#------------------------------------------------------------------------------
#$Date: 2026-02-18 00:00:50 +0100 (Wed 18 de Feb de 2026) $
#$Revision: 304474 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/53/7135383.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_7135383
loop_
_publ_author_name
'Colliard, Ian'
'Deblonde, Gauthier J.-P.'
_publ_section_title
;
 Actinide complexes with Wells-Dawson polyoxometalates (part 1): americium
 and curium.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4018
_journal_page_last               4022
_journal_paper_doi               10.1039/d5cc06999h
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C22 H19 Cl2 Cu2 N3 O3 Si'
_chemical_formula_sum            'C22 H19 Cl2 Cu2 N3 O3 Si'
_chemical_formula_weight         599.47
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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     ShelXT
_audit_block_doi                 10.5517/ccdc.csd.cc2qb306
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-11-30 deposited with the CCDC.	2026-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                89.113(2)
_cell_angle_beta                 88.283(2)
_cell_angle_gamma                76.202(2)
_cell_formula_units_Z            4
_cell_length_a                   9.8896(3)
_cell_length_b                   14.2302(4)
_cell_length_c                   17.4646(4)
_cell_measurement_reflns_used    31985
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.28
_cell_volume                     2385.72(11)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35772
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.277
_exptl_absorpt_coefficient_mu    2.087
_exptl_absorpt_correction_T_max  0.7740
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XShape
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       piece
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9385
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0277
_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)+(0.0331P)²+1.3396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7895
_reflns_number_total             9385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc06999h2.cif
_cod_data_source_block           samu-010_01
_cod_database_code               7135383
_shelx_shelxl_version_number     2019/3
_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_min   0.504
_shelx_estimated_absorpt_t_max   0.705
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 0.51777(3) 0.23878(2) 1.02649(2) 0.02797(7) Uani 1 1 d . . . . .
Cl1 Cl 0.26701(6) 0.28652(4) 1.05704(3) 0.03799(13) Uani 1 1 d . . . . .
Cu2 Cu 0.10474(6) 0.41609(5) 1.02616(7) 0.0522(3) Uani 0.891(3) 1 d . U P A 1
Cl2 Cl -0.09205(7) 0.49506(5) 1.09031(4) 0.05040(17) Uani 0.891(3) 1 d . . P A 1
Cu2A Cu 0.0881(4) 0.3898(5) 1.0674(5) 0.0475(16) Uani 0.109(3) 1 d . U P A 2
Cl2A Cl -0.09205(7) 0.49506(5) 1.09031(4) 0.05040(17) Uani 0.109(3) 1 d . . P A
2
Si1 Si 0.84046(6) 0.17476(4) 0.99476(3) 0.02399(12) Uani 1 1 d . . . . .
O1 O 0.81822(16) 0.14308(12) 1.08317(9) 0.0366(4) Uani 1 1 d . . . . .
O2 O 0.79260(15) 0.29097(11) 0.98335(9) 0.0327(3) Uani 1 1 d . . . . .
O3 O 0.77136(16) 0.11458(12) 0.93555(9) 0.0374(4) Uani 1 1 d . . . . .
N1 N 0.60060(18) 0.21941(12) 1.13086(9) 0.0264(4) Uani 1 1 d . . . . .
N2 N 0.55909(18) 0.34993(13) 0.96369(10) 0.0263(4) Uani 1 1 d . . . . .
N3 N 0.53653(17) 0.12545(12) 0.95484(10) 0.0248(4) Uani 1 1 d . . . . .
C1 C 0.7329(2) 0.17843(15) 1.14369(12) 0.0283(5) Uani 1 1 d . . . . .
C2 C 0.7902(3) 0.16524(17) 1.21608(13) 0.0362(5) Uani 1 1 d . . . . .
H2 H 0.886118 0.135828 1.222408 0.043 Uiso 1 1 calc R U . . .
C3 C 0.7031(3) 0.19627(18) 1.27786(13) 0.0418(6) Uani 1 1 d . . . . .
H3 H 0.737872 0.187994 1.328262 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5649(3) 0.23951(17) 1.26650(13) 0.0399(6) Uani 1 1 d . . . . .
H4 H 0.503557 0.261737 1.308805 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5171(3) 0.24998(16) 1.19314(12) 0.0324(5) Uani 1 1 d . . . . .
H5 H 0.421692 0.279847 1.185630 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6887(2) 0.35721(15) 0.94931(12) 0.0268(4) Uani 1 1 d . . . . .
C7 C 0.7241(3) 0.42864(16) 0.90452(13) 0.0349(5) Uani 1 1 d . . . . .
H7 H 0.818674 0.430744 0.896026 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6178(3) 0.49680(17) 0.87252(14) 0.0401(6) Uani 1 1 d . . . . .
H8 H 0.637943 0.546915 0.840890 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4816(3) 0.49189(17) 0.88669(13) 0.0371(5) Uani 1 1 d . . . . .
H9 H 0.406793 0.538886 0.865597 0.045 Uiso 1 1 calc R U . . .
C10 C 0.4562(2) 0.41786(16) 0.93181(12) 0.0317(5) Uani 1 1 d . . . . .
H10 H 0.362429 0.414166 0.941029 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6561(2) 0.08376(15) 0.92001(12) 0.0261(4) Uani 1 1 d . . . . .
C12 C 0.6707(3) 0.01186(17) 0.86565(14) 0.0365(5) Uani 1 1 d . . . . .
H12 H 0.759199 -0.017088 0.843175 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5534(3) -0.01624(19) 0.84528(16) 0.0452(6) Uani 1 1 d . . . . .
H13 H 0.558940 -0.064394 0.807477 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4271(3) 0.02649(19) 0.88051(16) 0.0441(6) Uani 1 1 d . . . . .
H14 H 0.344606 0.008069 0.867364 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4229(2) 0.09573(17) 0.93461(14) 0.0343(5) Uani 1 1 d . . . . .
H15 H 0.336010 0.124200 0.959059 0.041 Uiso 1 1 calc R U . . .
C16 C 1.0283(2) 0.13881(16) 0.97172(12) 0.0281(5) Uani 1 1 d . . . . .
H16A H 1.078263 0.173880 1.005216 0.034 Uiso 1 1 calc R U . . .
H16B H 1.063072 0.068605 0.981544 0.034 Uiso 1 1 calc R U . . .
C17 C 1.0574(2) 0.16108(16) 0.88891(12) 0.0270(4) Uani 1 1 d . . . . .
C18 C 1.0827(2) 0.25017(17) 0.86818(13) 0.0314(5) Uani 1 1 d . . . . .
H18 H 1.084821 0.296147 0.906713 0.038 Uiso 1 1 calc R U . . .
C19 C 1.1048(2) 0.27283(18) 0.79216(14) 0.0370(5) Uani 1 1 d . . . . .
H19 H 1.121039 0.334253 0.778860 0.044 Uiso 1 1 calc R U . . .
C20 C 1.1032(2) 0.20611(19) 0.73545(14) 0.0396(6) Uani 1 1 d . . . . .
H20 H 1.119739 0.221245 0.683364 0.047 Uiso 1 1 calc R U . . .
C21 C 1.0775(2) 0.11762(19) 0.75505(14) 0.0404(6) Uani 1 1 d . . . . .
H21 H 1.075879 0.071768 0.716343 0.048 Uiso 1 1 calc R U . . .
C22 C 1.0542(2) 0.09548(17) 0.83090(13) 0.0333(5) Uani 1 1 d . . . . .
H22 H 1.035681 0.034559 0.843712 0.040 Uiso 1 1 calc R U . . .
Cu3 Cu 0.70646(3) 0.23790(2) 0.51193(2) 0.02770(7) Uani 1 1 d . . . . .
Cu4 Cu 1.04011(3) 0.12068(2) 0.41356(2) 0.03940(8) Uani 1 1 d . . . . .
Cl3 Cl 0.95828(6) 0.18033(5) 0.51995(3) 0.04316(15) Uani 1 1 d . . . . .
Cl4 Cl 1.12903(8) 0.06402(7) 0.30978(4) 0.0632(2) Uani 1 1 d . . . . .
Si2 Si 0.38213(6) 0.30968(4) 0.50556(3) 0.02526(13) Uani 1 1 d . . . . .
O4 O 0.41168(15) 0.27203(12) 0.59321(8) 0.0330(3) Uani 1 1 d . . . . .
O5 O 0.45621(15) 0.39718(11) 0.48229(8) 0.0307(3) Uani 1 1 d . . . . .
O6 O 0.42615(15) 0.22218(11) 0.44398(8) 0.0290(3) Uani 1 1 d . . . . .
N4 N 0.64292(18) 0.25142(13) 0.62287(10) 0.0267(4) Uani 1 1 d . . . . .
N5 N 0.68242(19) 0.35146(13) 0.43864(10) 0.0286(4) Uani 1 1 d . . . . .
N6 N 0.64196(17) 0.12389(12) 0.46706(9) 0.0252(4) Uani 1 1 d . . . . .
C23 C 0.5115(2) 0.26169(15) 0.64635(12) 0.0255(4) Uani 1 1 d . . . . .
C24 C 0.4691(2) 0.26059(16) 0.72266(12) 0.0321(5) Uani 1 1 d . . . . .
H24 H 0.373727 0.267110 0.736684 0.039 Uiso 1 1 calc R U . . .
C25 C 0.5684(3) 0.24983(17) 0.77745(13) 0.0380(6) Uani 1 1 d . . . . .
H25 H 0.542765 0.249501 0.830292 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7062(3) 0.23948(19) 0.75471(13) 0.0419(6) Uani 1 1 d . . . . .
H26 H 0.776675 0.232559 0.791622 0.050 Uiso 1 1 calc R U . . .
C27 C 0.7394(2) 0.23939(18) 0.67809(13) 0.0359(5) Uani 1 1 d . . . . .
H27 H 0.834544 0.230478 0.662790 0.043 Uiso 1 1 calc R U . . .
C28 C 0.5554(2) 0.40697(15) 0.42940(12) 0.0274(4) Uani 1 1 d . . . . .
C29 C 0.5207(3) 0.47470(16) 0.37149(13) 0.0374(5) Uani 1 1 d . . . . .
H29 H 0.427888 0.511973 0.366623 0.045 Uiso 1 1 calc R U . . .
C30 C 0.6256(3) 0.48656(18) 0.32071(15) 0.0475(7) Uani 1 1 d . . . . .
H30 H 0.605566 0.531675 0.279526 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7592(3) 0.43233(19) 0.33048(15) 0.0469(7) Uani 1 1 d . . . . .
H31 H 0.833080 0.440800 0.297096 0.056 Uiso 1 1 calc R U . . .
C32 C 0.7840(3) 0.36580(18) 0.38926(14) 0.0390(6) Uani 1 1 d . . . . .
H32 H 0.876287 0.328232 0.395579 0.047 Uiso 1 1 calc R U . . .
C33 C 0.5170(2) 0.13462(15) 0.43763(11) 0.0242(4) Uani 1 1 d . . . . .
C34 C 0.4753(2) 0.06356(16) 0.39787(12) 0.0316(5) Uani 1 1 d . . . . .
H34 H 0.384843 0.075250 0.377308 0.038 Uiso 1 1 calc R U . . .
C35 C 0.5686(3) -0.02460(17) 0.38895(14) 0.0385(6) Uani 1 1 d . . . . .
H35 H 0.544470 -0.074798 0.361106 0.046 Uiso 1 1 calc R U . . .
C36 C 0.6981(3) -0.03889(17) 0.42123(14) 0.0380(6) Uani 1 1 d . . . . .
H36 H 0.763418 -0.099609 0.416994 0.046 Uiso 1 1 calc R U . . .
C37 C 0.7305(2) 0.03561(16) 0.45928(13) 0.0314(5) Uani 1 1 d . . . . .
H37 H 0.819576 0.025034 0.481373 0.038 Uiso 1 1 calc R U . . .
C38 C 0.1940(2) 0.35876(18) 0.49815(13) 0.0337(5) Uani 1 1 d . . . . .
H38A H 0.144847 0.306712 0.508442 0.040 Uiso 1 1 calc R U . . .
H38B H 0.161737 0.409706 0.537018 0.040 Uiso 1 1 calc R U . . .
C39 C 0.1597(2) 0.40096(17) 0.41899(13) 0.0320(5) Uani 1 1 d . . . . .
C40 C 0.1600(2) 0.3412(2) 0.35724(14) 0.0410(6) Uani 1 1 d . . . . .
H40 H 0.178459 0.273142 0.364910 0.049 Uiso 1 1 calc R U . . .
C41 C 0.1335(3) 0.3797(3) 0.28406(16) 0.0619(9) Uani 1 1 d . . . . .
H41 H 0.133741 0.338328 0.241889 0.074 Uiso 1 1 calc R U . . .
C42 C 0.1069(3) 0.4786(3) 0.2732(2) 0.0717(11) Uani 1 1 d . . . . .
H42 H 0.088743 0.505399 0.223305 0.086 Uiso 1 1 calc R U . . .
C43 C 0.1066(3) 0.5380(3) 0.3337(2) 0.0719(11) Uani 1 1 d . . . . .
H43 H 0.088260 0.606036 0.325842 0.086 Uiso 1 1 calc R U . . .
C44 C 0.1329(3) 0.4997(2) 0.40666(18) 0.0508(7) Uani 1 1 d . . . . .
H44 H 0.132428 0.541625 0.448513 0.061 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.3390/inorganics14010020 2026
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
N1 Cu1 N2 115.85(7) . . ?
N1 Cu1 N3 120.60(7) . . ?
N2 Cu1 N3 107.21(7) . . ?
N1 Cu1 Cl1 102.36(5) . . ?
N2 Cu1 Cl1 105.21(5) . . ?
N3 Cu1 Cl1 103.61(5) . . ?
Cu2A Cl1 Cu1 150.2(2) . . ?
Cu2 Cl1 Cu1 131.88(4) . . ?
Cl1 Cu2 Cl2 131.17(7) . . ?
Cl1 Cu2 Cl2 126.64(5) . 2_567 ?
Cl2 Cu2 Cl2 102.15(3) . 2_567 ?
Cl1 Cu2 Cu2 175.89(8) . 2_567 ?
Cl2 Cu2 Cu2 52.53(3) . 2_567 ?
Cl2 Cu2 Cu2 49.62(4) 2_567 2_567 ?
Cu2 Cl2 Cu2 77.85(3) . 2_567 ?
Cl1 Cu2A Cl2A 173.9(5) . . ?
O3 Si1 O2 113.98(9) . . ?
O3 Si1 O1 111.87(9) . . ?
O2 Si1 O1 111.50(9) . . ?
O3 Si1 C16 104.54(9) . . ?
O2 Si1 C16 106.97(9) . . ?
O1 Si1 C16 107.39(9) . . ?
C1 O1 Si1 137.01(14) . . ?
C6 O2 Si1 138.38(14) . . ?
C11 O3 Si1 144.99(14) . . ?
C1 N1 C5 116.83(18) . . ?
C1 N1 Cu1 124.36(14) . . ?
C5 N1 Cu1 118.82(15) . . ?
C6 N2 C10 116.94(19) . . ?
C6 N2 Cu1 121.50(14) . . ?
C10 N2 Cu1 121.50(15) . . ?
C11 N3 C15 116.86(19) . . ?
C11 N3 Cu1 122.34(14) . . ?
C15 N3 Cu1 120.46(15) . . ?
N1 C1 O1 118.54(18) . . ?
N1 C1 C2 124.3(2) . . ?
O1 C1 C2 117.1(2) . . ?
C3 C2 C1 117.5(2) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 122.7(2) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.6 . . ?
N2 C6 O2 117.25(19) . . ?
N2 C6 C7 124.4(2) . . ?
O2 C6 C7 118.3(2) . . ?
C8 C7 C6 117.7(2) . . ?
C8 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
C7 C8 C9 119.5(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 118.7(2) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 122.7(2) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N3 C11 O3 118.98(18) . . ?
N3 C11 C12 124.1(2) . . ?
O3 C11 C12 116.87(19) . . ?
C13 C12 C11 118.0(2) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 C14 119.1(2) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N3 C15 C14 123.0(2) . . ?
N3 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C17 C16 Si1 110.78(14) . . ?
C17 C16 H16A 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C22 118.1(2) . . ?
C18 C17 C16 120.3(2) . . ?
C22 C17 C16 121.6(2) . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.6(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.1(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 121.1(2) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
N4 Cu3 N5 123.00(7) . . ?
N4 Cu3 N6 108.14(7) . . ?
N5 Cu3 N6 112.37(7) . . ?
N4 Cu3 Cl3 102.89(5) . . ?
N5 Cu3 Cl3 103.70(5) . . ?
N6 Cu3 Cl3 104.62(5) . . ?
Cl4 Cu4 Cl3 177.35(3) . . ?
Cu4 Cl3 Cu3 109.00(3) . . ?
O4 Si2 O6 112.30(8) . . ?
O4 Si2 O5 112.63(8) . . ?
O6 Si2 O5 110.39(8) . . ?
O4 Si2 C38 107.56(9) . . ?
O6 Si2 C38 106.88(10) . . ?
O5 Si2 C38 106.71(10) . . ?
C23 O4 Si2 140.23(14) . . ?
C28 O5 Si2 133.87(14) . . ?
C33 O6 Si2 138.73(13) . . ?
C23 N4 C27 116.68(18) . . ?
C23 N4 Cu3 123.61(14) . . ?
C27 N4 Cu3 119.33(15) . . ?
C28 N5 C32 117.01(19) . . ?
C28 N5 Cu3 118.58(14) . . ?
C32 N5 Cu3 123.57(16) . . ?
C33 N6 C37 116.45(19) . . ?
C33 N6 Cu3 122.12(14) . . ?
C37 N6 Cu3 121.13(15) . . ?
N4 C23 O4 118.81(18) . . ?
N4 C23 C24 123.9(2) . . ?
O4 C23 C24 117.27(19) . . ?
C25 C24 C23 118.3(2) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C24 C25 C26 119.1(2) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 118.8(2) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
N4 C27 C26 123.2(2) . . ?
N4 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
N5 C28 O5 116.77(18) . . ?
N5 C28 C29 124.1(2) . . ?
O5 C28 C29 119.1(2) . . ?
C28 C29 C30 117.8(2) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 H29 121.1 . . ?
C31 C30 C29 119.3(2) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 C30 118.9(2) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
N5 C32 C31 122.8(2) . . ?
N5 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
N6 C33 O6 117.97(18) . . ?
N6 C33 C34 124.3(2) . . ?
O6 C33 C34 117.68(18) . . ?
C35 C34 C33 118.1(2) . . ?
C35 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
C34 C35 C36 118.9(2) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C37 C36 C35 119.0(2) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
N6 C37 C36 123.2(2) . . ?
N6 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
C39 C38 Si2 110.45(15) . . ?
C39 C38 H38A 109.6 . . ?
Si2 C38 H38A 109.6 . . ?
C39 C38 H38B 109.6 . . ?
Si2 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C44 C39 C40 118.8(2) . . ?
C44 C39 C38 120.5(2) . . ?
C40 C39 C38 120.7(2) . . ?
C39 C40 C41 120.7(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 119.5(3) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 120.3(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C39 C44 C43 120.5(3) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
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 N1 2.0089(17) . ?
Cu1 N2 2.0248(18) . ?
Cu1 N3 2.0265(18) . ?
Cu1 Cl1 2.4545(6) . ?
Cl1 Cu2A 2.018(4) . ?
Cl1 Cu2 2.2080(8) . ?
Cu2 Cl2 2.2739(10) . ?
Cu2 Cl2 2.3691(16) 2_567 ?
Cu2 Cu2 2.9182(13) 2_567 ?
Cu2A Cl2A 2.069(4) . ?
Si1 O3 1.6182(16) . ?
Si1 O2 1.6188(16) . ?
Si1 O1 1.6252(16) . ?
Si1 C16 1.839(2) . ?
O1 C1 1.357(3) . ?
O2 C6 1.362(3) . ?
O3 C11 1.352(3) . ?
N1 C1 1.324(3) . ?
N1 C5 1.358(3) . ?
N2 C6 1.327(3) . ?
N2 C10 1.352(3) . ?
N3 C11 1.324(3) . ?
N3 C15 1.350(3) . ?
C1 C2 1.393(3) . ?
C2 C3 1.371(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.377(3) . ?
C7 C8 1.375(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.386(3) . ?
C12 C13 1.371(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.368(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.510(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.390(3) . ?
C17 C22 1.394(3) . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
Cu3 N4 2.0166(17) . ?
Cu3 N5 2.0193(18) . ?
Cu3 N6 2.0533(18) . ?
Cu3 Cl3 2.4366(6) . ?
Cu4 Cl4 2.0786(8) . ?
Cu4 Cl3 2.1115(7) . ?
Si2 O4 1.6255(15) . ?
Si2 O6 1.6283(15) . ?
Si2 O5 1.6292(16) . ?
Si2 C38 1.832(2) . ?
O4 C23 1.356(3) . ?
O5 C28 1.357(3) . ?
O6 C33 1.355(2) . ?
N4 C23 1.326(3) . ?
N4 C27 1.357(3) . ?
N5 C28 1.328(3) . ?
N5 C32 1.355(3) . ?
N6 C33 1.327(3) . ?
N6 C37 1.355(3) . ?
C23 C24 1.386(3) . ?
C24 C25 1.373(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.368(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.379(3) . ?
C29 C30 1.384(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.383(3) . ?
C34 C35 1.377(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.366(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.514(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.381(3) . ?
C39 C40 1.383(3) . ?
C40 C41 1.390(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.379(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.364(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
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
O3 Si1 O1 C1 -101.4(2) . . . . ?
O2 Si1 O1 C1 27.5(3) . . . . ?
C16 Si1 O1 C1 144.4(2) . . . . ?
O3 Si1 O2 C6 17.9(2) . . . . ?
O1 Si1 O2 C6 -109.9(2) . . . . ?
C16 Si1 O2 C6 132.9(2) . . . . ?
O2 Si1 O3 C11 -79.9(3) . . . . ?
O1 Si1 O3 C11 47.8(3) . . . . ?
C16 Si1 O3 C11 163.7(3) . . . . ?
C5 N1 C1 O1 177.12(19) . . . . ?
Cu1 N1 C1 O1 -3.0(3) . . . . ?
C5 N1 C1 C2 -0.1(3) . . . . ?
Cu1 N1 C1 C2 179.86(17) . . . . ?
Si1 O1 C1 N1 38.7(3) . . . . ?
Si1 O1 C1 C2 -144.0(2) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
O1 C1 C2 C3 -176.7(2) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C1 N1 C5 C4 -0.2(3) . . . . ?
Cu1 N1 C5 C4 179.88(18) . . . . ?
C3 C4 C5 N1 0.0(4) . . . . ?
C10 N2 C6 O2 177.82(18) . . . . ?
Cu1 N2 C6 O2 -4.9(3) . . . . ?
C10 N2 C6 C7 -0.1(3) . . . . ?
Cu1 N2 C6 C7 177.24(17) . . . . ?
Si1 O2 C6 N2 49.0(3) . . . . ?
Si1 O2 C6 C7 -133.0(2) . . . . ?
N2 C6 C7 C8 -0.1(3) . . . . ?
O2 C6 C7 C8 -178.0(2) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C6 N2 C10 C9 -0.2(3) . . . . ?
Cu1 N2 C10 C9 -177.54(17) . . . . ?
C8 C9 C10 N2 0.7(4) . . . . ?
C15 N3 C11 O3 176.69(19) . . . . ?
Cu1 N3 C11 O3 3.3(3) . . . . ?
C15 N3 C11 C12 -0.8(3) . . . . ?
Cu1 N3 C11 C12 -174.15(17) . . . . ?
Si1 O3 C11 N3 17.1(4) . . . . ?
Si1 O3 C11 C12 -165.3(2) . . . . ?
N3 C11 C12 C13 1.7(4) . . . . ?
O3 C11 C12 C13 -175.9(2) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C11 N3 C15 C14 -0.5(3) . . . . ?
Cu1 N3 C15 C14 173.03(19) . . . . ?
C13 C14 C15 N3 0.8(4) . . . . ?
O3 Si1 C16 C17 58.08(17) . . . . ?
O2 Si1 C16 C17 -63.13(17) . . . . ?
O1 Si1 C16 C17 177.06(15) . . . . ?
Si1 C16 C17 C18 90.2(2) . . . . ?
Si1 C16 C17 C22 -87.2(2) . . . . ?
C22 C17 C18 C19 -0.3(3) . . . . ?
C16 C17 C18 C19 -177.8(2) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C18 C19 C20 C21 0.9(4) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C17 -0.6(3) . . . . ?
C18 C17 C22 C21 0.9(3) . . . . ?
C16 C17 C22 C21 178.3(2) . . . . ?
O6 Si2 O4 C23 93.7(2) . . . . ?
O5 Si2 O4 C23 -31.7(3) . . . . ?
C38 Si2 O4 C23 -149.0(2) . . . . ?
O4 Si2 O5 C28 117.66(19) . . . . ?
O6 Si2 O5 C28 -8.8(2) . . . . ?
C38 Si2 O5 C28 -124.5(2) . . . . ?
O4 Si2 O6 C33 -26.9(2) . . . . ?
O5 Si2 O6 C33 99.7(2) . . . . ?
C38 Si2 O6 C33 -144.7(2) . . . . ?
C27 N4 C23 O4 -178.7(2) . . . . ?
Cu3 N4 C23 O4 -5.9(3) . . . . ?
C27 N4 C23 C24 -0.1(3) . . . . ?
Cu3 N4 C23 C24 172.77(16) . . . . ?
Si2 O4 C23 N4 -25.8(3) . . . . ?
Si2 O4 C23 C24 155.51(19) . . . . ?
N4 C23 C24 C25 1.1(3) . . . . ?
O4 C23 C24 C25 179.8(2) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C23 N4 C27 C26 -1.3(4) . . . . ?
Cu3 N4 C27 C26 -174.5(2) . . . . ?
C25 C26 C27 N4 1.7(4) . . . . ?
C32 N5 C28 O5 -175.40(19) . . . . ?
Cu3 N5 C28 O5 14.7(2) . . . . ?
C32 N5 C28 C29 2.6(3) . . . . ?
Cu3 N5 C28 C29 -167.32(17) . . . . ?
Si2 O5 C28 N5 -65.7(3) . . . . ?
Si2 O5 C28 C29 116.2(2) . . . . ?
N5 C28 C29 C30 -1.2(3) . . . . ?
O5 C28 C29 C30 176.7(2) . . . . ?
C28 C29 C30 C31 -1.1(4) . . . . ?
C29 C30 C31 C32 1.8(4) . . . . ?
C28 N5 C32 C31 -1.7(4) . . . . ?
Cu3 N5 C32 C31 167.6(2) . . . . ?
C30 C31 C32 N5 -0.4(4) . . . . ?
C37 N6 C33 O6 -179.59(17) . . . . ?
Cu3 N6 C33 O6 -5.9(2) . . . . ?
C37 N6 C33 C34 -2.6(3) . . . . ?
Cu3 N6 C33 C34 171.13(16) . . . . ?
Si2 O6 C33 N6 -36.7(3) . . . . ?
Si2 O6 C33 C34 146.11(19) . . . . ?
N6 C33 C34 C35 0.9(3) . . . . ?
O6 C33 C34 C35 177.89(19) . . . . ?
C33 C34 C35 C36 1.3(3) . . . . ?
C34 C35 C36 C37 -1.6(4) . . . . ?
C33 N6 C37 C36 2.2(3) . . . . ?
Cu3 N6 C37 C36 -171.56(17) . . . . ?
C35 C36 C37 N6 -0.2(4) . . . . ?
O4 Si2 C38 C39 176.51(16) . . . . ?
O6 Si2 C38 C39 -62.69(18) . . . . ?
O5 Si2 C38 C39 55.43(18) . . . . ?
Si2 C38 C39 C44 -101.1(2) . . . . ?
Si2 C38 C39 C40 76.3(2) . . . . ?
C44 C39 C40 C41 -0.1(4) . . . . ?
C38 C39 C40 C41 -177.6(2) . . . . ?
C39 C40 C41 C42 0.1(4) . . . . ?
C40 C41 C42 C43 0.0(5) . . . . ?
C41 C42 C43 C44 0.0(5) . . . . ?
C40 C39 C44 C43 0.1(4) . . . . ?
C38 C39 C44 C43 177.6(2) . . . . ?
C42 C43 C44 C39 0.0(4) . . . . ?
