#------------------------------------------------------------------------------
#$Date: 2022-08-24 00:51:26 +0300 (Wed, 24 Aug 2022) $
#$Revision: 277358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130596.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130596
loop_
_publ_author_name
'Evans, Matthew J.'
'Iliffe, George H.'
'Neale, Samuel E.'
'McMullin, Claire L.'
'Fulton, J. Robin'
'Anker, Mathew D.'
'Coles, Martyn P.'
_publ_section_title
;
 Isolating elusive ‘Al(μ-O)M’ intermediates in CO2
 reduction by bimetallic Al--M complexes (M = Zn, Mg)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04028J
_journal_year                    2022
_chemical_formula_moiety         '2(C51 H75 Al N4 O2 Si2 Zn), 4(C7 H8'
_chemical_formula_sum            'C130 H182 Al2 N8 O4 Si4 Zn2'
_chemical_formula_weight         2217.89
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2021-12-13T12:02:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-07-04 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.4642(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0790(2)
_cell_length_b                   26.4548(3)
_cell_length_c                   26.1164(3)
_cell_measurement_reflns_used    34207
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.19
_cell_measurement_theta_min      3.909
_cell_measurement_wavelength     1.54184
_cell_volume                     13098.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_measured_fraction_theta_full 0.9784
_diffrn_measured_fraction_theta_max 0.9913
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0144611
_diffrn_orient_matrix_UB_12      0.002007
_diffrn_orient_matrix_UB_13      0.0568388
_diffrn_orient_matrix_UB_21      0.0669684
_diffrn_orient_matrix_UB_22      -0.0314827
_diffrn_orient_matrix_UB_23      0.0154216
_diffrn_orient_matrix_UB_31      0.0436656
_diffrn_orient_matrix_UB_32      0.0489422
_diffrn_orient_matrix_UB_33      0.0076378
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            91143
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        74.0807
_diffrn_reflns_theta_max         73.3138
_diffrn_reflns_theta_min         3.4672
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.214
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         26101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0823P)²+6.1031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                20965
_reflns_number_total             26101
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04028j2.cif
_cod_data_source_block           Compound-4-Zn
_cod_original_cell_volume        13098.0(2)
_cod_database_code               7130596
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'
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.01004(2) -0.19832(2) 0.24925(2) 0.02878(8) Uani 1 d . .
Zn2 Zn 0.48247(2) 0.05195(2) 0.24744(2) 0.02560(8) Uani 1 d . .
Si1 Si -0.07294(3) 0.03207(2) 0.25547(2) 0.03222(13) Uani 1 d . .
Si2 Si 0.08342(3) 0.03328(2) 0.24049(2) 0.02965(13) Uani 1 d . .
Si3 Si 0.43297(3) 0.28906(2) 0.25621(2) 0.02890(13) Uani 1 d . .
Si4 Si 0.58561(3) 0.27539(2) 0.23466(2) 0.03065(13) Uani 1 d . .
Al1 Al 0.00604(3) -0.06898(2) 0.25027(2) 0.02109(12) Uani 1 d . .
Al2 Al 0.49269(3) 0.18118(2) 0.24754(2) 0.02138(12) Uani 1 d . .
O1 O 0.00544(9) 0.05533(6) 0.24873(7) 0.0382(4) Uani 1 d . .
O2 O 0.00575(9) -0.13102(6) 0.25030(6) 0.0361(4) Uani 1 d . .
O3 O 0.51302(9) 0.30487(6) 0.24495(7) 0.0378(4) Uani 1 d . .
O4 O 0.48362(9) 0.11947(6) 0.24904(6) 0.0323(3) Uani 1 d . .
N1 N -0.06158(9) -0.03043(6) 0.27303(7) 0.0259(3) Uani 1 d . .
N2 N 0.07320(9) -0.03033(6) 0.22688(6) 0.0247(3) Uani 1 d . .
N3 N 0.00097(12) -0.24482(7) 0.19174(7) 0.0359(4) Uani 1 d . .
N4 N 0.02071(12) -0.24455(7) 0.30705(7) 0.0353(4) Uani 1 d . .
N5 N 0.43448(9) 0.22570(6) 0.27286(7) 0.0256(3) Uani 1 d . .
N6 N 0.56275(9) 0.21330(6) 0.22039(7) 0.0256(3) Uani 1 d . .
N7 N 0.46507(11) 0.00520(7) 0.19055(7) 0.0306(4) Uani 1 d . .
N8 N 0.49299(10) 0.00582(7) 0.30540(7) 0.0290(4) Uani 1 d . .
C1 C -0.10213(12) -0.04956(9) 0.31187(9) 0.0344(5) Uani 1 d . .
C2 C -0.07295(15) -0.04668(10) 0.36408(10) 0.0437(6) Uani 1 d . .
C3 C -0.1141(2) -0.06363(14) 0.40165(12) 0.0641(9) Uani 1 d . .
H3 H -0.0953 -0.0619 0.4369 0.077 Uiso 1 calc . .
C4 C -0.1800(2) -0.08253(15) 0.38943(15) 0.0742(11) Uani 1 d . .
H4 H -0.207 -0.0932 0.4159 0.089 Uiso 1 calc . .
C5 C -0.20785(17) -0.08617(13) 0.33807(16) 0.0672(10) Uani 1 d . .
H5 H -0.2537 -0.0999 0.3298 0.081 Uiso 1 calc . .
C6 C -0.16972(13) -0.06994(10) 0.29805(12) 0.0451(6) Uani 1 d . .
C7 C 0.00120(16) -0.02681(11) 0.37868(10) 0.0464(6) Uani 1 d . .
H7 H 0.0111 -0.0019 0.3516 0.056 Uiso 1 calc . .
C8 C 0.0113(3) 0.00083(18) 0.43048(14) 0.0869(13) Uani 1 d . .
H8C H 0.0073 -0.0234 0.4584 0.13 Uiso 1 calc . .
H8B H -0.0251 0.0269 0.4311 0.13 Uiso 1 calc . .
H8A H 0.058 0.0167 0.435 0.13 Uiso 1 calc . .
C9 C 0.05536(16) -0.06926(12) 0.37804(11) 0.0515(7) Uani 1 d . .
H9C H 0.0483 -0.0869 0.3449 0.077 Uiso 1 calc . .
H9B H 0.0496 -0.0932 0.4059 0.077 Uiso 1 calc . .
H9A H 0.103 -0.0549 0.3829 0.077 Uiso 1 calc . .
C10 C -0.19954(14) -0.07614(11) 0.24293(13) 0.0509(7) Uani 1 d . .
H10 H -0.1686 -0.0572 0.2211 0.061 Uiso 1 calc . .
C11 C -0.27456(17) -0.05494(14) 0.23182(18) 0.0761(11) Uani 1 d . .
H11C H -0.2752 -0.0197 0.2433 0.114 Uiso 1 calc . .
H11B H -0.3068 -0.075 0.2504 0.114 Uiso 1 calc . .
H11A H -0.2896 -0.0566 0.1947 0.114 Uiso 1 calc . .
C12 C -0.19877(18) -0.13188(13) 0.22737(16) 0.0672(9) Uani 1 d . .
H12C H -0.2288 -0.1513 0.2483 0.101 Uiso 1 calc . .
H12B H -0.1504 -0.1448 0.233 0.101 Uiso 1 calc . .
H12A H -0.2167 -0.1352 0.1909 0.101 Uiso 1 calc . .
C13 C -0.11316(16) 0.06725(11) 0.30630(12) 0.0518(7) Uani 1 d . .
H13C H -0.119 0.1028 0.2962 0.078 Uiso 1 calc . .
H13B H -0.0824 0.0649 0.3389 0.078 Uiso 1 calc . .
H13A H -0.1593 0.0526 0.3106 0.078 Uiso 1 calc . .
C14 C -0.12748(16) 0.04159(11) 0.19239(12) 0.0522(7) Uani 1 d . .
H14C H -0.1065 0.0229 0.1655 0.078 Uiso 1 calc . .
H14B H -0.1292 0.0777 0.1839 0.078 Uiso 1 calc . .
H14A H -0.1754 0.0292 0.1947 0.078 Uiso 1 calc . .
C15 C 0.14124(16) 0.04804(11) 0.30109(11) 0.0499(6) Uani 1 d . .
H15C H 0.1236 0.0304 0.3301 0.075 Uiso 1 calc . .
H15B H 0.141 0.0846 0.3073 0.075 Uiso 1 calc . .
H15A H 0.1895 0.0369 0.2978 0.075 Uiso 1 calc . .
C16 C 0.11938(15) 0.06710(10) 0.18634(11) 0.0469(6) Uani 1 d . .
H16C H 0.1239 0.1032 0.1945 0.07 Uiso 1 calc . .
H16B H 0.0873 0.0626 0.1546 0.07 Uiso 1 calc . .
H16A H 0.1658 0.0532 0.1815 0.07 Uiso 1 calc . .
C26 C 0.0239(2) -0.03500(13) 0.11861(11) 0.0644(9) Uani 1 d . .
H26 H 0.0114 -0.0079 0.1427 0.077 Uiso 1 calc A 1
C27 C 0.0200(4) -0.0117(2) 0.06477(15) 0.127(2) Uani 1 d . .
H27C H 0.0232 -0.0385 0.0392 0.191 Uiso 1 calc . .
H27B H 0.0591 0.0121 0.0634 0.191 Uiso 1 calc . .
H27A H -0.0249 0.0063 0.0572 0.191 Uiso 1 calc . .
C28 C -0.0314(2) -0.07638(14) 0.11886(14) 0.0745(11) Uani 1 d . .
H28C H -0.028 -0.0921 0.153 0.112 Uiso 1 calc . .
H28B H -0.0234 -0.102 0.0931 0.112 Uiso 1 calc . .
H28A H -0.0785 -0.0617 0.1106 0.112 Uiso 1 calc . .
C29 C -0.00061(17) -0.29435(9) 0.20057(9) 0.0423(6) Uani 1 d . .
C30 C 0.00328(17) -0.31661(9) 0.24965(9) 0.0445(6) Uani 1 d . .
H30 H -0.0015 -0.3524 0.2498 0.053 Uiso 1 calc . .
C31 C 0.01315(16) -0.29391(9) 0.29857(9) 0.0411(6) Uani 1 d . .
C32 C -0.0073(2) -0.33010(10) 0.15518(10) 0.0601(9) Uani 1 d . .
H32C H 0.0352 -0.3279 0.1374 0.09 Uiso 1 calc . .
H32B H -0.0487 -0.3209 0.1313 0.09 Uiso 1 calc . .
H32A H -0.0126 -0.3648 0.1674 0.09 Uiso 1 calc . .
C33 C 0.0139(2) -0.32935(9) 0.34418(10) 0.0521(8) Uani 1 d . .
H33C H -0.0261 -0.3216 0.3633 0.078 Uiso 1 calc . .
H33B H 0.0581 -0.325 0.3668 0.078 Uiso 1 calc . .
H33A H 0.0103 -0.3644 0.3319 0.078 Uiso 1 calc . .
C34 C -0.00241(14) -0.22741(8) 0.13936(8) 0.0327(5) Uani 1 d . .
C35 C 0.06047(14) -0.21569(10) 0.11912(9) 0.0399(5) Uani 1 d . .
C36 C 0.05605(16) -0.19908(11) 0.06821(10) 0.0456(6) Uani 1 d . .
H36 H 0.0984 -0.191 0.054 0.055 Uiso 1 calc . .
C37 C -0.00752(16) -0.19385(9) 0.03758(9) 0.0414(6) Uani 1 d . .
C38 C -0.06861(15) -0.20476(10) 0.05913(9) 0.0425(6) Uani 1 d . .
H38 H -0.1128 -0.2009 0.0388 0.051 Uiso 1 calc . .
C39 C -0.06703(14) -0.22126(9) 0.11003(9) 0.0378(5) Uani 1 d . .
C40 C 0.13105(18) -0.22073(16) 0.15109(13) 0.0701(10) Uani 1 d . .
H40C H 0.134 -0.1964 0.1795 0.105 Uiso 1 calc . .
H40B H 0.1688 -0.214 0.1295 0.105 Uiso 1 calc . .
H40A H 0.1362 -0.2551 0.1651 0.105 Uiso 1 calc . .
C41 C -0.0100(2) -0.17601(13) -0.01751(10) 0.0596(8) Uani 1 d . .
H41C H 0.0039 -0.1404 -0.018 0.089 Uiso 1 calc . .
H41B H -0.058 -0.1799 -0.0348 0.089 Uiso 1 calc . .
H41A H 0.0226 -0.1962 -0.0355 0.089 Uiso 1 calc . .
C42 C -0.13563(18) -0.23228(14) 0.13179(12) 0.0613(8) Uani 1 d . .
H42C H -0.1381 -0.2122 0.1631 0.092 Uiso 1 calc . .
H42B H -0.1379 -0.2683 0.1402 0.092 Uiso 1 calc . .
H42A H -0.1753 -0.2235 0.1062 0.092 Uiso 1 calc . .
C43 C 0.03097(13) -0.22633(8) 0.35924(8) 0.0313(5) Uani 1 d . .
C44 C 0.09832(14) -0.22653(9) 0.38638(9) 0.0388(5) Uani 1 d . .
C45 C 0.10610(15) -0.20737(10) 0.43693(9) 0.0441(6) Uani 1 d . .
H45 H 0.1517 -0.2072 0.4558 0.053 Uiso 1 calc . .
C46 C 0.05026(16) -0.18893(10) 0.45994(9) 0.0424(6) Uani 1 d . .
C47 C -0.01550(15) -0.18868(10) 0.43177(9) 0.0411(5) Uani 1 d . .
H47 H -0.0546 -0.1759 0.4473 0.049 Uiso 1 calc . .
C48 C -0.02640(14) -0.20666(9) 0.38118(9) 0.0377(5) Uani 1 d . .
C49 C 0.16118(18) -0.24690(13) 0.36318(12) 0.0586(8) Uani 1 d . .
H49C H 0.1612 -0.2337 0.3281 0.088 Uiso 1 calc . .
H49B H 0.1588 -0.2839 0.3621 0.088 Uiso 1 calc . .
H49A H 0.2045 -0.2364 0.3842 0.088 Uiso 1 calc . .
C50 C 0.0599(2) -0.16879(13) 0.51451(10) 0.0629(9) Uani 1 d . .
H50C H 0.0799 -0.1346 0.5146 0.094 Uiso 1 calc . .
H50B H 0.0921 -0.191 0.5361 0.094 Uiso 1 calc . .
H50A H 0.0142 -0.1677 0.5281 0.094 Uiso 1 calc . .
C51 C -0.09831(18) -0.20394(15) 0.35125(12) 0.0629(8) Uani 1 d . .
H51C H -0.1108 -0.2371 0.3361 0.094 Uiso 1 calc . .
H51B H -0.098 -0.1787 0.3238 0.094 Uiso 1 calc . .
H51A H -0.1331 -0.1943 0.3744 0.094 Uiso 1 calc . .
C52 C 0.39377(12) 0.20957(8) 0.31316(9) 0.0320(4) Uani 1 d . .
C53 C 0.42632(16) 0.21001(10) 0.36465(10) 0.0446(6) Uani 1 d . .
C54 C 0.3861(2) 0.19574(14) 0.40346(13) 0.0705(11) Uani 1 d . .
H54 H 0.4072 0.1957 0.4382 0.085 Uiso 1 calc . .
C55 C 0.3172(2) 0.18174(15) 0.39302(15) 0.0790(13) Uani 1 d . .
H55 H 0.2906 0.1727 0.4203 0.095 Uiso 1 calc . .
C56 C 0.28629(18) 0.18076(13) 0.34281(16) 0.0681(10) Uani 1 d . .
H56 H 0.2384 0.1706 0.3358 0.082 Uiso 1 calc . .
C57 C 0.32366(13) 0.19430(9) 0.30191(11) 0.0422(6) Uani 1 d . .
C58 C 0.50377(18) 0.22364(12) 0.37661(10) 0.0513(7) Uani 1 d . .
H58 H 0.5159 0.2471 0.3489 0.062 Uiso 1 calc . .
C59 C 0.54977(18) 0.17693(12) 0.37448(12) 0.0560(7) Uani 1 d . .
H59A H 0.5434 0.1548 0.4037 0.084 Uiso 1 calc . .
H59B H 0.5994 0.1871 0.3762 0.084 Uiso 1 calc . .
H59C H 0.5362 0.1587 0.3422 0.084 Uiso 1 calc . .
C60 C 0.5218(3) 0.25083(19) 0.42807(15) 0.0992(16) Uani 1 d . .
H60A H 0.4881 0.2783 0.431 0.149 Uiso 1 calc . .
H60B H 0.5696 0.2648 0.4298 0.149 Uiso 1 calc . .
H60C H 0.5194 0.2268 0.4564 0.149 Uiso 1 calc . .
C61 C 0.28966(13) 0.19009(10) 0.24701(13) 0.0498(7) Uani 1 d . .
H61 H 0.3179 0.2111 0.225 0.06 Uiso 1 calc . .
C62 C 0.29271(16) 0.13537(12) 0.22843(15) 0.0599(8) Uani 1 d . .
H62A H 0.342 0.1244 0.2306 0.09 Uiso 1 calc . .
H62B H 0.2711 0.1331 0.1926 0.09 Uiso 1 calc . .
H62C H 0.2669 0.1136 0.2502 0.09 Uiso 1 calc . .
C63 C 0.21390(18) 0.20889(14) 0.2389(2) 0.0840(13) Uani 1 d . .
H63A H 0.1836 0.1858 0.2559 0.126 Uiso 1 calc . .
H63B H 0.1979 0.2101 0.2019 0.126 Uiso 1 calc . .
H63C H 0.2113 0.2428 0.2537 0.126 Uiso 1 calc . .
C64 C 0.37452(15) 0.30391(10) 0.19595(11) 0.0464(6) Uani 1 d . .
H64A H 0.3804 0.3395 0.1868 0.07 Uiso 1 calc . .
H64B H 0.3253 0.2977 0.2014 0.07 Uiso 1 calc . .
H64C H 0.3872 0.2823 0.1679 0.07 Uiso 1 calc . .
C65 C 0.40500(14) 0.32855(9) 0.30913(11) 0.0443(6) Uani 1 d . .
H65A H 0.4345 0.3207 0.3413 0.066 Uiso 1 calc . .
H65B H 0.3555 0.3214 0.3132 0.066 Uiso 1 calc . .
H65C H 0.4103 0.3644 0.3008 0.066 Uiso 1 calc . .
C66 C 0.62457(14) 0.30480(10) 0.17958(11) 0.0454(6) Uani 1 d . .
H66A H 0.5892 0.3056 0.1493 0.068 Uiso 1 calc . .
H66B H 0.6654 0.2849 0.1717 0.068 Uiso 1 calc . .
H66C H 0.6396 0.3394 0.1887 0.068 Uiso 1 calc . .
C67 C 0.64735(15) 0.28359(10) 0.29446(11) 0.0481(6) Uani 1 d . .
H67A H 0.6499 0.3194 0.3039 0.072 Uiso 1 calc . .
H67B H 0.6944 0.2716 0.2885 0.072 Uiso 1 calc . .
H67C H 0.6304 0.264 0.3225 0.072 Uiso 1 calc . .
C68 C 0.59794(12) 0.18754(8) 0.18218(9) 0.0306(4) Uani 1 d . .
C69 C 0.56768(15) 0.18855(10) 0.13033(10) 0.0420(5) Uani 1 d . .
C70 C 0.60216(19) 0.16368(14) 0.09367(11) 0.0596(8) Uani 1 d . .
H70 H 0.5822 0.1642 0.0587 0.072 Uiso 1 calc . .
C71 C 0.6639(2) 0.13863(15) 0.10659(14) 0.0709(10) Uani 1 d . .
H71 H 0.6865 0.122 0.0807 0.085 Uiso 1 calc . .
C72 C 0.69372(17) 0.13735(13) 0.15717(14) 0.0609(8) Uani 1 d . .
H72 H 0.7369 0.1198 0.1659 0.073 Uiso 1 calc . .
C73 C 0.66117(13) 0.16166(9) 0.19600(11) 0.0408(5) Uani 1 d . .
C74 C 0.49750(16) 0.21497(11) 0.11536(10) 0.0459(6) Uani 1 d . .
H74 H 0.4934 0.2427 0.1408 0.055 Uiso 1 calc . .
C75 C 0.4910(2) 0.23919(17) 0.06160(13) 0.0796(12) Uani 1 d . .
H75A H 0.5329 0.2598 0.0581 0.119 Uiso 1 calc . .
H75B H 0.4489 0.2607 0.0571 0.119 Uiso 1 calc . .
H75C H 0.487 0.2126 0.0353 0.119 Uiso 1 calc . .
C76 C 0.43622(17) 0.17852(12) 0.11960(11) 0.0528(7) Uani 1 d . .
H76A H 0.4378 0.1513 0.0943 0.079 Uiso 1 calc . .
H76B H 0.3915 0.1968 0.1128 0.079 Uiso 1 calc . .
H76C H 0.4401 0.1641 0.1544 0.079 Uiso 1 calc . .
C77 C 0.69368(13) 0.15793(10) 0.25108(11) 0.0434(6) Uani 1 d . .
H77 H 0.6657 0.1801 0.2722 0.052 Uiso 1 calc . .
C78 C 0.68872(17) 0.10398(12) 0.27110(14) 0.0577(8) Uani 1 d . .
H78A H 0.6392 0.0935 0.268 0.086 Uiso 1 calc . .
H78B H 0.7086 0.1026 0.3073 0.086 Uiso 1 calc . .
H78C H 0.7152 0.0812 0.2508 0.086 Uiso 1 calc . .
C79 C 0.76989(15) 0.17690(12) 0.25807(15) 0.0601(8) Uani 1 d . .
H79A H 0.7994 0.1544 0.2398 0.09 Uiso 1 calc . .
H79B H 0.7873 0.1772 0.2948 0.09 Uiso 1 calc . .
H79C H 0.7718 0.2112 0.2441 0.09 Uiso 1 calc . .
C80 C 0.46166(12) -0.04414(8) 0.19971(8) 0.0308(4) Uani 1 d . .
C81 C 0.46991(12) -0.06621(8) 0.24880(8) 0.0306(4) Uani 1 d . .
H81 H 0.4657 -0.102 0.2492 0.037 Uiso 1 calc . .
C82 C 0.48344(12) -0.04339(8) 0.29755(8) 0.0295(4) Uani 1 d . .
C83 C 0.44736(16) -0.07983(9) 0.15432(9) 0.0415(6) Uani 1 d . .
H83A H 0.401 -0.0724 0.1358 0.062 Uiso 1 calc . .
H83B H 0.4481 -0.1148 0.1668 0.062 Uiso 1 calc . .
H83C H 0.4837 -0.0754 0.131 0.062 Uiso 1 calc . .
C84 C 0.48465(14) -0.07884(8) 0.34323(9) 0.0371(5) Uani 1 d . .
H84A H 0.5279 -0.0733 0.3665 0.056 Uiso 1 calc . .
H84B H 0.4832 -0.1139 0.3311 0.056 Uiso 1 calc . .
H84C H 0.4436 -0.0722 0.3616 0.056 Uiso 1 calc . .
C85 C 0.45910(13) 0.02274(8) 0.13790(8) 0.0317(4) Uani 1 d . .
C86 C 0.39276(14) 0.03478(9) 0.11234(9) 0.0385(5) Uani 1 d . .
C87 C 0.38962(16) 0.05316(10) 0.06175(10) 0.0453(6) Uani 1 d . .
H87 H 0.345 0.0617 0.0439 0.054 Uiso 1 calc . .
C88 C 0.44937(18) 0.05924(10) 0.03731(10) 0.0501(7) Uani 1 d . .
C89 C 0.51387(18) 0.04707(11) 0.06364(10) 0.0514(7) Uani 1 d . .
H89 H 0.5553 0.0512 0.047 0.062 Uiso 1 calc . .
C90 C 0.52012(15) 0.02878(10) 0.11413(9) 0.0406(5) Uani 1 d . .
C91 C 0.32643(17) 0.02837(13) 0.13765(12) 0.0572(7) Uani 1 d . .
H91A H 0.3163 -0.0077 0.141 0.086 Uiso 1 calc . .
H91B H 0.2871 0.0447 0.1166 0.086 Uiso 1 calc . .
H91C H 0.3326 0.044 0.1719 0.086 Uiso 1 calc . .
C92 C 0.4450(2) 0.08020(14) -0.01684(12) 0.0706(10) Uani 1 d . .
H92A H 0.4028 0.0669 -0.0373 0.106 Uiso 1 calc . .
H92B H 0.487 0.0701 -0.0327 0.106 Uiso 1 calc . .
H92C H 0.4424 0.1172 -0.0156 0.106 Uiso 1 calc . .
C93 C 0.59142(17) 0.01547(14) 0.14175(12) 0.0585(8) Uani 1 d . .
H93A H 0.6017 0.0375 0.1719 0.088 Uiso 1 calc . .
H93B H 0.6276 0.0202 0.1184 0.088 Uiso 1 calc . .
H93C H 0.5913 -0.0199 0.153 0.088 Uiso 1 calc . .
C94 C 0.50766(13) 0.02386(8) 0.35732(8) 0.0311(4) Uani 1 d . .
C95 C 0.57571(14) 0.02000(9) 0.38305(9) 0.0370(5) Uani 1 d . .
C96 C 0.58785(16) 0.03680(10) 0.43419(10) 0.0444(6) Uani 1 d . .
H96 H 0.6339 0.0339 0.4521 0.053 Uiso 1 calc . .
C97 C 0.53465(18) 0.05738(11) 0.45912(10) 0.0499(7) Uani 1 d . .
C98 C 0.46874(17) 0.06296(10) 0.43189(10) 0.0467(6) Uani 1 d . .
H98 H 0.4323 0.0783 0.4484 0.056 Uiso 1 calc . .
C99 C 0.45399(14) 0.04678(9) 0.38097(9) 0.0378(5) Uani 1 d . .
C100 C 0.63544(15) -0.00222(11) 0.35757(11) 0.0491(6) Uani 1 d . .
H10A H 0.6278 -0.0386 0.3527 0.074 Uiso 1 calc . .
H10B H 0.68 0.0035 0.3794 0.074 Uiso 1 calc . .
H10C H 0.6375 0.014 0.324 0.074 Uiso 1 calc . .
C101 C 0.5481(2) 0.07374(15) 0.51498(11) 0.0711(10) Uani 1 d . .
H10D H 0.5936 0.0603 0.5302 0.107 Uiso 1 calc . .
H10E H 0.5105 0.0607 0.534 0.107 Uiso 1 calc . .
H10F H 0.5488 0.1107 0.5169 0.107 Uiso 1 calc . .
C102 C 0.38207(17) 0.05438(13) 0.35242(12) 0.0557(7) Uani 1 d . .
H10G H 0.3493 0.0652 0.3766 0.083 Uiso 1 calc . .
H10H H 0.3655 0.0226 0.3361 0.083 Uiso 1 calc . .
H10I H 0.3844 0.0804 0.3259 0.083 Uiso 1 calc . .
C17 C 0.1172(3) -0.05297(14) 0.1915(3) 0.0316(10) Uani 0.809(14) d B 1
C18 C 0.1824(2) -0.07344(15) 0.2099(3) 0.0457(10) Uani 0.809(14) d B 1
C19 C 0.2248(3) -0.0936(2) 0.1757(3) 0.0722(18) Uani 0.809(14) d B 1
H19 H 0.2699 -0.1068 0.1878 0.087 Uiso 0.809(14) calc B 1
C20 C 0.2006(4) -0.0943(2) 0.1226(3) 0.087(2) Uani 0.809(14) d B 1
H20 H 0.2297 -0.1083 0.099 0.104 Uiso 0.809(14) calc B 1
C21 C 0.1365(4) -0.0753(2) 0.1047(2) 0.0717(17) Uani 0.809(14) d B 1
H21 H 0.1209 -0.0765 0.0689 0.086 Uiso 0.809(14) calc B 1
C22 C 0.0936(4) -0.05416(15) 0.1385(2) 0.0456(11) Uani 0.809(14) d B 1
C23 C 0.2068(2) -0.07645(18) 0.2662(3) 0.0530(13) Uani 0.809(14) d B 1
H23 H 0.1754 -0.0542 0.2846 0.064 Uiso 0.809(14) calc B 1
C24 C 0.2827(2) -0.0584(2) 0.2804(4) 0.085(2) Uani 0.809(14) d B 1
H24A H 0.2952 -0.0614 0.3177 0.127 Uiso 0.809(14) calc B 1
H24B H 0.3147 -0.0793 0.2625 0.127 Uiso 0.809(14) calc B 1
H24C H 0.2867 -0.023 0.2701 0.127 Uiso 0.809(14) calc B 1
C25 C 0.1983(2) -0.13125(19) 0.2856(3) 0.0610(14) Uani 0.809(14) d B 1
H25A H 0.2144 -0.133 0.3226 0.092 Uiso 0.809(14) calc B 1
H25B H 0.1485 -0.1411 0.2797 0.092 Uiso 0.809(14) calc B 1
H25C H 0.2266 -0.1542 0.2669 0.092 Uiso 0.809(14) calc B 1
C17A C 0.1262(6) -0.0551(6) 0.2024(6) 0.034(7) Uiso 0.191(14) d B 2
C18A C 0.1877(6) -0.0756(5) 0.2276(5) 0.020(4) Uiso 0.191(14) d B 2
C19A C 0.2366(5) -0.0985(4) 0.1994(6) 0.042(4) Uiso 0.191(14) d B 2
H19A H 0.2786 -0.1126 0.2167 0.05 Uiso 0.191(14) calc B 2
C20A C 0.2239(6) -0.1009(5) 0.1460(6) 0.041(4) Uiso 0.191(14) d B 2
H20A H 0.2573 -0.1165 0.1268 0.049 Uiso 0.191(14) calc B 2
C21A C 0.1624(7) -0.0803(5) 0.1208(5) 0.036(4) Uiso 0.191(14) d B 2
H21A H 0.1538 -0.0819 0.0843 0.043 Uiso 0.191(14) calc B 2
C22A C 0.1136(6) -0.0574(6) 0.1490(6) 0.047(7) Uiso 0.191(14) d B 2
C23A C 0.2007(9) -0.0749(6) 0.2839(6) 0.024(4) Uiso 0.191(14) d B 2
H23A H 0.1652 -0.052 0.2973 0.029 Uiso 0.191(14) calc B 2
C24A C 0.2737(11) -0.0563(7) 0.3043(7) 0.044(4) Uiso 0.191(14) d B 2
H24D H 0.2788 -0.0568 0.3421 0.065 Uiso 0.191(14) calc B 2
H24E H 0.3093 -0.0784 0.2918 0.065 Uiso 0.191(14) calc B 2
H24F H 0.2801 -0.0217 0.2922 0.065 Uiso 0.191(14) calc B 2
C25A C 0.1916(9) -0.1280(6) 0.3060(7) 0.032(4) Uiso 0.191(14) d B 2
H25D H 0.2004 -0.1268 0.3437 0.048 Uiso 0.191(14) calc B 2
H25E H 0.1433 -0.1398 0.2958 0.048 Uiso 0.191(14) calc B 2
H25F H 0.2251 -0.1512 0.2925 0.048 Uiso 0.191(14) calc B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.213 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 12 -2 0.1931
3 11 -13 0.1581
1 -1 16 0.0785
0 -5 16 0.0691
7 -11 -10 0.1887
8 -8 8 0.1121
3 17 -2 0.2273
-6 12 -8 0.1866
8 12 3 0.1687
-7 4 -12 0.06
3 -5 15 0.0532
0 10 -14 0.1267
-1 8 -15 0.1171
-6 -3 -14 0.0825
-2 12 -11 0.1522
4 -2 15 0.0615
7 -4 12 0.0522
-6 -15 -2 0.1559
-11 -1 10 0.1623
-10 4 -8 0.0979
-4 13 10 0.293
11 -3 -9 0.2065
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 N3 130.30(8) . . ?
O2 Zn1 N4 128.32(7) . . ?
N3 Zn1 N4 101.32(8) . . ?
O4 Zn2 N7 131.16(7) . . ?
O4 Zn2 N8 127.70(7) . . ?
N7 Zn2 N8 101.03(8) . . ?
O1 Si1 N1 107.39(8) . . ?
O1 Si1 C13 110.06(12) . . ?
N1 Si1 C13 109.89(12) . . ?
O1 Si1 C14 106.18(12) . . ?
N1 Si1 C14 113.96(12) . . ?
C13 Si1 C14 109.25(14) . . ?
O1 Si2 N2 106.94(8) . . ?
O1 Si2 C15 105.89(12) . . ?
N2 Si2 C15 114.89(11) . . ?
O1 Si2 C16 110.25(11) . . ?
N2 Si2 C16 110.70(11) . . ?
C15 Si2 C16 108.03(13) . . ?
O3 Si3 N5 107.59(8) . . ?
O3 Si3 C65 109.93(11) . . ?
N5 Si3 C65 110.83(11) . . ?
O3 Si3 C64 105.97(11) . . ?
N5 Si3 C64 114.03(11) . . ?
C65 Si3 C64 108.34(13) . . ?
O3 Si4 N6 106.87(9) . . ?
O3 Si4 C67 105.91(12) . . ?
N6 Si4 C67 114.36(11) . . ?
O3 Si4 C66 110.25(11) . . ?
N6 Si4 C66 110.07(11) . . ?
C67 Si4 C66 109.25(13) . . ?
O2 Al1 N1 124.39(9) . . ?
O2 Al1 N2 124.83(9) . . ?
N1 Al1 N2 110.79(8) . . ?
O4 Al2 N5 124.89(8) . . ?
O4 Al2 N6 124.39(8) . . ?
N5 Al2 N6 110.72(8) . . ?
Si2 O1 Si1 137.11(10) . . ?
Al1 O2 Zn1 176.94(12) . . ?
Si4 O3 Si3 136.80(10) . . ?
Al2 O4 Zn2 173.74(11) . . ?
C1 N1 Si1 117.70(14) . . ?
C1 N1 Al1 119.85(14) . . ?
Si1 N1 Al1 122.00(10) . . ?
C17A N2 Si2 118.3(7) . . ?
C17 N2 Si2 118.37(18) . . ?
C17A N2 Al1 117.6(7) . . ?
C17 N2 Al1 117.90(19) . . ?
Si2 N2 Al1 123.53(10) . . ?
C29 N3 C34 118.73(18) . . ?
C29 N3 Zn1 119.55(15) . . ?
C34 N3 Zn1 121.71(14) . . ?
C31 N4 C43 119.18(18) . . ?
C31 N4 Zn1 119.38(15) . . ?
C43 N4 Zn1 121.24(14) . . ?
C52 N5 Si3 118.36(13) . . ?
C52 N5 Al2 118.78(14) . . ?
Si3 N5 Al2 122.42(10) . . ?
C68 N6 Si4 118.32(14) . . ?
C68 N6 Al2 118.48(13) . . ?
Si4 N6 Al2 123.03(10) . . ?
C80 N7 C85 119.12(18) . . ?
C80 N7 Zn2 119.82(15) . . ?
C85 N7 Zn2 120.98(14) . . ?
C82 N8 C94 118.75(18) . . ?
C82 N8 Zn2 119.79(14) . . ?
C94 N8 Zn2 121.40(14) . . ?
C6 C1 C2 121.2(2) . . ?
C6 C1 N1 120.4(2) . . ?
C2 C1 N1 118.5(2) . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C7 121.1(3) . . ?
C1 C2 C7 121.0(2) . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 117.5(3) . . ?
C5 C6 C10 120.6(3) . . ?
C1 C6 C10 121.8(2) . . ?
C2 C7 C9 110.8(2) . . ?
C2 C7 C8 114.1(3) . . ?
C9 C7 C8 110.1(3) . . ?
C2 C7 H7 107.2 . . ?
C9 C7 H7 107.2 . . ?
C8 C7 H7 107.2 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C7 C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
C6 C10 C12 110.3(3) . . ?
C6 C10 C11 112.8(3) . . ?
C12 C10 C11 109.8(3) . . ?
C6 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
C22 C26 C28 110.7(3) . . ?
C22 C26 C27 114.5(4) . . ?
C28 C26 C27 109.4(3) . . ?
C22 C26 H26 107.3 . . ?
C28 C26 H26 107.3 . . ?
C27 C26 H26 107.3 . . ?
C26 C27 H27C 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
C26 C28 H28C 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
C26 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
N3 C29 C30 124.8(2) . . ?
N3 C29 C32 118.8(2) . . ?
C30 C29 C32 116.4(2) . . ?
C29 C30 C31 129.7(2) . . ?
C29 C30 H30 115.2 . . ?
C31 C30 H30 115.2 . . ?
N4 C31 C30 124.9(2) . . ?
N4 C31 C33 119.1(2) . . ?
C30 C31 C33 116.0(2) . . ?
C29 C32 H32C 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32C C32 H32B 109.5 . . ?
C29 C32 H32A 109.5 . . ?
H32C C32 H32A 109.5 . . ?
H32B C32 H32A 109.5 . . ?
C31 C33 H33C 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33C C33 H33B 109.5 . . ?
C31 C33 H33A 109.5 . . ?
H33C C33 H33A 109.5 . . ?
H33B C33 H33A 109.5 . . ?
C39 C34 C35 120.8(2) . . ?
C39 C34 N3 120.3(2) . . ?
C35 C34 N3 118.8(2) . . ?
C36 C35 C34 117.9(2) . . ?
C36 C35 C40 120.7(3) . . ?
C34 C35 C40 121.4(2) . . ?
C37 C36 C35 122.6(3) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C38 C37 C36 118.0(2) . . ?
C38 C37 C41 121.1(3) . . ?
C36 C37 C41 120.9(3) . . ?
C37 C38 C39 121.6(3) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C34 C39 C38 119.0(2) . . ?
C34 C39 C42 121.5(2) . . ?
C38 C39 C42 119.4(3) . . ?
C35 C40 H40C 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40C C40 H40B 109.5 . . ?
C35 C40 H40A 109.5 . . ?
H40C C40 H40A 109.5 . . ?
H40B C40 H40A 109.5 . . ?
C37 C41 H41C 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41C C41 H41B 109.5 . . ?
C37 C41 H41A 109.5 . . ?
H41C C41 H41A 109.5 . . ?
H41B C41 H41A 109.5 . . ?
C39 C42 H42C 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42C C42 H42B 109.5 . . ?
C39 C42 H42A 109.5 . . ?
H42C C42 H42A 109.5 . . ?
H42B C42 H42A 109.5 . . ?
C48 C43 C44 120.9(2) . . ?
C48 C43 N4 119.1(2) . . ?
C44 C43 N4 120.0(2) . . ?
C43 C44 C45 118.0(2) . . ?
C43 C44 C49 121.8(2) . . ?
C45 C44 C49 120.2(3) . . ?
C46 C45 C44 122.3(3) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C45 C46 C47 118.2(2) . . ?
C45 C46 C50 121.3(3) . . ?
C47 C46 C50 120.5(3) . . ?
C46 C47 C48 122.1(2) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
C43 C48 C47 118.4(2) . . ?
C43 C48 C51 121.2(2) . . ?
C47 C48 C51 120.4(3) . . ?
C44 C49 H49C 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49C C49 H49B 109.5 . . ?
C44 C49 H49A 109.5 . . ?
H49C C49 H49A 109.5 . . ?
H49B C49 H49A 109.5 . . ?
C46 C50 H50C 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50C C50 H50B 109.5 . . ?
C46 C50 H50A 109.5 . . ?
H50C C50 H50A 109.5 . . ?
H50B C50 H50A 109.5 . . ?
C48 C51 H51C 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51C C51 H51B 109.5 . . ?
C48 C51 H51A 109.5 . . ?
H51C C51 H51A 109.5 . . ?
H51B C51 H51A 109.5 . . ?
C57 C52 C53 120.6(2) . . ?
C57 C52 N5 120.9(2) . . ?
C53 C52 N5 118.4(2) . . ?
C54 C53 C52 118.1(3) . . ?
C54 C53 C58 121.2(3) . . ?
C52 C53 C58 120.6(2) . . ?
C55 C54 C53 121.8(3) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C54 C55 C56 119.7(3) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C55 C56 C57 121.6(3) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C56 C57 C52 118.2(3) . . ?
C56 C57 C61 120.4(3) . . ?
C52 C57 C61 121.3(2) . . ?
C53 C58 C59 110.6(3) . . ?
C53 C58 C60 114.2(3) . . ?
C59 C58 C60 109.9(3) . . ?
C53 C58 H58 107.3 . . ?
C59 C58 H58 107.3 . . ?
C60 C58 H58 107.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 C63 114.1(3) . . ?
C57 C61 C62 110.1(2) . . ?
C63 C61 C62 109.5(3) . . ?
C57 C61 H61 107.6 . . ?
C63 C61 H61 107.6 . . ?
C62 C61 H61 107.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si3 C64 H64A 109.5 . . ?
Si3 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si3 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si3 C65 H65A 109.5 . . ?
Si3 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
Si3 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si4 C66 H66A 109.5 . . ?
Si4 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
Si4 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si4 C67 H67A 109.5 . . ?
Si4 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
Si4 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C73 C68 C69 120.3(2) . . ?
C73 C68 N6 120.7(2) . . ?
C69 C68 N6 119.0(2) . . ?
C70 C69 C68 118.6(3) . . ?
C70 C69 C74 120.8(3) . . ?
C68 C69 C74 120.6(2) . . ?
C71 C70 C69 121.6(3) . . ?
C71 C70 H70 119.2 . . ?
C69 C70 H70 119.2 . . ?
C70 C71 C72 120.1(3) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C73 120.9(3) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C68 C73 C72 118.5(3) . . ?
C68 C73 C77 122.0(2) . . ?
C72 C73 C77 119.5(3) . . ?
C69 C74 C76 110.5(2) . . ?
C69 C74 C75 113.9(3) . . ?
C76 C74 C75 110.2(3) . . ?
C69 C74 H74 107.3 . . ?
C76 C74 H74 107.3 . . ?
C75 C74 H74 107.3 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C77 C78 110.7(2) . . ?
C73 C77 C79 112.1(2) . . ?
C78 C77 C79 111.1(2) . . ?
C73 C77 H77 107.5 . . ?
C78 C77 H77 107.5 . . ?
C79 C77 H77 107.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N7 C80 C81 124.80(19) . . ?
N7 C80 C83 118.6(2) . . ?
C81 C80 C83 116.60(19) . . ?
C80 C81 C82 129.8(2) . . ?
C80 C81 H81 115.1 . . ?
C82 C81 H81 115.1 . . ?
N8 C82 C81 124.67(19) . . ?
N8 C82 C84 119.71(19) . . ?
C81 C82 C84 115.59(19) . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C90 C85 C86 121.3(2) . . ?
C90 C85 N7 118.9(2) . . ?
C86 C85 N7 119.8(2) . . ?
C85 C86 C87 117.9(2) . . ?
C85 C86 C91 121.7(2) . . ?
C87 C86 C91 120.3(3) . . ?
C88 C87 C86 121.8(3) . . ?
C88 C87 H87 119.1 . . ?
C86 C87 H87 119.1 . . ?
C87 C88 C89 118.7(2) . . ?
C87 C88 C92 121.0(3) . . ?
C89 C88 C92 120.3(3) . . ?
C88 C89 C90 121.9(3) . . ?
C88 C89 H89 119.1 . . ?
C90 C89 H89 119.1 . . ?
C85 C90 C89 118.4(3) . . ?
C85 C90 C93 121.0(2) . . ?
C89 C90 C93 120.6(3) . . ?
C86 C91 H91A 109.5 . . ?
C86 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C86 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C88 C92 H92A 109.5 . . ?
C88 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C88 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C99 C94 C95 120.6(2) . . ?
C99 C94 N8 119.3(2) . . ?
C95 C94 N8 120.1(2) . . ?
C94 C95 C96 118.7(2) . . ?
C94 C95 C100 121.7(2) . . ?
C96 C95 C100 119.6(2) . . ?
C97 C96 C95 121.6(3) . . ?
C97 C96 H96 119.2 . . ?
C95 C96 H96 119.2 . . ?
C96 C97 C98 118.4(2) . . ?
C96 C97 C101 120.9(3) . . ?
C98 C97 C101 120.7(3) . . ?
C97 C98 C99 122.2(3) . . ?
C97 C98 H98 118.9 . . ?
C99 C98 H98 118.9 . . ?
C94 C99 C98 118.5(2) . . ?
C94 C99 C102 121.0(2) . . ?
C98 C99 C102 120.5(2) . . ?
C95 C100 H10A 109.5 . . ?
C95 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C95 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C97 C101 H10D 109.5 . . ?
C97 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C97 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C99 C102 H10G 109.5 . . ?
C99 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C99 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C18 C17 C22 120.4(4) . . ?
C18 C17 N2 120.0(5) . . ?
C22 C17 N2 119.6(4) . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 C23 118.4(4) . . ?
C17 C18 C23 122.0(4) . . ?
C18 C19 C20 119.4(5) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.4(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 119.3(6) . . ?
C21 C22 C26 119.5(5) . . ?
C17 C22 C26 121.2(3) . . ?
C18 C23 C24 113.8(5) . . ?
C18 C23 C25 109.8(4) . . ?
C24 C23 C25 110.1(4) . . ?
C18 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18A C17A C22A 120 . . ?
C18A C17A N2 125.1(9) . . ?
C22A C17A N2 114.9(9) . . ?
C19A C18A C17A 120 . . ?
C19A C18A C23A 119.3(10) . . ?
C17A C18A C23A 120.6(10) . . ?
C20A C19A C18A 120 . . ?
C20A C19A H19A 120 . . ?
C18A C19A H19A 120 . . ?
C19A C20A C21A 120 . . ?
C19A C20A H20A 120 . . ?
C21A C20A H20A 120 . . ?
C20A C21A C22A 120 . . ?
C20A C21A H21A 120 . . ?
C22A C21A H21A 120 . . ?
C21A C22A C17A 120 . . ?
C18A C23A C24A 113.7(12) . . ?
C18A C23A C25A 110.6(12) . . ?
C24A C23A C25A 107.7(14) . . ?
C18A C23A H23A 108.3 . . ?
C24A C23A H23A 108.3 . . ?
C25A C23A H23A 108.3 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
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 O2 1.7826(15) . ?
Zn1 N3 1.9341(18) . ?
Zn1 N4 1.9355(18) . ?
Zn2 O4 1.7867(15) . ?
Zn2 N7 1.9330(18) . ?
Zn2 N8 1.9371(17) . ?
Si1 O1 1.6446(17) . ?
Si1 N1 1.7230(18) . ?
Si1 C13 1.857(3) . ?
Si1 C14 1.864(3) . ?
Si2 O1 1.6347(17) . ?
Si2 N2 1.7264(17) . ?
Si2 C15 1.866(3) . ?
Si2 C16 1.868(3) . ?
Si3 O3 1.6415(16) . ?
Si3 N5 1.7312(17) . ?
Si3 C65 1.858(2) . ?
Si3 C64 1.865(3) . ?
Si4 O3 1.6379(16) . ?
Si4 N6 1.7292(17) . ?
Si4 C67 1.860(3) . ?
Si4 C66 1.862(3) . ?
Al1 O2 1.6413(16) . ?
Al1 N1 1.7974(17) . ?
Al1 N2 1.7991(17) . ?
Al2 O4 1.6428(15) . ?
Al2 N5 1.7951(17) . ?
Al2 N6 1.7959(17) . ?
N1 C1 1.435(3) . ?
N2 C17A 1.416(9) . ?
N2 C17 1.446(3) . ?
N3 C29 1.331(3) . ?
N3 C34 1.438(3) . ?
N4 C31 1.330(3) . ?
N4 C43 1.438(3) . ?
N5 C52 1.441(3) . ?
N6 C68 1.436(3) . ?
N7 C80 1.330(3) . ?
N7 C85 1.443(3) . ?
N8 C82 1.327(3) . ?
N8 C94 1.435(3) . ?
C1 C6 1.407(3) . ?
C1 C2 1.416(4) . ?
C2 C3 1.397(4) . ?
C2 C7 1.517(4) . ?
C3 C4 1.359(6) . ?
C3 H3 0.95 . ?
C4 C5 1.389(6) . ?
C4 H4 0.95 . ?
C5 C6 1.406(4) . ?
C5 H5 0.95 . ?
C6 C10 1.496(4) . ?
C7 C9 1.527(4) . ?
C7 C8 1.531(4) . ?
C7 H7 1 . ?
C8 H8C 0.98 . ?
C8 H8B 0.98 . ?
C8 H8A 0.98 . ?
C9 H9C 0.98 . ?
C9 H9B 0.98 . ?
C9 H9A 0.98 . ?
C10 C12 1.530(4) . ?
C10 C11 1.534(4) . ?
C10 H10 1 . ?
C11 H11C 0.98 . ?
C11 H11B 0.98 . ?
C11 H11A 0.98 . ?
C12 H12C 0.98 . ?
C12 H12B 0.98 . ?
C12 H12A 0.98 . ?
C13 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 H15C 0.98 . ?
C15 H15B 0.98 . ?
C15 H15A 0.98 . ?
C16 H16C 0.98 . ?
C16 H16B 0.98 . ?
C16 H16A 0.98 . ?
C26 C22 1.463(9) . ?
C26 C28 1.521(5) . ?
C26 C27 1.530(4) . ?
C26 H26 1 . ?
C27 H27C 0.98 . ?
C27 H27B 0.98 . ?
C27 H27A 0.98 . ?
C28 H28C 0.98 . ?
C28 H28B 0.98 . ?
C28 H28A 0.98 . ?
C29 C30 1.405(3) . ?
C29 C32 1.511(3) . ?
C30 C31 1.405(3) . ?
C30 H30 0.95 . ?
C31 C33 1.515(3) . ?
C32 H32C 0.98 . ?
C32 H32B 0.98 . ?
C32 H32A 0.98 . ?
C33 H33C 0.98 . ?
C33 H33B 0.98 . ?
C33 H33A 0.98 . ?
C34 C39 1.386(4) . ?
C34 C35 1.399(4) . ?
C35 C36 1.394(3) . ?
C35 C40 1.508(4) . ?
C36 C37 1.383(4) . ?
C36 H36 0.95 . ?
C37 C38 1.381(4) . ?
C37 C41 1.510(3) . ?
C38 C39 1.396(3) . ?
C38 H38 0.95 . ?
C39 C42 1.513(4) . ?
C40 H40C 0.98 . ?
C40 H40B 0.98 . ?
C40 H40A 0.98 . ?
C41 H41C 0.98 . ?
C41 H41B 0.98 . ?
C41 H41A 0.98 . ?
C42 H42C 0.98 . ?
C42 H42B 0.98 . ?
C42 H42A 0.98 . ?
C43 C48 1.392(4) . ?
C43 C44 1.396(4) . ?
C44 C45 1.406(3) . ?
C44 C49 1.503(4) . ?
C45 C46 1.370(4) . ?
C45 H45 0.95 . ?
C46 C47 1.381(4) . ?
C46 C50 1.513(3) . ?
C47 C48 1.397(3) . ?
C47 H47 0.95 . ?
C48 C51 1.502(4) . ?
C49 H49C 0.98 . ?
C49 H49B 0.98 . ?
C49 H49A 0.98 . ?
C50 H50C 0.98 . ?
C50 H50B 0.98 . ?
C50 H50A 0.98 . ?
C51 H51C 0.98 . ?
C51 H51B 0.98 . ?
C51 H51A 0.98 . ?
C52 C57 1.397(4) . ?
C52 C53 1.416(4) . ?
C53 C54 1.391(4) . ?
C53 C58 1.519(4) . ?
C54 C55 1.364(6) . ?
C54 H54 0.95 . ?
C55 C56 1.376(6) . ?
C55 H55 0.95 . ?
C56 C57 1.396(4) . ?
C56 H56 0.95 . ?
C57 C61 1.510(4) . ?
C58 C59 1.520(4) . ?
C58 C60 1.529(4) . ?
C58 H58 1 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 C63 1.521(4) . ?
C61 C62 1.530(4) . ?
C61 H61 1 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 C73 1.399(3) . ?
C68 C69 1.411(4) . ?
C69 C70 1.387(4) . ?
C69 C74 1.522(4) . ?
C70 C71 1.361(5) . ?
C70 H70 0.95 . ?
C71 C72 1.379(5) . ?
C71 H71 0.95 . ?
C72 C73 1.403(4) . ?
C72 H72 0.95 . ?
C73 C77 1.504(4) . ?
C74 C76 1.529(4) . ?
C74 C75 1.536(4) . ?
C74 H74 1 . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C77 C78 1.527(4) . ?
C77 C79 1.530(4) . ?
C77 H77 1 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 H79A 0.98 . ?
C79 H79B 0.98 . ?
C79 H79C 0.98 . ?
C80 C81 1.402(3) . ?
C80 C83 1.516(3) . ?
C81 C82 1.406(3) . ?
C81 H81 0.95 . ?
C82 C84 1.515(3) . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
C85 C90 1.389(4) . ?
C85 C86 1.400(3) . ?
C86 C87 1.403(3) . ?
C86 C91 1.502(4) . ?
C87 C88 1.377(4) . ?
C87 H87 0.95 . ?
C88 C89 1.378(4) . ?
C88 C92 1.513(4) . ?
C89 C90 1.397(3) . ?
C89 H89 0.95 . ?
C90 C93 1.508(4) . ?
C91 H91A 0.98 . ?
C91 H91B 0.98 . ?
C91 H91C 0.98 . ?
C92 H92A 0.98 . ?
C92 H92B 0.98 . ?
C92 H92C 0.98 . ?
C93 H93A 0.98 . ?
C93 H93B 0.98 . ?
C93 H93C 0.98 . ?
C94 C99 1.393(3) . ?
C94 C95 1.397(3) . ?
C95 C96 1.402(3) . ?
C95 C100 1.503(4) . ?
C96 C97 1.378(4) . ?
C96 H96 0.95 . ?
C97 C98 1.381(4) . ?
C97 C101 1.516(4) . ?
C98 C99 1.395(3) . ?
C98 H98 0.95 . ?
C99 C102 1.500(4) . ?
C100 H10A 0.98 . ?
C100 H10B 0.98 . ?
C100 H10C 0.98 . ?
C101 H10D 0.98 . ?
C101 H10E 0.98 . ?
C101 H10F 0.98 . ?
C102 H10G 0.98 . ?
C102 H10H 0.98 . ?
C102 H10I 0.98 . ?
C17 C18 1.392(6) . ?
C17 C22 1.407(8) . ?
C18 C19 1.379(6) . ?
C18 C23 1.494(7) . ?
C19 C20 1.413(8) . ?
C19 H19 0.95 . ?
C20 C21 1.355(8) . ?
C20 H20 0.95 . ?
C21 C22 1.387(5) . ?
C21 H21 0.95 . ?
C23 C24 1.528(6) . ?
C23 C25 1.550(7) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C17A C18A 1.39 . ?
C17A C22A 1.39 . ?
C18A C19A 1.39 . ?
C18A C23A 1.464(15) . ?
C19A C20A 1.39 . ?
C19A H19A 0.95 . ?
C20A C21A 1.39 . ?
C20A H20A 0.95 . ?
C21A C22A 1.39 . ?
C21A H21A 0.95 . ?
C23A C24A 1.51(3) . ?
C23A C25A 1.54(2) . ?
C23A H23A 1 . ?
C24A H24D 0.98 . ?
C24A H24E 0.98 . ?
C24A H24F 0.98 . ?
C25A H25D 0.98 . ?
C25A H25E 0.98 . ?
C25A H25F 0.98 . ?
