#------------------------------------------------------------------------------
#$Date: 2022-10-07 04:07:08 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278445 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/17/7061784.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_7061784
loop_
_publ_author_name
'Goncharova, Irina K.'
'Ulianova, Eva A.'
'Novikov, Roman A.'
'Volodin, Alexander D.'
'Korlyukov, Alexander A.'
'Arzumanyan, Ashot V.'
_publ_section_title
;
 Siloxane-containing derivatives of benzoic acid: chemical transformation
 of the carboxyl group
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18041
_journal_page_last               18047
_journal_paper_doi               10.1039/D2NJ03872B
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C36 H42 Cu2 N4 O11 Si2, C H4 O'
_chemical_formula_sum            'C37 H46 Cu2 N4 O12 Si2'
_chemical_formula_weight         922.04
_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     dual
_audit_creation_date             2022-06-20
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-27 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                104.2380(10)
_cell_angle_beta                 108.8160(10)
_cell_angle_gamma                106.8640(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4163(3)
_cell_length_b                   13.6044(3)
_cell_length_c                   14.8077(3)
_cell_measurement_reflns_used    7979
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.411
_cell_measurement_theta_min      2.618
_cell_volume                     2100.61(9)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31110
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.614
_diffrn_reflns_theta_min         1.687
_diffrn_source                   'sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0994 before and 0.0467 after correction.
The Ratio of minimum to maximum transmission is 0.8359.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         12809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0436
_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)+(0.0409P)²+0.6464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9155
_reflns_number_total             12809
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03872b4.cif
_cod_data_source_block           ae2403
_cod_depositor_comments
'Adding full bibliography for 7061778--7061786.cif.'
_cod_original_cell_volume        2100.61(8)
_cod_database_code               7061784
_shelxl_version_number           2014/6
_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   0.876
_shelx_estimated_absorpt_t_min   0.848
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N1(H1), C27(H27), C25(H25), C28(H28), C26(H26), C13(H13), C18(H18),
 C16(H16), C14(H14), C10(H10), C19(H19), C22(H22), C9(H9), C15(H15), C21(H21),
 C7(H7), C6(H6)
2.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C31(H31A,H31B,H31C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C),
 C2(H2A,H2B,H2C), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C), C4(H4A,H4B,H4C),
 C29(H29A,H29B,H29C)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_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
Cu2 Cu 0.22430(3) 0.34072(2) 0.52484(2) 0.01427(7) Uani 1 1 d . . . . .
Cu1 Cu 0.27244(3) 0.16260(2) 0.50161(2) 0.01553(7) Uani 1 1 d . . . . .
Si1 Si 0.37783(6) 0.20185(5) 1.09943(5) 0.01760(13) Uani 1 1 d . . . . .
Si2 Si 0.16508(6) 0.28776(5) 1.05526(5) 0.01873(14) Uani 1 1 d . . . . .
O11 O 0.13588(15) 0.11370(13) 0.36380(12) 0.0198(3) Uani 1 1 d . . . . .
O5 O 0.15769(15) 0.11536(13) 0.56254(13) 0.0199(3) Uani 1 1 d . . . . .
O12 O 0.08057(15) 0.25641(13) 0.39305(12) 0.0202(3) Uani 1 1 d . . . . .
O8 O 0.37134(15) 0.40713(13) 0.65710(12) 0.0205(3) Uani 1 1 d . . . . .
O10 O 0.32991(15) 0.37049(13) 0.45195(12) 0.0186(3) Uani 1 1 d . . . . .
O6 O 0.12991(15) 0.27371(13) 0.59575(13) 0.0200(3) Uani 1 1 d . . . . .
O9 O 0.39149(15) 0.23117(13) 0.45353(13) 0.0209(3) Uani 1 1 d . . . . .
O7 O 0.40224(15) 0.25116(13) 0.64561(13) 0.0204(3) Uani 1 1 d . . . . .
O3 O 0.10314(18) 0.62502(15) 0.78071(14) 0.0280(4) Uani 1 1 d . . . . .
O1 O 0.29880(16) 0.27833(14) 1.08035(13) 0.0225(4) Uani 1 1 d . . . . .
O2 O 0.40389(17) -0.12683(14) 0.68101(14) 0.0271(4) Uani 1 1 d . . . . .
N4 N 0.18435(17) 0.48997(14) 0.53454(14) 0.0150(4) Uani 1 1 d . . . . .
N3 N 0.15527(17) 0.50615(15) 0.68196(14) 0.0159(4) Uani 1 1 d . . . . .
H3 H 0.1735 0.4478 0.6777 0.019 Uiso 1 1 calc R U . . .
N2 N 0.29673(18) 0.00478(15) 0.45412(15) 0.0176(4) Uani 1 1 d . . . . .
N1 N 0.32678(19) -0.01938(15) 0.60631(15) 0.0196(4) Uani 1 1 d . . . . .
H1 H 0.2928 0.0285 0.6157 0.024 Uiso 1 1 calc R U . . .
C24 C 0.1563(2) 0.54754(17) 0.60407(17) 0.0147(4) Uani 1 1 d . . . . .
C34 C 0.3951(2) 0.31787(18) 0.43578(17) 0.0166(4) Uani 1 1 d . . . . .
C30 C 0.1142(2) 0.17980(18) 0.60130(18) 0.0182(4) Uani 1 1 d . . . . .
C27 C 0.1584(2) 0.61094(19) 0.44414(19) 0.0201(5) Uani 1 1 d . . . . .
H27 H 0.1599 0.6315 0.3876 0.024 Uiso 1 1 calc R U . . .
C12 C 0.3342(2) -0.05077(18) 0.51206(18) 0.0170(4) Uani 1 1 d . . . . .
O4 O 0.1846(2) 0.7535(2) 0.99057(18) 0.0518(6) Uani 1 1 d . . . . .
H4 H 0.1536 0.7191 0.9267 0.078 Uiso 1 1 calc R U . . .
C23 C 0.1299(2) 0.54418(19) 0.76267(18) 0.0185(5) Uani 1 1 d . . . . .
C25 C 0.1288(2) 0.63886(18) 0.59872(18) 0.0183(5) Uani 1 1 d . . . . .
H25 H 0.1094 0.6781 0.6495 0.022 Uiso 1 1 calc R U . . .
C28 C 0.1838(2) 0.52137(18) 0.45517(18) 0.0182(4) Uani 1 1 d . . . . .
H28 H 0.2017 0.4800 0.4045 0.022 Uiso 1 1 calc R U . . .
C11 C 0.3658(2) -0.05367(19) 0.68620(18) 0.0194(5) Uani 1 1 d . . . . .
C36 C 0.0692(2) 0.16440(18) 0.33675(18) 0.0181(5) Uani 1 1 d . . . . .
C32 C 0.4270(2) 0.35124(18) 0.69233(18) 0.0182(5) Uani 1 1 d . . . . .
C20 C 0.1386(2) 0.48077(18) 0.83222(18) 0.0188(5) Uani 1 1 d . . . . .
C17 C 0.1567(2) 0.36943(18) 0.96983(18) 0.0190(5) Uani 1 1 d . . . . .
C26 C 0.1306(2) 0.67031(19) 0.51739(18) 0.0199(5) Uani 1 1 d . . . . .
H26 H 0.1128 0.7325 0.5116 0.024 Uiso 1 1 calc R U . . .
C13 C 0.3770(2) -0.13168(19) 0.4809(2) 0.0214(5) Uani 1 1 d . . . . .
H13 H 0.4052 -0.1685 0.5244 0.026 Uiso 1 1 calc R U . . .
C35 C 0.4841(2) 0.36319(19) 0.39311(19) 0.0216(5) Uani 1 1 d . . . . .
H35A H 0.4400 0.3763 0.3322 0.032 Uiso 1 1 calc R U . . .
H35B H 0.5192 0.3098 0.3739 0.032 Uiso 1 1 calc R U . . .
H35C H 0.5512 0.4331 0.4454 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3596(2) 0.00658(19) 0.78173(18) 0.0197(5) Uani 1 1 d . . . . .
C5 C 0.3620(2) 0.11864(19) 0.97078(18) 0.0200(5) Uani 1 1 d . . . . .
C18 C 0.2479(2) 0.3992(2) 0.93454(19) 0.0216(5) Uani 1 1 d . . . . .
H18 H 0.3189 0.3831 0.9591 0.026 Uiso 1 1 calc R U . . .
C16 C 0.2957(2) -0.0225(2) 0.36028(19) 0.0238(5) Uani 1 1 d . . . . .
H16 H 0.2673 0.0153 0.3180 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3767(2) -0.15596(19) 0.3854(2) 0.0245(5) Uani 1 1 d . . . . .
H14 H 0.4062 -0.2099 0.3623 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3549(2) 0.0107(2) 0.94427(19) 0.0250(5) Uani 1 1 d . . . . .
H10 H 0.3499 -0.0264 0.9904 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2387(2) 0.45164(19) 0.86497(18) 0.0212(5) Uani 1 1 d . . . . .
H19 H 0.3004 0.4676 0.8398 0.025 Uiso 1 1 calc R U . . .
C22 C 0.0551(2) 0.3978(2) 0.9341(2) 0.0257(5) Uani 1 1 d . . . . .
H22 H -0.0095 0.3779 0.9559 0.031 Uiso 1 1 calc R U . . .
C31 C 0.0416(3) 0.1427(2) 0.6592(2) 0.0278(6) Uani 1 1 d . . . . .
H31A H -0.0259 0.0696 0.6154 0.042 Uiso 1 1 calc R U . . .
H31B H 0.0066 0.1960 0.6789 0.042 Uiso 1 1 calc R U . . .
H31C H 0.0967 0.1383 0.7212 0.042 Uiso 1 1 calc R U . . .
C1 C 0.3173(2) 0.1079(2) 1.1604(2) 0.0258(5) Uani 1 1 d . . . . .
H1A H 0.3066 0.1501 1.2184 0.039 Uiso 1 1 calc R U . . .
H1B H 0.3764 0.0756 1.1852 0.039 Uiso 1 1 calc R U . . .
H1C H 0.2371 0.0487 1.1097 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3550(3) -0.0439(2) 0.8520(2) 0.0265(5) Uani 1 1 d . . . . .
H9 H 0.3519 -0.1169 0.8367 0.032 Uiso 1 1 calc R U . . .
C3 C 0.1632(2) 0.3607(2) 1.17794(19) 0.0249(5) Uani 1 1 d . . . . .
H3A H 0.1795 0.3210 1.2243 0.037 Uiso 1 1 calc R U . . .
H3B H 0.0816 0.3633 1.1641 0.037 Uiso 1 1 calc R U . . .
H3C H 0.2276 0.4364 1.2102 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5439(2) 0.29902(19) 1.17592(19) 0.0226(5) Uani 1 1 d . . . . .
H2A H 0.5795 0.3195 1.1297 0.034 Uiso 1 1 calc R U . . .
H2B H 0.5897 0.2630 1.2133 0.034 Uiso 1 1 calc R U . . .
H2C H 0.5500 0.3658 1.2251 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3338(3) -0.1027(2) 0.3222(2) 0.0281(6) Uani 1 1 d . . . . .
H15 H 0.3308 -0.1208 0.2550 0.034 Uiso 1 1 calc R U . . .
C21 C 0.0474(2) 0.4541(2) 0.8677(2) 0.0259(5) Uani 1 1 d . . . . .
H21 H -0.0207 0.4747 0.8463 0.031 Uiso 1 1 calc R U . . .
C33 C 0.5294(2) 0.4086(2) 0.7999(2) 0.0280(6) Uani 1 1 d . . . . .
H33A H 0.5577 0.4890 0.8193 0.042 Uiso 1 1 calc R U . . .
H33B H 0.5990 0.3874 0.8026 0.042 Uiso 1 1 calc R U . . .
H33C H 0.4981 0.3867 0.8479 0.042 Uiso 1 1 calc R U . . .
C37 C -0.0332(2) 0.1110(2) 0.22975(19) 0.0264(5) Uani 1 1 d . . . . .
H37A H -0.0004 0.0864 0.1805 0.040 Uiso 1 1 calc R U . . .
H37B H -0.0665 0.1648 0.2136 0.040 Uiso 1 1 calc R U . . .
H37C H -0.0996 0.0472 0.2253 0.040 Uiso 1 1 calc R U . . .
C4 C 0.0348(3) 0.1499(2) 0.9841(2) 0.0287(6) Uani 1 1 d . . . . .
H4A H 0.0341 0.1162 0.9172 0.043 Uiso 1 1 calc R U . . .
H4B H -0.0438 0.1579 0.9736 0.043 Uiso 1 1 calc R U . . .
H4C H 0.0450 0.1026 1.0238 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3639(3) 0.1133(2) 0.8061(2) 0.0324(6) Uani 1 1 d . . . . .
H7 H 0.3656 0.1492 0.7588 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3656(3) 0.1674(2) 0.8990(2) 0.0363(7) Uani 1 1 d . . . . .
H6 H 0.3693 0.2406 0.9145 0.044 Uiso 1 1 calc R U . . .
C29 C 0.3023(4) 0.7551(3) 1.0354(3) 0.0594(10) Uani 1 1 d . . . . .
H29A H 0.3458 0.7677 0.9919 0.089 Uiso 1 1 calc R U . . .
H29B H 0.2949 0.6839 1.0423 0.089 Uiso 1 1 calc R U . . .
H29C H 0.3493 0.8147 1.1035 0.089 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'
Cu Cu 0.3201 1.2651 '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'
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
O12 Cu2 Cu1 87.24(5) . . ?
O12 Cu2 O8 172.39(6) . . ?
O12 Cu2 O10 89.37(7) . . ?
O12 Cu2 O6 90.72(7) . . ?
O12 Cu2 N4 90.70(7) . . ?
O8 Cu2 Cu1 85.29(5) . . ?
O8 Cu2 O10 90.89(7) . . ?
O8 Cu2 O6 86.90(7) . . ?
O8 Cu2 N4 96.84(7) . . ?
O10 Cu2 Cu1 81.44(4) . . ?
O10 Cu2 O6 163.74(6) . . ?
O10 Cu2 N4 95.36(6) . . ?
O6 Cu2 Cu1 82.32(4) . . ?
O6 Cu2 N4 100.90(6) . . ?
N4 Cu2 Cu1 176.21(5) . . ?
O11 Cu1 Cu2 80.68(4) . . ?
O11 Cu1 O7 163.83(6) . . ?
O11 Cu1 N2 90.32(7) . . ?
O5 Cu1 Cu2 86.18(4) . . ?
O5 Cu1 O11 93.07(7) . . ?
O5 Cu1 O7 86.60(7) . . ?
O5 Cu1 N2 97.39(7) . . ?
O9 Cu1 Cu2 86.64(5) . . ?
O9 Cu1 O11 89.92(7) . . ?
O9 Cu1 O5 171.67(7) . . ?
O9 Cu1 O7 88.37(7) . . ?
O9 Cu1 N2 90.36(7) . . ?
O7 Cu1 Cu2 83.16(4) . . ?
O7 Cu1 N2 105.77(7) . . ?
N2 Cu1 Cu2 170.51(5) . . ?
O1 Si1 C5 107.44(10) . . ?
O1 Si1 C1 110.90(11) . . ?
O1 Si1 C2 106.50(10) . . ?
C1 Si1 C5 110.06(11) . . ?
C2 Si1 C5 107.26(11) . . ?
C2 Si1 C1 114.36(12) . . ?
O1 Si2 C17 104.71(10) . . ?
O1 Si2 C3 108.77(11) . . ?
O1 Si2 C4 111.37(11) . . ?
C3 Si2 C17 111.78(11) . . ?
C4 Si2 C17 108.66(12) . . ?
C4 Si2 C3 111.38(12) . . ?
C36 O11 Cu1 125.90(15) . . ?
C30 O5 Cu1 121.53(14) . . ?
C36 O12 Cu2 119.72(15) . . ?
C32 O8 Cu2 122.30(15) . . ?
C34 O10 Cu2 124.88(14) . . ?
C30 O6 Cu2 125.00(15) . . ?
C34 O9 Cu1 120.36(14) . . ?
C32 O7 Cu1 123.21(15) . . ?
Si2 O1 Si1 146.98(11) . . ?
C24 N4 Cu2 129.24(14) . . ?
C24 N4 C28 117.85(19) . . ?
C28 N4 Cu2 112.83(14) . . ?
C24 N3 H3 115.7 . . ?
C23 N3 H3 115.7 . . ?
C23 N3 C24 128.52(18) . . ?
C12 N2 Cu1 128.60(15) . . ?
C12 N2 C16 117.88(19) . . ?
C16 N2 Cu1 112.16(14) . . ?
C12 N1 H1 115.8 . . ?
C11 N1 H1 115.8 . . ?
C11 N1 C12 128.30(19) . . ?
N4 C24 N3 113.58(18) . . ?
N4 C24 C25 123.1(2) . . ?
C25 C24 N3 123.3(2) . . ?
O10 C34 C35 117.10(19) . . ?
O9 C34 O10 125.1(2) . . ?
O9 C34 C35 117.81(19) . . ?
O5 C30 C31 117.8(2) . . ?
O6 C30 O5 124.3(2) . . ?
O6 C30 C31 117.9(2) . . ?
C28 C27 H27 120.7 . . ?
C28 C27 C26 118.5(2) . . ?
C26 C27 H27 120.7 . . ?
N2 C12 N1 113.34(18) . . ?
N2 C12 C13 122.9(2) . . ?
N1 C12 C13 123.7(2) . . ?
C29 O4 H4 109.5 . . ?
O3 C23 N3 124.4(2) . . ?
O3 C23 C20 121.0(2) . . ?
N3 C23 C20 114.62(18) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 C24 117.8(2) . . ?
C26 C25 H25 121.1 . . ?
N4 C28 C27 122.9(2) . . ?
N4 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
O2 C11 N1 123.4(2) . . ?
O2 C11 C8 121.7(2) . . ?
N1 C11 C8 114.94(19) . . ?
O11 C36 O12 125.0(2) . . ?
O11 C36 C37 117.8(2) . . ?
O12 C36 C37 117.2(2) . . ?
O8 C32 C33 117.2(2) . . ?
O7 C32 O8 125.3(2) . . ?
O7 C32 C33 117.5(2) . . ?
C19 C20 C23 121.1(2) . . ?
C21 C20 C23 119.5(2) . . ?
C21 C20 C19 119.4(2) . . ?
C18 C17 Si2 121.20(17) . . ?
C18 C17 C22 117.1(2) . . ?
C22 C17 Si2 121.58(18) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 C27 119.8(2) . . ?
C25 C26 H26 120.1 . . ?
C12 C13 H13 121.2 . . ?
C14 C13 C12 117.6(2) . . ?
C14 C13 H13 121.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C9 C8 C11 118.8(2) . . ?
C9 C8 C7 118.2(2) . . ?
C7 C8 C11 123.0(2) . . ?
C10 C5 Si1 123.44(18) . . ?
C6 C5 Si1 119.73(18) . . ?
C6 C5 C10 116.7(2) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(2) . . ?
C19 C18 H18 118.9 . . ?
N2 C16 H16 118.4 . . ?
N2 C16 C15 123.3(2) . . ?
C15 C16 H16 118.4 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C5 C10 H10 119.3 . . ?
C9 C10 C5 121.4(2) . . ?
C9 C10 H10 119.3 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 121.1(2) . . ?
C21 C22 H22 119.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C16 C15 C14 117.7(2) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C5 C6 H6 118.7 . . ?
C7 C6 C5 122.5(2) . . ?
C7 C6 H6 118.7 . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
O4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
Cu2 Cu1 2.6288(4) . ?
Cu2 O12 1.9426(17) . ?
Cu2 O8 1.9624(17) . ?
Cu2 O10 1.9668(15) . ?
Cu2 O6 1.9879(15) . ?
Cu2 N4 2.2082(17) . ?
Cu1 O11 1.9818(17) . ?
Cu1 O5 1.9595(15) . ?
Cu1 O9 1.9411(16) . ?
Cu1 O7 1.9972(17) . ?
Cu1 N2 2.2283(18) . ?
Si1 O1 1.6381(17) . ?
Si1 C5 1.875(2) . ?
Si1 C1 1.860(2) . ?
Si1 C2 1.859(3) . ?
Si2 O1 1.6310(17) . ?
Si2 C17 1.876(2) . ?
Si2 C3 1.855(2) . ?
Si2 C4 1.847(3) . ?
O11 C36 1.255(3) . ?
O5 C30 1.272(3) . ?
O12 C36 1.261(3) . ?
O8 C32 1.263(3) . ?
O10 C34 1.265(3) . ?
O6 C30 1.263(3) . ?
O9 C34 1.262(3) . ?
O7 C32 1.258(3) . ?
O3 C23 1.232(3) . ?
O2 C11 1.217(3) . ?
N4 C24 1.337(3) . ?
N4 C28 1.344(3) . ?
N3 H3 0.8800 . ?
N3 C24 1.404(3) . ?
N3 C23 1.352(3) . ?
N2 C12 1.337(3) . ?
N2 C16 1.342(3) . ?
N1 H1 0.8800 . ?
N1 C12 1.397(3) . ?
N1 C11 1.373(3) . ?
C24 C25 1.394(3) . ?
C34 C35 1.499(3) . ?
C30 C31 1.499(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(3) . ?
C27 C26 1.386(3) . ?
C12 C13 1.398(3) . ?
O4 H4 0.8400 . ?
O4 C29 1.388(4) . ?
C23 C20 1.495(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(3) . ?
C28 H28 0.9500 . ?
C11 C8 1.488(3) . ?
C36 C37 1.501(3) . ?
C32 C33 1.507(3) . ?
C20 C19 1.389(3) . ?
C20 C21 1.389(3) . ?
C17 C18 1.393(3) . ?
C17 C22 1.404(3) . ?
C26 H26 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.370(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C8 C9 1.387(3) . ?
C8 C7 1.388(3) . ?
C5 C10 1.392(3) . ?
C5 C6 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(3) . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.384(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C9 H9 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.382(4) . ?
C6 H6 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 O12 C36 O11 9.7(3) . . . . ?
Cu2 O12 C36 C37 -171.29(15) . . . . ?
Cu2 O8 C32 O7 5.5(3) . . . . ?
Cu2 O8 C32 C33 -173.11(16) . . . . ?
Cu2 O10 C34 O9 8.4(3) . . . . ?
Cu2 O10 C34 C35 -171.03(15) . . . . ?
Cu2 O6 C30 O5 0.5(3) . . . . ?
Cu2 O6 C30 C31 179.21(17) . . . . ?
Cu2 N4 C24 N3 1.4(3) . . . . ?
Cu2 N4 C24 C25 -177.67(16) . . . . ?
Cu2 N4 C28 C27 178.60(18) . . . . ?
Cu1 O11 C36 O12 1.5(3) . . . . ?
Cu1 O11 C36 C37 -177.53(15) . . . . ?
Cu1 O5 C30 O6 7.1(3) . . . . ?
Cu1 O5 C30 C31 -171.60(17) . . . . ?
Cu1 O9 C34 O10 4.0(3) . . . . ?
Cu1 O9 C34 C35 -176.59(15) . . . . ?
Cu1 O7 C32 O8 2.9(3) . . . . ?
Cu1 O7 C32 C33 -178.57(16) . . . . ?
Cu1 N2 C12 N1 17.0(3) . . . . ?
Cu1 N2 C12 C13 -162.62(18) . . . . ?
Cu1 N2 C16 C15 166.3(2) . . . . ?
Si1 C5 C10 C9 -173.8(2) . . . . ?
Si1 C5 C6 C7 175.0(3) . . . . ?
Si2 C17 C18 C19 174.70(19) . . . . ?
Si2 C17 C22 C21 -177.3(2) . . . . ?
O3 C23 C20 C19 -133.3(3) . . . . ?
O3 C23 C20 C21 44.3(4) . . . . ?
O1 Si1 C5 C10 -144.6(2) . . . . ?
O1 Si1 C5 C6 39.9(2) . . . . ?
O1 Si2 C17 C18 5.5(2) . . . . ?
O1 Si2 C17 C22 -178.1(2) . . . . ?
O2 C11 C8 C9 -22.6(4) . . . . ?
O2 C11 C8 C7 154.4(3) . . . . ?
N4 C24 C25 C26 0.2(3) . . . . ?
N3 C24 C25 C26 -178.8(2) . . . . ?
N3 C23 C20 C19 45.9(3) . . . . ?
N3 C23 C20 C21 -136.5(2) . . . . ?
N2 C12 C13 C14 -1.8(4) . . . . ?
N2 C16 C15 C14 -0.9(4) . . . . ?
N1 C12 C13 C14 178.6(2) . . . . ?
N1 C11 C8 C9 158.1(2) . . . . ?
N1 C11 C8 C7 -24.9(3) . . . . ?
C24 N4 C28 C27 1.5(3) . . . . ?
C24 N3 C23 O3 -0.3(4) . . . . ?
C24 N3 C23 C20 -179.4(2) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
C12 N2 C16 C15 -1.5(4) . . . . ?
C12 N1 C11 O2 -6.9(4) . . . . ?
C12 N1 C11 C8 172.3(2) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C23 N3 C24 N4 -179.5(2) . . . . ?
C23 N3 C24 C25 -0.5(4) . . . . ?
C23 C20 C19 C18 175.9(2) . . . . ?
C23 C20 C21 C22 -178.5(2) . . . . ?
C28 N4 C24 N3 177.96(19) . . . . ?
C28 N4 C24 C25 -1.1(3) . . . . ?
C28 C27 C26 C25 -0.1(4) . . . . ?
C11 N1 C12 N2 -174.9(2) . . . . ?
C11 N1 C12 C13 4.7(4) . . . . ?
C11 C8 C9 C10 177.1(2) . . . . ?
C11 C8 C7 C6 -176.0(3) . . . . ?
C17 Si2 O1 Si1 -143.4(2) . . . . ?
C17 C18 C19 C20 3.1(4) . . . . ?
C17 C22 C21 C20 2.1(4) . . . . ?
C26 C27 C28 N4 -0.9(4) . . . . ?
C13 C14 C15 C16 2.1(4) . . . . ?
C8 C7 C6 C5 -0.6(5) . . . . ?
C5 Si1 O1 Si2 88.8(2) . . . . ?
C5 C10 C9 C8 -1.4(4) . . . . ?
C18 C17 C22 C21 -0.8(4) . . . . ?
C16 N2 C12 N1 -177.4(2) . . . . ?
C16 N2 C12 C13 2.9(3) . . . . ?
C10 C5 C6 C7 -0.8(4) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C22 C17 C18 C19 -1.8(4) . . . . ?
C1 Si1 O1 Si2 -31.5(2) . . . . ?
C1 Si1 C5 C10 -23.8(2) . . . . ?
C1 Si1 C5 C6 160.8(2) . . . . ?
C9 C8 C7 C6 1.1(4) . . . . ?
C3 Si2 O1 Si1 96.9(2) . . . . ?
C3 Si2 C17 C18 123.1(2) . . . . ?
C3 Si2 C17 C22 -60.5(2) . . . . ?
C2 Si1 O1 Si2 -156.5(2) . . . . ?
C2 Si1 C5 C10 101.2(2) . . . . ?
C2 Si1 C5 C6 -74.2(2) . . . . ?
C21 C20 C19 C18 -1.7(4) . . . . ?
C4 Si2 O1 Si1 -26.2(2) . . . . ?
C4 Si2 C17 C18 -113.6(2) . . . . ?
C4 Si2 C17 C22 62.8(2) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C6 C5 C10 C9 1.8(4) . . . . ?
