#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:04:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180528 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/97/7219724.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_7219724
loop_
_publ_author_name
'Zabierowski, Piotr'
'Matoga, Dariusz'
'Nitek, Wojciech'
_publ_section_title
;
 Cobalt(II) and copper(II) supramolecular networks with 1-iminoisoindoline
 asymmetric pincer
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA02063H
_journal_year                    2015
_chemical_formula_moiety         'C28 H39 Cu N4 O13'
_chemical_formula_sum            'C28 H39 Cu N4 O13'
_chemical_formula_weight         703.17
_chemical_name_common            'Compound 3'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-12-17
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-02-13 deposited with the CCDC.
2015-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                110.9190(10)
_cell_angle_beta                 107.1370(10)
_cell_angle_gamma                100.5860(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6680(2)
_cell_length_b                   11.9800(2)
_cell_length_c                   13.5510(2)
_cell_measurement_reflns_used    20895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1599.77(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0863039
_diffrn_orient_matrix_UB_12      0.0151752
_diffrn_orient_matrix_UB_13      0.0553545
_diffrn_orient_matrix_UB_21      -0.0183766
_diffrn_orient_matrix_UB_22      0.0551554
_diffrn_orient_matrix_UB_23      0.0646799
_diffrn_orient_matrix_UB_31      -0.0346164
_diffrn_orient_matrix_UB_32      -0.0751559
_diffrn_orient_matrix_UB_33      0.0113946
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25793
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.791
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       prism
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.46
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    5.621
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7264
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.03
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0340P)²+1.2899P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                6756
_reflns_number_total             7264
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ra02063h2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3086 2015-02-26 13:12:21Z robertas 
;
_cod_database_code               7219724
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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_calc_flag
Cu1 Cu 0.48258(2) 0.34954(2) 0.24614(2) 0.01035(6) Uani 1 d
N4 N 0.56987(11) 0.22811(11) 0.18062(10) 0.0115(2) Uani 1 d
C20 C 0.57273(13) 0.20664(14) 0.07694(13) 0.0137(3) Uani 1 d
H20 H 0.5361 0.2515 0.038 0.016 Uiso 1 calc
C19 C 0.62701(14) 0.12166(14) 0.02476(13) 0.0158(3) Uani 1 d
H19 H 0.6297 0.11 -0.0475 0.019 Uiso 1 calc
C18 C 0.67728(14) 0.05411(14) 0.08061(13) 0.0170(3) Uani 1 d
H18 H 0.7135 -0.006 0.0462 0.02 Uiso 1 calc
C17 C 0.67426(14) 0.07494(14) 0.18728(13) 0.0153(3) Uani 1 d
H17 H 0.7083 0.0295 0.2268 0.018 Uiso 1 calc
C16 C 0.62055(13) 0.16351(13) 0.23518(12) 0.0123(3) Uani 1 d
C15 C 0.62242(14) 0.19950(13) 0.35407(12) 0.0133(3) Uani 1 d
H15A H 0.5406 0.2108 0.3547 0.016 Uiso 1 calc
H15B H 0.6337 0.1312 0.3769 0.016 Uiso 1 calc
N3 N 0.72546(11) 0.31623(11) 0.43533(10) 0.0124(2) Uani 1 d
C14 C 0.84916(14) 0.31363(14) 0.49857(13) 0.0144(3) Uani 1 d
H14A H 0.8917 0.2798 0.4467 0.017 Uiso 1 calc
H14B H 0.8421 0.2627 0.5415 0.017 Uiso 1 calc
C13 C 0.91753(14) 0.45026(14) 0.57800(12) 0.0133(3) Uani 1 d
C12 C 1.03940(14) 0.50481(15) 0.66253(13) 0.0161(3) Uani 1 d
H12 H 1.092 0.455 0.674 0.019 Uiso 1 calc
C11 C 1.08211(14) 0.63429(16) 0.72983(14) 0.0187(3) Uani 1 d
H11 H 1.1644 0.6735 0.7896 0.022 Uiso 1 calc
C10 C 1.00589(15) 0.70758(15) 0.71089(14) 0.0195(3) Uani 1 d
H10 H 1.0371 0.7961 0.7581 0.023 Uiso 1 calc
C9 C 0.88479(14) 0.65358(14) 0.62398(13) 0.0160(3) Uani 1 d
H9 H 0.834 0.7043 0.6102 0.019 Uiso 1 calc
C8 C 0.84006(13) 0.52258(14) 0.55748(12) 0.0121(3) Uani 1 d
C7 C 0.71793(13) 0.43435(13) 0.46080(12) 0.0113(3) Uani 1 d
N2 N 0.61831(11) 0.45523(11) 0.40526(10) 0.0114(2) Uani 1 d
C6 C 0.61453(13) 0.58493(13) 0.44981(12) 0.0128(3) Uani 1 d
H6A H 0.6813 0.6399 0.4408 0.015 Uiso 1 calc
H6B H 0.6318 0.617 0.5327 0.015 Uiso 1 calc
C5 C 0.48705(13) 0.58983(14) 0.38672(12) 0.0120(3) Uani 1 d
C4 C 0.46006(15) 0.70275(14) 0.41664(13) 0.0155(3) Uani 1 d
H4 H 0.5217 0.7785 0.4782 0.019 Uiso 1 calc
C3 C 0.34209(15) 0.70321(15) 0.35536(14) 0.0174(3) Uani 1 d
H3 H 0.3219 0.7794 0.3742 0.021 Uiso 1 calc
C2 C 0.25364(15) 0.59107(16) 0.26605(14) 0.0177(3) Uani 1 d
H2 H 0.1715 0.5889 0.2239 0.021 Uiso 1 calc
C1 C 0.28751(14) 0.48266(15) 0.23983(13) 0.0154(3) Uani 1 d
H1 H 0.2278 0.4061 0.1779 0.018 Uiso 1 calc
N1 N 0.40239(11) 0.48189(12) 0.29908(11) 0.0122(2) Uani 1 d
O2 O 0.31708(10) 0.23216(10) 0.11772(9) 0.0141(2) Uani 1 d
C21 C 0.25709(13) 0.16672(13) 0.15528(13) 0.0130(3) Uani 1 d
O3 O 0.30316(10) 0.17310(10) 0.25311(9) 0.0175(2) Uani 1 d
C22 C 0.12402(13) 0.08056(13) 0.07413(13) 0.0129(3) Uani 1 d
C24 C 0.06984(14) 0.07254(14) -0.03589(13) 0.0152(3) Uani 1 d
H24 H 0.1172 0.1221 -0.0607 0.018 Uiso 1 calc
C23 C 0.05274(14) 0.00737(15) 0.10933(13) 0.0160(3) Uani 1 d
H23 H 0.0884 0.0123 0.1841 0.019 Uiso 1 calc
O4 O 0.73574(11) 0.46740(11) 0.09097(10) 0.0194(2) Uani 1 d
C25 C 0.82920(14) 0.55744(15) 0.11476(13) 0.0153(3) Uani 1 d
O5 O 0.85496(11) 0.67098(11) 0.18512(10) 0.0190(2) Uani 1 d
C26 C 0.91793(14) 0.52806(14) 0.05504(13) 0.0135(3) Uani 1 d
C27 C 0.92074(14) 0.40487(15) 0.00857(13) 0.0156(3) Uani 1 d
H27 H 0.8668 0.34 0.0145 0.019 Uiso 1 calc
C28 C 0.99770(14) 0.62336(15) 0.04652(13) 0.0154(3) Uani 1 d
H28 H 0.9962 0.7075 0.0784 0.019 Uiso 1 calc
O1 O 0.54596(12) 0.47028(11) 0.16471(11) 0.0218(2) Uani 1 d
O6 O 0.82579(13) 0.76659(12) 0.39826(11) 0.0268(3) Uani 1 d
O7 O 0.45951(11) 0.66211(11) 0.12582(10) 0.0204(2) Uani 1 d
O8 O 0.47285(13) 0.90253(12) 0.26896(12) 0.0281(3) Uani 1 d
O9 O 0.29871(12) 0.99724(12) 0.34523(11) 0.0249(3) Uani 1 d
O10 O 0.05963(16) 0.88592(15) 0.32053(16) 0.0483(4) Uani 1 d
O11 O 0.29171(14) 1.04663(14) 0.57167(12) 0.0330(3) Uani 1 d
O12 O 0.32469(11) 1.22934(11) 0.89964(10) 0.0204(2) Uani 1 d
O13 O 0.95110(14) 1.06814(13) 0.40979(13) 0.0337(3) Uani 1 d
H1A H 0.617(2) 0.483(3) 0.148(2) 0.051 Uiso 1 d
H1B H 0.513(2) 0.532(2) 0.158(2) 0.051 Uiso 1 d
H6C H 0.826(3) 0.730(2) 0.3269(16) 0.051 Uiso 1 d
H6D H 0.781(2) 0.824(2) 0.399(2) 0.051 Uiso 1 d
H7C H 0.5307(19) 0.691(2) 0.115(2) 0.051 Uiso 1 d
H7D H 0.3901(19) 0.619(2) 0.0583(18) 0.051 Uiso 1 d
H8C H 0.450(2) 0.8177(17) 0.220(2) 0.051 Uiso 1 d
H8D H 0.5502(19) 0.918(2) 0.3268(19) 0.051 Uiso 1 d
H9C H 0.292(3) 1.056(2) 0.314(2) 0.051 Uiso 1 d
H9D H 0.343(2) 0.955(2) 0.302(2) 0.051 Uiso 1 d
H10C H 0.001(2) 0.8085(19) 0.272(2) 0.051 Uiso 1 d
H10D H 0.1393(17) 0.895(3) 0.327(2) 0.051 Uiso 1 d
H11C H 0.297(3) 1.034(3) 0.5008(17) 0.051 Uiso 1 d
H11D H 0.221(2) 1.016(3) 0.582(2) 0.051 Uiso 1 d
H12C H 0.265(2) 1.258(3) 0.866(2) 0.051 Uiso 1 d
H12D H 0.324(3) 1.239(3) 0.9696(17) 0.051 Uiso 1 d
H13C H 0.997(2) 1.032(2) 0.370(2) 0.051 Uiso 1 d
H13D H 1.023(2) 1.131(2) 0.4820(17) 0.051 Uiso 1 d
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 0 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 1 3 0.177
7 -1 -3 0.202
-1 -4 11 0.164
-1 6 -15 0.121
1 2 -4 0.09
-1 -2 3 0.135
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
O2 Cu1 N1 91.09(5) .
O2 Cu1 N2 161.39(5) .
N1 Cu1 N2 82.28(5) .
O2 Cu1 N4 89.46(5) .
N1 Cu1 N4 172.32(5) .
N2 Cu1 N4 99.43(5) .
O2 Cu1 O1 99.46(5) .
N1 Cu1 O1 81.92(5) .
N2 Cu1 O1 96.82(5) .
N4 Cu1 O1 90.43(5) .
C20 N4 C16 118.66(13) .
C20 N4 Cu1 119.24(10) .
C16 N4 Cu1 122.03(10) .
N4 C20 C19 122.58(14) .
N4 C20 H20 118.7 .
C19 C20 H20 118.7 .
C18 C19 C20 118.44(14) .
C18 C19 H19 120.8 .
C20 C19 H19 120.8 .
C19 C18 C17 119.48(14) .
C19 C18 H18 120.3 .
C17 C18 H18 120.3 .
C18 C17 C16 118.76(14) .
C18 C17 H17 120.6 .
C16 C17 H17 120.6 .
N4 C16 C17 122.05(14) .
N4 C16 C15 115.51(13) .
C17 C16 C15 122.33(13) .
N3 C15 C16 110.06(12) .
N3 C15 H15A 109.6 .
C16 C15 H15A 109.6 .
N3 C15 H15B 109.6 .
C16 C15 H15B 109.6 .
H15A C15 H15B 108.2 .
C7 N3 C15 125.28(12) .
C7 N3 C14 113.98(12) .
C15 N3 C14 120.74(12) .
N3 C14 C13 101.80(12) .
N3 C14 H14A 111.4 .
C13 C14 H14A 111.4 .
N3 C14 H14B 111.4 .
C13 C14 H14B 111.4 .
H14A C14 H14B 109.3 .
C12 C13 C8 121.82(14) .
C12 C13 C14 127.89(14) .
C8 C13 C14 110.29(12) .
C11 C12 C13 118.03(14) .
C11 C12 H12 121 .
C13 C12 H12 121 .
C12 C11 C10 120.83(14) .
C12 C11 H11 119.6 .
C10 C11 H11 119.6 .
C11 C10 C9 121.27(15) .
C11 C10 H10 119.4 .
C9 C10 H10 119.4 .
C10 C9 C8 118.15(14) .
C10 C9 H9 120.9 .
C8 C9 H9 120.9 .
C13 C8 C9 119.86(13) .
C13 C8 C7 107.37(12) .
C9 C8 C7 132.77(14) .
N2 C7 N3 122.42(13) .
N2 C7 C8 131.34(13) .
N3 C7 C8 106.24(12) .
C7 N2 C6 117.35(12) .
C7 N2 Cu1 130.57(10) .
C6 N2 Cu1 110.48(9) .
N2 C6 C5 110.72(11) .
N2 C6 H6A 109.5 .
C5 C6 H6A 109.5 .
N2 C6 H6B 109.5 .
C5 C6 H6B 109.5 .
H6A C6 H6B 108.1 .
N1 C5 C4 121.69(14) .
N1 C5 C6 117.31(13) .
C4 C5 C6 120.97(13) .
C3 C4 C5 119.03(14) .
C3 C4 H4 120.5 .
C5 C4 H4 120.5 .
C4 C3 C2 119.28(14) .
C4 C3 H3 120.4 .
C2 C3 H3 120.4 .
C1 C2 C3 118.62(14) .
C1 C2 H2 120.7 .
C3 C2 H2 120.7 .
N1 C1 C2 122.27(14) .
N1 C1 H1 118.9 .
C2 C1 H1 118.9 .
C5 N1 C1 119.09(13) .
C5 N1 Cu1 112.42(10) .
C1 N1 Cu1 126.21(10) .
C21 O2 Cu1 108.28(9) .
O3 C21 O2 123.19(13) .
O3 C21 C22 120.35(13) .
O2 C21 C22 116.45(13) .
C24 C22 C23 118.94(13) .
C24 C22 C21 121.39(14) .
C23 C22 C21 119.67(14) .
C23 C24 C22 120.53(14) 2
C23 C24 H24 119.7 2
C22 C24 H24 119.7 .
C24 C23 C22 120.53(14) 2
C24 C23 H23 119.7 2
C22 C23 H23 119.7 .
O4 C25 O5 125.07(14) .
O4 C25 C26 117.34(14) .
O5 C25 C26 117.59(14) .
C27 C26 C28 119.78(14) .
C27 C26 C25 119.66(14) .
C28 C26 C25 120.56(14) .
C28 C27 C26 120.20(14) 2_765
C28 C27 H27 119.9 2_765
C26 C27 H27 119.9 .
C27 C28 C26 120.02(14) 2_765
C27 C28 H28 120 2_765
C26 C28 H28 120 .
Cu1 O1 H1A 130.2(17) .
Cu1 O1 H1B 123.5(17) .
H1A O1 H1B 105(2) .
H6C O6 H6D 109(2) .
H7C O7 H7D 112(2) .
H8C O8 H8D 104(2) .
H9C O9 H9D 96(2) .
H10C O10 H10D 117(2) .
H11C O11 H11D 125(2) .
H12C O12 H12D 110(2) .
H13C O13 H13D 99(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 2.0023(10) .
Cu1 N1 2.0081(12) .
Cu1 N2 2.0155(12) .
Cu1 N4 2.0241(12) .
Cu1 O1 2.2549(12) .
N4 C20 1.3468(19) .
N4 C16 1.3470(19) .
C20 C19 1.387(2) .
C20 H20 0.95 .
C19 C18 1.386(2) .
C19 H19 0.95 .
C18 C17 1.389(2) .
C18 H18 0.95 .
C17 C16 1.390(2) .
C17 H17 0.95 .
C16 C15 1.504(2) .
C15 N3 1.4547(18) .
C15 H15A 0.99 .
C15 H15B 0.99 .
N3 C7 1.3579(19) .
N3 C14 1.4579(18) .
C14 C13 1.493(2) .
C14 H14A 0.99 .
C14 H14B 0.99 .
C13 C12 1.388(2) .
C13 C8 1.399(2) .
C12 C11 1.387(2) .
C12 H12 0.95 .
C11 C10 1.393(2) .
C11 H11 0.95 .
C10 C9 1.393(2) .
C10 H10 0.95 .
C9 C8 1.400(2) .
C9 H9 0.95 .
C8 C7 1.4906(19) .
C7 N2 1.3060(19) .
N2 C6 1.4668(18) .
C6 C5 1.505(2) .
C6 H6A 0.99 .
C6 H6B 0.99 .
C5 N1 1.3420(19) .
C5 C4 1.391(2) .
C4 C3 1.385(2) .
C4 H4 0.95 .
C3 C2 1.389(2) .
C3 H3 0.95 .
C2 C1 1.382(2) .
C2 H2 0.95 .
C1 N1 1.3480(19) .
C1 H1 0.95 .
O2 C21 1.2872(19) .
C21 O3 1.2429(19) .
C21 C22 1.5099(19) .
C22 C24 1.397(2) .
C22 C23 1.397(2) .
C24 C23 1.389(2) 2
C24 H24 0.95 .
C23 C24 1.389(2) 2
C23 H23 0.95 .
O4 C25 1.253(2) .
C25 O5 1.2666(19) .
C25 C26 1.508(2) .
C26 C27 1.394(2) .
C26 C28 1.397(2) .
C27 C28 1.391(2) 2_765
C27 H27 0.95 .
C28 C27 1.391(2) 2_765
C28 H28 0.95 .
O1 H1A 0.921(17) .
O1 H1B 0.917(16) .
O6 H6C 0.911(17) .
O6 H6D 0.935(16) .
O7 H7C 0.912(17) .
O7 H7D 0.912(16) .
O8 H8C 0.928(16) .
O8 H8D 0.937(16) .
O9 H9C 0.938(17) .
O9 H9D 0.957(17) .
O10 H10C 0.910(16) .
O10 H10D 0.889(17) .
O11 H11C 0.937(16) .
O11 H11D 0.902(16) .
O12 H12C 0.905(16) .
O12 H12D 0.916(16) .
O13 H13C 0.921(17) .
O13 H13D 0.990(17) .
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
C20 H20 O1 0.95 2.53 3.0637(19) 115.8 .
C20 H20 O12 0.95 2.52 3.2986(19) 139.2 1_544
C15 H15A O3 0.99 2.57 3.4790(18) 151.9 .
C15 H15B O8 0.99 2.61 3.261(2) 123.7 1_545
C6 H6A O6 0.99 2.4 3.381(2) 173.6 .
C1 H1 O2 0.95 2.49 3.0056(19) 114.5 .
O1 H1A O4 0.921(17) 1.783(17) 2.6852(16) 165(3) .
O1 H1B O7 0.917(16) 1.917(17) 2.8248(17) 170(2) .
O6 H6C O5 0.911(17) 1.949(17) 2.8514(17) 171(3) .
O6 H6D O11 0.935(16) 1.878(17) 2.803(2) 170(2) 2_676
O7 H7C O12 0.912(17) 1.882(17) 2.7892(17) 173(3) 2_676
O7 H7D O4 0.912(16) 1.875(17) 2.7803(17) 171(3) 2_665
O8 H8C O7 0.928(16) 1.890(18) 2.7839(18) 161(2) .
O8 H8D O11 0.937(16) 1.811(17) 2.744(2) 173(3) 2_676
O9 H9C O3 0.938(17) 1.874(17) 2.8063(17) 172(2) 1_565
O9 H9D O8 0.957(17) 1.862(18) 2.7805(19) 160(2) .
O10 H10C O5 0.910(16) 1.844(17) 2.7359(19) 166(3) 1_455
O10 H10D O9 0.889(17) 1.92(2) 2.727(2) 149(3) .
O11 H11C O9 0.937(16) 2.004(17) 2.940(2) 177(3) .
O11 H11D O13 0.902(16) 2.136(17) 3.036(2) 175(3) 2_676
O12 H12C O5 0.905(16) 1.860(17) 2.7603(16) 172(3) 2_676
O12 H12D O2 0.916(16) 2.062(17) 2.9709(16) 172(3) 1_566
O13 H13C O10 0.921(17) 2.00(2) 2.804(2) 145(2) 1_655
O13 H13D O6 0.990(17) 1.833(18) 2.811(2) 169(2) 2_776
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
C16 N4 C20 C19 -0.7(2) .
Cu1 N4 C20 C19 -177.81(11) .
N4 C20 C19 C18 1.7(2) .
C20 C19 C18 C17 -1.3(2) .
C19 C18 C17 C16 0.0(2) .
C20 N4 C16 C17 -0.7(2) .
Cu1 N4 C16 C17 176.36(10) .
C20 N4 C16 C15 175.67(12) .
Cu1 N4 C16 C15 -7.32(16) .
C18 C17 C16 N4 1.0(2) .
C18 C17 C16 C15 -175.07(13) .
N4 C16 C15 N3 -77.96(15) .
C17 C16 C15 N3 98.35(16) .
C16 C15 N3 C7 87.56(17) .
C16 C15 N3 C14 -93.09(16) .
C7 N3 C14 C13 5.14(16) .
C15 N3 C14 C13 -174.27(12) .
N3 C14 C13 C12 177.44(14) .
N3 C14 C13 C8 -2.07(16) .
C8 C13 C12 C11 2.0(2) .
C14 C13 C12 C11 -177.42(15) .
C13 C12 C11 C10 -1.7(2) .
C12 C11 C10 C9 -0.1(3) .
C11 C10 C9 C8 1.5(2) .
C12 C13 C8 C9 -0.6(2) .
C14 C13 C8 C9 178.92(13) .
C12 C13 C8 C7 179.21(13) .
C14 C13 C8 C7 -1.25(16) .
C10 C9 C8 C13 -1.2(2) .
C10 C9 C8 C7 179.05(15) .
C15 N3 C7 N2 -6.8(2) .
C14 N3 C7 N2 173.76(13) .
C15 N3 C7 C8 173.35(13) .
C14 N3 C7 C8 -6.04(16) .
C13 C8 C7 N2 -175.42(15) .
C9 C8 C7 N2 4.4(3) .
C13 C8 C7 N3 4.35(16) .
C9 C8 C7 N3 -175.85(16) .
N3 C7 N2 C6 172.43(13) .
C8 C7 N2 C6 -7.8(2) .
N3 C7 N2 Cu1 -23.5(2) .
C8 C7 N2 Cu1 156.20(12) .
C7 N2 C6 C5 -172.17(12) .
Cu1 N2 C6 C5 20.73(14) .
N2 C6 C5 N1 -3.64(18) .
N2 C6 C5 C4 178.04(13) .
N1 C5 C4 C3 1.0(2) .
C6 C5 C4 C3 179.20(14) .
C5 C4 C3 C2 0.3(2) .
C4 C3 C2 C1 -1.2(2) .
C3 C2 C1 N1 1.1(2) .
C4 C5 N1 C1 -1.1(2) .
C6 C5 N1 C1 -179.45(13) .
C4 C5 N1 Cu1 162.74(11) .
C6 C5 N1 Cu1 -15.57(16) .
C2 C1 N1 C5 0.1(2) .
C2 C1 N1 Cu1 -161.35(12) .
Cu1 O2 C21 O3 -4.71(17) .
Cu1 O2 C21 C22 174.50(9) .
O3 C21 C22 C24 179.48(14) .
O2 C21 C22 C24 0.2(2) .
O3 C21 C22 C23 -0.3(2) .
O2 C21 C22 C23 -179.49(13) .
C23 C22 C24 C23 -0.3(2) 2
C21 C22 C24 C23 179.96(13) 2
C24 C22 C23 C24 0.3(2) 2
C21 C22 C23 C24 -179.96(13) 2
O4 C25 C26 C27 -21.3(2) .
O5 C25 C26 C27 158.57(14) .
O4 C25 C26 C28 159.03(14) .
O5 C25 C26 C28 -21.1(2) .
C28 C26 C27 C28 -0.2(2) 2_765
C25 C26 C27 C28 -179.88(14) 2_765
C27 C26 C28 C27 0.2(2) 2_765
C25 C26 C28 C27 179.88(14) 2_765
