#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/10/7211000.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_7211000
loop_
_publ_author_name
'Dubey, Mrigendra'
'Ray, Manabendra'
_publ_section_title
;
 Retention of Cs--Cl bond induces coordination polymer formation over
 trinuclear chiral assembly of copper(ii) complexes of l-leucine derived
 ligand
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9648
_journal_paper_doi               10.1039/c3ce41070f
_journal_volume                  15
_journal_year                    2013
_chemical_absolute_configuration syn
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C26 H34 Cl Cs Cu N2 O7'
_chemical_formula_sum            'C26 H34 Cl Cs Cu N2 O7'
_chemical_formula_weight         718.46
_chemical_name_common            complex2
_chemical_name_systematic        Complex2
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.553(6)
_cell_angle_beta                 99.826(7)
_cell_angle_gamma                109.432(6)
_cell_formula_units_Z            1
_cell_length_a                   5.8930(7)
_cell_length_b                   8.8346(11)
_cell_length_c                   15.801(2)
_cell_measurement_reflns_used    4701
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      1.43
_cell_volume                     742.11(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6252
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.52
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.079
_exptl_absorpt_correction_T_max  0.7060
_exptl_absorpt_correction_T_min  0.5299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             361
_exptl_crystal_recrystallization_method methanol
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.21(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3623
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0895P)²+2.3182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                3295
_reflns_number_total             3623
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce41070f.txt
_cod_data_source_block           Complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        742.11(16)
_cod_original_sg_symbol_Hall     'P 1 '
_cod_database_code               7211000
loop_
_symmetry_equiv_pos_as_xyz
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cs1 Cs 0.18946(7) 0.86398(5) 0.31711(4) 0.0474(3) Uani 1 1 d .
Cu1 Cu 0.4533(3) 0.44147(16) 0.30305(10) 0.0410(5) Uani 1 1 d .
Cl1 Cl -0.0161(6) 0.4432(4) 0.3030(2) 0.0436(7) Uani 1 1 d .
O2 O 0.3205(17) 0.2043(10) 0.2558(5) 0.042(2) Uani 1 1 d .
O3 O 0.177(3) 0.0100(12) 0.1276(8) 0.086(4) Uani 1 1 d .
O5 O 0.610(2) 0.6807(11) 0.3500(5) 0.036(2) Uani 1 1 d .
O6 O 0.783(3) 0.8727(12) 0.4724(7) 0.085(4) Uani 1 1 d .
O1 O 0.840(3) 0.7324(18) 0.1223(8) 0.088(4) Uani 1 1 d .
O4 O 0.677(3) 0.1380(15) 0.4688(7) 0.077(3) Uani 1 1 d .
O7 O 0.749(3) 1.0211(13) 0.2779(9) 0.071(4) Uani 1 1 d .
N2 N 0.538(2) 0.4262(12) 0.4264(6) 0.042(3) Uani 1 1 d .
H1 H 0.6600 0.3845 0.4274 0.050 Uiso 1 1 calc R
N1 N 0.453(2) 0.4535(12) 0.1774(6) 0.039(3) Uani 1 1 d .
H101 H 0.6167 0.4919 0.1771 0.047 Uiso 1 1 calc R
C22 C 0.683(3) 0.7244(15) 0.4328(9) 0.045(3) Uani 1 1 d .
C21 C 0.665(4) 0.5918(16) 0.4862(9) 0.059(5) Uani 1 1 d .
H100 H 0.5684 0.6056 0.5296 0.071 Uiso 1 1 calc R
C8 C 0.350(4) 0.2820(16) 0.1180(9) 0.061(4) Uani 1 1 d .
H3 H 0.2034 0.2716 0.0739 0.073 Uiso 1 1 calc R
C9 C 0.272(3) 0.1559(17) 0.1704(11) 0.053(4) Uani 1 1 d .
C7 C 0.359(4) 0.5740(19) 0.1435(10) 0.067(5) Uani 1 1 d .
H5A H 0.4337 0.6794 0.1867 0.080 Uiso 1 1 calc R
H5B H 0.1811 0.5357 0.1375 0.080 Uiso 1 1 calc R
C6 C 0.411(3) 0.6003(16) 0.0554(8) 0.047(4) Uani 1 1 d .
C1 C 0.643(3) 0.6775(19) 0.0471(10) 0.049(4) Uani 1 1 d .
C19 C 0.474(3) 0.2739(18) 0.5474(9) 0.054(4) Uani 1 1 d .
C18 C 0.407(5) 0.327(3) 0.6241(14) 0.094(7) Uani 1 1 d .
H21 H 0.2949 0.3805 0.6234 0.113 Uiso 1 1 calc R
C14 C 0.616(3) 0.1903(19) 0.5463(10) 0.059(4) Uani 1 1 d .
C17 C 0.518(6) 0.296(3) 0.7048(12) 0.122(8) Uani 1 1 d U
H23 H 0.4828 0.3315 0.7580 0.147 Uiso 1 1 calc R
C16 C 0.668(5) 0.217(3) 0.7017(11) 0.103(7) Uani 1 1 d U
H24 H 0.7254 0.1921 0.7543 0.124 Uiso 1 1 calc R
C15 C 0.753(4) 0.164(2) 0.6304(11) 0.073(5) Uani 1 1 d .
H25 H 0.8752 0.1194 0.6333 0.088 Uiso 1 1 calc R
C4 C 0.257(4) 0.581(3) -0.0948(13) 0.098(6) Uani 1 1 d U
H27 H 0.1258 0.5526 -0.1440 0.118 Uiso 1 1 calc R
C23 C 0.941(4) 0.618(2) 0.5380(9) 0.061(5) Uani 1 1 d .
H10A H 0.9351 0.5160 0.5539 0.073 Uiso 1 1 calc R
H16 H 1.0464 0.6369 0.4969 0.073 Uiso 1 1 calc R
C20 C 0.355(3) 0.3103(19) 0.4586(9) 0.049(4) Uani 1 1 d .
H10B H 0.2737 0.2074 0.4135 0.059 Uiso 1 1 calc R
H10C H 0.2292 0.3546 0.4692 0.059 Uiso 1 1 calc R
C5 C 0.195(4) 0.553(2) -0.0152(12) 0.075(5) Uani 1 1 d U
H105 H 0.0332 0.5099 -0.0092 0.090 Uiso 1 1 calc R
C3 C 0.481(5) 0.643(3) -0.1068(13) 0.095(6) Uani 1 1 d U
H106 H 0.5017 0.6492 -0.1634 0.114 Uiso 1 1 calc R
C2 C 0.689(4) 0.700(3) -0.0363(13) 0.081(5) Uani 1 1 d .
H107 H 0.8483 0.7504 -0.0432 0.097 Uiso 1 1 calc R
C10 C 0.557(4) 0.256(2) 0.0665(11) 0.073(5) Uani 1 1 d .
H12A H 0.6326 0.3559 0.0473 0.087 Uiso 1 1 calc R
H15 H 0.6862 0.2433 0.1084 0.087 Uiso 1 1 calc R
C24 C 1.067(6) 0.759(3) 0.6218(15) 0.123(10) Uani 1 1 d U
H109 H 1.0787 0.8604 0.6025 0.147 Uiso 1 1 calc R
C11 C 0.467(4) 0.116(3) -0.0101(12) 0.078(5) Uani 1 1 d .
H111 H 0.3932 0.0156 0.0100 0.093 Uiso 1 1 calc R
C12 C 0.677(4) 0.097(3) -0.0515(13) 0.094(7) Uani 1 1 d .
H12B H 0.6093 0.0042 -0.1017 0.141 Uiso 1 1 calc R
H12C H 0.7965 0.0804 -0.0086 0.141 Uiso 1 1 calc R
H12D H 0.7554 0.1958 -0.0702 0.141 Uiso 1 1 calc R
C13 C 0.260(6) 0.129(6) -0.0815(18) 0.21(2) Uani 1 1 d .
H13A H 0.2035 0.0358 -0.1311 0.315 Uiso 1 1 calc R
H13B H 0.3254 0.2292 -0.1009 0.315 Uiso 1 1 calc R
H13C H 0.1231 0.1317 -0.0565 0.315 Uiso 1 1 calc R
C26 C 0.937(6) 0.758(6) 0.689(2) 0.21(2) Uani 1 1 d U
H26A H 0.7708 0.7470 0.6639 0.312 Uiso 1 1 calc R
H26B H 1.0192 0.8594 0.7334 0.312 Uiso 1 1 calc R
H26C H 0.9341 0.6664 0.7146 0.312 Uiso 1 1 calc R
C25 C 1.332(5) 0.775(3) 0.6560(19) 0.142(14) Uani 1 1 d .
H25A H 1.4146 0.7798 0.6086 0.213 Uiso 1 1 calc R
H25B H 1.3331 0.6813 0.6791 0.213 Uiso 1 1 calc R
H25C H 1.4170 0.8744 0.7021 0.213 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'
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
O1 Cs1 O2 80.6(3) 1_455 1_565
O1 Cs1 O4 151.9(3) 1_455 1_565
O2 Cs1 O4 73.4(3) 1_565 1_565
O1 Cs1 O7 101.7(4) 1_455 .
O2 Cs1 O7 63.1(3) 1_565 .
O4 Cs1 O7 57.0(3) 1_565 .
O1 Cs1 O7 64.4(4) 1_455 1_455
O2 Cs1 O7 61.0(3) 1_565 1_455
O4 Cs1 O7 109.8(3) 1_565 1_455
O7 Cs1 O7 123.9(4) . 1_455
O1 Cs1 O5 112.9(3) 1_455 .
O2 Cs1 O5 121.6(2) 1_565 .
O4 Cs1 O5 73.7(2) 1_565 .
O7 Cs1 O5 58.5(3) . .
O7 Cs1 O5 176.4(3) 1_455 .
O1 Cs1 O5 76.5(3) 1_455 1_455
O2 Cs1 O5 119.1(2) 1_565 1_455
O4 Cs1 O5 125.6(3) 1_565 1_455
O7 Cs1 O5 176.7(3) . 1_455
O7 Cs1 O5 58.1(2) 1_455 1_455
O5 Cs1 O5 119.3(3) . 1_455
O1 Cs1 O3 45.3(3) 1_455 1_565
O2 Cs1 O3 39.3(2) 1_565 1_565
O4 Cs1 O3 106.5(3) 1_565 1_565
O7 Cs1 O3 66.8(4) . 1_565
O7 Cs1 O3 67.2(3) 1_455 1_565
O5 Cs1 O3 113.0(3) . 1_565
O5 Cs1 O3 113.0(3) 1_455 1_565
O1 Cs1 Cl1 80.4(3) 1_455 .
O2 Cs1 Cl1 159.63(15) 1_565 .
O4 Cs1 Cl1 123.5(2) 1_565 .
O7 Cs1 Cl1 114.1(2) . .
O7 Cs1 Cl1 116.1(2) 1_455 .
O5 Cs1 Cl1 60.59(19) . .
O5 Cs1 Cl1 62.89(16) 1_455 .
O3 Cs1 Cl1 120.34(16) 1_565 .
O1 Cs1 O6 107.1(3) 1_455 1_455
O2 Cs1 O6 107.3(2) 1_565 1_455
O4 Cs1 O6 90.9(3) 1_565 1_455
O7 Cs1 O6 147.7(3) . 1_455
O7 Cs1 O6 59.8(3) 1_455 1_455
O5 Cs1 O6 120.0(2) . 1_455
O5 Cs1 O6 35.2(2) 1_455 1_455
O3 Cs1 O6 127.0(3) 1_565 1_455
Cl1 Cs1 O6 85.24(17) . 1_455
O1 Cs1 C9 62.8(4) 1_455 1_565
O2 Cs1 C9 19.9(3) 1_565 1_565
O4 Cs1 C9 89.7(3) 1_565 1_565
O7 Cs1 C9 62.5(3) . 1_565
O7 Cs1 C9 63.3(3) 1_455 1_565
O5 Cs1 C9 118.1(3) . 1_565
O5 Cs1 C9 118.6(3) 1_455 1_565
O3 Cs1 C9 19.5(3) 1_565 1_565
Cl1 Cs1 C9 139.8(2) . 1_565
O6 Cs1 C9 119.4(3) 1_455 1_565
O1 Cs1 C22 96.1(3) 1_455 1_455
O2 Cs1 C22 121.9(2) 1_565 1_455
O4 Cs1 C22 106.5(3) 1_565 1_455
O7 Cs1 C22 162.2(3) . 1_455
O7 Cs1 C22 65.5(3) 1_455 1_455
O5 Cs1 C22 113.0(3) . 1_455
O5 Cs1 C22 19.6(2) 1_455 1_455
O3 Cs1 C22 129.0(3) 1_565 1_455
Cl1 Cs1 C22 67.48(19) . 1_455
O6 Cs1 C22 19.2(2) 1_455 1_455
C9 Cs1 C22 128.8(3) 1_565 1_455
O2 Cu1 O5 175.9(4) . .
O2 Cu1 N2 94.0(4) . .
O5 Cu1 N2 85.9(4) . .
O2 Cu1 N1 84.9(4) . .
O5 Cu1 N1 94.2(4) . .
N2 Cu1 N1 165.2(5) . .
C9 O2 Cu1 115.4(8) . .
C9 O2 Cs1 103.0(7) . 1_545
Cu1 O2 Cs1 141.5(4) . 1_545
C9 O3 Cs1 92.4(10) . 1_545
C22 O5 Cu1 114.0(8) . .
C22 O5 Cs1 100.1(8) . .
Cu1 O5 Cs1 110.9(4) . .
C22 O5 Cs1 94.1(9) . 1_655
Cu1 O5 Cs1 115.9(4) . 1_655
Cs1 O5 Cs1 119.3(3) . 1_655
C22 O6 Cs1 81.1(10) . 1_655
C1 O1 Cs1 166.2(11) . 1_655
C14 O4 Cs1 112.3(10) . 1_545
Cs1 O7 Cs1 123.9(4) . 1_655
C20 N2 C21 115.0(11) . .
C20 N2 Cu1 118.8(9) . .
C21 N2 Cu1 110.8(8) . .
C20 N2 H1 103.3 . .
C21 N2 H1 103.3 . .
Cu1 N2 H1 103.3 . .
C7 N1 C8 115.1(11) . .
C7 N1 Cu1 117.4(9) . .
C8 N1 Cu1 110.0(8) . .
C7 N1 H101 104.2 . .
C8 N1 H101 104.2 . .
Cu1 N1 H101 104.2 . .
O6 C22 O5 121.5(12) . .
O6 C22 C21 119.0(12) . .
O5 C22 C21 119.3(11) . .
O6 C22 Cs1 79.7(10) . 1_655
O5 C22 Cs1 66.3(8) . 1_655
C21 C22 Cs1 122.4(10) . 1_655
O6 C22 Cs1 83.5(8) . .
O5 C22 Cs1 61.0(7) . .
C21 C22 Cs1 131.6(11) . .
Cs1 C22 Cs1 102.5(3) 1_655 .
N2 C21 C22 109.7(11) . .
N2 C21 C23 111.9(12) . .
C22 C21 C23 108.6(14) . .
N2 C21 H100 108.9 . .
C22 C21 H100 108.9 . .
C23 C21 H100 108.9 . .
C9 C8 N1 110.4(11) . .
C9 C8 C10 112.1(13) . .
N1 C8 C10 109.1(13) . .
C9 C8 H3 108.4 . .
N1 C8 H3 108.4 . .
C10 C8 H3 108.4 . .
O3 C9 O2 125.1(14) . .
O3 C9 C8 115.9(14) . .
O2 C9 C8 118.9(12) . .
O3 C9 Cs1 68.2(9) . 1_545
O2 C9 Cs1 57.2(7) . 1_545
C8 C9 Cs1 170.6(11) . 1_545
N1 C7 C6 114.1(13) . .
N1 C7 H5A 108.7 . .
C6 C7 H5A 108.7 . .
N1 C7 H5B 108.7 . .
C6 C7 H5B 108.7 . .
H5A C7 H5B 107.6 . .
C1 C6 C5 122.9(14) . .
C1 C6 C7 121.9(14) . .
C5 C6 C7 114.9(16) . .
C6 C1 O1 118.6(14) . .
C6 C1 C2 121.3(15) . .
O1 C1 C2 120.1(16) . .
C14 C19 C18 121.9(16) . .
C14 C19 C20 120.5(13) . .
C18 C19 C20 117.5(15) . .
C19 C18 C17 117(2) . .
C19 C18 H21 121.3 . .
C17 C18 H21 121.3 . .
C19 C14 O4 120.5(14) . .
C19 C14 C15 122.7(14) . .
O4 C14 C15 116.3(14) . .
C16 C17 C18 118.8(18) . .
C16 C17 H23 120.6 . .
C18 C17 H23 120.6 . .
C17 C16 C15 128.4(19) . .
C17 C16 H24 115.8 . .
C15 C16 H24 115.8 . .
C16 C15 C14 110.0(17) . .
C16 C15 H25 125.0 . .
C14 C15 H25 125.0 . .
C3 C4 C5 126.6(19) . .
C3 C4 H27 116.7 . .
C5 C4 H27 116.7 . .
C24 C23 C21 118.1(17) . .
C24 C23 H10A 107.8 . .
C21 C23 H10A 107.8 . .
C24 C23 H16 107.8 . .
C21 C23 H16 107.8 . .
H10A C23 H16 107.1 . .
N2 C20 C19 112.2(12) . .
N2 C20 Cs1 108.9(8) . 1_545
C19 C20 Cs1 94.0(8) . 1_545
N2 C20 H10B 109.2 . .
C19 C20 H10B 109.2 . .
Cs1 C20 H10B 17.5 1_545 .
N2 C20 H10C 109.2 . .
C19 C20 H10C 109.2 . .
Cs1 C20 H10C 122.6 1_545 .
H10B C20 H10C 107.9 . .
C4 C5 C6 111.8(18) . .
C4 C5 H105 124.1 . .
C6 C5 H105 124.1 . .
C4 C3 C2 121(2) . .
C4 C3 H106 119.5 . .
C2 C3 H106 119.5 . .
C3 C2 C1 116.0(19) . .
C3 C2 H107 122.0 . .
C1 C2 H107 122.0 . .
C11 C10 C8 116.1(15) . .
C11 C10 H12A 108.3 . .
C8 C10 H12A 108.3 . .
C11 C10 H15 108.3 . .
C8 C10 H15 108.3 . .
H12A C10 H15 107.4 . .
C26 C24 C25 113(3) . .
C26 C24 C23 117(2) . .
C25 C24 C23 110(2) . .
C26 C24 H109 105.4 . .
C25 C24 H109 105.4 . .
C23 C24 H109 105.4 . .
C10 C11 C12 112.2(17) . .
C10 C11 C13 111(2) . .
C12 C11 C13 110.0(19) . .
C10 C11 H111 107.8 . .
C12 C11 H111 107.8 . .
C13 C11 H111 107.8 . .
C11 C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C12 H12D 109.5 . .
H12B C12 H12D 109.5 . .
H12C C12 H12D 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O1 3.181(12) 1_455
Cs1 O2 3.202(8) 1_565
Cs1 O4 3.310(14) 1_565
Cs1 O7 3.335(14) .
Cs1 O7 3.344(15) 1_455
Cs1 O5 3.400(10) .
Cs1 O5 3.427(11) 1_455
Cs1 O3 3.450(14) 1_565
Cs1 Cl1 3.460(3) .
Cs1 O6 3.718(16) 1_455
Cs1 C9 3.714(16) 1_565
Cs1 C22 3.733(16) 1_455
Cu1 O2 1.937(8) .
Cu1 O5 1.953(10) .
Cu1 N2 1.966(10) .
Cu1 N1 2.006(9) .
O2 C9 1.296(18) .
O2 Cs1 3.202(8) 1_545
O3 C9 1.238(17) .
O3 Cs1 3.450(14) 1_545
O5 C22 1.254(16) .
O5 Cs1 3.427(11) 1_655
O6 C22 1.243(16) .
O6 Cs1 3.718(16) 1_655
O1 C1 1.401(18) .
O1 Cs1 3.181(12) 1_655
O4 C14 1.384(19) .
O4 Cs1 3.310(14) 1_545
O7 Cs1 3.344(15) 1_655
N2 C20 1.449(19) .
N2 C21 1.471(16) .
N2 H1 0.9100 .
N1 C7 1.486(19) .
N1 C8 1.505(15) .
N1 H101 0.9100 .
C22 C21 1.541(19) .
C22 Cs1 3.733(16) 1_655
C21 C23 1.61(3) .
C21 H100 0.9800 .
C8 C9 1.49(2) .
C8 C10 1.63(3) .
C8 H3 0.9800 .
C9 Cs1 3.714(16) 1_545
C7 C6 1.51(2) .
C7 H5A 0.9700 .
C7 H5B 0.9700 .
C6 C1 1.35(2) .
C6 C5 1.43(2) .
C1 C2 1.42(2) .
C19 C14 1.29(2) .
C19 C18 1.40(3) .
C19 C20 1.59(2) .
C18 C17 1.44(3) .
C18 H21 0.9300 .
C14 C15 1.53(2) .
C17 C16 1.30(3) .
C17 H23 0.9300 .
C16 C15 1.38(3) .
C16 H24 0.9300 .
C15 H25 0.9300 .
C4 C3 1.31(3) .
C4 C5 1.41(3) .
C4 H27 0.9300 .
C23 C24 1.53(2) .
C23 H10A 0.9700 .
C23 H16 0.9700 .
C20 Cs1 3.907(15) 1_545
C20 H10B 0.9700 .
C20 H10C 0.9700 .
C5 H105 0.9300 .
C3 C2 1.39(3) .
C3 H106 0.9300 .
C2 H107 0.9300 .
C10 C11 1.46(2) .
C10 H12A 0.9700 .
C10 H15 0.9700 .
C24 C26 1.40(4) .
C24 C25 1.51(4) .
C24 H109 0.9800 .
C11 C12 1.54(3) .
C11 C13 1.56(3) .
C11 H111 0.9800 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C12 H12D 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
