# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_pm312_a
_database_code_depnum_ccdc_archive 'CCDC 2151990'
loop_
_audit_author_name
_audit_author_address
'Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H110 K N3 O6 Si Zn'
_chemical_formula_weight         1210.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

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

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

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

_cell_length_a                   15.8130(1)
_cell_length_b                   16.9447(1)
_cell_length_c                   25.5040(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.405(1)
_cell_angle_gamma                90
_cell_volume                     6831.65(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    30130
_cell_measurement_theta_min      3.398
_cell_measurement_theta_max      73.102


_exptl_crystal_description       lump
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             2624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .3
_exptl_absorpt_coefficient_mu    1.597
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.00869
_exptl_absorpt_correction_T_max  1


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60911
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.131
_diffrn_reflns_theta_max         73.089
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13559
_reflns_number_gt                11756
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    'SIR 92'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL in WinGX'
_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)+(0.0722P)²+1.8097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13559
_refine_ls_number_parameters     781
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.31831(2) 0.69409(2) 0.29339(2) 0.02347(7) Uani 1 1 d . . . . .
K1 K 0.84624(3) 0.74324(2) 0.51248(2) 0.03508(10) Uani 1 1 d . . . . .
Si1 Si 0.28814(3) 0.71871(2) 0.19251(2) 0.02176(10) Uani 1 1 d . . . . .
N2 N 0.36504(9) 0.66589(8) 0.22443(5) 0.0246(3) Uani 1 1 d . . . . .
O1 O 0.94096(11) 0.84847(9) 0.45850(6) 0.0491(4) Uani 1 1 d . . . . .
O4 O 0.73025(10) 0.64408(10) 0.55393(7) 0.0525(4) Uani 1 1 d D . . . .
N3 N 0.35178(9) 0.69956(8) 0.36495(5) 0.0264(3) Uani 1 1 d . . . . .
O2 O 0.97784(10) 0.63808(10) 0.51399(6) 0.0471(3) Uani 1 1 d . . . . .
N1 N 0.22516(9) 0.73330(8) 0.24493(5) 0.0239(3) Uani 1 1 d . . . . .
O3 O 0.91715(10) 0.77642(10) 0.60668(6) 0.0485(4) Uani 1 1 d . . . . .
C1 C 0.33356(10) 0.81228(9) 0.16248(6) 0.0249(3) Uani 1 1 d . . . . .
O5 O 0.71743(12) 0.85544(12) 0.50840(8) 0.0653(5) Uani 1 1 d D . . . .
C18 C 0.08305(11) 0.69711(10) 0.27206(6) 0.0281(3) Uani 1 1 d . . . . .
C6 C 0.37740(11) 0.86749(10) 0.19372(7) 0.0278(3) Uani 1 1 d . . . . .
H6 H 0.383284 0.858035 0.230340 0.033 Uiso 1 1 calc R U . . .
O6 O 0.79427(15) 0.68339(11) 0.42041(6) 0.0672(5) Uani 1 1 d D . . . .
C25 C 0.42538(11) 0.61094(10) 0.20882(6) 0.0264(3) Uani 1 1 d . . . . .
C7 C 0.23711(11) 0.67023(10) 0.13299(6) 0.0261(3) Uani 1 1 d . . . . .
C17 C 0.00079(11) 0.71994(12) 0.28372(7) 0.0344(4) Uani 1 1 d . . . . .
H17 H -0.038148 0.681149 0.294994 0.041 Uiso 1 1 calc R U . . .
C30 C 0.40452(12) 0.52920(10) 0.20657(7) 0.0302(3) Uani 1 1 d . . . . .
C13 C 0.14223(10) 0.75495(10) 0.25498(6) 0.0248(3) Uani 1 1 d . . . . .
C5 C 0.41260(11) 0.93558(11) 0.17309(7) 0.0322(4) Uani 1 1 d . . . . .
H5 H 0.441614 0.971950 0.195452 0.039 Uiso 1 1 calc R U . . .
C12 C 0.15412(12) 0.68742(11) 0.11628(7) 0.0317(4) Uani 1 1 d . . . . .
H12 H 0.119456 0.718413 0.138149 0.038 Uiso 1 1 calc R U . . .
C4 C 0.40507(12) 0.95013(11) 0.11951(8) 0.0343(4) Uani 1 1 d . . . . .
H4 H 0.428867 0.996535 0.105051 0.041 Uiso 1 1 calc R U . . .
C2 C 0.32726(11) 0.82884(10) 0.10858(7) 0.0289(3) Uani 1 1 d . . . . .
H2 H 0.298064 0.792886 0.086011 0.035 Uiso 1 1 calc R U . . .
C15 C 0.03137(12) 0.85414(11) 0.26346(7) 0.0341(4) Uani 1 1 d . . . . .
H15 H 0.013594 0.907542 0.260522 0.041 Uiso 1 1 calc R U . . .
C31 C 0.31577(12) 0.50201(10) 0.21955(7) 0.0325(4) Uani 1 1 d . . . . .
H31 H 0.276963 0.548019 0.213995 0.039 Uiso 1 1 calc R U . . .
C14 C 0.11437(11) 0.83449(10) 0.25173(6) 0.0280(3) Uani 1 1 d . . . . .
C3 C 0.36268(12) 0.89658(11) 0.08734(7) 0.0336(4) Uani 1 1 d . . . . .
H3 H 0.357763 0.906086 0.050678 0.040 Uiso 1 1 calc R U . . .
C41 C 0.44385(11) 0.70145(10) 0.37600(7) 0.0295(3) Uani 1 1 d . . . . .
C26 C 0.50880(11) 0.63346(11) 0.19682(7) 0.0310(4) Uani 1 1 d . . . . .
C37 C 0.29585(11) 0.74332(11) 0.40009(7) 0.0304(4) Uani 1 1 d . . . . .
C16 C -0.02557(11) 0.79770(13) 0.27927(8) 0.0371(4) Uani 1 1 d . . . . .
H16 H -0.082016 0.811970 0.286981 0.045 Uiso 1 1 calc R U . . .
C34 C 0.53445(12) 0.71954(11) 0.19744(8) 0.0364(4) Uani 1 1 d . . . . .
H34 H 0.486466 0.750218 0.212123 0.044 Uiso 1 1 calc R U . . .
C19 C 0.10873(11) 0.61091(11) 0.27780(7) 0.0314(4) Uani 1 1 d . . . . .
H19 H 0.171161 0.609588 0.284990 0.038 Uiso 1 1 calc R U . . .
C27 C 0.56832(12) 0.57593(12) 0.18423(8) 0.0386(4) Uani 1 1 d . . . . .
H27 H 0.624243 0.591657 0.176333 0.046 Uiso 1 1 calc R U . . .
C39 C 0.41299(14) 0.74043(13) 0.47037(7) 0.0410(4) Uani 1 1 d . . . . .
H39A H 0.425989 0.727582 0.507568 0.049 Uiso 1 1 calc R U . . .
H39B H 0.427895 0.796393 0.464372 0.049 Uiso 1 1 calc R U . . .
C29 C 0.46577(14) 0.47423(11) 0.19385(8) 0.0393(4) Uani 1 1 d . . . . .
H29 H 0.451131 0.419874 0.192541 0.047 Uiso 1 1 calc R U . . .
C22 C 0.17484(11) 0.89838(10) 0.23483(7) 0.0312(4) Uani 1 1 d . . . . .
H22 H 0.233171 0.875679 0.237312 0.037 Uiso 1 1 calc R U . . .
C38 C 0.31960(13) 0.72764(12) 0.45838(7) 0.0363(4) Uani 1 1 d . . . . .
H38A H 0.286221 0.763186 0.480694 0.044 Uiso 1 1 calc R U . . .
H38B H 0.304512 0.672616 0.467264 0.044 Uiso 1 1 calc R U . . .
C33 C 0.31165(14) 0.47845(12) 0.27736(8) 0.0415(4) Uani 1 1 d . . . . .
H33A H 0.350961 0.434822 0.284478 0.062 Uiso 1 1 calc R U . . .
H33B H 0.253985 0.461726 0.285185 0.062 Uiso 1 1 calc R U . . .
H33C H 0.327355 0.523718 0.299448 0.062 Uiso 1 1 calc R U . . .
C8 C 0.28564(13) 0.62342(11) 0.10003(7) 0.0357(4) Uani 1 1 d . . . . .
H8 H 0.341822 0.609769 0.110495 0.043 Uiso 1 1 calc R U . . .
C40 C 0.46426(13) 0.68740(12) 0.43476(7) 0.0377(4) Uani 1 1 d . . . . .
H40A H 0.452554 0.631547 0.443350 0.045 Uiso 1 1 calc R U . . .
H40B H 0.525261 0.697099 0.441653 0.045 Uiso 1 1 calc R U . . .
C20 C 0.09140(13) 0.56492(11) 0.22698(8) 0.0366(4) Uani 1 1 d . . . . .
H20A H 0.030453 0.564481 0.219041 0.055 Uiso 1 1 calc R U . . .
H20B H 0.111688 0.510588 0.231225 0.055 Uiso 1 1 calc R U . . .
H20C H 0.120981 0.590246 0.198153 0.055 Uiso 1 1 calc R U . . .
C11 C 0.12100(13) 0.66033(12) 0.06847(8) 0.0395(4) Uani 1 1 d . . . . .
H11 H 0.064500 0.672713 0.057954 0.047 Uiso 1 1 calc R U . . .
C43 C 0.48274(12) 0.63374(12) 0.34545(8) 0.0378(4) Uani 1 1 d . . . . .
H43A H 0.455693 0.583998 0.355209 0.057 Uiso 1 1 calc R U . . .
H43B H 0.543500 0.630811 0.353745 0.057 Uiso 1 1 calc R U . . .
H43C H 0.474018 0.642887 0.307764 0.057 Uiso 1 1 calc R U . . .
C32 C 0.28300(15) 0.43480(12) 0.18444(9) 0.0450(5) Uani 1 1 d . . . . .
H32A H 0.283516 0.451566 0.147673 0.068 Uiso 1 1 calc R U . . .
H32B H 0.225071 0.421370 0.193928 0.068 Uiso 1 1 calc R U . . .
H32C H 0.319445 0.388457 0.189248 0.068 Uiso 1 1 calc R U . . .
C9 C 0.25289(16) 0.59655(12) 0.05214(8) 0.0442(5) Uani 1 1 d . . . . .
H9 H 0.286927 0.565189 0.030121 0.053 Uiso 1 1 calc R U . . .
C42 C 0.48683(12) 0.77838(12) 0.35824(8) 0.0358(4) Uani 1 1 d . . . . .
H42A H 0.471467 0.788842 0.321435 0.054 Uiso 1 1 calc R U . . .
H42B H 0.548365 0.772815 0.362001 0.054 Uiso 1 1 calc R U . . .
H42C H 0.467946 0.822345 0.380008 0.054 Uiso 1 1 calc R U . . .
C45 C 0.29197(14) 0.83326(12) 0.39023(8) 0.0408(4) Uani 1 1 d . . . . .
H45A H 0.345752 0.857394 0.401439 0.061 Uiso 1 1 calc R U . . .
H45B H 0.245905 0.856193 0.410241 0.061 Uiso 1 1 calc R U . . .
H45C H 0.281791 0.843208 0.352751 0.061 Uiso 1 1 calc R U . . .
C10 C 0.17116(15) 0.61528(12) 0.03651(8) 0.0428(5) Uani 1 1 d . . . . .
H10 H 0.149315 0.597109 0.003646 0.051 Uiso 1 1 calc R U . . .
C28 C 0.54767(14) 0.49669(13) 0.18302(9) 0.0440(5) Uani 1 1 d . . . . .
H28 H 0.589046 0.458233 0.174877 0.053 Uiso 1 1 calc R U . . .
C24 C 0.17420(14) 0.97191(12) 0.26988(9) 0.0410(4) Uani 1 1 d . . . . .
H24A H 0.119417 0.998577 0.265953 0.062 Uiso 1 1 calc R U . . .
H24B H 0.219338 1.007910 0.259533 0.062 Uiso 1 1 calc R U . . .
H24C H 0.183440 0.956235 0.306564 0.062 Uiso 1 1 calc R U . . .
C54 C 1.01528(14) 0.83629(13) 0.42833(8) 0.0419(4) Uani 1 1 d . . . . .
H54A H 1.004701 0.795619 0.401080 0.050 Uiso 1 1 calc R U . . .
H54B H 1.063105 0.818807 0.451263 0.050 Uiso 1 1 calc R U . . .
C36 C 0.61216(13) 0.73440(14) 0.23290(10) 0.0470(5) Uani 1 1 d . . . . .
H36A H 0.601544 0.714444 0.268202 0.070 Uiso 1 1 calc R U . . .
H36B H 0.623623 0.791191 0.234625 0.070 Uiso 1 1 calc R U . . .
H36C H 0.661132 0.707093 0.218617 0.070 Uiso 1 1 calc R U . . .
C64 C 1.09276(15) 0.56921(13) 0.47812(8) 0.0454(5) Uani 1 1 d . . . . .
H64A H 1.134374 0.574912 0.449993 0.055 Uiso 1 1 calc R U . . .
H64B H 1.081998 0.512449 0.484283 0.055 Uiso 1 1 calc R U . . .
C63 C 1.12278(14) 0.61064(15) 0.52835(9) 0.0499(5) Uani 1 1 d . . . . .
H63A H 1.160610 0.576303 0.549820 0.060 Uiso 1 1 calc R U . . .
H63B H 1.152431 0.660607 0.520619 0.060 Uiso 1 1 calc R U . . .
C21 C 0.06624(14) 0.56838(13) 0.32334(8) 0.0432(5) Uani 1 1 d . . . . .
H21A H 0.073268 0.599812 0.355406 0.065 Uiso 1 1 calc R U . . .
H21B H 0.092513 0.516515 0.328638 0.065 Uiso 1 1 calc R U . . .
H21C H 0.005830 0.561663 0.315040 0.065 Uiso 1 1 calc R U . . .
C44 C 0.20654(12) 0.71118(14) 0.39037(7) 0.0392(4) Uani 1 1 d . . . . .
H44A H 0.186149 0.726883 0.355305 0.059 Uiso 1 1 calc R U . . .
H44B H 0.168756 0.732583 0.416740 0.059 Uiso 1 1 calc R U . . .
H44C H 0.207435 0.653471 0.392836 0.059 Uiso 1 1 calc R U . . .
C55 C 1.03516(15) 0.91525(15) 0.40319(9) 0.0483(5) Uani 1 1 d . . . . .
H55A H 1.072899 0.947548 0.426100 0.058 Uiso 1 1 calc R U . . .
H55B H 1.061497 0.908255 0.368676 0.058 Uiso 1 1 calc R U . . .
C23 C 0.15760(14) 0.91995(12) 0.17723(8) 0.0415(4) Uani 1 1 d . . . . .
H23A H 0.156361 0.871795 0.155940 0.062 Uiso 1 1 calc R U . . .
H23B H 0.202461 0.954907 0.165113 0.062 Uiso 1 1 calc R U . . .
H23C H 0.102932 0.946944 0.173778 0.062 Uiso 1 1 calc R U . . .
C62 C 1.03995(14) 0.62568(14) 0.55529(8) 0.0443(5) Uani 1 1 d . . . . .
H62A H 1.024422 0.579769 0.577049 0.053 Uiso 1 1 calc R U . . .
H62B H 1.044503 0.672850 0.578097 0.053 Uiso 1 1 calc R U . . .
C65 C 1.01196(15) 0.61291(14) 0.46489(9) 0.0468(5) Uani 1 1 d . . . . .
H65A H 1.023614 0.659074 0.442400 0.056 Uiso 1 1 calc R U . . .
H65B H 0.971448 0.577863 0.446004 0.056 Uiso 1 1 calc R U . . .
C35 C 0.54909(16) 0.75067(14) 0.14237(10) 0.0519(6) Uani 1 1 d . . . . .
H35A H 0.597040 0.722858 0.127236 0.078 Uiso 1 1 calc R U . . .
H35B H 0.561395 0.807305 0.144051 0.078 Uiso 1 1 calc R U . . .
H35C H 0.498249 0.741858 0.120406 0.078 Uiso 1 1 calc R U . . .
C58 C 0.90110(15) 0.71443(16) 0.64275(9) 0.0503(5) Uani 1 1 d . . . . .
H58A H 0.949738 0.706977 0.667439 0.060 Uiso 1 1 calc R U . . .
H58B H 0.889769 0.664163 0.624087 0.060 Uiso 1 1 calc R U . . .
C56 C 0.94785(17) 0.95169(14) 0.39750(10) 0.0528(5) Uani 1 1 d . . . . .
H56A H 0.950839 1.009928 0.395073 0.063 Uiso 1 1 calc R U . . .
H56B H 0.916512 0.930725 0.366435 0.063 Uiso 1 1 calc R U . . .
C57 C 0.90843(18) 0.92559(14) 0.44785(11) 0.0581(6) Uani 1 1 d . . . . .
H57A H 0.923910 0.962216 0.476761 0.070 Uiso 1 1 calc R U . . .
H57B H 0.846021 0.924142 0.443815 0.070 Uiso 1 1 calc R U . . .
C60 C 0.83892(16) 0.82962(17) 0.67671(10) 0.0556(6) Uani 1 1 d . . . . .
H60A H 0.862820 0.842616 0.711898 0.067 Uiso 1 1 calc R U . . .
H60B H 0.785764 0.859597 0.670964 0.067 Uiso 1 1 calc R U . . .
C69 C 0.6477(13) 0.650(2) 0.5302(17) 0.0533(18) Uani 0.377(5) 1 d D . P A 1
H69A H 0.650093 0.673168 0.494616 0.064 Uiso 0.377(5) 1 calc R U P A 1
H69B H 0.610010 0.682838 0.551810 0.064 Uiso 0.377(5) 1 calc R U P A 1
C59 C 0.82340(15) 0.74195(16) 0.67150(9) 0.0521(6) Uani 1 1 d . . . . .
H59A H 0.770884 0.730989 0.650850 0.062 Uiso 1 1 calc R U . . .
H59B H 0.819797 0.716424 0.706292 0.062 Uiso 1 1 calc R U . . .
C51 C 0.7592(2) 0.71387(17) 0.33398(11) 0.0520(7) Uani 0.871(4) 1 d D . P B 1
H51A H 0.784532 0.730578 0.300655 0.062 Uiso 0.871(4) 1 calc R U P B 1
H51B H 0.701121 0.735458 0.335640 0.062 Uiso 0.871(4) 1 calc R U P B 1
C66 C 0.7375(10) 0.5718(10) 0.5818(11) 0.0701(9) Uani 0.377(5) 1 d D . P A 1
H66A H 0.757301 0.581455 0.618358 0.084 Uiso 0.377(5) 1 calc R U P A 1
H66B H 0.778432 0.536420 0.564742 0.084 Uiso 0.377(5) 1 calc R U P A 1
C67 C 0.6493(5) 0.5346(4) 0.5809(3) 0.0589(9) Uani 0.377(5) 1 d D . P A 1
H67A H 0.651870 0.476280 0.581903 0.071 Uiso 0.377(5) 1 calc R U P A 1
H67B H 0.614522 0.554163 0.609875 0.071 Uiso 0.377(5) 1 calc R U P A 1
C52 C 0.7589(2) 0.62594(16) 0.33898(11) 0.0523(7) Uani 0.871(4) 1 d D . P B 1
H52A H 0.809536 0.602415 0.323072 0.063 Uiso 0.871(4) 1 calc R U P B 1
H52B H 0.707476 0.602771 0.322279 0.063 Uiso 0.871(4) 1 calc R U P B 1
C50 C 0.8122(2) 0.73991(19) 0.38008(11) 0.0522(8) Uani 0.871(4) 1 d D . P B 1
H50A H 0.872955 0.739281 0.371702 0.063 Uiso 0.871(4) 1 calc R U P B 1
H50B H 0.796385 0.793848 0.391106 0.063 Uiso 0.871(4) 1 calc R U P B 1
C61 C 0.90209(19) 0.84842(18) 0.63419(13) 0.0689(8) Uani 1 1 d . . . . .
H61A H 0.878622 0.888865 0.609887 0.083 Uiso 1 1 calc R U . . .
H61B H 0.955485 0.868771 0.650116 0.083 Uiso 1 1 calc R U . . .
C46 C 0.6981(5) 0.9167(4) 0.5451(2) 0.0681(15) Uani 0.645(6) 1 d D . P C 1
H46A H 0.735266 0.962899 0.540040 0.082 Uiso 0.645(6) 1 calc R U P C 1
H46B H 0.706113 0.897432 0.581551 0.082 Uiso 0.645(6) 1 calc R U P C 1
C53 C 0.7600(4) 0.6140(2) 0.39754(14) 0.0797(12) Uani 0.871(4) 1 d D . P B 1
H53A H 0.701919 0.604923 0.409864 0.096 Uiso 0.871(4) 1 calc R U P B 1
H53B H 0.795248 0.567732 0.407271 0.096 Uiso 0.871(4) 1 calc R U P B 1
C68 C 0.6179(15) 0.5649(18) 0.5281(7) 0.080(2) Uani 0.377(5) 1 d D . P A 1
H68A H 0.555528 0.561410 0.524588 0.096 Uiso 0.377(5) 1 calc R U P A 1
H68B H 0.643799 0.535762 0.498962 0.096 Uiso 0.377(5) 1 calc R U P A 1
C49 C 0.6506(5) 0.8499(6) 0.4696(3) 0.086(3) Uani 0.645(6) 1 d D . P C 1
H49A H 0.619463 0.799674 0.473743 0.103 Uiso 0.645(6) 1 calc R U P C 1
H49B H 0.674142 0.851271 0.434039 0.103 Uiso 0.645(6) 1 calc R U P C 1
C47 C 0.6063(8) 0.9387(8) 0.5344(5) 0.0946(19) Uani 0.645(6) 1 d D . P C 1
H47A H 0.568257 0.907564 0.556674 0.114 Uiso 0.645(6) 1 calc R U P C 1
H47B H 0.596809 0.995549 0.540886 0.114 Uiso 0.645(6) 1 calc R U P C 1
C48 C 0.5919(3) 0.9189(3) 0.4771(2) 0.0672(12) Uani 0.645(6) 1 d D . P C 1
H48A H 0.532336 0.903947 0.469663 0.081 Uiso 0.645(6) 1 calc R U P C 1
H48B H 0.607172 0.963823 0.454394 0.081 Uiso 0.645(6) 1 calc R U P C 1
C48A C 0.5812(5) 0.8884(5) 0.5032(4) 0.0672(12) Uani 0.355(6) 1 d D . P C 2
H48C H 0.532619 0.911069 0.483174 0.081 Uiso 0.355(6) 1 calc R U P C 2
H48D H 0.562673 0.840145 0.521596 0.081 Uiso 0.355(6) 1 calc R U P C 2
C49A C 0.6554(8) 0.8715(15) 0.4679(5) 0.086(3) Uani 0.355(6) 1 d D . P C 2
H49C H 0.644875 0.825302 0.444896 0.103 Uiso 0.355(6) 1 calc R U P C 2
H49D H 0.670538 0.917867 0.446432 0.103 Uiso 0.355(6) 1 calc R U P C 2
C47A C 0.6195(14) 0.9480(13) 0.5413(10) 0.0946(19) Uani 0.355(6) 1 d D . P C 2
H47C H 0.583344 0.958265 0.571698 0.114 Uiso 0.355(6) 1 calc R U P C 2
H47D H 0.634907 0.998227 0.524178 0.114 Uiso 0.355(6) 1 calc R U P C 2
C46A C 0.6963(11) 0.8968(8) 0.5553(4) 0.0681(15) Uani 0.355(6) 1 d D . P C 2
H46C H 0.744305 0.930012 0.567506 0.082 Uiso 0.355(6) 1 calc R U P C 2
H46D H 0.682551 0.858971 0.583401 0.082 Uiso 0.355(6) 1 calc R U P C 2
C50A C 0.8283(16) 0.7156(12) 0.3734(5) 0.0522(8) Uani 0.129(4) 1 d D . P B 2
H50C H 0.890663 0.710104 0.373723 0.063 Uiso 0.129(4) 1 calc R U P B 2
H50D H 0.813796 0.772208 0.369964 0.063 Uiso 0.129(4) 1 calc R U P B 2
C51A C 0.7885(13) 0.6685(13) 0.3282(6) 0.0520(7) Uani 0.129(4) 1 d D . P B 2
H51C H 0.763538 0.703338 0.300782 0.062 Uiso 0.129(4) 1 calc R U P B 2
H51D H 0.829715 0.632259 0.312233 0.062 Uiso 0.129(4) 1 calc R U P B 2
C52A C 0.7211(12) 0.6240(12) 0.3575(8) 0.0523(7) Uani 0.129(4) 1 d D . P B 2
H52C H 0.701381 0.576394 0.338309 0.063 Uiso 0.129(4) 1 calc R U P B 2
H52D H 0.672154 0.657883 0.365673 0.063 Uiso 0.129(4) 1 calc R U P B 2
C53A C 0.774(2) 0.6031(8) 0.4067(8) 0.0797(12) Uani 0.129(4) 1 d D . P B 2
H53C H 0.740521 0.576246 0.433721 0.096 Uiso 0.129(4) 1 calc R U P B 2
H53D H 0.824717 0.571470 0.398699 0.096 Uiso 0.129(4) 1 calc R U P B 2
C69A C 0.6491(8) 0.6393(11) 0.5285(10) 0.0533(18) Uani 0.623(5) 1 d D . P A 2
H69C H 0.654852 0.643936 0.490067 0.064 Uiso 0.623(5) 1 calc R U P A 2
H69D H 0.612538 0.682750 0.540536 0.064 Uiso 0.623(5) 1 calc R U P A 2
C68A C 0.6105(8) 0.5606(10) 0.5420(4) 0.080(2) Uani 0.623(5) 1 d D . P A 2
H68C H 0.579071 0.537575 0.511624 0.096 Uiso 0.623(5) 1 calc R U P A 2
H68D H 0.572229 0.565032 0.572029 0.096 Uiso 0.623(5) 1 calc R U P A 2
C67A C 0.6895(3) 0.5122(2) 0.55633(19) 0.0589(9) Uani 0.623(5) 1 d D . P A 2
H67C H 0.717230 0.491671 0.524739 0.071 Uiso 0.623(5) 1 calc R U P A 2
H67D H 0.676336 0.467830 0.580006 0.071 Uiso 0.623(5) 1 calc R U P A 2
C66A C 0.7438(7) 0.5754(5) 0.5843(6) 0.0701(9) Uani 0.623(5) 1 d D . P A 2
H66C H 0.725328 0.583436 0.620737 0.084 Uiso 0.623(5) 1 calc R U P A 2
H66D H 0.804289 0.560288 0.585055 0.084 Uiso 0.623(5) 1 calc R U P A 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 N3 1.8899(14) . ?
Zn1 N2 1.9828(13) . ?
Zn1 N1 2.0123(14) . ?
Zn1 Si1 2.6385(5) . ?
K1 O6 2.6689(17) . ?
K1 O3 2.6857(16) . ?
K1 O4 2.7203(16) . ?
K1 O1 2.7239(15) . ?
K1 O2 2.7393(16) . ?
K1 O5 2.7864(19) . ?
Si1 N2 1.7012(14) . ?
Si1 N1 1.7045(13) . ?
Si1 C7 1.8895(17) . ?
Si1 C1 1.9087(17) . ?
N2 C25 1.398(2) . ?
O1 C57 1.428(3) . ?
O1 C54 1.435(3) . ?
O4 C66A 1.412(6) . ?
O4 C66 1.419(9) . ?
O4 C69A 1.425(6) . ?
O4 C69 1.429(9) . ?
N3 C37 1.475(2) . ?
N3 C41 1.476(2) . ?
O2 C62 1.438(3) . ?
O2 C65 1.440(3) . ?
N1 C13 1.392(2) . ?
O3 C58 1.423(3) . ?
O3 C61 1.430(3) . ?
C1 C6 1.401(2) . ?
C1 C2 1.404(2) . ?
O5 C46A 1.431(9) . ?
O5 C49 1.432(7) . ?
O5 C49A 1.433(9) . ?
O5 C46 1.435(6) . ?
C18 C17 1.396(2) . ?
C18 C13 1.430(2) . ?
C18 C19 1.522(2) . ?
C6 C5 1.390(2) . ?
C6 H6 0.9500 . ?
O6 C53 1.415(4) . ?
O6 C50A 1.435(9) . ?
O6 C50 1.439(3) . ?
O6 C53A 1.439(10) . ?
C25 C26 1.414(2) . ?
C25 C30 1.425(2) . ?
C7 C8 1.399(2) . ?
C7 C12 1.400(3) . ?
C17 C16 1.386(3) . ?
C17 H17 0.9500 . ?
C30 C29 1.388(2) . ?
C30 C31 1.521(2) . ?
C13 C14 1.420(2) . ?
C5 C4 1.391(3) . ?
C5 H5 0.9500 . ?
C12 C11 1.393(3) . ?
C12 H12 0.9500 . ?
C4 C3 1.385(3) . ?
C4 H4 0.9500 . ?
C2 C3 1.393(2) . ?
C2 H2 0.9500 . ?
C15 C16 1.380(3) . ?
C15 C14 1.394(2) . ?
C15 H15 0.9500 . ?
C31 C33 1.531(3) . ?
C31 C32 1.531(3) . ?
C31 H31 1.0000 . ?
C14 C22 1.514(2) . ?
C3 H3 0.9500 . ?
C41 C43 1.525(3) . ?
C41 C42 1.543(2) . ?
C41 C40 1.544(2) . ?
C26 C27 1.398(2) . ?
C26 C34 1.514(3) . ?
C37 C44 1.528(3) . ?
C37 C45 1.545(3) . ?
C37 C38 1.547(2) . ?
C16 H16 0.9500 . ?
C34 C35 1.523(3) . ?
C34 C36 1.529(3) . ?
C34 H34 1.0000 . ?
C19 C20 1.531(3) . ?
C19 C21 1.536(2) . ?
C19 H19 1.0000 . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C39 C38 1.516(3) . ?
C39 C40 1.525(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C29 C28 1.384(3) . ?
C29 H29 0.9500 . ?
C22 C23 1.532(3) . ?
C22 C24 1.534(3) . ?
C22 H22 1.0000 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11 C10 1.381(3) . ?
C11 H11 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C10 H10 0.9500 . ?
C28 H28 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C54 C55 1.520(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C64 C65 1.508(3) . ?
C64 C63 1.526(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C63 C62 1.516(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C55 C56 1.516(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C58 C59 1.519(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C56 C57 1.507(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C60 C59 1.511(4) . ?
C60 C61 1.526(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C69 C68 1.520(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C51 C50 1.493(4) . ?
C51 C52 1.495(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C66 C67 1.530(10) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.512(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C52 C53 1.507(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C46 C47 1.517(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C49 C48 1.508(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C47 C48 1.510(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48A C47A 1.516(10) . ?
C48A C49A 1.524(10) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C47A C46A 1.527(10) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C50A C51A 1.524(10) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C51A C52A 1.518(10) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52A C53A 1.531(10) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C69A C68A 1.511(8) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C68A C67A 1.531(9) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C67A C66A 1.537(9) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C66A H66C 0.9900 . ?
C66A H66D 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 Zn1 N2 140.06(6) . . ?
N3 Zn1 N1 139.50(6) . . ?
N2 Zn1 N1 79.50(5) . . ?
N3 Zn1 Si1 166.79(5) . . ?
N2 Zn1 Si1 40.14(4) . . ?
N1 Zn1 Si1 40.24(4) . . ?
O6 K1 O3 168.34(6) . . ?
O6 K1 O4 84.91(6) . . ?
O3 K1 O4 93.00(5) . . ?
O6 K1 O1 88.01(6) . . ?
O3 K1 O1 95.30(5) . . ?
O4 K1 O1 170.10(5) . . ?
O6 K1 O2 89.00(6) . . ?
O3 K1 O2 79.82(5) . . ?
O4 K1 O2 96.43(5) . . ?
O1 K1 O2 90.34(5) . . ?
O6 K1 O5 91.00(7) . . ?
O3 K1 O5 100.33(6) . . ?
O4 K1 O5 86.37(6) . . ?
O1 K1 O5 86.85(6) . . ?
O2 K1 O5 177.19(6) . . ?
N2 Si1 N1 97.21(7) . . ?
N2 Si1 C7 116.22(7) . . ?
N1 Si1 C7 116.55(7) . . ?
N2 Si1 C1 110.95(7) . . ?
N1 Si1 C1 115.28(7) . . ?
C7 Si1 C1 101.32(7) . . ?
N2 Si1 Zn1 48.71(5) . . ?
N1 Si1 Zn1 49.70(5) . . ?
C7 Si1 Zn1 141.09(5) . . ?
C1 Si1 Zn1 117.50(5) . . ?
C25 N2 Si1 134.34(11) . . ?
C25 N2 Zn1 133.23(11) . . ?
Si1 N2 Zn1 91.16(6) . . ?
C57 O1 C54 109.00(16) . . ?
C57 O1 K1 119.68(13) . . ?
C54 O1 K1 130.13(12) . . ?
C66A O4 C69A 109.0(9) . . ?
C66 O4 C69 109.7(15) . . ?
C66A O4 K1 128.9(5) . . ?
C66 O4 K1 132.9(7) . . ?
C69A O4 K1 117.8(9) . . ?
C69 O4 K1 114.1(16) . . ?
C37 N3 C41 118.45(14) . . ?
C37 N3 Zn1 116.98(11) . . ?
C41 N3 Zn1 115.91(11) . . ?
C62 O2 C65 109.27(16) . . ?
C62 O2 K1 127.61(12) . . ?
C65 O2 K1 118.76(13) . . ?
C13 N1 Si1 138.95(12) . . ?
C13 N1 Zn1 130.74(11) . . ?
Si1 N1 Zn1 90.06(6) . . ?
C58 O3 C61 106.14(19) . . ?
C58 O3 K1 110.28(13) . . ?
C61 O3 K1 123.13(18) . . ?
C6 C1 C2 116.46(15) . . ?
C6 C1 Si1 120.82(12) . . ?
C2 C1 Si1 122.71(13) . . ?
C46A O5 C49A 109.8(9) . . ?
C49 O5 C46 109.4(5) . . ?
C46A O5 K1 119.2(6) . . ?
C49 O5 K1 120.5(3) . . ?
C49A O5 K1 130.0(7) . . ?
C46 O5 K1 129.5(3) . . ?
C17 C18 C13 119.66(16) . . ?
C17 C18 C19 119.55(16) . . ?
C13 C18 C19 120.79(15) . . ?
C5 C6 C1 122.42(16) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
C53 O6 C50 109.8(2) . . ?
C50A O6 C53A 104.0(11) . . ?
C53 O6 K1 141.74(18) . . ?
C50A O6 K1 118.5(7) . . ?
C50 O6 K1 108.33(16) . . ?
C53A O6 K1 129.4(7) . . ?
N2 C25 C26 121.93(16) . . ?
N2 C25 C30 120.00(15) . . ?
C26 C25 C30 118.03(15) . . ?
C8 C7 C12 117.32(16) . . ?
C8 C7 Si1 119.98(14) . . ?
C12 C7 Si1 122.18(13) . . ?
C16 C17 C18 121.73(17) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C29 C30 C25 119.99(17) . . ?
C29 C30 C31 120.02(17) . . ?
C25 C30 C31 119.97(15) . . ?
N1 C13 C14 122.14(15) . . ?
N1 C13 C18 120.13(15) . . ?
C14 C13 C18 117.64(15) . . ?
C6 C5 C4 119.57(17) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C11 C12 C7 121.82(18) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C3 C4 C5 119.63(16) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C3 C2 C1 121.73(16) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C16 C15 C14 121.44(17) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C30 C31 C33 110.48(16) . . ?
C30 C31 C32 113.51(16) . . ?
C33 C31 C32 110.34(16) . . ?
C30 C31 H31 107.4 . . ?
C33 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
C15 C14 C13 120.45(16) . . ?
C15 C14 C22 119.67(16) . . ?
C13 C14 C22 119.88(15) . . ?
C4 C3 C2 120.19(17) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
N3 C41 C43 107.11(14) . . ?
N3 C41 C42 113.68(14) . . ?
C43 C41 C42 107.43(15) . . ?
N3 C41 C40 111.33(14) . . ?
C43 C41 C40 107.62(15) . . ?
C42 C41 C40 109.39(15) . . ?
C27 C26 C25 119.90(17) . . ?
C27 C26 C34 119.52(17) . . ?
C25 C26 C34 120.59(15) . . ?
N3 C37 C44 106.73(15) . . ?
N3 C37 C45 114.77(14) . . ?
C44 C37 C45 106.99(17) . . ?
N3 C37 C38 111.25(15) . . ?
C44 C37 C38 107.23(14) . . ?
C45 C37 C38 109.48(15) . . ?
C15 C16 C17 119.05(16) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C26 C34 C35 111.76(18) . . ?
C26 C34 C36 112.09(17) . . ?
C35 C34 C36 110.51(18) . . ?
C26 C34 H34 107.4 . . ?
C35 C34 H34 107.4 . . ?
C36 C34 H34 107.4 . . ?
C18 C19 C20 111.42(15) . . ?
C18 C19 C21 113.74(16) . . ?
C20 C19 C21 109.20(15) . . ?
C18 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C28 C27 C26 121.52(18) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C38 C39 C40 108.97(16) . . ?
C38 C39 H39A 109.9 . . ?
C40 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
C40 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C28 C29 C30 121.58(18) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C14 C22 C23 110.17(16) . . ?
C14 C22 C24 113.68(15) . . ?
C23 C22 C24 111.21(16) . . ?
C14 C22 H22 107.1 . . ?
C23 C22 H22 107.1 . . ?
C24 C22 H22 107.1 . . ?
C39 C38 C37 112.43(15) . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.9 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C9 C8 C7 121.01(18) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C39 C40 C41 112.69(16) . . ?
C39 C40 H40A 109.1 . . ?
C41 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
C41 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C11 C12 119.32(19) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C10 C9 C8 120.27(19) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C45 H45A 109.5 . . ?
C37 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C37 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C9 C10 C11 120.25(18) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C27 C28 C29 118.97(17) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C54 C55 106.27(17) . . ?
O1 C54 H54A 110.5 . . ?
C55 C54 H54A 110.5 . . ?
O1 C54 H54B 110.5 . . ?
C55 C54 H54B 110.5 . . ?
H54A C54 H54B 108.7 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C65 C64 C63 101.91(18) . . ?
C65 C64 H64A 111.4 . . ?
C63 C64 H64A 111.4 . . ?
C65 C64 H64B 111.4 . . ?
C63 C64 H64B 111.4 . . ?
H64A C64 H64B 109.3 . . ?
C62 C63 C64 101.74(18) . . ?
C62 C63 H63A 111.4 . . ?
C64 C63 H63A 111.4 . . ?
C62 C63 H63B 111.4 . . ?
C64 C63 H63B 111.4 . . ?
H63A C63 H63B 109.3 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C37 C44 H44A 109.5 . . ?
C37 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C37 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C56 C55 C54 101.63(18) . . ?
C56 C55 H55A 111.4 . . ?
C54 C55 H55A 111.4 . . ?
C56 C55 H55B 111.4 . . ?
C54 C55 H55B 111.4 . . ?
H55A C55 H55B 109.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C62 C63 105.95(17) . . ?
O2 C62 H62A 110.5 . . ?
C63 C62 H62A 110.5 . . ?
O2 C62 H62B 110.5 . . ?
C63 C62 H62B 110.5 . . ?
H62A C62 H62B 108.7 . . ?
O2 C65 C64 106.53(18) . . ?
O2 C65 H65A 110.4 . . ?
C64 C65 H65A 110.4 . . ?
O2 C65 H65B 110.4 . . ?
C64 C65 H65B 110.4 . . ?
H65A C65 H65B 108.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C58 C59 104.2(2) . . ?
O3 C58 H58A 110.9 . . ?
C59 C58 H58A 110.9 . . ?
O3 C58 H58B 110.9 . . ?
C59 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?
C57 C56 C55 101.2(2) . . ?
C57 C56 H56A 111.5 . . ?
C55 C56 H56A 111.5 . . ?
C57 C56 H56B 111.5 . . ?
C55 C56 H56B 111.5 . . ?
H56A C56 H56B 109.4 . . ?
O1 C57 C56 106.02(19) . . ?
O1 C57 H57A 110.5 . . ?
C56 C57 H57A 110.5 . . ?
O1 C57 H57B 110.5 . . ?
C56 C57 H57B 110.5 . . ?
H57A C57 H57B 108.7 . . ?
C59 C60 C61 104.5(2) . . ?
C59 C60 H60A 110.8 . . ?
C61 C60 H60A 110.8 . . ?
C59 C60 H60B 110.8 . . ?
C61 C60 H60B 110.8 . . ?
H60A C60 H60B 108.9 . . ?
O4 C69 C68 103(2) . . ?
O4 C69 H69A 111.2 . . ?
C68 C69 H69A 111.2 . . ?
O4 C69 H69B 111.2 . . ?
C68 C69 H69B 111.2 . . ?
H69A C69 H69B 109.1 . . ?
C60 C59 C58 102.3(2) . . ?
C60 C59 H59A 111.3 . . ?
C58 C59 H59A 111.3 . . ?
C60 C59 H59B 111.3 . . ?
C58 C59 H59B 111.3 . . ?
H59A C59 H59B 109.2 . . ?
C50 C51 C52 103.3(2) . . ?
C50 C51 H51A 111.1 . . ?
C52 C51 H51A 111.1 . . ?
C50 C51 H51B 111.1 . . ?
C52 C51 H51B 111.1 . . ?
H51A C51 H51B 109.1 . . ?
O4 C66 C67 106.5(8) . . ?
O4 C66 H66A 110.4 . . ?
C67 C66 H66A 110.4 . . ?
O4 C66 H66B 110.4 . . ?
C67 C66 H66B 110.4 . . ?
H66A C66 H66B 108.6 . . ?
C68 C67 C66 98.9(14) . . ?
C68 C67 H67A 112.0 . . ?
C66 C67 H67A 112.0 . . ?
C68 C67 H67B 112.0 . . ?
C66 C67 H67B 112.0 . . ?
H67A C67 H67B 109.7 . . ?
C51 C52 C53 102.6(2) . . ?
C51 C52 H52A 111.2 . . ?
C53 C52 H52A 111.2 . . ?
C51 C52 H52B 111.2 . . ?
C53 C52 H52B 111.2 . . ?
H52A C52 H52B 109.2 . . ?
O6 C50 C51 104.5(2) . . ?
O6 C50 H50A 110.9 . . ?
C51 C50 H50A 110.9 . . ?
O6 C50 H50B 110.9 . . ?
C51 C50 H50B 110.9 . . ?
H50A C50 H50B 108.9 . . ?
O3 C61 C60 106.9(2) . . ?
O3 C61 H61A 110.3 . . ?
C60 C61 H61A 110.3 . . ?
O3 C61 H61B 110.3 . . ?
C60 C61 H61B 110.3 . . ?
H61A C61 H61B 108.6 . . ?
O5 C46 C47 106.2(6) . . ?
O5 C46 H46A 110.5 . . ?
C47 C46 H46A 110.5 . . ?
O5 C46 H46B 110.5 . . ?
C47 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
O6 C53 C52 107.0(3) . . ?
O6 C53 H53A 110.3 . . ?
C52 C53 H53A 110.3 . . ?
O6 C53 H53B 110.3 . . ?
C52 C53 H53B 110.3 . . ?
H53A C53 H53B 108.6 . . ?
C67 C68 C69 101(2) . . ?
C67 C68 H68A 111.5 . . ?
C69 C68 H68A 111.5 . . ?
C67 C68 H68B 111.5 . . ?
C69 C68 H68B 111.5 . . ?
H68A C68 H68B 109.3 . . ?
O5 C49 C48 107.9(5) . . ?
O5 C49 H49A 110.1 . . ?
C48 C49 H49A 110.1 . . ?
O5 C49 H49B 110.1 . . ?
C48 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
C48 C47 C46 103.9(8) . . ?
C48 C47 H47A 111.0 . . ?
C46 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
C46 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C49 C48 C47 102.5(6) . . ?
C49 C48 H48A 111.3 . . ?
C47 C48 H48A 111.3 . . ?
C49 C48 H48B 111.3 . . ?
C47 C48 H48B 111.3 . . ?
H48A C48 H48B 109.2 . . ?
C47A C48A C49A 101.7(14) . . ?
C47A C48A H48C 111.4 . . ?
C49A C48A H48C 111.4 . . ?
C47A C48A H48D 111.4 . . ?
C49A C48A H48D 111.4 . . ?
H48C C48A H48D 109.3 . . ?
O5 C49A C48A 97.6(8) . . ?
O5 C49A H49C 112.2 . . ?
C48A C49A H49C 112.2 . . ?
O5 C49A H49D 112.2 . . ?
C48A C49A H49D 112.2 . . ?
H49C C49A H49D 109.8 . . ?
C48A C47A C46A 94.2(10) . . ?
C48A C47A H47C 112.9 . . ?
C46A C47A H47C 112.9 . . ?
C48A C47A H47D 112.9 . . ?
C46A C47A H47D 112.9 . . ?
H47C C47A H47D 110.3 . . ?
O5 C46A C47A 106.5(11) . . ?
O5 C46A H46C 110.4 . . ?
C47A C46A H46C 110.4 . . ?
O5 C46A H46D 110.4 . . ?
C47A C46A H46D 110.4 . . ?
H46C C46A H46D 108.6 . . ?
O6 C50A C51A 106.1(10) . . ?
O6 C50A H50C 110.5 . . ?
C51A C50A H50C 110.5 . . ?
O6 C50A H50D 110.5 . . ?
C51A C50A H50D 110.5 . . ?
H50C C50A H50D 108.7 . . ?
C52A C51A C50A 99.8(12) . . ?
C52A C51A H51C 111.8 . . ?
C50A C51A H51C 111.8 . . ?
C52A C51A H51D 111.8 . . ?
C50A C51A H51D 111.8 . . ?
H51C C51A H51D 109.5 . . ?
C51A C52A C53A 98.2(11) . . ?
C51A C52A H52C 112.1 . . ?
C53A C52A H52C 112.1 . . ?
C51A C52A H52D 112.1 . . ?
C53A C52A H52D 112.1 . . ?
H52C C52A H52D 109.8 . . ?
O6 C53A C52A 95.4(12) . . ?
O6 C53A H53C 112.7 . . ?
C52A C53A H53C 112.7 . . ?
O6 C53A H53D 112.7 . . ?
C52A C53A H53D 112.7 . . ?
H53C C53A H53D 110.1 . . ?
O4 C69A C68A 108.1(12) . . ?
O4 C69A H69C 110.1 . . ?
C68A C69A H69C 110.1 . . ?
O4 C69A H69D 110.1 . . ?
C68A C69A H69D 110.1 . . ?
H69C C69A H69D 108.4 . . ?
C69A C68A C67A 101.2(10) . . ?
C69A C68A H68C 111.5 . . ?
C67A C68A H68C 111.5 . . ?
C69A C68A H68D 111.5 . . ?
C67A C68A H68D 111.5 . . ?
H68C C68A H68D 109.3 . . ?
C68A C67A C66A 100.5(8) . . ?
C68A C67A H67C 111.7 . . ?
C66A C67A H67C 111.7 . . ?
C68A C67A H67D 111.7 . . ?
C66A C67A H67D 111.7 . . ?
H67C C67A H67D 109.4 . . ?
O4 C66A C67A 104.1(6) . . ?
O4 C66A H66C 110.9 . . ?
C67A C66A H66C 110.9 . . ?
O4 C66A H66D 110.9 . . ?
C67A C66A H66D 110.9 . . ?
H66C C66A H66D 109.0 . . ?

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
N1 Si1 N2 C25 156.02(16) . . . . ?
C7 Si1 N2 C25 31.65(19) . . . . ?
C1 Si1 N2 C25 -83.37(17) . . . . ?
Zn1 Si1 N2 C25 167.9(2) . . . . ?
N1 Si1 N2 Zn1 -11.84(7) . . . . ?
C7 Si1 N2 Zn1 -136.21(6) . . . . ?
C1 Si1 N2 Zn1 108.78(7) . . . . ?
N2 Zn1 N3 C37 165.81(11) . . . . ?
N1 Zn1 N3 C37 1.82(17) . . . . ?
Si1 Zn1 N3 C37 82.9(2) . . . . ?
N2 Zn1 N3 C41 18.51(17) . . . . ?
N1 Zn1 N3 C41 -145.48(11) . . . . ?
Si1 Zn1 N3 C41 -64.4(3) . . . . ?
N2 Si1 N1 C13 -162.56(18) . . . . ?
C7 Si1 N1 C13 -38.4(2) . . . . ?
C1 Si1 N1 C13 80.16(19) . . . . ?
Zn1 Si1 N1 C13 -174.2(2) . . . . ?
N2 Si1 N1 Zn1 11.66(7) . . . . ?
C7 Si1 N1 Zn1 135.79(7) . . . . ?
C1 Si1 N1 Zn1 -105.61(7) . . . . ?
C2 C1 C6 C5 0.5(2) . . . . ?
Si1 C1 C6 C5 178.85(13) . . . . ?
Si1 N2 C25 C26 94.2(2) . . . . ?
Zn1 N2 C25 C26 -102.57(18) . . . . ?
Si1 N2 C25 C30 -88.2(2) . . . . ?
Zn1 N2 C25 C30 75.0(2) . . . . ?
N2 Si1 C7 C8 -36.12(16) . . . . ?
N1 Si1 C7 C8 -149.85(13) . . . . ?
C1 Si1 C7 C8 84.22(15) . . . . ?
Zn1 Si1 C7 C8 -91.99(15) . . . . ?
N2 Si1 C7 C12 152.46(13) . . . . ?
N1 Si1 C7 C12 38.73(16) . . . . ?
C1 Si1 C7 C12 -87.21(15) . . . . ?
Zn1 Si1 C7 C12 96.58(15) . . . . ?
C13 C18 C17 C16 -0.1(3) . . . . ?
C19 C18 C17 C16 179.80(17) . . . . ?
N2 C25 C30 C29 -176.48(16) . . . . ?
C26 C25 C30 C29 1.2(3) . . . . ?
N2 C25 C30 C31 1.9(2) . . . . ?
C26 C25 C30 C31 179.54(16) . . . . ?
Si1 N1 C13 C14 -77.2(2) . . . . ?
Zn1 N1 C13 C14 110.40(16) . . . . ?
Si1 N1 C13 C18 106.36(19) . . . . ?
Zn1 N1 C13 C18 -66.0(2) . . . . ?
C17 C18 C13 N1 177.88(15) . . . . ?
C19 C18 C13 N1 -2.0(2) . . . . ?
C17 C18 C13 C14 1.3(2) . . . . ?
C19 C18 C13 C14 -178.55(15) . . . . ?
C1 C6 C5 C4 -0.4(3) . . . . ?
C8 C7 C12 C11 -1.0(3) . . . . ?
Si1 C7 C12 C11 170.68(14) . . . . ?
C6 C5 C4 C3 -0.1(3) . . . . ?
C6 C1 C2 C3 0.0(2) . . . . ?
Si1 C1 C2 C3 -178.40(14) . . . . ?
C29 C30 C31 C33 84.5(2) . . . . ?
C25 C30 C31 C33 -93.91(19) . . . . ?
C29 C30 C31 C32 -40.1(2) . . . . ?
C25 C30 C31 C32 141.55(17) . . . . ?
C16 C15 C14 C13 1.0(3) . . . . ?
C16 C15 C14 C22 -179.67(17) . . . . ?
N1 C13 C14 C15 -178.27(16) . . . . ?
C18 C13 C14 C15 -1.8(2) . . . . ?
N1 C13 C14 C22 2.4(2) . . . . ?
C18 C13 C14 C22 178.90(15) . . . . ?
C5 C4 C3 C2 0.5(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C37 N3 C41 C43 163.15(15) . . . . ?
Zn1 N3 C41 C43 -50.05(17) . . . . ?
C37 N3 C41 C42 -78.35(19) . . . . ?
Zn1 N3 C41 C42 68.45(17) . . . . ?
C37 N3 C41 C40 45.7(2) . . . . ?
Zn1 N3 C41 C40 -167.46(12) . . . . ?
N2 C25 C26 C27 176.41(16) . . . . ?
C30 C25 C26 C27 -1.2(3) . . . . ?
N2 C25 C26 C34 -3.6(3) . . . . ?
C30 C25 C26 C34 178.77(16) . . . . ?
C41 N3 C37 C44 -162.85(15) . . . . ?
Zn1 N3 C37 C44 50.70(17) . . . . ?
C41 N3 C37 C45 78.8(2) . . . . ?
Zn1 N3 C37 C45 -67.63(18) . . . . ?
C41 N3 C37 C38 -46.2(2) . . . . ?
Zn1 N3 C37 C38 167.37(12) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C18 C17 C16 C15 -0.8(3) . . . . ?
C27 C26 C34 C35 70.4(2) . . . . ?
C25 C26 C34 C35 -109.6(2) . . . . ?
C27 C26 C34 C36 -54.3(2) . . . . ?
C25 C26 C34 C36 125.73(18) . . . . ?
C17 C18 C19 C20 89.50(19) . . . . ?
C13 C18 C19 C20 -90.64(19) . . . . ?
C17 C18 C19 C21 -34.4(2) . . . . ?
C13 C18 C19 C21 145.42(17) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C34 C26 C27 C28 -179.79(19) . . . . ?
C25 C30 C29 C28 -0.1(3) . . . . ?
C31 C30 C29 C28 -178.48(19) . . . . ?
C15 C14 C22 C23 -78.1(2) . . . . ?
C13 C14 C22 C23 101.23(18) . . . . ?
C15 C14 C22 C24 47.5(2) . . . . ?
C13 C14 C22 C24 -133.19(17) . . . . ?
C40 C39 C38 C37 -57.1(2) . . . . ?
N3 C37 C38 C39 51.2(2) . . . . ?
C44 C37 C38 C39 167.59(17) . . . . ?
C45 C37 C38 C39 -76.7(2) . . . . ?
C12 C7 C8 C9 1.2(3) . . . . ?
Si1 C7 C8 C9 -170.59(16) . . . . ?
C38 C39 C40 C41 56.7(2) . . . . ?
N3 C41 C40 C39 -50.2(2) . . . . ?
C43 C41 C40 C39 -167.31(16) . . . . ?
C42 C41 C40 C39 76.3(2) . . . . ?
C7 C12 C11 C10 0.0(3) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C12 C11 C10 C9 0.8(3) . . . . ?
C26 C27 C28 C29 0.9(3) . . . . ?
C30 C29 C28 C27 -0.9(3) . . . . ?
C57 O1 C54 C55 7.6(2) . . . . ?
K1 O1 C54 C55 174.76(13) . . . . ?
C65 C64 C63 C62 37.5(2) . . . . ?
O1 C54 C55 C56 -29.4(2) . . . . ?
C65 O2 C62 C63 13.9(2) . . . . ?
K1 O2 C62 C63 -141.98(15) . . . . ?
C64 C63 C62 O2 -32.2(2) . . . . ?
C62 O2 C65 C64 10.7(2) . . . . ?
K1 O2 C65 C64 169.03(13) . . . . ?
C63 C64 C65 O2 -30.4(2) . . . . ?
C61 O3 C58 C59 40.1(2) . . . . ?
K1 O3 C58 C59 -95.44(17) . . . . ?
C54 C55 C56 C57 38.6(2) . . . . ?
C54 O1 C57 C56 17.8(3) . . . . ?
K1 O1 C57 C56 -150.95(16) . . . . ?
C55 C56 C57 O1 -35.5(3) . . . . ?
C66 O4 C69 C68 -21(3) . . . . ?
K1 O4 C69 C68 141.2(18) . . . . ?
C61 C60 C59 C58 21.0(3) . . . . ?
O3 C58 C59 C60 -37.5(2) . . . . ?
C69 O4 C66 C67 -7(3) . . . . ?
K1 O4 C66 C67 -164.7(6) . . . . ?
O4 C66 C67 C68 32(2) . . . . ?
C50 C51 C52 C53 34.4(4) . . . . ?
C53 O6 C50 C51 19.9(4) . . . . ?
K1 O6 C50 C51 -163.42(19) . . . . ?
C52 C51 C50 O6 -33.8(3) . . . . ?
C58 O3 C61 C60 -26.2(3) . . . . ?
K1 O3 C61 C60 102.0(2) . . . . ?
C59 C60 C61 O3 2.0(3) . . . . ?
C49 O5 C46 C47 11.7(10) . . . . ?
K1 O5 C46 C47 -159.2(7) . . . . ?
C50 O6 C53 C52 2.1(5) . . . . ?
K1 O6 C53 C52 -172.8(2) . . . . ?
C51 C52 C53 O6 -23.1(5) . . . . ?
C66 C67 C68 C69 -43(2) . . . . ?
O4 C69 C68 C67 41(3) . . . . ?
C46 O5 C49 C48 8.8(9) . . . . ?
K1 O5 C49 C48 -179.4(4) . . . . ?
O5 C46 C47 C48 -27.3(11) . . . . ?
O5 C49 C48 C47 -25.4(10) . . . . ?
C46 C47 C48 C49 31.4(11) . . . . ?
C46A O5 C49A C48A -27.2(16) . . . . ?
K1 O5 C49A C48A 141.4(6) . . . . ?
C47A C48A C49A O5 50.5(17) . . . . ?
C49A C48A C47A C46A -51.9(19) . . . . ?
C49A O5 C46A C47A -5.2(19) . . . . ?
K1 O5 C46A C47A -175.3(13) . . . . ?
C48A C47A C46A O5 35(2) . . . . ?
C53A O6 C50A C51A 27(2) . . . . ?
K1 O6 C50A C51A 178.7(12) . . . . ?
O6 C50A C51A C52A 11(2) . . . . ?
C50A C51A C52A C53A -42(2) . . . . ?
C50A O6 C53A C52A -53(2) . . . . ?
K1 O6 C53A C52A 160.0(7) . . . . ?
C51A C52A C53A O6 58(2) . . . . ?
C66A O4 C69A C68A -3(2) . . . . ?
K1 O4 C69A C68A 156.2(11) . . . . ?
O4 C69A C68A C67A -22.9(17) . . . . ?
C69A C68A C67A C66A 37.1(13) . . . . ?
C69A O4 C66A C67A 27.1(16) . . . . ?
K1 O4 C66A C67A -128.6(4) . . . . ?
C68A C67A C66A O4 -40.2(11) . . . . ?

_refine_diff_density_max         0.619
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.064


####################################################################### 
# 
# 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_19EH020_PM473
_database_code_depnum_ccdc_archive 'CCDC 2152000'
loop_
_audit_author_name
_audit_author_address
'Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;

_audit_creation_date             2022-03-03T14:22:55-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C52 H52 F10 K N2 O Si Zn'
_chemical_formula_sum            'C52 H52 F10 K N2 O Si Zn'
_chemical_formula_weight         1043.51

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.92365(17)
_cell_length_b                   15.3180(4)
_cell_length_c                   15.4312(2)
_cell_angle_alpha                86.8366(16)
_cell_angle_beta                 86.8944(13)
_cell_angle_gamma                72.2944(17)
_cell_volume                     2454.12(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    20668
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      76.442

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             1078

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.58024
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.891
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.253
_oxdiff_exptl_absorpt_empirical_full_min 0.531

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0409253
_diffrn_orient_matrix_ub_12      0.0387452
_diffrn_orient_matrix_ub_13      0.0798798
_diffrn_orient_matrix_ub_21      -0.0505792
_diffrn_orient_matrix_ub_22      0.0977604
_diffrn_orient_matrix_ub_23      -0.0407331
_diffrn_orient_matrix_ub_31      -0.1331066
_diffrn_orient_matrix_ub_32      0.0102868
_diffrn_orient_matrix_ub_33      0.0444169
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_number            47554
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         77.371
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.978
_reflns_Friedel_coverage         0
_reflns_number_total             10199
_reflns_number_gt                8910
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  55.00   0.50    0.80    --  -18.75  38.00  90.00  172
  2  ω     26.00 121.00   0.50    0.80    --   48.03  77.00 120.00  190
  3  ω     85.00 174.00   0.50    3.10    --  107.16  77.00 120.00  178
  4  ω     95.00 174.00   0.50    3.10    --  107.16  19.00  30.00  158
  5  ω     95.00 174.00   0.50    3.10    --  107.16  19.00 -60.00  158
  6  ω     98.00 174.00   0.50    3.10    --  107.16  87.00-148.00  152
  7  ω     95.00 174.00   0.50    3.10    --  107.16  19.00 -90.00  158
  8  ω     95.00 174.00   0.50    3.10    --  107.16  19.00-180.00  158
  9  ω     94.00 174.00   0.50    3.10    --  107.16  38.00-180.00  160
 10  ω     85.00 174.00   0.50    3.10    --  107.16  77.00   0.00  178
 11  ω     85.00 174.00   0.50    3.10    --  107.16  77.00  60.00  178
 12  ω     85.00 174.00   0.50    3.10    --  107.16  77.00  90.00  178
 13  ω     35.00 135.00   0.50    3.10    --  107.16 -87.00  94.00  200
 14  ω     32.00  96.00   0.50    0.80    --   48.03-125.00   0.00  128
 15  ω     35.00 102.00   0.50    3.10    --  107.16 -77.00 -30.00  134
 16  ω     35.00 110.00   0.50    3.10    --  107.16 -99.00  60.00  150
 17  ω     35.00 102.00   0.50    3.10    --  107.16 -77.00 -60.00  134
 18  ω     35.00 117.00   0.50    3.10    --  107.16-125.00-180.00  164
 19  ω     35.00  62.00   0.50    3.10    --  107.16 -57.00-180.00   54
 20  ω     35.00 117.00   0.50    3.10    --  107.16-125.00 -90.00  164
 21  ω     35.00 110.00   0.50    3.10    --  107.16 -99.00   0.00  150
 22  ω     35.00  62.00   0.50    3.10    --  107.16 -57.00 150.00   54
 23  ω     35.00  62.00   0.50    3.10    --  107.16 -57.00  30.00   54
 24  ω     35.00  62.00   0.50    3.10    --  107.16 -57.00   0.00   54
 25  ω     35.00 110.00   0.50    3.10    --  107.16 -99.00 -60.00  150
 26  ω     35.00 110.00   0.50    3.10    --  107.16 -99.00 -90.00  150
 27  ω     35.00 117.00   0.50    3.10    --  107.16-125.00-120.00  164
 28  ω    -23.00  76.00   0.50    0.80    --   48.03 -87.00  94.00  198
 29  ω     26.00 121.00   0.50    0.80    --   48.03  77.00 -30.00  190
 30  ω     26.00 121.00   0.50    0.80    --   48.03  77.00 -60.00  190
 31  ω     26.00 121.00   0.50    0.80    --   48.03  77.00-150.00  190
 32  ω     26.00 102.00   0.50    0.80    --   48.03  77.00-120.00  152
 33  ω     26.00 121.00   0.50    0.80    --   48.03  77.00  30.00  190
 34  ω    -26.00  23.00   0.50    0.80    --   48.03 -19.00-180.00   98
 35  ω    -26.00  23.00   0.50    0.80    --   48.03 -19.00 -60.00   98
 36  ω    -26.00  23.00   0.50    0.80    --   48.03 -19.00  30.00   98
 37  ω    -26.00  23.00   0.50    0.80    --   48.03 -19.00  90.00   98
 38  ω    -66.00  -9.00   0.50    0.80    --  -18.75 125.00 -90.00  114
 39  ω    -46.00  46.00   0.50    0.80    --  -18.75  87.00-148.00  184
 40  ω    -91.00  -5.00   0.50    0.80    --  -18.75 -38.00 120.00  172
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1274P)²+1.6530P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10199
_refine_ls_number_parameters     597
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.2012
_refine_ls_wR_factor_gt          0.195
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.138
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.084
_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
        2. Restrained distances
 C50-C45 \\sim C46-C45 \\sim C47-C46 \\sim C48-C47 \\sim C49-C48 \\sim C50-C49
        \\sim C40-C39 \\sim C44-C39
 \\sim C44-C43 \\sim C43-C42 \\sim C42-C41 \\sim C41-C40
 with sigma of 0.002
        3. Rigid bond restraints
 C46, C47, C48, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
        4. Uiso/Uaniso restraints and constraints
Uanis(F7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
        Uanis(C54) = Uanis(C55) = Uanis(C53) = Uanis(C52) = Uanis(O51)
        5.a Ternary CH refined with riding coordinates:
 C24(H24), C8(H8), C11(H11), C21(H21)
        5.b Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B)
        5.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C32(H32), C28(H28), C38(H38), C4(H4), C6(H6), C35(H35), C19(H19),
 C5(H5), C31(H31), C36(H36), C29(H29), C30(H30), C17(H17), C18(H18), C37(H37)
        5.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C9(H9A,H9B,H9C), C13(H13A,H13B,
 H13C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C23(H23A,H23B,H23C), C22(H22A,
 H22B,H22C)
;

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.19780(3) 0.63461(2) 0.31263(3) 0.04266(15) Uani 1 1 d . . . . .
Si1 Si 0.10019(6) 0.84369(5) 0.25115(4) 0.03279(17) Uani 1 1 d . . . . .
F5 F -0.1008(2) 0.62546(16) 0.33093(15) 0.0661(5) Uani 1 1 d . . . . .
F4 F -0.2450(2) 0.60908(17) 0.47209(18) 0.0730(6) Uani 1 1 d . . . . .
F3 F -0.1514(3) 0.59993(16) 0.63342(16) 0.0740(7) Uani 1 1 d . . . . .
F10 F 0.1539(2) 0.53145(17) 0.15059(19) 0.0800(7) Uani 1 1 d . . . . .
F2 F 0.0963(3) 0.59879(18) 0.65018(15) 0.0756(6) Uani 1 1 d . . . . .
N1 N 0.2271(2) 0.74912(15) 0.27238(14) 0.0346(4) Uani 1 1 d . . . . .
F1 F 0.2424(2) 0.61379(18) 0.50985(17) 0.0740(6) Uani 1 1 d . . . . .
F6 F 0.4621(2) 0.4871(2) 0.36341(17) 0.0820(7) Uani 1 1 d . . . . .
N14 N 0.1665(2) 0.93239(16) 0.22545(16) 0.0406(5) Uani 1 1 d . . . . .
F9 F 0.2812(3) 0.3658(2) 0.0882(2) 0.0914(8) Uani 1 1 d . . . . .
F8 F 0.4978(3) 0.26039(17) 0.1633(2) 0.1004(10) Uani 1 1 d . . . . .
F7 F 0.5902(3) 0.3229(2) 0.2999(2) 0.1091(11) Uani 1 1 d . U . . .
C2 C 0.3585(2) 0.74266(18) 0.25678(17) 0.0353(5) Uani 1 1 d . . . . .
C33 C 0.0088(2) 0.82987(19) 0.15426(17) 0.0365(5) Uani 1 1 d . . . . .
C15 C 0.1476(3) 1.02646(19) 0.23612(17) 0.0373(5) Uani 1 1 d . . . . .
C3 C 0.4306(3) 0.7592(2) 0.32485(18) 0.0398(6) Uani 1 1 d . . . . .
C27 C -0.0172(2) 0.86234(18) 0.34765(18) 0.0366(5) Uani 1 1 d . . . . .
C20 C 0.0249(3) 1.09053(19) 0.24883(18) 0.0404(6) Uani 1 1 d . . . . .
C7 C 0.4218(3) 0.7195(2) 0.17496(18) 0.0405(6) Uani 1 1 d . . . . .
C34 C -0.0324(3) 0.7537(2) 0.14733(19) 0.0420(6) Uani 1 1 d . . . . .
H34 H -0.012684 0.707354 0.190567 0.05 Uiso 1 1 calc R U . . .
C32 C -0.1428(3) 0.8604(2) 0.3423(2) 0.0453(6) Uani 1 1 d . . . . .
H32 H -0.172337 0.852191 0.288887 0.054 Uiso 1 1 calc R U . . .
C28 C 0.0206(3) 0.8762(2) 0.4292(2) 0.0495(7) Uani 1 1 d . . . . .
H28 H 0.103442 0.879532 0.434739 0.059 Uiso 1 1 calc R U . . .
C24 C -0.1009(3) 1.0680(2) 0.24525(19) 0.0423(6) Uani 1 1 d . . . . .
H24 H -0.080154 1.001935 0.237543 0.051 Uiso 1 1 calc R U . . .
C39 C 0.0760(2) 0.6252(2) 0.41361(17) 0.0474(7) Uani 1 1 d D . . . .
C8 C 0.3718(3) 0.7821(2) 0.41544(18) 0.0434(6) Uani 1 1 d . . . . .
H8 H 0.287053 0.772385 0.41838 0.052 Uiso 1 1 calc R U . . .
O51 O 0.7592(4) 0.4770(3) 0.1808(3) 0.0936(6) Uani 1 1 d . . . . .
C45 C 0.3027(2) 0.51502(19) 0.25936(18) 0.0494(7) Uani 1 1 d D . . . .
C40 C -0.0481(2) 0.6229(2) 0.40983(19) 0.0495(7) Uani 1 1 d D . . . .
C38 C -0.0228(3) 0.8972(2) 0.0869(2) 0.0464(6) Uani 1 1 d . . . . .
H38 H 0.00406 0.94912 0.088922 0.056 Uiso 1 1 calc R U . . .
C4 C 0.5569(3) 0.7593(2) 0.3075(2) 0.0480(7) Uani 1 1 d . . . . .
H4 H 0.60304 0.771396 0.351819 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2586(3) 1.0570(2) 0.2319(2) 0.0444(6) Uani 1 1 d . . . . .
C11 C 0.3542(3) 0.6942(2) 0.10077(19) 0.0456(6) Uani 1 1 d . . . . .
H11 H 0.273648 0.685249 0.124449 0.055 Uiso 1 1 calc R U . . .
C6 C 0.5487(3) 0.7211(2) 0.1611(2) 0.0481(7) Uani 1 1 d . . . . .
H6 H 0.588947 0.707702 0.106635 0.058 Uiso 1 1 calc R U . . .
C35 C -0.1025(3) 0.7442(2) 0.0775(2) 0.0498(7) Uani 1 1 d . . . . .
H35 H -0.128663 0.692147 0.074386 0.06 Uiso 1 1 calc R U . . .
C41 C -0.1246(3) 0.6145(2) 0.48133(16) 0.0538(8) Uani 1 1 d D . . . .
C19 C 0.0173(3) 1.1817(2) 0.2611(2) 0.0517(7) Uani 1 1 d . . . . .
H19 H -0.063122 1.223848 0.271339 0.062 Uiso 1 1 calc R U . . .
C50 C 0.2630(3) 0.47986(19) 0.1900(2) 0.0558(8) Uani 1 1 d D . . . .
C5 C 0.6156(3) 0.7418(3) 0.2259(2) 0.0522(7) Uani 1 1 d . . . . .
H5 H 0.699215 0.744027 0.215067 0.063 Uiso 1 1 calc R U . . .
C31 C -0.2256(3) 0.8706(3) 0.4158(2) 0.0547(8) Uani 1 1 d . . . . .
H31 H -0.309673 0.869885 0.410444 0.066 Uiso 1 1 calc R U . . .
C26 C -0.1843(3) 1.0908(2) 0.3285(2) 0.0508(7) Uani 1 1 d . . . . .
H26A H -0.139056 1.05514 0.376525 0.076 Uiso 1 1 calc R U . . .
H26B H -0.263128 1.076592 0.322631 0.076 Uiso 1 1 calc R U . . .
H26C H -0.203065 1.154837 0.338732 0.076 Uiso 1 1 calc R U . . .
C36 C -0.1327(3) 0.8123(3) 0.0133(2) 0.0552(8) Uani 1 1 d . . . . .
H36 H -0.180186 0.806571 -0.033124 0.066 Uiso 1 1 calc R U . . .
C29 C -0.0609(3) 0.8852(3) 0.5024(2) 0.0584(9) Uani 1 1 d . . . . .
H29 H -0.032449 0.893821 0.556101 0.07 Uiso 1 1 calc R U . . .
C21 C 0.3931(3) 0.9923(2) 0.2101(2) 0.0515(7) Uani 1 1 d . . . . .
H21 H 0.395822 0.930863 0.233289 0.062 Uiso 1 1 calc R U . . .
C30 C -0.1844(3) 0.8815(2) 0.4953(2) 0.0556(8) Uani 1 1 d . . . . .
H30 H -0.239236 0.886278 0.544239 0.067 Uiso 1 1 calc R U . . .
C17 C 0.2436(3) 1.1492(2) 0.2432(2) 0.0539(8) Uani 1 1 d . . . . .
H17 H 0.315895 1.169369 0.240328 0.065 Uiso 1 1 calc R U . . .
C43 C 0.0462(3) 0.6093(2) 0.5707(2) 0.0568(8) Uani 1 1 d D . . . .
C42 C -0.0781(3) 0.6090(2) 0.56287(19) 0.0541(8) Uani 1 1 d D . . . .
C44 C 0.1179(3) 0.6178(2) 0.49668(15) 0.0532(7) Uani 1 1 d D . . . .
C25 C -0.1779(3) 1.1184(2) 0.1671(2) 0.0548(8) Uani 1 1 d . . . . .
H25A H -0.211542 1.182678 0.17766 0.082 Uiso 1 1 calc R U . . .
H25B H -0.247652 1.094124 0.159152 0.082 Uiso 1 1 calc R U . . .
H25C H -0.122567 1.109902 0.115763 0.082 Uiso 1 1 calc R U . . .
C18 C 0.1239(4) 1.2115(2) 0.2586(3) 0.0578(8) Uani 1 1 d . . . . .
H18 H 0.115763 1.272705 0.267119 0.069 Uiso 1 1 calc R U . . .
C9 C 0.3523(3) 0.8824(3) 0.4330(2) 0.0556(8) Uani 1 1 d . . . . .
H9A H 0.433655 0.894551 0.427725 0.083 Uiso 1 1 calc R U . . .
H9B H 0.315898 0.895057 0.490671 0.083 Uiso 1 1 calc R U . . .
H9C H 0.295122 0.920827 0.391672 0.083 Uiso 1 1 calc R U . . .
C37 C -0.0929(3) 0.8884(3) 0.0176(2) 0.0563(8) Uani 1 1 d . . . . .
H37 H -0.112931 0.934202 -0.026116 0.068 Uiso 1 1 calc R U . . .
C13 C 0.3208(4) 0.7724(3) 0.0314(2) 0.0582(8) Uani 1 1 d . . . . .
H13A H 0.264339 0.826641 0.056677 0.087 Uiso 1 1 calc R U . . .
H13B H 0.278912 0.755165 -0.015045 0.087 Uiso 1 1 calc R U . . .
H13C H 0.398156 0.784273 0.009036 0.087 Uiso 1 1 calc R U . . .
C49 C 0.3247(3) 0.39607(18) 0.1562(2) 0.0628(8) Uani 1 1 d D U . . .
C12 C 0.4354(3) 0.6047(3) 0.0613(2) 0.0548(8) Uani 1 1 d . . . . .
H12A H 0.51088 0.613707 0.032232 0.082 Uiso 1 1 calc R U . . .
H12B H 0.386018 0.586182 0.020296 0.082 Uiso 1 1 calc R U . . .
H12C H 0.460459 0.557887 0.106495 0.082 Uiso 1 1 calc R U . . .
C46 C 0.4133(3) 0.4583(2) 0.2940(2) 0.0589(8) Uani 1 1 d D U . . .
C10 C 0.4524(4) 0.7195(3) 0.4855(2) 0.0637(9) Uani 1 1 d . . . . .
H10A H 0.46555 0.656624 0.472737 0.096 Uiso 1 1 calc R U . . .
H10B H 0.408103 0.731928 0.541043 0.096 Uiso 1 1 calc R U . . .
H10C H 0.53407 0.730748 0.486738 0.096 Uiso 1 1 calc R U . . .
C48 C 0.4346(3) 0.3424(2) 0.1940(2) 0.0687(8) Uani 1 1 d D U . . .
C47 C 0.4797(3) 0.3739(2) 0.2634(2) 0.0708(9) Uani 1 1 d D U . . .
C23 C 0.5005(4) 1.0187(3) 0.2515(4) 0.0774(13) Uani 1 1 d . . . . .
H23A H 0.509006 1.074246 0.223573 0.116 Uiso 1 1 calc R U . . .
H23B H 0.580071 0.970393 0.244578 0.116 Uiso 1 1 calc R U . . .
H23C H 0.479723 1.027986 0.312181 0.116 Uiso 1 1 calc R U . . .
C22 C 0.4166(4) 0.9868(3) 0.1127(3) 0.0737(11) Uani 1 1 d . . . . .
H22A H 0.348348 0.970354 0.087803 0.111 Uiso 1 1 calc R U . . .
H22B H 0.497091 0.941173 0.100036 0.111 Uiso 1 1 calc R U . . .
H22C H 0.41922 1.045248 0.088364 0.111 Uiso 1 1 calc R U . . .
C52 C 0.7576(6) 0.3932(4) 0.1482(4) 0.0936(6) Uani 1 1 d . . . . .
H52A H 0.676797 0.400523 0.121106 0.112 Uiso 1 1 calc R U . . .
H52B H 0.767798 0.34671 0.19482 0.112 Uiso 1 1 calc R U . . .
C53 C 0.8670(6) 0.3661(4) 0.0830(4) 0.0936(6) Uani 1 1 d . . . . .
H53A H 0.912011 0.301085 0.089434 0.112 Uiso 1 1 calc R U . . .
H53B H 0.836423 0.379669 0.024478 0.112 Uiso 1 1 calc R U . . .
C54 C 0.9528(6) 0.4213(4) 0.1013(4) 0.0936(6) Uani 1 1 d . . . . .
H54A H 0.996054 0.436687 0.048778 0.112 Uiso 1 1 calc R U . . .
H54B H 1.016117 0.390065 0.143316 0.112 Uiso 1 1 calc R U . . .
C55 C 0.8553(6) 0.5044(4) 0.1379(4) 0.0936(6) Uani 1 1 d . . . . .
H55A H 0.895739 0.533076 0.177665 0.112 Uiso 1 1 calc R U . . .
H55B H 0.820179 0.54873 0.091375 0.112 Uiso 1 1 calc R U . . .
K1 K 0.66328(12) 0.55009(7) 0.32575(8) 0.0848(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.940(2) . ?
Zn1 C39 2.022(3) . ?
Zn1 C45 2.033(3) . ?
Si1 N1 1.704(2) . ?
Si1 N14 1.743(2) . ?
Si1 C33 1.898(3) . ?
Si1 C27 1.887(3) . ?
F5 C40 1.368(4) . ?
F5 K1 3.134(3) 1_455 ?
F4 C41 1.358(4) . ?
F4 K1 2.818(3) 1_455 ?
F3 C42 1.342(4) . ?
F10 C50 1.366(4) . ?
F2 C43 1.351(4) . ?
F2 K1 2.934(3) 2_666 ?
N1 C2 1.416(3) . ?
F1 C44 1.368(4) . ?
F6 C46 1.372(4) . ?
F6 K1 2.681(3) . ?
N14 C15 1.410(4) . ?
F9 C49 1.336(4) . ?
F8 C48 1.334(4) . ?
F7 C47 1.355(4) . ?
C2 C3 1.424(4) . ?
C2 C7 1.416(4) . ?
C33 C34 1.384(4) . ?
C33 C38 1.402(4) . ?
C15 C20 1.411(4) . ?
C15 C16 1.424(4) . ?
C3 C8 1.520(4) . ?
C3 C4 1.392(4) . ?
C3 K1 3.431(3) . ?
C27 C32 1.388(4) . ?
C27 C28 1.392(4) . ?
C20 C24 1.520(4) . ?
C20 C19 1.396(4) . ?
C7 C11 1.523(4) . ?
C7 C6 1.399(4) . ?
C34 H34 0.93 . ?
C34 C35 1.393(4) . ?
C32 H32 0.93 . ?
C32 C31 1.396(4) . ?
C28 H28 0.93 . ?
C28 C29 1.387(5) . ?
C24 H24 0.98 . ?
C24 C26 1.527(4) . ?
C24 C25 1.540(4) . ?
C39 C40 1.3711(17) . ?
C39 C44 1.3719(17) . ?
C8 H8 0.98 . ?
C8 C9 1.523(5) . ?
C8 C10 1.529(5) . ?
O51 C52 1.410(6) . ?
O51 C55 1.371(7) . ?
O51 K1 2.581(4) . ?
C45 C50 1.3706(17) . ?
C45 C46 1.3709(17) . ?
C40 C41 1.3718(17) . ?
C38 H38 0.93 . ?
C38 C37 1.385(5) . ?
C4 H4 0.93 . ?
C4 C5 1.382(5) . ?
C4 K1 3.061(4) . ?
C16 C21 1.534(4) . ?
C16 C17 1.390(5) . ?
C11 H11 0.98 . ?
C11 C13 1.532(5) . ?
C11 C12 1.527(4) . ?
C6 H6 0.93 . ?
C6 C5 1.375(5) . ?
C6 K1 3.535(4) . ?
C35 H35 0.93 . ?
C35 C36 1.375(5) . ?
C41 C42 1.3711(17) . ?
C19 H19 0.93 . ?
C19 C18 1.372(5) . ?
C50 C49 1.3724(17) . ?
C5 H5 0.93 . ?
C5 K1 3.150(4) . ?
C31 H31 0.93 . ?
C31 C30 1.366(5) . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C36 H36 0.93 . ?
C36 C37 1.368(5) . ?
C29 H29 0.93 . ?
C29 C30 1.378(5) . ?
C21 H21 0.98 . ?
C21 C23 1.531(5) . ?
C21 C22 1.514(6) . ?
C30 H30 0.93 . ?
C17 H17 0.93 . ?
C17 C18 1.382(5) . ?
C43 C42 1.3713(17) . ?
C43 C44 1.3726(17) . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C18 H18 0.93 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C37 H37 0.93 . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C49 C48 1.3716(17) . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C46 C47 1.3721(17) . ?
C46 K1 3.497(4) . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C48 C47 1.3716(17) . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C52 H52A 0.97 . ?
C52 H52B 0.97 . ?
C52 C53 1.492(8) . ?
C53 H53A 0.97 . ?
C53 H53B 0.97 . ?
C53 C54 1.486(8) . ?
C54 H54A 0.97 . ?
C54 H54B 0.97 . ?
C54 C55 1.505(8) . ?
C55 H55A 0.97 . ?
C55 H55B 0.97 . ?
C55 K1 3.459(6) . ?

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
N1 Zn1 C39 123.11(11) . . ?
N1 Zn1 C45 120.01(11) . . ?
C39 Zn1 C45 116.69(12) . . ?
N1 Si1 N14 105.63(11) . . ?
N1 Si1 C33 112.38(12) . . ?
N1 Si1 C27 108.94(11) . . ?
N14 Si1 C33 108.00(12) . . ?
N14 Si1 C27 115.34(12) . . ?
C27 Si1 C33 106.69(11) . . ?
C40 F5 K1 117.16(15) . 1_455 ?
C41 F4 K1 126.70(18) . 1_455 ?
C43 F2 K1 116.64(19) . 2_666 ?
Si1 N1 Zn1 120.16(12) . . ?
C2 N1 Zn1 114.03(16) . . ?
C2 N1 Si1 125.61(18) . . ?
C46 F6 K1 115.4(2) . . ?
C15 N14 Si1 143.17(19) . . ?
N1 C2 C3 119.8(2) . . ?
C7 C2 N1 121.9(2) . . ?
C7 C2 C3 118.3(2) . . ?
C34 C33 Si1 121.7(2) . . ?
C34 C33 C38 116.6(3) . . ?
C38 C33 Si1 121.7(2) . . ?
N14 C15 C20 123.1(2) . . ?
N14 C15 C16 117.5(2) . . ?
C20 C15 C16 119.5(3) . . ?
C2 C3 C8 122.1(2) . . ?
C2 C3 K1 96.95(17) . . ?
C8 C3 K1 111.29(18) . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 C8 118.4(3) . . ?
C4 C3 K1 62.98(18) . . ?
C32 C27 Si1 122.6(2) . . ?
C32 C27 C28 116.7(3) . . ?
C28 C27 Si1 120.7(2) . . ?
C15 C20 C24 124.2(3) . . ?
C19 C20 C15 118.4(3) . . ?
C19 C20 C24 117.3(3) . . ?
C2 C7 C11 121.5(2) . . ?
C6 C7 C2 119.6(3) . . ?
C6 C7 C11 118.9(3) . . ?
C33 C34 H34 119 . . ?
C33 C34 C35 122.0(3) . . ?
C35 C34 H34 119 . . ?
C27 C32 H32 119.4 . . ?
C27 C32 C31 121.2(3) . . ?
C31 C32 H32 119.4 . . ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.2(3) . . ?
C29 C28 H28 118.9 . . ?
C20 C24 H24 107.9 . . ?
C20 C24 C26 112.6(3) . . ?
C20 C24 C25 110.9(3) . . ?
C26 C24 H24 107.9 . . ?
C26 C24 C25 109.5(3) . . ?
C25 C24 H24 107.9 . . ?
C40 C39 Zn1 127.28(19) . . ?
C40 C39 C44 113.4(3) . . ?
C44 C39 Zn1 119.27(17) . . ?
C3 C8 H8 107.7 . . ?
C3 C8 C9 111.0(3) . . ?
C3 C8 C10 111.9(3) . . ?
C9 C8 H8 107.7 . . ?
C9 C8 C10 110.5(3) . . ?
C10 C8 H8 107.7 . . ?
C52 O51 K1 129.3(3) . . ?
C55 O51 C52 109.0(4) . . ?
C55 O51 K1 118.9(3) . . ?
C50 C45 Zn1 122.79(18) . . ?
C50 C45 C46 113.8(3) . . ?
C46 C45 Zn1 123.2(2) . . ?
F5 C40 C41 116.0(2) . . ?
C39 C40 F5 119.9(2) . . ?
C39 C40 C41 124.1(3) . . ?
C33 C38 H38 119.1 . . ?
C37 C38 C33 121.7(3) . . ?
C37 C38 H38 119.1 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 K1 93.1(2) . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4 119.2 . . ?
C5 C4 K1 80.8(2) . . ?
K1 C4 H4 96.2 . . ?
C15 C16 C21 121.8(3) . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 C21 119.2(3) . . ?
C7 C11 H11 108 . . ?
C7 C11 C13 110.5(3) . . ?
C7 C11 C12 111.4(2) . . ?
C13 C11 H11 108 . . ?
C12 C11 H11 108 . . ?
C12 C11 C13 110.9(3) . . ?
C7 C6 H6 119.2 . . ?
C7 C6 K1 92.84(19) . . ?
C5 C6 C7 121.7(3) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 K1 62.7(2) . . ?
K1 C6 H6 114.8 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(3) . . ?
C36 C35 H35 120.2 . . ?
F4 C41 C40 120.6(2) . . ?
F4 C41 C42 119.5(2) . . ?
C42 C41 C40 119.8(3) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 C20 122.5(3) . . ?
C18 C19 H19 118.7 . . ?
F10 C50 C49 116.6(3) . . ?
C45 C50 F10 118.3(2) . . ?
C45 C50 C49 125.1(3) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 K1 73.5(2) . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.4 . . ?
C6 C5 K1 94.5(2) . . ?
K1 C5 H5 101.6 . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31 119.6 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C35 C36 H36 120 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 120 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.7(3) . . ?
C30 C29 H29 120.2 . . ?
C16 C21 H21 107.5 . . ?
C23 C21 C16 113.1(3) . . ?
C23 C21 H21 107.5 . . ?
C22 C21 C16 110.4(3) . . ?
C22 C21 H21 107.5 . . ?
C22 C21 C23 110.6(3) . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 H17 119.2 . . ?
F2 C43 C42 119.7(2) . . ?
F2 C43 C44 121.6(3) . . ?
C42 C43 C44 118.7(3) . . ?
F3 C42 C41 120.5(2) . . ?
F3 C42 C43 120.7(3) . . ?
C41 C42 C43 118.7(3) . . ?
F1 C44 C39 119.7(2) . . ?
F1 C44 C43 115.0(2) . . ?
C39 C44 C43 125.2(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C38 C37 H37 120 . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37 120 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F9 C49 C50 122.2(3) . . ?
F9 C49 C48 119.5(3) . . ?
C48 C49 C50 118.3(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F6 C46 C47 117.2(3) . . ?
F6 C46 K1 43.83(16) . . ?
C45 C46 F6 118.7(3) . . ?
C45 C46 C47 124.1(3) . . ?
C45 C46 K1 118.2(2) . . ?
C47 C46 K1 101.5(2) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F8 C48 C49 120.4(3) . . ?
F8 C48 C47 120.2(3) . . ?
C47 C48 C49 119.4(3) . . ?
F7 C47 C46 120.6(3) . . ?
F7 C47 C48 120.2(3) . . ?
C48 C47 C46 119.2(3) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O51 C52 H52A 110.4 . . ?
O51 C52 H52B 110.4 . . ?
O51 C52 C53 106.7(4) . . ?
H52A C52 H52B 108.6 . . ?
C53 C52 H52A 110.4 . . ?
C53 C52 H52B 110.4 . . ?
C52 C53 H53A 110.7 . . ?
C52 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C54 C53 C52 105.4(4) . . ?
C54 C53 H53A 110.7 . . ?
C54 C53 H53B 110.7 . . ?
C53 C54 H54A 111.8 . . ?
C53 C54 H54B 111.8 . . ?
C53 C54 C55 99.9(5) . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54A 111.8 . . ?
C55 C54 H54B 111.8 . . ?
O51 C55 C54 108.4(4) . . ?
O51 C55 H55A 110 . . ?
O51 C55 H55B 110 . . ?
O51 C55 K1 40.8(2) . . ?
C54 C55 H55A 110 . . ?
C54 C55 H55B 110 . . ?
C54 C55 K1 135.6(4) . . ?
H55A C55 H55B 108.4 . . ?
K1 C55 H55A 71.4 . . ?
K1 C55 H55B 111.2 . . ?
F5 K1 C3 96.59(7) 1_655 . ?
F5 K1 C6 86.38(7) 1_655 . ?
F5 K1 C5 67.73(7) 1_655 . ?
F5 K1 C46 172.98(8) 1_655 . ?
F5 K1 C55 68.51(11) 1_655 . ?
F4 K1 F5 52.85(6) 1_655 1_655 ?
F4 K1 F2 79.46(7) 1_655 2_666 ?
F4 K1 C3 85.96(7) 1_655 . ?
F4 K1 C4 76.73(8) 1_655 . ?
F4 K1 C6 115.33(8) 1_655 . ?
F4 K1 C5 92.93(9) 1_655 . ?
F4 K1 C46 134.05(8) 1_655 . ?
F4 K1 C55 119.80(12) 1_655 . ?
F2 K1 F5 68.45(7) 2_666 1_655 ?
F2 K1 C3 163.52(8) 2_666 . ?
F2 K1 C4 141.84(9) 2_666 . ?
F2 K1 C6 134.40(8) 2_666 . ?
F2 K1 C5 129.71(8) 2_666 . ?
F2 K1 C46 109.78(7) 2_666 . ?
F2 K1 C55 66.82(12) 2_666 . ?
F6 K1 F5 166.04(8) . 1_655 ?
F6 K1 F4 113.30(8) . 1_655 ?
F6 K1 F2 109.74(9) . 2_666 ?
F6 K1 C3 83.03(8) . . ?
F6 K1 C4 106.93(9) . . ?
F6 K1 C6 103.15(8) . . ?
F6 K1 C5 118.67(9) . . ?
F6 K1 C46 20.75(8) . . ?
F6 K1 C55 124.29(12) . . ?
C3 K1 C6 47.06(7) . . ?
C3 K1 C46 85.91(7) . . ?
C3 K1 C55 115.25(12) . . ?
O51 K1 F5 88.13(10) . 1_655 ?
O51 K1 F4 136.89(11) . 1_655 ?
O51 K1 F2 68.20(11) . 2_666 ?
O51 K1 F6 104.21(11) . . ?
O51 K1 C3 119.92(11) . . ?
O51 K1 C4 112.38(12) . . ?
O51 K1 C6 73.81(11) . . ?
O51 K1 C5 86.93(11) . . ?
O51 K1 C46 84.94(10) . . ?
O51 K1 C55 20.30(12) . . ?
C4 K1 F5 73.41(7) . 1_655 ?
C4 K1 C3 23.90(7) . . ?
C4 K1 C6 41.48(8) . . ?
C4 K1 C5 25.67(9) . . ?
C4 K1 C46 108.23(8) . . ?
C4 K1 C55 100.45(12) . . ?
C5 K1 C3 42.93(7) . . ?
C5 K1 C6 22.82(8) . . ?
C5 K1 C46 110.65(8) . . ?
C5 K1 C55 75.11(12) . . ?
C46 K1 C6 90.57(8) . . ?
C55 K1 C6 68.75(12) . . ?
C55 K1 C46 104.49(11) . . ?

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
Zn1 N1 C2 C3 -90.4(3) . . . . ?
Zn1 N1 C2 C7 89.3(3) . . . . ?
Zn1 C39 C40 F5 1.2(4) . . . . ?
Zn1 C39 C40 C41 178.6(2) . . . . ?
Zn1 C39 C44 F1 -2.1(4) . . . . ?
Zn1 C39 C44 C43 -178.8(3) . . . . ?
Zn1 C45 C50 F10 5.8(4) . . . . ?
Zn1 C45 C50 C49 -174.4(3) . . . . ?
Zn1 C45 C46 F6 -5.9(4) . . . . ?
Zn1 C45 C46 C47 174.4(3) . . . . ?
Zn1 C45 C46 K1 -56.1(3) . . . . ?
Si1 N1 C2 C3 94.7(3) . . . . ?
Si1 N1 C2 C7 -85.6(3) . . . . ?
Si1 N14 C15 C20 -27.4(5) . . . . ?
Si1 N14 C15 C16 153.9(3) . . . . ?
Si1 C33 C34 C35 178.3(2) . . . . ?
Si1 C33 C38 C37 -178.0(3) . . . . ?
Si1 C27 C32 C31 177.2(3) . . . . ?
Si1 C27 C28 C29 -176.5(3) . . . . ?
F5 C40 C41 F4 0.0(4) . . . . ?
F5 C40 C41 C42 178.3(3) . . . . ?
F4 C41 C42 F3 -1.1(5) . . . . ?
F4 C41 C42 C43 176.2(3) . . . . ?
F10 C50 C49 F9 0.0(5) . . . . ?
F10 C50 C49 C48 179.9(3) . . . . ?
F2 C43 C42 F3 1.0(5) . . . . ?
F2 C43 C42 C41 -176.3(3) . . . . ?
F2 C43 C44 F1 0.7(5) . . . . ?
F2 C43 C44 C39 177.5(3) . . . . ?
N1 Si1 N14 C15 -141.3(3) . . . . ?
N1 Si1 C33 C34 50.5(2) . . . . ?
N1 Si1 C33 C38 -130.9(2) . . . . ?
N1 Si1 C27 C32 -118.7(2) . . . . ?
N1 Si1 C27 C28 59.4(3) . . . . ?
N1 C2 C3 C8 1.3(4) . . . . ?
N1 C2 C3 C4 -175.4(3) . . . . ?
N1 C2 C3 K1 121.8(2) . . . . ?
N1 C2 C7 C11 -4.1(4) . . . . ?
N1 C2 C7 C6 175.1(3) . . . . ?
F6 C46 C47 F7 -1.4(5) . . . . ?
F6 C46 C47 C48 -179.9(3) . . . . ?
N14 Si1 N1 Zn1 175.46(13) . . . . ?
N14 Si1 N1 C2 -10.0(3) . . . . ?
N14 Si1 C33 C34 166.6(2) . . . . ?
N14 Si1 C33 C38 -14.8(3) . . . . ?
N14 Si1 C27 C32 122.8(2) . . . . ?
N14 Si1 C27 C28 -59.2(3) . . . . ?
N14 C15 C20 C24 -5.2(4) . . . . ?
N14 C15 C20 C19 178.3(3) . . . . ?
N14 C15 C16 C21 4.4(4) . . . . ?
N14 C15 C16 C17 -179.3(3) . . . . ?
F9 C49 C48 F8 -0.1(6) . . . . ?
F9 C49 C48 C47 179.5(4) . . . . ?
F8 C48 C47 F7 1.5(6) . . . . ?
F8 C48 C47 C46 -180.0(3) . . . . ?
C2 C3 C8 C9 -108.3(3) . . . . ?
C2 C3 C8 C10 127.7(3) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C2 C3 C4 K1 -82.4(3) . . . . ?
C2 C7 C11 C13 106.5(3) . . . . ?
C2 C7 C11 C12 -129.7(3) . . . . ?
C2 C7 C6 C5 2.0(5) . . . . ?
C2 C7 C6 K1 61.4(3) . . . . ?
C33 Si1 N1 Zn1 -67.01(16) . . . . ?
C33 Si1 N1 C2 107.6(2) . . . . ?
C33 Si1 N14 C15 98.3(3) . . . . ?
C33 Si1 C27 C32 2.8(3) . . . . ?
C33 Si1 C27 C28 -179.1(2) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
C33 C38 C37 C36 -0.3(5) . . . . ?
C15 C20 C24 C26 123.4(3) . . . . ?
C15 C20 C24 C25 -113.5(3) . . . . ?
C15 C20 C19 C18 2.0(5) . . . . ?
C15 C16 C21 C23 -150.9(3) . . . . ?
C15 C16 C21 C22 84.6(4) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C3 C2 C7 C11 175.6(3) . . . . ?
C3 C2 C7 C6 -5.2(4) . . . . ?
C3 C4 C5 C6 -2.0(5) . . . . ?
C3 C4 C5 K1 -88.0(3) . . . . ?
C27 Si1 N1 Zn1 51.00(17) . . . . ?
C27 Si1 N1 C2 -134.4(2) . . . . ?
C27 Si1 N14 C15 -20.9(4) . . . . ?
C27 Si1 C33 C34 -68.9(2) . . . . ?
C27 Si1 C33 C38 109.8(2) . . . . ?
C27 C32 C31 C30 -0.9(5) . . . . ?
C27 C28 C29 C30 -0.7(6) . . . . ?
C20 C15 C16 C21 -174.4(3) . . . . ?
C20 C15 C16 C17 2.0(4) . . . . ?
C20 C19 C18 C17 0.1(6) . . . . ?
C7 C2 C3 C8 -178.4(3) . . . . ?
C7 C2 C3 C4 4.9(4) . . . . ?
C7 C2 C3 K1 -57.9(3) . . . . ?
C7 C6 C5 C4 1.7(5) . . . . ?
C7 C6 C5 K1 75.3(3) . . . . ?
C34 C33 C38 C37 0.7(4) . . . . ?
C34 C35 C36 C37 0.7(5) . . . . ?
C32 C27 C28 C29 1.7(5) . . . . ?
C32 C31 C30 C29 2.0(6) . . . . ?
C28 C27 C32 C31 -0.9(5) . . . . ?
C28 C29 C30 C31 -1.2(6) . . . . ?
C24 C20 C19 C18 -174.8(3) . . . . ?
C39 C40 C41 F4 -177.4(3) . . . . ?
C39 C40 C41 C42 0.9(5) . . . . ?
C8 C3 C4 C5 -178.1(3) . . . . ?
C8 C3 C4 K1 100.8(3) . . . . ?
O51 C52 C53 C54 17.8(7) . . . . ?
C45 C50 C49 F9 -179.8(3) . . . . ?
C45 C50 C49 C48 0.1(6) . . . . ?
C45 C46 C47 F7 178.3(4) . . . . ?
C45 C46 C47 C48 -0.2(6) . . . . ?
C40 C39 C44 F1 176.3(3) . . . . ?
C40 C39 C44 C43 -0.4(5) . . . . ?
C40 C41 C42 F3 -179.4(3) . . . . ?
C40 C41 C42 C43 -2.0(5) . . . . ?
C38 C33 C34 C35 -0.4(4) . . . . ?
C4 C3 C8 C9 68.4(4) . . . . ?
C4 C3 C8 C10 -55.6(4) . . . . ?
C16 C15 C20 C24 173.5(3) . . . . ?
C16 C15 C20 C19 -3.0(4) . . . . ?
C16 C17 C18 C19 -1.3(6) . . . . ?
C11 C7 C6 C5 -178.8(3) . . . . ?
C11 C7 C6 K1 -119.4(2) . . . . ?
C6 C7 C11 C13 -72.6(4) . . . . ?
C6 C7 C11 C12 51.1(4) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C19 C20 C24 C26 -60.0(4) . . . . ?
C19 C20 C24 C25 63.1(4) . . . . ?
C50 C45 C46 F6 179.6(3) . . . . ?
C50 C45 C46 C47 -0.1(5) . . . . ?
C50 C45 C46 K1 129.4(2) . . . . ?
C50 C49 C48 F8 -180.0(3) . . . . ?
C50 C49 C48 C47 -0.4(5) . . . . ?
C21 C16 C17 C18 176.7(3) . . . . ?
C17 C16 C21 C23 32.8(4) . . . . ?
C17 C16 C21 C22 -91.7(4) . . . . ?
C42 C43 C44 F1 -177.6(3) . . . . ?
C42 C43 C44 C39 -0.8(5) . . . . ?
C44 C39 C40 F5 -177.0(3) . . . . ?
C44 C39 C40 C41 0.3(5) . . . . ?
C44 C43 C42 F3 179.3(3) . . . . ?
C44 C43 C42 C41 2.0(5) . . . . ?
C49 C48 C47 F7 -178.0(4) . . . . ?
C49 C48 C47 C46 0.5(6) . . . . ?
C46 C45 C50 F10 -179.6(3) . . . . ?
C46 C45 C50 C49 0.2(5) . . . . ?
C52 O51 C55 C54 -22.7(7) . . . . ?
C52 O51 C55 K1 -162.8(6) . . . . ?
C52 C53 C54 C55 -29.1(7) . . . . ?
C53 C54 C55 O51 32.2(7) . . . . ?
C53 C54 C55 K1 69.0(7) . . . . ?
C55 O51 C52 C53 3.0(7) . . . . ?
K1 F5 C40 C39 158.4(2) 1_455 . . . ?
K1 F5 C40 C41 -19.1(3) 1_455 . . . ?
K1 F4 C41 C40 23.8(4) 1_455 . . . ?
K1 F4 C41 C42 -154.5(2) 1_455 . . . ?
K1 F2 C43 C42 125.2(3) 2_666 . . . ?
K1 F2 C43 C44 -53.0(4) 2_666 . . . ?
K1 F6 C46 C45 -102.0(3) . . . . ?
K1 F6 C46 C47 77.7(4) . . . . ?
K1 C3 C8 C9 138.3(2) . . . . ?
K1 C3 C8 C10 14.3(3) . . . . ?
K1 C3 C4 C5 81.1(3) . . . . ?
K1 O51 C52 C53 -157.5(4) . . . . ?
K1 O51 C55 C54 140.1(4) . . . . ?
K1 C4 C5 C6 85.9(3) . . . . ?
K1 C6 C5 C4 -73.7(3) . . . . ?
K1 C46 C47 F7 42.3(4) . . . . ?
K1 C46 C47 C48 -136.2(3) . . . . ?


#----------------------------------------------------------------------------#
#                       SHELX RES FILE                                       #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                       SHELX HKL FILE                                       #
#----------------------------------------------------------------------------#


# END of CIF
####################################################################### 
# 
# 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_20EH047_PM537
_database_code_depnum_ccdc_archive 'CCDC 2151997'
loop_
_audit_author_name
_audit_author_address
'Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;

_audit_creation_date             2022-03-04T10:52:41-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C54 H70 F2 K N3 O5 Si Zn'
_chemical_formula_sum            'C54 H70 F2 K N3 O5 Si Zn'
_chemical_formula_weight         1011.69

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.68683(6)
_cell_length_b                   14.09772(9)
_cell_length_c                   31.61154(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.4303(5)
_cell_angle_gamma                90
_cell_volume                     5206.62(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    36358
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      76.779

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             2144
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_description       block

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.54a (Rigaku Oxford Diffraction, 2020)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.47425
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.837
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.873
_oxdiff_exptl_absorpt_empirical_full_min 0.783

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0407281
_diffrn_orient_matrix_ub_12      -0.0488595
_diffrn_orient_matrix_ub_13      -0.040549
_diffrn_orient_matrix_ub_21      -0.0677954
_diffrn_orient_matrix_ub_22      -0.089694
_diffrn_orient_matrix_ub_23      0.0114622
_diffrn_orient_matrix_ub_31      -0.1054938
_diffrn_orient_matrix_ub_32      0.038797
_diffrn_orient_matrix_ub_33      -0.0245394
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_number            55788
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.797
_diffrn_reflns_theta_max         77.117
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.98
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.98
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.98
_reflns_Friedel_coverage         0
_reflns_number_total             10802
_reflns_number_gt                9700
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  29.00   0.50    0.10    --  -18.75  96.00 116.00  158
  2  ω     -7.00  80.00   0.50    0.10    --   47.95 -96.00   6.00  174
  3  ω    106.00 171.00   0.50    0.25    --  107.11  96.00 116.00  130
  4  ω     35.00 106.00   0.50    0.25    --  107.11 -96.00   6.00  142
  5  ω    -66.00 -12.00   0.50    0.10    --  -18.75 125.00 -30.00  108
  6  ω    -66.00 -12.00   0.50    0.10    --  -18.75 125.00   0.00  108
  7  ω     36.00 121.00   0.50    0.10    --   47.95  38.00-150.00  170
  8  ω    -25.00  40.00   0.50    0.10    --   47.95 -38.00  60.00  130
  9  ω    -26.00  23.00   0.50    0.10    --   47.95 -19.00 -30.00   98
 10  ω    -25.00  40.00   0.50    0.10    --   47.95 -38.00 -90.00  130
 11  ω     35.00  68.00   0.50    0.25    --  107.11 -61.00 -90.00   66
 12  ω     35.00  68.00   0.50    0.25    --  107.11 -61.00  90.00   66
 13  ω     35.00  68.00   0.50    0.25    --  107.11 -61.00-120.00   66
 14  ω     35.00  68.00   0.50    0.25    --  107.11 -61.00   0.00   66
 15  ω     95.00 171.00   0.50    0.25    --  107.11  30.00   0.00  152
 16  ω     35.00  68.00   0.50    0.25    --  107.11 -61.00  60.00   66
 17  ω     35.00 102.00   0.50    0.25    --  107.11 -77.00  60.00  134
 18  ω     95.00 171.00   0.50    0.25    --  107.11  45.00  30.00  152
 19  ω     35.00  68.00   0.50    0.25    --  107.11 -61.00-150.00   66
 20  ω     35.00 112.00   0.50    0.25    --  107.11-125.00 120.00  154
 21  ω     95.00 171.00   0.50    0.25    --  107.11  30.00 120.00  152
 22  ω     35.00  68.00   0.50    0.25    --  107.11 -61.00  30.00   66
 23  ω     35.00  68.00   0.50    0.25    --  107.11 -61.00 150.00   66
 24  ω     35.00  68.00   0.50    0.25    --  107.11 -61.00 120.00   66
 25  ω     35.00 102.00   0.50    0.25    --  107.11 -77.00 -60.00  134
 26  ω     35.00  68.00   0.50    0.25    --  107.11 -61.00-180.00   66
 27  ω     26.00 120.00   0.50    0.10    --   47.95  77.00  60.00  188
 28  ω     33.00  68.00   0.50    0.10    --   47.95  57.00-120.00   70
 29  ω     26.00 120.00   0.50    0.10    --   47.95  77.00 -60.00  188
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+4.3848P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10802
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.057
_olex2_refinement_description    
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2. Others
 Sof(C55B)=Sof(H55C)=Sof(H55D)=1-FVAR(1)
 Sof(C55A)=Sof(H55A)=Sof(H55B)=FVAR(1)
 Fixed Sof: H54A(0.5) H54B(0.5) H54C(0.5) H54D(0.5)
        3.a Ternary CH refined with riding coordinates:
 C38(H38), C20(H20), C17(H17), C35(H35)
        3.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C42(H42A,H42B), C49(H49A,H49B), C48(H48A,H48B), C50(H50A,
 H50B), C43(H43A,H43B), C53(H53A,H53B), C54(H54A,H54B), C54(H54C,H54D),
 C55A(H55A,H55B), C52(H52A,H52B), C45(H45A,H45B), C44(H44A,H44B), C55B(H55C,
 H55D)
        3.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C24(H24), C32(H32), C31(H31), C28(H28), C5(H5), C27(H27), C57(H57),
 C6(H6), C61(H61), C13(H13), C25(H25), C26(H26), C15(H15), C14(H14), C60(H60),
 C58(H58), C59(H59)
        3.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C22(H22A,H22B,H22C), C37(H37A,H37B,
 H37C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C36(H36A,
 H36B,H36C)
;

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.61096(2) 0.73347(2) 0.64202(2) 0.01580(6) Uani 1 1 d . . . . .
K1 K 0.76785(3) 0.39187(3) 0.59724(2) 0.02254(9) Uani 1 1 d . . . . .
Si1 Si 0.77134(4) 0.84988(3) 0.61931(2) 0.01430(9) Uani 1 1 d . . . . .
F1 F 0.61040(8) 0.52255(7) 0.62014(3) 0.0237(2) Uani 1 1 d . . . . .
F2 F 0.34910(9) 0.75377(8) 0.66025(4) 0.0299(2) Uani 1 1 d . . . . .
O46 O 0.95146(11) 0.27590(9) 0.60019(5) 0.0310(3) Uani 1 1 d . . . . .
O1 O 0.52231(11) 0.36689(9) 0.58994(4) 0.0295(3) Uani 1 1 d . . . . .
O41 O 0.72147(12) 0.31230(10) 0.67163(4) 0.0329(3) Uani 1 1 d . . . . .
O2 O 0.35438(12) 0.33001(10) 0.61143(5) 0.0407(4) Uani 1 1 d . . . . .
N3 N 0.43151(13) 0.38732(11) 0.60631(5) 0.0232(3) Uani 1 1 d . . . . .
O51 O 0.73854(14) 0.31209(14) 0.52214(5) 0.0503(5) Uani 1 1 d . . . . .
C11 C 0.62034(14) 0.92828(11) 0.68254(5) 0.0172(3) Uani 1 1 d . . . . .
C34 C 0.83432(14) 0.62728(12) 0.55771(5) 0.0185(3) Uani 1 1 d . . . . .
C62 C 0.83045(13) 0.65753(11) 0.60047(5) 0.0157(3) Uani 1 1 d . . . . .
C9 C 0.50091(13) 0.54955(12) 0.62677(5) 0.0171(3) Uani 1 1 d . . . . .
C33 C 0.91308(15) 0.55820(12) 0.54609(5) 0.0214(3) Uani 1 1 d . . . . .
H33 H 0.916295 0.539683 0.51725 0.026 Uiso 1 1 calc R U . . .
C8 C 0.48488(14) 0.64123(12) 0.64064(5) 0.0173(3) Uani 1 1 d . . . . .
C24 C 0.84759(15) 0.96050(12) 0.54766(5) 0.0217(3) Uani 1 1 d . . . . .
H24 H 0.918002 0.967196 0.563043 0.026 Uiso 1 1 calc R U . . .
C30 C 0.90139(13) 0.60947(11) 0.63093(5) 0.0172(3) Uani 1 1 d . . . . .
C4 C 0.41229(14) 0.48485(12) 0.62014(5) 0.0195(3) Uani 1 1 d . . . . .
C32 C 0.98680(14) 0.51582(12) 0.57551(5) 0.0214(3) Uani 1 1 d . . . . .
H32 H 1.042009 0.470789 0.566894 0.026 Uiso 1 1 calc R U . . .
C16 C 0.65482(15) 0.91390(12) 0.72555(5) 0.0200(3) Uani 1 1 d . . . . .
C31 C 0.97821(14) 0.54060(12) 0.61782(5) 0.0201(3) Uani 1 1 d . . . . .
H31 H 1.025951 0.509795 0.638337 0.024 Uiso 1 1 calc R U . . .
C12 C 0.54493(14) 1.00440(12) 0.67276(5) 0.0198(3) Uani 1 1 d . . . . .
C28 C 0.65562(15) 0.90336(12) 0.54187(5) 0.0211(3) Uani 1 1 d . . . . .
H28 H 0.592682 0.870328 0.553335 0.025 Uiso 1 1 calc R U . . .
C5 C 0.30028(14) 0.51314(13) 0.62725(5) 0.0229(4) Uani 1 1 d . . . . .
H5 H 0.238788 0.469953 0.622734 0.028 Uiso 1 1 calc R U . . .
C7 C 0.37178(14) 0.66428(13) 0.64729(5) 0.0208(3) Uani 1 1 d . . . . .
C38 C 0.88889(14) 0.62848(12) 0.67804(5) 0.0204(3) Uani 1 1 d . . . . .
H38 H 0.838846 0.685559 0.680833 0.024 Uiso 1 1 calc R U . . .
C20 C 0.73798(15) 0.83579(13) 0.73822(5) 0.0218(3) Uani 1 1 d . . . . .
H20 H 0.780947 0.817602 0.712486 0.026 Uiso 1 1 calc R U . . .
C17 C 0.51627(15) 1.02932(13) 0.62711(5) 0.0214(3) Uani 1 1 d . . . . .
H17 H 0.519314 0.969696 0.610032 0.026 Uiso 1 1 calc R U . . .
C27 C 0.64403(16) 0.94279(13) 0.50175(6) 0.0260(4) Uani 1 1 d . . . . .
H27 H 0.573805 0.936645 0.486203 0.031 Uiso 1 1 calc R U . . .
C57 C 0.92212(16) 0.95615(14) 0.67502(5) 0.0270(4) Uani 1 1 d . . . . .
H57 H 0.854351 0.98367 0.685583 0.032 Uiso 1 1 calc R U . . .
C6 C 0.27915(15) 0.60414(14) 0.64089(6) 0.0255(4) Uani 1 1 d . . . . .
H6 H 0.203331 0.625045 0.645768 0.031 Uiso 1 1 calc R U . . .
C61 C 1.01611(15) 0.85331(13) 0.62692(6) 0.0260(4) Uani 1 1 d . . . . .
H61 H 1.013313 0.808525 0.60446 0.031 Uiso 1 1 calc R U . . .
C35 C 0.75167(15) 0.66717(13) 0.52448(5) 0.0233(4) Uani 1 1 d . . . . .
H35 H 0.701938 0.714393 0.538828 0.028 Uiso 1 1 calc R U . . .
C13 C 0.50088(18) 1.05889(14) 0.70538(6) 0.0293(4) Uani 1 1 d . . . . .
H13 H 0.448635 1.108618 0.698691 0.035 Uiso 1 1 calc R U . . .
C25 C 0.83635(17) 1.00039(14) 0.50732(6) 0.0282(4) Uani 1 1 d . . . . .
H25 H 0.898659 1.03393 0.495686 0.034 Uiso 1 1 calc R U . . .
C39 C 1.00156(16) 0.64977(15) 0.70149(6) 0.0285(4) Uani 1 1 d . . . . .
H39A H 1.050386 0.593259 0.70133 0.043 Uiso 1 1 calc R U . . .
H39B H 0.986197 0.667551 0.730777 0.043 Uiso 1 1 calc R U . . .
H39C H 1.040514 0.702173 0.687443 0.043 Uiso 1 1 calc R U . . .
C26 C 0.73504(18) 0.99122(14) 0.48432(6) 0.0291(4) Uani 1 1 d . . . . .
H26 H 0.727587 1.017824 0.456778 0.035 Uiso 1 1 calc R U . . .
C47 C 1.05585(16) 0.29190(13) 0.62377(6) 0.0268(4) Uani 1 1 d . . . . .
H47A H 1.041322 0.329903 0.649414 0.032 Uiso 1 1 calc R U . . .
H47B H 1.111504 0.326266 0.60631 0.032 Uiso 1 1 calc R U . . .
C15 C 0.60926(17) 0.97111(14) 0.75694(5) 0.0283(4) Uani 1 1 d . . . . .
H15 H 0.632236 0.960941 0.785624 0.034 Uiso 1 1 calc R U . . .
C42 C 0.61984(17) 0.33191(16) 0.69449(6) 0.0324(4) Uani 1 1 d . . . . .
H42A H 0.557269 0.288636 0.685333 0.039 Uiso 1 1 calc R U . . .
H42B H 0.594612 0.398101 0.689528 0.039 Uiso 1 1 calc R U . . .
C49 C 1.05849(17) 0.13396(13) 0.59879(6) 0.0286(4) Uani 1 1 d . . . . .
H49A H 1.109152 0.139234 0.574261 0.034 Uiso 1 1 calc R U . . .
H49B H 1.052002 0.066487 0.60707 0.034 Uiso 1 1 calc R U . . .
C40 C 0.82776(16) 0.54524(15) 0.69887(6) 0.0301(4) Uani 1 1 d . . . . .
H40A H 0.752775 0.535729 0.684951 0.045 Uiso 1 1 calc R U . . .
H40B H 0.817549 0.559119 0.728919 0.045 Uiso 1 1 calc R U . . .
H40C H 0.873842 0.487606 0.696078 0.045 Uiso 1 1 calc R U . . .
C14 C 0.5316(2) 1.04213(15) 0.74734(6) 0.0353(5) Uani 1 1 d . . . . .
H14 H 0.499626 1.079075 0.769226 0.042 Uiso 1 1 calc R U . . .
C60 C 1.12172(16) 0.88125(15) 0.64381(7) 0.0338(5) Uani 1 1 d . . . . .
H60 H 1.190142 0.856199 0.632659 0.041 Uiso 1 1 calc R U . . .
C58 C 1.02793(19) 0.98282(17) 0.69250(6) 0.0371(5) Uani 1 1 d . . . . .
H58 H 1.031513 1.026837 0.71525 0.045 Uiso 1 1 calc R U . . .
C22 C 0.82586(17) 0.86612(16) 0.77234(6) 0.0319(4) Uani 1 1 d . . . . .
H22A H 0.860955 0.926296 0.764144 0.048 Uiso 1 1 calc R U . . .
H22B H 0.885231 0.817324 0.775352 0.048 Uiso 1 1 calc R U . . .
H22C H 0.787619 0.874132 0.799343 0.048 Uiso 1 1 calc R U . . .
C37 C 0.81333(19) 0.71931(15) 0.48932(6) 0.0345(5) Uani 1 1 d . . . . .
H37A H 0.857434 0.772223 0.501502 0.052 Uiso 1 1 calc R U . . .
H37B H 0.756919 0.743751 0.468612 0.052 Uiso 1 1 calc R U . . .
H37C H 0.865197 0.675404 0.4753 0.052 Uiso 1 1 calc R U . . .
C18 C 0.60623(18) 1.09752(15) 0.61048(6) 0.0321(4) Uani 1 1 d . . . . .
H18A H 0.600621 1.158446 0.625207 0.048 Uiso 1 1 calc R U . . .
H18B H 0.593087 1.107228 0.580044 0.048 Uiso 1 1 calc R U . . .
H18C H 0.682696 1.070639 0.615509 0.048 Uiso 1 1 calc R U . . .
C59 C 1.12729(17) 0.94559(16) 0.67691(6) 0.0374(5) Uani 1 1 d . . . . .
H59 H 1.199386 0.963967 0.688801 0.045 Uiso 1 1 calc R U . . .
C19 C 0.39702(17) 1.07323(17) 0.62044(6) 0.0357(5) Uani 1 1 d . . . . .
H19A H 0.339048 1.029675 0.63107 0.054 Uiso 1 1 calc R U . . .
H19B H 0.382593 1.084566 0.590185 0.054 Uiso 1 1 calc R U . . .
H19C H 0.393265 1.13349 0.635795 0.054 Uiso 1 1 calc R U . . .
C21 C 0.67379(18) 0.74783(14) 0.75314(7) 0.0318(4) Uani 1 1 d . . . . .
H21A H 0.629149 0.763997 0.777965 0.048 Uiso 1 1 calc R U . . .
H21B H 0.728894 0.697821 0.760639 0.048 Uiso 1 1 calc R U . . .
H21C H 0.622203 0.725335 0.730372 0.048 Uiso 1 1 calc R U . . .
C48 C 1.10133(18) 0.19510(14) 0.63575(7) 0.0350(5) Uani 1 1 d . . . . .
H48A H 1.069849 0.173143 0.662837 0.042 Uiso 1 1 calc R U . . .
H48B H 1.185971 0.195069 0.638034 0.042 Uiso 1 1 calc R U . . .
C50 C 0.94307(19) 0.17694(15) 0.58935(8) 0.0417(5) Uani 1 1 d . . . . .
H50A H 0.922171 0.169433 0.558989 0.05 Uiso 1 1 calc R U . . .
H50B H 0.883905 0.145572 0.606321 0.05 Uiso 1 1 calc R U . . .
C36 C 0.67328(19) 0.58959(16) 0.50592(7) 0.0392(5) Uani 1 1 d . . . . .
H36A H 0.719374 0.542916 0.49093 0.059 Uiso 1 1 calc R U . . .
H36B H 0.617363 0.618177 0.486126 0.059 Uiso 1 1 calc R U . . .
H36C H 0.633008 0.558115 0.528838 0.059 Uiso 1 1 calc R U . . .
C43 C 0.6502(2) 0.3166(2) 0.74080(7) 0.0493(6) Uani 1 1 d . . . . .
H43A H 0.668301 0.377644 0.754974 0.059 Uiso 1 1 calc R U . . .
H43B H 0.586438 0.285719 0.755538 0.059 Uiso 1 1 calc R U . . .
C53 C 0.7940(2) 0.25761(18) 0.45546(7) 0.0403(5) Uani 1 1 d . . . . .
H53A H 0.829136 0.19416 0.459182 0.048 Uiso 1 1 calc R U . . .
H53B H 0.81672 0.284462 0.427977 0.048 Uiso 1 1 calc R U . . .
C54 C 0.6641(2) 0.2532(2) 0.45882(8) 0.0562(7) Uani 1 1 d . . . . .
H54A H 0.627024 0.309821 0.445976 0.067 Uiso 0.5 1 calc R U P A 1
H54B H 0.632416 0.195405 0.445157 0.067 Uiso 0.5 1 calc R U P A 1
H54C H 0.627453 0.27558 0.432059 0.067 Uiso 0.5 1 calc R U P B 2
H54D H 0.63988 0.186877 0.463611 0.067 Uiso 0.5 1 calc R U P B 2
C55A C 0.6499(2) 0.2510(3) 0.50527(8) 0.0320(9) Uani 0.798(11) 1 d . . P C 1
H55A H 0.573303 0.274823 0.512776 0.038 Uiso 0.798(11) 1 calc R U P C 1
H55B H 0.659133 0.185647 0.516298 0.038 Uiso 0.798(11) 1 calc R U P C 1
C52 C 0.8258(2) 0.3220(2) 0.49119(8) 0.0499(6) Uani 1 1 d . . . . .
H52A H 0.901411 0.304054 0.503562 0.06 Uiso 1 1 calc R U . . .
H52B H 0.829762 0.388414 0.481217 0.06 Uiso 1 1 calc R U . . .
C45 C 0.7879(3) 0.2472(2) 0.69652(8) 0.0571(7) Uani 1 1 d . . . . .
H45A H 0.870245 0.262642 0.694705 0.068 Uiso 1 1 calc R U . . .
H45B H 0.77584 0.181751 0.685958 0.068 Uiso 1 1 calc R U . . .
C44 C 0.7518(3) 0.2544(3) 0.74048(9) 0.0743(10) Uani 1 1 d . . . . .
H44A H 0.814117 0.28167 0.758454 0.089 Uiso 1 1 calc R U . . .
H44B H 0.732596 0.190882 0.751582 0.089 Uiso 1 1 calc R U . . .
N1 N 0.75753(11) 0.72982(9) 0.61304(4) 0.0159(3) Uani 1 1 d . . . . .
N2 N 0.65685(12) 0.86533(10) 0.65105(4) 0.0175(3) Uani 1 1 d . . . . .
C56 C 0.91368(14) 0.88978(12) 0.64228(5) 0.0187(3) Uani 1 1 d . . . . .
C23 C 0.75768(14) 0.91091(11) 0.56598(5) 0.0176(3) Uani 1 1 d . . . . .
C55B C 0.6285(12) 0.3116(16) 0.4932(6) 0.060(6) Uani 0.202(11) 1 d . . P C 2
H55C H 0.562692 0.283426 0.507786 0.072 Uiso 0.202(11) 1 calc R U P C 2
H55D H 0.6081 0.376344 0.483464 0.072 Uiso 0.202(11) 1 calc R U P C 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 Si1 2.6056(5) . ?
Zn1 C8 1.9649(16) . ?
Zn1 N1 1.9634(13) . ?
Zn1 N2 1.9537(14) . ?
K1 F1 2.7149(10) . ?
K1 O46 2.6973(13) . ?
K1 O1 2.8947(14) . ?
K1 O41 2.6731(14) . ?
K1 O51 2.6417(15) . ?
K1 C33 3.3363(18) . ?
K1 C32 3.1876(18) . ?
K1 C31 3.2838(17) . ?
Si1 N1 1.7113(14) . ?
Si1 N2 1.7062(14) . ?
Si1 C56 1.8842(17) . ?
Si1 C23 1.8959(16) . ?
F1 C9 1.3564(18) . ?
F2 C7 1.355(2) . ?
O46 C47 1.432(2) . ?
O46 C50 1.439(2) . ?
O1 N3 1.226(2) . ?
O41 C42 1.433(2) . ?
O41 C45 1.426(3) . ?
O2 N3 1.224(2) . ?
N3 C4 1.462(2) . ?
O51 C55A 1.440(3) . ?
O51 C52 1.437(3) . ?
O51 C55B 1.560(16) . ?
C11 C16 1.423(2) . ?
C11 C12 1.418(2) . ?
C11 N2 1.408(2) . ?
C34 C62 1.419(2) . ?
C34 C33 1.396(2) . ?
C34 C35 1.517(2) . ?
C62 C30 1.426(2) . ?
C62 N1 1.393(2) . ?
C9 C8 1.379(2) . ?
C9 C4 1.392(2) . ?
C33 H33 0.95 . ?
C33 C32 1.387(2) . ?
C8 C7 1.382(2) . ?
C24 H24 0.95 . ?
C24 C25 1.397(2) . ?
C24 C23 1.399(2) . ?
C30 C31 1.393(2) . ?
C30 C38 1.524(2) . ?
C4 C5 1.392(2) . ?
C32 H32 0.95 . ?
C32 C31 1.388(2) . ?
C16 C20 1.516(2) . ?
C16 C15 1.395(2) . ?
C31 H31 0.95 . ?
C12 C17 1.515(2) . ?
C12 C13 1.395(2) . ?
C28 H28 0.95 . ?
C28 C27 1.388(2) . ?
C28 C23 1.403(2) . ?
C5 H5 0.95 . ?
C5 C6 1.378(3) . ?
C7 C6 1.386(2) . ?
C38 H38 1 . ?
C38 C39 1.525(2) . ?
C38 C40 1.531(3) . ?
C20 H20 1 . ?
C20 C22 1.531(2) . ?
C20 C21 1.530(3) . ?
C17 H17 1 . ?
C17 C18 1.528(3) . ?
C17 C19 1.535(2) . ?
C27 H27 0.95 . ?
C27 C26 1.389(3) . ?
C57 H57 0.95 . ?
C57 C58 1.393(3) . ?
C57 C56 1.397(2) . ?
C6 H6 0.95 . ?
C61 H61 0.95 . ?
C61 C60 1.390(3) . ?
C61 C56 1.401(2) . ?
C35 H35 1 . ?
C35 C37 1.528(3) . ?
C35 C36 1.534(3) . ?
C13 H13 0.95 . ?
C13 C14 1.386(3) . ?
C25 H25 0.95 . ?
C25 C26 1.380(3) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C26 H26 0.95 . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C47 C48 1.509(3) . ?
C15 H15 0.95 . ?
C15 C14 1.380(3) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C42 C43 1.513(3) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C49 C48 1.526(3) . ?
C49 C50 1.502(3) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C14 H14 0.95 . ?
C60 H60 0.95 . ?
C60 C59 1.385(3) . ?
C58 H58 0.95 . ?
C58 C59 1.377(3) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C59 H59 0.95 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C43 C44 1.476(4) . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C53 C54 1.526(3) . ?
C53 C52 1.488(3) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C54 H54C 0.99 . ?
C54 H54D 0.99 . ?
C54 C55A 1.482(3) . ?
C54 C55B 1.433(15) . ?
C55A H55A 0.99 . ?
C55A H55B 0.99 . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C45 C44 1.466(4) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C55B H55C 0.99 . ?
C55B H55D 0.99 . ?

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
C8 Zn1 Si1 162.73(5) . . ?
N1 Zn1 Si1 41.06(4) . . ?
N1 Zn1 C8 129.41(6) . . ?
N2 Zn1 Si1 40.90(4) . . ?
N2 Zn1 C8 146.70(6) . . ?
N2 Zn1 N1 81.58(6) . . ?
F1 K1 O1 55.01(3) . . ?
F1 K1 C33 90.50(4) . . ?
F1 K1 C32 103.80(4) . . ?
F1 K1 C31 91.32(4) . . ?
O46 K1 F1 161.08(4) . . ?
O46 K1 O1 135.66(4) . . ?
O46 K1 C33 91.65(4) . . ?
O46 K1 C32 72.40(4) . . ?
O46 K1 C31 77.83(4) . . ?
O1 K1 C33 124.20(4) . . ?
O1 K1 C32 148.10(4) . . ?
O1 K1 C31 146.02(4) . . ?
O41 K1 F1 84.06(4) . . ?
O41 K1 O46 83.91(5) . . ?
O41 K1 O1 78.27(4) . . ?
O41 K1 C33 146.94(5) . . ?
O41 K1 C32 126.95(5) . . ?
O41 K1 C31 105.13(4) . . ?
O51 K1 F1 117.06(5) . . ?
O51 K1 O46 81.85(5) . . ?
O51 K1 O1 76.73(4) . . ?
O51 K1 O41 125.97(5) . . ?
O51 K1 C33 85.40(5) . . ?
O51 K1 C32 97.27(5) . . ?
O51 K1 C31 121.97(5) . . ?
C32 K1 C33 24.41(4) . . ?
C32 K1 C31 24.72(4) . . ?
C31 K1 C33 42.25(4) . . ?
N1 Si1 Zn1 48.90(5) . . ?
N1 Si1 C56 114.81(7) . . ?
N1 Si1 C23 109.88(7) . . ?
N2 Si1 Zn1 48.57(5) . . ?
N2 Si1 N1 96.97(7) . . ?
N2 Si1 C56 115.67(7) . . ?
N2 Si1 C23 114.52(7) . . ?
C56 Si1 Zn1 135.73(5) . . ?
C56 Si1 C23 105.14(7) . . ?
C23 Si1 Zn1 119.05(5) . . ?
C9 F1 K1 151.64(9) . . ?
C47 O46 K1 126.12(11) . . ?
C47 O46 C50 109.19(14) . . ?
C50 O46 K1 122.00(11) . . ?
N3 O1 K1 143.53(11) . . ?
C42 O41 K1 123.48(11) . . ?
C45 O41 K1 129.49(14) . . ?
C45 O41 C42 107.01(16) . . ?
O1 N3 C4 119.21(14) . . ?
O2 N3 O1 123.27(16) . . ?
O2 N3 C4 117.51(15) . . ?
C55A O51 K1 131.57(13) . . ?
C52 O51 K1 119.48(13) . . ?
C52 O51 C55A 108.80(17) . . ?
C52 O51 C55B 100.9(7) . . ?
C55B O51 K1 128.0(6) . . ?
C12 C11 C16 118.42(14) . . ?
N2 C11 C16 120.15(15) . . ?
N2 C11 C12 121.37(14) . . ?
C62 C34 C35 120.88(14) . . ?
C33 C34 C62 119.82(15) . . ?
C33 C34 C35 119.28(15) . . ?
C34 C62 C30 117.94(14) . . ?
N1 C62 C34 121.73(14) . . ?
N1 C62 C30 120.30(14) . . ?
F1 C9 C8 116.63(14) . . ?
F1 C9 C4 119.61(15) . . ?
C8 C9 C4 123.75(15) . . ?
K1 C33 H33 107.7 . . ?
C34 C33 K1 90.92(10) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 K1 71.78(10) . . ?
C32 C33 C34 121.79(16) . . ?
C32 C33 H33 119.1 . . ?
C9 C8 Zn1 121.30(12) . . ?
C9 C8 C7 113.99(15) . . ?
C7 C8 Zn1 124.09(13) . . ?
C25 C24 H24 119.2 . . ?
C25 C24 C23 121.63(16) . . ?
C23 C24 H24 119.2 . . ?
C62 C30 C38 120.53(14) . . ?
C31 C30 C62 119.90(15) . . ?
C31 C30 C38 119.46(15) . . ?
C9 C4 N3 122.82(15) . . ?
C5 C4 N3 118.03(15) . . ?
C5 C4 C9 119.14(16) . . ?
K1 C32 H32 104.5 . . ?
C33 C32 K1 83.81(10) . . ?
C33 C32 H32 120.7 . . ?
C33 C32 C31 118.62(15) . . ?
C31 C32 K1 81.53(10) . . ?
C31 C32 H32 120.7 . . ?
C11 C16 C20 121.36(14) . . ?
C15 C16 C11 119.56(16) . . ?
C15 C16 C20 119.06(15) . . ?
K1 C31 H31 105.5 . . ?
C30 C31 K1 91.09(10) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 K1 73.76(10) . . ?
C32 C31 C30 121.66(15) . . ?
C32 C31 H31 119.2 . . ?
C11 C12 C17 120.32(14) . . ?
C13 C12 C11 119.64(15) . . ?
C13 C12 C17 119.99(15) . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C23 121.87(17) . . ?
C23 C28 H28 119.1 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.61(16) . . ?
C6 C5 H5 120.2 . . ?
F2 C7 C8 117.38(15) . . ?
F2 C7 C6 117.12(15) . . ?
C8 C7 C6 125.48(16) . . ?
C30 C38 H38 107.4 . . ?
C30 C38 C39 114.03(14) . . ?
C30 C38 C40 110.04(14) . . ?
C39 C38 H38 107.4 . . ?
C39 C38 C40 110.38(14) . . ?
C40 C38 H38 107.4 . . ?
C16 C20 H20 107.6 . . ?
C16 C20 C22 113.42(15) . . ?
C16 C20 C21 110.74(15) . . ?
C22 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
C21 C20 C22 109.55(15) . . ?
C12 C17 H17 108 . . ?
C12 C17 C18 109.64(15) . . ?
C12 C17 C19 113.76(15) . . ?
C18 C17 H17 108 . . ?
C18 C17 C19 109.22(16) . . ?
C19 C17 H17 108 . . ?
C28 C27 H27 120 . . ?
C28 C27 C26 120.06(17) . . ?
C26 C27 H27 120 . . ?
C58 C57 H57 119.3 . . ?
C58 C57 C56 121.34(19) . . ?
C56 C57 H57 119.3 . . ?
C5 C6 C7 118.02(16) . . ?
C5 C6 H6 121 . . ?
C7 C6 H6 121 . . ?
C60 C61 H61 119.3 . . ?
C60 C61 C56 121.42(18) . . ?
C56 C61 H61 119.3 . . ?
C34 C35 H35 107.4 . . ?
C34 C35 C37 112.23(15) . . ?
C34 C35 C36 111.37(15) . . ?
C37 C35 H35 107.4 . . ?
C37 C35 C36 110.66(16) . . ?
C36 C35 H35 107.4 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.47(17) . . ?
C14 C13 H13 119.3 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.21(17) . . ?
C26 C25 H25 119.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.49(16) . . ?
C25 C26 H26 120.3 . . ?
O46 C47 H47A 110.5 . . ?
O46 C47 H47B 110.5 . . ?
O46 C47 C48 106.17(15) . . ?
H47A C47 H47B 108.7 . . ?
C48 C47 H47A 110.5 . . ?
C48 C47 H47B 110.5 . . ?
C16 C15 H15 119.2 . . ?
C14 C15 C16 121.58(16) . . ?
C14 C15 H15 119.2 . . ?
O41 C42 H42A 110.4 . . ?
O41 C42 H42B 110.4 . . ?
O41 C42 C43 106.45(16) . . ?
H42A C42 H42B 108.6 . . ?
C43 C42 H42A 110.4 . . ?
C43 C42 H42B 110.4 . . ?
H49A C49 H49B 109.3 . . ?
C48 C49 H49A 111.5 . . ?
C48 C49 H49B 111.5 . . ?
C50 C49 H49A 111.5 . . ?
C50 C49 H49B 111.5 . . ?
C50 C49 C48 101.54(16) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.18(17) . . ?
C15 C14 H14 120.4 . . ?
C61 C60 H60 120 . . ?
C59 C60 C61 120.04(19) . . ?
C59 C60 H60 120 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.22(19) . . ?
C59 C58 H58 119.9 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C60 C59 H59 120.1 . . ?
C58 C59 C60 119.73(17) . . ?
C58 C59 H59 120.1 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C47 C48 C49 102.22(15) . . ?
C47 C48 H48A 111.3 . . ?
C47 C48 H48B 111.3 . . ?
C49 C48 H48A 111.3 . . ?
C49 C48 H48B 111.3 . . ?
H48A C48 H48B 109.2 . . ?
O46 C50 C49 106.75(16) . . ?
O46 C50 H50A 110.4 . . ?
O46 C50 H50B 110.4 . . ?
C49 C50 H50A 110.4 . . ?
C49 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C43 H43A 110.9 . . ?
C42 C43 H43B 110.9 . . ?
H43A C43 H43B 108.9 . . ?
C44 C43 C42 104.3(2) . . ?
C44 C43 H43A 110.9 . . ?
C44 C43 H43B 110.9 . . ?
H53A C53 H53B 109.3 . . ?
C54 C53 H53A 111.4 . . ?
C54 C53 H53B 111.4 . . ?
C52 C53 H53A 111.4 . . ?
C52 C53 H53B 111.4 . . ?
C52 C53 C54 101.65(19) . . ?
C53 C54 H54A 111.4 . . ?
C53 C54 H54B 111.4 . . ?
C53 C54 H54C 109.7 . . ?
C53 C54 H54D 109.7 . . ?
H54A C54 H54B 109.3 . . ?
H54C C54 H54D 108.2 . . ?
C55A C54 C53 101.9(2) . . ?
C55A C54 H54A 111.4 . . ?
C55A C54 H54B 111.4 . . ?
C55B C54 C53 109.7(5) . . ?
C55B C54 H54C 109.7 . . ?
C55B C54 H54D 109.7 . . ?
O51 C55A C54 104.9(2) . . ?
O51 C55A H55A 110.8 . . ?
O51 C55A H55B 110.8 . . ?
C54 C55A H55A 110.8 . . ?
C54 C55A H55B 110.8 . . ?
H55A C55A H55B 108.8 . . ?
O51 C52 C53 106.83(19) . . ?
O51 C52 H52A 110.4 . . ?
O51 C52 H52B 110.4 . . ?
C53 C52 H52A 110.4 . . ?
C53 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
O41 C45 H45A 110.1 . . ?
O41 C45 H45B 110.1 . . ?
O41 C45 C44 108.2(2) . . ?
H45A C45 H45B 108.4 . . ?
C44 C45 H45A 110.1 . . ?
C44 C45 H45B 110.1 . . ?
C43 C44 H44A 110.2 . . ?
C43 C44 H44B 110.2 . . ?
C45 C44 C43 107.4(2) . . ?
C45 C44 H44A 110.2 . . ?
C45 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
Si1 N1 Zn1 90.05(6) . . ?
C62 N1 Zn1 134.38(11) . . ?
C62 N1 Si1 134.45(11) . . ?
Si1 N2 Zn1 90.52(6) . . ?
C11 N2 Zn1 128.03(11) . . ?
C11 N2 Si1 138.78(12) . . ?
C57 C56 Si1 122.06(13) . . ?
C57 C56 C61 117.23(16) . . ?
C61 C56 Si1 120.72(13) . . ?
C24 C23 Si1 123.17(12) . . ?
C24 C23 C28 116.74(15) . . ?
C28 C23 Si1 120.00(13) . . ?
O51 C55B H55C 111.5 . . ?
O51 C55B H55D 111.5 . . ?
C54 C55B O51 101.3(10) . . ?
C54 C55B H55C 111.5 . . ?
C54 C55B H55D 111.5 . . ?
H55C C55B H55D 109.3 . . ?

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
Zn1 Si1 N1 C62 -168.70(18) . . . . ?
Zn1 Si1 N2 C11 161.0(2) . . . . ?
Zn1 Si1 C56 C57 -77.88(16) . . . . ?
Zn1 Si1 C56 C61 102.07(14) . . . . ?
Zn1 Si1 C23 C24 -167.96(12) . . . . ?
Zn1 Si1 C23 C28 8.61(15) . . . . ?
Zn1 C8 C7 F2 -7.8(2) . . . . ?
Zn1 C8 C7 C6 170.63(14) . . . . ?
K1 F1 C9 C8 179.81(13) . . . . ?
K1 F1 C9 C4 0.9(3) . . . . ?
K1 O46 C47 C48 149.33(13) . . . . ?
K1 O46 C50 C49 -174.55(12) . . . . ?
K1 O1 N3 O2 -136.47(17) . . . . ?
K1 O1 N3 C4 44.3(3) . . . . ?
K1 O41 C42 C43 -152.07(16) . . . . ?
K1 O41 C45 C44 157.1(2) . . . . ?
K1 O51 C55A C54 164.20(18) . . . . ?
K1 O51 C52 C53 171.12(15) . . . . ?
K1 O51 C55B C54 -176.7(5) . . . . ?
K1 C33 C32 C31 -76.82(15) . . . . ?
K1 C32 C31 C30 -81.01(15) . . . . ?
F1 C9 C8 Zn1 9.4(2) . . . . ?
F1 C9 C8 C7 -179.30(14) . . . . ?
F1 C9 C4 N3 0.3(2) . . . . ?
F1 C9 C4 C5 179.65(14) . . . . ?
F2 C7 C6 C5 179.29(15) . . . . ?
O46 C47 C48 C49 30.9(2) . . . . ?
O1 N3 C4 C9 -18.5(2) . . . . ?
O1 N3 C4 C5 162.09(16) . . . . ?
O41 C42 C43 C44 -21.4(3) . . . . ?
O41 C45 C44 C43 7.6(4) . . . . ?
O2 N3 C4 C9 162.19(16) . . . . ?
O2 N3 C4 C5 -17.2(2) . . . . ?
N3 C4 C5 C6 179.07(15) . . . . ?
C11 C16 C20 C22 139.43(17) . . . . ?
C11 C16 C20 C21 -96.93(19) . . . . ?
C11 C16 C15 C14 -0.4(3) . . . . ?
C11 C12 C17 C18 -86.6(2) . . . . ?
C11 C12 C17 C19 150.74(17) . . . . ?
C11 C12 C13 C14 1.8(3) . . . . ?
C34 C62 C30 C31 5.2(2) . . . . ?
C34 C62 C30 C38 -171.11(15) . . . . ?
C34 C62 N1 Zn1 102.68(18) . . . . ?
C34 C62 N1 Si1 -93.23(19) . . . . ?
C34 C33 C32 K1 79.39(16) . . . . ?
C34 C33 C32 C31 2.6(3) . . . . ?
C62 C34 C33 K1 70.67(15) . . . . ?
C62 C34 C33 C32 1.6(3) . . . . ?
C62 C34 C35 C37 118.64(18) . . . . ?
C62 C34 C35 C36 -116.66(18) . . . . ?
C62 C30 C31 K1 -72.58(15) . . . . ?
C62 C30 C31 C32 -1.1(2) . . . . ?
C62 C30 C38 C39 -130.25(17) . . . . ?
C62 C30 C38 C40 105.11(18) . . . . ?
C9 C8 C7 F2 -178.88(14) . . . . ?
C9 C8 C7 C6 -0.4(3) . . . . ?
C9 C4 C5 C6 -0.3(3) . . . . ?
C33 C34 C62 C30 -5.5(2) . . . . ?
C33 C34 C62 N1 176.50(15) . . . . ?
C33 C34 C35 C37 -63.0(2) . . . . ?
C33 C34 C35 C36 61.7(2) . . . . ?
C33 C32 C31 K1 78.14(15) . . . . ?
C33 C32 C31 C30 -2.9(3) . . . . ?
C8 C9 C4 N3 -178.60(15) . . . . ?
C8 C9 C4 C5 0.8(2) . . . . ?
C8 C7 C6 C5 0.8(3) . . . . ?
C24 C25 C26 C27 0.6(3) . . . . ?
C30 C62 N1 Zn1 -75.3(2) . . . . ?
C30 C62 N1 Si1 88.77(19) . . . . ?
C4 C9 C8 Zn1 -171.73(12) . . . . ?
C4 C9 C8 C7 -0.4(2) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C16 C11 C12 C17 173.17(15) . . . . ?
C16 C11 C12 C13 -4.2(3) . . . . ?
C16 C11 N2 Zn1 69.78(19) . . . . ?
C16 C11 N2 Si1 -85.8(2) . . . . ?
C16 C15 C14 C13 -2.0(3) . . . . ?
C31 C30 C38 C39 53.4(2) . . . . ?
C31 C30 C38 C40 -71.2(2) . . . . ?
C12 C11 C16 C20 -178.17(15) . . . . ?
C12 C11 C16 C15 3.4(2) . . . . ?
C12 C11 N2 Zn1 -107.37(17) . . . . ?
C12 C11 N2 Si1 97.1(2) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C28 C27 C26 C25 -0.5(3) . . . . ?
C38 C30 C31 K1 103.75(14) . . . . ?
C38 C30 C31 C32 175.28(15) . . . . ?
C20 C16 C15 C14 -178.80(19) . . . . ?
C17 C12 C13 C14 -175.50(19) . . . . ?
C27 C28 C23 Si1 -176.63(13) . . . . ?
C27 C28 C23 C24 0.2(2) . . . . ?
C57 C58 C59 C60 -0.2(3) . . . . ?
C61 C60 C59 C58 -1.0(3) . . . . ?
C35 C34 C62 C30 172.91(15) . . . . ?
C35 C34 C62 N1 -5.1(2) . . . . ?
C35 C34 C33 K1 -107.72(14) . . . . ?
C35 C34 C33 C32 -176.75(16) . . . . ?
C13 C12 C17 C18 90.7(2) . . . . ?
C13 C12 C17 C19 -31.9(2) . . . . ?
C25 C24 C23 Si1 176.58(14) . . . . ?
C25 C24 C23 C28 -0.1(3) . . . . ?
C47 O46 C50 C49 -12.1(2) . . . . ?
C15 C16 C20 C22 -42.2(2) . . . . ?
C15 C16 C20 C21 81.5(2) . . . . ?
C42 O41 C45 C44 -21.5(3) . . . . ?
C42 C43 C44 C45 8.4(4) . . . . ?
C60 C61 C56 Si1 -179.31(14) . . . . ?
C60 C61 C56 C57 0.6(3) . . . . ?
C58 C57 C56 Si1 178.08(15) . . . . ?
C58 C57 C56 C61 -1.9(3) . . . . ?
C48 C49 C50 O46 30.7(2) . . . . ?
C50 O46 C47 C48 -12.2(2) . . . . ?
C50 C49 C48 C47 -36.9(2) . . . . ?
C53 C54 C55A O51 36.6(3) . . . . ?
C53 C54 C55B O51 -25.5(15) . . . . ?
C54 C53 C52 O51 27.2(3) . . . . ?
C55A O51 C52 C53 -5.0(3) . . . . ?
C52 O51 C55A C54 -20.3(3) . . . . ?
C52 O51 C55B C54 41.4(13) . . . . ?
C52 C53 C54 C55A -38.7(3) . . . . ?
C52 C53 C54 C55B 0.8(12) . . . . ?
C45 O41 C42 C43 26.7(3) . . . . ?
N1 Si1 N2 Zn1 -7.60(7) . . . . ?
N1 Si1 N2 C11 153.39(17) . . . . ?
N1 Si1 C56 C57 -133.59(14) . . . . ?
N1 Si1 C56 C61 46.36(16) . . . . ?
N1 Si1 C23 C24 -114.75(14) . . . . ?
N1 Si1 C23 C28 61.83(15) . . . . ?
N1 C62 C30 C31 -176.75(15) . . . . ?
N1 C62 C30 C38 7.0(2) . . . . ?
N2 Si1 N1 Zn1 7.56(6) . . . . ?
N2 Si1 N1 C62 -161.14(15) . . . . ?
N2 Si1 C56 C57 -21.84(17) . . . . ?
N2 Si1 C56 C61 158.11(13) . . . . ?
N2 Si1 C23 C24 137.38(14) . . . . ?
N2 Si1 C23 C28 -46.04(15) . . . . ?
N2 C11 C16 C20 4.6(2) . . . . ?
N2 C11 C16 C15 -173.79(16) . . . . ?
N2 C11 C12 C17 -9.6(2) . . . . ?
N2 C11 C12 C13 173.05(16) . . . . ?
C56 Si1 N1 Zn1 130.06(6) . . . . ?
C56 Si1 N1 C62 -38.64(18) . . . . ?
C56 Si1 N2 Zn1 -129.46(7) . . . . ?
C56 Si1 N2 C11 31.5(2) . . . . ?
C56 Si1 C23 C24 9.32(16) . . . . ?
C56 Si1 C23 C28 -174.11(13) . . . . ?
C56 C57 C58 C59 1.7(3) . . . . ?
C56 C61 C60 C59 0.8(3) . . . . ?
C23 Si1 N1 Zn1 -111.70(7) . . . . ?
C23 Si1 N1 C62 79.60(16) . . . . ?
C23 Si1 N2 Zn1 108.02(7) . . . . ?
C23 Si1 N2 C11 -90.99(18) . . . . ?
C23 Si1 C56 C57 105.53(15) . . . . ?
C23 Si1 C56 C61 -74.53(15) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C23 C28 C27 C26 0.1(3) . . . . ?
C55B O51 C52 C53 -42.8(9) . . . . ?


#----------------------------------------------------------------------------#
#                       SHELX RES FILE                                       #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                       SHELX HKL FILE                                       #
#----------------------------------------------------------------------------#


# END of CIF
####################################################################### 
# 
# 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_pm355a
_database_code_depnum_ccdc_archive 'CCDC 2151992'
loop_
_audit_author_name
_audit_author_address
'Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_audit_creation_date             2022-03-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H46 F3 N2 Si Zn, C24 H48 K O6, C4 H8 O'
_chemical_formula_sum            'C70 H102 F3 K N2 O7 Si Zn'
_chemical_formula_weight         1273.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

_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                   35.0797(7)
_cell_length_b                   15.7345(3)
_cell_length_c                   25.6152(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.473(2)
_cell_angle_gamma                90
_cell_volume                     13984.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11400
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.5470
_cell_measurement_theta_min      4.3560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5456
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37197
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.126
_diffrn_reflns_theta_min         3.450
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10485
_reflns_number_total             13808
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_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, 2018)'
_computing_structure_solution    'SHELXS 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         13808
_refine_ls_number_restraints     397
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0813
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1560P)²+18.6117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2547
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O4-C55 = O4-C58 = O3-C51 = O3-C54 = O2-C47 = O2-C50 = O1-C43 = O1-C46
 1.43 with sigma of 0.01
 O4A-C55A = O4A-C58A = O3A-C51A = O3A-C54A
 1.43 with sigma of 0.01
 O2A-C47A = O2A-C50A = O1A-C43A = O1A-C46A
 1.43 with sigma of 0.01
 O5-C59 = O5-C62 = O6-C63 = O6-C66
 1.43 with sigma of 0.01
 O5A-C59A = O5A-C62A = O6A-C63A = O6A-C66A = O7-C67
 1.43 with sigma of 0.01
 O8-C71 = O8-C74 = O7-C70
 1.43 with sigma of 0.01
 C55-C56 = C56-C57 = C57-C58 = C51-C52 = C52-C53 = C53-C54
 1.53 with sigma of 0.01
 C47-C48 = C48-C49 = C49-C50 = C43-C44 = C44-C45 = C45-C46
 1.53 with sigma of 0.01
 C55A-C56A = C56A-C57A = C57A-C58A = C51A-C52A = C52A-C53A = C53A-C54A
 1.53 with sigma of 0.01
 C47A-C48A = C48A-C49A = C49A-C50A = C43A-C44A = C44A-C45A = C45A-C46A
 1.53 with sigma of 0.01
 C59-C60 = C60-C61 = C61-C62 = C63-C64 = C64-C65 = C65-C66
 1.53 with sigma of 0.01
 C67-C68 = C68-C69 = C69-C70
 1.53 with sigma of 0.01
 C59A-C60A = C60A-C61A = C61A-C62A = C63A-C64A = C64A-C65A = C65A-C66A
 1.53 with sigma of 0.01
 C71-C72 = C72-C73 = C73-C74
 1.53 with sigma of 0.01
 C63-C66 = C63A-C66A
 2.3 with sigma of 0.02
 C73-C71
 2.4 with sigma of 0.02
 C72-C74
 2.4 with sigma of 0.02
 C74-C71
 2.3 with sigma of 0.02
 O6A-C64A
 2.3 with sigma of 0.02
 C56-C57A
 2.3 with sigma of 0.02
 O2A-C49A
 2.3 with sigma of 0.02
2. Rigid bond restraints
 O4, C55, C56, C57, C58
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C43, C44, C45, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C51, C52, C53, C54
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, C47, C48, C49, C50
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C69, C67, C68, O7, C70
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O8, C71, C72, C73, C74
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, C63, C64, C65, C66
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5, C59, C60, C61, C62
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O4 \\sim C55 \\sim C56 \\sim C57 \\sim C58: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
O1 \\sim C43 \\sim C44 \\sim C45 \\sim C46: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
O3 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
O2 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
C69 \\sim C67 \\sim C68 \\sim O7 \\sim C70: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
O8 \\sim C71 \\sim C72 \\sim C73 \\sim C74: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
O6 \\sim C63 \\sim C64 \\sim C65 \\sim C66: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
O5 \\sim C59 \\sim C60 \\sim C61 \\sim C62: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
Uanis(O3) = Uanis(O3A)
Uanis(O2) = Uanis(O2A)
Uanis(O1) = Uanis(O1A)
Uanis(O5) = Uanis(O5A)
Uanis(O6) = Uanis(O6A)
Uanis(C56) = Uanis(C55A)
Uanis(C57) = Uanis(C56A)
Uanis(C58) = Uanis(C57A)
Uanis(C46) = Uanis(C46A)
Uanis(C45) = Uanis(C45A)
Uanis(C44) = Uanis(C44A)
Uanis(C43) = Uanis(C43A)
Uanis(C50) = Uanis(C50A)
Uanis(C49) = Uanis(C49A)
Uanis(C48) = Uanis(C48A)
Uanis(C47) = Uanis(C47A)
Uanis(C54) = Uanis(C54A)
Uanis(C53) = Uanis(C53A)
Uanis(C52) = Uanis(C52A)
Uanis(C63) = Uanis(C63A)
Uanis(C64) = Uanis(C65A)
Uanis(C66) = Uanis(C66A)
Uanis(C62) = Uanis(C62A)
Uanis(C61) = Uanis(C61A)
Uanis(C60) = Uanis(C60A)
Uanis(C59) = Uanis(C59A)
Uanis(C51) = Uanis(C51A)
Uanis(O4) = Uanis(C58A)
4. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) O4(0.5) O5(0.5) O6(0.5) C43(0.5) H43A(0.5)
 H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5) C45(0.5) H45A(0.5) H45B(0.5) C46(0.5)
 H46A(0.5) H46B(0.5) C47(0.5) H47A(0.5) H47B(0.5) C48(0.5) H48A(0.5) H48B(0.5)
 C49(0.5) H49A(0.5) H49B(0.5) C50(0.5) H50A(0.5) H50B(0.5) C51(0.5) H51A(0.5)
 H51B(0.5) C52(0.5) H52A(0.5) H52B(0.5) C53(0.5) H53A(0.5) H53B(0.5) C54(0.5)
 H54A(0.5) H54B(0.5) C55(0.5) H55A(0.5) H55B(0.5) C56(0.5) H56A(0.5) H56B(0.5)
 C57(0.5) H57A(0.5) H57B(0.5) C58(0.5) H58A(0.5) H58B(0.5) C59(0.5) H59A(0.5)
 H59B(0.5) C60(0.5) H60A(0.5) H60B(0.5) C61(0.5) H61A(0.5) H61B(0.5) C62(0.5)
 H62A(0.5) H62B(0.5) C63(0.5) H63A(0.5) H63B(0.5) C64(0.5) H64A(0.5) H64B(0.5)
 C65(0.5) H65A(0.5) H65B(0.5) C66(0.5) H66A(0.5) H66B(0.5) O1A(0.5) C43A(0.5)
 H43C(0.5) H43D(0.5) C44A(0.5) H44C(0.5) H44D(0.5) C45A(0.5) H45C(0.5)
 H45D(0.5) C46A(0.5) H46C(0.5) H46D(0.5) O3A(0.5) C51A(0.5) H51C(0.5) H51D(0.5)
 C52A(0.5) H52C(0.5) H52D(0.5) C53A(0.5) H53C(0.5) H53D(0.5) C54A(0.5)
 H54C(0.5) H54D(0.5) O4A(0.5) C55A(0.5) H55C(0.5) H55D(0.5) C56A(0.5) H56C(0.5)
 H56D(0.5) C57A(0.5) H57C(0.5) H57D(0.5) C58A(0.5) H58C(0.5) H58D(0.5) O2A(0.5)
 C47A(0.5) H47C(0.5) H47D(0.5) C48A(0.5) H48C(0.5) H48D(0.5) C49A(0.5)
 H49C(0.5) H49D(0.5) C50A(0.5) H50C(0.5) H50D(0.5) O5A(0.5) C59A(0.5) H59C(0.5)
 H59D(0.5) C60A(0.5) H60C(0.5) H60D(0.5) C62A(0.5) H62C(0.5) H62D(0.5)
 C61A(0.5) H61C(0.5) H61D(0.5) O6A(0.5) C63A(0.5) H63C(0.5) H63D(0.5) C64A(0.5)
 H64C(0.5) H64D(0.5) C65A(0.5) H65C(0.5) H65D(0.5) C66A(0.5) H66C(0.5)
 H66D(0.5) O8(0.5) C71(0.5) H71A(0.5) H71B(0.5) C72(0.5) H72A(0.5) H72B(0.5)
 C73(0.5) H73A(0.5) H73B(0.5) C74(0.5) H74A(0.5) H74B(0.5) O7(0.5) C67(0.5)
 H67A(0.5) H67B(0.5) C68(0.5) H68A(0.5) H68B(0.5) C69(0.5) H69A(0.5) H69B(0.5)
 C70(0.5) H70A(0.5) H70B(0.5)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C23(H23), C31(H31), C34(H34)
5.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,
 H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
 C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
  C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,
 H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
 C66(H66A,H66B), C43A(H43C,H43D), C44A(H44C,H44D), C45A(H45C,H45D), C46A(H46C,
 H46D), C51A(H51C,H51D), C52A(H52C,H52D), C53A(H53C,H53D), C54A(H54C,H54D),
 C55A(H55C,H55D), C56A(H56C,H56D), C57A(H57C,H57D), C58A(H58C,H58D), C47A(H47C,
 H47D), C48A(H48C,H48D), C49A(H49C,H49D), C50A(H50C,H50D), C59A(H59C,H59D),
 C60A(H60C,H60D), C62A(H62C,H62D), C61A(H61C,H61D), C63A(H63C,H63D), C64A(H64C,
 H64D), C65A(H65C,H65D), C66A(H66C,H66D), C71(H71A,H71B), C72(H72A,H72B),
 C73(H73A,H73B), C74(H74A,H74B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
  C70(H70A,H70B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28), C29(H29), C39(H39),
  C41(H41)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_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
Zn1 Zn 0.62664(2) 0.28386(3) 0.19176(2) 0.04367(16) Uani 1 1 d . . . . .
K1 K 0.750000 0.250000 0.500000 0.0848(4) Uani 1 2 d S . P . .
K2 K 0.500000 0.72563(11) 0.250000 0.0985(6) Uani 1 2 d S T P . .
Si1 Si 0.62375(2) 0.20987(5) 0.09965(3) 0.0403(2) Uani 1 1 d . . . . .
F1 F 0.64965(13) 0.46204(19) 0.25256(12) 0.1044(11) Uani 1 1 d . . . . .
F2 F 0.60380(10) 0.4094(3) 0.41072(12) 0.1235(15) Uani 1 1 d . . . . .
F3 F 0.59602(8) 0.1975(2) 0.28184(10) 0.0802(7) Uani 1 1 d . . . . .
O1 O 0.6774(9) 0.228(2) 0.5249(8) 0.116(3) Uani 0.5 1 d D U P A 1
O2 O 0.7313(4) 0.4108(9) 0.4806(7) 0.162(4) Uani 0.5 1 d D U P A 1
O3 O 0.7336(11) 0.189(3) 0.4025(10) 0.116(3) Uani 0.5 1 d D U P A 1
O4 O 0.6451(5) 0.0525(9) 0.4237(7) 0.181(5) Uani 0.5 1 d D U P B 1
O5 O 0.4868(8) 0.7246(11) 0.1446(9) 0.140(3) Uani 0.5 1 d D U P C 1
O6 O 0.4259(5) 0.7226(16) 0.2676(7) 0.204(5) Uani 0.5 1 d D U P C 1
N1 N 0.59607(7) 0.28712(17) 0.12166(10) 0.0418(5) Uani 1 1 d . . . . .
N2 N 0.65593(8) 0.20079(17) 0.15607(10) 0.0424(5) Uani 1 1 d . . . . .
C1 C 0.59635(10) 0.1084(2) 0.07945(15) 0.0546(8) Uani 1 1 d . . . . .
C2 C 0.58432(12) 0.0531(3) 0.11637(18) 0.0619(9) Uani 1 1 d . . . . .
H2 H 0.591483 0.064931 0.152859 0.074 Uiso 1 1 calc R U . . .
C3 C 0.56219(15) -0.0189(3) 0.1016(2) 0.0833(14) Uani 1 1 d . . . . .
H3 H 0.554742 -0.055548 0.127847 0.100 Uiso 1 1 calc R U . . .
C4 C 0.55126(17) -0.0365(4) 0.0494(3) 0.103(2) Uani 1 1 d . . . . .
H4 H 0.536334 -0.085810 0.039284 0.123 Uiso 1 1 calc R U . . .
C5 C 0.56180(19) 0.0169(4) 0.0114(2) 0.104(2) Uani 1 1 d . . . . .
H5 H 0.553528 0.005309 -0.024895 0.125 Uiso 1 1 calc R U . . .
C6 C 0.58471(14) 0.0882(4) 0.02629(18) 0.0775(13) Uani 1 1 d . . . . .
H6 H 0.592507 0.123613 -0.000245 0.093 Uiso 1 1 calc R U . . .
C7 C 0.64603(10) 0.2372(2) 0.03905(12) 0.0498(7) Uani 1 1 d . . . . .
C8 C 0.62888(13) 0.2948(3) 0.00205(16) 0.0642(10) Uani 1 1 d . . . . .
H8 H 0.605548 0.321899 0.007261 0.077 Uiso 1 1 calc R U . . .
C9 C 0.64561(18) 0.3135(4) -0.04314(18) 0.0866(15) Uani 1 1 d . . . . .
H9 H 0.633591 0.353355 -0.068189 0.104 Uiso 1 1 calc R U . . .
C10 C 0.67919(17) 0.2746(4) -0.05126(19) 0.0883(16) Uani 1 1 d . . . . .
H10 H 0.690429 0.287431 -0.081882 0.106 Uiso 1 1 calc R U . . .
C11 C 0.69625(14) 0.2181(4) -0.0156(2) 0.0870(16) Uani 1 1 d . . . . .
H11 H 0.719426 0.190811 -0.021428 0.104 Uiso 1 1 calc R U . . .
C12 C 0.68016(12) 0.1993(4) 0.02957(16) 0.0713(12) Uani 1 1 d . . . . .
H12 H 0.692748 0.159888 0.054417 0.086 Uiso 1 1 calc R U . . .
C13 C 0.56288(10) 0.3329(2) 0.10120(11) 0.0464(7) Uani 1 1 d . . . . .
C14 C 0.52533(10) 0.2998(3) 0.10229(13) 0.0512(8) Uani 1 1 d . . . . .
C15 C 0.49340(11) 0.3494(3) 0.08384(15) 0.0617(9) Uani 1 1 d . . . . .
H15 H 0.468400 0.326414 0.084293 0.074 Uiso 1 1 calc R U . . .
C16 C 0.49668(12) 0.4304(3) 0.06496(16) 0.0691(11) Uani 1 1 d . . . . .
H16 H 0.474339 0.463116 0.052950 0.083 Uiso 1 1 calc R U . . .
C17 C 0.53307(14) 0.4636(3) 0.06375(16) 0.0680(11) Uani 1 1 d . . . . .
H17 H 0.535593 0.519487 0.050704 0.082 Uiso 1 1 calc R U . . .
C18 C 0.56630(11) 0.4160(3) 0.08146(14) 0.0554(8) Uani 1 1 d . . . . .
C19 C 0.52001(10) 0.2142(3) 0.12599(14) 0.0557(8) Uani 1 1 d . . . . .
H19 H 0.545481 0.184470 0.130378 0.067 Uiso 1 1 calc R U . . .
C20 C 0.49094(14) 0.1581(4) 0.09134(19) 0.0772(12) Uani 1 1 d . . . . .
H20A H 0.465621 0.185683 0.086397 0.116 Uiso 1 1 calc R U . . .
H20B H 0.489130 0.102865 0.108498 0.116 Uiso 1 1 calc R U . . .
H20C H 0.499454 0.149775 0.056940 0.116 Uiso 1 1 calc R U . . .
C21 C 0.50814(16) 0.2243(4) 0.18118(18) 0.0832(14) Uani 1 1 d . . . . .
H21A H 0.528107 0.256070 0.203965 0.125 Uiso 1 1 calc R U . . .
H21B H 0.505086 0.168061 0.196444 0.125 Uiso 1 1 calc R U . . .
H21C H 0.483676 0.255267 0.178243 0.125 Uiso 1 1 calc R U . . .
C22 C 0.60919(17) 0.5094(3) 0.0325(2) 0.0883(15) Uani 1 1 d . . . . .
H22A H 0.604935 0.472040 0.001565 0.132 Uiso 1 1 calc R U . . .
H22B H 0.635099 0.533999 0.035676 0.132 Uiso 1 1 calc R U . . .
H22C H 0.590000 0.555116 0.028381 0.132 Uiso 1 1 calc R U . . .
C23 C 0.60533(13) 0.4578(3) 0.08236(18) 0.0671(10) Uani 1 1 d . . . . .
H23 H 0.624981 0.411399 0.084932 0.081 Uiso 1 1 calc R U . . .
C24 C 0.61492(18) 0.5135(4) 0.1320(2) 0.0932(16) Uani 1 1 d . . . . .
H24A H 0.598406 0.563985 0.128532 0.140 Uiso 1 1 calc R U . . .
H24B H 0.642005 0.530894 0.135809 0.140 Uiso 1 1 calc R U . . .
H24C H 0.610446 0.480905 0.163101 0.140 Uiso 1 1 calc R U . . .
C25 C 0.69533(9) 0.1804(2) 0.16562(12) 0.0482(7) Uani 1 1 d . . . . .
C26 C 0.70794(12) 0.0969(3) 0.18036(15) 0.0613(10) Uani 1 1 d . . . . .
C27 C 0.74743(14) 0.0795(3) 0.19157(18) 0.0788(14) Uani 1 1 d . . . . .
H27 H 0.755570 0.023582 0.201774 0.095 Uiso 1 1 calc R U . . .
C28 C 0.77431(14) 0.1402(4) 0.1883(2) 0.0888(17) Uani 1 1 d . . . . .
H28 H 0.800946 0.126579 0.195771 0.107 Uiso 1 1 calc R U . . .
C29 C 0.76300(13) 0.2209(4) 0.1741(2) 0.0773(13) Uani 1 1 d . . . . .
H29 H 0.782029 0.263208 0.172044 0.093 Uiso 1 1 calc R U . . .
C30 C 0.72373(11) 0.2430(3) 0.16253(14) 0.0570(8) Uani 1 1 d . . . . .
C31 C 0.67842(15) 0.0298(3) 0.1851(2) 0.0749(12) Uani 1 1 d . . . . .
H31 H 0.655895 0.041605 0.157358 0.090 Uiso 1 1 calc R U . . .
C32 C 0.6922(2) -0.0611(3) 0.1756(3) 0.105(2) Uani 1 1 d . . . . .
H32A H 0.701826 -0.063460 0.141673 0.158 Uiso 1 1 calc R U . . .
H32B H 0.670587 -0.100729 0.175228 0.158 Uiso 1 1 calc R U . . .
H32C H 0.712858 -0.076859 0.204001 0.158 Uiso 1 1 calc R U . . .
C33 C 0.6643(2) 0.0347(4) 0.2369(3) 0.0965(16) Uani 1 1 d . . . . .
H33A H 0.685232 0.019648 0.265128 0.145 Uiso 1 1 calc R U . . .
H33B H 0.642804 -0.004979 0.237289 0.145 Uiso 1 1 calc R U . . .
H33C H 0.655546 0.092672 0.242577 0.145 Uiso 1 1 calc R U . . .
C34 C 0.71291(11) 0.3346(3) 0.14907(16) 0.0615(9) Uani 1 1 d . . . . .
H34 H 0.684365 0.335625 0.137940 0.074 Uiso 1 1 calc R U . . .
C35 C 0.7311(2) 0.3715(4) 0.1032(3) 0.1033(19) Uani 1 1 d . . . . .
H35A H 0.759025 0.376356 0.113605 0.155 Uiso 1 1 calc R U . . .
H35B H 0.720193 0.427852 0.094113 0.155 Uiso 1 1 calc R U . . .
H35C H 0.725679 0.333893 0.072485 0.155 Uiso 1 1 calc R U . . .
C36 C 0.72130(18) 0.3914(4) 0.1977(2) 0.0911(16) Uani 1 1 d . . . . .
H36A H 0.709216 0.367251 0.226459 0.137 Uiso 1 1 calc R U . . .
H36B H 0.710865 0.448346 0.189151 0.137 Uiso 1 1 calc R U . . .
H36C H 0.749224 0.395189 0.208611 0.137 Uiso 1 1 calc R U . . .
C37 C 0.62290(10) 0.3281(3) 0.26279(13) 0.0549(8) Uani 1 1 d . . . . .
C38 C 0.60686(11) 0.2782(3) 0.29722(15) 0.0636(10) Uani 1 1 d . . . . .
C39 C 0.60036(13) 0.3017(4) 0.34748(17) 0.0848(16) Uani 1 1 d . . . . .
H39 H 0.589561 0.263550 0.370051 0.102 Uiso 1 1 calc R U . . .
C40 C 0.61040(14) 0.3826(4) 0.36239(17) 0.0828(15) Uani 1 1 d . . . . .
C41 C 0.62690(17) 0.4366(4) 0.3320(2) 0.0871(15) Uani 1 1 d . . . . .
H41 H 0.634350 0.492286 0.343677 0.105 Uiso 1 1 calc R U . . .
C42 C 0.63259(15) 0.4071(3) 0.28246(17) 0.0724(11) Uani 1 1 d . . . . .
C43 C 0.6570(6) 0.1732(14) 0.5562(8) 0.142(4) Uani 0.5 1 d D U P A 1
H43A H 0.672091 0.160716 0.591148 0.170 Uiso 0.5 1 calc R U P A 1
H43B H 0.648716 0.119443 0.537885 0.170 Uiso 0.5 1 calc R U P A 1
C44 C 0.6230(8) 0.233(2) 0.5603(12) 0.113(3) Uani 0.5 1 d D U P A 1
H44A H 0.603644 0.208150 0.580478 0.136 Uiso 0.5 1 calc R U P A 1
H44B H 0.630915 0.290035 0.573486 0.136 Uiso 0.5 1 calc R U P A 1
C45 C 0.6112(10) 0.229(2) 0.5010(12) 0.106(4) Uani 0.5 1 d D U P A 1
H45A H 0.607186 0.169756 0.487744 0.127 Uiso 0.5 1 calc R U P A 1
H45B H 0.588284 0.263855 0.488662 0.127 Uiso 0.5 1 calc R U P A 1
C46 C 0.6482(9) 0.268(3) 0.4880(13) 0.113(4) Uani 0.5 1 d D U P A 1
H46A H 0.651821 0.254649 0.451192 0.135 Uiso 0.5 1 calc R U P A 1
H46B H 0.648382 0.329914 0.492976 0.135 Uiso 0.5 1 calc R U P A 1
C47 C 0.7603(5) 0.4768(10) 0.4851(8) 0.146(5) Uani 0.5 1 d D U P A 1
H47A H 0.784824 0.455331 0.475333 0.175 Uiso 0.5 1 calc R U P A 1
H47B H 0.765142 0.500207 0.521321 0.175 Uiso 0.5 1 calc R U P A 1
C48 C 0.7422(4) 0.5434(11) 0.4457(8) 0.139(5) Uani 0.5 1 d D U P A 1
H48A H 0.756957 0.549813 0.415891 0.167 Uiso 0.5 1 calc R U P A 1
H48B H 0.740335 0.599342 0.462918 0.167 Uiso 0.5 1 calc R U P A 1
C49 C 0.7019(4) 0.5055(8) 0.4273(8) 0.119(3) Uani 0.5 1 d D U P A 1
H49A H 0.683215 0.525427 0.450052 0.143 Uiso 0.5 1 calc R U P A 1
H49B H 0.692441 0.522156 0.390356 0.143 Uiso 0.5 1 calc R U P A 1
C50 C 0.7072(7) 0.4087(9) 0.4318(9) 0.177(5) Uani 0.5 1 d D U P A 1
H50A H 0.682734 0.378235 0.433432 0.212 Uiso 0.5 1 calc R U P A 1
H50B H 0.720207 0.384756 0.403250 0.212 Uiso 0.5 1 calc R U P A 1
C51 C 0.7064(8) 0.2119(17) 0.3580(10) 0.123(5) Uani 0.5 1 d D U P A 1
H51A H 0.692913 0.265029 0.365008 0.147 Uiso 0.5 1 calc R U P A 1
H51B H 0.686977 0.166385 0.349181 0.147 Uiso 0.5 1 calc R U P A 1
C52 C 0.7297(6) 0.224(2) 0.3134(12) 0.118(4) Uani 0.5 1 d D U P A 1
H52A H 0.735857 0.285147 0.308960 0.141 Uiso 0.5 1 calc R U P A 1
H52B H 0.715967 0.202054 0.279669 0.141 Uiso 0.5 1 calc R U P A 1
C53 C 0.7662(7) 0.1726(11) 0.3323(8) 0.131(4) Uani 0.5 1 d D U P A 1
H53A H 0.773177 0.134806 0.304250 0.158 Uiso 0.5 1 calc R U P A 1
H53B H 0.788420 0.209555 0.345481 0.158 Uiso 0.5 1 calc R U P A 1
C54 C 0.7522(7) 0.1228(14) 0.3766(7) 0.127(4) Uani 0.5 1 d D U P A 1
H54A H 0.733739 0.077730 0.362645 0.152 Uiso 0.5 1 calc R U P A 1
H54B H 0.773852 0.097128 0.400464 0.152 Uiso 0.5 1 calc R U P A 1
C55 C 0.6071(6) 0.0531(13) 0.3959(10) 0.155(6) Uani 0.5 1 d D U P B 1
H55A H 0.606085 0.086010 0.362809 0.186 Uiso 0.5 1 calc R U P B 1
H55B H 0.589229 0.079247 0.417723 0.186 Uiso 0.5 1 calc R U P B 1
C56 C 0.5959(7) -0.0406(12) 0.3836(7) 0.115(4) Uani 0.5 1 d D U P B 1
H56A H 0.582003 -0.064561 0.411159 0.138 Uiso 0.5 1 calc R U P B 1
H56B H 0.579222 -0.045346 0.348951 0.138 Uiso 0.5 1 calc R U P B 1
C57 C 0.6335(6) -0.0856(15) 0.3827(7) 0.140(5) Uani 0.5 1 d D U P B 1
H57A H 0.643127 -0.079669 0.348469 0.168 Uiso 0.5 1 calc R U P B 1
H57B H 0.632285 -0.146461 0.392226 0.168 Uiso 0.5 1 calc R U P B 1
C58 C 0.6569(7) -0.0329(10) 0.4265(8) 0.149(5) Uani 0.5 1 d D U P B 1
H58A H 0.653520 -0.056545 0.461360 0.178 Uiso 0.5 1 calc R U P B 1
H58B H 0.684629 -0.036252 0.423123 0.178 Uiso 0.5 1 calc R U P B 1
C59 C 0.4875(7) 0.6444(11) 0.1183(7) 0.149(5) Uani 0.5 1 d D U P C 1
H59A H 0.464338 0.609874 0.121059 0.179 Uiso 0.5 1 calc R U P C 1
H59B H 0.511017 0.611312 0.131418 0.179 Uiso 0.5 1 calc R U P C 1
C60 C 0.4879(7) 0.6775(12) 0.0634(8) 0.144(5) Uani 0.5 1 d D U P C 1
H60A H 0.468684 0.645651 0.038759 0.173 Uiso 0.5 1 calc R U P C 1
H60B H 0.513608 0.666370 0.053118 0.173 Uiso 0.5 1 calc R U P C 1
C61 C 0.4793(6) 0.7715(10) 0.0572(6) 0.132(4) Uani 0.5 1 d D U P C 1
H61A H 0.454522 0.781448 0.034074 0.158 Uiso 0.5 1 calc R U P C 1
H61B H 0.500098 0.801700 0.042496 0.158 Uiso 0.5 1 calc R U P C 1
C62 C 0.4773(7) 0.7997(11) 0.1136(6) 0.134(4) Uani 0.5 1 d D U P C 1
H62A H 0.496009 0.845679 0.124506 0.161 Uiso 0.5 1 calc R U P C 1
H62B H 0.451078 0.819955 0.117278 0.161 Uiso 0.5 1 calc R U P C 1
C63 C 0.3952(6) 0.7545(16) 0.2928(7) 0.162(4) Uani 0.5 1 d D U P C 1
H63A H 0.402944 0.807267 0.312536 0.194 Uiso 0.5 1 calc R U P C 1
H63B H 0.387089 0.711913 0.317405 0.194 Uiso 0.5 1 calc R U P C 1
C64 C 0.3630(7) 0.7718(18) 0.2475(7) 0.140(5) Uani 0.5 1 d D U P C 1
H64A H 0.361104 0.833303 0.239289 0.168 Uiso 0.5 1 calc R U P C 1
H64B H 0.337884 0.751959 0.256277 0.168 Uiso 0.5 1 calc R U P C 1
C65 C 0.3744(6) 0.7217(15) 0.2012(7) 0.147(5) Uani 0.5 1 d D U P C 1
H65A H 0.352821 0.685649 0.184512 0.177 Uiso 0.5 1 calc R U P C 1
H65B H 0.382445 0.760099 0.174256 0.177 Uiso 0.5 1 calc R U P C 1
C66 C 0.4077(6) 0.6681(14) 0.2269(6) 0.177(5) Uani 0.5 1 d D U P C 1
H66A H 0.398516 0.615065 0.241644 0.212 Uiso 0.5 1 calc R U P C 1
H66B H 0.425387 0.653654 0.201445 0.212 Uiso 0.5 1 calc R U P C 1
O1A O 0.6753(9) 0.228(2) 0.5108(7) 0.116(3) Uani 0.5 1 d D . P A 2
C43A C 0.6672(6) 0.2149(16) 0.5632(7) 0.142(4) Uani 0.5 1 d D . P A 2
H43C H 0.680445 0.258939 0.586828 0.170 Uiso 0.5 1 calc R U P A 2
H43D H 0.677509 0.158797 0.575933 0.170 Uiso 0.5 1 calc R U P A 2
C44A C 0.6241(7) 0.218(2) 0.5660(13) 0.113(3) Uani 0.5 1 d D . P A 2
H44C H 0.614479 0.161919 0.576055 0.136 Uiso 0.5 1 calc R U P A 2
H44D H 0.618054 0.261285 0.591548 0.136 Uiso 0.5 1 calc R U P A 2
C45A C 0.6070(10) 0.241(2) 0.5102(11) 0.106(4) Uani 0.5 1 d D . P A 2
H45C H 0.590819 0.194533 0.493490 0.127 Uiso 0.5 1 calc R U P A 2
H45D H 0.590806 0.292974 0.510243 0.127 Uiso 0.5 1 calc R U P A 2
C46A C 0.6403(8) 0.258(3) 0.4801(13) 0.113(4) Uani 0.5 1 d D . P A 2
H46C H 0.635941 0.228136 0.445789 0.135 Uiso 0.5 1 calc R U P A 2
H46D H 0.642296 0.319727 0.473243 0.135 Uiso 0.5 1 calc R U P A 2
O3A O 0.7336(11) 0.199(3) 0.3968(10) 0.116(3) Uani 0.5 1 d D . P A 2
C51A C 0.7147(7) 0.2389(17) 0.3500(10) 0.123(5) Uani 0.5 1 d D . P A 2
H51C H 0.711452 0.300672 0.355134 0.147 Uiso 0.5 1 calc R U P A 2
H51D H 0.689315 0.212795 0.337405 0.147 Uiso 0.5 1 calc R U P A 2
C52A C 0.7437(8) 0.2203(19) 0.3132(12) 0.118(4) Uani 0.5 1 d D . P A 2
H52C H 0.762705 0.267235 0.314778 0.141 Uiso 0.5 1 calc R U P A 2
H52D H 0.730454 0.215676 0.276422 0.141 Uiso 0.5 1 calc R U P A 2
C53A C 0.7643(9) 0.1374(11) 0.3298(7) 0.131(4) Uani 0.5 1 d D . P A 2
H53C H 0.749910 0.087654 0.313517 0.158 Uiso 0.5 1 calc R U P A 2
H53D H 0.790852 0.136688 0.321101 0.158 Uiso 0.5 1 calc R U P A 2
C54A C 0.7640(7) 0.1406(14) 0.3888(6) 0.127(4) Uani 0.5 1 d D . P A 2
H54C H 0.759039 0.083466 0.402476 0.152 Uiso 0.5 1 calc R U P A 2
H54D H 0.789126 0.161238 0.407201 0.152 Uiso 0.5 1 calc R U P A 2
O4A O 0.6022(5) 0.0309(10) 0.3636(7) 0.175(6) Uani 0.5 1 d D . P D 2
C55A C 0.5989(7) -0.0587(11) 0.3665(7) 0.115(4) Uani 0.5 1 d D . P D 2
H55C H 0.597602 -0.083111 0.330715 0.138 Uiso 0.5 1 calc R U P D 2
H55D H 0.574650 -0.073345 0.379987 0.138 Uiso 0.5 1 calc R U P D 2
C56A C 0.6321(6) -0.0967(15) 0.4018(7) 0.140(5) Uani 0.5 1 d D . P D 2
H56C H 0.639712 -0.152584 0.388920 0.168 Uiso 0.5 1 calc R U P D 2
H56D H 0.627178 -0.101655 0.438740 0.168 Uiso 0.5 1 calc R U P D 2
C57A C 0.6612(6) -0.0268(11) 0.3948(9) 0.149(5) Uani 0.5 1 d D . P D 2
H57C H 0.677380 -0.015607 0.429173 0.178 Uiso 0.5 1 calc R U P D 2
H57D H 0.678344 -0.046557 0.369838 0.178 Uiso 0.5 1 calc R U P D 2
C58A C 0.6416(6) 0.0549(13) 0.3742(11) 0.181(5) Uani 0.5 1 d D . P D 2
H58C H 0.645605 0.100504 0.401094 0.217 Uiso 0.5 1 calc R U P D 2
H58D H 0.651089 0.074352 0.341757 0.217 Uiso 0.5 1 calc R U P D 2
O2A O 0.7482(4) 0.3947(8) 0.4448(7) 0.162(4) Uani 0.5 1 d D . P A 2
C47A C 0.7657(5) 0.4781(10) 0.4537(9) 0.146(5) Uani 0.5 1 d D . P A 2
H47C H 0.770978 0.503589 0.420171 0.175 Uiso 0.5 1 calc R U P A 2
H47D H 0.790044 0.474873 0.478642 0.175 Uiso 0.5 1 calc R U P A 2
C48A C 0.7355(4) 0.5287(11) 0.4770(9) 0.139(5) Uani 0.5 1 d D . P A 2
H48C H 0.728371 0.581340 0.456709 0.167 Uiso 0.5 1 calc R U P A 2
H48D H 0.744135 0.543126 0.514468 0.167 Uiso 0.5 1 calc R U P A 2
C49A C 0.7021(4) 0.4634(9) 0.4707(7) 0.119(3) Uani 0.5 1 d D . P A 2
H49C H 0.704698 0.419329 0.498565 0.143 Uiso 0.5 1 calc R U P A 2
H49D H 0.676199 0.489791 0.466518 0.143 Uiso 0.5 1 calc R U P A 2
C50A C 0.7142(5) 0.4330(12) 0.4184(7) 0.177(5) Uani 0.5 1 d D . P A 2
H50C H 0.695922 0.391657 0.399241 0.212 Uiso 0.5 1 calc R U P A 2
H50D H 0.719237 0.480198 0.394803 0.212 Uiso 0.5 1 calc R U P A 2
O5A O 0.4812(8) 0.7286(11) 0.1427(9) 0.140(3) Uani 0.5 1 d D . P C 2
C59A C 0.4596(7) 0.6670(13) 0.1094(7) 0.149(5) Uani 0.5 1 d D . P C 2
H59C H 0.431634 0.678441 0.106824 0.179 Uiso 0.5 1 calc R U P C 2
H59D H 0.464843 0.609065 0.123649 0.179 Uiso 0.5 1 calc R U P C 2
C60A C 0.4723(6) 0.6750(16) 0.0560(8) 0.144(5) Uani 0.5 1 d D . P C 2
H60C H 0.452244 0.704105 0.031106 0.173 Uiso 0.5 1 calc R U P C 2
H60D H 0.476861 0.618065 0.041713 0.173 Uiso 0.5 1 calc R U P C 2
C62A C 0.5018(7) 0.7805(11) 0.1103(7) 0.134(4) Uani 0.5 1 d D . P C 2
H62C H 0.526537 0.799634 0.130653 0.161 Uiso 0.5 1 calc R U P C 2
H62D H 0.486404 0.831259 0.097984 0.161 Uiso 0.5 1 calc R U P C 2
C61A C 0.5093(6) 0.7264(11) 0.0632(6) 0.132(4) Uani 0.5 1 d D . P C 2
H61C H 0.511770 0.761516 0.031864 0.158 Uiso 0.5 1 calc R U P C 2
H61D H 0.532349 0.689965 0.071872 0.158 Uiso 0.5 1 calc R U P C 2
O6A O 0.4284(4) 0.7327(17) 0.2455(6) 0.204(5) Uani 0.5 1 d D . P C 2
C63A C 0.4138(5) 0.6958(18) 0.2902(7) 0.162(4) Uani 0.5 1 d D . P C 2
H63C H 0.424382 0.724927 0.323416 0.194 Uiso 0.5 1 calc R U P C 2
H63D H 0.419843 0.634413 0.293470 0.194 Uiso 0.5 1 calc R U P C 2
C64A C 0.3712(4) 0.7106(15) 0.2764(8) 0.179(12) Uani 0.5 1 d D . P C 2
H64C H 0.359971 0.732020 0.307129 0.215 Uiso 0.5 1 calc R U P C 2
H64D H 0.357573 0.658025 0.263120 0.215 Uiso 0.5 1 calc R U P C 2
C65A C 0.3694(8) 0.7777(16) 0.2332(9) 0.140(5) Uani 0.5 1 d D . P C 2
H65C H 0.378470 0.834074 0.247023 0.168 Uiso 0.5 1 calc R U P C 2
H65D H 0.343433 0.782753 0.212276 0.168 Uiso 0.5 1 calc R U P C 2
C66A C 0.3981(6) 0.7345(19) 0.2025(6) 0.177(5) Uani 0.5 1 d D . P C 2
H66C H 0.389763 0.676929 0.190056 0.212 Uiso 0.5 1 calc R U P C 2
H66D H 0.404339 0.769286 0.172702 0.212 Uiso 0.5 1 calc R U P C 2
O8 O 0.4787(3) 0.8908(5) 0.2757(4) 0.105(2) Uani 0.5 1 d D U P C -1
C71 C 0.5120(3) 0.9404(8) 0.2933(5) 0.113(4) Uani 0.5 1 d D U P C -1
H71A H 0.534415 0.903604 0.305687 0.135 Uiso 0.5 1 calc R U P C -1
H71B H 0.507445 0.978880 0.322263 0.135 Uiso 0.5 1 calc R U P C -1
C72 C 0.5187(3) 0.9913(10) 0.2440(5) 0.113(3) Uani 0.5 1 d D U P C -1
H72A H 0.531955 1.045759 0.253953 0.135 Uiso 0.5 1 calc R U P C -1
H72B H 0.534146 0.958260 0.221707 0.135 Uiso 0.5 1 calc R U P C -1
C73 C 0.4777(4) 1.0062(9) 0.2156(5) 0.115(4) Uani 0.5 1 d D U P C -1
H73A H 0.469211 1.065142 0.221096 0.138 Uiso 0.5 1 calc R U P C -1
H73B H 0.476116 0.995664 0.177227 0.138 Uiso 0.5 1 calc R U P C -1
C74 C 0.4533(3) 0.9424(8) 0.2408(6) 0.113(4) Uani 0.5 1 d D U P C -1
H74A H 0.435097 0.972448 0.260501 0.136 Uiso 0.5 1 calc R U P C -1
H74B H 0.438228 0.906761 0.213295 0.136 Uiso 0.5 1 calc R U P C -1
O7 O 0.5028(4) 0.5601(5) 0.2693(4) 0.139(4) Uani 0.5 1 d D U P C -1
C67 C 0.4748(5) 0.4949(10) 0.2720(7) 0.130(4) Uani 0.5 1 d D U P C -1
H67A H 0.448404 0.518380 0.268490 0.156 Uiso 0.5 1 calc R U P C -1
H67B H 0.480313 0.462295 0.305341 0.156 Uiso 0.5 1 calc R U P C -1
C68 C 0.4807(3) 0.4405(8) 0.2241(5) 0.096(3) Uani 0.5 1 d D U P C -1
H68A H 0.470275 0.382444 0.226816 0.115 Uiso 0.5 1 calc R U P C -1
H68B H 0.468341 0.466845 0.190726 0.115 Uiso 0.5 1 calc R U P C -1
C69 C 0.5244(3) 0.4392(9) 0.2274(7) 0.117(4) Uani 0.5 1 d D U P C -1
H69A H 0.535547 0.385766 0.243444 0.141 Uiso 0.5 1 calc R U P C -1
H69B H 0.532448 0.446527 0.192184 0.141 Uiso 0.5 1 calc R U P C -1
C70 C 0.5359(4) 0.5144(10) 0.2625(9) 0.154(5) Uani 0.5 1 d D U P C -1
H70A H 0.549266 0.494798 0.297124 0.185 Uiso 0.5 1 calc R U P C -1
H70B H 0.553784 0.551275 0.246220 0.185 Uiso 0.5 1 calc R U P C -1


_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 Si1 2.6197(9) . ?
Zn1 N1 1.952(2) . ?
Zn1 N2 1.969(3) . ?
Zn1 C37 1.970(3) . ?
K1 O1 2.74(3) . ?
K1 O1 2.74(3) 7_656 ?
K1 O2 2.643(14) 7_656 ?
K1 O2 2.643(14) . ?
K1 O3 2.66(3) . ?
K1 O3 2.66(3) 7_656 ?
K1 O1A 2.70(3) . ?
K1 O1A 2.70(3) 7_656 ?
K1 O3A 2.74(3) 7_656 ?
K1 O3A 2.74(3) . ?
K1 O2A 2.676(14) . ?
K1 O2A 2.676(14) 7_656 ?
K2 O5 2.67(2) . ?
K2 O5 2.67(2) 2_655 ?
K2 O6 2.703(17) 2_655 ?
K2 O6 2.703(17) . ?
K2 C66 3.33(2) 2_655 ?
K2 O5A 2.73(2) 2_655 ?
K2 O5A 2.73(2) . ?
K2 O6A 2.501(15) 2_655 ?
K2 O6A 2.501(15) . ?
K2 C63A 3.367(17) 2_655 ?
K2 O8 2.809(8) . ?
K2 O7 2.650(9) . ?
Si1 N1 1.703(3) . ?
Si1 N2 1.704(2) . ?
Si1 C1 1.896(4) . ?
Si1 C7 1.887(3) . ?
F1 C42 1.352(6) . ?
F2 C40 1.359(5) . ?
F3 C38 1.366(5) . ?
O1 C43 1.435(10) . ?
O1 C46 1.431(9) . ?
O2 C47 1.446(9) . ?
O2 C50 1.404(10) . ?
O3 C51 1.425(10) . ?
O3 C54 1.435(10) . ?
O4 C55 1.415(10) . ?
O4 C58 1.404(10) . ?
O5 C59 1.432(10) . ?
O5 C62 1.433(10) . ?
O6 C63 1.426(10) . ?
O6 C66 1.427(10) . ?
N1 C13 1.404(4) . ?
N2 C25 1.405(4) . ?
C1 C2 1.395(6) . ?
C1 C6 1.399(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.364(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(5) . ?
C7 C12 1.390(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.350(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.421(5) . ?
C13 C18 1.413(5) . ?
C14 C15 1.389(5) . ?
C14 C19 1.500(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(5) . ?
C18 C23 1.516(6) . ?
C19 H19 1.0000 . ?
C19 C20 1.530(6) . ?
C19 C21 1.540(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.536(6) . ?
C23 H23 1.0000 . ?
C23 C24 1.538(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.419(5) . ?
C25 C30 1.411(6) . ?
C26 C27 1.400(6) . ?
C26 C31 1.497(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.353(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.364(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.409(6) . ?
C30 C34 1.517(6) . ?
C31 H31 1.0000 . ?
C31 C32 1.539(6) . ?
C31 C33 1.485(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.532(6) . ?
C34 C36 1.526(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.363(6) . ?
C37 C42 1.366(6) . ?
C38 C39 1.390(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.360(9) . ?
C40 C41 1.340(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.529(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.516(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.516(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.527(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.542(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.538(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.513(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.535(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.520(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.546(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.502(10) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.533(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.503(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.513(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.524(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.520(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.526(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.511(10) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O1A C43A 1.430(10) . ?
O1A C46A 1.433(9) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44A 1.526(10) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C45A 1.513(10) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.513(10) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
O3A C51A 1.430(10) . ?
O3A C54A 1.441(10) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.515(10) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.520(10) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.513(9) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
O4A C55A 1.417(10) . ?
O4A C58A 1.420(10) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C55A C56A 1.489(10) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C56A C57A 1.530(10) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C57A C58A 1.516(10) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
O2A C47A 1.451(9) . ?
O2A C50A 1.418(10) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C47A C48A 1.515(10) . ?
C47A C50A 2.03(2) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.549(9) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50A 1.540(10) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
O5A C59A 1.432(10) . ?
O5A C62A 1.433(10) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A C60A 1.504(10) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C61A 1.516(10) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C62A C61A 1.530(10) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
O6A C63A 1.442(10) . ?
O6A C66A 1.412(10) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C64A 1.503(10) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C64A C65A 1.524(10) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A C66A 1.525(10) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
O8 C71 1.420(8) . ?
O8 C74 1.421(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.542(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.532(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.525(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O7 C67 1.427(9) . ?
O7 C70 1.400(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.536(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.525(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.504(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 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
N1 Zn1 Si1 40.53(8) . . ?
N1 Zn1 N2 81.01(11) . . ?
N1 Zn1 C37 137.56(13) . . ?
N2 Zn1 Si1 40.56(7) . . ?
N2 Zn1 C37 140.66(13) . . ?
C37 Zn1 Si1 171.75(13) . . ?
O1 K1 O1 180.0 7_656 . ?
O1 K1 O3A 83.3(11) . 7_656 ?
O1 K1 O3A 96.7(11) 7_656 7_656 ?
O2 K1 O1 92.7(8) . 7_656 ?
O2 K1 O1 87.3(8) . . ?
O2 K1 O1 87.3(8) 7_656 7_656 ?
O2 K1 O1 92.7(8) 7_656 . ?
O2 K1 O2 180.0 7_656 . ?
O2 K1 O3 99.1(8) . . ?
O2 K1 O3 99.1(8) 7_656 7_656 ?
O2 K1 O3 80.9(8) . 7_656 ?
O2 K1 O3 80.9(8) 7_656 . ?
O2 K1 O1A 85.5(8) 7_656 7_656 ?
O2 K1 O1A 94.5(8) . 7_656 ?
O2 K1 O3A 84.8(8) . 7_656 ?
O2 K1 O3A 95.2(8) 7_656 7_656 ?
O2 K1 O2A 25.9(4) 7_656 7_656 ?
O2 K1 O2A 154.1(4) . 7_656 ?
O3 K1 O1 95.3(11) 7_656 7_656 ?
O3 K1 O1 84.7(11) 7_656 . ?
O3 K1 O1 95.3(11) . . ?
O3 K1 O1 84.7(11) . 7_656 ?
O3 K1 O3 180.0 . 7_656 ?
O3 K1 O1A 91.6(11) . 7_656 ?
O3 K1 O1A 88.4(11) 7_656 7_656 ?
O3 K1 O3A 4.2(18) 7_656 7_656 ?
O3 K1 O3A 175.8(18) . 7_656 ?
O3 K1 O2A 99.9(10) . 7_656 ?
O3 K1 O2A 80.1(10) 7_656 7_656 ?
O1A K1 O3A 90.4(10) 7_656 . ?
O1A K1 O3A 89.6(10) . . ?
O2A K1 O1A 77.7(7) 7_656 . ?
O2A K1 O1A 102.3(7) . . ?
O2A K1 O3A 75.9(9) . . ?
O2A K1 O3A 104.1(9) 7_656 . ?
O2A K1 O2A 180.0 7_656 . ?
O5 K2 O5 179.3(7) . 2_655 ?
O5 K2 O6 98.1(7) 2_655 2_655 ?
O5 K2 O6 98.1(7) . . ?
O5 K2 O6 81.9(7) . 2_655 ?
O5 K2 O6 81.9(7) 2_655 . ?
O5 K2 C66 78.4(6) 2_655 2_655 ?
O5 K2 C66 101.4(7) . 2_655 ?
O5 K2 O5A 4.1(11) 2_655 2_655 ?
O5 K2 O5A 176.0(11) . 2_655 ?
O5 K2 C63A 106.1(7) 2_655 2_655 ?
O5 K2 C63A 73.8(7) . 2_655 ?
O5 K2 O8 77.4(4) 2_655 . ?
O5 K2 O8 103.3(4) . . ?
O6 K2 O6 178.0(11) . 2_655 ?
O6 K2 C66 24.7(3) 2_655 2_655 ?
O6 K2 C66 154.0(6) . 2_655 ?
O6 K2 O5A 94.2(7) 2_655 2_655 ?
O6 K2 O5A 85.9(7) . 2_655 ?
O6 K2 C63A 167.8(5) . 2_655 ?
O6 K2 C63A 10.8(6) 2_655 2_655 ?
O6 K2 O8 71.5(6) . . ?
O6 K2 O8 110.5(6) 2_655 . ?
C66 K2 C63A 28.7(5) 2_655 2_655 ?
O5A K2 O5A 178.1(7) 2_655 . ?
O5A K2 C63A 77.8(6) . 2_655 ?
O5A K2 C63A 102.4(6) 2_655 2_655 ?
O6A K2 O5A 97.9(6) 2_655 . ?
O6A K2 O5A 82.0(6) . . ?
O6A K2 O6A 174.9(12) 2_655 . ?
O6A K2 C63A 22.9(3) 2_655 2_655 ?
O6A K2 C63A 159.0(4) . 2_655 ?
O8 K2 C66 119.6(4) . 2_655 ?
O8 K2 C63A 118.8(5) . 2_655 ?
O7 K2 O5 100.3(4) . . ?
O7 K2 O5 79.0(4) . 2_655 ?
O7 K2 O6 87.8(6) . . ?
O7 K2 O6 90.2(6) . 2_655 ?
O7 K2 C66 72.1(5) . 2_655 ?
O7 K2 O5A 80.4(4) . 2_655 ?
O7 K2 C63A 84.8(6) . 2_655 ?
O7 K2 O8 150.4(4) . . ?
N1 Si1 Zn1 48.15(8) . . ?
N1 Si1 N2 96.76(13) . . ?
N1 Si1 C1 113.62(15) . . ?
N1 Si1 C7 115.79(15) . . ?
N2 Si1 Zn1 48.72(9) . . ?
N2 Si1 C1 113.99(15) . . ?
N2 Si1 C7 114.46(14) . . ?
C1 Si1 Zn1 124.81(13) . . ?
C7 Si1 Zn1 132.36(11) . . ?
C7 Si1 C1 102.84(16) . . ?
C43 O1 K1 140(2) . . ?
C46 O1 K1 112.9(16) . . ?
C46 O1 C43 105(2) . . ?
C47 O2 K1 121.4(11) . . ?
C50 O2 K1 104.1(10) . . ?
C50 O2 C47 114.3(15) . . ?
C51 O3 K1 133.2(19) . . ?
C51 O3 C54 96(2) . . ?
C54 O3 K1 130.3(15) . . ?
C58 O4 C55 106.3(16) . . ?
C59 O5 K2 117.8(13) . . ?
C59 O5 C62 119.1(19) . . ?
C62 O5 K2 123.0(13) . . ?
C63 O6 K2 151.5(15) . . ?
C63 O6 C66 104.8(12) . . ?
C66 O6 K2 103.1(12) . . ?
Si1 N1 Zn1 91.32(11) . . ?
C13 N1 Zn1 132.1(2) . . ?
C13 N1 Si1 136.5(2) . . ?
Si1 N2 Zn1 90.71(12) . . ?
C25 N2 Zn1 129.6(2) . . ?
C25 N2 Si1 132.7(2) . . ?
C2 C1 Si1 122.1(3) . . ?
C2 C1 C6 116.4(4) . . ?
C6 C1 Si1 121.3(3) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.4(4) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 121.4(5) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 Si1 121.5(3) . . ?
C8 C7 C12 117.4(4) . . ?
C12 C7 Si1 121.2(3) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.5(5) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 121.3(4) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
N1 C13 C14 121.6(3) . . ?
N1 C13 C18 120.0(3) . . ?
C18 C13 C14 118.3(3) . . ?
C13 C14 C19 120.5(3) . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 C19 120.0(3) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.4(4) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.9(4) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C23 121.3(3) . . ?
C17 C18 C13 119.9(4) . . ?
C17 C18 C23 118.6(4) . . ?
C14 C19 H19 107.7 . . ?
C14 C19 C20 113.3(3) . . ?
C14 C19 C21 110.2(4) . . ?
C20 C19 H19 107.7 . . ?
C20 C19 C21 110.2(4) . . ?
C21 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
C18 C23 C22 114.0(4) . . ?
C18 C23 H23 107.2 . . ?
C18 C23 C24 110.3(4) . . ?
C22 C23 H23 107.2 . . ?
C22 C23 C24 110.5(4) . . ?
C24 C23 H23 107.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 121.2(3) . . ?
N2 C25 C30 121.1(3) . . ?
C30 C25 C26 117.8(3) . . ?
C25 C26 C31 118.9(3) . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 C31 121.4(4) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.8(5) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.5(5) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 C34 121.3(3) . . ?
C29 C30 C25 119.5(4) . . ?
C29 C30 C34 119.1(4) . . ?
C26 C31 H31 107.1 . . ?
C26 C31 C32 114.0(5) . . ?
C32 C31 H31 107.1 . . ?
C33 C31 C26 111.2(4) . . ?
C33 C31 H31 107.1 . . ?
C33 C31 C32 110.1(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 106.7 . . ?
C30 C34 C35 114.6(4) . . ?
C30 C34 C36 111.1(4) . . ?
C35 C34 H34 106.7 . . ?
C36 C34 H34 106.7 . . ?
C36 C34 C35 110.6(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Zn1 119.0(3) . . ?
C38 C37 C42 112.9(4) . . ?
C42 C37 Zn1 128.0(3) . . ?
F3 C38 C39 116.0(4) . . ?
C37 C38 F3 118.2(3) . . ?
C37 C38 C39 125.9(5) . . ?
C38 C39 H39 122.0 . . ?
C40 C39 C38 116.0(5) . . ?
C40 C39 H39 122.0 . . ?
F2 C40 C39 118.3(6) . . ?
C41 C40 F2 118.6(6) . . ?
C41 C40 C39 123.1(4) . . ?
C40 C41 H41 121.6 . . ?
C40 C41 C42 116.7(5) . . ?
C42 C41 H41 121.6 . . ?
F1 C42 C37 118.7(4) . . ?
F1 C42 C41 116.0(5) . . ?
C37 C42 C41 125.3(5) . . ?
O1 C43 H43A 112.3 . . ?
O1 C43 H43B 112.3 . . ?
O1 C43 C44 98(2) . . ?
H43A C43 H43B 109.9 . . ?
C44 C43 H43A 112.3 . . ?
C44 C43 H43B 112.3 . . ?
C43 C44 H44A 113.6 . . ?
C43 C44 H44B 113.6 . . ?
H44A C44 H44B 110.8 . . ?
C45 C44 C43 90(2) . . ?
C45 C44 H44A 113.6 . . ?
C45 C44 H44B 113.6 . . ?
C44 C45 H45A 112.7 . . ?
C44 C45 H45B 112.7 . . ?
H45A C45 H45B 110.2 . . ?
C46 C45 C44 95(3) . . ?
C46 C45 H45A 112.7 . . ?
C46 C45 H45B 112.7 . . ?
O1 C46 C45 103(3) . . ?
O1 C46 H46A 111.1 . . ?
O1 C46 H46B 111.1 . . ?
C45 C46 H46A 111.1 . . ?
C45 C46 H46B 111.1 . . ?
H46A C46 H46B 109.1 . . ?
O2 C47 H47A 111.2 . . ?
O2 C47 H47B 111.2 . . ?
O2 C47 C48 102.8(13) . . ?
H47A C47 H47B 109.1 . . ?
C48 C47 H47A 111.2 . . ?
C48 C47 H47B 111.2 . . ?
C47 C48 H48A 111.3 . . ?
C47 C48 H48B 111.3 . . ?
C47 C48 C49 102.2(13) . . ?
H48A C48 H48B 109.2 . . ?
C49 C48 H48A 111.3 . . ?
C49 C48 H48B 111.3 . . ?
C48 C49 H49A 110.7 . . ?
C48 C49 H49B 110.7 . . ?
H49A C49 H49B 108.8 . . ?
C50 C49 C48 105.3(13) . . ?
C50 C49 H49A 110.7 . . ?
C50 C49 H49B 110.7 . . ?
O2 C50 C49 95.3(13) . . ?
O2 C50 H50A 112.7 . . ?
O2 C50 H50B 112.7 . . ?
C49 C50 H50A 112.7 . . ?
C49 C50 H50B 112.7 . . ?
H50A C50 H50B 110.2 . . ?
O3 C51 H51A 110.7 . . ?
O3 C51 H51B 110.7 . . ?
O3 C51 C52 105(2) . . ?
H51A C51 H51B 108.8 . . ?
C52 C51 H51A 110.7 . . ?
C52 C51 H51B 110.7 . . ?
C51 C52 H52A 111.3 . . ?
C51 C52 H52B 111.3 . . ?
C51 C52 C53 102(2) . . ?
H52A C52 H52B 109.2 . . ?
C53 C52 H52A 111.3 . . ?
C53 C52 H52B 111.3 . . ?
C52 C53 H53A 111.9 . . ?
C52 C53 H53B 111.9 . . ?
H53A C53 H53B 109.6 . . ?
C54 C53 C52 99.3(19) . . ?
C54 C53 H53A 111.9 . . ?
C54 C53 H53B 111.9 . . ?
O3 C54 C53 101(2) . . ?
O3 C54 H54A 111.5 . . ?
O3 C54 H54B 111.5 . . ?
C53 C54 H54A 111.5 . . ?
C53 C54 H54B 111.5 . . ?
H54A C54 H54B 109.4 . . ?
O4 C55 H55A 110.3 . . ?
O4 C55 H55B 110.3 . . ?
O4 C55 C56 106.9(16) . . ?
H55A C55 H55B 108.6 . . ?
C56 C55 H55A 110.3 . . ?
C56 C55 H55B 110.3 . . ?
C55 C56 H56A 110.8 . . ?
C55 C56 H56B 110.8 . . ?
H56A C56 H56B 108.9 . . ?
C57 C56 C55 104.7(18) . . ?
C57 C56 H56A 110.8 . . ?
C57 C56 H56B 110.8 . . ?
C56 C57 H57A 112.5 . . ?
C56 C57 H57B 112.5 . . ?
C56 C57 C58 96.4(17) . . ?
H57A C57 H57B 110.0 . . ?
C58 C57 H57A 112.5 . . ?
C58 C57 H57B 112.5 . . ?
O4 C58 C57 111.0(17) . . ?
O4 C58 H58A 109.4 . . ?
O4 C58 H58B 109.4 . . ?
C57 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
O5 C59 H59A 112.2 . . ?
O5 C59 H59B 112.2 . . ?
O5 C59 C60 97.9(17) . . ?
H59A C59 H59B 109.8 . . ?
C60 C59 H59A 112.2 . . ?
C60 C59 H59B 112.2 . . ?
C59 C60 H60A 108.7 . . ?
C59 C60 H60B 108.7 . . ?
C59 C60 C61 114.0(17) . . ?
H60A C60 H60B 107.6 . . ?
C61 C60 H60A 108.7 . . ?
C61 C60 H60B 108.7 . . ?
C60 C61 H61A 111.2 . . ?
C60 C61 H61B 111.2 . . ?
C60 C61 C62 102.8(15) . . ?
H61A C61 H61B 109.1 . . ?
C62 C61 H61A 111.2 . . ?
C62 C61 H61B 111.2 . . ?
O5 C62 C61 104.2(16) . . ?
O5 C62 H62A 110.9 . . ?
O5 C62 H62B 110.9 . . ?
C61 C62 H62A 110.9 . . ?
C61 C62 H62B 110.9 . . ?
H62A C62 H62B 108.9 . . ?
O6 C63 H63A 110.9 . . ?
O6 C63 H63B 110.9 . . ?
O6 C63 C64 104.2(15) . . ?
H63A C63 H63B 108.9 . . ?
C64 C63 H63A 110.9 . . ?
C64 C63 H63B 110.9 . . ?
C63 C64 H64A 110.9 . . ?
C63 C64 H64B 110.9 . . ?
C63 C64 C65 104.4(16) . . ?
H64A C64 H64B 108.9 . . ?
C65 C64 H64A 110.9 . . ?
C65 C64 H64B 110.9 . . ?
C64 C65 H65A 111.2 . . ?
C64 C65 H65B 111.2 . . ?
H65A C65 H65B 109.1 . . ?
C66 C65 C64 103.0(16) . . ?
C66 C65 H65A 111.2 . . ?
C66 C65 H65B 111.2 . . ?
O6 C66 C65 102.6(16) . . ?
O6 C66 H66A 111.3 . . ?
O6 C66 H66B 111.3 . . ?
C65 C66 H66A 111.3 . . ?
C65 C66 H66B 111.3 . . ?
H66A C66 H66B 109.2 . . ?
C43A O1A K1 116.4(18) . . ?
C43A O1A C46A 107(2) . . ?
C46A O1A K1 132.0(16) . . ?
O1A C43A H43C 109.2 . . ?
O1A C43A H43D 109.2 . . ?
O1A C43A C44A 112(2) . . ?
H43C C43A H43D 107.9 . . ?
C44A C43A H43C 109.2 . . ?
C44A C43A H43D 109.2 . . ?
C43A C44A H44C 111.2 . . ?
C43A C44A H44D 111.2 . . ?
H44C C44A H44D 109.1 . . ?
C45A C44A C43A 103(2) . . ?
C45A C44A H44C 111.2 . . ?
C45A C44A H44D 111.2 . . ?
C44A C45A H45C 110.3 . . ?
C44A C45A H45D 110.3 . . ?
H45C C45A H45D 108.5 . . ?
C46A C45A C44A 107(3) . . ?
C46A C45A H45C 110.3 . . ?
C46A C45A H45D 110.3 . . ?
O1A C46A C45A 109(3) . . ?
O1A C46A H46C 109.8 . . ?
O1A C46A H46D 109.8 . . ?
C45A C46A H46C 109.8 . . ?
C45A C46A H46D 109.8 . . ?
H46C C46A H46D 108.3 . . ?
C51A O3A K1 133(2) . . ?
C51A O3A C54A 115(2) . . ?
C54A O3A K1 105.6(14) . . ?
O3A C51A H51C 111.9 . . ?
O3A C51A H51D 111.9 . . ?
O3A C51A C52A 99(2) . . ?
H51C C51A H51D 109.6 . . ?
C52A C51A H51C 111.9 . . ?
C52A C51A H51D 111.9 . . ?
C51A C52A H52C 109.9 . . ?
C51A C52A H52D 109.9 . . ?
C51A C52A C53A 109(2) . . ?
H52C C52A H52D 108.3 . . ?
C53A C52A H52C 109.9 . . ?
C53A C52A H52D 109.9 . . ?
C52A C53A H53C 111.7 . . ?
C52A C53A H53D 111.7 . . ?
H53C C53A H53D 109.5 . . ?
C54A C53A C52A 100.3(17) . . ?
C54A C53A H53C 111.7 . . ?
C54A C53A H53D 111.7 . . ?
O3A C54A C53A 106(2) . . ?
O3A C54A H54C 110.5 . . ?
O3A C54A H54D 110.5 . . ?
C53A C54A H54C 110.5 . . ?
C53A C54A H54D 110.5 . . ?
H54C C54A H54D 108.7 . . ?
C55A O4A C58A 109.8(17) . . ?
O4A C55A H55C 109.3 . . ?
O4A C55A H55D 109.3 . . ?
O4A C55A C56A 111.6(17) . . ?
H55C C55A H55D 108.0 . . ?
C56A C55A H55C 109.3 . . ?
C56A C55A H55D 109.3 . . ?
C55A C56A H56C 112.4 . . ?
C55A C56A H56D 112.4 . . ?
C55A C56A C57A 96.7(17) . . ?
H56C C56A H56D 110.0 . . ?
C57A C56A H56C 112.4 . . ?
C57A C56A H56D 112.4 . . ?
C56A C57A H57C 109.2 . . ?
C56A C57A H57D 109.2 . . ?
H57C C57A H57D 107.9 . . ?
C58A C57A C56A 111.8(18) . . ?
C58A C57A H57C 109.2 . . ?
C58A C57A H57D 109.2 . . ?
O4A C58A C57A 102.8(17) . . ?
O4A C58A H58C 111.2 . . ?
O4A C58A H58D 111.2 . . ?
C57A C58A H58C 111.2 . . ?
C57A C58A H58D 111.2 . . ?
H58C C58A H58D 109.1 . . ?
C47A O2A K1 135.2(13) . . ?
C50A O2A K1 124.5(11) . . ?
C50A O2A C47A 89.9(13) . . ?
O2A C47A H47C 111.1 . . ?
O2A C47A H47D 111.1 . . ?
O2A C47A C48A 103.5(15) . . ?
O2A C47A C50A 44.4(7) . . ?
H47C C47A H47D 109.0 . . ?
C48A C47A H47C 111.1 . . ?
C48A C47A H47D 111.1 . . ?
C48A C47A C50A 74.4(11) . . ?
C50A C47A H47C 91.4 . . ?
C50A C47A H47D 154.0 . . ?
C47A C48A H48C 111.8 . . ?
C47A C48A H48D 111.8 . . ?
C47A C48A C49A 99.9(13) . . ?
H48C C48A H48D 109.5 . . ?
C49A C48A H48C 111.8 . . ?
C49A C48A H48D 111.8 . . ?
C48A C49A H49C 113.7 . . ?
C48A C49A H49D 113.7 . . ?
H49C C49A H49D 110.9 . . ?
C50A C49A C48A 89.7(13) . . ?
C50A C49A H49C 113.7 . . ?
C50A C49A H49D 113.7 . . ?
O2A C50A C47A 45.7(7) . . ?
O2A C50A C49A 92.1(10) . . ?
O2A C50A H50C 113.3 . . ?
O2A C50A H50D 113.3 . . ?
C47A C50A H50C 156.9 . . ?
C47A C50A H50D 77.3 . . ?
C49A C50A C47A 81.0(10) . . ?
C49A C50A H50C 113.3 . . ?
C49A C50A H50D 113.3 . . ?
H50C C50A H50D 110.6 . . ?
C59A O5A K2 128.1(13) . . ?
C59A O5A C62A 107.9(19) . . ?
C62A O5A K2 121.6(14) . . ?
O5A C59A H59C 110.4 . . ?
O5A C59A H59D 110.4 . . ?
O5A C59A C60A 106.5(18) . . ?
H59C C59A H59D 108.6 . . ?
C60A C59A H59C 110.4 . . ?
C60A C59A H59D 110.4 . . ?
C59A C60A H60C 110.3 . . ?
C59A C60A H60D 110.3 . . ?
C59A C60A C61A 107.2(16) . . ?
H60C C60A H60D 108.5 . . ?
C61A C60A H60C 110.3 . . ?
C61A C60A H60D 110.3 . . ?
O5A C62A H62C 110.2 . . ?
O5A C62A H62D 110.2 . . ?
O5A C62A C61A 107.3(16) . . ?
H62C C62A H62D 108.5 . . ?
C61A C62A H62C 110.2 . . ?
C61A C62A H62D 110.2 . . ?
C60A C61A C62A 98.7(16) . . ?
C60A C61A H61C 112.0 . . ?
C60A C61A H61D 112.0 . . ?
C62A C61A H61C 112.0 . . ?
C62A C61A H61D 112.0 . . ?
H61C C61A H61D 109.7 . . ?
C63A O6A K2 114.6(11) . . ?
C66A O6A K2 132.2(12) . . ?
C66A O6A C63A 108.2(12) . . ?
O6A C63A H63C 111.4 . . ?
O6A C63A H63D 111.4 . . ?
O6A C63A C64A 102.0(10) . . ?
H63C C63A H63D 109.2 . . ?
C64A C63A H63C 111.4 . . ?
C64A C63A H63D 111.4 . . ?
C63A C64A H64C 111.3 . . ?
C63A C64A H64D 111.3 . . ?
C63A C64A C65A 102.1(14) . . ?
H64C C64A H64D 109.2 . . ?
C65A C64A H64C 111.3 . . ?
C65A C64A H64D 111.3 . . ?
C64A C65A H65C 112.5 . . ?
C64A C65A H65D 112.5 . . ?
C64A C65A C66A 96.1(15) . . ?
H65C C65A H65D 110.1 . . ?
C66A C65A H65C 112.5 . . ?
C66A C65A H65D 112.5 . . ?
O6A C66A C65A 94.9(16) . . ?
O6A C66A H66C 112.8 . . ?
O6A C66A H66D 112.8 . . ?
C65A C66A H66C 112.8 . . ?
C65A C66A H66D 112.8 . . ?
H66C C66A H66D 110.2 . . ?
C71 O8 K2 110.4(8) . . ?
C71 O8 C74 107.2(8) . . ?
C74 O8 K2 123.0(8) . . ?
O8 C71 H71A 110.9 . . ?
O8 C71 H71B 110.9 . . ?
O8 C71 C72 104.1(9) . . ?
H71A C71 H71B 108.9 . . ?
C72 C71 H71A 110.9 . . ?
C72 C71 H71B 110.9 . . ?
C71 C72 H72A 111.2 . . ?
C71 C72 H72B 111.2 . . ?
H72A C72 H72B 109.1 . . ?
C73 C72 C71 102.9(8) . . ?
C73 C72 H72A 111.2 . . ?
C73 C72 H72B 111.2 . . ?
C72 C73 H73A 110.9 . . ?
C72 C73 H73B 110.9 . . ?
H73A C73 H73B 108.9 . . ?
C74 C73 C72 104.1(8) . . ?
C74 C73 H73A 110.9 . . ?
C74 C73 H73B 110.9 . . ?
O8 C74 C73 107.6(8) . . ?
O8 C74 H74A 110.2 . . ?
O8 C74 H74B 110.2 . . ?
C73 C74 H74A 110.2 . . ?
C73 C74 H74B 110.2 . . ?
H74A C74 H74B 108.5 . . ?
C67 O7 K2 135.2(10) . . ?
C70 O7 K2 119.3(11) . . ?
C70 O7 C67 103.1(11) . . ?
O7 C67 H67A 111.6 . . ?
O7 C67 H67B 111.6 . . ?
O7 C67 C68 100.8(9) . . ?
H67A C67 H67B 109.4 . . ?
C68 C67 H67A 111.6 . . ?
C68 C67 H67B 111.6 . . ?
C67 C68 H68A 111.3 . . ?
C67 C68 H68B 111.3 . . ?
H68A C68 H68B 109.2 . . ?
C69 C68 C67 102.4(11) . . ?
C69 C68 H68A 111.3 . . ?
C69 C68 H68B 111.3 . . ?
C68 C69 H69A 111.4 . . ?
C68 C69 H69B 111.4 . . ?
H69A C69 H69B 109.3 . . ?
C70 C69 C68 101.6(11) . . ?
C70 C69 H69A 111.4 . . ?
C70 C69 H69B 111.4 . . ?
O7 C70 C69 108.9(11) . . ?
O7 C70 H70A 109.9 . . ?
O7 C70 H70B 109.9 . . ?
C69 C70 H70A 109.9 . . ?
C69 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?

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
Zn1 Si1 N1 C13 -176.0(4) . . . . ?
Zn1 Si1 N2 C25 -151.7(4) . . . . ?
Zn1 Si1 C1 C2 -17.9(4) . . . . ?
Zn1 Si1 C1 C6 157.4(3) . . . . ?
Zn1 Si1 C7 C8 -83.6(3) . . . . ?
Zn1 Si1 C7 C12 97.2(4) . . . . ?
Zn1 N1 C13 C14 -90.6(4) . . . . ?
Zn1 N1 C13 C18 86.0(4) . . . . ?
Zn1 N2 C25 C26 119.5(3) . . . . ?
Zn1 N2 C25 C30 -58.4(4) . . . . ?
Zn1 C37 C38 F3 3.6(5) . . . . ?
Zn1 C37 C38 C39 -176.5(4) . . . . ?
Zn1 C37 C42 F1 -5.6(6) . . . . ?
Zn1 C37 C42 C41 175.5(4) . . . . ?
K1 O1 C43 C44 159(3) . . . . ?
K1 O1 C46 C45 166(2) . . . . ?
K1 O2 C47 C48 151.8(14) . . . . ?
K1 O2 C50 C49 -177.3(13) . . . . ?
K1 O3 C51 C52 126(3) . . . . ?
K1 O3 C54 C53 -117(3) . . . . ?
K1 O1A C43A C44A 171(2) . . . . ?
K1 O1A C46A C45A -169(3) . . . . ?
K1 O3A C51A C52A 132(3) . . . . ?
K1 O3A C54A C53A -159.4(18) . . . . ?
K1 O2A C47A C48A -93.1(19) . . . . ?
K1 O2A C47A C50A -143.3(19) . . . . ?
K1 O2A C50A C47A 149.3(18) . . . . ?
K1 O2A C50A C49A 74.0(14) . . . . ?
K2 O5 C59 C60 -167.8(15) . . . . ?
K2 O5 C62 C61 170.4(15) . . . . ?
K2 O6 C63 C64 127(3) . . . . ?
K2 O6 C66 C65 -126.8(15) . . . . ?
K2 O5A C59A C60A -154.5(17) . . . . ?
K2 O5A C62A C61A 135.9(16) . . . . ?
K2 O6A C63A C64A 179.3(17) . . . . ?
K2 O6A C66A C65A -156(2) . . . . ?
K2 O8 C71 C72 98.0(10) . . . . ?
K2 O8 C74 C73 -101.6(11) . . . . ?
K2 O7 C67 C68 113.1(12) . . . . ?
K2 O7 C70 C69 -127.6(14) . . . . ?
Si1 N1 C13 C14 84.1(4) . . . . ?
Si1 N1 C13 C18 -99.4(4) . . . . ?
Si1 N2 C25 C26 -98.6(4) . . . . ?
Si1 N2 C25 C30 83.5(4) . . . . ?
Si1 C1 C2 C3 176.0(4) . . . . ?
Si1 C1 C6 C5 -174.7(5) . . . . ?
Si1 C7 C8 C9 -179.2(4) . . . . ?
Si1 C7 C12 C11 178.7(4) . . . . ?
F2 C40 C41 C42 -179.0(4) . . . . ?
F3 C38 C39 C40 -178.7(4) . . . . ?
O1 C43 C44 C45 63(2) . . . . ?
O2 C47 C48 C49 5(2) . . . . ?
O3 C51 C52 C53 22(3) . . . . ?
O4 C55 C56 C57 -26(2) . . . . ?
O5 C59 C60 C61 -12(3) . . . . ?
O6 C63 C64 C65 17(3) . . . . ?
N1 Si1 N2 Zn1 3.48(13) . . . . ?
N1 Si1 N2 C25 -148.2(3) . . . . ?
N1 Si1 C1 C2 -72.3(4) . . . . ?
N1 Si1 C1 C6 103.1(4) . . . . ?
N1 Si1 C7 C8 -27.8(4) . . . . ?
N1 Si1 C7 C12 153.0(3) . . . . ?
N1 C13 C14 C15 176.9(3) . . . . ?
N1 C13 C14 C19 0.5(5) . . . . ?
N1 C13 C18 C17 -176.4(3) . . . . ?
N1 C13 C18 C23 -0.7(5) . . . . ?
N2 Si1 N1 Zn1 -3.52(13) . . . . ?
N2 Si1 N1 C13 -179.5(3) . . . . ?
N2 Si1 C1 C2 37.3(4) . . . . ?
N2 Si1 C1 C6 -147.3(3) . . . . ?
N2 Si1 C7 C8 -139.1(3) . . . . ?
N2 Si1 C7 C12 41.7(4) . . . . ?
N2 C25 C26 C27 -177.5(3) . . . . ?
N2 C25 C26 C31 0.6(5) . . . . ?
N2 C25 C30 C29 177.8(3) . . . . ?
N2 C25 C30 C34 0.3(5) . . . . ?
C1 Si1 N1 Zn1 116.40(15) . . . . ?
C1 Si1 N1 C13 -59.6(4) . . . . ?
C1 Si1 N2 Zn1 -116.14(15) . . . . ?
C1 Si1 N2 C25 92.2(3) . . . . ?
C1 Si1 C7 C8 96.7(3) . . . . ?
C1 Si1 C7 C12 -82.5(4) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C2 C1 C6 C5 0.8(7) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C3 C4 C5 C6 1.8(11) . . . . ?
C4 C5 C6 C1 -2.0(10) . . . . ?
C6 C1 C2 C3 0.5(6) . . . . ?
C7 Si1 N1 Zn1 -124.87(14) . . . . ?
C7 Si1 N1 C13 59.1(4) . . . . ?
C7 Si1 N2 Zn1 125.85(15) . . . . ?
C7 Si1 N2 C25 -25.8(4) . . . . ?
C7 Si1 C1 C2 161.8(3) . . . . ?
C7 Si1 C1 C6 -22.9(4) . . . . ?
C7 C8 C9 C10 0.2(9) . . . . ?
C8 C7 C12 C11 -0.6(7) . . . . ?
C8 C9 C10 C11 0.0(9) . . . . ?
C9 C10 C11 C12 -0.5(9) . . . . ?
C10 C11 C12 C7 0.8(9) . . . . ?
C12 C7 C8 C9 0.1(7) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C13 C14 C19 C20 -133.1(4) . . . . ?
C13 C14 C19 C21 103.0(4) . . . . ?
C13 C18 C23 C22 139.9(4) . . . . ?
C13 C18 C23 C24 -95.0(4) . . . . ?
C14 C13 C18 C17 0.2(5) . . . . ?
C14 C13 C18 C23 176.0(3) . . . . ?
C14 C15 C16 C17 0.7(6) . . . . ?
C15 C14 C19 C20 50.5(5) . . . . ?
C15 C14 C19 C21 -73.4(4) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C17 C18 C13 -0.3(6) . . . . ?
C16 C17 C18 C23 -176.2(4) . . . . ?
C17 C18 C23 C22 -44.2(6) . . . . ?
C17 C18 C23 C24 80.8(5) . . . . ?
C18 C13 C14 C15 0.3(5) . . . . ?
C18 C13 C14 C19 -176.1(3) . . . . ?
C19 C14 C15 C16 175.6(4) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C25 C26 C31 C32 153.1(4) . . . . ?
C25 C26 C31 C33 -81.7(5) . . . . ?
C25 C30 C34 C35 -127.1(4) . . . . ?
C25 C30 C34 C36 106.7(4) . . . . ?
C26 C25 C30 C29 -0.2(5) . . . . ?
C26 C25 C30 C34 -177.7(3) . . . . ?
C26 C27 C28 C29 0.6(8) . . . . ?
C27 C26 C31 C32 -28.7(6) . . . . ?
C27 C26 C31 C33 96.4(5) . . . . ?
C27 C28 C29 C30 -0.3(8) . . . . ?
C28 C29 C30 C25 0.1(7) . . . . ?
C28 C29 C30 C34 177.7(4) . . . . ?
C29 C30 C34 C35 55.4(5) . . . . ?
C29 C30 C34 C36 -70.8(5) . . . . ?
C30 C25 C26 C27 0.4(5) . . . . ?
C30 C25 C26 C31 178.6(4) . . . . ?
C31 C26 C27 C28 -178.8(4) . . . . ?
C37 C38 C39 C40 1.4(7) . . . . ?
C38 C37 C42 F1 178.4(4) . . . . ?
C38 C37 C42 C41 -0.6(7) . . . . ?
C38 C39 C40 F2 178.5(4) . . . . ?
C38 C39 C40 C41 -2.4(8) . . . . ?
C39 C40 C41 C42 1.9(8) . . . . ?
C40 C41 C42 F1 -179.3(5) . . . . ?
C40 C41 C42 C37 -0.3(8) . . . . ?
C42 C37 C38 F3 -179.9(4) . . . . ?
C42 C37 C38 C39 0.0(6) . . . . ?
C43 O1 C46 C45 -2(3) . . . . ?
C43 C44 C45 C46 -62(3) . . . . ?
C44 C45 C46 O1 41(3) . . . . ?
C46 O1 C43 C44 -39(3) . . . . ?
C47 O2 C50 C49 -43(2) . . . . ?
C47 C48 C49 C50 -30(2) . . . . ?
C48 C49 C50 O2 42(2) . . . . ?
C50 O2 C47 C48 26(3) . . . . ?
C51 O3 C54 C53 59(3) . . . . ?
C51 C52 C53 C54 14(3) . . . . ?
C52 C53 C54 O3 -45(3) . . . . ?
C54 O3 C51 C52 -50(3) . . . . ?
C55 O4 C58 C57 22(3) . . . . ?
C55 C56 C57 C58 35.0(19) . . . . ?
C56 C57 C58 O4 -37(2) . . . . ?
C58 O4 C55 C56 2(3) . . . . ?
C59 O5 C62 C61 -12(3) . . . . ?
C59 C60 C61 C62 6(3) . . . . ?
C60 C61 C62 O5 3(2) . . . . ?
C62 O5 C59 C60 15(3) . . . . ?
C63 O6 C66 C65 47(2) . . . . ?
C63 C64 C65 C66 10(3) . . . . ?
C64 C65 C66 O6 -34(2) . . . . ?
C66 O6 C63 C64 -40(3) . . . . ?
O1A C43A C44A C45A -4(4) . . . . ?
C43A O1A C46A C45A -15(4) . . . . ?
C43A C44A C45A C46A -5(4) . . . . ?
C44A C45A C46A O1A 12(4) . . . . ?
C46A O1A C43A C44A 12(3) . . . . ?
O3A C51A C52A C53A 30(3) . . . . ?
C51A O3A C54A C53A -4(4) . . . . ?
C51A C52A C53A C54A -32(3) . . . . ?
C52A C53A C54A O3A 21(3) . . . . ?
C54A O3A C51A C52A -16(4) . . . . ?
O4A C55A C56A C57A -27(2) . . . . ?
C55A O4A C58A C57A -11(3) . . . . ?
C55A C56A C57A C58A 19(3) . . . . ?
C56A C57A C58A O4A -6(3) . . . . ?
C58A O4A C55A C56A 26(3) . . . . ?
O2A C47A C48A C49A -7(2) . . . . ?
C47A O2A C50A C49A -75.3(14) . . . . ?
C47A C48A C49A C50A -35.4(17) . . . . ?
C48A C49A C50A O2A 70.1(14) . . . . ?
C48A C49A C50A C47A 25.6(12) . . . . ?
C50A O2A C47A C48A 50.2(19) . . . . ?
C50A C47A C48A C49A 27.2(13) . . . . ?
O5A C59A C60A C61A 15(3) . . . . ?
O5A C62A C61A C60A 35(2) . . . . ?
C59A O5A C62A C61A -28(3) . . . . ?
C59A C60A C61A C62A -29(2) . . . . ?
C62A O5A C59A C60A 8(3) . . . . ?
O6A C63A C64A C65A -16(3) . . . . ?
C63A O6A C66A C65A 51(2) . . . . ?
C63A C64A C65A C66A 46(3) . . . . ?
C64A C65A C66A O6A -57(2) . . . . ?
C66A O6A C63A C64A -23(3) . . . . ?
O8 C71 C72 C73 33.2(17) . . . . ?
C71 O8 C74 C73 27.9(15) . . . . ?
C71 C72 C73 C74 -16.4(18) . . . . ?
C72 C73 C74 O8 -5.6(18) . . . . ?
C74 O8 C71 C72 -38.4(14) . . . . ?
O7 C67 C68 C69 41.3(19) . . . . ?
C67 O7 C70 C69 37(2) . . . . ?
C67 C68 C69 C70 -19(2) . . . . ?
C68 C69 C70 O7 -10(2) . . . . ?
C70 O7 C67 C68 -48.0(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pm322-c
_database_code_depnum_ccdc_archive 'CCDC 2151991'
loop_
_audit_author_name
_audit_author_address
'Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_audit_creation_date             2022-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H62 N3 Si Zn, 1(C24 H48 Na O6)'
_chemical_formula_sum            'C69 H110 N3 Na O6 Si Zn'
_chemical_formula_weight         1194.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.47530(10)
_cell_length_b                   35.3408(5)
_cell_length_c                   37.5660(5)
_cell_angle_alpha                87.6370(10)
_cell_angle_beta                 82.6610(10)
_cell_angle_gamma                88.9470(10)
_cell_volume                     13780.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    37720
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.1710
_cell_measurement_theta_min      3.7300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            125953
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.190
_diffrn_reflns_theta_min         4.961
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                44552
_reflns_number_total             54223
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_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, 2018)'
_computing_structure_solution    SHELXS
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3056
_refine_ls_number_reflns         54223
_refine_ls_number_restraints     423
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      2.143
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1007P)²+9.0123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1776
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C202, C902}
2. Restrained distances
 C139-C140 = C140-C141 = C141-C142 = C939-C940 = C940-C941 = C941-C942
 1.53 with sigma of 0.01
 O13-C139 = O13-C142 = O13-C939 = O13-C942
 1.43 with sigma of 0.01
 C149-C148 = C147-C148 = C149-C948 = C147-C948
 1.53 with sigma of 0.01
 O5-C62 = O5-C65 = O5-C962 = O5-C965 = O12-C90 = O12-C93
 1.43 with sigma of 0.01
 C62-C63 = C63-C64 = C64-C65 = C962-C963 = C963-C964 = C964-C965
 1.53 with sigma of 0.01
 C90-C91 = C91-C92 = C92-C93 = C990-C991 = C991-C992 = C992-C993
 1.53 with sigma of 0.01
 O15-C159 = O9-C81 = O12-C990 = O12-C993
 1.43 with sigma of 0.01
 C82-C83 = C83-C84 = C81-C80 = C159-C160 = C981-C80 = C959-C160
 1.53 with sigma of 0.01
 C82-C983 = C983-C84 = C981-C80 = C959-C160
 1.53 with sigma of 0.01
 N3-C37 = N3-C41 = N9-C199 = N9-C203 = N9-C903
 1.48 with sigma of 0.01
 C37-C44 = C37-C45 = C37-C38 = C38-C39 = C39A-C40A = C41-C43A = C41-C42A
 1.53 with sigma of 0.01
 C37-C44A = C37-C45A = C37-C38A = C38A-C39A = C39-C40 = C41-C43 = C41-C42
 1.53 with sigma of 0.01
 C40-C41 = C40A-C41 = C199-C200 = C199-C206 = C199-C207 = C200-C201
 1.53 with sigma of 0.01
 C201-C202 = C202-C203 = C203-C204 = C203-C205 = C199-C906 = C199-C907
 1.53 with sigma of 0.01
 C199-C900 = C900-C901 = C901-C902 = C902-C903 = C903-C904 = C903-C905
 1.53 with sigma of 0.01
 C906-C907
 2.45 with sigma of 0.02
 C905-C904
 2.45 with sigma of 0.02
3. Rigid bond restraints
 O13, C139, C140, C141, C142
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O15, C147, C148, C149, C150
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5, C62, C63, C64, C65
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O12, C90, C91, C92, C93
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3, C37, C41, C38, C39, C40, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N9, C199, C200, C201, C202, C203, C204, C205, C206, C207
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O12, C91, C93, C90, C92
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O13 \\sim C139 \\sim C140 \\sim C141 \\sim C142: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.02 within 1.7A
O15 \\sim C147 \\sim C148 \\sim C149 \\sim C150: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.02 within 1.7A
O5 \\sim C62 \\sim C63 \\sim C64 \\sim C65: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01 within 1.7A
O12 \\sim C90 \\sim C91 \\sim C92 \\sim C93: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01 within 1.7A
N3 \\sim C37 \\sim C41 \\sim C38 \\sim C39 \\sim C40 \\sim C42 \\sim C43 \\sim
C44 \\sim C45: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.7A
N9 \\sim C199 \\sim C200 \\sim C201 \\sim C202 \\sim C203 \\sim C204 \\sim C205
\\sim C206 \\sim C207: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.02 within 1.7A
O12 \\sim C91 \\sim C93 \\sim C90 \\sim C92: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
Uanis(C44) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C90) = Uanis(C990)
Uanis(C91) = Uanis(C991)
Uanis(C92) = Uanis(C992)
Uanis(C93) = Uanis(C993)
Uanis(C139) = Uanis(C939)
Uanis(C140) = Uanis(C940)
Uanis(C141) = Uanis(C941)
Uanis(C81) = Uanis(C981)
Uanis(C83) = Uanis(C983)
Uanis(C159) = Uanis(C959)
Uanis(C142) = Uanis(C942)
Uanis(C148) = Uanis(C948)
Uanis(C62) = Uanis(C962)
Uanis(C63) = Uanis(C963)
Uanis(C64) = Uanis(C964)
Uanis(C65) = Uanis(C965)
Uanis(C38) = Uanis(C38A)
Uanis(C39) = Uanis(C39A)
Uanis(C40) = Uanis(C40A)
Uanis(C42) = Uanis(C42A)
Uanis(C43) = Uanis(C43A)
Uanis(C45) = Uanis(C45A)
Uanis(C206) = Uanis(C906)
Uanis(C207) = Uanis(C907)
Uanis(C200) = Uanis(C900)
Uanis(C201) = Uanis(C901)
Uanis(C202) = Uanis(C902)
Uanis(C203) = Uanis(C903)
Uanis(C904) = Uanis(C204)
Uanis(C205) = Uanis(C905)
5. Others
 Sof(C939)=Sof(H93C)=Sof(H93D)=Sof(C941)=Sof(H94A)=Sof(H94B)=Sof(C942)=
 Sof(H94C)=Sof(H94D)=Sof(C940)=Sof(H94E)=Sof(H94F)=1-FVAR(1)
 Sof(C139)=Sof(H13S)=Sof(H13T)=Sof(C140)=Sof(H14A)=Sof(H14B)=Sof(C141)=
 Sof(H14C)=Sof(H14D)=Sof(C142)=Sof(H1ZE)=Sof(H1ZF)=FVAR(1)
 Sof(C948)=Sof(H94G)=Sof(H94H)=Sof(C959)=Sof(H95A)=Sof(H95B)=1-FVAR(2)
 Sof(C148)=Sof(H14G)=Sof(H14H)=Sof(C159)=Sof(H15S)=Sof(H15T)=FVAR(2)
 Sof(C962)=Sof(H96A)=Sof(H96B)=Sof(C965)=Sof(H96C)=Sof(H96D)=Sof(C964)=
 Sof(H96E)=Sof(H96F)=Sof(C963)=Sof(H96G)=Sof(H96H)=1-FVAR(3)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=
 Sof(H64B)=Sof(C65)=Sof(H65A)=Sof(H65B)=FVAR(3)
 Sof(C991)=Sof(H99A)=Sof(H99B)=Sof(C993)=Sof(H99C)=Sof(H99D)=Sof(C990)=
 Sof(H99E)=Sof(H99F)=Sof(C992)=Sof(H99G)=Sof(H99H)=1-FVAR(4)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(C90)=Sof(H90A)=
 Sof(H90B)=Sof(C92)=Sof(H92A)=Sof(H92B)=FVAR(4)
 Sof(C901)=Sof(H90C)=Sof(H90D)=Sof(C907)=Sof(H90E)=Sof(H90F)=Sof(H90G)=
 Sof(C900)=Sof(H90H)=Sof(H90I)=Sof(C902)=Sof(H90J)=Sof(H90K)=Sof(C906)=
 Sof(H90L)=Sof(H90M)=Sof(H90N)=Sof(C903)=Sof(C904)=Sof(H2GG)=Sof(H2HH)=
 Sof(H2II)=Sof(C905)=Sof(H2JJ)=Sof(H2KK)=Sof(H2LL)=1-FVAR(5)
 Sof(C200)=Sof(H20A)=Sof(H20B)=Sof(C201)=Sof(H20C)=Sof(H20D)=Sof(C202)=
 Sof(H20E)=Sof(H20F)=Sof(C203)=Sof(C204)=Sof(H20G)=Sof(H20H)=Sof(H20I)=
 Sof(C205)=Sof(H20J)=Sof(H20K)=Sof(H20L)=Sof(C206)=Sof(H20M)=Sof(H20N)=
 Sof(H20O)=Sof(C207)=Sof(H20P)=Sof(H20Q)=Sof(H20R)=FVAR(5)
 Sof(C981)=Sof(H98A)=Sof(H98B)=1-FVAR(6)
 Sof(C81)=Sof(H81A)=Sof(H81B)=FVAR(6)
 Sof(C983)=Sof(H98C)=Sof(H98D)=1-FVAR(7)
 Sof(C83)=Sof(H83A)=Sof(H83B)=FVAR(7)
 Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C39A)=Sof(H39C)=Sof(H39D)=
 Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(8)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=
 Sof(H45C)=FVAR(8)
6.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C31(H31), C34(H34), C112(H112), C115(H115), C124(H124),
 C127(H127), C181(H181), C184(H184), C193(H193), C196(H196), C248(H248),
 C251(H251), C260(H260), C263(H263)
6.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C46(H46A,H46B), C47(H47A,
 H47B), C48(H48A,H48B), C49(H49A,H49B), C049(H04A,H04B), C50(H50A,H50B),
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B),
  C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,
 H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B),
 C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
  C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,
 H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B),
 C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
  C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,
 H88B), C89(H89A,H89B), C131(H13F,H13G), C132(H13K,H13L), C133(H13A,H13B),
 C139(H13S,H13T), C140(H14A,H14B), C141(H14C,H14D), C142(H1ZE,H1ZF), C143(H14E,
 H14F), C144(H14I,H14J), C145(H1ZA,H1ZB), C146(H1ZC,H1ZD), C147(H14M,H14N),
 C148(H14G,H14H), C149(H14K,H14L), C150(H15G,H15H), C151(H15E,H15F), C152(H15M,
 H15N), C153(H15Q,H15R), C154(H15C,H15D), C155(H15A,H15B), C156(H15I,H15J),
 C157(H15K,H15L), C158(H15O,H15P), C159(H15S,H15T), C160(H16A,H16B), C161(H16E,
 H16F), C162(H16C,H16D), C200(H20A,H20B), C201(H20C,H20D), C202(H20E,H20F),
 C208(H20X,H20Y), C209(H20V,H20W), C210(H21D,H21E), C211(H21P,H21Q), C212(H21T,
 H21U), C213(H21J,H21K), C214(H21N,H21O), C215(H21H,H21I), C216(H21R,H21S),
 C217(H21V,H21W), C218(H21F,H21G), C219(H21L,H21M), C220(H22O,H22P), C221(H22M,
 H22N), C222(H22A,H22B), C223(H22I,H22J), C224(H22C,H22D), C225(H22K,H22L),
 C226(H22E,H22F), C227(H22G,H22H), C228(H22S,H22T), C229(H22Q,H22R), C230(H23D,
 H23E), C269(H26D,H26E), C270(H27C,H27D), C271(H27A,H27B), C939(H93C,H93D),
 C941(H94A,H94B), C942(H94C,H94D), C940(H94E,H94F), C948(H94G,H94H), C962(H96A,
 H96B), C965(H96C,H96D), C964(H96E,H96F), C963(H96G,H96H), C91(H91A,H91B),
 C93(H93A,H93B), C90(H90A,H90B), C92(H92A,H92B), C959(H95A,H95B), C981(H98A,
 H98B), C983(H98C,H98D), C39A(H39C,H39D), C38A(H38C,H38D), C40A(H40C,H40D),
 C901(H90C,H90D), C900(H90H,H90I), C902(H90J,H90K), C991(H99A,H99B), C993(H99C,
 H99D), C990(H99E,H99F), C992(H99G,H99H)
6.c Me refined with riding coordinates:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C204(H20G,H20H,H20I), C205(H20J,H20K,H20L), C206(H20M,H20N,H20O),
 C207(H20P,H20Q,H20R), C44A(H44D,H44E,H44F), C45A(H45D,H45E,H45F), C43A(H43D,
 H43E,H43F), C42A(H42D,H42E,H42F), C907(H90E,H90F,H90G), C906(H90L,H90M,H90N),
 C904(H2GG,H2HH,H2II), C905(H2JJ,H2KK,H2LL)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C02G(H02G), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28), C29(H29),
  C95(H95), C96(H96), C97(H97), C98(H98), C99(H99), C101(H101), C102(H102),
 C103(H103), C104(H104), C105(H105), C108(H108), C109(H109), C110(H110),
 C120(H120), C121(H121), C122(H122), C164(H164), C165(H165), C166(H166),
 C167(H167), C168(H168), C170(H170), C172(H172), C173(H173), C174(H174),
 C177(H177), C178(H178), C179(H179), C189(H189), C190(H190), C191(H191),
 C232(H232), C233(H233), C234(H234), C235(H235), C237(H237), C238(H238),
 C239(H239), C240(H240), C241(H241), C244(H244), C245(H245), C246(H246),
 C256(H256), C257(H257), C258(H258), C275(H275)
6.e Idealised Me refined as rotating group:
 C20(H20S,H20T,H20U), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24D,H24E,
 H24F), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C113(H11J,H11K,H11L), C114(H11G,H11H,H11I), C116(H11A,H11B,H11C),
 C117(H11D,H11E,H11F), C125(H12A,H12B,H12C), C126(H12D,H12E,H12F), C128(H12J,
 H12K,H12L), C129(H12G,H12H,H12I), C135(H13C,H13D,H13E), C136(H13P,H13Q,H13R),
 C137(H13M,H13N,H13O), C138(H13H,H13I,H13J), C182(H18G,H18H,H18I), C183(H18A,
 H18B,H18C), C185(H18D,H18E,H18F), C186(H18J,H18K,H18L), C194(H19A,H19B,H19C),
 C195(H19D,H19E,H19F), C197(H19J,H19K,H19L), C198(H19G,H19H,H19I), C249(H24A,
 H24B,H24C), C250(H25G,H25H,H25I), C252(H25D,H25E,H25F), C253(H25A,H25B,H25C),
 C261(H26R,H26S,H26T), C262(H26O,H26P,H26Q), C264(H26F,H26G,H26H), C265(H26I,
 H26J,H26K), C267(H26A,H26B,H26C), C268(H26L,H26M,H26N), C273(H27H,H27I,H27J),
 C274(H27E,H27F,H27G)
;
_atom_sites_solution_hydrogens   geom
_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
Zn1 Zn 0.82066(3) 0.40227(2) -0.13627(2) 0.02817(8) Uani 1 1 d . . . . .
Zn2 Zn 0.08546(3) 0.84487(2) 0.38316(2) 0.02249(7) Uani 1 1 d . . . . .
Zn3 Zn 0.17218(3) 0.59332(2) 0.63891(2) 0.02720(8) Uani 1 1 d . . . . .
Zn4 Zn 0.93252(3) 1.15123(2) 0.12326(2) 0.02446(7) Uani 1 1 d . . . . .
Na1 Na 0.41269(10) 0.12199(3) -0.10823(3) 0.0346(2) Uani 1 1 d . . . . .
Na2 Na 0.52630(11) 0.36405(3) 0.14276(3) 0.0372(2) Uani 1 1 d . . . . .
Na3 Na 0.50157(10) 0.63515(3) 0.35455(3) 0.0368(2) Uani 1 1 d . . . . .
Na4 Na 0.37596(9) 1.13340(3) 0.39201(2) 0.02803(18) Uani 1 1 d . . . . .
Si1 Si 0.73566(5) 0.35224(2) -0.08517(2) 0.02113(11) Uani 1 1 d . . . . .
Si2 Si 0.17503(5) 0.90803(2) 0.35105(2) 0.01936(11) Uani 1 1 d . . . . .
Si3 Si 0.26079(5) 0.64387(2) 0.58869(2) 0.01969(11) Uani 1 1 d . . . . .
Si4 Si 0.86681(5) 1.08676(2) 0.15739(2) 0.02130(11) Uani 1 1 d . . . . .
O1 O 0.3479(2) 0.09395(6) -0.15991(5) 0.0449(5) Uani 1 1 d . . . . .
O2 O 0.6322(2) 0.11355(7) -0.13343(6) 0.0489(5) Uani 1 1 d . . . . .
O3 O 0.3987(2) 0.18115(6) -0.13994(7) 0.0494(5) Uani 1 1 d . . . . .
O4 O 0.1934(2) 0.12830(7) -0.08130(7) 0.0530(5) Uani 1 1 d . . . . .
O5 O 0.4954(2) 0.15220(7) -0.05967(6) 0.0576(6) Uani 1 1 d D U . . .
O6 O 0.4152(2) 0.06382(5) -0.07531(5) 0.0412(4) Uani 1 1 d . . . . .
O7 O 0.5880(2) 0.31158(7) 0.10466(6) 0.0525(5) Uani 1 1 d . . . . .
O8 O 0.6629(3) 0.40309(8) 0.10314(7) 0.0629(7) Uani 1 1 d . . . . .
O9 O 0.7075(2) 0.34695(7) 0.17376(6) 0.0533(5) Uani 1 1 d D . . . .
O10 O 0.3418(2) 0.38219(7) 0.10977(8) 0.0591(6) Uani 1 1 d . . . . .
O11 O 0.3874(2) 0.32493(6) 0.18268(6) 0.0448(5) Uani 1 1 d . . . . .
O12 O 0.4804(3) 0.41343(6) 0.18363(6) 0.0561(6) Uani 1 1 d D U . . .
O13 O 0.5339(3) 0.58809(6) 0.31236(7) 0.0598(6) Uani 1 1 d D U . . .
O14 O 0.6335(2) 0.67544(6) 0.31416(6) 0.0486(5) Uani 1 1 d . . . . .
O15 O 0.6895(2) 0.61411(7) 0.38300(7) 0.0549(5) Uani 1 1 d D U . . .
O16 O 0.4698(2) 0.68279(6) 0.39691(6) 0.0482(5) Uani 1 1 d . . . . .
O17 O 0.3613(4) 0.59706(9) 0.39499(7) 0.0845(10) Uani 1 1 d . . . . .
O18 O 0.3184(2) 0.65875(8) 0.32622(7) 0.0590(6) Uani 1 1 d . . . . .
O19 O 0.29212(18) 1.10197(6) 0.34724(5) 0.0402(4) Uani 1 1 d . . . . .
O20 O 0.3914(2) 1.18860(6) 0.35299(6) 0.0454(5) Uani 1 1 d . . . . .
O21 O 0.59252(18) 1.11356(6) 0.37009(6) 0.0418(4) Uani 1 1 d . . . . .
O22 O 0.46109(18) 1.16951(6) 0.43385(5) 0.0401(4) Uani 1 1 d . . . . .
O23 O 0.3611(2) 1.07993(6) 0.43303(5) 0.0417(4) Uani 1 1 d . . . . .
O24 O 0.15939(17) 1.14966(6) 0.41674(5) 0.0374(4) Uani 1 1 d . . . . .
N1 N 0.73250(19) 0.35228(5) -0.13037(5) 0.0259(4) Uani 1 1 d . . . . .
N2 N 0.78353(18) 0.39759(5) -0.08279(5) 0.0231(4) Uani 1 1 d . . . . .
N3 N 0.9192(3) 0.43232(7) -0.17197(6) 0.0438(6) Uani 1 1 d D U . . .
N4 N 0.19283(17) 0.86237(5) 0.33805(5) 0.0228(4) Uani 1 1 d . . . . .
N5 N 0.11570(18) 0.89851(5) 0.39449(5) 0.0222(3) Uani 1 1 d . . . . .
N6 N -0.0127(2) 0.80399(5) 0.40407(5) 0.0291(4) Uani 1 1 d . . . . .
N7 N 0.21228(17) 0.59863(5) 0.58557(5) 0.0226(4) Uani 1 1 d . . . . .
N8 N 0.26011(18) 0.64332(5) 0.63403(5) 0.0243(4) Uani 1 1 d . . . . .
N9 N 0.0740(2) 0.56266(7) 0.67418(6) 0.0409(5) Uani 1 1 d D U . . .
N10 N 0.89071(19) 1.13023(5) 0.17303(5) 0.0263(4) Uani 1 1 d . . . . .
N11 N 0.87088(18) 1.09981(5) 0.11300(5) 0.0230(4) Uani 1 1 d . . . . .
N12 N 1.0199(2) 1.19305(6) 0.09923(5) 0.0298(4) Uani 1 1 d . . . . .
C1 C 0.5811(2) 0.33950(7) -0.05611(7) 0.0301(5) Uani 1 1 d . . . . .
C2 C 0.5070(3) 0.30903(9) -0.06387(9) 0.0481(7) Uani 1 1 d . . . . .
H2 H 0.535402 0.294192 -0.083956 0.058 Uiso 1 1 calc R U . . .
C02G C -0.0777(2) 0.70520(8) 0.57774(7) 0.0342(5) Uani 1 1 d . . . . .
H02G H -0.163822 0.704512 0.589253 0.041 Uiso 1 1 calc R U . . .
C3 C 0.3916(3) 0.30021(12) -0.04238(13) 0.0680(12) Uani 1 1 d . . . . .
H3 H 0.342174 0.279499 -0.047963 0.082 Uiso 1 1 calc R U . . .
C4 C 0.3490(3) 0.32158(13) -0.01294(13) 0.0763(15) Uani 1 1 d . . . . .
H4 H 0.269971 0.315793 0.001456 0.092 Uiso 1 1 calc R U . . .
C5 C 0.4207(4) 0.35070(12) -0.00486(12) 0.0711(12) Uani 1 1 d . . . . .
H5 H 0.391880 0.365198 0.015429 0.085 Uiso 1 1 calc R U . . .
C6 C 0.5367(3) 0.35978(9) -0.02593(9) 0.0466(7) Uani 1 1 d . . . . .
H6 H 0.586061 0.380149 -0.019540 0.056 Uiso 1 1 calc R U . . .
C7 C 0.8573(2) 0.31628(6) -0.07072(6) 0.0252(4) Uani 1 1 d . . . . .
C8 C 0.8297(2) 0.28792(7) -0.04390(7) 0.0307(5) Uani 1 1 d . . . . .
H8 H 0.744206 0.285853 -0.032121 0.037 Uiso 1 1 calc R U . . .
C9 C 0.9232(3) 0.26268(8) -0.03393(8) 0.0386(6) Uani 1 1 d . . . . .
H9 H 0.901215 0.243667 -0.015667 0.046 Uiso 1 1 calc R U . . .
C10 C 1.0490(3) 0.26532(8) -0.05073(8) 0.0409(6) Uani 1 1 d . . . . .
H10 H 1.113449 0.248245 -0.043919 0.049 Uiso 1 1 calc R U . . .
C11 C 1.0798(2) 0.29303(8) -0.07748(8) 0.0358(5) Uani 1 1 d . . . . .
H11 H 1.165519 0.294966 -0.089127 0.043 Uiso 1 1 calc R U . . .
C12 C 0.9853(2) 0.31788(7) -0.08719(6) 0.0293(5) Uani 1 1 d . . . . .
H12 H 1.007853 0.336651 -0.105644 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7884(2) 0.42631(6) -0.05878(6) 0.0259(4) Uani 1 1 d . . . . .
C14 C 0.6876(2) 0.45403(7) -0.05447(7) 0.0300(5) Uani 1 1 d . . . . .
C15 C 0.7026(3) 0.48678(8) -0.03612(9) 0.0417(6) Uani 1 1 d . . . . .
H15 H 0.635565 0.505321 -0.034069 0.050 Uiso 1 1 calc R U . . .
C16 C 0.8135(3) 0.49277(9) -0.02084(10) 0.0503(8) Uani 1 1 d . . . . .
H16 H 0.824694 0.515789 -0.009478 0.060 Uiso 1 1 calc R U . . .
C17 C 0.9086(3) 0.46454(9) -0.02236(9) 0.0457(7) Uani 1 1 d . . . . .
H17 H 0.982884 0.467975 -0.010819 0.055 Uiso 1 1 calc R U . . .
C18 C 0.8968(2) 0.43116(7) -0.04059(7) 0.0329(5) Uani 1 1 d . . . . .
C19 C 0.9978(2) 0.39985(7) -0.04043(7) 0.0315(5) Uani 1 1 d . . . . .
H19 H 0.996580 0.385646 -0.062859 0.038 Uiso 1 1 calc R U . . .
C20 C 0.9619(3) 0.37205(9) -0.00872(8) 0.0444(6) Uani 1 1 d . . . . .
H20S H 0.966923 0.384709 0.013773 0.067 Uiso 1 1 calc R U . . .
H20T H 1.021643 0.350359 -0.010428 0.067 Uiso 1 1 calc R U . . .
H20U H 0.873921 0.363243 -0.009144 0.067 Uiso 1 1 calc R U . . .
C21 C 1.1350(2) 0.41389(8) -0.04033(8) 0.0399(6) Uani 1 1 d . . . . .
H21A H 1.153430 0.433788 -0.059149 0.060 Uiso 1 1 calc R U . . .
H21B H 1.196090 0.392774 -0.044887 0.060 Uiso 1 1 calc R U . . .
H21C H 1.143489 0.424111 -0.016900 0.060 Uiso 1 1 calc R U . . .
C22 C 0.5637(2) 0.44888(7) -0.07068(7) 0.0309(5) Uani 1 1 d . . . . .
H22 H 0.560309 0.421845 -0.077346 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4447(3) 0.45699(9) -0.04374(10) 0.0485(7) Uani 1 1 d . . . . .
H23A H 0.450719 0.442292 -0.021300 0.073 Uiso 1 1 calc R U . . .
H23B H 0.367137 0.449805 -0.053756 0.073 Uiso 1 1 calc R U . . .
H23C H 0.440262 0.484057 -0.038928 0.073 Uiso 1 1 calc R U . . .
C24 C 0.5593(4) 0.47366(9) -0.10467(10) 0.0524(8) Uani 1 1 d . . . . .
H24D H 0.565243 0.500340 -0.099001 0.079 Uiso 1 1 calc R U . . .
H24E H 0.478102 0.469645 -0.114280 0.079 Uiso 1 1 calc R U . . .
H24F H 0.631612 0.466938 -0.122595 0.079 Uiso 1 1 calc R U . . .
C25 C 0.6679(2) 0.33183(7) -0.15345(6) 0.0266(4) Uani 1 1 d . . . . .
C26 C 0.5478(2) 0.34495(7) -0.16316(7) 0.0319(5) Uani 1 1 d . . . . .
C27 C 0.4880(3) 0.32553(8) -0.18806(7) 0.0371(6) Uani 1 1 d . . . . .
H27 H 0.407625 0.334618 -0.194356 0.045 Uiso 1 1 calc R U . . .
C28 C 0.5431(3) 0.29338(8) -0.20372(7) 0.0381(6) Uani 1 1 d . . . . .
H28 H 0.501610 0.280608 -0.220714 0.046 Uiso 1 1 calc R U . . .
C29 C 0.6594(3) 0.28019(7) -0.19427(7) 0.0342(5) Uani 1 1 d . . . . .
H29 H 0.697140 0.258006 -0.204817 0.041 Uiso 1 1 calc R U . . .
C30 C 0.7230(2) 0.29864(7) -0.16958(6) 0.0285(5) Uani 1 1 d . . . . .
C31 C 0.8497(2) 0.28273(7) -0.15994(7) 0.0344(5) Uani 1 1 d . . . . .
H31 H 0.889170 0.302509 -0.146675 0.041 Uiso 1 1 calc R U . . .
C32 C 0.8292(3) 0.24790(8) -0.13485(10) 0.0523(8) Uani 1 1 d . . . . .
H32A H 0.770539 0.254316 -0.113421 0.078 Uiso 1 1 calc R U . . .
H32B H 0.911946 0.239186 -0.127760 0.078 Uiso 1 1 calc R U . . .
H32C H 0.791743 0.227745 -0.147212 0.078 Uiso 1 1 calc R U . . .
C33 C 0.9445(3) 0.27431(12) -0.19336(10) 0.0600(10) Uani 1 1 d . . . . .
H33A H 0.912118 0.253438 -0.205910 0.090 Uiso 1 1 calc R U . . .
H33B H 1.028576 0.267167 -0.186098 0.090 Uiso 1 1 calc R U . . .
H33C H 0.953522 0.296929 -0.209413 0.090 Uiso 1 1 calc R U . . .
C34 C 0.4824(3) 0.38044(8) -0.14745(8) 0.0411(6) Uani 1 1 d . . . . .
H34 H 0.538035 0.390296 -0.130263 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4726(3) 0.41129(9) -0.17686(10) 0.0506(7) Uani 1 1 d . . . . .
H35A H 0.558903 0.417024 -0.189037 0.076 Uiso 1 1 calc R U . . .
H35B H 0.433595 0.434202 -0.166060 0.076 Uiso 1 1 calc R U . . .
H35C H 0.419155 0.402371 -0.194319 0.076 Uiso 1 1 calc R U . . .
C36 C 0.3514(4) 0.37238(11) -0.12657(10) 0.0601(9) Uani 1 1 d . . . . .
H36A H 0.292252 0.364787 -0.143107 0.090 Uiso 1 1 calc R U . . .
H36B H 0.317813 0.395244 -0.114541 0.090 Uiso 1 1 calc R U . . .
H36C H 0.359627 0.351895 -0.108583 0.090 Uiso 1 1 calc R U . . .
C37 C 0.9931(3) 0.46314(7) -0.16010(8) 0.0383(6) Uani 1 1 d D U . . .
C41 C 0.9695(3) 0.41278(8) -0.20477(7) 0.0456(7) Uani 1 1 d D U . . .
C38 C 1.0590(4) 0.48829(11) -0.19052(12) 0.0522(9) Uani 0.781(3) 1 d D U P A 1
H38A H 1.120662 0.504786 -0.180863 0.063 Uiso 0.781(3) 1 calc R U P A 1
H38B H 0.993520 0.504808 -0.200368 0.063 Uiso 0.781(3) 1 calc R U P A 1
C39 C 1.1305(5) 0.46571(13) -0.22073(13) 0.0574(13) Uani 0.781(3) 1 d D U P A 1
H39A H 1.168485 0.483043 -0.240474 0.069 Uiso 0.781(3) 1 calc R U P A 1
H39B H 1.200746 0.450445 -0.211755 0.069 Uiso 0.781(3) 1 calc R U P A 1
C40 C 1.0344(4) 0.44011(13) -0.23408(11) 0.0573(10) Uani 0.781(3) 1 d D U P A 1
H40A H 1.078876 0.425226 -0.253845 0.069 Uiso 0.781(3) 1 calc R U P A 1
H40B H 0.967250 0.455921 -0.243967 0.069 Uiso 0.781(3) 1 calc R U P A 1
C42 C 0.8550(5) 0.39530(16) -0.21909(11) 0.0659(12) Uani 0.781(3) 1 d D U P A 1
H42A H 0.885065 0.381994 -0.241033 0.099 Uiso 0.781(3) 1 calc R U P A 1
H42B H 0.812704 0.377352 -0.200953 0.099 Uiso 0.781(3) 1 calc R U P A 1
H42C H 0.793635 0.415352 -0.224467 0.099 Uiso 0.781(3) 1 calc R U P A 1
C43 C 1.0642(5) 0.38110(13) -0.19596(12) 0.0605(11) Uani 0.781(3) 1 d D U P A 1
H43A H 1.097118 0.368283 -0.217981 0.091 Uiso 0.781(3) 1 calc R U P A 1
H43B H 1.136076 0.392016 -0.185724 0.091 Uiso 0.781(3) 1 calc R U P A 1
H43C H 1.019849 0.362790 -0.178566 0.091 Uiso 0.781(3) 1 calc R U P A 1
C44 C 1.0953(4) 0.44747(13) -0.13641(12) 0.0521(10) Uani 0.781(3) 1 d D U P A 1
H44A H 1.143465 0.468557 -0.128789 0.078 Uiso 0.781(3) 1 calc R U P A 1
H44B H 1.051971 0.433727 -0.115194 0.078 Uiso 0.781(3) 1 calc R U P A 1
H44C H 1.154735 0.430252 -0.150325 0.078 Uiso 0.781(3) 1 calc R U P A 1
C45 C 0.9023(4) 0.48870(11) -0.13572(12) 0.0513(9) Uani 0.781(3) 1 d D U P A 1
H45A H 0.951501 0.509362 -0.127724 0.077 Uiso 0.781(3) 1 calc R U P A 1
H45B H 0.834799 0.499262 -0.149154 0.077 Uiso 0.781(3) 1 calc R U P A 1
H45C H 0.862923 0.473724 -0.114770 0.077 Uiso 0.781(3) 1 calc R U P A 1
C46 C 0.4248(3) 0.09906(10) -0.19438(8) 0.0495(7) Uani 1 1 d . . . . .
H46A H 0.490814 0.078676 -0.197887 0.059 Uiso 1 1 calc R U . . .
H46B H 0.468752 0.123755 -0.196145 0.059 Uiso 1 1 calc R U . . .
C47 C 0.3332(4) 0.09764(12) -0.22221(10) 0.0635(9) Uani 1 1 d . . . . .
H47A H 0.294544 0.122872 -0.226765 0.076 Uiso 1 1 calc R U . . .
H47B H 0.376801 0.088111 -0.245118 0.076 Uiso 1 1 calc R U . . .
C48 C 0.2347(4) 0.07055(11) -0.20476(11) 0.0643(10) Uani 1 1 d . . . . .
H48A H 0.264032 0.043984 -0.207998 0.077 Uiso 1 1 calc R U . . .
H48B H 0.151634 0.074385 -0.214437 0.077 Uiso 1 1 calc R U . . .
C49 C 0.2234(3) 0.08065(11) -0.16552(9) 0.0529(8) Uani 1 1 d . . . . .
H49A H 0.157000 0.100654 -0.160340 0.063 Uiso 1 1 calc R U . . .
H49B H 0.199497 0.058132 -0.149677 0.063 Uiso 1 1 calc R U . . .
C049 C 0.3690(3) 1.08037(9) 0.32070(9) 0.0463(7) Uani 1 1 d . . . . .
H04A H 0.439557 1.066993 0.331448 0.056 Uiso 1 1 calc R U . . .
H04B H 0.407394 1.097317 0.300684 0.056 Uiso 1 1 calc R U . . .
C50 C 0.7181(4) 0.08484(11) -0.12252(14) 0.0699(11) Uani 1 1 d . . . . .
H50A H 0.696008 0.059988 -0.131156 0.084 Uiso 1 1 calc R U . . .
H50B H 0.712159 0.082951 -0.095989 0.084 Uiso 1 1 calc R U . . .
C51 C 0.8535(4) 0.09590(12) -0.13877(14) 0.0743(12) Uani 1 1 d . . . . .
H51A H 0.883140 0.080984 -0.160069 0.089 Uiso 1 1 calc R U . . .
H51B H 0.915142 0.092166 -0.121000 0.089 Uiso 1 1 calc R U . . .
C52 C 0.8383(3) 0.13771(10) -0.14920(10) 0.0549(8) Uani 1 1 d . . . . .
H52A H 0.847997 0.153952 -0.128886 0.066 Uiso 1 1 calc R U . . .
H52B H 0.901451 0.145381 -0.170042 0.066 Uiso 1 1 calc R U . . .
C53 C 0.7042(3) 0.13941(13) -0.15856(11) 0.0662(10) Uani 1 1 d . . . . .
H53A H 0.668167 0.165411 -0.156278 0.079 Uiso 1 1 calc R U . . .
H53B H 0.702251 0.131631 -0.183502 0.079 Uiso 1 1 calc R U . . .
C54 C 0.4640(4) 0.21431(10) -0.13158(11) 0.0617(9) Uani 1 1 d . . . . .
H54A H 0.532336 0.221479 -0.151276 0.074 Uiso 1 1 calc R U . . .
H54B H 0.503212 0.210019 -0.109109 0.074 Uiso 1 1 calc R U . . .
C55 C 0.3633(4) 0.24376(12) -0.12735(13) 0.0728(11) Uani 1 1 d . . . . .
H55A H 0.400435 0.269237 -0.132593 0.087 Uiso 1 1 calc R U . . .
H55B H 0.317188 0.242771 -0.102624 0.087 Uiso 1 1 calc R U . . .
C56 C 0.2750(4) 0.23485(12) -0.15391(13) 0.0703(11) Uani 1 1 d . . . . .
H56A H 0.287364 0.252616 -0.175096 0.084 Uiso 1 1 calc R U . . .
H56B H 0.184001 0.236158 -0.142982 0.084 Uiso 1 1 calc R U . . .
C57 C 0.3151(4) 0.19274(12) -0.16478(12) 0.0652(10) Uani 1 1 d . . . . .
H57A H 0.238921 0.176261 -0.162654 0.078 Uiso 1 1 calc R U . . .
H57B H 0.359415 0.192370 -0.189681 0.078 Uiso 1 1 calc R U . . .
C58 C 0.1107(4) 0.15941(12) -0.08773(13) 0.0689(10) Uani 1 1 d . . . . .
H58A H 0.080515 0.157763 -0.111527 0.083 Uiso 1 1 calc R U . . .
H58B H 0.156597 0.183578 -0.087182 0.083 Uiso 1 1 calc R U . . .
C59 C 0.0004(4) 0.15739(12) -0.05883(12) 0.0734(12) Uani 1 1 d . . . . .
H59A H -0.080556 0.165196 -0.068236 0.088 Uiso 1 1 calc R U . . .
H59B H 0.014018 0.173991 -0.039094 0.088 Uiso 1 1 calc R U . . .
C60 C -0.0045(4) 0.11680(11) -0.04598(12) 0.0667(10) Uani 1 1 d . . . . .
H60A H -0.026382 0.114669 -0.019557 0.080 Uiso 1 1 calc R U . . .
H60B H -0.069438 0.103029 -0.057227 0.080 Uiso 1 1 calc R U . . .
C61 C 0.1263(4) 0.10149(11) -0.05702(13) 0.0690(11) Uani 1 1 d . . . . .
H61A H 0.172195 0.097020 -0.035736 0.083 Uiso 1 1 calc R U . . .
H61B H 0.121082 0.077110 -0.068791 0.083 Uiso 1 1 calc R U . . .
C62 C 0.4155(8) 0.1603(3) -0.02700(19) 0.0664(18) Uani 0.631(11) 1 d D U P B 1
H62A H 0.422954 0.139762 -0.008653 0.080 Uiso 0.631(11) 1 calc R U P B 1
H62B H 0.324331 0.162820 -0.031215 0.080 Uiso 0.631(11) 1 calc R U P B 1
C63 C 0.4617(8) 0.1969(3) -0.0147(3) 0.0638(16) Uani 0.631(11) 1 d D U P B 1
H63A H 0.458183 0.196439 0.011817 0.077 Uiso 0.631(11) 1 calc R U P B 1
H63B H 0.409480 0.218599 -0.022442 0.077 Uiso 0.631(11) 1 calc R U P B 1
C64 C 0.5999(8) 0.1991(2) -0.0328(2) 0.0607(17) Uani 0.631(11) 1 d D U P B 1
H64A H 0.611777 0.222044 -0.048835 0.073 Uiso 0.631(11) 1 calc R U P B 1
H64B H 0.660381 0.199925 -0.014646 0.073 Uiso 0.631(11) 1 calc R U P B 1
C65 C 0.6226(7) 0.1640(3) -0.0540(4) 0.0616(19) Uani 0.631(11) 1 d D U P B 1
H65A H 0.676321 0.169564 -0.077199 0.074 Uiso 0.631(11) 1 calc R U P B 1
H65B H 0.665979 0.144104 -0.040411 0.074 Uiso 0.631(11) 1 calc R U P B 1
C66 C 0.3834(3) 0.02930(9) -0.09047(10) 0.0514(7) Uani 1 1 d . . . . .
H66A H 0.376390 0.033322 -0.116394 0.062 Uiso 1 1 calc R U . . .
H66B H 0.300520 0.019531 -0.078228 0.062 Uiso 1 1 calc R U . . .
C67 C 0.4921(4) 0.00192(9) -0.08483(9) 0.0513(7) Uani 1 1 d . . . . .
H67A H 0.561036 0.003291 -0.105467 0.062 Uiso 1 1 calc R U . . .
H67B H 0.460832 -0.024406 -0.081401 0.062 Uiso 1 1 calc R U . . .
C68 C 0.5398(4) 0.01528(10) -0.05092(9) 0.0567(8) Uani 1 1 d . . . . .
H68A H 0.633719 0.019631 -0.054964 0.068 Uiso 1 1 calc R U . . .
H68B H 0.520856 -0.003593 -0.030807 0.068 Uiso 1 1 calc R U . . .
C69 C 0.4661(4) 0.05217(10) -0.04301(9) 0.0540(8) Uani 1 1 d . . . . .
H69A H 0.395632 0.048145 -0.023068 0.065 Uiso 1 1 calc R U . . .
H69B H 0.524278 0.071654 -0.036220 0.065 Uiso 1 1 calc R U . . .
C70 C 0.7164(4) 0.29769(12) 0.09823(12) 0.0691(10) Uani 1 1 d . . . . .
H70A H 0.732350 0.277647 0.116391 0.083 Uiso 1 1 calc R U . . .
H70B H 0.778201 0.318381 0.099207 0.083 Uiso 1 1 calc R U . . .
C71 C 0.7304(7) 0.2821(2) 0.0617(2) 0.137(3) Uani 1 1 d . . . . .
H71A H 0.777212 0.300181 0.044092 0.164 Uiso 1 1 calc R U . . .
H71B H 0.779423 0.257926 0.061520 0.164 Uiso 1 1 calc R U . . .
C72 C 0.6043(6) 0.27622(17) 0.05270(15) 0.1002(18) Uani 1 1 d . . . . .
H72A H 0.587688 0.248795 0.051954 0.120 Uiso 1 1 calc R U . . .
H72B H 0.594827 0.288237 0.028895 0.120 Uiso 1 1 calc R U . . .
C73 C 0.5130(5) 0.29382(16) 0.08119(13) 0.0858(15) Uani 1 1 d . . . . .
H73A H 0.457183 0.312758 0.070355 0.103 Uiso 1 1 calc R U . . .
H73B H 0.457731 0.274235 0.094618 0.103 Uiso 1 1 calc R U . . .
C74 C 0.6718(5) 0.39539(12) 0.06612(10) 0.0686(10) Uani 1 1 d . . . . .
H74A H 0.594684 0.381831 0.061022 0.082 Uiso 1 1 calc R U . . .
H74B H 0.749117 0.379667 0.058733 0.082 Uiso 1 1 calc R U . . .
C75 C 0.6808(4) 0.43296(12) 0.04683(11) 0.0655(10) Uani 1 1 d . . . . .
H75A H 0.595162 0.445229 0.046707 0.079 Uiso 1 1 calc R U . . .
H75B H 0.723086 0.431083 0.021835 0.079 Uiso 1 1 calc R U . . .
C76 C 0.7651(4) 0.45408(12) 0.07013(12) 0.0690(10) Uani 1 1 d . . . . .
H76A H 0.857296 0.447365 0.064149 0.083 Uiso 1 1 calc R U . . .
H76B H 0.753862 0.481868 0.067244 0.083 Uiso 1 1 calc R U . . .
C77 C 0.7132(5) 0.43976(12) 0.10800(11) 0.0703(11) Uani 1 1 d . . . . .
H77A H 0.782703 0.437852 0.123549 0.084 Uiso 1 1 calc R U . . .
H77B H 0.644522 0.456868 0.118941 0.084 Uiso 1 1 calc R U . . .
C78 C 0.8337(4) 0.36242(12) 0.16937(12) 0.0650(9) Uani 1 1 d . . . . .
H78A H 0.835090 0.385454 0.183441 0.078 Uiso 1 1 calc R U . . .
H78B H 0.861475 0.369254 0.143760 0.078 Uiso 1 1 calc R U . . .
C79 C 0.9212(4) 0.33239(12) 0.18263(12) 0.0677(10) Uani 1 1 d . . . . .
H79A H 0.989513 0.343727 0.194550 0.081 Uiso 1 1 calc R U . . .
H79B H 0.961821 0.317097 0.162640 0.081 Uiso 1 1 calc R U . . .
C80 C 0.8324(4) 0.30854(13) 0.20911(11) 0.0682(10) Uani 1 1 d D . . . .
H80A H 0.863183 0.281920 0.210127 0.082 Uiso 1 1 calc R U . C 1
H80B H 0.825267 0.318662 0.233476 0.082 Uiso 1 1 calc R U . C 1
C81 C 0.7067(8) 0.3115(3) 0.1945(3) 0.0603(19) Uani 0.508(13) 1 d D . P D 1
H81A H 0.696779 0.290037 0.179002 0.072 Uiso 0.508(13) 1 calc R U P D 1
H81B H 0.634614 0.311284 0.214258 0.072 Uiso 0.508(13) 1 calc R U P D 1
C82 C 0.2238(4) 0.36262(16) 0.11755(17) 0.0954(18) Uani 1 1 d D . . . .
H82A H 0.175062 0.371641 0.140005 0.115 Uiso 1 1 calc R U . E 1
H82B H 0.240462 0.335096 0.120695 0.115 Uiso 1 1 calc R U . E 1
C83 C 0.1488(7) 0.3702(2) 0.0868(2) 0.0806(19) Uani 0.631(9) 1 d D . P F 1
H83A H 0.054977 0.369768 0.094704 0.097 Uiso 0.631(9) 1 calc R U P F 1
H83B H 0.170754 0.351752 0.067796 0.097 Uiso 0.631(9) 1 calc R U P F 1
C84 C 0.1938(5) 0.41010(16) 0.07416(18) 0.0983(17) Uani 1 1 d D . . . .
H84A H 0.201809 0.412958 0.047644 0.118 Uiso 1 1 calc R U . F 1
H84B H 0.132055 0.429440 0.084577 0.118 Uiso 1 1 calc R U . F 1
C85 C 0.3204(5) 0.41419(12) 0.08686(14) 0.0766(12) Uani 1 1 d . . . . .
H85A H 0.389048 0.415585 0.066155 0.092 Uiso 1 1 calc R U . . .
H85B H 0.321580 0.437755 0.100180 0.092 Uiso 1 1 calc R U . . .
C86 C 0.3647(4) 0.28564(10) 0.17818(10) 0.0577(9) Uani 1 1 d . . . . .
H86A H 0.444359 0.273014 0.167128 0.069 Uiso 1 1 calc R U . . .
H86B H 0.296755 0.282805 0.162479 0.069 Uiso 1 1 calc R U . . .
C87 C 0.3237(4) 0.26871(10) 0.21439(9) 0.0585(9) Uani 1 1 d . . . . .
H87A H 0.398606 0.260351 0.226441 0.070 Uiso 1 1 calc R U . . .
H87B H 0.266373 0.246931 0.213308 0.070 Uiso 1 1 calc R U . . .
C88 C 0.2508(3) 0.30204(11) 0.23367(10) 0.0611(9) Uani 1 1 d . . . . .
H88A H 0.159316 0.302866 0.229514 0.073 Uiso 1 1 calc R U . . .
H88B H 0.255426 0.300122 0.259838 0.073 Uiso 1 1 calc R U . . .
C89 C 0.3220(3) 0.33659(10) 0.21641(9) 0.0517(8) Uani 1 1 d . . . . .
H89A H 0.260614 0.357572 0.212635 0.062 Uiso 1 1 calc R U . . .
H89B H 0.384435 0.345274 0.231891 0.062 Uiso 1 1 calc R U . . .
C94 C 0.3244(2) 0.93814(6) 0.34362(6) 0.0239(4) Uani 1 1 d . . . . .
C95 C 0.3630(2) 0.95907(7) 0.37093(7) 0.0325(5) Uani 1 1 d . . . . .
H95 H 0.314425 0.957719 0.394092 0.039 Uiso 1 1 calc R U . . .
C96 C 0.4715(3) 0.98198(8) 0.36503(8) 0.0411(6) Uani 1 1 d . . . . .
H96 H 0.497157 0.995447 0.384253 0.049 Uiso 1 1 calc R U . . .
C97 C 0.5412(2) 0.98510(7) 0.33154(8) 0.0379(6) Uani 1 1 d . . . . .
H97 H 0.613656 1.001207 0.327421 0.046 Uiso 1 1 calc R U . . .
C98 C 0.5056(2) 0.96465(7) 0.30376(7) 0.0331(5) Uani 1 1 d . . . . .
H98 H 0.554180 0.966438 0.280620 0.040 Uiso 1 1 calc R U . . .
C99 C 0.3985(2) 0.94156(7) 0.30989(7) 0.0287(5) Uani 1 1 d . . . . .
H99 H 0.374911 0.927692 0.290664 0.034 Uiso 1 1 calc R U . . .
C100 C 0.0552(2) 0.93472(6) 0.32539(6) 0.0230(4) Uani 1 1 d . . . . .
C101 C 0.0850(2) 0.96626(6) 0.30232(6) 0.0272(4) Uani 1 1 d . . . . .
H101 H 0.170545 0.975402 0.299079 0.033 Uiso 1 1 calc R U . . .
C102 C -0.0074(2) 0.98472(7) 0.28391(7) 0.0321(5) Uani 1 1 d . . . . .
H102 H 0.015883 1.006067 0.268401 0.039 Uiso 1 1 calc R U . . .
C103 C -0.1322(2) 0.97203(7) 0.28818(7) 0.0337(5) Uani 1 1 d . . . . .
H103 H -0.195243 0.984617 0.275764 0.040 Uiso 1 1 calc R U . . .
C104 C -0.1652(2) 0.94057(7) 0.31088(7) 0.0315(5) Uani 1 1 d . . . . .
H104 H -0.250864 0.931527 0.313927 0.038 Uiso 1 1 calc R U . . .
C105 C -0.0726(2) 0.92256(6) 0.32896(6) 0.0271(4) Uani 1 1 d . . . . .
H105 H -0.096561 0.901164 0.344341 0.033 Uiso 1 1 calc R U . . .
C106 C 0.1149(2) 0.91489(6) 0.42768(6) 0.0240(4) Uani 1 1 d . . . . .
C107 C 0.2122(2) 0.90530(6) 0.44980(6) 0.0280(5) Uani 1 1 d . . . . .
C108 C 0.2064(3) 0.91999(7) 0.48398(7) 0.0336(5) Uani 1 1 d . . . . .
H108 H 0.271772 0.913335 0.498527 0.040 Uiso 1 1 calc R U . . .
C109 C 0.1072(3) 0.94401(7) 0.49702(7) 0.0358(5) Uani 1 1 d . . . . .
H109 H 0.103926 0.953624 0.520368 0.043 Uiso 1 1 calc R U . . .
C110 C 0.0130(3) 0.95383(7) 0.47567(7) 0.0331(5) Uani 1 1 d . . . . .
H110 H -0.054729 0.970537 0.484532 0.040 Uiso 1 1 calc R U . . .
C111 C 0.0145(2) 0.93990(6) 0.44148(6) 0.0278(5) Uani 1 1 d . . . . .
C112 C -0.0874(3) 0.95226(7) 0.41824(7) 0.0350(5) Uani 1 1 d . . . . .
H112 H -0.090122 0.932588 0.399980 0.042 Uiso 1 1 calc R U . . .
C113 C -0.2230(3) 0.95579(12) 0.43855(9) 0.0601(9) Uani 1 1 d . . . . .
H11J H -0.247241 0.931602 0.451051 0.090 Uiso 1 1 calc R U . . .
H11K H -0.284044 0.962420 0.421503 0.090 Uiso 1 1 calc R U . . .
H11L H -0.224593 0.975617 0.456092 0.090 Uiso 1 1 calc R U . . .
C114 C -0.0489(4) 0.98960(8) 0.39779(9) 0.0542(8) Uani 1 1 d . . . . .
H11G H -0.047665 1.009745 0.414891 0.081 Uiso 1 1 calc R U . . .
H11H H -0.111390 0.996185 0.381138 0.081 Uiso 1 1 calc R U . . .
H11I H 0.036854 0.986724 0.384251 0.081 Uiso 1 1 calc R U . . .
C115 C 0.3217(3) 0.87845(8) 0.43689(7) 0.0344(5) Uani 1 1 d . . . . .
H115 H 0.324884 0.877273 0.410238 0.041 Uiso 1 1 calc R U . . .
C116 C 0.4528(3) 0.89180(11) 0.44448(10) 0.0546(8) Uani 1 1 d . . . . .
H11A H 0.469478 0.917036 0.433228 0.082 Uiso 1 1 calc R U . . .
H11B H 0.519823 0.874038 0.434615 0.082 Uiso 1 1 calc R U . . .
H11C H 0.453456 0.892903 0.470483 0.082 Uiso 1 1 calc R U . . .
C117 C 0.2938(3) 0.83816(9) 0.45302(9) 0.0484(7) Uani 1 1 d . . . . .
H11D H 0.287037 0.838484 0.479264 0.073 Uiso 1 1 calc R U . . .
H11E H 0.364042 0.820975 0.444039 0.073 Uiso 1 1 calc R U . . .
H11F H 0.212742 0.829419 0.445994 0.073 Uiso 1 1 calc R U . . .
C118 C 0.2573(2) 0.84503(6) 0.30812(6) 0.0237(4) Uani 1 1 d . . . . .
C119 C 0.1923(2) 0.83400(7) 0.27935(7) 0.0294(5) Uani 1 1 d . . . . .
C120 C 0.2593(3) 0.81521(8) 0.25064(7) 0.0373(6) Uani 1 1 d . . . . .
H120 H 0.214496 0.807810 0.231664 0.045 Uiso 1 1 calc R U . . .
C121 C 0.3895(3) 0.80709(9) 0.24918(8) 0.0435(7) Uani 1 1 d . . . . .
H121 H 0.433857 0.794410 0.229369 0.052 Uiso 1 1 calc R U . . .
C122 C 0.4540(3) 0.81769(8) 0.27693(8) 0.0376(6) Uani 1 1 d . . . . .
H122 H 0.543540 0.812309 0.275888 0.045 Uiso 1 1 calc R U . . .
C123 C 0.3909(2) 0.83612(6) 0.30650(7) 0.0280(5) Uani 1 1 d . . . . .
C124 C 0.4652(2) 0.84483(7) 0.33726(7) 0.0310(5) Uani 1 1 d . . . . .
H124 H 0.418488 0.866029 0.350420 0.037 Uiso 1 1 calc R U . . .
C125 C 0.6033(3) 0.85770(10) 0.32563(9) 0.0481(7) Uani 1 1 d . . . . .
H12A H 0.654646 0.836565 0.315068 0.072 Uiso 1 1 calc R U . . .
H12B H 0.640512 0.866063 0.346578 0.072 Uiso 1 1 calc R U . . .
H12C H 0.603170 0.878737 0.307799 0.072 Uiso 1 1 calc R U . . .
C126 C 0.4652(3) 0.81106(9) 0.36363(9) 0.0474(7) Uani 1 1 d . . . . .
H12D H 0.376256 0.804075 0.372382 0.071 Uiso 1 1 calc R U . . .
H12E H 0.509341 0.817709 0.383946 0.071 Uiso 1 1 calc R U . . .
H12F H 0.509988 0.789620 0.351579 0.071 Uiso 1 1 calc R U . . .
C127 C 0.0502(3) 0.84312(8) 0.27884(8) 0.0388(6) Uani 1 1 d . . . . .
H127 H 0.013533 0.850287 0.303582 0.047 Uiso 1 1 calc R U . . .
C128 C -0.0268(3) 0.80963(11) 0.26874(11) 0.0604(10) Uani 1 1 d . . . . .
H12J H -0.000246 0.804031 0.243517 0.091 Uiso 1 1 calc R U . . .
H12K H -0.118821 0.816054 0.272203 0.091 Uiso 1 1 calc R U . . .
H12L H -0.010510 0.787380 0.284033 0.091 Uiso 1 1 calc R U . . .
C129 C 0.0341(4) 0.87743(11) 0.25327(9) 0.0602(10) Uani 1 1 d . . . . .
H12G H 0.081103 0.898936 0.260559 0.090 Uiso 1 1 calc R U . . .
H12H H -0.057427 0.884158 0.254239 0.090 Uiso 1 1 calc R U . . .
H12I H 0.068362 0.871093 0.228701 0.090 Uiso 1 1 calc R U . . .
C130 C -0.0026(3) 0.76735(8) 0.38730(9) 0.0437(7) Uani 1 1 d . . . . .
C131 C 0.0014(3) 0.73544(9) 0.41719(10) 0.0546(8) Uani 1 1 d . . . . .
H13F H -0.000178 0.710476 0.406239 0.065 Uiso 1 1 calc R U . . .
H13G H 0.083104 0.737021 0.427661 0.065 Uiso 1 1 calc R U . . .
C132 C -0.1111(3) 0.73823(9) 0.44708(10) 0.0548(8) Uani 1 1 d . . . . .
H13K H -0.192694 0.733335 0.437468 0.066 Uiso 1 1 calc R U . . .
H13L H -0.100620 0.718892 0.466354 0.066 Uiso 1 1 calc R U . . .
C133 C -0.1162(3) 0.77671(8) 0.46205(8) 0.0418(6) Uani 1 1 d . . . . .
H13A H -0.040818 0.779568 0.475098 0.050 Uiso 1 1 calc R U . . .
H13B H -0.194556 0.778863 0.479651 0.050 Uiso 1 1 calc R U . . .
C134 C -0.1172(3) 0.80916(7) 0.43365(7) 0.0339(5) Uani 1 1 d . . . . .
C135 C 0.1264(3) 0.76617(8) 0.36321(11) 0.0583(10) Uani 1 1 d . . . . .
H13C H 0.125592 0.785105 0.343431 0.087 Uiso 1 1 calc R U . . .
H13D H 0.140416 0.740927 0.353453 0.087 Uiso 1 1 calc R U . . .
H13E H 0.195833 0.771725 0.377305 0.087 Uiso 1 1 calc R U . . .
C136 C -0.1058(4) 0.75879(13) 0.36396(11) 0.0698(11) Uani 1 1 d . . . . .
H13P H -0.184790 0.751246 0.379286 0.105 Uiso 1 1 calc R U . . .
H13Q H -0.076065 0.738143 0.348196 0.105 Uiso 1 1 calc R U . . .
H13R H -0.123278 0.781450 0.349341 0.105 Uiso 1 1 calc R U . . .
C137 C -0.0991(3) 0.84648(9) 0.45111(8) 0.0486(7) Uani 1 1 d . . . . .
H13M H -0.015174 0.846269 0.460032 0.073 Uiso 1 1 calc R U . . .
H13N H -0.167439 0.849766 0.471177 0.073 Uiso 1 1 calc R U . . .
H13O H -0.103088 0.867440 0.433353 0.073 Uiso 1 1 calc R U . . .
C138 C -0.2538(3) 0.81261(10) 0.42177(9) 0.0531(8) Uani 1 1 d . . . . .
H13H H -0.254136 0.832288 0.402619 0.080 Uiso 1 1 calc R U . . .
H13I H -0.316185 0.819393 0.442315 0.080 Uiso 1 1 calc R U . . .
H13J H -0.277311 0.788336 0.412889 0.080 Uiso 1 1 calc R U . . .
C139 C 0.5057(11) 0.5875(2) 0.27578(19) 0.0708(17) Uani 0.515(8) 1 d D U P G 1
H13S H 0.582140 0.592905 0.258066 0.085 Uiso 0.515(8) 1 calc R U P G 1
H13T H 0.433878 0.604858 0.271196 0.085 Uiso 0.515(8) 1 calc R U P G 1
C140 C 0.467(2) 0.5458(4) 0.2771(5) 0.099(3) Uani 0.515(8) 1 d D U P G 1
H14A H 0.469941 0.536544 0.252462 0.118 Uiso 0.515(8) 1 calc R U P G 1
H14B H 0.379226 0.542518 0.289763 0.118 Uiso 0.515(8) 1 calc R U P G 1
C141 C 0.565(2) 0.5241(8) 0.2973(6) 0.089(4) Uani 0.515(8) 1 d D U P G 1
H14C H 0.523923 0.504070 0.313844 0.106 Uiso 0.515(8) 1 calc R U P G 1
H14D H 0.635015 0.512689 0.280655 0.106 Uiso 0.515(8) 1 calc R U P G 1
C142 C 0.615(3) 0.5560(6) 0.3178(10) 0.067(2) Uani 0.515(8) 1 d D U P G 1
H1ZE H 0.610003 0.548837 0.343648 0.080 Uiso 0.515(8) 1 calc R U P G 1
H1ZF H 0.705429 0.561646 0.308387 0.080 Uiso 0.515(8) 1 calc R U P G 1
C143 C 0.7012(4) 0.66543(11) 0.28030(10) 0.0638(10) Uani 1 1 d . . . . .
H14E H 0.640173 0.658093 0.263808 0.077 Uiso 1 1 calc R U . . .
H14F H 0.761344 0.643963 0.283435 0.077 Uiso 1 1 calc R U . . .
C144 C 0.7737(4) 0.70013(13) 0.26570(13) 0.0809(14) Uani 1 1 d . . . . .
H14I H 0.781566 0.701869 0.239145 0.097 Uiso 1 1 calc R U . . .
H14J H 0.860857 0.700060 0.273253 0.097 Uiso 1 1 calc R U . . .
C145 C 0.6926(4) 0.73218(10) 0.28183(10) 0.0565(8) Uani 1 1 d . . . . .
H1ZA H 0.745636 0.754565 0.284419 0.068 Uiso 1 1 calc R U . . .
H1ZB H 0.623676 0.739570 0.267078 0.068 Uiso 1 1 calc R U . . .
C146 C 0.6382(4) 0.71562(10) 0.31752(10) 0.0588(9) Uani 1 1 d . . . . .
H1ZC H 0.693196 0.721707 0.336004 0.071 Uiso 1 1 calc R U . . .
H1ZD H 0.550645 0.726010 0.324659 0.071 Uiso 1 1 calc R U . . .
C147 C 0.8135(4) 0.62928(17) 0.37311(15) 0.0958(17) Uani 1 1 d D U . . .
H14M H 0.807837 0.655665 0.363454 0.115 Uiso 1 1 calc R U . H 1
H14N H 0.864204 0.613865 0.354768 0.115 Uiso 1 1 calc R U . H 1
C148 C 0.8752(8) 0.6278(2) 0.4085(2) 0.076(2) Uani 0.544(6) 1 d D U P I 1
H14G H 0.970335 0.626575 0.403813 0.091 Uiso 0.544(6) 1 calc R U P I 1
H14H H 0.848551 0.649868 0.423218 0.091 Uiso 0.544(6) 1 calc R U P I 1
C149 C 0.8208(4) 0.59156(14) 0.42614(13) 0.0744(11) Uani 1 1 d D U . . .
H14K H 0.882760 0.570310 0.421426 0.089 Uiso 1 1 calc R U . I 1
H14L H 0.801196 0.594040 0.452428 0.089 Uiso 1 1 calc R U . I 1
C150 C 0.7023(4) 0.58500(12) 0.41014(13) 0.0693(11) Uani 1 1 d . U . . .
H15G H 0.706698 0.559832 0.399381 0.083 Uiso 1 1 calc R U . . .
H15H H 0.626800 0.585616 0.428883 0.083 Uiso 1 1 calc R U . . .
C151 C 0.5628(4) 0.69634(13) 0.41828(11) 0.0695(11) Uani 1 1 d . . . . .
H15E H 0.635016 0.708546 0.402649 0.083 Uiso 1 1 calc R U . . .
H15F H 0.597822 0.675038 0.432183 0.083 Uiso 1 1 calc R U . . .
C152 C 0.4952(5) 0.72432(13) 0.44308(14) 0.0855(15) Uani 1 1 d . . . . .
H15M H 0.518969 0.720294 0.467645 0.103 Uiso 1 1 calc R U . . .
H15N H 0.516629 0.750573 0.434466 0.103 Uiso 1 1 calc R U . . .
C153 C 0.3585(6) 0.71706(15) 0.44250(13) 0.0878(15) Uani 1 1 d . . . . .
H15Q H 0.306049 0.740382 0.446881 0.105 Uiso 1 1 calc R U . . .
H15R H 0.327348 0.697198 0.460727 0.105 Uiso 1 1 calc R U . . .
C154 C 0.3542(4) 0.70368(12) 0.40426(12) 0.0675(10) Uani 1 1 d . . . . .
H15C H 0.278509 0.687551 0.403272 0.081 Uiso 1 1 calc R U . . .
H15D H 0.350954 0.725485 0.386970 0.081 Uiso 1 1 calc R U . . .
C155 C 0.3034(4) 0.56142(11) 0.38974(11) 0.0644(10) Uani 1 1 d . . . . .
H15A H 0.369051 0.542755 0.380059 0.077 Uiso 1 1 calc R U . . .
H15B H 0.237538 0.564616 0.373107 0.077 Uiso 1 1 calc R U . . .
C156 C 0.2414(4) 0.54891(12) 0.42787(12) 0.0696(10) Uani 1 1 d . . . . .
H15I H 0.149800 0.556847 0.432054 0.084 Uiso 1 1 calc R U . . .
H15J H 0.247942 0.521113 0.431821 0.084 Uiso 1 1 calc R U . . .
C157 C 0.3226(4) 0.56979(12) 0.45230(11) 0.0678(10) Uani 1 1 d . . . . .
H15K H 0.275745 0.572607 0.476670 0.081 Uiso 1 1 calc R U . . .
H15L H 0.406106 0.556748 0.454100 0.081 Uiso 1 1 calc R U . . .
C158 C 0.3391(5) 0.60581(14) 0.43281(11) 0.0780(12) Uani 1 1 d . . . . .
H15O H 0.413582 0.619303 0.439784 0.094 Uiso 1 1 calc R U . . .
H15P H 0.261122 0.621931 0.437787 0.094 Uiso 1 1 calc R U . . .
C159 C 0.2089(6) 0.6371(2) 0.3270(2) 0.0559(13) Uani 0.544(6) 1 d D . P I 1
H15S H 0.176007 0.628872 0.351921 0.067 Uiso 0.544(6) 1 calc R U P I 1
H15T H 0.227520 0.614359 0.312531 0.067 Uiso 0.544(6) 1 calc R U P I 1
C160 C 0.1096(4) 0.66352(13) 0.31058(11) 0.0678(10) Uani 1 1 d D . . . .
H16A H 0.050670 0.648925 0.297903 0.081 Uiso 1 1 calc R U . I 1
H16B H 0.058317 0.678349 0.329274 0.081 Uiso 1 1 calc R U . I 1
C161 C 0.1941(4) 0.68854(14) 0.28496(11) 0.0719(11) Uani 1 1 d . . . . .
H16E H 0.203272 0.678725 0.260447 0.086 Uiso 1 1 calc R U . . .
H16F H 0.158267 0.714634 0.284207 0.086 Uiso 1 1 calc R U . . .
C162 C 0.3203(4) 0.68783(14) 0.29923(12) 0.0705(11) Uani 1 1 d . . . . .
H16C H 0.390689 0.683042 0.279660 0.085 Uiso 1 1 calc R U . . .
H16D H 0.335218 0.712544 0.309365 0.085 Uiso 1 1 calc R U . . .
C163 C 0.4183(2) 0.65688(7) 0.56110(6) 0.0269(4) Uani 1 1 d . . . . .
C164 C 0.4895(3) 0.68747(8) 0.57048(8) 0.0388(6) Uani 1 1 d . . . . .
H164 H 0.458120 0.701254 0.591048 0.047 Uiso 1 1 calc R U . . .
C165 C 0.6041(3) 0.69790(10) 0.55039(10) 0.0526(9) Uani 1 1 d . . . . .
H165 H 0.650028 0.718945 0.556870 0.063 Uiso 1 1 calc R U . . .
C166 C 0.6516(3) 0.67749(11) 0.52073(12) 0.0656(12) Uani 1 1 d . . . . .
H166 H 0.731478 0.684137 0.507173 0.079 Uiso 1 1 calc R U . . .
C167 C 0.5836(4) 0.64782(11) 0.51099(11) 0.0625(10) Uani 1 1 d . . . . .
H167 H 0.616759 0.633913 0.490657 0.075 Uiso 1 1 calc R U . . .
C168 C 0.4656(3) 0.63765(8) 0.53062(8) 0.0407(6) Uani 1 1 d . . . . .
H168 H 0.417770 0.617553 0.523033 0.049 Uiso 1 1 calc R U . . .
C169 C 0.1427(2) 0.68033(6) 0.57287(6) 0.0233(4) Uani 1 1 d . . . . .
C170 C 0.0140(2) 0.68018(7) 0.58898(6) 0.0276(4) Uani 1 1 d . . . . .
H170 H -0.010960 0.662398 0.608155 0.033 Uiso 1 1 calc R U . . .
C172 C -0.0432(3) 0.73126(8) 0.54965(8) 0.0378(6) Uani 1 1 d . . . . .
H172 H -0.105788 0.748360 0.541758 0.045 Uiso 1 1 calc R U . . .
C173 C 0.0830(3) 0.73218(7) 0.53315(7) 0.0357(5) Uani 1 1 d . . . . .
H173 H 0.107164 0.749945 0.513902 0.043 Uiso 1 1 calc R U . . .
C174 C 0.1745(2) 0.70701(7) 0.54483(6) 0.0278(5) Uani 1 1 d . . . . .
H174 H 0.260711 0.708047 0.533404 0.033 Uiso 1 1 calc R U . . .
C175 C 0.2101(2) 0.57097(6) 0.56043(6) 0.0248(4) Uani 1 1 d . . . . .
C176 C 0.3111(2) 0.54371(7) 0.55563(7) 0.0290(5) Uani 1 1 d . . . . .
C177 C 0.2994(3) 0.51227(8) 0.53509(8) 0.0394(6) Uani 1 1 d . . . . .
H177 H 0.367034 0.493922 0.532598 0.047 Uiso 1 1 calc R U . . .
C178 C 0.1919(3) 0.50728(9) 0.51837(9) 0.0471(7) Uani 1 1 d . . . . .
H178 H 0.183513 0.485205 0.505294 0.057 Uiso 1 1 calc R U . . .
C179 C 0.0953(3) 0.53511(9) 0.52089(8) 0.0422(6) Uani 1 1 d . . . . .
H179 H 0.022488 0.532232 0.508575 0.051 Uiso 1 1 calc R U . . .
C180 C 0.1030(2) 0.56708(7) 0.54108(7) 0.0304(5) Uani 1 1 d . . . . .
C181 C 0.0013(2) 0.59822(7) 0.54168(7) 0.0312(5) Uani 1 1 d . . . . .
H181 H 0.003901 0.612355 0.564091 0.037 Uiso 1 1 calc R U . . .
C182 C 0.0337(3) 0.62619(9) 0.50987(8) 0.0441(6) Uani 1 1 d . . . . .
H18G H 0.122336 0.634781 0.509352 0.066 Uiso 1 1 calc R U . . .
H18H H -0.025452 0.648005 0.512335 0.066 Uiso 1 1 calc R U . . .
H18I H 0.024949 0.613728 0.487491 0.066 Uiso 1 1 calc R U . . .
C183 C -0.1361(2) 0.58379(8) 0.54234(8) 0.0394(6) Uani 1 1 d . . . . .
H18A H -0.145769 0.573401 0.519059 0.059 Uiso 1 1 calc R U . . .
H18B H -0.197523 0.604791 0.547081 0.059 Uiso 1 1 calc R U . . .
H18C H -0.152868 0.563965 0.561293 0.059 Uiso 1 1 calc R U . . .
C184 C 0.4327(2) 0.54791(7) 0.57317(7) 0.0315(5) Uani 1 1 d . . . . .
H184 H 0.435639 0.574740 0.580473 0.038 Uiso 1 1 calc R U . . .
C185 C 0.5548(3) 0.54028(9) 0.54703(10) 0.0481(8) Uani 1 1 d . . . . .
H18D H 0.559664 0.513381 0.541534 0.072 Uiso 1 1 calc R U . . .
H18E H 0.630774 0.546952 0.558092 0.072 Uiso 1 1 calc R U . . .
H18F H 0.551961 0.555625 0.524814 0.072 Uiso 1 1 calc R U . . .
C186 C 0.4330(4) 0.52249(9) 0.60692(10) 0.0523(8) Uani 1 1 d . . . . .
H18J H 0.357857 0.528570 0.624154 0.078 Uiso 1 1 calc R U . . .
H18K H 0.511791 0.526636 0.617695 0.078 Uiso 1 1 calc R U . . .
H18L H 0.429710 0.495925 0.600624 0.078 Uiso 1 1 calc R U . . .
C187 C 0.3230(2) 0.66343(6) 0.65749(6) 0.0245(4) Uani 1 1 d . . . . .
C188 C 0.4443(2) 0.65047(7) 0.66704(7) 0.0297(5) Uani 1 1 d . . . . .
C189 C 0.5032(2) 0.66962(8) 0.69217(7) 0.0359(5) Uani 1 1 d . . . . .
H189 H 0.583974 0.660668 0.698298 0.043 Uiso 1 1 calc R U . . .
C190 C 0.4472(3) 0.70122(8) 0.70831(8) 0.0399(6) Uani 1 1 d . . . . .
H190 H 0.488436 0.713872 0.725438 0.048 Uiso 1 1 calc R U . . .
C191 C 0.3297(3) 0.71419(7) 0.69915(7) 0.0343(5) Uani 1 1 d . . . . .
H191 H 0.290897 0.736032 0.710104 0.041 Uiso 1 1 calc R U . . .
C192 C 0.2670(2) 0.69602(6) 0.67428(6) 0.0268(4) Uani 1 1 d . . . . .
C193 C 0.1388(2) 0.71146(7) 0.66494(7) 0.0310(5) Uani 1 1 d . . . . .
H193 H 0.101231 0.691734 0.651181 0.037 Uiso 1 1 calc R U . . .
C194 C 0.1569(3) 0.74698(8) 0.64038(8) 0.0415(6) Uani 1 1 d . . . . .
H19A H 0.195090 0.766874 0.652882 0.062 Uiso 1 1 calc R U . . .
H19B H 0.073220 0.755749 0.633989 0.062 Uiso 1 1 calc R U . . .
H19C H 0.214088 0.741101 0.618511 0.062 Uiso 1 1 calc R U . . .
C195 C 0.0421(3) 0.71879(10) 0.69817(8) 0.0452(7) Uani 1 1 d . . . . .
H19D H 0.035429 0.696047 0.714100 0.068 Uiso 1 1 calc R U . . .
H19E H -0.042405 0.725018 0.690742 0.068 Uiso 1 1 calc R U . . .
H19F H 0.071286 0.739984 0.710942 0.068 Uiso 1 1 calc R U . . .
C196 C 0.5113(3) 0.61539(8) 0.65091(8) 0.0407(6) Uani 1 1 d . . . . .
H196 H 0.457382 0.605876 0.633131 0.049 Uiso 1 1 calc R U . . .
C197 C 0.6433(4) 0.62385(11) 0.63106(10) 0.0624(10) Uani 1 1 d . . . . .
H19J H 0.636156 0.644243 0.612907 0.094 Uiso 1 1 calc R U . . .
H19K H 0.679109 0.601061 0.619293 0.094 Uiso 1 1 calc R U . . .
H19L H 0.700126 0.631722 0.648111 0.094 Uiso 1 1 calc R U . . .
C198 C 0.5191(3) 0.58404(9) 0.67999(10) 0.0503(7) Uani 1 1 d . . . . .
H19G H 0.569063 0.592881 0.698301 0.075 Uiso 1 1 calc R U . . .
H19H H 0.561182 0.561548 0.669122 0.075 Uiso 1 1 calc R U . . .
H19I H 0.432075 0.577622 0.691148 0.075 Uiso 1 1 calc R U . . .
C199 C -0.0010(3) 0.53232(7) 0.66152(8) 0.0376(6) Uani 1 1 d D U . . .
C200 C -0.0645(4) 0.50634(11) 0.69152(11) 0.0509(9) Uani 0.799(3) 1 d D U P J 1
H20A H 0.002412 0.490223 0.701177 0.061 Uiso 0.799(3) 1 calc R U P J 1
H20B H -0.124466 0.489489 0.681607 0.061 Uiso 0.799(3) 1 calc R U P J 1
C201 C -0.1382(5) 0.52799(12) 0.72202(13) 0.0579(14) Uani 0.799(3) 1 d D U P J
1
H20C H -0.175178 0.510184 0.741505 0.070 Uiso 0.799(3) 1 calc R U P J 1
H20D H -0.209321 0.543036 0.713226 0.070 Uiso 0.799(3) 1 calc R U P J 1
C202 C -0.0423(4) 0.55408(12) 0.73581(10) 0.0714(11) Uani 0.799(3) 1 d D U P J
1
H20E H -0.087710 0.568726 0.755609 0.086 Uiso 0.799(3) 1 calc R U P J 1
H20F H 0.024969 0.538361 0.745772 0.086 Uiso 0.799(3) 1 calc R U P J 1
C203 C 0.0223(8) 0.58158(13) 0.70708(13) 0.0449(7) Uani 0.799(3) 1 d D U P J 1
C204 C 0.1358(6) 0.59740(19) 0.72244(15) 0.0667(15) Uani 0.799(3) 1 d D U P J 1
H20G H 0.105257 0.610336 0.744561 0.100 Uiso 0.799(3) 1 calc R U P J 1
H20H H 0.194727 0.576673 0.727780 0.100 Uiso 0.799(3) 1 calc R U P J 1
H20I H 0.181048 0.615429 0.704924 0.100 Uiso 0.799(3) 1 calc R U P J 1
C205 C -0.0680(7) 0.61483(19) 0.6990(3) 0.0636(15) Uani 0.799(3) 1 d D U P J 1
H20J H -0.100895 0.626858 0.721484 0.095 Uiso 0.799(3) 1 calc R U P J 1
H20K H -0.020438 0.633405 0.682613 0.095 Uiso 0.799(3) 1 calc R U P J 1
H20L H -0.140225 0.605375 0.687900 0.095 Uiso 0.799(3) 1 calc R U P J 1
C206 C 0.0900(4) 0.50748(10) 0.63634(12) 0.0491(9) Uani 0.799(3) 1 d D U P J 1
H20M H 0.040888 0.487151 0.627748 0.074 Uiso 0.799(3) 1 calc R U P J 1
H20N H 0.129298 0.523077 0.615804 0.074 Uiso 0.799(3) 1 calc R U P J 1
H20O H 0.157612 0.496447 0.649476 0.074 Uiso 0.799(3) 1 calc R U P J 1
C207 C -0.1031(4) 0.54830(11) 0.63816(12) 0.0491(9) Uani 0.799(3) 1 d D U P J 1
H20P H -0.151069 0.527334 0.630224 0.074 Uiso 0.799(3) 1 calc R U P J 1
H20Q H -0.162684 0.565240 0.652363 0.074 Uiso 0.799(3) 1 calc R U P J 1
H20R H -0.060002 0.562404 0.617142 0.074 Uiso 0.799(3) 1 calc R U P J 1
C208 C 0.1602(3) 1.09223(10) 0.34728(9) 0.0469(7) Uani 1 1 d . . . . .
H20X H 0.118221 1.109635 0.330867 0.056 Uiso 1 1 calc R U . . .
H20Y H 0.112687 1.093539 0.371743 0.056 Uiso 1 1 calc R U . . .
C209 C 0.1630(3) 1.05227(9) 0.33456(8) 0.0447(6) Uani 1 1 d . . . . .
H20V H 0.084781 1.046862 0.323477 0.054 Uiso 1 1 calc R U . . .
H20W H 0.171009 1.033552 0.354518 0.054 Uiso 1 1 calc R U . . .
C210 C 0.2820(3) 1.05217(8) 0.30708(9) 0.0432(6) Uani 1 1 d . . . . .
H21D H 0.322876 1.026688 0.305892 0.052 Uiso 1 1 calc R U . . .
H21E H 0.260781 1.060174 0.282935 0.052 Uiso 1 1 calc R U . . .
C211 C 0.3693(5) 1.19073(12) 0.31680(9) 0.0682(11) Uani 1 1 d . . . . .
H21P H 0.329692 1.166981 0.310803 0.082 Uiso 1 1 calc R U . . .
H21Q H 0.452243 1.193719 0.301121 0.082 Uiso 1 1 calc R U . . .
C212 C 0.2849(5) 1.22250(12) 0.31044(13) 0.0795(13) Uani 1 1 d . . . . .
H21T H 0.196638 1.213755 0.308908 0.095 Uiso 1 1 calc R U . . .
H21U H 0.316793 1.236523 0.287778 0.095 Uiso 1 1 calc R U . . .
C213 C 0.2865(4) 1.24702(9) 0.34183(11) 0.0622(10) Uani 1 1 d . . . . .
H21J H 0.200705 1.247952 0.356331 0.075 Uiso 1 1 calc R U . . .
H21K H 0.312444 1.273115 0.333858 0.075 Uiso 1 1 calc R U . . .
C214 C 0.3859(5) 1.22785(10) 0.36328(11) 0.0679(11) Uani 1 1 d . . . . .
H21N H 0.470962 1.239837 0.357184 0.081 Uiso 1 1 calc R U . . .
H21O H 0.358849 1.229574 0.389405 0.081 Uiso 1 1 calc R U . . .
C215 C 0.6637(3) 1.08171(10) 0.38195(11) 0.0561(8) Uani 1 1 d . . . . .
H21H H 0.609174 1.058933 0.385088 0.067 Uiso 1 1 calc R U . . .
H21I H 0.694192 1.086619 0.405194 0.067 Uiso 1 1 calc R U . . .
C216 C 0.7767(4) 1.07590(13) 0.35330(15) 0.0780(13) Uani 1 1 d . . . . .
H21R H 0.856611 1.085870 0.360683 0.094 Uiso 1 1 calc R U . . .
H21S H 0.789734 1.048700 0.348403 0.094 Uiso 1 1 calc R U . . .
C217 C 0.7406(5) 1.09748(13) 0.32118(14) 0.0825(14) Uani 1 1 d . . . . .
H21V H 0.688401 1.082011 0.307242 0.099 Uiso 1 1 calc R U . . .
H21W H 0.817653 1.106614 0.305341 0.099 Uiso 1 1 calc R U . . .
C218 C 0.6624(3) 1.13008(9) 0.33822(10) 0.0531(8) Uani 1 1 d . . . . .
H21F H 0.719376 1.150328 0.344138 0.064 Uiso 1 1 calc R U . . .
H21G H 0.602919 1.140913 0.321898 0.064 Uiso 1 1 calc R U . . .
C219 C 0.5939(3) 1.17788(12) 0.43376(12) 0.0658(11) Uani 1 1 d . . . . .
H21L H 0.634350 1.184394 0.409039 0.079 Uiso 1 1 calc R U . . .
H21M H 0.640235 1.155731 0.443175 0.079 Uiso 1 1 calc R U . . .
C220 C 0.5992(3) 1.21034(10) 0.45697(10) 0.0556(8) Uani 1 1 d . . . . .
H22O H 0.597811 1.234616 0.442890 0.067 Uiso 1 1 calc R U . . .
H22P H 0.677775 1.209053 0.469113 0.067 Uiso 1 1 calc R U . . .
C221 C 0.4810(3) 1.20640(10) 0.48357(9) 0.0518(8) Uani 1 1 d . . . . .
H22M H 0.447070 1.231510 0.491222 0.062 Uiso 1 1 calc R U . . .
H22N H 0.499079 1.191003 0.505025 0.062 Uiso 1 1 calc R U . . .
C222 C 0.3878(3) 1.18682(9) 0.46356(8) 0.0431(6) Uani 1 1 d . . . . .
H22A H 0.339759 1.167425 0.479407 0.052 Uiso 1 1 calc R U . . .
H22B H 0.325328 1.205342 0.455034 0.052 Uiso 1 1 calc R U . . .
C223 C 0.2937(3) 1.04483(9) 0.43461(10) 0.0517(7) Uani 1 1 d . . . . .
H22I H 0.298594 1.034531 0.410348 0.062 Uiso 1 1 calc R U . . .
H22J H 0.201930 1.048692 0.444043 0.062 Uiso 1 1 calc R U . . .
C224 C 0.3579(4) 1.01775(9) 0.45938(9) 0.0550(8) Uani 1 1 d . . . . .
H22C H 0.294343 1.007838 0.479197 0.066 Uiso 1 1 calc R U . . .
H22D H 0.398471 0.996161 0.446022 0.066 Uiso 1 1 calc R U . . .
C225 C 0.4579(4) 1.04081(9) 0.47375(10) 0.0547(8) Uani 1 1 d . . . . .
H22K H 0.545142 1.035144 0.461491 0.066 Uiso 1 1 calc R U . . .
H22L H 0.456975 1.035948 0.499928 0.066 Uiso 1 1 calc R U . . .
C226 C 0.4177(4) 1.08106(9) 0.46549(9) 0.0521(8) Uani 1 1 d . . . . .
H22E H 0.354699 1.090442 0.485171 0.063 Uiso 1 1 calc R U . . .
H22F H 0.493225 1.097873 0.462282 0.063 Uiso 1 1 calc R U . . .
C227 C 0.0832(3) 1.13119(11) 0.44677(9) 0.0527(8) Uani 1 1 d . . . . .
H22G H 0.131915 1.128918 0.467702 0.063 Uiso 1 1 calc R U . . .
H22H H 0.059555 1.105505 0.440589 0.063 Uiso 1 1 calc R U . . .
C228 C -0.0326(4) 1.15487(12) 0.45505(13) 0.0760(13) Uani 1 1 d . . . . .
H22S H -0.017409 1.175383 0.471117 0.091 Uiso 1 1 calc R U . . .
H22T H -0.106412 1.139606 0.466310 0.091 Uiso 1 1 calc R U . . .
C229 C -0.0551(3) 1.17072(11) 0.41785(12) 0.0633(10) Uani 1 1 d . . . . .
H22Q H -0.100892 1.152407 0.404954 0.076 Uiso 1 1 calc R U . . .
H22R H -0.104668 1.194848 0.419418 0.076 Uiso 1 1 calc R U . . .
C230 C 0.0806(3) 1.17673(8) 0.39989(9) 0.0440(6) Uani 1 1 d . . . . .
H23D H 0.086311 1.172593 0.373829 0.053 Uiso 1 1 calc R U . . .
H23E H 0.108407 1.202824 0.403249 0.053 Uiso 1 1 calc R U . . .
C231 C 1.0015(2) 1.05201(6) 0.16590(6) 0.0258(4) Uani 1 1 d . . . . .
C232 C 0.9803(2) 1.01660(7) 0.18361(6) 0.0293(5) Uani 1 1 d . . . . .
H232 H 0.894474 1.008760 0.191054 0.035 Uiso 1 1 calc R U . . .
C233 C 1.0817(3) 0.99262(7) 0.19060(7) 0.0361(5) Uani 1 1 d . . . . .
H233 H 1.064426 0.968777 0.202704 0.043 Uiso 1 1 calc R U . . .
C234 C 1.2071(3) 1.00327(8) 0.18005(8) 0.0401(6) Uani 1 1 d . . . . .
H234 H 1.276201 0.986909 0.184962 0.048 Uiso 1 1 calc R U . . .
C235 C 1.2320(3) 1.03819(8) 0.16213(8) 0.0397(6) Uani 1 1 d . . . . .
H235 H 1.318244 1.045723 0.154697 0.048 Uiso 1 1 calc R U . . .
C236 C 0.7190(2) 1.06173(6) 0.18015(6) 0.0255(4) Uani 1 1 d . . . . .
C237 C 0.6564(2) 1.03464(7) 0.16298(7) 0.0312(5) Uani 1 1 d . . . . .
H237 H 0.684402 1.030054 0.138459 0.037 Uiso 1 1 calc R U . . .
C238 C 0.5539(2) 1.01416(8) 0.18098(8) 0.0369(6) Uani 1 1 d . . . . .
H238 H 0.512700 0.995911 0.168645 0.044 Uiso 1 1 calc R U . . .
C239 C 0.5119(3) 1.02020(8) 0.21644(8) 0.0389(6) Uani 1 1 d . . . . .
H239 H 0.441117 1.006455 0.228603 0.047 Uiso 1 1 calc R U . . .
C240 C 0.5734(3) 1.04640(9) 0.23429(8) 0.0452(7) Uani 1 1 d . . . . .
H240 H 0.545885 1.050325 0.258965 0.054 Uiso 1 1 calc R U . . .
C241 C 0.6756(3) 1.06712(8) 0.21632(7) 0.0374(6) Uani 1 1 d . . . . .
H241 H 0.716399 1.085238 0.228893 0.045 Uiso 1 1 calc R U . . .
C242 C 0.8595(3) 1.14852(6) 0.20523(6) 0.0301(5) Uani 1 1 d . . . . .
C243 C 0.9476(3) 1.14908(7) 0.23095(7) 0.0364(6) Uani 1 1 d . . . . .
C244 C 0.9157(4) 1.16977(8) 0.26202(8) 0.0546(9) Uani 1 1 d . . . . .
H244 H 0.974850 1.170304 0.279154 0.066 Uiso 1 1 calc R U . . .
C245 C 0.8016(5) 1.18914(9) 0.26817(8) 0.0650(11) Uani 1 1 d . . . . .
H245 H 0.782035 1.202932 0.289398 0.078 Uiso 1 1 calc R U . . .
C246 C 0.7156(4) 1.18865(9) 0.24369(9) 0.0575(9) Uani 1 1 d . . . . .
H246 H 0.636639 1.202321 0.248188 0.069 Uiso 1 1 calc R U . . .
C247 C 0.7410(3) 1.16851(7) 0.21218(8) 0.0413(6) Uani 1 1 d . . . . .
C248 C 0.6428(3) 1.16830(9) 0.18617(10) 0.0508(7) Uani 1 1 d . . . . .
H248 H 0.666051 1.146700 0.170106 0.061 Uiso 1 1 calc R U . . .
C249 C 0.5047(4) 1.16172(14) 0.20413(14) 0.0810(13) Uani 1 1 d . . . . .
H24A H 0.502846 1.139100 0.220169 0.122 Uiso 1 1 calc R U . . .
H24B H 0.448389 1.158123 0.185659 0.122 Uiso 1 1 calc R U . . .
H24C H 0.474639 1.183740 0.218048 0.122 Uiso 1 1 calc R U . . .
C250 C 0.6475(4) 1.20422(12) 0.16218(12) 0.0691(10) Uani 1 1 d . . . . .
H25G H 0.633398 1.226363 0.177136 0.104 Uiso 1 1 calc R U . . .
H25H H 0.580294 1.203466 0.146336 0.104 Uiso 1 1 calc R U . . .
H25I H 0.732002 1.205942 0.147647 0.104 Uiso 1 1 calc R U . . .
C251 C 1.0699(3) 1.12573(9) 0.22581(7) 0.0408(6) Uani 1 1 d . . . . .
H251 H 1.090690 1.121516 0.199529 0.049 Uiso 1 1 calc R U . . .
C252 C 1.1869(4) 1.14394(13) 0.23821(11) 0.0708(11) Uani 1 1 d . . . . .
H25D H 1.200997 1.168871 0.226066 0.106 Uiso 1 1 calc R U . . .
H25E H 1.263088 1.127791 0.232265 0.106 Uiso 1 1 calc R U . . .
H25F H 1.171762 1.146843 0.264243 0.106 Uiso 1 1 calc R U . . .
C253 C 1.0475(3) 1.08679(9) 0.24502(7) 0.0418(6) Uani 1 1 d . . . . .
H25A H 1.036991 1.089691 0.271064 0.063 Uiso 1 1 calc R U . . .
H25B H 1.121498 1.070116 0.238130 0.063 Uiso 1 1 calc R U . . .
H25C H 0.969555 1.075716 0.238120 0.063 Uiso 1 1 calc R U . . .
C254 C 0.8300(2) 1.08433(6) 0.08286(6) 0.0273(5) Uani 1 1 d . . . . .
C255 C 0.9074(3) 1.05809(7) 0.06156(7) 0.0335(5) Uani 1 1 d . . . . .
C256 C 0.8646(3) 1.04475(9) 0.03083(8) 0.0461(7) Uani 1 1 d . . . . .
H256 H 0.916719 1.027084 0.016915 0.055 Uiso 1 1 calc R U . . .
C257 C 0.7483(3) 1.05651(10) 0.02000(8) 0.0533(8) Uani 1 1 d . . . . .
H257 H 0.720856 1.047093 -0.001050 0.064 Uiso 1 1 calc R U . . .
C258 C 0.6730(3) 1.08219(9) 0.04035(8) 0.0472(7) Uani 1 1 d . . . . .
H258 H 0.593463 1.090482 0.032918 0.057 Uiso 1 1 calc R U . . .
C259 C 0.7105(3) 1.09625(7) 0.07144(7) 0.0352(5) Uani 1 1 d . . . . .
C260 C 0.6223(3) 1.12417(9) 0.09259(10) 0.0483(7) Uani 1 1 d . . . . .
H260 H 0.669088 1.133328 0.112123 0.058 Uiso 1 1 calc R U . . .
C261 C 0.5887(5) 1.15893(12) 0.06953(17) 0.0927(18) Uani 1 1 d . . . . .
H26R H 0.668053 1.170021 0.057083 0.139 Uiso 1 1 calc R U . . .
H26S H 0.542457 1.177717 0.084976 0.139 Uiso 1 1 calc R U . . .
H26T H 0.534214 1.151241 0.051818 0.139 Uiso 1 1 calc R U . . .
C262 C 0.4990(4) 1.10681(12) 0.11007(14) 0.0789(14) Uani 1 1 d . . . . .
H26O H 0.448877 1.098673 0.091501 0.118 Uiso 1 1 calc R U . . .
H26P H 0.449061 1.125559 0.124746 0.118 Uiso 1 1 calc R U . . .
H26Q H 0.518564 1.084874 0.125355 0.118 Uiso 1 1 calc R U . . .
C263 C 1.0359(3) 1.04440(7) 0.07167(7) 0.0363(5) Uani 1 1 d . . . . .
H263 H 1.056820 1.060216 0.091569 0.044 Uiso 1 1 calc R U . . .
C264 C 1.0293(4) 1.00313(9) 0.08596(9) 0.0532(8) Uani 1 1 d . . . . .
H26F H 0.959308 1.000546 0.105835 0.080 Uiso 1 1 calc R U . . .
H26G H 1.111112 0.995780 0.094524 0.080 Uiso 1 1 calc R U . . .
H26H H 1.013321 0.986691 0.066671 0.080 Uiso 1 1 calc R U . . .
C265 C 1.1453(3) 1.04908(9) 0.04064(9) 0.0481(7) Uani 1 1 d . . . . .
H26I H 1.134439 1.031055 0.022154 0.072 Uiso 1 1 calc R U . . .
H26J H 1.228096 1.044206 0.049655 0.072 Uiso 1 1 calc R U . . .
H26K H 1.143448 1.074956 0.030283 0.072 Uiso 1 1 calc R U . . .
C266 C 1.1001(3) 1.21481(7) 0.12069(7) 0.0326(5) Uani 1 1 d . . . . .
C267 C 1.0128(3) 1.22749(8) 0.15382(8) 0.0475(7) Uani 1 1 d . . . . .
H26A H 0.937598 1.241033 0.146354 0.071 Uiso 1 1 calc R U . . .
H26B H 1.060345 1.244332 0.167348 0.071 Uiso 1 1 calc R U . . .
H26C H 0.984509 1.205269 0.169047 0.071 Uiso 1 1 calc R U . . .
C268 C 1.2132(3) 1.19215(9) 0.13357(9) 0.0497(7) Uani 1 1 d . . . . .
H26L H 1.180940 1.169103 0.146846 0.075 Uiso 1 1 calc R U . . .
H26M H 1.256700 1.207631 0.149302 0.075 Uiso 1 1 calc R U . . .
H26N H 1.274247 1.185273 0.112770 0.075 Uiso 1 1 calc R U . . .
C269 C 1.1508(3) 1.25079(8) 0.09931(8) 0.0461(7) Uani 1 1 d . . . . .
H26D H 1.077763 1.268432 0.096753 0.055 Uiso 1 1 calc R U . . .
H26E H 1.211374 1.263512 0.112958 0.055 Uiso 1 1 calc R U . . .
C270 C 1.2187(4) 1.24245(10) 0.06231(9) 0.0581(9) Uani 1 1 d . . . . .
H27C H 1.293615 1.225378 0.064391 0.070 Uiso 1 1 calc R U . . .
H27D H 1.249840 1.266230 0.049537 0.070 Uiso 1 1 calc R U . . .
C271 C 1.1226(4) 1.22366(10) 0.04173(8) 0.0559(9) Uani 1 1 d . . . . .
H27A H 1.165557 1.217427 0.017627 0.067 Uiso 1 1 calc R U . . .
H27B H 1.051140 1.241685 0.038474 0.067 Uiso 1 1 calc R U . . .
C272 C 1.0673(3) 1.18724(8) 0.06135(7) 0.0473(7) Uani 1 1 d . . . . .
C273 C 1.1662(5) 1.15509(10) 0.05526(10) 0.0712(12) Uani 1 1 d . . . . .
H27H H 1.246954 1.162370 0.063558 0.107 Uiso 1 1 calc R U . . .
H27I H 1.181831 1.150066 0.029597 0.107 Uiso 1 1 calc R U . . .
H27J H 1.133340 1.132206 0.068720 0.107 Uiso 1 1 calc R U . . .
C274 C 0.9480(5) 1.17678(11) 0.04375(9) 0.0708(12) Uani 1 1 d . . . . .
H27E H 0.918243 1.151652 0.052858 0.106 Uiso 1 1 calc R U . . .
H27F H 0.970700 1.176511 0.017632 0.106 Uiso 1 1 calc R U . . .
H27G H 0.879199 1.195532 0.049594 0.106 Uiso 1 1 calc R U . . .
C275 C 1.1305(2) 1.06184(7) 0.15524(7) 0.0322(5) Uani 1 1 d . . . . .
H275 H 1.148616 1.085507 0.142878 0.039 Uiso 1 1 calc R U . . .
C939 C 0.4333(10) 0.5786(3) 0.2904(2) 0.0708(17) Uani 0.485(8) 1 d D . P G 2
H93C H 0.418576 0.600237 0.273829 0.085 Uiso 0.485(8) 1 calc R U P G 2
H93D H 0.351713 0.573602 0.306228 0.085 Uiso 0.485(8) 1 calc R U P G 2
C941 C 0.529(2) 0.5252(8) 0.3011(7) 0.089(4) Uani 0.485(8) 1 d D . P G 2
H94A H 0.579229 0.502121 0.294098 0.106 Uiso 0.485(8) 1 calc R U P G 2
H94B H 0.459007 0.518162 0.320520 0.106 Uiso 0.485(8) 1 calc R U P G 2
C942 C 0.615(3) 0.5552(6) 0.3133(11) 0.067(2) Uani 0.485(8) 1 d D . P G 2
H94C H 0.636151 0.549179 0.337882 0.080 Uiso 0.485(8) 1 calc R U P G 2
H94D H 0.695364 0.558196 0.296619 0.080 Uiso 0.485(8) 1 calc R U P G 2
C940 C 0.473(3) 0.5437(4) 0.2689(5) 0.099(3) Uani 0.485(8) 1 d D . P G 2
H94E H 0.538698 0.548894 0.247958 0.118 Uiso 0.485(8) 1 calc R U P G 2
H94F H 0.399638 0.529892 0.261819 0.118 Uiso 0.485(8) 1 calc R U P G 2
C948 C 0.9082(7) 0.6092(3) 0.3942(3) 0.076(2) Uani 0.456(6) 1 d D . P I 2
H94G H 0.969132 0.627154 0.402194 0.091 Uiso 0.456(6) 1 calc R U P I 2
H94H H 0.957255 0.589518 0.379986 0.091 Uiso 0.456(6) 1 calc R U P I 2
C962 C 0.4094(12) 0.1765(4) -0.0361(4) 0.0664(18) Uani 0.369(11) 1 d D . P B 2
H96A H 0.356004 0.161242 -0.017285 0.080 Uiso 0.369(11) 1 calc R U P B 2
H96B H 0.352500 0.192227 -0.049938 0.080 Uiso 0.369(11) 1 calc R U P B 2
C965 C 0.6250(11) 0.1525(5) -0.0519(7) 0.0616(19) Uani 0.369(11) 1 d D . P B 2
H96C H 0.684939 0.154349 -0.074445 0.074 Uiso 0.369(11) 1 calc R U P B 2
H96D H 0.644781 0.128823 -0.038545 0.074 Uiso 0.369(11) 1 calc R U P B 2
C964 C 0.6405(13) 0.1861(4) -0.0295(4) 0.0607(17) Uani 0.369(11) 1 d D . P B 2
H96E H 0.694794 0.205549 -0.043428 0.073 Uiso 0.369(11) 1 calc R U P B 2
H96F H 0.679771 0.178361 -0.007672 0.073 Uiso 0.369(11) 1 calc R U P B 2
C963 C 0.5042(13) 0.2008(5) -0.0198(5) 0.0638(16) Uani 0.369(11) 1 d D . P B 2
H96G H 0.497511 0.227341 -0.028923 0.077 Uiso 0.369(11) 1 calc R U P B 2
H96H H 0.482556 0.200289 0.006642 0.077 Uiso 0.369(11) 1 calc R U P B 2
C91 C 0.4296(9) 0.47696(18) 0.1972(2) 0.0720(18) Uani 0.702(10) 1 d D U P K 1
H91A H 0.473806 0.493790 0.178007 0.086 Uiso 0.702(10) 1 calc R U P K 1
H91B H 0.357875 0.491210 0.210607 0.086 Uiso 0.702(10) 1 calc R U P K 1
C93 C 0.5711(8) 0.4239(2) 0.2073(2) 0.0774(18) Uani 0.702(10) 1 d D U P K 1
H93A H 0.658552 0.426424 0.194018 0.093 Uiso 0.702(10) 1 calc R U P K 1
H93B H 0.573835 0.404598 0.227111 0.093 Uiso 0.702(10) 1 calc R U P K 1
C90 C 0.3808(9) 0.44167(19) 0.1818(4) 0.0668(17) Uani 0.702(10) 1 d D U P K 1
H90A H 0.299604 0.433166 0.196004 0.080 Uiso 0.702(10) 1 calc R U P K 1
H90B H 0.365126 0.446784 0.156584 0.080 Uiso 0.702(10) 1 calc R U P K 1
C92 C 0.5217(9) 0.4618(2) 0.2219(2) 0.086(2) Uani 0.702(10) 1 d D U P K 1
H92A H 0.477399 0.458295 0.246731 0.103 Uiso 0.702(10) 1 calc R U P K 1
H92B H 0.593803 0.479461 0.222148 0.103 Uiso 0.702(10) 1 calc R U P K 1
C959 C 0.1833(8) 0.6518(3) 0.3405(2) 0.0559(13) Uani 0.456(6) 1 d D . P I 2
H95A H 0.156828 0.667086 0.361737 0.067 Uiso 0.456(6) 1 calc R U P I 2
H95B H 0.169925 0.624722 0.347324 0.067 Uiso 0.456(6) 1 calc R U P I 2
C981 C 0.6976(7) 0.3240(4) 0.2067(3) 0.0603(19) Uani 0.492(13) 1 d D . P D 2
H98A H 0.636602 0.303028 0.205937 0.072 Uiso 0.492(13) 1 calc R U P D 2
H98B H 0.667679 0.339415 0.227604 0.072 Uiso 0.492(13) 1 calc R U P D 2
C983 C 0.1205(9) 0.3893(4) 0.1056(3) 0.0806(19) Uani 0.369(9) 1 d D . P F 2
H98C H 0.047738 0.375239 0.098419 0.097 Uiso 0.369(9) 1 calc R U P F 2
H98D H 0.087576 0.406783 0.124751 0.097 Uiso 0.369(9) 1 calc R U P F 2
C44A C 0.9847(13) 0.4672(4) -0.1203(2) 0.042(3) Uiso 0.219(3) 1 d D . P A 2
H44D H 1.037337 0.488518 -0.115343 0.063 Uiso 0.219(3) 1 calc R U P A 2
H44E H 0.894889 0.471838 -0.110391 0.063 Uiso 0.219(3) 1 calc R U P A 2
H44F H 1.016301 0.443873 -0.109197 0.063 Uiso 0.219(3) 1 calc R U P A 2
C39A C 1.160(2) 0.4577(5) -0.2174(5) 0.0574(13) Uani 0.219(3) 1 d D . P A 2
H39C H 1.253961 0.458445 -0.225348 0.069 Uiso 0.219(3) 1 calc R U P A 2
H39D H 1.117142 0.476233 -0.232471 0.069 Uiso 0.219(3) 1 calc R U P A 2
C45A C 0.9130(12) 0.4961(3) -0.1752(4) 0.0513(9) Uani 0.219(3) 1 d D . P A 2
H45D H 0.948570 0.520334 -0.169788 0.077 Uiso 0.219(3) 1 calc R U P A 2
H45E H 0.916632 0.494246 -0.201250 0.077 Uiso 0.219(3) 1 calc R U P A 2
H45F H 0.823403 0.494404 -0.164022 0.077 Uiso 0.219(3) 1 calc R U P A 2
C43A C 0.9590(18) 0.3695(3) -0.2047(4) 0.0605(11) Uani 0.219(3) 1 d D . P A 2
H43D H 0.996174 0.360429 -0.228166 0.091 Uiso 0.219(3) 1 calc R U P A 2
H43E H 1.005891 0.357968 -0.185962 0.091 Uiso 0.219(3) 1 calc R U P A 2
H43F H 0.868229 0.362379 -0.199998 0.091 Uiso 0.219(3) 1 calc R U P A 2
C38A C 1.1334(10) 0.4681(4) -0.1781(4) 0.0522(9) Uani 0.219(3) 1 d D . P A 2
H38C H 1.157302 0.494867 -0.176396 0.063 Uiso 0.219(3) 1 calc R U P A 2
H38D H 1.190447 0.452413 -0.164207 0.063 Uiso 0.219(3) 1 calc R U P A 2
C40A C 1.1105(10) 0.4180(4) -0.2218(4) 0.0573(10) Uani 0.219(3) 1 d D . P A 2
H40C H 1.165726 0.399214 -0.210534 0.069 Uiso 0.219(3) 1 calc R U P A 2
H40D H 1.117361 0.413038 -0.247692 0.069 Uiso 0.219(3) 1 calc R U P A 2
C42A C 0.8843(15) 0.4280(5) -0.2324(3) 0.0659(12) Uani 0.219(3) 1 d D . P A 2
H42D H 0.911100 0.416375 -0.255503 0.099 Uiso 0.219(3) 1 calc R U P A 2
H42E H 0.794370 0.421761 -0.224145 0.099 Uiso 0.219(3) 1 calc R U P A 2
H42F H 0.892941 0.455528 -0.235396 0.099 Uiso 0.219(3) 1 calc R U P A 2
C901 C -0.1588(16) 0.5387(7) 0.7201(5) 0.0579(14) Uani 0.201(3) 1 d D . P J 2
H90C H -0.188959 0.515942 0.734779 0.070 Uiso 0.201(3) 1 calc R U P J 2
H90D H -0.228786 0.557990 0.723344 0.070 Uiso 0.201(3) 1 calc R U P J 2
C907 C 0.0045(15) 0.5299(4) 0.6218(2) 0.0491(9) Uani 0.201(3) 1 d D . P J 2
H90E H -0.048567 0.508830 0.616367 0.074 Uiso 0.201(3) 1 calc R U P J 2
H90F H -0.028235 0.553615 0.611706 0.074 Uiso 0.201(3) 1 calc R U P J 2
H90G H 0.093745 0.525617 0.611203 0.074 Uiso 0.201(3) 1 calc R U P J 2
C900 C -0.1411(10) 0.5282(4) 0.6806(4) 0.0509(9) Uani 0.201(3) 1 d D . P J 2
H90H H -0.198805 0.544529 0.667514 0.061 Uiso 0.201(3) 1 calc R U P J 2
H90I H -0.167986 0.501679 0.679186 0.061 Uiso 0.201(3) 1 calc R U P J 2
C902 C -0.0423(4) 0.55408(12) 0.73581(10) 0.0714(11) Uani 0.201(3) 1 d D . P J
2
H90J H -0.070861 0.566969 0.758412 0.086 Uiso 0.201(3) 1 calc R U P J 2
H90K H 0.017292 0.533080 0.741019 0.086 Uiso 0.201(3) 1 calc R U P J 2
C906 C 0.0733(13) 0.4987(3) 0.6769(4) 0.0491(9) Uani 0.201(3) 1 d D . P J 2
H90L H 0.035939 0.474902 0.670938 0.074 Uiso 0.201(3) 1 calc R U P J 2
H90M H 0.163862 0.499633 0.666398 0.074 Uiso 0.201(3) 1 calc R U P J 2
H90N H 0.067347 0.500207 0.703016 0.074 Uiso 0.201(3) 1 calc R U P J 2
C903 C 0.025(3) 0.5822(4) 0.7076(4) 0.0449(7) Uani 0.201(3) 1 d D . P J 2
C904 C 0.120(3) 0.6118(7) 0.7170(7) 0.0667(15) Uani 0.201(3) 1 d D . P J 2
H2GG H 0.083990 0.623898 0.739126 0.100 Uiso 0.201(3) 1 calc R U P J 2
H2HH H 0.201930 0.599315 0.720488 0.100 Uiso 0.201(3) 1 calc R U P J 2
H2II H 0.133943 0.630949 0.697354 0.100 Uiso 0.201(3) 1 calc R U P J 2
C905 C -0.093(3) 0.6067(10) 0.7007(13) 0.0636(15) Uani 0.201(3) 1 d D . P J 2
H2JJ H -0.125616 0.619755 0.722545 0.095 Uiso 0.201(3) 1 calc R U P J 2
H2KK H -0.067491 0.625487 0.681200 0.095 Uiso 0.201(3) 1 calc R U P J 2
H2LL H -0.159788 0.590566 0.693816 0.095 Uiso 0.201(3) 1 calc R U P J 2
C991 C 0.496(2) 0.4755(5) 0.1960(5) 0.0720(18) Uani 0.298(10) 1 d D . P K 2
H99A H 0.554253 0.487221 0.176057 0.086 Uiso 0.298(10) 1 calc R U P K 2
H99B H 0.444799 0.495830 0.208888 0.086 Uiso 0.298(10) 1 calc R U P K 2
C993 C 0.508(2) 0.4145(4) 0.2199(3) 0.0774(18) Uani 0.298(10) 1 d D . P K 2
H99C H 0.566495 0.393464 0.225507 0.093 Uiso 0.298(10) 1 calc R U P K 2
H99D H 0.427514 0.412768 0.236961 0.093 Uiso 0.298(10) 1 calc R U P K 2
C990 C 0.406(2) 0.4477(4) 0.1816(11) 0.0668(17) Uani 0.298(10) 1 d D . P K 2
H99E H 0.321790 0.445818 0.196992 0.080 Uiso 0.298(10) 1 calc R U P K 2
H99F H 0.391354 0.454593 0.156615 0.080 Uiso 0.298(10) 1 calc R U P K 2
C992 C 0.572(2) 0.4529(5) 0.2215(6) 0.086(2) Uani 0.298(10) 1 d D . P K 2
H99G H 0.558812 0.462718 0.245996 0.103 Uiso 0.298(10) 1 calc R U P K 2
H99H H 0.664590 0.451888 0.212549 0.103 Uiso 0.298(10) 1 calc R U P K 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 Si1 2.6354(6) . ?
Zn1 N1 1.9997(19) . ?
Zn1 N2 1.9976(19) . ?
Zn1 N3 1.887(2) . ?
Zn2 Si2 2.6237(6) . ?
Zn2 N4 1.9928(18) . ?
Zn2 N5 1.9996(17) . ?
Zn2 N6 1.8752(19) . ?
Zn3 Si3 2.6357(6) . ?
Zn3 N7 1.9960(18) . ?
Zn3 N8 1.9985(19) . ?
Zn3 N9 1.887(2) . ?
Zn4 Si4 2.6269(6) . ?
Zn4 N10 1.9814(19) . ?
Zn4 N11 2.0080(18) . ?
Zn4 N12 1.8887(19) . ?
Na1 O1 2.394(2) . ?
Na1 O2 2.390(2) . ?
Na1 O3 2.375(2) . ?
Na1 O4 2.399(2) . ?
Na1 O5 2.412(2) . ?
Na1 O6 2.356(2) . ?
Na2 O7 2.417(2) . ?
Na2 O8 2.351(3) . ?
Na2 O9 2.406(3) . ?
Na2 O10 2.486(3) . ?
Na2 O11 2.371(2) . ?
Na2 O12 2.374(2) . ?
Na3 O13 2.335(2) . ?
Na3 O14 2.366(2) . ?
Na3 O15 2.448(3) . ?
Na3 O16 2.354(2) . ?
Na3 O17 2.369(3) . ?
Na3 O18 2.428(3) . ?
Na4 O19 2.324(2) . ?
Na4 O20 2.386(2) . ?
Na4 O21 2.414(2) . ?
Na4 O22 2.337(2) . ?
Na4 O23 2.383(2) . ?
Na4 O24 2.408(2) . ?
Si1 N1 1.7027(19) . ?
Si1 N2 1.6974(18) . ?
Si1 C1 1.884(2) . ?
Si1 C7 1.896(2) . ?
Si2 N4 1.7053(18) . ?
Si2 N5 1.6927(19) . ?
Si2 C94 1.893(2) . ?
Si2 C100 1.894(2) . ?
Si3 N7 1.6996(18) . ?
Si3 N8 1.7014(19) . ?
Si3 C163 1.887(2) . ?
Si3 C169 1.900(2) . ?
Si4 N10 1.7015(19) . ?
Si4 N11 1.7073(19) . ?
Si4 C231 1.903(2) . ?
Si4 C236 1.886(2) . ?
O1 C46 1.442(4) . ?
O1 C49 1.438(3) . ?
O2 C50 1.427(5) . ?
O2 C53 1.438(4) . ?
O3 C54 1.433(4) . ?
O3 C57 1.403(5) . ?
O4 C58 1.419(5) . ?
O4 C61 1.419(4) . ?
O5 C62 1.430(6) . ?
O5 C65 1.448(6) . ?
O5 C962 1.471(8) . ?
O5 C965 1.425(9) . ?
O6 C66 1.430(3) . ?
O6 C69 1.429(4) . ?
O7 C70 1.418(5) . ?
O7 C73 1.424(5) . ?
O8 C74 1.419(5) . ?
O8 C77 1.435(5) . ?
O9 C78 1.427(4) . ?
O9 C81 1.445(8) . ?
O9 C981 1.446(10) . ?
O10 C82 1.419(5) . ?
O10 C85 1.425(5) . ?
O11 C86 1.433(4) . ?
O11 C89 1.434(4) . ?
O12 C93 1.445(6) . ?
O12 C90 1.436(6) . ?
O12 C993 1.429(9) . ?
O12 C990 1.433(10) . ?
O13 C139 1.443(6) . ?
O13 C142 1.427(8) . ?
O13 C939 1.470(7) . ?
O13 C942 1.428(8) . ?
O14 C143 1.430(4) . ?
O14 C146 1.433(4) . ?
O15 C147 1.414(5) . ?
O15 C150 1.435(5) . ?
O16 C151 1.440(4) . ?
O16 C154 1.409(4) . ?
O17 C155 1.439(4) . ?
O17 C158 1.455(5) . ?
O18 C159 1.388(8) . ?
O18 C162 1.412(5) . ?
O18 C959 1.469(9) . ?
O19 C049 1.435(3) . ?
O19 C208 1.430(3) . ?
O20 C211 1.407(4) . ?
O20 C214 1.453(4) . ?
O21 C215 1.426(4) . ?
O21 C218 1.430(4) . ?
O22 C219 1.428(4) . ?
O22 C222 1.424(3) . ?
O23 C223 1.434(4) . ?
O23 C226 1.425(4) . ?
O24 C227 1.437(3) . ?
O24 C230 1.432(3) . ?
N1 C25 1.397(3) . ?
N2 C13 1.391(3) . ?
N3 C37 1.464(3) . ?
N3 C41 1.471(3) . ?
N4 C118 1.394(3) . ?
N5 C106 1.395(3) . ?
N6 C130 1.459(3) . ?
N6 C134 1.471(3) . ?
N7 C175 1.389(3) . ?
N8 C187 1.391(3) . ?
N9 C199 1.470(3) . ?
N9 C203 1.467(5) . ?
N9 C903 1.485(10) . ?
N10 C242 1.394(3) . ?
N11 C254 1.395(3) . ?
N12 C266 1.481(3) . ?
N12 C272 1.468(3) . ?
C1 C2 1.401(4) . ?
C1 C6 1.391(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(5) . ?
C02G H02G 0.9500 . ?
C02G C170 1.387(3) . ?
C02G C172 1.388(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.352(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(3) . ?
C7 C12 1.404(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.426(3) . ?
C13 C18 1.414(3) . ?
C14 C15 1.393(3) . ?
C14 C22 1.520(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(4) . ?
C18 C19 1.517(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.526(4) . ?
C19 C21 1.530(3) . ?
C20 H20S 0.9800 . ?
C20 H20T 0.9800 . ?
C20 H20U 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.532(4) . ?
C22 C24 1.524(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25 C26 1.419(3) . ?
C25 C30 1.422(3) . ?
C26 C27 1.399(3) . ?
C26 C34 1.522(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.398(3) . ?
C30 C31 1.513(4) . ?
C31 H31 1.0000 . ?
C31 C32 1.521(4) . ?
C31 C33 1.534(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.531(4) . ?
C34 C36 1.516(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.520(4) . ?
C37 C44 1.558(4) . ?
C37 C45 1.540(4) . ?
C37 C44A 1.498(8) . ?
C37 C45A 1.552(9) . ?
C37 C38A 1.548(8) . ?
C41 C40 1.533(4) . ?
C41 C42 1.526(5) . ?
C41 C43 1.536(5) . ?
C41 C43A 1.536(9) . ?
C41 C40A 1.544(9) . ?
C41 C42A 1.529(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.524(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.511(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.510(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.491(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.520(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C049 H04A 0.9900 . ?
C049 H04B 0.9900 . ?
C049 C210 1.510(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.522(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.524(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.491(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.467(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.490(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.594(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.482(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.494(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.480(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.499(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.521(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.500(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.511(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.522(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.523(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.487(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.426(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.489(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.485(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.542(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.526(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.501(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.513(5) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.490(7) . ?
C80 C981 1.515(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.490(7) . ?
C82 C983 1.522(8) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.532(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.477(7) . ?
C84 C983 1.498(8) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.478(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.546(6) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.521(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C94 C95 1.394(3) . ?
C94 C99 1.401(3) . ?
C95 H95 0.9500 . ?
C95 C96 1.397(4) . ?
C96 H96 0.9500 . ?
C96 C97 1.373(4) . ?
C97 H97 0.9500 . ?
C97 C98 1.387(4) . ?
C98 H98 0.9500 . ?
C98 C99 1.389(3) . ?
C99 H99 0.9500 . ?
C100 C101 1.398(3) . ?
C100 C105 1.402(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.397(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.377(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.394(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.384(3) . ?
C105 H105 0.9500 . ?
C106 C107 1.423(3) . ?
C106 C111 1.421(3) . ?
C107 C108 1.398(3) . ?
C107 C115 1.519(3) . ?
C108 H108 0.9500 . ?
C108 C109 1.383(4) . ?
C109 H109 0.9500 . ?
C109 C110 1.380(4) . ?
C110 H110 0.9500 . ?
C110 C111 1.392(3) . ?
C111 C112 1.510(4) . ?
C112 H112 1.0000 . ?
C112 C113 1.530(4) . ?
C112 C114 1.533(4) . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H115 1.0000 . ?
C115 C116 1.525(4) . ?
C115 C117 1.542(4) . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C118 C119 1.419(3) . ?
C118 C123 1.424(3) . ?
C119 C120 1.395(3) . ?
C119 C127 1.521(3) . ?
C120 H120 0.9500 . ?
C120 C121 1.383(4) . ?
C121 H121 0.9500 . ?
C121 C122 1.380(4) . ?
C122 H122 0.9500 . ?
C122 C123 1.397(3) . ?
C123 C124 1.517(3) . ?
C124 H124 1.0000 . ?
C124 C125 1.529(4) . ?
C124 C126 1.519(4) . ?
C125 H12A 0.9800 . ?
C125 H12B 0.9800 . ?
C125 H12C 0.9800 . ?
C126 H12D 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
C127 H127 1.0000 . ?
C127 C128 1.531(4) . ?
C127 C129 1.536(5) . ?
C128 H12J 0.9800 . ?
C128 H12K 0.9800 . ?
C128 H12L 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C130 C131 1.562(4) . ?
C130 C135 1.528(4) . ?
C130 C136 1.519(5) . ?
C131 H13F 0.9900 . ?
C131 H13G 0.9900 . ?
C131 C132 1.525(5) . ?
C132 H13K 0.9900 . ?
C132 H13L 0.9900 . ?
C132 C133 1.490(5) . ?
C133 H13A 0.9900 . ?
C133 H13B 0.9900 . ?
C133 C134 1.535(3) . ?
C134 C137 1.522(4) . ?
C134 C138 1.554(4) . ?
C135 H13C 0.9800 . ?
C135 H13D 0.9800 . ?
C135 H13E 0.9800 . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
C136 H13R 0.9800 . ?
C137 H13M 0.9800 . ?
C137 H13N 0.9800 . ?
C137 H13O 0.9800 . ?
C138 H13H 0.9800 . ?
C138 H13I 0.9800 . ?
C138 H13J 0.9800 . ?
C139 H13S 0.9900 . ?
C139 H13T 0.9900 . ?
C139 C140 1.531(10) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C140 C141 1.531(9) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C141 C142 1.524(9) . ?
C142 H1ZE 0.9900 . ?
C142 H1ZF 0.9900 . ?
C143 H14E 0.9900 . ?
C143 H14F 0.9900 . ?
C143 C144 1.501(5) . ?
C144 H14I 0.9900 . ?
C144 H14J 0.9900 . ?
C144 C145 1.504(6) . ?
C145 H1ZA 0.9900 . ?
C145 H1ZB 0.9900 . ?
C145 C146 1.489(5) . ?
C146 H1ZC 0.9900 . ?
C146 H1ZD 0.9900 . ?
C147 H14M 0.9900 . ?
C147 H14N 0.9900 . ?
C147 C148 1.549(8) . ?
C147 C948 1.497(7) . ?
C148 H14G 0.9900 . ?
C148 H14H 0.9900 . ?
C148 C149 1.505(7) . ?
C149 H14K 0.9900 . ?
C149 H14L 0.9900 . ?
C149 C150 1.473(6) . ?
C149 C948 1.532(8) . ?
C150 H15G 0.9900 . ?
C150 H15H 0.9900 . ?
C151 H15E 0.9900 . ?
C151 H15F 0.9900 . ?
C151 C152 1.493(6) . ?
C152 H15M 0.9900 . ?
C152 H15N 0.9900 . ?
C152 C153 1.462(7) . ?
C153 H15Q 0.9900 . ?
C153 H15R 0.9900 . ?
C153 C154 1.537(6) . ?
C154 H15C 0.9900 . ?
C154 H15D 0.9900 . ?
C155 H15A 0.9900 . ?
C155 H15B 0.9900 . ?
C155 C156 1.546(6) . ?
C156 H15I 0.9900 . ?
C156 H15J 0.9900 . ?
C156 C157 1.545(6) . ?
C157 H15K 0.9900 . ?
C157 H15L 0.9900 . ?
C157 C158 1.444(6) . ?
C158 H15O 0.9900 . ?
C158 H15P 0.9900 . ?
C159 H15S 0.9900 . ?
C159 H15T 0.9900 . ?
C159 C160 1.554(6) . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
C160 C161 1.494(6) . ?
C160 C959 1.483(6) . ?
C161 H16E 0.9900 . ?
C161 H16F 0.9900 . ?
C161 C162 1.488(5) . ?
C162 H16C 0.9900 . ?
C162 H16D 0.9900 . ?
C163 C164 1.406(4) . ?
C163 C168 1.387(4) . ?
C164 H164 0.9500 . ?
C164 C165 1.381(4) . ?
C165 H165 0.9500 . ?
C165 C166 1.386(6) . ?
C166 H166 0.9500 . ?
C166 C167 1.366(6) . ?
C167 H167 0.9500 . ?
C167 C168 1.401(4) . ?
C168 H168 0.9500 . ?
C169 C170 1.405(3) . ?
C169 C174 1.396(3) . ?
C170 H170 0.9500 . ?
C172 H172 0.9500 . ?
C172 C173 1.387(4) . ?
C173 H173 0.9500 . ?
C173 C174 1.395(3) . ?
C174 H174 0.9500 . ?
C175 C176 1.417(3) . ?
C175 C180 1.424(3) . ?
C176 C177 1.395(3) . ?
C176 C184 1.519(3) . ?
C177 H177 0.9500 . ?
C177 C178 1.375(4) . ?
C178 H178 0.9500 . ?
C178 C179 1.396(4) . ?
C179 H179 0.9500 . ?
C179 C180 1.396(4) . ?
C180 C181 1.517(3) . ?
C181 H181 1.0000 . ?
C181 C182 1.527(4) . ?
C181 C183 1.532(3) . ?
C182 H18G 0.9800 . ?
C182 H18H 0.9800 . ?
C182 H18I 0.9800 . ?
C183 H18A 0.9800 . ?
C183 H18B 0.9800 . ?
C183 H18C 0.9800 . ?
C184 H184 1.0000 . ?
C184 C185 1.537(4) . ?
C184 C186 1.524(4) . ?
C185 H18D 0.9800 . ?
C185 H18E 0.9800 . ?
C185 H18F 0.9800 . ?
C186 H18J 0.9800 . ?
C186 H18K 0.9800 . ?
C186 H18L 0.9800 . ?
C187 C188 1.426(3) . ?
C187 C192 1.417(3) . ?
C188 C189 1.396(3) . ?
C188 C196 1.523(3) . ?
C189 H189 0.9500 . ?
C189 C190 1.378(4) . ?
C190 H190 0.9500 . ?
C190 C191 1.385(4) . ?
C191 H191 0.9500 . ?
C191 C192 1.392(3) . ?
C192 C193 1.517(3) . ?
C193 H193 1.0000 . ?
C193 C194 1.527(4) . ?
C193 C195 1.532(4) . ?
C194 H19A 0.9800 . ?
C194 H19B 0.9800 . ?
C194 H19C 0.9800 . ?
C195 H19D 0.9800 . ?
C195 H19E 0.9800 . ?
C195 H19F 0.9800 . ?
C196 H196 1.0000 . ?
C196 C197 1.514(5) . ?
C196 C198 1.532(4) . ?
C197 H19J 0.9800 . ?
C197 H19K 0.9800 . ?
C197 H19L 0.9800 . ?
C198 H19G 0.9800 . ?
C198 H19H 0.9800 . ?
C198 H19I 0.9800 . ?
C199 C200 1.517(4) . ?
C199 C206 1.543(4) . ?
C199 C207 1.553(4) . ?
C199 C907 1.492(9) . ?
C199 C900 1.556(9) . ?
C199 C906 1.540(8) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
C200 C201 1.523(6) . ?
C201 H20C 0.9900 . ?
C201 H20D 0.9900 . ?
C201 C202 1.528(6) . ?
C202 H20E 0.9900 . ?
C202 H20F 0.9900 . ?
C202 C203 1.523(5) . ?
C203 C204 1.512(6) . ?
C203 C205 1.539(6) . ?
C204 H20G 0.9800 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C205 H20J 0.9800 . ?
C205 H20K 0.9800 . ?
C205 H20L 0.9800 . ?
C206 H20M 0.9800 . ?
C206 H20N 0.9800 . ?
C206 H20O 0.9800 . ?
C207 H20P 0.9800 . ?
C207 H20Q 0.9800 . ?
C207 H20R 0.9800 . ?
C208 H20X 0.9900 . ?
C208 H20Y 0.9900 . ?
C208 C209 1.508(4) . ?
C209 H20V 0.9900 . ?
C209 H20W 0.9900 . ?
C209 C210 1.514(4) . ?
C210 H21D 0.9900 . ?
C210 H21E 0.9900 . ?
C211 H21P 0.9900 . ?
C211 H21Q 0.9900 . ?
C211 C212 1.447(5) . ?
C212 H21T 0.9900 . ?
C212 H21U 0.9900 . ?
C212 C213 1.494(6) . ?
C213 H21J 0.9900 . ?
C213 H21K 0.9900 . ?
C213 C214 1.528(6) . ?
C214 H21N 0.9900 . ?
C214 H21O 0.9900 . ?
C215 H21H 0.9900 . ?
C215 H21I 0.9900 . ?
C215 C216 1.512(5) . ?
C216 H21R 0.9900 . ?
C216 H21S 0.9900 . ?
C216 C217 1.487(7) . ?
C217 H21V 0.9900 . ?
C217 H21W 0.9900 . ?
C217 C218 1.517(5) . ?
C218 H21F 0.9900 . ?
C218 H21G 0.9900 . ?
C219 H21L 0.9900 . ?
C219 H21M 0.9900 . ?
C219 C220 1.475(5) . ?
C220 H22O 0.9900 . ?
C220 H22P 0.9900 . ?
C220 C221 1.493(5) . ?
C221 H22M 0.9900 . ?
C221 H22N 0.9900 . ?
C221 C222 1.501(4) . ?
C222 H22A 0.9900 . ?
C222 H22B 0.9900 . ?
C223 H22I 0.9900 . ?
C223 H22J 0.9900 . ?
C223 C224 1.515(5) . ?
C224 H22C 0.9900 . ?
C224 H22D 0.9900 . ?
C224 C225 1.506(5) . ?
C225 H22K 0.9900 . ?
C225 H22L 0.9900 . ?
C225 C226 1.507(4) . ?
C226 H22E 0.9900 . ?
C226 H22F 0.9900 . ?
C227 H22G 0.9900 . ?
C227 H22H 0.9900 . ?
C227 C228 1.469(5) . ?
C228 H22S 0.9900 . ?
C228 H22T 0.9900 . ?
C228 C229 1.529(6) . ?
C229 H22Q 0.9900 . ?
C229 H22R 0.9900 . ?
C229 C230 1.508(4) . ?
C230 H23D 0.9900 . ?
C230 H23E 0.9900 . ?
C231 C232 1.400(3) . ?
C231 C275 1.405(3) . ?
C232 H232 0.9500 . ?
C232 C233 1.391(4) . ?
C233 H233 0.9500 . ?
C233 C234 1.377(4) . ?
C234 H234 0.9500 . ?
C234 C235 1.394(4) . ?
C235 H235 0.9500 . ?
C235 C275 1.385(4) . ?
C236 C237 1.395(3) . ?
C236 C241 1.396(3) . ?
C237 H237 0.9500 . ?
C237 C238 1.392(3) . ?
C238 H238 0.9500 . ?
C238 C239 1.373(4) . ?
C239 H239 0.9500 . ?
C239 C240 1.380(4) . ?
C240 H240 0.9500 . ?
C240 C241 1.393(4) . ?
C241 H241 0.9500 . ?
C242 C243 1.420(4) . ?
C242 C247 1.417(4) . ?
C243 C244 1.404(4) . ?
C243 C251 1.507(4) . ?
C244 H244 0.9500 . ?
C244 C245 1.364(6) . ?
C245 H245 0.9500 . ?
C245 C246 1.368(6) . ?
C246 H246 0.9500 . ?
C246 C247 1.400(4) . ?
C247 C248 1.507(5) . ?
C248 H248 1.0000 . ?
C248 C249 1.533(5) . ?
C248 C250 1.524(5) . ?
C249 H24A 0.9800 . ?
C249 H24B 0.9800 . ?
C249 H24C 0.9800 . ?
C250 H25G 0.9800 . ?
C250 H25H 0.9800 . ?
C250 H25I 0.9800 . ?
C251 H251 1.0000 . ?
C251 C252 1.528(4) . ?
C251 C253 1.535(4) . ?
C252 H25D 0.9800 . ?
C252 H25E 0.9800 . ?
C252 H25F 0.9800 . ?
C253 H25A 0.9800 . ?
C253 H25B 0.9800 . ?
C253 H25C 0.9800 . ?
C254 C255 1.423(4) . ?
C254 C259 1.426(4) . ?
C255 C256 1.393(4) . ?
C255 C263 1.511(4) . ?
C256 H256 0.9500 . ?
C256 C257 1.384(5) . ?
C257 H257 0.9500 . ?
C257 C258 1.381(5) . ?
C258 H258 0.9500 . ?
C258 C259 1.392(4) . ?
C259 C260 1.517(4) . ?
C260 H260 1.0000 . ?
C260 C261 1.536(5) . ?
C260 C262 1.502(5) . ?
C261 H26R 0.9800 . ?
C261 H26S 0.9800 . ?
C261 H26T 0.9800 . ?
C262 H26O 0.9800 . ?
C262 H26P 0.9800 . ?
C262 H26Q 0.9800 . ?
C263 H263 1.0000 . ?
C263 C264 1.533(4) . ?
C263 C265 1.533(4) . ?
C264 H26F 0.9800 . ?
C264 H26G 0.9800 . ?
C264 H26H 0.9800 . ?
C265 H26I 0.9800 . ?
C265 H26J 0.9800 . ?
C265 H26K 0.9800 . ?
C266 C267 1.525(4) . ?
C266 C268 1.536(4) . ?
C266 C269 1.541(3) . ?
C267 H26A 0.9800 . ?
C267 H26B 0.9800 . ?
C267 H26C 0.9800 . ?
C268 H26L 0.9800 . ?
C268 H26M 0.9800 . ?
C268 H26N 0.9800 . ?
C269 H26D 0.9900 . ?
C269 H26E 0.9900 . ?
C269 C270 1.516(5) . ?
C270 H27C 0.9900 . ?
C270 H27D 0.9900 . ?
C270 C271 1.522(5) . ?
C271 H27A 0.9900 . ?
C271 H27B 0.9900 . ?
C271 C272 1.541(4) . ?
C272 C273 1.528(5) . ?
C272 C274 1.545(5) . ?
C273 H27H 0.9800 . ?
C273 H27I 0.9800 . ?
C273 H27J 0.9800 . ?
C274 H27E 0.9800 . ?
C274 H27F 0.9800 . ?
C274 H27G 0.9800 . ?
C275 H275 0.9500 . ?
C939 H93C 0.9900 . ?
C939 H93D 0.9900 . ?
C939 C940 1.525(9) . ?
C941 H94A 0.9900 . ?
C941 H94B 0.9900 . ?
C941 C942 1.528(10) . ?
C941 C940 1.525(9) . ?
C942 H94C 0.9900 . ?
C942 H94D 0.9900 . ?
C940 H94E 0.9900 . ?
C940 H94F 0.9900 . ?
C948 H94G 0.9900 . ?
C948 H94H 0.9900 . ?
C962 H96A 0.9900 . ?
C962 H96B 0.9900 . ?
C962 C963 1.525(9) . ?
C965 H96C 0.9900 . ?
C965 H96D 0.9900 . ?
C965 C964 1.504(9) . ?
C964 H96E 0.9900 . ?
C964 H96F 0.9900 . ?
C964 C963 1.516(9) . ?
C963 H96G 0.9900 . ?
C963 H96H 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C90 1.521(7) . ?
C91 C92 1.499(7) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C92 1.526(7) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C959 H95A 0.9900 . ?
C959 H95B 0.9900 . ?
C981 H98A 0.9900 . ?
C981 H98B 0.9900 . ?
C983 H98C 0.9900 . ?
C983 H98D 0.9900 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C38A 1.524(10) . ?
C39A C40A 1.526(10) . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C901 H90C 0.9900 . ?
C901 H90D 0.9900 . ?
C901 C900 1.532(10) . ?
C901 C902 1.538(10) . ?
C907 H90E 0.9800 . ?
C907 H90F 0.9800 . ?
C907 H90G 0.9800 . ?
C900 H90H 0.9900 . ?
C900 H90I 0.9900 . ?
C902 H90J 0.9900 . ?
C902 H90K 0.9900 . ?
C902 C903 1.536(10) . ?
C906 H90L 0.9800 . ?
C906 H90M 0.9800 . ?
C906 H90N 0.9800 . ?
C903 C904 1.535(10) . ?
C903 C905 1.540(10) . ?
C904 H2GG 0.9800 . ?
C904 H2HH 0.9800 . ?
C904 H2II 0.9800 . ?
C905 H2JJ 0.9800 . ?
C905 H2KK 0.9800 . ?
C905 H2LL 0.9800 . ?
C991 H99A 0.9900 . ?
C991 H99B 0.9900 . ?
C991 C990 1.535(10) . ?
C991 C992 1.515(10) . ?
C993 H99C 0.9900 . ?
C993 H99D 0.9900 . ?
C993 C992 1.531(10) . ?
C990 H99E 0.9900 . ?
C990 H99F 0.9900 . ?
C992 H99G 0.9900 . ?
C992 H99H 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
N1 Zn1 Si1 40.25(6) . . ?
N2 Zn1 Si1 40.09(5) . . ?
N2 Zn1 N1 79.68(7) . . ?
N3 Zn1 Si1 166.45(9) . . ?
N3 Zn1 N1 139.83(9) . . ?
N3 Zn1 N2 139.20(9) . . ?
N4 Zn2 Si2 40.54(5) . . ?
N4 Zn2 N5 79.57(7) . . ?
N5 Zn2 Si2 40.18(5) . . ?
N6 Zn2 Si2 167.72(7) . . ?
N6 Zn2 N4 142.54(8) . . ?
N6 Zn2 N5 137.46(8) . . ?
N7 Zn3 Si3 40.15(5) . . ?
N7 Zn3 N8 79.75(7) . . ?
N8 Zn3 Si3 40.20(5) . . ?
N9 Zn3 Si3 167.44(8) . . ?
N9 Zn3 N7 139.58(9) . . ?
N9 Zn3 N8 139.60(9) . . ?
N10 Zn4 Si4 40.37(5) . . ?
N10 Zn4 N11 80.26(8) . . ?
N11 Zn4 Si4 40.53(5) . . ?
N12 Zn4 Si4 166.32(7) . . ?
N12 Zn4 N10 138.43(8) . . ?
N12 Zn4 N11 139.96(8) . . ?
O1 Na1 O4 91.64(9) . . ?
O1 Na1 O5 174.73(9) . . ?
O2 Na1 O1 88.90(8) . . ?
O2 Na1 O4 177.69(10) . . ?
O2 Na1 O5 86.49(8) . . ?
O3 Na1 O1 86.60(9) . . ?
O3 Na1 O2 91.43(9) . . ?
O3 Na1 O4 90.85(9) . . ?
O3 Na1 O5 90.97(10) . . ?
O4 Na1 O5 93.07(9) . . ?
O6 Na1 O1 93.62(8) . . ?
O6 Na1 O2 91.63(8) . . ?
O6 Na1 O3 176.94(9) . . ?
O6 Na1 O4 86.10(8) . . ?
O6 Na1 O5 89.05(9) . . ?
O7 Na2 O10 92.69(10) . . ?
O8 Na2 O7 88.87(9) . . ?
O8 Na2 O9 88.61(10) . . ?
O8 Na2 O10 90.36(10) . . ?
O8 Na2 O11 179.64(12) . . ?
O8 Na2 O12 91.84(10) . . ?
O9 Na2 O7 87.00(9) . . ?
O9 Na2 O10 178.93(10) . . ?
O11 Na2 O7 91.33(8) . . ?
O11 Na2 O9 91.70(9) . . ?
O11 Na2 O10 89.32(9) . . ?
O11 Na2 O12 87.99(9) . . ?
O12 Na2 O7 174.60(10) . . ?
O12 Na2 O9 87.67(9) . . ?
O12 Na2 O10 92.66(10) . . ?
O13 Na3 O14 88.59(9) . . ?
O13 Na3 O15 92.32(10) . . ?
O13 Na3 O16 179.71(12) . . ?
O13 Na3 O17 92.93(11) . . ?
O13 Na3 O18 89.25(10) . . ?
O14 Na3 O15 90.09(9) . . ?
O14 Na3 O17 177.21(13) . . ?
O14 Na3 O18 88.10(9) . . ?
O16 Na3 O14 91.13(8) . . ?
O16 Na3 O15 87.62(9) . . ?
O16 Na3 O17 87.36(10) . . ?
O16 Na3 O18 90.80(10) . . ?
O17 Na3 O15 92.19(12) . . ?
O17 Na3 O18 89.57(12) . . ?
O18 Na3 O15 177.58(10) . . ?
O19 Na4 O20 88.12(8) . . ?
O19 Na4 O21 91.76(8) . . ?
O19 Na4 O22 175.24(9) . . ?
O19 Na4 O23 94.14(8) . . ?
O19 Na4 O24 88.67(7) . . ?
O20 Na4 O21 91.79(8) . . ?
O20 Na4 O24 92.03(8) . . ?
O22 Na4 O20 87.11(8) . . ?
O22 Na4 O21 88.49(8) . . ?
O22 Na4 O23 90.62(8) . . ?
O22 Na4 O24 91.39(7) . . ?
O23 Na4 O20 177.60(8) . . ?
O23 Na4 O21 88.93(8) . . ?
O23 Na4 O24 87.24(8) . . ?
O24 Na4 O21 176.16(8) . . ?
N1 Si1 Zn1 49.35(6) . . ?
N1 Si1 C1 116.32(10) . . ?
N1 Si1 C7 110.95(10) . . ?
N2 Si1 Zn1 49.28(6) . . ?
N2 Si1 N1 97.73(9) . . ?
N2 Si1 C1 115.28(11) . . ?
N2 Si1 C7 112.72(10) . . ?
C1 Si1 Zn1 139.17(8) . . ?
C1 Si1 C7 104.15(10) . . ?
C7 Si1 Zn1 116.69(7) . . ?
N4 Si2 Zn2 49.42(6) . . ?
N4 Si2 C94 116.47(9) . . ?
N4 Si2 C100 110.76(10) . . ?
N5 Si2 Zn2 49.65(6) . . ?
N5 Si2 N4 97.50(9) . . ?
N5 Si2 C94 115.58(10) . . ?
N5 Si2 C100 112.40(10) . . ?
C94 Si2 Zn2 141.91(7) . . ?
C94 Si2 C100 104.38(10) . . ?
C100 Si2 Zn2 113.71(7) . . ?
N7 Si3 Zn3 49.22(6) . . ?
N7 Si3 N8 97.70(9) . . ?
N7 Si3 C163 115.81(10) . . ?
N7 Si3 C169 112.72(9) . . ?
N8 Si3 Zn3 49.31(6) . . ?
N8 Si3 C163 115.73(10) . . ?
N8 Si3 C169 111.90(10) . . ?
C163 Si3 Zn3 138.73(7) . . ?
C163 Si3 C169 103.42(10) . . ?
C169 Si3 Zn3 117.86(7) . . ?
N10 Si4 Zn4 48.96(7) . . ?
N10 Si4 N11 97.94(9) . . ?
N10 Si4 C231 111.86(10) . . ?
N10 Si4 C236 114.83(10) . . ?
N11 Si4 Zn4 49.85(6) . . ?
N11 Si4 C231 112.38(10) . . ?
N11 Si4 C236 117.80(10) . . ?
C231 Si4 Zn4 117.41(7) . . ?
C236 Si4 Zn4 140.01(7) . . ?
C236 Si4 C231 102.50(10) . . ?
C46 O1 Na1 119.93(17) . . ?
C49 O1 Na1 129.24(19) . . ?
C49 O1 C46 108.5(2) . . ?
C50 O2 Na1 125.5(2) . . ?
C50 O2 C53 108.4(3) . . ?
C53 O2 Na1 125.6(2) . . ?
C54 O3 Na1 123.1(2) . . ?
C57 O3 Na1 129.3(2) . . ?
C57 O3 C54 106.8(3) . . ?
C58 O4 Na1 124.8(2) . . ?
C61 O4 Na1 125.4(2) . . ?
C61 O4 C58 109.8(3) . . ?
C62 O5 Na1 122.0(3) . . ?
C62 O5 C65 104.6(6) . . ?
C65 O5 Na1 133.4(5) . . ?
C962 O5 Na1 119.4(6) . . ?
C965 O5 Na1 127.9(8) . . ?
C965 O5 C962 112.4(9) . . ?
C66 O6 Na1 121.07(18) . . ?
C69 O6 Na1 133.19(19) . . ?
C69 O6 C66 104.7(2) . . ?
C70 O7 Na2 122.8(2) . . ?
C70 O7 C73 108.7(3) . . ?
C73 O7 Na2 127.9(3) . . ?
C74 O8 Na2 116.5(2) . . ?
C74 O8 C77 110.9(3) . . ?
C77 O8 Na2 130.3(2) . . ?
C78 O9 Na2 129.4(2) . . ?
C78 O9 C81 109.7(4) . . ?
C78 O9 C981 105.8(4) . . ?
C81 O9 Na2 119.5(3) . . ?
C981 O9 Na2 123.6(3) . . ?
C82 O10 Na2 119.9(2) . . ?
C82 O10 C85 107.6(3) . . ?
C85 O10 Na2 131.6(2) . . ?
C86 O11 Na2 125.31(19) . . ?
C86 O11 C89 110.1(2) . . ?
C89 O11 Na2 124.39(19) . . ?
C93 O12 Na2 121.7(3) . . ?
C90 O12 Na2 124.9(5) . . ?
C90 O12 C93 111.7(5) . . ?
C993 O12 Na2 128.2(7) . . ?
C993 O12 C990 99.8(17) . . ?
C990 O12 Na2 131.6(14) . . ?
C139 O13 Na3 131.2(4) . . ?
C142 O13 Na3 121.0(12) . . ?
C142 O13 C139 106.7(14) . . ?
C939 O13 Na3 121.5(4) . . ?
C942 O13 Na3 127.6(14) . . ?
C942 O13 C939 105.8(13) . . ?
C143 O14 Na3 126.3(2) . . ?
C143 O14 C146 109.5(3) . . ?
C146 O14 Na3 123.4(2) . . ?
C147 O15 Na3 123.0(2) . . ?
C147 O15 C150 106.6(3) . . ?
C150 O15 Na3 130.4(2) . . ?
C151 O16 Na3 126.9(2) . . ?
C154 O16 Na3 123.9(2) . . ?
C154 O16 C151 109.1(3) . . ?
C155 O17 Na3 129.9(2) . . ?
C155 O17 C158 109.8(3) . . ?
C158 O17 Na3 119.7(2) . . ?
C159 O18 Na3 120.8(3) . . ?
C159 O18 C162 110.2(4) . . ?
C162 O18 Na3 126.3(2) . . ?
C162 O18 C959 107.7(4) . . ?
C959 O18 Na3 124.5(3) . . ?
C049 O19 Na4 123.69(17) . . ?
C208 O19 Na4 125.88(16) . . ?
C208 O19 C049 108.4(2) . . ?
C211 O20 Na4 126.5(2) . . ?
C211 O20 C214 103.9(3) . . ?
C214 O20 Na4 127.2(2) . . ?
C215 O21 Na4 128.28(19) . . ?
C215 O21 C218 108.8(2) . . ?
C218 O21 Na4 122.27(18) . . ?
C219 O22 Na4 125.75(18) . . ?
C222 O22 Na4 125.10(16) . . ?
C222 O22 C219 109.2(2) . . ?
C223 O23 Na4 133.45(19) . . ?
C226 O23 Na4 119.86(17) . . ?
C226 O23 C223 106.4(2) . . ?
C227 O24 Na4 127.00(18) . . ?
C230 O24 Na4 123.28(16) . . ?
C230 O24 C227 109.2(2) . . ?
Si1 N1 Zn1 90.40(8) . . ?
C25 N1 Zn1 132.39(16) . . ?
C25 N1 Si1 135.47(16) . . ?
Si1 N2 Zn1 90.62(8) . . ?
C13 N2 Zn1 126.76(15) . . ?
C13 N2 Si1 142.20(16) . . ?
C37 N3 Zn1 117.57(17) . . ?
C37 N3 C41 119.3(2) . . ?
C41 N3 Zn1 115.43(18) . . ?
Si2 N4 Zn2 90.04(8) . . ?
C118 N4 Zn2 135.67(14) . . ?
C118 N4 Si2 134.30(15) . . ?
Si2 N5 Zn2 90.17(8) . . ?
C106 N5 Zn2 129.80(14) . . ?
C106 N5 Si2 138.17(15) . . ?
C130 N6 Zn2 120.21(17) . . ?
C130 N6 C134 117.4(2) . . ?
C134 N6 Zn2 121.56(16) . . ?
Si3 N7 Zn3 90.63(8) . . ?
C175 N7 Zn3 128.34(15) . . ?
C175 N7 Si3 140.57(16) . . ?
Si3 N8 Zn3 90.49(8) . . ?
C187 N8 Zn3 132.61(15) . . ?
C187 N8 Si3 135.03(16) . . ?
C199 N9 Zn3 117.19(17) . . ?
C199 N9 C903 120.2(9) . . ?
C203 N9 Zn3 115.6(2) . . ?
C203 N9 C199 118.8(3) . . ?
C903 N9 Zn3 114.6(5) . . ?
Si4 N10 Zn4 90.68(9) . . ?
C242 N10 Zn4 130.44(15) . . ?
C242 N10 Si4 136.54(16) . . ?
Si4 N11 Zn4 89.61(8) . . ?
C254 N11 Zn4 133.69(15) . . ?
C254 N11 Si4 136.02(15) . . ?
C266 N12 Zn4 116.10(15) . . ?
C272 N12 Zn4 114.36(16) . . ?
C272 N12 C266 118.5(2) . . ?
C2 C1 Si1 121.3(2) . . ?
C6 C1 Si1 121.3(2) . . ?
C6 C1 C2 117.4(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C170 C02G H02G 120.1 . . ?
C170 C02G C172 119.9(2) . . ?
C172 C02G H02G 120.1 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 121.1(3) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 Si1 124.56(18) . . ?
C8 C7 C12 116.3(2) . . ?
C12 C7 Si1 119.15(18) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.2(2) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 118.9 . . ?
C11 C12 C7 122.3(2) . . ?
C11 C12 H12 118.9 . . ?
N2 C13 C14 119.9(2) . . ?
N2 C13 C18 121.9(2) . . ?
C18 C13 C14 117.9(2) . . ?
C13 C14 C22 120.6(2) . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 C22 118.9(2) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.0(2) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.3(2) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C19 119.5(2) . . ?
C17 C18 C13 119.7(2) . . ?
C17 C18 C19 120.7(2) . . ?
C18 C19 H19 107.3 . . ?
C18 C19 C20 110.0(2) . . ?
C18 C19 C21 114.3(2) . . ?
C20 C19 H19 107.3 . . ?
C20 C19 C21 110.3(2) . . ?
C21 C19 H19 107.3 . . ?
C19 C20 H20S 109.5 . . ?
C19 C20 H20T 109.5 . . ?
C19 C20 H20U 109.5 . . ?
H20S C20 H20T 109.5 . . ?
H20S C20 H20U 109.5 . . ?
H20T C20 H20U 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22 107.8 . . ?
C14 C22 C23 111.7(2) . . ?
C14 C22 C24 111.8(2) . . ?
C23 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C24 C22 C23 109.7(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24D 109.5 . . ?
C22 C24 H24E 109.5 . . ?
C22 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
N1 C25 C26 120.6(2) . . ?
N1 C25 C30 121.5(2) . . ?
C26 C25 C30 117.8(2) . . ?
C25 C26 C34 121.3(2) . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 C34 118.6(2) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.5(2) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 118.9(2) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.7(2) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 C31 120.5(2) . . ?
C29 C30 C25 120.0(2) . . ?
C29 C30 C31 119.5(2) . . ?
C30 C31 H31 107.4 . . ?
C30 C31 C32 111.1(2) . . ?
C30 C31 C33 112.1(2) . . ?
C32 C31 H31 107.4 . . ?
C32 C31 C33 111.3(3) . . ?
C33 C31 H31 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34 107.5 . . ?
C26 C34 C35 110.8(2) . . ?
C35 C34 H34 107.5 . . ?
C36 C34 C26 112.4(3) . . ?
C36 C34 H34 107.5 . . ?
C36 C34 C35 111.0(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C38 114.2(3) . . ?
N3 C37 C44 110.9(3) . . ?
N3 C37 C45 109.3(2) . . ?
N3 C37 C44A 116.2(5) . . ?
N3 C37 C45A 96.5(6) . . ?
N3 C37 C38A 117.6(6) . . ?
C38 C37 C44 109.2(3) . . ?
C38 C37 C45 107.2(3) . . ?
C45 C37 C44 105.6(3) . . ?
C44A C37 C45A 107.4(8) . . ?
C44A C37 C38A 110.6(8) . . ?
C38A C37 C45A 106.6(8) . . ?
N3 C41 C40 112.1(3) . . ?
N3 C41 C42 107.2(3) . . ?
N3 C41 C43 110.2(3) . . ?
N3 C41 C43A 118.5(6) . . ?
N3 C41 C40A 120.5(6) . . ?
N3 C41 C42A 103.6(7) . . ?
C40 C41 C43 110.2(3) . . ?
C42 C41 C40 107.9(3) . . ?
C42 C41 C43 109.1(4) . . ?
C43A C41 C40A 100.7(9) . . ?
C42A C41 C43A 105.3(10) . . ?
C42A C41 C40A 107.0(9) . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C37 C38 C39 112.7(3) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C38 C39 H39A 110.2 . . ?
C38 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
C40 C39 C38 107.6(4) . . ?
C40 C39 H39A 110.2 . . ?
C40 C39 H39B 110.2 . . ?
C41 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C39 C40 C41 113.3(4) . . ?
C39 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37 C44 H44A 109.5 . . ?
C37 C44 H44B 109.5 . . ?
C37 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 H45A 109.5 . . ?
C37 C45 H45B 109.5 . . ?
C37 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 C46 H46A 110.5 . . ?
O1 C46 H46B 110.5 . . ?
O1 C46 C47 106.4(3) . . ?
H46A C46 H46B 108.6 . . ?
C47 C46 H46A 110.5 . . ?
C47 C46 H46B 110.5 . . ?
C46 C47 H47A 111.4 . . ?
C46 C47 H47B 111.4 . . ?
H47A C47 H47B 109.2 . . ?
C48 C47 C46 102.0(3) . . ?
C48 C47 H47A 111.4 . . ?
C48 C47 H47B 111.4 . . ?
C47 C48 H48A 111.3 . . ?
C47 C48 H48B 111.3 . . ?
C47 C48 C49 102.5(3) . . ?
H48A C48 H48B 109.2 . . ?
C49 C48 H48A 111.3 . . ?
C49 C48 H48B 111.3 . . ?
O1 C49 C48 106.1(3) . . ?
O1 C49 H49A 110.5 . . ?
O1 C49 H49B 110.5 . . ?
C48 C49 H49A 110.5 . . ?
C48 C49 H49B 110.5 . . ?
H49A C49 H49B 108.7 . . ?
O19 C049 H04A 110.2 . . ?
O19 C049 H04B 110.2 . . ?
O19 C049 C210 107.6(2) . . ?
H04A C049 H04B 108.5 . . ?
C210 C049 H04A 110.2 . . ?
C210 C049 H04B 110.2 . . ?
O2 C50 H50A 110.3 . . ?
O2 C50 H50B 110.3 . . ?
O2 C50 C51 107.3(3) . . ?
H50A C50 H50B 108.5 . . ?
C51 C50 H50A 110.3 . . ?
C51 C50 H50B 110.3 . . ?
C50 C51 H51A 111.1 . . ?
C50 C51 H51B 111.1 . . ?
C50 C51 C52 103.2(3) . . ?
H51A C51 H51B 109.1 . . ?
C52 C51 H51A 111.1 . . ?
C52 C51 H51B 111.1 . . ?
C51 C52 H52A 111.4 . . ?
C51 C52 H52B 111.4 . . ?
H52A C52 H52B 109.3 . . ?
C53 C52 C51 101.8(3) . . ?
C53 C52 H52A 111.4 . . ?
C53 C52 H52B 111.4 . . ?
O2 C53 C52 105.6(3) . . ?
O2 C53 H53A 110.6 . . ?
O2 C53 H53B 110.6 . . ?
C52 C53 H53A 110.6 . . ?
C52 C53 H53B 110.6 . . ?
H53A C53 H53B 108.7 . . ?
O3 C54 H54A 110.8 . . ?
O3 C54 H54B 110.8 . . ?
O3 C54 C55 104.6(3) . . ?
H54A C54 H54B 108.9 . . ?
C55 C54 H54A 110.8 . . ?
C55 C54 H54B 110.8 . . ?
C54 C55 H55A 110.8 . . ?
C54 C55 H55B 110.8 . . ?
C54 C55 C56 104.5(4) . . ?
H55A C55 H55B 108.9 . . ?
C56 C55 H55A 110.8 . . ?
C56 C55 H55B 110.8 . . ?
C55 C56 H56A 111.0 . . ?
C55 C56 H56B 111.0 . . ?
C55 C56 C57 103.9(3) . . ?
H56A C56 H56B 109.0 . . ?
C57 C56 H56A 111.0 . . ?
C57 C56 H56B 111.0 . . ?
O3 C57 C56 103.5(3) . . ?
O3 C57 H57A 111.1 . . ?
O3 C57 H57B 111.1 . . ?
C56 C57 H57A 111.1 . . ?
C56 C57 H57B 111.1 . . ?
H57A C57 H57B 109.0 . . ?
O4 C58 H58A 110.4 . . ?
O4 C58 H58B 110.4 . . ?
O4 C58 C59 106.7(3) . . ?
H58A C58 H58B 108.6 . . ?
C59 C58 H58A 110.4 . . ?
C59 C58 H58B 110.4 . . ?
C58 C59 H59A 110.8 . . ?
C58 C59 H59B 110.8 . . ?
C58 C59 C60 105.0(3) . . ?
H59A C59 H59B 108.8 . . ?
C60 C59 H59A 110.8 . . ?
C60 C59 H59B 110.8 . . ?
C59 C60 H60A 110.8 . . ?
C59 C60 H60B 110.8 . . ?
H60A C60 H60B 108.8 . . ?
C61 C60 C59 105.0(3) . . ?
C61 C60 H60A 110.8 . . ?
C61 C60 H60B 110.8 . . ?
O4 C61 C60 108.1(3) . . ?
O4 C61 H61A 110.1 . . ?
O4 C61 H61B 110.1 . . ?
C60 C61 H61A 110.1 . . ?
C60 C61 H61B 110.1 . . ?
H61A C61 H61B 108.4 . . ?
O5 C62 H62A 110.4 . . ?
O5 C62 H62B 110.4 . . ?
O5 C62 C63 106.7(5) . . ?
H62A C62 H62B 108.6 . . ?
C63 C62 H62A 110.4 . . ?
C63 C62 H62B 110.4 . . ?
C62 C63 H63A 111.1 . . ?
C62 C63 H63B 111.1 . . ?
C62 C63 C64 103.4(6) . . ?
H63A C63 H63B 109.0 . . ?
C64 C63 H63A 111.1 . . ?
C64 C63 H63B 111.1 . . ?
C63 C64 H64A 110.6 . . ?
C63 C64 H64B 110.6 . . ?
H64A C64 H64B 108.7 . . ?
C65 C64 C63 105.8(7) . . ?
C65 C64 H64A 110.6 . . ?
C65 C64 H64B 110.6 . . ?
O5 C65 C64 104.8(6) . . ?
O5 C65 H65A 110.8 . . ?
O5 C65 H65B 110.8 . . ?
C64 C65 H65A 110.8 . . ?
C64 C65 H65B 110.8 . . ?
H65A C65 H65B 108.9 . . ?
O6 C66 H66A 110.6 . . ?
O6 C66 H66B 110.6 . . ?
O6 C66 C67 105.6(3) . . ?
H66A C66 H66B 108.8 . . ?
C67 C66 H66A 110.6 . . ?
C67 C66 H66B 110.6 . . ?
C66 C67 H67A 111.1 . . ?
C66 C67 H67B 111.1 . . ?
C66 C67 C68 103.5(3) . . ?
H67A C67 H67B 109.0 . . ?
C68 C67 H67A 111.1 . . ?
C68 C67 H67B 111.1 . . ?
C67 C68 H68A 110.8 . . ?
C67 C68 H68B 110.8 . . ?
C67 C68 C69 104.5(3) . . ?
H68A C68 H68B 108.9 . . ?
C69 C68 H68A 110.8 . . ?
C69 C68 H68B 110.8 . . ?
O6 C69 C68 106.2(2) . . ?
O6 C69 H69A 110.5 . . ?
O6 C69 H69B 110.5 . . ?
C68 C69 H69A 110.5 . . ?
C68 C69 H69B 110.5 . . ?
H69A C69 H69B 108.7 . . ?
O7 C70 H70A 110.6 . . ?
O7 C70 H70B 110.6 . . ?
O7 C70 C71 105.8(4) . . ?
H70A C70 H70B 108.7 . . ?
C71 C70 H70A 110.6 . . ?
C71 C70 H70B 110.6 . . ?
C70 C71 H71A 110.2 . . ?
C70 C71 H71B 110.2 . . ?
H71A C71 H71B 108.5 . . ?
C72 C71 C70 107.7(4) . . ?
C72 C71 H71A 110.2 . . ?
C72 C71 H71B 110.2 . . ?
C71 C72 H72A 110.4 . . ?
C71 C72 H72B 110.4 . . ?
C71 C72 C73 106.4(4) . . ?
H72A C72 H72B 108.6 . . ?
C73 C72 H72A 110.4 . . ?
C73 C72 H72B 110.4 . . ?
O7 C73 C72 107.3(4) . . ?
O7 C73 H73A 110.3 . . ?
O7 C73 H73B 110.3 . . ?
C72 C73 H73A 110.3 . . ?
C72 C73 H73B 110.3 . . ?
H73A C73 H73B 108.5 . . ?
O8 C74 H74A 110.6 . . ?
O8 C74 H74B 110.6 . . ?
O8 C74 C75 105.5(3) . . ?
H74A C74 H74B 108.8 . . ?
C75 C74 H74A 110.6 . . ?
C75 C74 H74B 110.6 . . ?
C74 C75 H75A 111.7 . . ?
C74 C75 H75B 111.7 . . ?
C74 C75 C76 100.5(4) . . ?
H75A C75 H75B 109.4 . . ?
C76 C75 H75A 111.7 . . ?
C76 C75 H75B 111.7 . . ?
C75 C76 H76A 111.3 . . ?
C75 C76 H76B 111.3 . . ?
H76A C76 H76B 109.2 . . ?
C77 C76 C75 102.2(3) . . ?
C77 C76 H76A 111.3 . . ?
C77 C76 H76B 111.3 . . ?
O8 C77 C76 104.4(3) . . ?
O8 C77 H77A 110.9 . . ?
O8 C77 H77B 110.9 . . ?
C76 C77 H77A 110.9 . . ?
C76 C77 H77B 110.9 . . ?
H77A C77 H77B 108.9 . . ?
O9 C78 H78A 110.4 . . ?
O9 C78 H78B 110.4 . . ?
O9 C78 C79 106.7(3) . . ?
H78A C78 H78B 108.6 . . ?
C79 C78 H78A 110.4 . . ?
C79 C78 H78B 110.4 . . ?
C78 C79 H79A 111.0 . . ?
C78 C79 H79B 111.0 . . ?
C78 C79 C80 103.7(3) . . ?
H79A C79 H79B 109.0 . . ?
C80 C79 H79A 111.0 . . ?
C80 C79 H79B 111.0 . . ?
C79 C80 H80A 111.0 . . ?
C79 C80 H80B 111.0 . . ?
C79 C80 C981 106.1(5) . . ?
H80A C80 H80B 109.0 . . ?
C81 C80 C79 103.6(4) . . ?
C81 C80 H80A 111.0 . . ?
C81 C80 H80B 111.0 . . ?
O9 C81 C80 106.7(6) . . ?
O9 C81 H81A 110.4 . . ?
O9 C81 H81B 110.4 . . ?
C80 C81 H81A 110.4 . . ?
C80 C81 H81B 110.4 . . ?
H81A C81 H81B 108.6 . . ?
O10 C82 H82A 110.2 . . ?
O10 C82 H82B 110.2 . . ?
O10 C82 C83 107.7(4) . . ?
O10 C82 C983 106.2(5) . . ?
H82A C82 H82B 108.5 . . ?
C83 C82 H82A 110.2 . . ?
C83 C82 H82B 110.2 . . ?
C82 C83 H83A 111.5 . . ?
C82 C83 H83B 111.5 . . ?
C82 C83 C84 101.2(5) . . ?
H83A C83 H83B 109.3 . . ?
C84 C83 H83A 111.5 . . ?
C84 C83 H83B 111.5 . . ?
C83 C84 H84A 110.6 . . ?
C83 C84 H84B 110.6 . . ?
H84A C84 H84B 108.7 . . ?
C85 C84 C83 105.7(4) . . ?
C85 C84 H84A 110.6 . . ?
C85 C84 H84B 110.6 . . ?
C85 C84 C983 101.3(6) . . ?
O10 C85 C84 108.3(3) . . ?
O10 C85 H85A 110.0 . . ?
O10 C85 H85B 110.0 . . ?
C84 C85 H85A 110.0 . . ?
C84 C85 H85B 110.0 . . ?
H85A C85 H85B 108.4 . . ?
O11 C86 H86A 110.4 . . ?
O11 C86 H86B 110.4 . . ?
O11 C86 C87 106.8(3) . . ?
H86A C86 H86B 108.6 . . ?
C87 C86 H86A 110.4 . . ?
C87 C86 H86B 110.4 . . ?
C86 C87 H87A 111.3 . . ?
C86 C87 H87B 111.3 . . ?
C86 C87 C88 102.2(3) . . ?
H87A C87 H87B 109.2 . . ?
C88 C87 H87A 111.3 . . ?
C88 C87 H87B 111.3 . . ?
C87 C88 H88A 111.1 . . ?
C87 C88 H88B 111.1 . . ?
H88A C88 H88B 109.1 . . ?
C89 C88 C87 103.2(3) . . ?
C89 C88 H88A 111.1 . . ?
C89 C88 H88B 111.1 . . ?
O11 C89 C88 106.2(3) . . ?
O11 C89 H89A 110.5 . . ?
O11 C89 H89B 110.5 . . ?
C88 C89 H89A 110.5 . . ?
C88 C89 H89B 110.5 . . ?
H89A C89 H89B 108.7 . . ?
C95 C94 Si2 121.79(18) . . ?
C95 C94 C99 116.9(2) . . ?
C99 C94 Si2 121.31(17) . . ?
C94 C95 H95 119.2 . . ?
C94 C95 C96 121.5(2) . . ?
C96 C95 H95 119.2 . . ?
C95 C96 H96 119.9 . . ?
C97 C96 C95 120.2(3) . . ?
C97 C96 H96 119.9 . . ?
C96 C97 H97 120.1 . . ?
C96 C97 C98 119.8(2) . . ?
C98 C97 H97 120.1 . . ?
C97 C98 H98 120.1 . . ?
C97 C98 C99 119.7(2) . . ?
C99 C98 H98 120.1 . . ?
C94 C99 H99 119.1 . . ?
C98 C99 C94 121.9(2) . . ?
C98 C99 H99 119.1 . . ?
C101 C100 Si2 124.44(17) . . ?
C101 C100 C105 116.3(2) . . ?
C105 C100 Si2 119.28(16) . . ?
C100 C101 H101 119.0 . . ?
C102 C101 C100 121.9(2) . . ?
C102 C101 H101 119.0 . . ?
C101 C102 H102 119.9 . . ?
C103 C102 C101 120.2(2) . . ?
C103 C102 H102 119.9 . . ?
C102 C103 H103 120.3 . . ?
C102 C103 C104 119.4(2) . . ?
C104 C103 H103 120.3 . . ?
C103 C104 H104 120.1 . . ?
C105 C104 C103 119.8(2) . . ?
C105 C104 H104 120.1 . . ?
C100 C105 H105 118.8 . . ?
C104 C105 C100 122.4(2) . . ?
C104 C105 H105 118.8 . . ?
N5 C106 C107 120.5(2) . . ?
N5 C106 C111 121.8(2) . . ?
C111 C106 C107 117.6(2) . . ?
C106 C107 C115 120.4(2) . . ?
C108 C107 C106 120.1(2) . . ?
C108 C107 C115 119.4(2) . . ?
C107 C108 H108 119.4 . . ?
C109 C108 C107 121.3(2) . . ?
C109 C108 H108 119.4 . . ?
C108 C109 H109 120.4 . . ?
C110 C109 C108 119.1(2) . . ?
C110 C109 H109 120.4 . . ?
C109 C110 H110 119.1 . . ?
C109 C110 C111 121.7(2) . . ?
C111 C110 H110 119.1 . . ?
C106 C111 C112 119.4(2) . . ?
C110 C111 C106 120.1(2) . . ?
C110 C111 C112 120.5(2) . . ?
C111 C112 H112 107.3 . . ?
C111 C112 C113 114.4(2) . . ?
C111 C112 C114 110.0(2) . . ?
C113 C112 H112 107.3 . . ?
C113 C112 C114 110.2(3) . . ?
C114 C112 H112 107.3 . . ?
C112 C113 H11J 109.5 . . ?
C112 C113 H11K 109.5 . . ?
C112 C113 H11L 109.5 . . ?
H11J C113 H11K 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C112 C114 H11G 109.5 . . ?
C112 C114 H11H 109.5 . . ?
C112 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C107 C115 H115 107.4 . . ?
C107 C115 C116 113.2(2) . . ?
C107 C115 C117 110.2(2) . . ?
C116 C115 H115 107.4 . . ?
C116 C115 C117 111.1(3) . . ?
C117 C115 H115 107.4 . . ?
C115 C116 H11A 109.5 . . ?
C115 C116 H11B 109.5 . . ?
C115 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C115 C117 H11D 109.5 . . ?
C115 C117 H11E 109.5 . . ?
C115 C117 H11F 109.5 . . ?
H11D C117 H11E 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
N4 C118 C119 122.0(2) . . ?
N4 C118 C123 120.1(2) . . ?
C119 C118 C123 117.8(2) . . ?
C118 C119 C127 120.9(2) . . ?
C120 C119 C118 120.2(2) . . ?
C120 C119 C127 118.9(2) . . ?
C119 C120 H120 119.3 . . ?
C121 C120 C119 121.5(2) . . ?
C121 C120 H120 119.3 . . ?
C120 C121 H121 120.5 . . ?
C122 C121 C120 119.0(2) . . ?
C122 C121 H121 120.5 . . ?
C121 C122 H122 119.2 . . ?
C121 C122 C123 121.7(2) . . ?
C123 C122 H122 119.2 . . ?
C118 C123 C124 120.9(2) . . ?
C122 C123 C118 119.8(2) . . ?
C122 C123 C124 119.2(2) . . ?
C123 C124 H124 107.2 . . ?
C123 C124 C125 114.5(2) . . ?
C123 C124 C126 110.7(2) . . ?
C125 C124 H124 107.2 . . ?
C126 C124 H124 107.2 . . ?
C126 C124 C125 109.7(2) . . ?
C124 C125 H12A 109.5 . . ?
C124 C125 H12B 109.5 . . ?
C124 C125 H12C 109.5 . . ?
H12A C125 H12B 109.5 . . ?
H12A C125 H12C 109.5 . . ?
H12B C125 H12C 109.5 . . ?
C124 C126 H12D 109.5 . . ?
C124 C126 H12E 109.5 . . ?
C124 C126 H12F 109.5 . . ?
H12D C126 H12E 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
C119 C127 H127 107.7 . . ?
C119 C127 C128 113.4(2) . . ?
C119 C127 C129 109.9(3) . . ?
C128 C127 H127 107.7 . . ?
C128 C127 C129 110.3(3) . . ?
C129 C127 H127 107.7 . . ?
C127 C128 H12J 109.5 . . ?
C127 C128 H12K 109.5 . . ?
C127 C128 H12L 109.5 . . ?
H12J C128 H12K 109.5 . . ?
H12J C128 H12L 109.5 . . ?
H12K C128 H12L 109.5 . . ?
C127 C129 H12G 109.5 . . ?
C127 C129 H12H 109.5 . . ?
C127 C129 H12I 109.5 . . ?
H12G C129 H12H 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
N6 C130 C131 108.8(3) . . ?
N6 C130 C135 107.3(2) . . ?
N6 C130 C136 116.4(3) . . ?
C135 C130 C131 107.4(3) . . ?
C136 C130 C131 109.7(3) . . ?
C136 C130 C135 106.9(3) . . ?
C130 C131 H13F 109.1 . . ?
C130 C131 H13G 109.1 . . ?
H13F C131 H13G 107.8 . . ?
C132 C131 C130 112.6(3) . . ?
C132 C131 H13F 109.1 . . ?
C132 C131 H13G 109.1 . . ?
C131 C132 H13K 109.7 . . ?
C131 C132 H13L 109.7 . . ?
H13K C132 H13L 108.2 . . ?
C133 C132 C131 109.8(2) . . ?
C133 C132 H13K 109.7 . . ?
C133 C132 H13L 109.7 . . ?
C132 C133 H13A 108.7 . . ?
C132 C133 H13B 108.7 . . ?
C132 C133 C134 114.1(3) . . ?
H13A C133 H13B 107.6 . . ?
C134 C133 H13A 108.7 . . ?
C134 C133 H13B 108.7 . . ?
N6 C134 C133 110.6(2) . . ?
N6 C134 C137 109.2(2) . . ?
N6 C134 C138 114.4(2) . . ?
C133 C134 C138 108.8(2) . . ?
C137 C134 C133 109.0(2) . . ?
C137 C134 C138 104.4(3) . . ?
C130 C135 H13C 109.5 . . ?
C130 C135 H13D 109.5 . . ?
C130 C135 H13E 109.5 . . ?
H13C C135 H13D 109.5 . . ?
H13C C135 H13E 109.5 . . ?
H13D C135 H13E 109.5 . . ?
C130 C136 H13P 109.5 . . ?
C130 C136 H13Q 109.5 . . ?
C130 C136 H13R 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
H13P C136 H13R 109.5 . . ?
H13Q C136 H13R 109.5 . . ?
C134 C137 H13M 109.5 . . ?
C134 C137 H13N 109.5 . . ?
C134 C137 H13O 109.5 . . ?
H13M C137 H13N 109.5 . . ?
H13M C137 H13O 109.5 . . ?
H13N C137 H13O 109.5 . . ?
C134 C138 H13H 109.5 . . ?
C134 C138 H13I 109.5 . . ?
C134 C138 H13J 109.5 . . ?
H13H C138 H13I 109.5 . . ?
H13H C138 H13J 109.5 . . ?
H13I C138 H13J 109.5 . . ?
O13 C139 H13S 112.5 . . ?
O13 C139 H13T 112.5 . . ?
O13 C139 C140 96.4(8) . . ?
H13S C139 H13T 110.0 . . ?
C140 C139 H13S 112.5 . . ?
C140 C139 H13T 112.5 . . ?
C139 C140 H14A 110.5 . . ?
C139 C140 H14B 110.5 . . ?
C139 C140 C141 106.2(16) . . ?
H14A C140 H14B 108.7 . . ?
C141 C140 H14A 110.5 . . ?
C141 C140 H14B 110.5 . . ?
C140 C141 H14C 111.7 . . ?
C140 C141 H14D 111.7 . . ?
H14C C141 H14D 109.4 . . ?
C142 C141 C140 100.5(18) . . ?
C142 C141 H14C 111.7 . . ?
C142 C141 H14D 111.7 . . ?
O13 C142 C141 106.2(17) . . ?
O13 C142 H1ZE 110.5 . . ?
O13 C142 H1ZF 110.5 . . ?
C141 C142 H1ZE 110.5 . . ?
C141 C142 H1ZF 110.5 . . ?
H1ZE C142 H1ZF 108.7 . . ?
O14 C143 H14E 110.6 . . ?
O14 C143 H14F 110.6 . . ?
O14 C143 C144 105.8(3) . . ?
H14E C143 H14F 108.7 . . ?
C144 C143 H14E 110.6 . . ?
C144 C143 H14F 110.6 . . ?
C143 C144 H14I 111.0 . . ?
C143 C144 H14J 111.0 . . ?
C143 C144 C145 103.6(3) . . ?
H14I C144 H14J 109.0 . . ?
C145 C144 H14I 111.0 . . ?
C145 C144 H14J 111.0 . . ?
C144 C145 H1ZA 111.2 . . ?
C144 C145 H1ZB 111.2 . . ?
H1ZA C145 H1ZB 109.2 . . ?
C146 C145 C144 102.6(3) . . ?
C146 C145 H1ZA 111.2 . . ?
C146 C145 H1ZB 111.2 . . ?
O14 C146 C145 107.2(3) . . ?
O14 C146 H1ZC 110.3 . . ?
O14 C146 H1ZD 110.3 . . ?
C145 C146 H1ZC 110.3 . . ?
C145 C146 H1ZD 110.3 . . ?
H1ZC C146 H1ZD 108.5 . . ?
O15 C147 H14M 110.9 . . ?
O15 C147 H14N 110.9 . . ?
O15 C147 C148 104.3(4) . . ?
O15 C147 C948 109.9(4) . . ?
H14M C147 H14N 108.9 . . ?
C148 C147 H14M 110.9 . . ?
C148 C147 H14N 110.9 . . ?
C147 C148 H14G 111.5 . . ?
C147 C148 H14H 111.5 . . ?
H14G C148 H14H 109.4 . . ?
C149 C148 C147 101.2(5) . . ?
C149 C148 H14G 111.5 . . ?
C149 C148 H14H 111.5 . . ?
C148 C149 H14K 110.6 . . ?
C148 C149 H14L 110.6 . . ?
H14K C149 H14L 108.7 . . ?
C150 C149 C148 105.8(4) . . ?
C150 C149 H14K 110.6 . . ?
C150 C149 H14L 110.6 . . ?
C150 C149 C948 101.8(5) . . ?
O15 C150 C149 108.6(3) . . ?
O15 C150 H15G 110.0 . . ?
O15 C150 H15H 110.0 . . ?
C149 C150 H15G 110.0 . . ?
C149 C150 H15H 110.0 . . ?
H15G C150 H15H 108.4 . . ?
O16 C151 H15E 110.3 . . ?
O16 C151 H15F 110.3 . . ?
O16 C151 C152 107.2(4) . . ?
H15E C151 H15F 108.5 . . ?
C152 C151 H15E 110.3 . . ?
C152 C151 H15F 110.3 . . ?
C151 C152 H15M 110.9 . . ?
C151 C152 H15N 110.9 . . ?
H15M C152 H15N 108.9 . . ?
C153 C152 C151 104.3(3) . . ?
C153 C152 H15M 110.9 . . ?
C153 C152 H15N 110.9 . . ?
C152 C153 H15Q 111.1 . . ?
C152 C153 H15R 111.1 . . ?
C152 C153 C154 103.1(4) . . ?
H15Q C153 H15R 109.1 . . ?
C154 C153 H15Q 111.1 . . ?
C154 C153 H15R 111.1 . . ?
O16 C154 C153 103.6(3) . . ?
O16 C154 H15C 111.0 . . ?
O16 C154 H15D 111.0 . . ?
C153 C154 H15C 111.0 . . ?
C153 C154 H15D 111.0 . . ?
H15C C154 H15D 109.0 . . ?
O17 C155 H15A 111.0 . . ?
O17 C155 H15B 111.0 . . ?
O17 C155 C156 103.6(3) . . ?
H15A C155 H15B 109.0 . . ?
C156 C155 H15A 111.0 . . ?
C156 C155 H15B 111.0 . . ?
C155 C156 H15I 111.2 . . ?
C155 C156 H15J 111.2 . . ?
H15I C156 H15J 109.1 . . ?
C157 C156 C155 102.8(3) . . ?
C157 C156 H15I 111.2 . . ?
C157 C156 H15J 111.2 . . ?
C156 C157 H15K 111.7 . . ?
C156 C157 H15L 111.7 . . ?
H15K C157 H15L 109.5 . . ?
C158 C157 C156 100.4(4) . . ?
C158 C157 H15K 111.7 . . ?
C158 C157 H15L 111.7 . . ?
O17 C158 H15O 110.6 . . ?
O17 C158 H15P 110.6 . . ?
C157 C158 O17 105.8(4) . . ?
C157 C158 H15O 110.6 . . ?
C157 C158 H15P 110.6 . . ?
H15O C158 H15P 108.7 . . ?
O18 C159 H15S 110.7 . . ?
O18 C159 H15T 110.7 . . ?
O18 C159 C160 105.1(5) . . ?
H15S C159 H15T 108.8 . . ?
C160 C159 H15S 110.7 . . ?
C160 C159 H15T 110.7 . . ?
C159 C160 H16A 111.3 . . ?
C159 C160 H16B 111.3 . . ?
H16A C160 H16B 109.2 . . ?
C161 C160 C159 102.3(4) . . ?
C161 C160 H16A 111.3 . . ?
C161 C160 H16B 111.3 . . ?
C959 C160 C161 107.5(4) . . ?
C160 C161 H16E 110.8 . . ?
C160 C161 H16F 110.8 . . ?
H16E C161 H16F 108.8 . . ?
C162 C161 C160 104.9(3) . . ?
C162 C161 H16E 110.8 . . ?
C162 C161 H16F 110.8 . . ?
O18 C162 C161 108.5(3) . . ?
O18 C162 H16C 110.0 . . ?
O18 C162 H16D 110.0 . . ?
C161 C162 H16C 110.0 . . ?
C161 C162 H16D 110.0 . . ?
H16C C162 H16D 108.4 . . ?
C164 C163 Si3 120.3(2) . . ?
C168 C163 Si3 121.68(19) . . ?
C168 C163 C164 118.0(2) . . ?
C163 C164 H164 119.3 . . ?
C165 C164 C163 121.3(3) . . ?
C165 C164 H164 119.3 . . ?
C164 C165 H165 120.2 . . ?
C164 C165 C166 119.7(3) . . ?
C166 C165 H165 120.2 . . ?
C165 C166 H166 120.0 . . ?
C167 C166 C165 120.0(3) . . ?
C167 C166 H166 120.0 . . ?
C166 C167 H167 119.6 . . ?
C166 C167 C168 120.8(3) . . ?
C168 C167 H167 119.6 . . ?
C163 C168 C167 120.1(3) . . ?
C163 C168 H168 119.9 . . ?
C167 C168 H168 119.9 . . ?
C170 C169 Si3 119.32(17) . . ?
C174 C169 Si3 123.85(17) . . ?
C174 C169 C170 116.8(2) . . ?
C02G C170 C169 122.0(2) . . ?
C02G C170 H170 119.0 . . ?
C169 C170 H170 119.0 . . ?
C02G C172 H172 120.2 . . ?
C173 C172 C02G 119.6(2) . . ?
C173 C172 H172 120.2 . . ?
C172 C173 H173 120.0 . . ?
C172 C173 C174 120.0(2) . . ?
C174 C173 H173 120.0 . . ?
C169 C174 H174 119.1 . . ?
C173 C174 C169 121.8(2) . . ?
C173 C174 H174 119.1 . . ?
N7 C175 C176 120.1(2) . . ?
N7 C175 C180 121.7(2) . . ?
C176 C175 C180 118.0(2) . . ?
C175 C176 C184 120.7(2) . . ?
C177 C176 C175 120.3(2) . . ?
C177 C176 C184 119.0(2) . . ?
C176 C177 H177 119.3 . . ?
C178 C177 C176 121.3(3) . . ?
C178 C177 H177 119.3 . . ?
C177 C178 H178 120.5 . . ?
C177 C178 C179 119.0(2) . . ?
C179 C178 H178 120.5 . . ?
C178 C179 H179 119.2 . . ?
C178 C179 C180 121.6(2) . . ?
C180 C179 H179 119.2 . . ?
C175 C180 C181 119.7(2) . . ?
C179 C180 C175 119.4(2) . . ?
C179 C180 C181 120.8(2) . . ?
C180 C181 H181 107.4 . . ?
C180 C181 C182 110.1(2) . . ?
C180 C181 C183 114.1(2) . . ?
C182 C181 H181 107.4 . . ?
C182 C181 C183 110.1(2) . . ?
C183 C181 H181 107.4 . . ?
C181 C182 H18G 109.5 . . ?
C181 C182 H18H 109.5 . . ?
C181 C182 H18I 109.5 . . ?
H18G C182 H18H 109.5 . . ?
H18G C182 H18I 109.5 . . ?
H18H C182 H18I 109.5 . . ?
C181 C183 H18A 109.5 . . ?
C181 C183 H18B 109.5 . . ?
C181 C183 H18C 109.5 . . ?
H18A C183 H18B 109.5 . . ?
H18A C183 H18C 109.5 . . ?
H18B C183 H18C 109.5 . . ?
C176 C184 H184 107.6 . . ?
C176 C184 C185 112.0(2) . . ?
C176 C184 C186 112.3(2) . . ?
C185 C184 H184 107.6 . . ?
C186 C184 H184 107.6 . . ?
C186 C184 C185 109.7(3) . . ?
C184 C185 H18D 109.5 . . ?
C184 C185 H18E 109.5 . . ?
C184 C185 H18F 109.5 . . ?
H18D C185 H18E 109.5 . . ?
H18D C185 H18F 109.5 . . ?
H18E C185 H18F 109.5 . . ?
C184 C186 H18J 109.5 . . ?
C184 C186 H18K 109.5 . . ?
C184 C186 H18L 109.5 . . ?
H18J C186 H18K 109.5 . . ?
H18J C186 H18L 109.5 . . ?
H18K C186 H18L 109.5 . . ?
N8 C187 C188 120.5(2) . . ?
N8 C187 C192 121.9(2) . . ?
C192 C187 C188 117.5(2) . . ?
C187 C188 C196 121.5(2) . . ?
C189 C188 C187 120.1(2) . . ?
C189 C188 C196 118.4(2) . . ?
C188 C189 H189 119.2 . . ?
C190 C189 C188 121.6(2) . . ?
C190 C189 H189 119.2 . . ?
C189 C190 H190 120.6 . . ?
C189 C190 C191 118.9(2) . . ?
C191 C190 H190 120.6 . . ?
C190 C191 H191 119.2 . . ?
C190 C191 C192 121.6(2) . . ?
C192 C191 H191 119.2 . . ?
C187 C192 C193 120.0(2) . . ?
C191 C192 C187 120.3(2) . . ?
C191 C192 C193 119.7(2) . . ?
C192 C193 H193 107.2 . . ?
C192 C193 C194 111.2(2) . . ?
C192 C193 C195 112.9(2) . . ?
C194 C193 H193 107.2 . . ?
C194 C193 C195 111.0(2) . . ?
C195 C193 H193 107.2 . . ?
C193 C194 H19A 109.5 . . ?
C193 C194 H19B 109.5 . . ?
C193 C194 H19C 109.5 . . ?
H19A C194 H19B 109.5 . . ?
H19A C194 H19C 109.5 . . ?
H19B C194 H19C 109.5 . . ?
C193 C195 H19D 109.5 . . ?
C193 C195 H19E 109.5 . . ?
C193 C195 H19F 109.5 . . ?
H19D C195 H19E 109.5 . . ?
H19D C195 H19F 109.5 . . ?
H19E C195 H19F 109.5 . . ?
C188 C196 H196 107.6 . . ?
C188 C196 C198 110.5(2) . . ?
C197 C196 C188 112.5(3) . . ?
C197 C196 H196 107.6 . . ?
C197 C196 C198 110.9(2) . . ?
C198 C196 H196 107.6 . . ?
C196 C197 H19J 109.5 . . ?
C196 C197 H19K 109.5 . . ?
C196 C197 H19L 109.5 . . ?
H19J C197 H19K 109.5 . . ?
H19J C197 H19L 109.5 . . ?
H19K C197 H19L 109.5 . . ?
C196 C198 H19G 109.5 . . ?
C196 C198 H19H 109.5 . . ?
C196 C198 H19I 109.5 . . ?
H19G C198 H19H 109.5 . . ?
H19G C198 H19I 109.5 . . ?
H19H C198 H19I 109.5 . . ?
N9 C199 C200 113.6(3) . . ?
N9 C199 C206 108.8(2) . . ?
N9 C199 C207 111.8(2) . . ?
N9 C199 C907 116.3(6) . . ?
N9 C199 C900 115.5(7) . . ?
N9 C199 C906 97.2(6) . . ?
C200 C199 C206 107.1(3) . . ?
C200 C199 C207 110.0(3) . . ?
C206 C199 C207 105.1(3) . . ?
C907 C199 C900 111.4(9) . . ?
C907 C199 C906 110.1(8) . . ?
C906 C199 C900 104.5(8) . . ?
C199 C200 H20A 109.1 . . ?
C199 C200 H20B 109.1 . . ?
C199 C200 C201 112.7(3) . . ?
H20A C200 H20B 107.8 . . ?
C201 C200 H20A 109.1 . . ?
C201 C200 H20B 109.1 . . ?
C200 C201 H20C 110.3 . . ?
C200 C201 H20D 110.3 . . ?
C200 C201 C202 107.0(4) . . ?
H20C C201 H20D 108.6 . . ?
C202 C201 H20C 110.3 . . ?
C202 C201 H20D 110.3 . . ?
C201 C202 H20E 108.8 . . ?
C201 C202 H20F 108.8 . . ?
H20E C202 H20F 107.7 . . ?
C203 C202 C201 113.6(4) . . ?
C203 C202 H20E 108.8 . . ?
C203 C202 H20F 108.8 . . ?
N9 C203 C202 112.4(3) . . ?
N9 C203 C204 106.9(5) . . ?
N9 C203 C205 111.4(6) . . ?
C202 C203 C205 111.7(5) . . ?
C204 C203 C202 106.1(5) . . ?
C204 C203 C205 108.1(5) . . ?
C203 C204 H20G 109.5 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
H20G C204 H20H 109.5 . . ?
H20G C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C203 C205 H20J 109.5 . . ?
C203 C205 H20K 109.5 . . ?
C203 C205 H20L 109.5 . . ?
H20J C205 H20K 109.5 . . ?
H20J C205 H20L 109.5 . . ?
H20K C205 H20L 109.5 . . ?
C199 C206 H20M 109.5 . . ?
C199 C206 H20N 109.5 . . ?
C199 C206 H20O 109.5 . . ?
H20M C206 H20N 109.5 . . ?
H20M C206 H20O 109.5 . . ?
H20N C206 H20O 109.5 . . ?
C199 C207 H20P 109.5 . . ?
C199 C207 H20Q 109.5 . . ?
C199 C207 H20R 109.5 . . ?
H20P C207 H20Q 109.5 . . ?
H20P C207 H20R 109.5 . . ?
H20Q C207 H20R 109.5 . . ?
O19 C208 H20X 110.7 . . ?
O19 C208 H20Y 110.7 . . ?
O19 C208 C209 105.4(2) . . ?
H20X C208 H20Y 108.8 . . ?
C209 C208 H20X 110.7 . . ?
C209 C208 H20Y 110.7 . . ?
C208 C209 H20V 111.3 . . ?
C208 C209 H20W 111.3 . . ?
C208 C209 C210 102.2(2) . . ?
H20V C209 H20W 109.2 . . ?
C210 C209 H20V 111.3 . . ?
C210 C209 H20W 111.3 . . ?
C049 C210 C209 103.8(2) . . ?
C049 C210 H21D 111.0 . . ?
C049 C210 H21E 111.0 . . ?
C209 C210 H21D 111.0 . . ?
C209 C210 H21E 111.0 . . ?
H21D C210 H21E 109.0 . . ?
O20 C211 H21P 109.6 . . ?
O20 C211 H21Q 109.6 . . ?
O20 C211 C212 110.3(3) . . ?
H21P C211 H21Q 108.1 . . ?
C212 C211 H21P 109.6 . . ?
C212 C211 H21Q 109.6 . . ?
C211 C212 H21T 110.7 . . ?
C211 C212 H21U 110.7 . . ?
C211 C212 C213 105.4(4) . . ?
H21T C212 H21U 108.8 . . ?
C213 C212 H21T 110.7 . . ?
C213 C212 H21U 110.7 . . ?
C212 C213 H21J 111.0 . . ?
C212 C213 H21K 111.0 . . ?
C212 C213 C214 104.0(3) . . ?
H21J C213 H21K 109.0 . . ?
C214 C213 H21J 111.0 . . ?
C214 C213 H21K 111.0 . . ?
O20 C214 C213 105.1(3) . . ?
O20 C214 H21N 110.7 . . ?
O20 C214 H21O 110.7 . . ?
C213 C214 H21N 110.7 . . ?
C213 C214 H21O 110.7 . . ?
H21N C214 H21O 108.8 . . ?
O21 C215 H21H 110.4 . . ?
O21 C215 H21I 110.4 . . ?
O21 C215 C216 106.6(3) . . ?
H21H C215 H21I 108.6 . . ?
C216 C215 H21H 110.4 . . ?
C216 C215 H21I 110.4 . . ?
C215 C216 H21R 110.9 . . ?
C215 C216 H21S 110.9 . . ?
H21R C216 H21S 108.9 . . ?
C217 C216 C215 104.4(3) . . ?
C217 C216 H21R 110.9 . . ?
C217 C216 H21S 110.9 . . ?
C216 C217 H21V 111.4 . . ?
C216 C217 H21W 111.4 . . ?
C216 C217 C218 101.6(4) . . ?
H21V C217 H21W 109.3 . . ?
C218 C217 H21V 111.4 . . ?
C218 C217 H21W 111.4 . . ?
O21 C218 C217 104.5(3) . . ?
O21 C218 H21F 110.9 . . ?
O21 C218 H21G 110.9 . . ?
C217 C218 H21F 110.9 . . ?
C217 C218 H21G 110.9 . . ?
H21F C218 H21G 108.9 . . ?
O22 C219 H21L 110.4 . . ?
O22 C219 H21M 110.4 . . ?
O22 C219 C220 106.8(3) . . ?
H21L C219 H21M 108.6 . . ?
C220 C219 H21L 110.4 . . ?
C220 C219 H21M 110.4 . . ?
C219 C220 H22O 111.0 . . ?
C219 C220 H22P 111.0 . . ?
C219 C220 C221 103.9(3) . . ?
H22O C220 H22P 109.0 . . ?
C221 C220 H22O 111.0 . . ?
C221 C220 H22P 111.0 . . ?
C220 C221 H22M 111.0 . . ?
C220 C221 H22N 111.0 . . ?
C220 C221 C222 104.0(3) . . ?
H22M C221 H22N 109.0 . . ?
C222 C221 H22M 111.0 . . ?
C222 C221 H22N 111.0 . . ?
O22 C222 C221 107.1(2) . . ?
O22 C222 H22A 110.3 . . ?
O22 C222 H22B 110.3 . . ?
C221 C222 H22A 110.3 . . ?
C221 C222 H22B 110.3 . . ?
H22A C222 H22B 108.5 . . ?
O23 C223 H22I 110.3 . . ?
O23 C223 H22J 110.3 . . ?
O23 C223 C224 107.0(3) . . ?
H22I C223 H22J 108.6 . . ?
C224 C223 H22I 110.3 . . ?
C224 C223 H22J 110.3 . . ?
C223 C224 H22C 110.7 . . ?
C223 C224 H22D 110.7 . . ?
H22C C224 H22D 108.8 . . ?
C225 C224 C223 105.2(3) . . ?
C225 C224 H22C 110.7 . . ?
C225 C224 H22D 110.7 . . ?
C224 C225 H22K 111.1 . . ?
C224 C225 H22L 111.1 . . ?
C224 C225 C226 103.3(3) . . ?
H22K C225 H22L 109.1 . . ?
C226 C225 H22K 111.1 . . ?
C226 C225 H22L 111.1 . . ?
O23 C226 C225 105.5(3) . . ?
O23 C226 H22E 110.6 . . ?
O23 C226 H22F 110.6 . . ?
C225 C226 H22E 110.6 . . ?
C225 C226 H22F 110.6 . . ?
H22E C226 H22F 108.8 . . ?
O24 C227 H22G 110.4 . . ?
O24 C227 H22H 110.4 . . ?
O24 C227 C228 106.5(3) . . ?
H22G C227 H22H 108.6 . . ?
C228 C227 H22G 110.4 . . ?
C228 C227 H22H 110.4 . . ?
C227 C228 H22S 111.4 . . ?
C227 C228 H22T 111.4 . . ?
C227 C228 C229 102.1(3) . . ?
H22S C228 H22T 109.2 . . ?
C229 C228 H22S 111.4 . . ?
C229 C228 H22T 111.4 . . ?
C228 C229 H22Q 111.4 . . ?
C228 C229 H22R 111.4 . . ?
H22Q C229 H22R 109.2 . . ?
C230 C229 C228 102.0(3) . . ?
C230 C229 H22Q 111.4 . . ?
C230 C229 H22R 111.4 . . ?
O24 C230 C229 106.1(2) . . ?
O24 C230 H23D 110.5 . . ?
O24 C230 H23E 110.5 . . ?
C229 C230 H23D 110.5 . . ?
C229 C230 H23E 110.5 . . ?
H23D C230 H23E 108.7 . . ?
C232 C231 Si4 123.47(18) . . ?
C232 C231 C275 116.5(2) . . ?
C275 C231 Si4 120.03(18) . . ?
C231 C232 H232 119.1 . . ?
C233 C232 C231 121.7(2) . . ?
C233 C232 H232 119.1 . . ?
C232 C233 H233 119.8 . . ?
C234 C233 C232 120.3(2) . . ?
C234 C233 H233 119.8 . . ?
C233 C234 H234 120.2 . . ?
C233 C234 C235 119.7(2) . . ?
C235 C234 H234 120.2 . . ?
C234 C235 H235 120.2 . . ?
C275 C235 C234 119.6(2) . . ?
C275 C235 H235 120.2 . . ?
C237 C236 Si4 122.00(18) . . ?
C237 C236 C241 117.2(2) . . ?
C241 C236 Si4 120.55(18) . . ?
C236 C237 H237 119.3 . . ?
C238 C237 C236 121.5(2) . . ?
C238 C237 H237 119.3 . . ?
C237 C238 H238 119.8 . . ?
C239 C238 C237 120.4(2) . . ?
C239 C238 H238 119.8 . . ?
C238 C239 H239 120.3 . . ?
C238 C239 C240 119.4(2) . . ?
C240 C239 H239 120.3 . . ?
C239 C240 H240 119.8 . . ?
C239 C240 C241 120.4(3) . . ?
C241 C240 H240 119.8 . . ?
C236 C241 H241 119.4 . . ?
C240 C241 C236 121.2(2) . . ?
C240 C241 H241 119.4 . . ?
N10 C242 C243 121.0(2) . . ?
N10 C242 C247 120.4(2) . . ?
C247 C242 C243 118.6(2) . . ?
C242 C243 C251 120.0(2) . . ?
C244 C243 C242 119.2(3) . . ?
C244 C243 C251 120.7(3) . . ?
C243 C244 H244 119.2 . . ?
C245 C244 C243 121.5(3) . . ?
C245 C244 H244 119.2 . . ?
C244 C245 H245 120.1 . . ?
C244 C245 C246 119.9(3) . . ?
C246 C245 H245 120.1 . . ?
C245 C246 H246 119.2 . . ?
C245 C246 C247 121.7(3) . . ?
C247 C246 H246 119.2 . . ?
C242 C247 C248 120.9(2) . . ?
C246 C247 C242 119.2(3) . . ?
C246 C247 C248 119.9(3) . . ?
C247 C248 H248 106.9 . . ?
C247 C248 C249 113.9(3) . . ?
C247 C248 C250 111.9(3) . . ?
C249 C248 H248 106.9 . . ?
C250 C248 H248 106.9 . . ?
C250 C248 C249 109.9(3) . . ?
C248 C249 H24A 109.5 . . ?
C248 C249 H24B 109.5 . . ?
C248 C249 H24C 109.5 . . ?
H24A C249 H24B 109.5 . . ?
H24A C249 H24C 109.5 . . ?
H24B C249 H24C 109.5 . . ?
C248 C250 H25G 109.5 . . ?
C248 C250 H25H 109.5 . . ?
C248 C250 H25I 109.5 . . ?
H25G C250 H25H 109.5 . . ?
H25G C250 H25I 109.5 . . ?
H25H C250 H25I 109.5 . . ?
C243 C251 H251 107.5 . . ?
C243 C251 C252 115.0(3) . . ?
C243 C251 C253 109.6(2) . . ?
C252 C251 H251 107.5 . . ?
C252 C251 C253 109.4(3) . . ?
C253 C251 H251 107.5 . . ?
C251 C252 H25D 109.5 . . ?
C251 C252 H25E 109.5 . . ?
C251 C252 H25F 109.5 . . ?
H25D C252 H25E 109.5 . . ?
H25D C252 H25F 109.5 . . ?
H25E C252 H25F 109.5 . . ?
C251 C253 H25A 109.5 . . ?
C251 C253 H25B 109.5 . . ?
C251 C253 H25C 109.5 . . ?
H25A C253 H25B 109.5 . . ?
H25A C253 H25C 109.5 . . ?
H25B C253 H25C 109.5 . . ?
N11 C254 C255 122.1(2) . . ?
N11 C254 C259 120.0(2) . . ?
C255 C254 C259 117.8(2) . . ?
C254 C255 C263 121.0(2) . . ?
C256 C255 C254 119.8(3) . . ?
C256 C255 C263 119.2(2) . . ?
C255 C256 H256 119.1 . . ?
C257 C256 C255 121.9(3) . . ?
C257 C256 H256 119.1 . . ?
C256 C257 H257 120.6 . . ?
C258 C257 C256 118.8(3) . . ?
C258 C257 H257 120.6 . . ?
C257 C258 H258 119.1 . . ?
C257 C258 C259 121.8(3) . . ?
C259 C258 H258 119.1 . . ?
C254 C259 C260 121.2(2) . . ?
C258 C259 C254 119.9(3) . . ?
C258 C259 C260 118.9(3) . . ?
C259 C260 H260 107.5 . . ?
C259 C260 C261 112.5(3) . . ?
C261 C260 H260 107.5 . . ?
C262 C260 C259 113.1(3) . . ?
C262 C260 H260 107.5 . . ?
C262 C260 C261 108.3(3) . . ?
C260 C261 H26R 109.5 . . ?
C260 C261 H26S 109.5 . . ?
C260 C261 H26T 109.5 . . ?
H26R C261 H26S 109.5 . . ?
H26R C261 H26T 109.5 . . ?
H26S C261 H26T 109.5 . . ?
C260 C262 H26O 109.5 . . ?
C260 C262 H26P 109.5 . . ?
C260 C262 H26Q 109.5 . . ?
H26O C262 H26P 109.5 . . ?
H26O C262 H26Q 109.5 . . ?
H26P C262 H26Q 109.5 . . ?
C255 C263 H263 107.5 . . ?
C255 C263 C264 111.2(2) . . ?
C255 C263 C265 112.7(2) . . ?
C264 C263 H263 107.5 . . ?
C264 C263 C265 110.3(2) . . ?
C265 C263 H263 107.5 . . ?
C263 C264 H26F 109.5 . . ?
C263 C264 H26G 109.5 . . ?
C263 C264 H26H 109.5 . . ?
H26F C264 H26G 109.5 . . ?
H26F C264 H26H 109.5 . . ?
H26G C264 H26H 109.5 . . ?
C263 C265 H26I 109.5 . . ?
C263 C265 H26J 109.5 . . ?
C263 C265 H26K 109.5 . . ?
H26I C265 H26J 109.5 . . ?
H26I C265 H26K 109.5 . . ?
H26J C265 H26K 109.5 . . ?
N12 C266 C267 107.2(2) . . ?
N12 C266 C268 114.3(2) . . ?
N12 C266 C269 110.2(2) . . ?
C267 C266 C268 107.8(3) . . ?
C267 C266 C269 107.4(2) . . ?
C268 C266 C269 109.6(2) . . ?
C266 C267 H26A 109.5 . . ?
C266 C267 H26B 109.5 . . ?
C266 C267 H26C 109.5 . . ?
H26A C267 H26B 109.5 . . ?
H26A C267 H26C 109.5 . . ?
H26B C267 H26C 109.5 . . ?
C266 C268 H26L 109.5 . . ?
C266 C268 H26M 109.5 . . ?
C266 C268 H26N 109.5 . . ?
H26L C268 H26M 109.5 . . ?
H26L C268 H26N 109.5 . . ?
H26M C268 H26N 109.5 . . ?
C266 C269 H26D 109.0 . . ?
C266 C269 H26E 109.0 . . ?
H26D C269 H26E 107.8 . . ?
C270 C269 C266 112.7(2) . . ?
C270 C269 H26D 109.0 . . ?
C270 C269 H26E 109.0 . . ?
C269 C270 H27C 110.1 . . ?
C269 C270 H27D 110.1 . . ?
C269 C270 C271 107.8(3) . . ?
H27C C270 H27D 108.5 . . ?
C271 C270 H27C 110.1 . . ?
C271 C270 H27D 110.1 . . ?
C270 C271 H27A 109.2 . . ?
C270 C271 H27B 109.2 . . ?
C270 C271 C272 112.1(3) . . ?
H27A C271 H27B 107.9 . . ?
C272 C271 H27A 109.2 . . ?
C272 C271 H27B 109.2 . . ?
N12 C272 C271 112.3(2) . . ?
N12 C272 C273 114.4(3) . . ?
N12 C272 C274 105.6(3) . . ?
C271 C272 C274 107.1(3) . . ?
C273 C272 C271 109.2(3) . . ?
C273 C272 C274 107.8(3) . . ?
C272 C273 H27H 109.5 . . ?
C272 C273 H27I 109.5 . . ?
C272 C273 H27J 109.5 . . ?
H27H C273 H27I 109.5 . . ?
H27H C273 H27J 109.5 . . ?
H27I C273 H27J 109.5 . . ?
C272 C274 H27E 109.5 . . ?
C272 C274 H27F 109.5 . . ?
C272 C274 H27G 109.5 . . ?
H27E C274 H27F 109.5 . . ?
H27E C274 H27G 109.5 . . ?
H27F C274 H27G 109.5 . . ?
C231 C275 H275 118.9 . . ?
C235 C275 C231 122.2(2) . . ?
C235 C275 H275 118.9 . . ?
O13 C939 H93C 109.6 . . ?
O13 C939 H93D 109.6 . . ?
O13 C939 C940 110.3(11) . . ?
H93C C939 H93D 108.1 . . ?
C940 C939 H93C 109.6 . . ?
C940 C939 H93D 109.6 . . ?
H94A C941 H94B 108.8 . . ?
C942 C941 H94A 110.8 . . ?
C942 C941 H94B 110.8 . . ?
C940 C941 H94A 110.8 . . ?
C940 C941 H94B 110.8 . . ?
C940 C941 C942 105(2) . . ?
O13 C942 C941 101.1(19) . . ?
O13 C942 H94C 111.5 . . ?
O13 C942 H94D 111.5 . . ?
C941 C942 H94C 111.5 . . ?
C941 C942 H94D 111.5 . . ?
H94C C942 H94D 109.4 . . ?
C939 C940 C941 90.5(14) . . ?
C939 C940 H94E 113.6 . . ?
C939 C940 H94F 113.6 . . ?
C941 C940 H94E 113.6 . . ?
C941 C940 H94F 113.6 . . ?
H94E C940 H94F 110.8 . . ?
C147 C948 C149 102.3(5) . . ?
C147 C948 H94G 111.3 . . ?
C147 C948 H94H 111.3 . . ?
C149 C948 H94G 111.3 . . ?
C149 C948 H94H 111.3 . . ?
H94G C948 H94H 109.2 . . ?
O5 C962 H96A 111.3 . . ?
O5 C962 H96B 111.3 . . ?
O5 C962 C963 102.4(10) . . ?
H96A C962 H96B 109.2 . . ?
C963 C962 H96A 111.3 . . ?
C963 C962 H96B 111.3 . . ?
O5 C965 H96C 110.0 . . ?
O5 C965 H96D 110.0 . . ?
O5 C965 C964 108.4(11) . . ?
H96C C965 H96D 108.4 . . ?
C964 C965 H96C 110.0 . . ?
C964 C965 H96D 110.0 . . ?
C965 C964 H96E 111.0 . . ?
C965 C964 H96F 111.0 . . ?
C965 C964 C963 104.0(12) . . ?
H96E C964 H96F 109.0 . . ?
C963 C964 H96E 111.0 . . ?
C963 C964 H96F 111.0 . . ?
C962 C963 H96G 109.6 . . ?
C962 C963 H96H 109.6 . . ?
C964 C963 C962 110.2(12) . . ?
C964 C963 H96G 109.6 . . ?
C964 C963 H96H 109.6 . . ?
H96G C963 H96H 108.1 . . ?
H91A C91 H91B 109.0 . . ?
C90 C91 H91A 111.0 . . ?
C90 C91 H91B 111.0 . . ?
C92 C91 H91A 111.0 . . ?
C92 C91 H91B 111.0 . . ?
C92 C91 C90 103.9(6) . . ?
O12 C93 H93A 110.7 . . ?
O12 C93 H93B 110.7 . . ?
O12 C93 C92 105.2(5) . . ?
H93A C93 H93B 108.8 . . ?
C92 C93 H93A 110.7 . . ?
C92 C93 H93B 110.7 . . ?
O12 C90 C91 105.8(5) . . ?
O12 C90 H90A 110.6 . . ?
O12 C90 H90B 110.6 . . ?
C91 C90 H90A 110.6 . . ?
C91 C90 H90B 110.6 . . ?
H90A C90 H90B 108.7 . . ?
C91 C92 C93 106.1(5) . . ?
C91 C92 H92A 110.5 . . ?
C91 C92 H92B 110.5 . . ?
C93 C92 H92A 110.5 . . ?
C93 C92 H92B 110.5 . . ?
H92A C92 H92B 108.7 . . ?
O18 C959 C160 104.8(5) . . ?
O18 C959 H95A 110.8 . . ?
O18 C959 H95B 110.8 . . ?
C160 C959 H95A 110.8 . . ?
C160 C959 H95B 110.8 . . ?
H95A C959 H95B 108.9 . . ?
O9 C981 C80 105.3(6) . . ?
O9 C981 H98A 110.7 . . ?
O9 C981 H98B 110.7 . . ?
C80 C981 H98A 110.7 . . ?
C80 C981 H98B 110.7 . . ?
H98A C981 H98B 108.8 . . ?
C82 C983 H98C 111.5 . . ?
C82 C983 H98D 111.5 . . ?
C84 C983 C82 101.4(6) . . ?
C84 C983 H98C 111.5 . . ?
C84 C983 H98D 111.5 . . ?
H98C C983 H98D 109.3 . . ?
C37 C44A H44D 109.5 . . ?
C37 C44A H44E 109.5 . . ?
C37 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
H39C C39A H39D 108.2 . . ?
C38A C39A H39C 109.7 . . ?
C38A C39A H39D 109.7 . . ?
C38A C39A C40A 109.9(14) . . ?
C40A C39A H39C 109.7 . . ?
C40A C39A H39D 109.7 . . ?
C37 C45A H45D 109.5 . . ?
C37 C45A H45E 109.5 . . ?
C37 C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C41 C43A H43D 109.5 . . ?
C41 C43A H43E 109.5 . . ?
C41 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C37 C38A H38C 108.3 . . ?
C37 C38A H38D 108.3 . . ?
C39A C38A C37 116.0(13) . . ?
C39A C38A H38C 108.3 . . ?
C39A C38A H38D 108.3 . . ?
H38C C38A H38D 107.4 . . ?
C41 C40A H40C 109.0 . . ?
C41 C40A H40D 109.0 . . ?
C39A C40A C41 112.9(13) . . ?
C39A C40A H40C 109.0 . . ?
C39A C40A H40D 109.0 . . ?
H40C C40A H40D 107.8 . . ?
C41 C42A H42D 109.5 . . ?
C41 C42A H42E 109.5 . . ?
C41 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
H90C C901 H90D 107.1 . . ?
C900 C901 H90C 107.8 . . ?
C900 C901 H90D 107.8 . . ?
C900 C901 C902 118.2(14) . . ?
C902 C901 H90C 107.8 . . ?
C902 C901 H90D 107.8 . . ?
C199 C907 H90E 109.5 . . ?
C199 C907 H90F 109.5 . . ?
C199 C907 H90G 109.5 . . ?
H90E C907 H90F 109.5 . . ?
H90E C907 H90G 109.5 . . ?
H90F C907 H90G 109.5 . . ?
C199 C900 H90H 108.7 . . ?
C199 C900 H90I 108.7 . . ?
C901 C900 C199 114.3(13) . . ?
C901 C900 H90H 108.7 . . ?
C901 C900 H90I 108.7 . . ?
H90H C900 H90I 107.6 . . ?
C901 C902 H90J 110.3 . . ?
C901 C902 H90K 110.3 . . ?
H90J C902 H90K 108.5 . . ?
C903 C902 C901 107.1(15) . . ?
C903 C902 H90J 110.3 . . ?
C903 C902 H90K 110.3 . . ?
C199 C906 H90L 109.5 . . ?
C199 C906 H90M 109.5 . . ?
C199 C906 H90N 109.5 . . ?
H90L C906 H90M 109.5 . . ?
H90L C906 H90N 109.5 . . ?
H90M C906 H90N 109.5 . . ?
N9 C903 C902 110.6(8) . . ?
N9 C903 C904 112.2(17) . . ?
N9 C903 C905 109(3) . . ?
C902 C903 C905 98(2) . . ?
C904 C903 C902 122.4(17) . . ?
C904 C903 C905 102.3(12) . . ?
C903 C904 H2GG 109.5 . . ?
C903 C904 H2HH 109.5 . . ?
C903 C904 H2II 109.5 . . ?
H2GG C904 H2HH 109.5 . . ?
H2GG C904 H2II 109.5 . . ?
H2HH C904 H2II 109.5 . . ?
C903 C905 H2JJ 109.5 . . ?
C903 C905 H2KK 109.5 . . ?
C903 C905 H2LL 109.5 . . ?
H2JJ C905 H2KK 109.5 . . ?
H2JJ C905 H2LL 109.5 . . ?
H2KK C905 H2LL 109.5 . . ?
H99A C991 H99B 108.6 . . ?
C990 C991 H99A 110.4 . . ?
C990 C991 H99B 110.4 . . ?
C992 C991 H99A 110.4 . . ?
C992 C991 H99B 110.4 . . ?
C992 C991 C990 106.8(16) . . ?
O12 C993 H99C 111.0 . . ?
O12 C993 H99D 111.0 . . ?
O12 C993 C992 103.9(12) . . ?
H99C C993 H99D 109.0 . . ?
C992 C993 H99C 111.0 . . ?
C992 C993 H99D 111.0 . . ?
O12 C990 C991 100.0(11) . . ?
O12 C990 H99E 111.8 . . ?
O12 C990 H99F 111.8 . . ?
C991 C990 H99E 111.8 . . ?
C991 C990 H99F 111.8 . . ?
H99E C990 H99F 109.5 . . ?
C991 C992 C993 98.5(13) . . ?
C991 C992 H99G 112.1 . . ?
C991 C992 H99H 112.1 . . ?
C993 C992 H99G 112.1 . . ?
C993 C992 H99H 112.1 . . ?
H99G C992 H99H 109.7 . . ?

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
Zn1 Si1 N1 C25 -165.6(3) . . . . ?
Zn1 Si1 N2 C13 172.1(3) . . . . ?
Zn1 Si1 C1 C2 101.3(2) . . . . ?
Zn1 Si1 C1 C6 -79.2(3) . . . . ?
Zn1 Si1 C7 C8 179.50(17) . . . . ?
Zn1 Si1 C7 C12 0.6(2) . . . . ?
Zn1 N1 C25 C26 -69.2(3) . . . . ?
Zn1 N1 C25 C30 107.1(2) . . . . ?
Zn1 N2 C13 C14 76.0(3) . . . . ?
Zn1 N2 C13 C18 -98.1(3) . . . . ?
Zn1 N3 C37 C38 -174.3(2) . . . . ?
Zn1 N3 C37 C44 61.8(3) . . . . ?
Zn1 N3 C37 C45 -54.2(3) . . . . ?
Zn1 N3 C37 C44A 1.1(7) . . . . ?
Zn1 N3 C37 C45A -111.9(6) . . . . ?
Zn1 N3 C37 C38A 135.5(6) . . . . ?
Zn1 N3 C41 C40 173.2(3) . . . . ?
Zn1 N3 C41 C42 54.9(3) . . . . ?
Zn1 N3 C41 C43 -63.7(3) . . . . ?
Zn1 N3 C41 C43A -10.5(9) . . . . ?
Zn1 N3 C41 C40A -134.9(7) . . . . ?
Zn1 N3 C41 C42A 105.7(7) . . . . ?
Zn2 Si2 N4 C118 -179.6(3) . . . . ?
Zn2 Si2 N5 C106 164.4(3) . . . . ?
Zn2 Si2 C94 C95 -72.5(2) . . . . ?
Zn2 Si2 C94 C99 110.03(19) . . . . ?
Zn2 Si2 C100 C101 -171.14(17) . . . . ?
Zn2 Si2 C100 C105 8.3(2) . . . . ?
Zn2 N4 C118 C119 80.7(3) . . . . ?
Zn2 N4 C118 C123 -96.1(3) . . . . ?
Zn2 N5 C106 C107 68.0(3) . . . . ?
Zn2 N5 C106 C111 -108.6(2) . . . . ?
Zn2 N6 C130 C131 137.5(2) . . . . ?
Zn2 N6 C130 C135 21.6(4) . . . . ?
Zn2 N6 C130 C136 -98.1(3) . . . . ?
Zn2 N6 C134 C133 -139.1(2) . . . . ?
Zn2 N6 C134 C137 -19.1(3) . . . . ?
Zn2 N6 C134 C138 97.5(3) . . . . ?
Zn3 Si3 N7 C175 -171.9(3) . . . . ?
Zn3 Si3 N8 C187 165.2(3) . . . . ?
Zn3 Si3 C163 C164 -101.0(2) . . . . ?
Zn3 Si3 C163 C168 81.0(2) . . . . ?
Zn3 N7 C175 C176 -76.1(3) . . . . ?
Zn3 N7 C175 C180 98.6(3) . . . . ?
Zn3 N8 C187 C188 70.3(3) . . . . ?
Zn3 N8 C187 C192 -106.1(2) . . . . ?
Zn3 N9 C199 C200 173.4(2) . . . . ?
Zn3 N9 C199 C206 54.2(3) . . . . ?
Zn3 N9 C199 C207 -61.5(3) . . . . ?
Zn3 N9 C199 C907 -2.3(7) . . . . ?
Zn3 N9 C199 C900 -135.8(7) . . . . ?
Zn3 N9 C199 C906 114.3(6) . . . . ?
Zn3 N9 C203 C202 -173.4(4) . . . . ?
Zn3 N9 C203 C204 -57.4(5) . . . . ?
Zn3 N9 C203 C205 60.4(5) . . . . ?
Zn3 N9 C903 C902 -174.7(13) . . . . ?
Zn3 N9 C903 C904 -34(2) . . . . ?
Zn3 N9 C903 C905 78.2(18) . . . . ?
Zn4 Si4 N10 C242 162.9(3) . . . . ?
Zn4 Si4 N11 C254 -171.0(3) . . . . ?
Zn4 Si4 C236 C237 99.2(2) . . . . ?
Zn4 Si4 C236 C241 -87.1(2) . . . . ?
Zn4 N10 C242 C243 -108.2(2) . . . . ?
Zn4 N10 C242 C247 68.8(3) . . . . ?
Zn4 N11 C254 C255 106.9(2) . . . . ?
Zn4 N11 C254 C259 -69.7(3) . . . . ?
Zn4 N12 C266 C267 -56.0(3) . . . . ?
Zn4 N12 C266 C268 63.4(3) . . . . ?
Zn4 N12 C266 C269 -172.65(19) . . . . ?
Zn4 N12 C272 C271 172.8(2) . . . . ?
Zn4 N12 C272 C273 -62.0(3) . . . . ?
Zn4 N12 C272 C274 56.4(3) . . . . ?
Na1 O1 C46 C47 -150.5(2) . . . . ?
Na1 O1 C49 C48 172.7(2) . . . . ?
Na1 O2 C50 C51 -166.1(3) . . . . ?
Na1 O2 C53 C52 144.7(2) . . . . ?
Na1 O3 C54 C55 -128.0(3) . . . . ?
Na1 O3 C57 C56 138.2(2) . . . . ?
Na1 O4 C58 C59 -164.3(3) . . . . ?
Na1 O4 C61 C60 178.2(3) . . . . ?
Na1 O5 C62 C63 -145.0(6) . . . . ?
Na1 O5 C65 C64 146.2(5) . . . . ?
Na1 O5 C962 C963 -159.3(9) . . . . ?
Na1 O5 C965 C964 157.8(9) . . . . ?
Na1 O6 C66 C67 129.2(2) . . . . ?
Na1 O6 C69 C68 -132.5(3) . . . . ?
Na2 O7 C70 C71 -150.5(4) . . . . ?
Na2 O7 C73 C72 155.1(3) . . . . ?
Na2 O8 C74 C75 142.7(3) . . . . ?
Na2 O8 C77 C76 -165.7(3) . . . . ?
Na2 O9 C78 C79 -156.4(3) . . . . ?
Na2 O9 C81 C80 178.1(4) . . . . ?
Na2 O9 C981 C80 159.7(4) . . . . ?
Na2 O10 C82 C83 -161.8(4) . . . . ?
Na2 O10 C82 C983 157.2(6) . . . . ?
Na2 O10 C85 C84 179.3(3) . . . . ?
Na2 O11 C86 C87 155.2(2) . . . . ?
Na2 O11 C89 C88 -176.8(2) . . . . ?
Na2 O12 C93 C92 166.5(5) . . . . ?
Na2 O12 C90 C91 -149.4(6) . . . . ?
Na2 O12 C993 C992 131.2(11) . . . . ?
Na2 O12 C990 C991 -136.7(13) . . . . ?
Na3 O13 C139 C140 -143.7(9) . . . . ?
Na3 O13 C142 C141 153.1(15) . . . . ?
Na3 O13 C939 C940 -172.6(9) . . . . ?
Na3 O13 C942 C941 137.7(13) . . . . ?
Na3 O14 C143 C144 -178.2(3) . . . . ?
Na3 O14 C146 C145 -160.6(2) . . . . ?
Na3 O15 C147 C148 147.2(4) . . . . ?
Na3 O15 C147 C948 -177.3(6) . . . . ?
Na3 O15 C150 C149 -162.0(3) . . . . ?
Na3 O16 C151 C152 -175.6(3) . . . . ?
Na3 O16 C154 C153 156.2(3) . . . . ?
Na3 O17 C155 C156 171.3(3) . . . . ?
Na3 O17 C158 C157 -145.9(3) . . . . ?
Na3 O18 C159 C160 173.2(3) . . . . ?
Na3 O18 C162 C161 169.9(3) . . . . ?
Na3 O18 C959 C160 -167.1(3) . . . . ?
Na4 O19 C049 C210 156.9(2) . . . . ?
Na4 O19 C208 C209 -136.7(2) . . . . ?
Na4 O20 C211 C212 131.7(3) . . . . ?
Na4 O20 C214 C213 -129.8(3) . . . . ?
Na4 O21 C215 C216 164.5(3) . . . . ?
Na4 O21 C218 C217 -144.2(3) . . . . ?
Na4 O22 C219 C220 162.4(2) . . . . ?
Na4 O22 C222 C221 178.9(2) . . . . ?
Na4 O23 C223 C224 161.0(2) . . . . ?
Na4 O23 C226 C225 -149.0(2) . . . . ?
Na4 O24 C227 C228 171.2(3) . . . . ?
Na4 O24 C230 C229 164.8(2) . . . . ?
Si1 Zn1 N3 C37 -80.9(4) . . . . ?
Si1 Zn1 N3 C41 68.3(4) . . . . ?
Si1 N1 C25 C26 91.0(3) . . . . ?
Si1 N1 C25 C30 -92.6(3) . . . . ?
Si1 N2 C13 C14 -94.1(3) . . . . ?
Si1 N2 C13 C18 91.8(3) . . . . ?
Si1 C1 C2 C3 -179.1(2) . . . . ?
Si1 C1 C6 C5 178.7(3) . . . . ?
Si1 C7 C8 C9 -178.8(2) . . . . ?
Si1 C7 C12 C11 178.66(19) . . . . ?
Si2 Zn2 N6 C130 110.9(3) . . . . ?
Si2 Zn2 N6 C134 -58.3(4) . . . . ?
Si2 N4 C118 C119 -99.8(3) . . . . ?
Si2 N4 C118 C123 83.4(3) . . . . ?
Si2 N5 C106 C107 -91.5(3) . . . . ?
Si2 N5 C106 C111 91.9(3) . . . . ?
Si2 C94 C95 C96 -178.4(2) . . . . ?
Si2 C94 C99 C98 177.58(18) . . . . ?
Si2 C100 C101 C102 179.62(18) . . . . ?
Si2 C100 C105 C104 -179.66(19) . . . . ?
Si3 Zn3 N9 C199 80.9(4) . . . . ?
Si3 Zn3 N9 C203 -66.8(6) . . . . ?
Si3 Zn3 N9 C903 -68.2(16) . . . . ?
Si3 N7 C175 C176 93.5(3) . . . . ?
Si3 N7 C175 C180 -91.8(3) . . . . ?
Si3 N8 C187 C188 -89.3(3) . . . . ?
Si3 N8 C187 C192 94.2(3) . . . . ?
Si3 C163 C164 C165 -179.0(2) . . . . ?
Si3 C163 C168 C167 -179.3(2) . . . . ?
Si3 C169 C170 C02G -177.69(19) . . . . ?
Si3 C169 C174 C173 177.21(19) . . . . ?
Si4 Zn4 N12 C266 -64.6(4) . . . . ?
Si4 Zn4 N12 C272 79.0(4) . . . . ?
Si4 N10 C242 C243 94.6(3) . . . . ?
Si4 N10 C242 C247 -88.4(3) . . . . ?
Si4 N11 C254 C255 -85.6(3) . . . . ?
Si4 N11 C254 C259 97.8(3) . . . . ?
Si4 C231 C232 C233 -177.36(19) . . . . ?
Si4 C231 C275 C235 177.3(2) . . . . ?
Si4 C236 C237 C238 174.7(2) . . . . ?
Si4 C236 C241 C240 -174.4(2) . . . . ?
O1 C46 C47 C48 -32.4(4) . . . . ?
O2 C50 C51 C52 16.8(5) . . . . ?
O3 C54 C55 C56 -34.4(4) . . . . ?
O4 C58 C59 C60 -23.4(5) . . . . ?
O5 C62 C63 C64 -22.9(10) . . . . ?
O5 C962 C963 C964 -9.0(17) . . . . ?
O5 C965 C964 C963 10(2) . . . . ?
O6 C66 C67 C68 28.9(4) . . . . ?
O7 C70 C71 C72 -18.1(8) . . . . ?
O8 C74 C75 C76 37.4(4) . . . . ?
O9 C78 C79 C80 -25.3(5) . . . . ?
O10 C82 C83 C84 -31.1(7) . . . . ?
O10 C82 C983 C84 32.5(11) . . . . ?
O11 C86 C87 C88 32.3(4) . . . . ?
O12 C93 C92 C91 -17.5(10) . . . . ?
O12 C993 C992 C991 35.0(18) . . . . ?
O13 C139 C140 C141 -42.2(15) . . . . ?
O13 C939 C940 C941 40.3(17) . . . . ?
O14 C143 C144 C145 -28.5(5) . . . . ?
O15 C147 C148 C149 35.8(7) . . . . ?
O15 C147 C948 C149 -19.8(10) . . . . ?
O16 C151 C152 C153 16.8(5) . . . . ?
O17 C155 C156 C157 -24.7(4) . . . . ?
O18 C159 C160 C161 30.2(6) . . . . ?
O19 C049 C210 C209 -14.9(3) . . . . ?
O19 C208 C209 C210 -35.8(3) . . . . ?
O20 C211 C212 C213 16.5(6) . . . . ?
O21 C215 C216 C217 -17.5(5) . . . . ?
O22 C219 C220 C221 28.9(4) . . . . ?
O23 C223 C224 C225 4.4(4) . . . . ?
O24 C227 C228 C229 33.4(4) . . . . ?
N1 Zn1 N3 C37 -163.08(17) . . . . ?
N1 Zn1 N3 C41 -13.9(3) . . . . ?
N1 Si1 N2 Zn1 -10.24(10) . . . . ?
N1 Si1 N2 C13 161.8(3) . . . . ?
N1 Si1 C1 C2 44.0(2) . . . . ?
N1 Si1 C1 C6 -136.6(2) . . . . ?
N1 Si1 C7 C8 -126.5(2) . . . . ?
N1 Si1 C7 C12 54.5(2) . . . . ?
N1 C25 C26 C27 175.9(2) . . . . ?
N1 C25 C26 C34 -3.0(4) . . . . ?
N1 C25 C30 C29 -176.0(2) . . . . ?
N1 C25 C30 C31 4.7(3) . . . . ?
N2 Zn1 N3 C37 -1.8(3) . . . . ?
N2 Zn1 N3 C41 147.36(19) . . . . ?
N2 Si1 N1 Zn1 10.23(10) . . . . ?
N2 Si1 N1 C25 -155.3(2) . . . . ?
N2 Si1 C1 C2 157.5(2) . . . . ?
N2 Si1 C1 C6 -23.0(3) . . . . ?
N2 Si1 C7 C8 125.0(2) . . . . ?
N2 Si1 C7 C12 -53.9(2) . . . . ?
N2 C13 C14 C15 -167.5(3) . . . . ?
N2 C13 C14 C22 10.8(4) . . . . ?
N2 C13 C18 C17 167.3(3) . . . . ?
N2 C13 C18 C19 -13.8(4) . . . . ?
N3 C37 C38 C39 -47.1(5) . . . . ?
N3 C37 C38A C39A 32.7(14) . . . . ?
N3 C41 C40 C39 49.4(5) . . . . ?
N3 C41 C40A C39A -33.8(15) . . . . ?
N4 Zn2 N6 C130 14.0(3) . . . . ?
N4 Zn2 N6 C134 -155.22(17) . . . . ?
N4 Si2 N5 Zn2 -13.43(9) . . . . ?
N4 Si2 N5 C106 150.9(2) . . . . ?
N4 Si2 C94 C95 -129.66(19) . . . . ?
N4 Si2 C94 C99 52.9(2) . . . . ?
N4 Si2 C100 C101 -117.5(2) . . . . ?
N4 Si2 C100 C105 61.9(2) . . . . ?
N4 C118 C119 C120 -177.1(2) . . . . ?
N4 C118 C119 C127 4.2(4) . . . . ?
N4 C118 C123 C122 178.0(2) . . . . ?
N4 C118 C123 C124 0.7(3) . . . . ?
N5 Zn2 N6 C130 -176.93(19) . . . . ?
N5 Zn2 N6 C134 13.8(3) . . . . ?
N5 Si2 N4 Zn2 13.48(9) . . . . ?
N5 Si2 N4 C118 -166.2(2) . . . . ?
N5 Si2 C94 C95 -16.1(2) . . . . ?
N5 Si2 C94 C99 166.47(17) . . . . ?
N5 Si2 C100 C101 134.58(19) . . . . ?
N5 Si2 C100 C105 -46.0(2) . . . . ?
N5 C106 C107 C108 -176.0(2) . . . . ?
N5 C106 C107 C115 2.7(3) . . . . ?
N5 C106 C111 C110 176.0(2) . . . . ?
N5 C106 C111 C112 -6.1(3) . . . . ?
N6 C130 C131 C132 53.4(4) . . . . ?
N7 Zn3 N9 C199 -0.4(3) . . . . ?
N7 Zn3 N9 C203 -148.1(4) . . . . ?
N7 Zn3 N9 C903 -149.5(15) . . . . ?
N7 Si3 N8 Zn3 -9.75(9) . . . . ?
N7 Si3 N8 C187 155.4(2) . . . . ?
N7 Si3 C163 C164 -157.69(18) . . . . ?
N7 Si3 C163 C168 24.3(2) . . . . ?
N7 C175 C176 C177 169.1(2) . . . . ?
N7 C175 C176 C184 -9.9(3) . . . . ?
N7 C175 C180 C179 -169.0(2) . . . . ?
N7 C175 C180 C181 13.0(3) . . . . ?
N8 Zn3 N9 C199 162.58(16) . . . . ?
N8 Zn3 N9 C203 14.9(5) . . . . ?
N8 Zn3 N9 C903 13.5(16) . . . . ?
N8 Si3 N7 Zn3 9.76(9) . . . . ?
N8 Si3 N7 C175 -162.1(3) . . . . ?
N8 Si3 C163 C164 -44.2(2) . . . . ?
N8 Si3 C163 C168 137.8(2) . . . . ?
N8 C187 C188 C189 -176.3(2) . . . . ?
N8 C187 C188 C196 2.5(4) . . . . ?
N8 C187 C192 C191 176.4(2) . . . . ?
N8 C187 C192 C193 -4.1(3) . . . . ?
N9 C199 C200 C201 49.4(4) . . . . ?
N9 C199 C900 C901 -32.0(16) . . . . ?
N10 Zn4 N12 C266 12.5(3) . . . . ?
N10 Zn4 N12 C272 156.1(2) . . . . ?
N10 Si4 N11 Zn4 9.94(9) . . . . ?
N10 Si4 N11 C254 -161.1(2) . . . . ?
N10 Si4 C236 C237 154.12(19) . . . . ?
N10 Si4 C236 C241 -32.2(2) . . . . ?
N10 C242 C243 C244 176.1(2) . . . . ?
N10 C242 C243 C251 -7.6(3) . . . . ?
N10 C242 C247 C246 -175.9(2) . . . . ?
N10 C242 C247 C248 4.1(4) . . . . ?
N11 Zn4 N12 C266 -148.56(16) . . . . ?
N11 Zn4 N12 C272 -4.9(3) . . . . ?
N11 Si4 N10 Zn4 -10.07(10) . . . . ?
N11 Si4 N10 C242 152.8(3) . . . . ?
N11 Si4 C236 C237 39.5(2) . . . . ?
N11 Si4 C236 C241 -146.8(2) . . . . ?
N11 C254 C255 C256 -177.2(2) . . . . ?
N11 C254 C255 C263 2.7(4) . . . . ?
N11 C254 C259 C258 176.8(2) . . . . ?
N11 C254 C259 C260 -3.2(4) . . . . ?
N12 C266 C269 C270 -52.8(3) . . . . ?
C1 Si1 N1 Zn1 133.46(10) . . . . ?
C1 Si1 N1 C25 -32.1(3) . . . . ?
C1 Si1 N2 Zn1 -134.22(9) . . . . ?
C1 Si1 N2 C13 37.8(3) . . . . ?
C1 Si1 C7 C8 -0.6(2) . . . . ?
C1 Si1 C7 C12 -179.58(18) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C1 C6 C5 -1.8(5) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C02G C172 C173 C174 0.0(4) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C4 C5 C6 C1 0.9(6) . . . . ?
C6 C1 C2 C3 1.4(4) . . . . ?
C7 Si1 N1 Zn1 -107.76(9) . . . . ?
C7 Si1 N1 C25 86.7(3) . . . . ?
C7 Si1 N2 Zn1 106.38(10) . . . . ?
C7 Si1 N2 C13 -81.6(3) . . . . ?
C7 Si1 C1 C2 -78.5(2) . . . . ?
C7 Si1 C1 C6 101.0(2) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C8 C7 C12 C11 -0.4(3) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 C11 C12 C7 0.2(4) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
C13 C14 C15 C16 -1.8(5) . . . . ?
C13 C14 C22 C23 133.5(3) . . . . ?
C13 C14 C22 C24 -103.2(3) . . . . ?
C13 C18 C19 C20 -88.5(3) . . . . ?
C13 C18 C19 C21 146.8(2) . . . . ?
C14 C13 C18 C17 -6.9(4) . . . . ?
C14 C13 C18 C19 172.0(2) . . . . ?
C14 C15 C16 C17 -3.3(6) . . . . ?
C15 C14 C22 C23 -48.2(4) . . . . ?
C15 C14 C22 C24 75.1(3) . . . . ?
C15 C16 C17 C18 3.3(6) . . . . ?
C16 C17 C18 C13 2.0(5) . . . . ?
C16 C17 C18 C19 -176.9(3) . . . . ?
C17 C18 C19 C20 90.3(3) . . . . ?
C17 C18 C19 C21 -34.4(4) . . . . ?
C18 C13 C14 C15 6.9(4) . . . . ?
C18 C13 C14 C22 -174.8(2) . . . . ?
C22 C14 C15 C16 179.9(3) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
C25 C26 C34 C35 115.8(3) . . . . ?
C25 C26 C34 C36 -119.4(3) . . . . ?
C25 C30 C31 C32 103.9(3) . . . . ?
C25 C30 C31 C33 -131.0(3) . . . . ?
C26 C25 C30 C29 0.4(3) . . . . ?
C26 C25 C30 C31 -178.9(2) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C27 C26 C34 C35 -63.2(3) . . . . ?
C27 C26 C34 C36 61.6(4) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C28 C29 C30 C25 0.1(4) . . . . ?
C28 C29 C30 C31 179.5(2) . . . . ?
C29 C30 C31 C32 -75.5(3) . . . . ?
C29 C30 C31 C33 49.7(3) . . . . ?
C30 C25 C26 C27 -0.5(4) . . . . ?
C30 C25 C26 C34 -179.5(2) . . . . ?
C34 C26 C27 C28 179.1(3) . . . . ?
C37 N3 C41 C40 -38.2(4) . . . . ?
C37 N3 C41 C42 -156.5(3) . . . . ?
C37 N3 C41 C43 85.0(4) . . . . ?
C37 N3 C41 C43A 138.2(9) . . . . ?
C37 N3 C41 C40A 13.7(7) . . . . ?
C37 N3 C41 C42A -105.7(7) . . . . ?
C37 C38 C39 C40 57.2(5) . . . . ?
C41 N3 C37 C38 37.8(4) . . . . ?
C41 N3 C37 C44 -86.1(3) . . . . ?
C41 N3 C37 C45 157.8(3) . . . . ?
C41 N3 C37 C44A -146.8(6) . . . . ?
C41 N3 C37 C45A 100.1(6) . . . . ?
C41 N3 C37 C38A -12.5(7) . . . . ?
C38 C39 C40 C41 -58.9(5) . . . . ?
C42 C41 C40 C39 167.2(4) . . . . ?
C43 C41 C40 C39 -73.7(5) . . . . ?
C44 C37 C38 C39 77.8(5) . . . . ?
C45 C37 C38 C39 -168.2(4) . . . . ?
C46 O1 C49 C48 10.5(4) . . . . ?
C46 C47 C48 C49 37.6(4) . . . . ?
C47 C48 C49 O1 -30.6(4) . . . . ?
C49 O1 C46 C47 13.6(4) . . . . ?
C049 O19 C208 C209 27.5(3) . . . . ?
C50 O2 C53 C52 -27.6(4) . . . . ?
C50 C51 C52 C53 -32.2(4) . . . . ?
C51 C52 C53 O2 37.1(4) . . . . ?
C53 O2 C50 C51 6.2(5) . . . . ?
C54 O3 C57 C56 -31.8(4) . . . . ?
C54 C55 C56 C57 14.8(4) . . . . ?
C55 C56 C57 O3 9.9(4) . . . . ?
C57 O3 C54 C55 42.8(4) . . . . ?
C58 O4 C61 C60 -2.5(5) . . . . ?
C58 C59 C60 C61 21.5(5) . . . . ?
C59 C60 C61 O4 -12.1(5) . . . . ?
C61 O4 C58 C59 16.4(5) . . . . ?
C62 O5 C65 C64 -37.2(9) . . . . ?
C62 C63 C64 C65 0.0(10) . . . . ?
C63 C64 C65 O5 22.4(10) . . . . ?
C65 O5 C62 C63 37.9(9) . . . . ?
C66 O6 C69 C68 35.4(4) . . . . ?
C66 C67 C68 C69 -7.3(4) . . . . ?
C67 C68 C69 O6 -16.6(4) . . . . ?
C69 O6 C66 C67 -40.5(3) . . . . ?
C70 O7 C73 C72 -15.4(6) . . . . ?
C70 C71 C72 C73 8.8(8) . . . . ?
C71 C72 C73 O7 3.7(8) . . . . ?
C73 O7 C70 C71 20.6(6) . . . . ?
C74 O8 C77 C76 -4.0(5) . . . . ?
C74 C75 C76 C77 -38.9(4) . . . . ?
C75 C76 C77 O8 26.9(5) . . . . ?
C77 O8 C74 C75 -21.8(5) . . . . ?
C78 O9 C81 C80 10.5(9) . . . . ?
C78 O9 C981 C80 -32.1(9) . . . . ?
C78 C79 C80 C81 31.0(7) . . . . ?
C78 C79 C80 C981 5.4(7) . . . . ?
C79 C80 C81 O9 -25.9(9) . . . . ?
C79 C80 C981 O9 15.7(10) . . . . ?
C81 O9 C78 C79 9.6(7) . . . . ?
C82 O10 C85 C84 -11.7(6) . . . . ?
C82 C83 C84 C85 23.2(8) . . . . ?
C83 C84 C85 O10 -8.0(7) . . . . ?
C85 O10 C82 C83 27.7(7) . . . . ?
C85 O10 C82 C983 -13.4(8) . . . . ?
C85 C84 C983 C82 -37.9(10) . . . . ?
C86 O11 C89 C88 -1.4(4) . . . . ?
C86 C87 C88 C89 -32.2(4) . . . . ?
C87 C88 C89 O11 21.1(4) . . . . ?
C89 O11 C86 C87 -20.1(4) . . . . ?
C94 Si2 N4 Zn2 136.99(9) . . . . ?
C94 Si2 N4 C118 -42.6(3) . . . . ?
C94 Si2 N5 Zn2 -137.59(8) . . . . ?
C94 Si2 N5 C106 26.8(3) . . . . ?
C94 Si2 C100 C101 8.6(2) . . . . ?
C94 Si2 C100 C105 -171.98(18) . . . . ?
C94 C95 C96 C97 1.7(4) . . . . ?
C95 C94 C99 C98 0.0(3) . . . . ?
C95 C96 C97 C98 -1.7(4) . . . . ?
C96 C97 C98 C99 0.9(4) . . . . ?
C97 C98 C99 C94 0.0(4) . . . . ?
C99 C94 C95 C96 -0.8(4) . . . . ?
C100 Si2 N4 Zn2 -103.97(9) . . . . ?
C100 Si2 N4 C118 76.4(2) . . . . ?
C100 Si2 N5 Zn2 102.74(9) . . . . ?
C100 Si2 N5 C106 -92.9(3) . . . . ?
C100 Si2 C94 C95 107.9(2) . . . . ?
C100 Si2 C94 C99 -69.6(2) . . . . ?
C100 C101 C102 C103 0.1(4) . . . . ?
C101 C100 C105 C104 -0.2(3) . . . . ?
C101 C102 C103 C104 -0.3(4) . . . . ?
C102 C103 C104 C105 0.3(4) . . . . ?
C103 C104 C105 C100 0.0(4) . . . . ?
C105 C100 C101 C102 0.2(3) . . . . ?
C106 C107 C108 C109 -0.2(4) . . . . ?
C106 C107 C115 C116 136.1(3) . . . . ?
C106 C107 C115 C117 -98.7(3) . . . . ?
C106 C111 C112 C113 142.4(3) . . . . ?
C106 C111 C112 C114 -92.9(3) . . . . ?
C107 C106 C111 C110 -0.6(3) . . . . ?
C107 C106 C111 C112 177.2(2) . . . . ?
C107 C108 C109 C110 -0.5(4) . . . . ?
C108 C107 C115 C116 -45.1(3) . . . . ?
C108 C107 C115 C117 80.0(3) . . . . ?
C108 C109 C110 C111 0.6(4) . . . . ?
C109 C110 C111 C106 0.0(4) . . . . ?
C109 C110 C111 C112 -177.8(2) . . . . ?
C110 C111 C112 C113 -39.8(4) . . . . ?
C110 C111 C112 C114 85.0(3) . . . . ?
C111 C106 C107 C108 0.7(3) . . . . ?
C111 C106 C107 C115 179.5(2) . . . . ?
C115 C107 C108 C109 -178.9(2) . . . . ?
C118 C119 C120 C121 -0.5(4) . . . . ?
C118 C119 C127 C128 -134.5(3) . . . . ?
C118 C119 C127 C129 101.6(3) . . . . ?
C118 C123 C124 C125 -143.4(2) . . . . ?
C118 C123 C124 C126 92.0(3) . . . . ?
C119 C118 C123 C122 1.1(3) . . . . ?
C119 C118 C123 C124 -176.3(2) . . . . ?
C119 C120 C121 C122 0.4(5) . . . . ?
C120 C119 C127 C128 46.8(4) . . . . ?
C120 C119 C127 C129 -77.1(3) . . . . ?
C120 C121 C122 C123 0.5(5) . . . . ?
C121 C122 C123 C118 -1.2(4) . . . . ?
C121 C122 C123 C124 176.2(3) . . . . ?
C122 C123 C124 C125 39.3(3) . . . . ?
C122 C123 C124 C126 -85.4(3) . . . . ?
C123 C118 C119 C120 -0.2(3) . . . . ?
C123 C118 C119 C127 -178.9(2) . . . . ?
C127 C119 C120 C121 178.2(3) . . . . ?
C130 N6 C134 C133 51.4(3) . . . . ?
C130 N6 C134 C137 171.4(3) . . . . ?
C130 N6 C134 C138 -72.0(3) . . . . ?
C130 C131 C132 C133 -54.5(4) . . . . ?
C131 C132 C133 C134 52.9(4) . . . . ?
C132 C133 C134 N6 -50.2(3) . . . . ?
C132 C133 C134 C137 -170.3(3) . . . . ?
C132 C133 C134 C138 76.4(3) . . . . ?
C134 N6 C130 C131 -52.9(3) . . . . ?
C134 N6 C130 C135 -168.7(3) . . . . ?
C134 N6 C130 C136 71.6(3) . . . . ?
C135 C130 C131 C132 169.2(3) . . . . ?
C136 C130 C131 C132 -74.9(4) . . . . ?
C139 O13 C142 C141 -38(3) . . . . ?
C139 C140 C141 C142 21(2) . . . . ?
C140 C141 C142 O13 8(3) . . . . ?
C142 O13 C139 C140 49(2) . . . . ?
C143 O14 C146 C145 9.5(4) . . . . ?
C143 C144 C145 C146 33.3(5) . . . . ?
C144 C145 C146 O14 -26.8(4) . . . . ?
C146 O14 C143 C144 12.1(5) . . . . ?
C147 O15 C150 C149 20.5(5) . . . . ?
C147 C148 C149 C150 -23.1(7) . . . . ?
C148 C149 C150 O15 3.2(7) . . . . ?
C150 O15 C147 C148 -35.1(6) . . . . ?
C150 O15 C147 C948 0.5(8) . . . . ?
C150 C149 C948 C147 30.4(8) . . . . ?
C151 O16 C154 C153 -25.8(5) . . . . ?
C151 C152 C153 C154 -31.4(5) . . . . ?
C152 C153 C154 O16 35.7(5) . . . . ?
C154 O16 C151 C152 6.4(5) . . . . ?
C155 O17 C158 C157 25.9(5) . . . . ?
C155 C156 C157 C158 39.6(4) . . . . ?
C156 C157 C158 O17 -40.0(5) . . . . ?
C158 O17 C155 C156 0.6(5) . . . . ?
C159 O18 C162 C161 8.6(6) . . . . ?
C159 C160 C161 C162 -24.5(6) . . . . ?
C160 C161 C162 O18 11.5(5) . . . . ?
C161 C160 C959 O18 -18.9(8) . . . . ?
C162 O18 C159 C160 -24.3(6) . . . . ?
C162 O18 C959 C160 26.4(7) . . . . ?
C163 Si3 N7 Zn3 133.26(9) . . . . ?
C163 Si3 N7 C175 -38.6(3) . . . . ?
C163 Si3 N8 Zn3 -133.31(9) . . . . ?
C163 Si3 N8 C187 31.9(3) . . . . ?
C163 C164 C165 C166 -1.2(4) . . . . ?
C164 C163 C168 C167 2.7(4) . . . . ?
C164 C165 C166 C167 1.6(5) . . . . ?
C165 C166 C167 C168 0.1(5) . . . . ?
C166 C167 C168 C163 -2.3(5) . . . . ?
C168 C163 C164 C165 -1.0(4) . . . . ?
C169 Si3 N7 Zn3 -107.93(9) . . . . ?
C169 Si3 N7 C175 80.2(3) . . . . ?
C169 Si3 N8 Zn3 108.57(9) . . . . ?
C169 Si3 N8 C187 -86.3(2) . . . . ?
C169 Si3 C163 C164 78.5(2) . . . . ?
C169 Si3 C163 C168 -99.5(2) . . . . ?
C170 C02G C172 C173 -0.4(4) . . . . ?
C170 C169 C174 C173 -0.4(3) . . . . ?
C172 C02G C170 C169 0.4(4) . . . . ?
C172 C173 C174 C169 0.4(4) . . . . ?
C174 C169 C170 C02G 0.0(3) . . . . ?
C175 C176 C177 C178 1.5(5) . . . . ?
C175 C176 C184 C185 -134.9(2) . . . . ?
C175 C176 C184 C186 101.2(3) . . . . ?
C175 C180 C181 C182 92.5(3) . . . . ?
C175 C180 C181 C183 -143.1(2) . . . . ?
C176 C175 C180 C179 5.9(4) . . . . ?
C176 C175 C180 C181 -172.2(2) . . . . ?
C176 C177 C178 C179 2.7(5) . . . . ?
C177 C176 C184 C185 46.1(3) . . . . ?
C177 C176 C184 C186 -77.9(3) . . . . ?
C177 C178 C179 C180 -2.5(5) . . . . ?
C178 C179 C180 C175 -1.8(5) . . . . ?
C178 C179 C180 C181 176.2(3) . . . . ?
C179 C180 C181 C182 -85.5(3) . . . . ?
C179 C180 C181 C183 38.8(4) . . . . ?
C180 C175 C176 C177 -5.8(4) . . . . ?
C180 C175 C176 C184 175.2(2) . . . . ?
C184 C176 C177 C178 -179.4(3) . . . . ?
C187 C188 C189 C190 -0.1(4) . . . . ?
C187 C188 C196 C197 121.1(3) . . . . ?
C187 C188 C196 C198 -114.4(3) . . . . ?
C187 C192 C193 C194 -104.1(3) . . . . ?
C187 C192 C193 C195 130.5(2) . . . . ?
C188 C187 C192 C191 -0.1(3) . . . . ?
C188 C187 C192 C193 179.3(2) . . . . ?
C188 C189 C190 C191 -0.2(4) . . . . ?
C189 C188 C196 C197 -60.1(3) . . . . ?
C189 C188 C196 C198 64.4(3) . . . . ?
C189 C190 C191 C192 0.3(4) . . . . ?
C190 C191 C192 C187 -0.2(4) . . . . ?
C190 C191 C192 C193 -179.6(3) . . . . ?
C191 C192 C193 C194 75.4(3) . . . . ?
C191 C192 C193 C195 -50.1(3) . . . . ?
C192 C187 C188 C189 0.3(3) . . . . ?
C192 C187 C188 C196 179.1(2) . . . . ?
C196 C188 C189 C190 -178.9(3) . . . . ?
C199 N9 C203 C202 39.4(7) . . . . ?
C199 N9 C203 C204 155.4(3) . . . . ?
C199 N9 C203 C205 -86.8(4) . . . . ?
C199 N9 C903 C902 37(3) . . . . ?
C199 N9 C903 C904 177.7(12) . . . . ?
C199 N9 C903 C905 -69.9(13) . . . . ?
C199 C200 C201 C202 -57.6(5) . . . . ?
C200 C201 C202 C203 58.1(5) . . . . ?
C201 C202 C203 N9 -49.2(8) . . . . ?
C201 C202 C203 C204 -165.6(5) . . . . ?
C201 C202 C203 C205 76.9(6) . . . . ?
C203 N9 C199 C200 -40.0(5) . . . . ?
C203 N9 C199 C206 -159.2(4) . . . . ?
C203 N9 C199 C207 85.2(5) . . . . ?
C206 C199 C200 C201 169.5(4) . . . . ?
C207 C199 C200 C201 -76.7(4) . . . . ?
C208 O19 C049 C210 -7.7(4) . . . . ?
C208 C209 C210 C049 30.3(3) . . . . ?
C211 O20 C214 C213 33.4(4) . . . . ?
C211 C212 C213 C214 4.8(5) . . . . ?
C212 C213 C214 O20 -23.4(4) . . . . ?
C214 O20 C211 C212 -31.7(5) . . . . ?
C215 O21 C218 C217 27.5(4) . . . . ?
C215 C216 C217 C218 32.8(5) . . . . ?
C216 C217 C218 O21 -37.2(4) . . . . ?
C218 O21 C215 C216 -6.5(4) . . . . ?
C219 O22 C222 C221 -1.3(4) . . . . ?
C219 C220 C221 C222 -28.8(4) . . . . ?
C220 C221 C222 O22 19.0(4) . . . . ?
C222 O22 C219 C220 -17.4(4) . . . . ?
C223 O23 C226 C225 36.1(3) . . . . ?
C223 C224 C225 C226 16.5(4) . . . . ?
C224 C225 C226 O23 -32.3(4) . . . . ?
C226 O23 C223 C224 -25.1(3) . . . . ?
C227 O24 C230 C229 -7.6(4) . . . . ?
C227 C228 C229 C230 -36.8(4) . . . . ?
C228 C229 C230 O24 27.6(4) . . . . ?
C230 O24 C227 C228 -16.8(4) . . . . ?
C231 Si4 N10 Zn4 107.97(10) . . . . ?
C231 Si4 N10 C242 -89.2(3) . . . . ?
C231 Si4 N11 Zn4 -107.70(9) . . . . ?
C231 Si4 N11 C254 81.3(3) . . . . ?
C231 Si4 C236 C237 -84.4(2) . . . . ?
C231 Si4 C236 C241 89.4(2) . . . . ?
C231 C232 C233 C234 -0.1(4) . . . . ?
C232 C231 C275 C235 -0.8(4) . . . . ?
C232 C233 C234 C235 -0.3(4) . . . . ?
C233 C234 C235 C275 0.2(4) . . . . ?
C234 C235 C275 C231 0.4(4) . . . . ?
C236 Si4 N10 Zn4 -135.77(9) . . . . ?
C236 Si4 N10 C242 27.1(3) . . . . ?
C236 Si4 N11 Zn4 133.50(9) . . . . ?
C236 Si4 N11 C254 -37.5(3) . . . . ?
C236 C237 C238 C239 -0.2(4) . . . . ?
C237 C236 C241 C240 -0.4(4) . . . . ?
C237 C238 C239 C240 -0.9(4) . . . . ?
C238 C239 C240 C241 1.3(5) . . . . ?
C239 C240 C241 C236 -0.6(5) . . . . ?
C241 C236 C237 C238 0.8(4) . . . . ?
C242 C243 C244 C245 0.4(4) . . . . ?
C242 C243 C251 C252 144.2(3) . . . . ?
C242 C243 C251 C253 -92.1(3) . . . . ?
C242 C247 C248 C249 134.9(3) . . . . ?
C242 C247 C248 C250 -99.7(3) . . . . ?
C243 C242 C247 C246 1.1(4) . . . . ?
C243 C242 C247 C248 -178.8(2) . . . . ?
C243 C244 C245 C246 -0.1(5) . . . . ?
C244 C243 C251 C252 -39.6(4) . . . . ?
C244 C243 C251 C253 84.1(3) . . . . ?
C244 C245 C246 C247 0.3(5) . . . . ?
C245 C246 C247 C242 -0.8(5) . . . . ?
C245 C246 C247 C248 179.2(3) . . . . ?
C246 C247 C248 C249 -45.1(4) . . . . ?
C246 C247 C248 C250 80.3(4) . . . . ?
C247 C242 C243 C244 -1.0(4) . . . . ?
C247 C242 C243 C251 175.3(2) . . . . ?
C251 C243 C244 C245 -175.8(3) . . . . ?
C254 C255 C256 C257 0.5(4) . . . . ?
C254 C255 C263 C264 107.7(3) . . . . ?
C254 C255 C263 C265 -127.8(3) . . . . ?
C254 C259 C260 C261 124.7(3) . . . . ?
C254 C259 C260 C262 -112.1(3) . . . . ?
C255 C254 C259 C258 0.0(4) . . . . ?
C255 C254 C259 C260 -180.0(2) . . . . ?
C255 C256 C257 C258 0.0(5) . . . . ?
C256 C255 C263 C264 -72.4(3) . . . . ?
C256 C255 C263 C265 52.0(3) . . . . ?
C256 C257 C258 C259 -0.5(5) . . . . ?
C257 C258 C259 C254 0.5(4) . . . . ?
C257 C258 C259 C260 -179.5(3) . . . . ?
C258 C259 C260 C261 -55.3(4) . . . . ?
C258 C259 C260 C262 67.9(4) . . . . ?
C259 C254 C255 C256 -0.5(4) . . . . ?
C259 C254 C255 C263 179.4(2) . . . . ?
C263 C255 C256 C257 -179.4(3) . . . . ?
C266 N12 C272 C271 -44.5(4) . . . . ?
C266 N12 C272 C273 80.7(3) . . . . ?
C266 N12 C272 C274 -160.9(2) . . . . ?
C266 C269 C270 C271 59.9(4) . . . . ?
C267 C266 C269 C270 -169.3(3) . . . . ?
C268 C266 C269 C270 73.8(3) . . . . ?
C269 C270 C271 C272 -57.6(4) . . . . ?
C270 C271 C272 N12 49.9(4) . . . . ?
C270 C271 C272 C273 -78.0(4) . . . . ?
C270 C271 C272 C274 165.5(3) . . . . ?
C272 N12 C266 C267 161.9(2) . . . . ?
C272 N12 C266 C268 -78.7(3) . . . . ?
C272 N12 C266 C269 45.2(3) . . . . ?
C275 C231 C232 C233 0.6(4) . . . . ?
C939 O13 C942 C941 -17(3) . . . . ?
C942 O13 C939 C940 -16(2) . . . . ?
C942 C941 C940 C939 -50(2) . . . . ?
C940 C941 C942 O13 45(3) . . . . ?
C948 C149 C150 O15 -32.2(7) . . . . ?
C962 O5 C965 C964 -16.5(19) . . . . ?
C965 O5 C962 C963 15.6(16) . . . . ?
C965 C964 C963 C962 0(2) . . . . ?
C93 O12 C90 C91 15.6(12) . . . . ?
C90 O12 C93 C92 1.0(10) . . . . ?
C90 C91 C92 C93 26.4(10) . . . . ?
C92 C91 C90 O12 -25.8(11) . . . . ?
C959 O18 C162 C161 -23.9(6) . . . . ?
C959 C160 C161 C162 5.0(6) . . . . ?
C981 O9 C78 C79 36.4(7) . . . . ?
C983 C84 C85 O10 31.9(8) . . . . ?
C44A C37 C38A C39A 169.3(12) . . . . ?
C45A C37 C38A C39A -74.2(14) . . . . ?
C43A C41 C40A C39A -166.3(14) . . . . ?
C38A C39A C40A C41 50.9(19) . . . . ?
C40A C39A C38A C37 -52(2) . . . . ?
C42A C41 C40A C39A 83.9(15) . . . . ?
C901 C902 C903 N9 -63(2) . . . . ?
C901 C902 C903 C904 162(2) . . . . ?
C901 C902 C903 C905 51(2) . . . . ?
C907 C199 C900 C901 -167.7(14) . . . . ?
C900 C901 C902 C903 43(2) . . . . ?
C902 C901 C900 C199 4(2) . . . . ?
C906 C199 C900 C901 73.5(16) . . . . ?
C903 N9 C199 C907 145.0(15) . . . . ?
C903 N9 C199 C900 11.5(15) . . . . ?
C903 N9 C199 C906 -98.4(15) . . . . ?
C993 O12 C990 C991 51(2) . . . . ?
C990 O12 C993 C992 -55.7(19) . . . . ?
C990 C991 C992 C993 -3(2) . . . . ?
C992 C991 C990 O12 -29(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_22EH020_PM489
_database_code_depnum_ccdc_archive 'CCDC 2151995'
loop_
_audit_author_name
_audit_author_address
'Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;

_audit_creation_date             2022-03-03T16:39:47-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H47 F2 N2 Si Zn, C24 H48 K O6'
_chemical_formula_sum            'C66 H95 F2 K N2 O6 Si Zn'
_chemical_formula_weight         1182.99

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.6356(2)
_cell_length_b                   18.8587(3)
_cell_length_c                   18.8788(3)
_cell_angle_alpha                90.4963(14)
_cell_angle_beta                 93.1729(12)
_cell_angle_gamma                92.1929(12)
_cell_volume                     6619.39(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.01(10)
_cell_measurement_reflns_used    42773
_cell_measurement_theta_min      2.296
_cell_measurement_theta_max      76.484

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.085
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             2536
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0625
-1 -1 0 0.0694
1 0 -1 0.0666
-1 0 1 0.0573
0 0 0 0.0628
-1 -1 0 0.065
1 1 0 0.0891
0 0 -1 0.0426
0 0 1 0.0426
1 0 1 0.0718
0 -1 0 0.0476
-1 0 0 0.0743
1 0 0 0.0779
1 0 0 0.0953
-1 1 0 0.0776
1 -1 0 0.0683
0 -1 0 0.0523
-1 -1 0 0.057
2 12 -1 0.0707


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_T_max  0.94
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.87
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173.15(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_number            236341
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.344
_diffrn_reflns_theta_max         69.132
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             24646
_reflns_number_gt                14948
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -17.00   0.50    2.00    --  -23.00 134.00  92.00  116
  2  ω    -76.00 -18.00   0.50    2.00    --  -23.00 136.00 -89.00  116
  3  ω    -94.00  -8.00   0.50    2.00    --  -23.00 -57.00 120.00  172
  4  ω    -95.00 -10.00   0.50    2.00    --  -23.00 -45.00-120.00  170
  5  ω    -38.00  50.00   0.50    2.00    --  -23.00  57.00  30.00  176
  6  ω     -7.00  27.00   0.50    2.00    --   26.00  98.00 -36.72   68
  7  ω      9.00  42.00   0.50    2.00    --   38.00  91.00 -63.06   66
  8  ω      8.00  34.00   0.50    2.00    --   38.00  93.00  67.06   52
  9  ω     17.00  43.00   0.50    2.00    --   46.00  90.00-173.96   52
 10  ω     25.00 121.00   0.50    2.00    --   47.92  77.00 150.00  192
 11  ω     25.00 121.00   0.50    2.00    --   47.92  77.00  90.00  192
 12  ω     -1.00  81.00   0.50    2.00    --   47.92 -99.00 120.00  164
 13  ω     -1.00  81.00   0.50    2.00    --   47.92 -99.00 -60.00  164
 14  ω     27.00 122.00   0.50    2.00    --   50.00  77.00 -43.73  190
 15  ω     31.00 126.00   0.50    2.00    --   54.00  77.00   0.72  190
 16  ω     36.00 131.00   0.50    2.00    --   58.00  75.00 -82.29  190
 17  ω     36.00 131.00   0.50    2.00    --   58.00  76.00-109.29  190
 18  ω     35.00 131.00   0.50    2.00    --   58.00  77.00  31.57  192
 19  ω     40.00 135.00   0.50    2.00    --   62.00  75.00  93.91  190
 20  ω     44.00 139.00   0.50    2.00    --   66.00  75.00 -25.22  190
 21  ω     44.00 139.00   0.50    2.00    --   66.00  76.00  -6.76  190
 22  ω     44.00 139.00   0.50    2.00    --   66.00  76.00 141.03  190
 23  ω     43.00 139.00   0.50    2.00    --   66.00  77.00 159.69  192
 24  ω     44.00 139.00   0.50    2.00    --   66.00  76.00 -47.00  190
 25  ω     48.00 143.00   0.50    2.00    --   70.00  76.00  50.77  190
 26  ω     48.00 143.00   0.50    2.00    --   70.00  76.00-154.03  190
 27  ω     47.00 143.00   0.50    2.00    --   70.00  77.00 -92.34  192
 28  ω     48.00 143.00   0.50    2.00    --   70.00  75.00 107.74  190
 29  ω     48.00 143.00   0.50    2.00    --   70.00  76.00  79.52  190
 30  ω     48.00 143.00   0.50    2.00    --   70.00  75.00-177.56  190
 31  ω     48.00 143.00   0.50    2.00    --   70.00  76.00-120.16  190
 32  ω     53.00 146.00   0.50    2.00    --   74.00  73.00  12.94  186
 33  ω     64.00 151.00   0.50    2.00    --   78.00  54.00  87.99  174
 34  ω     58.00 151.00   0.50    2.00    --   78.00  71.00 -21.58  186
 35  ω     67.00 159.00   0.50   12.00    --   86.00  68.00 130.62  184
 36  ω     68.00 159.00   0.50   12.00    --   86.00  66.00 119.74  182
 37  ω     69.00  95.00   0.50   12.00    --   86.00  62.00 172.31   52
 38  ω     68.00 109.00   0.50   12.00    --   86.00  65.00 -56.28   82
 39  ω     68.00 108.00   0.50   12.00    --  102.00-108.00   8.80   80
 40  ω     29.00  62.00   0.50   12.00    --  102.00-108.00   8.80   66
 41  ω     43.00 107.00   0.50   12.00    --  113.25-103.00 -36.29  128
 42  ω     62.00 106.00   0.50   12.00    --  113.25 -94.00 150.00   88
 43  ω     97.00 163.00   0.50   12.00    --  113.25  61.00 -60.00  132
 44  ω     97.00 155.00   0.50   12.00    --  113.25  61.00-180.00  116
 45  ω     97.00 157.00   0.50   12.00    --  113.25  61.00  90.00  120
 46  ω     97.00 162.00   0.50   12.00    --  113.25  61.00 -90.00  130
 47  ω     42.00 105.00   0.50   12.00    --  113.25 -94.00-120.00  126
 48  ω    127.00 174.00   0.50   12.00    --  113.25  77.00  90.00   94
 49  ω     91.00 117.00   0.50   12.00    --  113.25  77.00  90.00   52
 50  ω    128.00 176.00   0.50   12.00    --  113.25  77.00 -90.00   96
 51  ω     92.00 119.00   0.50   12.00    --  113.25  77.00 -90.00   54
 52  ω    132.00 177.00   0.50   12.00    --  113.25  77.00-180.00   90
 53  ω     97.00 123.00   0.50   12.00    --  113.25  61.00  60.00   52
 54  ω    127.00 163.00   0.50   12.00    --  113.25  61.00  60.00   72
 55  ω     97.00 167.00   0.50   12.00    --  113.25  61.00 150.00  140
 56  ω     43.00  95.00   0.50   12.00    --  113.25 -77.00   0.00  104
 57  ω     91.00 116.00   0.50   12.00    --  113.25  77.00-180.00   50
 58  ω     98.00 159.00   0.50   12.00    --  113.25  61.00 -30.00  122
 59  ω     43.00 106.00   0.50   12.00    --  113.25 -94.00   0.00  126
 60  ω    137.00 176.00   0.50   12.00    --  113.25  77.00-150.00   78
 61  ω     91.00 122.00   0.50   12.00    --  113.25  77.00-150.00   62
 62  ω     44.00  93.00   0.50   12.00    --  113.25 -77.00-180.00   98
 63  ω     42.00  79.00   0.50   12.00    --  113.25 -77.00  90.00   74
 64  ω     97.00 168.00   0.50   12.00    --  113.25  61.00   0.00  142
 65  ω    130.00 176.00   0.50   12.00    --  113.25  77.00  60.00   92
 66  ω     42.00 105.00   0.50   12.00    --  113.25 -94.00  90.00  126
 67  ω     77.00 102.00   0.50   12.00    --  113.25 -77.00 150.00   50
 68  ω    131.00 177.00   0.50   12.00    --  113.25  77.00-120.00   92
 69  ω     91.00 118.00   0.50   12.00    --  113.25  77.00  60.00   54
 70  ω     91.00 125.00   0.50   12.00    --  113.25  77.00-120.00   68
 71  ω    134.00 177.00   0.50   12.00    --  113.25  61.00 120.00   86
 72  ω     97.00 164.00   0.50   12.00    --  113.25  61.00-150.00  134
 73  ω     80.00 106.00   0.50   12.00    --  113.25 -94.00 -90.00   52
 74  ω    103.00 131.00   0.50   12.00    --  113.25  61.00 120.00   56
 75  ω     81.00 106.00   0.50   12.00    --  113.25 -94.00-150.00   50
 76  ω    137.00 174.00   0.50   12.00    --  113.25  77.00  30.00   74
 77  ω    128.00 177.00   0.50   12.00    --  113.25  77.00   0.00   98
 78  ω     44.00  70.00   0.50   12.00    --  113.25 -94.00-150.00   52
 79  ω     42.00  96.00   0.50   12.00    --  113.25 -77.00  30.00  108
 80  ω     42.00  81.00   0.50   12.00    --  113.25 -77.00 -90.00   78
 81  ω     42.00  70.00   0.50   12.00    --  113.25 -77.00 150.00   56
 82  ω     91.00 116.00   0.50   12.00    --  113.25  77.00  30.00   50
 83  ω     42.00 108.00   0.50   12.00    --  113.25-108.00 162.40  132
 84  ω     77.00 105.00   0.50   12.00    --  113.25 -94.00  60.00   56
 85  ω     91.00 122.00   0.50   12.00    --  113.25  77.00   0.00   62
 86  ω     43.00  76.00   0.50   12.00    --  113.25 -94.00 -90.00   66
 87  ω    127.00 175.00   0.50   12.00    --  113.25  77.00 -60.00   96
 88  ω     91.00 116.00   0.50   12.00    --  113.25  77.00 -60.00   50
 89  ω     43.00  69.00   0.50   12.00    --  113.25 -94.00  60.00   52
 90  ω    127.00 170.00   0.50   12.00    --  113.25  61.00  30.00   86
 91  ω     97.00 122.00   0.50   12.00    --  113.25  61.00  30.00   50
 92  ω    134.00 174.00   0.50   12.00    --  113.25  77.00 -30.00   80
 93  ω     91.00 176.00   0.50   12.00    --  113.25  77.00 150.00  170
 94  ω     91.00 130.00   0.50   12.00    --  113.25  77.00 -30.00   78
 95  ω     91.00 142.00   0.50   12.00    --  113.25  77.00 120.00  102
 96  ω     97.00 166.00   0.50   12.00    --  113.25  61.00-120.00  138
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_number_reflns         24646
_refine_ls_number_parameters     1456
_refine_ls_number_restraints     520
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.1143
_refine_ls_wR_factor_ref         0.3734
_refine_ls_wR_factor_gt          0.3376
_refine_ls_goodness_of_fit_ref   1.338
_refine_ls_restrained_S_all      1.388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.1
_olex2_refinement_description    
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2. Restrained distances
 C1A-C1B = C1C-C1D = C1B-C51 = C1C-C1E
 1.53 with sigma of 0.001
 O6A-C1E = O6A-C51
 1.44 with sigma of 0.001
 C1B-C1C
 1.54 with sigma of 0.001
 O6-C1A = O6-C1D
 1.44 with sigma of 0.001
 O6-C1B = O6-C1C = C1A-C1C = C1B-C1D
 2.38 with sigma of 0.001
 C102-C101 \\sim C104-C103
 with sigma of 0.002
 C1B-C1D \\sim C1A-C1C
 with sigma of 0.04
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D
 with sigma of 0.02
 O6-C1A \\sim O6-C1D
 with sigma of 0.02
 O6-C1B \\sim O6-C1C
 with sigma of 0.04
 O8-C101 \\sim O8-C104
 with sigma of 0.002
 C99-C98 \\sim C119-C118 \\sim C107-C106 \\sim C111-C110 \\sim C103-C102 \\sim
        C115-C114 \\sim C43-C44
 with sigma of 0.002
        3. Rigid bond restraints
 F2, C6, C1, C5, C4, C3, C2, F1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O4, C46, C45, C44, C43
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O12, C117, C118, C119, C120
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C116, C115, C114, C113, O11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C128, C127, C126, O2, C129
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1, C122, C124, C123, C125
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C38, C37, C31, C32, C33, C34, C35, C30, C39, C41, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C101, C102, C103, C104, O8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
        4. Uiso/Uaniso restraints and constraints
O6 \\sim C1A \\sim C1B \\sim C1C \\sim C1D: within 2A with sigma of 0.04 and
        sigma for terminal atoms of 0.08 within 2A
Uanis(O6A) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C1E) \\sim Ueq: with sigma of
        0.02 and sigma for terminal atoms of 0.02
Uanis(C83) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(F1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(C1D) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of
        0.01 and sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C101) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C103) \\sim Ueq: with sigma
        of 0.01 and sigma for terminal atoms of 0.02
Uanis(C84) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for terminal
        atoms of 0.02
Uanis(F2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O11) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C99) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(O4)
\\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C111) \\sim Ueq: with sigma of 0.01 and
        sigma for terminal atoms of 0.02
Uanis(C44) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C129) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C97) \\sim Ueq,
Uanis(C108) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C27)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C117) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C118) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma
        of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
Uanis(C119) \\sim Ueq, Uanis(C112) \\sim Ueq: with sigma of 0.01 and sigma for
        terminal atoms of 0.02
        5. Rigid body (RIGU) restrains
 O6, C1A, C1B, C1C, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
        6. Others
 Sof(H1BC)=Sof(H1BD)=Sof(H1CC)=Sof(H1CD)=Sof(O6A)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=
 Sof(C51)=Sof(H51B)=Sof(H51A)=1-FVAR(1)
 Sof(O6)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1BA)=Sof(H1BB)=Sof(H1CA)=Sof(H1CB)=
 Sof(C1D)=Sof(H1DA)=Sof(H1DB)=FVAR(1)
        7.a Ternary CH refined with riding coordinates:
 C94(H94), C82(H82), C39(H39), C79(H79), C28(H28), C91(H91), C36(H36), C25(H25)
        7.b Secondary CH2 refined with riding coordinates:
 C132(H13A,H13B), C130(H13C,H13D), C131(H13E,H13F), C111(H11A,H11B), C42(H42A,
 H42B), C113(H11C,H11D), C123(H12D,H12E), C112(H11E,H11F), C50(H50A,H50B),
 C122(H12G,H12F), C124(H12H,H12I), C110(H11G,H11H), C47(H47A,H47B), C125(H12J,
 H12K), C116(H11I,H11J), C99(H99A,H99B), C114(H11K,H11L), C48(H48A,H48B),
 C49(H49A,H49B), C100(H10A,H10B), C105(H10C,H10D), C106(H10E,H10F), C102(H10G,
 H10H), C129(H12L,H12M), C107(H10I,H10J), C109(H10L,H10K), C43(H43A,H43B),
 C118(H11M,H11N), C98(H98A,H98B), C101(H10M,H10N), C126(H12N,H12O), C97(H97A,
 H97B), C45(H45A,H45B), C117(H11O,H11P), C108(H10O,H10P), C103(H10Q,H10R),
 C127(H12P,H12Q), C44(H44A,H44B), C128(H12R,H12S), C119(H11Q,H11R), C46(H46A,
 H46B), C120(H12T,H12U), C115(H11S,H11T), C104(H10S,H10T), C1A(H1AA,H1AB),
 C1B(H1BA,H1BB), C1B(H1BC,H1BD), C1C(H1CA,H1CB), C1C(H1CC,H1CD), C1D(H1DA,H1DB),
  C1E(H1EA,H1EB), C51(H51B,H51A)
        7.c Aromatic/amide H refined with riding coordinates:
 C77(H77), C72(H72), C66(H66), C14(H14), C62(H62), C75(H75), C76(H76),
 C12(H12), C65(H65), C63(H63), C10(H10), C64(H64), C88(H88), C34(H34), C89(H89),
  C11(H11), C87(H87), C9(H9), C8(H8), C23(H23), C71(H71), C68(H68), C32(H32),
 C15(H15), C70(H70), C59(H59), C18(H18), C58(H58), C33(H33), C22(H22), C21(H21),
  C5(H5), C4(H4), C3(H3), C69(H69), C57(H57), C16(H16), C17(H17)
        7.d Fitted hexagon refined as free rotating group:
 C6(C5,C4,C3,C2,C1)
        7.e Idealised Me refined as rotating group:
 C96(H96A,H96B,H96C), C95(H95A,H95B,H95C), C41(H41A,H41B,H41C), C81(H81A,H81B,
 H81C), C80(H80A,H80B,H80C), C29(H29A,H29B,H29C), C40(H40A,H40B,H40C),
 C121(H12A,H12B,H12C), C93(H93A,H93B,H93C), C84(H84A,H84B,H84C), C38(H38A,H38B,
 H38C), C37(H37A,H37B,H37C), C83(H83A,H83B,H83C), C92(H92A,H92B,H92C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C)
;

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Zn2 Zn 0.25380(4) 0.00081(4) 0.78174(4) 0.0697(3) Uani 1 1 d . . . . .
Zn1 Zn 0.25286(4) 0.55920(5) 0.27377(5) 0.0818(3) Uani 1 1 d . . . . .
K2 K 0.67008(8) 0.01681(9) 0.76305(9) 0.0943(5) Uani 1 1 d . . . . .
Si2 Si 0.15599(7) 0.09005(7) 0.74171(8) 0.0618(4) Uani 1 1 d . . . . .
Si1 Si 0.28182(8) 0.45342(8) 0.19035(9) 0.0697(4) Uani 1 1 d . . . . .
K1 K 0.20463(10) 0.55763(10) 0.69996(11) 0.1122(6) Uani 1 1 d . . . . .
N3 N 0.1506(2) 0.0005(2) 0.7512(2) 0.0611(10) Uani 1 1 d . . . . .
N2 N 0.2662(2) 0.5400(3) 0.1726(3) 0.0739(12) Uani 1 1 d . . . . .
N4 N 0.2460(2) 0.1012(2) 0.7576(3) 0.0700(11) Uani 1 1 d . . . . .
C73 C 0.1001(3) -0.0551(3) 0.7364(3) 0.0609(12) Uani 1 1 d . . . . .
F3 F 0.2698(3) -0.0207(3) 0.9372(2) 0.1295(17) Uani 1 1 d . . . . .
F4 F 0.3719(3) -0.1144(3) 0.7376(3) 0.1305(17) Uani 1 1 d . . . . .
N1 N 0.2808(3) 0.4584(3) 0.2801(3) 0.0777(13) Uani 1 1 d . . . . .
C78 C 0.0456(3) -0.0736(3) 0.7833(3) 0.0698(14) Uani 1 1 d . . . . .
C74 C 0.1036(3) -0.0955(3) 0.6742(3) 0.0696(14) Uani 1 1 d . . . . .
C67 C 0.1215(3) 0.1243(3) 0.6530(3) 0.0708(14) Uani 1 1 d . . . . .
O3 O 0.1747(4) 0.6687(3) 0.7848(5) 0.145(2) Uani 1 1 d . . . . .
C61 C 0.1029(3) 0.1393(3) 0.8082(3) 0.0664(13) Uani 1 1 d . . . . .
C85 C 0.2979(3) 0.1512(3) 0.7348(3) 0.0753(15) Uani 1 1 d . . . . .
O9 O 0.6422(4) 0.1115(4) 0.6582(3) 0.134(2) Uani 1 1 d . U . . .
C77 C -0.0012(3) -0.1299(3) 0.7666(4) 0.0861(18) Uani 1 1 d . . . . .
H77 H -0.03653 -0.142335 0.799145 0.103 Uiso 1 1 calc R U . . .
C72 C 0.0805(3) 0.0829(4) 0.6054(3) 0.0792(16) Uani 1 1 d . . . . .
H72 H 0.067993 0.035506 0.617778 0.095 Uiso 1 1 calc R U . . .
C90 C 0.3210(3) 0.2111(3) 0.7762(4) 0.0821(16) Uani 1 1 d . . . . .
C30 C 0.2728(3) 0.5832(3) 0.1143(3) 0.0796(12) Uani 1 1 d . U . . .
C66 C 0.1207(3) 0.1324(3) 0.8805(3) 0.0761(15) Uani 1 1 d . . . . .
H66 H 0.16005 0.104439 0.89506 0.091 Uiso 1 1 calc R U . . .
C14 C 0.2175(4) 0.3485(4) 0.0895(4) 0.0904(19) Uani 1 1 d . . . . .
H14 H 0.264264 0.345739 0.072244 0.108 Uiso 1 1 calc R U . . .
C62 C 0.0442(3) 0.1793(3) 0.7894(4) 0.0818(17) Uani 1 1 d . . . . .
H62 H 0.030204 0.183975 0.74053 0.098 Uiso 1 1 calc R U . . .
C7 C 0.3667(3) 0.4155(3) 0.1577(3) 0.0704(14) Uani 1 1 d . . . . .
C35 C 0.3378(4) 0.6210(4) 0.1036(4) 0.0854(12) Uani 1 1 d . U . . .
C75 C 0.0527(4) -0.1522(3) 0.6604(4) 0.0890(19) Uani 1 1 d . . . . .
H75 H 0.055346 -0.179486 0.618129 0.107 Uiso 1 1 calc R U . . .
C13 C 0.2087(3) 0.3932(4) 0.1468(4) 0.0902(19) Uani 1 1 d . . . . .
O11 O 0.7299(4) 0.1000(3) 0.8685(4) 0.139(2) Uani 1 1 d . U . . .
C94 C 0.2830(4) 0.2286(4) 0.8425(4) 0.0899(18) Uani 1 1 d . . . . .
H94 H 0.258294 0.184084 0.858742 0.108 Uiso 1 1 calc R U . . .
C82 C 0.0415(3) -0.0335(3) 0.8530(4) 0.0819(16) Uani 1 1 d . . . . .
H82 H 0.070063 0.012182 0.849021 0.098 Uiso 1 1 calc R U . . .
C39 C 0.4004(3) 0.6176(4) 0.1575(4) 0.0823(12) Uani 1 1 d . U . . .
H39 H 0.395499 0.570894 0.181792 0.099 Uiso 1 1 calc R U . . .
C76 C 0.0005(4) -0.1693(4) 0.7051(5) 0.093(2) Uani 1 1 d . . . . .
H76 H -0.033773 -0.206967 0.694293 0.112 Uiso 1 1 calc R U . . .
C86 C 0.3285(3) 0.1426(4) 0.6690(4) 0.0893(18) Uani 1 1 d . . . . .
O1 O 0.2787(4) 0.4963(5) 0.8064(4) 0.156(2) Uani 1 1 d . U . . .
O7 O 0.5462(4) 0.0468(6) 0.8198(5) 0.171(3) Uani 1 1 d . . . . .
C79 C 0.1641(4) -0.0831(4) 0.6239(3) 0.0836(17) Uani 1 1 d . . . . .
H79 H 0.185416 -0.034196 0.633354 0.1 Uiso 1 1 calc R U . . .
C19 C 0.3154(4) 0.4213(4) 0.3343(4) 0.0867(18) Uani 1 1 d . . . . .
C12 C 0.3990(3) 0.4388(4) 0.0993(3) 0.0832(17) Uani 1 1 d . . . . .
H12 H 0.379754 0.478648 0.075647 0.1 Uiso 1 1 calc R U . . .
C24 C 0.3829(4) 0.4486(4) 0.3672(4) 0.0891(18) Uani 1 1 d . . . . .
O10 O 0.7976(4) 0.0075(4) 0.7097(5) 0.152(2) Uani 1 1 d . U . . .
C65 C 0.0826(3) 0.1652(4) 0.9317(4) 0.0893(19) Uani 1 1 d . . . . .
H65 H 0.096556 0.160379 0.980552 0.107 Uiso 1 1 calc R U . . .
C55 C 0.3159(3) -0.0655(3) 0.8328(4) 0.0830(17) Uani 1 1 d . . . . .
C31 C 0.2136(4) 0.5936(4) 0.0646(4) 0.0934(13) Uani 1 1 d . U . . .
C63 C 0.0050(4) 0.2130(4) 0.8399(5) 0.100(2) Uani 1 1 d . . . . .
H63 H -0.034394 0.241023 0.825471 0.12 Uiso 1 1 calc R U . . .
C10 C 0.4878(4) 0.3521(4) 0.1052(5) 0.103(2) Uani 1 1 d . . . . .
H10 H 0.528751 0.330785 0.087603 0.123 Uiso 1 1 calc R U . . .
C28 C 0.4178(4) 0.5195(4) 0.3455(4) 0.096(2) Uani 1 1 d . . . . .
H28 H 0.382922 0.54162 0.310968 0.115 Uiso 1 1 calc R U . . .
O8 O 0.6015(5) -0.0778(5) 0.6744(5) 0.190(4) Uani 1 1 d D U . . .
C64 C 0.0241(4) 0.2052(4) 0.9117(5) 0.103(2) Uani 1 1 d . . . . .
H64 H -0.002769 0.226976 0.946632 0.124 Uiso 1 1 calc R U . . .
C88 C 0.4080(4) 0.2450(5) 0.6903(5) 0.110(2) Uani 1 1 d . . . . .
H88 H 0.446325 0.27545 0.676117 0.132 Uiso 1 1 calc R U . . .
O5 O 0.3167(5) 0.6424(5) 0.6660(5) 0.166(3) Uani 1 1 d . . . . .
C34 C 0.3446(5) 0.6632(4) 0.0427(4) 0.1065(17) Uani 1 1 d . U . . .
H34 H 0.389515 0.686311 0.034456 0.128 Uiso 1 1 calc R U . . .
C89 C 0.3762(4) 0.2570(4) 0.7535(5) 0.103(2) Uani 1 1 d . . . . .
H89 H 0.391809 0.296942 0.782049 0.123 Uiso 1 1 calc R U . . .
C11 C 0.4579(4) 0.4087(4) 0.0714(4) 0.104(2) Uani 1 1 d . . . . .
H11 H 0.477342 0.426963 0.02953 0.125 Uiso 1 1 calc R U . . .
C20 C 0.2877(6) 0.3571(4) 0.3582(4) 0.112(3) Uani 1 1 d . . . . .
O4 O 0.1182(5) 0.6045(4) 0.5915(5) 0.162(3) Uani 1 1 d . U . . .
C96 C 0.2261(4) 0.2834(4) 0.8285(5) 0.108(2) Uani 1 1 d . . . . .
H96A H 0.200299 0.290854 0.871688 0.162 Uiso 1 1 calc R U . . .
H96B H 0.191993 0.266334 0.790186 0.162 Uiso 1 1 calc R U . . .
H96C H 0.249294 0.328302 0.814732 0.162 Uiso 1 1 calc R U . . .
C87 C 0.3839(4) 0.1898(5) 0.6492(5) 0.104(2) Uani 1 1 d . . . . .
H87 H 0.405096 0.182236 0.605263 0.125 Uiso 1 1 calc R U . . .
C9 C 0.4578(4) 0.3268(4) 0.1646(5) 0.106(2) Uani 1 1 d . . . . .
H9 H 0.477219 0.286702 0.187632 0.127 Uiso 1 1 calc R U . . .
C95 C 0.3338(5) 0.2572(5) 0.9038(4) 0.108(2) Uani 1 1 d . . . . .
H95A H 0.350763 0.305593 0.893195 0.162 Uiso 1 1 calc R U . . .
H95B H 0.375085 0.226687 0.909716 0.162 Uiso 1 1 calc R U . . .
H95C H 0.308106 0.257637 0.947719 0.162 Uiso 1 1 calc R U . . .
C60 C 0.3622(4) -0.1136(4) 0.8098(5) 0.096(2) Uani 1 1 d . . . . .
C132 C 0.1160(5) 0.7402(4) 0.8613(5) 0.113(3) Uani 1 1 d . . . . .
H13A H 0.070619 0.765759 0.856077 0.135 Uiso 1 1 calc R U . . .
H13B H 0.126559 0.730433 0.912187 0.135 Uiso 1 1 calc R U . . .
C8 C 0.3989(4) 0.3591(4) 0.1921(4) 0.0912(19) Uani 1 1 d . . . . .
H8 H 0.380486 0.342151 0.235063 0.109 Uiso 1 1 calc R U . . .
C23 C 0.4208(6) 0.4103(5) 0.4181(4) 0.119(3) Uani 1 1 d . . . . .
H23 H 0.466111 0.42826 0.437463 0.143 Uiso 1 1 calc R U . . .
C56 C 0.3130(4) -0.0683(4) 0.9070(4) 0.102(2) Uani 1 1 d . . . . .
C71 C 0.0558(4) 0.1081(4) 0.5381(4) 0.099(2) Uani 1 1 d . . . . .
H71 H 0.026697 0.078298 0.506435 0.119 Uiso 1 1 calc R U . . .
C130 C 0.2185(5) 0.7278(5) 0.7969(6) 0.123(3) Uani 1 1 d . . . . .
H13C H 0.235387 0.746275 0.751526 0.147 Uiso 1 1 calc R U . . .
H13D H 0.260962 0.716309 0.827901 0.147 Uiso 1 1 calc R U . . .
F2 F 0.1610(5) 0.6824(4) 0.2259(3) 0.184(3) Uani 1 1 d . U . . .
C41 C 0.3958(4) 0.6751(4) 0.2141(4) 0.0961(18) Uani 1 1 d . U . . .
H41A H 0.407583 0.721545 0.193836 0.144 Uiso 1 1 calc R U . . .
H41B H 0.430066 0.666034 0.253953 0.144 Uiso 1 1 calc R U . . .
H41C H 0.34699 0.674805 0.230811 0.144 Uiso 1 1 calc R U . . .
C81 C 0.2232(4) -0.1362(4) 0.6398(5) 0.105(2) Uani 1 1 d . . . . .
H81A H 0.202568 -0.184655 0.635105 0.157 Uiso 1 1 calc R U . . .
H81B H 0.243814 -0.128299 0.688263 0.157 Uiso 1 1 calc R U . . .
H81C H 0.261052 -0.129401 0.606163 0.157 Uiso 1 1 calc R U . . .
C91 C 0.3065(5) 0.0820(5) 0.6187(4) 0.109(2) Uani 1 1 d . . . . .
H91 H 0.264285 0.056848 0.639049 0.131 Uiso 1 1 calc R U . . .
C36 C 0.1404(4) 0.5587(5) 0.0733(5) 0.1138(18) Uani 1 1 d . U . . .
H36 H 0.143002 0.534902 0.120504 0.137 Uiso 1 1 calc R U . . .
C68 C 0.1389(4) 0.1927(5) 0.6301(4) 0.111(3) Uani 1 1 d . . . . .
H68 H 0.168518 0.222853 0.660876 0.133 Uiso 1 1 calc R U . . .
C131 C 0.1753(5) 0.7814(4) 0.8319(5) 0.115(3) Uani 1 1 d . . . . .
H13E H 0.204567 0.807158 0.869994 0.138 Uiso 1 1 calc R U . . .
H13F H 0.156849 0.816205 0.797093 0.138 Uiso 1 1 calc R U . . .
C80 C 0.1405(5) -0.0889(5) 0.5437(4) 0.116(3) Uani 1 1 d . . . . .
H80A H 0.178477 -0.068165 0.515616 0.174 Uiso 1 1 calc R U . . .
H80B H 0.096146 -0.063357 0.534565 0.174 Uiso 1 1 calc R U . . .
H80C H 0.13186 -0.139004 0.53034 0.174 Uiso 1 1 calc R U . . .
C32 C 0.2247(6) 0.6368(5) 0.0071(5) 0.122(2) Uani 1 1 d . U . . .
H32 H 0.185703 0.64294 -0.026595 0.146 Uiso 1 1 calc R U . . .
C15 C 0.1636(4) 0.3086(5) 0.0566(5) 0.114(3) Uani 1 1 d . . . . .
H15 H 0.172233 0.280574 0.016109 0.137 Uiso 1 1 calc R U . . .
C70 C 0.0737(5) 0.1733(5) 0.5201(4) 0.115(3) Uani 1 1 d . . . . .
H70 H 0.057715 0.190007 0.474871 0.138 Uiso 1 1 calc R U . . .
C29 C 0.4319(5) 0.5713(5) 0.4056(5) 0.124(3) Uani 1 1 d . . . . .
H29A H 0.471586 0.555296 0.436935 0.186 Uiso 1 1 calc R U . . .
H29B H 0.388553 0.574466 0.432423 0.186 Uiso 1 1 calc R U . . .
H29C H 0.444734 0.618091 0.386798 0.186 Uiso 1 1 calc R U . . .
C59 C 0.4026(5) -0.1602(4) 0.8501(7) 0.121(3) Uani 1 1 d . . . . .
H59 H 0.434081 -0.191729 0.829144 0.145 Uiso 1 1 calc R U . . .
C18 C 0.1394(4) 0.3922(5) 0.1731(5) 0.110(2) Uani 1 1 d . U . . .
H18 H 0.13037 0.42127 0.212779 0.132 Uiso 1 1 calc R U . . .
C58 C 0.3944(5) -0.1585(5) 0.9232(7) 0.134(4) Uani 1 1 d . . . . .
H58 H 0.420612 -0.189661 0.953298 0.161 Uiso 1 1 calc R U . . .
C33 C 0.2885(6) 0.6709(5) -0.0036(5) 0.128(2) Uani 1 1 d . U . . .
H33 H 0.293378 0.700237 -0.043827 0.153 Uiso 1 1 calc R U . . .
C22 C 0.3921(8) 0.3448(6) 0.4412(5) 0.133(4) Uani 1 1 d . . . . .
H22 H 0.41758 0.318946 0.47674 0.16 Uiso 1 1 calc R U . . .
C21 C 0.3303(7) 0.3195(6) 0.4136(6) 0.130(3) Uani 1 1 d . U . . .
H21 H 0.311998 0.275203 0.429754 0.156 Uiso 1 1 calc R U . . .
C40 C 0.4740(4) 0.6212(5) 0.1271(5) 0.114(2) Uani 1 1 d . U . . .
H40A H 0.476323 0.584214 0.090599 0.171 Uiso 1 1 calc R U . . .
H40B H 0.510898 0.613825 0.165048 0.171 Uiso 1 1 calc R U . . .
H40C H 0.482332 0.667874 0.105987 0.171 Uiso 1 1 calc R U . . .
C121 C 0.4895(5) 0.5112(6) 0.3064(5) 0.124(3) Uani 1 1 d . . . . .
H12A H 0.50579 0.557403 0.288656 0.185 Uiso 1 1 calc R U . . .
H12B H 0.480856 0.477755 0.266514 0.185 Uiso 1 1 calc R U . . .
H12C H 0.526577 0.493137 0.339663 0.185 Uiso 1 1 calc R U . . .
C111 C 0.8938(6) -0.0120(5) 0.6400(5) 0.133(3) Uani 1 1 d D U . . .
H11A H 0.939979 -0.032653 0.655858 0.159 Uiso 1 1 calc R U . . .
H11B H 0.886797 -0.018081 0.587947 0.159 Uiso 1 1 calc R U . . .
C6 C 0.1693(4) 0.6869(3) 0.2927(3) 0.131(3) Uani 1 1 d G U . . .
C5 C 0.1369(4) 0.7401(3) 0.3295(4) 0.150(4) Uani 1 1 d G U . . .
H5 H 0.107937 0.772999 0.304387 0.18 Uiso 1 1 calc R U . . .
C4 C 0.1468(5) 0.7451(4) 0.4029(4) 0.162(4) Uani 1 1 d G U . . .
H4 H 0.124643 0.781438 0.427977 0.195 Uiso 1 1 calc R U . . .
C3 C 0.1891(5) 0.6969(5) 0.4396(3) 0.176(4) Uani 1 1 d G U . . .
H3 H 0.195885 0.700341 0.489727 0.211 Uiso 1 1 calc R U . . .
C2 C 0.2215(4) 0.6437(4) 0.4028(3) 0.151(3) Uani 1 1 d G U . . .
C1 C 0.2116(3) 0.6387(3) 0.3294(3) 0.1074(18) Uani 1 1 d G U . . .
C42 C 0.1110(5) 0.6741(5) 0.8194(6) 0.131(3) Uani 1 1 d . . . . .
H42A H 0.104053 0.632964 0.850796 0.157 Uiso 1 1 calc R U . . .
H42B H 0.069588 0.674819 0.78426 0.157 Uiso 1 1 calc R U . . .
O2 O 0.0893(5) 0.4814(6) 0.7348(6) 0.204(3) Uani 1 1 d . U . . .
C69 C 0.1157(5) 0.2185(5) 0.5660(5) 0.125(3) Uani 1 1 d . . . . .
H69 H 0.127737 0.26587 0.552898 0.15 Uiso 1 1 calc R U . . .
O12 O 0.6944(7) -0.1001(6) 0.8414(7) 0.229(4) Uani 1 1 d . U . . .
C57 C 0.3494(5) -0.1129(5) 0.9514(6) 0.129(3) Uani 1 1 d . . . . .
H57 H 0.343243 -0.111848 1.000978 0.155 Uiso 1 1 calc R U . . .
C113 C 0.7942(6) 0.0870(7) 0.9081(6) 0.158(4) Uani 1 1 d . U . . .
H11C H 0.829886 0.065709 0.878245 0.189 Uiso 1 1 calc R U . . .
H11D H 0.785383 0.055508 0.948702 0.189 Uiso 1 1 calc R U . . .
C93 C 0.3636(6) 0.0287(6) 0.6154(6) 0.141(4) Uani 1 1 d . . . . .
H93A H 0.408017 0.052078 0.600291 0.211 Uiso 1 1 calc R U . . .
H93B H 0.347786 -0.008921 0.581313 0.211 Uiso 1 1 calc R U . . .
H93C H 0.372447 0.008169 0.662406 0.211 Uiso 1 1 calc R U . . .
C25 C 0.2184(7) 0.3286(5) 0.3289(7) 0.142(4) Uani 1 1 d . . . . .
H25 H 0.21345 0.352639 0.281953 0.171 Uiso 1 1 calc R U . . .
C16 C 0.0936(6) 0.3093(6) 0.0835(6) 0.137(3) Uani 1 1 d . U . . .
H16 H 0.054614 0.282196 0.061089 0.165 Uiso 1 1 calc R U . . .
C123 C 0.2924(6) 0.4739(7) 0.9278(5) 0.146(3) Uani 1 1 d . U . . .
H12D H 0.28451 0.500226 0.972122 0.175 Uiso 1 1 calc R U . . .
H12E H 0.289446 0.422325 0.937315 0.175 Uiso 1 1 calc R U . . .
C84 C -0.0324(5) -0.0151(8) 0.8728(6) 0.166(5) Uani 1 1 d . U . . .
H84A H -0.061117 -0.058763 0.88013 0.249 Uiso 1 1 calc R U . . .
H84B H -0.055545 0.012249 0.834634 0.249 Uiso 1 1 calc R U . . .
H84C H -0.028901 0.013331 0.916705 0.249 Uiso 1 1 calc R U . . .
C112 C 0.8296(6) -0.0490(6) 0.6783(7) 0.154(4) Uani 1 1 d . U . . .
H11E H 0.795655 -0.074351 0.643712 0.185 Uiso 1 1 calc R U . . .
H11F H 0.847322 -0.082979 0.714274 0.185 Uiso 1 1 calc R U . . .
F1 F 0.2564(5) 0.5914(5) 0.4388(4) 0.200(3) Uani 1 1 d . U . . .
C50 C 0.3221(8) 0.6744(9) 0.5974(7) 0.176(5) Uani 1 1 d . . . . .
H50A H 0.300225 0.64265 0.559475 0.211 Uiso 1 1 calc R U . . .
H50B H 0.297925 0.720246 0.595493 0.211 Uiso 1 1 calc R U . . .
C122 C 0.2396(6) 0.4927(7) 0.8705(5) 0.137(3) Uani 1 1 d . U . . .
H12G H 0.199955 0.456247 0.865457 0.164 Uiso 1 1 calc R U . . .
H12F H 0.219001 0.539099 0.880678 0.164 Uiso 1 1 calc R U . . .
C38 C 0.1156(5) 0.5020(5) 0.0194(5) 0.132(3) Uani 1 1 d . U . . .
H38A H 0.069491 0.480571 0.032354 0.198 Uiso 1 1 calc R U . . .
H38B H 0.151452 0.465348 0.018435 0.198 Uiso 1 1 calc R U . . .
H38C H 0.109804 0.523317 -0.027648 0.198 Uiso 1 1 calc R U . . .
C37 C 0.0815(5) 0.6142(6) 0.0768(6) 0.149(4) Uani 1 1 d . U . . .
H37A H 0.037615 0.591583 0.093907 0.223 Uiso 1 1 calc R U . . .
H37B H 0.071276 0.63342 0.029429 0.223 Uiso 1 1 calc R U . . .
H37C H 0.098409 0.652842 0.109402 0.223 Uiso 1 1 calc R U . . .
C124 C 0.3573(7) 0.4935(9) 0.9018(7) 0.180(5) Uani 1 1 d . U . . .
H12H H 0.395319 0.462845 0.92145 0.216 Uiso 1 1 calc R U . . .
H12I H 0.370567 0.543329 0.915223 0.216 Uiso 1 1 calc R U . . .
C110 C 0.8939(8) 0.0586(6) 0.6585(8) 0.183(6) Uani 1 1 d D . . . .
H11G H 0.942276 0.074112 0.678509 0.219 Uiso 1 1 calc R U . . .
H11H H 0.882838 0.08705 0.615772 0.219 Uiso 1 1 calc R U . . .
C17 C 0.0842(6) 0.3493(6) 0.1418(6) 0.135(3) Uani 1 1 d . U . . .
H17 H 0.038535 0.347992 0.161781 0.161 Uiso 1 1 calc R U . . .
C83 C 0.0757(6) -0.0737(6) 0.9149(5) 0.140(3) Uani 1 1 d . U . . .
H83A H 0.073317 -0.045787 0.958644 0.209 Uiso 1 1 calc R U . . .
H83B H 0.126018 -0.081905 0.906068 0.209 Uiso 1 1 calc R U . . .
H83C H 0.049605 -0.119394 0.919739 0.209 Uiso 1 1 calc R U . . .
C92 C 0.2803(6) 0.1064(8) 0.5430(5) 0.158(4) Uani 1 1 d . . . . .
H92A H 0.234379 0.129654 0.545662 0.237 Uiso 1 1 calc R U . . .
H92B H 0.274037 0.065093 0.511167 0.237 Uiso 1 1 calc R U . . .
H92C H 0.316156 0.139942 0.52476 0.237 Uiso 1 1 calc R U . . .
C47 C 0.3809(6) 0.6594(8) 0.7051(7) 0.155(4) Uani 1 1 d . . . . .
H47A H 0.370583 0.689547 0.74624 0.186 Uiso 1 1 calc R U . . .
H47B H 0.40166 0.615219 0.723616 0.186 Uiso 1 1 calc R U . . .
C125 C 0.3501(6) 0.4857(7) 0.8232(7) 0.156(3) Uani 1 1 d . U . . .
H12J H 0.381014 0.52155 0.800207 0.187 Uiso 1 1 calc R U . . .
H12K H 0.363307 0.437782 0.808061 0.187 Uiso 1 1 calc R U . . .
C116 C 0.7233(10) 0.1742(7) 0.8580(8) 0.200(6) Uani 1 1 d . U . . .
H11I H 0.686252 0.193162 0.887858 0.24 Uiso 1 1 calc R U . . .
H11J H 0.71014 0.184301 0.807647 0.24 Uiso 1 1 calc R U . . .
C99 C 0.4815(10) 0.0683(10) 0.9143(9) 0.206(6) Uani 1 1 d D U . . .
H99A H 0.440114 0.044134 0.935952 0.247 Uiso 1 1 calc R U . . .
H99B H 0.508513 0.097234 0.951663 0.247 Uiso 1 1 calc R U . . .
C114 C 0.8192(7) 0.1641(10) 0.9338(9) 0.207(6) Uani 1 1 d D U . . .
H11K H 0.797508 0.176755 0.978682 0.248 Uiso 1 1 calc R U . . .
H11L H 0.872188 0.168923 0.940456 0.248 Uiso 1 1 calc R U . . .
C48 C 0.4308(8) 0.6949(8) 0.6649(6) 0.166(4) Uani 1 1 d . . . . .
H48A H 0.478323 0.673008 0.669087 0.199 Uiso 1 1 calc R U . . .
H48B H 0.43648 0.745772 0.678166 0.199 Uiso 1 1 calc R U . . .
C49 C 0.3949(9) 0.6843(9) 0.5905(8) 0.184(5) Uani 1 1 d . U . . .
H49A H 0.404636 0.726488 0.561194 0.221 Uiso 1 1 calc R U . . .
H49B H 0.414082 0.642403 0.567159 0.221 Uiso 1 1 calc R U . . .
C100 C 0.5271(11) 0.0167(9) 0.8870(8) 0.213(7) Uani 1 1 d . . . . .
H10A H 0.501237 -0.029895 0.880011 0.255 Uiso 1 1 calc R U . . .
H10B H 0.570322 0.010884 0.919089 0.255 Uiso 1 1 calc R U . . .
C105 C 0.6157(9) 0.1769(7) 0.6570(7) 0.177(5) Uani 1 1 d . U . . .
H10C H 0.649719 0.210397 0.683393 0.213 Uiso 1 1 calc R U . . .
H10D H 0.569528 0.176176 0.680633 0.213 Uiso 1 1 calc R U . . .
C106 C 0.6043(9) 0.2004(7) 0.5849(7) 0.181(5) Uani 1 1 d D U . . .
H10E H 0.552382 0.200913 0.570786 0.217 Uiso 1 1 calc R U . . .
H10F H 0.62622 0.248457 0.57882 0.217 Uiso 1 1 calc R U . . .
C102 C 0.5554(7) -0.1494(9) 0.5822(9) 0.223(7) Uani 1 1 d D U . . .
H10G H 0.569906 -0.135182 0.534529 0.268 Uiso 1 1 calc R U . . .
H10H H 0.539026 -0.19998 0.580781 0.268 Uiso 1 1 calc R U . . .
C129 C 0.0828(11) 0.4005(9) 0.7490(11) 0.222(5) Uani 1 1 d . U . . .
H12L H 0.121029 0.374304 0.727166 0.266 Uiso 1 1 calc R U . . .
H12M H 0.082795 0.390122 0.800336 0.266 Uiso 1 1 calc R U . . .
C107 C 0.6380(9) 0.1508(8) 0.5464(7) 0.188(5) Uani 1 1 d D U . . .
H10I H 0.678305 0.174219 0.522382 0.225 Uiso 1 1 calc R U . . .
H10J H 0.603592 0.129944 0.509415 0.225 Uiso 1 1 calc R U . . .
C109 C 0.8449(8) 0.0695(8) 0.7067(8) 0.176(5) Uani 1 1 d . U . . .
H10L H 0.816707 0.11125 0.693235 0.212 Uiso 1 1 calc R U . . .
H10K H 0.869344 0.079018 0.75385 0.212 Uiso 1 1 calc R U . . .
C26 C 0.1572(9) 0.3534(10) 0.3650(10) 0.217(7) Uani 1 1 d . . . . .
H26A H 0.113161 0.344232 0.334957 0.326 Uiso 1 1 calc R U . . .
H26B H 0.163742 0.404457 0.374492 0.326 Uiso 1 1 calc R U . . .
H26C H 0.153341 0.328222 0.409901 0.326 Uiso 1 1 calc R U . . .
C43 C 0.0847(8) 0.6703(6) 0.6047(8) 0.187(5) Uani 1 1 d D U . . .
H43A H 0.070582 0.672659 0.654423 0.224 Uiso 1 1 calc R U . . .
H43B H 0.118346 0.710885 0.596434 0.224 Uiso 1 1 calc R U . . .
C118 C 0.7154(10) -0.1272(11) 0.9449(11) 0.241(5) Uani 1 1 d D U . . .
H11M H 0.741139 -0.149321 0.985825 0.289 Uiso 1 1 calc R U . . .
H11N H 0.705527 -0.077711 0.958027 0.289 Uiso 1 1 calc R U . . .
C98 C 0.4571(12) 0.1115(11) 0.8609(10) 0.244(8) Uani 1 1 d D U . . .
H98A H 0.404033 0.107423 0.853941 0.293 Uiso 1 1 calc R U . . .
H98B H 0.471865 0.161765 0.870949 0.293 Uiso 1 1 calc R U . . .
C101 C 0.6132(8) -0.1364(8) 0.6353(8) 0.198(5) Uani 1 1 d D U . . .
H10M H 0.616956 -0.177899 0.666846 0.237 Uiso 1 1 calc R U . . .
H10N H 0.659244 -0.12982 0.611968 0.237 Uiso 1 1 calc R U . . .
C126 C 0.0182(9) 0.4997(9) 0.7467(9) 0.193(4) Uani 1 1 d . U . . .
H12N H 0.01319 0.503703 0.798489 0.232 Uiso 1 1 calc R U . . .
H12O H 0.009936 0.546979 0.726101 0.232 Uiso 1 1 calc R U . . .
C97 C 0.4891(10) 0.0866(10) 0.8037(9) 0.213(6) Uani 1 1 d . U . . .
H97A H 0.453138 0.057775 0.774169 0.255 Uiso 1 1 calc R U . . .
H97B H 0.504937 0.127338 0.774927 0.255 Uiso 1 1 calc R U . . .
C45 C 0.0125(10) 0.6053(9) 0.5234(10) 0.218(6) Uani 1 1 d . U . . .
H45A H 0.001345 0.612025 0.472046 0.262 Uiso 1 1 calc R U . . .
H45B H -0.028343 0.578691 0.543442 0.262 Uiso 1 1 calc R U . . .
C117 C 0.7640(11) -0.1283(12) 0.8759(11) 0.242(5) Uani 1 1 d . U . . .
H11O H 0.80593 -0.094318 0.877916 0.29 Uiso 1 1 calc R U . . .
H11P H 0.776546 -0.176069 0.859607 0.29 Uiso 1 1 calc R U . . .
C108 C 0.6650(10) 0.0956(8) 0.5907(8) 0.193(5) Uani 1 1 d . U . . .
H10O H 0.64506 0.048636 0.573896 0.232 Uiso 1 1 calc R U . . .
H10P H 0.71814 0.09544 0.591143 0.232 Uiso 1 1 calc R U . . .
C103 C 0.5035(8) -0.1069(9) 0.6058(8) 0.203(5) Uani 1 1 d D U . . .
H10Q H 0.456533 -0.133312 0.606264 0.243 Uiso 1 1 calc R U . . .
H10R H 0.498041 -0.064745 0.575425 0.243 Uiso 1 1 calc R U . . .
C127 C -0.0345(10) 0.4522(11) 0.7186(13) 0.255(9) Uani 1 1 d . U . . .
H12P H -0.054144 0.466459 0.67123 0.307 Uiso 1 1 calc R U . . .
H12Q H -0.074121 0.443997 0.750759 0.307 Uiso 1 1 calc R U . . .
C44 C 0.0250(7) 0.6728(9) 0.5589(9) 0.203(6) Uani 1 1 d D U . . .
H44A H 0.032403 0.710412 0.523546 0.244 Uiso 1 1 calc R U . . .
H44B H -0.017371 0.684229 0.585613 0.244 Uiso 1 1 calc R U . . .
C128 C 0.0157(11) 0.3867(10) 0.7147(11) 0.233(5) Uani 1 1 d . U . . .
H12R H -0.007841 0.345166 0.736784 0.28 Uiso 1 1 calc R U . . .
H12S H 0.022114 0.374659 0.664402 0.28 Uiso 1 1 calc R U . . .
C119 C 0.6522(10) -0.1646(11) 0.9274(11) 0.242(6) Uani 1 1 d D U . . .
H11Q H 0.611417 -0.14326 0.950016 0.29 Uiso 1 1 calc R U . . .
H11R H 0.655228 -0.21468 0.942136 0.29 Uiso 1 1 calc R U . . .
C46 C 0.0850(9) 0.5637(8) 0.5360(9) 0.196(5) Uani 1 1 d . U . . .
H46A H 0.075437 0.513983 0.550356 0.236 Uiso 1 1 calc R U . . .
H46B H 0.113837 0.564311 0.493492 0.236 Uiso 1 1 calc R U . . .
C120 C 0.6438(11) -0.1593(11) 0.8469(10) 0.231(5) Uani 1 1 d . U . . .
H12T H 0.658781 -0.202433 0.82245 0.278 Uiso 1 1 calc R U . . .
H12U H 0.594344 -0.147833 0.83005 0.278 Uiso 1 1 calc R U . . .
C115 C 0.7939(13) 0.2050(8) 0.8788(9) 0.233(7) Uani 1 1 d D U . . .
H11S H 0.826007 0.203491 0.838847 0.279 Uiso 1 1 calc R U . . .
H11T H 0.790442 0.254949 0.894469 0.279 Uiso 1 1 calc R U . . .
C104 C 0.5292(7) -0.0865(10) 0.6768(8) 0.197(4) Uani 1 1 d D U . . .
H10S H 0.507919 -0.041671 0.691304 0.237 Uiso 1 1 calc R U . . .
H10T H 0.516707 -0.123864 0.710998 0.237 Uiso 1 1 calc R U . . .
C27 C 0.2110(12) 0.2503(10) 0.3081(13) 0.264(9) Uani 1 1 d . U . . .
H27A H 0.208235 0.221578 0.35092 0.395 Uiso 1 1 calc R U . . .
H27B H 0.252902 0.237183 0.282376 0.395 Uiso 1 1 calc R U . . .
H27C H 0.167206 0.24182 0.277592 0.395 Uiso 1 1 calc R U . . .
O6 O 0.2500(7) 0.4718(6) 0.5587(10) 0.193(7) Uani 0.487(17) 1 d D U P A 1
C1A C 0.3257(6) 0.4590(7) 0.5616(8) 0.172(7) Uani 0.487(17) 1 d D U P A 1
H1AA H 0.354107 0.503146 0.574399 0.207 Uiso 0.487(17) 1 calc R U P A 1
H1AB H 0.340197 0.441734 0.515046 0.207 Uiso 0.487(17) 1 calc R U P A 1
C1B C 0.3383(4) 0.4027(5) 0.6184(6) 0.180(5) Uani 1 1 d D U . . .
H1BA H 0.347628 0.424455 0.666024 0.216 Uiso 0.487(17) 1 calc R U P A 1
H1BB H 0.378905 0.372763 0.607486 0.216 Uiso 0.487(17) 1 calc R U P A 1
H1BC H 0.365351 0.393729 0.663812 0.216 Uiso 0.513(17) 1 calc R U P A 2
H1BD H 0.368424 0.390789 0.578651 0.216 Uiso 0.513(17) 1 calc R U P A 2
C1C C 0.2663(5) 0.3597(5) 0.6130(7) 0.201(6) Uani 1 1 d D U . . .
H1CA H 0.272991 0.30964 0.599497 0.241 Uiso 0.487(17) 1 calc R U P A 1
H1CB H 0.24176 0.36125 0.658131 0.241 Uiso 0.487(17) 1 calc R U P A 1
H1CC H 0.266973 0.328398 0.570659 0.241 Uiso 0.513(17) 1 calc R U P A 2
H1CD H 0.265656 0.328376 0.654753 0.241 Uiso 0.513(17) 1 calc R U P A 2
C1D C 0.2246(6) 0.3988(7) 0.5542(8) 0.175(7) Uani 0.487(17) 1 d D U P A 1
H1DA H 0.233584 0.378316 0.507162 0.21 Uiso 0.487(17) 1 calc R U P A 1
H1DB H 0.172316 0.394919 0.561032 0.21 Uiso 0.487(17) 1 calc R U P A 1
O6A O 0.2400(7) 0.4602(8) 0.6129(10) 0.171(7) Uani 0.513(17) 1 d D U P A 2
C1E C 0.1945(6) 0.3967(8) 0.608(3) 0.26(2) Uani 0.513(17) 1 d D U P A 2
H1EA H 0.166298 0.389712 0.562568 0.311 Uiso 0.513(17) 1 calc R U P A 2
H1EB H 0.164432 0.388779 0.6493 0.311 Uiso 0.513(17) 1 calc R U P A 2
C51 C 0.3155(8) 0.4797(5) 0.6142(18) 0.176(10) Uani 0.513(17) 1 d D U P A 2
H51B H 0.332218 0.508337 0.656531 0.211 Uiso 0.513(17) 1 calc R U P A 2
H51A H 0.329798 0.503595 0.57038 0.211 Uiso 0.513(17) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Zn2 Si2 2.6134(13) . ?
Zn2 N3 1.977(4) . ?
Zn2 N4 1.960(5) . ?
Zn2 C55 1.960(6) . ?
Zn1 Si1 2.6217(16) . ?
Zn1 N2 1.973(5) . ?
Zn1 N1 1.993(5) . ?
Zn1 C1 2.023(4) . ?
K2 O9 2.720(6) . ?
K2 O11 2.690(7) . ?
K2 O7 2.676(7) . ?
K2 O10 2.644(6) . ?
K2 O8 2.675(9) . ?
K2 O12 2.704(11) . ?
K2 C116 3.534(14) . ?
K2 C104 3.523(14) . ?
Si2 N3 1.700(4) . ?
Si2 N4 1.692(5) . ?
Si2 C67 1.889(6) . ?
Si2 C61 1.900(5) . ?
Si1 N2 1.702(5) . ?
Si1 N1 1.698(5) . ?
Si1 C7 1.893(5) . ?
Si1 C13 1.887(7) . ?
K1 O3 2.720(6) . ?
K1 O1 2.672(7) . ?
K1 O5 2.691(8) . ?
K1 O4 2.710(8) . ?
K1 O2 2.656(11) . ?
K1 C122 3.490(10) . ?
K1 O6 3.27(2) . ?
K1 O6A 2.584(14) . ?
K1 C1E 3.48(3) . ?
K1 C51 3.10(2) . ?
N3 C73 1.397(7) . ?
N2 C30 1.383(8) . ?
N4 C85 1.412(8) . ?
C73 C78 1.420(8) . ?
C73 C74 1.399(7) . ?
F3 C56 1.370(9) . ?
F4 C60 1.386(9) . ?
N1 C19 1.389(9) . ?
C78 C77 1.371(9) . ?
C78 C82 1.520(8) . ?
C74 C75 1.414(9) . ?
C74 C79 1.527(9) . ?
C67 C72 1.366(9) . ?
C67 C68 1.396(10) . ?
O3 C130 1.365(11) . ?
O3 C42 1.393(11) . ?
C61 C66 1.394(8) . ?
C61 C62 1.384(7) . ?
C85 C90 1.407(9) . ?
C85 C86 1.406(9) . ?
O9 C105 1.346(13) . ?
O9 C108 1.399(15) . ?
C77 H77 0.95 . ?
C77 C76 1.375(10) . ?
C72 H72 0.95 . ?
C72 C71 1.419(9) . ?
C90 C94 1.513(10) . ?
C90 C89 1.406(10) . ?
C30 C35 1.408(10) . ?
C30 C31 1.427(8) . ?
C66 H66 0.95 . ?
C66 C65 1.386(8) . ?
C14 H14 0.95 . ?
C14 C13 1.387(9) . ?
C14 C15 1.350(10) . ?
C62 H62 0.95 . ?
C62 C63 1.397(9) . ?
C7 C12 1.354(9) . ?
C7 C8 1.390(9) . ?
C35 C39 1.508(9) . ?
C35 C34 1.412(10) . ?
C75 H75 0.95 . ?
C75 C76 1.354(10) . ?
C13 C18 1.410(10) . ?
O11 C113 1.407(11) . ?
O11 C116 1.424(13) . ?
C94 H94 1 . ?
C94 C96 1.523(10) . ?
C94 C95 1.536(10) . ?
C82 H82 1 . ?
C82 C84 1.500(10) . ?
C82 C83 1.521(11) . ?
C39 H39 1 . ?
C39 C41 1.524(9) . ?
C39 C40 1.515(9) . ?
C76 H76 0.95 . ?
C86 C87 1.406(11) . ?
C86 C91 1.510(11) . ?
O1 C122 1.446(11) . ?
O1 C125 1.372(12) . ?
O7 C100 1.451(16) . ?
O7 C97 1.349(17) . ?
C79 H79 1 . ?
C79 C81 1.537(9) . ?
C79 C80 1.556(9) . ?
C19 C24 1.445(10) . ?
C19 C20 1.386(11) . ?
C12 H12 0.95 . ?
C12 C11 1.382(8) . ?
C24 C28 1.534(11) . ?
C24 C23 1.385(10) . ?
O10 C112 1.386(11) . ?
O10 C109 1.440(15) . ?
C65 H65 0.95 . ?
C65 C64 1.385(10) . ?
C55 C60 1.360(9) . ?
C55 C56 1.406(10) . ?
C31 C36 1.510(12) . ?
C31 C32 1.384(12) . ?
C63 H63 0.95 . ?
C63 C64 1.392(11) . ?
C10 H10 0.95 . ?
C10 C11 1.370(10) . ?
C10 C9 1.361(11) . ?
C28 H28 1 . ?
C28 C29 1.496(11) . ?
C28 C121 1.575(11) . ?
O8 C101 1.354(10) . ?
O8 C104 1.354(11) . ?
C64 H64 0.95 . ?
C88 H88 0.95 . ?
C88 C89 1.382(12) . ?
C88 C87 1.342(12) . ?
O5 C50 1.440(14) . ?
O5 C47 1.395(13) . ?
C34 H34 0.95 . ?
C34 C33 1.338(13) . ?
C89 H89 0.95 . ?
C11 H11 0.95 . ?
C20 C21 1.479(15) . ?
C20 C25 1.459(15) . ?
O4 C43 1.436(13) . ?
O4 C46 1.397(15) . ?
C96 H96A 0.98 . ?
C96 H96B 0.98 . ?
C96 H96C 0.98 . ?
C87 H87 0.95 . ?
C9 H9 0.95 . ?
C9 C8 1.399(9) . ?
C95 H95A 0.98 . ?
C95 H95B 0.98 . ?
C95 H95C 0.98 . ?
C60 C59 1.384(11) . ?
C132 H13A 0.99 . ?
C132 H13B 0.99 . ?
C132 C131 1.464(12) . ?
C132 C42 1.467(12) . ?
C8 H8 0.95 . ?
C23 H23 0.95 . ?
C23 C22 1.411(15) . ?
C56 C57 1.364(10) . ?
C71 H71 0.95 . ?
C71 C70 1.312(12) . ?
C130 H13C 0.99 . ?
C130 H13D 0.99 . ?
C130 C131 1.490(11) . ?
F2 C6 1.265(7) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
C91 H91 1 . ?
C91 C93 1.493(13) . ?
C91 C92 1.563(13) . ?
C36 H36 1 . ?
C36 C38 1.511(11) . ?
C36 C37 1.550(10) . ?
C68 H68 0.95 . ?
C68 C69 1.363(10) . ?
C131 H13E 0.99 . ?
C131 H13F 0.99 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C32 H32 0.95 . ?
C32 C33 1.355(14) . ?
C15 H15 0.95 . ?
C15 C16 1.426(13) . ?
C70 H70 0.95 . ?
C70 C69 1.397(13) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C59 H59 0.95 . ?
C59 C58 1.398(14) . ?
C18 H18 0.95 . ?
C18 C17 1.387(12) . ?
C58 H58 0.95 . ?
C58 C57 1.350(14) . ?
C33 H33 0.95 . ?
C22 H22 0.95 . ?
C22 C21 1.308(15) . ?
C21 H21 0.95 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C121 H12A 0.98 . ?
C121 H12B 0.98 . ?
C121 H12C 0.98 . ?
C111 H11A 0.99 . ?
C111 H11B 0.99 . ?
C111 C112 1.575(16) . ?
C111 C110 1.372(7) . ?
C6 C5 1.39 . ?
C6 C1 1.39 . ?
C5 H5 0.95 . ?
C5 C4 1.39 . ?
C4 H4 0.95 . ?
C4 C3 1.39 . ?
C3 H3 0.95 . ?
C3 C2 1.39 . ?
C2 C1 1.39 . ?
C2 F1 1.367(8) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
O2 C129 1.552(19) . ?
O2 C126 1.410(17) . ?
C69 H69 0.95 . ?
O12 C117 1.54(2) . ?
O12 C120 1.441(19) . ?
C57 H57 0.95 . ?
C113 H11C 0.99 . ?
C113 H11D 0.99 . ?
C113 C114 1.574(19) . ?
C93 H93A 0.98 . ?
C93 H93B 0.98 . ?
C93 H93C 0.98 . ?
C25 H25 1 . ?
C25 C26 1.452(17) . ?
C25 C27 1.52(2) . ?
C16 H16 0.95 . ?
C16 C17 1.352(13) . ?
C123 H12D 0.99 . ?
C123 H12E 0.99 . ?
C123 C122 1.477(13) . ?
C123 C124 1.370(17) . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
C112 H11E 0.99 . ?
C112 H11F 0.99 . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C50 C49 1.376(18) . ?
C122 H12G 0.99 . ?
C122 H12F 0.99 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C124 H12H 0.99 . ?
C124 H12I 0.99 . ?
C124 C125 1.488(16) . ?
C110 H11G 0.99 . ?
C110 H11H 0.99 . ?
C110 C109 1.345(16) . ?
C17 H17 0.95 . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C92 H92A 0.98 . ?
C92 H92B 0.98 . ?
C92 H92C 0.98 . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C47 C48 1.391(15) . ?
C125 H12J 0.99 . ?
C125 H12K 0.99 . ?
C116 H11I 0.99 . ?
C116 H11J 0.99 . ?
C116 C115 1.45(2) . ?
C99 H99A 0.99 . ?
C99 H99B 0.99 . ?
C99 C100 1.429(19) . ?
C99 C98 1.372(7) . ?
C114 H11K 0.99 . ?
C114 H11L 0.99 . ?
C114 C115 1.372(7) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C48 C49 1.529(17) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C100 H10A 0.99 . ?
C100 H10B 0.99 . ?
C105 H10C 0.99 . ?
C105 H10D 0.99 . ?
C105 C106 1.442(16) . ?
C106 H10E 0.99 . ?
C106 H10F 0.99 . ?
C106 C107 1.372(7) . ?
C102 H10G 0.99 . ?
C102 H10H 0.99 . ?
C102 C101 1.443(12) . ?
C102 C103 1.371(7) . ?
C129 H12L 0.99 . ?
C129 H12M 0.99 . ?
C129 C128 1.39(2) . ?
C107 H10I 0.99 . ?
C107 H10J 0.99 . ?
C107 C108 1.430(18) . ?
C109 H10L 0.99 . ?
C109 H10K 0.99 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C43 C44 1.372(7) . ?
C118 H11M 0.99 . ?
C118 H11N 0.99 . ?
C118 C117 1.63(2) . ?
C118 C119 1.372(7) . ?
C98 H98A 0.99 . ?
C98 H98B 0.99 . ?
C98 C97 1.35(2) . ?
C101 H10M 0.99 . ?
C101 H10N 0.99 . ?
C126 H12N 0.99 . ?
C126 H12O 0.99 . ?
C126 C127 1.38(2) . ?
C97 H97A 0.99 . ?
C97 H97B 0.99 . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C45 C44 1.44(2) . ?
C45 C46 1.60(2) . ?
C117 H11O 0.99 . ?
C117 H11P 0.99 . ?
C108 H10O 0.99 . ?
C108 H10P 0.99 . ?
C103 H10Q 0.99 . ?
C103 H10R 0.99 . ?
C103 C104 1.442(12) . ?
C127 H12P 0.99 . ?
C127 H12Q 0.99 . ?
C127 C128 1.58(2) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C128 H12R 0.99 . ?
C128 H12S 0.99 . ?
C119 H11Q 0.99 . ?
C119 H11R 0.99 . ?
C119 C120 1.52(2) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C120 H12T 0.99 . ?
C120 H12U 0.99 . ?
C115 H11S 0.99 . ?
C115 H11T 0.99 . ?
C104 H10S 0.99 . ?
C104 H10T 0.99 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
O6 C1A 1.4398(10) . ?
O6 C1D 1.4397(10) . ?
C1A H1AA 0.99 . ?
C1A H1AB 0.99 . ?
C1A C1B 1.5300(10) . ?
C1B H1BA 0.99 . ?
C1B H1BB 0.99 . ?
C1B H1BC 0.99 . ?
C1B H1BD 0.99 . ?
C1B C1C 1.5393(10) . ?
C1B C51 1.5300(10) . ?
C1C H1CA 0.99 . ?
C1C H1CB 0.99 . ?
C1C H1CC 0.99 . ?
C1C H1CD 0.99 . ?
C1C C1D 1.5298(10) . ?
C1C C1E 1.5299(10) . ?
C1D H1DA 0.99 . ?
C1D H1DB 0.99 . ?
O6A C1E 1.4398(10) . ?
O6A C51 1.4399(11) . ?
C1E H1EA 0.99 . ?
C1E H1EB 0.99 . ?
C51 H51B 0.99 . ?
C51 H51A 0.99 . ?

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 Zn2 Si2 40.58(12) . . ?
N4 Zn2 Si2 40.33(13) . . ?
N4 Zn2 N3 80.69(18) . . ?
N4 Zn2 C55 142.6(2) . . ?
C55 Zn2 Si2 166.5(2) . . ?
C55 Zn2 N3 134.9(2) . . ?
N2 Zn1 Si1 40.48(15) . . ?
N2 Zn1 N1 80.7(2) . . ?
N2 Zn1 C1 135.2(2) . . ?
N1 Zn1 Si1 40.35(15) . . ?
N1 Zn1 C1 143.0(2) . . ?
C1 Zn1 Si1 169.17(19) . . ?
O9 K2 C116 81.6(3) . . ?
O9 K2 C104 84.6(4) . . ?
O11 K2 O9 102.6(2) . . ?
O11 K2 O12 90.5(3) . . ?
O11 K2 C116 21.4(3) . . ?
O11 K2 C104 154.3(3) . . ?
O7 K2 O9 89.8(3) . . ?
O7 K2 O11 84.2(3) . . ?
O7 K2 O12 95.8(4) . . ?
O7 K2 C116 79.7(4) . . ?
O7 K2 C104 71.0(3) . . ?
O10 K2 O9 85.8(2) . . ?
O10 K2 O11 89.6(3) . . ?
O10 K2 O7 171.5(3) . . ?
O10 K2 O8 96.1(3) . . ?
O10 K2 O12 90.1(3) . . ?
O10 K2 C116 92.4(4) . . ?
O10 K2 C104 115.8(3) . . ?
O8 K2 O9 84.8(3) . . ?
O8 K2 O11 171.0(3) . . ?
O8 K2 O7 90.8(3) . . ?
O8 K2 O12 82.5(4) . . ?
O8 K2 C116 163.4(3) . . ?
O8 K2 C104 19.8(2) . . ?
O12 K2 O9 166.2(3) . . ?
O12 K2 C116 111.8(4) . . ?
O12 K2 C104 85.4(4) . . ?
C104 K2 C116 147.5(4) . . ?
N3 Si2 Zn2 49.16(14) . . ?
N3 Si2 C67 115.7(2) . . ?
N3 Si2 C61 113.2(2) . . ?
N4 Si2 Zn2 48.57(16) . . ?
N4 Si2 N3 97.4(2) . . ?
N4 Si2 C67 114.3(3) . . ?
N4 Si2 C61 112.8(2) . . ?
C67 Si2 Zn2 134.24(18) . . ?
C67 Si2 C61 103.9(2) . . ?
C61 Si2 Zn2 121.86(17) . . ?
N2 Si1 Zn1 48.80(17) . . ?
N2 Si1 C7 117.7(3) . . ?
N2 Si1 C13 110.8(3) . . ?
N1 Si1 Zn1 49.48(19) . . ?
N1 Si1 N2 98.1(3) . . ?
N1 Si1 C7 113.6(3) . . ?
N1 Si1 C13 114.4(3) . . ?
C7 Si1 Zn1 135.20(18) . . ?
C13 Si1 Zn1 122.00(19) . . ?
C13 Si1 C7 102.8(3) . . ?
O3 K1 C122 76.9(3) . . ?
O3 K1 O6 159.1(3) . . ?
O3 K1 C1E 163.1(5) . . ?
O3 K1 C51 148.7(4) . . ?
O1 K1 O3 91.5(2) . . ?
O1 K1 O5 93.7(3) . . ?
O1 K1 O4 172.6(3) . . ?
O1 K1 C122 22.5(2) . . ?
O1 K1 O6 103.8(2) . . ?
O1 K1 C1E 89.3(6) . . ?
O1 K1 C51 80.5(6) . . ?
O5 K1 O3 83.6(3) . . ?
O5 K1 O4 93.1(3) . . ?
O5 K1 C122 108.6(3) . . ?
O5 K1 O6 81.3(3) . . ?
O5 K1 C1E 113.2(5) . . ?
O5 K1 C51 66.9(3) . . ?
O4 K1 O3 92.2(2) . . ?
O4 K1 C122 154.1(3) . . ?
O4 K1 O6 74.4(2) . . ?
O4 K1 C1E 85.3(6) . . ?
O4 K1 C51 99.6(6) . . ?
O2 K1 O3 93.2(3) . . ?
O2 K1 O1 88.2(3) . . ?
O2 K1 O5 176.3(3) . . ?
O2 K1 O4 85.1(3) . . ?
O2 K1 C122 72.3(3) . . ?
O2 K1 O6 101.3(4) . . ?
O2 K1 C1E 69.9(5) . . ?
O2 K1 C51 116.5(4) . . ?
O6 K1 C122 121.7(2) . . ?
O6A K1 O3 174.8(4) . . ?
O6A K1 O1 90.6(4) . . ?
O6A K1 O5 91.4(4) . . ?
O6A K1 O4 86.3(4) . . ?
O6A K1 O2 91.7(5) . . ?
O6A K1 C122 106.5(4) . . ?
O6A K1 C1E 21.8(5) . . ?
O6A K1 C51 27.5(3) . . ?
C1E K1 C122 98.3(7) . . ?
C51 K1 C122 101.8(5) . . ?
C51 K1 C1E 47.9(4) . . ?
Si2 N3 Zn2 90.3(2) . . ?
C73 N3 Zn2 131.6(3) . . ?
C73 N3 Si2 137.7(3) . . ?
Si1 N2 Zn1 90.7(2) . . ?
C30 N2 Zn1 133.2(4) . . ?
C30 N2 Si1 135.1(4) . . ?
Si2 N4 Zn2 91.1(2) . . ?
C85 N4 Zn2 130.8(3) . . ?
C85 N4 Si2 133.5(4) . . ?
N3 C73 C78 122.2(5) . . ?
N3 C73 C74 119.8(5) . . ?
C74 C73 C78 118.1(5) . . ?
Si1 N1 Zn1 90.2(3) . . ?
C19 N1 Zn1 131.5(4) . . ?
C19 N1 Si1 132.9(4) . . ?
C73 C78 C82 120.2(5) . . ?
C77 C78 C73 119.4(6) . . ?
C77 C78 C82 120.4(6) . . ?
C73 C74 C75 119.1(6) . . ?
C73 C74 C79 121.4(5) . . ?
C75 C74 C79 119.4(6) . . ?
C72 C67 Si2 122.4(5) . . ?
C72 C67 C68 115.2(6) . . ?
C68 C67 Si2 122.3(5) . . ?
C130 O3 K1 124.8(5) . . ?
C130 O3 C42 111.0(7) . . ?
C42 O3 K1 124.2(6) . . ?
C66 C61 Si2 119.1(4) . . ?
C62 C61 Si2 123.6(5) . . ?
C62 C61 C66 117.2(5) . . ?
C90 C85 N4 122.1(6) . . ?
C86 C85 N4 120.5(6) . . ?
C86 C85 C90 117.4(6) . . ?
C105 O9 K2 133.6(7) . . ?
C105 O9 C108 108.5(10) . . ?
C108 O9 K2 117.5(7) . . ?
C78 C77 H77 118.3 . . ?
C78 C77 C76 123.3(7) . . ?
C76 C77 H77 118.3 . . ?
C67 C72 H72 118.8 . . ?
C67 C72 C71 122.5(7) . . ?
C71 C72 H72 118.8 . . ?
C85 C90 C94 119.8(6) . . ?
C89 C90 C85 120.1(7) . . ?
C89 C90 C94 120.1(7) . . ?
N2 C30 C35 120.6(5) . . ?
N2 C30 C31 121.7(6) . . ?
C35 C30 C31 117.6(7) . . ?
C61 C66 H66 119 . . ?
C65 C66 C61 121.9(5) . . ?
C65 C66 H66 119 . . ?
C13 C14 H14 118 . . ?
C15 C14 H14 118 . . ?
C15 C14 C13 124.0(7) . . ?
C61 C62 H62 119 . . ?
C61 C62 C63 122.0(7) . . ?
C63 C62 H62 119 . . ?
C12 C7 Si1 123.7(4) . . ?
C12 C7 C8 115.4(5) . . ?
C8 C7 Si1 120.9(5) . . ?
C30 C35 C39 120.3(6) . . ?
C30 C35 C34 120.1(7) . . ?
C34 C35 C39 119.6(7) . . ?
C74 C75 H75 118.7 . . ?
C76 C75 C74 122.6(6) . . ?
C76 C75 H75 118.7 . . ?
C14 C13 Si1 124.9(5) . . ?
C14 C13 C18 115.9(6) . . ?
C18 C13 Si1 119.2(5) . . ?
C113 O11 K2 125.4(6) . . ?
C113 O11 C116 110.4(10) . . ?
C116 O11 K2 114.9(7) . . ?
C90 C94 H94 108 . . ?
C90 C94 C96 111.8(7) . . ?
C90 C94 C95 113.6(6) . . ?
C96 C94 H94 108 . . ?
C96 C94 C95 107.3(6) . . ?
C95 C94 H94 108 . . ?
C78 C82 H82 107.2 . . ?
C78 C82 C83 111.7(5) . . ?
C84 C82 C78 115.9(7) . . ?
C84 C82 H82 107.2 . . ?
C84 C82 C83 107.3(7) . . ?
C83 C82 H82 107.2 . . ?
C35 C39 H39 107 . . ?
C35 C39 C41 110.3(5) . . ?
C35 C39 C40 115.1(6) . . ?
C41 C39 H39 107 . . ?
C40 C39 H39 107 . . ?
C40 C39 C41 110.0(6) . . ?
C77 C76 H76 121.3 . . ?
C75 C76 C77 117.5(7) . . ?
C75 C76 H76 121.3 . . ?
C85 C86 C91 122.6(6) . . ?
C87 C86 C85 120.0(7) . . ?
C87 C86 C91 117.4(7) . . ?
C122 O1 K1 112.4(5) . . ?
C125 O1 K1 135.3(7) . . ?
C125 O1 C122 109.1(8) . . ?
C100 O7 K2 121.0(9) . . ?
C97 O7 K2 137.6(10) . . ?
C97 O7 C100 101.4(12) . . ?
C74 C79 H79 107.9 . . ?
C74 C79 C81 109.6(6) . . ?
C74 C79 C80 114.8(6) . . ?
C81 C79 H79 107.9 . . ?
C81 C79 C80 108.4(6) . . ?
C80 C79 H79 107.9 . . ?
N1 C19 C24 120.3(6) . . ?
C20 C19 N1 121.9(8) . . ?
C20 C19 C24 117.8(7) . . ?
C7 C12 H12 117.6 . . ?
C7 C12 C11 124.8(6) . . ?
C11 C12 H12 117.6 . . ?
C19 C24 C28 122.0(6) . . ?
C23 C24 C19 121.4(8) . . ?
C23 C24 C28 116.5(8) . . ?
C112 O10 K2 131.0(7) . . ?
C112 O10 C109 108.8(9) . . ?
C109 O10 K2 120.1(7) . . ?
C66 C65 H65 120 . . ?
C64 C65 C66 120.0(7) . . ?
C64 C65 H65 120 . . ?
C60 C55 Zn2 131.9(6) . . ?
C60 C55 C56 110.3(6) . . ?
C56 C55 Zn2 117.7(5) . . ?
C30 C31 C36 121.8(7) . . ?
C32 C31 C30 118.3(8) . . ?
C32 C31 C36 119.9(7) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 C62 119.4(6) . . ?
C64 C63 H63 120.3 . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.7(6) . . ?
C24 C28 H28 106.8 . . ?
C24 C28 C121 113.4(6) . . ?
C29 C28 C24 113.9(7) . . ?
C29 C28 H28 106.8 . . ?
C29 C28 C121 108.7(7) . . ?
C121 C28 H28 106.8 . . ?
C101 O8 K2 141.3(8) . . ?
C104 O8 K2 118.2(8) . . ?
C104 O8 C101 98.1(12) . . ?
C65 C64 C63 119.5(6) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C89 C88 H88 120.5 . . ?
C87 C88 H88 120.5 . . ?
C87 C88 C89 118.9(8) . . ?
C50 O5 K1 123.2(9) . . ?
C47 O5 K1 129.5(7) . . ?
C47 O5 C50 107.1(10) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 C35 120.8(9) . . ?
C33 C34 H34 119.6 . . ?
C90 C89 H89 119.4 . . ?
C88 C89 C90 121.2(8) . . ?
C88 C89 H89 119.4 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 118.9(7) . . ?
C10 C11 H11 120.5 . . ?
C19 C20 C21 118.1(9) . . ?
C19 C20 C25 120.0(9) . . ?
C25 C20 C21 121.9(9) . . ?
C43 O4 K1 115.3(7) . . ?
C46 O4 K1 126.7(7) . . ?
C46 O4 C43 114.6(9) . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C86 C87 H87 118.9 . . ?
C88 C87 C86 122.3(8) . . ?
C88 C87 H87 118.9 . . ?
C10 C9 H9 119.5 . . ?
C10 C9 C8 121.1(6) . . ?
C8 C9 H9 119.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C55 C60 F4 116.0(6) . . ?
C55 C60 C59 127.9(9) . . ?
C59 C60 F4 116.1(7) . . ?
H13A C132 H13B 108.9 . . ?
C131 C132 H13A 110.9 . . ?
C131 C132 H13B 110.9 . . ?
C131 C132 C42 104.3(7) . . ?
C42 C132 H13A 110.9 . . ?
C42 C132 H13B 110.9 . . ?
C7 C8 C9 121.0(7) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C24 C23 H23 120 . . ?
C24 C23 C22 119.9(10) . . ?
C22 C23 H23 120 . . ?
F3 C56 C55 116.1(5) . . ?
C57 C56 F3 117.4(8) . . ?
C57 C56 C55 126.5(8) . . ?
C72 C71 H71 120.4 . . ?
C70 C71 C72 119.1(8) . . ?
C70 C71 H71 120.4 . . ?
O3 C130 H13C 110.3 . . ?
O3 C130 H13D 110.3 . . ?
O3 C130 C131 107.0(7) . . ?
H13C C130 H13D 108.6 . . ?
C131 C130 H13C 110.3 . . ?
C131 C130 H13D 110.3 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C86 C91 H91 106.3 . . ?
C86 C91 C92 113.7(8) . . ?
C93 C91 C86 112.1(8) . . ?
C93 C91 H91 106.3 . . ?
C93 C91 C92 111.6(8) . . ?
C92 C91 H91 106.3 . . ?
C31 C36 H36 106.4 . . ?
C31 C36 C38 116.6(7) . . ?
C31 C36 C37 111.5(8) . . ?
C38 C36 H36 106.4 . . ?
C38 C36 C37 108.8(6) . . ?
C37 C36 H36 106.4 . . ?
C67 C68 H68 118.2 . . ?
C69 C68 C67 123.7(8) . . ?
C69 C68 H68 118.2 . . ?
C132 C131 C130 104.7(7) . . ?
C132 C131 H13E 110.8 . . ?
C132 C131 H13F 110.8 . . ?
C130 C131 H13E 110.8 . . ?
C130 C131 H13F 110.8 . . ?
H13E C131 H13F 108.9 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C31 C32 H32 118.4 . . ?
C33 C32 C31 123.2(8) . . ?
C33 C32 H32 118.4 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(8) . . ?
C16 C15 H15 120.5 . . ?
C71 C70 H70 119.2 . . ?
C71 C70 C69 121.6(7) . . ?
C69 C70 H70 119.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C60 C59 H59 121.8 . . ?
C60 C59 C58 116.4(8) . . ?
C58 C59 H59 121.8 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.7(8) . . ?
C17 C18 H18 119.7 . . ?
C59 C58 H58 119.8 . . ?
C57 C58 C59 120.3(8) . . ?
C57 C58 H58 119.8 . . ?
C34 C33 C32 119.9(9) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C23 C22 H22 120 . . ?
C21 C22 C23 120.0(9) . . ?
C21 C22 H22 120 . . ?
C20 C21 H21 118.6 . . ?
C22 C21 C20 122.7(10) . . ?
C22 C21 H21 118.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C28 C121 H12A 109.5 . . ?
C28 C121 H12B 109.5 . . ?
C28 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
H11A C111 H11B 108.7 . . ?
C112 C111 H11A 110.5 . . ?
C112 C111 H11B 110.5 . . ?
C110 C111 H11A 110.5 . . ?
C110 C111 H11B 110.5 . . ?
C110 C111 C112 106.2(9) . . ?
F2 C6 C5 120.4(5) . . ?
F2 C6 C1 119.6(5) . . ?
C5 C6 C1 120 . . ?
C6 C5 H5 120 . . ?
C6 C5 C4 120 . . ?
C4 C5 H5 120 . . ?
C5 C4 H4 120 . . ?
C3 C4 C5 120 . . ?
C3 C4 H4 120 . . ?
C4 C3 H3 120 . . ?
C2 C3 C4 120 . . ?
C2 C3 H3 120 . . ?
C3 C2 C1 120 . . ?
F1 C2 C3 120.4(6) . . ?
F1 C2 C1 119.2(6) . . ?
C6 C1 Zn1 118.2(3) . . ?
C2 C1 Zn1 121.7(3) . . ?
C2 C1 C6 120 . . ?
O3 C42 C132 108.0(8) . . ?
O3 C42 H42A 110.1 . . ?
O3 C42 H42B 110.1 . . ?
C132 C42 H42A 110.1 . . ?
C132 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
C129 O2 K1 128.1(10) . . ?
C126 O2 K1 132.5(10) . . ?
C126 O2 C129 99.4(13) . . ?
C68 C69 C70 117.9(8) . . ?
C68 C69 H69 121.1 . . ?
C70 C69 H69 121.1 . . ?
C117 O12 K2 131.3(11) . . ?
C120 O12 K2 124.7(11) . . ?
C120 O12 C117 102.9(14) . . ?
C56 C57 H57 120.7 . . ?
C58 C57 C56 118.6(10) . . ?
C58 C57 H57 120.7 . . ?
O11 C113 H11C 111.5 . . ?
O11 C113 H11D 111.5 . . ?
O11 C113 C114 101.5(9) . . ?
H11C C113 H11D 109.3 . . ?
C114 C113 H11C 111.5 . . ?
C114 C113 H11D 111.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C20 C25 H25 102.6 . . ?
C20 C25 C27 118.9(13) . . ?
C26 C25 C20 114.1(10) . . ?
C26 C25 H25 102.6 . . ?
C26 C25 C27 113.3(14) . . ?
C27 C25 H25 102.6 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.4(9) . . ?
C17 C16 H16 120.8 . . ?
H12D C123 H12E 109 . . ?
C122 C123 H12D 111 . . ?
C122 C123 H12E 111 . . ?
C124 C123 H12D 111 . . ?
C124 C123 H12E 111 . . ?
C124 C123 C122 103.6(10) . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O10 C112 C111 103.0(9) . . ?
O10 C112 H11E 111.2 . . ?
O10 C112 H11F 111.2 . . ?
C111 C112 H11E 111.2 . . ?
C111 C112 H11F 111.2 . . ?
H11E C112 H11F 109.1 . . ?
O5 C50 H50A 110.9 . . ?
O5 C50 H50B 110.9 . . ?
H50A C50 H50B 108.9 . . ?
C49 C50 O5 104.2(11) . . ?
C49 C50 H50A 110.9 . . ?
C49 C50 H50B 110.9 . . ?
O1 C122 C123 106.0(8) . . ?
O1 C122 H12G 110.5 . . ?
O1 C122 H12F 110.5 . . ?
C123 C122 H12G 110.5 . . ?
C123 C122 H12F 110.5 . . ?
H12G C122 H12F 108.7 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C123 C124 H12H 110.2 . . ?
C123 C124 H12I 110.2 . . ?
C123 C124 C125 107.7(11) . . ?
H12H C124 H12I 108.5 . . ?
C125 C124 H12H 110.2 . . ?
C125 C124 H12I 110.2 . . ?
C111 C110 H11G 109.6 . . ?
C111 C110 H11H 109.6 . . ?
H11G C110 H11H 108.1 . . ?
C109 C110 C111 110.4(12) . . ?
C109 C110 H11G 109.6 . . ?
C109 C110 H11H 109.6 . . ?
C18 C17 H17 119.1 . . ?
C16 C17 C18 121.8(10) . . ?
C16 C17 H17 119.1 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O5 C47 H47A 109.2 . . ?
O5 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C48 C47 O5 112.2(10) . . ?
C48 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
O1 C125 C124 104.3(9) . . ?
O1 C125 H12J 110.9 . . ?
O1 C125 H12K 110.9 . . ?
C124 C125 H12J 110.9 . . ?
C124 C125 H12K 110.9 . . ?
H12J C125 H12K 108.9 . . ?
K2 C116 H11I 114.8 . . ?
K2 C116 H11J 68.8 . . ?
O11 C116 K2 43.6(5) . . ?
O11 C116 H11I 110.8 . . ?
O11 C116 H11J 110.8 . . ?
O11 C116 C115 104.5(11) . . ?
H11I C116 H11J 108.9 . . ?
C115 C116 K2 131.4(10) . . ?
C115 C116 H11I 110.8 . . ?
C115 C116 H11J 110.8 . . ?
H99A C99 H99B 108.2 . . ?
C100 C99 H99A 109.6 . . ?
C100 C99 H99B 109.6 . . ?
C98 C99 H99A 109.6 . . ?
C98 C99 H99B 109.6 . . ?
C98 C99 C100 110.1(16) . . ?
C113 C114 H11K 111.3 . . ?
C113 C114 H11L 111.3 . . ?
H11K C114 H11L 109.2 . . ?
C115 C114 C113 102.4(12) . . ?
C115 C114 H11K 111.3 . . ?
C115 C114 H11L 111.3 . . ?
C47 C48 H48A 111.7 . . ?
C47 C48 H48B 111.7 . . ?
C47 C48 C49 100.4(12) . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48A 111.7 . . ?
C49 C48 H48B 111.7 . . ?
C50 C49 C48 107.9(13) . . ?
C50 C49 H49A 110.1 . . ?
C50 C49 H49B 110.1 . . ?
C48 C49 H49A 110.1 . . ?
C48 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
O7 C100 H10A 111.2 . . ?
O7 C100 H10B 111.2 . . ?
C99 C100 O7 102.8(13) . . ?
C99 C100 H10A 111.2 . . ?
C99 C100 H10B 111.2 . . ?
H10A C100 H10B 109.1 . . ?
O9 C105 H10C 109.6 . . ?
O9 C105 H10D 109.6 . . ?
O9 C105 C106 110.4(10) . . ?
H10C C105 H10D 108.1 . . ?
C106 C105 H10C 109.6 . . ?
C106 C105 H10D 109.6 . . ?
C105 C106 H10E 111.1 . . ?
C105 C106 H10F 111.1 . . ?
H10E C106 H10F 109.1 . . ?
C107 C106 C105 103.3(11) . . ?
C107 C106 H10E 111.1 . . ?
C107 C106 H10F 111.1 . . ?
H10G C102 H10H 109.3 . . ?
C101 C102 H10G 111.4 . . ?
C101 C102 H10H 111.4 . . ?
C103 C102 H10G 111.4 . . ?
C103 C102 H10H 111.4 . . ?
C103 C102 C101 101.7(12) . . ?
O2 C129 H12L 112.1 . . ?
O2 C129 H12M 112.1 . . ?
H12L C129 H12M 109.8 . . ?
C128 C129 O2 98.2(15) . . ?
C128 C129 H12L 112.1 . . ?
C128 C129 H12M 112.1 . . ?
C106 C107 H10I 109.3 . . ?
C106 C107 H10J 109.3 . . ?
C106 C107 C108 111.4(12) . . ?
H10I C107 H10J 108 . . ?
C108 C107 H10I 109.3 . . ?
C108 C107 H10J 109.3 . . ?
O10 C109 H10L 109.8 . . ?
O10 C109 H10K 109.8 . . ?
C110 C109 O10 109.2(12) . . ?
C110 C109 H10L 109.8 . . ?
C110 C109 H10K 109.8 . . ?
H10L C109 H10K 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C43 H43A 110.3 . . ?
O4 C43 H43B 110.3 . . ?
H43A C43 H43B 108.5 . . ?
C44 C43 O4 107.3(11) . . ?
C44 C43 H43A 110.3 . . ?
C44 C43 H43B 110.3 . . ?
H11M C118 H11N 108.5 . . ?
C117 C118 H11M 110.2 . . ?
C117 C118 H11N 110.2 . . ?
C119 C118 H11M 110.2 . . ?
C119 C118 H11N 110.2 . . ?
C119 C118 C117 107.5(17) . . ?
C99 C98 H98A 111.2 . . ?
C99 C98 H98B 111.2 . . ?
H98A C98 H98B 109.1 . . ?
C97 C98 C99 103.0(16) . . ?
C97 C98 H98A 111.2 . . ?
C97 C98 H98B 111.2 . . ?
O8 C101 C102 110.7(11) . . ?
O8 C101 H10M 109.5 . . ?
O8 C101 H10N 109.5 . . ?
C102 C101 H10M 109.5 . . ?
C102 C101 H10N 109.5 . . ?
H10M C101 H10N 108.1 . . ?
O2 C126 H12N 108.6 . . ?
O2 C126 H12O 108.6 . . ?
H12N C126 H12O 107.5 . . ?
C127 C126 O2 114.8(15) . . ?
C127 C126 H12N 108.6 . . ?
C127 C126 H12O 108.6 . . ?
O7 C97 C98 114.1(15) . . ?
O7 C97 H97A 108.7 . . ?
O7 C97 H97B 108.7 . . ?
C98 C97 H97A 108.7 . . ?
C98 C97 H97B 108.7 . . ?
H97A C97 H97B 107.6 . . ?
H45A C45 H45B 108.7 . . ?
C44 C45 H45A 110.5 . . ?
C44 C45 H45B 110.5 . . ?
C44 C45 C46 106.0(13) . . ?
C46 C45 H45A 110.5 . . ?
C46 C45 H45B 110.5 . . ?
O12 C117 C118 80.5(13) . . ?
O12 C117 H11O 115.2 . . ?
O12 C117 H11P 115.2 . . ?
C118 C117 H11O 115.2 . . ?
C118 C117 H11P 115.2 . . ?
H11O C117 H11P 112.2 . . ?
O9 C108 C107 104.8(11) . . ?
O9 C108 H10O 110.8 . . ?
O9 C108 H10P 110.8 . . ?
C107 C108 H10O 110.8 . . ?
C107 C108 H10P 110.8 . . ?
H10O C108 H10P 108.9 . . ?
C102 C103 H10Q 110.9 . . ?
C102 C103 H10R 110.9 . . ?
C102 C103 C104 104.4(12) . . ?
H10Q C103 H10R 108.9 . . ?
C104 C103 H10Q 110.9 . . ?
C104 C103 H10R 110.9 . . ?
C126 C127 H12P 112.6 . . ?
C126 C127 H12Q 112.6 . . ?
C126 C127 C128 95.9(14) . . ?
H12P C127 H12Q 110.1 . . ?
C128 C127 H12P 112.6 . . ?
C128 C127 H12Q 112.6 . . ?
C43 C44 C45 109.7(13) . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C45 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C129 C128 C127 112.2(16) . . ?
C129 C128 H12R 109.2 . . ?
C129 C128 H12S 109.2 . . ?
C127 C128 H12R 109.2 . . ?
C127 C128 H12S 109.2 . . ?
H12R C128 H12S 107.9 . . ?
C118 C119 H11Q 110.9 . . ?
C118 C119 H11R 110.9 . . ?
C118 C119 C120 104.1(18) . . ?
H11Q C119 H11R 109 . . ?
C120 C119 H11Q 110.9 . . ?
C120 C119 H11R 110.9 . . ?
O4 C46 C45 99.8(12) . . ?
O4 C46 H46A 111.8 . . ?
O4 C46 H46B 111.8 . . ?
C45 C46 H46A 111.8 . . ?
C45 C46 H46B 111.8 . . ?
H46A C46 H46B 109.5 . . ?
O12 C120 C119 95.7(15) . . ?
O12 C120 H12T 112.6 . . ?
O12 C120 H12U 112.6 . . ?
C119 C120 H12T 112.6 . . ?
C119 C120 H12U 112.6 . . ?
H12T C120 H12U 110.1 . . ?
C116 C115 H11S 110.7 . . ?
C116 C115 H11T 110.7 . . ?
C114 C115 C116 105.1(14) . . ?
C114 C115 H11S 110.7 . . ?
C114 C115 H11T 110.7 . . ?
H11S C115 H11T 108.8 . . ?
O8 C104 C103 105.6(11) . . ?
O8 C104 H10S 110.6 . . ?
O8 C104 H10T 110.6 . . ?
C103 C104 H10S 110.6 . . ?
C103 C104 H10T 110.6 . . ?
H10S C104 H10T 108.8 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1A O6 K1 111.6(7) . . ?
C1D O6 K1 114.8(8) . . ?
C1D O6 C1A 97.19(19) . . ?
O6 C1A H1AA 110.4 . . ?
O6 C1A H1AB 110.4 . . ?
O6 C1A C1B 106.49(10) . . ?
H1AA C1A H1AB 108.6 . . ?
C1B C1A H1AA 110.4 . . ?
C1B C1A H1AB 110.4 . . ?
C1A C1B H1BA 111.4 . . ?
C1A C1B H1BB 111.4 . . ?
C1A C1B C1C 101.69(9) . . ?
H1BA C1B H1BB 109.3 . . ?
H1BC C1B H1BD 109.1 . . ?
C1C C1B H1BA 111.4 . . ?
C1C C1B H1BB 111.4 . . ?
C1C C1B H1BC 111.1 . . ?
C1C C1B H1BD 111.1 . . ?
C51 C1B H1BC 111.1 . . ?
C51 C1B H1BD 111.1 . . ?
C51 C1B C1C 103.4(8) . . ?
C1B C1C H1CA 111.4 . . ?
C1B C1C H1CB 111.4 . . ?
C1B C1C H1CC 107 . . ?
C1B C1C H1CD 107 . . ?
H1CA C1C H1CB 109.3 . . ?
H1CC C1C H1CD 106.8 . . ?
C1D C1C C1B 101.71(9) . . ?
C1D C1C H1CA 111.4 . . ?
C1D C1C H1CB 111.4 . . ?
C1E C1C C1B 121.2(9) . . ?
C1E C1C H1CC 107 . . ?
C1E C1C H1CD 107 . . ?
O6 C1D C1C 106.51(10) . . ?
O6 C1D H1DA 110.4 . . ?
O6 C1D H1DB 110.4 . . ?
C1C C1D H1DA 110.4 . . ?
C1C C1D H1DB 110.4 . . ?
H1DA C1D H1DB 108.6 . . ?
C1E O6A K1 116.5(17) . . ?
C51 O6A K1 96.7(12) . . ?
C51 O6A C1E 138.4(11) . . ?
K1 C1E H1EA 122.4 . . ?
K1 C1E H1EB 75.2 . . ?
C1C C1E K1 111.9(14) . . ?
C1C C1E H1EA 114.8 . . ?
C1C C1E H1EB 114.8 . . ?
O6A C1E K1 41.7(12) . . ?
O6A C1E C1C 83.3(9) . . ?
O6A C1E H1EA 114.8 . . ?
O6A C1E H1EB 114.8 . . ?
H1EA C1E H1EB 111.8 . . ?
C1B C51 H51B 113 . . ?
C1B C51 H51A 113 . . ?
O6A C51 C1B 93.4(8) . . ?
O6A C51 H51B 113 . . ?
O6A C51 H51A 113 . . ?
H51B C51 H51A 110.4 . . ?

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
Zn2 Si2 N3 C73 -172.4(6) . . . . ?
Zn2 Si2 N4 C85 156.8(6) . . . . ?
Zn2 Si2 C67 C72 71.2(6) . . . . ?
Zn2 Si2 C67 C68 -105.8(6) . . . . ?
Zn2 Si2 C61 C66 5.6(6) . . . . ?
Zn2 Si2 C61 C62 -170.8(4) . . . . ?
Zn2 N3 C73 C78 106.0(5) . . . . ?
Zn2 N3 C73 C74 -72.6(6) . . . . ?
Zn2 N4 C85 C90 -114.9(6) . . . . ?
Zn2 N4 C85 C86 65.1(7) . . . . ?
Zn2 C55 C60 F4 4.5(11) . . . . ?
Zn2 C55 C60 C59 -177.7(7) . . . . ?
Zn2 C55 C56 F3 -4.0(10) . . . . ?
Zn2 C55 C56 C57 176.9(8) . . . . ?
Zn1 Si1 N2 C30 169.8(7) . . . . ?
Zn1 Si1 N1 C19 -155.0(7) . . . . ?
Zn1 Si1 C7 C12 -87.3(6) . . . . ?
Zn1 Si1 C7 C8 95.0(6) . . . . ?
Zn1 Si1 C13 C14 163.0(6) . . . . ?
Zn1 Si1 C13 C18 -17.0(8) . . . . ?
Zn1 N2 C30 C35 77.1(7) . . . . ?
Zn1 N2 C30 C31 -100.3(7) . . . . ?
Zn1 N1 C19 C24 -51.9(8) . . . . ?
Zn1 N1 C19 C20 129.0(6) . . . . ?
K2 O9 C105 C106 -173.5(9) . . . . ?
K2 O9 C108 C107 175.3(10) . . . . ?
K2 O11 C113 C114 155.4(8) . . . . ?
K2 O11 C116 C115 -135.9(10) . . . . ?
K2 O7 C100 C99 152.6(11) . . . . ?
K2 O7 C97 C98 -150.0(14) . . . . ?
K2 O10 C112 C111 164.2(7) . . . . ?
K2 O10 C109 C110 -160.1(10) . . . . ?
K2 O8 C101 C102 -162.7(12) . . . . ?
K2 O8 C104 C103 150.1(11) . . . . ?
K2 O12 C117 C118 126.4(13) . . . . ?
K2 O12 C120 C119 -133.0(13) . . . . ?
K2 C116 C115 C114 -74(2) . . . . ?
Si2 N3 C73 C78 -84.1(7) . . . . ?
Si2 N3 C73 C74 97.3(5) . . . . ?
Si2 N4 C85 C90 96.4(7) . . . . ?
Si2 N4 C85 C86 -83.5(7) . . . . ?
Si2 C67 C72 C71 -178.6(5) . . . . ?
Si2 C67 C68 C69 179.0(8) . . . . ?
Si2 C61 C66 C65 -178.0(5) . . . . ?
Si2 C61 C62 C63 177.9(6) . . . . ?
Si1 N2 C30 C35 -88.8(8) . . . . ?
Si1 N2 C30 C31 93.8(6) . . . . ?
Si1 N1 C19 C24 93.7(7) . . . . ?
Si1 N1 C19 C20 -85.4(8) . . . . ?
Si1 C7 C12 C11 -175.0(6) . . . . ?
Si1 C7 C8 C9 174.2(6) . . . . ?
Si1 C13 C18 C17 179.1(8) . . . . ?
K1 O3 C130 C131 167.2(6) . . . . ?
K1 O3 C42 C132 178.5(6) . . . . ?
K1 O1 C122 C123 -167.0(7) . . . . ?
K1 O1 C125 C124 143.7(10) . . . . ?
K1 O5 C50 C49 -153.5(11) . . . . ?
K1 O5 C47 C48 169.4(9) . . . . ?
K1 O4 C43 C44 -157.8(12) . . . . ?
K1 O4 C46 C45 146.7(10) . . . . ?
K1 O2 C129 C128 -139.4(13) . . . . ?
K1 O2 C126 C127 138.8(16) . . . . ?
K1 O6 C1A C1B 71.2(8) . . . . ?
K1 O6 C1D C1C -68.8(8) . . . . ?
K1 O6A C1E C1C -134.1(13) . . . . ?
K1 O6A C51 C1B 137.2(14) . . . . ?
N3 Si2 N4 Zn2 -5.9(2) . . . . ?
N3 Si2 N4 C85 150.9(5) . . . . ?
N3 Si2 C67 C72 14.1(6) . . . . ?
N3 Si2 C67 C68 -162.8(6) . . . . ?
N3 Si2 C61 C66 60.7(5) . . . . ?
N3 Si2 C61 C62 -115.7(5) . . . . ?
N3 C73 C78 C77 -178.3(4) . . . . ?
N3 C73 C78 C82 -1.3(7) . . . . ?
N3 C73 C74 C75 179.1(4) . . . . ?
N3 C73 C74 C79 3.6(7) . . . . ?
N2 Si1 N1 Zn1 5.1(2) . . . . ?
N2 Si1 N1 C19 -149.9(6) . . . . ?
N2 Si1 C7 C12 -29.1(6) . . . . ?
N2 Si1 C7 C8 153.2(5) . . . . ?
N2 Si1 C13 C14 109.4(7) . . . . ?
N2 Si1 C13 C18 -70.6(8) . . . . ?
N2 C30 C35 C39 -2.9(9) . . . . ?
N2 C30 C35 C34 177.9(6) . . . . ?
N2 C30 C31 C36 0.8(9) . . . . ?
N2 C30 C31 C32 -179.1(6) . . . . ?
N4 Si2 N3 Zn2 5.8(2) . . . . ?
N4 Si2 N3 C73 -166.6(5) . . . . ?
N4 Si2 C67 C72 126.2(5) . . . . ?
N4 Si2 C67 C68 -50.8(7) . . . . ?
N4 Si2 C61 C66 -48.7(6) . . . . ?
N4 Si2 C61 C62 134.9(5) . . . . ?
N4 C85 C90 C94 -8.2(8) . . . . ?
N4 C85 C90 C89 175.9(5) . . . . ?
N4 C85 C86 C87 -175.3(6) . . . . ?
N4 C85 C86 C91 2.0(9) . . . . ?
C73 C78 C77 C76 -1.7(8) . . . . ?
C73 C78 C82 C84 137.7(8) . . . . ?
C73 C78 C82 C83 -99.0(8) . . . . ?
C73 C74 C75 C76 0.0(9) . . . . ?
C73 C74 C79 C81 96.8(7) . . . . ?
C73 C74 C79 C80 -141.0(6) . . . . ?
F3 C56 C57 C58 -177.6(9) . . . . ?
F4 C60 C59 C58 178.5(8) . . . . ?
N1 Si1 N2 Zn1 -5.1(2) . . . . ?
N1 Si1 N2 C30 164.6(6) . . . . ?
N1 Si1 C7 C12 -142.8(5) . . . . ?
N1 Si1 C7 C8 39.5(6) . . . . ?
N1 Si1 C13 C14 -140.9(7) . . . . ?
N1 Si1 C13 C18 39.1(8) . . . . ?
N1 C19 C24 C28 1.7(9) . . . . ?
N1 C19 C24 C23 -175.7(6) . . . . ?
N1 C19 C20 C21 176.8(7) . . . . ?
N1 C19 C20 C25 -3.3(11) . . . . ?
C78 C73 C74 C75 0.5(7) . . . . ?
C78 C73 C74 C79 -175.1(5) . . . . ?
C78 C77 C76 C75 2.2(9) . . . . ?
C74 C73 C78 C77 0.3(7) . . . . ?
C74 C73 C78 C82 177.3(5) . . . . ?
C74 C75 C76 C77 -1.3(9) . . . . ?
C67 Si2 N3 Zn2 127.4(2) . . . . ?
C67 Si2 N3 C73 -45.1(6) . . . . ?
C67 Si2 N4 Zn2 -128.5(2) . . . . ?
C67 Si2 N4 C85 28.3(6) . . . . ?
C67 Si2 C61 C66 -173.0(5) . . . . ?
C67 Si2 C61 C62 10.7(6) . . . . ?
C67 C72 C71 C70 1.0(11) . . . . ?
C67 C68 C69 C70 -1.7(15) . . . . ?
O3 C130 C131 C132 20.3(11) . . . . ?
C61 Si2 N3 Zn2 -112.9(2) . . . . ?
C61 Si2 N3 C73 74.7(6) . . . . ?
C61 Si2 N4 Zn2 113.1(2) . . . . ?
C61 Si2 N4 C85 -90.1(6) . . . . ?
C61 Si2 C67 C72 -110.5(5) . . . . ?
C61 Si2 C67 C68 72.5(6) . . . . ?
C61 C66 C65 C64 1.3(11) . . . . ?
C61 C62 C63 C64 -1.5(11) . . . . ?
C85 C90 C94 C96 -96.2(7) . . . . ?
C85 C90 C94 C95 142.2(6) . . . . ?
C85 C90 C89 C88 0.8(10) . . . . ?
C85 C86 C87 C88 -2.1(11) . . . . ?
C85 C86 C91 C93 -108.3(8) . . . . ?
C85 C86 C91 C92 124.0(8) . . . . ?
O9 C105 C106 C107 -10.7(19) . . . . ?
C77 C78 C82 C84 -45.3(10) . . . . ?
C77 C78 C82 C83 77.9(8) . . . . ?
C72 C67 C68 C69 1.8(12) . . . . ?
C72 C71 C70 C69 -0.8(14) . . . . ?
C90 C85 C86 C87 4.8(9) . . . . ?
C90 C85 C86 C91 -178.0(6) . . . . ?
C30 C35 C39 C41 -88.5(7) . . . . ?
C30 C35 C39 C40 146.3(7) . . . . ?
C30 C35 C34 C33 3.7(11) . . . . ?
C30 C31 C36 C38 -111.9(8) . . . . ?
C30 C31 C36 C37 122.2(8) . . . . ?
C30 C31 C32 C33 -1.4(12) . . . . ?
C66 C61 C62 C63 1.5(10) . . . . ?
C66 C65 C64 C63 -1.2(12) . . . . ?
C14 C13 C18 C17 -0.9(13) . . . . ?
C14 C15 C16 C17 -0.8(16) . . . . ?
C62 C61 C66 C65 -1.4(9) . . . . ?
C62 C63 C64 C65 1.3(12) . . . . ?
C7 Si1 N2 Zn1 -127.2(2) . . . . ?
C7 Si1 N2 C30 42.6(7) . . . . ?
C7 Si1 N1 Zn1 130.2(2) . . . . ?
C7 Si1 N1 C19 -24.8(7) . . . . ?
C7 Si1 C13 C14 -17.2(8) . . . . ?
C7 Si1 C13 C18 162.8(7) . . . . ?
C7 C12 C11 C10 -1.4(13) . . . . ?
C35 C30 C31 C36 -176.7(6) . . . . ?
C35 C30 C31 C32 3.5(9) . . . . ?
C35 C34 C33 C32 -1.4(14) . . . . ?
C75 C74 C79 C81 -78.8(7) . . . . ?
C75 C74 C79 C80 43.5(8) . . . . ?
C13 Si1 N2 Zn1 114.9(3) . . . . ?
C13 Si1 N2 C30 -75.3(6) . . . . ?
C13 Si1 N1 Zn1 -112.2(3) . . . . ?
C13 Si1 N1 C19 92.8(7) . . . . ?
C13 Si1 C7 C12 93.0(6) . . . . ?
C13 Si1 C7 C8 -84.7(6) . . . . ?
C13 C14 C15 C16 -3.0(15) . . . . ?
C13 C18 C17 C16 -2.8(17) . . . . ?
O11 C113 C114 C115 -31.8(17) . . . . ?
O11 C116 C115 C114 -34.6(19) . . . . ?
C94 C90 C89 C88 -175.1(7) . . . . ?
C82 C78 C77 C76 -178.7(6) . . . . ?
C39 C35 C34 C33 -175.5(7) . . . . ?
C86 C85 C90 C94 171.7(6) . . . . ?
C86 C85 C90 C89 -4.2(9) . . . . ?
C79 C74 C75 C76 175.6(6) . . . . ?
C19 C24 C28 C29 123.3(7) . . . . ?
C19 C24 C28 C121 -111.6(7) . . . . ?
C19 C24 C23 C22 -2.9(12) . . . . ?
C19 C20 C21 C22 0.8(14) . . . . ?
C19 C20 C25 C26 -87.4(14) . . . . ?
C19 C20 C25 C27 134.9(14) . . . . ?
C12 C7 C8 C9 -3.7(10) . . . . ?
C24 C19 C20 C21 -2.3(10) . . . . ?
C24 C19 C20 C25 177.5(7) . . . . ?
C24 C23 C22 C21 1.2(14) . . . . ?
C55 C60 C59 C58 0.7(14) . . . . ?
C55 C56 C57 C58 1.6(16) . . . . ?
C31 C30 C35 C39 174.6(5) . . . . ?
C31 C30 C35 C34 -4.6(9) . . . . ?
C31 C32 C33 C34 0.3(15) . . . . ?
C10 C9 C8 C7 3.4(13) . . . . ?
C28 C24 C23 C22 179.6(7) . . . . ?
O5 C50 C49 C48 -29.1(17) . . . . ?
O5 C47 C48 C49 -11.3(17) . . . . ?
C34 C35 C39 C41 90.7(8) . . . . ?
C34 C35 C39 C40 -34.5(9) . . . . ?
C89 C90 C94 C96 79.7(8) . . . . ?
C89 C90 C94 C95 -41.9(9) . . . . ?
C89 C88 C87 C86 -1.5(12) . . . . ?
C11 C10 C9 C8 -1.9(13) . . . . ?
C20 C19 C24 C28 -179.2(6) . . . . ?
C20 C19 C24 C23 3.4(10) . . . . ?
O4 C43 C44 C45 9(2) . . . . ?
C87 C86 C91 C93 69.0(10) . . . . ?
C87 C86 C91 C92 -58.7(10) . . . . ?
C87 C88 C89 C90 2.1(12) . . . . ?
C9 C10 C11 C12 0.9(13) . . . . ?
C60 C55 C56 F3 177.9(7) . . . . ?
C60 C55 C56 C57 -1.2(12) . . . . ?
C60 C59 C58 C57 -0.3(15) . . . . ?
C8 C7 C12 C11 2.8(11) . . . . ?
C23 C24 C28 C29 -59.2(9) . . . . ?
C23 C24 C28 C121 65.9(9) . . . . ?
C23 C22 C21 C20 -0.2(16) . . . . ?
C56 C55 C60 F4 -177.8(7) . . . . ?
C56 C55 C60 C59 0.0(12) . . . . ?
C71 C70 C69 C68 1.1(15) . . . . ?
C130 O3 C42 C132 -4.2(12) . . . . ?
F2 C6 C5 C4 -179.4(9) . . . . ?
F2 C6 C1 Zn1 -3.9(8) . . . . ?
F2 C6 C1 C2 179.4(9) . . . . ?
C91 C86 C87 C88 -179.4(8) . . . . ?
C36 C31 C32 C33 178.8(8) . . . . ?
C68 C67 C72 C71 -1.5(10) . . . . ?
C131 C132 C42 O3 16.7(11) . . . . ?
C32 C31 C36 C38 67.9(10) . . . . ?
C32 C31 C36 C37 -58.0(10) . . . . ?
C15 C14 C13 Si1 -176.3(7) . . . . ?
C15 C14 C13 C18 3.7(13) . . . . ?
C15 C16 C17 C18 3.6(17) . . . . ?
C59 C58 C57 C56 -0.7(16) . . . . ?
C21 C20 C25 C26 92.4(14) . . . . ?
C21 C20 C25 C27 -45.3(17) . . . . ?
C111 C110 C109 O10 -13.7(19) . . . . ?
C6 C5 C4 C3 0 . . . . ?
C5 C6 C1 Zn1 176.7(5) . . . . ?
C5 C6 C1 C2 0 . . . . ?
C5 C4 C3 C2 0 . . . . ?
C4 C3 C2 C1 0 . . . . ?
C4 C3 C2 F1 -172.6(9) . . . . ?
C3 C2 C1 Zn1 -176.6(5) . . . . ?
C3 C2 C1 C6 0 . . . . ?
C1 C6 C5 C4 0 . . . . ?
C42 O3 C130 C131 -10.1(12) . . . . ?
C42 C132 C131 C130 -22.0(10) . . . . ?
O2 C129 C128 C127 -31(2) . . . . ?
O2 C126 C127 C128 22(2) . . . . ?
C113 O11 C116 K2 148.6(11) . . . . ?
C113 O11 C116 C115 12.7(16) . . . . ?
C113 C114 C115 C116 40.4(18) . . . . ?
C25 C20 C21 C22 -179.0(10) . . . . ?
C123 C124 C125 O1 28.6(15) . . . . ?
C112 O10 C109 C110 16.8(16) . . . . ?
C112 C111 C110 C109 5.7(17) . . . . ?
F1 C2 C1 Zn1 -3.9(9) . . . . ?
F1 C2 C1 C6 172.7(9) . . . . ?
C50 O5 C47 C48 -5.5(16) . . . . ?
C122 O1 C125 C124 -13.8(14) . . . . ?
C122 C123 C124 C125 -30.3(15) . . . . ?
C124 C123 C122 O1 21.5(14) . . . . ?
C110 C111 C112 O10 4.5(13) . . . . ?
C47 O5 C50 C49 21.8(16) . . . . ?
C47 C48 C49 C50 25.4(18) . . . . ?
C125 O1 C122 C123 -3.9(14) . . . . ?
C116 O11 C113 C114 10.8(14) . . . . ?
C99 C98 C97 O7 -18(3) . . . . ?
C100 O7 C97 C98 29(2) . . . . ?
C100 C99 C98 C97 -1(3) . . . . ?
C105 O9 C108 C107 -10.3(17) . . . . ?
C105 C106 C107 C108 4(2) . . . . ?
C106 C107 C108 O9 4(2) . . . . ?
C102 C103 C104 O8 37(2) . . . . ?
C129 O2 C126 C127 -42(2) . . . . ?
C109 O10 C112 C111 -12.3(12) . . . . ?
C43 O4 C46 C45 -11.3(18) . . . . ?
C118 C119 C120 O12 -17(2) . . . . ?
C98 C99 C100 O7 18(2) . . . . ?
C101 O8 C104 C103 -43.7(17) . . . . ?
C101 C102 C103 C104 -12(2) . . . . ?
C126 O2 C129 C128 41.3(18) . . . . ?
C126 C127 C128 C129 9(3) . . . . ?
C97 O7 C100 C99 -26.8(18) . . . . ?
C117 O12 C120 C119 58.0(18) . . . . ?
C117 C118 C119 C120 -25(2) . . . . ?
C108 O9 C105 C106 13.4(18) . . . . ?
C103 C102 C101 O8 -15(2) . . . . ?
C44 C45 C46 O4 15.7(19) . . . . ?
C119 C118 C117 O12 53.3(19) . . . . ?
C46 O4 C43 C44 3(2) . . . . ?
C46 C45 C44 C43 -15(2) . . . . ?
C120 O12 C117 C118 -65.6(15) . . . . ?
C104 O8 C101 C102 36.8(19) . . . . ?
O6 C1A C1B C1C 30.7(4) . . . . ?
C1A O6 C1D C1C 49.0(4) . . . . ?
C1A C1B C1C C1D -0.1(3) . . . . ?
C1B C1C C1D O6 -30.6(4) . . . . ?
C1B C1C C1E K1 -32(3) . . . . ?
C1B C1C C1E O6A -1(3) . . . . ?
C1C C1B C51 O6A 3.8(19) . . . . ?
C1D O6 C1A C1B -49.1(4) . . . . ?
C1E O6A C51 C1B -7(5) . . . . ?
C51 C1B C1C C1E -2(3) . . . . ?
C51 O6A C1E K1 139(4) . . . . ?
C51 O6A C1E C1C 5(5) . . . . ?


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#                       SHELX RES FILE                                       #
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#                       SHELX HKL FILE                                       #
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