#------------------------------------------------------------------------------
#$Date: 2022-10-05 17:31:13 +0300 (Wed, 05 Oct 2022) $
#$Revision: 278361 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711413.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_7711413
loop_
_publ_author_name
'Jiang, Wenjun'
'Wang, Jinjin'
'Chen, Yilin'
'Chen, Zhikang'
'Li, Jiancheng'
'Jiang, Liuyin'
'Peng, Yanbo'
'Zhu, Hongping'
_publ_section_title
;
 Cuproussiloxane as two self-assemblies,
 Cu₂₀O₂₀Si₁₀Me₁₀R₁₀
 and
 Cu₂₄O₂₄Si₁₂Me₁₂R₁₂,
 with catalytic property.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12432
_journal_page_last               12435
_journal_paper_doi               10.1039/d2dt01018f
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety
'C160 H290 Cu20 N10 O20 Si20, 6.5(C7 H8), 2(C1.75)'
_chemical_formula_sum            'C209 H342 Cu20 N10 O20 Si20'
_chemical_formula_weight         5147.51
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-05-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-19 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.0630(10)
_cell_angle_beta                 106.3980(10)
_cell_angle_gamma                112.0060(10)
_cell_formula_units_Z            2
_cell_length_a                   21.1659(3)
_cell_length_b                   26.5516(3)
_cell_length_c                   26.8313(4)
_cell_measurement_reflns_used    28146
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.0245
_cell_measurement_theta_min      2.7966
_cell_volume                     13314.5(3)
_computing_cell_refinement
'CrysAlisPro (Oxford Diffraction Ltd., Version 1.171.34.44 (released on 25-10-2010, CrysAlis171.NET)) '
_computing_data_collection
'CrysAlisPro (Oxford Diffraction Ltd., Version 1.171.34.44 (released on 25-10-2010, CrysAlis171.NET)) '
_computing_data_reduction
'CrysAlisPro (Oxford Diffraction Ltd., Version 1.171.34.44 (released on 25-10-2010, CrysAlis171.NET)) '
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.1907
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            132928
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.700
_diffrn_source                   'Enhanced (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  0.7272
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             5372
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2364
_refine_ls_number_reflns         52225
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0684P)²+19.1473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                36322
_reflns_number_total             52225
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01018f2.cif
_cod_data_source_block           wjj-111116
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_absorpt_correction_type' value 'multi-scan ' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        13314.4(3)
_cod_database_code               7711413
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.727
_shelx_estimated_absorpt_t_min   0.666
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C171-C177 = C131-C137 = C51A-C57A = C241-C247 = C71A-C77A
 1.55 with sigma of 0.05
 C182-C187 = C72A-C77A
 2.5 with sigma of 0.05
3. Others
 Fixed Sof: C131(0.5) C132(0.5) H132(0.5) C133(0.5) H133(0.5) C134(0.5)
 H134(0.5) C135(0.5) H135(0.5) C136(0.5) H136(0.5) C137(0.5) H13a(0.5)
 H13b(0.5) H13c(0.5) C151(0.65) C152(0.65) H152(0.65) C153(0.65) H153(0.65)
 C154(0.65) H154(0.65) C155(0.65) H155(0.65) C156(0.65) H156(0.65) C157(0.65)
 H15a(0.65) H15b(0.65) H15c(0.65) C51A(0.35) C52A(0.35) H52g(0.35) C53A(0.35)
 H53A(0.35) C54A(0.35) H54A(0.35) C55A(0.35) H55A(0.35) C56A(0.35) H56g(0.35)
 C57A(0.35) H57d(0.35) H57e(0.35) H57f(0.35) C181(0.5) C182(0.5) H182(0.5)
 C183(0.5) H183(0.5) C184(0.5) H184(0.5) C185(0.5) H185(0.5) C186(0.5)
 H186(0.5) C187(0.5) H18d(0.5) H18e(0.5) H18f(0.5) C201(0.5) C202(0.5)
 H202(0.5) C203(0.5) H203(0.5) C204(0.5) H204(0.5) C205(0.5) H205(0.5)
 C206(0.5) H206(0.5) C207(0.5) H20d(0.5) H20e(0.5) H20f(0.5) C211(0.5)
 C212(0.25) C213(0.5) C214(0.25) C215(0.25) C71A(0.5) C72A(0.5) H72g(0.5)
 C73A(0.5) H73A(0.5) C74A(0.5) H74A(0.5) C75A(0.5) H75A(0.5) C76A(0.5)
 H76g(0.5) C77A(0.5) H77d(0.5) H77e(0.5) H77f(0.5) C171(0.5) C172(0.5)
 H172(0.5) C173(0.5) H173(0.5) C174(0.5) H174(0.5) C175(0.5) H175(0.5)
 C176(0.5) H176(0.5) C177(0.5) H17d(0.5) H17e(0.5) H17f(0.5) C231(0.25)
 C232(0.25) C233(0.5) C234(0.5) C235(0.25) C41A(0.5) C42A(0.5) H42g(0.5)
 C43A(0.5) H43A(0.5) C44A(0.5) H44A(0.5) C45A(0.5) H45A(0.5) C46A(0.5)
 H46g(0.5) C47A(0.5) H47d(0.5) H47e(0.5) H47f(0.5) C241(0.5) C242(0.5)
 H242(0.5) C243(0.5) H243(0.5) C244(0.5) H244(0.5) C245(0.5) H245(0.5)
 C246(0.5) H246(0.5) C247(0.5) H24a(0.5) H24b(0.5) H24c(0.5)
4.a Ternary CH refined with riding coordinates:
 C111(H111), C114(H114), C121(H121), C161(H161), C221(H221), C261(H261),
 C321(H321), C361(H361), C421(H421), C461(H461), C521(H521), C561(H561),
 C621(H621), C661(H661), C721(H721), C761(H761), C821(H821), C861(H861),
 C921(H921), C961(H961)
4.b Me refined with riding coordinates:
 C17(H17a,H17b,H17c), C47(H47a,H47b,H47c), C77(H77a,H77b,H77c), C137(H13a,H13b,
 H13c), C147(H14a,H14b,H14c), C157(H15a,H15b,H15c), C57A(H57d,H57e,H57f),
 C187(H18d,H18e,H18f), C197(H19d,H19e,H19f), C207(H20d,H20e,H20f), C77A(H77d,
 H77e,H77f), C177(H17d,H17e,H17f), C47A(H47d,H47e,H47f), C247(H24a,H24b,H24c)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C23(H23), C24(H24), C25(H25), C33(H33),
 C34(H34), C35(H35), C43(H43), C44(H44), C45(H45), C53(H53), C54(H54), C55(H55),
  C63(H63), C64(H64), C65(H65), C73(H73), C74(H74), C75(H75), C83(H83),
 C84(H84), C85(H85), C93(H93), C94(H94), C95(H95), C103(H103), C104(H104),
 C105(H105), C132(H132), C133(H133), C134(H134), C135(H135), C136(H136),
 C142(H142), C143(H143), C144(H144), C145(H145), C146(H146), C152(H152),
 C153(H153), C154(H154), C155(H155), C156(H156), C52A(H52g), C53A(H53A),
 C54A(H54A), C55A(H55A), C56A(H56g), C182(H182), C183(H183), C184(H184),
 C185(H185), C186(H186), C192(H192), C193(H193), C194(H194), C195(H195),
 C196(H196), C202(H202), C203(H203), C204(H204), C205(H205), C206(H206),
 C72A(H72g), C73A(H73A), C74A(H74A), C75A(H75A), C76A(H76g), C172(H172),
 C173(H173), C174(H174), C175(H175), C176(H176), C42A(H42g), C43A(H43A),
 C44A(H44A), C45A(H45A), C46A(H46g), C242(H242), C243(H243), C244(H244),
 C245(H245), C246(H246)
4.d Fitted hexagon refined as free rotating group:
 C131(C132,C133,C134,C135,C136), C141(C142,C143,C144,C145,C146), C151(C152,
 C153,C154,C155,C156), C51A(C52A,C53A,C54A,C55A,C56A), C181(C182,C183,C184,C185,
 C186), C191(C192,C193,C194,C195,C196), C201(C202,C203,C204,C205,C206),
 C71A(C72A,C73A,C74A,C75A,C76A), C171(C172,C173,C174,C175,C176), C41A(C42A,C43A,
 C44A,C45A,C46A), C241(C242,C243,C244,C245,C246)
4.e Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C20(H20a,H20b,
 H20c), C27(H27a,H27b,H27c), C28(H28a,H28b,H28c), C29(H29a,H29b,H29c), C30(H30a,
 H30b,H30c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C39(H39a,H39b,H39c),
 C40(H40a,H40b,H40c), C48(H48a,H48b,H48c), C49(H49a,H49b,H49c), C50(H50a,H50b,
 H50c), C57(H57a,H57b,H57c), C58(H58a,H58b,H58c), C59(H59a,H59b,H59c), C60(H60a,
 H60b,H60c), C67(H67a,H67b,H67c), C68(H68a,H68b,H68c), C69(H69a,H69b,H69c),
 C70(H70a,H70b,H70c), C78(H78a,H78b,H78c), C79(H79a,H79b,H79c), C80(H80a,H80b,
 H80c), C87(H87a,H87b,H87c), C88(H88a,H88b,H88c), C89(H89a,H89b,H89c), C90(H90a,
 H90b,H90c), C97(H97a,H97b,H97c), C98(H98a,H98b,H98c), C99(H99a,H99b,H99c),
 C100(H10d,H10e,H10f), C107(H10g,H10h,H10i), C108(H10j,H10k,H10l), C109(H10m,
 H10n,H10o), C112(H11a,H11b,H11c), C113(H11d,H11e,H11f), C115(H11g,H11h,H11i),
 C116(H11j,H11k,H11l), C122(H12a,H12b,H12c), C123(H12d,H12e,H12f), C162(H16a,
 H16b,H16c), C163(H16d,H16e,H16f), C222(H22a,H22b,H22c), C223(H22d,H22e,H22f),
 C262(H26a,H26b,H26c), C263(H26d,H26e,H26f), C322(H32a,H32b,H32c), C323(H32d,
 H32e,H32f), C362(H36a,H36b,H36c), C363(H36d,H36e,H36f), C422(H42a,H42b,H42c),
 C423(H42d,H42e,H42f), C462(H46a,H46b,H46c), C463(H46d,H46e,H46f), C522(H52a,
 H52b,H52c), C523(H52d,H52e,H52f), C562(H56a,H56b,H56c), C563(H56d,H56e,H56f),
 C622(H62a,H62b,H62c), C623(H62d,H62e,H62f), C662(H66a,H66b,H66c), C663(H66d,
 H66e,H66f), C722(H72a,H72b,H72c), C723(H72d,H72e,H72f), C762(H76a,H76b,H76c),
 C763(H76d,H76e,H76f), C822(H82a,H82b,H82c), C823(H82d,H82e,H82f), C862(H86a,
 H86b,H86c), C863(H86d,H86e,H86f), C922(H92a,H92b,H92c), C923(H92d,H92e,H92f),
 C962(H96a,H96b,H96c), C963(H96d,H96e,H96f)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.31834(4) 0.28136(3) 0.07705(2) 0.02506(15) Uani 1 1 d . . . . .
Cu2 Cu 0.08520(3) 0.31267(3) 0.10495(2) 0.02537(15) Uani 1 1 d . . . . .
Cu3 Cu 0.01417(4) 0.17813(3) 0.25640(3) 0.02695(16) Uani 1 1 d . . . . .
Cu4 Cu 0.19960(3) 0.05793(3) 0.31996(3) 0.02681(16) Uani 1 1 d . . . . .
Cu5 Cu 0.38483(4) 0.12581(3) 0.21486(2) 0.02727(16) Uani 1 1 d . . . . .
Cu6 Cu 0.44131(4) 0.40076(3) 0.18745(3) 0.02620(15) Uani 1 1 d . . . . .
Cu7 Cu 0.21255(3) 0.43068(3) 0.21290(3) 0.02612(16) Uani 1 1 d . . . . .
Cu8 Cu 0.14032(4) 0.29334(3) 0.37026(3) 0.02785(16) Uani 1 1 d . . . . .
Cu9 Cu 0.32364(4) 0.17616(3) 0.43075(3) 0.02674(16) Uani 1 1 d . . . . .
Cu10 Cu 0.51107(4) 0.24266(3) 0.32596(3) 0.02738(16) Uani 1 1 d . . . . .
Cu11 Cu 0.46345(4) 0.23304(3) 0.22136(3) 0.02959(16) Uani 1 1 d . . . . .
Cu12 Cu 0.43924(4) 0.30348(3) 0.15770(3) 0.02844(16) Uani 1 1 d . . . . .
Cu13 Cu 0.32230(3) 0.38019(3) 0.10465(3) 0.02472(15) Uani 1 1 d . . . . .
Cu14 Cu 0.20927(3) 0.39476(3) 0.11593(3) 0.02557(15) Uani 1 1 d . . . . .
Cu15 Cu 0.08707(4) 0.35087(3) 0.20092(3) 0.02870(16) Uani 1 1 d . . . . .
Cu16 Cu 0.05184(4) 0.28645(3) 0.27268(3) 0.02771(16) Uani 1 1 d . . . . .
Cu17 Cu 0.09934(4) 0.18461(3) 0.35468(3) 0.02826(16) Uani 1 1 d . . . . .
Cu18 Cu 0.18347(4) 0.13083(3) 0.38027(3) 0.02985(17) Uani 1 1 d . . . . .
Cu19 Cu 0.33949(4) 0.10095(3) 0.37213(3) 0.02708(16) Uani 1 1 d . . . . .
Cu20 Cu 0.43559(4) 0.13474(3) 0.32062(2) 0.02678(16) Uani 1 1 d . . . . .
Si1 Si 0.35906(8) 0.18172(6) 0.10953(6) 0.0246(3) Uani 1 1 d . . . . .
Si2 Si 0.17541(8) 0.29981(6) 0.03338(6) 0.0244(3) Uani 1 1 d . . . . .
Si3 Si -0.02353(8) 0.23432(6) 0.15640(6) 0.0245(3) Uani 1 1 d . . . . .
Si4 Si 0.05272(8) 0.07543(7) 0.28465(6) 0.0270(3) Uani 1 1 d . . . . .
Si5 Si 0.29945(8) 0.03063(6) 0.26808(6) 0.0248(3) Uani 1 1 d . . . . .
Si6 Si 0.53680(9) 0.35299(6) 0.27077(6) 0.0260(3) Uani 1 1 d . . . . .
Si7 Si 0.35570(8) 0.47466(6) 0.18881(6) 0.0228(3) Uani 1 1 d . . . . .
Si8 Si 0.16713(8) 0.40145(7) 0.31625(6) 0.0277(4) Uani 1 1 d . . . . .
Si9 Si 0.23368(8) 0.24227(7) 0.44929(6) 0.0270(3) Uani 1 1 d . . . . .
Si10 Si 0.47920(8) 0.20084(6) 0.42778(6) 0.0238(3) Uani 1 1 d . . . . .
Si11 Si 0.34329(9) 0.08602(7) 0.03567(6) 0.0339(4) Uani 1 1 d . . . . .
Si12 Si 0.07116(10) 0.32498(10) -0.05631(7) 0.0521(6) Uani 1 1 d . . . . .
Si13 Si -0.12966(9) 0.28482(8) 0.10472(7) 0.0354(4) Uani 1 1 d . . . . .
Si14 Si -0.00711(9) -0.04160(7) 0.30984(7) 0.0365(4) Uani 1 1 d . . . . .
Si15 Si 0.30485(9) -0.06429(7) 0.33150(6) 0.0304(4) Uani 1 1 d . . . . .
Si16 Si 0.68995(9) 0.36892(8) 0.32882(7) 0.0366(4) Uani 1 1 d . . . . .
Si17 Si 0.32667(10) 0.56741(7) 0.13288(7) 0.0350(4) Uani 1 1 d . . . . .
Si18 Si 0.15762(10) 0.51238(7) 0.31488(7) 0.0387(4) Uani 1 1 d . . . . .
Si19 Si 0.30285(9) 0.27511(7) 0.56875(7) 0.0370(4) Uani 1 1 d . . . . .
Si20 Si 0.60370(8) 0.16375(7) 0.46402(6) 0.0284(4) Uani 1 1 d . . . . .
N1 N 0.3850(2) 0.15432(18) 0.06396(16) 0.0251(10) Uani 1 1 d . . . . .
N2 N 0.1488(2) 0.3118(2) -0.03047(17) 0.0302(11) Uani 1 1 d . . . . .
N3 N -0.1098(2) 0.22865(19) 0.12588(16) 0.0258(10) Uani 1 1 d . . . . .
N4 N -0.0170(2) 0.01958(18) 0.29339(17) 0.0265(10) Uani 1 1 d . . . . .
N5 N 0.3114(2) -0.02978(18) 0.27612(16) 0.0245(10) Uani 1 1 d . . . . .
N6 N 0.6279(3) 0.38796(19) 0.28327(17) 0.0286(11) Uani 1 1 d . . . . .
N7 N 0.3839(2) 0.54101(18) 0.17351(17) 0.0253(10) Uani 1 1 d . . . . .
N8 N 0.1439(2) 0.45007(19) 0.34028(17) 0.0299(11) Uani 1 1 d . . . . .
N9 N 0.2293(2) 0.24315(18) 0.51269(16) 0.0256(10) Uani 1 1 d . . . . .
N10 N 0.5394(2) 0.18483(18) 0.47633(15) 0.0217(10) Uani 1 1 d . . . . .
O1 O 0.4014(2) 0.17670(15) 0.16916(14) 0.0306(9) Uani 1 1 d . . . . .
O2 O 0.3792(2) 0.24684(15) 0.10505(14) 0.0274(9) Uani 1 1 d . . . . .
O3 O 0.26247(19) 0.32081(15) 0.05420(13) 0.0251(8) Uani 1 1 d . . . . .
O4 O 0.14844(18) 0.33461(15) 0.06657(13) 0.0251(8) Uani 1 1 d . . . . .
O5 O 0.02714(19) 0.29499(16) 0.14733(14) 0.0290(9) Uani 1 1 d . . . . .
O6 O -0.00798(19) 0.23077(15) 0.21929(13) 0.0261(8) Uani 1 1 d . . . . .
O7 O 0.04238(19) 0.13087(15) 0.29828(14) 0.0280(9) Uani 1 1 d . . . . .
O8 O 0.12601(19) 0.07550(16) 0.32613(15) 0.0309(9) Uani 1 1 d . . . . .
O9 O 0.27837(19) 0.04439(15) 0.31907(14) 0.0271(9) Uani 1 1 d . . . . .
O10 O 0.3727(2) 0.08051(15) 0.26652(14) 0.0292(9) Uani 1 1 d . . . . .
O11 O 0.5229(2) 0.28845(15) 0.27498(14) 0.0328(9) Uani 1 1 d . . . . .
O12 O 0.4951(2) 0.36028(15) 0.21200(14) 0.0304(9) Uani 1 1 d . . . . .
O13 O 0.38143(19) 0.43599(14) 0.15843(14) 0.0246(8) Uani 1 1 d . . . . .
O14 O 0.26839(18) 0.45116(15) 0.16879(14) 0.0263(8) Uani 1 1 d . . . . .
O15 O 0.1528(2) 0.40585(15) 0.25364(14) 0.0302(9) Uani 1 1 d . . . . .
O16 O 0.1171(2) 0.34098(15) 0.32625(13) 0.0287(9) Uani 1 1 d . . . . .
O17 O 0.1591(2) 0.24051(16) 0.40879(14) 0.0301(9) Uani 1 1 d . . . . .
O18 O 0.24416(19) 0.18768(16) 0.43229(14) 0.0316(9) Uani 1 1 d . . . . .
O19 O 0.39735(19) 0.15979(15) 0.42283(14) 0.0274(9) Uani 1 1 d . . . . .
O20 O 0.49583(19) 0.19254(15) 0.37332(13) 0.0268(8) Uani 1 1 d . . . . .
C10 C 0.2621(3) 0.1458(3) 0.0993(3) 0.0434(16) Uani 1 1 d . . . . .
H10A H 0.2488 0.1606 0.1264 0.065 Uiso 1 1 calc GR . . . .
H10B H 0.2505 0.1066 0.1013 0.065 Uiso 1 1 calc GR . . . .
H10C H 0.2354 0.1510 0.0648 0.065 Uiso 1 1 calc GR . . . .
C11 C 0.4498(3) 0.1896(2) 0.0526(2) 0.0274(13) Uani 1 1 d . . . . .
C12 C 0.4448(3) 0.2216(2) 0.0114(2) 0.0325(14) Uani 1 1 d . . . . .
C13 C 0.5071(4) 0.2528(3) -0.0008(3) 0.0470(17) Uani 1 1 d . . . . .
H13 H 0.5045 0.2745 -0.0289 0.056 Uiso 1 1 calc R . . . .
C14 C 0.5727(4) 0.2523(3) 0.0277(3) 0.0507(19) Uani 1 1 d . . . . .
H14 H 0.6148 0.2734 0.0191 0.061 Uiso 1 1 calc R . . . .
C15 C 0.5764(3) 0.2212(3) 0.0680(3) 0.0483(18) Uani 1 1 d . . . . .
H15 H 0.6216 0.2212 0.0872 0.058 Uiso 1 1 calc R . . . .
C16 C 0.5163(3) 0.1895(2) 0.0823(2) 0.0342(14) Uani 1 1 d . . . . .
C17 C 0.3396(4) 0.0388(3) 0.0876(3) 0.0496(18) Uani 1 1 d . . . . .
H17A H 0.3161 0.0008 0.0711 0.074 Uiso 1 1 calc R . . . .
H17B H 0.3883 0.0456 0.1095 0.074 Uiso 1 1 calc R . . . .
H17C H 0.3125 0.0453 0.1092 0.074 Uiso 1 1 calc R . . . .
C18 C 0.3939(4) 0.0733(3) -0.0057(3) 0.055(2) Uani 1 1 d . . . . .
H18A H 0.3913 0.0951 -0.0351 0.082 Uiso 1 1 calc GR . . . .
H18B H 0.3731 0.0344 -0.0191 0.082 Uiso 1 1 calc GR . . . .
H18C H 0.4440 0.0837 0.0153 0.082 Uiso 1 1 calc GR . . . .
C19 C 0.2499(4) 0.0693(3) -0.0068(3) 0.0536(19) Uani 1 1 d . . . . .
H19A H 0.2488 0.0985 -0.0288 0.080 Uiso 1 1 calc GR . . . .
H19B H 0.2188 0.0658 0.0152 0.080 Uiso 1 1 calc GR . . . .
H19C H 0.2329 0.0347 -0.0290 0.080 Uiso 1 1 calc GR . . . .
C20 C 0.1348(4) 0.2270(2) 0.0445(3) 0.0408(15) Uani 1 1 d . . . . .
H20A H 0.1474 0.2242 0.0821 0.061 Uiso 1 1 calc GR . . . .
H20B H 0.1529 0.2050 0.0275 0.061 Uiso 1 1 calc GR . . . .
H20C H 0.0826 0.2134 0.0297 0.061 Uiso 1 1 calc GR . . . .
C21 C 0.1893(3) 0.3105(3) -0.0667(2) 0.0295(13) Uani 1 1 d . . . . .
C22 C 0.1702(3) 0.2619(3) -0.0983(2) 0.0383(15) Uani 1 1 d . . . . .
C23 C 0.2054(3) 0.2636(3) -0.1357(2) 0.0413(16) Uani 1 1 d . . . . .
H23 H 0.1931 0.2312 -0.1577 0.050 Uiso 1 1 calc R . . . .
C24 C 0.2577(4) 0.3115(3) -0.1411(2) 0.0411(16) Uani 1 1 d . . . . .
H24 H 0.2797 0.3123 -0.1676 0.049 Uiso 1 1 calc R . . . .
C25 C 0.2775(4) 0.3578(3) -0.1084(2) 0.0410(16) Uani 1 1 d . . . . .
H25 H 0.3146 0.3903 -0.1118 0.049 Uiso 1 1 calc R . . . .
C26 C 0.2450(3) 0.3589(3) -0.0700(2) 0.0317(14) Uani 1 1 d . . . . .
C27 C 0.0777(4) 0.3903(3) -0.0260(3) 0.065(2) Uani 1 1 d . . . . .
H27A H 0.0717 0.3855 0.0088 0.097 Uiso 1 1 calc GR . . . .
H27B H 0.0401 0.4008 -0.0479 0.097 Uiso 1 1 calc GR . . . .
H27C H 0.1247 0.4189 -0.0229 0.097 Uiso 1 1 calc GR . . . .
C28 C -0.0071(4) 0.2685(4) -0.0455(3) 0.071(3) Uani 1 1 d . . . . .
H28A H 0.0038 0.2631 -0.0083 0.106 Uiso 1 1 calc GR . . . .
H28B H -0.0172 0.2346 -0.0665 0.106 Uiso 1 1 calc GR . . . .
H28C H -0.0491 0.2781 -0.0558 0.106 Uiso 1 1 calc GR . . . .
C29 C 0.0551(5) 0.3282(5) -0.1279(3) 0.097(4) Uani 1 1 d . . . . .
H29A H 0.0967 0.3569 -0.1339 0.146 Uiso 1 1 calc GR . . . .
H29B H 0.0126 0.3366 -0.1424 0.146 Uiso 1 1 calc GR . . . .
H29C H 0.0474 0.2929 -0.1450 0.146 Uiso 1 1 calc GR . . . .
C30 C -0.0023(3) 0.1809(3) 0.1284(2) 0.0371(15) Uani 1 1 d . . . . .
H30A H 0.0461 0.1845 0.1482 0.056 Uiso 1 1 calc GR . . . .
H30B H -0.0049 0.1854 0.0918 0.056 Uiso 1 1 calc GR . . . .
H30C H -0.0368 0.1447 0.1306 0.056 Uiso 1 1 calc GR . . . .
C31 C -0.1677(3) 0.1755(2) 0.1195(2) 0.0272(12) Uani 1 1 d . . . . .
C32 C -0.1933(3) 0.1404(3) 0.0723(2) 0.0345(14) Uani 1 1 d . . . . .
C33 C -0.2519(3) 0.0916(3) 0.0656(2) 0.0417(16) Uani 1 1 d . . . . .
H33 H -0.2698 0.0683 0.0337 0.050 Uiso 1 1 calc R . . . .
C34 C -0.2845(3) 0.0758(3) 0.1029(3) 0.0435(16) Uani 1 1 d . . . . .
H34 H -0.3251 0.0423 0.0969 0.052 Uiso 1 1 calc R . . . .
C35 C -0.2584(3) 0.1089(3) 0.1498(3) 0.0431(16) Uani 1 1 d . . . . .
H35 H -0.2806 0.0972 0.1763 0.052 Uiso 1 1 calc R . . . .
C36 C -0.2003(3) 0.1590(2) 0.1594(2) 0.0305(13) Uani 1 1 d . . . . .
C37 C -0.2291(3) 0.2625(3) 0.0807(3) 0.055(2) Uani 1 1 d . . . . .
H37A H -0.2494 0.2471 0.1085 0.083 Uiso 1 1 calc GR . . . .
H37B H -0.2490 0.2347 0.0503 0.083 Uiso 1 1 calc GR . . . .
H37C H -0.2411 0.2940 0.0706 0.083 Uiso 1 1 calc GR . . . .
C38 C -0.0951(4) 0.3412(3) 0.1585(3) 0.0564(19) Uani 1 1 d . . . . .
H38A H -0.0449 0.3486 0.1770 0.085 Uiso 1 1 calc GR . . . .
H38B H -0.1233 0.3306 0.1829 0.085 Uiso 1 1 calc GR . . . .
H38C H -0.0988 0.3741 0.1439 0.085 Uiso 1 1 calc GR . . . .
C39 C -0.0927(4) 0.3120(3) 0.0498(3) 0.056(2) Uani 1 1 d . . . . .
H39A H -0.0405 0.3299 0.0634 0.084 Uiso 1 1 calc GR . . . .
H39B H -0.1123 0.3385 0.0346 0.084 Uiso 1 1 calc GR . . . .
H39C H -0.1062 0.2817 0.0229 0.084 Uiso 1 1 calc GR . . . .
C40 C 0.0632(4) 0.0741(3) 0.2181(2) 0.0469(17) Uani 1 1 d . . . . .
H40A H 0.1055 0.1059 0.2172 0.070 Uiso 1 1 calc GR . . . .
H40B H 0.0206 0.0753 0.1924 0.070 Uiso 1 1 calc GR . . . .
H40C H 0.0690 0.0405 0.2098 0.070 Uiso 1 1 calc GR . . . .
C41 C -0.0861(3) 0.0223(2) 0.2874(2) 0.0289(13) Uani 1 1 d . . . . .
C42 C -0.1404(3) 0.0040(2) 0.2390(2) 0.0366(14) Uani 1 1 d . . . . .
C43 C -0.2075(3) 0.0024(3) 0.2365(3) 0.0501(18) Uani 1 1 d . . . . .
H43 H -0.2449 -0.0110 0.2043 0.060 Uiso 1 1 calc R . . . .
C44 C -0.2217(4) 0.0193(3) 0.2779(3) 0.058(2) Uani 1 1 d . . . . .
H44 H -0.2685 0.0172 0.2747 0.069 Uiso 1 1 calc R . . . .
C45 C -0.1676(4) 0.0397(3) 0.3255(3) 0.0488(18) Uani 1 1 d . . . . .
H45 H -0.1775 0.0522 0.3545 0.059 Uiso 1 1 calc R . . . .
C46 C -0.0985(3) 0.0419(2) 0.3309(2) 0.0351(14) Uani 1 1 d . . . . .
C47 C 0.0289(4) -0.0651(3) 0.2623(3) 0.058(2) Uani 1 1 d . . . . .
H47A H 0.0344 -0.0992 0.2715 0.087 Uiso 1 1 calc R . . . .
H47B H -0.0044 -0.0713 0.2269 0.087 Uiso 1 1 calc R . . . .
H47C H 0.0755 -0.0370 0.2635 0.087 Uiso 1 1 calc R . . . .
C48 C -0.0960(4) -0.0944(3) 0.3069(3) 0.057(2) Uani 1 1 d . . . . .
H48A H -0.1180 -0.0799 0.3278 0.086 Uiso 1 1 calc GR . . . .
H48B H -0.0900 -0.1270 0.3210 0.086 Uiso 1 1 calc GR . . . .
H48C H -0.1268 -0.1043 0.2705 0.086 Uiso 1 1 calc GR . . . .
C49 C 0.0550(4) -0.0350(3) 0.3764(2) 0.0472(17) Uani 1 1 d . . . . .
H49A H 0.0364 -0.0243 0.4025 0.071 Uiso 1 1 calc GR . . . .
H49B H 0.1022 -0.0070 0.3790 0.071 Uiso 1 1 calc GR . . . .
H49C H 0.0590 -0.0701 0.3829 0.071 Uiso 1 1 calc GR . . . .
C50 C 0.2282(3) 0.0264(3) 0.2070(2) 0.0387(15) Uani 1 1 d . . . . .
H50A H 0.2241 0.0619 0.2042 0.058 Uiso 1 1 calc GR . . . .
H50B H 0.1825 -0.0016 0.2078 0.058 Uiso 1 1 calc GR . . . .
H50C H 0.2404 0.0166 0.1768 0.058 Uiso 1 1 calc GR . . . .
C51 C 0.3274(3) -0.0532(2) 0.2347(2) 0.0286(13) Uani 1 1 d . . . . .
C52 C 0.2723(4) -0.0934(3) 0.1959(2) 0.0393(15) Uani 1 1 d . . . . .
C53 C 0.2898(4) -0.1162(3) 0.1575(3) 0.057(2) Uani 1 1 d . . . . .
H53 H 0.2530 -0.1436 0.1311 0.068 Uiso 1 1 calc R . . . .
C54 C 0.3601(5) -0.0995(4) 0.1575(3) 0.069(2) Uani 1 1 d . . . . .
H54 H 0.3710 -0.1151 0.1308 0.082 Uiso 1 1 calc R . . . .
C55 C 0.4133(4) -0.0612(3) 0.1952(3) 0.053(2) Uani 1 1 d . . . . .
H55 H 0.4613 -0.0506 0.1949 0.063 Uiso 1 1 calc R . . . .
C56 C 0.3991(3) -0.0367(3) 0.2347(2) 0.0350(14) Uani 1 1 d . . . . .
C57 C 0.3694(4) -0.0198(3) 0.3919(2) 0.0472(18) Uani 1 1 d . . . . .
H57A H 0.3591 0.0128 0.3958 0.071 Uiso 1 1 calc GR . . . .
H57B H 0.4181 -0.0088 0.3898 0.071 Uiso 1 1 calc GR . . . .
H57C H 0.3650 -0.0399 0.4222 0.071 Uiso 1 1 calc GR . . . .
C58 C 0.2142(4) -0.0870(3) 0.3394(3) 0.0495(18) Uani 1 1 d . . . . .
H58A H 0.2003 -0.0557 0.3393 0.074 Uiso 1 1 calc GR . . . .
H58B H 0.2147 -0.1024 0.3726 0.074 Uiso 1 1 calc GR . . . .
H58C H 0.1797 -0.1150 0.3104 0.074 Uiso 1 1 calc GR . . . .
C59 C 0.3275(4) -0.1248(3) 0.3261(3) 0.0452(17) Uani 1 1 d . . . . .
H59A H 0.3786 -0.1126 0.3299 0.068 Uiso 1 1 calc GR . . . .
H59B H 0.2994 -0.1463 0.2918 0.068 Uiso 1 1 calc GR . . . .
H59C H 0.3165 -0.1475 0.3537 0.068 Uiso 1 1 calc GR . . . .
C60 C 0.4996(4) 0.3741(3) 0.3182(2) 0.0436(16) Uani 1 1 d . . . . .
H60A H 0.4496 0.3489 0.3117 0.065 Uiso 1 1 calc GR . . . .
H60B H 0.5019 0.4113 0.3139 0.065 Uiso 1 1 calc GR . . . .
H60C H 0.5275 0.3731 0.3539 0.065 Uiso 1 1 calc GR . . . .
C61 C 0.6559(3) 0.4340(2) 0.2555(2) 0.0277(12) Uani 1 1 d . . . . .
C62 C 0.6675(3) 0.4255(3) 0.2074(2) 0.0364(15) Uani 1 1 d . . . . .
C63 C 0.6994(4) 0.4701(3) 0.1841(3) 0.0479(17) Uani 1 1 d . . . . .
H63 H 0.7078 0.4643 0.1520 0.057 Uiso 1 1 calc R . . . .
C64 C 0.7193(4) 0.5222(3) 0.2056(3) 0.0542(19) Uani 1 1 d . . . . .
H64 H 0.7421 0.5524 0.1892 0.065 Uiso 1 1 calc R . . . .
C65 C 0.7059(4) 0.5308(3) 0.2521(2) 0.0447(16) Uani 1 1 d . . . . .
H65 H 0.7182 0.5671 0.2666 0.054 Uiso 1 1 calc R . . . .
C66 C 0.6749(3) 0.4875(2) 0.2775(2) 0.0302(13) Uani 1 1 d . . . . .
C67 C 0.6930(4) 0.3035(3) 0.3062(3) 0.058(2) Uani 1 1 d . . . . .
H67A H 0.6450 0.2744 0.2971 0.087 Uiso 1 1 calc GR . . . .
H67B H 0.7257 0.2936 0.3342 0.087 Uiso 1 1 calc GR . . . .
H67C H 0.7098 0.3083 0.2753 0.087 Uiso 1 1 calc GR . . . .
C68 C 0.7800(4) 0.4244(4) 0.3428(3) 0.071(2) Uani 1 1 d . . . . .
H68A H 0.7806 0.4574 0.3598 0.106 Uiso 1 1 calc GR . . . .
H68B H 0.7913 0.4324 0.3099 0.106 Uiso 1 1 calc GR . . . .
H68C H 0.8156 0.4129 0.3660 0.106 Uiso 1 1 calc GR . . . .
C69 C 0.6670(4) 0.3596(3) 0.3913(2) 0.0418(16) Uani 1 1 d . . . . .
H69A H 0.6630 0.3928 0.4035 0.063 Uiso 1 1 calc GR . . . .
H69B H 0.7047 0.3529 0.4178 0.063 Uiso 1 1 calc GR . . . .
H69C H 0.6214 0.3284 0.3855 0.063 Uiso 1 1 calc GR . . . .
C70 C 0.3893(3) 0.4715(2) 0.2598(2) 0.0323(13) Uani 1 1 d . . . . .
H70A H 0.3739 0.4332 0.2666 0.048 Uiso 1 1 calc GR . . . .
H70B H 0.3701 0.4908 0.2788 0.048 Uiso 1 1 calc GR . . . .
H70C H 0.4417 0.4888 0.2716 0.048 Uiso 1 1 calc GR . . . .
C71 C 0.4597(3) 0.5757(2) 0.1961(2) 0.0290(13) Uani 1 1 d . . . . .
C72 C 0.5086(3) 0.5752(2) 0.1698(2) 0.0317(13) Uani 1 1 d . . . . .
C73 C 0.5808(3) 0.6098(3) 0.1928(3) 0.0431(16) Uani 1 1 d . . . . .
H73 H 0.6150 0.6099 0.1762 0.052 Uiso 1 1 calc R . . . .
C74 C 0.6030(3) 0.6431(3) 0.2379(3) 0.0474(17) Uani 1 1 d . . . . .
H74 H 0.6521 0.6666 0.2520 0.057 Uiso 1 1 calc R . . . .
C75 C 0.5558(3) 0.6435(3) 0.2634(3) 0.0441(17) Uani 1 1 d . . . . .
H75 H 0.5723 0.6670 0.2951 0.053 Uiso 1 1 calc R . . . .
C76 C 0.4832(3) 0.6095(2) 0.2434(2) 0.0342(14) Uani 1 1 d . . . . .
C77 C 0.3801(4) 0.6373(3) 0.1215(3) 0.057(2) Uani 1 1 d . . . . .
H77A H 0.3482 0.6524 0.0986 0.085 Uiso 1 1 calc R . . . .
H77B H 0.4053 0.6608 0.1550 0.085 Uiso 1 1 calc R . . . .
H77C H 0.4150 0.6357 0.1048 0.085 Uiso 1 1 calc R . . . .
C78 C 0.2819(4) 0.5245(3) 0.0679(3) 0.058(2) Uani 1 1 d . . . . .
H78A H 0.3182 0.5247 0.0519 0.087 Uiso 1 1 calc GR . . . .
H78B H 0.2498 0.5395 0.0451 0.087 Uiso 1 1 calc GR . . . .
H78C H 0.2542 0.4869 0.0727 0.087 Uiso 1 1 calc GR . . . .
C79 C 0.2581(4) 0.5714(3) 0.1620(3) 0.0535(19) Uani 1 1 d . . . . .
H79A H 0.2820 0.5952 0.1954 0.080 Uiso 1 1 calc GR . . . .
H79B H 0.2290 0.5347 0.1679 0.080 Uiso 1 1 calc GR . . . .
H79C H 0.2272 0.5865 0.1379 0.080 Uiso 1 1 calc GR . . . .
C80 C 0.2630(3) 0.4127(3) 0.3447(2) 0.0449(17) Uani 1 1 d . . . . .
H80A H 0.2735 0.3863 0.3263 0.067 Uiso 1 1 calc GR . . . .
H80B H 0.2729 0.4076 0.3819 0.067 Uiso 1 1 calc GR . . . .
H80C H 0.2932 0.4500 0.3410 0.067 Uiso 1 1 calc GR . . . .
C81 C 0.1108(3) 0.4393(2) 0.3821(2) 0.0339(14) Uani 1 1 d . . . . .
C82 C 0.0353(3) 0.4139(3) 0.3689(3) 0.0412(16) Uani 1 1 d . . . . .
C83 C 0.0055(4) 0.4076(3) 0.4098(3) 0.054(2) Uani 1 1 d . . . . .
H83 H -0.0450 0.3905 0.4018 0.065 Uiso 1 1 calc R . . . .
C84 C 0.0458(5) 0.4251(3) 0.4610(3) 0.059(2) Uani 1 1 d . . . . .
H84 H 0.0235 0.4213 0.4877 0.071 Uiso 1 1 calc R . . . .
C85 C 0.1189(4) 0.4481(3) 0.4731(3) 0.0504(19) Uani 1 1 d . . . . .
H85 H 0.1471 0.4592 0.5087 0.060 Uiso 1 1 calc R . . . .
C86 C 0.1531(4) 0.4556(2) 0.4344(2) 0.0378(15) Uani 1 1 d . . . . .
C87 C 0.2519(4) 0.5458(3) 0.3135(3) 0.0533(19) Uani 1 1 d . . . . .
H87A H 0.2847 0.5513 0.3490 0.080 Uiso 1 1 calc GR . . . .
H87B H 0.2593 0.5812 0.3001 0.080 Uiso 1 1 calc GR . . . .
H87C H 0.2612 0.5223 0.2907 0.080 Uiso 1 1 calc GR . . . .
C88 C 0.1407(5) 0.5582(3) 0.3576(3) 0.060(2) Uani 1 1 d . . . . .
H88A H 0.1751 0.5656 0.3927 0.089 Uiso 1 1 calc GR . . . .
H88B H 0.0920 0.5403 0.3599 0.089 Uiso 1 1 calc GR . . . .
H88C H 0.1461 0.5927 0.3427 0.089 Uiso 1 1 calc GR . . . .
C89 C 0.0991(4) 0.5059(3) 0.2467(3) 0.061(2) Uani 1 1 d . . . . .
H89A H 0.0490 0.4855 0.2449 0.091 Uiso 1 1 calc GR . . . .
H89B H 0.1122 0.4862 0.2229 0.091 Uiso 1 1 calc GR . . . .
H89C H 0.1054 0.5424 0.2363 0.091 Uiso 1 1 calc GR . . . .
C90 C 0.3102(3) 0.3034(3) 0.4430(3) 0.0439(16) Uani 1 1 d . . . . .
H90A H 0.3121 0.3018 0.4070 0.066 Uiso 1 1 calc GR . . . .
H90B H 0.3549 0.3038 0.4671 0.066 Uiso 1 1 calc GR . . . .
H90C H 0.3037 0.3366 0.4516 0.066 Uiso 1 1 calc GR . . . .
C91 C 0.1623(3) 0.2095(2) 0.5213(2) 0.0279(13) Uani 1 1 d . . . . .
C92 C 0.1488(3) 0.1555(2) 0.5327(2) 0.0323(14) Uani 1 1 d . . . . .
C93 C 0.0865(3) 0.1271(3) 0.5454(2) 0.0401(15) Uani 1 1 d . . . . .
H93 H 0.0768 0.0907 0.5537 0.048 Uiso 1 1 calc R . . . .
C94 C 0.0384(4) 0.1504(3) 0.5460(3) 0.0457(17) Uani 1 1 d . . . . .
H94 H -0.0036 0.1302 0.5550 0.055 Uiso 1 1 calc R . . . .
C95 C 0.0510(3) 0.2024(3) 0.5338(2) 0.0409(16) Uani 1 1 d . . . . .
H95 H 0.0174 0.2180 0.5344 0.049 Uiso 1 1 calc R . . . .
C96 C 0.1118(3) 0.2328(2) 0.5204(2) 0.0297(13) Uani 1 1 d . . . . .
C97 C 0.3763(4) 0.2510(3) 0.5721(3) 0.055(2) Uani 1 1 d . . . . .
H97A H 0.3887 0.2559 0.5394 0.083 Uiso 1 1 calc GR . . . .
H97B H 0.3602 0.2122 0.5772 0.083 Uiso 1 1 calc GR . . . .
H97C H 0.4184 0.2723 0.6015 0.083 Uiso 1 1 calc GR . . . .
C98 C 0.2716(4) 0.2601(3) 0.6278(2) 0.0526(19) Uani 1 1 d . . . . .
H98A H 0.2456 0.2829 0.6315 0.079 Uiso 1 1 calc GR . . . .
H98B H 0.3130 0.2681 0.6590 0.079 Uiso 1 1 calc GR . . . .
H98C H 0.2399 0.2214 0.6238 0.079 Uiso 1 1 calc GR . . . .
C99 C 0.3402(4) 0.3512(3) 0.5696(3) 0.0484(18) Uani 1 1 d . . . . .
H99A H 0.3009 0.3637 0.5590 0.073 Uiso 1 1 calc GR . . . .
H99B H 0.3685 0.3612 0.5452 0.073 Uiso 1 1 calc GR . . . .
H99C H 0.3708 0.3684 0.6050 0.073 Uiso 1 1 calc GR . . . .
C100 C 0.4846(3) 0.2718(2) 0.4389(2) 0.0358(14) Uani 1 1 d . . . . .
H10D H 0.4480 0.2776 0.4106 0.054 Uiso 1 1 calc GR . . . .
H10E H 0.5321 0.2980 0.4396 0.054 Uiso 1 1 calc GR . . . .
H10F H 0.4765 0.2770 0.4724 0.054 Uiso 1 1 calc GR . . . .
C101 C 0.5364(3) 0.1897(2) 0.5299(2) 0.0276(13) Uani 1 1 d . . . . .
C102 C 0.4890(3) 0.1451(2) 0.5470(2) 0.0301(13) Uani 1 1 d . . . . .
C103 C 0.4889(4) 0.1509(3) 0.5988(2) 0.0436(17) Uani 1 1 d . . . . .
H103 H 0.4580 0.1212 0.6114 0.052 Uiso 1 1 calc R . . . .
C104 C 0.5323(4) 0.1983(3) 0.6320(3) 0.055(2) Uani 1 1 d . . . . .
H104 H 0.5304 0.2014 0.6668 0.066 Uiso 1 1 calc R . . . .
C105 C 0.5786(4) 0.2414(3) 0.6147(3) 0.0517(19) Uani 1 1 d . . . . .
H105 H 0.6096 0.2737 0.6381 0.062 Uiso 1 1 calc R . . . .
C106 C 0.5804(3) 0.2383(3) 0.5632(2) 0.0394(15) Uani 1 1 d . . . . .
C107 C 0.6551(4) 0.1489(3) 0.5262(3) 0.0533(19) Uani 1 1 d . . . . .
H10G H 0.6248 0.1151 0.5364 0.080 Uiso 1 1 calc GR . . . .
H10H H 0.6707 0.1792 0.5536 0.080 Uiso 1 1 calc GR . . . .
H10I H 0.6971 0.1445 0.5215 0.080 Uiso 1 1 calc GR . . . .
C108 C 0.6669(3) 0.2180(3) 0.4371(3) 0.0464(17) Uani 1 1 d . . . . .
H10J H 0.6403 0.2253 0.4035 0.070 Uiso 1 1 calc GR . . . .
H10K H 0.7030 0.2056 0.4318 0.070 Uiso 1 1 calc GR . . . .
H10L H 0.6905 0.2516 0.4617 0.070 Uiso 1 1 calc GR . . . .
C109 C 0.5611(4) 0.1002(3) 0.4180(2) 0.0435(16) Uani 1 1 d . . . . .
H10M H 0.5273 0.0717 0.4316 0.065 Uiso 1 1 calc GR . . . .
H10N H 0.5979 0.0880 0.4140 0.065 Uiso 1 1 calc GR . . . .
H10O H 0.5355 0.1071 0.3839 0.065 Uiso 1 1 calc GR . . . .
C111 C 0.6313(4) 0.2884(3) 0.5473(3) 0.0526(19) Uani 1 1 d . . . . .
H111 H 0.6220 0.2820 0.5087 0.063 Uiso 1 1 calc R . . . .
C112 C 0.7095(5) 0.2984(4) 0.5740(3) 0.090(3) Uani 1 1 d . . . . .
H11A H 0.7181 0.2659 0.5659 0.134 Uiso 1 1 calc GR . . . .
H11B H 0.7204 0.3057 0.6119 0.134 Uiso 1 1 calc GR . . . .
H11C H 0.7403 0.3299 0.5612 0.134 Uiso 1 1 calc GR . . . .
C113 C 0.6176(5) 0.3391(3) 0.5584(3) 0.082(3) Uani 1 1 d . . . . .
H11D H 0.5664 0.3312 0.5440 0.122 Uiso 1 1 calc GR . . . .
H11E H 0.6446 0.3694 0.5421 0.122 Uiso 1 1 calc GR . . . .
H11F H 0.6330 0.3495 0.5963 0.122 Uiso 1 1 calc GR . . . .
C114 C 0.4403(3) 0.0912(2) 0.5136(2) 0.0323(13) Uani 1 1 d . . . . .
H114 H 0.4441 0.0949 0.4774 0.039 Uiso 1 1 calc R . . . .
C115 C 0.3620(4) 0.0763(3) 0.5104(3) 0.0508(18) Uani 1 1 d . . . . .
H11G H 0.3496 0.1081 0.5025 0.076 Uiso 1 1 calc GR . . . .
H11H H 0.3550 0.0655 0.5440 0.076 Uiso 1 1 calc GR . . . .
H11I H 0.3312 0.0459 0.4827 0.076 Uiso 1 1 calc GR . . . .
C116 C 0.4631(4) 0.0453(3) 0.5338(3) 0.0484(17) Uani 1 1 d . . . . .
H11J H 0.5095 0.0513 0.5291 0.073 Uiso 1 1 calc GR . . . .
H11K H 0.4273 0.0102 0.5142 0.073 Uiso 1 1 calc GR . . . .
H11L H 0.4670 0.0446 0.5710 0.073 Uiso 1 1 calc GR . . . .
C121 C 0.3750(3) 0.2243(3) -0.0208(2) 0.0387(15) Uani 1 1 d . . . . .
H121 H 0.3372 0.2038 -0.0044 0.046 Uiso 1 1 calc R . . . .
C122 C 0.3797(4) 0.2828(3) -0.0218(3) 0.054(2) Uani 1 1 d . . . . .
H12A H 0.4026 0.3022 0.0138 0.081 Uiso 1 1 calc GR . . . .
H12B H 0.3314 0.2826 -0.0351 0.081 Uiso 1 1 calc GR . . . .
H12C H 0.4079 0.3014 -0.0445 0.081 Uiso 1 1 calc GR . . . .
C123 C 0.3522(4) 0.1968(3) -0.0768(3) 0.057(2) Uani 1 1 d . . . . .
H12D H 0.3498 0.1593 -0.0759 0.086 Uiso 1 1 calc GR . . . .
H12E H 0.3871 0.2174 -0.0943 0.086 Uiso 1 1 calc GR . . . .
H12F H 0.3050 0.1962 -0.0961 0.086 Uiso 1 1 calc GR . . . .
C161 C 0.5261(3) 0.1583(3) 0.1284(3) 0.0431(16) Uani 1 1 d . . . . .
H161 H 0.4780 0.1378 0.1329 0.052 Uiso 1 1 calc R . . . .
C162 C 0.5580(4) 0.1166(3) 0.1210(3) 0.065(2) Uani 1 1 d . . . . .
H16A H 0.5276 0.0916 0.0890 0.098 Uiso 1 1 calc GR . . . .
H16B H 0.5605 0.0958 0.1511 0.098 Uiso 1 1 calc GR . . . .
H16C H 0.6062 0.1360 0.1182 0.098 Uiso 1 1 calc GR . . . .
C163 C 0.5739(4) 0.1972(3) 0.1789(3) 0.0516(19) Uani 1 1 d . . . . .
H16D H 0.5557 0.2256 0.1825 0.077 Uiso 1 1 calc GR . . . .
H16E H 0.6230 0.2144 0.1772 0.077 Uiso 1 1 calc GR . . . .
H16F H 0.5734 0.1765 0.2091 0.077 Uiso 1 1 calc GR . . . .
C221 C 0.1160(4) 0.2071(3) -0.0924(3) 0.059(2) Uani 1 1 d . . . . .
H221 H 0.0921 0.2140 -0.0674 0.071 Uiso 1 1 calc R . . . .
C222 C 0.1547(5) 0.1698(3) -0.0684(4) 0.091(3) Uani 1 1 d . . . . .
H22A H 0.1956 0.1904 -0.0380 0.136 Uiso 1 1 calc GR . . . .
H22B H 0.1715 0.1573 -0.0945 0.136 Uiso 1 1 calc GR . . . .
H22C H 0.1215 0.1382 -0.0575 0.136 Uiso 1 1 calc GR . . . .
C223 C 0.0575(5) 0.1779(5) -0.1440(4) 0.131(5) Uani 1 1 d . . . . .
H22D H 0.0297 0.2002 -0.1569 0.197 Uiso 1 1 calc GR . . . .
H22E H 0.0257 0.1422 -0.1380 0.197 Uiso 1 1 calc GR . . . .
H22F H 0.0797 0.1728 -0.1700 0.197 Uiso 1 1 calc GR . . . .
C261 C 0.2712(4) 0.4118(3) -0.0353(2) 0.0380(15) Uani 1 1 d . . . . .
H261 H 0.2441 0.4048 -0.0093 0.046 Uiso 1 1 calc R . . . .
C262 C 0.2561(5) 0.4556(3) -0.0662(3) 0.067(2) Uani 1 1 d . . . . .
H26A H 0.2050 0.4422 -0.0855 0.100 Uiso 1 1 calc GR . . . .
H26B H 0.2840 0.4646 -0.0909 0.100 Uiso 1 1 calc GR . . . .
H26C H 0.2696 0.4883 -0.0422 0.100 Uiso 1 1 calc GR . . . .
C263 C 0.3503(4) 0.4301(3) -0.0049(3) 0.0489(18) Uani 1 1 d . . . . .
H26D H 0.3583 0.4003 0.0138 0.073 Uiso 1 1 calc GR . . . .
H26E H 0.3646 0.4621 0.0203 0.073 Uiso 1 1 calc GR . . . .
H26F H 0.3787 0.4397 -0.0292 0.073 Uiso 1 1 calc GR . . . .
C321 C -0.1591(4) 0.1552(3) 0.0286(2) 0.0443(17) Uani 1 1 d . . . . .
H321 H -0.1137 0.1884 0.0423 0.053 Uiso 1 1 calc R . . . .
C322 C -0.2085(4) 0.1693(3) -0.0180(2) 0.062(2) Uani 1 1 d . . . . .
H32A H -0.2261 0.1945 -0.0053 0.093 Uiso 1 1 calc GR . . . .
H32B H -0.2491 0.1357 -0.0363 0.093 Uiso 1 1 calc GR . . . .
H32C H -0.1818 0.1866 -0.0421 0.093 Uiso 1 1 calc GR . . . .
C323 C -0.1406(4) 0.1097(3) 0.0107(3) 0.065(2) Uani 1 1 d . . . . .
H32D H -0.1141 0.0977 0.0412 0.097 Uiso 1 1 calc GR . . . .
H32E H -0.1110 0.1231 -0.0125 0.097 Uiso 1 1 calc GR . . . .
H32F H -0.1848 0.0788 -0.0082 0.097 Uiso 1 1 calc GR . . . .
C361 C -0.1747(3) 0.1943(2) 0.2116(2) 0.0312(13) Uani 1 1 d . . . . .
H361 H -0.1317 0.2275 0.2119 0.037 Uiso 1 1 calc R . . . .
C362 C -0.1526(4) 0.1639(3) 0.2576(2) 0.0447(17) Uani 1 1 d . . . . .
H36A H -0.1200 0.1484 0.2510 0.067 Uiso 1 1 calc GR . . . .
H36B H -0.1953 0.1344 0.2614 0.067 Uiso 1 1 calc GR . . . .
H36C H -0.1284 0.1895 0.2898 0.067 Uiso 1 1 calc GR . . . .
C363 C -0.2320(3) 0.2134(3) 0.2189(3) 0.0516(19) Uani 1 1 d . . . . .
H36D H -0.2457 0.2331 0.1896 0.077 Uiso 1 1 calc GR . . . .
H36E H -0.2128 0.2378 0.2517 0.077 Uiso 1 1 calc GR . . . .
H36F H -0.2742 0.1816 0.2200 0.077 Uiso 1 1 calc GR . . . .
C421 C -0.1282(4) -0.0123(3) 0.1898(2) 0.0437(16) Uani 1 1 d . . . . .
H421 H -0.0795 -0.0132 0.1999 0.052 Uiso 1 1 calc R . . . .
C422 C -0.1288(4) 0.0306(3) 0.1524(3) 0.061(2) Uani 1 1 d . . . . .
H42A H -0.0978 0.0670 0.1713 0.092 Uiso 1 1 calc GR . . . .
H42B H -0.1778 0.0286 0.1378 0.092 Uiso 1 1 calc GR . . . .
H42C H -0.1113 0.0237 0.1240 0.092 Uiso 1 1 calc GR . . . .
C423 C -0.1827(5) -0.0699(3) 0.1627(3) 0.079(3) Uani 1 1 d . . . . .
H42D H -0.1819 -0.0968 0.1876 0.119 Uiso 1 1 calc GR . . . .
H42E H -0.1699 -0.0797 0.1328 0.119 Uiso 1 1 calc GR . . . .
H42F H -0.2308 -0.0697 0.1505 0.119 Uiso 1 1 calc GR . . . .
C461 C -0.0415(3) 0.0661(3) 0.3834(2) 0.0389(15) Uani 1 1 d . . . . .
H461 H 0.0049 0.0676 0.3797 0.047 Uiso 1 1 calc R . . . .
C462 C -0.0577(4) 0.0304(3) 0.4259(3) 0.0536(19) Uani 1 1 d . . . . .
H46A H -0.0636 -0.0068 0.4152 0.080 Uiso 1 1 calc GR . . . .
H46B H -0.1018 0.0295 0.4316 0.080 Uiso 1 1 calc GR . . . .
H46C H -0.0180 0.0454 0.4585 0.080 Uiso 1 1 calc GR . . . .
C463 C -0.0317(4) 0.1245(3) 0.3991(3) 0.0437(16) Uani 1 1 d . . . . .
H46D H -0.0258 0.1461 0.3700 0.066 Uiso 1 1 calc GR . . . .
H46E H 0.0108 0.1410 0.4297 0.066 Uiso 1 1 calc GR . . . .
H46F H -0.0740 0.1238 0.4079 0.066 Uiso 1 1 calc GR . . . .
C521 C 0.1937(3) -0.1130(3) 0.1932(2) 0.0427(16) Uani 1 1 d . . . . .
H521 H 0.1896 -0.0896 0.2203 0.051 Uiso 1 1 calc R . . . .
C522 C 0.1477(4) -0.1078(3) 0.1394(3) 0.062(2) Uani 1 1 d . . . . .
H52A H 0.1687 -0.0706 0.1306 0.094 Uiso 1 1 calc GR . . . .
H52B H 0.0991 -0.1153 0.1404 0.094 Uiso 1 1 calc GR . . . .
H52C H 0.1460 -0.1341 0.1129 0.094 Uiso 1 1 calc GR . . . .
C523 C 0.1638(4) -0.1731(3) 0.2043(3) 0.067(2) Uani 1 1 d . . . . .
H52D H 0.1924 -0.1768 0.2388 0.101 Uiso 1 1 calc GR . . . .
H52E H 0.1661 -0.1969 0.1775 0.101 Uiso 1 1 calc GR . . . .
H52F H 0.1140 -0.1838 0.2038 0.101 Uiso 1 1 calc GR . . . .
C561 C 0.4624(3) 0.0040(3) 0.2768(2) 0.0402(16) Uani 1 1 d . . . . .
H561 H 0.4431 0.0189 0.3006 0.048 Uiso 1 1 calc R . . . .
C562 C 0.5074(4) 0.0523(3) 0.2540(3) 0.057(2) Uani 1 1 d . . . . .
H56A H 0.4760 0.0670 0.2301 0.086 Uiso 1 1 calc GR . . . .
H56B H 0.5333 0.0400 0.2350 0.086 Uiso 1 1 calc GR . . . .
H56C H 0.5418 0.0809 0.2825 0.086 Uiso 1 1 calc GR . . . .
C563 C 0.5086(4) -0.0233(3) 0.3095(3) 0.056(2) Uani 1 1 d . . . . .
H56D H 0.4797 -0.0524 0.3259 0.084 Uiso 1 1 calc GR . . . .
H56E H 0.5483 0.0038 0.3368 0.084 Uiso 1 1 calc GR . . . .
H56F H 0.5275 -0.0391 0.2871 0.084 Uiso 1 1 calc GR . . . .
C621 C 0.6455(4) 0.3681(3) 0.1803(2) 0.0452(17) Uani 1 1 d . . . . .
H621 H 0.6220 0.3407 0.2017 0.054 Uiso 1 1 calc R . . . .
C622 C 0.5913(4) 0.3600(3) 0.1259(3) 0.058(2) Uani 1 1 d . . . . .
H62A H 0.5538 0.3720 0.1288 0.087 Uiso 1 1 calc GR . . . .
H62B H 0.5697 0.3212 0.1119 0.087 Uiso 1 1 calc GR . . . .
H62C H 0.6157 0.3817 0.1024 0.087 Uiso 1 1 calc GR . . . .
C623 C 0.7099(5) 0.3582(3) 0.1756(3) 0.069(2) Uani 1 1 d . . . . .
H62D H 0.7441 0.3635 0.2104 0.103 Uiso 1 1 calc GR . . . .
H62E H 0.7329 0.3840 0.1538 0.103 Uiso 1 1 calc GR . . . .
H62F H 0.6943 0.3207 0.1594 0.103 Uiso 1 1 calc GR . . . .
C661 C 0.6582(3) 0.5000(2) 0.3261(2) 0.0364(15) Uani 1 1 d . . . . .
H661 H 0.6435 0.4654 0.3426 0.044 Uiso 1 1 calc R . . . .
C662 C 0.7232(5) 0.5427(3) 0.3662(3) 0.074(3) Uani 1 1 d . . . . .
H66A H 0.7624 0.5299 0.3755 0.111 Uiso 1 1 calc GR . . . .
H66B H 0.7106 0.5483 0.3977 0.111 Uiso 1 1 calc GR . . . .
H66C H 0.7383 0.5773 0.3513 0.111 Uiso 1 1 calc GR . . . .
C663 C 0.5954(4) 0.5180(3) 0.3121(3) 0.058(2) Uani 1 1 d . . . . .
H66D H 0.5560 0.4920 0.2837 0.087 Uiso 1 1 calc GR . . . .
H66E H 0.6106 0.5545 0.3007 0.087 Uiso 1 1 calc GR . . . .
H66F H 0.5795 0.5190 0.3428 0.087 Uiso 1 1 calc GR . . . .
C721 C 0.4875(3) 0.5414(3) 0.1185(2) 0.0369(15) Uani 1 1 d . . . . .
H721 H 0.4356 0.5171 0.1097 0.044 Uiso 1 1 calc R . . . .
C722 C 0.4971(4) 0.5762(3) 0.0737(3) 0.0549(19) Uani 1 1 d . . . . .
H72A H 0.4669 0.5973 0.0693 0.082 Uiso 1 1 calc GR . . . .
H72B H 0.4832 0.5523 0.0413 0.082 Uiso 1 1 calc GR . . . .
H72C H 0.5473 0.6014 0.0819 0.082 Uiso 1 1 calc GR . . . .
C723 C 0.5298(4) 0.5044(3) 0.1221(3) 0.0499(18) Uani 1 1 d . . . . .
H72D H 0.5229 0.4815 0.1503 0.075 Uiso 1 1 calc GR . . . .
H72E H 0.5807 0.5272 0.1294 0.075 Uiso 1 1 calc GR . . . .
H72F H 0.5124 0.4810 0.0888 0.075 Uiso 1 1 calc GR . . . .
C761 C 0.4325(3) 0.6115(2) 0.2736(2) 0.0378(15) Uani 1 1 d . . . . .
H761 H 0.3852 0.5806 0.2577 0.045 Uiso 1 1 calc R . . . .
C762 C 0.4204(4) 0.6651(3) 0.2697(3) 0.062(2) Uani 1 1 d . . . . .
H76A H 0.4025 0.6696 0.2328 0.093 Uiso 1 1 calc GR . . . .
H76B H 0.4658 0.6960 0.2865 0.093 Uiso 1 1 calc GR . . . .
H76C H 0.3854 0.6640 0.2875 0.093 Uiso 1 1 calc GR . . . .
C763 C 0.4610(4) 0.6037(3) 0.3311(3) 0.055(2) Uani 1 1 d . . . . .
H76D H 0.4738 0.5718 0.3329 0.082 Uiso 1 1 calc GR . . . .
H76E H 0.4240 0.5980 0.3481 0.082 Uiso 1 1 calc GR . . . .
H76F H 0.5034 0.6364 0.3489 0.082 Uiso 1 1 calc GR . . . .
C821 C -0.0138(3) 0.3924(3) 0.3137(3) 0.0456(17) Uani 1 1 d . . . . .
H821 H 0.0170 0.3958 0.2906 0.055 Uiso 1 1 calc R . . . .
C822 C -0.0582(5) 0.4258(4) 0.2939(3) 0.078(3) Uani 1 1 d . . . . .
H82A H -0.0267 0.4647 0.2986 0.116 Uiso 1 1 calc GR . . . .
H82B H -0.0923 0.4205 0.3136 0.116 Uiso 1 1 calc GR . . . .
H82C H -0.0844 0.4139 0.2567 0.116 Uiso 1 1 calc GR . . . .
C823 C -0.0612(4) 0.3315(3) 0.3097(3) 0.069(2) Uani 1 1 d . . . . .
H82D H -0.0312 0.3113 0.3246 0.104 Uiso 1 1 calc GR . . . .
H82E H -0.0872 0.3170 0.2729 0.104 Uiso 1 1 calc GR . . . .
H82F H -0.0955 0.3272 0.3290 0.104 Uiso 1 1 calc GR . . . .
C861 C 0.2333(4) 0.4779(3) 0.4510(2) 0.0476(18) Uani 1 1 d . . . . .
H861 H 0.2489 0.4865 0.4191 0.057 Uiso 1 1 calc R . . . .
C862 C 0.2694(5) 0.5307(3) 0.4902(3) 0.068(2) Uani 1 1 d . . . . .
H86A H 0.2520 0.5584 0.4752 0.102 Uiso 1 1 calc GR . . . .
H86B H 0.3214 0.5445 0.4974 0.102 Uiso 1 1 calc GR . . . .
H86C H 0.2576 0.5225 0.5229 0.102 Uiso 1 1 calc GR . . . .
C863 C 0.2600(4) 0.4347(3) 0.4758(3) 0.057(2) Uani 1 1 d . . . . .
H86D H 0.2370 0.4008 0.4516 0.085 Uiso 1 1 calc GR . . . .
H86E H 0.2481 0.4276 0.5086 0.085 Uiso 1 1 calc GR . . . .
H86F H 0.3120 0.4482 0.4831 0.085 Uiso 1 1 calc GR . . . .
C921 C 0.1979(3) 0.1270(3) 0.5305(2) 0.0380(15) Uani 1 1 d . . . . .
H921 H 0.2385 0.1531 0.5196 0.046 Uiso 1 1 calc R . . . .
C922 C 0.1598(4) 0.0769(3) 0.4900(3) 0.0468(17) Uani 1 1 d . . . . .
H92A H 0.1371 0.0869 0.4566 0.070 Uiso 1 1 calc GR . . . .
H92B H 0.1232 0.0489 0.5018 0.070 Uiso 1 1 calc GR . . . .
H92C H 0.1945 0.0625 0.4855 0.070 Uiso 1 1 calc GR . . . .
C923 C 0.2297(4) 0.1106(3) 0.5845(3) 0.0524(18) Uani 1 1 d . . . . .
H92D H 0.2583 0.1436 0.6097 0.079 Uiso 1 1 calc GR . . . .
H92E H 0.2602 0.0915 0.5811 0.079 Uiso 1 1 calc GR . . . .
H92F H 0.1908 0.0864 0.5969 0.079 Uiso 1 1 calc GR . . . .
C961 C 0.1224(3) 0.2901(3) 0.5069(2) 0.0353(14) Uani 1 1 d . . . . .
H961 H 0.1665 0.3050 0.4957 0.042 Uiso 1 1 calc R . . . .
C962 C 0.1331(4) 0.3282(3) 0.5545(3) 0.0509(18) Uani 1 1 d . . . . .
H96A H 0.1766 0.3313 0.5821 0.076 Uiso 1 1 calc GR . . . .
H96B H 0.0918 0.3130 0.5676 0.076 Uiso 1 1 calc GR . . . .
H96C H 0.1378 0.3645 0.5442 0.076 Uiso 1 1 calc GR . . . .
C963 C 0.0593(3) 0.2903(3) 0.4617(3) 0.0461(17) Uani 1 1 d . . . . .
H96D H 0.0487 0.2628 0.4329 0.069 Uiso 1 1 calc GR . . . .
H96E H 0.0717 0.3265 0.4496 0.069 Uiso 1 1 calc GR . . . .
H96F H 0.0172 0.2817 0.4738 0.069 Uiso 1 1 calc GR . . . .
C131 C 0.0193(5) 0.5138(5) 0.9153(5) 0.083(5) Uiso 0.5 1 d D . P . .
C132 C 0.0670(7) 0.5453(5) 0.9619(4) 0.096(6) Uiso 0.5 1 d G . P . .
H132 H 0.0496 0.5529 0.9888 0.115 Uiso 0.5 1 calc R . P . .
C133 C 0.1402(7) 0.5658(5) 0.9690(4) 0.107(7) Uiso 0.5 1 d G . P . .
H133 H 0.1728 0.5873 1.0008 0.128 Uiso 0.5 1 calc R . P . .
C134 C 0.1656(5) 0.5546(5) 0.9297(5) 0.088(6) Uiso 0.5 1 d G . P . .
H134 H 0.2156 0.5686 0.9346 0.106 Uiso 0.5 1 calc R . P . .
C135 C 0.1179(7) 0.5231(5) 0.8832(5) 0.095(6) Uiso 0.5 1 d G . P . .
H135 H 0.1353 0.5155 0.8563 0.114 Uiso 0.5 1 calc R . P . .
C136 C 0.0447(6) 0.5026(5) 0.8760(4) 0.091(6) Uiso 0.5 1 d G . P . .
H136 H 0.0121 0.4811 0.8442 0.109 Uiso 0.5 1 calc R . P . .
C137 C -0.0428(14) 0.5080(12) 0.9164(11) 0.150(10) Uiso 0.5 1 d D . P . .
H13A H -0.0787 0.4859 0.8842 0.225 Uiso 0.5 1 calc R . P . .
H13B H -0.0524 0.4896 0.9467 0.225 Uiso 0.5 1 calc R . P . .
H13C H -0.0452 0.5440 0.9190 0.225 Uiso 0.5 1 calc R . P . .
C141 C 0.9805(4) 0.4012(4) 0.5809(3) 0.114(4) Uiso 1 1 d . . . . .
C142 C 0.9513(5) 0.3445(4) 0.5703(3) 0.123(4) Uiso 1 1 d G . . . .
H142 H 0.9734 0.3235 0.5917 0.148 Uiso 1 1 calc R . . . .
C143 C 0.8898(5) 0.3184(3) 0.5285(4) 0.174(6) Uiso 1 1 d G . . . .
H143 H 0.8698 0.2797 0.5213 0.209 Uiso 1 1 calc R . . . .
C144 C 0.8574(4) 0.3491(4) 0.4972(3) 0.164(6) Uiso 1 1 d G . . . .
H144 H 0.8153 0.3313 0.4686 0.197 Uiso 1 1 calc R . . . .
C145 C 0.8866(5) 0.4058(4) 0.5078(3) 0.141(5) Uiso 1 1 d G . . . .
H145 H 0.8644 0.4268 0.4864 0.169 Uiso 1 1 calc R . . . .
C146 C 0.9481(5) 0.4319(3) 0.5496(3) 0.102(3) Uiso 1 1 d G . . . .
H146 H 0.9680 0.4706 0.5568 0.123 Uiso 1 1 calc R . . . .
C147 C 1.0450(8) 0.4294(6) 0.6198(6) 0.173(6) Uiso 1 1 d . . . . .
H14A H 1.0562 0.4688 0.6210 0.260 Uiso 1 1 calc R . . . .
H14B H 1.0410 0.4175 0.6537 0.260 Uiso 1 1 calc R . . . .
H14C H 1.0833 0.4217 0.6119 0.260 Uiso 1 1 calc R . . . .
C151 C 0.4726(4) 0.0733(3) 0.8878(3) 0.050(3) Uiso 0.65 1 d . . P A 2
C152 C 0.5075(5) 0.1297(3) 0.9012(3) 0.070(4) Uiso 0.65 1 d G . P A 2
H152 H 0.4907 0.1535 0.8801 0.084 Uiso 0.65 1 calc R . P A 2
C153 C 0.5670(4) 0.1511(3) 0.9453(3) 0.068(3) Uiso 0.65 1 d G . P A 2
H153 H 0.5908 0.1896 0.9544 0.081 Uiso 0.65 1 calc R . P A 2
C154 C 0.5915(4) 0.1163(4) 0.9762(3) 0.075(4) Uiso 0.65 1 d G . P A 2
H154 H 0.6322 0.1310 1.0063 0.090 Uiso 0.65 1 calc R . P A 2
C155 C 0.5567(5) 0.0600(4) 0.9628(3) 0.082(6) Uiso 0.65 1 d G . P A 2
H155 H 0.5735 0.0361 0.9839 0.098 Uiso 0.65 1 calc R . P A 2
C156 C 0.4972(5) 0.0385(2) 0.9187(3) 0.055(3) Uiso 0.65 1 d G . P A 2
H156 H 0.4733 0.0000 0.9096 0.066 Uiso 0.65 1 calc R . P A 2
C157 C 0.4092(10) 0.0503(8) 0.8412(8) 0.098(7) Uiso 0.65 1 d . . P A 2
H15A H 0.3915 0.0103 0.8376 0.147 Uiso 0.65 1 calc R . P A 2
H15B H 0.3717 0.0618 0.8449 0.147 Uiso 0.65 1 calc R . P A 2
H15C H 0.4223 0.0635 0.8100 0.147 Uiso 0.65 1 calc R . P A 2
C51A C 0.5217(8) 0.0783(7) 0.9286(6) 0.069(7) Uiso 0.35 1 d D . P B 1
C52A C 0.5212(9) 0.1302(6) 0.9233(7) 0.062(6) Uiso 0.35 1 d G . P B 1
H52G H 0.5561 0.1605 0.9477 0.075 Uiso 0.35 1 calc R . P B 1
C53A C 0.4696(12) 0.1378(7) 0.8822(9) 0.178(19) Uiso 0.35 1 d G . P B 1
H53A H 0.4693 0.1733 0.8786 0.214 Uiso 0.35 1 calc R . P B 1
C54A C 0.4186(11) 0.0935(10) 0.8464(7) 0.089(8) Uiso 0.35 1 d G . P B 1
H54A H 0.3833 0.0987 0.8184 0.107 Uiso 0.35 1 calc R . P B 1
C55A C 0.4190(10) 0.0416(8) 0.8517(7) 0.12(2) Uiso 0.35 1 d G . P B 1
H55A H 0.3841 0.0113 0.8273 0.149 Uiso 0.35 1 calc R . P B 1
C56A C 0.4706(10) 0.0339(5) 0.8928(7) 0.061(6) Uiso 0.35 1 d G . P B 1
H56G H 0.4709 -0.0016 0.8964 0.073 Uiso 0.35 1 calc R . P B 1
C57A C 0.5763(19) 0.0759(16) 0.9741(12) 0.100(11) Uiso 0.35 1 d D . P B 1
H57D H 0.5734 0.0383 0.9753 0.150 Uiso 0.35 1 calc R . P B 1
H57E H 0.6236 0.0999 0.9722 0.150 Uiso 0.35 1 calc R . P B 1
H57F H 0.5690 0.0881 1.0058 0.150 Uiso 0.35 1 calc R . P B 1
C181 C 0.0886(6) 0.2718(6) 0.7048(6) 0.098(6) Uiso 0.5 1 d . . P . .
C182 C 0.0391(9) 0.2284(6) 0.6673(5) 0.095(6) Uiso 0.5 1 d DG . P . .
H182 H 0.0550 0.2075 0.6488 0.113 Uiso 0.5 1 calc R . P . .
C183 C -0.0337(8) 0.2156(6) 0.6569(5) 0.126(8) Uiso 0.5 1 d G . P . .
H183 H -0.0675 0.1860 0.6313 0.151 Uiso 0.5 1 calc R . P . .
C184 C -0.0570(7) 0.2462(7) 0.6840(7) 0.154(11) Uiso 0.5 1 d G . P . .
H184 H -0.1068 0.2375 0.6769 0.184 Uiso 0.5 1 calc R . P . .
C185 C -0.0075(10) 0.2895(7) 0.7215(6) 0.140(10) Uiso 0.5 1 d G . P . .
H185 H -0.0235 0.3104 0.7401 0.168 Uiso 0.5 1 calc R . P . .
C186 C 0.0652(9) 0.3023(5) 0.7319(5) 0.105(7) Uiso 0.5 1 d G . P . .
H186 H 0.0991 0.3319 0.7575 0.126 Uiso 0.5 1 calc R . P . .
C187 C 0.1491(14) 0.2903(12) 0.7122(11) 0.162(11) Uiso 0.5 1 d D . P . .
H18D H 0.1714 0.3204 0.7408 0.243 Uiso 0.5 1 calc R . P . .
H18E H 0.1684 0.2622 0.7217 0.243 Uiso 0.5 1 calc R . P . .
H18F H 0.1595 0.3043 0.6804 0.243 Uiso 0.5 1 calc R . P . .
C191 C 0.3524(4) 0.1860(3) 0.7604(3) 0.087(3) Uiso 1 1 d . . . . .
C192 C 0.3298(3) 0.1380(3) 0.7276(3) 0.106(3) Uiso 1 1 d G . . . .
H192 H 0.2801 0.1168 0.7123 0.128 Uiso 1 1 calc R . . . .
C193 C 0.3799(5) 0.1209(3) 0.7172(3) 0.120(4) Uiso 1 1 d G . . . .
H193 H 0.3644 0.0881 0.6948 0.144 Uiso 1 1 calc R . . . .
C194 C 0.4525(4) 0.1519(3) 0.7396(3) 0.126(4) Uiso 1 1 d G . . . .
H194 H 0.4867 0.1402 0.7325 0.152 Uiso 1 1 calc R . . . .
C195 C 0.4751(3) 0.1999(3) 0.7724(3) 0.132(4) Uiso 1 1 d G . . . .
H195 H 0.5248 0.2211 0.7877 0.159 Uiso 1 1 calc R . . . .
C196 C 0.4251(4) 0.2170(2) 0.7828(3) 0.100(3) Uiso 1 1 d G . . . .
H196 H 0.4405 0.2498 0.8052 0.121 Uiso 1 1 calc R . . . .
C197 C 0.2993(6) 0.2021(5) 0.7706(4) 0.107(4) Uiso 1 1 d . . . . .
H19D H 0.3228 0.2365 0.7941 0.160 Uiso 1 1 calc R . . . .
H19E H 0.2690 0.2073 0.7376 0.160 Uiso 1 1 calc R . . . .
H19F H 0.2697 0.1736 0.7869 0.160 Uiso 1 1 calc R . . . .
C201 C 0.2815(5) 0.2294(4) 0.2663(4) 0.043(3) Uiso 0.5 1 d . . P . .
C202 C 0.3061(5) 0.2548(5) 0.2264(4) 0.066(4) Uiso 0.5 1 d G . P . .
H202 H 0.3434 0.2488 0.2176 0.079 Uiso 0.5 1 calc R . P . .
C203 C 0.2763(6) 0.2891(5) 0.1992(4) 0.088(6) Uiso 0.5 1 d G . P . .
H203 H 0.2932 0.3065 0.1719 0.106 Uiso 0.5 1 calc R . P . .
C204 C 0.2217(6) 0.2980(5) 0.2120(5) 0.087(6) Uiso 0.5 1 d G . P . .
H204 H 0.2013 0.3214 0.1934 0.105 Uiso 0.5 1 calc R . P . .
C205 C 0.1971(6) 0.2725(5) 0.2520(5) 0.109(7) Uiso 0.5 1 d G . P . .
H205 H 0.1598 0.2785 0.2607 0.130 Uiso 0.5 1 calc R . P . .
C206 C 0.2269(6) 0.2382(5) 0.2791(4) 0.079(5) Uiso 0.5 1 d G . P . .
H206 H 0.2100 0.2208 0.3064 0.095 Uiso 0.5 1 calc R . P . .
C207 C 0.3057(13) 0.1945(10) 0.2888(9) 0.124(8) Uiso 0.5 1 d . . P . .
H20D H 0.2831 0.1804 0.3159 0.186 Uiso 0.5 1 calc R . P . .
H20E H 0.2948 0.1641 0.2627 0.186 Uiso 0.5 1 calc R . P . .
H20F H 0.3577 0.2125 0.3048 0.186 Uiso 0.5 1 calc R . P . .
C211 C 0.5201(9) 0.4838(8) 0.5386(7) 0.072(5) Uiso 0.5 1 d . . P . .
C212 C 0.4713(18) 0.4627(15) 0.4303(14) 0.067(9) Uiso 0.25 1 d . . P . .
C213 C 0.4921(12) 0.4319(9) 0.4553(9) 0.099(6) Uiso 0.5 1 d . . P . .
C214 C 0.515(2) 0.4474(16) 0.5100(15) 0.075(10) Uiso 0.25 1 d . . P . .
C215 C 0.4957(16) 0.4751(13) 0.4784(12) 0.053(7) Uiso 0.25 1 d . . P . .
C71A C 0.2649(9) 0.7282(8) 0.1972(7) 0.118(8) Uiso 0.5 1 d D . P C 2
C72A C 0.2171(13) 0.6977(10) 0.2228(6) 0.197(17) Uiso 0.5 1 d DG . P C 2
H72G H 0.2308 0.7020 0.2600 0.237 Uiso 0.5 1 calc R . P C 2
C73A C 0.1493(11) 0.6609(8) 0.1941(9) 0.130(9) Uiso 0.5 1 d G . P C 2
H73A H 0.1166 0.6400 0.2116 0.157 Uiso 0.5 1 calc R . P C 2
C74A C 0.1293(9) 0.6546(8) 0.1397(8) 0.148(11) Uiso 0.5 1 d G . P C 2
H74A H 0.0829 0.6294 0.1201 0.178 Uiso 0.5 1 calc R . P C 2
C75A C 0.1771(11) 0.6850(9) 0.1141(6) 0.17(2) Uiso 0.5 1 d G . P C 2
H75A H 0.1635 0.6807 0.0770 0.199 Uiso 0.5 1 calc R . P C 2
C76A C 0.2449(10) 0.7218(7) 0.1429(8) 0.109(7) Uiso 0.5 1 d G . P C 2
H76G H 0.2776 0.7427 0.1254 0.130 Uiso 0.5 1 calc R . P C 2
C77A C 0.3258(16) 0.7632(14) 0.2341(14) 0.221(17) Uiso 0.5 1 d D . P C 2
H77D H 0.3602 0.7851 0.2168 0.331 Uiso 0.5 1 calc R . P C 2
H77E H 0.3136 0.7875 0.2538 0.331 Uiso 0.5 1 calc R . P C 2
H77F H 0.3469 0.7420 0.2582 0.331 Uiso 0.5 1 calc R . P C 2
C171 C 0.2345(10) 0.7111(8) 0.1998(5) 0.123(9) Uiso 0.5 1 d D . P D 1
C172 C 0.1711(8) 0.6773(7) 0.1629(7) 0.084(6) Uiso 0.5 1 d G . P D 1
H172 H 0.1315 0.6551 0.1738 0.101 Uiso 0.5 1 calc R . P D 1
C173 C 0.1656(8) 0.6759(7) 0.1100(6) 0.21(3) Uiso 0.5 1 d G . P D 1
H173 H 0.1223 0.6528 0.0848 0.249 Uiso 0.5 1 calc R . P D 1
C174 C 0.2235(10) 0.7084(7) 0.0941(5) 0.096(6) Uiso 0.5 1 d G . P D 1
H174 H 0.2197 0.7074 0.0579 0.115 Uiso 0.5 1 calc R . P D 1
C175 C 0.2869(8) 0.7422(6) 0.1310(7) 0.126(9) Uiso 0.5 1 d G . P D 1
H175 H 0.3264 0.7643 0.1201 0.151 Uiso 0.5 1 calc R . P D 1
C176 C 0.2924(8) 0.7435(7) 0.1839(6) 0.104(7) Uiso 0.5 1 d G . P D 1
H176 H 0.3357 0.7666 0.2091 0.124 Uiso 0.5 1 calc R . P D 1
C177 C 0.2259(16) 0.7020(13) 0.2554(11) 0.153(11) Uiso 0.5 1 d D . P D 1
H17D H 0.2702 0.7256 0.2819 0.229 Uiso 0.5 1 calc R . P D 1
H17E H 0.1862 0.7112 0.2583 0.229 Uiso 0.5 1 calc R . P D 1
H17F H 0.2159 0.6637 0.2608 0.229 Uiso 0.5 1 calc R . P D 1
C231 C 0.048(3) -0.011(2) 0.079(2) 0.099(14) Uiso 0.25 1 d . . P . .
C232 C 0.067(2) 0.0243(18) 0.0788(14) 0.067(9) Uiso 0.25 1 d . . P . .
C233 C 0.0036(15) 0.0415(11) 0.0061(12) 0.118(8) Uiso 0.5 1 d . . P . .
C234 C 0.0475(16) 0.0601(12) 0.0576(12) 0.135(9) Uiso 0.5 1 d . . P . .
C235 C 0.026(3) -0.027(2) 0.035(2) 0.099(13) Uiso 0.25 1 d . . P . .
C41A C -0.2091(9) 0.1050(7) 0.4564(5) 0.100(7) Uiso 0.5 1 d . . P E 2
C42A C -0.1689(8) 0.1588(7) 0.4516(6) 0.104(7) Uiso 0.5 1 d G . P E 2
H42G H -0.1293 0.1809 0.4801 0.124 Uiso 0.5 1 calc R . P E 2
C43A C -0.1867(9) 0.1803(5) 0.4049(7) 0.113(8) Uiso 0.5 1 d G . P E 2
H43A H -0.1593 0.2170 0.4015 0.136 Uiso 0.5 1 calc R . P E 2
C44A C -0.2447(8) 0.1480(7) 0.3630(5) 0.092(6) Uiso 0.5 1 d G . P E 2
H44A H -0.2568 0.1626 0.3311 0.110 Uiso 0.5 1 calc R . P E 2
C45A C -0.2849(7) 0.0942(6) 0.3679(6) 0.102(7) Uiso 0.5 1 d G . P E 2
H45A H -0.3245 0.0721 0.3393 0.123 Uiso 0.5 1 calc R . P E 2
C46A C -0.2671(9) 0.0727(5) 0.4146(7) 0.119(10) Uiso 0.5 1 d G . P E 2
H46G H -0.2945 0.0360 0.4179 0.143 Uiso 0.5 1 calc R . P E 2
C47A C -0.199(3) 0.083(2) 0.5114(19) 0.28(3) Uiso 0.5 1 d . . P E 2
H47D H -0.2319 0.0441 0.5071 0.423 Uiso 0.5 1 calc R . P E 2
H47E H -0.1498 0.0857 0.5260 0.423 Uiso 0.5 1 calc R . P E 2
H47F H -0.2100 0.1040 0.5352 0.423 Uiso 0.5 1 calc R . P E 2
C241 C -0.1913(9) 0.1611(6) 0.4285(7) 0.109(7) Uiso 0.5 1 d D . P F 1
C242 C -0.2439(8) 0.1111(7) 0.4029(5) 0.094(6) Uiso 0.5 1 d G . P F 1
H242 H -0.2700 0.1081 0.3671 0.113 Uiso 0.5 1 calc R . P F 1
C243 C -0.2585(9) 0.0654(6) 0.4298(8) 0.125(11) Uiso 0.5 1 d G . P F 1
H243 H -0.2944 0.0313 0.4123 0.150 Uiso 0.5 1 calc R . P F 1
C244 C -0.2204(11) 0.0697(7) 0.4822(8) 0.138(11) Uiso 0.5 1 d G . P F 1
H244 H -0.2303 0.0385 0.5006 0.166 Uiso 0.5 1 calc R . P F 1
C245 C -0.1678(10) 0.1197(8) 0.5078(6) 0.139(10) Uiso 0.5 1 d G . P F 1
H245 H -0.1418 0.1227 0.5436 0.167 Uiso 0.5 1 calc R . P F 1
C246 C -0.1532(8) 0.1654(6) 0.4809(7) 0.121(9) Uiso 0.5 1 d G . P F 1
H246 H -0.1173 0.1996 0.4984 0.146 Uiso 0.5 1 calc R . P F 1
C247 C -0.168(2) 0.2116(14) 0.3976(14) 0.207(16) Uiso 0.5 1 d D . P F 1
H24A H -0.1302 0.2431 0.4219 0.310 Uiso 0.5 1 calc R . P F 1
H24B H -0.1489 0.2026 0.3708 0.310 Uiso 0.5 1 calc R . P F 1
H24C H -0.2088 0.2207 0.3807 0.310 Uiso 0.5 1 calc R . P F 1
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu13 Cu1 Cu12 88.19(3) . . ?
O2 Cu1 Cu12 42.99(11) . . ?
O2 Cu1 Cu13 131.17(12) . . ?
O3 Cu1 Cu12 131.76(12) . . ?
O3 Cu1 Cu13 43.60(11) . . ?
O3 Cu1 O2 174.73(16) . . ?
Cu14 Cu2 Cu15 89.03(3) . . ?
O4 Cu2 Cu14 44.58(11) . . ?
O4 Cu2 Cu15 133.54(11) . . ?
O5 Cu2 Cu14 131.00(12) . . ?
O5 Cu2 Cu15 42.02(12) . . ?
O5 Cu2 O4 175.55(17) . . ?
Cu16 Cu3 Cu17 87.90(3) . . ?
O6 Cu3 Cu16 43.47(11) . . ?
O6 Cu3 Cu17 131.34(11) . . ?
O7 Cu3 Cu16 131.13(12) . . ?
O7 Cu3 Cu17 43.28(11) . . ?
O7 Cu3 O6 174.59(17) . . ?
Cu19 Cu4 Cu18 88.08(3) . . ?
O8 Cu4 Cu18 43.00(12) . . ?
O8 Cu4 Cu19 131.08(12) . . ?
O8 Cu4 O9 174.97(17) . . ?
O9 Cu4 Cu18 132.03(12) . . ?
O9 Cu4 Cu19 43.97(11) . . ?
Cu11 Cu5 Cu20 87.89(3) . . ?
O1 Cu5 Cu11 43.40(12) . . ?
O1 Cu5 Cu20 131.29(12) . . ?
O1 Cu5 O10 173.99(16) . . ?
O10 Cu5 Cu11 130.72(12) . . ?
O10 Cu5 Cu20 42.86(12) . . ?
Cu12 Cu6 Cu13 88.07(3) . . ?
O12 Cu6 Cu12 43.98(12) . . ?
O12 Cu6 Cu13 132.03(12) . . ?
O12 Cu6 O13 174.78(17) . . ?
O13 Cu6 Cu12 130.86(11) . . ?
O13 Cu6 Cu13 42.79(11) . . ?
Cu15 Cu7 Cu14 89.41(3) . . ?
O14 Cu7 Cu14 42.01(11) . . ?
O14 Cu7 Cu15 131.37(12) . . ?
O15 Cu7 Cu14 133.96(12) . . ?
O15 Cu7 Cu15 44.63(12) . . ?
O15 Cu7 O14 175.94(16) . . ?
Cu17 Cu8 Cu16 87.71(3) . . ?
O16 Cu8 Cu16 42.97(11) . . ?
O16 Cu8 Cu17 130.58(12) . . ?
O16 Cu8 O17 174.45(16) . . ?
O17 Cu8 Cu16 131.61(12) . . ?
O17 Cu8 Cu17 43.93(12) . . ?
Cu18 Cu9 Cu19 87.82(3) . . ?
O18 Cu9 Cu18 43.62(12) . . ?
O18 Cu9 Cu19 131.44(12) . . ?
O18 Cu9 O19 173.97(17) . . ?
O19 Cu9 Cu18 130.46(12) . . ?
O19 Cu9 Cu19 42.68(12) . . ?
Cu11 Cu10 Cu20 88.45(3) . . ?
O11 Cu10 Cu11 43.48(12) . . ?
O11 Cu10 Cu20 131.93(12) . . ?
O11 Cu10 O20 175.86(17) . . ?
O20 Cu10 Cu11 132.44(12) . . ?
O20 Cu10 Cu20 43.98(11) . . ?
Cu10 Cu11 Cu5 92.25(3) . . ?
Cu12 Cu11 Cu5 128.50(3) . . ?
Cu12 Cu11 Cu10 130.86(3) . . ?
O1 Cu11 Cu5 42.89(11) . . ?
O1 Cu11 Cu10 135.12(12) . . ?
O1 Cu11 Cu12 89.23(11) . . ?
O11 Cu11 Cu5 135.54(12) . . ?
O11 Cu11 Cu10 43.29(11) . . ?
O11 Cu11 Cu12 91.60(12) . . ?
O11 Cu11 O1 177.75(17) . . ?
Cu6 Cu12 Cu1 92.05(3) . . ?
Cu11 Cu12 Cu1 124.67(3) . . ?
Cu11 Cu12 Cu6 125.04(3) . . ?
O2 Cu12 Cu1 42.83(11) . . ?
O2 Cu12 Cu6 134.88(11) . . ?
O2 Cu12 Cu11 90.43(11) . . ?
O2 Cu12 O12 176.58(16) . . ?
O12 Cu12 Cu1 135.14(11) . . ?
O12 Cu12 Cu6 43.18(11) . . ?
O12 Cu12 Cu11 89.63(12) . . ?
Cu1 Cu13 Cu6 91.64(3) . . ?
Cu14 Cu13 Cu1 122.77(3) . . ?
Cu14 Cu13 Cu6 121.12(3) . . ?
O3 Cu13 Cu1 43.11(10) . . ?
O3 Cu13 Cu6 134.65(11) . . ?
O3 Cu13 Cu14 90.29(10) . . ?
O13 Cu13 Cu1 134.35(11) . . ?
O13 Cu13 Cu6 42.72(11) . . ?
O13 Cu13 Cu14 89.66(10) . . ?
O13 Cu13 O3 175.98(16) . . ?
Cu2 Cu14 Cu7 90.72(3) . . ?
Cu2 Cu14 Cu13 122.72(3) . . ?
Cu13 Cu14 Cu7 119.45(3) . . ?
O4 Cu14 Cu2 44.04(10) . . ?
O4 Cu14 Cu7 134.59(10) . . ?
O4 Cu14 Cu13 90.38(10) . . ?
O14 Cu14 Cu2 132.68(11) . . ?
O14 Cu14 Cu7 41.97(10) . . ?
O14 Cu14 Cu13 90.30(10) . . ?
O14 Cu14 O4 175.72(16) . . ?
Cu7 Cu15 Cu2 90.80(3) . . ?
Cu7 Cu15 Cu16 125.58(3) . . ?
Cu16 Cu15 Cu2 123.45(3) . . ?
O5 Cu15 Cu2 41.63(10) . . ?
O5 Cu15 Cu7 132.42(11) . . ?
O5 Cu15 Cu16 91.46(11) . . ?
O15 Cu15 Cu2 134.89(11) . . ?
O15 Cu15 Cu7 44.28(10) . . ?
O15 Cu15 Cu16 89.65(12) . . ?
O15 Cu15 O5 175.63(16) . . ?
Cu3 Cu16 Cu8 92.05(3) . . ?
Cu15 Cu16 Cu3 121.38(3) . . ?
Cu15 Cu16 Cu8 124.87(3) . . ?
O6 Cu16 Cu3 43.35(11) . . ?
O6 Cu16 Cu8 135.41(12) . . ?
O6 Cu16 Cu15 88.57(11) . . ?
O6 Cu16 O16 176.01(16) . . ?
O16 Cu16 Cu3 134.27(12) . . ?
O16 Cu16 Cu8 42.44(12) . . ?
O16 Cu16 Cu15 91.19(11) . . ?
Cu8 Cu17 Cu3 92.29(3) . . ?
Cu18 Cu17 Cu3 123.81(3) . . ?
Cu18 Cu17 Cu8 125.97(3) . . ?
O7 Cu17 Cu3 42.69(11) . . ?
O7 Cu17 Cu8 134.84(12) . . ?
O7 Cu17 Cu18 88.21(11) . . ?
O7 Cu17 O17 176.92(17) . . ?
O17 Cu17 Cu3 135.59(12) . . ?
O17 Cu17 Cu8 43.30(12) . . ?
O17 Cu17 Cu18 91.85(11) . . ?
Cu9 Cu18 Cu4 92.24(3) . . ?
Cu17 Cu18 Cu4 129.22(3) . . ?
Cu17 Cu18 Cu9 124.99(3) . . ?
O8 Cu18 Cu4 42.64(11) . . ?
O8 Cu18 Cu9 134.84(11) . . ?
O8 Cu18 Cu17 92.71(11) . . ?
O8 Cu18 O18 176.95(17) . . ?
O18 Cu18 Cu4 135.38(11) . . ?
O18 Cu18 Cu9 43.16(10) . . ?
O18 Cu18 Cu17 87.88(11) . . ?
Cu4 Cu19 Cu9 91.82(3) . . ?
Cu20 Cu19 Cu4 120.39(3) . . ?
Cu20 Cu19 Cu9 119.06(3) . . ?
O9 Cu19 Cu4 43.37(10) . . ?
O9 Cu19 Cu9 135.19(11) . . ?
O9 Cu19 Cu20 91.39(11) . . ?
O19 Cu19 Cu4 134.01(11) . . ?
O19 Cu19 Cu9 42.31(10) . . ?
O19 Cu19 Cu20 88.74(11) . . ?
O19 Cu19 O9 176.47(16) . . ?
Cu10 Cu20 Cu5 91.37(3) . . ?
Cu19 Cu20 Cu5 117.05(3) . . ?
Cu19 Cu20 Cu10 118.82(3) . . ?
O10 Cu20 Cu5 42.76(11) . . ?
O10 Cu20 Cu10 134.05(12) . . ?
O10 Cu20 Cu19 88.42(11) . . ?
O10 Cu20 O20 176.09(17) . . ?
O20 Cu20 Cu5 134.65(11) . . ?
O20 Cu20 Cu10 43.28(11) . . ?
O20 Cu20 Cu19 91.20(11) . . ?
N1 Si1 C10 110.7(3) . . ?
O1 Si1 N1 111.4(2) . . ?
O1 Si1 O2 106.7(2) . . ?
O1 Si1 C10 108.1(3) . . ?
O2 Si1 N1 109.6(2) . . ?
O2 Si1 C10 110.3(3) . . ?
N2 Si2 C20 114.3(3) . . ?
O3 Si2 N2 109.6(2) . . ?
O3 Si2 C20 109.2(3) . . ?
O4 Si2 N2 106.2(2) . . ?
O4 Si2 O3 110.52(19) . . ?
O4 Si2 C20 106.9(2) . . ?
N3 Si3 C30 112.5(3) . . ?
O5 Si3 N3 104.7(2) . . ?
O5 Si3 O6 108.8(2) . . ?
O5 Si3 C30 110.5(2) . . ?
O6 Si3 N3 112.2(2) . . ?
O6 Si3 C30 108.0(2) . . ?
N4 Si4 C40 114.8(3) . . ?
O7 Si4 N4 109.0(2) . . ?
O7 Si4 O8 109.3(2) . . ?
O7 Si4 C40 109.5(3) . . ?
O8 Si4 N4 106.6(2) . . ?
O8 Si4 C40 107.4(3) . . ?
N5 Si5 C50 112.9(3) . . ?
O9 Si5 N5 106.0(2) . . ?
O9 Si5 C50 110.1(2) . . ?
O10 Si5 N5 111.5(2) . . ?
O10 Si5 O9 108.9(2) . . ?
O10 Si5 C50 107.4(3) . . ?
N6 Si6 C60 114.3(3) . . ?
O11 Si6 N6 106.7(2) . . ?
O11 Si6 C60 107.1(3) . . ?
O12 Si6 N6 109.6(2) . . ?
O12 Si6 O11 109.8(2) . . ?
O12 Si6 C60 109.2(3) . . ?
N7 Si7 C70 112.0(3) . . ?
O13 Si7 N7 112.4(2) . . ?
O13 Si7 C70 107.6(2) . . ?
O14 Si7 N7 105.3(2) . . ?
O14 Si7 O13 108.64(19) . . ?
O14 Si7 C70 110.8(2) . . ?
N8 Si8 C80 114.2(3) . . ?
O15 Si8 N8 106.3(2) . . ?
O15 Si8 C80 107.0(2) . . ?
O16 Si8 N8 109.4(2) . . ?
O16 Si8 O15 110.6(2) . . ?
O16 Si8 C80 109.4(3) . . ?
N9 Si9 C90 110.7(3) . . ?
O17 Si9 N9 109.9(2) . . ?
O17 Si9 O18 107.0(2) . . ?
O17 Si9 C90 110.0(3) . . ?
O18 Si9 N9 110.8(2) . . ?
O18 Si9 C90 108.3(2) . . ?
N10 Si10 C100 113.9(3) . . ?
O19 Si10 N10 110.5(2) . . ?
O19 Si10 C100 106.6(2) . . ?
O20 Si10 N10 106.64(19) . . ?
O20 Si10 O19 109.3(2) . . ?
O20 Si10 C100 109.8(2) . . ?
N1 Si11 C17 110.6(3) . . ?
N1 Si11 C18 109.4(3) . . ?
N1 Si11 C19 111.9(3) . . ?
C18 Si11 C17 109.5(3) . . ?
C18 Si11 C19 107.7(3) . . ?
C19 Si11 C17 107.8(3) . . ?
N2 Si12 C27 113.0(3) . . ?
N2 Si12 C28 109.5(3) . . ?
N2 Si12 C29 109.0(3) . . ?
C27 Si12 C28 107.9(3) . . ?
C27 Si12 C29 108.4(4) . . ?
C29 Si12 C28 109.0(4) . . ?
N3 Si13 C37 108.5(3) . . ?
N3 Si13 C38 112.1(3) . . ?
N3 Si13 C39 111.7(3) . . ?
C37 Si13 C39 108.5(3) . . ?
C38 Si13 C37 107.2(3) . . ?
C38 Si13 C39 108.8(4) . . ?
N4 Si14 C47 109.6(3) . . ?
N4 Si14 C48 108.9(3) . . ?
N4 Si14 C49 113.4(3) . . ?
C48 Si14 C47 109.5(4) . . ?
C49 Si14 C47 107.4(3) . . ?
C49 Si14 C48 107.9(3) . . ?
N5 Si15 C57 110.8(3) . . ?
N5 Si15 C58 112.7(3) . . ?
N5 Si15 C59 109.1(3) . . ?
C57 Si15 C58 107.5(3) . . ?
C57 Si15 C59 107.4(3) . . ?
C58 Si15 C59 109.2(3) . . ?
N6 Si16 C67 113.2(3) . . ?
N6 Si16 C68 109.0(3) . . ?
N6 Si16 C69 109.9(3) . . ?
C68 Si16 C67 109.2(4) . . ?
C68 Si16 C69 108.0(4) . . ?
C69 Si16 C67 107.4(3) . . ?
N7 Si17 C77 109.1(3) . . ?
N7 Si17 C78 109.6(3) . . ?
N7 Si17 C79 112.2(3) . . ?
C77 Si17 C78 107.3(4) . . ?
C77 Si17 C79 108.4(3) . . ?
C79 Si17 C78 110.0(4) . . ?
N8 Si18 C87 110.2(3) . . ?
N8 Si18 C88 108.9(3) . . ?
N8 Si18 C89 113.6(3) . . ?
C88 Si18 C87 108.8(3) . . ?
C89 Si18 C87 106.7(3) . . ?
C89 Si18 C88 108.6(4) . . ?
N9 Si19 C97 111.3(3) . . ?
N9 Si19 C98 108.5(3) . . ?
N9 Si19 C99 111.4(3) . . ?
C97 Si19 C98 110.6(3) . . ?
C99 Si19 C97 108.0(3) . . ?
C99 Si19 C98 107.1(3) . . ?
N10 Si20 C107 108.7(3) . . ?
N10 Si20 C108 111.4(3) . . ?
N10 Si20 C109 111.4(2) . . ?
C107 Si20 C108 108.9(3) . . ?
C109 Si20 C107 107.3(3) . . ?
C109 Si20 C108 109.1(3) . . ?
Si1 N1 Si11 124.2(3) . . ?
C11 N1 Si1 117.0(3) . . ?
C11 N1 Si11 118.6(3) . . ?
Si2 N2 Si12 121.8(2) . . ?
C21 N2 Si2 121.5(4) . . ?
C21 N2 Si12 116.7(4) . . ?
Si3 N3 Si13 122.4(3) . . ?
C31 N3 Si3 118.1(4) . . ?
C31 N3 Si13 119.5(3) . . ?
Si4 N4 Si14 121.6(3) . . ?
C41 N4 Si4 120.3(4) . . ?
C41 N4 Si14 118.1(4) . . ?
Si5 N5 Si15 123.4(2) . . ?
C51 N5 Si5 117.8(3) . . ?
C51 N5 Si15 118.8(3) . . ?
Si6 N6 Si16 121.7(3) . . ?
C61 N6 Si6 121.0(4) . . ?
C61 N6 Si16 117.3(4) . . ?
Si7 N7 Si17 123.2(3) . . ?
C71 N7 Si7 117.1(4) . . ?
C71 N7 Si17 119.7(4) . . ?
Si8 N8 Si18 121.4(2) . . ?
C81 N8 Si8 120.3(4) . . ?
C81 N8 Si18 118.3(4) . . ?
Si9 N9 Si19 124.9(3) . . ?
C91 N9 Si9 118.0(3) . . ?
C91 N9 Si19 116.7(3) . . ?
Si10 N10 Si20 122.8(2) . . ?
C101 N10 Si10 117.7(3) . . ?
C101 N10 Si20 119.5(3) . . ?
Cu5 O1 Cu11 93.71(16) . . ?
Si1 O1 Cu5 135.2(2) . . ?
Si1 O1 Cu11 127.5(2) . . ?
Cu1 O2 Cu12 94.18(16) . . ?
Si1 O2 Cu1 128.3(2) . . ?
Si1 O2 Cu12 126.1(2) . . ?
Cu1 O3 Cu13 93.29(16) . . ?
Si2 O3 Cu1 129.4(2) . . ?
Si2 O3 Cu13 124.29(19) . . ?
Cu2 O4 Cu14 91.38(14) . . ?
Si2 O4 Cu2 131.4(2) . . ?
Si2 O4 Cu14 124.2(2) . . ?
Cu2 O5 Cu15 96.35(17) . . ?
Si3 O5 Cu2 128.1(2) . . ?
Si3 O5 Cu15 124.0(2) . . ?
Cu3 O6 Cu16 93.18(16) . . ?
Si3 O6 Cu3 127.7(2) . . ?
Si3 O6 Cu16 127.0(2) . . ?
Cu3 O7 Cu17 94.03(16) . . ?
Si4 O7 Cu3 131.9(2) . . ?
Si4 O7 Cu17 126.8(2) . . ?
Cu4 O8 Cu18 94.36(17) . . ?
Si4 O8 Cu4 134.1(2) . . ?
Si4 O8 Cu18 122.8(2) . . ?
Cu4 O9 Cu19 92.66(15) . . ?
Si5 O9 Cu4 127.8(2) . . ?
Si5 O9 Cu19 123.4(2) . . ?
Cu5 O10 Cu20 94.39(17) . . ?
Si5 O10 Cu5 127.6(2) . . ?
Si5 O10 Cu20 126.5(2) . . ?
Cu10 O11 Cu11 93.23(17) . . ?
Si6 O11 Cu10 135.4(2) . . ?
Si6 O11 Cu11 123.7(2) . . ?
Cu6 O12 Cu12 92.85(17) . . ?
Si6 O12 Cu6 132.5(2) . . ?
Si6 O12 Cu12 125.1(2) . . ?
Cu6 O13 Cu13 94.49(15) . . ?
Si7 O13 Cu6 128.0(2) . . ?
Si7 O13 Cu13 125.6(2) . . ?
Cu7 O14 Cu14 96.03(16) . . ?
Si7 O14 Cu7 123.7(2) . . ?
Si7 O14 Cu14 125.42(19) . . ?
Cu7 O15 Cu15 91.10(15) . . ?
Si8 O15 Cu7 133.2(2) . . ?
Si8 O15 Cu15 125.1(2) . . ?
Cu8 O16 Cu16 94.59(17) . . ?
Si8 O16 Cu8 130.4(2) . . ?
Si8 O16 Cu16 123.5(2) . . ?
Cu8 O17 Cu17 92.77(17) . . ?
Si9 O17 Cu8 130.0(2) . . ?
Si9 O17 Cu17 124.3(2) . . ?
Cu9 O18 Cu18 93.22(16) . . ?
Si9 O18 Cu9 131.9(2) . . ?
Si9 O18 Cu18 128.9(2) . . ?
Cu9 O19 Cu19 95.01(17) . . ?
Si10 O19 Cu9 129.2(2) . . ?
Si10 O19 Cu19 126.2(2) . . ?
Cu10 O20 Cu20 92.73(16) . . ?
Si10 O20 Cu10 126.5(2) . . ?
Si10 O20 Cu20 123.1(2) . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 119.7(5) . . ?
C12 C11 C16 121.1(5) . . ?
C16 C11 N1 119.2(5) . . ?
C11 C12 C13 118.8(6) . . ?
C11 C12 C121 123.2(5) . . ?
C13 C12 C121 118.0(6) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(7) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.6(6) . . ?
C16 C15 H15 118.7 . . ?
C11 C16 C161 123.9(5) . . ?
C15 C16 C11 117.3(6) . . ?
C15 C16 C161 118.7(6) . . ?
Si11 C17 H17A 109.5 . . ?
Si11 C17 H17B 109.5 . . ?
Si11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si11 C18 H18A 109.5 . . ?
Si11 C18 H18B 109.5 . . ?
Si11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si11 C19 H19A 109.5 . . ?
Si11 C19 H19B 109.5 . . ?
Si11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 119.7(5) . . ?
C22 C21 C26 121.2(5) . . ?
C26 C21 N2 119.1(5) . . ?
C21 C22 C23 118.0(6) . . ?
C21 C22 C221 123.5(5) . . ?
C23 C22 C221 118.4(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(6) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.0(6) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C261 124.2(5) . . ?
C25 C26 C21 117.7(5) . . ?
C25 C26 C261 118.1(6) . . ?
Si12 C27 H27A 109.5 . . ?
Si12 C27 H27B 109.5 . . ?
Si12 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si12 C28 H28A 109.5 . . ?
Si12 C28 H28B 109.5 . . ?
Si12 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si12 C29 H29A 109.5 . . ?
Si12 C29 H29B 109.5 . . ?
Si12 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N3 119.6(5) . . ?
C32 C31 C36 119.6(5) . . ?
C36 C31 N3 120.8(5) . . ?
C31 C32 C321 122.0(5) . . ?
C33 C32 C31 118.5(5) . . ?
C33 C32 C321 119.5(5) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.6(6) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.3(6) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.7(6) . . ?
C36 C35 H35 119.1 . . ?
C31 C36 C361 122.4(5) . . ?
C35 C36 C31 118.2(5) . . ?
C35 C36 C361 119.3(5) . . ?
Si13 C37 H37A 109.5 . . ?
Si13 C37 H37B 109.5 . . ?
Si13 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si13 C38 H38A 109.5 . . ?
Si13 C38 H38B 109.5 . . ?
Si13 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si13 C39 H39A 109.5 . . ?
Si13 C39 H39B 109.5 . . ?
Si13 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si4 C40 H40A 109.5 . . ?
Si4 C40 H40B 109.5 . . ?
Si4 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N4 120.1(5) . . ?
C46 C41 N4 119.2(5) . . ?
C46 C41 C42 120.6(5) . . ?
C41 C42 C421 123.0(5) . . ?
C43 C42 C41 118.1(6) . . ?
C43 C42 C421 118.8(6) . . ?
C42 C43 H43 118.7 . . ?
C44 C43 C42 122.6(6) . . ?
C44 C43 H43 118.7 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.9(6) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.5(6) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 118.2(6) . . ?
C41 C46 C461 123.9(5) . . ?
C45 C46 C461 117.8(5) . . ?
Si14 C47 H47A 109.5 . . ?
Si14 C47 H47B 109.5 . . ?
Si14 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si14 C48 H48A 109.5 . . ?
Si14 C48 H48B 109.5 . . ?
Si14 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si14 C49 H49A 109.5 . . ?
Si14 C49 H49B 109.5 . . ?
Si14 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si5 C50 H50A 109.5 . . ?
Si5 C50 H50B 109.5 . . ?
Si5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N5 120.2(5) . . ?
C52 C51 C56 120.1(5) . . ?
C56 C51 N5 119.7(5) . . ?
C51 C52 C521 123.0(5) . . ?
C53 C52 C51 118.7(6) . . ?
C53 C52 C521 118.3(6) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 120.9(7) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(6) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.3(6) . . ?
C56 C55 H55 119.3 . . ?
C51 C56 C561 123.7(5) . . ?
C55 C56 C51 118.6(6) . . ?
C55 C56 C561 117.7(5) . . ?
Si15 C57 H57A 109.5 . . ?
Si15 C57 H57B 109.5 . . ?
Si15 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si15 C58 H58A 109.5 . . ?
Si15 C58 H58B 109.5 . . ?
Si15 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si15 C59 H59A 109.5 . . ?
Si15 C59 H59B 109.5 . . ?
Si15 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si6 C60 H60A 109.5 . . ?
Si6 C60 H60B 109.5 . . ?
Si6 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N6 120.4(5) . . ?
C66 C61 N6 120.1(5) . . ?
C66 C61 C62 119.4(5) . . ?
C61 C62 C621 122.1(5) . . ?
C63 C62 C61 119.1(6) . . ?
C63 C62 C621 118.8(5) . . ?
C62 C63 H63 119.0 . . ?
C64 C63 C62 121.9(6) . . ?
C64 C63 H63 119.0 . . ?
C63 C64 H64 120.4 . . ?
C63 C64 C65 119.2(6) . . ?
C65 C64 H64 120.4 . . ?
C64 C65 H65 119.4 . . ?
C66 C65 C64 121.2(6) . . ?
C66 C65 H65 119.4 . . ?
C61 C66 C661 122.8(5) . . ?
C65 C66 C61 119.1(5) . . ?
C65 C66 C661 118.0(5) . . ?
Si16 C67 H67A 109.5 . . ?
Si16 C67 H67B 109.5 . . ?
Si16 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si16 C68 H68A 109.5 . . ?
Si16 C68 H68B 109.5 . . ?
Si16 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si16 C69 H69A 109.5 . . ?
Si16 C69 H69B 109.5 . . ?
Si16 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si7 C70 H70A 109.5 . . ?
Si7 C70 H70B 109.5 . . ?
Si7 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 N7 119.4(5) . . ?
C76 C71 N7 120.0(5) . . ?
C76 C71 C72 120.6(5) . . ?
C71 C72 C721 123.9(5) . . ?
C73 C72 C71 117.3(5) . . ?
C73 C72 C721 118.8(5) . . ?
C72 C73 H73 119.1 . . ?
C74 C73 C72 121.9(6) . . ?
C74 C73 H73 119.1 . . ?
C73 C74 H74 119.6 . . ?
C73 C74 C75 120.8(6) . . ?
C75 C74 H74 119.6 . . ?
C74 C75 H75 119.7 . . ?
C74 C75 C76 120.6(6) . . ?
C76 C75 H75 119.7 . . ?
C71 C76 C761 122.7(5) . . ?
C75 C76 C71 118.8(5) . . ?
C75 C76 C761 118.5(5) . . ?
Si17 C77 H77A 109.5 . . ?
Si17 C77 H77B 109.5 . . ?
Si17 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Si17 C78 H78A 109.5 . . ?
Si17 C78 H78B 109.5 . . ?
Si17 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si17 C79 H79A 109.5 . . ?
Si17 C79 H79B 109.5 . . ?
Si17 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Si8 C80 H80A 109.5 . . ?
Si8 C80 H80B 109.5 . . ?
Si8 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 N8 119.0(5) . . ?
C86 C81 N8 120.3(5) . . ?
C86 C81 C82 120.6(5) . . ?
C81 C82 C821 123.8(5) . . ?
C83 C82 C81 117.3(6) . . ?
C83 C82 C821 118.9(6) . . ?
C82 C83 H83 118.5 . . ?
C84 C83 C82 122.9(7) . . ?
C84 C83 H83 118.5 . . ?
C83 C84 H84 120.6 . . ?
C83 C84 C85 118.9(6) . . ?
C85 C84 H84 120.6 . . ?
C84 C85 H85 119.1 . . ?
C84 C85 C86 121.8(7) . . ?
C86 C85 H85 119.1 . . ?
C81 C86 C85 118.4(6) . . ?
C81 C86 C861 122.9(5) . . ?
C85 C86 C861 118.6(6) . . ?
Si18 C87 H87A 109.5 . . ?
Si18 C87 H87B 109.5 . . ?
Si18 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si18 C88 H88A 109.5 . . ?
Si18 C88 H88B 109.5 . . ?
Si18 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si18 C89 H89A 109.5 . . ?
Si18 C89 H89B 109.5 . . ?
Si18 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si9 C90 H90A 109.5 . . ?
Si9 C90 H90B 109.5 . . ?
Si9 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 N9 120.7(5) . . ?
C92 C91 C96 120.5(5) . . ?
C96 C91 N9 118.7(5) . . ?
C91 C92 C921 122.9(5) . . ?
C93 C92 C91 118.0(5) . . ?
C93 C92 C921 119.1(6) . . ?
C92 C93 H93 119.2 . . ?
C94 C93 C92 121.5(6) . . ?
C94 C93 H93 119.2 . . ?
C93 C94 H94 119.9 . . ?
C95 C94 C93 120.3(6) . . ?
C95 C94 H94 119.9 . . ?
C94 C95 H95 119.4 . . ?
C94 C95 C96 121.1(6) . . ?
C96 C95 H95 119.4 . . ?
C91 C96 C961 122.8(5) . . ?
C95 C96 C91 118.6(6) . . ?
C95 C96 C961 118.6(5) . . ?
Si19 C97 H97A 109.5 . . ?
Si19 C97 H97B 109.5 . . ?
Si19 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
Si19 C98 H98A 109.5 . . ?
Si19 C98 H98B 109.5 . . ?
Si19 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
Si19 C99 H99A 109.5 . . ?
Si19 C99 H99B 109.5 . . ?
Si19 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
Si10 C100 H10D 109.5 . . ?
Si10 C100 H10E 109.5 . . ?
Si10 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C102 C101 N10 119.2(5) . . ?
C106 C101 N10 119.7(5) . . ?
C106 C101 C102 121.2(5) . . ?
C101 C102 C114 124.3(5) . . ?
C103 C102 C101 117.5(6) . . ?
C103 C102 C114 118.2(5) . . ?
C102 C103 H103 119.0 . . ?
C104 C103 C102 121.9(6) . . ?
C104 C103 H103 119.0 . . ?
C103 C104 H104 120.1 . . ?
C103 C104 C105 119.8(6) . . ?
C105 C104 H104 120.1 . . ?
C104 C105 H105 119.6 . . ?
C104 C105 C106 120.9(6) . . ?
C106 C105 H105 119.6 . . ?
C101 C106 C111 124.2(5) . . ?
C105 C106 C101 118.8(6) . . ?
C105 C106 C111 117.1(6) . . ?
Si20 C107 H10G 109.5 . . ?
Si20 C107 H10H 109.5 . . ?
Si20 C107 H10I 109.5 . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
Si20 C108 H10J 109.5 . . ?
Si20 C108 H10K 109.5 . . ?
Si20 C108 H10L 109.5 . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
Si20 C109 H10M 109.5 . . ?
Si20 C109 H10N 109.5 . . ?
Si20 C109 H10O 109.5 . . ?
H10M C109 H10N 109.5 . . ?
H10M C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?
C106 C111 H111 107.8 . . ?
C106 C111 C112 112.3(7) . . ?
C106 C111 C113 110.9(6) . . ?
C112 C111 H111 107.8 . . ?
C112 C111 C113 110.0(7) . . ?
C113 C111 H111 107.8 . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C102 C114 H114 107.9 . . ?
C102 C114 C115 112.0(5) . . ?
C102 C114 C116 111.1(5) . . ?
C115 C114 H114 107.9 . . ?
C116 C114 H114 107.9 . . ?
C116 C114 C115 109.7(5) . . ?
C114 C115 H11G 109.5 . . ?
C114 C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C114 C116 H11J 109.5 . . ?
C114 C116 H11K 109.5 . . ?
C114 C116 H11L 109.5 . . ?
H11J C116 H11K 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C12 C121 H121 108.0 . . ?
C12 C121 C122 111.9(6) . . ?
C12 C121 C123 110.8(5) . . ?
C122 C121 H121 108.0 . . ?
C122 C121 C123 109.9(5) . . ?
C123 C121 H121 108.0 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C16 C161 H161 108.0 . . ?
C16 C161 C162 112.5(5) . . ?
C16 C161 C163 111.1(6) . . ?
C162 C161 H161 108.0 . . ?
C162 C161 C163 109.1(5) . . ?
C163 C161 H161 108.0 . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16E 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C22 C221 H221 107.8 . . ?
C22 C221 C222 109.9(6) . . ?
C22 C221 C223 113.3(7) . . ?
C222 C221 H221 107.8 . . ?
C223 C221 H221 107.8 . . ?
C223 C221 C222 110.2(8) . . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22B 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C223 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22D C223 H22E 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C26 C261 H261 107.5 . . ?
C26 C261 C262 111.3(5) . . ?
C26 C261 C263 111.0(5) . . ?
C262 C261 H261 107.5 . . ?
C262 C261 C263 111.8(6) . . ?
C263 C261 H261 107.5 . . ?
C261 C262 H26A 109.5 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26A C262 H26B 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C263 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26D C263 H26E 109.5 . . ?
H26D C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C32 C321 H321 108.1 . . ?
C32 C321 C322 110.4(5) . . ?
C322 C321 H321 108.1 . . ?
C323 C321 C32 112.2(6) . . ?
C323 C321 H321 108.1 . . ?
C323 C321 C322 110.0(6) . . ?
C321 C322 H32A 109.5 . . ?
C321 C322 H32B 109.5 . . ?
C321 C322 H32C 109.5 . . ?
H32A C322 H32B 109.5 . . ?
H32A C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C321 C323 H32D 109.5 . . ?
C321 C323 H32E 109.5 . . ?
C321 C323 H32F 109.5 . . ?
H32D C323 H32E 109.5 . . ?
H32D C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C36 C361 H361 108.0 . . ?
C36 C361 C362 111.5(5) . . ?
C36 C361 C363 111.7(5) . . ?
C362 C361 H361 108.0 . . ?
C362 C361 C363 109.7(5) . . ?
C363 C361 H361 108.0 . . ?
C361 C362 H36A 109.5 . . ?
C361 C362 H36B 109.5 . . ?
C361 C362 H36C 109.5 . . ?
H36A C362 H36B 109.5 . . ?
H36A C362 H36C 109.5 . . ?
H36B C362 H36C 109.5 . . ?
C361 C363 H36D 109.5 . . ?
C361 C363 H36E 109.5 . . ?
C361 C363 H36F 109.5 . . ?
H36D C363 H36E 109.5 . . ?
H36D C363 H36F 109.5 . . ?
H36E C363 H36F 109.5 . . ?
C42 C421 H421 107.6 . . ?
C42 C421 C422 110.2(5) . . ?
C42 C421 C423 112.9(6) . . ?
C422 C421 H421 107.6 . . ?
C422 C421 C423 110.9(6) . . ?
C423 C421 H421 107.6 . . ?
C421 C422 H42A 109.5 . . ?
C421 C422 H42B 109.5 . . ?
C421 C422 H42C 109.5 . . ?
H42A C422 H42B 109.5 . . ?
H42A C422 H42C 109.5 . . ?
H42B C422 H42C 109.5 . . ?
C421 C423 H42D 109.5 . . ?
C421 C423 H42E 109.5 . . ?
C421 C423 H42F 109.5 . . ?
H42D C423 H42E 109.5 . . ?
H42D C423 H42F 109.5 . . ?
H42E C423 H42F 109.5 . . ?
C46 C461 H461 107.6 . . ?
C46 C461 C463 111.8(5) . . ?
C462 C461 C46 111.5(5) . . ?
C462 C461 H461 107.6 . . ?
C462 C461 C463 110.6(5) . . ?
C463 C461 H461 107.6 . . ?
C461 C462 H46A 109.5 . . ?
C461 C462 H46B 109.5 . . ?
C461 C462 H46C 109.5 . . ?
H46A C462 H46B 109.5 . . ?
H46A C462 H46C 109.5 . . ?
H46B C462 H46C 109.5 . . ?
C461 C463 H46D 109.5 . . ?
C461 C463 H46E 109.5 . . ?
C461 C463 H46F 109.5 . . ?
H46D C463 H46E 109.5 . . ?
H46D C463 H46F 109.5 . . ?
H46E C463 H46F 109.5 . . ?
C52 C521 H521 108.3 . . ?
C52 C521 C522 111.3(6) . . ?
C52 C521 C523 111.7(6) . . ?
C522 C521 H521 108.3 . . ?
C522 C521 C523 108.9(6) . . ?
C523 C521 H521 108.3 . . ?
C521 C522 H52A 109.5 . . ?
C521 C522 H52B 109.5 . . ?
C521 C522 H52C 109.5 . . ?
H52A C522 H52B 109.5 . . ?
H52A C522 H52C 109.5 . . ?
H52B C522 H52C 109.5 . . ?
C521 C523 H52D 109.5 . . ?
C521 C523 H52E 109.5 . . ?
C521 C523 H52F 109.5 . . ?
H52D C523 H52E 109.5 . . ?
H52D C523 H52F 109.5 . . ?
H52E C523 H52F 109.5 . . ?
C56 C561 H561 107.5 . . ?
C56 C561 C562 112.0(6) . . ?
C56 C561 C563 111.5(6) . . ?
C562 C561 H561 107.5 . . ?
C563 C561 H561 107.5 . . ?
C563 C561 C562 110.6(6) . . ?
C561 C562 H56A 109.5 . . ?
C561 C562 H56B 109.5 . . ?
C561 C562 H56C 109.5 . . ?
H56A C562 H56B 109.5 . . ?
H56A C562 H56C 109.5 . . ?
H56B C562 H56C 109.5 . . ?
C561 C563 H56D 109.5 . . ?
C561 C563 H56E 109.5 . . ?
C561 C563 H56F 109.5 . . ?
H56D C563 H56E 109.5 . . ?
H56D C563 H56F 109.5 . . ?
H56E C563 H56F 109.5 . . ?
C62 C621 H621 108.4 . . ?
C62 C621 C622 109.8(6) . . ?
C622 C621 H621 108.4 . . ?
C623 C621 C62 111.6(6) . . ?
C623 C621 H621 108.4 . . ?
C623 C621 C622 110.3(5) . . ?
C621 C622 H62A 109.5 . . ?
C621 C622 H62B 109.5 . . ?
C621 C622 H62C 109.5 . . ?
H62A C622 H62B 109.5 . . ?
H62A C622 H62C 109.5 . . ?
H62B C622 H62C 109.5 . . ?
C621 C623 H62D 109.5 . . ?
C621 C623 H62E 109.5 . . ?
C621 C623 H62F 109.5 . . ?
H62D C623 H62E 109.5 . . ?
H62D C623 H62F 109.5 . . ?
H62E C623 H62F 109.5 . . ?
C66 C661 H661 107.6 . . ?
C66 C661 C662 112.2(5) . . ?
C66 C661 C663 110.8(5) . . ?
C662 C661 H661 107.6 . . ?
C663 C661 H661 107.6 . . ?
C663 C661 C662 110.7(6) . . ?
C661 C662 H66A 109.5 . . ?
C661 C662 H66B 109.5 . . ?
C661 C662 H66C 109.5 . . ?
H66A C662 H66B 109.5 . . ?
H66A C662 H66C 109.5 . . ?
H66B C662 H66C 109.5 . . ?
C661 C663 H66D 109.5 . . ?
C661 C663 H66E 109.5 . . ?
C661 C663 H66F 109.5 . . ?
H66D C663 H66E 109.5 . . ?
H66D C663 H66F 109.5 . . ?
H66E C663 H66F 109.5 . . ?
C72 C721 H721 107.8 . . ?
C72 C721 C722 112.6(5) . . ?
C72 C721 C723 111.4(5) . . ?
C722 C721 H721 107.8 . . ?
C722 C721 C723 109.3(5) . . ?
C723 C721 H721 107.8 . . ?
C721 C722 H72A 109.5 . . ?
C721 C722 H72B 109.5 . . ?
C721 C722 H72C 109.5 . . ?
H72A C722 H72B 109.5 . . ?
H72A C722 H72C 109.5 . . ?
H72B C722 H72C 109.5 . . ?
C721 C723 H72D 109.5 . . ?
C721 C723 H72E 109.5 . . ?
C721 C723 H72F 109.5 . . ?
H72D C723 H72E 109.5 . . ?
H72D C723 H72F 109.5 . . ?
H72E C723 H72F 109.5 . . ?
C76 C761 H761 108.0 . . ?
C76 C761 C762 111.7(5) . . ?
C76 C761 C763 110.6(5) . . ?
C762 C761 H761 108.0 . . ?
C763 C761 H761 108.0 . . ?
C763 C761 C762 110.4(5) . . ?
C761 C762 H76A 109.5 . . ?
C761 C762 H76B 109.5 . . ?
C761 C762 H76C 109.5 . . ?
H76A C762 H76B 109.5 . . ?
H76A C762 H76C 109.5 . . ?
H76B C762 H76C 109.5 . . ?
C761 C763 H76D 109.5 . . ?
C761 C763 H76E 109.5 . . ?
C761 C763 H76F 109.5 . . ?
H76D C763 H76E 109.5 . . ?
H76D C763 H76F 109.5 . . ?
H76E C763 H76F 109.5 . . ?
C82 C821 H821 107.5 . . ?
C82 C821 C822 111.9(6) . . ?
C82 C821 C823 110.8(6) . . ?
C822 C821 H821 107.5 . . ?
C822 C821 C823 111.4(6) . . ?
C823 C821 H821 107.5 . . ?
C821 C822 H82A 109.5 . . ?
C821 C822 H82B 109.5 . . ?
C821 C822 H82C 109.5 . . ?
H82A C822 H82B 109.5 . . ?
H82A C822 H82C 109.5 . . ?
H82B C822 H82C 109.5 . . ?
C821 C823 H82D 109.5 . . ?
C821 C823 H82E 109.5 . . ?
C821 C823 H82F 109.5 . . ?
H82D C823 H82E 109.5 . . ?
H82D C823 H82F 109.5 . . ?
H82E C823 H82F 109.5 . . ?
C86 C861 H861 108.1 . . ?
C86 C861 C862 113.7(6) . . ?
C86 C861 C863 110.2(6) . . ?
C862 C861 H861 108.1 . . ?
C863 C861 H861 108.1 . . ?
C863 C861 C862 108.5(6) . . ?
C861 C862 H86A 109.5 . . ?
C861 C862 H86B 109.5 . . ?
C861 C862 H86C 109.5 . . ?
H86A C862 H86B 109.5 . . ?
H86A C862 H86C 109.5 . . ?
H86B C862 H86C 109.5 . . ?
C861 C863 H86D 109.5 . . ?
C861 C863 H86E 109.5 . . ?
C861 C863 H86F 109.5 . . ?
H86D C863 H86E 109.5 . . ?
H86D C863 H86F 109.5 . . ?
H86E C863 H86F 109.5 . . ?
C92 C921 H921 107.8 . . ?
C92 C921 C922 111.2(5) . . ?
C92 C921 C923 112.2(5) . . ?
C922 C921 H921 107.8 . . ?
C922 C921 C923 109.8(5) . . ?
C923 C921 H921 107.8 . . ?
C921 C922 H92A 109.5 . . ?
C921 C922 H92B 109.5 . . ?
C921 C922 H92C 109.5 . . ?
H92A C922 H92B 109.5 . . ?
H92A C922 H92C 109.5 . . ?
H92B C922 H92C 109.5 . . ?
C921 C923 H92D 109.5 . . ?
C921 C923 H92E 109.5 . . ?
C921 C923 H92F 109.5 . . ?
H92D C923 H92E 109.5 . . ?
H92D C923 H92F 109.5 . . ?
H92E C923 H92F 109.5 . . ?
C96 C961 H961 108.1 . . ?
C96 C961 C962 111.4(5) . . ?
C96 C961 C963 111.6(5) . . ?
C962 C961 H961 108.1 . . ?
C963 C961 H961 108.1 . . ?
C963 C961 C962 109.4(5) . . ?
C961 C962 H96A 109.5 . . ?
C961 C962 H96B 109.5 . . ?
C961 C962 H96C 109.5 . . ?
H96A C962 H96B 109.5 . . ?
H96A C962 H96C 109.5 . . ?
H96B C962 H96C 109.5 . . ?
C961 C963 H96D 109.5 . . ?
C961 C963 H96E 109.5 . . ?
C961 C963 H96F 109.5 . . ?
H96D C963 H96E 109.5 . . ?
H96D C963 H96F 109.5 . . ?
H96E C963 H96F 109.5 . . ?
C132 C131 C136 120.0 . . ?
C137 C131 C132 106.3(16) . . ?
C137 C131 C136 132.8(16) . . ?
C131 C132 H132 120.0 . . ?
C133 C132 C131 120.0 . . ?
C133 C132 H132 120.0 . . ?
C132 C133 H133 120.0 . . ?
C132 C133 C134 120.0 . . ?
C134 C133 H133 120.0 . . ?
C133 C134 H134 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C134 C135 H135 120.0 . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H135 120.0 . . ?
C131 C136 H136 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H136 120.0 . . ?
C131 C137 H13A 109.5 . . ?
C131 C137 H13B 109.5 . . ?
C131 C137 H13C 109.5 . . ?
H13A C137 H13B 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C142 C141 C146 120.0 . . ?
C142 C141 C147 122.1(9) . . ?
C146 C141 C147 117.7(10) . . ?
C141 C142 H142 120.0 . . ?
C143 C142 C141 120.0 . . ?
C143 C142 H142 120.0 . . ?
C142 C143 H143 120.0 . . ?
C142 C143 C144 120.0 . . ?
C144 C143 H143 120.0 . . ?
C143 C144 H144 120.0 . . ?
C145 C144 C143 120.0 . . ?
C145 C144 H144 120.0 . . ?
C144 C145 H145 120.0 . . ?
C144 C145 C146 120.0 . . ?
C146 C145 H145 120.0 . . ?
C141 C146 H146 120.0 . . ?
C145 C146 C141 120.0 . . ?
C145 C146 H146 120.0 . . ?
C141 C147 H14A 109.5 . . ?
C141 C147 H14B 109.5 . . ?
C141 C147 H14C 109.5 . . ?
H14A C147 H14B 109.5 . . ?
H14A C147 H14C 109.5 . . ?
H14B C147 H14C 109.5 . . ?
C152 C151 C156 120.0 . . ?
C152 C151 C157 120.3(10) . . ?
C156 C151 C157 119.7(10) . . ?
C151 C152 H152 120.0 . . ?
C153 C152 C151 120.0 . . ?
C153 C152 H152 120.0 . . ?
C152 C153 H153 120.0 . . ?
C152 C153 C154 120.0 . . ?
C154 C153 H153 120.0 . . ?
C153 C154 H154 120.0 . . ?
C155 C154 C153 120.0 . . ?
C155 C154 H154 120.0 . . ?
C154 C155 H155 120.0 . . ?
C156 C155 C154 120.0 . . ?
C156 C155 H155 120.0 . . ?
C151 C156 H156 120.0 . . ?
C155 C156 C151 120.0 . . ?
C155 C156 H156 120.0 . . ?
C151 C157 H15A 109.5 . . ?
C151 C157 H15B 109.5 . . ?
C151 C157 H15C 109.5 . . ?
H15A C157 H15B 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A C57A 114.1(19) . . ?
C56A C51A C57A 125.9(19) . . ?
C51A C52A H52G 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C53A C52A H52G 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C51A C56A H56G 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C55A C56A H56G 120.0 . . ?
C51A C57A H57D 109.5 . . ?
C51A C57A H57E 109.5 . . ?
C51A C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C182 C181 C186 120.0 . . ?
C187 C181 C182 126.2(19) . . ?
C187 C181 C186 113.1(19) . . ?
C181 C182 H182 120.0 . . ?
C183 C182 C181 120.0 . . ?
C183 C182 H182 120.0 . . ?
C182 C183 H183 120.0 . . ?
C184 C183 C182 120.0 . . ?
C184 C183 H183 120.0 . . ?
C183 C184 H184 120.0 . . ?
C183 C184 C185 120.0 . . ?
C185 C184 H184 120.0 . . ?
C184 C185 H185 120.0 . . ?
C186 C185 C184 120.0 . . ?
C186 C185 H185 120.0 . . ?
C181 C186 H186 120.0 . . ?
C185 C186 C181 120.0 . . ?
C185 C186 H186 120.0 . . ?
C181 C187 H18D 109.5 . . ?
C181 C187 H18E 109.5 . . ?
C181 C187 H18F 109.5 . . ?
H18D C187 H18E 109.5 . . ?
H18D C187 H18F 109.5 . . ?
H18E C187 H18F 109.5 . . ?
C192 C191 C196 120.0 . . ?
C192 C191 C197 118.5(7) . . ?
C196 C191 C197 121.5(7) . . ?
C191 C192 H192 120.0 . . ?
C193 C192 C191 120.0 . . ?
C193 C192 H192 120.0 . . ?
C192 C193 H193 120.0 . . ?
C194 C193 C192 120.0 . . ?
C194 C193 H193 120.0 . . ?
C193 C194 H194 120.0 . . ?
C195 C194 C193 120.0 . . ?
C195 C194 H194 120.0 . . ?
C194 C195 H195 120.0 . . ?
C194 C195 C196 120.0 . . ?
C196 C195 H195 120.0 . . ?
C191 C196 H196 120.0 . . ?
C195 C196 C191 120.0 . . ?
C195 C196 H196 120.0 . . ?
C191 C197 H19D 109.5 . . ?
C191 C197 H19E 109.5 . . ?
C191 C197 H19F 109.5 . . ?
H19D C197 H19E 109.5 . . ?
H19D C197 H19F 109.5 . . ?
H19E C197 H19F 109.5 . . ?
C202 C201 C206 120.0 . . ?
C207 C201 C202 119.6(13) . . ?
C207 C201 C206 120.2(13) . . ?
C201 C202 H202 120.0 . . ?
C203 C202 C201 120.0 . . ?
C203 C202 H202 120.0 . . ?
C202 C203 H203 120.0 . . ?
C202 C203 C204 120.0 . . ?
C204 C203 H203 120.0 . . ?
C203 C204 H204 120.0 . . ?
C205 C204 C203 120.0 . . ?
C205 C204 H204 120.0 . . ?
C204 C205 H205 120.0 . . ?
C206 C205 C204 120.0 . . ?
C206 C205 H205 120.0 . . ?
C201 C206 H206 120.0 . . ?
C205 C206 C201 120.0 . . ?
C205 C206 H206 120.0 . . ?
C201 C207 H20D 109.5 . . ?
C201 C207 H20E 109.5 . . ?
C201 C207 H20F 109.5 . . ?
H20D C207 H20E 109.5 . . ?
H20D C207 H20F 109.5 . . ?
H20E C207 H20F 109.5 . . ?
C214 C211 C212 172(3) . 2_666 ?
C214 C211 C215 50(2) . . ?
C214 C211 C215 122(3) . 2_666 ?
C215 C211 C212 50.0(18) 2_666 2_666 ?
C215 C211 C212 122(2) . 2_666 ?
C215 C211 C215 72(2) 2_666 . ?
C213 C212 C211 117(3) . 2_666 ?
C213 C212 C215 63(2) . . ?
C215 C212 C211 54(2) . 2_666 ?
C212 C213 C214 113(3) . . ?
C212 C213 C215 60(2) . . ?
C215 C213 C214 53(2) . . ?
C211 C214 C213 137(4) . . ?
C211 C214 C215 80(3) . . ?
C215 C214 C213 57(2) . . ?
C211 C215 C211 108(2) 2_666 . ?
C211 C215 C215 61(2) 2_666 2_666 ?
C211 C215 C215 47.5(16) . 2_666 ?
C212 C215 C211 173(3) . . ?
C212 C215 C211 76(3) . 2_666 ?
C212 C215 C213 57(2) . . ?
C212 C215 C215 136(4) . 2_666 ?
C213 C215 C211 119(3) . . ?
C213 C215 C211 133(3) . 2_666 ?
C213 C215 C215 166(4) . 2_666 ?
C214 C215 C211 49(2) . . ?
C214 C215 C211 157(3) . 2_666 ?
C214 C215 C212 126(4) . . ?
C214 C215 C213 70(3) . . ?
C214 C215 C215 97(3) . 2_666 ?
C72A C71A C76A 120.0 . . ?
C77A C71A C72A 108(2) . . ?
C77A C71A C76A 132(2) . . ?
C71A C72A H72G 120.0 . . ?
C71A C72A C73A 120.0 . . ?
C73A C72A H72G 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C74A C73A C72A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C73A C74A C75A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C76A C75A C74A 120.0 . . ?
C76A C75A H75A 120.0 . . ?
C71A C76A H76G 120.0 . . ?
C75A C76A C71A 120.0 . . ?
C75A C76A H76G 120.0 . . ?
C71A C77A H77D 109.5 . . ?
C71A C77A H77E 109.5 . . ?
C71A C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C172 C171 C176 120.0 . . ?
C172 C171 C177 108.4(16) . . ?
C176 C171 C177 131.5(16) . . ?
C171 C172 H172 120.0 . . ?
C171 C172 C173 120.0 . . ?
C173 C172 H172 120.0 . . ?
C172 C173 H173 120.0 . . ?
C174 C173 C172 120.0 . . ?
C174 C173 H173 120.0 . . ?
C173 C174 H174 120.0 . . ?
C173 C174 C175 120.0 . . ?
C175 C174 H174 120.0 . . ?
C174 C175 H175 120.0 . . ?
C176 C175 C174 120.0 . . ?
C176 C175 H175 120.0 . . ?
C171 C176 H176 120.0 . . ?
C175 C176 C171 120.0 . . ?
C175 C176 H176 120.0 . . ?
C171 C177 H17D 109.5 . . ?
C171 C177 H17E 109.5 . . ?
C171 C177 H17F 109.5 . . ?
H17D C177 H17E 109.5 . . ?
H17D C177 H17F 109.5 . . ?
H17E C177 H17F 109.5 . . ?
C232 C231 C234 25(4) . . ?
C232 C231 C235 102(6) . . ?
C235 C231 C234 86(4) . . ?
C231 C232 C234 137(6) . . ?
C231 C232 C235 46(4) . . ?
C234 C232 C235 103(3) . . ?
C235 C233 C234 174(4) 2 . ?
C232 C234 C231 17(2) . . ?
C232 C234 C233 112(3) . . ?
C233 C234 C231 98(2) . . ?
C231 C235 C232 32(3) . . ?
C233 C235 C231 170(6) 2 . ?
C233 C235 C232 148(5) 2 . ?
C42A C41A C46A 120.0 . . ?
C42A C41A C47A 121(2) . . ?
C46A C41A C47A 118(2) . . ?
C41A C42A H42G 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C43A C42A H42G 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C41A C46A H46G 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C45A C46A H46G 120.0 . . ?
C41A C47A H47D 109.4 . . ?
C41A C47A H47E 109.5 . . ?
C41A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C242 C241 C246 120.0 . . ?
C242 C241 C247 121.0(18) . . ?
C246 C241 C247 118.6(19) . . ?
C241 C242 H242 120.0 . . ?
C241 C242 C243 120.0 . . ?
C243 C242 H242 120.0 . . ?
C242 C243 H243 120.0 . . ?
C244 C243 C242 120.0 . . ?
C244 C243 H243 120.0 . . ?
C243 C244 H244 120.0 . . ?
C245 C244 C243 120.0 . . ?
C245 C244 H244 120.0 . . ?
C244 C245 H245 120.0 . . ?
C246 C245 C244 120.0 . . ?
C246 C245 H245 120.0 . . ?
C241 C246 H246 120.0 . . ?
C245 C246 C241 120.0 . . ?
C245 C246 H246 120.0 . . ?
C241 C247 H24A 109.4 . . ?
C241 C247 H24B 109.5 . . ?
C241 C247 H24C 109.5 . . ?
H24A C247 H24B 109.5 . . ?
H24A C247 H24C 109.5 . . ?
H24B C247 H24C 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
Cu1 Cu12 2.7055(9) . ?
Cu1 Cu13 2.6902(9) . ?
Cu1 O2 1.844(3) . ?
Cu1 O3 1.842(3) . ?
Cu2 Cu14 2.6469(9) . ?
Cu2 Cu15 2.7509(9) . ?
Cu2 O4 1.840(3) . ?
Cu2 O5 1.839(3) . ?
Cu3 Cu16 2.6798(10) . ?
Cu3 Cu17 2.7047(9) . ?
Cu3 O6 1.842(4) . ?
Cu3 O7 1.838(4) . ?
Cu4 Cu18 2.6985(9) . ?
Cu4 Cu19 2.6745(9) . ?
Cu4 O8 1.833(3) . ?
Cu4 O9 1.839(3) . ?
Cu5 Cu11 2.6814(10) . ?
Cu5 Cu20 2.7109(9) . ?
Cu5 O1 1.829(4) . ?
Cu5 O10 1.846(4) . ?
Cu6 Cu12 2.6837(9) . ?
Cu6 Cu13 2.7178(9) . ?
Cu6 O12 1.839(4) . ?
Cu6 O13 1.849(3) . ?
Cu7 Cu14 2.7437(8) . ?
Cu7 Cu15 2.6357(9) . ?
Cu7 O14 1.845(3) . ?
Cu7 O15 1.840(3) . ?
Cu8 Cu16 2.7147(10) . ?
Cu8 Cu17 2.6789(10) . ?
Cu8 O16 1.838(4) . ?
Cu8 O17 1.839(4) . ?
Cu9 Cu18 2.6714(9) . ?
Cu9 Cu19 2.7143(9) . ?
Cu9 O18 1.830(3) . ?
Cu9 O19 1.834(3) . ?
Cu10 Cu11 2.6772(9) . ?
Cu10 Cu20 2.6877(10) . ?
Cu10 O11 1.839(4) . ?
Cu10 O20 1.845(4) . ?
Cu11 Cu12 2.6285(9) . ?
Cu11 O1 1.846(4) . ?
Cu11 O11 1.845(4) . ?
Cu12 O2 1.850(4) . ?
Cu12 O12 1.866(4) . ?
Cu13 Cu14 2.6584(8) . ?
Cu13 O3 1.858(4) . ?
Cu13 O13 1.852(4) . ?
Cu14 O4 1.858(4) . ?
Cu14 O14 1.846(4) . ?
Cu15 Cu16 2.6551(9) . ?
Cu15 O5 1.853(4) . ?
Cu15 O15 1.852(4) . ?
Cu16 O6 1.846(4) . ?
Cu16 O16 1.857(4) . ?
Cu17 Cu18 2.6266(9) . ?
Cu17 O7 1.859(4) . ?
Cu17 O17 1.861(4) . ?
Cu18 O8 1.846(4) . ?
Cu18 O18 1.846(4) . ?
Cu19 Cu20 2.6598(9) . ?
Cu19 O9 1.859(4) . ?
Cu19 O19 1.847(4) . ?
Cu20 O10 1.849(4) . ?
Cu20 O20 1.869(4) . ?
Si1 N1 1.733(4) . ?
Si1 O1 1.631(4) . ?
Si1 O2 1.632(4) . ?
Si1 C10 1.848(6) . ?
Si2 N2 1.716(5) . ?
Si2 O3 1.633(4) . ?
Si2 O4 1.629(3) . ?
Si2 C20 1.862(6) . ?
Si3 N3 1.726(5) . ?
Si3 O5 1.630(4) . ?
Si3 O6 1.636(4) . ?
Si3 C30 1.855(6) . ?
Si4 N4 1.729(5) . ?
Si4 O7 1.623(4) . ?
Si4 O8 1.633(4) . ?
Si4 C40 1.862(6) . ?
Si5 N5 1.720(5) . ?
Si5 O9 1.634(4) . ?
Si5 O10 1.630(4) . ?
Si5 C50 1.858(6) . ?
Si6 N6 1.727(5) . ?
Si6 O11 1.636(4) . ?
Si6 O12 1.627(4) . ?
Si6 C60 1.857(6) . ?
Si7 N7 1.726(5) . ?
Si7 O13 1.638(3) . ?
Si7 O14 1.633(4) . ?
Si7 C70 1.849(6) . ?
Si8 N8 1.726(5) . ?
Si8 O15 1.633(4) . ?
Si8 O16 1.630(4) . ?
Si8 C80 1.861(6) . ?
Si9 N9 1.730(4) . ?
Si9 O17 1.628(4) . ?
Si9 O18 1.629(4) . ?
Si9 C90 1.862(6) . ?
Si10 N10 1.724(4) . ?
Si10 O19 1.631(4) . ?
Si10 O20 1.630(3) . ?
Si10 C100 1.862(6) . ?
Si11 N1 1.750(5) . ?
Si11 C17 1.873(7) . ?
Si11 C18 1.852(6) . ?
Si11 C19 1.864(7) . ?
Si12 N2 1.758(5) . ?
Si12 C27 1.855(8) . ?
Si12 C28 1.869(8) . ?
Si12 C29 1.861(7) . ?
Si13 N3 1.749(5) . ?
Si13 C37 1.870(7) . ?
Si13 C38 1.852(7) . ?
Si13 C39 1.878(7) . ?
Si14 N4 1.756(5) . ?
Si14 C47 1.870(7) . ?
Si14 C48 1.858(7) . ?
Si14 C49 1.857(6) . ?
Si15 N5 1.758(5) . ?
Si15 C57 1.851(6) . ?
Si15 C58 1.859(7) . ?
Si15 C59 1.859(6) . ?
Si16 N6 1.752(5) . ?
Si16 C67 1.869(7) . ?
Si16 C68 1.853(8) . ?
Si16 C69 1.864(6) . ?
Si17 N7 1.743(5) . ?
Si17 C77 1.855(7) . ?
Si17 C78 1.867(7) . ?
Si17 C79 1.867(6) . ?
Si18 N8 1.743(5) . ?
Si18 C87 1.867(7) . ?
Si18 C88 1.864(6) . ?
Si18 C89 1.863(8) . ?
Si19 N9 1.758(5) . ?
Si19 C97 1.871(6) . ?
Si19 C98 1.872(7) . ?
Si19 C99 1.870(7) . ?
Si20 N10 1.760(4) . ?
Si20 C107 1.850(6) . ?
Si20 C108 1.869(6) . ?
Si20 C109 1.848(6) . ?
N1 C11 1.458(7) . ?
N2 C21 1.474(6) . ?
N3 C31 1.452(7) . ?
N4 C41 1.454(7) . ?
N5 C51 1.451(6) . ?
N6 C61 1.453(7) . ?
N7 C71 1.460(7) . ?
N8 C81 1.457(6) . ?
N9 C91 1.450(7) . ?
N10 C101 1.464(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.398(8) . ?
C11 C16 1.411(8) . ?
C12 C13 1.400(8) . ?
C12 C121 1.516(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.363(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(9) . ?
C16 C161 1.499(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.400(8) . ?
C21 C26 1.404(8) . ?
C22 C23 1.400(8) . ?
C22 C221 1.520(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.363(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(7) . ?
C26 C261 1.506(8) . ?
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 C32 1.414(8) . ?
C31 C36 1.414(7) . ?
C32 C33 1.385(8) . ?
C32 C321 1.523(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.353(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(8) . ?
C36 C361 1.522(8) . ?
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 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.408(8) . ?
C41 C46 1.405(8) . ?
C42 C43 1.389(8) . ?
C42 C421 1.506(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.347(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.393(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.406(8) . ?
C46 C461 1.520(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.401(8) . ?
C51 C56 1.413(8) . ?
C52 C53 1.394(8) . ?
C52 C521 1.526(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.349(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.400(8) . ?
C56 C561 1.516(9) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
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 . ?
C61 C62 1.413(7) . ?
C61 C66 1.401(8) . ?
C62 C63 1.374(9) . ?
C62 C621 1.532(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.362(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.391(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.380(8) . ?
C66 C661 1.511(7) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.413(7) . ?
C71 C76 1.402(8) . ?
C72 C73 1.405(8) . ?
C72 C721 1.500(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.355(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.363(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.399(8) . ?
C76 C761 1.532(8) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.418(9) . ?
C81 C86 1.399(9) . ?
C82 C83 1.393(8) . ?
C82 C821 1.512(9) . ?
C83 H83 0.9500 . ?
C83 C84 1.367(10) . ?
C84 H84 0.9500 . ?
C84 C85 1.371(10) . ?
C85 H85 0.9500 . ?
C85 C86 1.399(8) . ?
C86 C861 1.499(9) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.406(8) . ?
C91 C96 1.417(7) . ?
C92 C93 1.388(8) . ?
C92 C921 1.510(8) . ?
C93 H93 0.9500 . ?
C93 C94 1.381(9) . ?
C94 H94 0.9500 . ?
C94 C95 1.363(9) . ?
C95 H95 0.9500 . ?
C95 C96 1.385(8) . ?
C96 C961 1.512(8) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 C102 1.411(8) . ?
C101 C106 1.399(8) . ?
C102 C103 1.398(7) . ?
C102 C114 1.511(8) . ?
C103 H103 0.9500 . ?
C103 C104 1.376(10) . ?
C104 H104 0.9500 . ?
C104 C105 1.381(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.396(8) . ?
C106 C111 1.516(9) . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C109 H10O 0.9800 . ?
C111 H111 1.0000 . ?
C111 C112 1.524(11) . ?
C111 C113 1.527(10) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H114 1.0000 . ?
C114 C115 1.530(8) . ?
C114 C116 1.520(8) . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C121 H121 1.0000 . ?
C121 C122 1.520(9) . ?
C121 C123 1.532(8) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C161 H161 1.0000 . ?
C161 C162 1.534(8) . ?
C161 C163 1.538(9) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C221 H221 1.0000 . ?
C221 C222 1.541(12) . ?
C221 C223 1.537(11) . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C261 H261 1.0000 . ?
C261 C262 1.507(9) . ?
C261 C263 1.523(9) . ?
C262 H26A 0.9800 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C263 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C321 H321 1.0000 . ?
C321 C322 1.534(9) . ?
C321 C323 1.517(9) . ?
C322 H32A 0.9800 . ?
C322 H32B 0.9800 . ?
C322 H32C 0.9800 . ?
C323 H32D 0.9800 . ?
C323 H32E 0.9800 . ?
C323 H32F 0.9800 . ?
C361 H361 1.0000 . ?
C361 C362 1.534(8) . ?
C361 C363 1.539(8) . ?
C362 H36A 0.9800 . ?
C362 H36B 0.9800 . ?
C362 H36C 0.9800 . ?
C363 H36D 0.9800 . ?
C363 H36E 0.9800 . ?
C363 H36F 0.9800 . ?
C421 H421 1.0000 . ?
C421 C422 1.520(10) . ?
C421 C423 1.550(10) . ?
C422 H42A 0.9800 . ?
C422 H42B 0.9800 . ?
C422 H42C 0.9800 . ?
C423 H42D 0.9800 . ?
C423 H42E 0.9800 . ?
C423 H42F 0.9800 . ?
C461 H461 1.0000 . ?
C461 C462 1.517(9) . ?
C461 C463 1.527(8) . ?
C462 H46A 0.9800 . ?
C462 H46B 0.9800 . ?
C462 H46C 0.9800 . ?
C463 H46D 0.9800 . ?
C463 H46E 0.9800 . ?
C463 H46F 0.9800 . ?
C521 H521 1.0000 . ?
C521 C522 1.535(9) . ?
C521 C523 1.545(10) . ?
C522 H52A 0.9800 . ?
C522 H52B 0.9800 . ?
C522 H52C 0.9800 . ?
C523 H52D 0.9800 . ?
C523 H52E 0.9800 . ?
C523 H52F 0.9800 . ?
C561 H561 1.0000 . ?
C561 C562 1.530(9) . ?
C561 C563 1.517(9) . ?
C562 H56A 0.9800 . ?
C562 H56B 0.9800 . ?
C562 H56C 0.9800 . ?
C563 H56D 0.9800 . ?
C563 H56E 0.9800 . ?
C563 H56F 0.9800 . ?
C621 H621 1.0000 . ?
C621 C622 1.537(10) . ?
C621 C623 1.518(9) . ?
C622 H62A 0.9800 . ?
C622 H62B 0.9800 . ?
C622 H62C 0.9800 . ?
C623 H62D 0.9800 . ?
C623 H62E 0.9800 . ?
C623 H62F 0.9800 . ?
C661 H661 1.0000 . ?
C661 C662 1.526(9) . ?
C661 C663 1.525(9) . ?
C662 H66A 0.9800 . ?
C662 H66B 0.9800 . ?
C662 H66C 0.9800 . ?
C663 H66D 0.9800 . ?
C663 H66E 0.9800 . ?
C663 H66F 0.9800 . ?
C721 H721 1.0000 . ?
C721 C722 1.530(9) . ?
C721 C723 1.544(9) . ?
C722 H72A 0.9800 . ?
C722 H72B 0.9800 . ?
C722 H72C 0.9800 . ?
C723 H72D 0.9800 . ?
C723 H72E 0.9800 . ?
C723 H72F 0.9800 . ?
C761 H761 1.0000 . ?
C761 C762 1.536(9) . ?
C761 C763 1.534(9) . ?
C762 H76A 0.9800 . ?
C762 H76B 0.9800 . ?
C762 H76C 0.9800 . ?
C763 H76D 0.9800 . ?
C763 H76E 0.9800 . ?
C763 H76F 0.9800 . ?
C821 H821 1.0000 . ?
C821 C822 1.516(10) . ?
C821 C823 1.537(10) . ?
C822 H82A 0.9800 . ?
C822 H82B 0.9800 . ?
C822 H82C 0.9800 . ?
C823 H82D 0.9800 . ?
C823 H82E 0.9800 . ?
C823 H82F 0.9800 . ?
C861 H861 1.0000 . ?
C861 C862 1.548(9) . ?
C861 C863 1.534(10) . ?
C862 H86A 0.9800 . ?
C862 H86B 0.9800 . ?
C862 H86C 0.9800 . ?
C863 H86D 0.9800 . ?
C863 H86E 0.9800 . ?
C863 H86F 0.9800 . ?
C921 H921 1.0000 . ?
C921 C922 1.515(8) . ?
C921 C923 1.553(8) . ?
C922 H92A 0.9800 . ?
C922 H92B 0.9800 . ?
C922 H92C 0.9800 . ?
C923 H92D 0.9800 . ?
C923 H92E 0.9800 . ?
C923 H92F 0.9800 . ?
C961 H961 1.0000 . ?
C961 C962 1.540(8) . ?
C961 C963 1.531(9) . ?
C962 H96A 0.9800 . ?
C962 H96B 0.9800 . ?
C962 H96C 0.9800 . ?
C963 H96D 0.9800 . ?
C963 H96E 0.9800 . ?
C963 H96F 0.9800 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C131 C137 1.27(2) . ?
C132 H132 0.9500 . ?
C132 C133 1.3900 . ?
C133 H133 0.9500 . ?
C133 C134 1.3900 . ?
C134 H134 0.9500 . ?
C134 C135 1.3900 . ?
C135 H135 0.9500 . ?
C135 C136 1.3900 . ?
C136 H136 0.9500 . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C141 C142 1.3900 . ?
C141 C146 1.3900 . ?
C141 C147 1.394(15) . ?
C142 H142 0.9500 . ?
C142 C143 1.3900 . ?
C143 H143 0.9500 . ?
C143 C144 1.3900 . ?
C144 H144 0.9500 . ?
C144 C145 1.3900 . ?
C145 H145 0.9500 . ?
C145 C146 1.3900 . ?
C146 H146 0.9500 . ?
C147 H14A 0.9800 . ?
C147 H14B 0.9800 . ?
C147 H14C 0.9800 . ?
C151 C152 1.3900 . ?
C151 C156 1.3900 . ?
C151 C157 1.48(2) . ?
C152 H152 0.9500 . ?
C152 C153 1.3900 . ?
C153 H153 0.9500 . ?
C153 C154 1.3900 . ?
C154 H154 0.9500 . ?
C154 C155 1.3900 . ?
C155 H155 0.9500 . ?
C155 C156 1.3900 . ?
C156 H156 0.9500 . ?
C157 H15A 0.9800 . ?
C157 H15B 0.9800 . ?
C157 H15C 0.9800 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C51A C57A 1.45(3) . ?
C52A H52G 0.9500 . ?
C52A C53A 1.3900 . ?
C53A H53A 0.9500 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9500 . ?
C54A C55A 1.3900 . ?
C55A H55A 0.9500 . ?
C55A C56A 1.3900 . ?
C56A H56G 0.9500 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C181 C182 1.3900 . ?
C181 C186 1.3900 . ?
C181 C187 1.14(3) . ?
C182 H182 0.9500 . ?
C182 C183 1.3900 . ?
C183 H183 0.9500 . ?
C183 C184 1.3900 . ?
C184 H184 0.9500 . ?
C184 C185 1.3900 . ?
C185 H185 0.9500 . ?
C185 C186 1.3900 . ?
C186 H186 0.9500 . ?
C187 H18D 0.9800 . ?
C187 H18E 0.9800 . ?
C187 H18F 0.9800 . ?
C191 C192 1.3900 . ?
C191 C196 1.3900 . ?
C191 C197 1.433(11) . ?
C192 H192 0.9500 . ?
C192 C193 1.3900 . ?
C193 H193 0.9500 . ?
C193 C194 1.3900 . ?
C194 H194 0.9500 . ?
C194 C195 1.3900 . ?
C195 H195 0.9500 . ?
C195 C196 1.3900 . ?
C196 H196 0.9500 . ?
C197 H19D 0.9800 . ?
C197 H19E 0.9800 . ?
C197 H19F 0.9800 . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C201 C207 1.29(2) . ?
C202 H202 0.9500 . ?
C202 C203 1.3900 . ?
C203 H203 0.9500 . ?
C203 C204 1.3900 . ?
C204 H204 0.9500 . ?
C204 C205 1.3900 . ?
C205 H205 0.9500 . ?
C205 C206 1.3900 . ?
C206 H206 0.9500 . ?
C207 H20D 0.9800 . ?
C207 H20E 0.9800 . ?
C207 H20F 0.9800 . ?
C211 C212 1.57(4) 2_666 ?
C211 C214 1.18(4) . ?
C211 C215 1.30(3) 2_666 ?
C211 C215 1.54(3) . ?
C212 C211 1.57(4) 2_666 ?
C212 C213 1.19(4) . ?
C212 C215 1.24(4) . ?
C213 C214 1.41(4) . ?
C213 C215 1.27(3) . ?
C214 C215 1.21(4) . ?
C215 C211 1.30(3) 2_666 ?
C215 C215 1.68(6) 2_666 ?
C71A C72A 1.3900 . ?
C71A C76A 1.3900 . ?
C71A C77A 1.37(3) . ?
C72A H72G 0.9500 . ?
C72A C73A 1.3900 . ?
C73A H73A 0.9500 . ?
C73A C74A 1.3900 . ?
C74A H74A 0.9500 . ?
C74A C75A 1.3900 . ?
C75A H75A 0.9500 . ?
C75A C76A 1.3900 . ?
C76A H76G 0.9500 . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C171 C172 1.3900 . ?
C171 C176 1.3900 . ?
C171 C177 1.56(3) . ?
C172 H172 0.9500 . ?
C172 C173 1.3900 . ?
C173 H173 0.9500 . ?
C173 C174 1.3900 . ?
C174 H174 0.9500 . ?
C174 C175 1.3900 . ?
C175 H175 0.9500 . ?
C175 C176 1.3900 . ?
C176 H176 0.9500 . ?
C177 H17D 0.9800 . ?
C177 H17E 0.9800 . ?
C177 H17F 0.9800 . ?
C231 C232 0.86(5) . ?
C231 C234 1.97(5) . ?
C231 C235 1.16(6) . ?
C232 C234 1.24(4) . ?
C232 C235 1.59(6) . ?
C233 C234 1.39(3) . ?
C233 C235 1.08(5) 2 ?
C235 C233 1.08(5) 2 ?
C41A C42A 1.3900 . ?
C41A C46A 1.3900 . ?
C41A C47A 1.58(5) . ?
C42A H42G 0.9500 . ?
C42A C43A 1.3900 . ?
C43A H43A 0.9500 . ?
C43A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
C44A C45A 1.3900 . ?
C45A H45A 0.9500 . ?
C45A C46A 1.3900 . ?
C46A H46G 0.9500 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C241 C242 1.3900 . ?
C241 C246 1.3900 . ?
C241 C247 1.57(3) . ?
C242 H242 0.9500 . ?
C242 C243 1.3900 . ?
C243 H243 0.9500 . ?
C243 C244 1.3900 . ?
C244 H244 0.9500 . ?
C244 C245 1.3900 . ?
C245 H245 0.9500 . ?
C245 C246 1.3900 . ?
C246 H246 0.9500 . ?
C247 H24A 0.9800 . ?
C247 H24B 0.9800 . ?
C247 H24C 0.9800 . ?
