#------------------------------------------------------------------------------
#$Date: 2019-11-22 21:44:48 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231374 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/65/4516549.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_4516549
loop_
_publ_author_name
'Carlotto, Silvia'
'Casarin, Maurizio'
'Lanza, Arianna'
'Nestola, Fabrizio'
'Pandolfo, Luciano'
'Pettinari, Claudio'
'Scatena, Rebecca'
_publ_section_title
;
 Reaction of Copper(II) Chloroacetate with Pyrazole. Synthesis of a
 One-Dimensional Coordination Polymer and Unexpected Dehydrochlorination
 Reaction
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5910
_journal_paper_doi               10.1021/acs.cgd.5b01365
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         '(C8 H12 Cl4 Cu2 O10), 2.5 (H2 O)'
_chemical_formula_sum            'C8 H17 Cl4 Cu2 O12.5'
_chemical_formula_weight         582.095
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                65.155(3)
_cell_angle_beta                 76.631(2)
_cell_angle_gamma                88.938(2)
_cell_formula_units_Z            4
_cell_length_a                   11.3022(3)
_cell_length_b                   13.1824(4)
_cell_length_c                   15.4119(4)
_cell_measurement_reflns_used    22387
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.7730
_cell_measurement_theta_min      1.7220
_cell_volume                     2019.18(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Sir 92'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 200/300K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source, Pilatus 200/300K'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55602
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.094
_diffrn_reflns_theta_min         1.709
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.690
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         13028
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0387P)²+0.8720P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9545
_reflns_number_total             13028
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b01365_si_001.cif
_cod_data_source_block           1
_cod_database_code               4516549
_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.
;
_shelx_estimated_absorpt_t_min   0.454
_shelx_estimated_absorpt_t_max   0.773
_shelxl_version_number           2014-7
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
Cu1 Cu 0.98493(2) 0.03952(2) 0.90932(2) 0.02549(6) Uani 1 1 d . .
Cu2 Cu 0.48425(2) 0.54098(2) 0.06696(2) 0.02516(6) Uani 1 1 d . .
Cu3 Cu 0.93668(3) 0.91938(2) 0.49575(2) 0.03336(7) Uani 1 1 d . .
Cu4 Cu 0.60143(2) 0.48774(2) 0.53070(2) 0.03247(7) Uani 1 1 d . .
O1 O 0.7562(4) 0.2829(4) 0.8010(3) 0.164(2) Uani 1 1 d . .
O2 O 0.0558(3) 0.6295(3) 0.5054(3) 0.1167(12) Uani 1 1 d . .
O3 O 0.2283(2) 0.3984(2) 0.32171(18) 0.0818(8) Uani 1 1 d . .
O4 O 0.0118(4) 0.5077(4) 0.2962(4) 0.1712(19) Uani 1 1 d . .
O5 O 0.9224(3) 0.6730(2) 0.3597(2) 0.0991(9) Uani 1 1 d . .
O10 O 0.9695(2) 0.10836(15) 0.76008(12) 0.0497(5) Uani 1 1 d D .
H10A H 1.002(2) 0.0673(12) 0.7227(12) 0.060 Uiso 1 1 d D U
H10B H 1.009(2) 0.1828(7) 0.7210(14) 0.060 Uiso 1 1 d D U
O11 O 0.88338(15) -0.10184(13) 0.95913(11) 0.0345(3) Uani 1 1 d . .
O12 O 1.09081(15) 0.16974(13) 0.88721(11) 0.0356(4) Uani 1 1 d . .
O13 O 0.84096(15) 0.10542(14) 0.95826(13) 0.0386(4) Uani 1 1 d . .
O14 O 1.13171(15) -0.03927(14) 0.88906(13) 0.0390(4) Uani 1 1 d . .
O20 O 0.45285(19) 0.60890(17) 0.17316(14) 0.0491(5) Uani 1 1 d D .
H20A H 0.4628(19) 0.5641(19) 0.2382(6) 0.059 Uiso 1 1 d D U
H20B H 0.3810(13) 0.6463(17) 0.1834(14) 0.059 Uiso 1 1 d D U
O21 O 0.64885(14) 0.49623(14) 0.07442(12) 0.0339(3) Uani 1 1 d . .
O22 O 0.32197(14) 0.57076(14) 0.04020(12) 0.0337(3) Uani 1 1 d . .
O23 O 0.41821(16) 0.38640(14) 0.16279(12) 0.0390(4) Uani 1 1 d . .
O24 O 0.55397(16) 0.68180(13) -0.04935(12) 0.0393(4) Uani 1 1 d . .
O30 O 0.8206(2) 0.7898(2) 0.50009(19) 0.0733(7) Uani 1 1 d D .
H30A H 0.873(2) 0.7632(18) 0.4572(13) 0.088 Uiso 1 1 d D U
H30B H 0.794(3) 0.7243(12) 0.5612(10) 0.088 Uiso 1 1 d D U
O31 O 0.95768(17) 1.02259(13) 0.35573(11) 0.0395(4) Uani 1 1 d . .
O32 O 0.94191(17) 0.83879(14) 0.63503(11) 0.0401(4) Uani 1 1 d . .
O33 O 1.0954(2) 0.86445(16) 0.45912(14) 0.0514(5) Uani 1 1 d . .
O34 O 0.79891(18) 0.99857(16) 0.53433(14) 0.0520(5) Uani 1 1 d . .
O40 O 0.76263(19) 0.4638(2) 0.58017(19) 0.0725(7) Uani 1 1 d D .
H40A H 0.8319(14) 0.4288(18) 0.5598(16) 0.087 Uiso 1 1 d D U
H40B H 0.784(2) 0.4855(18) 0.6269(12) 0.087 Uiso 1 1 d D U
O41 O 0.52022(16) 0.55913(16) 0.61543(13) 0.0448(4) Uani 1 1 d . .
O42 O 0.64986(16) 0.41721(15) 0.43853(13) 0.0418(4) Uani 1 1 d . .
O43 O 0.65565(18) 0.63852(16) 0.42168(14) 0.0504(5) Uani 1 1 d . .
O44 O 0.51467(18) 0.34305(16) 0.63111(14) 0.0521(5) Uani 1 1 d . .
Cl11 Cl 1.23344(7) 0.38267(5) 0.80918(5) 0.04802(16) Uani 1 1 d . .
Cl12 Cl 0.67528(7) 0.14788(7) 1.18918(6) 0.05924(19) Uani 1 1 d . .
Cl21 Cl 0.07444(5) 0.63086(6) 0.03397(5) 0.04579(15) Uani 1 1 d . .
Cl22 Cl 0.67813(8) 0.90336(6) -0.17946(6) 0.0647(2) Uani 1 1 d . .
Cl31 Cl 0.91751(7) 0.67303(5) 0.83477(4) 0.04663(15) Uani 1 1 d . .
Cl32 Cl 0.56047(9) 1.08191(9) 0.56276(9) 0.0897(3) Uani 1 1 d . .
Cl41 Cl 0.77615(7) 0.30466(7) 0.32240(5) 0.05818(19) Uani 1 1 d . .
Cl42 Cl 0.43458(9) 0.13671(7) 0.80670(7) 0.0757(3) Uani 1 1 d . .
C11 C 1.13468(19) 0.17436(17) 0.95296(16) 0.0290(4) Uani 1 1 d . .
C12 C 1.2199(2) 0.27495(19) 0.92917(17) 0.0352(5) Uani 1 1 d . .
H12A H 1.3001 0.2505 0.9357 0.042 Uiso 1 1 calc R U
H12B H 1.1902 0.3052 0.9769 0.042 Uiso 1 1 calc R U
C13 C 0.8123(2) 0.09140(17) 1.04687(17) 0.0322(5) Uani 1 1 d . .
C14 C 0.6973(2) 0.1432(2) 1.07330(19) 0.0396(5) Uani 1 1 d . .
H14A H 0.6277 0.1004 1.0743 0.048 Uiso 1 1 calc R U
H14B H 0.7007 0.2190 1.0226 0.048 Uiso 1 1 calc R U
C21 C 0.28993(18) 0.54846(16) -0.02290(15) 0.0263(4) Uani 1 1 d . .
C22 C 0.16579(19) 0.57696(19) -0.04341(17) 0.0323(4) Uani 1 1 d . .
H22A H 0.1225 0.5098 -0.0360 0.039 Uiso 1 1 calc R U
H22B H 0.1773 0.6317 -0.1114 0.039 Uiso 1 1 calc R U
C23 C 0.58783(19) 0.69085(18) -0.13532(17) 0.0326(5) Uani 1 1 d . .
C24 C 0.6401(2) 0.8036(2) -0.21854(18) 0.0415(6) Uani 1 1 d . .
H24A H 0.5812 0.8328 -0.2578 0.050 Uiso 1 1 calc R U
H24B H 0.7128 0.7930 -0.2607 0.050 Uiso 1 1 calc R U
C31 C 0.9894(2) 0.88049(18) 0.67966(15) 0.0313(4) Uani 1 1 d . .
C32 C 0.9850(2) 0.81158(19) 0.78743(15) 0.0352(5) Uani 1 1 d . .
H32A H 0.9393 0.8488 0.8253 0.042 Uiso 1 1 calc R U
H32B H 1.0675 0.8086 0.7961 0.042 Uiso 1 1 calc R U
C33 C 0.8070(3) 1.0839(2) 0.54856(17) 0.0463(7) Uani 1 1 d . .
C34 C 0.6919(3) 1.1331(3) 0.5797(2) 0.0579(8) Uani 1 1 d . .
H34A H 0.7030 1.2140 0.5423 0.069 Uiso 1 1 calc R U
H34B H 0.6793 1.1168 0.6489 0.069 Uiso 1 1 calc R U
C41 C 0.5833(2) 0.40589(19) 0.38861(16) 0.0339(5) Uani 1 1 d . .
C42 C 0.6251(2) 0.3430(2) 0.32594(18) 0.0427(6) Uani 1 1 d . .
H42A H 0.6191 0.3896 0.2591 0.051 Uiso 1 1 calc R U
H42B H 0.5704 0.2757 0.3513 0.051 Uiso 1 1 calc R U
C43 C 0.4105(2) 0.3094(2) 0.63507(18) 0.0420(6) Uani 1 1 d . .
C44 C 0.3558(3) 0.1939(2) 0.7134(2) 0.0517(7) Uani 1 1 d . .
H44A H 0.3558 0.1436 0.6821 0.062 Uiso 1 1 calc R U
H44B H 0.2716 0.1988 0.7431 0.062 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'
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
O11 Cu1 O12 168.23(7) . .
O11 Cu1 O14 89.36(7) . .
O12 Cu1 O14 89.34(7) . .
O11 Cu1 O13 89.02(7) . .
O12 Cu1 O13 89.84(7) . .
O14 Cu1 O13 168.07(7) . .
O11 Cu1 O10 98.19(7) . .
O12 Cu1 O10 93.59(7) . .
O14 Cu1 O10 96.35(8) . .
O13 Cu1 O10 95.58(8) . .
O11 Cu1 Cu1 84.46(5) . 2_757
O12 Cu1 Cu1 83.77(5) . 2_757
O14 Cu1 Cu1 82.29(5) . 2_757
O13 Cu1 Cu1 85.79(5) . 2_757
O10 Cu1 Cu1 177.03(6) . 2_757
O21 Cu2 O22 167.81(7) . .
O21 Cu2 O24 89.94(7) . .
O22 Cu2 O24 89.51(7) . .
O21 Cu2 O23 88.93(7) . .
O22 Cu2 O23 89.04(7) . .
O24 Cu2 O23 167.80(7) . .
O21 Cu2 O20 98.72(7) . .
O22 Cu2 O20 93.43(7) . .
O24 Cu2 O20 96.87(8) . .
O23 Cu2 O20 95.31(8) . .
O21 Cu2 Cu2 83.35(5) . 2_665
O22 Cu2 Cu2 84.50(5) . 2_665
O24 Cu2 Cu2 82.86(5) . 2_665
O23 Cu2 Cu2 84.94(5) . 2_665
O20 Cu2 Cu2 177.91(6) . 2_665
O31 Cu3 O32 167.77(7) . .
O31 Cu3 O33 88.40(8) . .
O32 Cu3 O33 88.39(8) . .
O31 Cu3 O34 90.94(8) . .
O32 Cu3 O34 89.73(8) . .
O33 Cu3 O34 167.88(9) . .
O31 Cu3 O30 97.84(9) . .
O32 Cu3 O30 94.30(9) . .
O33 Cu3 O30 98.31(10) . .
O34 Cu3 O30 93.77(10) . .
O31 Cu3 Cu3 85.21(5) . 2_776
O32 Cu3 Cu3 82.81(5) . 2_776
O33 Cu3 Cu3 86.38(7) . 2_776
O34 Cu3 Cu3 81.51(7) . 2_776
O30 Cu3 Cu3 174.45(7) . 2_776
O44 Cu4 O41 88.79(8) . .
O44 Cu4 O43 167.95(9) . .
O41 Cu4 O43 89.14(8) . .
O44 Cu4 O42 88.71(8) . .
O41 Cu4 O42 168.05(7) . .
O43 Cu4 O42 90.88(8) . .
O44 Cu4 O40 95.54(10) . .
O41 Cu4 O40 95.83(8) . .
O43 Cu4 O40 96.48(10) . .
O42 Cu4 O40 96.04(8) . .
O44 Cu4 Cu4 83.32(6) . 2_666
O41 Cu4 Cu4 85.16(5) . 2_666
O43 Cu4 Cu4 84.67(6) . 2_666
O42 Cu4 Cu4 82.95(5) . 2_666
O40 Cu4 Cu4 178.48(8) . 2_666
Cu1 O10 H10A 116.3(14) . .
Cu1 O10 H10B 113.4(15) . .
H10A O10 H10B 104.46(15) . .
C11 O11 Cu1 122.29(14) 2_757 .
C11 O12 Cu1 122.74(14) . .
C13 O13 Cu1 120.55(15) . .
C13 O14 Cu1 125.12(15) 2_757 .
Cu2 O20 H20A 119.5(15) . .
Cu2 O20 H20B 120.9(14) . .
H20A O20 H20B 104.48(15) . .
C21 O21 Cu2 123.61(14) 2_665 .
C21 O22 Cu2 121.66(14) . .
C23 O23 Cu2 121.27(14) 2_665 .
C23 O24 Cu2 124.48(15) . .
Cu3 O30 H30A 102.4(19) . .
Cu3 O30 H30B 118(2) . .
H30A O30 H30B 104.45(15) . .
C31 O31 Cu3 121.16(14) 2_776 .
C31 O32 Cu3 124.05(14) . .
C33 O33 Cu3 119.93(17) 2_776 .
C33 O34 Cu3 126.0(2) . .
Cu4 O40 H40A 127.0(14) . .
Cu4 O40 H40B 128.5(14) . .
H40A O40 H40B 104.52(15) . .
C41 O41 Cu4 121.37(16) 2_666 .
C41 O42 Cu4 123.82(15) . .
C43 O43 Cu4 121.78(17) 2_666 .
C43 O44 Cu4 124.01(18) . .
O12 C11 O11 126.71(19) . 2_757
O12 C11 C12 119.72(19) . .
O11 C11 C12 113.57(19) 2_757 .
C11 C12 Cl11 113.39(16) . .
C11 C12 H12A 108.9 . .
Cl11 C12 H12A 108.9 . .
C11 C12 H12B 108.9 . .
Cl11 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
O14 C13 O13 126.2(2) 2_757 .
O14 C13 C14 119.9(2) 2_757 .
O13 C13 C14 113.9(2) . .
C13 C14 Cl12 113.13(18) . .
C13 C14 H14A 109.0 . .
Cl12 C14 H14A 109.0 . .
C13 C14 H14B 109.0 . .
Cl12 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
O22 C21 O21 126.85(19) . 2_665
O22 C21 C22 119.60(19) . .
O21 C21 C22 113.56(18) 2_665 .
C21 C22 Cl21 114.21(16) . .
C21 C22 H22A 108.7 . .
Cl21 C22 H22A 108.7 . .
C21 C22 H22B 108.7 . .
Cl21 C22 H22B 108.7 . .
H22A C22 H22B 107.6 . .
O24 C23 O23 126.4(2) . 2_665
O24 C23 C24 119.6(2) . .
O23 C23 C24 114.0(2) 2_665 .
C23 C24 Cl22 114.13(19) . .
C23 C24 H24A 108.7 . .
Cl22 C24 H24A 108.7 . .
C23 C24 H24B 108.7 . .
Cl22 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
O32 C31 O31 126.64(19) . 2_776
O32 C31 C32 119.4(2) . .
O31 C31 C32 114.0(2) 2_776 .
C31 C32 Cl31 113.62(17) . .
C31 C32 H32A 108.8 . .
Cl31 C32 H32A 108.8 . .
C31 C32 H32B 108.8 . .
Cl31 C32 H32B 108.8 . .
H32A C32 H32B 107.7 . .
O34 C33 O33 126.2(3) . 2_776
O34 C33 C34 119.4(3) . .
O33 C33 C34 114.5(3) 2_776 .
C33 C34 Cl32 113.8(2) . .
C33 C34 H34A 108.8 . .
Cl32 C34 H34A 108.8 . .
C33 C34 H34B 108.8 . .
Cl32 C34 H34B 108.8 . .
H34A C34 H34B 107.7 . .
O42 C41 O41 126.6(2) . 2_666
O42 C41 C42 119.7(2) . .
O41 C41 C42 113.7(2) 2_666 .
C41 C42 Cl41 113.96(19) . .
C41 C42 H42A 108.8 . .
Cl41 C42 H42A 108.8 . .
C41 C42 H42B 108.8 . .
Cl41 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
O44 C43 O43 126.2(2) . 2_666
O44 C43 C44 118.9(3) . .
O43 C43 C44 114.9(2) 2_666 .
C43 C44 Cl42 113.3(2) . .
C43 C44 H44A 108.9 . .
Cl42 C44 H44A 108.9 . .
C43 C44 H44B 108.9 . .
Cl42 C44 H44B 108.9 . .
H44A C44 H44B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O11 1.9618(15) .
Cu1 O12 1.9725(15) .
Cu1 O14 1.9742(16) .
Cu1 O13 1.9753(16) .
Cu1 O10 2.1375(17) .
Cu1 Cu1 2.6447(5) 2_757
Cu2 O21 1.9553(15) .
Cu2 O22 1.9685(15) .
Cu2 O24 1.9710(15) .
Cu2 O23 1.9769(16) .
Cu2 O20 2.1348(17) .
Cu2 Cu2 2.6598(5) 2_665
Cu3 O31 1.9678(15) .
Cu3 O32 1.9698(15) .
Cu3 O33 1.9719(19) .
Cu3 O34 1.9751(19) .
Cu3 O30 2.142(2) .
Cu3 Cu3 2.6491(6) 2_776
Cu4 O44 1.9701(18) .
Cu4 O41 1.9697(17) .
Cu4 O43 1.9779(19) .
Cu4 O42 1.9783(16) .
Cu4 O40 2.102(2) .
Cu4 Cu4 2.6410(6) 2_666
O10 H10A 0.9583(10) .
O10 H10B 0.9582(10) .
O11 C11 1.258(3) 2_757
O12 C11 1.250(3) .
O13 C13 1.261(3) .
O14 C13 1.245(3) 2_757
O20 H20A 0.9581(10) .
O20 H20B 0.9582(10) .
O21 C21 1.257(3) 2_665
O22 C21 1.253(3) .
O23 C23 1.265(3) 2_665
O24 C23 1.245(3) .
O30 H30A 0.9583(10) .
O30 H30B 0.9584(10) .
O31 C31 1.257(3) 2_776
O32 C31 1.250(3) .
O33 C33 1.262(4) 2_776
O34 C33 1.242(3) .
O40 H40A 0.9580(10) .
O40 H40B 0.9580(10) .
O41 C41 1.255(3) 2_666
O42 C41 1.245(3) .
O43 C43 1.255(3) 2_666
O44 C43 1.245(3) .
Cl11 C12 1.769(2) .
Cl12 C14 1.772(3) .
Cl21 C22 1.763(2) .
Cl22 C24 1.756(3) .
Cl31 C32 1.768(2) .
Cl32 C34 1.759(4) .
Cl41 C42 1.767(3) .
Cl42 C44 1.757(3) .
C11 O11 1.258(3) 2_757
C11 C12 1.515(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O14 1.245(3) 2_757
C13 C14 1.510(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C21 O21 1.257(3) 2_665
C21 C22 1.515(3) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 O23 1.265(3) 2_665
C23 C24 1.511(3) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C31 O31 1.257(3) 2_776
C31 C32 1.510(3) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 O33 1.262(4) 2_776
C33 C34 1.512(4) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C41 O41 1.255(3) 2_666
C41 C42 1.513(3) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 O43 1.255(3) 2_666
C43 C44 1.518(3) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
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
_geom_hbond_site_symmetry_A
O10 H10A O31 0.9583(10) 2.000(5) 2.950(3) 171(2) 2_766
O10 H10B O5 0.9582(10) 1.840(4) 2.797(3) 176(3) 2_766
O20 H20A O41 0.9581(10) 2.208(5) 3.160(3) 172(2) 2_666
O20 H20B O1 0.9582(10) 1.816(4) 2.774(4) 178(2) 2_666
O30 H30A O5 0.9583(10) 2.252(14) 3.156(4) 157(3) .
O30 H30B O3 0.9584(10) 1.813(7) 2.762(4) 170(3) 2_666
O40 H40A O2 0.9580(10) 1.799(7) 2.735(4) 165(2) 2_666
O40 H40B O3 0.9580(10) 1.987(13) 2.826(3) 145.1(19) 2_666
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_1
_geom_torsion_site_symmetry_4
Cu1 O12 C11 O11 -2.2(3) . 2_757
Cu1 O12 C11 C12 177.27(15) . .
O12 C11 C12 Cl11 6.2(3) . .
O11 C11 C12 Cl11 -174.26(16) 2_757 .
Cu1 O13 C13 O14 1.2(3) . 2_757
Cu1 O13 C13 C14 -177.69(14) . .
O14 C13 C14 Cl12 13.0(3) 2_757 .
O13 C13 C14 Cl12 -167.95(16) . .
Cu2 O22 C21 O21 1.8(3) . 2_665
Cu2 O22 C21 C22 -177.74(14) . .
O22 C21 C22 Cl21 -4.5(3) . .
O21 C21 C22 Cl21 175.89(15) 2_665 .
Cu2 O24 C23 O23 1.2(3) . 2_665
Cu2 O24 C23 C24 -179.90(15) . .
O24 C23 C24 Cl22 13.5(3) . .
O23 C23 C24 Cl22 -167.51(17) 2_665 .
Cu3 O32 C31 O31 -1.2(4) . 2_776
Cu3 O32 C31 C32 178.36(15) . .
O32 C31 C32 Cl31 3.5(3) . .
O31 C31 C32 Cl31 -176.89(17) 2_776 .
Cu3 O34 C33 O33 0.1(4) . 2_776
Cu3 O34 C33 C34 -178.88(17) . .
O34 C33 C34 Cl32 -14.9(3) . .
O33 C33 C34 Cl32 166.08(19) 2_776 .
Cu4 O42 C41 O41 3.6(3) . 2_666
Cu4 O42 C41 C42 -175.46(16) . .
O42 C41 C42 Cl41 -6.3(3) . .
O41 C41 C42 Cl41 174.55(18) 2_666 .
Cu4 O44 C43 O43 -1.3(4) . 2_666
Cu4 O44 C43 C44 177.28(17) . .
O44 C43 C44 Cl42 14.3(3) . .
O43 C43 C44 Cl42 -167.02(19) 2_666 .
