# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_p212121

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 [K(THF)2][C{N(2,6-iPr2C6H3)}2(CH)C]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C27 H35 N2, 2(C4 H8 O), K'
_chemical_formula_sum            'C35 H51 K N2 O2'
_chemical_formula_weight         570.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 2(1)2(1)2(1)'
_symmetry_space_group_name_Hall  'P 2ac 2ab '

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

_cell_length_a                   10.88040(10)
_cell_length_b                   14.49260(10)
_cell_length_c                   21.7725(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3433.20(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    114995
_cell_measurement_theta_min      5.097
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9327
_exptl_absorpt_correction_T_max  0.9639
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean .
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            75520
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         5.41
_diffrn_reflns_theta_max         27.46
_reflns_number_total             7781
_reflns_number_gt                6755
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_cell_refinement       
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_reduction        
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0946P)²+0.9407P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_number_reflns         7781
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1475
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.10232(5) 0.85893(3) 0.19985(3) 0.04877(16) Uani 1 1 d . . .
C1 C 0.01391(18) 1.04800(14) 0.19728(9) 0.0315(4) Uani 1 1 d . . .
N1 N 0.00155(16) 1.11782(12) 0.15654(8) 0.0314(4) Uani 1 1 d . . .
C2 C -0.0384(2) 1.19999(15) 0.18512(10) 0.0358(4) Uani 1 1 d . . .
C3 C -0.0519(2) 1.18641(14) 0.24663(10) 0.0356(4) Uani 1 1 d . . .
N2 N -0.01835(16) 1.09134(12) 0.25114(8) 0.0299(4) Uani 1 1 d . . .
C4 C 0.0160(2) 1.10691(14) 0.09160(9) 0.0334(4) Uani 1 1 d . . .
C5 C 0.1322(2) 1.11978(16) 0.06507(10) 0.0379(5) Uani 1 1 d . . .
C6 C 0.1421(2) 1.11078(18) 0.00142(11) 0.0447(5) Uani 1 1 d . . .
H6 H 0.2195 1.1197 -0.0178 0.054 Uiso 1 1 calc R . .
C7 C 0.0411(3) 1.08925(18) -0.03378(11) 0.0481(6) Uani 1 1 d . . .
H7 H 0.0496 1.0833 -0.0770 0.058 Uiso 1 1 calc R . .
C8 C -0.0729(2) 1.07607(19) -0.00686(10) 0.0450(5) Uani 1 1 d . . .
H8 H -0.1417 1.0608 -0.0318 0.054 Uiso 1 1 calc R . .
C9 C -0.0876(2) 1.08502(15) 0.05665(10) 0.0370(5) Uani 1 1 d . . .
C10 C 0.2452(2) 1.1394(2) 0.10454(11) 0.0499(6) Uani 1 1 d . . .
H10 H 0.2158 1.1612 0.1456 0.060 Uiso 1 1 calc R . .
C11 C 0.3175(3) 1.0505(3) 0.1144(2) 0.0861(13) Uani 1 1 d . . .
H11A H 0.3900 1.0635 0.1397 0.129 Uiso 0.50 1 calc PR . .
H11B H 0.3437 1.0259 0.0745 0.129 Uiso 0.50 1 calc PR . .
H11C H 0.2654 1.0052 0.1352 0.129 Uiso 0.50 1 calc PR . .
H11D H 0.2761 0.9996 0.0933 0.129 Uiso 0.50 1 calc PR . .
H11E H 0.3224 1.0371 0.1584 0.129 Uiso 0.50 1 calc PR . .
H11F H 0.4006 1.0579 0.0977 0.129 Uiso 0.50 1 calc PR . .
C12 C 0.3288(3) 1.2137(2) 0.07811(15) 0.0562(7) Uani 1 1 d . . .
H12A H 0.3996 1.2225 0.1053 0.084 Uiso 0.50 1 calc PR . .
H12B H 0.2831 1.2717 0.0746 0.084 Uiso 0.50 1 calc PR . .
H12C H 0.3575 1.1946 0.0374 0.084 Uiso 0.50 1 calc PR . .
H12D H 0.2939 1.2367 0.0396 0.084 Uiso 0.50 1 calc PR . .
H12E H 0.4103 1.1875 0.0703 0.084 Uiso 0.50 1 calc PR . .
H12F H 0.3360 1.2646 0.1075 0.084 Uiso 0.50 1 calc PR . .
C13 C -0.2134(2) 1.07131(19) 0.08624(11) 0.0436(5) Uani 1 1 d . . .
H13 H -0.2020 1.0731 0.1318 0.052 Uiso 1 1 calc R . .
C14 C -0.2694(3) 0.9789(3) 0.07003(18) 0.0717(9) Uani 1 1 d . . .
H14A H -0.3497 0.9729 0.0900 0.108 Uiso 0.50 1 calc PR . .
H14B H -0.2151 0.9293 0.0841 0.108 Uiso 0.50 1 calc PR . .
H14C H -0.2797 0.9746 0.0254 0.108 Uiso 0.50 1 calc PR . .
H14D H -0.2133 0.9449 0.0430 0.108 Uiso 0.50 1 calc PR . .
H14E H -0.3479 0.9886 0.0489 0.108 Uiso 0.50 1 calc PR . .
H14F H -0.2833 0.9433 0.1077 0.108 Uiso 0.50 1 calc PR . .
C15 C -0.3009(3) 1.1494(3) 0.06884(15) 0.0651(8) Uani 1 1 d . . .
H15A H -0.2638 1.2088 0.0798 0.098 Uiso 0.50 1 calc PR . .
H15B H -0.3786 1.1418 0.0910 0.098 Uiso 0.50 1 calc PR . .
H15C H -0.3164 1.1477 0.0245 0.098 Uiso 0.50 1 calc PR . .
H15D H -0.3754 1.1234 0.0504 0.098 Uiso 0.50 1 calc PR . .
H15E H -0.2606 1.1904 0.0392 0.098 Uiso 0.50 1 calc PR . .
H15F H -0.3228 1.1845 0.1057 0.098 Uiso 0.50 1 calc PR . .
C16 C -0.01042(19) 1.04325(14) 0.30856(9) 0.0321(4) Uani 1 1 d . . .
C17 C 0.0958(2) 1.05439(16) 0.34376(10) 0.0392(5) Uani 1 1 d . . .
C18 C 0.1050(3) 1.00558(19) 0.39890(11) 0.0479(5) Uani 1 1 d . . .
H18 H 0.1765 1.0117 0.4236 0.057 Uiso 1 1 calc R . .
C19 C 0.0093(3) 0.94767(19) 0.41791(12) 0.0514(6) Uani 1 1 d . . .
H19 H 0.0161 0.9144 0.4554 0.062 Uiso 1 1 calc R . .
C20 C -0.0944(3) 0.93892(18) 0.38244(11) 0.0470(5) Uani 1 1 d . . .
H20 H -0.1587 0.8995 0.3959 0.056 Uiso 1 1 calc R . .
C21 C -0.1074(2) 0.98646(15) 0.32725(10) 0.0367(4) Uani 1 1 d . . .
C22 C 0.2003(2) 1.11705(19) 0.32302(12) 0.0485(6) Uani 1 1 d . . .
H22 H 0.1787 1.1418 0.2815 0.058 Uiso 1 1 calc R . .
C23 C 0.3183(3) 1.0626(3) 0.3169(3) 0.0981(14) Uani 1 1 d . . .
H23A H 0.3845 1.1037 0.3034 0.147 Uiso 0.50 1 calc PR . .
H23B H 0.3070 1.0133 0.2866 0.147 Uiso 0.50 1 calc PR . .
H23C H 0.3398 1.0355 0.3567 0.147 Uiso 0.50 1 calc PR . .
H23D H 0.3030 0.9980 0.3278 0.147 Uiso 0.50 1 calc PR . .
H23E H 0.3805 1.0884 0.3445 0.147 Uiso 0.50 1 calc PR . .
H23F H 0.3478 1.0661 0.2744 0.147 Uiso 0.50 1 calc PR . .
C24 C 0.2137(4) 1.1990(3) 0.36683(17) 0.0737(9) Uani 1 1 d . . .
H24A H 0.2806 1.2389 0.3527 0.110 Uiso 0.50 1 calc PR . .
H24B H 0.2322 1.1763 0.4082 0.110 Uiso 0.50 1 calc PR . .
H24C H 0.1367 1.2341 0.3676 0.110 Uiso 0.50 1 calc PR . .
H24D H 0.1524 1.1940 0.3997 0.110 Uiso 0.50 1 calc PR . .
H24E H 0.2008 1.2566 0.3442 0.110 Uiso 0.50 1 calc PR . .
H24F H 0.2963 1.1988 0.3847 0.110 Uiso 0.50 1 calc PR . .
C25 C -0.2241(2) 0.97734(17) 0.28893(10) 0.0405(5) Uani 1 1 d . . .
H25 H -0.2307 1.0343 0.2632 0.049 Uiso 1 1 calc R . .
C26 C -0.2180(3) 0.8968(2) 0.24572(15) 0.0633(8) Uani 1 1 d . . .
H26A H -0.2942 0.8934 0.2219 0.095 Uiso 0.50 1 calc PR . .
H26B H -0.2075 0.8398 0.2693 0.095 Uiso 0.50 1 calc PR . .
H26C H -0.1481 0.9047 0.2178 0.095 Uiso 0.50 1 calc PR . .
H26D H -0.1390 0.8652 0.2508 0.095 Uiso 0.50 1 calc PR . .
H26E H -0.2257 0.9188 0.2033 0.095 Uiso 0.50 1 calc PR . .
H26F H -0.2851 0.8539 0.2548 0.095 Uiso 0.50 1 calc PR . .
C27 C -0.3406(2) 0.9725(2) 0.32858(14) 0.0541(6) Uani 1 1 d . . .
H27A H -0.3429 1.0257 0.3564 0.081 Uiso 0.50 1 calc PR . .
H27B H -0.3398 0.9155 0.3527 0.081 Uiso 0.50 1 calc PR . .
H27C H -0.4132 0.9734 0.3020 0.081 Uiso 0.50 1 calc PR . .
H27D H -0.3877 0.9173 0.3177 0.081 Uiso 0.50 1 calc PR . .
H27E H -0.3908 1.0276 0.3213 0.081 Uiso 0.50 1 calc PR . .
H27F H -0.3174 0.9697 0.3720 0.081 Uiso 0.50 1 calc PR . .
O1 O 0.1219(3) 0.80190(15) 0.08302(10) 0.0738(7) Uani 1 1 d . . .
C28 C 0.1001(4) 0.8631(2) 0.03358(15) 0.0687(8) Uani 1 1 d . . .
H28A H 0.1768 0.8753 0.0105 0.082 Uiso 1 1 calc R . .
H28B H 0.0664 0.9225 0.0486 0.082 Uiso 1 1 calc R . .
C29 C 0.0089(4) 0.8144(3) -0.0057(2) 0.0808(10) Uani 1 1 d . . .
H29A H 0.0159 0.8340 -0.0491 0.097 Uiso 1 1 calc R . .
H29B H -0.0761 0.8257 0.0087 0.097 Uiso 1 1 calc R . .
C30 C 0.0445(5) 0.7124(3) 0.0020(2) 0.0888(12) Uani 1 1 d . . .
H30A H -0.0294 0.6734 0.0075 0.107 Uiso 1 1 calc R . .
H30B H 0.0909 0.6900 -0.0342 0.107 Uiso 1 1 calc R . .
C31 C 0.1231(4) 0.7110(2) 0.05832(19) 0.0761(10) Uani 1 1 d . . .
H31A H 0.0900 0.6666 0.0886 0.091 Uiso 1 1 calc R . .
H31B H 0.2081 0.6925 0.0478 0.091 Uiso 1 1 calc R . .
O2 O 0.3501(3) 0.86187(19) 0.22908(14) 0.0865(7) Uani 1 1 d . . .
C32 C 0.3993(6) 0.8178(3) 0.1781(2) 0.0958(13) Uani 1 1 d . . .
H32A H 0.4873 0.8334 0.1732 0.115 Uiso 1 1 calc R . .
H32B H 0.3548 0.8361 0.1403 0.115 Uiso 1 1 calc R . .
C33 C 0.3834(5) 0.7163(3) 0.19033(18) 0.0861(11) Uani 1 1 d . . .
H33A H 0.2993 0.6953 0.1800 0.103 Uiso 1 1 calc R . .
H33B H 0.4439 0.6791 0.1670 0.103 Uiso 1 1 calc R . .
C34 C 0.4068(5) 0.7113(3) 0.25805(18) 0.0915(13) Uani 1 1 d . . .
H34A H 0.3554 0.6628 0.2773 0.110 Uiso 1 1 calc R . .
H34B H 0.4943 0.6976 0.2665 0.110 Uiso 1 1 calc R . .
C35 C 0.3728(5) 0.8044(3) 0.28192(19) 0.0866(11) Uani 1 1 d . . .
H35A H 0.2982 0.8005 0.3079 0.104 Uiso 1 1 calc R . .
H35B H 0.4406 0.8302 0.3069 0.104 Uiso 1 1 calc R . .
H2 H -0.048(3) 1.252(2) 0.1587(13) 0.046(7) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
K1 O1 2.683(2) . ?
K1 O2 2.770(3) . ?
K1 C3 2.812(2) 3_545 ?
K1 C1 2.905(2) . ?
K1 C32 3.319(6) . ?
K1 C2 3.473(2) 3_545 ?
C1 N1 1.352(3) . ?
C1 N2 1.376(3) . ?
N1 C2 1.412(3) . ?
N1 C4 1.431(3) . ?
C2 C3 1.362(3) . ?
C2 K1 3.473(2) 3 ?
C2 H2 0.95(3) . ?
C3 N2 1.429(3) . ?
C3 K1 2.812(2) 3 ?
N2 C16 1.434(3) . ?
C4 C9 1.397(3) . ?
C4 C5 1.403(3) . ?
C5 C6 1.396(3) . ?
C5 C10 1.526(3) . ?
C6 C7 1.375(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.525(3) . ?
C10 C12 1.523(4) . ?
C10 C11 1.524(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 C14 1.513(4) . ?
C13 C15 1.526(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C16 C17 1.396(3) . ?
C16 C21 1.399(3) . ?
C17 C18 1.397(3) . ?
C17 C22 1.524(3) . ?
C18 C19 1.400(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.526(3) . ?
C22 C23 1.513(5) . ?
C22 C24 1.530(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25 C26 1.500(4) . ?
C25 C27 1.535(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
O1 C28 1.415(4) . ?
O1 C31 1.423(4) . ?
C28 C29 1.489(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.537(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.496(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
O2 C32 1.389(5) . ?
O2 C35 1.441(5) . ?
C32 C33 1.505(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.498(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.493(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 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
O1 K1 O2 98.35(9) . . ?
O1 K1 C3 97.72(7) . 3_545 ?
O2 K1 C3 96.22(8) . 3_545 ?
O1 K1 C1 107.38(6) . . ?
O2 K1 C1 108.19(7) . . ?
C3 K1 C1 141.45(6) 3_545 . ?
O1 K1 C32 74.44(10) . . ?
O2 K1 C32 24.28(11) . . ?
C3 K1 C32 95.13(9) 3_545 . ?
C1 K1 C32 119.28(9) . . ?
O1 K1 C2 119.69(6) . 3_545 ?
O2 K1 C2 92.26(7) . 3_545 ?
C3 K1 C2 21.96(6) 3_545 3_545 ?
C1 K1 C2 124.98(6) . 3_545 ?
C32 K1 C2 100.31(8) . 3_545 ?
O1 K1 C35 110.15(10) . . ?
O2 K1 C35 22.55(9) . . ?
C3 K1 C35 75.78(8) 3_545 . ?
C1 K1 C35 119.78(8) . . ?
C32 K1 C35 38.85(11) . . ?
C2 K1 C35 69.75(8) 3_545 . ?
N1 C1 N2 101.07(16) . . ?
N1 C1 K1 138.72(14) . . ?
N2 C1 K1 119.91(13) . . ?
C1 N1 C2 111.88(17) . . ?
C1 N1 C4 123.66(17) . . ?
C2 N1 C4 124.21(17) . . ?
C3 C2 N1 110.16(19) . . ?
C3 C2 K1 50.58(12) . 3 ?
N1 C2 K1 159.83(15) . 3 ?
C3 C2 H2 134.2(17) . . ?
N1 C2 H2 115.6(17) . . ?
K1 C2 H2 83.8(17) 3 . ?
C2 C3 N2 100.33(18) . . ?
C2 C3 K1 107.46(14) . 3 ?
N2 C3 K1 151.49(16) . 3 ?
C1 N2 C3 116.55(17) . . ?
C1 N2 C16 120.40(17) . . ?
C3 N2 C16 122.95(17) . . ?
C9 C4 C5 122.25(19) . . ?
C9 C4 N1 118.34(18) . . ?
C5 C4 N1 119.41(19) . . ?
C6 C5 C4 117.7(2) . . ?
C6 C5 C10 121.0(2) . . ?
C4 C5 C10 121.24(19) . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.7(2) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 120.5(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 117.9(2) . . ?
C4 C9 C13 121.57(18) . . ?
C8 C9 C13 120.5(2) . . ?
C12 C10 C11 110.0(2) . . ?
C12 C10 C5 113.6(2) . . ?
C11 C10 C5 109.7(3) . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C5 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11D 109.5 . . ?
H11A C11 H11D 141.1 . . ?
H11B C11 H11D 56.3 . . ?
H11C C11 H11D 56.3 . . ?
C10 C11 H11E 109.5 . . ?
H11A C11 H11E 56.3 . . ?
H11B C11 H11E 141.1 . . ?
H11C C11 H11E 56.3 . . ?
H11D C11 H11E 109.5 . . ?
C10 C11 H11F 109.5 . . ?
H11A C11 H11F 56.3 . . ?
H11B C11 H11F 56.3 . . ?
H11C C11 H11F 141.1 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12D 109.5 . . ?
H12A C12 H12D 141.1 . . ?
H12B C12 H12D 56.3 . . ?
H12C C12 H12D 56.3 . . ?
C10 C12 H12E 109.5 . . ?
H12A C12 H12E 56.3 . . ?
H12B C12 H12E 141.1 . . ?
H12C C12 H12E 56.3 . . ?
H12D C12 H12E 109.5 . . ?
C10 C12 H12F 109.5 . . ?
H12A C12 H12F 56.3 . . ?
H12B C12 H12F 56.3 . . ?
H12C C12 H12F 141.1 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C14 C13 C9 112.2(2) . . ?
C14 C13 C15 110.3(3) . . ?
C9 C13 C15 111.0(2) . . ?
C14 C13 H13 107.7 . . ?
C9 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14D 109.5 . . ?
H14A C14 H14D 141.1 . . ?
H14B C14 H14D 56.3 . . ?
H14C C14 H14D 56.3 . . ?
C13 C14 H14E 109.5 . . ?
H14A C14 H14E 56.3 . . ?
H14B C14 H14E 141.1 . . ?
H14C C14 H14E 56.3 . . ?
H14D C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
H14A C14 H14F 56.3 . . ?
H14B C14 H14F 56.3 . . ?
H14C C14 H14F 141.1 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C15 H15D 109.5 . . ?
H15A C15 H15D 141.1 . . ?
H15B C15 H15D 56.3 . . ?
H15C C15 H15D 56.3 . . ?
C13 C15 H15E 109.5 . . ?
H15A C15 H15E 56.3 . . ?
H15B C15 H15E 141.1 . . ?
H15C C15 H15E 56.3 . . ?
H15D C15 H15E 109.5 . . ?
C13 C15 H15F 109.5 . . ?
H15A C15 H15F 56.3 . . ?
H15B C15 H15F 56.3 . . ?
H15C C15 H15F 141.1 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C17 C16 C21 122.19(19) . . ?
C17 C16 N2 118.19(18) . . ?
C21 C16 N2 119.62(18) . . ?
C16 C17 C18 118.2(2) . . ?
C16 C17 C22 121.59(19) . . ?
C18 C17 C22 120.2(2) . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 121.6(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 117.7(2) . . ?
C20 C21 C25 120.9(2) . . ?
C16 C21 C25 121.33(18) . . ?
C23 C22 C17 110.4(3) . . ?
C23 C22 C24 112.3(3) . . ?
C17 C22 C24 110.4(2) . . ?
C23 C22 H22 107.9 . . ?
C17 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
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 . . ?
C22 C23 H23D 109.5 . . ?
H23A C23 H23D 141.1 . . ?
H23B C23 H23D 56.3 . . ?
H23C C23 H23D 56.3 . . ?
C22 C23 H23E 109.5 . . ?
H23A C23 H23E 56.3 . . ?
H23B C23 H23E 141.1 . . ?
H23C C23 H23E 56.3 . . ?
H23D C23 H23E 109.5 . . ?
C22 C23 H23F 109.5 . . ?
H23A C23 H23F 56.3 . . ?
H23B C23 H23F 56.3 . . ?
H23C C23 H23F 141.1 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
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 . . ?
C22 C24 H24D 109.5 . . ?
H24A C24 H24D 141.1 . . ?
H24B C24 H24D 56.3 . . ?
H24C C24 H24D 56.3 . . ?
C22 C24 H24E 109.5 . . ?
H24A C24 H24E 56.3 . . ?
H24B C24 H24E 141.1 . . ?
H24C C24 H24E 56.3 . . ?
H24D C24 H24E 109.5 . . ?
C22 C24 H24F 109.5 . . ?
H24A C24 H24F 56.3 . . ?
H24B C24 H24F 56.3 . . ?
H24C C24 H24F 141.1 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C26 C25 C21 111.9(2) . . ?
C26 C25 C27 110.8(2) . . ?
C21 C25 C27 112.5(2) . . ?
C26 C25 H25 107.1 . . ?
C21 C25 H25 107.1 . . ?
C27 C25 H25 107.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26D 109.5 . . ?
H26A C26 H26D 141.1 . . ?
H26B C26 H26D 56.3 . . ?
H26C C26 H26D 56.3 . . ?
C25 C26 H26E 109.5 . . ?
H26A C26 H26E 56.3 . . ?
H26B C26 H26E 141.1 . . ?
H26C C26 H26E 56.3 . . ?
H26D C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26A C26 H26F 56.3 . . ?
H26B C26 H26F 56.3 . . ?
H26C C26 H26F 141.1 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27D 109.5 . . ?
H27A C27 H27D 141.1 . . ?
H27B C27 H27D 56.3 . . ?
H27C C27 H27D 56.3 . . ?
C25 C27 H27E 109.5 . . ?
H27A C27 H27E 56.3 . . ?
H27B C27 H27E 141.1 . . ?
H27C C27 H27E 56.3 . . ?
H27D C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27A C27 H27F 56.3 . . ?
H27B C27 H27F 56.3 . . ?
H27C C27 H27F 141.1 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C28 O1 C31 107.1(3) . . ?
C28 O1 K1 120.97(18) . . ?
C31 O1 K1 130.1(2) . . ?
O1 C28 C29 104.6(3) . . ?
O1 C28 H28A 110.8 . . ?
C29 C28 H28A 110.8 . . ?
O1 C28 H28B 110.8 . . ?
C29 C28 H28B 110.8 . . ?
H28A C28 H28B 108.9 . . ?
C28 C29 C30 103.0(3) . . ?
C28 C29 H29A 111.2 . . ?
C30 C29 H29A 111.2 . . ?
C28 C29 H29B 111.2 . . ?
C30 C29 H29B 111.2 . . ?
H29A C29 H29B 109.1 . . ?
C31 C30 C29 104.3(3) . . ?
C31 C30 H30A 110.9 . . ?
C29 C30 H30A 110.9 . . ?
C31 C30 H30B 110.9 . . ?
C29 C30 H30B 110.9 . . ?
H30A C30 H30B 108.9 . . ?
O1 C31 C30 107.0(3) . . ?
O1 C31 H31A 110.3 . . ?
C30 C31 H31A 110.3 . . ?
O1 C31 H31B 110.3 . . ?
C30 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
C32 O2 C35 107.9(3) . . ?
C32 O2 K1 100.6(3) . . ?
C35 O2 K1 110.0(2) . . ?
O2 C32 C33 105.3(4) . . ?
O2 C32 K1 55.1(2) . . ?
C33 C32 K1 92.2(3) . . ?
O2 C32 H32A 110.7 . . ?
C33 C32 H32A 110.7 . . ?
K1 C32 H32A 156.3 . . ?
O2 C32 H32B 110.7 . . ?
C33 C32 H32B 110.7 . . ?
K1 C32 H32B 66.1 . . ?
H32A C32 H32B 108.8 . . ?
C34 C33 C32 101.7(4) . . ?
C34 C33 H33A 111.4 . . ?
C32 C33 H33A 111.4 . . ?
C34 C33 H33B 111.4 . . ?
C32 C33 H33B 111.4 . . ?
H33A C33 H33B 109.3 . . ?
C35 C34 C33 104.9(3) . . ?
C35 C34 H34A 110.8 . . ?
C33 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.8 . . ?
O2 C35 C34 106.7(3) . . ?
O2 C35 K1 47.49(19) . . ?
C34 C35 K1 103.4(3) . . ?
O2 C35 H35A 110.4 . . ?
C34 C35 H35A 110.4 . . ?
K1 C35 H35A 67.6 . . ?
O2 C35 H35B 110.4 . . ?
C34 C35 H35B 110.4 . . ?
K1 C35 H35B 144.5 . . ?
H35A C35 H35B 108.6 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.047
_database_code_depnum_ccdc_archive 'CCDC 994655'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p21n

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 [K(2,2,2-crypt)][{C[N(2,6-iPr2C6H3)]2(CH)C}Zn[N(SiMe3)2]2]*THF
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C39 H71 N4 Si4 Zn, K C18 H36 N2 O6, C4 H8 O'
_chemical_formula_sum            'C61 H115 K N6 O7 Si4 Zn'
_chemical_formula_weight         1261.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   19.8505(1)
_cell_length_b                   19.5586(1)
_cell_length_c                   20.5305(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.518(1)
_cell_angle_gamma                90.00
_cell_volume                     7308.82(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17083
_cell_measurement_theta_min      5.097
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2736
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7506
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean .
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            32762
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         5.11
_diffrn_reflns_theta_max         27.48
_reflns_number_total             16634
_reflns_number_gt                13762
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_cell_refinement       
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_reduction        
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0424P)²+3.3496P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16634
_refine_ls_number_parameters     779
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.740606(9) 0.035739(8) 0.941809(9) 0.02266(5) Uani 1 1 d . . .
C1 C 0.69543(8) -0.16137(7) 1.01395(8) 0.0232(3) Uani 1 1 d . . .
N1 N 0.73048(6) -0.12239(6) 1.07247(6) 0.0220(2) Uani 1 1 d . . .
C2 C 0.74445(8) -0.05634(7) 1.05472(8) 0.0234(3) Uani 1 1 d . . .
C3 C 0.71849(8) -0.05024(7) 0.98296(8) 0.0226(3) Uani 1 1 d . . .
N2 N 0.68847(6) -0.11662(6) 0.96026(6) 0.0218(2) Uani 1 1 d . . .
C4 C 0.75141(8) -0.14733(7) 1.14380(8) 0.0251(3) Uani 1 1 d . . .
C5 C 0.69663(9) -0.15756(8) 1.17005(8) 0.0289(3) Uani 1 1 d . . .
C6 C 0.71918(11) -0.18131(9) 1.23966(9) 0.0380(4) Uani 1 1 d . . .
H6 H 0.6835 -0.1888 1.2589 0.046 Uiso 1 1 calc R . .
C7 C 0.79239(11) -0.19414(10) 1.28118(9) 0.0438(4) Uani 1 1 d . . .
H7 H 0.8066 -0.2091 1.3289 0.053 Uiso 1 1 calc R . .
C8 C 0.84482(11) -0.18536(9) 1.25363(9) 0.0407(4) Uani 1 1 d . . .
H8 H 0.8948 -0.1952 1.2823 0.049 Uiso 1 1 calc R . .
C9 C 0.82528(9) -0.16221(8) 1.18405(8) 0.0308(3) Uani 1 1 d . . .
C10 C 0.61633(9) -0.14474(9) 1.12293(9) 0.0341(4) Uani 1 1 d . . .
H10 H 0.6073 -0.1642 1.0751 0.041 Uiso 1 1 calc R . .
C11 C 0.56330(11) -0.18042(11) 1.14927(13) 0.0523(5) Uani 1 1 d . . .
H11A H 0.5767 -0.2288 1.1582 0.079 Uiso 1 1 calc R . .
H11B H 0.5131 -0.1766 1.1131 0.079 Uiso 1 1 calc R . .
H11C H 0.5662 -0.1587 1.1933 0.079 Uiso 1 1 calc R . .
C12 C 0.59880(10) -0.06821(10) 1.11268(11) 0.0430(4) Uani 1 1 d . . .
H12A H 0.6075 -0.0472 1.1587 0.064 Uiso 1 1 calc R . .
H12B H 0.5472 -0.0620 1.0805 0.064 Uiso 1 1 calc R . .
H12C H 0.6305 -0.0465 1.0923 0.064 Uiso 1 1 calc R . .
C13 C 0.88163(9) -0.15909(10) 1.15127(9) 0.0377(4) Uani 1 1 d . . .
H13 H 0.8639 -0.1250 1.1117 0.045 Uiso 1 1 calc R . .
C14 C 0.88579(12) -0.22856(12) 1.11905(11) 0.0535(5) Uani 1 1 d . . .
H14A H 0.9010 -0.2634 1.1564 0.080 Uiso 1 1 calc R . .
H14B H 0.9217 -0.2264 1.0973 0.080 Uiso 1 1 calc R . .
H14C H 0.8374 -0.2404 1.0827 0.080 Uiso 1 1 calc R . .
C15 C 0.95775(10) -0.13652(12) 1.20322(12) 0.0515(5) Uani 1 1 d . . .
H15A H 0.9537 -0.0933 1.2256 0.077 Uiso 1 1 calc R . .
H15B H 0.9897 -0.1301 1.1776 0.077 Uiso 1 1 calc R . .
H15C H 0.9788 -0.1716 1.2399 0.077 Uiso 1 1 calc R . .
C16 C 0.65241(8) -0.14007(7) 0.88793(8) 0.0256(3) Uani 1 1 d . . .
C17 C 0.57684(9) -0.15501(8) 0.86146(8) 0.0310(3) Uani 1 1 d . . .
C18 C 0.54441(11) -0.18220(10) 0.79293(10) 0.0456(5) Uani 1 1 d . . .
H18 H 0.4936 -0.1933 0.7739 0.055 Uiso 1 1 calc R . .
C19 C 0.58429(13) -0.19331(11) 0.75254(10) 0.0542(5) Uani 1 1 d . . .
H19 H 0.5610 -0.2120 0.7062 0.065 Uiso 1 1 calc R . .
C20 C 0.65799(12) -0.17738(10) 0.77909(10) 0.0470(5) Uani 1 1 d . . .
H20 H 0.6849 -0.1847 0.7504 0.056 Uiso 1 1 calc R . .
C21 C 0.69387(10) -0.15061(8) 0.84755(9) 0.0325(3) Uani 1 1 d . . .
C22 C 0.53066(9) -0.14471(8) 0.90445(9) 0.0336(3) Uani 1 1 d . . .
H22 H 0.5586 -0.1141 0.9454 0.040 Uiso 1 1 calc R . .
C23 C 0.51739(10) -0.21266(9) 0.93448(10) 0.0389(4) Uani 1 1 d . . .
H23A H 0.4911 -0.2440 0.8953 0.058 Uiso 1 1 calc R . .
H23B H 0.4879 -0.2046 0.9623 0.058 Uiso 1 1 calc R . .
H23C H 0.5647 -0.2329 0.9650 0.058 Uiso 1 1 calc R . .
C24 C 0.45622(10) -0.11083(11) 0.86162(13) 0.0529(5) Uani 1 1 d . . .
H24A H 0.4639 -0.0693 0.8388 0.079 Uiso 1 1 calc R . .
H24B H 0.4322 -0.0990 0.8935 0.079 Uiso 1 1 calc R . .
H24C H 0.4250 -0.1426 0.8252 0.079 Uiso 1 1 calc R . .
C25 C 0.77608(10) -0.13804(9) 0.87790(9) 0.0365(4) Uani 1 1 d . . .
H25 H 0.7868 -0.1005 0.9137 0.044 Uiso 1 1 calc R . .
C26 C 0.81654(13) -0.20110(13) 0.91671(14) 0.0636(6) Uani 1 1 d . . .
H26A H 0.7982 -0.2143 0.9527 0.095 Uiso 1 1 calc R . .
H26B H 0.8692 -0.1912 0.9398 0.095 Uiso 1 1 calc R . .
H26C H 0.8084 -0.2386 0.8828 0.095 Uiso 1 1 calc R . .
C27 C 0.80426(14) -0.11534(16) 0.82266(14) 0.0703(7) Uani 1 1 d . . .
H27A H 0.7987 -0.1528 0.7892 0.105 Uiso 1 1 calc R . .
H27B H 0.8563 -0.1030 0.8462 0.105 Uiso 1 1 calc R . .
H27C H 0.7760 -0.0756 0.7969 0.105 Uiso 1 1 calc R . .
N3 N 0.80608(7) 0.09350(7) 1.02271(7) 0.0289(3) Uani 1 1 d . . .
Si1 Si 0.76206(3) 0.15313(2) 1.05140(3) 0.03660(11) Uani 1 1 d . . .
C28 C 0.74349(14) 0.12615(11) 1.13058(11) 0.0526(5) Uani 1 1 d . . .
H28A H 0.7160 0.0831 1.1200 0.079 Uiso 1 1 calc R . .
H28B H 0.7146 0.1615 1.1415 0.079 Uiso 1 1 calc R . .
H28C H 0.7902 0.1198 1.1716 0.079 Uiso 1 1 calc R . .
C29 C 0.81237(19) 0.23666(12) 1.07802(15) 0.0758(8) Uani 1 1 d . . .
H29A H 0.8585 0.2295 1.1194 0.114 Uiso 1 1 calc R . .
H29B H 0.7818 0.2695 1.0900 0.114 Uiso 1 1 calc R . .
H29C H 0.8230 0.2545 1.0385 0.114 Uiso 1 1 calc R . .
C30 C 0.66907(14) 0.17286(13) 0.98112(12) 0.0662(7) Uani 1 1 d . . .
H30A H 0.6743 0.1888 0.9381 0.099 Uiso 1 1 calc R . .
H30B H 0.6456 0.2086 0.9983 0.099 Uiso 1 1 calc R . .
H30C H 0.6387 0.1315 0.9702 0.099 Uiso 1 1 calc R . .
Si2 Si 0.89581(3) 0.07129(3) 1.06586(3) 0.03912(12) Uani 1 1 d . . .
C31 C 0.91699(10) -0.01253(10) 1.03392(11) 0.0427(4) Uani 1 1 d . . .
H31A H 0.8890 -0.0490 1.0444 0.064 Uiso 1 1 calc R . .
H31B H 0.9697 -0.0221 1.0581 0.064 Uiso 1 1 calc R . .
H31C H 0.9034 -0.0103 0.9825 0.064 Uiso 1 1 calc R . .
C32 C 0.92450(13) 0.05929(15) 1.16499(11) 0.0652(6) Uani 1 1 d . . .
H32A H 0.9210 0.1031 1.1866 0.098 Uiso 1 1 calc R . .
H32B H 0.9753 0.0428 1.1862 0.098 Uiso 1 1 calc R . .
H32C H 0.8921 0.0258 1.1733 0.098 Uiso 1 1 calc R . .
C33 C 0.96152(13) 0.13658(15) 1.05706(16) 0.0722(7) Uani 1 1 d . . .
H33A H 0.9502 0.1446 1.0066 0.108 Uiso 1 1 calc R . .
H33B H 1.0120 0.1196 1.0806 0.108 Uiso 1 1 calc R . .
H33C H 0.9566 0.1795 1.0794 0.108 Uiso 1 1 calc R . .
N4 N 0.71270(7) 0.07305(7) 0.84655(7) 0.0268(3) Uani 1 1 d . . .
Si3 Si 0.62235(3) 0.06990(2) 0.79076(3) 0.03538(11) Uani 1 1 d . . .
C34 C 0.56541(10) 0.03245(11) 0.83531(13) 0.0522(5) Uani 1 1 d . . .
H34A H 0.5819 -0.0143 0.8506 0.078 Uiso 1 1 calc R . .
H34B H 0.5137 0.0317 0.8020 0.078 Uiso 1 1 calc R . .
H34C H 0.5706 0.0603 0.8768 0.078 Uiso 1 1 calc R . .
C35 C 0.58095(11) 0.15691(11) 0.75899(12) 0.0490(5) Uani 1 1 d . . .
H35A H 0.5859 0.1853 0.8000 0.073 Uiso 1 1 calc R . .
H35B H 0.5288 0.1518 0.7280 0.073 Uiso 1 1 calc R . .
H35C H 0.6067 0.1788 0.7325 0.073 Uiso 1 1 calc R . .
C36 C 0.60436(14) 0.01566(14) 0.71002(13) 0.0666(7) Uani 1 1 d . . .
H36A H 0.6323 0.0336 0.6837 0.100 Uiso 1 1 calc R . .
H36B H 0.5518 0.0166 0.6795 0.100 Uiso 1 1 calc R . .
H36C H 0.6196 -0.0315 0.7247 0.100 Uiso 1 1 calc R . .
Si4 Si 0.77556(2) 0.11944(2) 0.82764(2) 0.02973(10) Uani 1 1 d . . .
C37 C 0.86758(10) 0.07699(11) 0.85873(11) 0.0451(4) Uani 1 1 d . . .
H37A H 0.8884 0.0735 0.9107 0.068 Uiso 1 1 calc R . .
H37B H 0.9004 0.1041 0.8438 0.068 Uiso 1 1 calc R . .
H37C H 0.8621 0.0311 0.8380 0.068 Uiso 1 1 calc R . .
C38 C 0.79099(13) 0.20696(10) 0.86819(12) 0.0505(5) Uani 1 1 d . . .
H38A H 0.7452 0.2333 0.8482 0.076 Uiso 1 1 calc R . .
H38B H 0.8293 0.2303 0.8579 0.076 Uiso 1 1 calc R . .
H38C H 0.8065 0.2030 0.9197 0.076 Uiso 1 1 calc R . .
C39 C 0.74883(12) 0.13342(12) 0.72965(10) 0.0481(5) Uani 1 1 d . . .
H39A H 0.7448 0.0892 0.7060 0.072 Uiso 1 1 calc R . .
H39B H 0.7864 0.1612 0.7225 0.072 Uiso 1 1 calc R . .
H39C H 0.7015 0.1571 0.7095 0.072 Uiso 1 1 calc R . .
K1 K 0.180799(19) 0.011325(17) 0.511907(17) 0.02870(8) Uani 1 1 d . . .
N101 N 0.21092(9) -0.05239(8) 0.65379(8) 0.0394(3) Uani 1 1 d . . .
N102 N 0.14492(8) 0.07799(7) 0.36868(7) 0.0344(3) Uani 1 1 d . . .
O101 O 0.32356(7) 0.01644(7) 0.61852(7) 0.0459(3) Uani 1 1 d . . .
O102 O 0.28520(7) 0.09433(7) 0.49270(7) 0.0440(3) Uani 1 1 d . . .
O103 O 0.16310(7) -0.13103(6) 0.52024(6) 0.0363(3) Uani 1 1 d . . .
O104 O 0.15677(7) -0.06940(6) 0.39267(6) 0.0356(3) Uani 1 1 d . . .
O105 O 0.10174(7) 0.05577(7) 0.59208(6) 0.0400(3) Uani 1 1 d . . .
O106 O 0.05464(7) 0.10285(6) 0.45129(6) 0.0379(3) Uani 1 1 d . . .
C101 C 0.29068(12) -0.05674(11) 0.69447(10) 0.0502(5) Uani 1 1 d . . .
H10A H 0.3100 -0.0959 0.6766 0.060 Uiso 1 1 calc R . .
H10B H 0.3006 -0.0658 0.7449 0.060 Uiso 1 1 calc R . .
C102 C 0.33094(12) 0.00689(12) 0.69009(11) 0.0522(5) Uani 1 1 d . . .
H10C H 0.3104 0.0469 0.7055 0.063 Uiso 1 1 calc R . .
H10D H 0.3835 0.0027 0.7220 0.063 Uiso 1 1 calc R . .
C103 C 0.36457(12) 0.07432(13) 0.61356(13) 0.0611(6) Uani 1 1 d . . .
H10E H 0.4167 0.0690 0.6465 0.073 Uiso 1 1 calc R . .
H10F H 0.3451 0.1161 0.6271 0.073 Uiso 1 1 calc R . .
C104 C 0.35909(11) 0.08080(14) 0.53950(14) 0.0641(6) Uani 1 1 d . . .
H10G H 0.3912 0.1185 0.5367 0.077 Uiso 1 1 calc R . .
H10H H 0.3759 0.0379 0.5252 0.077 Uiso 1 1 calc R . .
C105 C 0.27830(12) 0.10700(11) 0.42199(11) 0.0499(5) Uani 1 1 d . . .
H10I H 0.2892 0.0647 0.4015 0.060 Uiso 1 1 calc R . .
H10J H 0.3138 0.1427 0.4222 0.060 Uiso 1 1 calc R . .
C106 C 0.20131(12) 0.13028(10) 0.37793(10) 0.0451(4) Uani 1 1 d . . .
H10K H 0.1904 0.1710 0.4006 0.054 Uiso 1 1 calc R . .
H10L H 0.1984 0.1442 0.3305 0.054 Uiso 1 1 calc R . .
C107 C 0.17751(13) -0.12110(10) 0.64128(10) 0.0506(5) Uani 1 1 d . . .
H10M H 0.1235 -0.1163 0.6242 0.061 Uiso 1 1 calc R . .
H10N H 0.1950 -0.1462 0.6869 0.061 Uiso 1 1 calc R . .
C108 C 0.19492(14) -0.16272(10) 0.58820(11) 0.0517(5) Uani 1 1 d . . .
H10O H 0.2488 -0.1660 0.6034 0.062 Uiso 1 1 calc R . .
H10P H 0.1751 -0.2096 0.5856 0.062 Uiso 1 1 calc R . .
C109 C 0.18684(11) -0.16454(8) 0.47094(10) 0.0395(4) Uani 1 1 d . . .
H10Q H 0.1816 -0.2147 0.4737 0.047 Uiso 1 1 calc R . .
H10R H 0.2392 -0.1541 0.4828 0.047 Uiso 1 1 calc R . .
C110 C 0.14105(11) -0.14009(8) 0.39775(10) 0.0378(4) Uani 1 1 d . . .
H11D H 0.1523 -0.1670 0.3625 0.045 Uiso 1 1 calc R . .
H11E H 0.0883 -0.1460 0.3877 0.045 Uiso 1 1 calc R . .
C111 C 0.11252(11) -0.04116(9) 0.32534(9) 0.0375(4) Uani 1 1 d . . .
H11F H 0.0619 -0.0336 0.3219 0.045 Uiso 1 1 calc R . .
H11G H 0.1103 -0.0730 0.2870 0.045 Uiso 1 1 calc R . .
C112 C 0.14615(11) 0.02582(9) 0.31754(9) 0.0396(4) Uani 1 1 d . . .
H11H H 0.1977 0.0178 0.3240 0.048 Uiso 1 1 calc R . .
H11I H 0.1191 0.0434 0.2688 0.048 Uiso 1 1 calc R . .
C113 C 0.17804(12) -0.00949(11) 0.69247(10) 0.0476(5) Uani 1 1 d . . .
H11J H 0.2095 0.0312 0.7112 0.057 Uiso 1 1 calc R . .
H11K H 0.1777 -0.0357 0.7336 0.057 Uiso 1 1 calc R . .
C114 C 0.10122(12) 0.01385(12) 0.64844(11) 0.0497(5) Uani 1 1 d . . .
H11L H 0.0691 -0.0263 0.6288 0.060 Uiso 1 1 calc R . .
H11M H 0.0817 0.0400 0.6784 0.060 Uiso 1 1 calc R . .
C115 C 0.03294(11) 0.08867(11) 0.55612(11) 0.0479(5) Uani 1 1 d . . .
H11N H 0.0182 0.1127 0.5908 0.057 Uiso 1 1 calc R . .
H11O H -0.0052 0.0543 0.5310 0.057 Uiso 1 1 calc R . .
C116 C 0.03936(11) 0.13829(10) 0.50448(10) 0.0461(5) Uani 1 1 d . . .
H11P H -0.0071 0.1642 0.4821 0.055 Uiso 1 1 calc R . .
H11Q H 0.0794 0.1712 0.5293 0.055 Uiso 1 1 calc R . .
C117 C 0.05679(12) 0.14890(9) 0.39851(11) 0.0467(5) Uani 1 1 d . . .
H11R H 0.0958 0.1834 0.4206 0.056 Uiso 1 1 calc R . .
H11S H 0.0092 0.1731 0.3764 0.056 Uiso 1 1 calc R . .
C118 C 0.07198(11) 0.10969(9) 0.34276(9) 0.0424(4) Uani 1 1 d . . .
H11T H 0.0343 0.0735 0.3234 0.051 Uiso 1 1 calc R . .
H11U H 0.0670 0.1411 0.3033 0.051 Uiso 1 1 calc R . .
O1S O 0.5300(4) 0.8550(5) 0.5674(3) 0.172(4) Uani 0.556(6) 1 d PD A 1
C1S C 0.5153(5) 0.8131(6) 0.5118(4) 0.163(5) Uani 0.556(6) 1 d PD A 1
H1S1 H 0.5018 0.7673 0.5233 0.196 Uiso 0.556(6) 1 calc PR A 1
H1S2 H 0.5593 0.8083 0.5008 0.196 Uiso 0.556(6) 1 calc PR A 1
C2S C 0.4578(3) 0.8399(5) 0.4538(3) 0.100(2) Uani 0.556(6) 1 d PD A 1
H2S1 H 0.4763 0.8709 0.4265 0.120 Uiso 0.556(6) 1 calc PR A 1
H2S2 H 0.4287 0.8030 0.4220 0.120 Uiso 0.556(6) 1 calc PR A 1
C3S C 0.4164(7) 0.8750(6) 0.4820(6) 0.187(6) Uani 0.556(6) 1 d PD A 1
H3S1 H 0.3830 0.8442 0.4934 0.224 Uiso 0.556(6) 1 calc PR A 1
H3S2 H 0.3874 0.9116 0.4497 0.224 Uiso 0.556(6) 1 calc PR A 1
C4S C 0.4750(9) 0.9038(9) 0.5479(7) 0.229(7) Uani 0.556(6) 1 d PD A 1
H4S1 H 0.4930 0.9482 0.5380 0.274 Uiso 0.556(6) 1 calc PR A 1
H4S2 H 0.4565 0.9103 0.5856 0.274 Uiso 0.556(6) 1 calc PR A 1
O1T O 0.3751(4) 0.9004(4) 0.5293(3) 0.134(3) Uani 0.444(6) 1 d PD A 2
C1T C 0.4442(4) 0.9008(4) 0.5796(4) 0.075(2) Uani 0.444(6) 1 d PD A 2
H1T1 H 0.4548 0.9460 0.6032 0.090 Uiso 0.444(6) 1 calc PR A 2
H1T2 H 0.4488 0.8658 0.6160 0.090 Uiso 0.444(6) 1 calc PR A 2
C2T C 0.4920(8) 0.8881(9) 0.5519(7) 0.187(6) Uani 0.444(6) 1 d PD A 2
H2T1 H 0.5092 0.8402 0.5622 0.224 Uiso 0.444(6) 1 calc PR A 2
H2T2 H 0.5350 0.9186 0.5736 0.224 Uiso 0.444(6) 1 calc PR A 2
C3T C 0.4600(9) 0.8984(13) 0.4785(7) 0.229(7) Uani 0.444(6) 1 d PD A 2
H3T1 H 0.4743 0.8621 0.4530 0.274 Uiso 0.444(6) 1 calc PR A 2
H3T2 H 0.4736 0.9435 0.4655 0.274 Uiso 0.444(6) 1 calc PR A 2
C4T C 0.3804(5) 0.8951(5) 0.4634(4) 0.088(2) Uani 0.444(6) 1 d PD A 2
H4T1 H 0.3537 0.9332 0.4319 0.106 Uiso 0.444(6) 1 calc PR A 2
H4T2 H 0.3591 0.8514 0.4400 0.106 Uiso 0.444(6) 1 calc PR A 2
H2 H 0.7701(9) -0.0237(9) 1.0901(9) 0.026(4) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N4 1.9493(12) . ?
Zn1 N3 2.0004(13) . ?
Zn1 C3 2.0077(14) . ?
C1 N1 1.3571(18) . ?
C1 N2 1.3707(18) . ?
N1 C2 1.3997(18) . ?
N1 C4 1.4387(18) . ?
C2 C3 1.358(2) . ?
C2 H2 0.949(18) . ?
C3 N2 1.4269(18) . ?
N2 C16 1.4420(18) . ?
C4 C9 1.397(2) . ?
C4 C5 1.407(2) . ?
C5 C6 1.396(2) . ?
C5 C10 1.520(2) . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(2) . ?
C8 H8 0.9500 . ?
C9 C13 1.519(2) . ?
C10 C11 1.530(2) . ?
C10 C12 1.532(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.526(3) . ?
C13 C14 1.528(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.397(2) . ?
C16 C17 1.407(2) . ?
C17 C18 1.398(2) . ?
C17 C22 1.518(2) . ?
C18 C19 1.373(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(2) . ?
C20 H20 0.9500 . ?
C21 C25 1.517(2) . ?
C22 C23 1.531(2) . ?
C22 C24 1.536(2) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.513(3) . ?
C25 C27 1.517(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N3 Si1 1.6975(14) . ?
N3 Si2 1.6990(14) . ?
Si1 C30 1.874(2) . ?
Si1 C29 1.879(2) . ?
Si1 C28 1.880(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Si2 C31 1.875(2) . ?
Si2 C33 1.885(2) . ?
Si2 C32 1.896(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N4 Si3 1.7010(13) . ?
N4 Si4 1.7080(13) . ?
Si3 C34 1.864(2) . ?
Si3 C36 1.878(2) . ?
Si3 C35 1.8892(19) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Si4 C37 1.8717(19) . ?
Si4 C38 1.874(2) . ?
Si4 C39 1.8847(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
K1 O102 2.7817(13) . ?
K1 O104 2.7895(12) . ?
K1 O101 2.8073(13) . ?
K1 O103 2.8202(12) . ?
K1 O105 2.8266(12) . ?
K1 O106 2.9220(12) . ?
K1 N101 3.0010(15) . ?
K1 N102 3.0302(14) . ?
N101 C101 1.468(3) . ?
N101 C113 1.474(2) . ?
N101 C107 1.475(2) . ?
N102 C118 1.466(2) . ?
N102 C112 1.471(2) . ?
N102 C106 1.472(2) . ?
O101 C103 1.422(3) . ?
O101 C102 1.429(2) . ?
O102 C104 1.421(2) . ?
O102 C105 1.424(2) . ?
O103 C108 1.423(2) . ?
O103 C109 1.434(2) . ?
O104 C111 1.421(2) . ?
O104 C110 1.4304(19) . ?
O105 C115 1.421(2) . ?
O105 C114 1.422(2) . ?
O106 C117 1.423(2) . ?
O106 C116 1.424(2) . ?
C101 C102 1.501(3) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.486(3) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.503(3) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.507(3) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 C110 1.491(3) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C111 C112 1.508(2) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C112 H11I 0.9900 . ?
C113 C114 1.500(3) . ?
C113 H11J 0.9900 . ?
C113 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C114 H11M 0.9900 . ?
C115 C116 1.480(3) . ?
C115 H11N 0.9900 . ?
C115 H11O 0.9900 . ?
C116 H11P 0.9900 . ?
C116 H11Q 0.9900 . ?
C117 C118 1.505(3) . ?
C117 H11R 0.9900 . ?
C117 H11S 0.9900 . ?
C118 H11T 0.9900 . ?
C118 H11U 0.9900 . ?
O1S C1S 1.340(9) . ?
O1S C4S 1.383(11) . ?
C1S C2S 1.382(9) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.364(13) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.498(12) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
O1T C1T 1.348(8) . ?
O1T C4T 1.401(8) . ?
C1T C2T 1.308(17) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
C2T C3T 1.398(16) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.485(16) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9900 . ?
C4T H4T2 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
N4 Zn1 N3 116.87(5) . . ?
N4 Zn1 C3 135.52(6) . . ?
N3 Zn1 C3 107.60(6) . . ?
N1 C1 N2 101.81(12) . . ?
C1 N1 C2 111.90(12) . . ?
C1 N1 C4 123.26(12) . . ?
C2 N1 C4 124.83(12) . . ?
C3 C2 N1 109.55(13) . . ?
C3 C2 H2 128.9(11) . . ?
N1 C2 H2 121.5(11) . . ?
C2 C3 N2 101.69(12) . . ?
C2 C3 Zn1 118.55(11) . . ?
N2 C3 Zn1 139.25(10) . . ?
C1 N2 C3 115.05(12) . . ?
C1 N2 C16 118.31(12) . . ?
C3 N2 C16 126.64(12) . . ?
C9 C4 C5 122.21(14) . . ?
C9 C4 N1 118.77(13) . . ?
C5 C4 N1 119.00(13) . . ?
C6 C5 C4 117.28(15) . . ?
C6 C5 C10 122.23(15) . . ?
C4 C5 C10 120.48(14) . . ?
C7 C6 C5 121.35(16) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C6 120.26(16) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 120.82(17) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 118.01(15) . . ?
C4 C9 C13 120.95(14) . . ?
C8 C9 C13 120.84(15) . . ?
C5 C10 C11 113.24(15) . . ?
C5 C10 C12 111.82(14) . . ?
C11 C10 C12 110.10(15) . . ?
C5 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
C12 C10 H10 107.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 113.61(16) . . ?
C9 C13 C14 109.42(15) . . ?
C15 C13 C14 110.51(16) . . ?
C9 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 121.99(14) . . ?
C21 C16 N2 119.35(14) . . ?
C17 C16 N2 118.58(13) . . ?
C18 C17 C16 117.36(16) . . ?
C18 C17 C22 119.55(15) . . ?
C16 C17 C22 123.07(14) . . ?
C19 C18 C17 121.54(18) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 120.17(17) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 121.09(18) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 117.84(16) . . ?
C16 C21 C25 121.63(14) . . ?
C20 C21 C25 120.41(16) . . ?
C17 C22 C23 111.07(14) . . ?
C17 C22 C24 112.99(16) . . ?
C23 C22 C24 108.92(14) . . ?
C17 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
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 . . ?
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 . . ?
C26 C25 C21 110.00(16) . . ?
C26 C25 C27 110.82(18) . . ?
C21 C25 C27 113.43(17) . . ?
C26 C25 H25 107.4 . . ?
C21 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 N3 Si2 124.92(8) . . ?
Si1 N3 Zn1 114.98(7) . . ?
Si2 N3 Zn1 119.16(7) . . ?
N3 Si1 C30 111.07(9) . . ?
N3 Si1 C29 114.26(11) . . ?
C30 Si1 C29 106.91(14) . . ?
N3 Si1 C28 114.38(8) . . ?
C30 Si1 C28 104.52(12) . . ?
C29 Si1 C28 104.92(11) . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 Si2 C31 112.09(8) . . ?
N3 Si2 C33 113.47(11) . . ?
C31 Si2 C33 107.36(11) . . ?
N3 Si2 C32 113.25(9) . . ?
C31 Si2 C32 104.71(11) . . ?
C33 Si2 C32 105.30(13) . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 N4 Si4 122.40(7) . . ?
Si3 N4 Zn1 117.59(7) . . ?
Si4 N4 Zn1 119.08(7) . . ?
N4 Si3 C34 111.51(8) . . ?
N4 Si3 C36 113.13(10) . . ?
C34 Si3 C36 105.79(12) . . ?
N4 Si3 C35 113.35(8) . . ?
C34 Si3 C35 104.94(9) . . ?
C36 Si3 C35 107.50(11) . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 Si4 C37 112.89(8) . . ?
N4 Si4 C38 112.88(8) . . ?
C37 Si4 C38 106.82(10) . . ?
N4 Si4 C39 113.56(8) . . ?
C37 Si4 C39 104.43(9) . . ?
C38 Si4 C39 105.55(10) . . ?
Si4 C37 H37A 109.5 . . ?
Si4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si4 C38 H38A 109.5 . . ?
Si4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si4 C39 H39A 109.5 . . ?
Si4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O102 K1 O104 94.71(4) . . ?
O102 K1 O101 60.82(4) . . ?
O104 K1 O101 118.06(4) . . ?
O102 K1 O103 134.64(4) . . ?
O104 K1 O103 60.83(3) . . ?
O101 K1 O103 95.70(4) . . ?
O102 K1 O105 121.42(4) . . ?
O104 K1 O105 138.15(4) . . ?
O101 K1 O105 99.05(4) . . ?
O103 K1 O105 99.02(4) . . ?
O102 K1 O106 98.19(4) . . ?
O104 K1 O106 98.95(4) . . ?
O101 K1 O106 137.49(4) . . ?
O103 K1 O106 121.63(4) . . ?
O105 K1 O106 58.59(4) . . ?
O102 K1 N101 120.59(4) . . ?
O104 K1 N101 120.99(4) . . ?
O101 K1 N101 60.65(4) . . ?
O103 K1 N101 60.82(4) . . ?
O105 K1 N101 60.28(4) . . ?
O106 K1 N101 118.21(4) . . ?
O102 K1 N102 60.74(4) . . ?
O104 K1 N102 60.02(4) . . ?
O101 K1 N102 120.97(4) . . ?
O103 K1 N102 119.80(4) . . ?
O105 K1 N102 117.56(4) . . ?
O106 K1 N102 59.57(4) . . ?
N101 K1 N102 177.77(4) . . ?
C101 N101 C113 109.58(15) . . ?
C101 N101 C107 110.73(16) . . ?
C113 N101 C107 110.33(16) . . ?
C101 N101 K1 109.15(11) . . ?
C113 N101 K1 109.08(10) . . ?
C107 N101 K1 107.92(10) . . ?
C118 N102 C112 109.24(14) . . ?
C118 N102 C106 110.06(15) . . ?
C112 N102 C106 110.22(14) . . ?
C118 N102 K1 110.49(10) . . ?
C112 N102 K1 109.25(10) . . ?
C106 N102 K1 107.56(10) . . ?
C103 O101 C102 110.54(16) . . ?
C103 O101 K1 113.66(11) . . ?
C102 O101 K1 117.02(11) . . ?
C104 O102 C105 112.02(16) . . ?
C104 O102 K1 114.96(12) . . ?
C105 O102 K1 118.16(11) . . ?
C108 O103 C109 110.52(14) . . ?
C108 O103 K1 118.16(10) . . ?
C109 O103 K1 108.93(9) . . ?
C111 O104 C110 112.25(13) . . ?
C111 O104 K1 117.17(9) . . ?
C110 O104 K1 116.68(9) . . ?
C115 O105 C114 111.50(15) . . ?
C115 O105 K1 118.59(10) . . ?
C114 O105 K1 118.86(11) . . ?
C117 O106 C116 110.87(14) . . ?
C117 O106 K1 115.54(11) . . ?
C116 O106 K1 112.34(10) . . ?
N101 C101 C102 113.39(16) . . ?
N101 C101 H10A 108.9 . . ?
C102 C101 H10A 108.9 . . ?
N101 C101 H10B 108.9 . . ?
C102 C101 H10B 108.9 . . ?
H10A C101 H10B 107.7 . . ?
O101 C102 C101 109.34(17) . . ?
O101 C102 H10C 109.8 . . ?
C101 C102 H10C 109.8 . . ?
O101 C102 H10D 109.8 . . ?
C101 C102 H10D 109.8 . . ?
H10C C102 H10D 108.3 . . ?
O101 C103 C104 109.34(19) . . ?
O101 C103 H10E 109.8 . . ?
C104 C103 H10E 109.8 . . ?
O101 C103 H10F 109.8 . . ?
C104 C103 H10F 109.8 . . ?
H10E C103 H10F 108.3 . . ?
O102 C104 C103 110.00(18) . . ?
O102 C104 H10G 109.7 . . ?
C103 C104 H10G 109.7 . . ?
O102 C104 H10H 109.7 . . ?
C103 C104 H10H 109.7 . . ?
H10G C104 H10H 108.2 . . ?
O102 C105 C106 109.11(16) . . ?
O102 C105 H10I 109.9 . . ?
C106 C105 H10I 109.9 . . ?
O102 C105 H10J 109.9 . . ?
C106 C105 H10J 109.9 . . ?
H10I C105 H10J 108.3 . . ?
N102 C106 C105 113.93(15) . . ?
N102 C106 H10K 108.8 . . ?
C105 C106 H10K 108.8 . . ?
N102 C106 H10L 108.8 . . ?
C105 C106 H10L 108.8 . . ?
H10K C106 H10L 107.7 . . ?
N101 C107 C108 113.66(17) . . ?
N101 C107 H10M 108.8 . . ?
C108 C107 H10M 108.8 . . ?
N101 C107 H10N 108.8 . . ?
C108 C107 H10N 108.8 . . ?
H10M C107 H10N 107.7 . . ?
O103 C108 C107 109.49(16) . . ?
O103 C108 H10O 109.8 . . ?
C107 C108 H10O 109.8 . . ?
O103 C108 H10P 109.8 . . ?
C107 C108 H10P 109.8 . . ?
H10O C108 H10P 108.2 . . ?
O103 C109 C110 108.96(14) . . ?
O103 C109 H10Q 109.9 . . ?
C110 C109 H10Q 109.9 . . ?
O103 C109 H10R 109.9 . . ?
C110 C109 H10R 109.9 . . ?
H10Q C109 H10R 108.3 . . ?
O104 C110 C109 108.69(14) . . ?
O104 C110 H11D 110.0 . . ?
C109 C110 H11D 110.0 . . ?
O104 C110 H11E 110.0 . . ?
C109 C110 H11E 110.0 . . ?
H11D C110 H11E 108.3 . . ?
O104 C111 C112 108.24(14) . . ?
O104 C111 H11F 110.0 . . ?
C112 C111 H11F 110.0 . . ?
O104 C111 H11G 110.0 . . ?
C112 C111 H11G 110.0 . . ?
H11F C111 H11G 108.4 . . ?
N102 C112 C111 113.12(14) . . ?
N102 C112 H11H 109.0 . . ?
C111 C112 H11H 109.0 . . ?
N102 C112 H11I 109.0 . . ?
C111 C112 H11I 109.0 . . ?
H11H C112 H11I 107.8 . . ?
N101 C113 C114 114.25(16) . . ?
N101 C113 H11J 108.7 . . ?
C114 C113 H11J 108.7 . . ?
N101 C113 H11K 108.7 . . ?
C114 C113 H11K 108.7 . . ?
H11J C113 H11K 107.6 . . ?
O105 C114 C113 109.29(16) . . ?
O105 C114 H11L 109.8 . . ?
C113 C114 H11L 109.8 . . ?
O105 C114 H11M 109.8 . . ?
C113 C114 H11M 109.8 . . ?
H11L C114 H11M 108.3 . . ?
O105 C115 C116 109.24(16) . . ?
O105 C115 H11N 109.8 . . ?
C116 C115 H11N 109.8 . . ?
O105 C115 H11O 109.8 . . ?
C116 C115 H11O 109.8 . . ?
H11N C115 H11O 108.3 . . ?
O106 C116 C115 109.61(15) . . ?
O106 C116 H11P 109.7 . . ?
C115 C116 H11P 109.7 . . ?
O106 C116 H11Q 109.7 . . ?
C115 C116 H11Q 109.7 . . ?
H11P C116 H11Q 108.2 . . ?
O106 C117 C118 109.44(14) . . ?
O106 C117 H11R 109.8 . . ?
C118 C117 H11R 109.8 . . ?
O106 C117 H11S 109.8 . . ?
C118 C117 H11S 109.8 . . ?
H11R C117 H11S 108.2 . . ?
N102 C118 C117 114.09(15) . . ?
N102 C118 H11T 108.7 . . ?
C117 C118 H11T 108.7 . . ?
N102 C118 H11U 108.7 . . ?
C117 C118 H11U 108.7 . . ?
H11T C118 H11U 107.6 . . ?
C1S O1S C4S 107.2(7) . . ?
O1S C1S C2S 109.1(8) . . ?
O1S C1S H1S1 109.9 . . ?
C2S C1S H1S1 109.9 . . ?
O1S C1S H1S2 109.9 . . ?
C2S C1S H1S2 109.9 . . ?
H1S1 C1S H1S2 108.3 . . ?
C3S C2S C1S 104.7(7) . . ?
C3S C2S H2S1 110.8 . . ?
C1S C2S H2S1 110.8 . . ?
C3S C2S H2S2 110.8 . . ?
C1S C2S H2S2 110.8 . . ?
H2S1 C2S H2S2 108.9 . . ?
C2S C3S C4S 101.0(9) . . ?
C2S C3S H3S1 111.6 . . ?
C4S C3S H3S1 111.6 . . ?
C2S C3S H3S2 111.6 . . ?
C4S C3S H3S2 111.6 . . ?
H3S1 C3S H3S2 109.4 . . ?
O1S C4S C3S 104.0(9) . . ?
O1S C4S H4S1 111.0 . . ?
C3S C4S H4S1 111.0 . . ?
O1S C4S H4S2 111.0 . . ?
C3S C4S H4S2 111.0 . . ?
H4S1 C4S H4S2 109.0 . . ?
C1T O1T C4T 107.1(7) . . ?
C2T C1T O1T 111.1(9) . . ?
C2T C1T H1T1 109.4 . . ?
O1T C1T H1T1 109.4 . . ?
C2T C1T H1T2 109.4 . . ?
O1T C1T H1T2 109.4 . . ?
H1T1 C1T H1T2 108.0 . . ?
C1T C2T C3T 110.1(11) . . ?
C1T C2T H2T1 109.6 . . ?
C3T C2T H2T1 109.6 . . ?
C1T C2T H2T2 109.6 . . ?
C3T C2T H2T2 109.6 . . ?
H2T1 C2T H2T2 108.1 . . ?
C2T C3T C4T 101.9(12) . . ?
C2T C3T H3T1 111.4 . . ?
C4T C3T H3T1 111.4 . . ?
C2T C3T H3T2 111.4 . . ?
C4T C3T H3T2 111.4 . . ?
H3T1 C3T H3T2 109.3 . . ?
O1T C4T C3T 106.2(7) . . ?
O1T C4T H4T1 110.5 . . ?
C3T C4T H4T1 110.5 . . ?
O1T C4T H4T2 110.5 . . ?
C3T C4T H4T2 110.5 . . ?
H4T1 C4T H4T2 108.7 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.045
_database_code_depnum_ccdc_archive 'CCDC 994656'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p21c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 [K(18-crown-6)(THF)2][{C[N(2,6-iPr2C6H3)]2(CH)C}Sn[N(SiMe3)2]2]*0.5THF
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C39 H71 N4 Si4 Sn, C20 H40 K O8, 0.5(C4 H8 O)'
_chemical_formula_sum            'C61 H115 K N4 O8.50 Si4 Sn'
_chemical_formula_weight         1310.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   10.59710(10)
_cell_length_b                   34.5475(2)
_cell_length_c                   20.93380(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.3650(10)
_cell_angle_gamma                90.00
_cell_volume                     7424.32(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    103349
_cell_measurement_theta_min      5.097
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2808
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7834
_exptl_absorpt_correction_T_max  0.9043
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean .
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            32574
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         5.11
_diffrn_reflns_theta_max         27.47
_reflns_number_total             16832
_reflns_number_gt                12567
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_cell_refinement       
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_reduction        
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0631P)²+6.0018P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16832
_refine_ls_number_parameters     860
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.459222(18) 0.107342(5) 0.248309(9) 0.02457(7) Uani 1 1 d . . .
C1 C 0.2441(3) 0.14008(8) 0.04337(14) 0.0257(6) Uani 1 1 d . . .
N1 N 0.2455(2) 0.17568(6) 0.07152(11) 0.0224(5) Uani 1 1 d . . .
C2 C 0.2978(3) 0.17495(8) 0.13957(13) 0.0243(5) Uani 1 1 d . . .
H2 H 0.3068 0.1967 0.1681 0.029 Uiso 1 1 calc R . .
C3 C 0.3340(3) 0.13800(7) 0.15840(13) 0.0233(5) Uani 1 1 d . . .
N2 N 0.2973(2) 0.11783(6) 0.09736(10) 0.0212(4) Uani 1 1 d . . .
C4 C 0.1961(3) 0.20918(8) 0.03246(13) 0.0246(5) Uani 1 1 d . . .
C5 C 0.2805(3) 0.23152(8) 0.00592(14) 0.0277(6) Uani 1 1 d . . .
C6 C 0.2279(3) 0.26238(9) -0.03492(15) 0.0340(7) Uani 1 1 d . . .
H6 H 0.2832 0.2780 -0.0536 0.041 Uiso 1 1 calc R . .
C7 C 0.0961(3) 0.27057(9) -0.04859(16) 0.0396(7) Uani 1 1 d . . .
H7 H 0.0612 0.2914 -0.0771 0.047 Uiso 1 1 calc R . .
C8 C 0.0159(3) 0.24861(9) -0.02094(18) 0.0411(8) Uani 1 1 d . . .
H8 H -0.0741 0.2549 -0.0298 0.049 Uiso 1 1 calc R . .
C9 C 0.0631(3) 0.21720(9) 0.01986(15) 0.0325(6) Uani 1 1 d . . .
C10 C 0.4262(3) 0.22374(9) 0.02093(16) 0.0363(7) Uani 1 1 d . . .
H10 H 0.4442 0.1997 0.0483 0.044 Uiso 1 1 calc R . .
C11 C 0.5026(4) 0.25685(12) 0.0613(2) 0.0600(11) Uani 1 1 d . . .
H11A H 0.5961 0.2512 0.0706 0.090 Uiso 0.50 1 calc PR . .
H11B H 0.4766 0.2595 0.1028 0.090 Uiso 0.50 1 calc PR . .
H11C H 0.4841 0.2810 0.0362 0.090 Uiso 0.50 1 calc PR . .
H11D H 0.4418 0.2766 0.0691 0.090 Uiso 0.50 1 calc PR . .
H11E H 0.5612 0.2683 0.0369 0.090 Uiso 0.50 1 calc PR . .
H11F H 0.5537 0.2468 0.1036 0.090 Uiso 0.50 1 calc PR . .
C12 C 0.4706(4) 0.21665(13) -0.0422(2) 0.0614(11) Uani 1 1 d . . .
H12A H 0.5645 0.2116 -0.0310 0.092 Uiso 0.50 1 calc PR . .
H12B H 0.4517 0.2396 -0.0706 0.092 Uiso 0.50 1 calc PR . .
H12C H 0.4241 0.1943 -0.0656 0.092 Uiso 0.50 1 calc PR . .
H12D H 0.3957 0.2187 -0.0805 0.092 Uiso 0.50 1 calc PR . .
H12E H 0.5085 0.1907 -0.0409 0.092 Uiso 0.50 1 calc PR . .
H12F H 0.5362 0.2360 -0.0458 0.092 Uiso 0.50 1 calc PR . .
C13 C -0.0295(3) 0.19253(10) 0.04718(19) 0.0454(9) Uani 1 1 d . . .
H13 H 0.0220 0.1711 0.0735 0.054 Uiso 1 1 calc R . .
C14 C -0.0927(5) 0.21564(16) 0.0926(3) 0.0903(17) Uani 1 1 d . . .
H14A H -0.1512 0.1988 0.1097 0.135 Uiso 0.50 1 calc PR . .
H14B H -0.1426 0.2371 0.0680 0.135 Uiso 0.50 1 calc PR . .
H14C H -0.0251 0.2259 0.1294 0.135 Uiso 0.50 1 calc PR . .
H14D H -0.0614 0.2424 0.0950 0.135 Uiso 0.50 1 calc PR . .
H14E H -0.0700 0.2041 0.1367 0.135 Uiso 0.50 1 calc PR . .
H14F H -0.1875 0.2153 0.0753 0.135 Uiso 0.50 1 calc PR . .
C15 C -0.1327(4) 0.17432(15) -0.0094(3) 0.0800(15) Uani 1 1 d . . .
H15A H -0.1916 0.1582 0.0087 0.120 Uiso 0.50 1 calc PR . .
H15B H -0.0898 0.1582 -0.0364 0.120 Uiso 0.50 1 calc PR . .
H15C H -0.1826 0.1948 -0.0368 0.120 Uiso 0.50 1 calc PR . .
H15D H -0.1177 0.1826 -0.0517 0.120 Uiso 0.50 1 calc PR . .
H15E H -0.2195 0.1826 -0.0066 0.120 Uiso 0.50 1 calc PR . .
H15F H -0.1267 0.1461 -0.0062 0.120 Uiso 0.50 1 calc PR . .
C16 C 0.3214(3) 0.07731(8) 0.08716(13) 0.0246(5) Uani 1 1 d . . .
C17 C 0.4427(3) 0.06717(8) 0.07681(14) 0.0294(6) Uani 1 1 d . . .
C18 C 0.4640(3) 0.02815(9) 0.06470(17) 0.0377(7) Uani 1 1 d . . .
H18 H 0.5456 0.0203 0.0580 0.045 Uiso 1 1 calc R . .
C19 C 0.3675(4) 0.00104(9) 0.06246(18) 0.0423(8) Uani 1 1 d . . .
H19 H 0.3834 -0.0253 0.0542 0.051 Uiso 1 1 calc R . .
C20 C 0.2493(3) 0.01167(9) 0.07203(16) 0.0393(7) Uani 1 1 d . . .
H20 H 0.1841 -0.0075 0.0701 0.047 Uiso 1 1 calc R . .
C21 C 0.2225(3) 0.05018(8) 0.08457(15) 0.0305(6) Uani 1 1 d . . .
C22 C 0.5456(3) 0.09753(9) 0.07485(17) 0.0350(7) Uani 1 1 d . . .
H22 H 0.5280 0.1204 0.1005 0.042 Uiso 1 1 calc R . .
C23 C 0.6837(3) 0.08389(11) 0.10616(19) 0.0463(8) Uani 1 1 d . . .
H23A H 0.7454 0.1046 0.1036 0.069 Uiso 0.50 1 calc PR . .
H23B H 0.7032 0.0610 0.0826 0.069 Uiso 0.50 1 calc PR . .
H23C H 0.6913 0.0772 0.1525 0.069 Uiso 0.50 1 calc PR . .
H23D H 0.6813 0.0573 0.1222 0.069 Uiso 0.50 1 calc PR . .
H23E H 0.7234 0.1009 0.1432 0.069 Uiso 0.50 1 calc PR . .
H23F H 0.7353 0.0847 0.0733 0.069 Uiso 0.50 1 calc PR . .
C24 C 0.5323(4) 0.11079(10) 0.00401(19) 0.0467(8) Uani 1 1 d . . .
H24A H 0.5986 0.1304 0.0031 0.070 Uiso 0.50 1 calc PR . .
H24B H 0.4455 0.1219 -0.0135 0.070 Uiso 0.50 1 calc PR . .
H24C H 0.5442 0.0886 -0.0231 0.070 Uiso 0.50 1 calc PR . .
H24D H 0.4602 0.0969 -0.0254 0.070 Uiso 0.50 1 calc PR . .
H24E H 0.6134 0.1054 -0.0088 0.070 Uiso 0.50 1 calc PR . .
H24F H 0.5147 0.1387 0.0007 0.070 Uiso 0.50 1 calc PR . .
C25 C 0.0894(3) 0.06180(9) 0.09279(17) 0.0375(7) Uani 1 1 d . . .
H25 H 0.1014 0.0848 0.1226 0.045 Uiso 1 1 calc R . .
C26 C 0.0244(4) 0.03004(11) 0.1242(2) 0.0524(9) Uani 1 1 d . . .
H26A H -0.0604 0.0392 0.1288 0.079 Uiso 0.50 1 calc PR . .
H26B H 0.0798 0.0236 0.1678 0.079 Uiso 0.50 1 calc PR . .
H26C H 0.0122 0.0069 0.0962 0.079 Uiso 0.50 1 calc PR . .
H26D H 0.0815 0.0073 0.1331 0.079 Uiso 0.50 1 calc PR . .
H26E H -0.0587 0.0229 0.0941 0.079 Uiso 0.50 1 calc PR . .
H26F H 0.0088 0.0396 0.1657 0.079 Uiso 0.50 1 calc PR . .
C27 C 0.0005(4) 0.07362(13) 0.0274(2) 0.0574(10) Uani 1 1 d . . .
H27A H -0.0845 0.0812 0.0340 0.086 Uiso 0.50 1 calc PR . .
H27B H -0.0106 0.0518 -0.0033 0.086 Uiso 0.50 1 calc PR . .
H27C H 0.0389 0.0955 0.0093 0.086 Uiso 0.50 1 calc PR . .
H27D H 0.0471 0.0711 -0.0074 0.086 Uiso 0.50 1 calc PR . .
H27E H -0.0268 0.1006 0.0300 0.086 Uiso 0.50 1 calc PR . .
H27F H -0.0764 0.0568 0.0174 0.086 Uiso 0.50 1 calc PR . .
N3 N 0.5619(2) 0.15671(7) 0.30990(11) 0.0285(5) Uani 1 1 d . . .
Si1 Si 0.63079(8) 0.19260(2) 0.27352(4) 0.03112(18) Uani 1 1 d . . .
C28 C 0.6424(3) 0.18034(10) 0.18843(15) 0.0367(7) Uani 1 1 d . . .
H28A H 0.6902 0.1560 0.1893 0.055 Uiso 0.50 1 calc PR . .
H28B H 0.6885 0.2011 0.1716 0.055 Uiso 0.50 1 calc PR . .
H28C H 0.5546 0.1775 0.1596 0.055 Uiso 0.50 1 calc PR . .
H28D H 0.5987 0.2004 0.1577 0.055 Uiso 0.50 1 calc PR . .
H28E H 0.6003 0.1553 0.1754 0.055 Uiso 0.50 1 calc PR . .
H28F H 0.7342 0.1789 0.1874 0.055 Uiso 0.50 1 calc PR . .
C29 C 0.5389(4) 0.23941(10) 0.2697(2) 0.0526(9) Uani 1 1 d . . .
H29A H 0.5316 0.2464 0.3140 0.079 Uiso 0.50 1 calc PR . .
H29B H 0.4516 0.2364 0.2405 0.079 Uiso 0.50 1 calc PR . .
H29C H 0.5856 0.2599 0.2526 0.079 Uiso 0.50 1 calc PR . .
H29D H 0.5143 0.2487 0.2241 0.079 Uiso 0.50 1 calc PR . .
H29E H 0.5943 0.2587 0.2976 0.079 Uiso 0.50 1 calc PR . .
H29F H 0.4603 0.2352 0.2854 0.079 Uiso 0.50 1 calc PR . .
C30 C 0.8052(4) 0.20536(13) 0.31425(18) 0.0550(10) Uani 1 1 d . . .
H30A H 0.8126 0.2125 0.3603 0.082 Uiso 0.50 1 calc PR . .
H30B H 0.8326 0.2272 0.2910 0.082 Uiso 0.50 1 calc PR . .
H30C H 0.8612 0.1830 0.3126 0.082 Uiso 0.50 1 calc PR . .
H30D H 0.8584 0.2026 0.2823 0.082 Uiso 0.50 1 calc PR . .
H30E H 0.8383 0.1879 0.3516 0.082 Uiso 0.50 1 calc PR . .
H30F H 0.8097 0.2322 0.3300 0.082 Uiso 0.50 1 calc PR . .
Si2 Si 0.61539(8) 0.14530(3) 0.39215(4) 0.03457(19) Uani 1 1 d . . .
C31 C 0.7124(4) 0.09956(13) 0.4039(2) 0.0635(11) Uani 1 1 d . . .
H31A H 0.7837 0.1018 0.3820 0.095 Uiso 0.50 1 calc PR . .
H31B H 0.6560 0.0779 0.3848 0.095 Uiso 0.50 1 calc PR . .
H31C H 0.7483 0.0950 0.4511 0.095 Uiso 0.50 1 calc PR . .
H31D H 0.6749 0.0813 0.4299 0.095 Uiso 0.50 1 calc PR . .
H31E H 0.8027 0.1053 0.4272 0.095 Uiso 0.50 1 calc PR . .
H31F H 0.7104 0.0882 0.3608 0.095 Uiso 0.50 1 calc PR . .
C32 C 0.4809(4) 0.13929(11) 0.43464(16) 0.0460(8) Uani 1 1 d . . .
H32A H 0.4282 0.1629 0.4293 0.069 Uiso 0.50 1 calc PR . .
H32B H 0.5181 0.1344 0.4817 0.069 Uiso 0.50 1 calc PR . .
H32C H 0.4260 0.1174 0.4152 0.069 Uiso 0.50 1 calc PR . .
H32D H 0.4867 0.1136 0.4549 0.069 Uiso 0.50 1 calc PR . .
H32E H 0.3968 0.1420 0.4025 0.069 Uiso 0.50 1 calc PR . .
H32F H 0.4889 0.1591 0.4689 0.069 Uiso 0.50 1 calc PR . .
C33 C 0.7213(5) 0.18283(14) 0.44513(19) 0.0685(13) Uani 1 1 d . . .
H33A H 0.7966 0.1884 0.4273 0.103 Uiso 0.50 1 calc PR . .
H33B H 0.7516 0.1730 0.4903 0.103 Uiso 0.50 1 calc PR . .
H33C H 0.6709 0.2066 0.4454 0.103 Uiso 0.50 1 calc PR . .
H33D H 0.6828 0.1902 0.4813 0.103 Uiso 0.50 1 calc PR . .
H33E H 0.7278 0.2057 0.4184 0.103 Uiso 0.50 1 calc PR . .
H33F H 0.8085 0.1721 0.4632 0.103 Uiso 0.50 1 calc PR . .
N4 N 0.2960(2) 0.09524(7) 0.29278(12) 0.0298(5) Uani 1 1 d . . .
Si3 Si 0.28970(9) 0.04789(2) 0.31639(5) 0.0369(2) Uani 1 1 d . . .
C34 C 0.3580(4) 0.01330(9) 0.2642(2) 0.0496(9) Uani 1 1 d . . .
H34A H 0.3131 0.0169 0.2177 0.074 Uiso 0.50 1 calc PR . .
H34B H 0.3452 -0.0133 0.2774 0.074 Uiso 0.50 1 calc PR . .
H34C H 0.4513 0.0183 0.2704 0.074 Uiso 0.50 1 calc PR . .
H34D H 0.4267 -0.0024 0.2926 0.074 Uiso 0.50 1 calc PR . .
H34E H 0.3945 0.0279 0.2329 0.074 Uiso 0.50 1 calc PR . .
H34F H 0.2884 -0.0037 0.2400 0.074 Uiso 0.50 1 calc PR . .
C35 C 0.1182(4) 0.03039(11) 0.3104(2) 0.0537(10) Uani 1 1 d . . .
H35A H 0.0646 0.0348 0.2656 0.080 Uiso 0.50 1 calc PR . .
H35B H 0.0812 0.0446 0.3420 0.080 Uiso 0.50 1 calc PR . .
H35C H 0.1198 0.0027 0.3206 0.080 Uiso 0.50 1 calc PR . .
H35D H 0.1125 0.0200 0.3532 0.080 Uiso 0.50 1 calc PR . .
H35E H 0.0959 0.0101 0.2768 0.080 Uiso 0.50 1 calc PR . .
H35F H 0.0573 0.0521 0.2982 0.080 Uiso 0.50 1 calc PR . .
C36 C 0.3818(5) 0.03816(12) 0.4036(2) 0.0664(12) Uani 1 1 d . . .
H36A H 0.3504 0.0555 0.4334 0.100 Uiso 0.50 1 calc PR . .
H36B H 0.4749 0.0427 0.4081 0.100 Uiso 0.50 1 calc PR . .
H36C H 0.3683 0.0112 0.4149 0.100 Uiso 0.50 1 calc PR . .
H36D H 0.4453 0.0174 0.4042 0.100 Uiso 0.50 1 calc PR . .
H36E H 0.3208 0.0302 0.4295 0.100 Uiso 0.50 1 calc PR . .
H36F H 0.4275 0.0617 0.4227 0.100 Uiso 0.50 1 calc PR . .
Si4 Si 0.17814(8) 0.12848(2) 0.29876(4) 0.03238(19) Uani 1 1 d . . .
C37 C 0.0280(3) 0.12615(12) 0.22868(19) 0.0511(9) Uani 1 1 d . . .
H37A H -0.0077 0.0998 0.2252 0.077 Uiso 0.50 1 calc PR . .
H37B H 0.0504 0.1330 0.1874 0.077 Uiso 0.50 1 calc PR . .
H37C H -0.0372 0.1444 0.2368 0.077 Uiso 0.50 1 calc PR . .
H37D H 0.0114 0.1516 0.2078 0.077 Uiso 0.50 1 calc PR . .
H37E H -0.0467 0.1185 0.2456 0.077 Uiso 0.50 1 calc PR . .
H37F H 0.0409 0.1071 0.1962 0.077 Uiso 0.50 1 calc PR . .
C38 C 0.1223(4) 0.12278(11) 0.37691(18) 0.0474(8) Uani 1 1 d . . .
H38A H 0.0912 0.0963 0.3797 0.071 Uiso 0.50 1 calc PR . .
H38B H 0.0515 0.1411 0.3767 0.071 Uiso 0.50 1 calc PR . .
H38C H 0.1953 0.1280 0.4150 0.071 Uiso 0.50 1 calc PR . .
H38D H 0.1341 0.1473 0.4012 0.071 Uiso 0.50 1 calc PR . .
H38E H 0.1738 0.1025 0.4043 0.071 Uiso 0.50 1 calc PR . .
H38F H 0.0300 0.1155 0.3659 0.071 Uiso 0.50 1 calc PR . .
C39 C 0.2343(3) 0.17991(9) 0.29913(17) 0.0395(7) Uani 1 1 d . . .
H39A H 0.3132 0.1835 0.3347 0.059 Uiso 0.50 1 calc PR . .
H39B H 0.1658 0.1972 0.3061 0.059 Uiso 0.50 1 calc PR . .
H39C H 0.2534 0.1859 0.2567 0.059 Uiso 0.50 1 calc PR . .
H39D H 0.1751 0.1943 0.2637 0.059 Uiso 0.50 1 calc PR . .
H39E H 0.3225 0.1805 0.2923 0.059 Uiso 0.50 1 calc PR . .
H39F H 0.2349 0.1919 0.3417 0.059 Uiso 0.50 1 calc PR . .
K1 K 0.21503(8) 0.39185(2) 0.22603(4) 0.04330(17) Uani 1 1 d . . .
O101 O 0.2494(7) 0.3390(2) 0.1315(4) 0.0586(16) Uani 0.853(6) 1 d P A 1
O102 O 0.1430(4) 0.31256(13) 0.2339(2) 0.0641(11) Uani 0.853(6) 1 d P A 1
O103 O 0.1678(4) 0.36228(18) 0.34112(18) 0.0787(16) Uani 0.853(6) 1 d P A 1
O104 O 0.1855(4) 0.44322(16) 0.3228(2) 0.0707(13) Uani 0.853(6) 1 d P A 1
O105 O 0.2950(4) 0.46839(12) 0.2196(3) 0.0647(13) Uani 0.853(6) 1 d P A 1
O106 O 0.2716(4) 0.41887(14) 0.1099(2) 0.0555(10) Uani 0.853(6) 1 d P A 1
C101 C 0.1766(6) 0.30445(16) 0.1267(3) 0.0667(16) Uani 0.853(6) 1 d P A 1
H10A H 0.2064 0.2859 0.0975 0.080 Uiso 0.853(6) 1 calc PR A 1
H10B H 0.0832 0.3099 0.1075 0.080 Uiso 0.853(6) 1 calc PR A 1
C102 C 0.1959(9) 0.2870(2) 0.1962(4) 0.074(2) Uani 0.853(6) 1 d P A 1
H10C H 0.1517 0.2616 0.1936 0.089 Uiso 0.853(6) 1 calc PR A 1
H10D H 0.2898 0.2831 0.2167 0.089 Uiso 0.853(6) 1 calc PR A 1
C103 C 0.1609(11) 0.2983(3) 0.2985(4) 0.090(3) Uani 0.853(6) 1 d P A 1
H10E H 0.2546 0.2935 0.3182 0.108 Uiso 0.853(6) 1 calc PR A 1
H10F H 0.1137 0.2735 0.2977 0.108 Uiso 0.853(6) 1 calc PR A 1
C104 C 0.1100(14) 0.3274(3) 0.3393(6) 0.096(3) Uani 0.853(6) 1 d P A 1
H10G H 0.0150 0.3305 0.3210 0.116 Uiso 0.853(6) 1 calc PR A 1
H10H H 0.1240 0.3175 0.3849 0.116 Uiso 0.853(6) 1 calc PR A 1
C105 C 0.1202(10) 0.3893(3) 0.3786(3) 0.089(3) Uani 0.853(6) 1 d P A 1
H10I H 0.1231 0.3781 0.4226 0.106 Uiso 0.853(6) 1 calc PR A 1
H10J H 0.0282 0.3952 0.3568 0.106 Uiso 0.853(6) 1 calc PR A 1
C106 C 0.1964(8) 0.4248(3) 0.3866(4) 0.092(3) Uani 0.853(6) 1 d P A 1
H10K H 0.1648 0.4428 0.4160 0.111 Uiso 0.853(6) 1 calc PR A 1
H10L H 0.2890 0.4188 0.4072 0.111 Uiso 0.853(6) 1 calc PR A 1
C107 C 0.2591(8) 0.4768(3) 0.3271(5) 0.092(3) Uani 0.853(6) 1 d P A 1
H10M H 0.3520 0.4707 0.3465 0.111 Uiso 0.853(6) 1 calc PR A 1
H10N H 0.2306 0.4956 0.3564 0.111 Uiso 0.853(6) 1 calc PR A 1
C108 C 0.2441(7) 0.4948(2) 0.2592(5) 0.080(2) Uani 0.853(6) 1 d P A 1
H10O H 0.1510 0.4999 0.2386 0.096 Uiso 0.853(6) 1 calc PR A 1
H10P H 0.2921 0.5196 0.2632 0.096 Uiso 0.853(6) 1 calc PR A 1
C109 C 0.2837(7) 0.4820(2) 0.1554(4) 0.081(2) Uani 0.853(6) 1 d P A 1
H10Q H 0.3266 0.5076 0.1569 0.098 Uiso 0.853(6) 1 calc PR A 1
H10R H 0.1906 0.4851 0.1325 0.098 Uiso 0.853(6) 1 calc PR A 1
C110 C 0.3474(7) 0.4533(2) 0.1188(3) 0.0691(17) Uani 0.853(6) 1 d P A 1
H11G H 0.3513 0.4641 0.0755 0.083 Uiso 0.853(6) 1 calc PR A 1
H11H H 0.4373 0.4477 0.1445 0.083 Uiso 0.853(6) 1 calc PR A 1
C111 C 0.3258(7) 0.39018(19) 0.0769(3) 0.0704(16) Uani 0.853(6) 1 d P A 1
H11I H 0.4146 0.3836 0.1029 0.085 Uiso 0.853(6) 1 calc PR A 1
H11J H 0.3320 0.3999 0.0334 0.085 Uiso 0.853(6) 1 calc PR A 1
C112 C 0.2416(7) 0.35523(17) 0.0683(3) 0.0686(16) Uani 0.853(6) 1 d P A 1
H11K H 0.1504 0.3623 0.0469 0.082 Uiso 0.853(6) 1 calc PR A 1
H11L H 0.2715 0.3361 0.0399 0.082 Uiso 0.853(6) 1 calc PR A 1
O1A O 0.233(2) 0.3200(8) 0.1760(14) 0.078(8) Uani 0.147(6) 1 d PD A 2
O2A O 0.1249(18) 0.3252(5) 0.2833(15) 0.059(7) Uani 0.147(6) 1 d P A 2
O3A O 0.1793(17) 0.3934(7) 0.3545(9) 0.038(5) Uani 0.147(6) 1 d P A 2
O4A O 0.2064(18) 0.4632(7) 0.2973(12) 0.040(5) Uani 0.147(6) 1 d P A 2
O5A O 0.304(2) 0.4602(8) 0.1816(17) 0.068(8) Uani 0.147(6) 1 d P A 2
O6A O 0.273(3) 0.3889(14) 0.1086(13) 0.097(12) Uani 0.147(6) 1 d P A 2
C1A C 0.165(6) 0.2957(15) 0.182(3) 0.074(2) Uani 0.147(6) 1 d P A 2
H1A1 H 0.1940 0.2714 0.1650 0.089 Uiso 0.147(6) 1 calc PR A 2
H1A2 H 0.0758 0.3015 0.1562 0.089 Uiso 0.147(6) 1 calc PR A 2
C2A C 0.167(6) 0.2905(13) 0.258(3) 0.14(4) Uani 0.147(6) 1 d PD A 2
H2A1 H 0.1081 0.2690 0.2633 0.164 Uiso 0.147(6) 1 calc PR A 2
H2A2 H 0.2559 0.2840 0.2840 0.164 Uiso 0.147(6) 1 calc PR A 2
C3A C 0.092(11) 0.318(2) 0.345(5) 0.096(3) Uani 0.147(6) 1 d P A 2
H3A1 H 0.1551 0.3007 0.3736 0.116 Uiso 0.147(6) 1 calc PR A 2
H3A2 H 0.0029 0.3076 0.3382 0.116 Uiso 0.147(6) 1 calc PR A 2
C4A C 0.102(3) 0.3629(11) 0.3746(15) 0.050(8) Uani 0.147(6) 1 d PD A 2
H4A1 H 0.0118 0.3728 0.3659 0.060 Uiso 0.147(6) 1 calc PR A 2
H4A2 H 0.1339 0.3605 0.4231 0.060 Uiso 0.147(6) 1 calc PR A 2
C5A C 0.152(5) 0.4266(11) 0.379(3) 0.092(3) Uani 0.147(6) 1 d PD A 2
H5A1 H 0.1583 0.4237 0.4268 0.111 Uiso 0.147(6) 1 calc PR A 2
H5A2 H 0.0611 0.4343 0.3572 0.111 Uiso 0.147(6) 1 calc PR A 2
C6A C 0.242(3) 0.4563(15) 0.3686(17) 0.074(13) Uani 0.147(6) 1 d PD A 2
H6A1 H 0.3330 0.4472 0.3834 0.089 Uiso 0.147(6) 1 calc PR A 2
H6A2 H 0.2321 0.4803 0.3928 0.089 Uiso 0.147(6) 1 calc PR A 2
C7A C 0.284(5) 0.4935(14) 0.288(3) 0.080(2) Uani 0.147(6) 1 d PD A 2
H7A1 H 0.3773 0.4878 0.3062 0.096 Uiso 0.147(6) 1 calc PR A 2
H7A2 H 0.2606 0.5178 0.3075 0.096 Uiso 0.147(6) 1 calc PR A 2
C8A C 0.243(4) 0.4954(10) 0.202(4) 0.102(18) Uani 0.147(6) 1 d PU A 2
H8A1 H 0.1475 0.4951 0.1846 0.122 Uiso 0.147(6) 1 calc PR A 2
H8A2 H 0.2786 0.5192 0.1868 0.122 Uiso 0.147(6) 1 calc PR A 2
C9A C 0.288(4) 0.4594(13) 0.107(2) 0.0691(17) Uani 0.147(6) 1 d PD A 2
H9A1 H 0.1950 0.4610 0.0825 0.083 Uiso 0.147(6) 1 calc PR A 2
H9A2 H 0.3377 0.4802 0.0922 0.083 Uiso 0.147(6) 1 calc PR A 2
C10A C 0.342(7) 0.4217(15) 0.101(3) 0.12(2) Uani 0.147(6) 1 d PDU A 2
H10S H 0.3610 0.4203 0.0574 0.147 Uiso 0.147(6) 1 calc PR A 2
H10T H 0.4270 0.4204 0.1344 0.147 Uiso 0.147(6) 1 calc PR A 2
C11A C 0.311(5) 0.3512(12) 0.0938(18) 0.0686(16) Uani 0.147(6) 1 d P A 2
H11M H 0.2951 0.3479 0.0455 0.082 Uiso 0.147(6) 1 calc PR A 2
H11N H 0.4056 0.3475 0.1136 0.082 Uiso 0.147(6) 1 calc PR A 2
C12A C 0.251(10) 0.328(2) 0.115(4) 0.09(3) Uani 0.147(6) 1 d PU A 2
H12G H 0.2794 0.3033 0.1008 0.113 Uiso 0.147(6) 1 calc PR A 2
H12H H 0.1608 0.3321 0.0881 0.113 Uiso 0.147(6) 1 calc PR A 2
O1R O 0.4832(3) 0.38656(9) 0.2657(2) 0.0822(10) Uani 1 1 d D A .
C1R C 0.5293(6) 0.34893(15) 0.2812(4) 0.123(3) Uani 1 1 d D . .
H1R1 H 0.5329 0.3348 0.2406 0.147 Uiso 1 1 calc R A .
H1R2 H 0.4704 0.3348 0.3031 0.147 Uiso 1 1 calc R . .
C2R C 0.6586(6) 0.35153(18) 0.3251(4) 0.122(3) Uani 1 1 d D A .
H2R1 H 0.7242 0.3408 0.3035 0.147 Uiso 1 1 calc R . .
H2R2 H 0.6627 0.3367 0.3661 0.147 Uiso 1 1 calc R . .
C3R C 0.6841(5) 0.39299(17) 0.3402(3) 0.0893(17) Uani 1 1 d D . .
H3R1 H 0.7514 0.4031 0.3191 0.107 Uiso 1 1 calc R A .
H3R2 H 0.7131 0.3973 0.3884 0.107 Uiso 1 1 calc R . .
C4R C 0.5553(5) 0.41172(15) 0.3120(3) 0.0770(13) Uani 1 1 d D A .
H4R1 H 0.5099 0.4168 0.3472 0.092 Uiso 1 1 calc R . .
H4R2 H 0.5674 0.4367 0.2910 0.092 Uiso 1 1 calc R . .
O1S O -0.0434(5) 0.3960(3) 0.1665(3) 0.219(3) Uani 1 1 d D A .
C1S C -0.1137(7) 0.3809(4) 0.1130(5) 0.219(3) Uani 1 1 d D . .
H1S1 H -0.0843 0.3542 0.1076 0.262 Uiso 1 1 calc R A .
H1S2 H -0.1059 0.3964 0.0743 0.262 Uiso 1 1 calc R . .
C2S C -0.2574(8) 0.3806(5) 0.1183(6) 0.256(8) Uani 1 1 d D A .
H2S1 H -0.3206 0.3806 0.0746 0.307 Uiso 1 1 calc R . .
H2S2 H -0.2760 0.3589 0.1454 0.307 Uiso 1 1 calc R . .
C3S C -0.2519(8) 0.4145(3) 0.1488(7) 0.205(6) Uani 1 1 d D . .
H3S1 H -0.3237 0.4172 0.1710 0.246 Uiso 1 1 calc R A .
H3S2 H -0.2559 0.4362 0.1176 0.246 Uiso 1 1 calc R . .
C4S C -0.1198(8) 0.4131(3) 0.1989(5) 0.184(4) Uani 1 1 d D A .
H4S1 H -0.0882 0.4394 0.2130 0.221 Uiso 1 1 calc R . .
H4S2 H -0.1250 0.3979 0.2383 0.221 Uiso 1 1 calc R . .
O1T O -0.008(3) 0.4645(8) -0.015(2) 0.49(3) Uani 0.50 1 d PD B -1
C1T C 0.1135(13) 0.4782(4) -0.0157(5) 0.088(3) Uani 0.50 1 d PD B -1
H1T1 H 0.1437 0.4677 -0.0533 0.106 Uiso 0.50 1 calc PR B -1
H1T2 H 0.1790 0.4726 0.0260 0.106 Uiso 0.50 1 calc PR B -1
C2T C 0.083(2) 0.5213(6) -0.0236(12) 0.165(14) Uani 0.50 1 d PD B -1
H2T1 H 0.1641 0.5365 -0.0084 0.198 Uiso 0.50 1 calc PR B -1
H2T2 H 0.0451 0.5274 -0.0707 0.198 Uiso 0.50 1 calc PR B -1
C3T C -0.0081(10) 0.5315(3) 0.0146(5) 0.068(3) Uani 0.50 1 d PD B -1
H3T1 H -0.0725 0.5509 -0.0082 0.082 Uiso 0.50 1 calc PR B -1
H3T2 H 0.0366 0.5412 0.0590 0.082 Uiso 0.50 1 calc PR B -1
C4T C -0.0717(19) 0.4910(4) 0.0179(13) 0.107(7) Uani 0.50 1 d PD B -1
H4T1 H -0.0613 0.4830 0.0644 0.128 Uiso 0.50 1 calc PR B -1
H4T2 H -0.1659 0.4919 -0.0040 0.128 Uiso 0.50 1 calc PR B -1


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Sn1 N4 2.198(2) . ?
Sn1 N3 2.249(2) . ?
Sn1 C3 2.277(3) . ?
C1 N1 1.362(3) . ?
C1 N2 1.368(3) . ?
N1 C2 1.395(3) . ?
N1 C4 1.439(3) . ?
C2 C3 1.363(4) . ?
C2 H2 0.9500 . ?
C3 N2 1.422(3) . ?
N2 C16 1.448(3) . ?
C4 C9 1.396(4) . ?
C4 C5 1.396(4) . ?
C5 C6 1.393(4) . ?
C5 C10 1.521(4) . ?
C6 C7 1.383(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(4) . ?
C8 H8 0.9500 . ?
C9 C13 1.515(4) . ?
C10 C11 1.529(5) . ?
C10 C12 1.530(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 C14 1.518(6) . ?
C13 C15 1.534(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C16 C21 1.397(4) . ?
C16 C17 1.401(4) . ?
C17 C18 1.400(4) . ?
C17 C22 1.521(4) . ?
C18 C19 1.379(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.516(4) . ?
C22 C23 1.522(5) . ?
C22 C24 1.525(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25 C27 1.512(5) . ?
C25 C26 1.529(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
N3 Si1 1.710(3) . ?
N3 Si2 1.720(2) . ?
Si1 C28 1.864(3) . ?
Si1 C29 1.879(4) . ?
Si1 C30 1.886(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
Si2 C31 1.868(4) . ?
Si2 C32 1.869(4) . ?
Si2 C33 1.885(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 H33D 0.9800 . ?
C33 H33E 0.9800 . ?
C33 H33F 0.9800 . ?
N4 Si3 1.715(3) . ?
N4 Si4 1.724(3) . ?
Si3 C36 1.874(4) . ?
Si3 C34 1.880(4) . ?
Si3 C35 1.890(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 H35D 0.9800 . ?
C35 H35E 0.9800 . ?
C35 H35F 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 H36D 0.9800 . ?
C36 H36E 0.9800 . ?
C36 H36F 0.9800 . ?
Si4 C39 1.873(3) . ?
Si4 C37 1.880(4) . ?
Si4 C38 1.883(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 H37D 0.9800 . ?
C37 H37E 0.9800 . ?
C37 H37F 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 H39D 0.9800 . ?
C39 H39E 0.9800 . ?
C39 H39F 0.9800 . ?
K1 O6A 2.68(3) . ?
K1 O1S 2.716(5) . ?
K1 O1A 2.72(2) . ?
K1 O1R 2.762(3) . ?
K1 O104 2.769(4) . ?
K1 O103 2.774(4) . ?
K1 O101 2.782(5) . ?
K1 O5A 2.79(2) . ?
K1 O105 2.791(4) . ?
K1 O106 2.804(5) . ?
K1 O3A 2.808(19) . ?
K1 O102 2.859(4) . ?
O101 C101 1.412(11) . ?
O101 C112 1.419(10) . ?
O102 C102 1.391(10) . ?
O102 C103 1.407(9) . ?
O103 C104 1.347(12) . ?
O103 C105 1.392(9) . ?
O104 C107 1.388(12) . ?
O104 C106 1.457(11) . ?
O105 C109 1.400(9) . ?
O105 C108 1.425(9) . ?
O106 C111 1.409(8) . ?
O106 C110 1.422(7) . ?
C101 C102 1.542(11) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.504(16) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.457(16) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.522(15) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 C110 1.511(12) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 H11G 0.9900 . ?
C110 H11H 0.9900 . ?
C111 C112 1.485(9) . ?
C111 H11I 0.9900 . ?
C111 H11J 0.9900 . ?
C112 H11K 0.9900 . ?
C112 H11L 0.9900 . ?
O1A C1A 1.13(7) . ?
O1A C12A 1.36(9) . ?
O2A C2A 1.42(5) . ?
O2A C3A 1.44(7) . ?
O3A C5A 1.32(5) . ?
O3A C4A 1.46(4) . ?
O4A C7A 1.37(5) . ?
O4A C6A 1.46(5) . ?
O5A C8A 1.49(6) . ?
O5A C9A 1.53(5) . ?
O6A C10A 1.38(7) . ?
O6A C11A 1.42(6) . ?
C1A C2A 1.61(8) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.66(11) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.46(7) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.74(9) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A C10A 1.44(2) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A H10S 0.9900 . ?
C10A H10T 0.9900 . ?
C11A C12A 1.18(10) . ?
C11A H11M 0.9900 . ?
C11A H11N 0.9900 . ?
C12A H12G 0.9900 . ?
C12A H12H 0.9900 . ?
O1R C4R 1.382(5) . ?
O1R C1R 1.399(6) . ?
C1R C2R 1.450(8) . ?
C1R H1R1 0.9900 . ?
C1R H1R2 0.9900 . ?
C2R C3R 1.477(7) . ?
C2R H2R1 0.9900 . ?
C2R H2R2 0.9900 . ?
C3R C4R 1.494(6) . ?
C3R H3R1 0.9900 . ?
C3R H3R2 0.9900 . ?
C4R H4R1 0.9900 . ?
C4R H4R2 0.9900 . ?
O1S C1S 1.291(8) . ?
O1S C4S 1.320(9) . ?
C1S C2S 1.554(11) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.327(11) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.527(10) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
O1T C1T 1.376(16) . ?
O1T C4T 1.410(16) . ?
C1T C2T 1.525(16) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
C2T C3T 1.442(16) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.563(15) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9900 . ?
C4T H4T2 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
N4 Sn1 N3 102.77(9) . . ?
N4 Sn1 C3 94.61(9) . . ?
N3 Sn1 C3 102.76(9) . . ?
N1 C1 N2 101.1(2) . . ?
C1 N1 C2 112.6(2) . . ?
C1 N1 C4 121.1(2) . . ?
C2 N1 C4 126.2(2) . . ?
C3 C2 N1 108.9(2) . . ?
C3 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
C2 C3 N2 101.8(2) . . ?
C2 C3 Sn1 137.7(2) . . ?
N2 C3 Sn1 119.22(17) . . ?
C1 N2 C3 115.6(2) . . ?
C1 N2 C16 118.2(2) . . ?
C3 N2 C16 125.9(2) . . ?
C9 C4 C5 122.1(2) . . ?
C9 C4 N1 118.3(2) . . ?
C5 C4 N1 119.5(2) . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 C10 119.5(3) . . ?
C4 C5 C10 122.5(2) . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 117.5(3) . . ?
C8 C9 C13 120.1(3) . . ?
C4 C9 C13 122.4(3) . . ?
C5 C10 C11 110.7(3) . . ?
C5 C10 C12 111.4(3) . . ?
C11 C10 C12 111.3(3) . . ?
C5 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11D 109.5 . . ?
H11A C11 H11D 141.1 . . ?
H11B C11 H11D 56.3 . . ?
H11C C11 H11D 56.3 . . ?
C10 C11 H11E 109.5 . . ?
H11A C11 H11E 56.3 . . ?
H11B C11 H11E 141.1 . . ?
H11C C11 H11E 56.3 . . ?
H11D C11 H11E 109.5 . . ?
C10 C11 H11F 109.5 . . ?
H11A C11 H11F 56.3 . . ?
H11B C11 H11F 56.3 . . ?
H11C C11 H11F 141.1 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12D 109.5 . . ?
H12A C12 H12D 141.1 . . ?
H12B C12 H12D 56.3 . . ?
H12C C12 H12D 56.3 . . ?
C10 C12 H12E 109.5 . . ?
H12A C12 H12E 56.3 . . ?
H12B C12 H12E 141.1 . . ?
H12C C12 H12E 56.3 . . ?
H12D C12 H12E 109.5 . . ?
C10 C12 H12F 109.5 . . ?
H12A C12 H12F 56.3 . . ?
H12B C12 H12F 56.3 . . ?
H12C C12 H12F 141.1 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C9 C13 C14 111.6(3) . . ?
C9 C13 C15 110.1(3) . . ?
C14 C13 C15 111.0(4) . . ?
C9 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14D 109.5 . . ?
H14A C14 H14D 141.1 . . ?
H14B C14 H14D 56.3 . . ?
H14C C14 H14D 56.3 . . ?
C13 C14 H14E 109.5 . . ?
H14A C14 H14E 56.3 . . ?
H14B C14 H14E 141.1 . . ?
H14C C14 H14E 56.3 . . ?
H14D C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
H14A C14 H14F 56.3 . . ?
H14B C14 H14F 56.3 . . ?
H14C C14 H14F 141.1 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C15 H15D 109.5 . . ?
H15A C15 H15D 141.1 . . ?
H15B C15 H15D 56.3 . . ?
H15C C15 H15D 56.3 . . ?
C13 C15 H15E 109.5 . . ?
H15A C15 H15E 56.3 . . ?
H15B C15 H15E 141.1 . . ?
H15C C15 H15E 56.3 . . ?
H15D C15 H15E 109.5 . . ?
C13 C15 H15F 109.5 . . ?
H15A C15 H15F 56.3 . . ?
H15B C15 H15F 56.3 . . ?
H15C C15 H15F 141.1 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C21 C16 C17 122.3(2) . . ?
C21 C16 N2 119.8(2) . . ?
C17 C16 N2 117.8(2) . . ?
C18 C17 C16 117.6(3) . . ?
C18 C17 C22 120.7(3) . . ?
C16 C17 C22 121.6(2) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 117.4(3) . . ?
C16 C21 C25 121.8(3) . . ?
C20 C21 C25 120.7(3) . . ?
C17 C22 C23 113.2(3) . . ?
C17 C22 C24 109.8(3) . . ?
C23 C22 C24 111.0(3) . . ?
C17 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
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 . . ?
C22 C23 H23D 109.5 . . ?
H23A C23 H23D 141.1 . . ?
H23B C23 H23D 56.3 . . ?
H23C C23 H23D 56.3 . . ?
C22 C23 H23E 109.5 . . ?
H23A C23 H23E 56.3 . . ?
H23B C23 H23E 141.1 . . ?
H23C C23 H23E 56.3 . . ?
H23D C23 H23E 109.5 . . ?
C22 C23 H23F 109.5 . . ?
H23A C23 H23F 56.3 . . ?
H23B C23 H23F 56.3 . . ?
H23C C23 H23F 141.1 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
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 . . ?
C22 C24 H24D 109.5 . . ?
H24A C24 H24D 141.1 . . ?
H24B C24 H24D 56.3 . . ?
H24C C24 H24D 56.3 . . ?
C22 C24 H24E 109.5 . . ?
H24A C24 H24E 56.3 . . ?
H24B C24 H24E 141.1 . . ?
H24C C24 H24E 56.3 . . ?
H24D C24 H24E 109.5 . . ?
C22 C24 H24F 109.5 . . ?
H24A C24 H24F 56.3 . . ?
H24B C24 H24F 56.3 . . ?
H24C C24 H24F 141.1 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C27 C25 C21 110.9(3) . . ?
C27 C25 C26 109.7(3) . . ?
C21 C25 C26 112.9(3) . . ?
C27 C25 H25 107.7 . . ?
C21 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26D 109.5 . . ?
H26A C26 H26D 141.1 . . ?
H26B C26 H26D 56.3 . . ?
H26C C26 H26D 56.3 . . ?
C25 C26 H26E 109.5 . . ?
H26A C26 H26E 56.3 . . ?
H26B C26 H26E 141.1 . . ?
H26C C26 H26E 56.3 . . ?
H26D C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26A C26 H26F 56.3 . . ?
H26B C26 H26F 56.3 . . ?
H26C C26 H26F 141.1 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27D 109.5 . . ?
H27A C27 H27D 141.1 . . ?
H27B C27 H27D 56.3 . . ?
H27C C27 H27D 56.3 . . ?
C25 C27 H27E 109.5 . . ?
H27A C27 H27E 56.3 . . ?
H27B C27 H27E 141.1 . . ?
H27C C27 H27E 56.3 . . ?
H27D C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27A C27 H27F 56.3 . . ?
H27B C27 H27F 56.3 . . ?
H27C C27 H27F 141.1 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
Si1 N3 Si2 122.76(14) . . ?
Si1 N3 Sn1 119.58(12) . . ?
Si2 N3 Sn1 113.10(12) . . ?
N3 Si1 C28 113.40(13) . . ?
N3 Si1 C29 111.65(15) . . ?
C28 Si1 C29 108.14(17) . . ?
N3 Si1 C30 116.53(15) . . ?
C28 Si1 C30 101.28(16) . . ?
C29 Si1 C30 104.93(19) . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C28 H28D 109.5 . . ?
H28A C28 H28D 141.1 . . ?
H28B C28 H28D 56.3 . . ?
H28C C28 H28D 56.3 . . ?
Si1 C28 H28E 109.5 . . ?
H28A C28 H28E 56.3 . . ?
H28B C28 H28E 141.1 . . ?
H28C C28 H28E 56.3 . . ?
H28D C28 H28E 109.5 . . ?
Si1 C28 H28F 109.5 . . ?
H28A C28 H28F 56.3 . . ?
H28B C28 H28F 56.3 . . ?
H28C C28 H28F 141.1 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C29 H29D 109.5 . . ?
H29A C29 H29D 141.1 . . ?
H29B C29 H29D 56.3 . . ?
H29C C29 H29D 56.3 . . ?
Si1 C29 H29E 109.5 . . ?
H29A C29 H29E 56.3 . . ?
H29B C29 H29E 141.1 . . ?
H29C C29 H29E 56.3 . . ?
H29D C29 H29E 109.5 . . ?
Si1 C29 H29F 109.5 . . ?
H29A C29 H29F 56.3 . . ?
H29B C29 H29F 56.3 . . ?
H29C C29 H29F 141.1 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C30 H30D 109.5 . . ?
H30A C30 H30D 141.1 . . ?
H30B C30 H30D 56.3 . . ?
H30C C30 H30D 56.3 . . ?
Si1 C30 H30E 109.5 . . ?
H30A C30 H30E 56.3 . . ?
H30B C30 H30E 141.1 . . ?
H30C C30 H30E 56.3 . . ?
H30D C30 H30E 109.5 . . ?
Si1 C30 H30F 109.5 . . ?
H30A C30 H30F 56.3 . . ?
H30B C30 H30F 56.3 . . ?
H30C C30 H30F 141.1 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
N3 Si2 C31 111.10(16) . . ?
N3 Si2 C32 113.66(14) . . ?
C31 Si2 C32 107.62(19) . . ?
N3 Si2 C33 115.56(16) . . ?
C31 Si2 C33 106.0(2) . . ?
C32 Si2 C33 102.09(18) . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C31 H31D 109.5 . . ?
H31A C31 H31D 141.1 . . ?
H31B C31 H31D 56.3 . . ?
H31C C31 H31D 56.3 . . ?
Si2 C31 H31E 109.5 . . ?
H31A C31 H31E 56.3 . . ?
H31B C31 H31E 141.1 . . ?
H31C C31 H31E 56.3 . . ?
H31D C31 H31E 109.5 . . ?
Si2 C31 H31F 109.5 . . ?
H31A C31 H31F 56.3 . . ?
H31B C31 H31F 56.3 . . ?
H31C C31 H31F 141.1 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C32 H32D 109.5 . . ?
H32A C32 H32D 141.1 . . ?
H32B C32 H32D 56.3 . . ?
H32C C32 H32D 56.3 . . ?
Si2 C32 H32E 109.5 . . ?
H32A C32 H32E 56.3 . . ?
H32B C32 H32E 141.1 . . ?
H32C C32 H32E 56.3 . . ?
H32D C32 H32E 109.5 . . ?
Si2 C32 H32F 109.5 . . ?
H32A C32 H32F 56.3 . . ?
H32B C32 H32F 56.3 . . ?
H32C C32 H32F 141.1 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C33 H33D 109.5 . . ?
H33A C33 H33D 141.1 . . ?
H33B C33 H33D 56.3 . . ?
H33C C33 H33D 56.3 . . ?
Si2 C33 H33E 109.5 . . ?
H33A C33 H33E 56.3 . . ?
H33B C33 H33E 141.1 . . ?
H33C C33 H33E 56.3 . . ?
H33D C33 H33E 109.5 . . ?
Si2 C33 H33F 109.5 . . ?
H33A C33 H33F 56.3 . . ?
H33B C33 H33F 56.3 . . ?
H33C C33 H33F 141.1 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
Si3 N4 Si4 122.24(14) . . ?
Si3 N4 Sn1 113.25(12) . . ?
Si4 N4 Sn1 124.37(13) . . ?
N4 Si3 C36 113.80(15) . . ?
N4 Si3 C34 112.99(14) . . ?
C36 Si3 C34 105.6(2) . . ?
N4 Si3 C35 113.07(16) . . ?
C36 Si3 C35 105.5(2) . . ?
C34 Si3 C35 105.11(17) . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C34 H34D 109.5 . . ?
H34A C34 H34D 141.1 . . ?
H34B C34 H34D 56.3 . . ?
H34C C34 H34D 56.3 . . ?
Si3 C34 H34E 109.5 . . ?
H34A C34 H34E 56.3 . . ?
H34B C34 H34E 141.1 . . ?
H34C C34 H34E 56.3 . . ?
H34D C34 H34E 109.5 . . ?
Si3 C34 H34F 109.5 . . ?
H34A C34 H34F 56.3 . . ?
H34B C34 H34F 56.3 . . ?
H34C C34 H34F 141.1 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C35 H35D 109.5 . . ?
H35A C35 H35D 141.1 . . ?
H35B C35 H35D 56.3 . . ?
H35C C35 H35D 56.3 . . ?
Si3 C35 H35E 109.5 . . ?
H35A C35 H35E 56.3 . . ?
H35B C35 H35E 141.1 . . ?
H35C C35 H35E 56.3 . . ?
H35D C35 H35E 109.5 . . ?
Si3 C35 H35F 109.5 . . ?
H35A C35 H35F 56.3 . . ?
H35B C35 H35F 56.3 . . ?
H35C C35 H35F 141.1 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si3 C36 H36D 109.5 . . ?
H36A C36 H36D 141.1 . . ?
H36B C36 H36D 56.3 . . ?
H36C C36 H36D 56.3 . . ?
Si3 C36 H36E 109.5 . . ?
H36A C36 H36E 56.3 . . ?
H36B C36 H36E 141.1 . . ?
H36C C36 H36E 56.3 . . ?
H36D C36 H36E 109.5 . . ?
Si3 C36 H36F 109.5 . . ?
H36A C36 H36F 56.3 . . ?
H36B C36 H36F 56.3 . . ?
H36C C36 H36F 141.1 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
N4 Si4 C39 113.37(14) . . ?
N4 Si4 C37 113.78(14) . . ?
C39 Si4 C37 104.52(17) . . ?
N4 Si4 C38 112.51(14) . . ?
C39 Si4 C38 105.29(16) . . ?
C37 Si4 C38 106.62(18) . . ?
Si4 C37 H37A 109.5 . . ?
Si4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si4 C37 H37D 109.5 . . ?
H37A C37 H37D 141.1 . . ?
H37B C37 H37D 56.3 . . ?
H37C C37 H37D 56.3 . . ?
Si4 C37 H37E 109.5 . . ?
H37A C37 H37E 56.3 . . ?
H37B C37 H37E 141.1 . . ?
H37C C37 H37E 56.3 . . ?
H37D C37 H37E 109.5 . . ?
Si4 C37 H37F 109.5 . . ?
H37A C37 H37F 56.3 . . ?
H37B C37 H37F 56.3 . . ?
H37C C37 H37F 141.1 . . ?
H37D C37 H37F 109.5 . . ?
H37E C37 H37F 109.5 . . ?
Si4 C38 H38A 109.5 . . ?
Si4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si4 C38 H38D 109.5 . . ?
H38A C38 H38D 141.1 . . ?
H38B C38 H38D 56.3 . . ?
H38C C38 H38D 56.3 . . ?
Si4 C38 H38E 109.5 . . ?
H38A C38 H38E 56.3 . . ?
H38B C38 H38E 141.1 . . ?
H38C C38 H38E 56.3 . . ?
H38D C38 H38E 109.5 . . ?
Si4 C38 H38F 109.5 . . ?
H38A C38 H38F 56.3 . . ?
H38B C38 H38F 56.3 . . ?
H38C C38 H38F 141.1 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
Si4 C39 H39A 109.5 . . ?
Si4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si4 C39 H39D 109.5 . . ?
H39A C39 H39D 141.1 . . ?
H39B C39 H39D 56.3 . . ?
H39C C39 H39D 56.3 . . ?
Si4 C39 H39E 109.5 . . ?
H39A C39 H39E 56.3 . . ?
H39B C39 H39E 141.1 . . ?
H39C C39 H39E 56.3 . . ?
H39D C39 H39E 109.5 . . ?
Si4 C39 H39F 109.5 . . ?
H39A C39 H39F 56.3 . . ?
H39B C39 H39F 56.3 . . ?
H39C C39 H39F 141.1 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
O6A K1 O1S 90.9(6) . . ?
O6A K1 O1A 63.8(12) . . ?
O1S K1 O1A 91.6(5) . . ?
O6A K1 O1R 79.6(6) . . ?
O1S K1 O1R 170.51(18) . . ?
O1A K1 O1R 83.8(5) . . ?
O6A K1 O104 142.1(10) . . ?
O1S K1 O104 91.04(16) . . ?
O1A K1 O104 153.9(7) . . ?
O1R K1 O104 96.73(12) . . ?
O6A K1 O103 156.1(10) . . ?
O1S K1 O103 92.3(2) . . ?
O1A K1 O103 92.4(7) . . ?
O1R K1 O103 96.23(12) . . ?
O104 K1 O103 61.53(18) . . ?
O6A K1 O101 38.9(10) . . ?
O1S K1 O101 90.2(2) . . ?
O1A K1 O101 25.0(6) . . ?
O1R K1 O101 82.18(17) . . ?
O104 K1 O101 178.4(2) . . ?
O103 K1 O101 117.4(2) . . ?
O6A K1 O5A 63.4(12) . . ?
O1S K1 O5A 100.8(6) . . ?
O1A K1 O5A 125.8(9) . . ?
O1R K1 O5A 75.5(5) . . ?
O104 K1 O5A 79.0(7) . . ?
O103 K1 O5A 138.6(8) . . ?
O101 K1 O5A 101.8(8) . . ?
O6A K1 O105 81.4(10) . . ?
O1S K1 O105 102.2(2) . . ?
O1A K1 O105 142.8(6) . . ?
O1R K1 O105 76.99(11) . . ?
O104 K1 O105 61.23(17) . . ?
O103 K1 O105 120.88(17) . . ?
O101 K1 O105 119.5(2) . . ?
O5A K1 O105 18.0(7) . . ?
O6A K1 O106 21.6(10) . . ?
O1S K1 O106 89.6(2) . . ?
O1A K1 O106 85.4(7) . . ?
O1R K1 O106 81.79(12) . . ?
O104 K1 O106 120.54(16) . . ?
O103 K1 O106 177.23(13) . . ?
O101 K1 O106 60.5(2) . . ?
O5A K1 O106 42.8(8) . . ?
O105 K1 O106 60.65(15) . . ?
O6A K1 O3A 174.5(7) . . ?
O1S K1 O3A 94.5(4) . . ?
O1A K1 O3A 115.1(8) . . ?
O1R K1 O3A 95.0(4) . . ?
O104 K1 O3A 38.8(5) . . ?
O103 K1 O3A 22.9(4) . . ?
O101 K1 O3A 140.1(5) . . ?
O5A K1 O3A 116.1(8) . . ?
O105 K1 O3A 98.2(4) . . ?
O106 K1 O3A 158.8(4) . . ?
O6A K1 O102 98.2(10) . . ?
O1S K1 O102 79.8(2) . . ?
O1A K1 O102 36.1(7) . . ?
O1R K1 O102 100.88(10) . . ?
O104 K1 O102 119.44(17) . . ?
O103 K1 O102 59.25(16) . . ?
O101 K1 O102 59.8(2) . . ?
O5A K1 O102 161.5(7) . . ?
O105 K1 O102 177.86(12) . . ?
O106 K1 O102 119.12(13) . . ?
O3A K1 O102 82.1(4) . . ?
C101 O101 C112 111.3(6) . . ?
C101 O101 K1 116.1(5) . . ?
C112 O101 K1 114.6(4) . . ?
C102 O102 C103 110.2(6) . . ?
C102 O102 K1 115.1(4) . . ?
C103 O102 K1 114.6(5) . . ?
C104 O103 C105 112.8(8) . . ?
C104 O103 K1 118.9(6) . . ?
C105 O103 K1 114.3(5) . . ?
C107 O104 C106 112.9(6) . . ?
C107 O104 K1 114.8(5) . . ?
C106 O104 K1 113.1(4) . . ?
C109 O105 C108 112.9(6) . . ?
C109 O105 K1 114.2(4) . . ?
C108 O105 K1 114.5(5) . . ?
C111 O106 C110 111.6(6) . . ?
C111 O106 K1 113.0(4) . . ?
C110 O106 K1 113.6(4) . . ?
O101 C101 C102 108.8(6) . . ?
O101 C101 H10A 109.9 . . ?
C102 C101 H10A 109.9 . . ?
O101 C101 H10B 109.9 . . ?
C102 C101 H10B 109.9 . . ?
H10A C101 H10B 108.3 . . ?
O102 C102 C101 108.1(5) . . ?
O102 C102 H10C 110.1 . . ?
C101 C102 H10C 110.1 . . ?
O102 C102 H10D 110.1 . . ?
C101 C102 H10D 110.1 . . ?
H10C C102 H10D 108.4 . . ?
O102 C103 C104 109.3(7) . . ?
O102 C103 H10E 109.8 . . ?
C104 C103 H10E 109.8 . . ?
O102 C103 H10F 109.8 . . ?
C104 C103 H10F 109.8 . . ?
H10E C103 H10F 108.3 . . ?
O103 C104 C103 112.9(8) . . ?
O103 C104 H10G 109.0 . . ?
C103 C104 H10G 109.0 . . ?
O103 C104 H10H 109.0 . . ?
C103 C104 H10H 109.0 . . ?
H10G C104 H10H 107.8 . . ?
O103 C105 C106 111.1(9) . . ?
O103 C105 H10I 109.4 . . ?
C106 C105 H10I 109.4 . . ?
O103 C105 H10J 109.4 . . ?
C106 C105 H10J 109.4 . . ?
H10I C105 H10J 108.0 . . ?
O104 C106 C105 110.3(6) . . ?
O104 C106 H10K 109.6 . . ?
C105 C106 H10K 109.6 . . ?
O104 C106 H10L 109.6 . . ?
C105 C106 H10L 109.6 . . ?
H10K C106 H10L 108.1 . . ?
O104 C107 C108 110.7(7) . . ?
O104 C107 H10M 109.5 . . ?
C108 C107 H10M 109.5 . . ?
O104 C107 H10N 109.5 . . ?
C108 C107 H10N 109.5 . . ?
H10M C107 H10N 108.1 . . ?
O105 C108 C107 108.4(6) . . ?
O105 C108 H10O 110.0 . . ?
C107 C108 H10O 110.0 . . ?
O105 C108 H10P 110.0 . . ?
C107 C108 H10P 110.0 . . ?
H10O C108 H10P 108.4 . . ?
O105 C109 C110 108.9(6) . . ?
O105 C109 H10Q 109.9 . . ?
C110 C109 H10Q 109.9 . . ?
O105 C109 H10R 109.9 . . ?
C110 C109 H10R 109.9 . . ?
H10Q C109 H10R 108.3 . . ?
O106 C110 C109 107.9(5) . . ?
O106 C110 H11G 110.1 . . ?
C109 C110 H11G 110.1 . . ?
O106 C110 H11H 110.1 . . ?
C109 C110 H11H 110.1 . . ?
H11G C110 H11H 108.4 . . ?
O106 C111 C112 109.0(6) . . ?
O106 C111 H11I 109.9 . . ?
C112 C111 H11I 109.9 . . ?
O106 C111 H11J 109.9 . . ?
C112 C111 H11J 109.9 . . ?
H11I C111 H11J 108.3 . . ?
O101 C112 C111 108.2(5) . . ?
O101 C112 H11K 110.1 . . ?
C111 C112 H11K 110.1 . . ?
O101 C112 H11L 110.1 . . ?
C111 C112 H11L 110.1 . . ?
H11K C112 H11L 108.4 . . ?
C1A O1A C12A 120(6) . . ?
C1A O1A K1 122(4) . . ?
C12A O1A K1 102(4) . . ?
C2A O2A C3A 111(4) . . ?
C2A O2A K1 111(2) . . ?
C3A O2A K1 134(4) . . ?
C5A O3A C4A 109(3) . . ?
C5A O3A K1 119(3) . . ?
C4A O3A K1 118.7(17) . . ?
C7A O4A C6A 105(3) . . ?
C7A O4A K1 119(3) . . ?
C6A O4A K1 111(2) . . ?
C8A O5A C9A 112(4) . . ?
C8A O5A K1 113(2) . . ?
C9A O5A K1 111(2) . . ?
C10A O6A C11A 123(4) . . ?
C10A O6A K1 109(3) . . ?
C11A O6A K1 112(2) . . ?
O1A C1A C2A 110(5) . . ?
C2A C1A K1 83(3) . . ?
O1A C1A H1A1 109.6 . . ?
C2A C1A H1A1 109.6 . . ?
K1 C1A H1A1 151.0 . . ?
O1A C1A H1A2 109.6 . . ?
C2A C1A H1A2 109.6 . . ?
K1 C1A H1A2 90.8 . . ?
H1A1 C1A H1A2 108.1 . . ?
O2A C2A C1A 110(4) . . ?
O2A C2A H2A1 109.6 . . ?
C1A C2A H2A1 109.6 . . ?
O2A C2A H2A2 109.6 . . ?
C1A C2A H2A2 109.6 . . ?
H2A1 C2A H2A2 108.1 . . ?
O2A C3A C4A 100(4) . . ?
O2A C3A H3A1 111.8 . . ?
C4A C3A H3A1 111.8 . . ?
O2A C3A H3A2 111.8 . . ?
C4A C3A H3A2 111.8 . . ?
H3A1 C3A H3A2 109.5 . . ?
O3A C4A C3A 124(4) . . ?
O3A C4A H4A1 106.4 . . ?
C3A C4A H4A1 106.4 . . ?
O3A C4A H4A2 106.4 . . ?
C3A C4A H4A2 106.4 . . ?
H4A1 C4A H4A2 106.5 . . ?
O3A C5A C6A 110(5) . . ?
O3A C5A H5A1 109.7 . . ?
C6A C5A H5A1 109.7 . . ?
O3A C5A H5A2 109.7 . . ?
C6A C5A H5A2 109.7 . . ?
H5A1 C5A H5A2 108.2 . . ?
C5A C6A O4A 105(3) . . ?
C5A C6A H6A1 110.8 . . ?
O4A C6A H6A1 110.8 . . ?
C5A C6A H6A2 110.8 . . ?
O4A C6A H6A2 110.8 . . ?
H6A1 C6A H6A2 108.9 . . ?
O4A C7A C8A 100(3) . . ?
O4A C7A H7A1 111.8 . . ?
C8A C7A H7A1 111.8 . . ?
O4A C7A H7A2 111.8 . . ?
C8A C7A H7A2 111.8 . . ?
H7A1 C7A H7A2 109.5 . . ?
O5A C8A C7A 105(4) . . ?
O5A C8A H8A1 110.8 . . ?
C7A C8A H8A1 110.8 . . ?
O5A C8A H8A2 110.8 . . ?
C7A C8A H8A2 110.8 . . ?
H8A1 C8A H8A2 108.8 . . ?
C10A C9A O5A 99(3) . . ?
C10A C9A H9A1 112.0 . . ?
O5A C9A H9A1 112.0 . . ?
C10A C9A H9A2 112.0 . . ?
O5A C9A H9A2 112.0 . . ?
H9A1 C9A H9A2 109.6 . . ?
O6A C10A C9A 120(5) . . ?
O6A C10A K1 49(2) . . ?
C9A C10A K1 88(3) . . ?
O6A C10A H10S 107.3 . . ?
C9A C10A H10S 107.3 . . ?
K1 C10A H10S 156.0 . . ?
O6A C10A H10T 107.3 . . ?
C9A C10A H10T 107.3 . . ?
K1 C10A H10T 84.9 . . ?
H10S C10A H10T 106.9 . . ?
C12A C11A O6A 109(4) . . ?
C12A C11A K1 71(4) . . ?
O6A C11A K1 45.6(16) . . ?
C12A C11A H11M 110.0 . . ?
O6A C11A H11M 110.0 . . ?
K1 C11A H11M 148.1 . . ?
C12A C11A H11N 110.0 . . ?
O6A C11A H11N 110.0 . . ?
K1 C11A H11N 100.7 . . ?
H11M C11A H11N 108.3 . . ?
C11A C12A O1A 136(8) . . ?
C11A C12A K1 89(4) . . ?
O1A C12A K1 54(3) . . ?
C11A C12A H12G 103.2 . . ?
O1A C12A H12G 103.2 . . ?
K1 C12A H12G 154.2 . . ?
C11A C12A H12H 103.2 . . ?
O1A C12A H12H 103.2 . . ?
H12G C12A H12H 105.2 . . ?
C4R O1R C1R 108.7(4) . . ?
C4R O1R K1 121.2(3) . . ?
C1R O1R K1 113.9(3) . . ?
O1R C1R C2R 108.1(5) . . ?
O1R C1R H1R1 110.1 . . ?
C2R C1R H1R1 110.1 . . ?
O1R C1R H1R2 110.1 . . ?
C2R C1R H1R2 110.1 . . ?
H1R1 C1R H1R2 108.4 . . ?
C1R C2R C3R 106.8(4) . . ?
C1R C2R H2R1 110.4 . . ?
C3R C2R H2R1 110.4 . . ?
C1R C2R H2R2 110.4 . . ?
C3R C2R H2R2 110.4 . . ?
H2R1 C2R H2R2 108.6 . . ?
C2R C3R C4R 103.6(4) . . ?
C2R C3R H3R1 111.0 . . ?
C4R C3R H3R1 111.0 . . ?
C2R C3R H3R2 111.0 . . ?
C4R C3R H3R2 111.0 . . ?
H3R1 C3R H3R2 109.0 . . ?
O1R C4R C3R 107.3(4) . . ?
O1R C4R H4R1 110.3 . . ?
C3R C4R H4R1 110.3 . . ?
O1R C4R H4R2 110.3 . . ?
C3R C4R H4R2 110.3 . . ?
H4R1 C4R H4R2 108.5 . . ?
C1S O1S C4S 109.3(6) . . ?
C1S O1S K1 132.6(5) . . ?
C4S O1S K1 117.7(5) . . ?
O1S C1S C2S 107.8(7) . . ?
O1S C1S H1S1 110.2 . . ?
C2S C1S H1S1 110.2 . . ?
O1S C1S H1S2 110.2 . . ?
C2S C1S H1S2 110.2 . . ?
H1S1 C1S H1S2 108.5 . . ?
C3S C2S C1S 95.9(9) . . ?
C3S C2S H2S1 112.6 . . ?
C1S C2S H2S1 112.6 . . ?
C3S C2S H2S2 112.6 . . ?
C1S C2S H2S2 112.6 . . ?
H2S1 C2S H2S2 110.1 . . ?
C2S C3S C4S 103.0(7) . . ?
C2S C3S H3S1 111.2 . . ?
C4S C3S H3S1 111.2 . . ?
C2S C3S H3S2 111.2 . . ?
C4S C3S H3S2 111.2 . . ?
H3S1 C3S H3S2 109.1 . . ?
O1S C4S C3S 103.6(8) . . ?
C3S C4S K1 146.1(7) . . ?
O1S C4S H4S1 111.0 . . ?
C3S C4S H4S1 111.0 . . ?
K1 C4S H4S1 83.7 . . ?
O1S C4S H4S2 111.0 . . ?
C3S C4S H4S2 111.0 . . ?
K1 C4S H4S2 91.0 . . ?
H4S1 C4S H4S2 109.0 . . ?
C1T O1T C4T 110.3(15) . . ?
O1T C1T C2T 99.4(15) . . ?
O1T C1T H1T1 111.9 . . ?
C2T C1T H1T1 111.9 . . ?
O1T C1T H1T2 111.9 . . ?
C2T C1T H1T2 111.9 . . ?
H1T1 C1T H1T2 109.6 . . ?
C3T C2T C1T 109.3(13) . . ?
C3T C2T H2T1 109.8 . . ?
C1T C2T H2T1 109.8 . . ?
C3T C2T H2T2 109.8 . . ?
C1T C2T H2T2 109.8 . . ?
H2T1 C2T H2T2 108.3 . . ?
C2T C3T C4T 99.4(10) . . ?
C2T C3T H3T1 111.9 . . ?
C4T C3T H3T1 111.9 . . ?
C2T C3T H3T2 111.9 . . ?
C4T C3T H3T2 111.9 . . ?
H3T1 C3T H3T2 109.6 . . ?
O1T C4T C3T 107.1(13) . . ?
O1T C4T H4T1 110.3 . . ?
C3T C4T H4T1 110.3 . . ?
O1T C4T H4T2 110.3 . . ?
C3T C4T H4T2 110.3 . . ?
H4T1 C4T H4T2 108.5 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.074
_database_code_depnum_ccdc_archive 'CCDC 994657'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 [K(18-crown-6)(THF)2]2
[{C[N(2,6-iPr2C6H3)]2(CH)C}Ge[N(SiMe3)2]2]
[{C[N(2,6-iPr2C6H3)]2(CH)C}2Ge[N(SiMe3)2]]*THF
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         
'C60 H88 Ge N5 Si2, C39 H71 Ge N4 Si4, 2(C20 H40 K O8), C4 H8 O'
_chemical_formula_sum            'C143 H247 Ge2 K2 N9 O17 Si6'
_chemical_formula_weight         2756.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.3166(2)
_cell_length_b                   20.3325(2)
_cell_length_c                   21.3303(2)
_cell_angle_alpha                104.6430(10)
_cell_angle_beta                 100.5850(10)
_cell_angle_gamma                102.5840(10)
_cell_volume                     8049.90(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    64002
_cell_measurement_theta_min      5.097
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2980
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8166
_exptl_absorpt_correction_T_max  0.8577
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean .
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            60361
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         5.11
_diffrn_reflns_theta_max         27.49
_reflns_number_total             36417
_reflns_number_gt                25553
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_cell_refinement       
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_reduction        
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0578P)²+6.5540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         36417
_refine_ls_number_parameters     1666
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1429
_refine_ls_wR_factor_gt          0.1224
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.934139(13) 0.657892(13) 0.232212(13) 0.02816(7) Uani 1 1 d . . .
N1 N 0.80675(10) 0.44972(10) 0.17814(10) 0.0271(4) Uani 1 1 d . . .
N2 N 0.87799(10) 0.51797(10) 0.26864(10) 0.0274(4) Uani 1 1 d . . .
N3 N 0.88858(12) 0.65497(11) 0.13859(11) 0.0342(5) Uani 1 1 d . . .
N4 N 0.90443(11) 0.73356(11) 0.28916(10) 0.0310(4) Uani 1 1 d . . .
Si1 Si 0.93732(5) 0.63141(5) 0.08310(4) 0.04436(19) Uani 1 1 d . . .
Si2 Si 0.82147(4) 0.68948(4) 0.11632(4) 0.03946(17) Uani 1 1 d . . .
Si3 Si 0.97856(4) 0.80447(4) 0.31999(4) 0.03795(17) Uani 1 1 d . . .
Si4 Si 0.83824(4) 0.73029(4) 0.32906(4) 0.03570(16) Uani 1 1 d . . .
C1 C 0.83997(13) 0.44863(13) 0.23916(12) 0.0293(5) Uani 1 1 d . . .
C2 C 0.82429(13) 0.51731(12) 0.17054(12) 0.0276(5) Uani 1 1 d . . .
C3 C 0.86932(12) 0.56251(12) 0.22724(12) 0.0269(5) Uani 1 1 d . . .
C4 C 0.76137(13) 0.38792(12) 0.12721(12) 0.0290(5) Uani 1 1 d . . .
C5 C 0.78968(14) 0.34771(14) 0.08161(12) 0.0346(6) Uani 1 1 d . . .
C6 C 0.74454(16) 0.28606(15) 0.03422(14) 0.0427(6) Uani 1 1 d . . .
H6 H 0.7622 0.2572 0.0028 0.051 Uiso 1 1 calc R . .
C7 C 0.67471(16) 0.26662(15) 0.03247(15) 0.0467(7) Uani 1 1 d . . .
H7 H 0.6448 0.2244 0.0000 0.056 Uiso 1 1 calc R . .
C8 C 0.64787(15) 0.30778(15) 0.07735(15) 0.0433(7) Uani 1 1 d . . .
H8 H 0.5995 0.2938 0.0751 0.052 Uiso 1 1 calc R . .
C9 C 0.69054(14) 0.36964(14) 0.12595(13) 0.0351(6) Uani 1 1 d . . .
C10 C 0.86635(14) 0.36944(15) 0.08318(13) 0.0375(6) Uani 1 1 d . . .
H10 H 0.8877 0.4172 0.1171 0.045 Uiso 1 1 calc R . .
C11 C 0.90418(18) 0.3191(2) 0.1048(2) 0.0631(9) Uani 1 1 d . . .
H11A H 0.9014 0.3196 0.1502 0.095 Uiso 1 1 calc R . .
H11B H 0.9532 0.3341 0.1040 0.095 Uiso 1 1 calc R . .
H11C H 0.8824 0.2711 0.0740 0.095 Uiso 1 1 calc R . .
C12 C 0.8781(2) 0.3756(2) 0.01632(18) 0.0656(10) Uani 1 1 d . . .
H12A H 0.8620 0.3286 -0.0170 0.098 Uiso 1 1 calc R . .
H12B H 0.9280 0.3956 0.0213 0.098 Uiso 1 1 calc R . .
H12C H 0.8521 0.4066 0.0015 0.098 Uiso 1 1 calc R . .
C13 C 0.66200(14) 0.41441(16) 0.17721(15) 0.0420(6) Uani 1 1 d . . .
H13 H 0.6970 0.4618 0.1978 0.050 Uiso 1 1 calc R . .
C14 C 0.6541(2) 0.3813(2) 0.23266(18) 0.0649(9) Uani 1 1 d . . .
H14A H 0.6196 0.3349 0.2140 0.097 Uiso 1 1 calc R . .
H14B H 0.6385 0.4120 0.2668 0.097 Uiso 1 1 calc R . .
H14C H 0.6991 0.3758 0.2530 0.097 Uiso 1 1 calc R . .
C15 C 0.5930(2) 0.4260(2) 0.14663(19) 0.0727(11) Uani 1 1 d . . .
H15A H 0.5570 0.3805 0.1283 0.109 Uiso 1 1 calc R . .
H15B H 0.5986 0.4472 0.1107 0.109 Uiso 1 1 calc R . .
H15C H 0.5791 0.4579 0.1813 0.109 Uiso 1 1 calc R . .
C16 C 0.92431(14) 0.53863(13) 0.33465(12) 0.0327(5) Uani 1 1 d . . .
C17 C 0.99621(14) 0.55460(14) 0.34052(13) 0.0363(6) Uani 1 1 d . . .
C18 C 1.04055(17) 0.57361(16) 0.40461(15) 0.0487(7) Uani 1 1 d . . .
H18 H 1.0896 0.5864 0.4102 0.058 Uiso 1 1 calc R . .
C19 C 1.01434(19) 0.57407(18) 0.45940(16) 0.0571(9) Uani 1 1 d . . .
H19 H 1.0453 0.5872 0.5025 0.068 Uiso 1 1 calc R . .
C20 C 0.94409(19) 0.55585(17) 0.45264(14) 0.0511(8) Uani 1 1 d . . .
H20 H 0.9270 0.5558 0.4912 0.061 Uiso 1 1 calc R . .
C21 C 0.89666(15) 0.53724(14) 0.39017(13) 0.0382(6) Uani 1 1 d . . .
C22 C 1.02620(15) 0.54364(15) 0.27962(15) 0.0406(6) Uani 1 1 d . . .
H22 H 0.9936 0.5521 0.2432 0.049 Uiso 1 1 calc R . .
C23 C 1.0268(2) 0.46574(19) 0.2556(2) 0.0675(10) Uani 1 1 d . . .
H23A H 1.0584 0.4557 0.2904 0.101 Uiso 1 1 calc R . .
H23B H 1.0428 0.4571 0.2145 0.101 Uiso 1 1 calc R . .
H23C H 0.9796 0.4349 0.2468 0.101 Uiso 1 1 calc R . .
C24 C 1.09781(18) 0.5938(2) 0.2910(2) 0.0658(10) Uani 1 1 d . . .
H24A H 1.0962 0.6428 0.3081 0.099 Uiso 1 1 calc R . .
H24B H 1.1114 0.5871 0.2486 0.099 Uiso 1 1 calc R . .
H24C H 1.1319 0.5839 0.3236 0.099 Uiso 1 1 calc R . .
C25 C 0.81945(16) 0.51098(16) 0.38566(14) 0.0432(7) Uani 1 1 d . . .
H25 H 0.7928 0.5099 0.3409 0.052 Uiso 1 1 calc R . .
C26 C 0.80204(19) 0.43494(18) 0.38998(17) 0.0563(8) Uani 1 1 d . . .
H26A H 0.8146 0.4040 0.3535 0.084 Uiso 1 1 calc R . .
H26B H 0.7520 0.4180 0.3861 0.084 Uiso 1 1 calc R . .
H26C H 0.8284 0.4344 0.4331 0.084 Uiso 1 1 calc R . .
C27 C 0.7950(2) 0.5583(2) 0.43941(17) 0.0614(9) Uani 1 1 d . . .
H27A H 0.8144 0.5539 0.4833 0.092 Uiso 1 1 calc R . .
H27B H 0.7440 0.5436 0.4292 0.092 Uiso 1 1 calc R . .
H27C H 0.8110 0.6076 0.4401 0.092 Uiso 1 1 calc R . .
C28 C 1.0112(3) 0.5997(3) 0.1186(2) 0.0905(16) Uani 1 1 d . . .
H28A H 1.0448 0.6386 0.1554 0.136 Uiso 1 1 calc R . .
H28B H 1.0343 0.5833 0.0836 0.136 Uiso 1 1 calc R . .
H28C H 0.9933 0.5607 0.1355 0.136 Uiso 1 1 calc R . .
C29 C 0.8865(3) 0.5571(2) 0.0049(2) 0.0875(14) Uani 1 1 d . . .
H29A H 0.8522 0.5229 0.0161 0.131 Uiso 1 1 calc R . .
H29B H 0.9185 0.5335 -0.0147 0.131 Uiso 1 1 calc R . .
H29C H 0.8624 0.5762 -0.0275 0.131 Uiso 1 1 calc R . .
C30 C 0.97638(19) 0.7072(2) 0.05467(18) 0.0622(9) Uani 1 1 d . . .
H30A H 0.9395 0.7261 0.0361 0.093 Uiso 1 1 calc R . .
H30B H 1.0001 0.6909 0.0202 0.093 Uiso 1 1 calc R . .
H30C H 1.0101 0.7444 0.0928 0.093 Uiso 1 1 calc R . .
C31 C 0.74188(16) 0.65498(18) 0.14375(16) 0.0485(7) Uani 1 1 d . . .
H31A H 0.7276 0.6031 0.1274 0.073 Uiso 1 1 calc R . .
H31B H 0.7040 0.6729 0.1254 0.073 Uiso 1 1 calc R . .
H31C H 0.7524 0.6709 0.1928 0.073 Uiso 1 1 calc R . .
C32 C 0.78680(17) 0.6653(2) 0.02235(16) 0.0566(8) Uani 1 1 d . . .
H32A H 0.8239 0.6846 0.0029 0.085 Uiso 1 1 calc R . .
H32B H 0.7476 0.6851 0.0125 0.085 Uiso 1 1 calc R . .
H32C H 0.7710 0.6137 0.0030 0.085 Uiso 1 1 calc R . .
C33 C 0.84473(17) 0.78867(17) 0.14600(18) 0.0532(8) Uani 1 1 d . . .
H33A H 0.8597 0.8055 0.1950 0.080 Uiso 1 1 calc R . .
H33B H 0.8039 0.8043 0.1309 0.080 Uiso 1 1 calc R . .
H33C H 0.8827 0.8081 0.1276 0.080 Uiso 1 1 calc R . .
C34 C 0.95976(19) 0.89125(17) 0.3552(2) 0.0651(10) Uani 1 1 d . . .
H34A H 0.9267 0.8997 0.3205 0.098 Uiso 1 1 calc R . .
H34B H 1.0032 0.9297 0.3700 0.098 Uiso 1 1 calc R . .
H34C H 0.9397 0.8895 0.3933 0.098 Uiso 1 1 calc R . .
C35 C 1.02332(16) 0.82032(17) 0.25353(16) 0.0507(7) Uani 1 1 d . . .
H35A H 1.0492 0.7853 0.2429 0.076 Uiso 1 1 calc R . .
H35B H 1.0557 0.8680 0.2698 0.076 Uiso 1 1 calc R . .
H35C H 0.9885 0.8160 0.2132 0.076 Uiso 1 1 calc R . .
C36 C 1.04360(16) 0.79325(18) 0.38849(16) 0.0514(8) Uani 1 1 d . . .
H36A H 1.0210 0.7836 0.4233 0.077 Uiso 1 1 calc R . .
H36B H 1.0822 0.8367 0.4080 0.077 Uiso 1 1 calc R . .
H36C H 1.0616 0.7536 0.3700 0.077 Uiso 1 1 calc R . .
C37 C 0.87260(18) 0.7573(2) 0.42265(15) 0.0574(9) Uani 1 1 d . . .
H37A H 0.9013 0.7270 0.4342 0.086 Uiso 1 1 calc R . .
H37B H 0.8335 0.7522 0.4436 0.086 Uiso 1 1 calc R . .
H37C H 0.9009 0.8068 0.4389 0.086 Uiso 1 1 calc R . .
C38 C 0.78487(17) 0.79144(17) 0.31127(17) 0.0511(8) Uani 1 1 d . . .
H38A H 0.8157 0.8393 0.3222 0.077 Uiso 1 1 calc R . .
H38B H 0.7510 0.7920 0.3386 0.077 Uiso 1 1 calc R . .
H38C H 0.7601 0.7748 0.2637 0.077 Uiso 1 1 calc R . .
C39 C 0.77676(15) 0.64063(16) 0.31018(15) 0.0433(7) Uani 1 1 d . . .
H39A H 0.7513 0.6237 0.2629 0.065 Uiso 1 1 calc R . .
H39B H 0.7436 0.6435 0.3382 0.065 Uiso 1 1 calc R . .
H39C H 0.8031 0.6077 0.3196 0.065 Uiso 1 1 calc R . .
Ge1A Ge 0.356678(13) 0.129808(14) 0.349928(12) 0.02895(7) Uani 1 1 d . . .
N1A N 0.29936(11) -0.03029(11) 0.16380(10) 0.0300(4) Uani 1 1 d . . .
N2A N 0.34191(10) -0.02276(11) 0.26426(10) 0.0283(4) Uani 1 1 d . . .
N3A N 0.24485(11) 0.23628(11) 0.23821(11) 0.0330(5) Uani 1 1 d . . .
N4A N 0.34568(11) 0.25487(11) 0.29886(11) 0.0325(5) Uani 1 1 d . . .
N5A N 0.29353(11) 0.11289(13) 0.40934(10) 0.0360(5) Uani 1 1 d . . .
Si1A Si 0.33969(5) 0.13126(6) 0.49089(4) 0.0552(2) Uani 1 1 d . . .
Si2A Si 0.20494(4) 0.10226(5) 0.39019(4) 0.04016(18) Uani 1 1 d . . .
C1A C 0.32779(13) -0.06798(14) 0.20089(13) 0.0329(5) Uani 1 1 d . . .
C2A C 0.29593(13) 0.03449(13) 0.20357(12) 0.0303(5) Uani 1 1 d . . .
C3A C 0.32246(13) 0.04110(13) 0.26888(12) 0.0287(5) Uani 1 1 d . . .
C4A C 0.27006(14) -0.05564(13) 0.09248(12) 0.0342(6) Uani 1 1 d . . .
C5A C 0.31276(16) -0.04362(15) 0.04994(14) 0.0433(7) Uani 1 1 d . . .
C6A C 0.2814(2) -0.06763(18) -0.01875(15) 0.0563(8) Uani 1 1 d . . .
H6A H 0.3092 -0.0610 -0.0491 0.068 Uiso 1 1 calc R . .
C7A C 0.2115(2) -0.10041(19) -0.04333(16) 0.0604(9) Uani 1 1 d . . .
H7A H 0.1914 -0.1159 -0.0903 0.073 Uiso 1 1 calc R . .
C8A C 0.17001(18) -0.11105(16) -0.00029(15) 0.0503(8) Uani 1 1 d . . .
H8A H 0.1215 -0.1336 -0.0180 0.060 Uiso 1 1 calc R . .
C9A C 0.19816(15) -0.08922(14) 0.06858(13) 0.0389(6) Uani 1 1 d . . .
C10A C 0.39017(18) -0.00754(17) 0.07641(16) 0.0527(8) Uani 1 1 d . . .
H10A H 0.3987 0.0189 0.1249 0.063 Uiso 1 1 calc R . .
C11A C 0.4308(2) -0.0627(2) 0.0722(2) 0.0729(11) Uani 1 1 d . . .
H11D H 0.4145 -0.0949 0.0970 0.109 Uiso 1 1 calc R . .
H11E H 0.4806 -0.0390 0.0916 0.109 Uiso 1 1 calc R . .
H11F H 0.4234 -0.0898 0.0252 0.109 Uiso 1 1 calc R . .
C12A C 0.4163(2) 0.0460(2) 0.0413(2) 0.0794(12) Uani 1 1 d . . .
H12D H 0.4101 0.0214 -0.0061 0.119 Uiso 1 1 calc R . .
H12E H 0.4659 0.0699 0.0623 0.119 Uiso 1 1 calc R . .
H12F H 0.3898 0.0810 0.0453 0.119 Uiso 1 1 calc R . .
C13A C 0.15373(15) -0.10294(16) 0.11640(15) 0.0438(7) Uani 1 1 d . . .
H13A H 0.1754 -0.0649 0.1602 0.053 Uiso 1 1 calc R . .
C14A C 0.15556(17) -0.17330(18) 0.12844(18) 0.0559(8) Uani 1 1 d . . .
H14D H 0.1338 -0.2118 0.0865 0.084 Uiso 1 1 calc R . .
H14E H 0.1300 -0.1803 0.1621 0.084 Uiso 1 1 calc R . .
H14F H 0.2041 -0.1730 0.1445 0.084 Uiso 1 1 calc R . .
C15A C 0.07866(18) -0.1010(2) 0.0934(2) 0.0633(9) Uani 1 1 d . . .
H15D H 0.0786 -0.0557 0.0851 0.095 Uiso 1 1 calc R . .
H15E H 0.0543 -0.1061 0.1282 0.095 Uiso 1 1 calc R . .
H15F H 0.0549 -0.1398 0.0520 0.095 Uiso 1 1 calc R . .
C16A C 0.37396(13) -0.04168(14) 0.32111(12) 0.0318(5) Uani 1 1 d . . .
C17A C 0.44591(14) -0.01362(15) 0.34895(14) 0.0379(6) Uani 1 1 d . . .
C18A C 0.47563(16) -0.03553(18) 0.40174(16) 0.0499(7) Uani 1 1 d . . .
H18A H 0.5243 -0.0173 0.4218 0.060 Uiso 1 1 calc R . .
C19A C 0.43567(18) -0.08304(19) 0.42532(17) 0.0561(8) Uani 1 1 d . . .
H19A H 0.4570 -0.0974 0.4611 0.067 Uiso 1 1 calc R . .
C20A C 0.36539(16) -0.10966(18) 0.39743(16) 0.0492(7) Uani 1 1 d . . .
H20A H 0.3384 -0.1421 0.4144 0.059 Uiso 1 1 calc R . .
C21A C 0.33264(14) -0.08994(15) 0.34449(14) 0.0379(6) Uani 1 1 d . . .
C22A C 0.49096(14) 0.03492(15) 0.32067(15) 0.0415(6) Uani 1 1 d . . .
H22A H 0.4607 0.0603 0.2995 0.050 Uiso 1 1 calc R . .
C23A C 0.5163(2) -0.0083(2) 0.2655(2) 0.0767(12) Uani 1 1 d . . .
H23D H 0.5464 -0.0338 0.2845 0.115 Uiso 1 1 calc R . .
H23E H 0.5427 0.0235 0.2454 0.115 Uiso 1 1 calc R . .
H23F H 0.4761 -0.0423 0.2311 0.115 Uiso 1 1 calc R . .
C24A C 0.55211(19) 0.0913(2) 0.3736(2) 0.0730(11) Uani 1 1 d . . .
H24D H 0.5344 0.1196 0.4076 0.109 Uiso 1 1 calc R . .
H24E H 0.5776 0.1223 0.3523 0.109 Uiso 1 1 calc R . .
H24F H 0.5835 0.0683 0.3948 0.109 Uiso 1 1 calc R . .
C25A C 0.25420(14) -0.11985(16) 0.31660(15) 0.0431(7) Uani 1 1 d . . .
H25A H 0.2398 -0.1021 0.2781 0.052 Uiso 1 1 calc R . .
C26A C 0.23193(18) -0.20004(19) 0.29177(19) 0.0608(9) Uani 1 1 d . . .
H26D H 0.2560 -0.2166 0.2576 0.091 Uiso 1 1 calc R . .
H26E H 0.1814 -0.2170 0.2723 0.091 Uiso 1 1 calc R . .
H26F H 0.2440 -0.2184 0.3293 0.091 Uiso 1 1 calc R . .
C27A C 0.21777(18) -0.0929(2) 0.3708(2) 0.0635(9) Uani 1 1 d . . .
H27D H 0.2295 -0.1118 0.4080 0.095 Uiso 1 1 calc R . .
H27E H 0.1672 -0.1086 0.3518 0.095 Uiso 1 1 calc R . .
H27F H 0.2334 -0.0411 0.3871 0.095 Uiso 1 1 calc R . .
C28A C 0.30741(14) 0.28641(15) 0.26173(14) 0.0386(6) Uani 1 1 d . . .
C29A C 0.24559(14) 0.17720(14) 0.25948(12) 0.0306(5) Uani 1 1 d . . .
C30A C 0.30890(13) 0.18702(13) 0.29903(12) 0.0284(5) Uani 1 1 d . . .
C31A C 0.18518(14) 0.24288(14) 0.19457(14) 0.0367(6) Uani 1 1 d . . .
C32A C 0.16809(16) 0.20598(16) 0.12647(14) 0.0433(7) Uani 1 1 d . . .
C33A C 0.10987(19) 0.21309(19) 0.08553(16) 0.0578(9) Uani 1 1 d . . .
H33D H 0.0969 0.1885 0.0389 0.069 Uiso 1 1 calc R . .
C34A C 0.0710(2) 0.2552(2) 0.11182(18) 0.0661(10) Uani 1 1 d . . .
H34D H 0.0319 0.2600 0.0831 0.079 Uiso 1 1 calc R . .
C35A C 0.08821(19) 0.2906(2) 0.17930(17) 0.0582(9) Uani 1 1 d . . .
H35D H 0.0603 0.3190 0.1966 0.070 Uiso 1 1 calc R . .
C36A C 0.14589(16) 0.28562(16) 0.22273(15) 0.0432(7) Uani 1 1 d . . .
C37A C 0.21079(18) 0.15915(16) 0.09666(14) 0.0483(7) Uani 1 1 d . . .
H37D H 0.2500 0.1618 0.1341 0.058 Uiso 1 1 calc R . .
C38A C 0.1678(3) 0.0827(2) 0.0677(2) 0.0866(14) Uani 1 1 d . . .
H38D H 0.1466 0.0681 0.1016 0.130 Uiso 1 1 calc R . .
H38E H 0.1979 0.0528 0.0544 0.130 Uiso 1 1 calc R . .
H38F H 0.1311 0.0775 0.0285 0.130 Uiso 1 1 calc R . .
C39A C 0.2430(3) 0.1858(3) 0.0455(2) 0.0888(15) Uani 1 1 d . . .
H39D H 0.2059 0.1828 0.0075 0.133 Uiso 1 1 calc R . .
H39E H 0.2728 0.1566 0.0298 0.133 Uiso 1 1 calc R . .
H39F H 0.2711 0.2351 0.0664 0.133 Uiso 1 1 calc R . .
C40A C 0.16501(16) 0.32499(16) 0.29673(15) 0.0441(7) Uani 1 1 d . . .
H40A H 0.1994 0.3050 0.3200 0.053 Uiso 1 1 calc R . .
C41A C 0.10161(18) 0.31616(19) 0.32677(17) 0.0549(8) Uani 1 1 d . . .
H41A H 0.0682 0.3378 0.3065 0.082 Uiso 1 1 calc R . .
H41B H 0.1169 0.3393 0.3753 0.082 Uiso 1 1 calc R . .
H41C H 0.0793 0.2657 0.3177 0.082 Uiso 1 1 calc R . .
C42A C 0.1999(2) 0.40386(19) 0.30985(19) 0.0625(9) Uani 1 1 d . . .
H42A H 0.2444 0.4093 0.2973 0.094 Uiso 1 1 calc R . .
H42B H 0.2083 0.4292 0.3575 0.094 Uiso 1 1 calc R . .
H42C H 0.1694 0.4234 0.2831 0.094 Uiso 1 1 calc R . .
C43A C 0.41806(14) 0.29077(14) 0.33229(14) 0.0385(6) Uani 1 1 d . . .
C44A C 0.43391(17) 0.34422(17) 0.39311(16) 0.0505(7) Uani 1 1 d . . .
C45A C 0.5042(2) 0.3807(2) 0.42256(19) 0.0664(10) Uani 1 1 d . . .
H45A H 0.5168 0.4179 0.4636 0.080 Uiso 1 1 calc R . .
C46A C 0.55532(19) 0.3635(2) 0.3929(2) 0.0699(11) Uani 1 1 d . . .
H46A H 0.6028 0.3891 0.4134 0.084 Uiso 1 1 calc R . .
C47A C 0.53828(17) 0.30925(19) 0.33348(18) 0.0569(8) Uani 1 1 d . . .
H47A H 0.5743 0.2975 0.3140 0.068 Uiso 1 1 calc R . .
C48A C 0.46935(15) 0.27174(16) 0.30182(15) 0.0427(6) Uani 1 1 d . . .
C49A C 0.45056(16) 0.21443(16) 0.23546(16) 0.0454(7) Uani 1 1 d . . .
H49A H 0.4075 0.1784 0.2338 0.054 Uiso 1 1 calc R . .
C50A C 0.50718(18) 0.17603(19) 0.2263(2) 0.0611(9) Uani 1 1 d . . .
H50A H 0.5479 0.2082 0.2209 0.092 Uiso 1 1 calc R . .
H50B H 0.4888 0.1345 0.1863 0.092 Uiso 1 1 calc R . .
H50C H 0.5209 0.1609 0.2657 0.092 Uiso 1 1 calc R . .
C51A C 0.4332(2) 0.2440(2) 0.17744(17) 0.0643(9) Uani 1 1 d . . .
H51A H 0.3948 0.2653 0.1820 0.096 Uiso 1 1 calc R . .
H51B H 0.4195 0.2056 0.1350 0.096 Uiso 1 1 calc R . .
H51C H 0.4743 0.2800 0.1780 0.096 Uiso 1 1 calc R . .
C52A C 0.3785(2) 0.36361(19) 0.42662(17) 0.0601(9) Uani 1 1 d . . .
H52A H 0.3331 0.3270 0.4025 0.072 Uiso 1 1 calc R . .
C53A C 0.3944(5) 0.3651(6) 0.4988(4) 0.200(5) Uani 1 1 d . . .
H53A H 0.3880 0.4085 0.5266 0.299 Uiso 1 1 calc R . .
H53B H 0.4428 0.3640 0.5130 0.299 Uiso 1 1 calc R . .
H53C H 0.3629 0.3238 0.5037 0.299 Uiso 1 1 calc R . .
C54A C 0.3701(3) 0.4337(3) 0.4237(4) 0.117(2) Uani 1 1 d . . .
H54A H 0.4137 0.4705 0.4482 0.175 Uiso 1 1 calc R . .
H54B H 0.3325 0.4436 0.4442 0.175 Uiso 1 1 calc R . .
H54C H 0.3586 0.4333 0.3769 0.175 Uiso 1 1 calc R . .
C55A C 0.43542(19) 0.1664(3) 0.50530(17) 0.0834(14) Uani 1 1 d . . .
H55A H 0.4533 0.1308 0.4787 0.125 Uiso 1 1 calc R . .
H55B H 0.4579 0.1775 0.5529 0.125 Uiso 1 1 calc R . .
H55C H 0.4455 0.2094 0.4918 0.125 Uiso 1 1 calc R . .
C56A C 0.3303(3) 0.0513(3) 0.5207(2) 0.0897(15) Uani 1 1 d . . .
H56A H 0.2810 0.0307 0.5175 0.135 Uiso 1 1 calc R . .
H56B H 0.3572 0.0652 0.5674 0.135 Uiso 1 1 calc R . .
H56C H 0.3478 0.0164 0.4927 0.135 Uiso 1 1 calc R . .
C57A C 0.3148(2) 0.2005(3) 0.55156(19) 0.0929(16) Uani 1 1 d . . .
H57A H 0.3118 0.2398 0.5334 0.139 Uiso 1 1 calc R . .
H57B H 0.3502 0.2182 0.5944 0.139 Uiso 1 1 calc R . .
H57C H 0.2695 0.1797 0.5585 0.139 Uiso 1 1 calc R . .
C58A C 0.15859(16) 0.03822(18) 0.30471(16) 0.0495(7) Uani 1 1 d . . .
H58A H 0.1898 0.0401 0.2748 0.074 Uiso 1 1 calc R . .
H58B H 0.1169 0.0511 0.2867 0.074 Uiso 1 1 calc R . .
H58C H 0.1450 -0.0098 0.3081 0.074 Uiso 1 1 calc R . .
C59A C 0.15930(18) 0.0644(2) 0.44829(18) 0.0582(9) Uani 1 1 d . . .
H59A H 0.1639 0.0166 0.4440 0.087 Uiso 1 1 calc R . .
H59B H 0.1098 0.0624 0.4363 0.087 Uiso 1 1 calc R . .
H59C H 0.1805 0.0946 0.4946 0.087 Uiso 1 1 calc R . .
C60A C 0.18255(18) 0.18842(19) 0.39768(17) 0.0534(8) Uani 1 1 d . . .
H60A H 0.1894 0.2139 0.4450 0.080 Uiso 1 1 calc R . .
H60B H 0.1338 0.1790 0.3739 0.080 Uiso 1 1 calc R . .
H60C H 0.2128 0.2173 0.3780 0.080 Uiso 1 1 calc R . .
K1 K 0.81965(3) 0.12807(3) 0.29969(3) 0.03942(14) Uani 1 1 d . . .
O101 O 0.91666(11) 0.12490(11) 0.41023(10) 0.0465(5) Uani 1 1 d . . .
O102 O 0.94052(11) 0.24098(10) 0.35812(9) 0.0438(5) Uani 1 1 d . . .
O103 O 0.82441(10) 0.25470(10) 0.27182(10) 0.0418(4) Uani 1 1 d . . .
O104 O 0.71826(10) 0.13255(10) 0.19120(9) 0.0405(4) Uani 1 1 d . . .
O105 O 0.69716(10) 0.01877(10) 0.24408(10) 0.0436(5) Uani 1 1 d . . .
O106 O 0.80675(11) 0.00317(11) 0.33677(10) 0.0477(5) Uani 1 1 d . . .
C101 C 0.98411(17) 0.16855(18) 0.41634(16) 0.0533(8) Uani 1 1 d . . .
H10B H 1.0012 0.1499 0.3768 0.064 Uiso 1 1 calc R . .
H10C H 1.0173 0.1689 0.4568 0.064 Uiso 1 1 calc R . .
C102 C 0.97914(18) 0.24190(18) 0.42142(15) 0.0529(8) Uani 1 1 d . . .
H10D H 0.9554 0.2578 0.4566 0.064 Uiso 1 1 calc R . .
H10E H 1.0264 0.2750 0.4334 0.064 Uiso 1 1 calc R . .
C103 C 0.92906(16) 0.30749(15) 0.35823(15) 0.0444(7) Uani 1 1 d . . .
H10F H 0.9741 0.3446 0.3734 0.053 Uiso 1 1 calc R . .
H10G H 0.9001 0.3203 0.3894 0.053 Uiso 1 1 calc R . .
C104 C 0.89293(16) 0.30246(16) 0.28905(15) 0.0450(7) Uani 1 1 d . . .
H10H H 0.8897 0.3497 0.2869 0.054 Uiso 1 1 calc R . .
H10I H 0.9195 0.2848 0.2571 0.054 Uiso 1 1 calc R . .
C105 C 0.78559(17) 0.24947(17) 0.20724(15) 0.0493(7) Uani 1 1 d . . .
H10J H 0.8087 0.2297 0.1728 0.059 Uiso 1 1 calc R . .
H10K H 0.7832 0.2970 0.2051 0.059 Uiso 1 1 calc R . .
C106 C 0.71372(17) 0.20227(17) 0.19424(16) 0.0496(7) Uani 1 1 d . . .
H10L H 0.6920 0.2200 0.2306 0.059 Uiso 1 1 calc R . .
H10M H 0.6845 0.2017 0.1514 0.059 Uiso 1 1 calc R . .
C107 C 0.65185(15) 0.08443(16) 0.17903(15) 0.0448(7) Uani 1 1 d . . .
H10N H 0.6221 0.0812 0.1354 0.054 Uiso 1 1 calc R . .
H10O H 0.6287 0.1012 0.2145 0.054 Uiso 1 1 calc R . .
C108 C 0.66132(16) 0.01347(17) 0.17841(15) 0.0467(7) Uani 1 1 d . . .
H10P H 0.6154 -0.0222 0.1648 0.056 Uiso 1 1 calc R . .
H10Q H 0.6886 -0.0013 0.1461 0.056 Uiso 1 1 calc R . .
C109 C 0.70118(17) -0.04762(16) 0.25242(18) 0.0520(8) Uani 1 1 d . . .
H10R H 0.7283 -0.0689 0.2229 0.062 Uiso 1 1 calc R . .
H10S H 0.6538 -0.0804 0.2403 0.062 Uiso 1 1 calc R . .
C110 C 0.73572(17) -0.03584(17) 0.32341(18) 0.0537(8) Uani 1 1 d . . .
H11G H 0.7120 -0.0092 0.3531 0.064 Uiso 1 1 calc R . .
H11H H 0.7330 -0.0818 0.3320 0.064 Uiso 1 1 calc R . .
C111 C 0.84574(19) 0.01330(18) 0.40294(16) 0.0546(8) Uani 1 1 d . . .
H11I H 0.8461 -0.0331 0.4097 0.065 Uiso 1 1 calc R . .
H11J H 0.8242 0.0383 0.4362 0.065 Uiso 1 1 calc R . .
C112 C 0.91836(19) 0.05600(17) 0.41197(17) 0.0553(8) Uani 1 1 d . . .
H11K H 0.9480 0.0587 0.4554 0.066 Uiso 1 1 calc R . .
H11L H 0.9381 0.0336 0.3757 0.066 Uiso 1 1 calc R . .
K2 K 0.40582(3) 0.61195(3) 0.21848(3) 0.04509(15) Uani 1 1 d . . .
O201 O 0.35559(15) 0.47388(12) 0.21707(12) 0.0665(7) Uani 1 1 d . . .
O202 O 0.50080(14) 0.53560(13) 0.25457(12) 0.0634(6) Uani 1 1 d . . .
O203 O 0.54638(12) 0.68544(14) 0.27742(13) 0.0670(7) Uani 1 1 d . . .
O204 O 0.45626(11) 0.75013(12) 0.21533(13) 0.0578(6) Uani 1 1 d . . .
O205 O 0.31416(11) 0.68830(12) 0.18312(11) 0.0520(5) Uani 1 1 d . . .
O206 O 0.26431(12) 0.53932(13) 0.15393(11) 0.0593(6) Uani 1 1 d . . .
C201 C 0.4053(3) 0.4336(2) 0.2239(2) 0.0802(13) Uani 1 1 d . . .
H20B H 0.4164 0.4164 0.1805 0.096 Uiso 1 1 calc R . .
H20C H 0.3852 0.3920 0.2374 0.096 Uiso 1 1 calc R . .
C202 C 0.4701(3) 0.4795(2) 0.2757(2) 0.0808(13) Uani 1 1 d . . .
H20D H 0.4586 0.4981 0.3187 0.097 Uiso 1 1 calc R . .
H20E H 0.5033 0.4513 0.2829 0.097 Uiso 1 1 calc R . .
C203 C 0.5633(2) 0.5834(2) 0.3020(2) 0.0845(14) Uani 1 1 d . . .
H20F H 0.5985 0.5575 0.3097 0.101 Uiso 1 1 calc R . .
H20G H 0.5528 0.6029 0.3453 0.101 Uiso 1 1 calc R . .
C204 C 0.5912(2) 0.6417(2) 0.2760(3) 0.0836(14) Uani 1 1 d . . .
H20H H 0.6385 0.6694 0.3039 0.100 Uiso 1 1 calc R . .
H20I H 0.5944 0.6221 0.2295 0.100 Uiso 1 1 calc R . .
C205 C 0.5696(2) 0.7426(2) 0.2524(3) 0.0794(12) Uani 1 1 d . . .
H20J H 0.5699 0.7241 0.2049 0.095 Uiso 1 1 calc R . .
H20K H 0.6176 0.7703 0.2783 0.095 Uiso 1 1 calc R . .
C206 C 0.52207(19) 0.7886(2) 0.2585(2) 0.0747(11) Uani 1 1 d . . .
H20L H 0.5182 0.8036 0.3052 0.090 Uiso 1 1 calc R . .
H20M H 0.5406 0.8315 0.2461 0.090 Uiso 1 1 calc R . .
C207 C 0.4079(2) 0.79150(19) 0.2163(2) 0.0650(10) Uani 1 1 d . . .
H20N H 0.4274 0.8357 0.2065 0.078 Uiso 1 1 calc R . .
H20O H 0.3986 0.8042 0.2612 0.078 Uiso 1 1 calc R . .
C208 C 0.3427(2) 0.7498(2) 0.1654(2) 0.0644(9) Uani 1 1 d . . .
H20P H 0.3091 0.7784 0.1636 0.077 Uiso 1 1 calc R . .
H20Q H 0.3521 0.7356 0.1208 0.077 Uiso 1 1 calc R . .
C209 C 0.24827(17) 0.6473(2) 0.13922(18) 0.0640(10) Uani 1 1 d . . .
H20R H 0.2532 0.6307 0.0930 0.077 Uiso 1 1 calc R . .
H20S H 0.2152 0.6765 0.1394 0.077 Uiso 1 1 calc R . .
C210 C 0.22142(18) 0.5859(2) 0.16153(19) 0.0705(11) Uani 1 1 d . . .
H21A H 0.2206 0.6025 0.2091 0.085 Uiso 1 1 calc R . .
H21B H 0.1731 0.5605 0.1347 0.085 Uiso 1 1 calc R . .
C211 C 0.2404(2) 0.4781(2) 0.1742(2) 0.0801(13) Uani 1 1 d . . .
H21C H 0.1942 0.4493 0.1446 0.096 Uiso 1 1 calc R . .
H21D H 0.2354 0.4931 0.2206 0.096 Uiso 1 1 calc R . .
C212 C 0.2914(3) 0.4346(2) 0.1706(2) 0.0799(13) Uani 1 1 d . . .
H21E H 0.2729 0.3904 0.1810 0.096 Uiso 1 1 calc R . .
H21F H 0.2983 0.4216 0.1248 0.096 Uiso 1 1 calc R . .
O1R O 0.5869(2) 0.8260(2) 0.1169(2) 0.1278(15) Uani 1 1 d . . .
C1R C 0.5266(3) 0.7889(4) 0.0715(4) 0.148(3) Uani 1 1 d . . .
H1R1 H 0.5049 0.8205 0.0517 0.177 Uiso 1 1 calc R . .
H1R2 H 0.4936 0.7642 0.0926 0.177 Uiso 1 1 calc R . .
C2R C 0.5445(4) 0.7373(7) 0.0198(6) 0.287(9) Uani 1 1 d D . .
H2R1 H 0.5167 0.6887 0.0142 0.344 Uiso 1 1 calc R . .
H2R2 H 0.5336 0.7469 -0.0236 0.344 Uiso 1 1 calc R . .
C3R C 0.6129(4) 0.7427(4) 0.0387(4) 0.153(3) Uani 1 1 d D . .
H3R1 H 0.6351 0.7458 0.0016 0.183 Uiso 1 1 calc R . .
H3R2 H 0.6200 0.7012 0.0524 0.183 Uiso 1 1 calc R . .
C4R C 0.6414(3) 0.8057(4) 0.0937(4) 0.167(4) Uani 1 1 d . . .
H4R1 H 0.6735 0.7972 0.1299 0.200 Uiso 1 1 calc R . .
H4R2 H 0.6681 0.8436 0.0793 0.200 Uiso 1 1 calc R . .
O1S O 0.7586(2) 0.18624(16) 0.39681(15) 0.0967(10) Uani 1 1 d . . .
C1S C 0.7690(4) 0.1760(3) 0.4609(3) 0.117(2) Uani 1 1 d . . .
H1S1 H 0.8078 0.1543 0.4680 0.140 Uiso 1 1 calc R . .
H1S2 H 0.7263 0.1437 0.4638 0.140 Uiso 1 1 calc R . .
C2S C 0.7848(5) 0.2424(4) 0.5106(3) 0.137(3) Uani 1 1 d . . .
H2S1 H 0.8329 0.2551 0.5388 0.164 Uiso 1 1 calc R . .
H2S2 H 0.7520 0.2411 0.5396 0.164 Uiso 1 1 calc R . .
C3S C 0.7777(4) 0.2929(3) 0.4750(3) 0.119(2) Uani 1 1 d . . .
H3S1 H 0.8241 0.3220 0.4759 0.143 Uiso 1 1 calc R . .
H3S2 H 0.7513 0.3246 0.4949 0.143 Uiso 1 1 calc R . .
C4S C 0.7379(2) 0.2480(3) 0.4030(2) 0.0828(13) Uani 1 1 d . . .
H4S1 H 0.6869 0.2384 0.3972 0.099 Uiso 1 1 calc R . .
H4S2 H 0.7517 0.2715 0.3701 0.099 Uiso 1 1 calc R . .
O1T O 0.89408(18) 0.08144(17) 0.21127(18) 0.1020(11) Uani 1 1 d . . .
C1T C 0.8868(4) 0.0085(3) 0.1816(4) 0.142(3) Uani 1 1 d . . .
H1T1 H 0.8458 -0.0121 0.1425 0.170 Uiso 1 1 calc R . .
H1T2 H 0.8803 -0.0177 0.2144 0.170 Uiso 1 1 calc R . .
C2T C 0.9489(5) 0.0037(6) 0.1612(7) 0.218(5) Uani 1 1 d . . .
H2T1 H 0.9374 -0.0269 0.1143 0.261 Uiso 1 1 calc R . .
H2T2 H 0.9768 -0.0170 0.1900 0.261 Uiso 1 1 calc R . .
C3T C 0.9879(5) 0.0742(6) 0.1673(7) 0.207(5) Uani 1 1 d . . .
H3T1 H 0.9901 0.0786 0.1225 0.249 Uiso 1 1 calc R . .
H3T2 H 1.0360 0.0850 0.1948 0.249 Uiso 1 1 calc R . .
C4T C 0.9525(3) 0.1227(3) 0.1989(3) 0.1054(17) Uani 1 1 d . . .
H4T1 H 0.9838 0.1564 0.2414 0.127 Uiso 1 1 calc R . .
H4T2 H 0.9378 0.1499 0.1690 0.127 Uiso 1 1 calc R . .
O1U O 0.44556(17) 0.58544(16) 0.10083(14) 0.0825(8) Uani 1 1 d . . .
C1U C 0.3973(3) 0.5950(3) 0.0491(2) 0.0954(15) Uani 1 1 d . . .
H1U1 H 0.4214 0.6118 0.0173 0.115 Uiso 1 1 calc R . .
H1U2 H 0.3736 0.6301 0.0680 0.115 Uiso 1 1 calc R . .
C2U C 0.3475(3) 0.5264(3) 0.0156(2) 0.0861(13) Uani 1 1 d . . .
H2U1 H 0.3267 0.5219 -0.0316 0.103 Uiso 1 1 calc R . .
H2U2 H 0.3097 0.5186 0.0386 0.103 Uiso 1 1 calc R . .
C3U C 0.3897(2) 0.4751(2) 0.0195(3) 0.0909(15) Uani 1 1 d . . .
H3U1 H 0.4030 0.4588 -0.0229 0.109 Uiso 1 1 calc R . .
H3U2 H 0.3635 0.4334 0.0294 0.109 Uiso 1 1 calc R . .
C4U C 0.4541(3) 0.5175(3) 0.0770(2) 0.0879(14) Uani 1 1 d . . .
H4U1 H 0.4576 0.4949 0.1130 0.106 Uiso 1 1 calc R . .
H4U2 H 0.4970 0.5203 0.0608 0.106 Uiso 1 1 calc R . .
O1V O 0.3767(3) 0.6365(2) 0.3364(2) 0.166(2) Uani 1 1 d . . .
C1V C 0.3467(7) 0.5935(4) 0.3666(4) 0.204(5) Uani 1 1 d D . .
H1V1 H 0.3720 0.5573 0.3683 0.244 Uiso 1 1 calc R . .
H1V2 H 0.2983 0.5687 0.3397 0.244 Uiso 1 1 calc R . .
C2V C 0.3453(6) 0.6265(5) 0.4282(4) 0.188(4) Uani 1 1 d D . .
H2V1 H 0.3698 0.6077 0.4612 0.225 Uiso 1 1 calc R . .
H2V2 H 0.2967 0.6216 0.4321 0.225 Uiso 1 1 calc R . .
C3V C 0.3829(6) 0.7031(5) 0.4385(5) 0.216(5) Uani 1 1 d . . .
H3V1 H 0.3530 0.7344 0.4500 0.259 Uiso 1 1 calc R . .
H3V2 H 0.4266 0.7192 0.4745 0.259 Uiso 1 1 calc R . .
C4V C 0.3965(8) 0.7024(4) 0.3785(5) 0.284(9) Uani 1 1 d . . .
H4V1 H 0.3714 0.7319 0.3587 0.340 Uiso 1 1 calc R . .
H4V2 H 0.4470 0.7230 0.3850 0.340 Uiso 1 1 calc R . .
H29D H 0.2037(16) 0.1385(16) 0.2465(14) 0.040(8) Uiso 1 1 d . . .
H2A H 0.2734(15) 0.0651(16) 0.1818(14) 0.042(8) Uiso 1 1 d . . .
H2 H 0.8074(14) 0.5263(14) 0.1301(14) 0.031(7) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Ge1 N4 1.984(2) . ?
Ge1 N3 2.021(2) . ?
Ge1 C3 2.059(2) . ?
N1 C1 1.360(3) . ?
N1 C2 1.401(3) . ?
N1 C4 1.430(3) . ?
N2 C1 1.371(3) . ?
N2 C3 1.431(3) . ?
N2 C16 1.445(3) . ?
N3 Si2 1.710(2) . ?
N3 Si1 1.721(2) . ?
N4 Si4 1.717(2) . ?
N4 Si3 1.729(2) . ?
Si1 C30 1.868(3) . ?
Si1 C28 1.869(4) . ?
Si1 C29 1.883(4) . ?
Si2 C31 1.874(3) . ?
Si2 C33 1.876(3) . ?
Si2 C32 1.894(3) . ?
Si3 C35 1.876(3) . ?
Si3 C36 1.877(3) . ?
Si3 C34 1.885(3) . ?
Si4 C39 1.870(3) . ?
Si4 C38 1.882(3) . ?
Si4 C37 1.882(3) . ?
C2 C3 1.345(3) . ?
C2 H2 0.94(3) . ?
C4 C5 1.398(3) . ?
C4 C9 1.399(4) . ?
C5 C6 1.397(4) . ?
C5 C10 1.515(4) . ?
C6 C7 1.378(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(4) . ?
C8 H8 0.9500 . ?
C9 C13 1.523(4) . ?
C10 C11 1.517(4) . ?
C10 C12 1.520(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.517(4) . ?
C13 C15 1.528(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.400(4) . ?
C16 C21 1.405(4) . ?
C17 C18 1.399(4) . ?
C17 C22 1.520(4) . ?
C18 C19 1.369(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.365(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.520(4) . ?
C22 C24 1.522(4) . ?
C22 C23 1.540(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.531(4) . ?
C25 C26 1.539(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
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 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Ge1A N5A 1.999(2) . ?
Ge1A C3A 2.040(2) . ?
Ge1A C30A 2.054(2) . ?
N1A C1A 1.370(3) . ?
N1A C2A 1.399(3) . ?
N1A C4A 1.439(3) . ?
N2A C1A 1.367(3) . ?
N2A C3A 1.423(3) . ?
N2A C16A 1.448(3) . ?
N3A C28A 1.360(4) . ?
N3A C29A 1.389(3) . ?
N3A C31A 1.440(3) . ?
N4A C28A 1.375(3) . ?
N4A C30A 1.420(3) . ?
N4A C43A 1.445(3) . ?
N5A Si1A 1.722(2) . ?
N5A Si2A 1.723(2) . ?
Si1A C55A 1.858(4) . ?
Si1A C56A 1.874(5) . ?
Si1A C57A 1.882(4) . ?
Si2A C60A 1.880(3) . ?
Si2A C58A 1.882(3) . ?
Si2A C59A 1.893(3) . ?
C2A C3A 1.359(3) . ?
C2A H2A 1.00(3) . ?
C4A C5A 1.394(4) . ?
C4A C9A 1.406(4) . ?
C5A C6A 1.397(4) . ?
C5A C10A 1.514(5) . ?
C6A C7A 1.369(5) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.380(5) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.390(4) . ?
C8A H8A 0.9500 . ?
C9A C13A 1.518(4) . ?
C10A C11A 1.526(5) . ?
C10A C12A 1.527(5) . ?
C10A H10A 1.0000 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A C14A 1.523(4) . ?
C13A C15A 1.527(4) . ?
C13A H13A 1.0000 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A C21A 1.399(4) . ?
C16A C17A 1.400(4) . ?
C17A C18A 1.397(4) . ?
C17A C22A 1.512(4) . ?
C18A C19A 1.378(5) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.369(5) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.396(4) . ?
C20A H20A 0.9500 . ?
C21A C25A 1.520(4) . ?
C22A C23A 1.523(4) . ?
C22A C24A 1.531(4) . ?
C22A H22A 1.0000 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A C26A 1.516(5) . ?
C25A C27A 1.534(4) . ?
C25A H25A 1.0000 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C29A C30A 1.346(4) . ?
C29A H29D 0.96(3) . ?
C31A C32A 1.394(4) . ?
C31A C36A 1.403(4) . ?
C32A C33A 1.393(4) . ?
C32A C37A 1.523(4) . ?
C33A C34A 1.373(5) . ?
C33A H33D 0.9500 . ?
C34A C35A 1.376(5) . ?
C34A H34D 0.9500 . ?
C35A C36A 1.394(4) . ?
C35A H35D 0.9500 . ?
C36A C40A 1.511(4) . ?
C37A C38A 1.512(5) . ?
C37A C39A 1.523(5) . ?
C37A H37D 1.0000 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A C42A 1.535(5) . ?
C40A C41A 1.537(4) . ?
C40A H40A 1.0000 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A C44A 1.396(4) . ?
C43A C48A 1.398(4) . ?
C44A C45A 1.399(5) . ?
C44A C52A 1.511(5) . ?
C45A C46A 1.375(6) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.381(5) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.388(4) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.510(4) . ?
C49A C51A 1.525(5) . ?
C49A C50A 1.539(4) . ?
C49A H49A 1.0000 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A C54A 1.487(6) . ?
C52A C53A 1.504(7) . ?
C52A H52A 1.0000 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
K1 O1T 2.741(3) . ?
K1 O1S 2.751(3) . ?
K1 O103 2.7711(19) . ?
K1 O105 2.777(2) . ?
K1 O102 2.798(2) . ?
K1 O101 2.806(2) . ?
K1 O106 2.819(2) . ?
K1 O104 2.8361(19) . ?
O101 C112 1.418(4) . ?
O101 C101 1.424(4) . ?
O102 C103 1.421(3) . ?
O102 C102 1.425(3) . ?
O103 C105 1.422(3) . ?
O103 C104 1.435(3) . ?
O104 C107 1.419(3) . ?
O104 C106 1.427(3) . ?
O105 C108 1.421(4) . ?
O105 C109 1.423(3) . ?
O106 C110 1.424(4) . ?
O106 C111 1.426(4) . ?
C101 C102 1.495(5) . ?
C101 H10B 0.9900 . ?
C101 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C103 C104 1.490(4) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C104 H10I 0.9900 . ?
C105 C106 1.495(4) . ?
C105 H10J 0.9900 . ?
C105 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C106 H10M 0.9900 . ?
C107 C108 1.494(4) . ?
C107 H10N 0.9900 . ?
C107 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C108 H10Q 0.9900 . ?
C109 C110 1.482(5) . ?
C109 H10R 0.9900 . ?
C109 H10S 0.9900 . ?
C110 H11G 0.9900 . ?
C110 H11H 0.9900 . ?
C111 C112 1.490(5) . ?
C111 H11I 0.9900 . ?
C111 H11J 0.9900 . ?
C112 H11K 0.9900 . ?
C112 H11L 0.9900 . ?
K2 O1V 2.640(4) . ?
K2 O1U 2.737(3) . ?
K2 O201 2.760(2) . ?
K2 O205 2.790(2) . ?
K2 O204 2.795(2) . ?
K2 O203 2.800(2) . ?
K2 O206 2.830(2) . ?
K2 O202 2.844(2) . ?
K2 C4V 3.505(8) . ?
K2 C1U 3.510(5) . ?
O201 C212 1.412(5) . ?
O201 C201 1.441(5) . ?
O202 C202 1.395(5) . ?
O202 C203 1.440(5) . ?
O203 C204 1.404(4) . ?
O203 C205 1.422(5) . ?
O204 C206 1.405(4) . ?
O204 C207 1.426(4) . ?
O205 C209 1.422(4) . ?
O205 C208 1.429(4) . ?
O206 C210 1.420(5) . ?
O206 C211 1.434(5) . ?
C201 C202 1.496(7) . ?
C201 H20B 0.9900 . ?
C201 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C202 H20E 0.9900 . ?
C203 C204 1.480(7) . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C204 H20I 0.9900 . ?
C205 C206 1.483(5) . ?
C205 H20J 0.9900 . ?
C205 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C206 H20M 0.9900 . ?
C207 C208 1.474(5) . ?
C207 H20N 0.9900 . ?
C207 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C208 H20Q 0.9900 . ?
C209 C210 1.476(6) . ?
C209 H20R 0.9900 . ?
C209 H20S 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.502(7) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
O1R C1R 1.341(6) . ?
O1R C4R 1.394(6) . ?
C1R C2R 1.476(9) . ?
C1R H1R1 0.9900 . ?
C1R H1R2 0.9900 . ?
C2R C3R 1.346(7) . ?
C2R H2R1 0.9900 . ?
C2R H2R2 0.9900 . ?
C3R C4R 1.420(8) . ?
C3R H3R1 0.9900 . ?
C3R H3R2 0.9900 . ?
C4R H4R1 0.9900 . ?
C4R H4R2 0.9900 . ?
O1S C4S 1.393(5) . ?
O1S C1S 1.418(6) . ?
C1S C2S 1.420(8) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.438(7) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.535(7) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
O1T C4T 1.406(6) . ?
O1T C1T 1.421(6) . ?
C1T C2T 1.424(9) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
C2T C3T 1.440(12) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.447(9) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
O1U C4U 1.407(5) . ?
O1U C1U 1.419(5) . ?
C1U C2U 1.448(7) . ?
C1U H1U1 0.9900 . ?
C1U H1U2 0.9900 . ?
C2U C3U 1.497(7) . ?
C2U H2U1 0.9900 . ?
C2U H2U2 0.9900 . ?
C3U C4U 1.530(7) . ?
C3U H3U1 0.9900 . ?
C3U H3U2 0.9900 . ?
C4U H4U1 0.9900 . ?
C4U H4U2 0.9900 . ?
O1V C1V 1.321(8) . ?
O1V C4V 1.337(7) . ?
C1V C2V 1.324(8) . ?
C1V H1V1 0.9900 . ?
C1V H1V2 0.9900 . ?
C2V C3V 1.518(11) . ?
C2V H2V1 0.9900 . ?
C2V H2V2 0.9900 . ?
C3V C4V 1.355(10) . ?
C3V H3V1 0.9900 . ?
C3V H3V2 0.9900 . ?
C4V H4V1 0.9900 . ?
C4V H4V2 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
N4 Ge1 N3 102.62(9) . . ?
N4 Ge1 C3 107.27(9) . . ?
N3 Ge1 C3 94.74(9) . . ?
C1 N1 C2 112.2(2) . . ?
C1 N1 C4 123.23(19) . . ?
C2 N1 C4 124.54(19) . . ?
C1 N2 C3 114.19(19) . . ?
C1 N2 C16 119.26(19) . . ?
C3 N2 C16 126.5(2) . . ?
Si2 N3 Si1 120.09(12) . . ?
Si2 N3 Ge1 126.56(12) . . ?
Si1 N3 Ge1 111.85(11) . . ?
Si4 N4 Si3 120.10(12) . . ?
Si4 N4 Ge1 131.78(12) . . ?
Si3 N4 Ge1 104.03(10) . . ?
N3 Si1 C30 111.66(14) . . ?
N3 Si1 C28 113.49(13) . . ?
C30 Si1 C28 106.5(2) . . ?
N3 Si1 C29 114.04(17) . . ?
C30 Si1 C29 106.2(2) . . ?
C28 Si1 C29 104.3(2) . . ?
N3 Si2 C31 113.76(12) . . ?
N3 Si2 C33 114.42(13) . . ?
C31 Si2 C33 107.79(16) . . ?
N3 Si2 C32 112.94(14) . . ?
C31 Si2 C32 102.57(14) . . ?
C33 Si2 C32 104.28(16) . . ?
N4 Si3 C35 112.78(12) . . ?
N4 Si3 C36 112.14(13) . . ?
C35 Si3 C36 108.06(15) . . ?
N4 Si3 C34 113.04(14) . . ?
C35 Si3 C34 103.42(17) . . ?
C36 Si3 C34 106.84(17) . . ?
N4 Si4 C39 115.60(12) . . ?
N4 Si4 C38 111.87(13) . . ?
C39 Si4 C38 107.65(14) . . ?
N4 Si4 C37 111.70(13) . . ?
C39 Si4 C37 102.56(16) . . ?
C38 Si4 C37 106.72(16) . . ?
N1 C1 N2 101.82(19) . . ?
C3 C2 N1 109.0(2) . . ?
C3 C2 H2 128.5(16) . . ?
N1 C2 H2 122.5(16) . . ?
C2 C3 N2 102.8(2) . . ?
C2 C3 Ge1 123.72(17) . . ?
N2 C3 Ge1 129.43(17) . . ?
C5 C4 C9 122.8(2) . . ?
C5 C4 N1 118.8(2) . . ?
C9 C4 N1 118.4(2) . . ?
C6 C5 C4 117.4(3) . . ?
C6 C5 C10 120.8(2) . . ?
C4 C5 C10 121.8(2) . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 117.3(2) . . ?
C8 C9 C13 121.6(2) . . ?
C4 C9 C13 121.1(2) . . ?
C5 C10 C11 111.8(2) . . ?
C5 C10 C12 112.5(2) . . ?
C11 C10 C12 109.5(3) . . ?
C5 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C9 110.1(3) . . ?
C14 C13 C15 110.2(3) . . ?
C9 C13 C15 113.3(3) . . ?
C14 C13 H13 107.7 . . ?
C9 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 121.7(2) . . ?
C17 C16 N2 118.3(2) . . ?
C21 C16 N2 119.8(2) . . ?
C18 C17 C16 117.8(3) . . ?
C18 C17 C22 119.7(3) . . ?
C16 C17 C22 122.1(2) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 121.5(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 117.3(3) . . ?
C20 C21 C25 118.3(3) . . ?
C16 C21 C25 124.1(2) . . ?
C17 C22 C24 114.2(3) . . ?
C17 C22 C23 108.6(3) . . ?
C24 C22 C23 111.4(3) . . ?
C17 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
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 . . ?
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 . . ?
C21 C25 C27 113.4(3) . . ?
C21 C25 C26 109.9(2) . . ?
C27 C25 C26 109.6(3) . . ?
C21 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si4 C37 H37A 109.5 . . ?
Si4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si4 C38 H38A 109.5 . . ?
Si4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si4 C39 H39A 109.5 . . ?
Si4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5A Ge1A C3A 104.96(10) . . ?
N5A Ge1A C30A 100.88(9) . . ?
C3A Ge1A C30A 92.53(9) . . ?
C1A N1A C2A 112.5(2) . . ?
C1A N1A C4A 125.0(2) . . ?
C2A N1A C4A 122.3(2) . . ?
C1A N2A C3A 115.5(2) . . ?
C1A N2A C16A 120.0(2) . . ?
C3A N2A C16A 124.5(2) . . ?
C28A N3A C29A 112.4(2) . . ?
C28A N3A C31A 123.7(2) . . ?
C29A N3A C31A 123.8(2) . . ?
C28A N4A C30A 114.9(2) . . ?
C28A N4A C43A 119.4(2) . . ?
C30A N4A C43A 125.7(2) . . ?
Si1A N5A Si2A 120.58(12) . . ?
Si1A N5A Ge1A 111.67(12) . . ?
Si2A N5A Ge1A 126.05(11) . . ?
N5A Si1A C55A 114.04(14) . . ?
N5A Si1A C56A 113.24(18) . . ?
C55A Si1A C56A 103.7(2) . . ?
N5A Si1A C57A 112.75(16) . . ?
C55A Si1A C57A 104.5(2) . . ?
C56A Si1A C57A 107.8(2) . . ?
N5A Si2A C60A 112.67(14) . . ?
N5A Si2A C58A 112.84(13) . . ?
C60A Si2A C58A 109.45(15) . . ?
N5A Si2A C59A 113.73(13) . . ?
C60A Si2A C59A 103.63(15) . . ?
C58A Si2A C59A 103.78(16) . . ?
N2A C1A N1A 100.9(2) . . ?
C3A C2A N1A 108.7(2) . . ?
C3A C2A H2A 132.0(17) . . ?
N1A C2A H2A 119.2(16) . . ?
C2A C3A N2A 102.3(2) . . ?
C2A C3A Ge1A 129.15(18) . . ?
N2A C3A Ge1A 125.78(17) . . ?
C5A C4A C9A 122.5(2) . . ?
C5A C4A N1A 119.4(2) . . ?
C9A C4A N1A 118.1(2) . . ?
C4A C5A C6A 117.2(3) . . ?
C4A C5A C10A 121.9(3) . . ?
C6A C5A C10A 121.0(3) . . ?
C7A C6A C5A 121.5(3) . . ?
C7A C6A H6A 119.2 . . ?
C5A C6A H6A 119.2 . . ?
C6A C7A C8A 120.4(3) . . ?
C6A C7A H7A 119.8 . . ?
C8A C7A H7A 119.8 . . ?
C7A C8A C9A 121.0(3) . . ?
C7A C8A H8A 119.5 . . ?
C9A C8A H8A 119.5 . . ?
C8A C9A C4A 117.5(3) . . ?
C8A C9A C13A 121.6(3) . . ?
C4A C9A C13A 120.9(2) . . ?
C5A C10A C11A 110.1(3) . . ?
C5A C10A C12A 112.9(3) . . ?
C11A C10A C12A 111.3(3) . . ?
C5A C10A H10A 107.4 . . ?
C11A C10A H10A 107.4 . . ?
C12A C10A H10A 107.4 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C9A C13A C14A 109.5(2) . . ?
C9A C13A C15A 113.9(3) . . ?
C14A C13A C15A 110.7(3) . . ?
C9A C13A H13A 107.5 . . ?
C14A C13A H13A 107.5 . . ?
C15A C13A H13A 107.5 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C21A C16A C17A 122.1(2) . . ?
C21A C16A N2A 118.9(2) . . ?
C17A C16A N2A 118.9(2) . . ?
C18A C17A C16A 117.4(3) . . ?
C18A C17A C22A 120.7(3) . . ?
C16A C17A C22A 121.8(2) . . ?
C19A C18A C17A 121.2(3) . . ?
C19A C18A H18A 119.4 . . ?
C17A C18A H18A 119.4 . . ?
C20A C19A C18A 120.3(3) . . ?
C20A C19A H19A 119.8 . . ?
C18A C19A H19A 119.8 . . ?
C19A C20A C21A 121.1(3) . . ?
C19A C20A H20A 119.4 . . ?
C21A C20A H20A 119.4 . . ?
C20A C21A C16A 117.8(3) . . ?
C20A C21A C25A 118.8(2) . . ?
C16A C21A C25A 123.4(2) . . ?
C17A C22A C23A 110.2(2) . . ?
C17A C22A C24A 113.8(3) . . ?
C23A C22A C24A 111.0(3) . . ?
C17A C22A H22A 107.2 . . ?
C23A C22A H22A 107.2 . . ?
C24A C22A H22A 107.2 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C26A C25A C21A 112.2(2) . . ?
C26A C25A C27A 110.3(3) . . ?
C21A C25A C27A 109.2(3) . . ?
C26A C25A H25A 108.3 . . ?
C21A C25A H25A 108.3 . . ?
C27A C25A H25A 108.3 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
N3A C28A N4A 101.0(2) . . ?
C30A C29A N3A 109.4(2) . . ?
C30A C29A H29D 130.8(17) . . ?
N3A C29A H29D 119.7(17) . . ?
C29A C30A N4A 102.2(2) . . ?
C29A C30A Ge1A 136.45(19) . . ?
N4A C30A Ge1A 121.28(17) . . ?
C32A C31A C36A 122.6(2) . . ?
C32A C31A N3A 119.0(2) . . ?
C36A C31A N3A 118.4(2) . . ?
C33A C32A C31A 117.7(3) . . ?
C33A C32A C37A 120.2(3) . . ?
C31A C32A C37A 122.1(2) . . ?
C34A C33A C32A 120.7(3) . . ?
C34A C33A H33D 119.6 . . ?
C32A C33A H33D 119.6 . . ?
C33A C34A C35A 120.8(3) . . ?
C33A C34A H34D 119.6 . . ?
C35A C34A H34D 119.6 . . ?
C34A C35A C36A 121.1(3) . . ?
C34A C35A H35D 119.4 . . ?
C36A C35A H35D 119.4 . . ?
C35A C36A C31A 117.0(3) . . ?
C35A C36A C40A 121.1(3) . . ?
C31A C36A C40A 121.9(2) . . ?
C38A C37A C39A 112.0(3) . . ?
C38A C37A C32A 111.0(3) . . ?
C39A C37A C32A 111.6(3) . . ?
C38A C37A H37D 107.3 . . ?
C39A C37A H37D 107.3 . . ?
C32A C37A H37D 107.3 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C36A C40A C42A 110.7(3) . . ?
C36A C40A C41A 112.2(3) . . ?
C42A C40A C41A 110.1(3) . . ?
C36A C40A H40A 107.9 . . ?
C42A C40A H40A 107.9 . . ?
C41A C40A H40A 107.9 . . ?
C40A C41A H41A 109.5 . . ?
C40A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C40A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40A C42A H42A 109.5 . . ?
C40A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C40A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C44A C43A C48A 122.6(3) . . ?
C44A C43A N4A 118.6(3) . . ?
C48A C43A N4A 118.8(2) . . ?
C43A C44A C45A 117.4(3) . . ?
C43A C44A C52A 122.5(3) . . ?
C45A C44A C52A 120.2(3) . . ?
C46A C45A C44A 120.9(3) . . ?
C46A C45A H45A 119.6 . . ?
C44A C45A H45A 119.6 . . ?
C45A C46A C47A 120.5(3) . . ?
C45A C46A H46A 119.7 . . ?
C47A C46A H46A 119.7 . . ?
C46A C47A C48A 121.0(3) . . ?
C46A C47A H47A 119.5 . . ?
C48A C47A H47A 119.5 . . ?
C47A C48A C43A 117.6(3) . . ?
C47A C48A C49A 120.9(3) . . ?
C43A C48A C49A 121.4(3) . . ?
C48A C49A C51A 110.8(3) . . ?
C48A C49A C50A 113.4(3) . . ?
C51A C49A C50A 110.1(3) . . ?
C48A C49A H49A 107.4 . . ?
C51A C49A H49A 107.4 . . ?
C50A C49A H49A 107.4 . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49A C51A H51A 109.5 . . ?
C49A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C49A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C54A C52A C53A 108.5(5) . . ?
C54A C52A C44A 111.8(4) . . ?
C53A C52A C44A 111.8(4) . . ?
C54A C52A H52A 108.2 . . ?
C53A C52A H52A 108.2 . . ?
C44A C52A H52A 108.2 . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C52A C54A H54A 109.5 . . ?
C52A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C52A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
Si1A C55A H55A 109.5 . . ?
Si1A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
Si1A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
Si1A C56A H56A 109.5 . . ?
Si1A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
Si1A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
Si1A C57A H57A 109.5 . . ?
Si1A C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
Si1A C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
Si2A C58A H58A 109.5 . . ?
Si2A C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
Si2A C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
Si2A C59A H59A 109.5 . . ?
Si2A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
Si2A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
Si2A C60A H60A 109.5 . . ?
Si2A C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
Si2A C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
O1T K1 O1S 173.56(11) . . ?
O1T K1 O103 95.43(9) . . ?
O1S K1 O103 82.30(8) . . ?
O1T K1 O105 98.14(8) . . ?
O1S K1 O105 88.24(9) . . ?
O103 K1 O105 118.12(6) . . ?
O1T K1 O102 83.75(8) . . ?
O1S K1 O102 89.89(9) . . ?
O103 K1 O102 60.97(6) . . ?
O105 K1 O102 178.03(6) . . ?
O1T K1 O101 93.09(10) . . ?
O1S K1 O101 82.89(9) . . ?
O103 K1 O101 119.70(6) . . ?
O105 K1 O101 119.41(6) . . ?
O102 K1 O101 60.91(6) . . ?
O1T K1 O106 90.22(9) . . ?
O1S K1 O106 92.11(8) . . ?
O103 K1 O106 174.35(6) . . ?
O105 K1 O106 60.61(6) . . ?
O102 K1 O106 120.09(6) . . ?
O101 K1 O106 60.02(6) . . ?
O1T K1 O104 89.07(10) . . ?
O1S K1 O104 94.98(9) . . ?
O103 K1 O104 60.24(6) . . ?
O105 K1 O104 59.97(6) . . ?
O102 K1 O104 119.62(6) . . ?
O101 K1 O104 177.82(6) . . ?
O106 K1 O104 119.80(6) . . ?
C112 O101 C101 111.8(2) . . ?
C112 O101 K1 114.57(17) . . ?
C101 O101 K1 110.84(16) . . ?
C103 O102 C102 112.9(2) . . ?
C103 O102 K1 113.01(16) . . ?
C102 O102 K1 114.79(17) . . ?
C105 O103 C104 111.7(2) . . ?
C105 O103 K1 116.09(16) . . ?
C104 O103 K1 114.79(16) . . ?
C107 O104 C106 112.1(2) . . ?
C107 O104 K1 114.06(15) . . ?
C106 O104 K1 113.61(16) . . ?
C108 O105 C109 113.4(2) . . ?
C108 O105 K1 115.27(16) . . ?
C109 O105 K1 115.28(17) . . ?
C110 O106 C111 113.0(2) . . ?
C110 O106 K1 111.86(16) . . ?
C111 O106 K1 114.29(17) . . ?
O101 C101 C102 108.5(3) . . ?
O101 C101 H10B 110.0 . . ?
C102 C101 H10B 110.0 . . ?
O101 C101 H10C 110.0 . . ?
C102 C101 H10C 110.0 . . ?
H10B C101 H10C 108.4 . . ?
O102 C102 C101 108.0(2) . . ?
O102 C102 H10D 110.1 . . ?
C101 C102 H10D 110.1 . . ?
O102 C102 H10E 110.1 . . ?
C101 C102 H10E 110.1 . . ?
H10D C102 H10E 108.4 . . ?
O102 C103 C104 108.8(2) . . ?
O102 C103 H10F 109.9 . . ?
C104 C103 H10F 109.9 . . ?
O102 C103 H10G 109.9 . . ?
C104 C103 H10G 109.9 . . ?
H10F C103 H10G 108.3 . . ?
O103 C104 C103 108.5(2) . . ?
O103 C104 H10H 110.0 . . ?
C103 C104 H10H 110.0 . . ?
O103 C104 H10I 110.0 . . ?
C103 C104 H10I 110.0 . . ?
H10H C104 H10I 108.4 . . ?
O103 C105 C106 108.8(2) . . ?
O103 C105 H10J 109.9 . . ?
C106 C105 H10J 109.9 . . ?
O103 C105 H10K 109.9 . . ?
C106 C105 H10K 109.9 . . ?
H10J C105 H10K 108.3 . . ?
O104 C106 C105 108.7(2) . . ?
O104 C106 H10L 109.9 . . ?
C105 C106 H10L 109.9 . . ?
O104 C106 H10M 109.9 . . ?
C105 C106 H10M 109.9 . . ?
H10L C106 H10M 108.3 . . ?
O104 C107 C108 108.7(2) . . ?
O104 C107 H10N 109.9 . . ?
C108 C107 H10N 109.9 . . ?
O104 C107 H10O 109.9 . . ?
C108 C107 H10O 109.9 . . ?
H10N C107 H10O 108.3 . . ?
O105 C108 C107 107.9(2) . . ?
O105 C108 H10P 110.1 . . ?
C107 C108 H10P 110.1 . . ?
O105 C108 H10Q 110.1 . . ?
C107 C108 H10Q 110.1 . . ?
H10P C108 H10Q 108.4 . . ?
O105 C109 C110 108.4(3) . . ?
O105 C109 H10R 110.0 . . ?
C110 C109 H10R 110.0 . . ?
O105 C109 H10S 110.0 . . ?
C110 C109 H10S 110.0 . . ?
H10R C109 H10S 108.4 . . ?
O106 C110 C109 108.8(3) . . ?
O106 C110 H11G 109.9 . . ?
C109 C110 H11G 109.9 . . ?
O106 C110 H11H 109.9 . . ?
C109 C110 H11H 109.9 . . ?
H11G C110 H11H 108.3 . . ?
O106 C111 C112 108.5(3) . . ?
O106 C111 H11I 110.0 . . ?
C112 C111 H11I 110.0 . . ?
O106 C111 H11J 110.0 . . ?
C112 C111 H11J 110.0 . . ?
H11I C111 H11J 108.4 . . ?
O101 C112 C111 108.4(3) . . ?
O101 C112 H11K 110.0 . . ?
C111 C112 H11K 110.0 . . ?
O101 C112 H11L 110.0 . . ?
C111 C112 H11L 110.0 . . ?
H11K C112 H11L 108.4 . . ?
O1V K2 O1U 175.61(16) . . ?
O1V K2 O201 81.04(11) . . ?
O1U K2 O201 98.47(8) . . ?
O1V K2 O205 87.93(15) . . ?
O1U K2 O205 96.04(8) . . ?
O201 K2 O205 120.46(8) . . ?
O1V K2 O204 100.81(11) . . ?
O1U K2 O204 79.73(8) . . ?
O201 K2 O204 178.09(8) . . ?
O205 K2 O204 59.33(7) . . ?
O1V K2 O203 91.48(15) . . ?
O1U K2 O203 85.01(9) . . ?
O201 K2 O203 120.41(8) . . ?
O205 K2 O203 118.18(7) . . ?
O204 K2 O203 60.20(7) . . ?
O1V K2 O206 90.66(14) . . ?
O1U K2 O206 92.91(8) . . ?
O201 K2 O206 61.13(8) . . ?
O205 K2 O206 60.71(7) . . ?
O204 K2 O206 118.18(7) . . ?
O203 K2 O206 177.56(8) . . ?
O1V K2 O202 92.33(15) . . ?
O1U K2 O202 83.68(8) . . ?
O201 K2 O202 60.30(8) . . ?
O205 K2 O202 179.23(8) . . ?
O204 K2 O202 119.91(8) . . ?
O203 K2 O202 61.10(8) . . ?
O206 K2 O202 120.00(8) . . ?
O1V K2 C4V 19.30(15) . . ?
O1U K2 C4V 160.07(16) . . ?
O201 K2 C4V 100.14(15) . . ?
O205 K2 C4V 80.6(3) . . ?
O204 K2 C4V 81.72(15) . . ?
O203 K2 C4V 79.5(2) . . ?
O206 K2 C4V 102.3(3) . . ?
O202 K2 C4V 99.4(3) . . ?
O1V K2 C1U 162.23(17) . . ?
O1U K2 C1U 22.12(11) . . ?
O201 K2 C1U 102.97(10) . . ?
O205 K2 C1U 75.06(10) . . ?
O204 K2 C1U 75.12(10) . . ?
O203 K2 C1U 100.98(12) . . ?
O206 K2 C1U 76.68(11) . . ?
O202 K2 C1U 104.74(10) . . ?
C4V K2 C1U 152.6(2) . . ?
C212 O201 C201 113.8(3) . . ?
C212 O201 K2 116.3(2) . . ?
C201 O201 K2 117.4(2) . . ?
C202 O202 C203 113.6(3) . . ?
C202 O202 K2 112.4(2) . . ?
C203 O202 K2 110.18(19) . . ?
C204 O203 C205 112.0(3) . . ?
C204 O203 K2 113.8(2) . . ?
C205 O203 K2 112.7(2) . . ?
C206 O204 C207 112.1(3) . . ?
C206 O204 K2 115.9(2) . . ?
C207 O204 K2 116.1(2) . . ?
C209 O205 C208 112.3(3) . . ?
C209 O205 K2 115.7(2) . . ?
C208 O205 K2 116.75(18) . . ?
C210 O206 C211 112.8(3) . . ?
C210 O206 K2 111.2(2) . . ?
C211 O206 K2 112.2(2) . . ?
O201 C201 C202 109.3(3) . . ?
O201 C201 H20B 109.8 . . ?
C202 C201 H20B 109.8 . . ?
O201 C201 H20C 109.8 . . ?
C202 C201 H20C 109.8 . . ?
H20B C201 H20C 108.3 . . ?
O202 C202 C201 109.7(3) . . ?
O202 C202 H20D 109.7 . . ?
C201 C202 H20D 109.7 . . ?
O202 C202 H20E 109.7 . . ?
C201 C202 H20E 109.7 . . ?
H20D C202 H20E 108.2 . . ?
O202 C203 C204 109.7(3) . . ?
O202 C203 H20F 109.7 . . ?
C204 C203 H20F 109.7 . . ?
O202 C203 H20G 109.7 . . ?
C204 C203 H20G 109.7 . . ?
H20F C203 H20G 108.2 . . ?
O203 C204 C203 108.7(4) . . ?
O203 C204 H20H 109.9 . . ?
C203 C204 H20H 109.9 . . ?
O203 C204 H20I 109.9 . . ?
C203 C204 H20I 109.9 . . ?
H20H C204 H20I 108.3 . . ?
O203 C205 C206 109.2(3) . . ?
O203 C205 H20J 109.8 . . ?
C206 C205 H20J 109.8 . . ?
O203 C205 H20K 109.8 . . ?
C206 C205 H20K 109.8 . . ?
H20J C205 H20K 108.3 . . ?
O204 C206 C205 108.4(3) . . ?
O204 C206 H20L 110.0 . . ?
C205 C206 H20L 110.0 . . ?
O204 C206 H20M 110.0 . . ?
C205 C206 H20M 110.0 . . ?
H20L C206 H20M 108.4 . . ?
O204 C207 C208 108.6(3) . . ?
O204 C207 H20N 110.0 . . ?
C208 C207 H20N 110.0 . . ?
O204 C207 H20O 110.0 . . ?
C208 C207 H20O 110.0 . . ?
H20N C207 H20O 108.3 . . ?
O205 C208 C207 108.4(3) . . ?
O205 C208 H20P 110.0 . . ?
C207 C208 H20P 110.0 . . ?
O205 C208 H20Q 110.0 . . ?
C207 C208 H20Q 110.0 . . ?
H20P C208 H20Q 108.4 . . ?
O205 C209 C210 109.2(3) . . ?
O205 C209 H20R 109.8 . . ?
C210 C209 H20R 109.8 . . ?
O205 C209 H20S 109.8 . . ?
C210 C209 H20S 109.8 . . ?
H20R C209 H20S 108.3 . . ?
O206 C210 C209 110.2(3) . . ?
O206 C210 H21A 109.6 . . ?
C209 C210 H21A 109.6 . . ?
O206 C210 H21B 109.6 . . ?
C209 C210 H21B 109.6 . . ?
H21A C210 H21B 108.1 . . ?
O206 C211 C212 110.0(3) . . ?
O206 C211 H21C 109.7 . . ?
C212 C211 H21C 109.7 . . ?
O206 C211 H21D 109.7 . . ?
C212 C211 H21D 109.7 . . ?
H21C C211 H21D 108.2 . . ?
O201 C212 C211 109.4(3) . . ?
O201 C212 H21E 109.8 . . ?
C211 C212 H21E 109.8 . . ?
O201 C212 H21F 109.8 . . ?
C211 C212 H21F 109.8 . . ?
H21E C212 H21F 108.2 . . ?
C1R O1R C4R 108.9(5) . . ?
O1R C1R C2R 105.9(5) . . ?
O1R C1R H1R1 110.5 . . ?
C2R C1R H1R1 110.5 . . ?
O1R C1R H1R2 110.5 . . ?
C2R C1R H1R2 110.5 . . ?
H1R1 C1R H1R2 108.7 . . ?
C3R C2R C1R 109.0(6) . . ?
C3R C2R H2R1 109.9 . . ?
C1R C2R H2R1 109.9 . . ?
C3R C2R H2R2 109.9 . . ?
C1R C2R H2R2 109.9 . . ?
H2R1 C2R H2R2 108.3 . . ?
C2R C3R C4R 105.6(6) . . ?
C2R C3R H3R1 110.6 . . ?
C4R C3R H3R1 110.6 . . ?
C2R C3R H3R2 110.6 . . ?
C4R C3R H3R2 110.6 . . ?
H3R1 C3R H3R2 108.8 . . ?
O1R C4R C3R 108.5(5) . . ?
O1R C4R H4R1 110.0 . . ?
C3R C4R H4R1 110.0 . . ?
O1R C4R H4R2 110.0 . . ?
C3R C4R H4R2 110.0 . . ?
H4R1 C4R H4R2 108.4 . . ?
C4S O1S C1S 106.9(3) . . ?
C4S O1S K1 125.4(3) . . ?
C1S O1S K1 123.3(3) . . ?
O1S C1S C2S 109.0(4) . . ?
O1S C1S H1S1 109.9 . . ?
C2S C1S H1S1 109.9 . . ?
O1S C1S H1S2 109.9 . . ?
C2S C1S H1S2 109.9 . . ?
H1S1 C1S H1S2 108.3 . . ?
C1S C2S C3S 106.0(5) . . ?
C1S C2S H2S1 110.5 . . ?
C3S C2S H2S1 110.5 . . ?
C1S C2S H2S2 110.5 . . ?
C3S C2S H2S2 110.5 . . ?
H2S1 C2S H2S2 108.7 . . ?
C2S C3S C4S 104.9(5) . . ?
C2S C3S H3S1 110.8 . . ?
C4S C3S H3S1 110.8 . . ?
C2S C3S H3S2 110.8 . . ?
C4S C3S H3S2 110.8 . . ?
H3S1 C3S H3S2 108.8 . . ?
O1S C4S C3S 102.2(4) . . ?
O1S C4S H4S1 111.3 . . ?
C3S C4S H4S1 111.3 . . ?
O1S C4S H4S2 111.3 . . ?
C3S C4S H4S2 111.3 . . ?
H4S1 C4S H4S2 109.2 . . ?
C4T O1T C1T 109.8(4) . . ?
C4T O1T K1 126.4(3) . . ?
C1T O1T K1 122.6(3) . . ?
O1T C1T C2T 107.0(6) . . ?
O1T C1T H1T1 110.3 . . ?
C2T C1T H1T1 110.3 . . ?
O1T C1T H1T2 110.3 . . ?
C2T C1T H1T2 110.3 . . ?
H1T1 C1T H1T2 108.6 . . ?
C1T C2T C3T 107.6(7) . . ?
C1T C2T H2T1 110.2 . . ?
C3T C2T H2T1 110.2 . . ?
C1T C2T H2T2 110.2 . . ?
C3T C2T H2T2 110.2 . . ?
H2T1 C2T H2T2 108.5 . . ?
C2T C3T C4T 107.6(6) . . ?
C2T C3T H3T1 110.2 . . ?
C4T C3T H3T1 110.2 . . ?
C2T C3T H3T2 110.2 . . ?
C4T C3T H3T2 110.2 . . ?
H3T1 C3T H3T2 108.5 . . ?
O1T C4T C3T 106.8(6) . . ?
O1T C4T H4T1 110.4 . . ?
C3T C4T H4T1 110.4 . . ?
O1T C4T H4T2 110.4 . . ?
C3T C4T H4T2 110.4 . . ?
H4T1 C4T H4T2 108.6 . . ?
C4U O1U C1U 107.4(3) . . ?
C4U O1U K2 115.1(3) . . ?
C1U O1U K2 111.3(3) . . ?
O1U C1U C2U 106.0(4) . . ?
O1U C1U K2 46.6(2) . . ?
C2U C1U K2 102.3(3) . . ?
O1U C1U H1U1 110.5 . . ?
C2U C1U H1U1 110.5 . . ?
K2 C1U H1U1 145.1 . . ?
O1U C1U H1U2 110.5 . . ?
C2U C1U H1U2 110.5 . . ?
K2 C1U H1U2 68.9 . . ?
H1U1 C1U H1U2 108.7 . . ?
C1U C2U C3U 104.1(4) . . ?
C1U C2U H2U1 110.9 . . ?
C3U C2U H2U1 110.9 . . ?
C1U C2U H2U2 110.9 . . ?
C3U C2U H2U2 110.9 . . ?
H2U1 C2U H2U2 109.0 . . ?
C2U C3U C4U 103.9(4) . . ?
C2U C3U H3U1 111.0 . . ?
C4U C3U H3U1 111.0 . . ?
C2U C3U H3U2 111.0 . . ?
C4U C3U H3U2 111.0 . . ?
H3U1 C3U H3U2 109.0 . . ?
O1U C4U C3U 106.4(4) . . ?
O1U C4U H4U1 110.5 . . ?
C3U C4U H4U1 110.5 . . ?
O1U C4U H4U2 110.5 . . ?
C3U C4U H4U2 110.5 . . ?
H4U1 C4U H4U2 108.6 . . ?
C1V O1V C4V 108.2(5) . . ?
C1V O1V K2 131.8(4) . . ?
C4V O1V K2 120.0(4) . . ?
O1V C1V C2V 113.3(7) . . ?
O1V C1V H1V1 108.9 . . ?
C2V C1V H1V1 108.9 . . ?
O1V C1V H1V2 108.9 . . ?
C2V C1V H1V2 108.9 . . ?
H1V1 C1V H1V2 107.7 . . ?
C1V C2V C3V 103.5(7) . . ?
C1V C2V H2V1 111.1 . . ?
C3V C2V H2V1 111.1 . . ?
C1V C2V H2V2 111.1 . . ?
C3V C2V H2V2 111.1 . . ?
H2V1 C2V H2V2 109.0 . . ?
C4V C3V C2V 103.8(6) . . ?
C4V C3V H3V1 111.0 . . ?
C2V C3V H3V1 111.0 . . ?
C4V C3V H3V2 111.0 . . ?
C2V C3V H3V2 111.0 . . ?
H3V1 C3V H3V2 109.0 . . ?
O1V C4V C3V 111.0(7) . . ?
C3V C4V K2 151.3(6) . . ?
O1V C4V H4V1 109.4 . . ?
C3V C4V H4V1 109.4 . . ?
K2 C4V H4V1 89.6 . . ?
O1V C4V H4V2 109.4 . . ?
C3V C4V H4V2 109.4 . . ?
K2 C4V H4V2 83.3 . . ?
H4V1 C4V H4V2 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.058
_database_code_depnum_ccdc_archive 'CCDC 994658'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 [K(18-crown-6)(THF)2][{C[N(2,6-iPr2C6H3)]2(CH)C}2Ge[N(SiMe3)2]]*THF
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C60 H88 Ge N5 Si2, C20 H40 K O8, C4 H8 O'
_chemical_formula_sum            'C84 H136 Ge K N5 O9 Si2'
_chemical_formula_weight         1527.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2441(1)
_cell_length_b                   17.9105(2)
_cell_length_c                   20.1807(2)
_cell_angle_alpha                78.741(1)
_cell_angle_beta                 71.387(1)
_cell_angle_gamma                89.273(1)
_cell_volume                     4443.00(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    38167
_cell_measurement_theta_min      5.097
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1652
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8336
_exptl_absorpt_correction_T_max  0.8871
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean .
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            35110
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         5.11
_diffrn_reflns_theta_max         27.50
_reflns_number_total             20161
_reflns_number_gt                16229
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_cell_refinement       
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_reduction        
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0580P)²+2.7684P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20161
_refine_ls_number_parameters     964
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1266
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.845239(15) 0.675331(11) 0.274384(10) 0.02385(6) Uani 1 1 d . . .
C1 C 1.13368(17) 0.73938(12) 0.10204(11) 0.0352(5) Uani 1 1 d . . .
N1 N 1.09504(12) 0.81030(9) 0.10121(8) 0.0254(3) Uani 1 1 d . . .
C2 C 0.99468(15) 0.80982(11) 0.15219(10) 0.0255(4) Uani 1 1 d . . .
C3 C 0.96405(14) 0.73697(11) 0.18807(10) 0.0247(4) Uani 1 1 d . . .
N2 N 1.05230(13) 0.69618(9) 0.15504(9) 0.0323(4) Uani 1 1 d . . .
C4 C 1.15846(15) 0.87609(11) 0.05468(10) 0.0276(4) Uani 1 1 d . . .
C5 C 1.15563(17) 0.89732(13) -0.01533(11) 0.0354(5) Uani 1 1 d . . .
C6 C 1.22588(19) 0.95688(14) -0.06116(13) 0.0458(6) Uani 1 1 d . . .
H6 H 1.2254 0.9725 -0.1088 0.055 Uiso 1 1 calc R . .
C7 C 1.29565(19) 0.99332(14) -0.03867(14) 0.0477(6) Uani 1 1 d . . .
H7 H 1.3446 1.0324 -0.0712 0.057 Uiso 1 1 calc R . .
C8 C 1.29481(18) 0.97324(13) 0.03126(14) 0.0428(5) Uani 1 1 d . . .
H8 H 1.3419 0.9999 0.0466 0.051 Uiso 1 1 calc R . .
C9 C 1.22583(16) 0.91449(11) 0.07964(11) 0.0315(4) Uani 1 1 d . . .
C10 C 1.0771(2) 0.85981(16) -0.04111(12) 0.0464(6) Uani 1 1 d . . .
H10 H 1.0406 0.8149 -0.0031 0.056 Uiso 1 1 calc R . .
C11 C 1.1317(3) 0.8310(2) -0.10968(15) 0.0645(8) Uani 1 1 d . . .
H11A H 1.0780 0.8068 -0.1238 0.097 Uiso 1 1 calc R . .
H11B H 1.1834 0.7938 -0.1015 0.097 Uiso 1 1 calc R . .
H11C H 1.1686 0.8740 -0.1477 0.097 Uiso 1 1 calc R . .
C12 C 0.9918(3) 0.9155(2) -0.05128(19) 0.0723(9) Uani 1 1 d . . .
H12A H 0.9573 0.9330 -0.0067 0.108 Uiso 1 1 calc R . .
H12B H 0.9383 0.8897 -0.0643 0.108 Uiso 1 1 calc R . .
H12C H 1.0254 0.9594 -0.0893 0.108 Uiso 1 1 calc R . .
C13 C 1.22413(17) 0.89471(13) 0.15656(12) 0.0357(5) Uani 1 1 d . . .
H13 H 1.1806 0.8457 0.1796 0.043 Uiso 1 1 calc R . .
C14 C 1.3357(2) 0.8827(2) 0.16227(16) 0.0591(7) Uani 1 1 d . . .
H14A H 1.3309 0.8698 0.2127 0.089 Uiso 1 1 calc R . .
H14B H 1.3807 0.9295 0.1390 0.089 Uiso 1 1 calc R . .
H14C H 1.3670 0.8409 0.1388 0.089 Uiso 1 1 calc R . .
C15 C 1.1697(2) 0.95589(16) 0.19674(15) 0.0532(6) Uani 1 1 d . . .
H15A H 1.1692 0.9425 0.2463 0.080 Uiso 1 1 calc R . .
H15B H 1.0962 0.9593 0.1959 0.080 Uiso 1 1 calc R . .
H15C H 1.2088 1.0052 0.1738 0.080 Uiso 1 1 calc R . .
C16 C 1.06163(18) 0.61490(12) 0.17529(14) 0.0470(6) Uani 1 1 d . . .
C17 C 1.0179(2) 0.56651(15) 0.14441(19) 0.0617(9) Uani 1 1 d . . .
C18 C 1.0343(3) 0.48757(18) 0.1624(3) 0.0897(15) Uani 1 1 d . . .
H18 H 1.0065 0.4523 0.1422 0.108 Uiso 1 1 calc R . .
C19 C 1.0894(3) 0.46173(19) 0.2083(3) 0.1000(17) Uani 1 1 d . . .
H19 H 1.1006 0.4088 0.2187 0.120 Uiso 1 1 calc R . .
C20 C 1.1288(2) 0.51021(16) 0.2395(2) 0.0806(12) Uani 1 1 d . . .
H20 H 1.1649 0.4903 0.2723 0.097 Uiso 1 1 calc R . .
C21 C 1.1170(2) 0.58899(14) 0.22385(16) 0.0563(8) Uani 1 1 d . . .
C22 C 0.9568(2) 0.59730(19) 0.09441(19) 0.0717(10) Uani 1 1 d . . .
H22 H 0.9176 0.6412 0.1124 0.086 Uiso 1 1 calc R . .
C23 C 1.0311(3) 0.6292(3) 0.0182(2) 0.0987(15) Uani 1 1 d . . .
H23A H 0.9883 0.6486 -0.0124 0.148 Uiso 1 1 calc R . .
H23B H 1.0745 0.5885 -0.0005 0.148 Uiso 1 1 calc R . .
H23C H 1.0779 0.6707 0.0190 0.148 Uiso 1 1 calc R . .
C24 C 0.8723(3) 0.5407(3) 0.0910(3) 0.1061(17) Uani 1 1 d . . .
H24A H 0.8377 0.5652 0.0567 0.159 Uiso 1 1 calc R . .
H24B H 0.8186 0.5257 0.1383 0.159 Uiso 1 1 calc R . .
H24C H 0.9070 0.4954 0.0759 0.159 Uiso 1 1 calc R . .
C25 C 1.1639(2) 0.64190(16) 0.25640(16) 0.0564(7) Uani 1 1 d . . .
H25 H 1.1256 0.6903 0.2533 0.068 Uiso 1 1 calc R . .
C26 C 1.2819(3) 0.6617(2) 0.21479(19) 0.0729(9) Uani 1 1 d . . .
H26A H 1.3102 0.6969 0.2369 0.109 Uiso 1 1 calc R . .
H26B H 1.2898 0.6859 0.1653 0.109 Uiso 1 1 calc R . .
H26C H 1.3213 0.6150 0.2154 0.109 Uiso 1 1 calc R . .
C27 C 1.1499(3) 0.6110(2) 0.33601(19) 0.0871(12) Uani 1 1 d . . .
H27A H 1.1815 0.6482 0.3543 0.131 Uiso 1 1 calc R . .
H27B H 1.1857 0.5629 0.3410 0.131 Uiso 1 1 calc R . .
H27C H 1.0738 0.6021 0.3632 0.131 Uiso 1 1 calc R . .
C28 C 0.83943(15) 0.78150(11) 0.44838(10) 0.0280(4) Uani 1 1 d . . .
N3 N 0.92001(13) 0.82326(10) 0.39356(8) 0.0277(3) Uani 1 1 d . . .
C29 C 0.93045(15) 0.80433(12) 0.32786(10) 0.0273(4) Uani 1 1 d . . .
C30 C 0.85488(14) 0.74853(11) 0.33807(9) 0.0242(4) Uani 1 1 d . . .
N4 N 0.80253(12) 0.73582(9) 0.41275(8) 0.0241(3) Uani 1 1 d . . .
C31 C 0.97994(17) 0.88579(13) 0.40083(10) 0.0343(5) Uani 1 1 d . . .
C32 C 1.07772(17) 0.87203(15) 0.41315(11) 0.0420(5) Uani 1 1 d . . .
C33 C 1.1327(2) 0.93452(19) 0.42074(13) 0.0552(7) Uani 1 1 d . . .
H33 H 1.1985 0.9272 0.4300 0.066 Uiso 1 1 calc R . .
C34 C 1.0941(2) 1.00576(19) 0.41513(15) 0.0613(8) Uani 1 1 d . . .
H34 H 1.1327 1.0470 0.4209 0.074 Uiso 1 1 calc R . .
C35 C 0.9998(2) 1.01819(16) 0.40116(14) 0.0528(7) Uani 1 1 d . . .
H35 H 0.9745 1.0682 0.3966 0.063 Uiso 1 1 calc R . .
C36 C 0.94016(18) 0.95820(13) 0.39347(12) 0.0394(5) Uani 1 1 d . . .
C37 C 1.11887(18) 0.79281(17) 0.42077(14) 0.0497(6) Uani 1 1 d . . .
H37 H 1.0888 0.7639 0.3931 0.060 Uiso 1 1 calc R . .
C38 C 1.2405(2) 0.7925(3) 0.3910(2) 0.0925(13) Uani 1 1 d . . .
H38A H 1.2625 0.7398 0.3969 0.139 Uiso 1 1 calc R . .
H38B H 1.2723 0.8211 0.4168 0.139 Uiso 1 1 calc R . .
H38C H 1.2646 0.8164 0.3401 0.139 Uiso 1 1 calc R . .
C39 C 1.0787(3) 0.7517(2) 0.49872(17) 0.0725(9) Uani 1 1 d . . .
H39A H 1.0007 0.7523 0.5169 0.109 Uiso 1 1 calc R . .
H39B H 1.1097 0.7775 0.5269 0.109 Uiso 1 1 calc R . .
H39C H 1.0999 0.6988 0.5025 0.109 Uiso 1 1 calc R . .
C40 C 0.8366(2) 0.97309(13) 0.37762(13) 0.0431(5) Uani 1 1 d . . .
H40 H 0.8052 0.9230 0.3766 0.052 Uiso 1 1 calc R . .
C41 C 0.8553(3) 1.02489(17) 0.30448(16) 0.0601(7) Uani 1 1 d . . .
H41A H 0.7869 1.0330 0.2957 0.090 Uiso 1 1 calc R . .
H41B H 0.9029 1.0008 0.2674 0.090 Uiso 1 1 calc R . .
H41C H 0.8881 1.0740 0.3034 0.090 Uiso 1 1 calc R . .
C42 C 0.7561(3) 1.00615(18) 0.43633(17) 0.0636(8) Uani 1 1 d . . .
H42A H 0.6896 1.0144 0.4250 0.095 Uiso 1 1 calc R . .
H42B H 0.7855 1.0548 0.4394 0.095 Uiso 1 1 calc R . .
H42C H 0.7416 0.9704 0.4822 0.095 Uiso 1 1 calc R . .
C43 C 0.71271(15) 0.68270(11) 0.45048(10) 0.0272(4) Uani 1 1 d . . .
C44 C 0.73055(18) 0.60498(12) 0.46945(10) 0.0333(4) Uani 1 1 d . . .
C45 C 0.6416(2) 0.55551(13) 0.50804(12) 0.0428(5) Uani 1 1 d . . .
H45 H 0.6512 0.5027 0.5214 0.051 Uiso 1 1 calc R . .
C46 C 0.5405(2) 0.58164(14) 0.52707(12) 0.0460(6) Uani 1 1 d . . .
H46 H 0.4812 0.5469 0.5535 0.055 Uiso 1 1 calc R . .
C47 C 0.52454(18) 0.65819(15) 0.50794(12) 0.0417(5) Uani 1 1 d . . .
H47 H 0.4542 0.6755 0.5214 0.050 Uiso 1 1 calc R . .
C48 C 0.61037(16) 0.71068(12) 0.46902(11) 0.0316(4) Uani 1 1 d . . .
C49 C 0.8426(2) 0.57661(12) 0.45268(12) 0.0393(5) Uani 1 1 d . . .
H49 H 0.8883 0.6116 0.4085 0.047 Uiso 1 1 calc R . .
C50 C 0.8877(2) 0.58226(16) 0.51217(15) 0.0542(7) Uani 1 1 d . . .
H50A H 0.9602 0.5641 0.5004 0.081 Uiso 1 1 calc R . .
H50B H 0.8424 0.5508 0.5571 0.081 Uiso 1 1 calc R . .
H50C H 0.8895 0.6355 0.5173 0.081 Uiso 1 1 calc R . .
C51 C 0.8506(3) 0.49605(16) 0.43736(18) 0.0652(8) Uani 1 1 d . . .
H51A H 0.9249 0.4816 0.4266 0.098 Uiso 1 1 calc R . .
H51B H 0.8266 0.4947 0.3964 0.098 Uiso 1 1 calc R . .
H51C H 0.8055 0.4602 0.4793 0.098 Uiso 1 1 calc R . .
C52 C 0.59151(17) 0.79465(13) 0.45025(12) 0.0389(5) Uani 1 1 d . . .
H52 H 0.6585 0.8202 0.4139 0.047 Uiso 1 1 calc R . .
C53 C 0.5691(3) 0.83052(16) 0.51588(17) 0.0616(7) Uani 1 1 d . . .
H53A H 0.6277 0.8213 0.5357 0.092 Uiso 1 1 calc R . .
H53B H 0.5023 0.8077 0.5519 0.092 Uiso 1 1 calc R . .
H53C H 0.5628 0.8855 0.5022 0.092 Uiso 1 1 calc R . .
C54 C 0.5023(2) 0.80822(19) 0.41782(18) 0.0654(8) Uani 1 1 d . . .
H54A H 0.4927 0.8631 0.4066 0.098 Uiso 1 1 calc R . .
H54B H 0.4359 0.7825 0.4520 0.098 Uiso 1 1 calc R . .
H54C H 0.5206 0.7879 0.3740 0.098 Uiso 1 1 calc R . .
N5 N 0.71270(13) 0.70098(10) 0.25016(9) 0.0302(4) Uani 1 1 d . . .
Si1 Si 0.69628(5) 0.78763(4) 0.20151(3) 0.03481(14) Uani 1 1 d . . .
C55 C 0.73798(19) 0.87015(13) 0.23292(13) 0.0405(5) Uani 1 1 d . . .
H55A H 0.7004 0.8653 0.2841 0.061 Uiso 1 1 calc R . .
H55B H 0.7203 0.9178 0.2067 0.061 Uiso 1 1 calc R . .
H55C H 0.8151 0.8705 0.2244 0.061 Uiso 1 1 calc R . .
C56 C 0.5531(2) 0.80542(17) 0.20766(16) 0.0544(7) Uani 1 1 d . . .
H56A H 0.5238 0.7644 0.1923 0.082 Uiso 1 1 calc R . .
H56B H 0.5500 0.8544 0.1768 0.082 Uiso 1 1 calc R . .
H56C H 0.5113 0.8067 0.2571 0.082 Uiso 1 1 calc R . .
C57 C 0.7671(2) 0.79543(16) 0.10349(12) 0.0467(6) Uani 1 1 d . . .
H57A H 0.7449 0.7517 0.0879 0.070 Uiso 1 1 calc R . .
H57B H 0.8444 0.7959 0.0945 0.070 Uiso 1 1 calc R . .
H57C H 0.7492 0.8427 0.0769 0.070 Uiso 1 1 calc R . .
Si2 Si 0.62713(5) 0.62334(4) 0.26415(3) 0.03717(14) Uani 1 1 d . . .
C58 C 0.49306(19) 0.62747(17) 0.33226(14) 0.0500(6) Uani 1 1 d . . .
H58A H 0.4600 0.6744 0.3178 0.075 Uiso 1 1 calc R . .
H58B H 0.5018 0.6269 0.3788 0.075 Uiso 1 1 calc R . .
H58C H 0.4474 0.5833 0.3358 0.075 Uiso 1 1 calc R . .
C59 C 0.6000(2) 0.61095(19) 0.18056(15) 0.0603(7) Uani 1 1 d . . .
H59A H 0.5725 0.6579 0.1603 0.090 Uiso 1 1 calc R . .
H59B H 0.5472 0.5685 0.1923 0.090 Uiso 1 1 calc R . .
H59C H 0.6663 0.6000 0.1457 0.090 Uiso 1 1 calc R . .
C60 C 0.6793(2) 0.53109(14) 0.29835(18) 0.0569(7) Uani 1 1 d . . .
H60A H 0.7500 0.5249 0.2655 0.085 Uiso 1 1 calc R . .
H60B H 0.6306 0.4887 0.3018 0.085 Uiso 1 1 calc R . .
H60C H 0.6845 0.5315 0.3456 0.085 Uiso 1 1 calc R . .
K101 K 0.40334(4) 0.25599(3) 0.18564(2) 0.03479(11) Uani 1 1 d . . .
O101 O 0.31914(13) 0.28769(10) 0.32020(8) 0.0448(4) Uani 1 1 d . A .
O102 O 0.52421(13) 0.34581(10) 0.23672(8) 0.0435(4) Uani 1 1 d . A .
O103 O 0.62163(12) 0.28211(9) 0.11477(8) 0.0410(4) Uani 1 1 d . A .
O104 O 0.48317(13) 0.22484(10) 0.04919(8) 0.0432(4) Uani 1 1 d . A .
O105 O 0.27735(13) 0.16976(10) 0.13543(9) 0.0430(4) Uani 1 1 d . A .
O106 O 0.18047(13) 0.22948(10) 0.26015(9) 0.0475(4) Uani 1 1 d . A .
C101 C 0.3711(2) 0.34628(16) 0.33781(13) 0.0485(6) Uani 1 1 d . . .
H10A H 0.3458 0.3429 0.3901 0.058 Uiso 1 1 calc R A .
H10B H 0.3546 0.3969 0.3148 0.058 Uiso 1 1 calc R . .
C102 C 0.4884(2) 0.33687(17) 0.31228(13) 0.0506(6) Uani 1 1 d . A .
H10C H 0.5258 0.3755 0.3264 0.061 Uiso 1 1 calc R . .
H10D H 0.5045 0.2857 0.3343 0.061 Uiso 1 1 calc R . .
C103 C 0.63592(19) 0.33761(17) 0.20916(14) 0.0504(6) Uani 1 1 d . . .
H10E H 0.6542 0.2870 0.2310 0.060 Uiso 1 1 calc R A .
H10F H 0.6751 0.3773 0.2208 0.060 Uiso 1 1 calc R . .
C104 C 0.6672(2) 0.34536(15) 0.13018(14) 0.0489(6) Uani 1 1 d . A .
H10G H 0.6415 0.3934 0.1090 0.059 Uiso 1 1 calc R . .
H10H H 0.7459 0.3470 0.1093 0.059 Uiso 1 1 calc R . .
C105 C 0.6453(2) 0.28857(16) 0.03963(13) 0.0500(6) Uani 1 1 d . . .
H10I H 0.7235 0.2916 0.0160 0.060 Uiso 1 1 calc R A .
H10J H 0.6164 0.3357 0.0196 0.060 Uiso 1 1 calc R . .
C106 C 0.5966(2) 0.22072(17) 0.02574(14) 0.0510(6) Uani 1 1 d . A .
H10K H 0.6230 0.2201 -0.0259 0.061 Uiso 1 1 calc R . .
H10L H 0.6168 0.1733 0.0518 0.061 Uiso 1 1 calc R . .
C107 C 0.4297(2) 0.16406(17) 0.03577(14) 0.0520(6) Uani 1 1 d . . .
H10M H 0.4449 0.1147 0.0619 0.062 Uiso 1 1 calc R A .
H10N H 0.4550 0.1635 -0.0159 0.062 Uiso 1 1 calc R . .
C108 C 0.3127(2) 0.17527(16) 0.06012(13) 0.0483(6) Uani 1 1 d . A .
H10O H 0.2980 0.2260 0.0362 0.058 Uiso 1 1 calc R . .
H10P H 0.2742 0.1359 0.0477 0.058 Uiso 1 1 calc R . .
C109 C 0.1655(2) 0.17852(17) 0.16339(15) 0.0508(6) Uani 1 1 d . . .
H10Q H 0.1258 0.1404 0.1503 0.061 Uiso 1 1 calc R A .
H10R H 0.1480 0.2300 0.1431 0.061 Uiso 1 1 calc R . .
C110 C 0.1342(2) 0.16775(17) 0.24255(15) 0.0537(7) Uani 1 1 d . A .
H11D H 0.0555 0.1662 0.2634 0.064 Uiso 1 1 calc R . .
H11E H 0.1595 0.1189 0.2624 0.064 Uiso 1 1 calc R . .
C111 C 0.1597(2) 0.21870(18) 0.33514(14) 0.0579(7) Uani 1 1 d . . .
H11F H 0.1914 0.1713 0.3520 0.069 Uiso 1 1 calc R A .
H11G H 0.0818 0.2135 0.3600 0.069 Uiso 1 1 calc R . .
C112 C 0.2065(2) 0.28520(17) 0.35214(14) 0.0520(7) Uani 1 1 d . A .
H11H H 0.1778 0.3330 0.3333 0.062 Uiso 1 1 calc R . .
H11I H 0.1878 0.2797 0.4045 0.062 Uiso 1 1 calc R . .
O1R O 0.8622(3) 0.2253(2) 0.3182(3) 0.232(3) Uani 1 1 d . . .
C1R C 0.7650(3) 0.2334(2) 0.3635(2) 0.0908(12) Uani 1 1 d . . .
H1R1 H 0.7536 0.1988 0.4103 0.109 Uiso 1 1 calc R . .
H1R2 H 0.7089 0.2208 0.3441 0.109 Uiso 1 1 calc R . .
C2R C 0.7599(2) 0.3151(2) 0.37212(19) 0.0731(9) Uani 1 1 d . . .
H2R1 H 0.7530 0.3190 0.4216 0.088 Uiso 1 1 calc R . .
H2R2 H 0.6997 0.3398 0.3591 0.088 Uiso 1 1 calc R . .
C3R C 0.8660(3) 0.34967(19) 0.3204(2) 0.0798(11) Uani 1 1 d D . .
H3R1 H 0.8573 0.4004 0.2933 0.096 Uiso 1 1 calc R . .
H3R2 H 0.9171 0.3553 0.3459 0.096 Uiso 1 1 calc R . .
C4R C 0.9018(4) 0.2984(2) 0.2744(3) 0.129(2) Uani 1 1 d D . .
H4R1 H 0.9807 0.3010 0.2550 0.155 Uiso 1 1 calc R . .
H4R2 H 0.8728 0.3095 0.2341 0.155 Uiso 1 1 calc R . .
O1S O 0.4074(2) 0.39424(13) 0.09844(14) 0.0813(7) Uani 1 1 d D A .
C1S C 0.3369(3) 0.3975(2) 0.0578(2) 0.0862(11) Uani 1 1 d D . .
H1S1 H 0.2665 0.3728 0.0880 0.103 Uiso 1 1 calc R A .
H1S2 H 0.3662 0.3710 0.0176 0.103 Uiso 1 1 calc R . .
C2S C 0.3265(3) 0.4803(2) 0.0304(2) 0.0869(12) Uani 1 1 d D A .
H2S1 H 0.2517 0.4907 0.0337 0.104 Uiso 1 1 calc R . .
H2S2 H 0.3725 0.4965 -0.0199 0.104 Uiso 1 1 calc R . .
C3S C 0.3625(3) 0.52043(19) 0.0785(2) 0.0783(10) Uani 1 1 d D . .
H3S1 H 0.4263 0.5547 0.0509 0.094 Uiso 1 1 calc R A .
H3S2 H 0.3050 0.5508 0.1035 0.094 Uiso 1 1 calc R . .
C4S C 0.3881(3) 0.45756(18) 0.13076(19) 0.0709(9) Uani 1 1 d D A .
H4S1 H 0.4519 0.4726 0.1416 0.085 Uiso 1 1 calc R . .
H4S2 H 0.3275 0.4458 0.1759 0.085 Uiso 1 1 calc R . .
O1T O 0.4534(4) 0.12044(19) 0.2448(2) 0.1453(15) Uani 0.543(9) 1 d PDU A 1
C1T C 0.4390(13) 0.0507(4) 0.2346(7) 0.129(5) Uani 0.543(9) 1 d PD A 1
H1T1 H 0.4963 0.0417 0.1918 0.155 Uiso 0.543(9) 1 calc PR A 1
H1T2 H 0.3697 0.0459 0.2264 0.155 Uiso 0.543(9) 1 calc PR A 1
C2T C 0.4407(8) -0.0033(4) 0.2942(6) 0.105(4) Uani 0.543(9) 1 d PD A 1
H2T1 H 0.4700 -0.0516 0.2814 0.126 Uiso 0.543(9) 1 calc PR A 1
H2T2 H 0.3694 -0.0138 0.3310 0.126 Uiso 0.543(9) 1 calc PR A 1
C3T C 0.5231(11) 0.0456(6) 0.3184(7) 0.123(5) Uani 0.543(9) 1 d PD A 1
H3T1 H 0.5137 0.0300 0.3700 0.147 Uiso 0.543(9) 1 calc PR A 1
H3T2 H 0.5987 0.0418 0.2902 0.147 Uiso 0.543(9) 1 calc PR A 1
C4T C 0.4893(15) 0.1129(5) 0.3028(8) 0.163(6) Uani 0.543(9) 1 d PDU A 1
H4T1 H 0.5479 0.1517 0.2921 0.196 Uiso 0.543(9) 1 calc PR A 1
H4T2 H 0.4305 0.1226 0.3445 0.196 Uiso 0.543(9) 1 calc PR A 1
O1TA O 0.4534(4) 0.12044(19) 0.2448(2) 0.1453(15) Uani 0.457(9) 1 d PD A 2
C1TA C 0.3836(8) 0.0715(11) 0.2963(11) 0.222(14) Uani 0.457(9) 1 d PD A 2
H1T3 H 0.3532 0.0354 0.2754 0.266 Uiso 0.457(9) 1 calc PR A 2
H1T4 H 0.3245 0.0992 0.3233 0.266 Uiso 0.457(9) 1 calc PR A 2
C2TA C 0.4353(11) 0.0303(7) 0.3434(5) 0.099(4) Uani 0.457(9) 1 d PD A 2
H2T3 H 0.3971 -0.0184 0.3722 0.119 Uiso 0.457(9) 1 calc PR A 2
H2T4 H 0.4542 0.0613 0.3738 0.119 Uiso 0.457(9) 1 calc PR A 2
C3TA C 0.5351(17) 0.0206(9) 0.2730(14) 0.32(2) Uani 0.457(9) 1 d PDU A 2
H3T3 H 0.5959 -0.0025 0.2864 0.386 Uiso 0.457(9) 1 calc PR A 2
H3T4 H 0.5132 -0.0103 0.2438 0.386 Uiso 0.457(9) 1 calc PR A 2
C4TA C 0.5582(6) 0.0937(6) 0.2393(7) 0.110(5) Uani 0.457(9) 1 d PD A 2
H4T3 H 0.6032 0.0980 0.1889 0.132 Uiso 0.457(9) 1 calc PR A 2
H4T4 H 0.5946 0.1219 0.2636 0.132 Uiso 0.457(9) 1 calc PR A 2
H2 H 0.962(2) 0.8543(14) 0.1557(13) 0.038(6) Uiso 1 1 d . . .
H29 H 0.9856(19) 0.8287(13) 0.2849(13) 0.037(6) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Ge1 N5 1.9928(16) . ?
Ge1 C30 2.0381(19) . ?
Ge1 C3 2.0670(18) . ?
C1 N1 1.362(3) . ?
C1 N2 1.366(3) . ?
N1 C2 1.396(2) . ?
N1 C4 1.437(2) . ?
C2 C3 1.360(3) . ?
C2 H2 0.91(3) . ?
C3 N2 1.420(2) . ?
N2 C16 1.448(3) . ?
C4 C9 1.400(3) . ?
C4 C5 1.402(3) . ?
C5 C6 1.396(3) . ?
C5 C10 1.518(3) . ?
C6 C7 1.373(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.516(3) . ?
C10 C11 1.527(4) . ?
C10 C12 1.534(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.527(3) . ?
C13 C14 1.528(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.389(4) . ?
C16 C21 1.409(4) . ?
C17 C18 1.422(5) . ?
C17 C22 1.506(5) . ?
C18 C19 1.363(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.363(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.495(5) . ?
C22 C23 1.538(5) . ?
C22 C24 1.546(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.528(4) . ?
C25 C27 1.545(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N3 1.366(2) . ?
C28 N4 1.374(3) . ?
N3 C29 1.396(2) . ?
N3 C31 1.438(3) . ?
C29 C30 1.363(3) . ?
C29 H29 0.97(2) . ?
C30 N4 1.417(2) . ?
N4 C43 1.438(2) . ?
C31 C36 1.392(3) . ?
C31 C32 1.405(3) . ?
C32 C33 1.402(4) . ?
C32 C37 1.511(4) . ?
C33 C34 1.366(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.402(3) . ?
C35 H35 0.9500 . ?
C36 C40 1.514(3) . ?
C37 C39 1.524(4) . ?
C37 C38 1.530(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.529(4) . ?
C40 C42 1.531(4) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.400(3) . ?
C43 C44 1.408(3) . ?
C44 C45 1.397(3) . ?
C44 C49 1.517(3) . ?
C45 C46 1.373(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.401(3) . ?
C47 H47 0.9500 . ?
C48 C52 1.515(3) . ?
C49 C50 1.522(3) . ?
C49 C51 1.529(3) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.519(4) . ?
C52 C53 1.527(4) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N5 Si1 1.7182(18) . ?
N5 Si2 1.7264(17) . ?
Si1 C55 1.871(3) . ?
Si1 C57 1.877(2) . ?
Si1 C56 1.887(2) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
Si2 C60 1.874(3) . ?
Si2 C58 1.878(3) . ?
Si2 C59 1.887(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
K101 O1T 2.663(3) . ?
K101 O1S 2.734(2) . ?
K101 O101 2.7557(16) . ?
K101 O104 2.7816(16) . ?
K101 O103 2.7849(16) . ?
K101 O105 2.8199(16) . ?
K101 O102 2.8247(17) . ?
K101 O106 2.8501(17) . ?
O101 C112 1.421(3) . ?
O101 C101 1.421(3) . ?
O102 C102 1.422(3) . ?
O102 C103 1.422(3) . ?
O103 C104 1.421(3) . ?
O103 C105 1.429(3) . ?
O104 C107 1.420(3) . ?
O104 C106 1.429(3) . ?
O105 C108 1.424(3) . ?
O105 C109 1.426(3) . ?
O106 C111 1.423(3) . ?
O106 C110 1.426(3) . ?
C101 C102 1.492(4) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.492(4) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.497(4) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.493(4) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 C110 1.490(4) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C111 C112 1.495(4) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C112 H11I 0.9900 . ?
O1R C1R 1.346(5) . ?
O1R C4R 1.428(6) . ?
C1R C2R 1.505(5) . ?
C1R H1R1 0.9900 . ?
C1R H1R2 0.9900 . ?
C2R C3R 1.510(4) . ?
C2R H2R1 0.9900 . ?
C2R H2R2 0.9900 . ?
C3R C4R 1.404(5) . ?
C3R H3R1 0.9900 . ?
C3R H3R2 0.9900 . ?
C4R H4R1 0.9900 . ?
C4R H4R2 0.9900 . ?
O1S C4S 1.397(4) . ?
O1S C1S 1.420(4) . ?
C1S C2S 1.499(5) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.506(6) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.500(4) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
O1T C1T 1.330(7) . ?
O1T C4T 1.380(8) . ?
C1T C2T 1.395(11) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
C2T C3T 1.653(11) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.298(11) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
C1TA C2TA 1.430(14) . ?
C1TA H1T3 0.9900 . ?
C1TA H1T4 0.9900 . ?
C2TA C3TA 1.639(14) . ?
C2TA H2T3 0.9900 . ?
C2TA H2T4 0.9900 . ?
C3TA C4TA 1.342(14) . ?
C3TA H3T3 0.9900 . ?
C3TA H3T4 0.9900 . ?
C4TA H4T3 0.9900 . ?
C4TA H4T4 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
N5 Ge1 C30 104.67(7) . . ?
N5 Ge1 C3 103.33(7) . . ?
C30 Ge1 C3 92.13(7) . . ?
N1 C1 N2 101.23(16) . . ?
C1 N1 C2 112.41(16) . . ?
C1 N1 C4 120.74(16) . . ?
C2 N1 C4 126.73(16) . . ?
C3 C2 N1 108.86(17) . . ?
C3 C2 H2 131.9(16) . . ?
N1 C2 H2 119.3(16) . . ?
C2 C3 N2 102.07(16) . . ?
C2 C3 Ge1 140.97(14) . . ?
N2 C3 Ge1 116.64(13) . . ?
C1 N2 C3 115.42(16) . . ?
C1 N2 C16 119.85(17) . . ?
C3 N2 C16 124.70(16) . . ?
C9 C4 C5 122.00(18) . . ?
C9 C4 N1 118.65(17) . . ?
C5 C4 N1 119.25(18) . . ?
C6 C5 C4 117.7(2) . . ?
C6 C5 C10 120.0(2) . . ?
C4 C5 C10 122.26(19) . . ?
C7 C6 C5 121.3(2) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 121.1(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 117.7(2) . . ?
C8 C9 C13 120.3(2) . . ?
C4 C9 C13 122.03(18) . . ?
C5 C10 C11 112.5(2) . . ?
C5 C10 C12 109.8(2) . . ?
C11 C10 C12 110.7(2) . . ?
C5 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 110.29(19) . . ?
C9 C13 C14 112.14(19) . . ?
C15 C13 C14 111.1(2) . . ?
C9 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 123.3(2) . . ?
C17 C16 N2 118.3(3) . . ?
C21 C16 N2 118.4(2) . . ?
C16 C17 C18 116.5(4) . . ?
C16 C17 C22 120.9(2) . . ?
C18 C17 C22 122.6(3) . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 121.1(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 116.7(3) . . ?
C20 C21 C25 120.7(3) . . ?
C16 C21 C25 122.6(2) . . ?
C17 C22 C23 112.2(3) . . ?
C17 C22 C24 115.1(3) . . ?
C23 C22 C24 108.9(3) . . ?
C17 C22 H22 106.7 . . ?
C23 C22 H22 106.7 . . ?
C24 C22 H22 106.7 . . ?
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 . . ?
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 . . ?
C21 C25 C26 111.3(3) . . ?
C21 C25 C27 113.3(3) . . ?
C26 C25 C27 109.6(3) . . ?
C21 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 N4 100.88(15) . . ?
C28 N3 C29 112.72(16) . . ?
C28 N3 C31 123.88(16) . . ?
C29 N3 C31 123.06(16) . . ?
C30 C29 N3 108.63(16) . . ?
C30 C29 H29 130.2(14) . . ?
N3 C29 H29 121.2(15) . . ?
C29 C30 N4 102.37(16) . . ?
C29 C30 Ge1 130.18(14) . . ?
N4 C30 Ge1 124.70(13) . . ?
C28 N4 C30 115.39(15) . . ?
C28 N4 C43 120.28(15) . . ?
C30 N4 C43 124.24(16) . . ?
C36 C31 C32 122.4(2) . . ?
C36 C31 N3 118.67(19) . . ?
C32 C31 N3 118.9(2) . . ?
C33 C32 C31 116.8(3) . . ?
C33 C32 C37 121.9(2) . . ?
C31 C32 C37 121.2(2) . . ?
C34 C33 C32 121.6(3) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 117.6(2) . . ?
C31 C36 C40 122.15(19) . . ?
C35 C36 C40 120.3(2) . . ?
C32 C37 C39 110.1(2) . . ?
C32 C37 C38 113.1(3) . . ?
C39 C37 C38 110.5(3) . . ?
C32 C37 H37 107.6 . . ?
C39 C37 H37 107.6 . . ?
C38 C37 H37 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C41 111.6(2) . . ?
C36 C40 C42 111.3(2) . . ?
C41 C40 C42 110.9(2) . . ?
C36 C40 H40 107.6 . . ?
C41 C40 H40 107.6 . . ?
C42 C40 H40 107.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 122.22(18) . . ?
C48 C43 N4 118.57(17) . . ?
C44 C43 N4 119.19(18) . . ?
C45 C44 C43 117.5(2) . . ?
C45 C44 C49 121.1(2) . . ?
C43 C44 C49 121.33(18) . . ?
C46 C45 C44 121.3(2) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C47 120.3(2) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C48 121.1(2) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C43 C48 C47 117.5(2) . . ?
C43 C48 C52 122.18(17) . . ?
C47 C48 C52 120.31(19) . . ?
C44 C49 C50 110.41(19) . . ?
C44 C49 C51 113.8(2) . . ?
C50 C49 C51 110.8(2) . . ?
C44 C49 H49 107.2 . . ?
C50 C49 H49 107.2 . . ?
C51 C49 H49 107.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C54 112.2(2) . . ?
C48 C52 C53 110.3(2) . . ?
C54 C52 C53 110.9(2) . . ?
C48 C52 H52 107.8 . . ?
C54 C52 H52 107.8 . . ?
C53 C52 H52 107.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si1 N5 Si2 120.83(10) . . ?
Si1 N5 Ge1 123.43(9) . . ?
Si2 N5 Ge1 114.26(9) . . ?
N5 Si1 C55 112.88(9) . . ?
N5 Si1 C57 111.65(11) . . ?
C55 Si1 C57 110.37(12) . . ?
N5 Si1 C56 113.80(11) . . ?
C55 Si1 C56 103.38(13) . . ?
C57 Si1 C56 104.14(12) . . ?
Si1 C55 H55A 109.5 . . ?
Si1 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si1 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N5 Si2 C60 112.84(10) . . ?
N5 Si2 C58 113.67(11) . . ?
C60 Si2 C58 104.54(13) . . ?
N5 Si2 C59 112.99(11) . . ?
C60 Si2 C59 106.03(15) . . ?
C58 Si2 C59 106.03(13) . . ?
Si2 C58 H58A 109.5 . . ?
Si2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si2 C59 H59A 109.5 . . ?
Si2 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si2 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si2 C60 H60A 109.5 . . ?
Si2 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si2 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O1T K101 O1S 164.03(12) . . ?
O1T K101 O101 88.76(11) . . ?
O1S K101 O101 102.86(7) . . ?
O1T K101 O104 92.13(11) . . ?
O1S K101 O104 76.52(7) . . ?
O101 K101 O104 178.47(5) . . ?
O1T K101 O103 85.57(11) . . ?
O1S K101 O103 79.23(7) . . ?
O101 K101 O103 119.02(5) . . ?
O104 K101 O103 62.31(5) . . ?
O1T K101 O105 84.32(10) . . ?
O1S K101 O105 99.14(7) . . ?
O101 K101 O105 119.06(5) . . ?
O104 K101 O105 59.82(5) . . ?
O103 K101 O105 120.61(5) . . ?
O1T K101 O102 97.15(10) . . ?
O1S K101 O102 79.76(7) . . ?
O101 K101 O102 59.90(5) . . ?
O104 K101 O102 121.19(5) . . ?
O103 K101 O102 60.78(5) . . ?
O105 K101 O102 178.12(5) . . ?
O1T K101 O106 94.16(11) . . ?
O1S K101 O106 101.11(7) . . ?
O101 K101 O106 60.12(5) . . ?
O104 K101 O106 118.55(5) . . ?
O103 K101 O106 179.12(5) . . ?
O105 K101 O106 60.17(5) . . ?
O102 K101 O106 118.45(5) . . ?
C112 O101 C101 112.18(18) . . ?
C112 O101 K101 119.09(14) . . ?
C101 O101 K101 118.17(13) . . ?
C102 O102 C103 111.80(19) . . ?
C102 O102 K101 113.67(13) . . ?
C103 O102 K101 113.24(14) . . ?
C104 O103 C105 111.25(18) . . ?
C104 O103 K101 113.84(13) . . ?
C105 O103 K101 110.92(13) . . ?
C107 O104 C106 113.00(19) . . ?
C107 O104 K101 116.15(14) . . ?
C106 O104 K101 112.67(13) . . ?
C108 O105 C109 112.28(19) . . ?
C108 O105 K101 114.91(14) . . ?
C109 O105 K101 114.40(13) . . ?
C111 O106 C110 111.04(19) . . ?
C111 O106 K101 110.68(15) . . ?
C110 O106 K101 113.10(14) . . ?
O101 C101 C102 108.5(2) . . ?
O101 C101 H10A 110.0 . . ?
C102 C101 H10A 110.0 . . ?
O101 C101 H10B 110.0 . . ?
C102 C101 H10B 110.0 . . ?
H10A C101 H10B 108.4 . . ?
O102 C102 C101 109.2(2) . . ?
O102 C102 H10C 109.8 . . ?
C101 C102 H10C 109.8 . . ?
O102 C102 H10D 109.8 . . ?
C101 C102 H10D 109.8 . . ?
H10C C102 H10D 108.3 . . ?
O102 C103 C104 108.9(2) . . ?
O102 C103 H10E 109.9 . . ?
C104 C103 H10E 109.9 . . ?
O102 C103 H10F 109.9 . . ?
C104 C103 H10F 109.9 . . ?
H10E C103 H10F 108.3 . . ?
O103 C104 C103 109.0(2) . . ?
O103 C104 H10G 109.9 . . ?
C103 C104 H10G 109.9 . . ?
O103 C104 H10H 109.9 . . ?
C103 C104 H10H 109.9 . . ?
H10G C104 H10H 108.3 . . ?
O103 C105 C106 109.5(2) . . ?
O103 C105 H10I 109.8 . . ?
C106 C105 H10I 109.8 . . ?
O103 C105 H10J 109.8 . . ?
C106 C105 H10J 109.8 . . ?
H10I C105 H10J 108.2 . . ?
O104 C106 C105 108.8(2) . . ?
O104 C106 H10K 109.9 . . ?
C105 C106 H10K 109.9 . . ?
O104 C106 H10L 109.9 . . ?
C105 C106 H10L 109.9 . . ?
H10K C106 H10L 108.3 . . ?
O104 C107 C108 108.5(2) . . ?
O104 C107 H10M 110.0 . . ?
C108 C107 H10M 110.0 . . ?
O104 C107 H10N 110.0 . . ?
C108 C107 H10N 110.0 . . ?
H10M C107 H10N 108.4 . . ?
O105 C108 C107 108.6(2) . . ?
O105 C108 H10O 110.0 . . ?
C107 C108 H10O 110.0 . . ?
O105 C108 H10P 110.0 . . ?
C107 C108 H10P 110.0 . . ?
H10O C108 H10P 108.3 . . ?
O105 C109 C110 108.9(2) . . ?
O105 C109 H10Q 109.9 . . ?
C110 C109 H10Q 109.9 . . ?
O105 C109 H10R 109.9 . . ?
C110 C109 H10R 109.9 . . ?
H10Q C109 H10R 108.3 . . ?
O106 C110 C109 108.9(2) . . ?
O106 C110 H11D 109.9 . . ?
C109 C110 H11D 109.9 . . ?
O106 C110 H11E 109.9 . . ?
C109 C110 H11E 109.9 . . ?
H11D C110 H11E 108.3 . . ?
O106 C111 C112 109.8(2) . . ?
O106 C111 H11F 109.7 . . ?
C112 C111 H11F 109.7 . . ?
O106 C111 H11G 109.7 . . ?
C112 C111 H11G 109.7 . . ?
H11F C111 H11G 108.2 . . ?
O101 C112 C111 108.3(2) . . ?
O101 C112 H11H 110.0 . . ?
C111 C112 H11H 110.0 . . ?
O101 C112 H11I 110.0 . . ?
C111 C112 H11I 110.0 . . ?
H11H C112 H11I 108.4 . . ?
C1R O1R C4R 107.9(4) . . ?
O1R C1R C2R 107.5(3) . . ?
O1R C1R H1R1 110.2 . . ?
C2R C1R H1R1 110.2 . . ?
O1R C1R H1R2 110.2 . . ?
C2R C1R H1R2 110.2 . . ?
H1R1 C1R H1R2 108.5 . . ?
C1R C2R C3R 102.2(3) . . ?
C1R C2R H2R1 111.3 . . ?
C3R C2R H2R1 111.3 . . ?
C1R C2R H2R2 111.3 . . ?
C3R C2R H2R2 111.3 . . ?
H2R1 C2R H2R2 109.2 . . ?
C4R C3R C2R 105.2(3) . . ?
C4R C3R H3R1 110.7 . . ?
C2R C3R H3R1 110.7 . . ?
C4R C3R H3R2 110.7 . . ?
C2R C3R H3R2 110.7 . . ?
H3R1 C3R H3R2 108.8 . . ?
C3R C4R O1R 104.4(4) . . ?
C3R C4R H4R1 110.9 . . ?
O1R C4R H4R1 110.9 . . ?
C3R C4R H4R2 110.9 . . ?
O1R C4R H4R2 110.9 . . ?
H4R1 C4R H4R2 108.9 . . ?
C4S O1S C1S 106.0(3) . . ?
C4S O1S K101 116.8(2) . . ?
C1S O1S K101 114.4(2) . . ?
O1S C1S C2S 106.6(3) . . ?
O1S C1S H1S1 110.4 . . ?
C2S C1S H1S1 110.4 . . ?
O1S C1S H1S2 110.4 . . ?
C2S C1S H1S2 110.4 . . ?
H1S1 C1S H1S2 108.6 . . ?
C1S C2S C3S 104.0(3) . . ?
C1S C2S H2S1 110.9 . . ?
C3S C2S H2S1 110.9 . . ?
C1S C2S H2S2 110.9 . . ?
C3S C2S H2S2 110.9 . . ?
H2S1 C2S H2S2 109.0 . . ?
C4S C3S C2S 104.7(3) . . ?
C4S C3S H3S1 110.8 . . ?
C2S C3S H3S1 110.8 . . ?
C4S C3S H3S2 110.8 . . ?
C2S C3S H3S2 110.8 . . ?
H3S1 C3S H3S2 108.9 . . ?
O1S C4S C3S 106.4(3) . . ?
O1S C4S H4S1 110.4 . . ?
C3S C4S H4S1 110.4 . . ?
O1S C4S H4S2 110.4 . . ?
C3S C4S H4S2 110.4 . . ?
H4S1 C4S H4S2 108.6 . . ?
C1T O1T C4T 107.5(5) . . ?
C1T O1T K101 131.4(4) . . ?
C4T O1T K101 120.5(4) . . ?
O1T C1T C2T 109.8(7) . . ?
O1T C1T H1T1 109.7 . . ?
C2T C1T H1T1 109.7 . . ?
O1T C1T H1T2 109.7 . . ?
C2T C1T H1T2 109.7 . . ?
H1T1 C1T H1T2 108.2 . . ?
C1T C2T C3T 97.2(7) . . ?
C1T C2T H2T1 112.3 . . ?
C3T C2T H2T1 112.3 . . ?
C1T C2T H2T2 112.3 . . ?
C3T C2T H2T2 112.3 . . ?
H2T1 C2T H2T2 109.9 . . ?
C4T C3T C2T 98.1(7) . . ?
C4T C3T H3T1 112.1 . . ?
C2T C3T H3T1 112.1 . . ?
C4T C3T H3T2 112.1 . . ?
C2T C3T H3T2 112.1 . . ?
H3T1 C3T H3T2 109.8 . . ?
C3T C4T O1T 112.0(7) . . ?
C3T C4T H4T1 109.2 . . ?
O1T C4T H4T1 109.2 . . ?
C3T C4T H4T2 109.2 . . ?
O1T C4T H4T2 109.2 . . ?
H4T1 C4T H4T2 107.9 . . ?
C2TA C1TA H1T3 109.7 . . ?
C2TA C1TA H1T4 109.7 . . ?
H1T3 C1TA H1T4 108.2 . . ?
C1TA C2TA C3TA 88.3(12) . . ?
C1TA C2TA H2T3 113.9 . . ?
C3TA C2TA H2T3 113.9 . . ?
C1TA C2TA H2T4 113.9 . . ?
C3TA C2TA H2T4 113.9 . . ?
H2T3 C2TA H2T4 111.1 . . ?
C4TA C3TA C2TA 100.4(10) . . ?
C4TA C3TA H3T3 111.7 . . ?
C2TA C3TA H3T3 111.7 . . ?
C4TA C3TA H3T4 111.7 . . ?
C2TA C3TA H3T4 111.7 . . ?
H3T3 C3TA H3T4 109.5 . . ?
C3TA C4TA H4T3 111.5 . . ?
C3TA C4TA H4T4 111.5 . . ?
H4T3 C4TA H4T4 109.3 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.053
_database_code_depnum_ccdc_archive 'CCDC 994659'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p21n

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 [K(18-crown-6)(THF)2][{C[N(2,6-iPr2C6H3)]2(CH)C}2Pb[N(SiMe3)2]]*THF
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C60 H88 N5 Pb1 Si2, C20 H40 K O8, C4 H8 O'
_chemical_formula_sum            'C84 H136 K N5 O9 Pb Si2'
_chemical_formula_weight         1662.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   22.8186(1)
_cell_length_b                   26.9545(2)
_cell_length_c                   29.4392(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.504(1)
_cell_angle_gamma                90.00
_cell_volume                     18106.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    291641
_cell_measurement_theta_min      5.097
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7008
_exptl_absorpt_coefficient_mu    1.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4888
_exptl_absorpt_correction_T_max  0.7160
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean .
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            73916
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         5.11
_diffrn_reflns_theta_max         27.48
_reflns_number_total             40687
_reflns_number_gt                27742
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_cell_refinement       
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_reduction        
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0469P)²+43.4446P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         40687
_refine_ls_number_parameters     1881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1367
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.385369(7) 0.417492(7) 0.185926(6) 0.03224(6) Uani 1 1 d . . .
C1 C 0.4115(2) 0.39186(19) 0.33745(17) 0.0396(12) Uani 1 1 d . . .
N1 N 0.36196(17) 0.42014(15) 0.34101(13) 0.0378(9) Uani 1 1 d . . .
C2 C 0.3392(2) 0.43407(18) 0.29872(16) 0.0374(11) Uani 1 1 d . . .
H2 H 0.3053 0.4539 0.2939 0.045 Uiso 1 1 calc R . .
C3 C 0.37337(19) 0.41458(16) 0.26550(16) 0.0320(10) Uani 1 1 d . . .
N2 N 0.41691(15) 0.38912(14) 0.29127(13) 0.0308(8) Uani 1 1 d . . .
C4 C 0.3383(2) 0.4323(2) 0.38479(17) 0.0457(13) Uani 1 1 d . . .
C5 C 0.2922(3) 0.4027(2) 0.40138(19) 0.0538(15) Uani 1 1 d . . .
C6 C 0.2726(3) 0.4131(3) 0.4454(2) 0.075(2) Uani 1 1 d . . .
H6 H 0.2413 0.3946 0.4579 0.090 Uiso 1 1 calc R . .
C7 C 0.2990(4) 0.4502(3) 0.4702(2) 0.085(2) Uani 1 1 d . . .
H7 H 0.2862 0.4560 0.5004 0.103 Uiso 1 1 calc R . .
C8 C 0.3423(4) 0.4785(3) 0.4535(2) 0.080(2) Uani 1 1 d . . .
H8 H 0.3587 0.5042 0.4716 0.096 Uiso 1 1 calc R . .
C9 C 0.3634(3) 0.4704(2) 0.4092(2) 0.0603(16) Uani 1 1 d . . .
C10 C 0.2650(3) 0.3614(3) 0.3742(2) 0.0649(17) Uani 1 1 d . . .
H10 H 0.2789 0.3645 0.3422 0.078 Uiso 1 1 calc R . .
C11 C 0.2867(5) 0.3114(3) 0.3930(3) 0.119(3) Uani 1 1 d . . .
H11A H 0.3296 0.3111 0.3936 0.179 Uiso 1 1 calc R . .
H11B H 0.2724 0.2845 0.3734 0.179 Uiso 1 1 calc R . .
H11C H 0.2718 0.3067 0.4238 0.179 Uiso 1 1 calc R . .
C12 C 0.2002(4) 0.3627(4) 0.3733(4) 0.118(3) Uani 1 1 d . . .
H12A H 0.1854 0.3573 0.4041 0.177 Uiso 1 1 calc R . .
H12B H 0.1854 0.3366 0.3531 0.177 Uiso 1 1 calc R . .
H12C H 0.1869 0.3951 0.3622 0.177 Uiso 1 1 calc R . .
C13 C 0.4098(3) 0.5039(3) 0.3893(3) 0.080(2) Uani 1 1 d . . .
H13 H 0.4301 0.4846 0.3650 0.096 Uiso 1 1 calc R . .
C14 C 0.4566(4) 0.5206(4) 0.4231(4) 0.130(4) Uani 1 1 d . . .
H14A H 0.4396 0.5443 0.4445 0.194 Uiso 1 1 calc R . .
H14B H 0.4888 0.5365 0.4068 0.194 Uiso 1 1 calc R . .
H14C H 0.4716 0.4918 0.4398 0.194 Uiso 1 1 calc R . .
C15 C 0.3811(4) 0.5491(4) 0.3661(3) 0.108(3) Uani 1 1 d . . .
H15A H 0.3530 0.5377 0.3431 0.162 Uiso 1 1 calc R . .
H15B H 0.4114 0.5693 0.3517 0.162 Uiso 1 1 calc R . .
H15C H 0.3607 0.5690 0.3889 0.162 Uiso 1 1 calc R . .
C16 C 0.46544(19) 0.36243(17) 0.27212(15) 0.0304(10) Uani 1 1 d . . .
C17 C 0.4595(2) 0.31191(18) 0.26413(16) 0.0351(11) Uani 1 1 d . . .
C18 C 0.5090(2) 0.28648(19) 0.24923(17) 0.0420(12) Uani 1 1 d . . .
H18 H 0.5064 0.2518 0.2436 0.050 Uiso 1 1 calc R . .
C19 C 0.5617(2) 0.31051(19) 0.24246(18) 0.0427(12) Uani 1 1 d . . .
H19 H 0.5951 0.2923 0.2331 0.051 Uiso 1 1 calc R . .
C20 C 0.5656(2) 0.36102(19) 0.24929(18) 0.0425(12) Uani 1 1 d . . .
H20 H 0.6018 0.3773 0.2440 0.051 Uiso 1 1 calc R . .
C21 C 0.5181(2) 0.38851(18) 0.26365(17) 0.0361(11) Uani 1 1 d . . .
C22 C 0.4022(2) 0.2852(2) 0.27127(19) 0.0453(13) Uani 1 1 d . . .
H22 H 0.3709 0.3109 0.2746 0.054 Uiso 1 1 calc R . .
C23 C 0.4030(3) 0.2546(3) 0.3138(2) 0.083(2) Uani 1 1 d . . .
H23A H 0.4345 0.2300 0.3121 0.124 Uiso 1 1 calc R . .
H23B H 0.3653 0.2375 0.3170 0.124 Uiso 1 1 calc R . .
H23C H 0.4096 0.2762 0.3401 0.124 Uiso 1 1 calc R . .
C24 C 0.3858(3) 0.2528(3) 0.2311(2) 0.087(2) Uani 1 1 d . . .
H24A H 0.4141 0.2256 0.2285 0.131 Uiso 1 1 calc R . .
H24B H 0.3861 0.2727 0.2033 0.131 Uiso 1 1 calc R . .
H24C H 0.3465 0.2390 0.2356 0.131 Uiso 1 1 calc R . .
C25 C 0.5218(2) 0.44375(18) 0.27040(19) 0.0421(12) Uani 1 1 d . . .
H25 H 0.4810 0.4566 0.2744 0.051 Uiso 1 1 calc R . .
C26 C 0.5568(4) 0.4564(2) 0.3131(2) 0.078(2) Uani 1 1 d . . .
H26A H 0.5398 0.4392 0.3392 0.118 Uiso 1 1 calc R . .
H26B H 0.5556 0.4923 0.3182 0.118 Uiso 1 1 calc R . .
H26C H 0.5976 0.4458 0.3094 0.118 Uiso 1 1 calc R . .
C27 C 0.5481(3) 0.4698(2) 0.2297(2) 0.0598(16) Uani 1 1 d . . .
H27A H 0.5890 0.4594 0.2263 0.090 Uiso 1 1 calc R . .
H27B H 0.5465 0.5058 0.2343 0.090 Uiso 1 1 calc R . .
H27C H 0.5258 0.4610 0.2023 0.090 Uiso 1 1 calc R . .
C28 C 0.3764(2) 0.5848(2) 0.16285(18) 0.0472(13) Uani 1 1 d . . .
N3 N 0.37466(19) 0.58214(15) 0.20898(14) 0.0427(10) Uani 1 1 d . . .
C29 C 0.3692(2) 0.53387(18) 0.22505(17) 0.0381(11) Uani 1 1 d . . .
H29 H 0.3671 0.5244 0.2561 0.046 Uiso 1 1 calc R . .
C30 C 0.36757(19) 0.50285(18) 0.18946(16) 0.0330(11) Uani 1 1 d . . .
N4 N 0.37239(16) 0.53562(15) 0.15197(13) 0.0343(9) Uani 1 1 d . . .
C31 C 0.3758(3) 0.6252(2) 0.2395(2) 0.0553(16) Uani 1 1 d . . .
C32 C 0.4274(3) 0.6348(2) 0.2636(2) 0.0604(17) Uani 1 1 d . . .
C33 C 0.4260(4) 0.6746(2) 0.2940(2) 0.080(2) Uani 1 1 d . . .
H33 H 0.4599 0.6823 0.3117 0.096 Uiso 1 1 calc R . .
C34 C 0.3767(5) 0.7026(3) 0.2987(3) 0.094(3) Uani 1 1 d . . .
H34 H 0.3769 0.7293 0.3197 0.113 Uiso 1 1 calc R . .
C35 C 0.3274(5) 0.6933(3) 0.2741(3) 0.096(3) Uani 1 1 d . . .
H35 H 0.2938 0.7135 0.2782 0.115 Uiso 1 1 calc R . .
C36 C 0.3255(4) 0.6539(3) 0.2427(2) 0.074(2) Uani 1 1 d . . .
C37 C 0.4819(3) 0.6050(2) 0.2566(2) 0.0626(17) Uani 1 1 d . . .
H37 H 0.4700 0.5695 0.2531 0.075 Uiso 1 1 calc R . .
C38 C 0.5111(3) 0.6211(3) 0.2123(2) 0.078(2) Uani 1 1 d . . .
H38A H 0.4823 0.6197 0.1874 0.118 Uiso 1 1 calc R . .
H38B H 0.5438 0.5987 0.2056 0.118 Uiso 1 1 calc R . .
H38C H 0.5258 0.6551 0.2155 0.118 Uiso 1 1 calc R . .
C39 C 0.5266(3) 0.6077(3) 0.2956(2) 0.076(2) Uani 1 1 d . . .
H39A H 0.5412 0.6418 0.2985 0.114 Uiso 1 1 calc R . .
H39B H 0.5594 0.5853 0.2893 0.114 Uiso 1 1 calc R . .
H39C H 0.5078 0.5978 0.3240 0.114 Uiso 1 1 calc R . .
C40 C 0.2714(4) 0.6431(4) 0.2157(3) 0.111(3) Uani 1 1 d . . .
H40 H 0.2805 0.6149 0.1948 0.133 Uiso 1 1 calc R . .
C41 C 0.2546(5) 0.6886(4) 0.1857(3) 0.140(4) Uani 1 1 d . . .
H41A H 0.2479 0.7175 0.2051 0.210 Uiso 1 1 calc R . .
H41B H 0.2187 0.6812 0.1684 0.210 Uiso 1 1 calc R . .
H41C H 0.2865 0.6958 0.1646 0.210 Uiso 1 1 calc R . .
C42 C 0.2203(5) 0.6275(5) 0.2446(5) 0.161(5) Uani 1 1 d . . .
H42A H 0.2274 0.5942 0.2567 0.241 Uiso 1 1 calc R . .
H42B H 0.1844 0.6274 0.2261 0.241 Uiso 1 1 calc R . .
H42C H 0.2159 0.6509 0.2698 0.241 Uiso 1 1 calc R . .
C43 C 0.3719(2) 0.51862(18) 0.10571(16) 0.0371(11) Uani 1 1 d . . .
C44 C 0.4256(2) 0.50833(19) 0.08494(16) 0.0378(11) Uani 1 1 d . . .
C45 C 0.4241(2) 0.4909(2) 0.04028(18) 0.0488(14) Uani 1 1 d . . .
H45 H 0.4597 0.4838 0.0252 0.059 Uiso 1 1 calc R . .
C46 C 0.3713(3) 0.4838(3) 0.01776(19) 0.0594(16) Uani 1 1 d . . .
H46 H 0.3710 0.4714 -0.0124 0.071 Uiso 1 1 calc R . .
C47 C 0.3193(3) 0.4947(3) 0.03878(19) 0.0602(17) Uani 1 1 d . . .
H47 H 0.2834 0.4900 0.0228 0.072 Uiso 1 1 calc R . .
C48 C 0.3185(2) 0.5124(2) 0.08329(17) 0.0476(14) Uani 1 1 d . . .
C49 C 0.4833(2) 0.5180(2) 0.10875(18) 0.0426(12) Uani 1 1 d . . .
H49 H 0.4753 0.5211 0.1420 0.051 Uiso 1 1 calc R . .
C50 C 0.5094(3) 0.5673(2) 0.0927(2) 0.0611(16) Uani 1 1 d . . .
H50A H 0.5195 0.5648 0.0605 0.092 Uiso 1 1 calc R . .
H50B H 0.5447 0.5748 0.1106 0.092 Uiso 1 1 calc R . .
H50C H 0.4805 0.5939 0.0968 0.092 Uiso 1 1 calc R . .
C51 C 0.5276(2) 0.4758(2) 0.1027(2) 0.0586(16) Uani 1 1 d . . .
H51A H 0.5101 0.4445 0.1126 0.088 Uiso 1 1 calc R . .
H51B H 0.5628 0.4827 0.1210 0.088 Uiso 1 1 calc R . .
H51C H 0.5383 0.4733 0.0706 0.088 Uiso 1 1 calc R . .
C52 C 0.2611(2) 0.5270(3) 0.10606(19) 0.0587(17) Uani 1 1 d . . .
H52 H 0.2678 0.5255 0.1396 0.070 Uiso 1 1 calc R . .
C53 C 0.2467(3) 0.5812(3) 0.0939(3) 0.089(3) Uani 1 1 d . . .
H53A H 0.2376 0.5835 0.0613 0.134 Uiso 1 1 calc R . .
H53B H 0.2804 0.6023 0.1011 0.134 Uiso 1 1 calc R . .
H53C H 0.2127 0.5922 0.1114 0.134 Uiso 1 1 calc R . .
C54 C 0.2104(3) 0.4927(3) 0.0950(2) 0.082(2) Uani 1 1 d . . .
H54A H 0.1997 0.4962 0.0629 0.123 Uiso 1 1 calc R . .
H54B H 0.1768 0.5014 0.1139 0.123 Uiso 1 1 calc R . .
H54C H 0.2220 0.4583 0.1011 0.123 Uiso 1 1 calc R . .
N5 N 0.29486(18) 0.38700(18) 0.16121(15) 0.0486(11) Uani 1 1 d . . .
Si1 Si 0.29958(8) 0.34700(8) 0.11679(7) 0.0676(5) Uani 1 1 d . . .
C55 C 0.3760(3) 0.3432(4) 0.0937(3) 0.108(3) Uani 1 1 d . . .
H55A H 0.3877 0.3757 0.0821 0.162 Uiso 1 1 calc R . .
H55B H 0.3770 0.3188 0.0690 0.162 Uiso 1 1 calc R . .
H55C H 0.4031 0.3329 0.1179 0.162 Uiso 1 1 calc R . .
C56 C 0.2535(3) 0.3628(3) 0.0657(2) 0.078(2) Uani 1 1 d . . .
H56A H 0.2120 0.3618 0.0739 0.118 Uiso 1 1 calc R . .
H56B H 0.2609 0.3387 0.0415 0.118 Uiso 1 1 calc R . .
H56C H 0.2636 0.3961 0.0551 0.118 Uiso 1 1 calc R . .
C57 C 0.2775(5) 0.2812(3) 0.1319(3) 0.121(4) Uani 1 1 d . . .
H57A H 0.3019 0.2693 0.1572 0.181 Uiso 1 1 calc R . .
H57B H 0.2830 0.2596 0.1055 0.181 Uiso 1 1 calc R . .
H57C H 0.2362 0.2807 0.1407 0.181 Uiso 1 1 calc R . .
Si2 Si 0.23497(6) 0.39024(7) 0.19568(6) 0.0553(4) Uani 1 1 d . . .
C58 C 0.2237(2) 0.4532(2) 0.21986(19) 0.0583(17) Uani 1 1 d . . .
H58A H 0.2618 0.4681 0.2272 0.087 Uiso 1 1 calc R . .
H58B H 0.2003 0.4506 0.2475 0.087 Uiso 1 1 calc R . .
H58C H 0.2030 0.4740 0.1976 0.087 Uiso 1 1 calc R . .
C59 C 0.1644(3) 0.3746(3) 0.1647(2) 0.084(2) Uani 1 1 d . . .
H59A H 0.1586 0.3978 0.1394 0.125 Uiso 1 1 calc R . .
H59B H 0.1315 0.3773 0.1857 0.125 Uiso 1 1 calc R . .
H59C H 0.1666 0.3407 0.1529 0.125 Uiso 1 1 calc R . .
C60 C 0.2397(3) 0.3435(3) 0.2432(2) 0.0699(19) Uani 1 1 d . . .
H60A H 0.2383 0.3099 0.2306 0.105 Uiso 1 1 calc R . .
H60B H 0.2067 0.3483 0.2639 0.105 Uiso 1 1 calc R . .
H60C H 0.2766 0.3481 0.2600 0.105 Uiso 1 1 calc R . .
Pb1A Pb 0.893552(7) 0.408302(7) 0.191439(6) 0.03446(6) Uani 1 1 d . . .
C1A C 0.9061(2) 0.39071(19) 0.34484(18) 0.0411(12) Uani 1 1 d . . .
N1A N 0.85366(17) 0.41506(15) 0.34460(14) 0.0405(10) Uani 1 1 d . . .
C2A C 0.8337(2) 0.42548(18) 0.30057(17) 0.0373(11) Uani 1 1 d . . .
H2A H 0.7984 0.4423 0.2930 0.045 Uiso 1 1 calc R . .
C3A C 0.87339(19) 0.40747(16) 0.27021(17) 0.0340(11) Uani 1 1 d . . .
N2A N 0.91654(16) 0.38667(14) 0.29928(14) 0.0360(9) Uani 1 1 d . . .
C4A C 0.8225(2) 0.4262(2) 0.38570(18) 0.0465(13) Uani 1 1 d . . .
C5A C 0.7730(3) 0.3979(2) 0.39595(19) 0.0523(15) Uani 1 1 d . . .
C6A C 0.7453(3) 0.4091(3) 0.4366(2) 0.076(2) Uani 1 1 d . . .
H6A H 0.7109 0.3914 0.4446 0.092 Uiso 1 1 calc R . .
C7A C 0.7662(4) 0.4446(3) 0.4650(3) 0.084(2) Uani 1 1 d . . .
H7A H 0.7465 0.4507 0.4927 0.101 Uiso 1 1 calc R . .
C8A C 0.8152(4) 0.4722(3) 0.4549(2) 0.076(2) Uani 1 1 d . . .
H8A H 0.8291 0.4969 0.4753 0.091 Uiso 1 1 calc R . .
C9A C 0.8448(3) 0.4631(2) 0.4134(2) 0.0604(16) Uani 1 1 d . . .
C10A C 0.7509(3) 0.3576(2) 0.3656(2) 0.0573(15) Uani 1 1 d . . .
H10A H 0.7737 0.3595 0.3368 0.069 Uiso 1 1 calc R . .
C11A C 0.7632(6) 0.3075(3) 0.3863(4) 0.152(5) Uani 1 1 d . . .
H11D H 0.8051 0.3046 0.3933 0.229 Uiso 1 1 calc R . .
H11E H 0.7518 0.2814 0.3648 0.229 Uiso 1 1 calc R . .
H11F H 0.7407 0.3038 0.4143 0.229 Uiso 1 1 calc R . .
C12A C 0.6869(4) 0.3628(5) 0.3529(4) 0.161(5) Uani 1 1 d . . .
H12D H 0.6632 0.3617 0.3804 0.241 Uiso 1 1 calc R . .
H12E H 0.6755 0.3354 0.3327 0.241 Uiso 1 1 calc R . .
H12F H 0.6807 0.3944 0.3372 0.241 Uiso 1 1 calc R . .
C13A C 0.8981(4) 0.4932(3) 0.4017(3) 0.085(2) Uani 1 1 d . . .
H13A H 0.9259 0.4707 0.3857 0.102 Uiso 1 1 calc R . .
C14A C 0.9317(4) 0.5168(3) 0.4415(3) 0.112(3) Uani 1 1 d . . .
H14D H 0.9080 0.5432 0.4549 0.168 Uiso 1 1 calc R . .
H14E H 0.9686 0.5308 0.4306 0.168 Uiso 1 1 calc R . .
H14F H 0.9401 0.4915 0.4646 0.168 Uiso 1 1 calc R . .
C15A C 0.8801(5) 0.5343(4) 0.3679(3) 0.116(4) Uani 1 1 d . . .
H15D H 0.8590 0.5195 0.3421 0.175 Uiso 1 1 calc R . .
H15E H 0.9153 0.5513 0.3570 0.175 Uiso 1 1 calc R . .
H15F H 0.8547 0.5583 0.3832 0.175 Uiso 1 1 calc R . .
C16A C 0.9697(2) 0.36403(18) 0.28373(18) 0.0398(12) Uani 1 1 d . . .
C17A C 0.9692(2) 0.31382(19) 0.2733(2) 0.0459(13) Uani 1 1 d . . .
C18A C 1.0219(3) 0.2920(2) 0.2614(2) 0.0602(17) Uani 1 1 d . . .
H18A H 1.0227 0.2577 0.2539 0.072 Uiso 1 1 calc R . .
C19A C 1.0732(2) 0.3190(2) 0.2601(2) 0.0594(17) Uani 1 1 d . . .
H19A H 1.1092 0.3031 0.2532 0.071 Uiso 1 1 calc R . .
C20A C 1.0721(2) 0.3693(2) 0.2690(2) 0.0528(15) Uani 1 1 d . . .
H20A H 1.1072 0.3879 0.2670 0.063 Uiso 1 1 calc R . .
C21A C 1.0204(2) 0.39309(19) 0.28091(19) 0.0438(13) Uani 1 1 d . . .
C22A C 0.9129(2) 0.2839(2) 0.2750(2) 0.0608(17) Uani 1 1 d . . .
H22A H 0.8796 0.3079 0.2724 0.073 Uiso 1 1 calc R . .
C23A C 0.9068(3) 0.2576(3) 0.3202(3) 0.093(3) Uani 1 1 d . . .
H23D H 0.9389 0.2338 0.3240 0.139 Uiso 1 1 calc R . .
H23E H 0.8692 0.2400 0.3209 0.139 Uiso 1 1 calc R . .
H23F H 0.9083 0.2820 0.3449 0.139 Uiso 1 1 calc R . .
C24A C 0.9070(3) 0.2477(2) 0.2359(2) 0.0717(19) Uani 1 1 d . . .
H24D H 0.9090 0.2658 0.2070 0.108 Uiso 1 1 calc R . .
H24E H 0.8693 0.2304 0.2378 0.108 Uiso 1 1 calc R . .
H24F H 0.9390 0.2234 0.2374 0.108 Uiso 1 1 calc R . .
C25A C 1.0190(2) 0.4486(2) 0.2884(2) 0.0546(16) Uani 1 1 d . . .
H25A H 0.9772 0.4585 0.2928 0.066 Uiso 1 1 calc R . .
C26A C 1.0533(4) 0.4628(3) 0.3318(3) 0.090(2) Uani 1 1 d . . .
H26D H 1.0366 0.4454 0.3579 0.135 Uiso 1 1 calc R . .
H26E H 1.0506 0.4987 0.3366 0.135 Uiso 1 1 calc R . .
H26F H 1.0945 0.4533 0.3285 0.135 Uiso 1 1 calc R . .
C27A C 1.0421(3) 0.4769(2) 0.2479(2) 0.0682(19) Uani 1 1 d . . .
H27D H 1.0828 0.4672 0.2423 0.102 Uiso 1 1 calc R . .
H27E H 1.0404 0.5126 0.2541 0.102 Uiso 1 1 calc R . .
H27F H 1.0180 0.4693 0.2210 0.102 Uiso 1 1 calc R . .
C28A C 0.8658(2) 0.57325(18) 0.16386(17) 0.0393(12) Uani 1 1 d . . .
N3A N 0.86122(18) 0.57164(14) 0.20966(13) 0.0366(9) Uani 1 1 d . . .
C29A C 0.8610(2) 0.52336(17) 0.22636(17) 0.0352(11) Uani 1 1 d . . .
H29A H 0.8576 0.5142 0.2574 0.042 Uiso 1 1 calc R . .
C30A C 0.8664(2) 0.49164(18) 0.19115(16) 0.0341(11) Uani 1 1 d . . .
N4A N 0.86944(16) 0.52413(14) 0.15333(13) 0.0331(9) Uani 1 1 d . . .
C31A C 0.8518(3) 0.61467(18) 0.23809(18) 0.0469(13) Uani 1 1 d . . .
C32A C 0.7950(3) 0.6349(2) 0.2401(2) 0.0596(17) Uani 1 1 d . . .
C33A C 0.7874(4) 0.6751(3) 0.2685(3) 0.084(2) Uani 1 1 d . . .
H33A H 0.7496 0.6896 0.2711 0.101 Uiso 1 1 calc R . .
C34A C 0.8330(4) 0.6945(2) 0.2929(3) 0.083(2) Uani 1 1 d . . .
H34A H 0.8265 0.7227 0.3115 0.099 Uiso 1 1 calc R . .
C35A C 0.8890(4) 0.6741(2) 0.2911(2) 0.074(2) Uani 1 1 d . . .
H35A H 0.9201 0.6874 0.3090 0.088 Uiso 1 1 calc R . .
C36A C 0.8986(3) 0.63314(19) 0.2624(2) 0.0524(15) Uani 1 1 d . . .
C37A C 0.7443(3) 0.6135(3) 0.2135(3) 0.076(2) Uani 1 1 d . . .
H37A H 0.7606 0.5883 0.1921 0.092 Uiso 1 1 calc R . .
C38A C 0.7018(5) 0.5872(6) 0.2435(4) 0.187(7) Uani 1 1 d . . .
H38D H 0.6868 0.6105 0.2662 0.281 Uiso 1 1 calc R . .
H38E H 0.7217 0.5597 0.2589 0.281 Uiso 1 1 calc R . .
H38F H 0.6692 0.5743 0.2251 0.281 Uiso 1 1 calc R . .
C39A C 0.7155(6) 0.6541(4) 0.1848(4) 0.162(5) Uani 1 1 d . . .
H39D H 0.7074 0.6830 0.2039 0.243 Uiso 1 1 calc R . .
H39E H 0.6786 0.6416 0.1718 0.243 Uiso 1 1 calc R . .
H39F H 0.7419 0.6637 0.1602 0.243 Uiso 1 1 calc R . .
C40A C 0.9597(3) 0.6113(2) 0.2579(2) 0.0608(17) Uani 1 1 d . . .
H40A H 0.9548 0.5746 0.2549 0.073 Uiso 1 1 calc R . .
C41A C 1.0012(3) 0.6201(3) 0.2982(2) 0.080(2) Uani 1 1 d . . .
H41D H 1.0074 0.6558 0.3021 0.121 Uiso 1 1 calc R . .
H41E H 1.0388 0.6039 0.2924 0.121 Uiso 1 1 calc R . .
H41F H 0.9839 0.6063 0.3258 0.121 Uiso 1 1 calc R . .
C42A C 0.9890(3) 0.6295(3) 0.2141(2) 0.077(2) Uani 1 1 d . . .
H42D H 0.9949 0.6654 0.2158 0.116 Uiso 1 1 calc R . .
H42E H 0.9637 0.6217 0.1880 0.116 Uiso 1 1 calc R . .
H42F H 1.0269 0.6129 0.2105 0.116 Uiso 1 1 calc R . .
C43A C 0.8742(2) 0.50653(18) 0.10751(16) 0.0374(11) Uani 1 1 d . . .
C44A C 0.8230(2) 0.4978(2) 0.08220(17) 0.0423(12) Uani 1 1 d . . .
C45A C 0.8294(3) 0.4815(2) 0.03790(18) 0.0523(14) Uani 1 1 d . . .
H45A H 0.7955 0.4753 0.0199 0.063 Uiso 1 1 calc R . .
C46A C 0.8840(3) 0.4739(2) 0.01943(19) 0.0592(16) Uani 1 1 d . . .
H46A H 0.8872 0.4628 -0.0111 0.071 Uiso 1 1 calc R . .
C47A C 0.9341(3) 0.4824(2) 0.04492(19) 0.0522(14) Uani 1 1 d . . .
H47A H 0.9715 0.4772 0.0318 0.063 Uiso 1 1 calc R . .
C48A C 0.9302(2) 0.49860(19) 0.08983(17) 0.0418(12) Uani 1 1 d . . .
C49A C 0.7624(2) 0.5074(2) 0.10168(18) 0.0478(14) Uani 1 1 d . . .
H49A H 0.7667 0.5075 0.1355 0.057 Uiso 1 1 calc R . .
C50A C 0.7179(2) 0.4675(2) 0.0895(2) 0.0584(16) Uani 1 1 d . . .
H50D H 0.7124 0.4665 0.0565 0.088 Uiso 1 1 calc R . .
H50E H 0.6805 0.4751 0.1040 0.088 Uiso 1 1 calc R . .
H50F H 0.7322 0.4352 0.1002 0.088 Uiso 1 1 calc R . .
C51A C 0.7407(3) 0.5586(2) 0.0878(2) 0.0655(17) Uani 1 1 d . . .
H51D H 0.7400 0.5611 0.0546 0.098 Uiso 1 1 calc R . .
H51E H 0.7671 0.5839 0.1004 0.098 Uiso 1 1 calc R . .
H51F H 0.7011 0.5638 0.0995 0.098 Uiso 1 1 calc R . .
C52A C 0.9849(2) 0.5096(2) 0.11715(19) 0.0466(13) Uani 1 1 d . . .
H52A H 0.9734 0.5121 0.1498 0.056 Uiso 1 1 calc R . .
C53A C 1.0315(2) 0.4687(2) 0.1135(2) 0.0578(16) Uani 1 1 d . . .
H53D H 1.0142 0.4367 0.1220 0.087 Uiso 1 1 calc R . .
H53E H 1.0643 0.4763 0.1341 0.087 Uiso 1 1 calc R . .
H53F H 1.0456 0.4669 0.0822 0.087 Uiso 1 1 calc R . .
C54A C 1.0109(3) 0.5597(2) 0.1031(2) 0.0621(16) Uani 1 1 d . . .
H54D H 1.0236 0.5579 0.0715 0.093 Uiso 1 1 calc R . .
H54E H 1.0446 0.5675 0.1227 0.093 Uiso 1 1 calc R . .
H54F H 0.9811 0.5856 0.1062 0.093 Uiso 1 1 calc R . .
N5A N 0.81085(18) 0.36983(16) 0.15985(15) 0.0465(11) Uani 1 1 d . . .
Si1A Si 0.74705(6) 0.36641(6) 0.18995(5) 0.0461(4) Uani 1 1 d . . .
C55A C 0.7250(2) 0.4283(2) 0.21281(19) 0.0495(14) Uani 1 1 d . . .
H55D H 0.7601 0.4473 0.2210 0.074 Uiso 1 1 calc R . .
H55E H 0.7008 0.4236 0.2398 0.074 Uiso 1 1 calc R . .
H55F H 0.7025 0.4463 0.1896 0.074 Uiso 1 1 calc R . .
C56A C 0.7515(3) 0.3210(2) 0.2379(2) 0.0585(16) Uani 1 1 d . . .
H56D H 0.7618 0.2882 0.2261 0.088 Uiso 1 1 calc R . .
H56E H 0.7135 0.3192 0.2531 0.088 Uiso 1 1 calc R . .
H56F H 0.7816 0.3318 0.2597 0.088 Uiso 1 1 calc R . .
C57A C 0.6831(2) 0.3442(3) 0.1543(2) 0.0606(17) Uani 1 1 d . . .
H57D H 0.6756 0.3679 0.1297 0.091 Uiso 1 1 calc R . .
H57E H 0.6483 0.3414 0.1733 0.091 Uiso 1 1 calc R . .
H57F H 0.6924 0.3117 0.1413 0.091 Uiso 1 1 calc R . .
Si2A Si 0.82586(7) 0.33310(7) 0.11442(6) 0.0572(4) Uani 1 1 d . . .
C58A C 0.9027(3) 0.3421(3) 0.0938(3) 0.088(3) Uani 1 1 d . . .
H58D H 0.9088 0.3771 0.0862 0.132 Uiso 1 1 calc R . .
H58E H 0.9090 0.3216 0.0668 0.132 Uiso 1 1 calc R . .
H58F H 0.9305 0.3322 0.1177 0.132 Uiso 1 1 calc R . .
C59A C 0.7793(3) 0.3448(3) 0.0622(2) 0.0685(18) Uani 1 1 d . . .
H59D H 0.7380 0.3394 0.0695 0.103 Uiso 1 1 calc R . .
H59E H 0.7909 0.3219 0.0380 0.103 Uiso 1 1 calc R . .
H59F H 0.7848 0.3790 0.0520 0.103 Uiso 1 1 calc R . .
C60A C 0.8165(3) 0.2647(2) 0.1260(3) 0.080(2) Uani 1 1 d . . .
H60D H 0.8462 0.2538 0.1481 0.119 Uiso 1 1 calc R . .
H60E H 0.8211 0.2461 0.0976 0.119 Uiso 1 1 calc R . .
H60F H 0.7774 0.2587 0.1383 0.119 Uiso 1 1 calc R . .
K1 K 0.95118(5) 0.75408(4) 0.01510(4) 0.0472(3) Uani 1 1 d . . .
O101 O 0.9247(2) 0.77808(17) 0.10367(14) 0.0678(12) Uani 1 1 d . . .
O102 O 1.00035(19) 0.83828(17) 0.05155(17) 0.0708(13) Uani 1 1 d . . .
O103 O 1.0071(2) 0.82573(18) -0.04167(18) 0.0792(14) Uani 1 1 d . . .
O104 O 0.9758(2) 0.73023(19) -0.07315(14) 0.0726(13) Uani 1 1 d . . .
O105 O 0.90343(18) 0.66666(15) -0.02167(17) 0.0661(12) Uani 1 1 d . . .
O106 O 0.90180(19) 0.68220(16) 0.07121(16) 0.0674(12) Uani 1 1 d . . .
C101 C 0.9632(3) 0.8159(3) 0.1224(2) 0.085(2) Uani 1 1 d . . .
H10B H 1.0019 0.8012 0.1296 0.102 Uiso 1 1 calc R . .
H10C H 0.9465 0.8291 0.1508 0.102 Uiso 1 1 calc R . .
C102 C 0.9705(3) 0.8561(3) 0.0899(3) 0.077(2) Uani 1 1 d . . .
H10D H 0.9316 0.8692 0.0806 0.092 Uiso 1 1 calc R . .
H10E H 0.9930 0.8835 0.1041 0.092 Uiso 1 1 calc R . .
C103 C 1.0169(4) 0.8775(3) 0.0222(3) 0.099(3) Uani 1 1 d . . .
H10F H 1.0436 0.9006 0.0384 0.118 Uiso 1 1 calc R . .
H10G H 0.9818 0.8963 0.0124 0.118 Uiso 1 1 calc R . .
C104 C 1.0469(4) 0.8560(3) -0.0181(4) 0.102(3) Uani 1 1 d . . .
H10H H 1.0608 0.8830 -0.0382 0.122 Uiso 1 1 calc R . .
H10I H 1.0813 0.8363 -0.0081 0.122 Uiso 1 1 calc R . .
C105 C 1.0328(4) 0.8021(4) -0.0807(3) 0.102(3) Uani 1 1 d . . .
H10J H 1.0671 0.7821 -0.0711 0.122 Uiso 1 1 calc R . .
H10K H 1.0461 0.8275 -0.1026 0.122 Uiso 1 1 calc R . .
C106 C 0.9880(4) 0.7697(4) -0.1023(3) 0.098(3) Uani 1 1 d . . .
H10L H 0.9519 0.7890 -0.1084 0.117 Uiso 1 1 calc R . .
H10M H 1.0028 0.7569 -0.1315 0.117 Uiso 1 1 calc R . .
C107 C 0.9373(3) 0.6943(3) -0.0931(2) 0.083(2) Uani 1 1 d . . .
H10N H 0.9533 0.6827 -0.1223 0.100 Uiso 1 1 calc R . .
H10O H 0.8984 0.7095 -0.0990 0.100 Uiso 1 1 calc R . .
C108 C 0.9313(3) 0.6521(3) -0.0615(3) 0.080(2) Uani 1 1 d . . .
H10P H 0.9084 0.6254 -0.0764 0.096 Uiso 1 1 calc R . .
H10Q H 0.9707 0.6388 -0.0539 0.096 Uiso 1 1 calc R . .
C109 C 0.8954(3) 0.6271(2) 0.0096(3) 0.082(2) Uani 1 1 d . . .
H10R H 0.9338 0.6124 0.0178 0.099 Uiso 1 1 calc R . .
H10S H 0.8708 0.6009 -0.0044 0.099 Uiso 1 1 calc R . .
C110 C 0.8666(3) 0.6466(3) 0.0510(3) 0.081(2) Uani 1 1 d . . .
H11G H 0.8282 0.6613 0.0427 0.097 Uiso 1 1 calc R . .
H11H H 0.8597 0.6192 0.0726 0.097 Uiso 1 1 calc R . .
C111 C 0.8781(4) 0.7018(3) 0.1125(3) 0.089(3) Uani 1 1 d . . .
H11I H 0.8714 0.6743 0.1342 0.107 Uiso 1 1 calc R . .
H11J H 0.8400 0.7179 0.1060 0.107 Uiso 1 1 calc R . .
C112 C 0.9181(4) 0.7376(3) 0.1327(3) 0.094(3) Uani 1 1 d . . .
H11K H 0.9025 0.7489 0.1622 0.112 Uiso 1 1 calc R . .
H11L H 0.9566 0.7218 0.1383 0.112 Uiso 1 1 calc R . .
K2 K 0.53314(6) 0.24780(4) 0.99913(4) 0.0525(3) Uani 1 1 d . . .
O201 O 0.5765(2) 0.2268(2) 0.91236(16) 0.0820(14) Uani 1 1 d . . .
O202 O 0.4932(2) 0.1646(2) 0.9552(2) 0.0950(17) Uani 1 1 d . . .
O203 O 0.4704(2) 0.17289(19) 1.0466(2) 0.0934(17) Uani 1 1 d . . .
O204 O 0.4973(2) 0.26584(17) 1.08645(15) 0.0701(12) Uani 1 1 d . . .
O205 O 0.57951(18) 0.33055(14) 1.04557(15) 0.0590(11) Uani 1 1 d . . .
O206 O 0.5932(2) 0.32122(17) 0.95235(16) 0.0695(12) Uani 1 1 d . . .
C201 C 0.5403(4) 0.1908(4) 0.8889(3) 0.110(3) Uani 1 1 d . . .
H20B H 0.5608 0.1792 0.8614 0.132 Uiso 1 1 calc R . .
H20C H 0.5032 0.2067 0.8791 0.132 Uiso 1 1 calc R . .
C202 C 0.5272(4) 0.1484(4) 0.9179(4) 0.113(4) Uani 1 1 d . . .
H20D H 0.5053 0.1231 0.9003 0.136 Uiso 1 1 calc R . .
H20E H 0.5642 0.1333 0.9291 0.136 Uiso 1 1 calc R . .
C203 C 0.4694(5) 0.1243(3) 0.9796(5) 0.133(4) Uani 1 1 d . . .
H20F H 0.5012 0.1032 0.9921 0.160 Uiso 1 1 calc R . .
H20G H 0.4443 0.1038 0.9595 0.160 Uiso 1 1 calc R . .
C204 C 0.4338(5) 0.1457(4) 1.0176(4) 0.124(4) Uani 1 1 d . . .
H20H H 0.4028 0.1676 1.0050 0.148 Uiso 1 1 calc R . .
H20I H 0.4147 0.1186 1.0347 0.148 Uiso 1 1 calc R . .
C205 C 0.4393(4) 0.1943(4) 1.0841(4) 0.114(3) Uani 1 1 d . . .
H20J H 0.4219 0.1678 1.1029 0.137 Uiso 1 1 calc R . .
H20K H 0.4073 0.2159 1.0726 0.137 Uiso 1 1 calc R . .
C206 C 0.4812(4) 0.2237(3) 1.1114(3) 0.101(3) Uani 1 1 d . . .
H20L H 0.4629 0.2338 1.1403 0.121 Uiso 1 1 calc R . .
H20M H 0.5163 0.2035 1.1185 0.121 Uiso 1 1 calc R . .
C207 C 0.5352(3) 0.2973(3) 1.1115(2) 0.077(2) Uani 1 1 d . . .
H20N H 0.5725 0.2800 1.1181 0.093 Uiso 1 1 calc R . .
H20O H 0.5169 0.3063 1.1407 0.093 Uiso 1 1 calc R . .
C208 C 0.5465(3) 0.3424(3) 1.0849(2) 0.0664(18) Uani 1 1 d . . .
H20P H 0.5089 0.3578 1.0757 0.080 Uiso 1 1 calc R . .
H20Q H 0.5685 0.3666 1.1038 0.080 Uiso 1 1 calc R . .
C209 C 0.5896(3) 0.3723(2) 1.0174(3) 0.073(2) Uani 1 1 d . . .
H20R H 0.6109 0.3981 1.0348 0.088 Uiso 1 1 calc R . .
H20S H 0.5517 0.3864 1.0072 0.088 Uiso 1 1 calc R . .
C210 C 0.6242(3) 0.3576(3) 0.9777(3) 0.084(2) Uani 1 1 d . . .
H21A H 0.6316 0.3870 0.9584 0.100 Uiso 1 1 calc R . .
H21B H 0.6624 0.3441 0.9879 0.100 Uiso 1 1 calc R . .
C211 C 0.6229(4) 0.3054(3) 0.9125(3) 0.094(3) Uani 1 1 d . . .
H21C H 0.6605 0.2894 0.9211 0.113 Uiso 1 1 calc R . .
H21D H 0.6317 0.3344 0.8931 0.113 Uiso 1 1 calc R . .
C212 C 0.5860(4) 0.2698(4) 0.8869(3) 0.102(3) Uani 1 1 d . . .
H21E H 0.5479 0.2855 0.8794 0.123 Uiso 1 1 calc R . .
H21F H 0.6054 0.2611 0.8581 0.123 Uiso 1 1 calc R . .
O1R O 1.0599(2) 0.7152(2) 0.0285(2) 0.0983(18) Uani 1 1 d . . .
C1R C 1.0591(4) 0.6661(3) 0.0399(4) 0.116(3) Uani 1 1 d . . .
H1R1 H 1.0555 0.6453 0.0124 0.139 Uiso 1 1 calc R . .
H1R2 H 1.0255 0.6589 0.0600 0.139 Uiso 1 1 calc R . .
C2R C 1.1142(5) 0.6563(4) 0.0634(6) 0.213(9) Uani 1 1 d . . .
H2R1 H 1.1062 0.6454 0.0949 0.256 Uiso 1 1 calc R . .
H2R2 H 1.1351 0.6291 0.0478 0.256 Uiso 1 1 calc R . .
C3R C 1.1487(4) 0.6976(3) 0.0644(3) 0.091(2) Uani 1 1 d . . .
H3R1 H 1.1868 0.6910 0.0497 0.109 Uiso 1 1 calc R . .
H3R2 H 1.1560 0.7084 0.0960 0.109 Uiso 1 1 calc R . .
C4R C 1.1148(4) 0.7361(3) 0.0386(3) 0.100(3) Uani 1 1 d . . .
H4R1 H 1.1102 0.7664 0.0572 0.120 Uiso 1 1 calc R . .
H4R2 H 1.1354 0.7451 0.0103 0.120 Uiso 1 1 calc R . .
O1S O 0.8510(3) 0.8012(2) -0.0140(3) 0.130(3) Uani 1 1 d . . .
C1S C 0.8494(4) 0.8437(4) -0.0397(4) 0.126(4) Uani 1 1 d . . .
H1S1 H 0.8805 0.8428 -0.0629 0.151 Uiso 1 1 calc R . .
H1S2 H 0.8557 0.8731 -0.0202 0.151 Uiso 1 1 calc R . .
C2S C 0.7919(5) 0.8459(5) -0.0613(4) 0.137(4) Uani 1 1 d . . .
H2S1 H 0.7937 0.8338 -0.0930 0.165 Uiso 1 1 calc R . .
H2S2 H 0.7766 0.8802 -0.0613 0.165 Uiso 1 1 calc R . .
C3S C 0.7544(4) 0.8125(4) -0.0329(4) 0.113(3) Uani 1 1 d . . .
H3S1 H 0.7354 0.8312 -0.0080 0.136 Uiso 1 1 calc R . .
H3S2 H 0.7238 0.7960 -0.0515 0.136 Uiso 1 1 calc R . .
C4S C 0.7977(4) 0.7760(3) -0.0147(3) 0.100(3) Uani 1 1 d . . .
H4S1 H 0.7869 0.7652 0.0162 0.120 Uiso 1 1 calc R . .
H4S2 H 0.7999 0.7465 -0.0347 0.120 Uiso 1 1 calc R . .
O1T O 0.6166(3) 0.2092(2) 1.0561(3) 0.152(3) Uani 1 1 d . . .
C1T C 0.6226(5) 0.1580(3) 1.0618(4) 0.123(4) Uani 1 1 d . . .
H1T1 H 0.6365 0.1498 1.0929 0.147 Uiso 1 1 calc R . .
H1T2 H 0.5851 0.1406 1.0558 0.147 Uiso 1 1 calc R . .
C2T C 0.6643(6) 0.1460(4) 1.0297(5) 0.163(5) Uani 1 1 d . . .
H2T1 H 0.6453 0.1375 1.0004 0.195 Uiso 1 1 calc R . .
H2T2 H 0.6881 0.1173 1.0400 0.195 Uiso 1 1 calc R . .
C3T C 0.7027(8) 0.1926(5) 1.0249(6) 0.241(10) Uani 1 1 d . . .
H3T1 H 0.7427 0.1867 1.0371 0.290 Uiso 1 1 calc R . .
H3T2 H 0.7055 0.2029 0.9927 0.290 Uiso 1 1 calc R . .
C4T C 0.6749(5) 0.2266(4) 1.0492(6) 0.168(6) Uani 1 1 d . . .
H4T1 H 0.6743 0.2587 1.0329 0.201 Uiso 1 1 calc R . .
H4T2 H 0.6951 0.2314 1.0788 0.201 Uiso 1 1 calc R . .
O1U O 0.4259(2) 0.2819(2) 0.9746(2) 0.0988(18) Uani 1 1 d . . .
C1U C 0.4284(4) 0.3307(3) 0.9663(4) 0.130(4) Uani 1 1 d . . .
H1U1 H 0.4602 0.3381 0.9446 0.156 Uiso 1 1 calc R . .
H1U2 H 0.4361 0.3493 0.9947 0.156 Uiso 1 1 calc R . .
C2U C 0.3717(5) 0.3448(4) 0.9470(6) 0.202(8) Uani 1 1 d . . .
H2U1 H 0.3518 0.3681 0.9678 0.242 Uiso 1 1 calc R . .
H2U2 H 0.3775 0.3618 0.9176 0.242 Uiso 1 1 calc R . .
C3U C 0.3375(4) 0.3033(4) 0.9406(4) 0.112(3) Uani 1 1 d . . .
H3U1 H 0.3306 0.2972 0.9078 0.135 Uiso 1 1 calc R . .
H3U2 H 0.2992 0.3072 0.9557 0.135 Uiso 1 1 calc R . .
C4U C 0.3710(5) 0.2625(4) 0.9611(4) 0.135(4) Uani 1 1 d . . .
H4U1 H 0.3501 0.2491 0.9878 0.162 Uiso 1 1 calc R . .
H4U2 H 0.3763 0.2354 0.9389 0.162 Uiso 1 1 calc R . .
O1Q O 0.6188(5) 0.5734(5) 0.3985(5) 0.211(5) Uani 1 1 d . . .
C1Q C 0.6406(6) 0.5267(5) 0.4010(4) 0.147(5) Uani 1 1 d . . .
H1Q1 H 0.6111 0.5019 0.3910 0.177 Uiso 1 1 calc R . .
H1Q2 H 0.6537 0.5187 0.4323 0.177 Uiso 1 1 calc R . .
C2Q C 0.6920(6) 0.5286(5) 0.3686(4) 0.136(4) Uani 1 1 d . . .
H2Q1 H 0.7213 0.5027 0.3762 0.163 Uiso 1 1 calc R . .
H2Q2 H 0.6788 0.5241 0.3368 0.163 Uiso 1 1 calc R . .
C3Q C 0.7163(6) 0.5785(6) 0.3758(5) 0.157(5) Uani 1 1 d . . .
H3Q1 H 0.7366 0.5908 0.3484 0.188 Uiso 1 1 calc R . .
H3Q2 H 0.7439 0.5792 0.4020 0.188 Uiso 1 1 calc R . .
C4Q C 0.6631(8) 0.6076(6) 0.3851(7) 0.202(8) Uani 1 1 d . . .
H4Q1 H 0.6708 0.6319 0.4097 0.242 Uiso 1 1 calc R . .
H4Q2 H 0.6505 0.6259 0.3575 0.242 Uiso 1 1 calc R . .
O1P O 0.1239(6) 0.5731(5) 0.3877(5) 0.221(5) Uani 1 1 d . . .
C1P C 0.1491(9) 0.5370(8) 0.4137(5) 0.231(10) Uani 1 1 d . . .
H1P1 H 0.1219 0.5090 0.4188 0.277 Uiso 1 1 calc R . .
H1P2 H 0.1624 0.5502 0.4434 0.277 Uiso 1 1 calc R . .
C2P C 0.2010(8) 0.5216(6) 0.3841(8) 0.204(8) Uani 1 1 d . . .
H2P1 H 0.2375 0.5224 0.4026 0.245 Uiso 1 1 calc R . .
H2P2 H 0.1950 0.4871 0.3733 0.245 Uiso 1 1 calc R . .
C3P C 0.2068(9) 0.5526(9) 0.3474(7) 0.262(12) Uani 1 1 d . . .
H3P1 H 0.2454 0.5695 0.3483 0.314 Uiso 1 1 calc R . .
H3P2 H 0.2034 0.5337 0.3187 0.314 Uiso 1 1 calc R . .
C4P C 0.1627(9) 0.5863(7) 0.3506(7) 0.221(8) Uani 1 1 d . . .
H4P1 H 0.1402 0.5873 0.3217 0.265 Uiso 1 1 calc R . .
H4P2 H 0.1794 0.6197 0.3561 0.265 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Pb1 N5 2.333(4) . ?
Pb1 C30 2.339(5) . ?
Pb1 C3 2.362(5) . ?
C1 N1 1.368(6) . ?
C1 N2 1.368(6) . ?
N1 C2 1.397(6) . ?
N1 C4 1.440(6) . ?
C2 C3 1.362(6) . ?
C2 H2 0.9500 . ?
C3 N2 1.422(6) . ?
N2 C16 1.440(5) . ?
C4 C9 1.375(8) . ?
C4 C5 1.410(8) . ?
C5 C6 1.402(8) . ?
C5 C10 1.502(9) . ?
C6 C7 1.375(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.344(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(9) . ?
C8 H8 0.9500 . ?
C9 C13 1.515(10) . ?
C10 C12 1.479(10) . ?
C10 C11 1.536(10) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.522(11) . ?
C13 C15 1.538(11) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.388(7) . ?
C16 C21 1.416(6) . ?
C17 C18 1.394(7) . ?
C17 C22 1.510(7) . ?
C18 C19 1.382(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(7) . ?
C20 H20 0.9500 . ?
C21 C25 1.504(7) . ?
C22 C23 1.499(8) . ?
C22 C24 1.515(8) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.516(7) . ?
C25 C26 1.523(8) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N3 1.361(7) . ?
C28 N4 1.367(6) . ?
N3 C29 1.390(6) . ?
N3 C31 1.467(7) . ?
C29 C30 1.341(7) . ?
C29 H29 0.9500 . ?
C30 N4 1.419(6) . ?
N4 C43 1.437(6) . ?
C31 C36 1.387(8) . ?
C31 C32 1.396(9) . ?
C32 C33 1.398(8) . ?
C32 C37 1.499(9) . ?
C33 C34 1.361(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.355(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.408(10) . ?
C35 H35 0.9500 . ?
C36 C40 1.493(12) . ?
C37 C39 1.531(9) . ?
C37 C38 1.531(9) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.509(14) . ?
C40 C41 1.558(12) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.391(7) . ?
C43 C44 1.402(6) . ?
C44 C45 1.397(7) . ?
C44 C49 1.509(7) . ?
C45 C46 1.382(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.374(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(8) . ?
C47 H47 0.9500 . ?
C48 C52 1.529(7) . ?
C49 C50 1.532(8) . ?
C49 C51 1.533(7) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.514(9) . ?
C52 C53 1.539(9) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N5 Si1 1.699(5) . ?
N5 Si2 1.712(5) . ?
Si1 C56 1.875(7) . ?
Si1 C55 1.879(8) . ?
Si1 C57 1.898(8) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
Si2 C58 1.858(7) . ?
Si2 C60 1.886(6) . ?
Si2 C59 1.891(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
Pb1A C30A 2.330(5) . ?
Pb1A N5A 2.339(4) . ?
Pb1A C3A 2.368(5) . ?
C1A N1A 1.365(6) . ?
C1A N2A 1.369(6) . ?
N1A C2A 1.398(6) . ?
N1A C4A 1.441(7) . ?
C2A C3A 1.367(7) . ?
C2A H2A 0.9500 . ?
C3A N2A 1.414(6) . ?
N2A C16A 1.436(6) . ?
C4A C9A 1.380(8) . ?
C4A C5A 1.398(8) . ?
C5A C6A 1.390(8) . ?
C5A C10A 1.492(9) . ?
C6A C7A 1.356(10) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.378(10) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.422(9) . ?
C8A H8A 0.9500 . ?
C9A C13A 1.505(10) . ?
C10A C11A 1.507(10) . ?
C10A C12A 1.511(10) . ?
C10A H10A 1.0000 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A C14A 1.532(10) . ?
C13A C15A 1.543(12) . ?
C13A H13A 1.0000 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A C17A 1.388(7) . ?
C16A C21A 1.400(7) . ?
C17A C18A 1.388(7) . ?
C17A C22A 1.518(7) . ?
C18A C19A 1.379(8) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.380(8) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.390(7) . ?
C20A H20A 0.9500 . ?
C21A C25A 1.512(7) . ?
C22A C23A 1.514(10) . ?
C22A C24A 1.516(9) . ?
C22A H22A 1.0000 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A C27A 1.516(8) . ?
C25A C26A 1.539(9) . ?
C25A H25A 1.0000 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A N3A 1.354(6) . ?
C28A N4A 1.363(6) . ?
N3A C29A 1.391(6) . ?
N3A C31A 1.447(6) . ?
C29A C30A 1.350(7) . ?
C29A H29A 0.9500 . ?
C30A N4A 1.419(6) . ?
N4A C43A 1.435(6) . ?
C31A C36A 1.373(8) . ?
C31A C32A 1.408(8) . ?
C32A C33A 1.382(9) . ?
C32A C37A 1.507(10) . ?
C33A C34A 1.363(11) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.393(10) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.409(8) . ?
C35A H35A 0.9500 . ?
C36A C40A 1.520(9) . ?
C37A C38A 1.495(12) . ?
C37A C39A 1.528(11) . ?
C37A H37A 1.0000 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A C41A 1.528(9) . ?
C40A C42A 1.539(9) . ?
C40A H40A 1.0000 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A C44A 1.400(7) . ?
C43A C48A 1.399(7) . ?
C44A C45A 1.385(7) . ?
C44A C49A 1.524(7) . ?
C45A C46A 1.378(8) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.382(8) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.396(7) . ?
C47A H47A 0.9500 . ?
C48A C52A 1.508(7) . ?
C49A C50A 1.520(8) . ?
C49A C51A 1.521(8) . ?
C49A H49A 1.0000 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C52A C54A 1.533(8) . ?
C52A C53A 1.536(7) . ?
C52A H52A 1.0000 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
N5A Si2A 1.701(5) . ?
N5A Si1A 1.714(4) . ?
Si1A C55A 1.869(6) . ?
Si1A C56A 1.871(6) . ?
Si1A C57A 1.888(6) . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
Si2A C58A 1.876(7) . ?
Si2A C59A 1.887(7) . ?
Si2A C60A 1.888(7) . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
K1 O1R 2.718(5) . ?
K1 O104 2.739(4) . ?
K1 O102 2.746(4) . ?
K1 O1S 2.746(5) . ?
K1 O101 2.759(4) . ?
K1 O106 2.790(4) . ?
K1 O105 2.809(4) . ?
K1 O103 2.861(5) . ?
K1 C1R 3.490(9) . ?
O101 C112 1.396(9) . ?
O101 C101 1.452(8) . ?
O102 C102 1.409(8) . ?
O102 C103 1.419(9) . ?
O103 C104 1.402(10) . ?
O103 C105 1.443(9) . ?
O104 C106 1.397(9) . ?
O104 C107 1.429(8) . ?
O105 C108 1.395(9) . ?
O105 C109 1.422(8) . ?
O106 C110 1.382(8) . ?
O106 C111 1.436(9) . ?
C101 C102 1.455(10) . ?
C101 H10B 0.9900 . ?
C101 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C103 C104 1.493(11) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C104 H10I 0.9900 . ?
C105 C106 1.482(12) . ?
C105 H10J 0.9900 . ?
C105 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C106 H10M 0.9900 . ?
C107 C108 1.476(10) . ?
C107 H10N 0.9900 . ?
C107 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C108 H10Q 0.9900 . ?
C109 C110 1.485(10) . ?
C109 H10R 0.9900 . ?
C109 H10S 0.9900 . ?
C110 H11G 0.9900 . ?
C110 H11H 0.9900 . ?
C111 C112 1.450(11) . ?
C111 H11I 0.9900 . ?
C111 H11J 0.9900 . ?
C112 H11K 0.9900 . ?
C112 H11L 0.9900 . ?
K2 O1U 2.706(5) . ?
K2 O1T 2.732(7) . ?
K2 O202 2.742(5) . ?
K2 O204 2.748(5) . ?
K2 O206 2.779(5) . ?
K2 O201 2.805(5) . ?
K2 O205 2.818(4) . ?
K2 O203 2.849(5) . ?
K2 C1U 3.406(9) . ?
O201 C212 1.398(10) . ?
O201 C201 1.447(10) . ?
O202 C203 1.413(11) . ?
O202 C202 1.418(10) . ?
O203 C204 1.396(10) . ?
O203 C205 1.438(10) . ?
O204 C206 1.403(8) . ?
O204 C207 1.414(8) . ?
O205 C209 1.417(7) . ?
O205 C208 1.423(7) . ?
O206 C210 1.419(9) . ?
O206 C211 1.426(9) . ?
C201 C202 1.459(13) . ?
C201 H20B 0.9900 . ?
C201 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C202 H20E 0.9900 . ?
C203 C204 1.502(13) . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C204 H20I 0.9900 . ?
C205 C206 1.474(12) . ?
C205 H20J 0.9900 . ?
C205 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C206 H20M 0.9900 . ?
C207 C208 1.469(10) . ?
C207 H20N 0.9900 . ?
C207 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C208 H20Q 0.9900 . ?
C209 C210 1.469(10) . ?
C209 H20R 0.9900 . ?
C209 H20S 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.477(12) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
O1R C1R 1.363(9) . ?
O1R C4R 1.405(9) . ?
C1R C2R 1.455(11) . ?
C1R H1R1 0.9900 . ?
C1R H1R2 0.9900 . ?
C2R C3R 1.363(11) . ?
C2R H2R1 0.9900 . ?
C2R H2R2 0.9900 . ?
C3R C4R 1.498(10) . ?
C3R H3R1 0.9900 . ?
C3R H3R2 0.9900 . ?
C4R H4R1 0.9900 . ?
C4R H4R2 0.9900 . ?
O1S C1S 1.371(10) . ?
O1S C4S 1.393(9) . ?
C1S C2S 1.454(13) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.502(13) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.492(12) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
O1T C1T 1.395(10) . ?
O1T C4T 1.427(12) . ?
C1T C2T 1.386(12) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
C2T C3T 1.540(15) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.328(14) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
O1U C1U 1.341(9) . ?
O1U C4U 1.411(10) . ?
C1U C2U 1.458(11) . ?
C1U H1U1 0.9900 . ?
C1U H1U2 0.9900 . ?
C2U C3U 1.377(12) . ?
C2U H2U1 0.9900 . ?
C2U H2U2 0.9900 . ?
C3U C4U 1.468(12) . ?
C3U H3U1 0.9900 . ?
C3U H3U2 0.9900 . ?
C4U H4U1 0.9900 . ?
C4U H4U2 0.9900 . ?
O1Q C1Q 1.355(14) . ?
O1Q C4Q 1.427(17) . ?
C1Q C2Q 1.520(15) . ?
C1Q H1Q1 0.9900 . ?
C1Q H1Q2 0.9900 . ?
C2Q C3Q 1.470(15) . ?
C2Q H2Q1 0.9900 . ?
C2Q H2Q2 0.9900 . ?
C3Q C4Q 1.472(16) . ?
C3Q H3Q1 0.9900 . ?
C3Q H3Q2 0.9900 . ?
C4Q H4Q1 0.9900 . ?
C4Q H4Q2 0.9900 . ?
O1P C1P 1.362(16) . ?
O1P C4P 1.456(17) . ?
C1P C2P 1.54(2) . ?
C1P H1P1 0.9900 . ?
C1P H1P2 0.9900 . ?
C2P C3P 1.38(2) . ?
C2P H2P1 0.9900 . ?
C2P H2P2 0.9900 . ?
C3P C4P 1.359(18) . ?
C3P H3P1 0.9900 . ?
C3P H3P2 0.9900 . ?
C4P H4P1 0.9900 . ?
C4P H4P2 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
N5 Pb1 C30 101.94(16) . . ?
N5 Pb1 C3 100.81(15) . . ?
C30 Pb1 C3 88.10(15) . . ?
N1 C1 N2 100.8(4) . . ?
C1 N1 C2 112.5(4) . . ?
C1 N1 C4 120.8(4) . . ?
C2 N1 C4 126.6(4) . . ?
C3 C2 N1 109.0(4) . . ?
C3 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
C2 C3 N2 101.9(4) . . ?
C2 C3 Pb1 140.5(3) . . ?
N2 C3 Pb1 117.3(3) . . ?
C1 N2 C3 115.8(4) . . ?
C1 N2 C16 119.5(4) . . ?
C3 N2 C16 124.7(4) . . ?
C9 C4 C5 123.4(5) . . ?
C9 C4 N1 118.7(5) . . ?
C5 C4 N1 117.9(5) . . ?
C6 C5 C4 116.8(6) . . ?
C6 C5 C10 120.4(6) . . ?
C4 C5 C10 122.8(5) . . ?
C7 C6 C5 119.7(7) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 122.4(6) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C7 C8 C9 120.6(7) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 117.0(6) . . ?
C4 C9 C13 122.2(5) . . ?
C8 C9 C13 120.7(6) . . ?
C12 C10 C5 113.6(6) . . ?
C12 C10 C11 110.2(7) . . ?
C5 C10 C11 109.1(6) . . ?
C12 C10 H10 107.9 . . ?
C5 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 114.3(7) . . ?
C9 C13 C15 110.4(6) . . ?
C14 C13 C15 110.5(7) . . ?
C9 C13 H13 107.1 . . ?
C14 C13 H13 107.1 . . ?
C15 C13 H13 107.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 122.6(4) . . ?
C17 C16 N2 118.8(4) . . ?
C21 C16 N2 118.5(4) . . ?
C16 C17 C18 117.2(4) . . ?
C16 C17 C22 121.8(4) . . ?
C18 C17 C22 120.9(4) . . ?
C19 C18 C17 121.5(5) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 121.6(5) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 117.2(4) . . ?
C20 C21 C25 121.9(4) . . ?
C16 C21 C25 121.0(4) . . ?
C23 C22 C17 112.0(5) . . ?
C23 C22 C24 109.6(5) . . ?
C17 C22 C24 112.0(5) . . ?
C23 C22 H22 107.7 . . ?
C17 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
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 . . ?
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 . . ?
C21 C25 C27 112.1(5) . . ?
C21 C25 C26 111.1(4) . . ?
C27 C25 C26 109.9(5) . . ?
C21 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 N4 100.3(4) . . ?
C28 N3 C29 113.1(4) . . ?
C28 N3 C31 124.6(4) . . ?
C29 N3 C31 122.2(4) . . ?
C30 C29 N3 108.6(4) . . ?
C30 C29 H29 125.7 . . ?
N3 C29 H29 125.7 . . ?
C29 C30 N4 102.6(4) . . ?
C29 C30 Pb1 130.1(3) . . ?
N4 C30 Pb1 124.3(3) . . ?
C28 N4 C30 115.3(4) . . ?
C28 N4 C43 122.1(4) . . ?
C30 N4 C43 122.6(4) . . ?
C36 C31 C32 123.7(6) . . ?
C36 C31 N3 118.3(6) . . ?
C32 C31 N3 118.0(5) . . ?
C31 C32 C33 116.5(7) . . ?
C31 C32 C37 121.8(5) . . ?
C33 C32 C37 121.7(7) . . ?
C34 C33 C32 120.9(8) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 121.7(7) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 120.7(7) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 116.5(7) . . ?
C31 C36 C40 122.3(6) . . ?
C35 C36 C40 121.2(7) . . ?
C32 C37 C39 114.7(6) . . ?
C32 C37 C38 109.5(5) . . ?
C39 C37 C38 109.5(6) . . ?
C32 C37 H37 107.6 . . ?
C39 C37 H37 107.6 . . ?
C38 C37 H37 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C42 113.2(8) . . ?
C36 C40 C41 110.3(9) . . ?
C42 C40 C41 110.5(8) . . ?
C36 C40 H40 107.5 . . ?
C42 C40 H40 107.5 . . ?
C41 C40 H40 107.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 122.3(5) . . ?
C48 C43 N4 119.2(4) . . ?
C44 C43 N4 118.5(4) . . ?
C45 C44 C43 117.6(5) . . ?
C45 C44 C49 120.7(4) . . ?
C43 C44 C49 121.7(4) . . ?
C46 C45 C44 120.8(5) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C47 C46 C45 120.4(5) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 121.0(5) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C43 C48 C47 117.9(5) . . ?
C43 C48 C52 120.8(5) . . ?
C47 C48 C52 121.2(5) . . ?
C44 C49 C50 110.3(4) . . ?
C44 C49 C51 113.0(5) . . ?
C50 C49 C51 110.5(5) . . ?
C44 C49 H49 107.6 . . ?
C50 C49 H49 107.6 . . ?
C51 C49 H49 107.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C54 C52 C48 113.9(6) . . ?
C54 C52 C53 111.5(5) . . ?
C48 C52 C53 109.0(5) . . ?
C54 C52 H52 107.4 . . ?
C48 C52 H52 107.4 . . ?
C53 C52 H52 107.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si1 N5 Si2 123.0(3) . . ?
Si1 N5 Pb1 113.7(2) . . ?
Si2 N5 Pb1 120.4(2) . . ?
N5 Si1 C56 115.7(3) . . ?
N5 Si1 C55 112.3(3) . . ?
C56 Si1 C55 103.7(4) . . ?
N5 Si1 C57 113.2(3) . . ?
C56 Si1 C57 104.5(4) . . ?
C55 Si1 C57 106.4(5) . . ?
Si1 C55 H55A 109.5 . . ?
Si1 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si1 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N5 Si2 C58 112.8(2) . . ?
N5 Si2 C60 111.4(3) . . ?
C58 Si2 C60 109.4(3) . . ?
N5 Si2 C59 112.6(3) . . ?
C58 Si2 C59 105.5(3) . . ?
C60 Si2 C59 104.6(3) . . ?
Si2 C58 H58A 109.5 . . ?
Si2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si2 C59 H59A 109.5 . . ?
Si2 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si2 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si2 C60 H60A 109.5 . . ?
Si2 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si2 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C30A Pb1A N5A 102.26(16) . . ?
C30A Pb1A C3A 87.64(16) . . ?
N5A Pb1A C3A 102.83(15) . . ?
N1A C1A N2A 101.1(4) . . ?
C1A N1A C2A 112.3(4) . . ?
C1A N1A C4A 122.4(4) . . ?
C2A N1A C4A 125.3(4) . . ?
C3A C2A N1A 108.8(4) . . ?
C3A C2A H2A 125.6 . . ?
N1A C2A H2A 125.6 . . ?
C2A C3A N2A 101.9(4) . . ?
C2A C3A Pb1A 140.6(4) . . ?
N2A C3A Pb1A 117.1(3) . . ?
C1A N2A C3A 115.8(4) . . ?
C1A N2A C16A 120.0(4) . . ?
C3A N2A C16A 124.1(4) . . ?
C9A C4A C5A 124.1(5) . . ?
C9A C4A N1A 117.7(5) . . ?
C5A C4A N1A 118.2(5) . . ?
C6A C5A C4A 116.2(6) . . ?
C6A C5A C10A 121.2(6) . . ?
C4A C5A C10A 122.5(5) . . ?
C7A C6A C5A 121.5(7) . . ?
C7A C6A H6A 119.3 . . ?
C5A C6A H6A 119.3 . . ?
C6A C7A C8A 122.1(7) . . ?
C6A C7A H7A 119.0 . . ?
C8A C7A H7A 119.0 . . ?
C7A C8A C9A 118.9(7) . . ?
C7A C8A H8A 120.5 . . ?
C9A C8A H8A 120.5 . . ?
C4A C9A C8A 117.2(6) . . ?
C4A C9A C13A 123.3(6) . . ?
C8A C9A C13A 119.5(6) . . ?
C5A C10A C11A 110.5(6) . . ?
C5A C10A C12A 113.7(6) . . ?
C11A C10A C12A 111.0(9) . . ?
C5A C10A H10A 107.1 . . ?
C11A C10A H10A 107.1 . . ?
C12A C10A H10A 107.1 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C9A C13A C14A 116.7(7) . . ?
C9A C13A C15A 108.9(7) . . ?
C14A C13A C15A 108.9(7) . . ?
C9A C13A H13A 107.3 . . ?
C14A C13A H13A 107.3 . . ?
C15A C13A H13A 107.3 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C17A C16A C21A 122.5(5) . . ?
C17A C16A N2A 118.7(4) . . ?
C21A C16A N2A 118.8(4) . . ?
C16A C17A C18A 117.7(5) . . ?
C16A C17A C22A 121.1(5) . . ?
C18A C17A C22A 121.3(5) . . ?
C19A C18A C17A 121.3(5) . . ?
C19A C18A H18A 119.3 . . ?
C17A C18A H18A 119.3 . . ?
C18A C19A C20A 119.7(5) . . ?
C18A C19A H19A 120.1 . . ?
C20A C19A H19A 120.1 . . ?
C19A C20A C21A 121.3(5) . . ?
C19A C20A H20A 119.4 . . ?
C21A C20A H20A 119.4 . . ?
C20A C21A C16A 117.4(5) . . ?
C20A C21A C25A 120.8(5) . . ?
C16A C21A C25A 121.8(4) . . ?
C23A C22A C24A 111.0(5) . . ?
C23A C22A C17A 111.2(5) . . ?
C24A C22A C17A 112.7(5) . . ?
C23A C22A H22A 107.2 . . ?
C24A C22A H22A 107.2 . . ?
C17A C22A H22A 107.2 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C21A C25A C27A 112.1(5) . . ?
C21A C25A C26A 110.9(5) . . ?
C27A C25A C26A 110.5(5) . . ?
C21A C25A H25A 107.7 . . ?
C27A C25A H25A 107.7 . . ?
C26A C25A H25A 107.7 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
N3A C28A N4A 101.6(4) . . ?
C28A N3A C29A 112.5(4) . . ?
C28A N3A C31A 124.3(4) . . ?
C29A N3A C31A 123.0(4) . . ?
C30A C29A N3A 108.7(4) . . ?
C30A C29A H29A 125.6 . . ?
N3A C29A H29A 125.6 . . ?
C29A C30A N4A 102.5(4) . . ?
C29A C30A Pb1A 129.3(3) . . ?
N4A C30A Pb1A 125.7(3) . . ?
C28A N4A C30A 114.7(4) . . ?
C28A N4A C43A 122.7(4) . . ?
C30A N4A C43A 122.6(4) . . ?
C36A C31A C32A 123.4(5) . . ?
C36A C31A N3A 118.2(5) . . ?
C32A C31A N3A 118.4(5) . . ?
C33A C32A C31A 116.7(7) . . ?
C33A C32A C37A 121.0(6) . . ?
C31A C32A C37A 122.2(5) . . ?
C34A C33A C32A 121.3(7) . . ?
C34A C33A H33A 119.4 . . ?
C32A C33A H33A 119.4 . . ?
C33A C34A C35A 121.8(6) . . ?
C33A C34A H34A 119.1 . . ?
C35A C34A H34A 119.1 . . ?
C34A C35A C36A 118.6(7) . . ?
C34A C35A H35A 120.7 . . ?
C36A C35A H35A 120.7 . . ?
C31A C36A C35A 118.2(6) . . ?
C31A C36A C40A 121.7(5) . . ?
C35A C36A C40A 120.2(6) . . ?
C38A C37A C32A 111.8(7) . . ?
C38A C37A C39A 112.8(9) . . ?
C32A C37A C39A 109.8(7) . . ?
C38A C37A H37A 107.4 . . ?
C32A C37A H37A 107.4 . . ?
C39A C37A H37A 107.4 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C36A C40A C41A 115.8(6) . . ?
C36A C40A C42A 110.7(5) . . ?
C41A C40A C42A 109.3(6) . . ?
C36A C40A H40A 106.8 . . ?
C41A C40A H40A 106.8 . . ?
C42A C40A H40A 106.8 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40A C42A H42D 109.5 . . ?
C40A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C40A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C44A C43A C48A 122.4(5) . . ?
C44A C43A N4A 119.1(4) . . ?
C48A C43A N4A 118.5(4) . . ?
C45A C44A C43A 117.4(5) . . ?
C45A C44A C49A 120.8(5) . . ?
C43A C44A C49A 121.8(5) . . ?
C46A C45A C44A 121.4(5) . . ?
C46A C45A H45A 119.3 . . ?
C44A C45A H45A 119.3 . . ?
C45A C46A C47A 120.5(5) . . ?
C45A C46A H46A 119.7 . . ?
C47A C46A H46A 119.7 . . ?
C46A C47A C48A 120.4(5) . . ?
C46A C47A H47A 119.8 . . ?
C48A C47A H47A 119.8 . . ?
C47A C48A C43A 117.8(5) . . ?
C47A C48A C52A 120.4(5) . . ?
C43A C48A C52A 121.7(5) . . ?
C50A C49A C51A 111.3(5) . . ?
C50A C49A C44A 113.4(5) . . ?
C51A C49A C44A 110.4(5) . . ?
C50A C49A H49A 107.1 . . ?
C51A C49A H49A 107.1 . . ?
C44A C49A H49A 107.1 . . ?
C49A C50A H50D 109.5 . . ?
C49A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C49A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C49A C51A H51D 109.5 . . ?
C49A C51A H51E 109.5 . . ?
H51D C51A H51E 109.5 . . ?
C49A C51A H51F 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C48A C52A C54A 110.5(5) . . ?
C48A C52A C53A 113.1(5) . . ?
C54A C52A C53A 110.1(4) . . ?
C48A C52A H52A 107.7 . . ?
C54A C52A H52A 107.7 . . ?
C53A C52A H52A 107.7 . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C52A C54A H54D 109.5 . . ?
C52A C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C52A C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
Si2A N5A Si1A 123.6(2) . . ?
Si2A N5A Pb1A 113.8(2) . . ?
Si1A N5A Pb1A 120.3(2) . . ?
N5A Si1A C55A 111.8(2) . . ?
N5A Si1A C56A 112.6(3) . . ?
C55A Si1A C56A 109.0(3) . . ?
N5A Si1A C57A 112.6(2) . . ?
C55A Si1A C57A 105.9(3) . . ?
C56A Si1A C57A 104.4(3) . . ?
Si1A C55A H55D 109.5 . . ?
Si1A C55A H55E 109.5 . . ?
H55D C55A H55E 109.5 . . ?
Si1A C55A H55F 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
Si1A C56A H56D 109.5 . . ?
Si1A C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
Si1A C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
Si1A C57A H57D 109.5 . . ?
Si1A C57A H57E 109.5 . . ?
H57D C57A H57E 109.5 . . ?
Si1A C57A H57F 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
N5A Si2A C58A 112.0(3) . . ?
N5A Si2A C59A 115.3(3) . . ?
C58A Si2A C59A 103.7(3) . . ?
N5A Si2A C60A 113.8(3) . . ?
C58A Si2A C60A 107.0(4) . . ?
C59A Si2A C60A 104.2(3) . . ?
Si2A C58A H58D 109.5 . . ?
Si2A C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
Si2A C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
Si2A C59A H59D 109.5 . . ?
Si2A C59A H59E 109.5 . . ?
H59D C59A H59E 109.5 . . ?
Si2A C59A H59F 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
Si2A C60A H60D 109.5 . . ?
Si2A C60A H60E 109.5 . . ?
H60D C60A H60E 109.5 . . ?
Si2A C60A H60F 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
O1R K1 O104 81.52(17) . . ?
O1R K1 O102 83.87(15) . . ?
O104 K1 O102 118.57(16) . . ?
O1R K1 O1S 168.5(2) . . ?
O104 K1 O1S 89.4(2) . . ?
O102 K1 O1S 94.34(18) . . ?
O1R K1 O101 99.23(16) . . ?
O104 K1 O101 179.19(15) . . ?
O102 K1 O101 61.89(15) . . ?
O1S K1 O101 89.9(2) . . ?
O1R K1 O106 91.07(16) . . ?
O104 K1 O106 119.06(16) . . ?
O102 K1 O106 120.55(16) . . ?
O1S K1 O106 99.60(16) . . ?
O101 K1 O106 60.68(15) . . ?
O1R K1 O105 94.72(15) . . ?
O104 K1 O105 61.29(15) . . ?
O102 K1 O105 178.58(14) . . ?
O1S K1 O105 87.07(17) . . ?
O101 K1 O105 118.26(15) . . ?
O106 K1 O105 59.22(15) . . ?
O1R K1 O103 86.25(17) . . ?
O104 K1 O103 60.55(16) . . ?
O102 K1 O103 59.19(16) . . ?
O1S K1 O103 83.08(17) . . ?
O101 K1 O103 119.75(16) . . ?
O106 K1 O103 177.32(14) . . ?
O105 K1 O103 120.96(16) . . ?
O1R K1 C1R 21.02(18) . . ?
O104 K1 C1R 83.6(2) . . ?
O102 K1 C1R 101.21(18) . . ?
O1S K1 C1R 164.4(2) . . ?
O101 K1 C1R 97.0(2) . . ?
O106 K1 C1R 72.08(19) . . ?
O105 K1 C1R 77.37(17) . . ?
O103 K1 C1R 105.3(2) . . ?
C112 O101 C101 112.7(6) . . ?
C112 O101 K1 114.9(4) . . ?
C101 O101 K1 112.7(4) . . ?
C102 O102 C103 111.5(6) . . ?
C102 O102 K1 113.3(4) . . ?
C103 O102 K1 119.3(4) . . ?
C104 O103 C105 112.6(7) . . ?
C104 O103 K1 113.2(5) . . ?
C105 O103 K1 110.7(4) . . ?
C106 O104 C107 113.0(6) . . ?
C106 O104 K1 116.5(5) . . ?
C107 O104 K1 114.7(4) . . ?
C108 O105 C109 113.4(6) . . ?
C108 O105 K1 112.4(4) . . ?
C109 O105 K1 115.5(4) . . ?
C110 O106 C111 113.5(6) . . ?
C110 O106 K1 117.6(4) . . ?
C111 O106 K1 113.8(4) . . ?
O101 C101 C102 110.2(5) . . ?
O101 C101 H10B 109.6 . . ?
C102 C101 H10B 109.6 . . ?
O101 C101 H10C 109.6 . . ?
C102 C101 H10C 109.6 . . ?
H10B C101 H10C 108.1 . . ?
O102 C102 C101 109.3(6) . . ?
O102 C102 H10D 109.8 . . ?
C101 C102 H10D 109.8 . . ?
O102 C102 H10E 109.8 . . ?
C101 C102 H10E 109.8 . . ?
H10D C102 H10E 108.3 . . ?
O102 C103 C104 108.7(6) . . ?
O102 C103 H10F 110.0 . . ?
C104 C103 H10F 110.0 . . ?
O102 C103 H10G 110.0 . . ?
C104 C103 H10G 110.0 . . ?
H10F C103 H10G 108.3 . . ?
O103 C104 C103 108.6(7) . . ?
O103 C104 H10H 110.0 . . ?
C103 C104 H10H 110.0 . . ?
O103 C104 H10I 110.0 . . ?
C103 C104 H10I 110.0 . . ?
H10H C104 H10I 108.3 . . ?
O103 C105 C106 108.5(7) . . ?
O103 C105 H10J 110.0 . . ?
C106 C105 H10J 110.0 . . ?
O103 C105 H10K 110.0 . . ?
C106 C105 H10K 110.0 . . ?
H10J C105 H10K 108.4 . . ?
O104 C106 C105 109.0(7) . . ?
O104 C106 H10L 109.9 . . ?
C105 C106 H10L 109.9 . . ?
O104 C106 H10M 109.9 . . ?
C105 C106 H10M 109.9 . . ?
H10L C106 H10M 108.3 . . ?
O104 C107 C108 108.8(6) . . ?
O104 C107 H10N 109.9 . . ?
C108 C107 H10N 109.9 . . ?
O104 C107 H10O 109.9 . . ?
C108 C107 H10O 109.9 . . ?
H10N C107 H10O 108.3 . . ?
O105 C108 C107 111.0(6) . . ?
O105 C108 H10P 109.4 . . ?
C107 C108 H10P 109.4 . . ?
O105 C108 H10Q 109.4 . . ?
C107 C108 H10Q 109.4 . . ?
H10P C108 H10Q 108.0 . . ?
O105 C109 C110 109.0(6) . . ?
O105 C109 H10R 109.9 . . ?
C110 C109 H10R 109.9 . . ?
O105 C109 H10S 109.9 . . ?
C110 C109 H10S 109.9 . . ?
H10R C109 H10S 108.3 . . ?
O106 C110 C109 109.8(6) . . ?
O106 C110 H11G 109.7 . . ?
C109 C110 H11G 109.7 . . ?
O106 C110 H11H 109.7 . . ?
C109 C110 H11H 109.7 . . ?
H11G C110 H11H 108.2 . . ?
O106 C111 C112 110.6(7) . . ?
O106 C111 H11I 109.5 . . ?
C112 C111 H11I 109.5 . . ?
O106 C111 H11J 109.5 . . ?
C112 C111 H11J 109.5 . . ?
H11I C111 H11J 108.1 . . ?
O101 C112 C111 109.9(6) . . ?
O101 C112 H11K 109.7 . . ?
C111 C112 H11K 109.7 . . ?
O101 C112 H11L 109.7 . . ?
C111 C112 H11L 109.7 . . ?
H11K C112 H11L 108.2 . . ?
O1U K2 O1T 156.5(2) . . ?
O1U K2 O202 81.68(17) . . ?
O1T K2 O202 101.82(19) . . ?
O1U K2 O204 85.07(17) . . ?
O1T K2 O204 72.8(2) . . ?
O202 K2 O204 119.08(18) . . ?
O1U K2 O206 94.26(16) . . ?
O1T K2 O206 103.40(19) . . ?
O202 K2 O206 120.79(18) . . ?
O204 K2 O206 119.32(15) . . ?
O1U K2 O201 98.64(17) . . ?
O1T K2 O201 103.4(2) . . ?
O202 K2 O201 61.54(19) . . ?
O204 K2 O201 176.28(15) . . ?
O206 K2 O201 60.85(16) . . ?
O1U K2 O205 101.30(15) . . ?
O1T K2 O205 75.36(17) . . ?
O202 K2 O205 177.01(15) . . ?
O204 K2 O205 61.29(14) . . ?
O206 K2 O205 59.47(14) . . ?
O201 K2 O205 117.88(16) . . ?
O1U K2 O203 85.07(18) . . ?
O1T K2 O203 77.3(2) . . ?
O202 K2 O203 59.01(19) . . ?
O204 K2 O203 60.77(16) . . ?
O206 K2 O203 179.32(16) . . ?
O201 K2 O203 119.11(18) . . ?
O205 K2 O203 120.77(16) . . ?
O1U K2 C1U 21.72(17) . . ?
O1T K2 C1U 155.2(3) . . ?
O202 K2 C1U 100.0(2) . . ?
O204 K2 C1U 86.3(2) . . ?
O206 K2 C1U 74.89(18) . . ?
O201 K2 C1U 97.2(2) . . ?
O205 K2 C1U 82.98(19) . . ?
O203 K2 C1U 104.5(2) . . ?
C212 O201 C201 113.1(7) . . ?
C212 O201 K2 112.2(5) . . ?
C201 O201 K2 111.5(5) . . ?
C203 O202 C202 112.0(8) . . ?
C203 O202 K2 121.0(6) . . ?
C202 O202 K2 115.7(5) . . ?
C204 O203 C205 112.6(8) . . ?
C204 O203 K2 111.9(5) . . ?
C205 O203 K2 110.2(4) . . ?
C206 O204 C207 112.1(6) . . ?
C206 O204 K2 115.3(5) . . ?
C207 O204 K2 114.1(4) . . ?
C209 O205 C208 112.8(5) . . ?
C209 O205 K2 114.0(4) . . ?
C208 O205 K2 111.9(3) . . ?
C210 O206 C211 113.7(6) . . ?
C210 O206 K2 118.5(4) . . ?
C211 O206 K2 115.8(4) . . ?
O201 C201 C202 111.4(7) . . ?
O201 C201 H20B 109.4 . . ?
C202 C201 H20B 109.4 . . ?
O201 C201 H20C 109.4 . . ?
C202 C201 H20C 109.4 . . ?
H20B C201 H20C 108.0 . . ?
O202 C202 C201 109.2(8) . . ?
O202 C202 H20D 109.8 . . ?
C201 C202 H20D 109.8 . . ?
O202 C202 H20E 109.8 . . ?
C201 C202 H20E 109.8 . . ?
H20D C202 H20E 108.3 . . ?
O202 C203 C204 107.3(7) . . ?
O202 C203 H20F 110.2 . . ?
C204 C203 H20F 110.2 . . ?
O202 C203 H20G 110.2 . . ?
C204 C203 H20G 110.2 . . ?
H20F C203 H20G 108.5 . . ?
O203 C204 C203 109.4(8) . . ?
O203 C204 H20H 109.8 . . ?
C203 C204 H20H 109.8 . . ?
O203 C204 H20I 109.8 . . ?
C203 C204 H20I 109.8 . . ?
H20H C204 H20I 108.3 . . ?
O203 C205 C206 108.2(7) . . ?
O203 C205 H20J 110.1 . . ?
C206 C205 H20J 110.1 . . ?
O203 C205 H20K 110.1 . . ?
C206 C205 H20K 110.1 . . ?
H20J C205 H20K 108.4 . . ?
O204 C206 C205 108.8(7) . . ?
O204 C206 H20L 109.9 . . ?
C205 C206 H20L 109.9 . . ?
O204 C206 H20M 109.9 . . ?
C205 C206 H20M 109.9 . . ?
H20L C206 H20M 108.3 . . ?
O204 C207 C208 109.2(5) . . ?
O204 C207 H20N 109.8 . . ?
C208 C207 H20N 109.8 . . ?
O204 C207 H20O 109.8 . . ?
C208 C207 H20O 109.8 . . ?
H20N C207 H20O 108.3 . . ?
O205 C208 C207 110.2(5) . . ?
O205 C208 H20P 109.6 . . ?
C207 C208 H20P 109.6 . . ?
O205 C208 H20Q 109.6 . . ?
C207 C208 H20Q 109.6 . . ?
H20P C208 H20Q 108.1 . . ?
O205 C209 C210 110.1(6) . . ?
O205 C209 H20R 109.6 . . ?
C210 C209 H20R 109.6 . . ?
O205 C209 H20S 109.6 . . ?
C210 C209 H20S 109.6 . . ?
H20R C209 H20S 108.2 . . ?
O206 C210 C209 109.6(6) . . ?
O206 C210 H21A 109.7 . . ?
C209 C210 H21A 109.7 . . ?
O206 C210 H21B 109.7 . . ?
C209 C210 H21B 109.7 . . ?
H21A C210 H21B 108.2 . . ?
O206 C211 C212 109.9(7) . . ?
O206 C211 H21C 109.7 . . ?
C212 C211 H21C 109.7 . . ?
O206 C211 H21D 109.7 . . ?
C212 C211 H21D 109.7 . . ?
H21C C211 H21D 108.2 . . ?
O201 C212 C211 110.8(7) . . ?
O201 C212 H21E 109.5 . . ?
C211 C212 H21E 109.5 . . ?
O201 C212 H21F 109.5 . . ?
C211 C212 H21F 109.5 . . ?
H21E C212 H21F 108.1 . . ?
C1R O1R C4R 110.6(6) . . ?
C1R O1R K1 113.3(5) . . ?
C4R O1R K1 133.4(5) . . ?
O1R C1R C2R 106.3(7) . . ?
O1R C1R K1 45.7(4) . . ?
C2R C1R K1 146.0(8) . . ?
O1R C1R H1R1 110.5 . . ?
C2R C1R H1R1 110.5 . . ?
K1 C1R H1R1 99.3 . . ?
O1R C1R H1R2 110.5 . . ?
C2R C1R H1R2 110.5 . . ?
K1 C1R H1R2 73.2 . . ?
H1R1 C1R H1R2 108.7 . . ?
C3R C2R C1R 110.9(8) . . ?
C3R C2R H2R1 109.5 . . ?
C1R C2R H2R1 109.5 . . ?
C3R C2R H2R2 109.5 . . ?
C1R C2R H2R2 109.5 . . ?
H2R1 C2R H2R2 108.0 . . ?
C2R C3R C4R 105.1(7) . . ?
C2R C3R H3R1 110.7 . . ?
C4R C3R H3R1 110.7 . . ?
C2R C3R H3R2 110.7 . . ?
C4R C3R H3R2 110.7 . . ?
H3R1 C3R H3R2 108.8 . . ?
O1R C4R C3R 106.5(7) . . ?
O1R C4R H4R1 110.4 . . ?
C3R C4R H4R1 110.4 . . ?
O1R C4R H4R2 110.4 . . ?
C3R C4R H4R2 110.4 . . ?
H4R1 C4R H4R2 108.6 . . ?
C1S O1S C4S 112.4(7) . . ?
C1S O1S K1 125.1(5) . . ?
C4S O1S K1 120.2(5) . . ?
O1S C1S C2S 107.1(9) . . ?
O1S C1S H1S1 110.3 . . ?
C2S C1S H1S1 110.3 . . ?
O1S C1S H1S2 110.3 . . ?
C2S C1S H1S2 110.3 . . ?
H1S1 C1S H1S2 108.5 . . ?
C1S C2S C3S 104.4(8) . . ?
C1S C2S H2S1 110.9 . . ?
C3S C2S H2S1 110.9 . . ?
C1S C2S H2S2 110.9 . . ?
C3S C2S H2S2 110.9 . . ?
H2S1 C2S H2S2 108.9 . . ?
C4S C3S C2S 102.4(8) . . ?
C4S C3S H3S1 111.3 . . ?
C2S C3S H3S1 111.3 . . ?
C4S C3S H3S2 111.3 . . ?
C2S C3S H3S2 111.3 . . ?
H3S1 C3S H3S2 109.2 . . ?
O1S C4S C3S 105.0(7) . . ?
O1S C4S H4S1 110.7 . . ?
C3S C4S H4S1 110.7 . . ?
O1S C4S H4S2 110.7 . . ?
C3S C4S H4S2 110.7 . . ?
H4S1 C4S H4S2 108.8 . . ?
C1T O1T C4T 104.6(8) . . ?
C1T O1T K2 121.2(6) . . ?
C4T O1T K2 115.7(7) . . ?
C2T C1T O1T 102.5(10) . . ?
C2T C1T H1T1 111.3 . . ?
O1T C1T H1T1 111.3 . . ?
C2T C1T H1T2 111.3 . . ?
O1T C1T H1T2 111.3 . . ?
H1T1 C1T H1T2 109.2 . . ?
C1T C2T C3T 105.5(9) . . ?
C1T C2T H2T1 110.6 . . ?
C3T C2T H2T1 110.6 . . ?
C1T C2T H2T2 110.6 . . ?
C3T C2T H2T2 110.6 . . ?
H2T1 C2T H2T2 108.8 . . ?
C4T C3T C2T 103.7(11) . . ?
C4T C3T H3T1 111.0 . . ?
C2T C3T H3T1 111.0 . . ?
C4T C3T H3T2 111.0 . . ?
C2T C3T H3T2 111.0 . . ?
H3T1 C3T H3T2 109.0 . . ?
C3T C4T O1T 107.5(10) . . ?
C3T C4T H4T1 110.2 . . ?
O1T C4T H4T1 110.2 . . ?
C3T C4T H4T2 110.2 . . ?
O1T C4T H4T2 110.2 . . ?
H4T1 C4T H4T2 108.5 . . ?
C1U O1U C4U 110.7(7) . . ?
C1U O1U K2 110.0(5) . . ?
C4U O1U K2 138.4(5) . . ?
O1U C1U C2U 106.7(7) . . ?
O1U C1U K2 48.3(4) . . ?
C2U C1U K2 154.0(7) . . ?
O1U C1U H1U1 110.4 . . ?
C2U C1U H1U1 110.4 . . ?
K2 C1U H1U1 78.5 . . ?
O1U C1U H1U2 110.4 . . ?
C2U C1U H1U2 110.4 . . ?
K2 C1U H1U2 88.4 . . ?
H1U1 C1U H1U2 108.6 . . ?
C3U C2U C1U 110.0(8) . . ?
C3U C2U H2U1 109.7 . . ?
C1U C2U H2U1 109.7 . . ?
C3U C2U H2U2 109.7 . . ?
C1U C2U H2U2 109.7 . . ?
H2U1 C2U H2U2 108.2 . . ?
C2U C3U C4U 105.1(8) . . ?
C2U C3U H3U1 110.7 . . ?
C4U C3U H3U1 110.7 . . ?
C2U C3U H3U2 110.7 . . ?
C4U C3U H3U2 110.7 . . ?
H3U1 C3U H3U2 108.8 . . ?
O1U C4U C3U 107.2(8) . . ?
O1U C4U H4U1 110.3 . . ?
C3U C4U H4U1 110.3 . . ?
O1U C4U H4U2 110.3 . . ?
C3U C4U H4U2 110.3 . . ?
H4U1 C4U H4U2 108.5 . . ?
C1Q O1Q C4Q 110.8(12) . . ?
O1Q C1Q C2Q 102.7(12) . . ?
O1Q C1Q H1Q1 111.2 . . ?
C2Q C1Q H1Q1 111.2 . . ?
O1Q C1Q H1Q2 111.2 . . ?
C2Q C1Q H1Q2 111.2 . . ?
H1Q1 C1Q H1Q2 109.1 . . ?
C3Q C2Q C1Q 103.5(11) . . ?
C3Q C2Q H2Q1 111.1 . . ?
C1Q C2Q H2Q1 111.1 . . ?
C3Q C2Q H2Q2 111.1 . . ?
C1Q C2Q H2Q2 111.1 . . ?
H2Q1 C2Q H2Q2 109.0 . . ?
C2Q C3Q C4Q 101.7(12) . . ?
C2Q C3Q H3Q1 111.4 . . ?
C4Q C3Q H3Q1 111.4 . . ?
C2Q C3Q H3Q2 111.4 . . ?
C4Q C3Q H3Q2 111.4 . . ?
H3Q1 C3Q H3Q2 109.3 . . ?
O1Q C4Q C3Q 107.2(12) . . ?
O1Q C4Q H4Q1 110.3 . . ?
C3Q C4Q H4Q1 110.3 . . ?
O1Q C4Q H4Q2 110.3 . . ?
C3Q C4Q H4Q2 110.3 . . ?
H4Q1 C4Q H4Q2 108.5 . . ?
C1P O1P C4P 109.9(15) . . ?
O1P C1P C2P 101.4(15) . . ?
O1P C1P H1P1 111.5 . . ?
C2P C1P H1P1 111.5 . . ?
O1P C1P H1P2 111.5 . . ?
C2P C1P H1P2 111.5 . . ?
H1P1 C1P H1P2 109.3 . . ?
C3P C2P C1P 111.1(14) . . ?
C3P C2P H2P1 109.4 . . ?
C1P C2P H2P1 109.4 . . ?
C3P C2P H2P2 109.4 . . ?
C1P C2P H2P2 109.4 . . ?
H2P1 C2P H2P2 108.0 . . ?
C4P C3P C2P 106.0(18) . . ?
C4P C3P H3P1 110.5 . . ?
C2P C3P H3P1 110.5 . . ?
C4P C3P H3P2 110.5 . . ?
C2P C3P H3P2 110.5 . . ?
H3P1 C3P H3P2 108.7 . . ?
C3P C4P O1P 110.1(16) . . ?
C3P C4P H4P1 109.6 . . ?
O1P C4P H4P1 109.6 . . ?
C3P C4P H4P2 109.6 . . ?
O1P C4P H4P2 109.6 . . ?
H4P1 C4P H4P2 108.1 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         3.423
_refine_diff_density_min         -1.782
_refine_diff_density_rms         0.103
_database_code_depnum_ccdc_archive 'CCDC 994660'
