#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/78/2007844.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_2007844
loop_
_publ_author_name
'Kojima, Yoshitane'
'Seki, Yoshio'
'Yasuda, Showji'
'Hirotsu,  Ken'
'Miyake, Hiroyuki'
_publ_section_title
;
 A Copper(II) Complex of a Structurally Reinforced Chiral 14-Membered
 Aza-Macrocycle
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1602
_journal_page_last               1604
_journal_paper_doi               10.1107/S0108270198002637
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu Cl (C20 H42 N4)] Cl O4, H2 O1'
_chemical_formula_moiety         'C20 H42 Cl Cu N4 1+ , Cl O4 1-, H2 O'
_chemical_formula_sum            'C20 H44 Cl2 Cu N4 O5'
_chemical_formula_weight         555.04
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 105.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.650(4)
_cell_length_b                   14.309(6)
_cell_length_c                   11.042(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     1314.9(9)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku Corporation, 1988)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SIR88 (Burla et al., 1989) and DIRDIF94 (Beurskens et al., 1994)'
_diffrn_ambient_temperature      150.0
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4208
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        2.51
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             590.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.367
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3414
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/su_max          0.0110
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.00063|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          3170
_reflns_number_total             3979
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            oa1052.cif
_cod_data_source_block           oa1052
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.00063|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~) + 0.00063|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1314.9(8)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C20 H44 Cl2 Cu N4 O5 '
_cod_database_code               2007844
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 -0.40238(5) -0.2330(6) -0.73383(4) 0.02358(9) Uani . 1.00 . . Cu
Cl1 -0.17150(10) -0.1910(6) -0.81537(9) 0.0349(2) Uani . 1.00 . . Cl
Cl2 -0.67420(10) -0.2024(6) -1.37035(10) 0.0367(2) Uani . 1.00 . . Cl
O1 -0.7686(6) -0.2685(7) -1.4586(5) 0.088(2) Uani . 1.00 . . O
O2 -0.5598(5) -0.2571(7) -1.2783(4) 0.076(2) Uani . 1.00 . . O
O3 -0.7738(6) -0.1514(7) -1.3122(4) 0.074(2) Uani . 1.00 . . O
O4 -0.5964(6) -0.1416(7) -1.4372(5) 0.0730(10) Uani . 1.00 . . O
O5 -0.7984(4) -0.1932(8) -0.7201(3) 0.0760(10) Uani . 1.00 . . O
N3 -0.4736(4) -0.3457(7) -0.8486(3) 0.0255(7) Uani . 1.00 . . N
N6 -0.3388(4) -0.3486(7) -0.6224(3) 0.0245(7) Uani . 1.00 . . N
N9 -0.3353(4) -0.1632(7) -0.5711(3) 0.0267(7) Uani . 1.00 . . N
N13 -0.5496(4) -0.1339(7) -0.8304(3) 0.0274(7) Uani . 1.00 . . N
C1 -0.4900(5) -0.4025(7) -0.6438(3) 0.0284(9) Uani . 1.00 . . C
C2 -0.5834(4) -0.3936(7) -0.7853(3) 0.0252(8) Uani . 1.00 . . C
C4 -0.3236(4) -0.4012(7) -0.8281(4) 0.0275(8) Uani . 1.00 . . C
C5 -0.2339(5) -0.3981(7) -0.6867(4) 0.0286(9) Uani . 1.00 . . C
C7 -0.2622(5) -0.3194(7) -0.4890(3) 0.0264(8) Uani . 1.00 . . C
C8 -0.2026(4) -0.2193(7) -0.4928(3) 0.0287(8) Uani . 1.00 . . C
C10 -0.2943(5) -0.0642(7) -0.5846(4) 0.0309(9) Uani . 1.00 . . C
C11 -0.4363(5) -0.0110(7) -0.6655(4) 0.0337(10) Uani . 1.00 . . C
C12 -0.4820(5) -0.0390(7) -0.8059(4) 0.0302(8) Uani . 1.00 . . C
C14 -0.6072(5) -0.1511(7) -0.9683(4) 0.0339(9) Uani . 1.00 . . C
C15 -0.6736(5) -0.2480(7) -1.0044(3) 0.0310(9) Uani . 1.00 . . C
C16 -0.5452(5) -0.3238(7) -0.9831(4) 0.0306(9) Uani . 1.00 . . C
C17 -0.6495(5) -0.4876(7) -0.8433(4) 0.0288(9) Uani . 1.00 . . C
C18 -0.7817(5) -0.5292(7) -0.7926(4) 0.0340(10) Uani . 1.00 . . C
C19 -0.8332(7) -0.6233(7) -0.8529(5) 0.0510(10) Uani . 1.00 . . C
C20 -0.9243(8) -0.4673(8) -0.8100(10) 0.105(3) Uani . 1.00 . . C
C21 -0.1309(5) -0.3859(7) -0.4151(3) 0.0274(8) Uani . 1.00 . . C
C22 -0.0660(4) -0.3639(7) -0.2746(4) 0.0294(8) Uani . 1.00 . . C
C23 0.0826(5) -0.4224(7) -0.2183(4) 0.0370(10) Uani . 1.00 . . C
C24 -0.1896(5) -0.3796(7) -0.2014(4) 0.0430(10) Uani . 1.00 . . C
H1A -0.4674 -0.4677 -0.6205 0.0339 Uiso . 1.00 . . H
H1B -0.5530 -0.3789 -0.5903 0.0339 Uiso . 1.00 . . H
H2 -0.6749 -0.3552 -0.7900 0.0300 Uiso . 1.00 . . H
H4A -0.3467 -0.4647 -0.8542 0.0310 Uiso . 1.00 . . H
H4B -0.2577 -0.3752 -0.8775 0.0310 Uiso . 1.00 . . H
H5A -0.1323 -0.3637 -0.6714 0.0319 Uiso . 1.00 . . H
H5B -0.2084 -0.4584 -0.6503 0.0319 Uiso . 1.00 . . H
H7 -0.3450 -0.3187 -0.4483 0.0293 Uiso . 1.00 . . H
H8A -0.1119 -0.2186 -0.5268 0.0337 Uiso . 1.00 . . H
H8B -0.1680 -0.1953 -0.4083 0.0337 Uiso . 1.00 . . H
H9 -0.4205 -0.1657 -0.5314 0.0320 Uiso . 1.00 . . H
H10A -0.2532 -0.0350 -0.5019 0.0393 Uiso . 1.00 . . H
H10B -0.2077 -0.0596 -0.6247 0.0393 Uiso . 1.00 . . H
H11A -0.5293 -0.0240 -0.6295 0.0444 Uiso . 1.00 . . H
H11B -0.4200 0.0560 -0.6529 0.0444 Uiso . 1.00 . . H
H12A -0.3874 -0.0341 -0.8334 0.0368 Uiso . 1.00 . . H
H12B -0.5591 0.0061 -0.8537 0.0368 Uiso . 1.00 . . H
H13 -0.6443 -0.1346 -0.8009 0.0334 Uiso . 1.00 . . H
H14A -0.6881 -0.1060 -1.0061 0.0366 Uiso . 1.00 . . H
H14B -0.5182 -0.1419 -1.0041 0.0366 Uiso . 1.00 . . H
H15A -0.7447 -0.2623 -0.9549 0.0380 Uiso . 1.00 . . H
H15B -0.7346 -0.2470 -1.0917 0.0380 Uiso . 1.00 . . H
H16A -0.4592 -0.3047 -1.0201 0.0356 Uiso . 1.00 . . H
H16B -0.5897 -0.3807 -1.0287 0.0356 Uiso . 1.00 . . H
H17A -0.6892 -0.4778 -0.9329 0.0327 Uiso . 1.00 . . H
H17B -0.5592 -0.5298 -0.8303 0.0327 Uiso . 1.00 . . H
H18 -0.7349 -0.5392 -0.7033 0.0396 Uiso . 1.00 . . H
H19A -0.9141 -0.6497 -0.8189 0.0574 Uiso . 1.00 . . H
H19B -0.8796 -0.6145 -0.9419 0.0574 Uiso . 1.00 . . H
H19C -0.7459 -0.6648 -0.8402 0.0574 Uiso . 1.00 . . H
H20A -0.8972 -0.4104 -0.7670 0.1091 Uiso . 1.00 . . H
H20B -0.9726 -0.4574 -0.8962 0.1091 Uiso . 1.00 . . H
H20C -1.0027 -0.4990 -0.7749 0.1091 Uiso . 1.00 . . H
H21A -0.1752 -0.4482 -0.4229 0.0333 Uiso . 1.00 . . H
H21B -0.0440 -0.3852 -0.4523 0.0333 Uiso . 1.00 . . H
H22 -0.0360 -0.2992 -0.2660 0.0318 Uiso . 1.00 . . H
H23A 0.0527 -0.4881 -0.2232 0.0435 Uiso . 1.00 . . H
H23B 0.1621 -0.4128 -0.2581 0.0435 Uiso . 1.00 . . H
H23C 0.1236 -0.4086 -0.1290 0.0435 Uiso . 1.00 . . H
H24A -0.1445 -0.3661 -0.1141 0.0489 Uiso . 1.00 . . H
H24B -0.2819 -0.3416 -0.2330 0.0489 Uiso . 1.00 . . H
H24C -0.2230 -0.4441 -0.2085 0.0489 Uiso . 1.00 . . H
H25 -0.7530 -0.1935 -0.6248 0.0508 Uiso . 1.00 . . H
H26 -0.8940 -0.2309 -0.7321 0.0508 Uiso . 1.00 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_source
Cu Cu 0.320
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C C 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 0 1
-2 -2 1
-1 -2 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
CL1 CU1 N3 1_555 1_555 1_555 95.9(2) yes
CL1 CU1 N6 1_555 1_555 1_555 107.6(2) yes
CL1 CU1 N9 1_555 1_555 1_555 98.1(3) yes
CL1 CU1 N13 1_555 1_555 1_555 95.4(3) yes
N3 CU1 N6 1_555 1_555 1_555 73.7(4) yes
N3 CU1 N9 1_555 1_555 1_555 156.6(5) yes
N3 CU1 N13 1_555 1_555 1_555 100.8(3) yes
N6 CU1 N9 1_555 1_555 1_555 84.2(3) yes
N6 CU1 N13 1_555 1_555 1_555 156.7(2) yes
N9 CU1 N13 1_555 1_555 1_555 96.4(4) yes
O1 CL2 O2 1_555 1_555 1_555 105.9(7) no
O1 CL2 O3 1_555 1_555 1_555 110.1(4) no
O1 CL2 O4 1_555 1_555 1_555 108.1(4) no
O2 CL2 O3 1_555 1_555 1_555 110.3(3) no
O2 CL2 O4 1_555 1_555 1_555 111.5(3) no
O3 CL2 O4 1_555 1_555 1_555 110.7(8) no
H25 O5 H26 1_555 1_555 1_555 102.4(5) no
CU1 N3 C2 1_555 1_555 1_555 101.3(4) no
CU1 N3 C4 1_555 1_555 1_555 103.0(3) no
CU1 N3 C16 1_555 1_555 1_555 115.4(7) no
C2 N3 C4 1_555 1_555 1_555 108.9(7) no
C2 N3 C16 1_555 1_555 1_555 115.0(3) no
C4 N3 C16 1_555 1_555 1_555 112.0(4) no
CU1 N6 C1 1_555 1_555 1_555 104.2(4) no
CU1 N6 C5 1_555 1_555 1_555 101.5(4) no
CU1 N6 C7 1_555 1_555 1_555 109.8(6) no
C1 N6 C5 1_555 1_555 1_555 107.8(6) no
C1 N6 C7 1_555 1_555 1_555 115.8(4) no
C5 N6 C7 1_555 1_555 1_555 116.2(3) no
CU1 N9 C8 1_555 1_555 1_555 104.2(5) no
CU1 N9 C10 1_555 1_555 1_555 114.0(4) no
CU1 N9 H9 1_555 1_555 1_555 108.8(4) no
C8 N9 C10 1_555 1_555 1_555 114.3(5) no
C8 N9 H9 1_555 1_555 1_555 106.6(5) no
C10 N9 H9 1_555 1_555 1_555 108.6(7) no
CU1 N13 C12 1_555 1_555 1_555 113.0(3) no
CU1 N13 C14 1_555 1_555 1_555 114.4(6) no
CU1 N13 H13 1_555 1_555 1_555 106.8(5) no
C12 N13 C14 1_555 1_555 1_555 110.2(6) no
C12 N13 H13 1_555 1_555 1_555 106.2(7) no
C14 N13 H13 1_555 1_555 1_555 105.5(3) no
N6 C1 C2 1_555 1_555 1_555 108.1(5) no
N6 C1 H1A 1_555 1_555 1_555 110.6(5) no
N6 C1 H1B 1_555 1_555 1_555 110.0(7) no
C2 C1 H1A 1_555 1_555 1_555 110.8(7) no
C2 C1 H1B 1_555 1_555 1_555 111.1(4) no
H1A C1 H1B 1_555 1_555 1_555 106.2(6) no
N3 C2 C1 1_555 1_555 1_555 106.6(4) no
N3 C2 C17 1_555 1_555 1_555 114.9(5) no
N3 C2 H2 1_555 1_555 1_555 109.5(8) no
C1 C2 C17 1_555 1_555 1_555 112.4(7) no
C1 C2 H2 1_555 1_555 1_555 107.4(5) no
C17 C2 H2 1_555 1_555 1_555 105.9(4) no
N3 C4 C5 1_555 1_555 1_555 108.4(5) no
N3 C4 H4A 1_555 1_555 1_555 111.1(5) no
N3 C4 H4B 1_555 1_555 1_555 109.6(7) no
C5 C4 H4A 1_555 1_555 1_555 109.7(7) no
C5 C4 H4B 1_555 1_555 1_555 110.5(4) no
H4A C4 H4B 1_555 1_555 1_555 107.6(6) no
N6 C5 C4 1_555 1_555 1_555 107.1(4) no
N6 C5 H5A 1_555 1_555 1_555 108.4(7) no
N6 C5 H5B 1_555 1_555 1_555 109.6(5) no
C4 C5 H5A 1_555 1_555 1_555 111.5(5) no
C4 C5 H5B 1_555 1_555 1_555 113.4(7) no
H5A C5 H5B 1_555 1_555 1_555 106.7(4) no
N6 C7 C8 1_555 1_555 1_555 107.2(5) no
N6 C7 C21 1_555 1_555 1_555 114.4(6) no
N6 C7 H7 1_555 1_555 1_555 106.3(4) no
C8 C7 C21 1_555 1_555 1_555 112.9(4) no
C8 C7 H7 1_555 1_555 1_555 108.0(7) no
C21 C7 H7 1_555 1_555 1_555 107.6(5) no
N9 C8 C7 1_555 1_555 1_555 108.2(4) no
N9 C8 H8A 1_555 1_555 1_555 110.8(5) no
N9 C8 H8B 1_555 1_555 1_555 111.2(7) no
C7 C8 H8A 1_555 1_555 1_555 109.8(7) no
C7 C8 H8B 1_555 1_555 1_555 109.0(6) no
H8A C8 H8B 1_555 1_555 1_555 107.7(4) no
N9 C10 C11 1_555 1_555 1_555 111.3(5) no
N9 C10 H10A 1_555 1_555 1_555 110.6(5) no
N9 C10 H10B 1_555 1_555 1_555 110.4(7) no
C11 C10 H10A 1_555 1_555 1_555 111.4(7) no
C11 C10 H10B 1_555 1_555 1_555 107.4(5) no
H10A C10 H10B 1_555 1_555 1_555 105.4(5) no
C10 C11 C12 1_555 1_555 1_555 114.0(6) no
C10 C11 H11A 1_555 1_555 1_555 106.3(6) no
C10 C11 H11B 1_555 1_555 1_555 110.4(5) no
C12 C11 H11A 1_555 1_555 1_555 109.6(4) no
C12 C11 H11B 1_555 1_555 1_555 112.7(6) no
H11A C11 H11B 1_555 1_555 1_555 103.1(7) no
N13 C12 C11 1_555 1_555 1_555 113.8(6) no
N13 C12 H12A 1_555 1_555 1_555 110.0(7) no
N13 C12 H12B 1_555 1_555 1_555 109.4(4) no
C11 C12 H12A 1_555 1_555 1_555 107.2(4) no
C11 C12 H12B 1_555 1_555 1_555 108.8(7) no
H12A C12 H12B 1_555 1_555 1_555 107.5(7) no
N13 C14 C15 1_555 1_555 1_555 114.8(6) no
N13 C14 H14A 1_555 1_555 1_555 109.5(7) no
N13 C14 H14B 1_555 1_555 1_555 108.4(4) no
C15 C14 H14A 1_555 1_555 1_555 108.8(5) no
C15 C14 H14B 1_555 1_555 1_555 107.8(7) no
H14A C14 H14B 1_555 1_555 1_555 107.3(7) no
C14 C15 C16 1_555 1_555 1_555 113.8(4) no
C14 C15 H15A 1_555 1_555 1_555 107.7(6) no
C14 C15 H15B 1_555 1_555 1_555 108.3(7) no
C16 C15 H15A 1_555 1_555 1_555 108.5(7) no
C16 C15 H15B 1_555 1_555 1_555 110.1(6) no
H15A C15 H15B 1_555 1_555 1_555 108.3(4) no
N3 C16 C15 1_555 1_555 1_555 113.2(5) no
N3 C16 H16A 1_555 1_555 1_555 108.7(3) no
N3 C16 H16B 1_555 1_555 1_555 109.8(8) no
C15 C16 H16A 1_555 1_555 1_555 110.0(7) no
C15 C16 H16B 1_555 1_555 1_555 110.2(4) no
H16A C16 H16B 1_555 1_555 1_555 104.6(6) no
C2 C17 C18 1_555 1_555 1_555 114.9(5) no
C2 C17 H17A 1_555 1_555 1_555 106.8(7) no
C2 C17 H17B 1_555 1_555 1_555 107.0(4) no
C18 C17 H17A 1_555 1_555 1_555 109.9(4) no
C18 C17 H17B 1_555 1_555 1_555 111.0(8) no
H17A C17 H17B 1_555 1_555 1_555 106.8(5) no
C17 C18 C19 1_555 1_555 1_555 110.2(6) no
C17 C18 C20 1_555 1_555 1_555 113.5(8) no
C17 C18 H18 1_555 1_555 1_555 106.5(4) no
C19 C18 C20 1_555 1_555 1_555 109.8(5) no
C19 C18 H18 1_555 1_555 1_555 107.9(8) no
C20 C18 H18 1_555 1_555 1_555 108.7(7) no
C18 C19 H19A 1_555 1_555 1_555 109.7(7) no
C18 C19 H19B 1_555 1_555 1_555 108.9(8) no
C18 C19 H19C 1_555 1_555 1_555 111.6(5) no
H19A C19 H19B 1_555 1_555 1_555 107.7(5) no
H19A C19 H19C 1_555 1_555 1_555 109.7(9) no
H19B C19 H19C 1_555 1_555 1_555 109.2(7) no
C18 C20 H20A 1_555 1_555 1_555 111.5(6) no
C18 C20 H20B 1_555 1_555 1_555 110.0(10) no
C18 C20 H20C 1_555 1_555 1_555 108.2(9) no
H20A C20 H20B 1_555 1_555 1_555 111.0(10) no
H20A C20 H20C 1_555 1_555 1_555 107.0(10) no
H20B C20 H20C 1_555 1_555 1_555 107.8(7) no
C7 C21 C22 1_555 1_555 1_555 115.1(6) no
C7 C21 H21A 1_555 1_555 1_555 107.9(4) no
C7 C21 H21B 1_555 1_555 1_555 108.8(5) no
C22 C21 H21A 1_555 1_555 1_555 107.9(6) no
C22 C21 H21B 1_555 1_555 1_555 108.7(3) no
H21A C21 H21B 1_555 1_555 1_555 108.3(8) no
C21 C22 C23 1_555 1_555 1_555 109.7(5) no
C21 C22 C24 1_555 1_555 1_555 113.0(4) no
C21 C22 H22 1_555 1_555 1_555 108.3(6) no
C23 C22 C24 1_555 1_555 1_555 109.8(5) no
C23 C22 H22 1_555 1_555 1_555 108.4(4) no
C24 C22 H22 1_555 1_555 1_555 107.5(6) no
C22 C23 H23A 1_555 1_555 1_555 109.1(5) no
C22 C23 H23B 1_555 1_555 1_555 112.4(6) no
C22 C23 H23C 1_555 1_555 1_555 109.7(6) no
H23A C23 H23B 1_555 1_555 1_555 109.8(8) no
H23A C23 H23C 1_555 1_555 1_555 105.7(7) no
H23B C23 H23C 1_555 1_555 1_555 109.9(5) no
C22 C24 H24A 1_555 1_555 1_555 110.7(5) no
C22 C24 H24B 1_555 1_555 1_555 111.3(7) no
C22 C24 H24C 1_555 1_555 1_555 109.7(7) no
H24A C24 H24B 1_555 1_555 1_555 109.0(8) no
H24A C24 H24C 1_555 1_555 1_555 107.8(7) no
H24B C24 H24C 1_555 1_555 1_555 108.3(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
CU1 CL1 1_555 1_555 2.478(3) yes
CU1 N3 1_555 1_555 2.040(10) yes
CU1 N6 1_555 1_555 2.050(10) yes
CU1 N9 1_555 1_555 1.998(7) yes
CU1 N13 1_555 1_555 2.006(10) yes
CL2 O1 1_555 1_555 1.441(10) no
CL2 O2 1_555 1_555 1.441(8) no
CL2 O3 1_555 1_555 1.410(8) no
CL2 O4 1_555 1_555 1.423(9) no
N3 C2 1_555 1_555 1.491(8) no
N3 C4 1_555 1_555 1.486(8) no
N3 C16 1_555 1_555 1.478(5) no
N6 C1 1_555 1_555 1.480(8) no
N6 C5 1_555 1_555 1.477(8) no
N6 C7 1_555 1_555 1.501(6) no
N9 C8 1_555 1_555 1.472(8) no
N9 C10 1_555 1_555 1.480(10) no
N13 C12 1_555 1_555 1.470(10) no
N13 C14 1_555 1_555 1.488(6) no
C1 C2 1_555 1_555 1.556(5) no
C2 C17 1_555 1_555 1.530(10) no
C4 C5 1_555 1_555 1.543(5) no
C7 C8 1_555 1_555 1.530(10) no
C7 C21 1_555 1_555 1.535(9) no
C10 C11 1_555 1_555 1.513(8) no
C11 C12 1_555 1_555 1.545(7) no
C14 C15 1_555 1_555 1.510(10) no
C15 C16 1_555 1_555 1.520(10) no
C17 C18 1_555 1_555 1.525(8) no
C18 C19 1_555 1_555 1.510(10) no
C18 C20 1_555 1_555 1.490(10) no
C21 C22 1_555 1_555 1.532(6) no
C22 C23 1_555 1_555 1.518(9) no
C22 C24 1_555 1_555 1.523(7) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
CU1 O5 3.516(4) 1_555 1_555 no
CL1 O5 3.110(4) 1_555 1_655 no
O1 O5 3.027(8) 1_555 1_554 no
O2 C16 3.366(7) 1_555 1_555 no
O2 C15 3.428(7) 1_555 1_555 no
O2 C24 3.545(9) 1_555 1_554 no
O3 C15 3.550(8) 1_555 1_555 no
O4 N9 3.034(7) 1_555 1_554 no
O4 O5 3.222(6) 1_555 1_554 no
O4 C1 3.560(10) 1_555 2_453 no
O5 N13 2.874(7) 1_555 1_555 no
O5 C2 3.600(10) 1_555 1_555 no
C4 C20 3.533(9) 1_555 1_655 no
C5 C20 3.460(10) 1_555 1_655 no
