#------------------------------------------------------------------------------
#$Date: 2022-10-05 17:31:13 +0300 (Wed, 05 Oct 2022) $
#$Revision: 278361 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711410.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_7711410
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         'C192 H348 Cu24 N12 O24 Si24, 4(C7 H8)'
_chemical_formula_sum            'C220 H380 Cu24 N12 O24 Si24'
_chemical_formula_weight         5776.46
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                116.54(3)
_cell_angle_beta                 99.06(3)
_cell_angle_gamma                102.29(3)
_cell_formula_units_Z            1
_cell_length_a                   18.463(4)
_cell_length_b                   20.693(4)
_cell_length_c                   23.117(5)
_cell_measurement_reflns_used    28146
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.0245
_cell_measurement_theta_min      2.7966
_cell_volume                     7391(4)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.438
_diffrn_measured_fraction_theta_max 0.987
_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  0.0000
_diffrn_reflns_av_unetI/netI     0.1169
_diffrn_reflns_Laue_measured_fraction_full 0.438
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25202
_diffrn_reflns_point_group_measured_fraction_full 0.438
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         18.999
_diffrn_reflns_theta_min         3.015
_diffrn_source                   'Enhanced (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_T_max  0.6092
_exptl_absorpt_correction_T_min  0.6002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1345
_refine_ls_number_reflns         11721
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1414P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7280
_reflns_number_total             11721
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01018f2.cif
_cod_data_source_block           wjj-110610
_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_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        7391(3)
_cod_database_code               7711410
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.609
_shelx_estimated_absorpt_t_min   0.600
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C81-C87
 1.55 with sigma of 0.05
3. Rigid bond restraints
 C67, C68, C69, C67A, C68A, C69A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C67 \\sim C68 \\sim C69 \\sim C67A \\sim C68A \\sim C69A: within 6A with sigma
of 0.02 and sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C621) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=
 Sof(H68F)=Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=1-FVAR(1)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C121(H121), C161(H161), C221(H221), C261(H261), C321(H321), C361(H361),
 C421(H421), C461(H461), C521(H521), C561(H561), C621(H621), C661(H661)
6.b Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C67(H67A,H67B,H67C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C67A(H67D,H67E,H67F), C68A(H68D,H68E,H68F),
 C69A(H69D,H69E,H69F), C423(H42D,H42E,H42F)
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), C72(H72), C73(H73), C74(H74), C75(H75),
 C76(H76), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86)
6.d Fitted hexagon refined as free rotating group:
 C11(C12,C13,C14,C15,C16), C21(C22,C23,C24,C25,C26), C31(C32,C33,C34,C35,C36),
 C41(C42,C43,C44,C45,C46), C51(C52,C53,C54,C55,C56), C61(C62,C63,C64,C65,C66),
 C71(C72,C73,C74,C75,C76), C81(C82,C83,C84,C85,C86)
6.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), 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), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C), 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), 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), C77(H77A,H77B,H77C),
 C87(H87A,H87B,H87C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.43034(11) 0.19733(10) 0.94983(9) 0.0714(6) Uani 1 1 d . . . . .
Cu2 Cu 0.64513(11) 0.27523(10) 0.96041(9) 0.0711(6) Uani 1 1 d . . . . .
Cu3 Cu 0.34373(11) 0.22616(10) 0.70184(9) 0.0734(6) Uani 1 1 d . . . . .
Cu4 Cu 0.56445(11) 0.29537(10) 0.71982(9) 0.0689(6) Uani 1 1 d . . . . .
Cu5 Cu 0.30877(11) 0.48925(10) 0.74816(9) 0.0717(6) Uani 1 1 d . . . . .
Cu6 Cu 0.52931(10) 0.57630(10) 0.77157(9) 0.0677(6) Uani 1 1 d . . . . .
Cu7 Cu 0.58297(11) 0.37610(10) 1.17371(9) 0.0707(6) Uani 1 1 d . . . . .
Cu8 Cu 0.56649(11) 0.27597(10) 1.04707(9) 0.0717(6) Uani 1 1 d . . . . .
Cu9 Cu 0.50946(11) 0.19220(11) 0.86216(9) 0.0737(6) Uani 1 1 d . . . . .
Cu10 Cu 0.47500(11) 0.21064(10) 0.75654(9) 0.0711(6) Uani 1 1 d . . . . .
Cu11 Cu 0.43494(11) 0.30901(10) 0.66163(9) 0.0692(6) Uani 1 1 d . . . . .
Cu12 Cu 0.42114(11) 0.44319(10) 0.69097(9) 0.0708(6) Uani 1 1 d . . . . .
Si1 Si 0.4247(3) 0.2545(2) 1.1024(2) 0.0658(13) Uani 1 1 d . . . . .
Si2 Si 0.7240(3) 0.3979(3) 1.1174(2) 0.0698(13) Uani 1 1 d . . . . .
Si3 Si 0.3373(3) 0.1672(3) 0.8090(2) 0.0735(13) Uani 1 1 d . . . . .
Si4 Si 0.6474(2) 0.2366(2) 0.8109(2) 0.0637(12) Uani 1 1 d . . . . .
Si5 Si 0.2684(3) 0.3148(2) 0.6437(2) 0.0673(13) Uani 1 1 d . . . . .
Si6 Si 0.5894(3) 0.4373(2) 0.7024(2) 0.0667(13) Uani 1 1 d . . . . .
Si11 Si 0.4670(3) 0.1129(2) 1.0866(2) 0.0738(13) Uani 1 1 d . . . . .
Si21 Si 0.8413(3) 0.3109(3) 1.0890(2) 0.0785(14) Uani 1 1 d . . . . .
Si31 Si 0.2512(3) 0.0105(3) 0.7895(2) 0.0892(15) Uani 1 1 d . . . . .
Si41 Si 0.6531(3) 0.0788(3) 0.7810(2) 0.0779(14) Uani 1 1 d . . . . .
Si51 Si 0.2247(3) 0.3457(3) 0.5268(2) 0.0894(15) Uani 1 1 d . . . . .
Si61 Si 0.5916(3) 0.3991(3) 0.5578(3) 0.1033(18) Uani 1 1 d . . . . .
O11 O 0.4818(5) 0.3350(5) 1.1669(5) 0.068(3) Uani 1 1 d . . . . .
O12 O 0.4662(5) 0.2339(5) 1.0403(4) 0.062(3) Uani 1 1 d . . . . .
O21 O 0.6829(5) 0.4195(5) 1.1779(5) 0.073(3) Uani 1 1 d . . . . .
O22 O 0.6676(5) 0.3177(5) 1.0524(4) 0.069(3) Uani 1 1 d . . . . .
O31 O 0.4064(5) 0.1593(6) 0.8573(5) 0.078(3) Uani 1 1 d . . . . .
O32 O 0.3722(6) 0.1888(6) 0.7559(5) 0.087(3) Uani 1 1 d . . . . .
O41 O 0.6124(5) 0.2250(5) 0.8684(4) 0.066(3) Uani 1 1 d . . . . .
O42 O 0.5766(5) 0.2384(5) 0.7594(4) 0.065(3) Uani 1 1 d . . . . .
O51 O 0.3306(5) 0.2702(5) 0.6485(5) 0.069(3) Uani 1 1 d . . . . .
O52 O 0.3155(5) 0.4057(5) 0.6765(5) 0.073(3) Uani 1 1 d . . . . .
O61 O 0.5392(6) 0.3492(5) 0.6784(5) 0.077(3) Uani 1 1 d . . . . .
O62 O 0.5259(5) 0.4825(5) 0.7053(5) 0.068(3) Uani 1 1 d . . . . .
N1 N 0.4211(6) 0.1810(6) 1.1190(5) 0.061(3) Uani 1 1 d . . . . .
N2 N 0.8096(6) 0.3839(6) 1.1419(6) 0.067(3) Uani 1 1 d . . . . .
N3 N 0.2672(6) 0.0799(7) 0.7639(6) 0.070(3) Uani 1 1 d . . . . .
N4 N 0.6796(6) 0.1604(5) 0.7730(5) 0.054(3) Uani 1 1 d . . . . .
N5 N 0.2227(6) 0.2848(7) 0.5599(6) 0.064(3) Uani 1 1 d . . . . .
N6 N 0.6391(7) 0.4368(7) 0.6428(6) 0.070(4) Uani 1 1 d . . . . .
C10 C 0.3330(8) 0.2664(8) 1.0762(7) 0.079(5) Uani 1 1 d . . . . .
H10A H 0.3423 0.3168 1.0800 0.119 Uiso 1 1 calc GR . . . .
H10B H 0.3011 0.2622 1.1053 0.119 Uiso 1 1 calc GR . . . .
H10C H 0.3060 0.2268 1.0293 0.119 Uiso 1 1 calc GR . . . .
C11 C 0.3747(8) 0.1738(7) 1.1653(7) 0.066(4) Uani 1 1 d . . . . .
C12 C 0.2963(9) 0.1319(6) 1.1391(5) 0.069(4) Uani 1 1 d G . . . .
C13 C 0.2542(6) 0.1238(6) 1.1816(8) 0.085(5) Uani 1 1 d G . . . .
H13 H 0.2006 0.0952 1.1637 0.102 Uiso 1 1 calc R . . . .
C14 C 0.2904(9) 0.1576(7) 1.2503(7) 0.084(5) Uani 1 1 d G . . . .
H14 H 0.2616 0.1520 1.2793 0.101 Uiso 1 1 calc R . . . .
C15 C 0.3687(9) 0.1994(7) 1.2765(5) 0.088(5) Uani 1 1 d G . . . .
H15 H 0.3935 0.2225 1.3234 0.105 Uiso 1 1 calc R . . . .
C16 C 0.4109(6) 0.2075(6) 1.2340(8) 0.079(5) Uani 1 1 d G . . . .
C17 C 0.4506(9) 0.0466(8) 1.1209(8) 0.090(5) Uani 1 1 d . . . . .
H17A H 0.4034 0.0034 1.0913 0.134 Uiso 1 1 calc GR . . . .
H17B H 0.4450 0.0737 1.1663 0.134 Uiso 1 1 calc GR . . . .
H17C H 0.4949 0.0279 1.1231 0.134 Uiso 1 1 calc GR . . . .
C18 C 0.4299(9) 0.0558(8) 0.9912(7) 0.083(5) Uani 1 1 d . . . . .
H18A H 0.3804 0.0164 0.9775 0.124 Uiso 1 1 calc R . . . .
H18B H 0.4676 0.0317 0.9733 0.124 Uiso 1 1 calc R . . . .
H18C H 0.4225 0.0897 0.9735 0.124 Uiso 1 1 calc R . . . .
C19 C 0.5738(9) 0.1613(8) 1.1145(9) 0.094(5) Uani 1 1 d . . . . .
H19A H 0.5977 0.1578 1.1535 0.142 Uiso 1 1 calc GR . . . .
H19B H 0.5841 0.2150 1.1272 0.142 Uiso 1 1 calc GR . . . .
H19C H 0.5955 0.1364 1.0775 0.142 Uiso 1 1 calc GR . . . .
C20 C 0.7324(9) 0.4711(9) 1.0928(8) 0.096(5) Uani 1 1 d . . . . .
H20A H 0.6810 0.4745 1.0791 0.144 Uiso 1 1 calc GR . . . .
H20B H 0.7549 0.4577 1.0550 0.144 Uiso 1 1 calc GR . . . .
H20C H 0.7659 0.5204 1.1312 0.144 Uiso 1 1 calc GR . . . .
C21 C 0.8567(6) 0.4356(8) 1.2109(5) 0.073(4) Uani 1 1 d . . . . .
C22 C 0.8508(7) 0.4144(6) 1.2597(9) 0.082(5) Uani 1 1 d G . . . .
C23 C 0.8990(9) 0.4616(10) 1.3254(7) 0.089(5) Uani 1 1 d G . . . .
H23 H 0.8950 0.4472 1.3587 0.106 Uiso 1 1 calc R . . . .
C24 C 0.9530(7) 0.5300(9) 1.3424(5) 0.111(7) Uani 1 1 d G . . . .
H24 H 0.9859 0.5623 1.3873 0.134 Uiso 1 1 calc R . . . .
C25 C 0.9589(6) 0.5512(6) 1.2937(9) 0.080(5) Uani 1 1 d G . . . .
H25 H 0.9959 0.5980 1.3053 0.096 Uiso 1 1 calc R . . . .
C26 C 0.9108(8) 0.5040(9) 1.2280(7) 0.067(4) Uani 1 1 d G . . . .
C27 C 0.8492(9) 0.3198(9) 1.0138(7) 0.086(5) Uani 1 1 d . . . . .
H27A H 0.8553 0.3724 1.0244 0.129 Uiso 1 1 calc R . . . .
H27B H 0.8023 0.2852 0.9763 0.129 Uiso 1 1 calc R . . . .
H27C H 0.8943 0.3064 1.0010 0.129 Uiso 1 1 calc R . . . .
C28 C 0.9403(9) 0.3155(9) 1.1325(8) 0.095(5) Uani 1 1 d . . . . .
H28A H 0.9771 0.3666 1.1512 0.143 Uiso 1 1 calc GR . . . .
H28B H 0.9586 0.2778 1.0997 0.143 Uiso 1 1 calc GR . . . .
H28C H 0.9363 0.3043 1.1691 0.143 Uiso 1 1 calc GR . . . .
C29 C 0.7777(9) 0.2134(8) 1.0619(8) 0.094(5) Uani 1 1 d . . . . .
H29A H 0.7281 0.2021 1.0308 0.141 Uiso 1 1 calc GR . . . .
H29B H 0.7687 0.2109 1.1016 0.141 Uiso 1 1 calc GR . . . .
H29C H 0.8029 0.1760 1.0390 0.141 Uiso 1 1 calc GR . . . .
C30 C 0.3059(9) 0.2477(9) 0.8641(9) 0.101(6) Uani 1 1 d . . . . .
H30A H 0.3515 0.2914 0.8965 0.151 Uiso 1 1 calc GR . . . .
H30B H 0.2742 0.2316 0.8886 0.151 Uiso 1 1 calc GR . . . .
H30C H 0.2753 0.2624 0.8362 0.151 Uiso 1 1 calc GR . . . .
C31 C 0.2200(7) 0.0654(6) 0.7016(6) 0.071(4) Uani 1 1 d . . . . .
C32 C 0.1553(8) 0.0895(6) 0.7021(6) 0.083(5) Uani 1 1 d G . . . .
C33 C 0.1102(6) 0.0799(7) 0.6429(9) 0.096(6) Uani 1 1 d G . . . .
H33 H 0.0660 0.0964 0.6433 0.115 Uiso 1 1 calc R . . . .
C34 C 0.1299(9) 0.0461(7) 0.5832(6) 0.117(7) Uani 1 1 d G . . . .
H34 H 0.0991 0.0395 0.5427 0.140 Uiso 1 1 calc R . . . .
C35 C 0.1946(10) 0.0219(6) 0.5827(6) 0.101(6) Uani 1 1 d G . . . .
H35 H 0.2081 -0.0012 0.5418 0.121 Uiso 1 1 calc R . . . .
C36 C 0.2397(7) 0.0315(6) 0.6419(9) 0.089(5) Uani 1 1 d G . . . .
C37 C 0.1665(10) -0.0731(9) 0.7278(9) 0.114(6) Uani 1 1 d . . . . .
H37A H 0.1840 -0.1128 0.6964 0.172 Uiso 1 1 calc GR . . . .
H37B H 0.1328 -0.0579 0.7025 0.172 Uiso 1 1 calc GR . . . .
H37C H 0.1377 -0.0930 0.7517 0.172 Uiso 1 1 calc GR . . . .
C38 C 0.2317(10) 0.0536(10) 0.8739(8) 0.102(6) Uani 1 1 d . . . . .
H38A H 0.2028 0.0889 0.8762 0.152 Uiso 1 1 calc GR . . . .
H38B H 0.2809 0.0812 0.9099 0.152 Uiso 1 1 calc GR . . . .
H38C H 0.2010 0.0130 0.8796 0.152 Uiso 1 1 calc GR . . . .
C39 C 0.3366(10) -0.0224(10) 0.7961(9) 0.113(6) Uani 1 1 d . . . . .
H39A H 0.3429 -0.0504 0.7511 0.170 Uiso 1 1 calc GR . . . .
H39B H 0.3289 -0.0561 0.8155 0.170 Uiso 1 1 calc GR . . . .
H39C H 0.3831 0.0217 0.8253 0.170 Uiso 1 1 calc GR . . . .
C40 C 0.7247(8) 0.3281(7) 0.8514(7) 0.075(5) Uani 1 1 d . . . . .
H40A H 0.7027 0.3697 0.8690 0.113 Uiso 1 1 calc GR . . . .
H40B H 0.7502 0.3315 0.8182 0.113 Uiso 1 1 calc GR . . . .
H40C H 0.7627 0.3322 0.8886 0.113 Uiso 1 1 calc GR . . . .
C41 C 0.7228(9) 0.1558(6) 0.7245(6) 0.071(5) Uani 1 1 d . . . . .
C42 C 0.8030(9) 0.1800(6) 0.7493(5) 0.080(5) Uani 1 1 d G . . . .
C43 C 0.8481(6) 0.1721(6) 0.7053(8) 0.094(6) Uani 1 1 d G . . . .
H43 H 0.9030 0.1886 0.7222 0.113 Uiso 1 1 calc R . . . .
C44 C 0.8131(8) 0.1399(6) 0.6366(7) 0.087(5) Uani 1 1 d G . . . .
H44 H 0.8440 0.1345 0.6066 0.105 Uiso 1 1 calc R . . . .
C45 C 0.7329(8) 0.1157(6) 0.6119(5) 0.081(5) Uani 1 1 d G U . . .
H45 H 0.7090 0.0938 0.5649 0.097 Uiso 1 1 calc R . . . .
C46 C 0.6877(6) 0.1237(6) 0.6558(7) 0.074(5) Uani 1 1 d G . . . .
C47 C 0.6932(9) 0.0045(8) 0.7253(8) 0.094(5) Uani 1 1 d . . . . .
H47A H 0.6675 -0.0142 0.6777 0.140 Uiso 1 1 calc GR . . . .
H47B H 0.6838 -0.0381 0.7343 0.140 Uiso 1 1 calc GR . . . .
H47C H 0.7490 0.0273 0.7350 0.140 Uiso 1 1 calc GR . . . .
C48 C 0.6959(9) 0.1036(8) 0.8697(7) 0.085(5) Uani 1 1 d . . . . .
H48A H 0.6723 0.1379 0.8995 0.128 Uiso 1 1 calc GR . . . .
H48B H 0.7519 0.1289 0.8834 0.128 Uiso 1 1 calc GR . . . .
H48C H 0.6862 0.0569 0.8728 0.128 Uiso 1 1 calc GR . . . .
C49 C 0.5483(8) 0.0346(8) 0.7538(8) 0.078(5) Uani 1 1 d . . . . .
H49A H 0.5244 0.0728 0.7779 0.118 Uiso 1 1 calc GR . . . .
H49B H 0.5355 -0.0071 0.7638 0.118 Uiso 1 1 calc GR . . . .
H49C H 0.5285 0.0144 0.7051 0.118 Uiso 1 1 calc GR . . . .
C50 C 0.2001(8) 0.3007(9) 0.6911(7) 0.088(5) Uani 1 1 d . . . . .
H50A H 0.2286 0.3233 0.7387 0.132 Uiso 1 1 calc GR . . . .
H50B H 0.1744 0.2460 0.6721 0.132 Uiso 1 1 calc GR . . . .
H50C H 0.1611 0.3254 0.6875 0.132 Uiso 1 1 calc GR . . . .
C51 C 0.1777(10) 0.2061(6) 0.5154(5) 0.067(4) Uani 1 1 d . . . . .
C52 C 0.2154(7) 0.1568(11) 0.4799(8) 0.081(5) Uani 1 1 d G . . . .
C53 C 0.1739(12) 0.0805(9) 0.4344(7) 0.105(6) Uani 1 1 d G . . . .
H53 H 0.1996 0.0468 0.4102 0.126 Uiso 1 1 calc R . . . .
C54 C 0.0947(12) 0.0536(7) 0.4243(6) 0.110(7) Uani 1 1 d G . . . .
H54 H 0.0663 0.0015 0.3932 0.133 Uiso 1 1 calc R . . . .
C55 C 0.0570(7) 0.1030(12) 0.4598(9) 0.103(6) Uani 1 1 d G . . . .
H55 H 0.0029 0.0846 0.4529 0.124 Uiso 1 1 calc R . . . .
C56 C 0.0986(10) 0.1792(10) 0.5053(7) 0.093(6) Uani 1 1 d G . . . .
C57 C 0.1847(10) 0.4217(9) 0.5689(9) 0.114(7) Uani 1 1 d . . . . .
H57A H 0.1343 0.4000 0.5728 0.172 Uiso 1 1 calc GR . . . .
H57B H 0.1782 0.4473 0.5425 0.172 Uiso 1 1 calc GR . . . .
H57C H 0.2200 0.4587 0.6141 0.172 Uiso 1 1 calc GR . . . .
C58 C 0.1697(9) 0.2918(10) 0.4364(8) 0.106(6) Uani 1 1 d . . . . .
H58A H 0.1150 0.2703 0.4315 0.160 Uiso 1 1 calc GR . . . .
H58B H 0.1900 0.2504 0.4123 0.160 Uiso 1 1 calc GR . . . .
H58C H 0.1750 0.3260 0.4176 0.160 Uiso 1 1 calc GR . . . .
C59 C 0.3236(10) 0.3908(10) 0.5301(8) 0.115(7) Uani 1 1 d . . . . .
H59A H 0.3410 0.3528 0.4968 0.173 Uiso 1 1 calc GR . . . .
H59B H 0.3583 0.4117 0.5754 0.173 Uiso 1 1 calc GR . . . .
H59C H 0.3241 0.4321 0.5200 0.173 Uiso 1 1 calc GR . . . .
C60 C 0.6586(9) 0.4821(9) 0.7882(7) 0.086(5) Uani 1 1 d . . . . .
H60A H 0.6298 0.4831 0.8206 0.129 Uiso 1 1 calc GR . . . .
H60B H 0.6887 0.5343 0.8018 0.129 Uiso 1 1 calc GR . . . .
H60C H 0.6937 0.4524 0.7872 0.129 Uiso 1 1 calc GR . . . .
C61 C 0.7217(6) 0.4748(9) 0.6663(5) 0.072(4) Uani 1 1 d . . . . .
C62 C 0.7523(10) 0.5520(9) 0.6880(6) 0.072(5) Uani 1 1 d G . . . .
C63 C 0.8319(11) 0.5857(6) 0.7055(5) 0.095(6) Uani 1 1 d G . . . .
H63 H 0.8528 0.6384 0.7204 0.114 Uiso 1 1 calc R . . . .
C64 C 0.8808(6) 0.5422(11) 0.7013(6) 0.106(6) Uani 1 1 d G . . . .
H64 H 0.9352 0.5652 0.7132 0.128 Uiso 1 1 calc R . . . .
C65 C 0.8502(9) 0.4650(11) 0.6795(6) 0.081(5) Uani 1 1 d G . . . .
H65 H 0.8836 0.4352 0.6766 0.098 Uiso 1 1 calc R . . . .
C66 C 0.7706(10) 0.4313(6) 0.6620(5) 0.068(4) Uani 1 1 d G . . . .
C67 C 0.5245(16) 0.3052(16) 0.5204(12) 0.099(7) Uani 0.69(2) 1 d . U P A 2
H67A H 0.4719 0.3080 0.5185 0.148 Uiso 0.69(2) 1 calc R . P A 2
H67B H 0.5375 0.2818 0.5476 0.148 Uiso 0.69(2) 1 calc R . P A 2
H67C H 0.5273 0.2742 0.4746 0.148 Uiso 0.69(2) 1 calc R . P A 2
C68 C 0.663(2) 0.411(3) 0.512(3) 0.076(7) Uani 0.69(2) 1 d . U P A 2
H68A H 0.6841 0.4650 0.5256 0.114 Uiso 0.69(2) 1 calc R . P A 2
H68B H 0.6370 0.3817 0.4629 0.114 Uiso 0.69(2) 1 calc R . P A 2
H68C H 0.7049 0.3923 0.5219 0.114 Uiso 0.69(2) 1 calc R . P A 2
C69 C 0.5372(14) 0.4706(17) 0.5534(13) 0.091(6) Uani 0.69(2) 1 d . U P A 2
H69A H 0.5727 0.5231 0.5810 0.137 Uiso 0.69(2) 1 calc R . P A 2
H69B H 0.4923 0.4653 0.5705 0.137 Uiso 0.69(2) 1 calc R . P A 2
H69C H 0.5199 0.4588 0.5064 0.137 Uiso 0.69(2) 1 calc R . P A 2
C67A C 0.566(3) 0.274(3) 0.514(3) 0.090(9) Uani 0.31(2) 1 d . U P A 1
H67D H 0.5212 0.2538 0.5262 0.135 Uiso 0.31(2) 1 calc R . P A 1
H67E H 0.6108 0.2634 0.5315 0.135 Uiso 0.31(2) 1 calc R . P A 1
H67F H 0.5532 0.2497 0.4646 0.135 Uiso 0.31(2) 1 calc R . P A 1
C68A C 0.674(6) 0.396(7) 0.514(7) 0.093(10) Uani 0.31(2) 1 d . U P A 1
H68D H 0.7021 0.4480 0.5250 0.140 Uiso 0.31(2) 1 calc R . P A 1
H68E H 0.6521 0.3637 0.4654 0.140 Uiso 0.31(2) 1 calc R . P A 1
H68F H 0.7105 0.3756 0.5310 0.140 Uiso 0.31(2) 1 calc R . P A 1
C69A C 0.504(3) 0.404(4) 0.528(3) 0.096(9) Uani 0.31(2) 1 d . U P A 1
H69D H 0.5081 0.4571 0.5430 0.143 Uiso 0.31(2) 1 calc R . P A 1
H69E H 0.4661 0.3821 0.5446 0.143 Uiso 0.31(2) 1 calc R . P A 1
H69F H 0.4885 0.3748 0.4783 0.143 Uiso 0.31(2) 1 calc R . P A 1
C121 C 0.2494(10) 0.0882(10) 1.0610(8) 0.083(5) Uani 1 1 d . . . . .
H121 H 0.2834 0.1058 1.0378 0.099 Uiso 1 1 calc R . . . .
C122 C 0.1759(9) 0.1084(9) 1.0493(8) 0.090(5) Uani 1 1 d . . . . .
H12A H 0.1518 0.0849 1.0006 0.135 Uiso 1 1 calc GR . . . .
H12B H 0.1888 0.1639 1.0704 0.135 Uiso 1 1 calc GR . . . .
H12C H 0.1397 0.0893 1.0692 0.135 Uiso 1 1 calc GR . . . .
C123 C 0.2334(11) 0.0021(9) 1.0297(9) 0.113(6) Uani 1 1 d . . . . .
H12D H 0.2073 -0.0231 0.9813 0.169 Uiso 1 1 calc GR . . . .
H12E H 0.2002 -0.0173 1.0514 0.169 Uiso 1 1 calc GR . . . .
H12F H 0.2824 -0.0084 1.0364 0.169 Uiso 1 1 calc GR . . . .
C161 C 0.4953(11) 0.2571(10) 1.2663(8) 0.088(5) Uani 1 1 d . . . . .
H161 H 0.5173 0.2606 1.2306 0.105 Uiso 1 1 calc R . . . .
C162 C 0.5424(9) 0.2199(9) 1.2983(8) 0.090(5) Uani 1 1 d . . . . .
H16A H 0.5398 0.1696 1.2628 0.135 Uiso 1 1 calc GR . . . .
H16B H 0.5200 0.2142 1.3322 0.135 Uiso 1 1 calc GR . . . .
H16C H 0.5965 0.2526 1.3198 0.135 Uiso 1 1 calc GR . . . .
C163 C 0.5076(10) 0.3375(10) 1.3224(8) 0.101(6) Uani 1 1 d . . . . .
H16D H 0.4775 0.3619 1.3049 0.151 Uiso 1 1 calc GR . . . .
H16E H 0.5627 0.3673 1.3388 0.151 Uiso 1 1 calc GR . . . .
H16F H 0.4906 0.3351 1.3597 0.151 Uiso 1 1 calc GR . . . .
C221 C 0.7904(10) 0.3413(10) 1.2460(8) 0.087(5) Uani 1 1 d . . . . .
H221 H 0.7588 0.3146 1.1977 0.104 Uiso 1 1 calc R . . . .
C222 C 0.7340(12) 0.3578(11) 1.2900(9) 0.122(7) Uani 1 1 d . . . . .
H22A H 0.7118 0.3951 1.2859 0.183 Uiso 1 1 calc GR . . . .
H22B H 0.7622 0.3783 1.3374 0.183 Uiso 1 1 calc GR . . . .
H22C H 0.6923 0.3104 1.2746 0.183 Uiso 1 1 calc GR . . . .
C223 C 0.8273(11) 0.2843(11) 1.2563(10) 0.125(7) Uani 1 1 d . . . . .
H22D H 0.8620 0.2717 1.2278 0.188 Uiso 1 1 calc GR . . . .
H22E H 0.7862 0.2376 1.2437 0.188 Uiso 1 1 calc GR . . . .
H22F H 0.8568 0.3078 1.3038 0.188 Uiso 1 1 calc GR . . . .
C261 C 0.9260(9) 0.5279(8) 1.1767(8) 0.071(4) Uani 1 1 d . . . . .
H261 H 0.8839 0.4917 1.1335 0.085 Uiso 1 1 calc R . . . .
C262 C 0.9211(10) 0.6093(9) 1.1979(8) 0.105(6) Uani 1 1 d . . . . .
H26A H 0.8706 0.6113 1.2053 0.157 Uiso 1 1 calc GR . . . .
H26B H 0.9273 0.6212 1.1621 0.157 Uiso 1 1 calc GR . . . .
H26C H 0.9622 0.6467 1.2398 0.157 Uiso 1 1 calc GR . . . .
C263 C 1.0023(9) 0.5236(10) 1.1613(9) 0.107(6) Uani 1 1 d . . . . .
H26D H 1.0078 0.4742 1.1523 0.160 Uiso 1 1 calc GR . . . .
H26E H 1.0451 0.5647 1.2001 0.160 Uiso 1 1 calc GR . . . .
H26F H 1.0032 0.5293 1.1215 0.160 Uiso 1 1 calc GR . . . .
C321 C 0.1244(10) 0.1229(10) 0.7619(8) 0.084(5) Uani 1 1 d . . . . .
H321 H 0.1668 0.1390 0.8030 0.101 Uiso 1 1 calc R . . . .
C322 C 0.0548(10) 0.0646(12) 0.7596(10) 0.128(7) Uani 1 1 d . . . . .
H32A H 0.0685 0.0192 0.7536 0.192 Uiso 1 1 calc GR . . . .
H32B H 0.0105 0.0501 0.7217 0.192 Uiso 1 1 calc GR . . . .
H32C H 0.0411 0.0873 0.8019 0.192 Uiso 1 1 calc GR . . . .
C323 C 0.1044(10) 0.1970(11) 0.7713(9) 0.119(7) Uani 1 1 d . . . . .
H32D H 0.1517 0.2366 0.7806 0.179 Uiso 1 1 calc GR . . . .
H32E H 0.0823 0.2154 0.8093 0.179 Uiso 1 1 calc GR . . . .
H32F H 0.0667 0.1848 0.7300 0.179 Uiso 1 1 calc GR . . . .
C361 C 0.3053(13) -0.0045(12) 0.6372(9) 0.122(7) Uani 1 1 d . . . . .
H361 H 0.3325 0.0115 0.6848 0.146 Uiso 1 1 calc R . . . .
C362 C 0.3685(11) 0.0342(11) 0.6114(9) 0.122(7) Uani 1 1 d . . . . .
H36A H 0.3874 0.0896 0.6415 0.183 Uiso 1 1 calc GR . . . .
H36B H 0.3444 0.0225 0.5654 0.183 Uiso 1 1 calc GR . . . .
H36C H 0.4120 0.0141 0.6116 0.183 Uiso 1 1 calc GR . . . .
C363 C 0.2788(14) -0.0929(11) 0.5986(11) 0.167(10) Uani 1 1 d . . . . .
H36D H 0.2549 -0.1120 0.6253 0.250 Uiso 1 1 calc GR . . . .
H36E H 0.3237 -0.1102 0.5911 0.250 Uiso 1 1 calc GR . . . .
H36F H 0.2410 -0.1125 0.5550 0.250 Uiso 1 1 calc GR . . . .
C421 C 0.8501(10) 0.2175(10) 0.8216(8) 0.084(5) Uani 1 1 d . . . . .
H421 H 0.8123 0.2264 0.8486 0.101 Uiso 1 1 calc R . . . .
C422 C 0.8878(10) 0.1635(11) 0.8363(9) 0.116(7) Uani 1 1 d . . . . .
H42A H 0.8471 0.1181 0.8268 0.174 Uiso 1 1 calc GR . . . .
H42B H 0.9184 0.1904 0.8838 0.174 Uiso 1 1 calc GR . . . .
H42C H 0.9216 0.1483 0.8074 0.174 Uiso 1 1 calc GR . . . .
C423 C 0.9082(9) 0.2956(9) 0.8481(8) 0.093(5) Uani 1 1 d . . . . .
H42D H 0.8818 0.3279 0.8389 0.140 Uiso 1 1 calc R . . . .
H42E H 0.9490 0.2901 0.8255 0.140 Uiso 1 1 calc R . . . .
H42F H 0.9312 0.3191 0.8969 0.140 Uiso 1 1 calc R . . . .
C461 C 0.6021(9) 0.0987(8) 0.6257(7) 0.074(5) Uani 1 1 d . . . . .
H461 H 0.5789 0.1117 0.6641 0.089 Uiso 1 1 calc R . . . .
C462 C 0.5676(10) 0.0125(8) 0.5790(8) 0.092(5) Uani 1 1 d . . . . .
H46A H 0.5810 -0.0134 0.6038 0.139 Uiso 1 1 calc GR . . . .
H46B H 0.5884 -0.0029 0.5402 0.139 Uiso 1 1 calc GR . . . .
H46C H 0.5111 -0.0017 0.5632 0.139 Uiso 1 1 calc GR . . . .
C463 C 0.5773(9) 0.1404(9) 0.5901(7) 0.091(5) Uani 1 1 d . . . . .
H46D H 0.5916 0.1948 0.6229 0.137 Uiso 1 1 calc GR . . . .
H46E H 0.5211 0.1194 0.5694 0.137 Uiso 1 1 calc GR . . . .
H46F H 0.6033 0.1337 0.5549 0.137 Uiso 1 1 calc GR . . . .
C521 C 0.3002(13) 0.1816(11) 0.4863(9) 0.106(6) Uani 1 1 d . . . . .
H521 H 0.3230 0.2357 0.5239 0.127 Uiso 1 1 calc R . . . .
C522 C 0.3416(12) 0.1323(10) 0.5073(9) 0.123(7) Uani 1 1 d . . . . .
H52A H 0.3299 0.1341 0.5477 0.184 Uiso 1 1 calc GR . . . .
H52B H 0.3978 0.1530 0.5168 0.184 Uiso 1 1 calc GR . . . .
H52C H 0.3229 0.0793 0.4702 0.184 Uiso 1 1 calc GR . . . .
C523 C 0.3178(10) 0.1794(10) 0.4224(8) 0.116(7) Uani 1 1 d . . . . .
H52D H 0.3739 0.1971 0.4305 0.174 Uiso 1 1 calc GR . . . .
H52E H 0.2947 0.2128 0.4118 0.174 Uiso 1 1 calc GR . . . .
H52F H 0.2958 0.1271 0.3844 0.174 Uiso 1 1 calc GR . . . .
C561 C 0.0493(10) 0.2295(10) 0.5419(9) 0.099(6) Uani 1 1 d . . . . .
H561 H 0.0863 0.2810 0.5769 0.119 Uiso 1 1 calc R . . . .
C562 C 0.0064(10) 0.1966(10) 0.5785(9) 0.106(6) Uani 1 1 d . . . . .
H56A H -0.0255 0.2275 0.5991 0.159 Uiso 1 1 calc GR . . . .
H56B H 0.0438 0.1968 0.6137 0.159 Uiso 1 1 calc GR . . . .
H56C H -0.0269 0.1441 0.5462 0.159 Uiso 1 1 calc GR . . . .
C563 C -0.0067(10) 0.2411(12) 0.4932(10) 0.130(7) Uani 1 1 d . . . . .
H56D H -0.0430 0.2636 0.5155 0.195 Uiso 1 1 calc GR . . . .
H56E H -0.0355 0.1917 0.4526 0.195 Uiso 1 1 calc GR . . . .
H56F H 0.0229 0.2752 0.4803 0.195 Uiso 1 1 calc GR . . . .
C621 C 0.7029(10) 0.6016(9) 0.6928(9) 0.089(5) Uani 1 1 d . U . . .
H621 H 0.6474 0.5706 0.6793 0.107 Uiso 1 1 calc R . . . .
C622 C 0.7122(13) 0.6377(10) 0.6489(9) 0.127(8) Uani 1 1 d . . . . .
H62A H 0.6940 0.5978 0.6012 0.190 Uiso 1 1 calc GR . . . .
H62B H 0.7669 0.6661 0.6603 0.190 Uiso 1 1 calc GR . . . .
H62C H 0.6817 0.6726 0.6567 0.190 Uiso 1 1 calc GR . . . .
C623 C 0.7250(12) 0.6678(10) 0.7659(10) 0.131(8) Uani 1 1 d . . . . .
H62D H 0.6907 0.6987 0.7689 0.196 Uiso 1 1 calc GR . . . .
H62E H 0.7788 0.6996 0.7789 0.196 Uiso 1 1 calc GR . . . .
H62F H 0.7195 0.6471 0.7963 0.196 Uiso 1 1 calc GR . . . .
C661 C 0.7430(10) 0.3468(10) 0.6399(8) 0.084(5) Uani 1 1 d . . . . .
H661 H 0.6852 0.3306 0.6279 0.101 Uiso 1 1 calc R . . . .
C662 C 0.7633(12) 0.2953(10) 0.5782(9) 0.126(7) Uani 1 1 d . . . . .
H66A H 0.7458 0.3048 0.5413 0.188 Uiso 1 1 calc GR . . . .
H66B H 0.7377 0.2419 0.5643 0.188 Uiso 1 1 calc GR . . . .
H66C H 0.8195 0.3058 0.5890 0.188 Uiso 1 1 calc GR . . . .
C663 C 0.7705(11) 0.3319(9) 0.6973(8) 0.108(6) Uani 1 1 d . . . . .
H66D H 0.7555 0.2768 0.6801 0.162 Uiso 1 1 calc GR . . . .
H66E H 0.7465 0.3552 0.7331 0.162 Uiso 1 1 calc GR . . . .
H66F H 0.8269 0.3542 0.7156 0.162 Uiso 1 1 calc GR . . . .
C71 C 0.5966(9) 0.5150(11) 0.9456(7) 0.094(5) Uani 1 1 d . . . . .
C72 C 0.5691(12) 0.4369(11) 0.9212(9) 0.135(9) Uani 1 1 d G . . . .
H72 H 0.6029 0.4116 0.9302 0.162 Uiso 1 1 calc R . . . .
C73 C 0.4922(13) 0.3958(8) 0.8834(8) 0.213(18) Uani 1 1 d G . . . .
H73 H 0.4735 0.3424 0.8667 0.256 Uiso 1 1 calc R . . . .
C74 C 0.4428(9) 0.4328(15) 0.8701(8) 0.168(12) Uani 1 1 d G . . . .
H74 H 0.3903 0.4047 0.8444 0.202 Uiso 1 1 calc R . . . .
C75 C 0.4703(13) 0.5109(16) 0.8946(10) 0.23(2) Uani 1 1 d G . . . .
H75 H 0.4365 0.5362 0.8856 0.278 Uiso 1 1 calc R . . . .
C76 C 0.5471(14) 0.5520(9) 0.9324(9) 0.153(10) Uani 1 1 d G . . . .
H76 H 0.5659 0.6054 0.9491 0.183 Uiso 1 1 calc R . . . .
C77 C 0.6766(13) 0.5600(12) 0.9826(10) 0.133(7) Uani 1 1 d . . . . .
H77A H 0.7005 0.5338 1.0025 0.200 Uiso 1 1 calc GR . . . .
H77B H 0.6794 0.6100 1.0185 0.200 Uiso 1 1 calc GR . . . .
H77C H 0.7043 0.5667 0.9518 0.200 Uiso 1 1 calc GR . . . .
C81 C 1.1183(11) 0.4110(14) 1.0250(15) 0.21(2) Uani 1 1 d D . . . .
C82 C 1.1353(9) 0.4272(12) 1.0917(11) 0.137(8) Uani 1 1 d G . . . .
H82 H 1.1447 0.4776 1.1271 0.165 Uiso 1 1 calc R . . . .
C83 C 1.1386(9) 0.370(2) 1.1067(10) 0.196(16) Uani 1 1 d G . . . .
H83 H 1.1503 0.3807 1.1523 0.235 Uiso 1 1 calc R . . . .
C84 C 1.1249(11) 0.2959(16) 1.0549(17) 0.24(2) Uani 1 1 d G . . . .
H84 H 1.1272 0.2566 1.0651 0.293 Uiso 1 1 calc R . . . .
C85 C 1.1078(11) 0.2798(11) 0.9881(14) 0.29(3) Uani 1 1 d G . . . .
H85 H 1.0984 0.2294 0.9527 0.348 Uiso 1 1 calc R . . . .
C86 C 1.1045(11) 0.3373(17) 0.9732(9) 0.24(2) Uani 1 1 d G . . . .
H86 H 1.0929 0.3262 0.9275 0.284 Uiso 1 1 calc R . . . .
C87 C 1.1100(15) 0.4636(18) 1.0042(14) 0.224(15) Uani 1 1 d D . . . .
H87A H 1.1401 0.5152 1.0409 0.336 Uiso 1 1 calc GR . . . .
H87B H 1.0552 0.4596 0.9925 0.336 Uiso 1 1 calc GR . . . .
H87C H 1.1288 0.4527 0.9645 0.336 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu9 Cu1 Cu8 87.12(8) . . ?
O12 Cu1 Cu8 42.4(3) . . ?
O12 Cu1 Cu9 129.2(3) . . ?
O12 Cu1 O31 172.6(4) . . ?
O31 Cu1 Cu8 131.1(3) . . ?
O31 Cu1 Cu9 44.0(3) . . ?
Cu8 Cu2 Cu9 87.10(8) . . ?
O22 Cu2 Cu8 44.0(3) . . ?
O22 Cu2 Cu9 131.0(3) . . ?
O41 Cu2 Cu8 129.5(3) . . ?
O41 Cu2 Cu9 42.7(3) . . ?
O41 Cu2 O22 173.1(4) . . ?
Cu10 Cu3 Cu11 86.05(8) . . ?
O32 Cu3 Cu10 43.0(3) . . ?
O32 Cu3 Cu11 128.6(3) . . ?
O32 Cu3 O51 171.2(4) . . ?
O51 Cu3 Cu10 128.4(3) . . ?
O51 Cu3 Cu11 42.7(3) . . ?
Cu10 Cu4 Cu11 87.37(8) . . ?
O42 Cu4 Cu10 43.1(3) . . ?
O42 Cu4 Cu11 130.2(3) . . ?
O42 Cu4 O61 172.9(4) . . ?
O61 Cu4 Cu10 129.8(3) . . ?
O61 Cu4 Cu11 42.8(3) . . ?
Cu7 Cu5 Cu12 85.90(8) 2_667 . ?
O21 Cu5 Cu7 43.9(3) 2_667 2_667 ?
O21 Cu5 Cu12 129.4(3) 2_667 . ?
O52 Cu5 Cu7 127.6(3) . 2_667 ?
O52 Cu5 Cu12 42.1(3) . . ?
O52 Cu5 O21 171.5(4) . 2_667 ?
Cu12 Cu6 Cu7 86.50(8) . 2_667 ?
O11 Cu6 Cu7 41.8(3) 2_667 2_667 ?
O11 Cu6 Cu12 128.0(3) 2_667 . ?
O11 Cu6 O62 172.1(4) 2_667 . ?
O62 Cu6 Cu7 130.8(3) . 2_667 ?
O62 Cu6 Cu12 44.4(3) . . ?
Cu5 Cu7 Cu6 93.83(8) 2_667 2_667 ?
Cu8 Cu7 Cu5 127.70(10) . 2_667 ?
Cu8 Cu7 Cu6 127.58(10) . 2_667 ?
O11 Cu7 Cu5 135.5(3) . 2_667 ?
O11 Cu7 Cu6 41.8(3) . 2_667 ?
O11 Cu7 Cu8 92.5(3) . . ?
O11 Cu7 O21 177.1(4) . . ?
O21 Cu7 Cu5 44.3(3) . 2_667 ?
O21 Cu7 Cu6 137.4(3) . 2_667 ?
O21 Cu7 Cu8 86.6(3) . . ?
Cu2 Cu8 Cu1 93.04(8) . . ?
Cu7 Cu8 Cu1 124.51(9) . . ?
Cu7 Cu8 Cu2 133.19(10) . . ?
O12 Cu8 Cu1 42.5(3) . . ?
O12 Cu8 Cu2 135.3(3) . . ?
O12 Cu8 Cu7 87.7(3) . . ?
O12 Cu8 O22 179.1(4) . . ?
O22 Cu8 Cu1 136.6(3) . . ?
O22 Cu8 Cu2 43.8(3) . . ?
O22 Cu8 Cu7 93.2(3) . . ?
Cu1 Cu9 Cu2 92.69(8) . . ?
Cu10 Cu9 Cu1 129.24(9) . . ?
Cu10 Cu9 Cu2 122.06(9) . . ?
O31 Cu9 Cu1 44.3(3) . . ?
O31 Cu9 Cu2 136.8(3) . . ?
O31 Cu9 Cu10 92.1(3) . . ?
O41 Cu9 Cu1 134.8(3) . . ?
O41 Cu9 Cu2 42.3(3) . . ?
O41 Cu9 Cu10 88.9(3) . . ?
O41 Cu9 O31 179.0(4) . . ?
Cu4 Cu10 Cu3 93.65(8) . . ?
Cu9 Cu10 Cu3 129.13(9) . . ?
Cu9 Cu10 Cu4 128.90(10) . . ?
O32 Cu10 Cu3 41.8(3) . . ?
O32 Cu10 Cu4 134.7(3) . . ?
O32 Cu10 Cu9 89.3(3) . . ?
O42 Cu10 Cu3 136.3(3) . . ?
O42 Cu10 Cu4 42.9(3) . . ?
O42 Cu10 Cu9 91.6(3) . . ?
O42 Cu10 O32 176.4(4) . . ?
Cu4 Cu11 Cu3 92.89(8) . . ?
Cu12 Cu11 Cu3 116.87(9) . . ?
Cu12 Cu11 Cu4 121.54(10) . . ?
O51 Cu11 Cu3 42.9(3) . . ?
O51 Cu11 Cu4 135.5(3) . . ?
O51 Cu11 Cu12 90.4(3) . . ?
O61 Cu11 Cu3 135.6(3) . . ?
O61 Cu11 Cu4 43.3(3) . . ?
O61 Cu11 Cu12 89.2(3) . . ?
O61 Cu11 O51 177.7(4) . . ?
Cu6 Cu12 Cu5 93.73(8) . . ?
Cu11 Cu12 Cu5 120.80(9) . . ?
Cu11 Cu12 Cu6 126.16(9) . . ?
O52 Cu12 Cu5 41.4(3) . . ?
O52 Cu12 Cu6 134.9(3) . . ?
O52 Cu12 Cu11 90.9(3) . . ?
O62 Cu12 Cu5 137.8(3) . . ?
O62 Cu12 Cu6 44.2(3) . . ?
O62 Cu12 Cu11 90.5(3) . . ?
O62 Cu12 O52 178.6(4) . . ?
O11 Si1 O12 107.3(5) . . ?
O11 Si1 N1 110.7(5) . . ?
O11 Si1 C10 108.8(6) . . ?
O12 Si1 N1 103.6(5) . . ?
O12 Si1 C10 109.3(6) . . ?
N1 Si1 C10 116.7(6) . . ?
O21 Si2 N2 109.7(6) . . ?
O21 Si2 C20 108.4(6) . . ?
O22 Si2 O21 108.4(5) . . ?
O22 Si2 N2 107.3(5) . . ?
O22 Si2 C20 107.5(6) . . ?
N2 Si2 C20 115.3(7) . . ?
O31 Si3 O32 109.3(5) . . ?
O31 Si3 N3 106.8(6) . . ?
O31 Si3 C30 108.1(7) . . ?
O32 Si3 N3 109.0(6) . . ?
O32 Si3 C30 107.9(7) . . ?
N3 Si3 C30 115.6(7) . . ?
O41 Si4 N4 104.8(5) . . ?
O41 Si4 C40 109.9(6) . . ?
O42 Si4 O41 107.2(5) . . ?
O42 Si4 N4 113.7(5) . . ?
O42 Si4 C40 108.3(6) . . ?
N4 Si4 C40 112.7(6) . . ?
O51 Si5 O52 109.0(5) . . ?
O51 Si5 N5 111.1(5) . . ?
O51 Si5 C50 108.1(6) . . ?
O52 Si5 N5 104.4(6) . . ?
O52 Si5 C50 110.7(6) . . ?
N5 Si5 C50 113.4(6) . . ?
O61 Si6 N6 109.2(6) . . ?
O61 Si6 C60 110.0(6) . . ?
O62 Si6 O61 105.8(5) . . ?
O62 Si6 N6 111.3(5) . . ?
O62 Si6 C60 109.6(6) . . ?
N6 Si6 C60 110.9(7) . . ?
N1 Si11 C17 110.5(6) . . ?
N1 Si11 C18 110.9(6) . . ?
N1 Si11 C19 109.3(6) . . ?
C17 Si11 C18 109.0(7) . . ?
C17 Si11 C19 106.5(7) . . ?
C19 Si11 C18 110.4(7) . . ?
N2 Si21 C27 109.4(6) . . ?
N2 Si21 C28 112.2(7) . . ?
N2 Si21 C29 113.6(7) . . ?
C27 Si21 C28 107.7(7) . . ?
C27 Si21 C29 109.8(8) . . ?
C29 Si21 C28 104.0(7) . . ?
N3 Si31 C37 110.3(7) . . ?
N3 Si31 C38 108.7(7) . . ?
N3 Si31 C39 111.1(7) . . ?
C37 Si31 C38 108.8(8) . . ?
C37 Si31 C39 108.3(8) . . ?
C39 Si31 C38 109.6(8) . . ?
N4 Si41 C47 110.0(6) . . ?
N4 Si41 C48 109.7(6) . . ?
N4 Si41 C49 111.9(6) . . ?
C48 Si41 C47 107.2(7) . . ?
C49 Si41 C47 106.6(7) . . ?
C49 Si41 C48 111.4(7) . . ?
N5 Si51 C57 114.0(8) . . ?
N5 Si51 C58 110.4(7) . . ?
N5 Si51 C59 111.8(7) . . ?
C57 Si51 C58 107.5(8) . . ?
C57 Si51 C59 107.4(9) . . ?
C59 Si51 C58 105.4(8) . . ?
N6 Si61 C67 113.1(9) . . ?
N6 Si61 C68 110.3(15) . . ?
N6 Si61 C69 106.4(9) . . ?
N6 Si61 C67A 104.3(15) . . ?
N6 Si61 C68A 105(4) . . ?
C67 Si61 C68 115.5(18) . . ?
C67 Si61 C69 110.5(12) . . ?
C68 Si61 C69 99.9(13) . . ?
C68A Si61 C67A 87(4) . . ?
C69A Si61 N6 125(2) . . ?
C69A Si61 C67A 101(3) . . ?
C69A Si61 C68A 125(4) . . ?
Cu7 O11 Cu6 96.4(4) . 2_667 ?
Si1 O11 Cu6 136.2(6) . 2_667 ?
Si1 O11 Cu7 123.0(6) . . ?
Cu8 O12 Cu1 95.1(4) . . ?
Si1 O12 Cu1 133.8(5) . . ?
Si1 O12 Cu8 127.4(5) . . ?
Cu7 O21 Cu5 91.8(4) . 2_667 ?
Si2 O21 Cu5 133.1(6) . 2_667 ?
Si2 O21 Cu7 128.6(6) . . ?
Cu2 O22 Cu8 92.2(4) . . ?
Si2 O22 Cu2 135.7(6) . . ?
Si2 O22 Cu8 121.9(5) . . ?
Cu9 O31 Cu1 91.7(4) . . ?
Si3 O31 Cu1 128.1(6) . . ?
Si3 O31 Cu9 122.6(6) . . ?
Cu3 O32 Cu10 95.2(5) . . ?
Si3 O32 Cu3 136.9(7) . . ?
Si3 O32 Cu10 125.4(6) . . ?
Cu2 O41 Cu9 95.0(4) . . ?
Si4 O41 Cu2 133.2(6) . . ?
Si4 O41 Cu9 125.9(5) . . ?
Cu4 O42 Cu10 94.0(4) . . ?
Si4 O42 Cu4 136.7(6) . . ?
Si4 O42 Cu10 124.5(5) . . ?
Cu11 O51 Cu3 94.4(4) . . ?
Si5 O51 Cu3 127.7(6) . . ?
Si5 O51 Cu11 124.0(5) . . ?
Cu5 O52 Cu12 96.4(4) . . ?
Si5 O52 Cu5 130.3(6) . . ?
Si5 O52 Cu12 123.1(5) . . ?
Cu11 O61 Cu4 94.0(4) . . ?
Si6 O61 Cu4 124.4(6) . . ?
Si6 O61 Cu11 128.1(5) . . ?
Cu6 O62 Cu12 91.4(4) . . ?
Si6 O62 Cu6 129.1(6) . . ?
Si6 O62 Cu12 126.3(5) . . ?
Si1 N1 Si11 125.3(7) . . ?
C11 N1 Si1 118.3(7) . . ?
C11 N1 Si11 116.4(7) . . ?
Si2 N2 Si21 124.1(7) . . ?
C21 N2 Si2 116.9(8) . . ?
C21 N2 Si21 119.0(8) . . ?
Si3 N3 Si31 124.9(7) . . ?
C31 N3 Si3 114.6(9) . . ?
C31 N3 Si31 120.5(8) . . ?
Si4 N4 Si41 123.2(7) . . ?
C41 N4 Si4 120.6(7) . . ?
C41 N4 Si41 115.7(7) . . ?
Si51 N5 Si5 123.9(7) . . ?
C51 N5 Si5 119.1(8) . . ?
C51 N5 Si51 117.0(8) . . ?
Si61 N6 Si6 122.7(8) . . ?
C61 N6 Si6 118.9(9) . . ?
C61 N6 Si61 118.2(8) . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 120.2(12) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 N1 119.8(12) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C121 124.5(12) . . ?
C13 C12 C121 115.5(12) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C161 122.6(12) . . ?
C15 C16 C11 120.0 . . ?
C15 C16 C161 117.3(13) . . ?
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 119.4(13) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 N2 120.5(13) . . ?
C21 C22 C221 123.5(14) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 C221 116.5(14) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C261 123.3(13) . . ?
C25 C26 C21 120.0 . . ?
C25 C26 C261 116.5(13) . . ?
Si21 C27 H27A 109.5 . . ?
Si21 C27 H27B 109.5 . . ?
Si21 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si21 C28 H28A 109.5 . . ?
Si21 C28 H28B 109.5 . . ?
Si21 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si21 C29 H29A 109.5 . . ?
Si21 C29 H29B 109.5 . . ?
Si21 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 118.5(13) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 N3 121.4(13) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 C321 125.9(13) . . ?
C33 C32 C321 114.0(13) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C361 121.6(14) . . ?
C35 C36 C31 120.0 . . ?
C35 C36 C361 118.0(14) . . ?
Si31 C37 H37A 109.5 . . ?
Si31 C37 H37B 109.5 . . ?
Si31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si31 C38 H38A 109.5 . . ?
Si31 C38 H38B 109.5 . . ?
Si31 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si31 C39 H39A 109.5 . . ?
Si31 C39 H39B 109.5 . . ?
Si31 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 116.4(11) . . ?
C42 C41 C46 120.0 . . ?
C46 C41 N4 123.4(11) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 C421 127.0(12) . . ?
C43 C42 C421 112.9(12) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C461 123.2(11) . . ?
C45 C46 C41 120.0 . . ?
C45 C46 C461 116.8(11) . . ?
Si41 C47 H47A 109.5 . . ?
Si41 C47 H47B 109.5 . . ?
Si41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si41 C48 H48A 109.5 . . ?
Si41 C48 H48B 109.5 . . ?
Si41 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si41 C49 H49A 109.5 . . ?
Si41 C49 H49B 109.5 . . ?
Si41 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 117.8(15) . . ?
C52 C51 C56 120.0 . . ?
C56 C51 N5 122.2(15) . . ?
C51 C52 C521 123.4(15) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 C521 116.6(15) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C561 124.8(15) . . ?
C55 C56 C51 120.0 . . ?
C55 C56 C561 115.2(15) . . ?
Si51 C57 H57A 109.5 . . ?
Si51 C57 H57B 109.5 . . ?
Si51 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si51 C58 H58A 109.5 . . ?
Si51 C58 H58B 109.5 . . ?
Si51 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si51 C59 H59A 109.5 . . ?
Si51 C59 H59B 109.5 . . ?
Si51 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si6 C60 H60A 109.5 . . ?
Si6 C60 H60B 109.5 . . ?
Si6 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N6 121.4(13) . . ?
C62 C61 C66 120.0 . . ?
C66 C61 N6 118.4(13) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 C621 122.7(15) . . ?
C63 C62 C621 117.3(15) . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 C661 124.1(14) . . ?
C65 C66 C61 120.0 . . ?
C65 C66 C661 115.9(14) . . ?
Si61 C67 H67A 109.5 . . ?
Si61 C67 H67B 109.5 . . ?
Si61 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si61 C68 H68A 109.5 . . ?
Si61 C68 H68B 109.5 . . ?
Si61 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si61 C69 H69A 109.5 . . ?
Si61 C69 H69B 109.5 . . ?
Si61 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si61 C67A H67D 109.5 . . ?
Si61 C67A H67E 109.5 . . ?
Si61 C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
Si61 C68A H68D 109.5 . . ?
Si61 C68A H68E 109.5 . . ?
Si61 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
Si61 C69A H69D 109.5 . . ?
Si61 C69A H69E 109.5 . . ?
Si61 C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C12 C121 H121 107.1 . . ?
C122 C121 C12 112.0(13) . . ?
C122 C121 H121 107.1 . . ?
C122 C121 C123 112.3(14) . . ?
C123 C121 C12 111.1(13) . . ?
C123 C121 H121 107.1 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C16 C161 H161 108.7 . . ?
C16 C161 C162 109.9(12) . . ?
C16 C161 C163 113.8(14) . . ?
C162 C161 H161 108.7 . . ?
C163 C161 H161 108.7 . . ?
C163 C161 C162 107.0(13) . . ?
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 107.4 . . ?
C22 C221 C222 112.9(13) . . ?
C22 C221 C223 113.4(14) . . ?
C222 C221 H221 107.4 . . ?
C222 C221 C223 108.0(14) . . ?
C223 C221 H221 107.4 . . ?
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 107.0 . . ?
C26 C261 C262 111.8(13) . . ?
C26 C261 C263 114.2(12) . . ?
C262 C261 H261 107.0 . . ?
C263 C261 H261 107.0 . . ?
C263 C261 C262 109.4(13) . . ?
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 106.8 . . ?
C32 C321 C322 112.9(14) . . ?
C32 C321 C323 112.1(13) . . ?
C322 C321 H321 106.8 . . ?
C322 C321 C323 110.9(14) . . ?
C323 C321 H321 106.8 . . ?
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 105.6 . . ?
C36 C361 C362 109.4(14) . . ?
C36 C361 C363 115.7(18) . . ?
C362 C361 H361 105.6 . . ?
C363 C361 H361 105.6 . . ?
C363 C361 C362 114.0(16) . . ?
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 105.6 . . ?
C42 C421 C422 112.2(13) . . ?
C42 C421 C423 114.6(13) . . ?
C422 C421 H421 105.6 . . ?
C423 C421 H421 105.6 . . ?
C423 C421 C422 112.3(14) . . ?
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 106.6 . . ?
C46 C461 C462 112.3(12) . . ?
C46 C461 C463 113.7(12) . . ?
C462 C461 H461 106.6 . . ?
C463 C461 H461 106.6 . . ?
C463 C461 C462 110.6(12) . . ?
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 107.3 . . ?
C52 C521 C522 110.2(16) . . ?
C52 C521 C523 114.1(14) . . ?
C522 C521 H521 107.3 . . ?
C523 C521 H521 107.3 . . ?
C523 C521 C522 110.4(15) . . ?
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 107.4 . . ?
C562 C561 C56 111.1(15) . . ?
C562 C561 H561 107.4 . . ?
C562 C561 C563 111.1(15) . . ?
C563 C561 C56 112.2(14) . . ?
C563 C561 H561 107.4 . . ?
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 109.0 . . ?
C62 C621 C622 113.1(14) . . ?
C62 C621 C623 110.1(14) . . ?
C622 C621 H621 109.0 . . ?
C622 C621 C623 106.5(14) . . ?
C623 C621 H621 109.0 . . ?
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 106.6 . . ?
C66 C661 C663 112.0(13) . . ?
C662 C661 C66 115.2(14) . . ?
C662 C661 H661 106.6 . . ?
C662 C661 C663 109.4(14) . . ?
C663 C661 H661 106.6 . . ?
C661 C662 H66A 109.5 . . ?
C661 C662 H66B 109.5 . . ?
C661 C662 H66C 109.5 . . ?
H66A C662 H66B 109.5 . . ?
H66A C662 H66C 109.5 . . ?
H66B C662 H66C 109.5 . . ?
C661 C663 H66D 109.5 . . ?
C661 C663 H66E 109.5 . . ?
C661 C663 H66F 109.5 . . ?
H66D C663 H66E 109.5 . . ?
H66D C663 H66F 109.5 . . ?
H66E C663 H66F 109.5 . . ?
C72 C71 C76 120.0 . . ?
C72 C71 C77 122.4(18) . . ?
C76 C71 C77 117.6(18) . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 H76 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H76 120.0 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C87 125(2) . . ?
C86 C81 C87 115(2) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C81 C86 H86 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu8 2.689(3) . ?
Cu1 Cu9 2.657(3) . ?
Cu1 O12 1.823(8) . ?
Cu1 O31 1.855(9) . ?
Cu2 Cu8 2.650(3) . ?
Cu2 Cu9 2.697(3) . ?
Cu2 O22 1.835(9) . ?
Cu2 O41 1.822(8) . ?
Cu3 Cu10 2.703(3) . ?
Cu3 Cu11 2.707(3) . ?
Cu3 O32 1.808(9) . ?
Cu3 O51 1.849(9) . ?
Cu4 Cu10 2.657(3) . ?
Cu4 Cu11 2.687(3) . ?
Cu4 O42 1.813(8) . ?
Cu4 O61 1.846(9) . ?
Cu5 Cu7 2.649(3) 2_667 ?
Cu5 Cu12 2.746(3) . ?
Cu5 O21 1.849(9) 2_667 ?
Cu5 O52 1.829(9) . ?
Cu6 Cu7 2.729(3) 2_667 ?
Cu6 Cu12 2.636(3) . ?
Cu6 O11 1.832(9) 2_667 ?
Cu6 O62 1.838(9) . ?
Cu7 Cu5 2.649(3) 2_667 ?
Cu7 Cu6 2.729(3) 2_667 ?
Cu7 Cu8 2.643(3) . ?
Cu7 O11 1.829(9) . ?
Cu7 O21 1.839(9) . ?
Cu8 O12 1.820(8) . ?
Cu8 O22 1.842(9) . ?
Cu9 Cu10 2.638(3) . ?
Cu9 O31 1.846(9) . ?
Cu9 O41 1.837(9) . ?
Cu10 O32 1.851(10) . ?
Cu10 O42 1.822(9) . ?
Cu11 Cu12 2.628(2) . ?
Cu11 O51 1.840(9) . ?
Cu11 O61 1.829(10) . ?
Cu12 O52 1.854(9) . ?
Cu12 O62 1.844(9) . ?
Si1 O11 1.627(10) . ?
Si1 O12 1.664(9) . ?
Si1 N1 1.718(11) . ?
Si1 C10 1.811(14) . ?
Si2 O21 1.629(10) . ?
Si2 O22 1.623(10) . ?
Si2 N2 1.721(12) . ?
Si2 C20 1.828(15) . ?
Si3 O31 1.644(10) . ?
Si3 O32 1.653(11) . ?
Si3 N3 1.710(12) . ?
Si3 C30 1.867(15) . ?
Si4 O41 1.653(9) . ?
Si4 O42 1.643(9) . ?
Si4 N4 1.713(11) . ?
Si4 C40 1.828(13) . ?
Si5 O51 1.638(9) . ?
Si5 O52 1.641(9) . ?
Si5 N5 1.743(12) . ?
Si5 C50 1.856(14) . ?
Si6 O61 1.644(10) . ?
Si6 O62 1.638(10) . ?
Si6 N6 1.770(12) . ?
Si6 C60 1.865(15) . ?
Si11 N1 1.740(11) . ?
Si11 C17 1.864(15) . ?
Si11 C18 1.891(15) . ?
Si11 C19 1.867(16) . ?
Si21 N2 1.752(12) . ?
Si21 C27 1.851(14) . ?
Si21 C28 1.905(15) . ?
Si21 C29 1.863(15) . ?
Si31 N3 1.770(13) . ?
Si31 C37 1.848(17) . ?
Si31 C38 1.880(16) . ?
Si31 C39 1.858(17) . ?
Si41 N4 1.755(10) . ?
Si41 C47 1.893(15) . ?
Si41 C48 1.862(14) . ?
Si41 C49 1.824(14) . ?
Si51 N5 1.740(12) . ?
Si51 C57 1.823(17) . ?
Si51 C58 1.845(16) . ?
Si51 C59 1.836(17) . ?
Si61 N6 1.741(13) . ?
Si61 C67 1.79(3) . ?
Si61 C68 1.86(5) . ?
Si61 C69 1.99(2) . ?
Si61 C67A 2.22(6) . ?
Si61 C68A 1.95(12) . ?
Si61 C69A 1.69(5) . ?
O11 Cu6 1.832(9) 2_667 ?
O21 Cu5 1.849(9) 2_667 ?
N1 C11 1.509(13) . ?
N2 C21 1.446(14) . ?
N3 C31 1.425(14) . ?
N4 C41 1.456(13) . ?
N5 C51 1.434(14) . ?
N6 C61 1.444(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 C121 1.593(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 C161 1.519(18) . ?
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 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 C221 1.542(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 C261 1.516(17) . ?
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 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 C321 1.509(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 C361 1.55(2) . ?
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 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 C421 1.500(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 C461 1.495(17) . ?
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 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 C521 1.50(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 C561 1.58(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 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C62 C621 1.493(18) . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 C661 1.523(18) . ?
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 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C121 H121 1.0000 . ?
C121 C122 1.522(19) . ?
C121 C123 1.53(2) . ?
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 1.58(2) . ?
C161 C163 1.524(19) . ?
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 1.55(2) . ?
C221 C223 1.57(2) . ?
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 1.558(19) . ?
C261 C263 1.517(19) . ?
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 1.54(2) . ?
C321 C323 1.58(2) . ?
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 1.62(2) . ?
C361 C363 1.55(2) . ?
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 1.562(19) . ?
C421 C423 1.519(19) . ?
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 1.528(18) . ?
C461 C463 1.521(18) . ?
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 1.59(2) . ?
C521 C523 1.54(2) . ?
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 1.52(2) . ?
C561 C563 1.54(2) . ?
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 1.52(2) . ?
C621 C623 1.54(2) . ?
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 1.51(2) . ?
C661 C663 1.528(19) . ?
C662 H66A 0.9800 . ?
C662 H66B 0.9800 . ?
C662 H66C 0.9800 . ?
C663 H66D 0.9800 . ?
C663 H66E 0.9800 . ?
C663 H66F 0.9800 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C71 C77 1.44(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C81 C87 1.40(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C84 1.3900 . ?
C84 H84 0.9500 . ?
C84 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 C86 1.3900 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
