#------------------------------------------------------------------------------
#$Date: 2018-08-12 07:07:41 +0300 (Sun, 12 Aug 2018) $
#$Revision: 209622 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/06/7030611.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_7030611
loop_
_publ_author_name
'Sabiah, Shahulhameed'
'Varghese, Babu'
'Murthy, Narasimha N.'
_publ_section_title
;
 Mononuclear [(BP)2MX]n+ (M = Cu2+, Co2+, Zn2+; X = OH2, Cl−)
 complexes with a new biphenyl appended N-bidentate ligand: structural,
 spectroscopic, solution equilibrium and ligand dynamic studies
;
_journal_coden_ASTM              DTARAF
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              9770
_journal_page_last               9780
_journal_paper_doi               10.1039/b910519k
_journal_year                    2009
_chemical_formula_sum            'C40 H38 Cl2 Cu N4 O9'
_chemical_formula_weight         853.18
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.153(12)
_cell_length_b                   9.755(2)
_cell_length_c                   22.365(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     3990(3)
_computing_cell_refinement       'cad4 programs'
_computing_data_collection       'cad4 programs'
_computing_data_reduction        'xcad4 (wingx)'
_computing_molecular_graphics    'ORTEP3 (WINGX)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (WINGX)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CAD4 diffractometer'
_diffrn_measurement_method       'ω-2τ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3580
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.9381
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was 3
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3485
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0624
_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)+(0.0791P)²+7.0101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1750
_reflns_number_gt                2214
_reflns_number_total             3485
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7002779
_cod_data_source_file            b910519k.txt
_cod_data_source_block           645341
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7030611
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C15 C 0.4294(3) 0.3872(5) 0.1275(3) 0.0720(13) Uani 1 1 d . . .
H15A H 0.3890 0.4121 0.0790 0.086 Uiso 1 1 calc R . .
H15B H 0.4519 0.4710 0.1544 0.086 Uiso 1 1 calc R . .
C16 C 0.4839(3) 0.3071(5) 0.1233(3) 0.0659(13) Uani 1 1 d . . .
C17 C 0.4972(3) 0.3288(6) 0.0706(3) 0.0852(17) Uani 1 1 d . . .
H17 H 0.4703 0.3927 0.0339 0.102 Uiso 1 1 calc R . .
C18 C 0.5517(4) 0.2527(7) 0.0738(4) 0.098(2) Uani 1 1 d . . .
H18 H 0.5618 0.2654 0.0390 0.118 Uiso 1 1 calc R . .
C19 C 0.5911(4) 0.1580(7) 0.1285(4) 0.0971(19) Uani 1 1 d . . .
H19 H 0.6281 0.1065 0.1315 0.116 Uiso 1 1 calc R . .
C20 C 0.5741(3) 0.1423(6) 0.1779(3) 0.0855(16) Uani 1 1 d . . .
H20 H 0.5995 0.0771 0.2142 0.103 Uiso 1 1 calc R . .
C1 C 0.3466(3) 0.2029(5) 0.1094(3) 0.0744(14) Uani 1 1 d . . .
H1A H 0.3167 0.2465 0.0623 0.089 Uiso 1 1 calc R . .
H1B H 0.3732 0.1289 0.1052 0.089 Uiso 1 1 calc R . .
C2 C 0.2975(3) 0.1432(6) 0.1284(3) 0.0871(17) Uani 1 1 d . . .
C3 C 0.3045(4) 0.0056(7) 0.1482(5) 0.124(3) Uani 1 1 d . . .
H3 H 0.3401 -0.0484 0.1502 0.149 Uiso 1 1 calc R . .
C4 C 0.2577(5) -0.0511(9) 0.1651(6) 0.161(4) Uani 1 1 d . . .
H4 H 0.2627 -0.1427 0.1787 0.193 Uiso 1 1 calc R . .
C5 C 0.2052(6) 0.0271(11) 0.1617(6) 0.171(5) Uani 1 1 d . . .
H5 H 0.1754 -0.0106 0.1745 0.205 Uiso 1 1 calc R . .
C6 C 0.1955(4) 0.1627(10) 0.1393(5) 0.136(3) Uani 1 1 d . . .
H6 H 0.1578 0.2140 0.1349 0.163 Uiso 1 1 calc R . .
C7 C 0.2420(3) 0.2221(7) 0.1235(4) 0.0928(19) Uani 1 1 d . . .
C8 C 0.2313(3) 0.3667(7) 0.0988(3) 0.0884(18) Uani 1 1 d . . .
C9 C 0.1615(4) 0.4192(11) 0.0456(4) 0.120(3) Uani 1 1 d . . .
H9 H 0.1204 0.3641 0.0276 0.144 Uiso 1 1 calc R . .
C10 C 0.1534(6) 0.5512(14) 0.0199(4) 0.144(4) Uani 1 1 d . . .
H10 H 0.1073 0.5841 -0.0160 0.172 Uiso 1 1 calc R . .
C11 C 0.2135(6) 0.6331(11) 0.0477(4) 0.132(3) Uani 1 1 d . . .
H11 H 0.2079 0.7218 0.0301 0.158 Uiso 1 1 calc R . .
C12 C 0.2823(4) 0.5872(7) 0.1014(4) 0.0962(18) Uani 1 1 d . . .
H12 H 0.3224 0.6453 0.1200 0.115 Uiso 1 1 calc R . .
C13 C 0.2920(3) 0.4535(6) 0.1278(3) 0.0718(14) Uani 1 1 d . . .
C14 C 0.3657(3) 0.4005(5) 0.1878(3) 0.0652(12) Uani 1 1 d . . .
H14A H 0.3978 0.4780 0.2127 0.078 Uiso 1 1 calc R . .
H14B H 0.3604 0.3519 0.2224 0.078 Uiso 1 1 calc R . .
N1 N 0.4012(2) 0.3070(4) 0.1634(2) 0.0599(10) Uani 1 1 d . . .
N2 N 0.5228(2) 0.2162(4) 0.1765(2) 0.0685(11) Uani 1 1 d . . .
O1 O 0.5000 -0.0044(5) 0.2500 0.121(3) Uani 1 2 d S . .
H1 H 0.5024 -0.0325 0.2168 0.20(4) Uiso 1 1 calc R . .
Cl1 Cl 0.51719(12) -0.26484(17) 0.14426(11) 0.1046(6) Uani 1 1 d D . .
Cu Cu 0.5000 0.21043(9) 0.2500 0.0666(3) Uani 1 2 d S . .
O2 O 0.5234(8) -0.1378(10) 0.1226(8) 0.217(12) Uani 0.50 1 d PD A 1
O3 O 0.4623(8) -0.2752(18) 0.1529(11) 0.279(16) Uani 0.50 1 d PD A 1
O4 O 0.5848(7) -0.283(2) 0.2126(6) 0.297(16) Uani 0.50 1 d PD A 1
O5 O 0.5151(11) -0.3638(16) 0.1002(11) 0.296(16) Uani 0.50 1 d PD A 1
O2' O 0.5538(7) -0.1848(13) 0.1245(9) 0.231(12) Uani 0.50 1 d PD A 2
O3' O 0.4699(6) -0.1751(16) 0.1487(6) 0.160(6) Uani 0.50 1 d PD A 2
O4' O 0.5518(7) -0.3527(11) 0.1950(6) 0.230(13) Uani 0.50 1 d PD A 2
O5' O 0.4628(7) -0.3375(10) 0.0774(4) 0.160(7) Uani 0.50 1 d PD A 2
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
C16 C15 N1 111.2(4) . .
C16 C15 H15A 109.4 . .
N1 C15 H15A 109.4 . .
C16 C15 H15B 109.4 . .
N1 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
N2 C16 C17 121.3(5) . .
N2 C16 C15 115.6(4) . .
C17 C16 C15 123.0(5) . .
C18 C17 C16 118.2(6) . .
C18 C17 H17 120.9 . .
C16 C17 H17 120.9 . .
C19 C18 C17 120.1(5) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C20 C19 C18 117.8(6) . .
C20 C19 H19 121.1 . .
C18 C19 H19 121.1 . .
N2 C20 C19 123.0(6) . .
N2 C20 H20 118.5 . .
C19 C20 H20 118.5 . .
C2 C1 N1 114.6(4) . .
C2 C1 H1A 108.6 . .
N1 C1 H1A 108.6 . .
C2 C1 H1B 108.6 . .
N1 C1 H1B 108.6 . .
H1A C1 H1B 107.6 . .
C3 C2 C7 119.3(6) . .
C3 C2 C1 119.8(5) . .
C7 C2 C1 120.8(6) . .
C2 C3 C4 120.0(7) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.2(8) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 120.6(8) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C7 120.2(8) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C6 C7 C2 119.6(7) . .
C6 C7 C8 120.4(6) . .
C2 C7 C8 120.0(5) . .
C13 C8 C9 118.7(7) . .
C13 C8 C7 119.6(5) . .
C9 C8 C7 121.8(7) . .
C10 C9 C8 120.8(8) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C11 C10 C9 119.5(9) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C10 C11 C12 121.5(10) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C11 C12 C13 120.1(7) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C8 119.4(6) . .
C12 C13 C14 121.9(5) . .
C8 C13 C14 118.7(5) . .
N1 C14 C13 114.5(4) . .
N1 C14 H14A 108.6 . .
C13 C14 H14A 108.6 . .
N1 C14 H14B 108.6 . .
C13 C14 H14B 108.6 . .
H14A C14 H14B 107.6 . .
C15 N1 C14 110.2(4) . .
C15 N1 C1 108.1(4) . .
C14 N1 C1 110.6(3) . .
C15 N1 Cu 101.1(3) . .
C14 N1 Cu 114.6(3) . .
C1 N1 Cu 111.8(3) . .
C20 N2 C16 119.5(4) . .
C20 N2 Cu 125.6(4) . .
C16 N2 Cu 114.8(3) . .
Cu O1 H1 109.5 . .
O4' Cl1 O3 87.7(11) . .
O4' Cl1 O5 85.7(12) . .
O3 Cl1 O5 112.9(7) . .
O4' Cl1 O2 142.7(8) . .
O3 Cl1 O2 113.6(7) . .
O5 Cl1 O2 110.9(8) . .
O4' Cl1 O2' 120.2(7) . .
O3 Cl1 O2' 147.5(8) . .
O5 Cl1 O2' 87.4(10) . .
O2 Cl1 O2' 33.9(7) . .
O4' Cl1 O3' 116.9(8) . .
O3 Cl1 O3' 42.8(8) . .
O5 Cl1 O3' 140.1(10) . .
O2 Cl1 O3' 71.8(8) . .
O2' Cl1 O3' 105.5(6) . .
O4' Cl1 O4 38.8(9) . .
O3 Cl1 O4 109.0(8) . .
O5 Cl1 O4 105.8(7) . .
O2 Cl1 O4 103.9(7) . .
O2' Cl1 O4 87.9(10) . .
O3' Cl1 O4 112.1(10) . .
O4' Cl1 O5' 108.5(6) . .
O3 Cl1 O5' 79.7(9) . .
O5 Cl1 O5' 41.2(9) . .
O2 Cl1 O5' 105.4(8) . .
O2' Cl1 O5' 104.0(7) . .
O3' Cl1 O5' 99.0(6) . .
O4 Cl1 O5' 142.5(10) . .
N2 Cu N2 176.7(2) 2_655 .
N2 Cu O1 91.63(12) 2_655 .
N2 Cu O1 91.63(12) . .
N2 Cu N1 81.18(16) 2_655 2_655
N2 Cu N1 97.37(16) . 2_655
O1 Cu N1 115.93(9) . 2_655
N2 Cu N1 97.37(16) 2_655 .
N2 Cu N1 81.18(16) . .
O1 Cu N1 115.93(9) . .
N1 Cu N1 128.14(19) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C15 C16 1.484(7) .
C15 N1 1.488(6) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 N2 1.337(6) .
C16 C17 1.384(7) .
C17 C18 1.383(8) .
C17 H17 0.9300 .
C18 C19 1.381(9) .
C18 H18 0.9300 .
C19 C20 1.362(7) .
C19 H19 0.9300 .
C20 N2 1.332(6) .
C20 H20 0.9300 .
C1 C2 1.492(7) .
C1 N1 1.519(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.394(9) .
C2 C7 1.400(8) .
C3 C4 1.401(9) .
C3 H3 0.9300 .
C4 C5 1.358(12) .
C4 H4 0.9300 .
C5 C6 1.387(13) .
C5 H5 0.9300 .
C6 C7 1.391(9) .
C6 H6 0.9300 .
C7 C8 1.485(9) .
C8 C13 1.399(8) .
C8 C9 1.412(9) .
C9 C10 1.380(13) .
C9 H9 0.9300 .
C10 C11 1.364(12) .
C10 H10 0.9300 .
C11 C12 1.378(10) .
C11 H11 0.9300 .
C12 C13 1.398(8) .
C12 H12 0.9300 .
C13 C14 1.504(7) .
C14 N1 1.494(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
N1 Cu 2.155(4) .
N2 Cu 1.975(4) .
O1 Cu 2.096(5) .
O1 H1 0.8200 .
Cl1 O4' 1.275(6) .
Cl1 O3 1.338(7) .
Cl1 O5 1.362(8) .
Cl1 O2 1.365(7) .
Cl1 O2' 1.367(7) .
Cl1 O3' 1.410(7) .
Cl1 O4 1.425(8) .
Cl1 O5' 1.468(7) .
Cu N2 1.975(4) 2_655
Cu N1 2.155(4) 2_655
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 O3' 0.82 1.88 2.578(10) 142.1
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_4
N1 C15 C16 N2 -29.9(6) .
N1 C15 C16 C17 153.5(4) .
N2 C16 C17 C18 0.6(8) .
C15 C16 C17 C18 177.0(5) .
C16 C17 C18 C19 0.1(9) .
C17 C18 C19 C20 0.4(9) .
C18 C19 C20 N2 -1.6(10) .
N1 C1 C2 C3 -111.5(6) .
N1 C1 C2 C7 71.4(7) .
C7 C2 C3 C4 -2.0(11) .
C1 C2 C3 C4 -179.1(7) .
C2 C3 C4 C5 0.5(14) .
C3 C4 C5 C6 2.1(16) .
C4 C5 C6 C7 -3.2(15) .
C5 C6 C7 C2 1.7(12) .
C5 C6 C7 C8 179.4(8) .
C3 C2 C7 C6 0.8(10) .
C1 C2 C7 C6 178.0(6) .
C3 C2 C7 C8 -176.9(6) .
C1 C2 C7 C8 0.3(8) .
C6 C7 C8 C13 136.0(6) .
C2 C7 C8 C13 -46.3(8) .
C6 C7 C8 C9 -45.2(8) .
C2 C7 C8 C9 132.5(6) .
C13 C8 C9 C10 3.1(9) .
C7 C8 C9 C10 -175.6(6) .
C8 C9 C10 C11 -1.7(11) .
C9 C10 C11 C12 -0.4(12) .
C10 C11 C12 C13 1.0(10) .
C11 C12 C13 C8 0.6(8) .
C11 C12 C13 C14 -178.1(5) .
C9 C8 C13 C12 -2.5(7) .
C7 C8 C13 C12 176.2(5) .
C9 C8 C13 C14 176.2(4) .
C7 C8 C13 C14 -5.0(7) .
C12 C13 C14 N1 -103.7(5) .
C8 C13 C14 N1 77.6(5) .
C16 C15 N1 C14 162.3(4) .
C16 C15 N1 C1 -76.8(5) .
C16 C15 N1 Cu 40.8(4) .
C13 C14 N1 C15 74.4(5) .
C13 C14 N1 C1 -45.1(5) .
C13 C14 N1 Cu -172.5(3) .
C2 C1 N1 C15 -162.8(5) .
C2 C1 N1 C14 -42.1(6) .
C2 C1 N1 Cu 86.8(5) .
C19 C20 N2 C16 2.4(8) .
C19 C20 N2 Cu -175.0(5) .
C17 C16 N2 C20 -1.8(7) .
C15 C16 N2 C20 -178.4(4) .
C17 C16 N2 Cu 175.8(4) .
C15 C16 N2 Cu -0.8(5) .
C20 N2 Cu N2 133.3(4) 2_655
C16 N2 Cu N2 -44.1(3) 2_655
C20 N2 Cu O1 -46.7(4) .
C16 N2 Cu O1 135.9(3) .
C20 N2 Cu N1 69.7(4) 2_655
C16 N2 Cu N1 -107.7(3) 2_655
C20 N2 Cu N1 -162.7(4) .
C16 N2 Cu N1 19.9(3) .
C15 N1 Cu N2 144.6(3) 2_655
C14 N1 Cu N2 26.2(3) 2_655
C1 N1 Cu N2 -100.6(3) 2_655
C15 N1 Cu N2 -32.5(3) .
C14 N1 Cu N2 -150.9(3) .
C1 N1 Cu N2 82.3(3) .
C15 N1 Cu O1 -120.0(2) .
C14 N1 Cu O1 121.6(3) .
C1 N1 Cu O1 -5.2(3) .
C15 N1 Cu N1 60.0(2) 2_655
C14 N1 Cu N1 -58.4(3) 2_655
C1 N1 Cu N1 174.8(3) 2_655
