#------------------------------------------------------------------------------
#$Date: 2022-10-05 17:31:13 +0300 (Wed, 05 Oct 2022) $
#$Revision: 278361 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711412.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_7711412
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, C6 H14, 0.5(C H2 Cl2), C6 H6'
_chemical_formula_sum            'C172.5 H311 Cl Cu20 N10 O20 Si20'
_chemical_formula_weight         4713.34
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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
_cell_angle_beta                 101.029(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9559(4)
_cell_length_b                   34.2763(8)
_cell_length_c                   39.5585(10)
_cell_measurement_reflns_used    738
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0584
_cell_measurement_theta_min      2.7800
_cell_volume                     23897.1(10)
_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  0.0763
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            132647
_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         2.689
_diffrn_source                   'Enhanced (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  0.7261
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             9812
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2331
_refine_ls_number_reflns         46860
_refine_ls_number_restraints     434
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0557P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29991
_reflns_number_total             46860
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01018f2.cif
_cod_data_source_block           wjj-111130
_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_formula_sum        'C172.50 H311 Cl Cu20 N10 O20 Si20'
_cod_database_code               7711412
_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   0.726
_shelx_estimated_absorpt_t_min   0.600
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11A-C12A = C12A-C13A = C13A-C14A = C14A-C15A = C15A-C16A
 1.55 with sigma of 0.05
 C21A-C22A = C22A-C23A = C23A-C24A = C24A-C25A = C25A-C26A
 1.55 with sigma of 0.05
 C1-Cl1 = C1-Cl2 = C1C-Cl1A = C1C-Cl2A
 1.75 with sigma of 0.05
3. Rigid bond restraints
 Si15, C57, C58, C59, Si5A, C57A, C58A, C59A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si20, C107, C108, C109, Si2A, C07A, C08A, C09A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C110, C111, C112, C113, C114, C115
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Si15 \\sim C57 \\sim C58 \\sim C59 \\sim Si5A \\sim C57A \\sim C58A \\sim C59A:
within 8A with sigma of 0.02 and sigma for terminal atoms of 0.02
Si20 \\sim C107 \\sim C108 \\sim C109 \\sim Si2A \\sim C07A \\sim C08A \\sim
C09A: within 8A with sigma of 0.02 and sigma for terminal atoms of 0.02
C110 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115: within 6A with
sigma of 0.02 and sigma for terminal atoms of 0.02
5. Others
 Sof(Si5A)=Sof(C57A)=Sof(H57D)=Sof(H57E)=Sof(H57F)=Sof(C58A)=Sof(H58D)=
 Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=1-FVAR(1)
 Sof(Si15)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C58)=Sof(H58A)=Sof(H58B)=
 Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(1)
 Sof(Si2A)=Sof(C07A)=Sof(H07A)=Sof(H07B)=Sof(H07C)=Sof(C08A)=Sof(H08A)=
 Sof(H08B)=Sof(H08C)=Sof(C09A)=Sof(H09A)=Sof(H09B)=Sof(H09C)=1-FVAR(2)
 Sof(Si20)=Sof(C107)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C108)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=Sof(C109)=Sof(H10G)=Sof(H10H)=Sof(H10I)=FVAR(2)
 Fixed Sof: C11A(0.5) H11M(0.5) H11N(0.5) H11O(0.5) C12A(0.5) H12G(0.5)
 H12H(0.5) C13A(0.5) H13A(0.5) H13B(0.5) C14A(0.5) H14A(0.5) H14B(0.5)
 C15A(0.5) H15A(0.5) H15B(0.5) C16A(0.5) H16G(0.5) H16H(0.5) H16I(0.5)
 Cl1(0.25) Cl2(0.25) C1(0.25) H1C(0.25) H1D(0.25) Cl1A(0.25) Cl2A(0.25)
 C1C(0.25) H1CA(0.25) H1CB(0.25) C21A(0.5) H21A(0.5) H21B(0.5) H21C(0.5)
 C22A(0.5) H22G(0.5) H22H(0.5) C24A(0.5) H24A(0.5) H24B(0.5) C23A(0.5)
 H23A(0.5) H23B(0.5) C25A(0.5) H25A(0.5) H25B(0.5) C26A(0.5) H26G(0.5)
 H26H(0.5) H26I(0.5) C1A(0.5) H1A(0.5) C2A(0.5) H2A(0.5) C3A(0.5) H3A(0.5)
 C4A(0.5) H4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) H6A(0.5) C1B(0.5) H1B(0.5)
 C2B(0.5) H2B(0.5) C3B(0.5) H3B(0.5) C4B(0.5) H4B(0.5) C5B(0.5) H5B(0.5)
 C6B(0.5) H6B(0.5)
6.a Ternary CH refined with riding coordinates:
 C110(H110), C113(H113), 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)
6.b Secondary CH2 refined with riding coordinates:
 C12A(H12G,H12H), C13A(H13A,H13B), C14A(H14A,H14B), C15A(H15A,H15B), C1(H1C,
 H1D), C1C(H1CA,H1CB), C22A(H22G,H22H), C24A(H24A,H24B), C23A(H23A,H23B),
 C25A(H25A,H25B)
6.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), C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A),
 C1B(H1B), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B)
6.d Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A), C1B(C2B,C3B,C4B,C5B,C6B)
6.e Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C57A(H57D,H57E,
 H57F), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C107(H10A,H10B,H10C),
 C108(H10D,H10E,H10F), C109(H10G,H10H,H10I), C07A(H07A,H07B,H07C), C08A(H08A,
 H08B,H08C), C09A(H09A,H09B,H09C), C10(H10J,H10K,H10L), C17(H17A,H17B,H17C),
 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),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C60(H60A,H60B,H60C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C77(H77A,H77B,H77C), 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(H10M,H10N,H10O), C111(H11A,H11B,H11C),
 C112(H11D,H11E,H11F), C114(H11G,H11H,H11I), C115(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), C11A(H11M,H11N,H11O), C16A(H16G,H16H,H16I), C21A(H21A,H21B,H21C),
 C26A(H26G,H26H,H26I)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.25344(3) 0.87950(2) 0.13849(2) 0.03118(16) Uani 1 1 d . . . . .
Cu2 Cu 0.26616(3) 0.76833(2) 0.24476(2) 0.02618(14) Uani 1 1 d . . . . .
Cu3 Cu 0.18025(3) 0.63058(2) 0.17896(2) 0.02577(14) Uani 1 1 d . . . . .
Cu4 Cu 0.10849(3) 0.65760(2) 0.03169(2) 0.02859(15) Uani 1 1 d . . . . .
Cu5 Cu 0.15929(3) 0.80723(2) 0.00564(2) 0.03241(16) Uani 1 1 d . . . . .
Cu6 Cu 0.46339(3) 0.85744(2) 0.13490(2) 0.03221(16) Uani 1 1 d . . . . .
Cu7 Cu 0.47481(3) 0.75142(2) 0.23857(2) 0.02800(15) Uani 1 1 d . . . . .
Cu8 Cu 0.38799(3) 0.60779(2) 0.17165(2) 0.02496(14) Uani 1 1 d . . . . .
Cu9 Cu 0.31481(3) 0.63274(2) 0.02450(2) 0.02723(15) Uani 1 1 d . . . . .
Cu10 Cu 0.36857(3) 0.78273(2) 0.00217(2) 0.03050(15) Uani 1 1 d . . . . .
Cu11 Cu 0.33947(4) 0.87387(2) 0.08902(2) 0.03632(17) Uani 1 1 d . . . . .
Cu12 Cu 0.37739(3) 0.86557(2) 0.18490(2) 0.02944(15) Uani 1 1 d . . . . .
Cu13 Cu 0.38429(3) 0.81320(2) 0.23490(2) 0.02813(15) Uani 1 1 d . . . . .
Cu14 Cu 0.35872(3) 0.70665(2) 0.25074(2) 0.02756(15) Uani 1 1 d . . . . .
Cu15 Cu 0.31910(3) 0.63919(2) 0.21959(2) 0.02631(14) Uani 1 1 d . . . . .
Cu16 Cu 0.24982(3) 0.59793(2) 0.13174(2) 0.02670(15) Uani 1 1 d . . . . .
Cu17 Cu 0.21666(3) 0.61158(2) 0.06535(2) 0.02962(15) Uani 1 1 d . . . . .
Cu18 Cu 0.20536(3) 0.67732(2) -0.01052(2) 0.02895(15) Uani 1 1 d . . . . .
Cu19 Cu 0.22953(3) 0.75166(2) -0.02341(2) 0.02926(15) Uani 1 1 d . . . . .
Cu20 Cu 0.29722(4) 0.83859(2) 0.03005(2) 0.03628(17) Uani 1 1 d . . . . .
Si1 Si 0.22816(7) 0.85172(4) 0.21118(4) 0.0266(3) Uani 1 1 d . . . . .
Si2 Si 0.18820(7) 0.68697(4) 0.24114(4) 0.0234(3) Uani 1 1 d . . . . .
Si3 Si 0.08298(7) 0.62230(4) 0.10294(4) 0.0265(3) Uani 1 1 d . . . . .
Si4 Si 0.06619(7) 0.73151(4) -0.01494(4) 0.0272(3) Uani 1 1 d . . . . .
Si5 Si 0.16576(8) 0.87043(5) 0.06315(4) 0.0350(4) Uani 1 1 d . . . . .
Si6 Si 0.53432(7) 0.82852(4) 0.21006(4) 0.0257(3) Uani 1 1 d . . . . .
Si7 Si 0.48814(7) 0.66062(4) 0.22705(4) 0.0248(3) Uani 1 1 d . . . . .
Si8 Si 0.38589(7) 0.59075(4) 0.09423(3) 0.0242(3) Uani 1 1 d . . . . .
Si9 Si 0.36672(7) 0.69616(4) -0.02213(4) 0.0260(3) Uani 1 1 d . . . . .
Si10 Si 0.47088(8) 0.84087(4) 0.05612(4) 0.0318(3) Uani 1 1 d . . . . .
Si11 Si 0.21981(9) 0.93697(4) 0.23228(4) 0.0363(4) Uani 1 1 d . . . . .
Si12 Si 0.19799(8) 0.68562(5) 0.31927(4) 0.0328(4) Uani 1 1 d . . . . .
Si13 Si -0.04056(9) 0.57535(6) 0.05693(4) 0.0506(5) Uani 1 1 d . . . . .
Si14 Si 0.01411(8) 0.75694(4) -0.08944(4) 0.0305(3) Uani 1 1 d . . . . .
Si15 Si 0.0097(12) 0.9094(7) 0.0430(6) 0.090(4) Uani 0.41(2) 1 d . U P A 2
C57 C -0.0340(14) 0.8671(8) 0.0142(8) 0.088(4) Uani 0.41(2) 1 d . U P A 2
H57A H 0.0030 0.8573 0.0009 0.132 Uiso 0.41(2) 1 calc GR . P A 2
H57B H -0.0794 0.8762 -0.0017 0.132 Uiso 0.41(2) 1 calc GR . P A 2
H57C H -0.0479 0.8460 0.0285 0.132 Uiso 0.41(2) 1 calc GR . P A 2
C58 C -0.0349(14) 0.9536(8) 0.0205(8) 0.087(4) Uani 0.41(2) 1 d . U P A 2
H58A H -0.0330 0.9520 -0.0040 0.130 Uiso 0.41(2) 1 calc GR . P A 2
H58B H -0.0073 0.9769 0.0304 0.130 Uiso 0.41(2) 1 calc GR . P A 2
H58C H -0.0878 0.9553 0.0233 0.130 Uiso 0.41(2) 1 calc GR . P A 2
C59 C -0.0180(13) 0.9068(8) 0.0866(7) 0.085(4) Uani 0.41(2) 1 d . U P A 2
H59A H 0.0059 0.9283 0.1010 0.127 Uiso 0.41(2) 1 calc GR . P A 2
H59B H -0.0011 0.8819 0.0976 0.127 Uiso 0.41(2) 1 calc GR . P A 2
H59C H -0.0733 0.9088 0.0839 0.127 Uiso 0.41(2) 1 calc GR . P A 2
Si5A Si 0.0200(6) 0.9188(4) 0.0517(4) 0.069(3) Uani 0.59(2) 1 d . U P A 1
C57A C -0.0442(9) 0.8796(6) 0.0282(6) 0.088(4) Uani 0.59(2) 1 d . U P A 1
H57D H -0.0343 0.8767 0.0048 0.131 Uiso 0.59(2) 1 calc GR . P A 1
H57E H -0.0973 0.8871 0.0270 0.131 Uiso 0.59(2) 1 calc GR . P A 1
H57F H -0.0342 0.8548 0.0405 0.131 Uiso 0.59(2) 1 calc GR . P A 1
C58A C 0.0105(10) 0.9213(6) 0.0986(5) 0.089(4) Uani 0.59(2) 1 d . U P A 1
H58D H 0.0381 0.9441 0.1095 0.133 Uiso 0.59(2) 1 calc GR . P A 1
H58E H 0.0316 0.8976 0.1106 0.133 Uiso 0.59(2) 1 calc GR . P A 1
H58F H -0.0433 0.9236 0.1000 0.133 Uiso 0.59(2) 1 calc GR . P A 1
C59A C -0.0108(10) 0.9678(6) 0.0333(6) 0.089(4) Uani 0.59(2) 1 d . U P A 1
H59D H 0.0201 0.9882 0.0467 0.133 Uiso 0.59(2) 1 calc GR . P A 1
H59E H -0.0643 0.9720 0.0342 0.133 Uiso 0.59(2) 1 calc GR . P A 1
H59F H -0.0042 0.9690 0.0093 0.133 Uiso 0.59(2) 1 calc GR . P A 1
Si16 Si 0.59257(8) 0.86272(5) 0.28222(4) 0.0341(4) Uani 1 1 d . . . . .
Si17 Si 0.61059(9) 0.66789(5) 0.29124(4) 0.0448(4) Uani 1 1 d . . . . .
Si18 Si 0.50618(8) 0.54320(4) 0.06622(4) 0.0300(3) Uani 1 1 d . . . . .
Si19 Si 0.33807(8) 0.64350(5) -0.08606(4) 0.0348(4) Uani 1 1 d . . . . .
Si20 Si 0.4669(9) 0.9125(4) 0.0091(4) 0.088(3) Uani 0.400(10) 1 d . U P B 2
C107 C 0.5333(14) 0.9477(8) -0.0068(8) 0.089(4) Uani 0.400(10) 1 d . U P B 2
H10A H 0.5707 0.9331 -0.0168 0.133 Uiso 0.400(10) 1 calc GR . P B 2
H10B H 0.5596 0.9635 0.0125 0.133 Uiso 0.400(10) 1 calc GR . P B 2
H10C H 0.5042 0.9648 -0.0244 0.133 Uiso 0.400(10) 1 calc GR . P B 2
C108 C 0.4014(13) 0.8968(7) -0.0295(7) 0.093(4) Uani 0.400(10) 1 d . U P B 2
H10D H 0.3561 0.8854 -0.0230 0.139 Uiso 0.400(10) 1 calc GR . P B 2
H10E H 0.4261 0.8772 -0.0416 0.139 Uiso 0.400(10) 1 calc GR . P B 2
H10F H 0.3868 0.9193 -0.0446 0.139 Uiso 0.400(10) 1 calc GR . P B 2
C109 C 0.4082(13) 0.9418(6) 0.0354(6) 0.089(4) Uani 0.400(10) 1 d . U P B 2
H10G H 0.3607 0.9280 0.0360 0.133 Uiso 0.400(10) 1 calc GR . P B 2
H10H H 0.3968 0.9675 0.0248 0.133 Uiso 0.400(10) 1 calc GR . P B 2
H10I H 0.4369 0.9450 0.0589 0.133 Uiso 0.400(10) 1 calc GR . P B 2
Si2A Si 0.4870(4) 0.9205(2) 0.0232(2) 0.071(2) Uani 0.600(10) 1 d . U P B 1
C07A C 0.5638(9) 0.9444(5) 0.0049(5) 0.082(3) Uani 0.600(10) 1 d . U P B 1
H07A H 0.6114 0.9435 0.0218 0.122 Uiso 0.600(10) 1 calc GR . P B 1
H07B H 0.5500 0.9716 -0.0008 0.122 Uiso 0.600(10) 1 calc GR . P B 1
H07C H 0.5704 0.9305 -0.0161 0.122 Uiso 0.600(10) 1 calc GR . P B 1
C08A C 0.3971(8) 0.9162(4) -0.0086(4) 0.091(3) Uani 0.600(10) 1 d . U P B 1
H08A H 0.3974 0.8919 -0.0217 0.136 Uiso 0.600(10) 1 calc GR . P B 1
H08B H 0.3920 0.9384 -0.0244 0.136 Uiso 0.600(10) 1 calc GR . P B 1
H08C H 0.3543 0.9159 0.0035 0.136 Uiso 0.600(10) 1 calc GR . P B 1
C09A C 0.4713(9) 0.9521(4) 0.0608(4) 0.095(3) Uani 0.600(10) 1 d . U P B 1
H09A H 0.5197 0.9561 0.0767 0.142 Uiso 0.600(10) 1 calc GR . P B 1
H09B H 0.4354 0.9392 0.0729 0.142 Uiso 0.600(10) 1 calc GR . P B 1
H09C H 0.4506 0.9775 0.0521 0.142 Uiso 0.600(10) 1 calc GR . P B 1
O1 O 0.27577(18) 0.87434(10) 0.18570(9) 0.0298(8) Uani 1 1 d . . . . .
O2 O 0.28201(17) 0.81915(9) 0.23432(9) 0.0279(8) Uani 1 1 d . . . . .
O3 O 0.25959(17) 0.71646(9) 0.25528(8) 0.0260(8) Uani 1 1 d . . . . .
O4 O 0.21920(17) 0.64949(9) 0.22225(8) 0.0267(8) Uani 1 1 d . . . . .
O5 O 0.15055(17) 0.61123(10) 0.13522(8) 0.0266(8) Uani 1 1 d . . . . .
O6 O 0.11690(18) 0.62318(10) 0.06747(8) 0.0322(8) Uani 1 1 d . . . . .
O7 O 0.10830(17) 0.68956(10) -0.00516(8) 0.0303(8) Uani 1 1 d . . . . .
O8 O 0.12935(17) 0.76391(10) -0.02078(9) 0.0310(8) Uani 1 1 d . . . . .
O9 O 0.19778(19) 0.84941(11) 0.03182(9) 0.0379(9) Uani 1 1 d . . . . .
O10 O 0.23972(19) 0.88381(11) 0.09137(9) 0.0384(9) Uani 1 1 d . . . . .
O11 O 0.47666(17) 0.85492(10) 0.18215(8) 0.0300(8) Uani 1 1 d . . . . .
O12 O 0.48543(17) 0.80428(9) 0.23422(9) 0.0279(8) Uani 1 1 d . . . . .
O13 O 0.45702(17) 0.69933(9) 0.24411(9) 0.0296(8) Uani 1 1 d . . . . .
O14 O 0.41866(17) 0.63020(9) 0.21448(8) 0.0264(8) Uani 1 1 d . . . . .
O15 O 0.34985(17) 0.58674(10) 0.12897(8) 0.0260(8) Uani 1 1 d . . . . .
O16 O 0.31656(17) 0.60237(10) 0.06256(8) 0.0294(8) Uani 1 1 d . . . . .
O17 O 0.30444(17) 0.66482(9) -0.01341(8) 0.0266(8) Uani 1 1 d . . . . .
O18 O 0.33008(17) 0.74007(9) -0.02374(8) 0.0259(8) Uani 1 1 d . . . . .
O19 O 0.39609(19) 0.82614(10) 0.02862(9) 0.0367(9) Uani 1 1 d . . . . .
O20 O 0.43936(19) 0.86174(11) 0.08784(9) 0.0367(9) Uani 1 1 d . . . . .
N1 N 0.2021(2) 0.88713(11) 0.23730(10) 0.0253(9) Uani 1 1 d . . . . .
N2 N 0.1530(2) 0.67348(11) 0.27698(10) 0.0225(9) Uani 1 1 d . . . . .
N3 N 0.0143(2) 0.58627(12) 0.09734(10) 0.0298(10) Uani 1 1 d . . . . .
N4 N 0.0031(2) 0.72874(11) -0.05379(10) 0.0249(9) Uani 1 1 d . . . . .
N5 N 0.1123(2) 0.91047(14) 0.04773(12) 0.0438(12) Uani 1 1 d . . . . .
N6 N 0.5952(2) 0.85745(11) 0.23819(10) 0.0255(9) Uani 1 1 d . . . . .
N7 N 0.5544(2) 0.63950(12) 0.25901(10) 0.0285(10) Uani 1 1 d . . . . .
N8 N 0.4265(2) 0.54716(11) 0.08586(10) 0.0240(9) Uani 1 1 d . . . . .
N9 N 0.3855(2) 0.68184(12) -0.06125(10) 0.0269(10) Uani 1 1 d . . . . .
N10 N 0.5200(3) 0.87425(13) 0.03656(12) 0.0403(12) Uani 1 1 d . . . . .
C10 C 0.1482(3) 0.82478(16) 0.18524(15) 0.0432(15) Uani 1 1 d . . . . .
H10J H 0.1674 0.8072 0.1693 0.065 Uiso 1 1 calc GR . . . .
H10K H 0.1123 0.8433 0.1721 0.065 Uiso 1 1 calc GR . . . .
H10L H 0.1225 0.8095 0.2005 0.065 Uiso 1 1 calc GR . . . .
C11 C 0.1654(3) 0.87455(14) 0.26531(14) 0.0299(12) Uani 1 1 d . . . . .
C12 C 0.0861(3) 0.87242(17) 0.26016(16) 0.0425(15) Uani 1 1 d . . . . .
C13 C 0.0528(4) 0.8611(2) 0.2878(2) 0.0610(19) Uani 1 1 d . . . . .
H13 H -0.0009 0.8597 0.2845 0.073 Uiso 1 1 calc R . . . .
C14 C 0.0953(4) 0.8518(2) 0.3193(2) 0.067(2) Uani 1 1 d . . . . .
H14 H 0.0713 0.8441 0.3376 0.080 Uiso 1 1 calc R . . . .
C15 C 0.1735(4) 0.85386(18) 0.32413(16) 0.0499(16) Uani 1 1 d . . . . .
H15 H 0.2030 0.8473 0.3460 0.060 Uiso 1 1 calc R . . . .
C16 C 0.2102(3) 0.86530(15) 0.29752(14) 0.0336(13) Uani 1 1 d . . . . .
C17 C 0.1680(4) 0.95457(17) 0.18958(16) 0.0534(17) Uani 1 1 d . . . . .
H17A H 0.1133 0.9510 0.1881 0.080 Uiso 1 1 calc GR . . . .
H17B H 0.1846 0.9397 0.1712 0.080 Uiso 1 1 calc GR . . . .
H17C H 0.1789 0.9823 0.1870 0.080 Uiso 1 1 calc GR . . . .
C18 C 0.3236(3) 0.94740(17) 0.23635(18) 0.0540(17) Uani 1 1 d . . . . .
H18A H 0.3510 0.9377 0.2586 0.081 Uiso 1 1 calc GR . . . .
H18B H 0.3313 0.9756 0.2349 0.081 Uiso 1 1 calc GR . . . .
H18C H 0.3427 0.9343 0.2177 0.081 Uiso 1 1 calc GR . . . .
C19 C 0.1838(3) 0.96510(16) 0.26622(15) 0.0448(15) Uani 1 1 d . . . . .
H19A H 0.1344 0.9765 0.2564 0.067 Uiso 1 1 calc GR . . . .
H19B H 0.2198 0.9859 0.2749 0.067 Uiso 1 1 calc GR . . . .
H19C H 0.1784 0.9476 0.2852 0.067 Uiso 1 1 calc GR . . . .
C20 C 0.1167(3) 0.71215(16) 0.20799(14) 0.0359(13) Uani 1 1 d . . . . .
H20A H 0.1385 0.7172 0.1875 0.054 Uiso 1 1 calc GR . . . .
H20B H 0.1022 0.7369 0.2173 0.054 Uiso 1 1 calc GR . . . .
H20C H 0.0717 0.6956 0.2017 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.0838(3) 0.64973(15) 0.27206(12) 0.0275(12) Uani 1 1 d . . . . .
C22 C 0.0127(3) 0.66799(16) 0.26892(13) 0.0329(13) Uani 1 1 d . . . . .
C23 C -0.0504(3) 0.64464(19) 0.26703(15) 0.0465(16) Uani 1 1 d . . . . .
H23 H -0.0989 0.6565 0.2652 0.056 Uiso 1 1 calc R . . . .
C24 C -0.0452(3) 0.6048(2) 0.26779(17) 0.0574(19) Uani 1 1 d . . . . .
H24 H -0.0894 0.5894 0.2672 0.069 Uiso 1 1 calc R . . . .
C25 C 0.0238(3) 0.58717(18) 0.26937(16) 0.0487(16) Uani 1 1 d . . . . .
H25 H 0.0264 0.5595 0.2684 0.058 Uiso 1 1 calc R . . . .
C26 C 0.0902(3) 0.60886(16) 0.27233(13) 0.0331(13) Uani 1 1 d . . . . .
C27 C 0.1995(4) 0.73939(17) 0.32592(15) 0.0495(17) Uani 1 1 d . . . . .
H27A H 0.2281 0.7518 0.3101 0.074 Uiso 1 1 calc GR . . . .
H27B H 0.2238 0.7453 0.3497 0.074 Uiso 1 1 calc GR . . . .
H27C H 0.1474 0.7494 0.3215 0.074 Uiso 1 1 calc GR . . . .
C28 C 0.1458(3) 0.66277(18) 0.35017(15) 0.0486(16) Uani 1 1 d . . . . .
H28A H 0.1497 0.6343 0.3488 0.073 Uiso 1 1 calc GR . . . .
H28B H 0.0923 0.6705 0.3445 0.073 Uiso 1 1 calc GR . . . .
H28C H 0.1678 0.6714 0.3736 0.073 Uiso 1 1 calc GR . . . .
C29 C 0.2969(3) 0.66706(19) 0.32892(15) 0.0490(16) Uani 1 1 d . . . . .
H29A H 0.2967 0.6387 0.3259 0.074 Uiso 1 1 calc GR . . . .
H29B H 0.3201 0.6735 0.3527 0.074 Uiso 1 1 calc GR . . . .
H29C H 0.3262 0.6792 0.3132 0.074 Uiso 1 1 calc GR . . . .
C30 C 0.0458(3) 0.67191(17) 0.10976(15) 0.0451(15) Uani 1 1 d . . . . .
H30A H 0.0853 0.6914 0.1088 0.068 Uiso 1 1 calc GR . . . .
H30B H 0.0310 0.6730 0.1323 0.068 Uiso 1 1 calc GR . . . .
H30C H 0.0015 0.6774 0.0917 0.068 Uiso 1 1 calc GR . . . .
C31 C 0.0053(3) 0.56311(19) 0.12713(14) 0.0404(15) Uani 1 1 d . . . . .
C32 C 0.0493(4) 0.52957(19) 0.13549(16) 0.0507(17) Uani 1 1 d . . . . .
C33 C 0.0385(5) 0.5070(2) 0.1637(2) 0.079(2) Uani 1 1 d . . . . .
H33 H 0.0676 0.4839 0.1694 0.095 Uiso 1 1 calc R . . . .
C34 C -0.0137(6) 0.5177(3) 0.1830(2) 0.100(3) Uani 1 1 d . . . . .
H34 H -0.0205 0.5021 0.2020 0.119 Uiso 1 1 calc R . . . .
C35 C -0.0562(5) 0.5507(3) 0.1752(2) 0.085(3) Uani 1 1 d . . . . .
H35 H -0.0917 0.5576 0.1892 0.102 Uiso 1 1 calc R . . . .
C36 C -0.0490(4) 0.5752(2) 0.14675(17) 0.062(2) Uani 1 1 d . . . . .
C37 C -0.0844(4) 0.6209(2) 0.03661(19) 0.081(3) Uani 1 1 d . . . . .
H37A H -0.1118 0.6341 0.0525 0.121 Uiso 1 1 calc GR . . . .
H37B H -0.1198 0.6145 0.0153 0.121 Uiso 1 1 calc GR . . . .
H37C H -0.0446 0.6382 0.0314 0.121 Uiso 1 1 calc GR . . . .
C38 C 0.0148(4) 0.5524(2) 0.02691(16) 0.0629(19) Uani 1 1 d . . . . .
H38A H 0.0346 0.5271 0.0362 0.094 Uiso 1 1 calc GR . . . .
H38B H 0.0571 0.5694 0.0243 0.094 Uiso 1 1 calc GR . . . .
H38C H -0.0182 0.5485 0.0044 0.094 Uiso 1 1 calc GR . . . .
C39 C -0.1148(4) 0.5401(3) 0.0628(2) 0.098(3) Uani 1 1 d . . . . .
H39A H -0.1461 0.5513 0.0781 0.147 Uiso 1 1 calc GR . . . .
H39B H -0.0909 0.5160 0.0730 0.147 Uiso 1 1 calc GR . . . .
H39C H -0.1467 0.5342 0.0404 0.147 Uiso 1 1 calc GR . . . .
C40 C 0.0203(3) 0.74573(18) 0.02170(14) 0.0413(15) Uani 1 1 d . . . . .
H40A H 0.0588 0.7472 0.0429 0.062 Uiso 1 1 calc GR . . . .
H40B H -0.0180 0.7262 0.0245 0.062 Uiso 1 1 calc GR . . . .
H40C H -0.0040 0.7713 0.0170 0.062 Uiso 1 1 calc GR . . . .
C41 C -0.0587(3) 0.70034(16) -0.05730(13) 0.0299(12) Uani 1 1 d . . . . .
C42 C -0.0473(3) 0.66189(17) -0.06733(13) 0.0367(13) Uani 1 1 d . . . . .
C43 C -0.1093(4) 0.63634(19) -0.07089(16) 0.0525(17) Uani 1 1 d . . . . .
H43 H -0.1028 0.6101 -0.0774 0.063 Uiso 1 1 calc R . . . .
C44 C -0.1788(4) 0.6478(2) -0.06535(18) 0.065(2) Uani 1 1 d . . . . .
H44 H -0.2201 0.6299 -0.0685 0.078 Uiso 1 1 calc R . . . .
C45 C -0.1882(3) 0.6847(2) -0.05530(17) 0.0570(19) Uani 1 1 d . . . . .
H45 H -0.2363 0.6923 -0.0509 0.068 Uiso 1 1 calc R . . . .
C46 C -0.1297(3) 0.71249(18) -0.05106(15) 0.0413(15) Uani 1 1 d . . . . .
C47 C 0.0040(3) 0.80993(16) -0.08068(16) 0.0474(16) Uani 1 1 d . . . . .
H47A H 0.0408 0.8174 -0.0601 0.071 Uiso 1 1 calc GR . . . .
H47B H -0.0475 0.8151 -0.0770 0.071 Uiso 1 1 calc GR . . . .
H47C H 0.0134 0.8252 -0.1004 0.071 Uiso 1 1 calc GR . . . .
C48 C -0.0610(3) 0.74315(17) -0.12686(15) 0.0443(15) Uani 1 1 d . . . . .
H48A H -0.0435 0.7210 -0.1389 0.066 Uiso 1 1 calc GR . . . .
H48B H -0.0716 0.7653 -0.1427 0.066 Uiso 1 1 calc GR . . . .
H48C H -0.1072 0.7359 -0.1187 0.066 Uiso 1 1 calc GR . . . .
C49 C 0.1090(3) 0.74782(18) -0.10094(14) 0.0418(14) Uani 1 1 d . . . . .
H49A H 0.1324 0.7249 -0.0884 0.063 Uiso 1 1 calc GR . . . .
H49B H 0.1416 0.7706 -0.0947 0.063 Uiso 1 1 calc GR . . . .
H49C H 0.1026 0.7431 -0.1258 0.063 Uiso 1 1 calc GR . . . .
C50 C 0.1110(3) 0.83395(18) 0.08319(16) 0.0524(17) Uani 1 1 d . . . . .
H50A H 0.1433 0.8114 0.0909 0.079 Uiso 1 1 calc GR . . . .
H50B H 0.0667 0.8255 0.0663 0.079 Uiso 1 1 calc GR . . . .
H50C H 0.0940 0.8458 0.1030 0.079 Uiso 1 1 calc GR . . . .
C51 C 0.1514(4) 0.94125(19) 0.03199(18) 0.0532(18) Uani 1 1 d . . . . .
C52 C 0.1525(4) 0.9392(2) -0.00399(17) 0.0547(18) Uani 1 1 d . . . . .
C53 C 0.1894(4) 0.9687(2) -0.01784(19) 0.0621(19) Uani 1 1 d . . . . .
H53 H 0.1911 0.9681 -0.0417 0.074 Uiso 1 1 calc R . . . .
C54 C 0.2241(5) 0.9992(2) 0.0021(2) 0.076(2) Uani 1 1 d . . . . .
H54 H 0.2482 1.0195 -0.0082 0.091 Uiso 1 1 calc R . . . .
C55 C 0.2235(5) 1.0002(2) 0.0364(2) 0.078(2) Uani 1 1 d . . . . .
H55 H 0.2484 1.0210 0.0498 0.094 Uiso 1 1 calc R . . . .
C56 C 0.1881(4) 0.9718(2) 0.05229(19) 0.062(2) Uani 1 1 d . . . . .
C60 C 0.5815(3) 0.79377(16) 0.18510(15) 0.0406(14) Uani 1 1 d . . . . .
H60A H 0.5430 0.7784 0.1698 0.061 Uiso 1 1 calc GR . . . .
H60B H 0.6144 0.7763 0.2010 0.061 Uiso 1 1 calc GR . . . .
H60C H 0.6121 0.8082 0.1713 0.061 Uiso 1 1 calc GR . . . .
C61 C 0.6504(3) 0.88117(15) 0.22458(13) 0.0307(12) Uani 1 1 d . . . . .
C62 C 0.6322(3) 0.91915(16) 0.21305(14) 0.0345(13) Uani 1 1 d . . . . .
C63 C 0.6893(4) 0.94183(18) 0.20267(16) 0.0515(17) Uani 1 1 d . . . . .
H63 H 0.6779 0.9677 0.1946 0.062 Uiso 1 1 calc R . . . .
C64 C 0.7606(4) 0.9275(2) 0.20391(17) 0.060(2) Uani 1 1 d . . . . .
H64 H 0.7989 0.9434 0.1974 0.072 Uiso 1 1 calc R . . . .
C65 C 0.7766(3) 0.8900(2) 0.21461(17) 0.0548(18) Uani 1 1 d . . . . .
H65 H 0.8261 0.8802 0.2148 0.066 Uiso 1 1 calc R . . . .
C66 C 0.7235(3) 0.86559(17) 0.22521(15) 0.0404(14) Uani 1 1 d . . . . .
C67 C 0.5002(3) 0.88387(19) 0.28810(15) 0.0476(16) Uani 1 1 d . . . . .
H67A H 0.4586 0.8673 0.2765 0.071 Uiso 1 1 calc GR . . . .
H67B H 0.4946 0.9102 0.2782 0.071 Uiso 1 1 calc GR . . . .
H67C H 0.4989 0.8852 0.3127 0.071 Uiso 1 1 calc GR . . . .
C68 C 0.6693(3) 0.89746(19) 0.30225(16) 0.0538(18) Uani 1 1 d . . . . .
H68A H 0.7190 0.8856 0.3023 0.081 Uiso 1 1 calc GR . . . .
H68B H 0.6640 0.9032 0.3260 0.081 Uiso 1 1 calc GR . . . .
H68C H 0.6648 0.9217 0.2889 0.081 Uiso 1 1 calc GR . . . .
C69 C 0.6080(3) 0.81527(17) 0.30528(14) 0.0481(16) Uani 1 1 d . . . . .
H69A H 0.5627 0.7989 0.2988 0.072 Uiso 1 1 calc GR . . . .
H69B H 0.6177 0.8199 0.3302 0.072 Uiso 1 1 calc GR . . . .
H69C H 0.6517 0.8020 0.2990 0.072 Uiso 1 1 calc GR . . . .
C70 C 0.5277(3) 0.67730(16) 0.18957(14) 0.0365(13) Uani 1 1 d . . . . .
H70A H 0.4882 0.6909 0.1733 0.055 Uiso 1 1 calc GR . . . .
H70B H 0.5456 0.6547 0.1782 0.055 Uiso 1 1 calc GR . . . .
H70C H 0.5702 0.6951 0.1974 0.055 Uiso 1 1 calc GR . . . .
C71 C 0.5673(3) 0.59752(15) 0.26057(13) 0.0308(13) Uani 1 1 d . . . . .
C72 C 0.5241(3) 0.57394(16) 0.27886(14) 0.0354(13) Uani 1 1 d . . . . .
C73 C 0.5406(3) 0.53469(17) 0.28190(15) 0.0428(15) Uani 1 1 d . . . . .
H73 H 0.5122 0.5186 0.2943 0.051 Uiso 1 1 calc R . . . .
C74 C 0.5970(3) 0.51801(18) 0.26751(16) 0.0491(17) Uani 1 1 d . . . . .
H74 H 0.6084 0.4910 0.2707 0.059 Uiso 1 1 calc R . . . .
C75 C 0.6367(3) 0.54093(17) 0.24848(16) 0.0461(16) Uani 1 1 d . . . . .
H75 H 0.6745 0.5293 0.2379 0.055 Uiso 1 1 calc R . . . .
C76 C 0.6225(3) 0.58092(16) 0.24451(14) 0.0345(13) Uani 1 1 d . . . . .
C77 C 0.5529(4) 0.6914(2) 0.32019(17) 0.072(2) Uani 1 1 d . . . . .
H77A H 0.5143 0.7082 0.3066 0.108 Uiso 1 1 calc GR . . . .
H77B H 0.5860 0.7071 0.3376 0.108 Uiso 1 1 calc GR . . . .
H77C H 0.5280 0.6712 0.3316 0.108 Uiso 1 1 calc GR . . . .
C78 C 0.6831(4) 0.6359(2) 0.31839(17) 0.067(2) Uani 1 1 d . . . . .
H78A H 0.7171 0.6250 0.3042 0.101 Uiso 1 1 calc GR . . . .
H78B H 0.6574 0.6146 0.3281 0.101 Uiso 1 1 calc GR . . . .
H78C H 0.7126 0.6513 0.3371 0.101 Uiso 1 1 calc GR . . . .
C79 C 0.6600(4) 0.70705(18) 0.27163(18) 0.063(2) Uani 1 1 d . . . . .
H79A H 0.6223 0.7242 0.2578 0.094 Uiso 1 1 calc GR . . . .
H79B H 0.6918 0.6953 0.2568 0.094 Uiso 1 1 calc GR . . . .
H79C H 0.6918 0.7222 0.2899 0.094 Uiso 1 1 calc GR . . . .
C80 C 0.4574(3) 0.63057(15) 0.09996(13) 0.0325(12) Uani 1 1 d . . . . .
H80A H 0.4332 0.6552 0.1043 0.049 Uiso 1 1 calc GR . . . .
H80B H 0.4787 0.6331 0.0790 0.049 Uiso 1 1 calc GR . . . .
H80C H 0.4981 0.6245 0.1195 0.049 Uiso 1 1 calc GR . . . .
C81 C 0.3885(3) 0.51131(15) 0.09324(13) 0.0291(12) Uani 1 1 d . . . . .
C82 C 0.3321(3) 0.49461(16) 0.06853(14) 0.0342(13) Uani 1 1 d . . . . .
C83 C 0.2992(3) 0.45952(17) 0.07674(17) 0.0442(16) Uani 1 1 d . . . . .
H83 H 0.2606 0.4477 0.0601 0.053 Uiso 1 1 calc R . . . .
C84 C 0.3209(3) 0.44199(17) 0.10794(17) 0.0464(16) Uani 1 1 d . . . . .
H84 H 0.2975 0.4183 0.1129 0.056 Uiso 1 1 calc R . . . .
C85 C 0.3767(3) 0.45855(16) 0.13230(15) 0.0397(14) Uani 1 1 d . . . . .
H85 H 0.3916 0.4462 0.1540 0.048 Uiso 1 1 calc R . . . .
C86 C 0.4118(3) 0.49327(15) 0.12554(13) 0.0317(12) Uani 1 1 d . . . . .
C87 C 0.5221(3) 0.49104(17) 0.05714(16) 0.0467(16) Uani 1 1 d . . . . .
H87A H 0.4778 0.4808 0.0412 0.070 Uiso 1 1 calc GR . . . .
H87B H 0.5296 0.4762 0.0787 0.070 Uiso 1 1 calc GR . . . .
H87C H 0.5672 0.4886 0.0467 0.070 Uiso 1 1 calc GR . . . .
C88 C 0.4896(3) 0.57117(18) 0.02538(14) 0.0466(15) Uani 1 1 d . . . . .
H88A H 0.4477 0.5593 0.0091 0.070 Uiso 1 1 calc GR . . . .
H88B H 0.5357 0.5708 0.0155 0.070 Uiso 1 1 calc GR . . . .
H88C H 0.4768 0.5982 0.0299 0.070 Uiso 1 1 calc GR . . . .
C89 C 0.5959(3) 0.56179(19) 0.09360(16) 0.0500(17) Uani 1 1 d . . . . .
H89A H 0.6026 0.5499 0.1165 0.075 Uiso 1 1 calc GR . . . .
H89B H 0.5930 0.5902 0.0957 0.075 Uiso 1 1 calc GR . . . .
H89C H 0.6391 0.5550 0.0829 0.075 Uiso 1 1 calc GR . . . .
C90 C 0.4523(3) 0.69673(17) 0.01303(14) 0.0374(14) Uani 1 1 d . . . . .
H90A H 0.4381 0.7062 0.0343 0.056 Uiso 1 1 calc GR . . . .
H90B H 0.4907 0.7141 0.0066 0.056 Uiso 1 1 calc GR . . . .
H90C H 0.4729 0.6703 0.0166 0.056 Uiso 1 1 calc GR . . . .
C91 C 0.4436(3) 0.70288(16) -0.07529(13) 0.0322(13) Uani 1 1 d . . . . .
C92 C 0.4227(3) 0.73591(16) -0.09616(13) 0.0337(13) Uani 1 1 d . . . . .
C93 C 0.4776(3) 0.75356(19) -0.11112(15) 0.0466(16) Uani 1 1 d . . . . .
H93 H 0.4642 0.7757 -0.1254 0.056 Uiso 1 1 calc R . . . .
C94 C 0.5507(4) 0.7402(2) -0.10600(16) 0.0549(18) Uani 1 1 d . . . . .
H94 H 0.5873 0.7528 -0.1166 0.066 Uiso 1 1 calc R . . . .
C95 C 0.5705(3) 0.7083(2) -0.08531(16) 0.0516(17) Uani 1 1 d . . . . .
H95 H 0.6213 0.6991 -0.0818 0.062 Uiso 1 1 calc R . . . .
C96 C 0.5187(3) 0.68922(18) -0.06941(14) 0.0392(14) Uani 1 1 d . . . . .
C97 C 0.3506(4) 0.59615(17) -0.06294(16) 0.0529(17) Uani 1 1 d . . . . .
H97A H 0.4049 0.5908 -0.0555 0.079 Uiso 1 1 calc GR . . . .
H97B H 0.3272 0.5753 -0.0784 0.079 Uiso 1 1 calc GR . . . .
H97C H 0.3264 0.5974 -0.0428 0.079 Uiso 1 1 calc GR . . . .
C98 C 0.3750(4) 0.6393(2) -0.12707(15) 0.0575(18) Uani 1 1 d . . . . .
H98A H 0.4300 0.6349 -0.1217 0.086 Uiso 1 1 calc GR . . . .
H98B H 0.3643 0.6635 -0.1403 0.086 Uiso 1 1 calc GR . . . .
H98C H 0.3502 0.6173 -0.1406 0.086 Uiso 1 1 calc GR . . . .
C99 C 0.2339(3) 0.65353(18) -0.09838(15) 0.0447(15) Uani 1 1 d . . . . .
H99A H 0.2258 0.6782 -0.1111 0.067 Uiso 1 1 calc GR . . . .
H99B H 0.2121 0.6554 -0.0775 0.067 Uiso 1 1 calc GR . . . .
H99C H 0.2092 0.6323 -0.1129 0.067 Uiso 1 1 calc GR . . . .
C100 C 0.5315(3) 0.79859(18) 0.07276(16) 0.0524(17) Uani 1 1 d . . . . .
H10M H 0.5017 0.7797 0.0832 0.079 Uiso 1 1 calc GR . . . .
H10N H 0.5746 0.8076 0.0901 0.079 Uiso 1 1 calc GR . . . .
H10O H 0.5503 0.7861 0.0537 0.079 Uiso 1 1 calc GR . . . .
C101 C 0.5989(3) 0.86722(18) 0.03529(16) 0.0479(16) Uani 1 1 d . . . . .
C102 C 0.6179(4) 0.8479(2) 0.00660(17) 0.0554(18) Uani 1 1 d . . . . .
C103 C 0.6935(4) 0.8418(3) 0.0061(2) 0.087(3) Uani 1 1 d . . . . .
H103 H 0.7068 0.8276 -0.0126 0.104 Uiso 1 1 calc R . . . .
C104 C 0.7483(5) 0.8550(4) 0.0308(3) 0.124(4) Uani 1 1 d . . . . .
H104 H 0.7997 0.8520 0.0285 0.149 Uiso 1 1 calc R . . . .
C105 C 0.7324(5) 0.8734(3) 0.0601(3) 0.115(4) Uani 1 1 d . . . . .
H105 H 0.7724 0.8815 0.0779 0.138 Uiso 1 1 calc R . . . .
C106 C 0.6564(4) 0.8796(3) 0.0628(2) 0.083(3) Uani 1 1 d . . . . .
C110 C 0.5599(4) 0.8319(2) -0.02149(19) 0.0702(19) Uani 1 1 d . U . . .
H110 H 0.5089 0.8393 -0.0168 0.084 Uiso 1 1 calc R . . . .
C111 C 0.5646(5) 0.7867(3) -0.0216(2) 0.101(3) Uani 1 1 d . U . . .
H11A H 0.5783 0.7772 0.0021 0.152 Uiso 1 1 calc GR . . . .
H11B H 0.6033 0.7785 -0.0346 0.152 Uiso 1 1 calc GR . . . .
H11C H 0.5153 0.7759 -0.0324 0.152 Uiso 1 1 calc GR . . . .
C112 C 0.5648(5) 0.8466(3) -0.0569(2) 0.098(3) Uani 1 1 d . U . . .
H11D H 0.5676 0.8751 -0.0566 0.147 Uiso 1 1 calc GR . . . .
H11E H 0.5197 0.8382 -0.0734 0.147 Uiso 1 1 calc GR . . . .
H11F H 0.6103 0.8359 -0.0638 0.147 Uiso 1 1 calc GR . . . .
C113 C 0.6386(5) 0.8984(3) 0.0950(2) 0.097(3) Uani 1 1 d . U . . .
H113 H 0.5823 0.9004 0.0925 0.116 Uiso 1 1 calc R . . . .
C114 C 0.6691(6) 0.8728(3) 0.1265(2) 0.129(3) Uani 1 1 d . U . . .
H11G H 0.6498 0.8461 0.1222 0.194 Uiso 1 1 calc GR . . . .
H11H H 0.6523 0.8834 0.1468 0.194 Uiso 1 1 calc GR . . . .
H11I H 0.7247 0.8724 0.1306 0.194 Uiso 1 1 calc GR . . . .
C115 C 0.6718(6) 0.9390(3) 0.0996(3) 0.143(4) Uani 1 1 d . U . . .
H11J H 0.6462 0.9558 0.0809 0.215 Uiso 1 1 calc GR . . . .
H11K H 0.7261 0.9378 0.0992 0.215 Uiso 1 1 calc GR . . . .
H11L H 0.6645 0.9495 0.1218 0.215 Uiso 1 1 calc GR . . . .
C121 C 0.0347(3) 0.88251(18) 0.22632(17) 0.0499(17) Uani 1 1 d . . . . .
H121 H 0.0673 0.8874 0.2089 0.060 Uiso 1 1 calc R . . . .
C122 C -0.0111(3) 0.9197(2) 0.2294(2) 0.069(2) Uani 1 1 d . . . . .
H12A H 0.0238 0.9414 0.2370 0.103 Uiso 1 1 calc GR . . . .
H12B H -0.0439 0.9155 0.2462 0.103 Uiso 1 1 calc GR . . . .
H12C H -0.0423 0.9260 0.2069 0.103 Uiso 1 1 calc GR . . . .
C123 C -0.0201(3) 0.8488(2) 0.2130(2) 0.067(2) Uani 1 1 d . . . . .
H12D H 0.0090 0.8247 0.2122 0.100 Uiso 1 1 calc GR . . . .
H12E H -0.0479 0.8550 0.1898 0.100 Uiso 1 1 calc GR . . . .
H12F H -0.0560 0.8452 0.2285 0.100 Uiso 1 1 calc GR . . . .
C161 C 0.2955(3) 0.86803(15) 0.30506(15) 0.0357(13) Uani 1 1 d . . . . .
H161 H 0.3126 0.8730 0.2828 0.043 Uiso 1 1 calc R . . . .
C162 C 0.3218(4) 0.90286(17) 0.32947(16) 0.0524(17) Uani 1 1 d . . . . .
H16A H 0.2981 0.9269 0.3192 0.079 Uiso 1 1 calc GR . . . .
H16B H 0.3771 0.9053 0.3330 0.079 Uiso 1 1 calc GR . . . .
H16C H 0.3067 0.8983 0.3517 0.079 Uiso 1 1 calc GR . . . .
C163 C 0.3341(3) 0.83102(16) 0.32063(15) 0.0427(15) Uani 1 1 d . . . . .
H16D H 0.3145 0.8086 0.3063 0.064 Uiso 1 1 calc GR . . . .
H16E H 0.3239 0.8274 0.3439 0.064 Uiso 1 1 calc GR . . . .
H16F H 0.3890 0.8332 0.3218 0.064 Uiso 1 1 calc GR . . . .
C221 C 0.0025(3) 0.71181(17) 0.26847(15) 0.0421(15) Uani 1 1 d . . . . .
H221 H 0.0525 0.7239 0.2671 0.051 Uiso 1 1 calc R . . . .
C222 C -0.0558(3) 0.72613(19) 0.23736(17) 0.0548(18) Uani 1 1 d . . . . .
H22A H -0.0407 0.7173 0.2161 0.082 Uiso 1 1 calc GR . . . .
H22B H -0.0578 0.7547 0.2376 0.082 Uiso 1 1 calc GR . . . .
H22C H -0.1059 0.7155 0.2386 0.082 Uiso 1 1 calc GR . . . .
C223 C -0.0207(4) 0.7266(2) 0.30181(18) 0.072(2) Uani 1 1 d . . . . .
H22D H 0.0183 0.7193 0.3217 0.108 Uiso 1 1 calc GR . . . .
H22E H -0.0692 0.7148 0.3041 0.108 Uiso 1 1 calc GR . . . .
H22F H -0.0260 0.7550 0.3009 0.108 Uiso 1 1 calc GR . . . .
C261 C 0.1644(3) 0.58704(16) 0.27514(15) 0.0384(14) Uani 1 1 d . . . . .
H261 H 0.2059 0.6067 0.2763 0.046 Uiso 1 1 calc R . . . .
C262 C 0.1641(4) 0.56141(17) 0.24328(17) 0.0556(18) Uani 1 1 d . . . . .
H26A H 0.2150 0.5506 0.2441 0.083 Uiso 1 1 calc GR . . . .
H26B H 0.1496 0.5772 0.2224 0.083 Uiso 1 1 calc GR . . . .
H26C H 0.1277 0.5401 0.2430 0.083 Uiso 1 1 calc GR . . . .
C263 C 0.1824(4) 0.56193(18) 0.30735(16) 0.0539(17) Uani 1 1 d . . . . .
H26D H 0.1829 0.5782 0.3277 0.081 Uiso 1 1 calc GR . . . .
H26E H 0.2323 0.5497 0.3087 0.081 Uiso 1 1 calc GR . . . .
H26F H 0.1437 0.5416 0.3064 0.081 Uiso 1 1 calc GR . . . .
C321 C 0.1092(4) 0.51659(18) 0.11639(17) 0.0525(17) Uani 1 1 d . . . . .
H321 H 0.1140 0.5370 0.0989 0.063 Uiso 1 1 calc R . . . .
C322 C 0.1873(4) 0.5125(2) 0.1409(2) 0.077(2) Uani 1 1 d . . . . .
H32A H 0.1973 0.5359 0.1553 0.116 Uiso 1 1 calc GR . . . .
H32B H 0.2271 0.5096 0.1272 0.116 Uiso 1 1 calc GR . . . .
H32C H 0.1868 0.4895 0.1555 0.116 Uiso 1 1 calc GR . . . .
C323 C 0.0872(5) 0.47825(19) 0.0973(2) 0.078(2) Uani 1 1 d . . . . .
H32D H 0.0387 0.4816 0.0813 0.117 Uiso 1 1 calc GR . . . .
H32E H 0.0822 0.4577 0.1139 0.117 Uiso 1 1 calc GR . . . .
H32F H 0.1265 0.4709 0.0844 0.117 Uiso 1 1 calc GR . . . .
C361 C -0.0958(3) 0.6118(2) 0.13966(19) 0.065(2) Uani 1 1 d . . . . .
H361 H -0.0832 0.6243 0.1186 0.078 Uiso 1 1 calc R . . . .
C362 C -0.1818(4) 0.6042(3) 0.1329(3) 0.125(4) Uani 1 1 d . . . . .
H36A H -0.1970 0.5911 0.1106 0.187 Uiso 1 1 calc GR . . . .
H36B H -0.2088 0.6291 0.1325 0.187 Uiso 1 1 calc GR . . . .
H36C H -0.1943 0.5876 0.1512 0.187 Uiso 1 1 calc GR . . . .
C363 C -0.0749(5) 0.6409(3) 0.1698(2) 0.099(3) Uani 1 1 d . . . . .
H36D H -0.0197 0.6441 0.1754 0.148 Uiso 1 1 calc GR . . . .
H36E H -0.0931 0.6309 0.1899 0.148 Uiso 1 1 calc GR . . . .
H36F H -0.0987 0.6662 0.1630 0.148 Uiso 1 1 calc GR . . . .
C421 C 0.0272(3) 0.64714(16) -0.07458(14) 0.0375(14) Uani 1 1 d . . . . .
H421 H 0.0655 0.6685 -0.0690 0.045 Uiso 1 1 calc R . . . .
C422 C 0.0568(4) 0.61136(17) -0.05251(15) 0.0535(17) Uani 1 1 d . . . . .
H42A H 0.0612 0.6178 -0.0281 0.080 Uiso 1 1 calc GR . . . .
H42B H 0.1067 0.6039 -0.0570 0.080 Uiso 1 1 calc GR . . . .
H42C H 0.0214 0.5896 -0.0584 0.080 Uiso 1 1 calc GR . . . .
C423 C 0.0212(3) 0.63636(19) -0.11310(14) 0.0487(16) Uani 1 1 d . . . . .
H42D H 0.0077 0.6596 -0.1273 0.073 Uiso 1 1 calc GR . . . .
H42E H -0.0180 0.6164 -0.1195 0.073 Uiso 1 1 calc GR . . . .
H42F H 0.0701 0.6263 -0.1168 0.073 Uiso 1 1 calc GR . . . .
C461 C -0.1464(3) 0.75323(19) -0.03987(17) 0.0508(17) Uani 1 1 d . . . . .
H461 H -0.0973 0.7678 -0.0351 0.061 Uiso 1 1 calc R . . . .
C462 C -0.1783(4) 0.7530(2) -0.00666(19) 0.068(2) Uani 1 1 d . . . . .
H46A H -0.1470 0.7361 0.0104 0.102 Uiso 1 1 calc GR . . . .
H46B H -0.2305 0.7432 -0.0115 0.102 Uiso 1 1 calc GR . . . .
H46C H -0.1778 0.7797 0.0025 0.102 Uiso 1 1 calc GR . . . .
C463 C -0.2005(4) 0.7756(2) -0.0683(2) 0.078(2) Uani 1 1 d . . . . .
H46D H -0.2039 0.8029 -0.0613 0.117 Uiso 1 1 calc GR . . . .
H46E H -0.2510 0.7637 -0.0719 0.117 Uiso 1 1 calc GR . . . .
H46F H -0.1810 0.7746 -0.0898 0.117 Uiso 1 1 calc GR . . . .
C521 C 0.1136(4) 0.9076(2) -0.02764(17) 0.0589(19) Uani 1 1 d . . . . .
H521 H 0.0947 0.8873 -0.0132 0.071 Uiso 1 1 calc R . . . .
C522 C 0.0468(4) 0.9224(2) -0.0535(2) 0.083(3) Uani 1 1 d . . . . .
H52A H 0.0074 0.9318 -0.0415 0.124 Uiso 1 1 calc GR . . . .
H52B H 0.0263 0.9013 -0.0693 0.124 Uiso 1 1 calc GR . . . .
H52C H 0.0633 0.9439 -0.0667 0.124 Uiso 1 1 calc GR . . . .
C523 C 0.1712(4) 0.8880(2) -0.04690(18) 0.075(2) Uani 1 1 d . . . . .
H52D H 0.2163 0.8800 -0.0302 0.112 Uiso 1 1 calc GR . . . .
H52E H 0.1860 0.9066 -0.0632 0.112 Uiso 1 1 calc GR . . . .
H52F H 0.1479 0.8650 -0.0594 0.112 Uiso 1 1 calc GR . . . .
C561 C 0.1892(4) 0.9753(2) 0.09051(19) 0.070(2) Uani 1 1 d . . . . .
H561 H 0.1654 0.9512 0.0980 0.083 Uiso 1 1 calc R . . . .
C562 C 0.1423(6) 1.0106(2) 0.0985(2) 0.119(4) Uani 1 1 d . . . . .
H56A H 0.0882 1.0044 0.0923 0.179 Uiso 1 1 calc GR . . . .
H56B H 0.1535 1.0332 0.0850 0.179 Uiso 1 1 calc GR . . . .
H56C H 0.1556 1.0167 0.1231 0.179 Uiso 1 1 calc GR . . . .
C563 C 0.2716(5) 0.9778(2) 0.1112(2) 0.093(3) Uani 1 1 d . . . . .
H56D H 0.3040 0.9599 0.1012 0.139 Uiso 1 1 calc GR . . . .
H56E H 0.2724 0.9705 0.1352 0.139 Uiso 1 1 calc GR . . . .
H56F H 0.2904 1.0045 0.1103 0.139 Uiso 1 1 calc GR . . . .
C621 C 0.5536(3) 0.93734(17) 0.21115(16) 0.0456(15) Uani 1 1 d . . . . .
H621 H 0.5201 0.9172 0.2188 0.055 Uiso 1 1 calc R . . . .
C622 C 0.5564(4) 0.9725(2) 0.23514(19) 0.072(2) Uani 1 1 d . . . . .
H62A H 0.5759 0.9643 0.2589 0.108 Uiso 1 1 calc GR . . . .
H62B H 0.5053 0.9833 0.2334 0.108 Uiso 1 1 calc GR . . . .
H62C H 0.5900 0.9924 0.2285 0.108 Uiso 1 1 calc GR . . . .
C623 C 0.5179(4) 0.94944(19) 0.17454(18) 0.0619(19) Uani 1 1 d . . . . .
H62D H 0.4647 0.9567 0.1736 0.093 Uiso 1 1 calc GR . . . .
H62E H 0.5204 0.9276 0.1588 0.093 Uiso 1 1 calc GR . . . .
H62F H 0.5455 0.9718 0.1677 0.093 Uiso 1 1 calc GR . . . .
C661 C 0.7457(3) 0.82449(18) 0.23718(17) 0.0487(16) Uani 1 1 d . . . . .
H661 H 0.6992 0.8109 0.2414 0.058 Uiso 1 1 calc R . . . .
C662 C 0.8045(3) 0.8247(2) 0.27135(19) 0.075(2) Uani 1 1 d . . . . .
H66A H 0.7816 0.8363 0.2896 0.112 Uiso 1 1 calc GR . . . .
H66B H 0.8488 0.8401 0.2684 0.112 Uiso 1 1 calc GR . . . .
H66C H 0.8202 0.7979 0.2777 0.112 Uiso 1 1 calc GR . . . .
C663 C 0.7774(3) 0.8011(2) 0.2099(2) 0.065(2) Uani 1 1 d . . . . .
H66D H 0.7442 0.8045 0.1874 0.098 Uiso 1 1 calc GR . . . .
H66E H 0.7798 0.7734 0.2161 0.098 Uiso 1 1 calc GR . . . .
H66F H 0.8285 0.8104 0.2088 0.098 Uiso 1 1 calc GR . . . .
C721 C 0.4621(3) 0.58986(18) 0.29603(15) 0.0421(14) Uani 1 1 d . . . . .
H721 H 0.4564 0.6182 0.2901 0.051 Uiso 1 1 calc R . . . .
C722 C 0.3851(3) 0.57001(19) 0.28160(18) 0.0567(18) Uani 1 1 d . . . . .
H72A H 0.3756 0.5707 0.2564 0.085 Uiso 1 1 calc GR . . . .
H72B H 0.3444 0.5839 0.2899 0.085 Uiso 1 1 calc GR . . . .
H72C H 0.3865 0.5428 0.2894 0.085 Uiso 1 1 calc GR . . . .
C723 C 0.4816(4) 0.5868(2) 0.33547(16) 0.068(2) Uani 1 1 d . . . . .
H72D H 0.5286 0.6011 0.3441 0.103 Uiso 1 1 calc GR . . . .
H72E H 0.4884 0.5593 0.3422 0.103 Uiso 1 1 calc GR . . . .
H72F H 0.4402 0.5980 0.3453 0.103 Uiso 1 1 calc GR . . . .
C761 C 0.6659(3) 0.60444(18) 0.22204(16) 0.0440(15) Uani 1 1 d . . . . .
H761 H 0.6511 0.6325 0.2233 0.053 Uiso 1 1 calc R . . . .
C762 C 0.6447(3) 0.59129(19) 0.18427(16) 0.0524(17) Uani 1 1 d . . . . .
H76A H 0.5894 0.5904 0.1772 0.079 Uiso 1 1 calc GR . . . .
H76B H 0.6658 0.5653 0.1819 0.079 Uiso 1 1 calc GR . . . .
H76C H 0.6656 0.6098 0.1696 0.079 Uiso 1 1 calc GR . . . .
C763 C 0.7526(3) 0.6014(2) 0.2342(2) 0.072(2) Uani 1 1 d . . . . .
H76D H 0.7662 0.6095 0.2584 0.108 Uiso 1 1 calc GR . . . .
H76E H 0.7780 0.6184 0.2200 0.108 Uiso 1 1 calc GR . . . .
H76F H 0.7687 0.5743 0.2320 0.108 Uiso 1 1 calc GR . . . .
C821 C 0.3040(3) 0.51304(17) 0.03298(15) 0.0419(15) Uani 1 1 d . . . . .
H821 H 0.3322 0.5380 0.0318 0.050 Uiso 1 1 calc R . . . .
C822 C 0.3192(4) 0.4858(2) 0.00354(16) 0.0620(19) Uani 1 1 d . . . . .
H82A H 0.3740 0.4829 0.0051 0.093 Uiso 1 1 calc GR . . . .
H82B H 0.2967 0.4973 -0.0188 0.093 Uiso 1 1 calc GR . . . .
H82C H 0.2964 0.4602 0.0058 0.093 Uiso 1 1 calc GR . . . .
C823 C 0.2190(3) 0.5224(2) 0.02764(17) 0.0568(18) Uani 1 1 d . . . . .
H82D H 0.2087 0.5372 0.0475 0.085 Uiso 1 1 calc GR . . . .
H82E H 0.1899 0.4981 0.0254 0.085 Uiso 1 1 calc GR . . . .
H82F H 0.2042 0.5380 0.0067 0.085 Uiso 1 1 calc GR . . . .
C861 C 0.4732(3) 0.50979(17) 0.15358(14) 0.0370(13) Uani 1 1 d . . . . .
H861 H 0.4893 0.5355 0.1454 0.044 Uiso 1 1 calc R . . . .
C862 C 0.5430(3) 0.4834(2) 0.16119(16) 0.0554(18) Uani 1 1 d . . . . .
H86A H 0.5618 0.4787 0.1399 0.083 Uiso 1 1 calc GR . . . .
H86B H 0.5293 0.4585 0.1706 0.083 Uiso 1 1 calc GR . . . .
H86C H 0.5827 0.4962 0.1780 0.083 Uiso 1 1 calc GR . . . .
C863 C 0.4433(3) 0.51709(18) 0.18677(15) 0.0482(16) Uani 1 1 d . . . . .
H86D H 0.3936 0.5297 0.1812 0.072 Uiso 1 1 calc GR . . . .
H86E H 0.4788 0.5340 0.2021 0.072 Uiso 1 1 calc GR . . . .
H86F H 0.4386 0.4922 0.1983 0.072 Uiso 1 1 calc GR . . . .
C921 C 0.3420(3) 0.75240(17) -0.10386(14) 0.0401(14) Uani 1 1 d . . . . .
H921 H 0.3110 0.7369 -0.0902 0.048 Uiso 1 1 calc R . . . .
C922 C 0.3052(4) 0.7479(2) -0.14205(16) 0.0603(19) Uani 1 1 d . . . . .
H92A H 0.3020 0.7202 -0.1482 0.090 Uiso 1 1 calc GR . . . .
H92B H 0.3360 0.7616 -0.1563 0.090 Uiso 1 1 calc GR . . . .
H92C H 0.2541 0.7592 -0.1461 0.090 Uiso 1 1 calc GR . . . .
C923 C 0.3395(4) 0.79503(18) -0.09268(17) 0.0589(18) Uani 1 1 d . . . . .
H92D H 0.3682 0.7979 -0.0691 0.088 Uiso 1 1 calc GR . . . .
H92E H 0.2867 0.8029 -0.0935 0.088 Uiso 1 1 calc GR . . . .
H92F H 0.3621 0.8116 -0.1082 0.088 Uiso 1 1 calc GR . . . .
C961 C 0.5452(3) 0.65378(18) -0.04688(16) 0.0465(16) Uani 1 1 d . . . . .
H961 H 0.5021 0.6452 -0.0359 0.056 Uiso 1 1 calc R . . . .
C962 C 0.6124(3) 0.6637(2) -0.01800(18) 0.067(2) Uani 1 1 d . . . . .
H96A H 0.6206 0.6423 -0.0012 0.101 Uiso 1 1 calc GR . . . .
H96B H 0.6016 0.6878 -0.0065 0.101 Uiso 1 1 calc GR . . . .
H96C H 0.6581 0.6673 -0.0278 0.101 Uiso 1 1 calc GR . . . .
C963 C 0.5669(4) 0.6199(2) -0.0674(2) 0.078(2) Uani 1 1 d . . . . .
H96D H 0.5224 0.6111 -0.0840 0.117 Uiso 1 1 calc GR . . . .
H96E H 0.5858 0.5984 -0.0517 0.117 Uiso 1 1 calc GR . . . .
H96F H 0.6067 0.6281 -0.0797 0.117 Uiso 1 1 calc GR . . . .
C11A C 0.6362(11) 0.6972(6) 0.1007(5) 0.113(7) Uiso 0.5 1 d D . P . .
H11M H 0.6274 0.6697 0.0942 0.169 Uiso 0.5 1 calc GR . P . .
H11N H 0.5910 0.7125 0.0912 0.169 Uiso 0.5 1 calc GR . P . .
H11O H 0.6469 0.6994 0.1259 0.169 Uiso 0.5 1 calc GR . P . .
C12A C 0.6982(14) 0.7112(7) 0.0876(7) 0.152(9) Uiso 0.5 1 d D . P . .
H12G H 0.7246 0.6887 0.0797 0.182 Uiso 0.5 1 calc R . P . .
H12H H 0.6785 0.7275 0.0672 0.182 Uiso 0.5 1 calc R . P . .
C13A C 0.7475(11) 0.7315(6) 0.1086(5) 0.109(6) Uiso 0.5 1 d D . P . .
H13A H 0.7639 0.7141 0.1286 0.131 Uiso 0.5 1 calc R . P . .
H13B H 0.7173 0.7524 0.1169 0.131 Uiso 0.5 1 calc R . P . .
C14A C 0.8200(12) 0.7518(6) 0.1036(6) 0.122(7) Uiso 0.5 1 d D . P . .
H14A H 0.8416 0.7315 0.0905 0.146 Uiso 0.5 1 calc R . P . .
H14B H 0.7986 0.7714 0.0859 0.146 Uiso 0.5 1 calc R . P . .
C15A C 0.8793(15) 0.7690(8) 0.1176(7) 0.171(11) Uiso 0.5 1 d D . P . .
H15A H 0.8956 0.7506 0.1369 0.205 Uiso 0.5 1 calc R . P . .
H15B H 0.8556 0.7907 0.1283 0.205 Uiso 0.5 1 calc R . P . .
C16A C 0.9455(12) 0.7854(6) 0.1174(5) 0.120(7) Uiso 0.5 1 d D . P . .
H16G H 0.9819 0.7773 0.1379 0.179 Uiso 0.5 1 calc GR . P . .
H16H H 0.9399 0.8139 0.1175 0.179 Uiso 0.5 1 calc GR . P . .
H16I H 0.9639 0.7774 0.0967 0.179 Uiso 0.5 1 calc GR . P . .
Cl1 Cl 0.8282(6) 0.4534(3) 0.1023(3) 0.089(3) Uiso 0.25 1 d D . P C 2
Cl2 Cl 0.7356(4) 0.4824(2) 0.1444(2) 0.067(2) Uiso 0.25 1 d D . P C 2
C1 C 0.769(2) 0.4893(12) 0.1135(10) 0.129(16) Uiso 0.25 1 d D . P C 2
H1C H 0.7978 0.5140 0.1169 0.155 Uiso 0.25 1 calc R . P C 2
H1D H 0.7265 0.4933 0.0936 0.155 Uiso 0.25 1 calc R . P C 2
Cl1A Cl 0.8538(5) 0.4512(3) 0.1150(2) 0.070(2) Uiso 0.25 1 d D . P D 1
Cl2A Cl 0.7614(6) 0.4929(3) 0.1638(3) 0.103(3) Uiso 0.25 1 d D . P D 1
C1C C 0.8119(18) 0.4902(9) 0.1316(8) 0.079(10) Uiso 0.25 1 d D . P D 1
H1CA H 0.8537 0.5091 0.1383 0.095 Uiso 0.25 1 calc R . P D 1
H1CB H 0.7780 0.5017 0.1114 0.095 Uiso 0.25 1 calc R . P D 1
C21A C 0.8477(11) 1.0074(6) 0.1264(5) 0.117(7) Uiso 0.5 1 d D . P . .
H21A H 0.8964 1.0211 0.1293 0.175 Uiso 0.5 1 calc GR . P . .
H21B H 0.8379 0.9941 0.1041 0.175 Uiso 0.5 1 calc GR . P . .
H21C H 0.8495 0.9882 0.1449 0.175 Uiso 0.5 1 calc GR . P . .
C22A C 0.8018(10) 1.0287(5) 0.1274(5) 0.092(5) Uiso 0.5 1 d D . P . .
H22G H 0.7744 1.0297 0.1032 0.110 Uiso 0.5 1 calc R . P . .
H22H H 0.8294 1.0538 0.1312 0.110 Uiso 0.5 1 calc R . P . .
C24A C 0.6950(9) 1.0532(5) 0.1299(4) 0.079(5) Uiso 0.5 1 d D . P . .
H24A H 0.6738 1.0408 0.1075 0.095 Uiso 0.5 1 calc R . P . .
H24B H 0.7159 1.0787 0.1244 0.095 Uiso 0.5 1 calc R . P . .
C23A C 0.7518(8) 1.0325(4) 0.1435(4) 0.063(4) Uiso 0.5 1 d D . P . .
H23A H 0.7740 1.0441 0.1661 0.075 Uiso 0.5 1 calc R . P . .
H23B H 0.7330 1.0062 0.1480 0.075 Uiso 0.5 1 calc R . P . .
C25A C 0.6354(12) 1.0615(7) 0.1446(6) 0.134(8) Uiso 0.5 1 d D . P . .
H25A H 0.6583 1.0774 0.1648 0.160 Uiso 0.5 1 calc R . P . .
H25B H 0.6238 1.0360 0.1542 0.160 Uiso 0.5 1 calc R . P . .
C26A C 0.5560(16) 1.0800(9) 0.1334(8) 0.220(14) Uiso 0.5 1 d D . P . .
H26G H 0.5403 1.0919 0.1535 0.331 Uiso 0.5 1 calc GR . P . .
H26H H 0.5195 1.0598 0.1238 0.331 Uiso 0.5 1 calc GR . P . .
H26I H 0.5580 1.1001 0.1160 0.331 Uiso 0.5 1 calc GR . P . .
C1A C 0.3382(8) 0.7699(4) 0.1328(5) 0.129(8) Uiso 0.5 1 d . . P E 2
H1A H 0.3742 0.7883 0.1441 0.155 Uiso 0.5 1 calc R . P E 2
C2A C 0.2976(9) 0.7469(5) 0.1519(3) 0.119(7) Uiso 0.5 1 d G . P E 2
H2A H 0.3058 0.7495 0.1762 0.143 Uiso 0.5 1 calc R . P E 2
C3A C 0.2450(9) 0.7201(5) 0.1353(4) 0.148(9) Uiso 0.5 1 d G . P E 2
H3A H 0.2172 0.7043 0.1483 0.178 Uiso 0.5 1 calc R . P E 2
C4A C 0.2330(7) 0.7162(4) 0.0997(4) 0.155(10) Uiso 0.5 1 d G . P E 2
H4A H 0.1970 0.6979 0.0884 0.186 Uiso 0.5 1 calc R . P E 2
C5A C 0.2736(9) 0.7393(5) 0.0807(3) 0.087(5) Uiso 0.5 1 d G . P E 2
H5A H 0.2654 0.7366 0.0563 0.105 Uiso 0.5 1 calc R . P E 2
C6A C 0.3262(9) 0.7661(4) 0.0972(4) 0.213(15) Uiso 0.5 1 d G . P E 2
H6A H 0.3540 0.7818 0.0842 0.256 Uiso 0.5 1 calc R . P E 2
C1B C 0.3564(7) 0.7529(4) 0.1485(4) 0.095(6) Uiso 0.5 1 d . . P F 1
H1B H 0.3818 0.7668 0.1681 0.114 Uiso 0.5 1 calc R . P F 1
C2B C 0.3076(8) 0.7225(4) 0.1524(3) 0.091(6) Uiso 0.5 1 d G . P F 1
H2B H 0.2996 0.7156 0.1748 0.109 Uiso 0.5 1 calc R . P F 1
C3B C 0.2704(8) 0.7020(4) 0.1238(4) 0.124(8) Uiso 0.5 1 d G . P F 1
H3B H 0.2371 0.6812 0.1265 0.149 Uiso 0.5 1 calc R . P F 1
C4B C 0.2821(9) 0.7120(5) 0.0911(3) 0.122(8) Uiso 0.5 1 d G . P F 1
H4B H 0.2567 0.6981 0.0715 0.146 Uiso 0.5 1 calc R . P F 1
C5B C 0.3309(10) 0.7424(6) 0.0872(3) 0.179(12) Uiso 0.5 1 d G . P F 1
H5B H 0.3389 0.7492 0.0648 0.215 Uiso 0.5 1 calc R . P F 1
C6B C 0.3680(9) 0.7629(4) 0.1158(5) 0.168(11) Uiso 0.5 1 d G . P F 1
H6B H 0.4014 0.7836 0.1131 0.201 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'
Cl Cl 0.1484 0.1585 '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
Cu12 Cu1 Cu11 88.19(3) . . ?
O1 Cu1 Cu11 132.74(10) . . ?
O1 Cu1 Cu12 44.56(10) . . ?
O10 Cu1 Cu11 42.38(11) . . ?
O10 Cu1 Cu12 130.56(11) . . ?
O10 Cu1 O1 175.12(15) . . ?
Cu14 Cu2 Cu13 88.34(2) . . ?
O2 Cu2 Cu13 42.69(9) . . ?
O2 Cu2 Cu14 130.84(10) . . ?
O2 Cu2 O3 174.68(14) . . ?
O3 Cu2 Cu13 132.00(10) . . ?
O3 Cu2 Cu14 43.87(10) . . ?
Cu16 Cu3 Cu15 87.72(2) . . ?
O4 Cu3 Cu15 42.87(10) . . ?
O4 Cu3 Cu16 130.58(10) . . ?
O5 Cu3 Cu15 131.82(10) . . ?
O5 Cu3 Cu16 44.14(10) . . ?
O5 Cu3 O4 174.66(14) . . ?
Cu17 Cu4 Cu18 87.88(3) . . ?
O6 Cu4 Cu17 44.21(10) . . ?
O6 Cu4 Cu18 132.00(11) . . ?
O7 Cu4 Cu17 130.36(10) . . ?
O7 Cu4 Cu18 42.49(10) . . ?
O7 Cu4 O6 174.29(15) . . ?
Cu19 Cu5 Cu20 87.79(3) . . ?
O8 Cu5 Cu19 44.55(10) . . ?
O8 Cu5 Cu20 132.34(10) . . ?
O9 Cu5 Cu19 130.44(11) . . ?
O9 Cu5 Cu20 42.65(11) . . ?
O9 Cu5 O8 174.99(15) . . ?
Cu11 Cu6 Cu12 87.57(3) . . ?
O11 Cu6 Cu11 129.37(10) . . ?
O11 Cu6 Cu12 41.82(10) . . ?
O20 Cu6 Cu11 44.28(11) . . ?
O20 Cu6 Cu12 131.84(11) . . ?
O20 Cu6 O11 173.63(15) . . ?
Cu13 Cu7 Cu14 88.72(2) . . ?
O12 Cu7 Cu13 44.00(10) . . ?
O12 Cu7 Cu14 132.45(10) . . ?
O12 Cu7 O13 175.39(15) . . ?
O13 Cu7 Cu13 131.58(10) . . ?
O13 Cu7 Cu14 43.01(10) . . ?
Cu15 Cu8 Cu16 88.12(2) . . ?
O14 Cu8 Cu15 43.98(10) . . ?
O14 Cu8 Cu16 132.03(10) . . ?
O15 Cu8 Cu15 131.64(10) . . ?
O15 Cu8 Cu16 43.55(9) . . ?
O15 Cu8 O14 175.55(14) . . ?
Cu18 Cu9 Cu17 87.95(2) . . ?
O16 Cu9 Cu17 42.75(10) . . ?
O16 Cu9 Cu18 130.65(10) . . ?
O16 Cu9 O17 174.80(14) . . ?
O17 Cu9 Cu17 132.10(10) . . ?
O17 Cu9 Cu18 44.17(10) . . ?
Cu20 Cu10 Cu19 87.45(3) . . ?
O18 Cu10 Cu19 42.59(10) . . ?
O18 Cu10 Cu20 130.04(10) . . ?
O19 Cu10 Cu19 131.11(11) . . ?
O19 Cu10 Cu20 43.66(11) . . ?
O19 Cu10 O18 173.66(15) . . ?
Cu6 Cu11 Cu1 92.31(3) . . ?
Cu20 Cu11 Cu1 124.61(3) . . ?
Cu20 Cu11 Cu6 125.22(3) . . ?
O10 Cu11 Cu1 42.27(11) . . ?
O10 Cu11 Cu6 134.57(11) . . ?
O10 Cu11 Cu20 90.66(11) . . ?
O10 Cu11 O20 177.28(17) . . ?
O20 Cu11 Cu1 136.07(11) . . ?
O20 Cu11 Cu6 43.81(11) . . ?
O20 Cu11 Cu20 89.47(11) . . ?
Cu1 Cu12 Cu6 91.88(3) . . ?
Cu1 Cu12 Cu13 123.53(3) . . ?
Cu13 Cu12 Cu6 121.00(3) . . ?
O1 Cu12 Cu1 44.16(11) . . ?
O1 Cu12 Cu6 135.97(11) . . ?
O1 Cu12 Cu13 90.16(11) . . ?
O11 Cu12 Cu1 133.64(11) . . ?
O11 Cu12 Cu6 41.76(10) . . ?
O11 Cu12 Cu13 90.12(11) . . ?
O11 Cu12 O1 176.83(15) . . ?
Cu7 Cu13 Cu2 91.57(3) . . ?
Cu12 Cu13 Cu2 124.39(3) . . ?
Cu12 Cu13 Cu7 121.36(3) . . ?
O2 Cu13 Cu2 42.16(10) . . ?
O2 Cu13 Cu7 133.35(10) . . ?
O2 Cu13 Cu12 90.66(11) . . ?
O2 Cu13 O12 176.47(15) . . ?
O12 Cu13 Cu2 135.04(11) . . ?
O12 Cu13 Cu7 43.59(10) . . ?
O12 Cu13 Cu12 90.40(10) . . ?
Cu2 Cu14 Cu7 91.31(3) . . ?
Cu15 Cu14 Cu2 122.80(3) . . ?
Cu15 Cu14 Cu7 124.00(3) . . ?
O3 Cu14 Cu2 43.32(10) . . ?
O3 Cu14 Cu7 134.54(10) . . ?
O3 Cu14 Cu15 91.48(10) . . ?
O13 Cu14 Cu2 133.54(11) . . ?
O13 Cu14 Cu7 42.54(10) . . ?
O13 Cu14 Cu15 89.67(10) . . ?
O13 Cu14 O3 176.36(15) . . ?
Cu8 Cu15 Cu3 91.92(2) . . ?
Cu14 Cu15 Cu3 120.31(3) . . ?
Cu14 Cu15 Cu8 124.04(3) . . ?
O4 Cu15 Cu3 42.55(10) . . ?
O4 Cu15 Cu8 134.47(10) . . ?
O4 Cu15 Cu14 89.08(10) . . ?
O4 Cu15 O14 176.77(15) . . ?
O14 Cu15 Cu3 135.27(10) . . ?
O14 Cu15 Cu8 43.48(10) . . ?
O14 Cu15 Cu14 90.97(10) . . ?
Cu3 Cu16 Cu8 92.22(2) . . ?
Cu17 Cu16 Cu3 125.20(3) . . ?
Cu17 Cu16 Cu8 124.87(3) . . ?
O5 Cu16 Cu3 43.08(10) . . ?
O5 Cu16 Cu8 135.21(10) . . ?
O5 Cu16 Cu17 89.61(10) . . ?
O15 Cu16 Cu3 135.28(10) . . ?
O15 Cu16 Cu8 43.06(10) . . ?
O15 Cu16 Cu17 90.84(10) . . ?
O15 Cu16 O5 177.62(15) . . ?
Cu4 Cu17 Cu9 92.22(3) . . ?
Cu16 Cu17 Cu4 127.80(3) . . ?
Cu16 Cu17 Cu9 126.63(3) . . ?
O6 Cu17 Cu4 43.44(10) . . ?
O6 Cu17 Cu9 135.63(11) . . ?
O6 Cu17 Cu16 91.68(10) . . ?
O16 Cu17 Cu4 134.27(10) . . ?
O16 Cu17 Cu9 42.19(10) . . ?
O16 Cu17 Cu16 89.56(10) . . ?
O16 Cu17 O6 177.33(16) . . ?
Cu9 Cu18 Cu4 91.90(3) . . ?
Cu19 Cu18 Cu4 120.33(3) . . ?
Cu19 Cu18 Cu9 121.37(3) . . ?
O7 Cu18 Cu4 41.89(10) . . ?
O7 Cu18 Cu9 133.74(10) . . ?
O7 Cu18 Cu19 89.80(11) . . ?
O7 Cu18 O17 176.99(14) . . ?
O17 Cu18 Cu4 135.64(10) . . ?
O17 Cu18 Cu9 43.74(10) . . ?
O17 Cu18 Cu19 90.91(10) . . ?
Cu5 Cu19 Cu10 92.07(3) . . ?
Cu18 Cu19 Cu5 119.74(3) . . ?
Cu18 Cu19 Cu10 118.44(3) . . ?
O8 Cu19 Cu5 43.55(10) . . ?
O8 Cu19 Cu10 135.61(11) . . ?
O8 Cu19 Cu18 90.60(11) . . ?
O18 Cu19 Cu5 134.39(10) . . ?
O18 Cu19 Cu10 42.35(10) . . ?
O18 Cu19 Cu18 89.47(10) . . ?
O18 Cu19 O8 177.20(15) . . ?
Cu10 Cu20 Cu5 92.67(3) . . ?
Cu11 Cu20 Cu5 126.42(3) . . ?
Cu11 Cu20 Cu10 128.63(3) . . ?
O9 Cu20 Cu5 42.56(11) . . ?
O9 Cu20 Cu10 135.23(11) . . ?
O9 Cu20 Cu11 89.48(11) . . ?
O19 Cu20 Cu5 136.16(11) . . ?
O19 Cu20 Cu10 43.50(11) . . ?
O19 Cu20 Cu11 91.02(11) . . ?
O19 Cu20 O9 178.16(18) . . ?
O1 Si1 O2 110.20(18) . . ?
O1 Si1 N1 105.71(19) . . ?
O1 Si1 C10 109.7(2) . . ?
O2 Si1 N1 110.23(19) . . ?
O2 Si1 C10 106.4(2) . . ?
N1 Si1 C10 114.6(2) . . ?
O3 Si2 N2 105.66(18) . . ?
O3 Si2 C20 110.0(2) . . ?
O4 Si2 O3 109.07(17) . . ?
O4 Si2 N2 112.06(19) . . ?
O4 Si2 C20 106.9(2) . . ?
N2 Si2 C20 113.1(2) . . ?
O5 Si3 O6 109.48(17) . . ?
O5 Si3 N3 109.88(19) . . ?
O5 Si3 C30 109.4(2) . . ?
O6 Si3 N3 106.1(2) . . ?
O6 Si3 C30 108.1(2) . . ?
N3 Si3 C30 113.8(2) . . ?
O7 Si4 N4 110.89(19) . . ?
O7 Si4 C40 107.4(2) . . ?
O8 Si4 O7 109.19(17) . . ?
O8 Si4 N4 105.41(19) . . ?
O8 Si4 C40 110.7(2) . . ?
N4 Si4 C40 113.2(2) . . ?
O9 Si5 N5 109.7(2) . . ?
O9 Si5 C50 108.6(3) . . ?
O10 Si5 O9 106.59(19) . . ?
O10 Si5 N5 110.2(2) . . ?
O10 Si5 C50 109.0(2) . . ?
N5 Si5 C50 112.5(3) . . ?
O11 Si6 O12 109.45(17) . . ?
O11 Si6 N6 111.11(19) . . ?
O11 Si6 C60 106.9(2) . . ?
O12 Si6 N6 105.08(19) . . ?
O12 Si6 C60 109.6(2) . . ?
N6 Si6 C60 114.6(2) . . ?
O13 Si7 N7 106.32(19) . . ?
O13 Si7 C70 107.1(2) . . ?
O14 Si7 O13 110.07(17) . . ?
O14 Si7 N7 109.65(19) . . ?
O14 Si7 C70 110.0(2) . . ?
N7 Si7 C70 113.6(2) . . ?
O15 Si8 O16 107.37(17) . . ?
O15 Si8 N8 109.83(19) . . ?
O15 Si8 C80 109.6(2) . . ?
O16 Si8 N8 110.60(19) . . ?
O16 Si8 C80 108.8(2) . . ?
N8 Si8 C80 110.6(2) . . ?
O17 Si9 O18 109.03(17) . . ?
O17 Si9 N9 105.24(19) . . ?
O17 Si9 C90 110.4(2) . . ?
O18 Si9 N9 111.97(19) . . ?
O18 Si9 C90 106.7(2) . . ?
N9 Si9 C90 113.5(2) . . ?
O19 Si10 N10 109.4(2) . . ?
O19 Si10 C100 110.2(2) . . ?
O20 Si10 O19 106.51(19) . . ?
O20 Si10 N10 109.7(2) . . ?
O20 Si10 C100 109.6(3) . . ?
N10 Si10 C100 111.3(3) . . ?
N1 Si11 C17 110.3(2) . . ?
N1 Si11 C18 112.0(2) . . ?
N1 Si11 C19 109.0(2) . . ?
C17 Si11 C18 109.4(3) . . ?
C19 Si11 C17 107.6(3) . . ?
C19 Si11 C18 108.3(3) . . ?
N2 Si12 C27 111.1(2) . . ?
N2 Si12 C28 109.2(2) . . ?
N2 Si12 C29 111.2(2) . . ?
C28 Si12 C27 108.7(3) . . ?
C28 Si12 C29 107.7(3) . . ?
C29 Si12 C27 108.8(3) . . ?
N3 Si13 C37 109.4(3) . . ?
N3 Si13 C38 113.4(3) . . ?
N3 Si13 C39 108.6(3) . . ?
C37 Si13 C38 108.2(4) . . ?
C39 Si13 C37 110.4(4) . . ?
C39 Si13 C38 106.8(4) . . ?
N4 Si14 C47 111.0(2) . . ?
N4 Si14 C48 108.9(2) . . ?
N4 Si14 C49 110.6(2) . . ?
C47 Si14 C49 109.5(3) . . ?
C48 Si14 C47 108.3(3) . . ?
C48 Si14 C49 108.6(3) . . ?
C58 Si15 C57 104.0(13) . . ?
C58 Si15 C59 108.1(14) . . ?
C59 Si15 C57 111.0(15) . . ?
N5 Si15 C57 111.6(13) . . ?
N5 Si15 C58 111.7(13) . . ?
N5 Si15 C59 110.3(12) . . ?
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 . . ?
C57A Si5A C58A 110.7(9) . . ?
C59A Si5A C57A 109.7(8) . . ?
C59A Si5A C58A 105.3(9) . . ?
N5 Si5A C57A 110.2(8) . . ?
N5 Si5A C58A 111.5(7) . . ?
N5 Si5A C59A 109.3(8) . . ?
Si5A C57A H57D 109.5 . . ?
Si5A C57A H57E 109.5 . . ?
Si5A C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
Si5A C58A H58D 109.5 . . ?
Si5A C58A H58E 109.5 . . ?
Si5A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
Si5A C59A H59D 109.5 . . ?
Si5A C59A H59E 109.5 . . ?
Si5A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
N6 Si16 C67 110.9(2) . . ?
N6 Si16 C68 109.0(3) . . ?
N6 Si16 C69 111.5(2) . . ?
C67 Si16 C68 107.4(3) . . ?
C69 Si16 C67 109.3(3) . . ?
C69 Si16 C68 108.6(3) . . ?
N7 Si17 C77 112.0(3) . . ?
N7 Si17 C78 109.3(2) . . ?
N7 Si17 C79 110.5(3) . . ?
C77 Si17 C78 107.9(3) . . ?
C79 Si17 C77 108.0(3) . . ?
C79 Si17 C78 109.1(3) . . ?
N8 Si18 C87 109.1(2) . . ?
N8 Si18 C88 109.7(2) . . ?
N8 Si18 C89 113.6(2) . . ?
C87 Si18 C89 107.0(3) . . ?
C88 Si18 C87 109.5(3) . . ?
C88 Si18 C89 107.7(3) . . ?
N9 Si19 C97 112.2(2) . . ?
N9 Si19 C98 109.1(3) . . ?
N9 Si19 C99 111.2(2) . . ?
C97 Si19 C98 109.3(3) . . ?
C97 Si19 C99 108.1(3) . . ?
C98 Si19 C99 106.9(3) . . ?
C107 Si20 C109 107.3(13) . . ?
C108 Si20 C107 104.9(13) . . ?
C108 Si20 C109 106.2(13) . . ?
C108 Si20 N10 117.4(10) . . ?
N10 Si20 C107 111.2(10) . . ?
N10 Si20 C109 109.3(9) . . ?
Si20 C107 H10A 109.5 . . ?
Si20 C107 H10B 109.5 . . ?
Si20 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
Si20 C108 H10D 109.5 . . ?
Si20 C108 H10E 109.5 . . ?
Si20 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
Si20 C109 H10G 109.5 . . ?
Si20 C109 H10H 109.5 . . ?
Si20 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C07A Si2A C09A 106.5(8) . . ?
C08A Si2A C07A 112.6(8) . . ?
C08A Si2A C09A 109.5(8) . . ?
N10 Si2A C07A 106.5(6) . . ?
N10 Si2A C08A 109.6(6) . . ?
N10 Si2A C09A 112.0(6) . . ?
Si2A C07A H07A 109.5 . . ?
Si2A C07A H07B 109.5 . . ?
Si2A C07A H07C 109.5 . . ?
H07A C07A H07B 109.5 . . ?
H07A C07A H07C 109.5 . . ?
H07B C07A H07C 109.5 . . ?
Si2A C08A H08A 109.5 . . ?
Si2A C08A H08B 109.5 . . ?
Si2A C08A H08C 109.5 . . ?
H08A C08A H08B 109.5 . . ?
H08A C08A H08C 109.5 . . ?
H08B C08A H08C 109.5 . . ?
Si2A C09A H09A 109.5 . . ?
Si2A C09A H09B 109.5 . . ?
Si2A C09A H09C 109.5 . . ?
H09A C09A H09B 109.5 . . ?
H09A C09A H09C 109.5 . . ?
H09B C09A H09C 109.5 . . ?
Cu1 O1 Cu12 91.28(15) . . ?
Si1 O1 Cu1 129.2(2) . . ?
Si1 O1 Cu12 124.41(19) . . ?
Cu2 O2 Cu13 95.15(14) . . ?
Si1 O2 Cu2 132.56(19) . . ?
Si1 O2 Cu13 124.2(2) . . ?
Cu2 O3 Cu14 92.82(14) . . ?
Si2 O3 Cu2 126.75(19) . . ?
Si2 O3 Cu14 123.79(19) . . ?
Cu3 O4 Cu15 94.58(14) . . ?
Si2 O4 Cu3 126.85(19) . . ?
Si2 O4 Cu15 126.43(19) . . ?
Cu3 O5 Cu16 92.78(13) . . ?
Si3 O5 Cu3 133.9(2) . . ?
Si3 O5 Cu16 125.20(19) . . ?
Cu4 O6 Cu17 92.35(15) . . ?
Si3 O6 Cu4 133.5(2) . . ?
Si3 O6 Cu17 123.89(19) . . ?
Cu4 O7 Cu18 95.62(14) . . ?
Si4 O7 Cu4 130.3(2) . . ?
Si4 O7 Cu18 125.2(2) . . ?
Cu5 O8 Cu19 91.90(14) . . ?
Si4 O8 Cu5 127.2(2) . . ?
Si4 O8 Cu19 123.8(2) . . ?
Cu5 O9 Cu20 94.78(16) . . ?
Si5 O9 Cu5 128.9(2) . . ?
Si5 O9 Cu20 127.2(2) . . ?
Cu1 O10 Cu11 95.35(15) . . ?
Si5 O10 Cu1 127.3(2) . . ?
Si5 O10 Cu11 125.9(2) . . ?
Cu6 O11 Cu12 96.42(14) . . ?
Si6 O11 Cu6 130.8(2) . . ?
Si6 O11 Cu12 124.4(2) . . ?
Cu7 O12 Cu13 92.41(14) . . ?
Si6 O12 Cu7 129.2(2) . . ?
Si6 O12 Cu13 124.16(19) . . ?
Cu7 O13 Cu14 94.45(14) . . ?
Si7 O13 Cu7 131.3(2) . . ?
Si7 O13 Cu14 125.40(19) . . ?
Cu8 O14 Cu15 92.54(13) . . ?
Si7 O14 Cu8 128.5(2) . . ?
Si7 O14 Cu15 123.77(19) . . ?
Cu8 O15 Cu16 93.39(14) . . ?
Si8 O15 Cu8 126.89(19) . . ?
Si8 O15 Cu16 125.08(19) . . ?
Cu9 O16 Cu17 95.07(14) . . ?
Si8 O16 Cu9 131.3(2) . . ?
Si8 O16 Cu17 127.0(2) . . ?
Cu9 O17 Cu18 92.09(15) . . ?
Si9 O17 Cu9 126.74(18) . . ?
Si9 O17 Cu18 124.36(19) . . ?
Cu10 O18 Cu19 95.06(15) . . ?
Si9 O18 Cu10 127.02(18) . . ?
Si9 O18 Cu19 125.57(19) . . ?
Cu10 O19 Cu20 92.84(15) . . ?
Si10 O19 Cu10 136.6(2) . . ?
Si10 O19 Cu20 125.6(2) . . ?
Cu6 O20 Cu11 91.92(16) . . ?
Si10 O20 Cu6 134.0(2) . . ?
Si10 O20 Cu11 126.6(2) . . ?
Si1 N1 Si11 122.9(2) . . ?
C11 N1 Si1 117.6(3) . . ?
C11 N1 Si11 119.5(3) . . ?
Si2 N2 Si12 123.0(2) . . ?
C21 N2 Si2 118.3(3) . . ?
C21 N2 Si12 118.7(3) . . ?
Si3 N3 Si13 122.2(2) . . ?
C31 N3 Si3 118.2(3) . . ?
C31 N3 Si13 119.5(3) . . ?
Si4 N4 Si14 122.0(2) . . ?
C41 N4 Si4 118.5(3) . . ?
C41 N4 Si14 119.4(3) . . ?
Si5 N5 Si15 120.5(8) . . ?
Si5A N5 Si5 125.6(5) . . ?
C51 N5 Si5 116.4(4) . . ?
C51 N5 Si15 121.9(8) . . ?
C51 N5 Si5A 117.9(6) . . ?
Si6 N6 Si16 124.4(2) . . ?
C61 N6 Si6 118.3(3) . . ?
C61 N6 Si16 117.1(3) . . ?
Si7 N7 Si17 121.3(2) . . ?
C71 N7 Si7 121.9(3) . . ?
C71 N7 Si17 116.8(3) . . ?
Si8 N8 Si18 124.2(2) . . ?
C81 N8 Si8 117.4(3) . . ?
C81 N8 Si18 118.3(3) . . ?
Si9 N9 Si19 123.9(2) . . ?
C91 N9 Si9 118.6(3) . . ?
C91 N9 Si19 117.5(3) . . ?
Si10 N10 Si20 119.1(5) . . ?
Si10 N10 Si2A 124.8(4) . . ?
C101 N10 Si10 119.7(4) . . ?
C101 N10 Si20 119.8(6) . . ?
C101 N10 Si2A 114.8(5) . . ?
Si1 C10 H10J 109.5 . . ?
Si1 C10 H10K 109.5 . . ?
Si1 C10 H10L 109.5 . . ?
H10J C10 H10K 109.5 . . ?
H10J C10 H10L 109.5 . . ?
H10K C10 H10L 109.5 . . ?
C12 C11 N1 119.9(5) . . ?
C12 C11 C16 120.6(5) . . ?
C16 C11 N1 119.5(4) . . ?
C11 C12 C121 123.2(5) . . ?
C13 C12 C11 118.4(6) . . ?
C13 C12 C121 118.3(5) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 121.9(6) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(6) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(6) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C161 123.3(5) . . ?
C15 C16 C11 118.3(5) . . ?
C15 C16 C161 118.4(5) . . ?
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 119.8(5) . . ?
C26 C21 N2 119.1(4) . . ?
C26 C21 C22 121.1(5) . . ?
C21 C22 C221 123.3(5) . . ?
C23 C22 C21 118.0(5) . . ?
C23 C22 C221 118.7(5) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(6) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(5) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.5(6) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C261 124.2(5) . . ?
C25 C26 C21 117.7(5) . . ?
C25 C26 C261 118.1(5) . . ?
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 121.8(6) . . ?
C36 C31 N3 118.5(6) . . ?
C31 C32 C33 118.9(7) . . ?
C31 C32 C321 123.6(5) . . ?
C33 C32 C321 117.4(7) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(8) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(8) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 118.9 . . ?
C34 C35 C36 122.2(8) . . ?
C36 C35 H35 118.9 . . ?
C31 C36 C35 115.7(8) . . ?
C31 C36 C361 123.9(6) . . ?
C35 C36 C361 120.4(7) . . ?
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 120.2(4) . . ?
C42 C41 C46 120.9(5) . . ?
C46 C41 N4 118.9(5) . . ?
C41 C42 C43 117.3(5) . . ?
C41 C42 C421 123.5(5) . . ?
C43 C42 C421 119.2(5) . . ?
C42 C43 H43 118.7 . . ?
C44 C43 C42 122.5(6) . . ?
C44 C43 H43 118.7 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 119.1(6) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 118.6 . . ?
C44 C45 C46 122.7(6) . . ?
C46 C45 H45 118.6 . . ?
C41 C46 C461 124.2(5) . . ?
C45 C46 C41 117.4(6) . . ?
C45 C46 C461 118.4(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 119.0(6) . . ?
C56 C51 N5 120.2(6) . . ?
C56 C51 C52 120.8(7) . . ?
C51 C52 C521 124.0(6) . . ?
C53 C52 C51 117.2(7) . . ?
C53 C52 C521 118.7(7) . . ?
C52 C53 H53 119.1 . . ?
C52 C53 C54 121.7(7) . . ?
C54 C53 H53 119.1 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.9(8) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 118.9 . . ?
C54 C55 C56 122.1(8) . . ?
C56 C55 H55 118.9 . . ?
C51 C56 C561 123.0(7) . . ?
C55 C56 C51 118.1(7) . . ?
C55 C56 C561 118.9(7) . . ?
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(4) . . ?
C62 C61 C66 121.1(5) . . ?
C66 C61 N6 118.4(5) . . ?
C61 C62 C63 118.2(5) . . ?
C61 C62 C621 123.4(5) . . ?
C63 C62 C621 118.4(5) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 C62 121.4(6) . . ?
C64 C63 H63 119.3 . . ?
C63 C64 H64 120.3 . . ?
C65 C64 C63 119.4(6) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 118.5 . . ?
C64 C65 C66 122.9(6) . . ?
C66 C65 H65 118.5 . . ?
C61 C66 C661 123.1(5) . . ?
C65 C66 C61 117.1(6) . . ?
C65 C66 C661 119.8(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 119.2(5) . . ?
C76 C71 N7 120.3(5) . . ?
C76 C71 C72 120.5(5) . . ?
C71 C72 C721 123.2(5) . . ?
C73 C72 C71 118.2(5) . . ?
C73 C72 C721 118.6(5) . . ?
C72 C73 H73 118.9 . . ?
C74 C73 C72 122.2(6) . . ?
C74 C73 H73 118.9 . . ?
C73 C74 H74 120.4 . . ?
C73 C74 C75 119.2(6) . . ?
C75 C74 H74 120.4 . . ?
C74 C75 H75 119.4 . . ?
C74 C75 C76 121.2(6) . . ?
C76 C75 H75 119.4 . . ?
C71 C76 C75 118.6(5) . . ?
C71 C76 C761 122.5(5) . . ?
C75 C76 C761 118.9(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 120.7(5) . . ?
C82 C81 C86 120.5(5) . . ?
C86 C81 N8 118.8(4) . . ?
C81 C82 C83 118.2(5) . . ?
C81 C82 C821 122.8(5) . . ?
C83 C82 C821 119.0(5) . . ?
C82 C83 H83 119.1 . . ?
C84 C83 C82 121.8(5) . . ?
C84 C83 H83 119.1 . . ?
C83 C84 H84 120.1 . . ?
C83 C84 C85 119.9(6) . . ?
C85 C84 H84 120.1 . . ?
C84 C85 H85 119.6 . . ?
C84 C85 C86 120.9(6) . . ?
C86 C85 H85 119.6 . . ?
C81 C86 C861 123.2(5) . . ?
C85 C86 C81 118.8(5) . . ?
C85 C86 C861 118.0(5) . . ?
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 119.3(4) . . ?
C96 C91 N9 120.3(5) . . ?
C96 C91 C92 120.3(5) . . ?
C91 C92 C921 123.4(5) . . ?
C93 C92 C91 118.0(5) . . ?
C93 C92 C921 118.6(5) . . ?
C92 C93 H93 118.9 . . ?
C94 C93 C92 122.2(6) . . ?
C94 C93 H93 118.9 . . ?
C93 C94 H94 120.4 . . ?
C93 C94 C95 119.2(6) . . ?
C95 C94 H94 120.4 . . ?
C94 C95 H95 119.0 . . ?
C94 C95 C96 121.9(6) . . ?
C96 C95 H95 119.0 . . ?
C91 C96 C961 122.9(5) . . ?
C95 C96 C91 118.4(6) . . ?
C95 C96 C961 118.7(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 H10M 109.5 . . ?
Si10 C100 H10N 109.5 . . ?
Si10 C100 H10O 109.5 . . ?
H10M C100 H10N 109.5 . . ?
H10M C100 H10O 109.5 . . ?
H10N C100 H10O 109.5 . . ?
C102 C101 N10 119.7(5) . . ?
C102 C101 C106 120.5(6) . . ?
C106 C101 N10 119.9(6) . . ?
C101 C102 C110 122.4(6) . . ?
C103 C102 C101 118.3(6) . . ?
C103 C102 C110 119.1(6) . . ?
C102 C103 H103 119.0 . . ?
C104 C103 C102 122.0(8) . . ?
C104 C103 H103 119.0 . . ?
C103 C104 H104 119.2 . . ?
C103 C104 C105 121.6(8) . . ?
C105 C104 H104 119.2 . . ?
C104 C105 H105 120.3 . . ?
C104 C105 C106 119.3(8) . . ?
C106 C105 H105 120.3 . . ?
C101 C106 C113 122.3(7) . . ?
C105 C106 C101 118.1(7) . . ?
C105 C106 C113 119.6(8) . . ?
C102 C110 H110 107.8 . . ?
C102 C110 C111 110.0(7) . . ?
C102 C110 C112 114.8(7) . . ?
C111 C110 H110 107.8 . . ?
C112 C110 H110 107.8 . . ?
C112 C110 C111 108.5(6) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C106 C113 H113 108.5 . . ?
C106 C113 C114 109.8(8) . . ?
C114 C113 H113 108.5 . . ?
C115 C113 C106 110.7(8) . . ?
C115 C113 H113 108.5 . . ?
C115 C113 C114 110.9(8) . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C115 H11J 109.5 . . ?
C113 C115 H11K 109.5 . . ?
C113 C115 H11L 109.5 . . ?
H11J C115 H11K 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C12 C121 H121 108.0 . . ?
C12 C121 C122 111.4(5) . . ?
C12 C121 C123 111.8(5) . . ?
C122 C121 H121 108.0 . . ?
C122 C121 C123 109.5(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 107.9 . . ?
C16 C161 C162 110.3(5) . . ?
C16 C161 C163 113.4(4) . . ?
C162 C161 H161 107.9 . . ?
C163 C161 H161 107.9 . . ?
C163 C161 C162 109.2(4) . . ?
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 107.7 . . ?
C22 C221 C222 112.9(5) . . ?
C22 C221 C223 111.6(5) . . ?
C222 C221 H221 107.7 . . ?
C222 C221 C223 109.1(5) . . ?
C223 C221 H221 107.7 . . ?
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 107.9 . . ?
C26 C261 C262 111.0(5) . . ?
C26 C261 C263 112.6(5) . . ?
C262 C261 H261 107.9 . . ?
C263 C261 H261 107.9 . . ?
C263 C261 C262 109.3(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 107.9 . . ?
C32 C321 C322 111.3(6) . . ?
C32 C321 C323 111.2(6) . . ?
C322 C321 H321 107.9 . . ?
C323 C321 H321 107.9 . . ?
C323 C321 C322 110.4(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 107.8 . . ?
C36 C361 C362 113.3(7) . . ?
C36 C361 C363 110.5(6) . . ?
C362 C361 H361 107.8 . . ?
C362 C361 C363 109.4(7) . . ?
C363 C361 H361 107.8 . . ?
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 108.0 . . ?
C42 C421 C422 112.4(5) . . ?
C42 C421 C423 111.7(4) . . ?
C422 C421 H421 108.0 . . ?
C422 C421 C423 108.6(5) . . ?
C423 C421 H421 108.0 . . ?
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 107.5 . . ?
C46 C461 C462 112.0(6) . . ?
C46 C461 C463 112.3(5) . . ?
C462 C461 H461 107.5 . . ?
C462 C461 C463 109.9(5) . . ?
C463 C461 H461 107.5 . . ?
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 108.1 . . ?
C52 C521 C523 109.9(6) . . ?
C522 C521 C52 113.0(6) . . ?
C522 C521 H521 108.1 . . ?
C522 C521 C523 109.3(6) . . ?
C523 C521 H521 108.1 . . ?
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 107.9 . . ?
C56 C561 C562 111.2(6) . . ?
C56 C561 C563 111.2(7) . . ?
C562 C561 H561 107.9 . . ?
C562 C561 C563 110.6(7) . . ?
C563 C561 H561 107.9 . . ?
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 107.9 . . ?
C622 C621 C62 111.7(5) . . ?
C622 C621 H621 107.9 . . ?
C623 C621 C62 111.9(5) . . ?
C623 C621 H621 107.9 . . ?
C623 C621 C622 109.5(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 107.9 . . ?
C66 C661 C662 111.3(5) . . ?
C66 C661 C663 112.2(6) . . ?
C662 C661 H661 107.9 . . ?
C663 C661 H661 107.9 . . ?
C663 C661 C662 109.5(5) . . ?
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 107.3 . . ?
C72 C721 C722 111.0(5) . . ?
C72 C721 C723 112.8(5) . . ?
C722 C721 H721 107.3 . . ?
C723 C721 H721 107.3 . . ?
C723 C721 C722 111.0(5) . . ?
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 108.1 . . ?
C76 C761 C762 110.7(5) . . ?
C76 C761 C763 112.3(5) . . ?
C762 C761 H761 108.1 . . ?
C762 C761 C763 109.3(5) . . ?
C763 C761 H761 108.1 . . ?
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 108.3 . . ?
C82 C821 C822 111.4(5) . . ?
C822 C821 H821 108.3 . . ?
C823 C821 C82 110.9(5) . . ?
C823 C821 H821 108.3 . . ?
C823 C821 C822 109.6(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 107.8 . . ?
C86 C861 C862 112.2(5) . . ?
C86 C861 C863 111.4(5) . . ?
C862 C861 H861 107.8 . . ?
C862 C861 C863 109.7(5) . . ?
C863 C861 H861 107.8 . . ?
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 107.5 . . ?
C92 C921 C922 111.8(5) . . ?
C922 C921 H921 107.5 . . ?
C923 C921 C92 112.0(5) . . ?
C923 C921 H921 107.5 . . ?
C923 C921 C922 110.4(5) . . ?
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 107.9 . . ?
C96 C961 C962 111.8(5) . . ?
C962 C961 H961 107.9 . . ?
C963 C961 C96 112.5(6) . . ?
C963 C961 H961 107.9 . . ?
C963 C961 C962 108.8(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 . . ?
H11M C11A H11N 109.5 . . ?
H11M C11A H11O 109.5 . . ?
H11N C11A H11O 109.5 . . ?
C12A C11A H11M 109.5 . . ?
C12A C11A H11N 109.5 . . ?
C12A C11A H11O 109.5 . . ?
C11A C12A H12G 108.2 . . ?
C11A C12A H12H 108.2 . . ?
H12G C12A H12H 107.4 . . ?
C13A C12A C11A 116(2) . . ?
C13A C12A H12G 108.2 . . ?
C13A C12A H12H 108.2 . . ?
C12A C13A H13A 104.5 . . ?
C12A C13A H13B 104.5 . . ?
C12A C13A C14A 131(2) . . ?
H13A C13A H13B 105.6 . . ?
C14A C13A H13A 104.5 . . ?
C14A C13A H13B 104.5 . . ?
C13A C14A H14A 100.2 . . ?
C13A C14A H14B 100.2 . . ?
H14A C14A H14B 104.2 . . ?
C15A C14A C13A 146(3) . . ?
C15A C14A H14A 100.2 . . ?
C15A C14A H14B 100.2 . . ?
C14A C15A H15A 98.2 . . ?
C14A C15A H15B 98.2 . . ?
C14A C15A C16A 153(3) . . ?
H15A C15A H15B 103.8 . . ?
C16A C15A H15A 98.2 . . ?
C16A C15A H15B 98.2 . . ?
C15A C16A H16G 109.5 . . ?
C15A C16A H16H 109.5 . . ?
C15A C16A H16I 109.5 . . ?
H16G C16A H16H 109.5 . . ?
H16G C16A H16I 109.5 . . ?
H16H C16A H16I 109.5 . . ?
Cl1 C1 H1C 108.0 . . ?
Cl1 C1 H1D 108.0 . . ?
Cl2 C1 Cl1 117(2) . . ?
Cl2 C1 H1C 108.0 . . ?
Cl2 C1 H1D 108.0 . . ?
H1C C1 H1D 107.2 . . ?
Cl1A C1C H1CA 104.4 . . ?
Cl1A C1C H1CB 104.4 . . ?
Cl2A C1C Cl1A 131(2) . . ?
Cl2A C1C H1CA 104.4 . . ?
Cl2A C1C H1CB 104.4 . . ?
H1CA C1C H1CB 105.6 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C22A C21A H21A 109.5 . . ?
C22A C21A H21B 109.5 . . ?
C22A C21A H21C 109.5 . . ?
C21A C22A H22G 103.0 . . ?
C21A C22A H22H 103.0 . . ?
C21A C22A C23A 137(2) . . ?
H22G C22A H22H 105.1 . . ?
C23A C22A H22G 103.0 . . ?
C23A C22A H22H 103.0 . . ?
H24A C24A H24B 106.3 . . ?
C23A C24A H24A 106.1 . . ?
C23A C24A H24B 106.1 . . ?
C23A C24A C25A 125.0(18) . . ?
C25A C24A H24A 106.1 . . ?
C25A C24A H24B 106.1 . . ?
C22A C23A C24A 117.0(17) . . ?
C22A C23A H23A 108.1 . . ?
C22A C23A H23B 108.1 . . ?
C24A C23A H23A 108.1 . . ?
C24A C23A H23B 108.1 . . ?
H23A C23A H23B 107.3 . . ?
C24A C25A H25A 102.9 . . ?
C24A C25A H25B 102.9 . . ?
C24A C25A C26A 137(2) . . ?
H25A C25A H25B 105.1 . . ?
C26A C25A H25A 102.9 . . ?
C26A C25A H25B 102.9 . . ?
C25A C26A H26G 109.5 . . ?
C25A C26A H26H 109.5 . . ?
C25A C26A H26I 109.5 . . ?
H26G C26A H26H 109.5 . . ?
H26G C26A H26I 109.5 . . ?
H26H C26A H26I 109.5 . . ?
C2A C1A H1A 120.0 . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A H1A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C6B C1B H1B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
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 Cu11 2.7221(9) . ?
Cu1 Cu12 2.6435(8) . ?
Cu1 O1 1.842(3) . ?
Cu1 O10 1.839(4) . ?
Cu2 Cu13 2.7080(8) . ?
Cu2 Cu14 2.6716(8) . ?
Cu2 O2 1.825(3) . ?
Cu2 O3 1.835(3) . ?
Cu3 Cu15 2.7115(8) . ?
Cu3 Cu16 2.6826(8) . ?
Cu3 O4 1.839(3) . ?
Cu3 O5 1.835(3) . ?
Cu4 Cu17 2.6542(8) . ?
Cu4 Cu18 2.7167(9) . ?
Cu4 O6 1.827(3) . ?
Cu4 O7 1.823(3) . ?
Cu5 Cu19 2.6632(9) . ?
Cu5 Cu20 2.7031(9) . ?
Cu5 O8 1.836(3) . ?
Cu5 O9 1.835(4) . ?
Cu6 Cu11 2.6490(9) . ?
Cu6 Cu12 2.7464(9) . ?
Cu6 O11 1.841(3) . ?
Cu6 O20 1.835(3) . ?
Cu7 Cu13 2.6564(8) . ?
Cu7 Cu14 2.7048(8) . ?
Cu7 O12 1.833(3) . ?
Cu7 O13 1.834(3) . ?
Cu8 Cu15 2.6799(8) . ?
Cu8 Cu16 2.6950(8) . ?
Cu8 O14 1.846(3) . ?
Cu8 O15 1.843(3) . ?
Cu9 Cu17 2.7080(9) . ?
Cu9 Cu18 2.6598(8) . ?
Cu9 O16 1.826(3) . ?
Cu9 O17 1.840(3) . ?
Cu10 Cu19 2.7247(8) . ?
Cu10 Cu20 2.6579(9) . ?
Cu10 O18 1.843(3) . ?
Cu10 O19 1.832(3) . ?
Cu11 Cu20 2.6083(9) . ?
Cu11 O10 1.843(4) . ?
Cu11 O20 1.850(3) . ?
Cu12 Cu13 2.6564(9) . ?
Cu12 O1 1.855(3) . ?
Cu12 O11 1.843(3) . ?
Cu13 O2 1.844(3) . ?
Cu13 O12 1.847(3) . ?
Cu14 Cu15 2.6526(8) . ?
Cu14 O3 1.854(3) . ?
Cu14 O13 1.851(3) . ?
Cu15 O4 1.851(3) . ?
Cu15 O14 1.863(3) . ?
Cu16 Cu17 2.6216(8) . ?
Cu16 O5 1.870(3) . ?
Cu16 O15 1.860(3) . ?
Cu17 O6 1.852(3) . ?
Cu17 O16 1.845(3) . ?
Cu18 Cu19 2.6508(9) . ?
Cu18 O7 1.844(3) . ?
Cu18 O17 1.855(3) . ?
Cu19 O8 1.869(3) . ?
Cu19 O18 1.851(3) . ?
Cu20 O9 1.838(3) . ?
Cu20 O19 1.837(3) . ?
Si1 O1 1.636(4) . ?
Si1 O2 1.637(3) . ?
Si1 N1 1.716(4) . ?
Si1 C10 1.845(5) . ?
Si2 O3 1.644(3) . ?
Si2 O4 1.636(3) . ?
Si2 N2 1.722(4) . ?
Si2 C20 1.863(5) . ?
Si3 O5 1.629(3) . ?
Si3 O6 1.633(4) . ?
Si3 N3 1.729(4) . ?
Si3 C30 1.865(6) . ?
Si4 O7 1.636(4) . ?
Si4 O8 1.635(4) . ?
Si4 N4 1.728(4) . ?
Si4 C40 1.864(6) . ?
Si5 O9 1.630(4) . ?
Si5 O10 1.629(4) . ?
Si5 N5 1.719(5) . ?
Si5 C50 1.859(6) . ?
Si6 O11 1.635(3) . ?
Si6 O12 1.642(4) . ?
Si6 N6 1.718(4) . ?
Si6 C60 1.852(5) . ?
Si7 O13 1.635(3) . ?
Si7 O14 1.629(3) . ?
Si7 N7 1.721(4) . ?
Si7 C70 1.852(5) . ?
Si8 O15 1.633(3) . ?
Si8 O16 1.637(3) . ?
Si8 N8 1.722(4) . ?
Si8 C80 1.858(5) . ?
Si9 O17 1.634(3) . ?
Si9 O18 1.639(3) . ?
Si9 N9 1.718(4) . ?
Si9 C90 1.865(5) . ?
Si10 O19 1.638(4) . ?
Si10 O20 1.637(4) . ?
Si10 N10 1.717(5) . ?
Si10 C100 1.856(6) . ?
Si11 N1 1.756(4) . ?
Si11 C17 1.866(6) . ?
Si11 C18 1.873(6) . ?
Si11 C19 1.866(6) . ?
Si12 N2 1.763(4) . ?
Si12 C27 1.861(6) . ?
Si12 C28 1.850(6) . ?
Si12 C29 1.856(6) . ?
Si13 N3 1.750(4) . ?
Si13 C37 1.861(7) . ?
Si13 C38 1.863(7) . ?
Si13 C39 1.846(7) . ?
Si14 N4 1.752(4) . ?
Si14 C47 1.865(6) . ?
Si14 C48 1.862(5) . ?
Si14 C49 1.871(6) . ?
Si15 C57 1.92(3) . ?
Si15 C58 1.86(3) . ?
Si15 C59 1.89(3) . ?
Si15 N5 1.82(2) . ?
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 . ?
Si5A C57A 1.895(17) . ?
Si5A C58A 1.898(18) . ?
Si5A C59A 1.875(18) . ?
Si5A N5 1.718(12) . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
Si16 N6 1.761(4) . ?
Si16 C67 1.865(6) . ?
Si16 C68 1.877(6) . ?
Si16 C69 1.859(6) . ?
Si17 N7 1.760(4) . ?
Si17 C77 1.868(7) . ?
Si17 C78 1.875(6) . ?
Si17 C79 1.858(7) . ?
Si18 N8 1.759(4) . ?
Si18 C87 1.856(6) . ?
Si18 C88 1.853(6) . ?
Si18 C89 1.873(5) . ?
Si19 N9 1.760(4) . ?
Si19 C97 1.855(6) . ?
Si19 C98 1.872(6) . ?
Si19 C99 1.873(5) . ?
Si20 C107 1.89(3) . ?
Si20 C108 1.82(3) . ?
Si20 C109 1.90(2) . ?
Si20 N10 1.848(16) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
Si2A C07A 1.865(16) . ?
Si2A C08A 1.853(16) . ?
Si2A C09A 1.907(16) . ?
Si2A N10 1.738(10) . ?
C07A H07A 0.9800 . ?
C07A H07B 0.9800 . ?
C07A H07C 0.9800 . ?
C08A H08A 0.9800 . ?
C08A H08B 0.9800 . ?
C08A H08C 0.9800 . ?
C09A H09A 0.9800 . ?
C09A H09B 0.9800 . ?
C09A H09C 0.9800 . ?
N1 C11 1.458(6) . ?
N2 C21 1.467(6) . ?
N3 C31 1.456(7) . ?
N4 C41 1.463(6) . ?
N5 C51 1.470(8) . ?
N6 C61 1.461(6) . ?
N7 C71 1.457(6) . ?
N8 C81 1.462(6) . ?
N9 C91 1.462(6) . ?
N10 C101 1.447(7) . ?
C10 H10J 0.9800 . ?
C10 H10K 0.9800 . ?
C10 H10L 0.9800 . ?
C11 C12 1.402(7) . ?
C11 C16 1.407(7) . ?
C12 C13 1.396(9) . ?
C12 C121 1.514(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.368(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(8) . ?
C16 C161 1.507(7) . ?
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 1.407(7) . ?
C21 C26 1.405(7) . ?
C22 C23 1.378(7) . ?
C22 C221 1.513(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.369(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(7) . ?
C26 C261 1.513(7) . ?
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 1.399(9) . ?
C31 C36 1.420(9) . ?
C32 C33 1.402(9) . ?
C32 C321 1.495(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.368(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.366(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.430(10) . ?
C36 C361 1.506(10) . ?
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 1.403(7) . ?
C41 C46 1.407(7) . ?
C42 C43 1.404(8) . ?
C42 C421 1.508(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.365(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.348(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.403(8) . ?
C46 C461 1.512(8) . ?
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 1.429(9) . ?
C51 C56 1.405(9) . ?
C52 C53 1.380(9) . ?
C52 C521 1.513(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.358(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(10) . ?
C56 C561 1.513(10) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.397(7) . ?
C61 C66 1.412(7) . ?
C62 C63 1.408(8) . ?
C62 C621 1.532(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.365(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.365(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.393(8) . ?
C66 C661 1.515(8) . ?
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 1.412(8) . ?
C71 C76 1.396(7) . ?
C72 C73 1.378(7) . ?
C72 C721 1.513(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.377(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.378(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.398(8) . ?
C76 C761 1.520(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 1.390(7) . ?
C81 C86 1.409(7) . ?
C82 C83 1.406(8) . ?
C82 C821 1.536(8) . ?
C83 H83 0.9500 . ?
C83 C84 1.361(8) . ?
C84 H84 0.9500 . ?
C84 C85 1.373(8) . ?
C85 H85 0.9500 . ?
C85 C86 1.396(7) . ?
C86 C861 1.516(7) . ?
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 1.409(7) . ?
C91 C96 1.404(7) . ?
C92 C93 1.384(7) . ?
C92 C921 1.530(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.368(8) . ?
C94 H94 0.9500 . ?
C94 C95 1.370(8) . ?
C95 H95 0.9500 . ?
C95 C96 1.383(8) . ?
C96 C961 1.528(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 H10M 0.9800 . ?
C100 H10N 0.9800 . ?
C100 H10O 0.9800 . ?
C101 C102 1.410(8) . ?
C101 C106 1.415(9) . ?
C102 C103 1.378(9) . ?
C102 C110 1.475(9) . ?
C103 H103 0.9500 . ?
C103 C104 1.329(11) . ?
C104 H104 0.9500 . ?
C104 C105 1.394(13) . ?
C105 H105 0.9500 . ?
C105 C106 1.406(11) . ?
C106 C113 1.514(11) . ?
C110 H110 1.0000 . ?
C110 C111 1.554(10) . ?
C110 C112 1.506(10) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H113 1.0000 . ?
C113 C114 1.538(12) . ?
C113 C115 1.508(11) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C121 H121 1.0000 . ?
C121 C122 1.534(8) . ?
C121 C123 1.543(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 1.551(7) . ?
C161 C163 1.518(7) . ?
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 1.535(8) . ?
C221 C223 1.542(8) . ?
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 1.536(8) . ?
C261 C263 1.521(8) . ?
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 1.551(8) . ?
C321 C323 1.530(8) . ?
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 1.538(9) . ?
C361 C363 1.543(10) . ?
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 1.540(7) . ?
C421 C423 1.551(7) . ?
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 1.531(9) . ?
C461 C463 1.543(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 1.509(8) . ?
C521 C523 1.550(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 1.541(10) . ?
C561 C563 1.550(10) . ?
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 1.528(8) . ?
C621 C623 1.525(8) . ?
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 1.547(8) . ?
C661 C663 1.539(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 1.549(8) . ?
C721 C723 1.536(8) . ?
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 1.537(8) . ?
C761 C763 1.543(7) . ?
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 1.556(8) . ?
C821 C823 1.533(7) . ?
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 1.528(8) . ?
C861 C863 1.531(8) . ?
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 1.536(8) . ?
C921 C923 1.530(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 1.533(8) . ?
C961 C963 1.511(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 . ?
C11A H11M 0.9800 . ?
C11A H11N 0.9800 . ?
C11A H11O 0.9800 . ?
C11A C12A 1.40(2) . ?
C12A H12G 0.9900 . ?
C12A H12H 0.9900 . ?
C12A C13A 1.29(2) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.52(2) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.25(2) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.32(2) . ?
C16A H16G 0.9800 . ?
C16A H16H 0.9800 . ?
C16A H16I 0.9800 . ?
Cl1 C1 1.74(3) . ?
Cl2 C1 1.48(3) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
Cl1A C1C 1.72(3) . ?
Cl2A C1C 1.70(3) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21A C22A 1.11(2) . ?
C22A H22G 0.9900 . ?
C22A H22H 0.9900 . ?
C22A C23A 1.205(19) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C23A 1.276(16) . ?
C24A C25A 1.34(2) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.54(3) . ?
C26A H26G 0.9800 . ?
C26A H26H 0.9800 . ?
C26A H26I 0.9800 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C1B H1B 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
