#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342252.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_4342252
loop_
_publ_author_name
'Deshmukh, Mahesh S.'
'Yadav, Ashok'
'Pant, Rakesh'
'Boomishankar, Ramamoorthy'
_publ_section_title
;
 Thermochromic and Mechanochromic Luminescence Umpolung in Isostructural
 Metal-Organic Frameworks Based on Cu6I6 Clusters.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1337
_journal_page_last               1345
_journal_paper_doi               10.1021/ic502207f
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C31 H28 Cu I N4 O Si'
_chemical_formula_weight         691.10
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                112.294(10)
_cell_angle_beta                 95.693(9)
_cell_angle_gamma                99.292(9)
_cell_formula_units_Z            2
_cell_length_a                   10.087(4)
_cell_length_b                   11.412(4)
_cell_length_c                   14.137(6)
_cell_measurement_reflns_used    1673
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.38
_cell_volume                     1462.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart Apex Duo'
_diffrn_measurement_method       'Omega and Phi Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1803
_diffrn_reflns_av_unetI/netI     0.2225
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17083
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.581
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       rod
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.778
_refine_diff_density_min         -2.105
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5105
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0418P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3385
_reflns_number_total             5105
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic502207f_si_007.cif
_cod_data_source_block           TR2
_cod_depositor_comments
'Adding full bibliography for 4342249--4342255.cif.'
_cod_original_cell_volume        1462.9(9)
_cod_database_code               4342252
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
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
I1 I 0.28372(6) -0.61021(6) 0.46899(5) 0.0165(2) Uani 1 1 d . .
Cu1 Cu 0.45575(11) -0.40888(11) 0.47052(8) 0.0154(3) Uani 1 1 d . .
Si1 Si 0.6778(2) 0.1178(2) 0.75754(18) 0.0129(6) Uani 1 1 d . .
C1 C 0.8090(9) 0.0825(9) 0.6745(7) 0.017(2) Uani 1 1 d . .
H1A H 0.8243 -0.0044 0.6622 0.025 Uiso 1 1 calc R U
H1B H 0.8944 0.1468 0.7093 0.025 Uiso 1 1 calc R U
H1C H 0.7780 0.0863 0.6081 0.025 Uiso 1 1 calc R U
C11 C 0.5164(9) -0.0032(9) 0.6882(6) 0.015(2) Uani 1 1 d . .
C12 C 0.5177(10) -0.1370(9) 0.6302(7) 0.018(2) Uani 1 1 d . .
H12 H 0.6029 -0.1610 0.6369 0.022 Uiso 1 1 calc R U
N13 N 0.4135(8) -0.2310(8) 0.5681(6) 0.0175(18) Uani 1 1 d . .
C14 C 0.2889(9) -0.1983(8) 0.5582(6) 0.0102(19) Uani 1 1 d . .
C15 C 0.1773(9) -0.2923(9) 0.4920(7) 0.0146(19) Uani 1 1 d . U
H15 H 0.1877 -0.3783 0.4550 0.018 Uiso 1 1 calc R U
C16 C 0.0524(9) -0.2622(9) 0.4794(7) 0.017(2) Uani 1 1 d . .
H16 H -0.0233 -0.3273 0.4343 0.021 Uiso 1 1 calc R U
C17 C 0.0364(9) -0.1344(9) 0.5334(7) 0.018(2) Uani 1 1 d . .
H17 H -0.0504 -0.1145 0.5236 0.022 Uiso 1 1 calc R U
C18 C 0.1420(9) -0.0392(10) 0.5990(7) 0.018(2) Uani 1 1 d . .
H18 H 0.1285 0.0459 0.6347 0.022 Uiso 1 1 calc R U
C19 C 0.2748(9) -0.0674(9) 0.6145(7) 0.017(2) Uani 1 1 d . .
C20 C 0.3896(9) 0.0272(9) 0.6774(7) 0.016(2) Uani 1 1 d . .
H20 H 0.3805 0.1139 0.7134 0.019 Uiso 1 1 calc R U
C21 C 0.7395(9) 0.1117(8) 0.8840(6) 0.0116(19) Uani 1 1 d . .
C22 C 0.6515(9) 0.0645(8) 0.9417(6) 0.0129(19) Uani 1 1 d . U
H22 H 0.5566 0.0377 0.9141 0.015 Uiso 1 1 calc R U
N23 N 0.6910(7) 0.0554(8) 1.0291(6) 0.0173(18) Uani 1 1 d . .
C24 C 0.8271(9) 0.0963(9) 1.0704(7) 0.0132(19) Uani 1 1 d . U
C25 C 0.8713(10) 0.0909(10) 1.1670(7) 0.025(2) Uani 1 1 d . .
H25 H 0.8078 0.0556 1.1996 0.030 Uiso 1 1 calc R U
C26 C 1.0066(10) 0.1369(10) 1.2131(7) 0.025(2) Uani 1 1 d . .
H26 H 1.0356 0.1344 1.2782 0.030 Uiso 1 1 calc R U
C27 C 1.1032(9) 0.1880(10) 1.1645(7) 0.023(2) Uani 1 1 d . .
H27 H 1.1959 0.2204 1.1980 0.027 Uiso 1 1 calc R U
C28 C 1.0648(9) 0.1912(10) 1.0710(7) 0.021(2) Uani 1 1 d . .
H28 H 1.1310 0.2225 1.0381 0.025 Uiso 1 1 calc R U
C29 C 0.9250(9) 0.1474(9) 1.0222(7) 0.015(2) Uani 1 1 d . .
C30 C 0.8766(9) 0.1530(9) 0.9275(7) 0.016(2) Uani 1 1 d . .
H30 H 0.9392 0.1858 0.8929 0.019 Uiso 1 1 calc R U
C31 C 0.6391(9) 0.2801(9) 0.7744(6) 0.014(2) Uani 1 1 d . .
C32 C 0.6028(9) 0.2986(9) 0.6833(7) 0.019(2) Uani 1 1 d . .
H32 H 0.6002 0.2283 0.6192 0.023 Uiso 1 1 calc R U
N33 N 0.5717(8) 0.4055(8) 0.6783(6) 0.0181(18) Uani 1 1 d . .
C34 C 0.5694(9) 0.5043(9) 0.7689(7) 0.014(2) Uani 1 1 d . .
C35 C 0.5278(9) 0.6185(9) 0.7689(8) 0.018(2) Uani 1 1 d . .
H35 H 0.5016 0.6249 0.7049 0.021 Uiso 1 1 calc R U
C36 C 0.5257(10) 0.7181(10) 0.8602(8) 0.025(2) Uani 1 1 d . .
H36 H 0.4930 0.7912 0.8591 0.030 Uiso 1 1 calc R U
C37 C 0.5715(9) 0.7140(10) 0.9561(8) 0.023(2) Uani 1 1 d . .
H37 H 0.5755 0.7865 1.0191 0.027 Uiso 1 1 calc R U
C38 C 0.6099(9) 0.6059(9) 0.9585(7) 0.018(2) Uani 1 1 d . .
H38 H 0.6375 0.6032 1.0238 0.022 Uiso 1 1 calc R U
C39 C 0.6096(9) 0.4983(9) 0.8670(7) 0.018(2) Uani 1 1 d . .
C40 C 0.6441(9) 0.3818(9) 0.8663(7) 0.015(2) Uani 1 1 d . .
H40 H 0.6707 0.3749 0.9300 0.018 Uiso 1 1 calc R U
O1S O 0.2090(10) 0.2808(8) 0.7859(6) 0.052(2) Uani 1 1 d . .
C2S C 0.2091(11) 0.3690(11) 0.7564(8) 0.033(3) Uani 1 1 d . .
H2S H 0.2623 0.3702 0.7048 0.040 Uiso 1 1 calc R U
N3S N 0.1409(9) 0.4633(9) 0.7907(7) 0.032(2) Uani 1 1 d . .
C4S C 0.1482(13) 0.5646(12) 0.7507(10) 0.046(3) Uani 1 1 d . .
H4S1 H 0.2065 0.5486 0.6976 0.068 Uiso 1 1 calc R U
H4S2 H 0.1868 0.6493 0.8077 0.068 Uiso 1 1 calc R U
H4S3 H 0.0564 0.5638 0.7201 0.068 Uiso 1 1 calc R U
C5S C 0.0552(14) 0.4672(13) 0.8666(10) 0.056(4) Uani 1 1 d . .
H5S1 H 0.0584 0.3938 0.8860 0.084 Uiso 1 1 calc R U
H5S2 H -0.0389 0.4620 0.8374 0.084 Uiso 1 1 calc R U
H5S3 H 0.0877 0.5486 0.9283 0.084 Uiso 1 1 calc R U
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'
I I -0.4742 1.8119 '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
Cu1 I1 Cu1 63.05(4) 2_646 .
N33 Cu1 N13 103.8(3) 2_656 .
N33 Cu1 I1 108.8(2) 2_656 2_646
N13 Cu1 I1 105.0(2) . 2_646
N33 Cu1 I1 109.4(2) 2_656 .
N13 Cu1 I1 112.0(2) . .
I1 Cu1 I1 116.95(4) 2_646 .
N33 Cu1 Cu1 128.8(2) 2_656 2_646
N13 Cu1 Cu1 127.25(17) . 2_646
I1 Cu1 Cu1 58.63(4) 2_646 2_646
I1 Cu1 Cu1 58.32(4) . 2_646
C1 Si1 C11 108.4(4) . .
C1 Si1 C21 108.8(4) . .
C11 Si1 C21 111.9(3) . .
C1 Si1 C31 109.8(4) . .
C11 Si1 C31 105.6(4) . .
C21 Si1 C31 112.3(4) . .
Si1 C1 H1A 109.5 . .
Si1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Si1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C20 C11 C12 114.4(9) . .
C20 C11 Si1 124.5(7) . .
C12 C11 Si1 120.8(6) . .
N13 C12 C11 127.5(8) . .
N13 C12 H12 116.3 . .
C11 C12 H12 116.3 . .
C12 N13 C14 117.1(8) . .
C12 N13 Cu1 118.2(6) . .
C14 N13 Cu1 123.7(7) . .
N13 C14 C15 119.4(8) . .
N13 C14 C19 120.3(8) . .
C15 C14 C19 120.3(8) . .
C16 C15 C14 120.7(9) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C17 120.0(9) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C18 C17 C16 121.6(8) . .
C18 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
C17 C18 C19 120.0(9) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C20 C19 C14 119.5(8) . .
C20 C19 C18 123.0(9) . .
C14 C19 C18 117.4(9) . .
C11 C20 C19 121.2(9) . .
C11 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C30 C21 C22 115.9(7) . .
C30 C21 Si1 120.5(6) . .
C22 C21 Si1 123.6(6) . .
N23 C22 C21 125.5(8) . .
N23 C22 H22 117.3 . .
C21 C22 H22 117.3 . .
C22 N23 C24 117.5(7) . .
N23 C24 C25 118.2(7) . .
N23 C24 C29 122.7(7) . .
C25 C24 C29 119.0(8) . .
C26 C25 C24 119.8(8) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C27 120.8(7) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C28 C27 C26 120.7(8) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C27 C28 C29 120.0(8) . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C30 C29 C24 117.2(8) . .
C30 C29 C28 123.2(7) . .
C24 C29 C28 119.6(7) . .
C21 C30 C29 121.2(7) . .
C21 C30 H30 119.4 . .
C29 C30 H30 119.4 . .
C40 C31 C32 116.8(7) . .
C40 C31 Si1 126.4(5) . .
C32 C31 Si1 116.8(7) . .
N33 C32 C31 126.1(9) . .
N33 C32 H32 116.9 . .
C31 C32 H32 116.9 . .
C32 N33 C34 117.5(7) . .
C32 N33 Cu1 116.3(6) . 2_656
C34 N33 Cu1 126.1(5) . 2_656
N33 C34 C35 120.4(7) . .
N33 C34 C39 121.2(7) . .
C35 C34 C39 118.4(9) . .
C36 C35 C34 120.3(8) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C35 C36 C37 120.9(8) . .
C35 C36 H36 119.6 . .
C37 C36 H36 119.6 . .
C38 C37 C36 120.0(9) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C39 121.7(8) . .
C37 C38 H38 119.2 . .
C39 C38 H38 119.2 . .
C38 C39 C40 123.4(7) . .
C38 C39 C34 118.6(7) . .
C40 C39 C34 118.0(9) . .
C31 C40 C39 120.2(7) . .
C31 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
O1S C2S N3S 125.4(11) . .
O1S C2S H2S 117.3 . .
N3S C2S H2S 117.3 . .
C2S N3S C5S 121.1(9) . .
C2S N3S C4S 121.2(9) . .
C5S N3S C4S 117.7(9) . .
N3S C4S H4S1 109.5 . .
N3S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
N3S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
N3S C5S H5S1 109.5 . .
N3S C5S H5S2 109.5 . .
H5S1 C5S H5S2 109.5 . .
N3S C5S H5S3 109.5 . .
H5S1 C5S H5S3 109.5 . .
H5S2 C5S H5S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6292(15) 2_646
I1 Cu1 2.6378(14) .
Cu1 N33 2.111(6) 2_656
Cu1 N13 2.116(8) .
Cu1 I1 2.6292(15) 2_646
Cu1 Cu1 2.7541(18) 2_646
Si1 C1 1.847(9) .
Si1 C11 1.857(10) .
Si1 C21 1.864(7) .
Si1 C31 1.886(9) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C11 C20 1.388(12) .
C11 C12 1.436(13) .
C12 N13 1.328(12) .
C12 H12 0.9500 .
N13 C14 1.378(11) .
C14 C15 1.391(12) .
C14 C19 1.440(13) .
C15 C16 1.370(12) .
C15 H15 0.9500 .
C16 C17 1.411(14) .
C16 H16 0.9500 .
C17 C18 1.356(13) .
C17 H17 0.9500 .
C18 C19 1.443(12) .
C18 H18 0.9500 .
C19 C20 1.400(13) .
C20 H20 0.9500 .
C21 C30 1.384(12) .
C21 C22 1.438(10) .
C22 N23 1.307(9) .
C22 H22 0.9500 .
N23 C24 1.368(11) .
C24 C25 1.421(10) .
C24 C29 1.424(11) .
C25 C26 1.376(13) .
C25 H25 0.9500 .
C26 C27 1.419(13) .
C26 H26 0.9500 .
C27 C28 1.356(11) .
C27 H27 0.9500 .
C28 C29 1.426(12) .
C28 H28 0.9500 .
C29 C30 1.407(10) .
C30 H30 0.9500 .
C31 C40 1.364(13) .
C31 C32 1.405(10) .
C32 N33 1.332(10) .
C32 H32 0.9500 .
N33 C34 1.353(12) .
N33 Cu1 2.111(6) 2_656
C34 C35 1.432(12) .
C34 C39 1.437(11) .
C35 C36 1.363(14) .
C35 H35 0.9500 .
C36 C37 1.409(12) .
C36 H36 0.9500 .
C37 C38 1.363(12) .
C37 H37 0.9500 .
C38 C39 1.405(13) .
C38 H38 0.9500 .
C39 C40 1.424(12) .
C40 H40 0.9500 .
O1S C2S 1.228(12) .
C2S N3S 1.332(13) .
C2S H2S 0.9500 .
N3S C5S 1.436(14) .
N3S C4S 1.463(12) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
C5S H5S1 0.9800 .
C5S H5S2 0.9800 .
C5S H5S3 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 Si1 C11 C20 -132.4(7) . .
C21 Si1 C11 C20 107.6(7) . .
C31 Si1 C11 C20 -14.8(7) . .
C1 Si1 C11 C12 40.0(6) . .
C21 Si1 C11 C12 -79.9(7) . .
C31 Si1 C11 C12 157.7(6) . .
C20 C11 C12 N13 1.0(11) . .
Si1 C11 C12 N13 -172.2(6) . .
C11 C12 N13 C14 -0.6(12) . .
C11 C12 N13 Cu1 168.0(6) . .
C12 N13 C14 C15 178.2(6) . .
Cu1 N13 C14 C15 10.4(9) . .
C12 N13 C14 C19 -0.8(10) . .
Cu1 N13 C14 C19 -168.7(5) . .
N13 C14 C15 C16 -179.1(7) . .
C19 C14 C15 C16 -0.1(11) . .
C14 C15 C16 C17 0.5(11) . .
C15 C16 C17 C18 -0.6(11) . .
C16 C17 C18 C19 0.3(11) . .
N13 C14 C19 C20 1.7(10) . .
C15 C14 C19 C20 -177.3(7) . .
N13 C14 C19 C18 178.9(7) . .
C15 C14 C19 C18 -0.2(10) . .
C17 C18 C19 C20 177.1(7) . .
C17 C18 C19 C14 0.1(11) . .
C12 C11 C20 C19 0.1(10) . .
Si1 C11 C20 C19 172.9(5) . .
C14 C19 C20 C11 -1.3(11) . .
C18 C19 C20 C11 -178.3(7) . .
C1 Si1 C21 C30 34.9(8) . .
C11 Si1 C21 C30 154.6(7) . .
C31 Si1 C21 C30 -86.9(8) . .
C1 Si1 C21 C22 -144.7(7) . .
C11 Si1 C21 C22 -25.0(9) . .
C31 Si1 C21 C22 93.6(8) . .
C30 C21 C22 N23 -1.5(13) . .
Si1 C21 C22 N23 178.1(7) . .
C21 C22 N23 C24 1.3(13) . .
C22 N23 C24 C25 178.1(8) . .
C22 N23 C24 C29 0.0(13) . .
N23 C24 C25 C26 -177.0(9) . .
C29 C24 C25 C26 1.1(14) . .
C24 C25 C26 C27 -1.0(15) . .
C25 C26 C27 C28 -0.8(16) . .
C26 C27 C28 C29 2.4(15) . .
N23 C24 C29 C30 -1.0(13) . .
C25 C24 C29 C30 -179.0(8) . .
N23 C24 C29 C28 178.5(9) . .
C25 C24 C29 C28 0.4(13) . .
C27 C28 C29 C30 177.2(9) . .
C27 C28 C29 C24 -2.2(14) . .
C22 C21 C30 C29 0.5(13) . .
Si1 C21 C30 C29 -179.2(7) . .
C24 C29 C30 C21 0.7(13) . .
C28 C29 C30 C21 -178.8(9) . .
C1 Si1 C31 C40 -125.7(8) . .
C11 Si1 C31 C40 117.6(8) . .
C21 Si1 C31 C40 -4.5(9) . .
C1 Si1 C31 C32 53.7(8) . .
C11 Si1 C31 C32 -63.0(7) . .
C21 Si1 C31 C32 174.8(6) . .
C40 C31 C32 N33 -0.6(14) . .
Si1 C31 C32 N33 179.9(7) . .
C31 C32 N33 C34 -2.8(14) . .
C31 C32 N33 Cu1 173.1(7) . 2_656
C32 N33 C34 C35 -175.8(8) . .
Cu1 N33 C34 C35 8.9(12) 2_656 .
C32 N33 C34 C39 4.9(13) . .
Cu1 N33 C34 C39 -170.4(6) 2_656 .
N33 C34 C35 C36 -179.9(8) . .
C39 C34 C35 C36 -0.6(13) . .
C34 C35 C36 C37 3.6(14) . .
C35 C36 C37 C38 -4.4(14) . .
C36 C37 C38 C39 2.2(14) . .
C37 C38 C39 C40 -177.6(8) . .
C37 C38 C39 C34 0.8(14) . .
N33 C34 C39 C38 177.7(8) . .
C35 C34 C39 C38 -1.6(12) . .
N33 C34 C39 C40 -3.8(12) . .
C35 C34 C39 C40 176.9(8) . .
C32 C31 C40 C39 1.8(13) . .
Si1 C31 C40 C39 -178.9(6) . .
C38 C39 C40 C31 178.7(8) . .
C34 C39 C40 C31 0.3(13) . .
O1S C2S N3S C5S -1.6(18) . .
O1S C2S N3S C4S 179.7(12) . .
