#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:49:58 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250290 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703614.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_7703614
loop_
_publ_author_name
'Jain, Surbhi'
'Bhar, Kishalay'
'Kumar, Sandeep'
'Bandyopadhyaya, Shreetama'
'Tapryal, Suman'
'Mandal, Chandi C.'
'Sharma, Anuj K.'
_publ_section_title
;
 Homo- and heteroleptic trimethoxy terpyridine-Cu(ii) complexes:
 synthesis, characterization, DNA/BSA binding, DNA cleavage and
 cytotoxicity studies.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4100
_journal_page_last               4113
_journal_paper_doi               10.1039/d0dt00209g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C50 H45 Cl2 Cu N7 O14'
_chemical_formula_weight         1102.36
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-13 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                91.460(3)
_cell_angle_beta                 100.086(3)
_cell_angle_gamma                107.065(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6483(4)
_cell_length_b                   12.9618(6)
_cell_length_c                   20.9170(9)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.44
_cell_volume                     2453.82(19)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34880
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.279
_exptl_absorpt_coefficient_mu    0.627
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1094
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         8613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0768
_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)+(0.0597P)²+8.4928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7509
_reflns_number_total             8613
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00209g2.cif
_cod_data_source_block           ASKBSJ228_0m_a
_cod_depositor_comments
'Adding full bibliography for 7703612--7703614.cif.'
_cod_database_code               7703614
_shelx_shelxl_version_number     2014/7
_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.
;
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
Cu01 Cu 0.39886(7) 0.63901(5) 0.72724(3) 0.0411(2) Uani 1 1 d . . . . .
Cl2 Cl 0.8770(2) 0.84396(14) 0.09741(9) 0.0784(5) Uani 1 1 d . . . . .
Cl1 Cl 0.9267(2) 0.7241(2) 0.52888(10) 0.0910(6) Uani 1 1 d . . . . .
O11 O 0.6231(5) 0.8521(4) 0.32510(19) 0.0614(11) Uani 1 1 d . . . . .
O8 O 0.3867(5) 0.6599(3) 1.16847(16) 0.0571(10) Uani 1 1 d . . . . .
N5 N 0.3850(4) 0.5801(3) 0.81402(18) 0.0357(9) Uani 1 1 d . . . . .
N2 N 0.4076(4) 0.7026(3) 0.64414(18) 0.0352(9) Uani 1 1 d . . . . .
O10 O -0.0150(5) 0.3622(4) 1.07862(19) 0.0657(12) Uani 1 1 d . . . . .
O13 O 0.2442(5) 0.9935(4) 0.3513(2) 0.0638(11) Uani 1 1 d . . . . .
N1 N 0.3020(5) 0.7633(3) 0.73838(19) 0.0418(10) Uani 1 1 d . . . . .
O9 O 0.1427(5) 0.5114(4) 1.18036(19) 0.0652(12) Uani 1 1 d . . . . .
O12 O 0.4365(5) 0.9611(4) 0.2811(2) 0.0716(13) Uani 1 1 d . . . . .
N6 N 0.6063(5) 0.7392(4) 0.7914(2) 0.0452(10) Uani 1 1 d . . . . .
N4 N 0.1882(5) 0.5017(4) 0.70601(19) 0.0468(11) Uani 1 1 d . . . . .
N3 N 0.5041(5) 0.5446(3) 0.6816(2) 0.0458(10) Uani 1 1 d . . . . .
C00G C 0.4323(5) 0.8430(4) 0.4636(2) 0.0363(10) Uani 1 1 d . . . . .
C00H C 0.4863(6) 0.7123(4) 0.5433(2) 0.0382(11) Uani 1 1 d . . . . .
H00H H 0.5338 0.6870 0.5142 0.046 Uiso 1 1 calc R U . . .
C00I C 0.3514(5) 0.7848(4) 0.6312(2) 0.0359(10) Uani 1 1 d . . . . .
C00J C 0.4748(5) 0.6666(4) 0.6013(2) 0.0351(10) Uani 1 1 d . . . . .
C00K C 0.2877(5) 0.8176(4) 0.6849(2) 0.0389(11) Uani 1 1 d . . . . .
C00L C 0.3260(6) 0.5370(4) 0.9378(2) 0.0377(11) Uani 1 1 d . . . . .
C00M C 0.4826(5) 0.6321(4) 0.8669(2) 0.0363(10) Uani 1 1 d . . . . .
C00N C 0.4274(5) 0.7961(4) 0.5277(2) 0.0363(10) Uani 1 1 d . . . . .
C00O C 0.5349(6) 0.8295(4) 0.4269(2) 0.0396(11) Uani 1 1 d . . . . .
H00O H 0.6047 0.7959 0.4438 0.048 Uiso 1 1 calc R U . . .
C00P C 0.2615(5) 0.5037(4) 0.8208(2) 0.0361(10) Uani 1 1 d . . . . .
C00Q C 0.4567(5) 0.6111(4) 0.9291(2) 0.0388(11) Uani 1 1 d . . . . .
H00Q H 0.5272 0.6469 0.9652 0.047 Uiso 1 1 calc R U . . .
C00R C 0.2847(6) 0.5231(4) 1.0032(2) 0.0392(11) Uani 1 1 d . . . . .
C00S C 0.1626(5) 0.4493(4) 0.7595(2) 0.0387(11) Uani 1 1 d . . . . .
C00T C 0.5315(6) 0.5764(4) 0.6230(2) 0.0384(11) Uani 1 1 d . . . . .
C00U C 0.3599(6) 0.8324(4) 0.5737(2) 0.0389(11) Uani 1 1 d . . . . .
H00U H 0.3204 0.8891 0.5653 0.047 Uiso 1 1 calc R U . . .
C00V C 0.6134(5) 0.7177(4) 0.8536(2) 0.0392(11) Uani 1 1 d . . . . .
O3 O 0.7559(7) 0.7564(4) 0.0687(3) 0.0948(18) Uani 1 1 d . . . . .
C00X C 0.3643(6) 0.5962(4) 1.0561(2) 0.0428(12) Uani 1 1 d . . . . .
H00X H 0.4498 0.6498 1.0518 0.051 Uiso 1 1 calc R U . . .
C00Y C 0.3169(6) 0.5898(4) 1.1152(2) 0.0447(12) Uani 1 1 d . . . . .
C00Z C 0.5321(6) 0.8663(4) 0.3656(2) 0.0446(12) Uani 1 1 d . . . . .
C010 C 0.1596(6) 0.4425(4) 1.0104(2) 0.0458(12) Uani 1 1 d . . . . .
H010 H 0.1070 0.3923 0.9755 0.055 Uiso 1 1 calc R U . . .
C011 C 0.3343(6) 0.9371(4) 0.3788(3) 0.0456(12) Uani 1 1 d . . . . .
C012 C 0.2293(6) 0.4820(4) 0.8818(2) 0.0400(11) Uani 1 1 d . . . . .
H012 H 0.1419 0.4299 0.8855 0.048 Uiso 1 1 calc R U . . .
C013 C 0.3328(6) 0.8970(4) 0.4393(2) 0.0444(12) Uani 1 1 d . . . . .
H013 H 0.2649 0.9063 0.4637 0.053 Uiso 1 1 calc R U . . .
C014 C 0.1912(6) 0.5098(5) 1.1221(2) 0.0483(13) Uani 1 1 d . . . . .
C015 C 0.4326(6) 0.9202(4) 0.3406(2) 0.0460(12) Uani 1 1 d . . . . .
C016 C 0.6071(6) 0.5283(4) 0.5882(3) 0.0476(12) Uani 1 1 d . . . . .
H016 H 0.6254 0.5510 0.5479 0.057 Uiso 1 1 calc R U . . .
C017 C 0.0536(7) 0.3530(5) 0.7557(3) 0.0562(15) Uani 1 1 d . . . . .
H017 H 0.0363 0.3181 0.7932 0.067 Uiso 1 1 calc R U . . .
C018 C 0.2592(7) 0.7942(5) 0.7910(3) 0.0545(14) Uani 1 1 d . . . . .
H018 H 0.2700 0.7571 0.8281 0.065 Uiso 1 1 calc R U . . .
C019 C 0.1120(6) 0.4361(5) 1.0692(3) 0.0493(13) Uani 1 1 d . . . . .
C01A C 0.2248(7) 0.8995(5) 0.6827(3) 0.0512(13) Uani 1 1 d . . . . .
H01A H 0.2112 0.9337 0.6446 0.061 Uiso 1 1 calc R U . . .
C01B C 0.7322(6) 0.7735(5) 0.9013(3) 0.0565(15) Uani 1 1 d . . . . .
H01B H 0.7374 0.7558 0.9443 0.068 Uiso 1 1 calc R U . . .
C01C C 0.7165(7) 0.8201(5) 0.7763(3) 0.0575(15) Uani 1 1 d . . . . .
H01C H 0.7117 0.8362 0.7331 0.069 Uiso 1 1 calc R U . . .
C01D C 0.1055(7) 0.4575(6) 0.6484(3) 0.0622(16) Uani 1 1 d . . . . .
H01D H 0.1229 0.4939 0.6115 0.075 Uiso 1 1 calc R U . . .
C01E C 0.5507(7) 0.4646(5) 0.7058(3) 0.0575(15) Uani 1 1 d . . . . .
H01E H 0.5319 0.4433 0.7463 0.069 Uiso 1 1 calc R U . . .
C01F C 0.6558(7) 0.4447(5) 0.6146(3) 0.0594(16) Uani 1 1 d . . . . .
H01F H 0.7085 0.4112 0.5924 0.071 Uiso 1 1 calc R U . . .
C01G C 0.2002(7) 0.8774(5) 0.7929(3) 0.0600(16) Uani 1 1 d . . . . .
H01G H 0.1731 0.8975 0.8307 0.072 Uiso 1 1 calc R U . . .
C01H C 0.1817(7) 0.9309(5) 0.7379(3) 0.0628(16) Uani 1 1 d . . . . .
H01H H 0.1408 0.9875 0.7376 0.075 Uiso 1 1 calc R U . . .
C01I C 0.6248(8) 0.4123(5) 0.6738(3) 0.0635(17) Uani 1 1 d . . . . .
H01I H 0.6541 0.3554 0.6918 0.076 Uiso 1 1 calc R U . . .
O5 O 0.7971(7) 0.6810(9) 0.4858(3) 0.154(4) Uani 1 1 d . . . . .
C01K C -0.0035(7) 0.3613(6) 0.6416(3) 0.0638(17) Uani 1 1 d . . . . .
H01K H -0.0588 0.3323 0.6006 0.077 Uiso 1 1 calc R U . . .
C01L C 0.8338(7) 0.8790(5) 0.8211(3) 0.0650(17) Uani 1 1 d . . . . .
H01L H 0.9074 0.9346 0.8087 0.078 Uiso 1 1 calc R U . . .
C2 C 0.1038(8) 0.4137(6) 1.2110(3) 0.0682(18) Uani 1 1 d . . . . .
H2A H 0.0062 0.3704 1.1906 0.102 Uiso 1 1 calc R U . . .
H2B H 0.1061 0.4298 1.2563 0.102 Uiso 1 1 calc R U . . .
H2C H 0.1728 0.3747 1.2068 0.102 Uiso 1 1 calc R U . . .
C01N C 0.8428(7) 0.8560(5) 0.8840(3) 0.0696(19) Uani 1 1 d . . . . .
H01N H 0.9230 0.8956 0.9154 0.084 Uiso 1 1 calc R U . . .
C1 C -0.0965(7) 0.2841(6) 1.0284(3) 0.0698(18) Uani 1 1 d . . . . .
H1A H -0.1219 0.3190 0.9901 0.105 Uiso 1 1 calc R U . . .
H1B H -0.1851 0.2410 1.0412 0.105 Uiso 1 1 calc R U . . .
H1C H -0.0387 0.2385 1.0193 0.105 Uiso 1 1 calc R U . . .
C6 C 0.7361(8) 0.8064(6) 0.3498(3) 0.0722(19) Uani 1 1 d . . . . .
H6A H 0.7958 0.8481 0.3888 0.108 Uiso 1 1 calc R U . . .
H6B H 0.7966 0.8069 0.3178 0.108 Uiso 1 1 calc R U . . .
H6C H 0.6926 0.7332 0.3593 0.108 Uiso 1 1 calc R U . . .
C01Q C -0.0305(7) 0.3079(5) 0.6956(3) 0.0675(18) Uani 1 1 d . . . . .
H01Q H -0.1046 0.2420 0.6920 0.081 Uiso 1 1 calc R U . . .
C3 C 0.5229(8) 0.7369(6) 1.1646(3) 0.074(2) Uani 1 1 d . . . . .
H3A H 0.5903 0.7002 1.1543 0.110 Uiso 1 1 calc R U . . .
H3B H 0.5637 0.7788 1.2058 0.110 Uiso 1 1 calc R U . . .
H3C H 0.5072 0.7841 1.1313 0.110 Uiso 1 1 calc R U . . .
O4 O 0.8599(9) 0.8804(7) 0.1565(4) 0.167(4) Uani 1 1 d . . . . .
C4 C 0.1544(9) 1.0241(7) 0.3903(4) 0.086(2) Uani 1 1 d . . . . .
H4A H 0.0856 0.9604 0.4016 0.129 Uiso 1 1 calc R U . . .
H4B H 0.1013 1.0675 0.3664 0.129 Uiso 1 1 calc R U . . .
H4C H 0.2155 1.0652 0.4293 0.129 Uiso 1 1 calc R U . . .
O1 O 0.9993(9) 0.8014(8) 0.1126(4) 0.152(3) Uani 1 1 d . . . . .
C5 C 0.3244(10) 0.9025(7) 0.2290(3) 0.087(2) Uani 1 1 d . . . . .
H5A H 0.3152 0.8267 0.2298 0.130 Uiso 1 1 calc R U . . .
H5B H 0.3495 0.9272 0.1885 0.130 Uiso 1 1 calc R U . . .
H5C H 0.2324 0.9136 0.2335 0.130 Uiso 1 1 calc R U . . .
O7 O 0.9026(11) 0.7326(7) 0.5907(4) 0.176(4) Uani 1 1 d . . . . .
O6 O 1.0089(10) 0.8249(9) 0.5116(6) 0.196(5) Uani 1 1 d . . . . .
O2 O 0.9137(13) 0.9195(7) 0.0551(5) 0.229(6) Uani 1 1 d . . . . .
N7 N 0.4631(13) 0.8668(12) 0.9458(9) 0.236(8) Uani 1 1 d . . . . .
C020 C 0.5629(16) 0.9435(13) 0.9495(9) 0.176(7) Uani 1 1 d . . . . .
O14 O 1.0184(11) 0.6640(9) 0.5272(5) 0.191(4) Uani 1 1 d . . . . .
C7 C 0.6983(16) 1.0302(12) 0.9573(8) 0.185(6) Uani 1 1 d . . . . .
H7A H 0.7377 1.0500 1.0028 0.277 Uiso 1 1 calc R U . . .
H7B H 0.6799 1.0915 0.9367 0.277 Uiso 1 1 calc R U . . .
H7C H 0.7680 1.0072 0.9375 0.277 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'
Cl Cl 0.1484 0.1585 '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
N2 Cu01 N5 176.74(16) . . ?
N2 Cu01 N3 78.62(16) . . ?
N5 Cu01 N3 104.63(16) . . ?
N2 Cu01 N1 78.64(16) . . ?
N5 Cu01 N1 98.11(16) . . ?
N3 Cu01 N1 157.22(16) . . ?
N2 Cu01 N6 103.24(16) . . ?
N5 Cu01 N6 76.49(15) . . ?
N3 Cu01 N6 94.14(17) . . ?
N1 Cu01 N6 89.75(17) . . ?
N2 Cu01 N4 103.42(16) . . ?
N5 Cu01 N4 76.97(15) . . ?
N3 Cu01 N4 89.75(17) . . ?
N1 Cu01 N4 96.80(17) . . ?
N6 Cu01 N4 153.30(15) . . ?
O2 Cl2 O4 116.2(7) . . ?
O2 Cl2 O3 111.6(4) . . ?
O4 Cl2 O3 111.5(4) . . ?
O2 Cl2 O1 106.3(7) . . ?
O4 Cl2 O1 104.3(6) . . ?
O3 Cl2 O1 105.9(5) . . ?
O14 Cl1 O7 109.0(7) . . ?
O14 Cl1 O5 111.3(7) . . ?
O7 Cl1 O5 111.1(6) . . ?
O14 Cl1 O6 102.4(7) . . ?
O7 Cl1 O6 110.9(7) . . ?
O5 Cl1 O6 111.9(6) . . ?
C00Z O11 C6 118.1(4) . . ?
C00Y O8 C3 117.3(4) . . ?
C00M N5 C00P 119.8(4) . . ?
C00M N5 Cu01 119.7(3) . . ?
C00P N5 Cu01 119.0(3) . . ?
C00J N2 C00I 120.6(4) . . ?
C00J N2 Cu01 119.6(3) . . ?
C00I N2 Cu01 119.8(3) . . ?
C019 O10 C1 119.0(5) . . ?
C011 O13 C4 117.5(5) . . ?
C018 N1 C00K 118.4(5) . . ?
C018 N1 Cu01 128.2(4) . . ?
C00K N1 Cu01 113.3(3) . . ?
C014 O9 C2 118.4(5) . . ?
C015 O12 C5 116.1(5) . . ?
C00V N6 C01C 118.0(5) . . ?
C00V N6 Cu01 112.9(3) . . ?
C01C N6 Cu01 129.0(4) . . ?
C01D N4 C00S 118.7(5) . . ?
C01D N4 Cu01 128.7(4) . . ?
C00S N4 Cu01 111.5(3) . . ?
C01E N3 C00T 119.0(5) . . ?
C01E N3 Cu01 127.2(4) . . ?
C00T N3 Cu01 113.7(3) . . ?
C013 C00G C00O 119.8(4) . . ?
C013 C00G C00N 120.2(4) . . ?
C00O C00G C00N 120.0(4) . . ?
C00J C00H C00N 120.4(4) . . ?
C00J C00H H00H 119.8 . . ?
C00N C00H H00H 119.8 . . ?
N2 C00I C00U 120.6(4) . . ?
N2 C00I C00K 113.4(4) . . ?
C00U C00I C00K 126.0(5) . . ?
N2 C00J C00H 120.7(4) . . ?
N2 C00J C00T 113.9(4) . . ?
C00H C00J C00T 125.4(4) . . ?
N1 C00K C01A 121.6(4) . . ?
N1 C00K C00I 114.7(4) . . ?
C01A C00K C00I 123.7(4) . . ?
C00Q C00L C012 116.7(4) . . ?
C00Q C00L C00R 121.9(4) . . ?
C012 C00L C00R 121.1(5) . . ?
N5 C00M C00Q 121.3(4) . . ?
N5 C00M C00V 115.1(4) . . ?
C00Q C00M C00V 123.4(4) . . ?
C00H C00N C00U 117.3(4) . . ?
C00H C00N C00G 121.2(4) . . ?
C00U C00N C00G 121.5(4) . . ?
C00Z C00O C00G 119.8(5) . . ?
C00Z C00O H00O 120.1 . . ?
C00G C00O H00O 120.1 . . ?
N5 C00P C012 120.8(4) . . ?
N5 C00P C00S 115.6(4) . . ?
C012 C00P C00S 123.6(4) . . ?
C00M C00Q C00L 120.3(4) . . ?
C00M C00Q H00Q 119.8 . . ?
C00L C00Q H00Q 119.8 . . ?
C010 C00R C00X 119.4(4) . . ?
C010 C00R C00L 119.9(4) . . ?
C00X C00R C00L 120.5(5) . . ?
N4 C00S C017 121.4(5) . . ?
N4 C00S C00P 114.7(4) . . ?
C017 C00S C00P 123.9(5) . . ?
N3 C00T C016 121.5(5) . . ?
N3 C00T C00J 114.0(4) . . ?
C016 C00T C00J 124.4(4) . . ?
C00I C00U C00N 120.4(5) . . ?
C00I C00U H00U 119.8 . . ?
C00N C00U H00U 119.8 . . ?
N6 C00V C01B 121.6(5) . . ?
N6 C00V C00M 114.7(4) . . ?
C01B C00V C00M 123.6(5) . . ?
C00Y C00X C00R 120.5(5) . . ?
C00Y C00X H00X 119.8 . . ?
C00R C00X H00X 119.8 . . ?
O8 C00Y C014 116.1(5) . . ?
O8 C00Y C00X 123.9(5) . . ?
C014 C00Y C00X 120.0(5) . . ?
O11 C00Z C00O 123.8(5) . . ?
O11 C00Z C015 115.2(4) . . ?
C00O C00Z C015 121.0(5) . . ?
C019 C010 C00R 120.3(5) . . ?
C019 C010 H010 119.9 . . ?
C00R C010 H010 119.9 . . ?
O13 C011 C013 124.7(5) . . ?
O13 C011 C015 114.9(5) . . ?
C013 C011 C015 120.5(5) . . ?
C00P C012 C00L 120.9(5) . . ?
C00P C012 H012 119.6 . . ?
C00L C012 H012 119.6 . . ?
C011 C013 C00G 120.1(5) . . ?
C011 C013 H013 120.0 . . ?
C00G C013 H013 120.0 . . ?
C00Y C014 O9 117.8(5) . . ?
C00Y C014 C019 119.5(5) . . ?
O9 C014 C019 122.5(5) . . ?
O12 C015 C00Z 120.1(5) . . ?
O12 C015 C011 120.9(5) . . ?
C00Z C015 C011 118.9(5) . . ?
C00T C016 C01F 118.6(5) . . ?
C00T C016 H016 120.7 . . ?
C01F C016 H016 120.7 . . ?
C00S C017 C01Q 119.2(6) . . ?
C00S C017 H017 120.4 . . ?
C01Q C017 H017 120.4 . . ?
N1 C018 C01G 123.0(5) . . ?
N1 C018 H018 118.5 . . ?
C01G C018 H018 118.5 . . ?
O10 C019 C010 123.3(5) . . ?
O10 C019 C014 116.2(5) . . ?
C010 C019 C014 120.4(5) . . ?
C00K C01A C01H 119.2(5) . . ?
C00K C01A H01A 120.4 . . ?
C01H C01A H01A 120.4 . . ?
C01N C01B C00V 118.6(5) . . ?
C01N C01B H01B 120.7 . . ?
C00V C01B H01B 120.7 . . ?
N6 C01C C01L 123.1(5) . . ?
N6 C01C H01C 118.5 . . ?
C01L C01C H01C 118.5 . . ?
N4 C01D C01K 122.5(6) . . ?
N4 C01D H01D 118.7 . . ?
C01K C01D H01D 118.7 . . ?
N3 C01E C01I 122.8(6) . . ?
N3 C01E H01E 118.6 . . ?
C01I C01E H01E 118.6 . . ?
C01I C01F C016 119.0(6) . . ?
C01I C01F H01F 120.5 . . ?
C016 C01F H01F 120.5 . . ?
C018 C01G C01H 118.6(5) . . ?
C018 C01G H01G 120.7 . . ?
C01H C01G H01G 120.7 . . ?
C01G C01H C01A 119.1(6) . . ?
C01G C01H H01H 120.4 . . ?
C01A C01H H01H 120.4 . . ?
C01E C01I C01F 119.0(5) . . ?
C01E C01I H01I 120.5 . . ?
C01F C01I H01I 120.5 . . ?
C01Q C01K C01D 119.0(5) . . ?
C01Q C01K H01K 120.5 . . ?
C01D C01K H01K 120.5 . . ?
C01C C01L C01N 119.1(6) . . ?
C01C C01L H01L 120.4 . . ?
C01N C01L H01L 120.4 . . ?
O9 C2 H2A 109.5 . . ?
O9 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O9 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C01L C01N C01B 119.5(6) . . ?
C01L C01N H01N 120.2 . . ?
C01B C01N H01N 120.2 . . ?
O10 C1 H1A 109.5 . . ?
O10 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O10 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O11 C6 H6A 109.5 . . ?
O11 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O11 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C01K C01Q C017 119.1(6) . . ?
C01K C01Q H01Q 120.4 . . ?
C017 C01Q H01Q 120.4 . . ?
O8 C3 H3A 109.5 . . ?
O8 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O8 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O13 C4 H4A 109.5 . . ?
O13 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O13 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O12 C5 H5A 109.5 . . ?
O12 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O12 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N7 C020 C7 173(2) . . ?
C020 C7 H7A 109.5 . . ?
C020 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C020 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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
Cu01 N2 1.947(4) . ?
Cu01 N5 1.998(4) . ?
Cu01 N3 2.109(5) . ?
Cu01 N1 2.112(4) . ?
Cu01 N6 2.223(4) . ?
Cu01 N4 2.240(4) . ?
Cl2 O2 1.347(7) . ?
Cl2 O4 1.365(7) . ?
Cl2 O3 1.399(5) . ?
Cl2 O1 1.435(8) . ?
Cl1 O14 1.344(9) . ?
Cl1 O7 1.361(7) . ?
Cl1 O5 1.363(7) . ?
Cl1 O6 1.408(8) . ?
O11 C00Z 1.368(6) . ?
O11 C6 1.415(8) . ?
O8 C00Y 1.359(6) . ?
O8 C3 1.415(8) . ?
N5 C00M 1.338(6) . ?
N5 C00P 1.340(6) . ?
N2 C00J 1.342(6) . ?
N2 C00I 1.343(6) . ?
O10 C019 1.365(7) . ?
O10 C1 1.391(8) . ?
O13 C011 1.356(6) . ?
O13 C4 1.417(9) . ?
N1 C018 1.333(7) . ?
N1 C00K 1.344(6) . ?
O9 C014 1.383(6) . ?
O9 C2 1.415(8) . ?
O12 C015 1.367(6) . ?
O12 C5 1.413(9) . ?
N6 C00V 1.330(6) . ?
N6 C01C 1.345(7) . ?
N4 C01D 1.332(7) . ?
N4 C00S 1.345(6) . ?
N3 C01E 1.326(7) . ?
N3 C00T 1.348(6) . ?
C00G C013 1.383(7) . ?
C00G C00O 1.400(7) . ?
C00G C00N 1.487(6) . ?
C00H C00J 1.372(6) . ?
C00H C00N 1.386(7) . ?
C00H H00H 0.9300 . ?
C00I C00U 1.369(6) . ?
C00I C00K 1.480(6) . ?
C00J C00T 1.479(7) . ?
C00K C01A 1.367(7) . ?
C00L C00Q 1.386(7) . ?
C00L C012 1.391(7) . ?
C00L C00R 1.491(6) . ?
C00M C00Q 1.387(6) . ?
C00M C00V 1.490(7) . ?
C00N C00U 1.396(7) . ?
C00O C00Z 1.378(7) . ?
C00O H00O 0.9300 . ?
C00P C012 1.383(6) . ?
C00P C00S 1.477(6) . ?
C00Q H00Q 0.9300 . ?
C00R C010 1.380(7) . ?
C00R C00X 1.390(7) . ?
C00S C017 1.366(7) . ?
C00T C016 1.371(7) . ?
C00U H00U 0.9300 . ?
C00V C01B 1.382(7) . ?
C00X C00Y 1.388(7) . ?
C00X H00X 0.9300 . ?
C00Y C014 1.378(8) . ?
C00Z C015 1.385(8) . ?
C010 C019 1.382(7) . ?
C010 H010 0.9300 . ?
C011 C013 1.382(7) . ?
C011 C015 1.401(8) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 C019 1.394(8) . ?
C016 C01F 1.392(8) . ?
C016 H016 0.9300 . ?
C017 C01Q 1.381(8) . ?
C017 H017 0.9300 . ?
C018 C01G 1.362(8) . ?
C018 H018 0.9300 . ?
C01A C01H 1.383(8) . ?
C01A H01A 0.9300 . ?
C01B C01N 1.378(8) . ?
C01B H01B 0.9300 . ?
C01C C01L 1.351(9) . ?
C01C H01C 0.9300 . ?
C01D C01K 1.361(9) . ?
C01D H01D 0.9300 . ?
C01E C01I 1.358(9) . ?
C01E H01E 0.9300 . ?
C01F C01I 1.373(9) . ?
C01F H01F 0.9300 . ?
C01G C01H 1.370(9) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01K C01Q 1.364(9) . ?
C01K H01K 0.9300 . ?
C01L C01N 1.350(9) . ?
C01L H01L 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C01N H01N 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C01Q H01Q 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N7 C020 1.153(17) . ?
C020 C7 1.432(18) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
