#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/56/2015624.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2015624
loop_
_publ_author_name
'Coyle, Joanne L.'
'Fuller, Anna'
'McKee, Vickie'
'Nelson, Jane'
_publ_section_title
;
 Comparison of copper imine and amine podates: geometric consequences
 of podand size and donor type
;
_journal_coeditor_code           SQ3035
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m472
_journal_page_last               m476
_journal_paper_doi               10.1107/S0108270106034524
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C27 H27 N7 O6)] Cl O4 , 2C2 H3 N'
_chemical_formula_moiety         'C27 H27 Cu1 N7 O6 + , Cl O4 - , 2C2 H3 N'
_chemical_formula_sum            'C31 H33 Cl Cu N9 O10'
_chemical_formula_weight         790.65
_chemical_name_systematic
;
[tris(2-nitrobenzylideneaminoethyl)amine-κ⁴N]copper(I) perchlorate
acetonitrile trisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           SHELXL97
_cell_angle_alpha                111.6270(10)
_cell_angle_beta                 102.9950(10)
_cell_angle_gamma                103.6480(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1178(7)
_cell_length_b                   13.3595(9)
_cell_length_c                   13.7998(9)
_cell_measurement_reflns_used    6794
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.34
_cell_measurement_theta_min      2.68
_cell_volume                     1737.8(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15023
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.79
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.9406
_exptl_absorpt_correction_T_min  0.7624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7856
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0325P)²+1.0079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                6372
_reflns_number_total             7856
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sq3035.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2015624
_cod_database_fobs_code          2015624
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.84793(2) 0.266571(19) 0.100555(18) 0.01969(7) Uani d . 1 . .
N N1 0.89898(15) 0.34676(13) 0.28179(13) 0.0220(3) Uani d . 1 . .
C C11 0.8893(2) 0.25018(17) 0.31090(16) 0.0273(4) Uani d . 1 . .
H H11A 0.8727 0.2699 0.3820 0.033 Uiso calc R 1 . .
H H11B 0.9735 0.2356 0.3204 0.033 Uiso calc R 1 . .
N N11 0.79556(15) 0.11701(13) 0.11093(13) 0.0221(3) Uani d . 1 . .
C C13 0.77203(18) 0.01231(16) 0.04674(16) 0.0236(4) Uani d . 1 . .
H H13 0.7397 -0.0454 0.0686 0.028 Uiso calc R 1 . .
C C12 0.7769(2) 0.14202(17) 0.21900(16) 0.0269(4) Uani d . 1 . .
H H12A 0.7749 0.0760 0.2360 0.032 Uiso calc R 1 . .
H H12B 0.6915 0.1536 0.2153 0.032 Uiso calc R 1 . .
C C14 0.79366(18) -0.02199(16) -0.06110(16) 0.0229(4) Uani d . 1 . .
C C15 0.9006(2) 0.04735(17) -0.07126(17) 0.0271(4) Uani d . 1 . .
H H15 0.9560 0.1188 -0.0097 0.033 Uiso calc R 1 . .
C C16 0.9280(2) 0.01443(18) -0.16903(18) 0.0306(4) Uani d . 1 . .
H H16 1.0012 0.0635 -0.1739 0.037 Uiso calc R 1 . .
C C17 0.8489(2) -0.08987(18) -0.25998(17) 0.0301(4) Uani d . 1 . .
H H17 0.8674 -0.1118 -0.3272 0.036 Uiso calc R 1 . .
C C18 0.7430(2) -0.16191(17) -0.25245(17) 0.0280(4) Uani d . 1 . .
H H18 0.6887 -0.2339 -0.3139 0.034 Uiso calc R 1 . .
C C19 0.71792(19) -0.12735(16) -0.15418(16) 0.0242(4) Uani d . 1 . .
N N12 0.60017(17) -0.20368(15) -0.15175(14) 0.0300(4) Uani d . 1 . .
O O11 0.53494(15) -0.15857(14) -0.10091(13) 0.0379(4) Uani d . 1 . .
O O12 0.57293(17) -0.30771(12) -0.20192(13) 0.0410(4) Uani d . 1 . .
C C21 0.79875(19) 0.39911(17) 0.30149(16) 0.0252(4) Uani d . 1 . .
H H21A 0.8355 0.4649 0.3765 0.030 Uiso calc R 1 . .
H H21B 0.7214 0.3418 0.2988 0.030 Uiso calc R 1 . .
C C22 0.7549(2) 0.44077(16) 0.21513(15) 0.0248(4) Uani d . 1 . .
H H22A 0.6776 0.4633 0.2226 0.030 Uiso calc R 1 . .
H H22B 0.8270 0.5093 0.2283 0.030 Uiso calc R 1 . .
N N21 0.71998(15) 0.34950(13) 0.10146(12) 0.0203(3) Uani d . 1 . .
C C23 0.61804(18) 0.33684(16) 0.02728(16) 0.0224(4) Uani d . 1 . .
H H23 0.5664 0.3833 0.0466 0.027 Uiso calc R 1 . .
C C24 0.57998(17) 0.24997(16) -0.08869(15) 0.0218(4) Uani d . 1 . .
C C25 0.5744(2) 0.13817(17) -0.11202(17) 0.0280(4) Uani d . 1 . .
H H25 0.5939 0.1179 -0.0526 0.034 Uiso calc R 1 . .
C C26 0.5413(2) 0.05579(18) -0.21959(18) 0.0326(5) Uani d . 1 . .
H H26 0.5390 -0.0198 -0.2332 0.039 Uiso calc R 1 . .
C C27 0.5114(2) 0.08298(19) -0.30792(17) 0.0328(5) Uani d . 1 . .
H H27 0.4911 0.0268 -0.3816 0.039 Uiso calc R 1 . .
C C28 0.5112(2) 0.19226(18) -0.28816(17) 0.0289(4) Uani d . 1 . .
H H28 0.4875 0.2111 -0.3481 0.035 Uiso calc R 1 . .
C C29 0.54587(18) 0.27333(16) -0.18018(16) 0.0224(4) Uani d . 1 . .
N N22 0.55437(17) 0.39003(15) -0.16267(15) 0.0291(4) Uani d . 1 . .
O O21 0.62750(16) 0.47051(13) -0.07206(14) 0.0401(4) Uani d . 1 . .
O O22 0.49043(19) 0.40332(15) -0.23847(14) 0.0488(4) Uani d . 1 . .
C C31 1.03322(19) 0.43013(17) 0.32290(16) 0.0267(4) Uani d . 1 . .
H H31A 1.0788 0.4460 0.4002 0.032 Uiso calc R 1 . .
H H31B 1.0288 0.5033 0.3229 0.032 Uiso calc R 1 . .
C C32 1.11152(19) 0.38375(17) 0.24995(16) 0.0263(4) Uani d . 1 . .
H H32A 1.1981 0.4441 0.2740 0.032 Uiso calc R 1 . .
H H32B 1.1274 0.3171 0.2585 0.032 Uiso calc R 1 . .
N N31 1.03786(15) 0.34801(13) 0.13175(13) 0.0214(3) Uani d . 1 . .
C C33 1.10587(18) 0.36714(16) 0.07316(16) 0.0230(4) Uani d . 1 . .
H H33 1.1992 0.4009 0.1064 0.028 Uiso calc R 1 . .
C C34 1.04401(18) 0.33836(15) -0.04505(16) 0.0216(4) Uani d . 1 . .
C C35 0.92335(19) 0.35076(17) -0.08239(17) 0.0276(4) Uani d . 1 . .
H H35 0.8779 0.3735 -0.0322 0.033 Uiso calc R 1 . .
C C36 0.8688(2) 0.33042(18) -0.19157(18) 0.0306(4) Uani d . 1 . .
H H36 0.7862 0.3387 -0.2153 0.037 Uiso calc R 1 . .
C C37 0.9334(2) 0.29810(17) -0.26663(17) 0.0284(4) Uani d . 1 . .
H H37 0.8947 0.2833 -0.3416 0.034 Uiso calc R 1 . .
C C38 1.05460(19) 0.28758(16) -0.23165(16) 0.0253(4) Uani d . 1 . .
H H38 1.1009 0.2670 -0.2816 0.030 Uiso calc R 1 . .
C C39 1.10698(18) 0.30755(15) -0.12256(16) 0.0221(4) Uani d . 1 . .
N N32 1.23234(16) 0.28968(15) -0.09099(14) 0.0286(4) Uani d . 1 . .
O O31 1.24753(15) 0.24577(13) -0.02714(13) 0.0373(4) Uani d . 1 . .
O O32 1.31394(15) 0.31923(16) -0.13048(14) 0.0445(4) Uani d . 1 . .
Cl Cl1 0.60725(5) 0.25292(4) 0.47922(4) 0.02898(11) Uani d PD 0.906(7) A 1
O O1 0.4861(2) 0.1771(3) 0.47097(17) 0.0418(6) Uani d PD 0.906(7) A 1
O O2 0.7002(2) 0.19480(18) 0.4679(2) 0.0531(8) Uani d PD 0.906(7) A 1
O O3 0.5799(2) 0.2862(3) 0.3919(3) 0.0624(9) Uani d PD 0.906(7) A 1
O O4 0.6611(2) 0.3515(2) 0.5855(2) 0.0591(8) Uani d PD 0.906(7) A 1
Cl Cl1' 0.60725(5) 0.25292(4) 0.47922(4) 0.02898(11) Uani d PD 0.094(7) A 2
O O1' 0.4742(14) 0.2210(19) 0.4840(17) 0.029(5) Uiso d PD 0.094(7) A 2
O O2' 0.6685(17) 0.1858(13) 0.5140(16) 0.032(5) Uiso d PD 0.094(7) A 2
O O3' 0.5919(16) 0.2298(16) 0.3660(10) 0.023(4) Uiso d PD 0.094(7) A 2
O O4' 0.6706(18) 0.3738(11) 0.5475(16) 0.035(5) Uiso d PD 0.094(7) A 2
N N41 0.8262(3) 0.7161(2) 0.4619(2) 0.0572(6) Uani d . 1 . .
C C42 0.7360(3) 0.6508(2) 0.45784(19) 0.0411(6) Uani d . 1 . .
C C43 0.6212(3) 0.5665(2) 0.4522(2) 0.0438(6) Uani d . 1 . .
H H43A 0.5874 0.4985 0.3802 0.066 Uiso calc R 1 . .
H H43B 0.5526 0.6001 0.4610 0.066 Uiso calc R 1 . .
H H43C 0.6463 0.5441 0.5118 0.066 Uiso calc R 1 . .
N N51 0.8632(2) 0.9497(2) 0.3214(2) 0.0575(6) Uani d . 1 . .
C C52 0.8368(2) 0.9683(2) 0.3993(2) 0.0415(6) Uani d . 1 . .
C C53 0.8037(3) 0.9915(2) 0.4999(2) 0.0462(6) Uani d . 1 . .
H H53A 0.7464 0.9197 0.4938 0.069 Uiso calc R 1 . .
H H53B 0.7577 1.0467 0.5093 0.069 Uiso calc R 1 . .
H H53C 0.8847 1.0236 0.5643 0.069 Uiso calc R 1 . .
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_publ_flag
N31 Cu1 N21 120.56(6) y
N31 Cu1 N11 118.99(6) y
N21 Cu1 N11 118.25(6) y
N31 Cu1 N1 85.48(6) y
N21 Cu1 N1 84.85(6) y
N11 Cu1 N1 84.86(6) y
C31 N1 C21 114.30(15) ?
C31 N1 C11 114.64(15) ?
C21 N1 C11 113.39(15) ?
C31 N1 Cu1 103.81(11) ?
C21 N1 Cu1 104.77(11) ?
C11 N1 Cu1 104.33(11) ?
N1 C11 C12 109.82(15) ?
N1 C11 H11A 109.7 ?
C12 C11 H11A 109.7 ?
N1 C11 H11B 109.7 ?
C12 C11 H11B 109.7 ?
H11A C11 H11B 108.2 ?
C13 N11 C12 117.14(16) ?
C13 N11 Cu1 135.24(14) ?
C12 N11 Cu1 107.56(11) ?
N11 C13 C14 121.72(17) ?
N11 C13 H13 119.1 ?
C14 C13 H13 119.1 ?
N11 C12 C11 110.07(15) ?
N11 C12 H12A 109.6 ?
C11 C12 H12A 109.6 ?
N11 C12 H12B 109.6 ?
C11 C12 H12B 109.6 ?
H12A C12 H12B 108.2 ?
C15 C14 C19 116.25(18) ?
C15 C14 C13 120.13(17) ?
C19 C14 C13 123.40(17) ?
C16 C15 C14 121.51(19) ?
C16 C15 H15 119.2 ?
C14 C15 H15 119.2 ?
C15 C16 C17 120.34(19) ?
C15 C16 H16 119.8 ?
C17 C16 H16 119.8 ?
C18 C17 C16 119.80(19) ?
C18 C17 H17 120.1 ?
C16 C17 H17 120.1 ?
C19 C18 C17 118.78(19) ?
C19 C18 H18 120.6 ?
C17 C18 H18 120.6 ?
C18 C19 C14 123.29(18) ?
C18 C19 N12 116.97(17) ?
C14 C19 N12 119.63(17) ?
O12 N12 O11 124.47(18) ?
O12 N12 C19 117.88(18) ?
O11 N12 C19 117.64(16) ?
N1 C21 C22 111.36(15) ?
N1 C21 H21A 109.4 ?
C22 C21 H21A 109.4 ?
N1 C21 H21B 109.4 ?
C22 C21 H21B 109.4 ?
H21A C21 H21B 108.0 ?
N21 C22 C21 110.80(15) ?
N21 C22 H22A 109.5 ?
C21 C22 H22A 109.5 ?
N21 C22 H22B 109.5 ?
C21 C22 H22B 109.5 ?
H22A C22 H22B 108.1 ?
C23 N21 C22 117.28(16) ?
C23 N21 Cu1 133.34(13) ?
C22 N21 Cu1 109.35(11) ?
N21 C23 C24 120.13(17) ?
N21 C23 H23 119.9 ?
C24 C23 H23 119.9 ?
C25 C24 C29 116.45(18) ?
C25 C24 C23 120.35(17) ?
C29 C24 C23 123.19(17) ?
C26 C25 C24 121.52(19) ?
C26 C25 H25 119.2 ?
C24 C25 H25 119.2 ?
C25 C26 C27 120.3(2) ?
C25 C26 H26 119.8 ?
C27 C26 H26 119.8 ?
C28 C27 C26 119.72(19) ?
C28 C27 H27 120.1 ?
C26 C27 H27 120.1 ?
C29 C28 C27 118.90(19) ?
C29 C28 H28 120.6 ?
C27 C28 H28 120.6 ?
C28 C29 C24 123.00(18) ?
C28 C29 N22 116.97(17) ?
C24 C29 N22 119.92(17) ?
O22 N22 O21 123.21(18) ?
O22 N22 C29 118.77(18) ?
O21 N22 C29 118.02(17) ?
N1 C31 C32 110.75(15) ?
N1 C31 H31A 109.5 ?
C32 C31 H31A 109.5 ?
N1 C31 H31B 109.5 ?
C32 C31 H31B 109.5 ?
H31A C31 H31B 108.1 ?
N31 C32 C31 110.29(15) ?
N31 C32 H32A 109.6 ?
C31 C32 H32A 109.6 ?
N31 C32 H32B 109.6 ?
C31 C32 H32B 109.6 ?
H32A C32 H32B 108.1 ?
C33 N31 C32 116.77(16) ?
C33 N31 Cu1 134.94(14) ?
C32 N31 Cu1 108.08(11) ?
N31 C33 C34 122.07(17) ?
N31 C33 H33 119.0 ?
C34 C33 H33 119.0 ?
C35 C34 C39 116.43(18) ?
C35 C34 C33 120.85(17) ?
C39 C34 C33 122.49(17) ?
C36 C35 C34 121.06(18) ?
C36 C35 H35 119.5 ?
C34 C35 H35 119.5 ?
C35 C36 C37 120.79(19) ?
C35 C36 H36 119.6 ?
C37 C36 H36 119.6 ?
C38 C37 C36 119.60(19) ?
C38 C37 H37 120.2 ?
C36 C37 H37 120.2 ?
C39 C38 C37 118.72(18) ?
C39 C38 H38 120.6 ?
C37 C38 H38 120.6 ?
C38 C39 C34 123.38(17) ?
C38 C39 N32 116.65(17) ?
C34 C39 N32 119.91(17) ?
O32 N32 O31 124.73(18) ?
O32 N32 C39 117.45(17) ?
O31 N32 C39 117.82(16) ?
O3 Cl1 O1 108.19(14) ?
O3 Cl1 O4 110.78(17) ?
O1 Cl1 O4 109.42(14) ?
O3 Cl1 O2 109.57(15) ?
O1 Cl1 O2 109.88(15) ?
O4 Cl1 O2 109.00(13) ?
N41 C42 C43 179.5(3) ?
C42 C43 H43A 109.5 ?
C42 C43 H43B 109.5 ?
H43A C43 H43B 109.5 ?
C42 C43 H43C 109.5 ?
H43A C43 H43C 109.5 ?
H43B C43 H43C 109.5 ?
N51 C52 C53 179.3(3) ?
C52 C53 H53A 109.5 ?
C52 C53 H53B 109.5 ?
H53A C53 H53B 109.5 ?
C52 C53 H53C 109.5 ?
H53A C53 H53C 109.5 ?
H53B C53 H53C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N31 1.9974(15) y
Cu1 N21 1.9981(15) y
Cu1 N11 2.0127(16) y
Cu1 N1 2.1965(15) y
N1 C31 1.469(2) ?
N1 C21 1.473(2) ?
N1 C11 1.474(2) ?
C11 C12 1.531(3) ?
C11 H11A 0.9900 ?
C11 H11B 0.9900 ?
N11 C13 1.273(2) ?
N11 C12 1.478(2) ?
C13 C14 1.481(3) ?
C13 H13 0.9500 ?
C12 H12A 0.9900 ?
C12 H12B 0.9900 ?
C14 C15 1.394(3) ?
C14 C19 1.401(3) ?
C15 C16 1.384(3) ?
C15 H15 0.9500 ?
C16 C17 1.388(3) ?
C16 H16 0.9500 ?
C17 C18 1.384(3) ?
C17 H17 0.9500 ?
C18 C19 1.378(3) ?
C18 H18 0.9500 ?
C19 N12 1.473(2) ?
N12 O12 1.225(2) ?
N12 O11 1.227(2) ?
C21 C22 1.524(3) ?
C21 H21A 0.9900 ?
C21 H21B 0.9900 ?
C22 N21 1.480(2) ?
C22 H22A 0.9900 ?
C22 H22B 0.9900 ?
N21 C23 1.273(2) ?
C23 C24 1.477(3) ?
C23 H23 0.9500 ?
C24 C25 1.390(3) ?
C24 C29 1.402(3) ?
C25 C26 1.382(3) ?
C25 H25 0.9500 ?
C26 C27 1.389(3) ?
C26 H26 0.9500 ?
C27 C28 1.384(3) ?
C27 H27 0.9500 ?
C28 C29 1.377(3) ?
C28 H28 0.9500 ?
C29 N22 1.463(2) ?
N22 O22 1.222(2) ?
N22 O21 1.233(2) ?
C31 C32 1.531(3) ?
C31 H31A 0.9900 ?
C31 H31B 0.9900 ?
C32 N31 1.483(2) ?
C32 H32A 0.9900 ?
C32 H32B 0.9900 ?
N31 C33 1.275(2) ?
C33 C34 1.480(3) ?
C33 H33 0.9500 ?
C34 C35 1.396(3) ?
C34 C39 1.397(3) ?
C35 C36 1.386(3) ?
C35 H35 0.9500 ?
C36 C37 1.388(3) ?
C36 H36 0.9500 ?
C37 C38 1.383(3) ?
C37 H37 0.9500 ?
C38 C39 1.383(3) ?
C38 H38 0.9500 ?
C39 N32 1.466(2) ?
N32 O32 1.220(2) ?
N32 O31 1.229(2) ?
Cl1 O3 1.4273(19) ?
Cl1 O1 1.4333(18) ?
Cl1 O4 1.433(2) ?
Cl1 O2 1.434(2) ?
N41 C42 1.139(3) ?
C42 C43 1.455(4) ?
C43 H43A 0.9800 ?
C43 H43B 0.9800 ?
C43 H43C 0.9800 ?
N51 C52 1.132(3) ?
C52 C53 1.459(4) ?
C53 H53A 0.9800 ?
C53 H53B 0.9800 ?
C53 H53C 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
N31 Cu1 N1 C31 10.20(12)
N21 Cu1 N1 C31 -111.07(12)
N11 Cu1 N1 C31 129.89(12)
N31 Cu1 N1 C21 130.40(12)
N21 Cu1 N1 C21 9.13(11)
N11 Cu1 N1 C21 -109.91(12)
N31 Cu1 N1 C11 -110.18(12)
N21 Cu1 N1 C11 128.54(12)
N11 Cu1 N1 C11 9.50(12)
C31 N1 C11 C12 -148.04(16)
C21 N1 C11 C12 78.21(19)
Cu1 N1 C11 C12 -35.20(17)
N31 Cu1 N11 C13 -82.4(2)
N21 Cu1 N11 C13 114.32(19)
N1 Cu1 N11 C13 -164.35(19)
N31 Cu1 N11 C12 100.63(12)
N21 Cu1 N11 C12 -62.63(13)
N1 Cu1 N11 C12 18.70(12)
C12 N11 C13 C14 -176.99(17)
Cu1 N11 C13 C14 6.3(3)
C13 N11 C12 C11 138.31(18)
Cu1 N11 C12 C11 -44.11(17)
N1 C11 C12 N11 55.0(2)
N11 C13 C14 C15 37.0(3)
N11 C13 C14 C19 -148.68(19)
C19 C14 C15 C16 1.4(3)
C13 C14 C15 C16 176.15(18)
C14 C15 C16 C17 -0.3(3)
C15 C16 C17 C18 -0.7(3)
C16 C17 C18 C19 0.6(3)
C17 C18 C19 C14 0.6(3)
C17 C18 C19 N12 176.77(17)
C15 C14 C19 C18 -1.6(3)
C13 C14 C19 C18 -176.11(18)
C15 C14 C19 N12 -177.65(17)
C13 C14 C19 N12 7.8(3)
C18 C19 N12 O12 37.8(3)
C14 C19 N12 O12 -145.90(18)
C18 C19 N12 O11 -141.16(19)
C14 C19 N12 O11 35.2(3)
C31 N1 C21 C22 80.34(19)
C11 N1 C21 C22 -145.74(16)
Cu1 N1 C21 C22 -32.61(17)
N1 C21 C22 N21 49.7(2)
C21 C22 N21 C23 138.70(17)
C21 C22 N21 Cu1 -39.54(18)
N31 Cu1 N21 C23 116.97(17)
N11 Cu1 N21 C23 -80.04(18)
N1 Cu1 N21 C23 -161.38(18)
N31 Cu1 N21 C22 -65.18(13)
N11 Cu1 N21 C22 97.81(12)
N1 Cu1 N21 C22 16.47(12)
C22 N21 C23 C24 177.98(16)
Cu1 N21 C23 C24 -4.3(3)
N21 C23 C24 C25 48.3(3)
N21 C23 C24 C29 -132.75(19)
C29 C24 C25 C26 2.1(3)
C23 C24 C25 C26 -178.89(18)
C24 C25 C26 C27 -0.5(3)
C25 C26 C27 C28 -1.8(3)
C26 C27 C28 C29 2.5(3)
C27 C28 C29 C24 -0.9(3)
C27 C28 C29 N22 175.30(18)
C25 C24 C29 C28 -1.4(3)
C23 C24 C29 C28 179.61(17)
C25 C24 C29 N22 -177.46(17)
C23 C24 C29 N22 3.6(3)
C28 C29 N22 O22 24.8(3)
C24 C29 N22 O22 -158.90(18)
C28 C29 N22 O21 -154.27(18)
C24 C29 N22 O21 22.0(3)
C21 N1 C31 C32 -148.52(16)
C11 N1 C31 C32 78.1(2)
Cu1 N1 C31 C32 -35.00(17)
N1 C31 C32 N31 53.3(2)
C31 C32 N31 C33 143.03(17)
C31 C32 N31 Cu1 -41.54(17)
N21 Cu1 N31 C33 -87.46(19)
N11 Cu1 N31 C33 109.68(19)
N1 Cu1 N31 C33 -168.75(19)
N21 Cu1 N31 C32 98.31(12)
N11 Cu1 N31 C32 -64.55(13)
N1 Cu1 N31 C32 17.01(12)
C32 N31 C33 C34 -178.37(16)
Cu1 N31 C33 C34 7.8(3)
N31 C33 C34 C35 36.1(3)
N31 C33 C34 C39 -149.65(18)
C39 C34 C35 C36 1.6(3)
C33 C34 C35 C36 176.17(18)
C34 C35 C36 C37 -0.6(3)
C35 C36 C37 C38 -0.9(3)
C36 C37 C38 C39 1.3(3)
C37 C38 C39 C34 -0.2(3)
C37 C38 C39 N32 177.02(17)
C35 C34 C39 C38 -1.2(3)
C33 C34 C39 C38 -175.68(17)
C35 C34 C39 N32 -178.33(17)
C33 C34 C39 N32 7.2(3)
C38 C39 N32 O32 38.4(2)
C34 C39 N32 O32 -144.24(18)
C38 C39 N32 O31 -141.33(18)
C34 C39 N32 O31 36.0(3)
