#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:04:24 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180528 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/97/7219725.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_7219725
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 Co N4 O13'
_chemical_formula_sum            'C28 H39 Co N4 O13'
_chemical_formula_weight         698.56
_chemical_name_common            'Compound 4'
_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             2013-12-30
_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                111.1880(10)
_cell_angle_beta                 107.0700(10)
_cell_angle_gamma                102.2380(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6110(2)
_cell_length_b                   12.0270(3)
_cell_length_c                   13.7710(3)
_cell_measurement_reflns_used    16778
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1601.22(6)
_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      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_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      0.0216323
_diffrn_orient_matrix_UB_12      -0.0791424
_diffrn_orient_matrix_UB_13      -0.0159563
_diffrn_orient_matrix_UB_21      0.0928685
_diffrn_orient_matrix_UB_22      0.0518207
_diffrn_orient_matrix_UB_23      0.0273355
_diffrn_orient_matrix_UB_31      0.014478
_diffrn_orient_matrix_UB_32      0.0127618
_diffrn_orient_matrix_UB_33      0.0791343
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_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            26032
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_min         2.747
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       prism
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.48
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0074(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_gt    11.537
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7275
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0316
_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)+(0.0349P)²+1.0287P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                6425
_reflns_number_total             7275
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ra02063h2.cif
_cod_data_source_block           4
_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               7219725
#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
Co1 Co 0.48526(2) 0.36342(2) 0.23931(2) 0.01281(7) Uani 1 d
N4 N 0.56931(12) 0.23096(12) 0.16717(11) 0.0142(2) Uani 1 d
C20 C 0.57235(14) 0.20850(15) 0.06507(13) 0.0170(3) Uani 1 d
H20 H 0.5364 0.251 0.027 0.02 Uiso 1 calc
C19 C 0.62682(15) 0.12474(15) 0.01392(14) 0.0201(3) Uani 1 d
H19 H 0.6292 0.1129 -0.0559 0.024 Uiso 1 calc
C18 C 0.67744(15) 0.05930(15) 0.06930(14) 0.0215(3) Uani 1 d
H18 H 0.7137 0.0019 0.0367 0.026 Uiso 1 calc
C17 C 0.67361(15) 0.08007(15) 0.17411(14) 0.0194(3) Uani 1 d
H17 H 0.7065 0.0364 0.2123 0.023 Uiso 1 calc
C16 C 0.61990(14) 0.16711(14) 0.22069(13) 0.0160(3) Uani 1 d
C15 C 0.61921(14) 0.20095(14) 0.33687(13) 0.0164(3) Uani 1 d
H15A H 0.5379 0.2105 0.3355 0.02 Uiso 1 calc
H15B H 0.6266 0.1322 0.3565 0.02 Uiso 1 calc
N3 N 0.72483(12) 0.31874(12) 0.42295(11) 0.0151(3) Uani 1 d
C14 C 0.84862(15) 0.31529(15) 0.48424(13) 0.0182(3) Uani 1 d
H14A H 0.8933 0.2911 0.435 0.022 Uiso 1 calc
H14B H 0.8384 0.2567 0.5171 0.022 Uiso 1 calc
C13 C 0.91782(15) 0.45013(15) 0.57444(13) 0.0162(3) Uani 1 d
C12 C 1.03947(15) 0.50224(16) 0.66171(14) 0.0193(3) Uani 1 d
H12 H 1.0911 0.4534 0.6672 0.023 Uiso 1 calc
C11 C 1.08222(15) 0.62904(16) 0.74058(14) 0.0211(3) Uani 1 d
H11 H 1.1629 0.6656 0.8009 0.025 Uiso 1 calc
C10 C 1.00548(15) 0.70222(16) 0.73034(14) 0.0221(3) Uani 1 d
H10 H 1.0358 0.7871 0.7843 0.026 Uiso 1 calc
C9 C 0.88464(15) 0.65127(15) 0.64126(14) 0.0190(3) Uani 1 d
H9 H 0.8347 0.7014 0.6344 0.023 Uiso 1 calc
C8 C 0.83988(14) 0.52270(14) 0.56209(12) 0.0143(3) Uani 1 d
C7 C 0.71727(14) 0.43716(14) 0.45991(12) 0.0134(3) Uani 1 d
N2 N 0.61738(12) 0.45969(12) 0.40839(11) 0.0141(2) Uani 1 d
C6 C 0.61758(14) 0.58985(14) 0.46362(13) 0.0156(3) Uani 1 d
H6A H 0.6909 0.6498 0.4669 0.019 Uiso 1 calc
H6B H 0.6273 0.6107 0.5412 0.019 Uiso 1 calc
C5 C 0.49542(14) 0.60426(15) 0.40110(13) 0.0158(3) Uani 1 d
C4 C 0.47858(16) 0.72113(16) 0.44236(14) 0.0204(3) Uani 1 d
H4 H 0.5427 0.791 0.5077 0.025 Uiso 1 calc
C3 C 0.36519(17) 0.73169(17) 0.38466(15) 0.0241(3) Uani 1 d
H3 H 0.3518 0.8087 0.4109 0.029 Uiso 1 calc
C2 C 0.27138(16) 0.62574(18) 0.28695(15) 0.0232(3) Uani 1 d
H2 H 0.1934 0.6299 0.2478 0.028 Uiso 1 calc
C1 C 0.29660(15) 0.51433(16) 0.24944(14) 0.0195(3) Uani 1 d
H1 H 0.2349 0.444 0.183 0.023 Uiso 1 calc
N1 N 0.40700(12) 0.50303(12) 0.30503(11) 0.0149(2) Uani 1 d
O2 O 0.30690(10) 0.25474(10) 0.09410(9) 0.0182(2) Uani 1 d
C21 C 0.25957(14) 0.18683(14) 0.13509(13) 0.0161(3) Uani 1 d
O3 O 0.32453(10) 0.19952(11) 0.23215(9) 0.0191(2) Uani 1 d
C22 C 0.12473(14) 0.09055(14) 0.06547(13) 0.0154(3) Uani 1 d
C24 C 0.05968(14) 0.06572(15) -0.04741(14) 0.0179(3) Uani 1 d
H24 H 0.0994 0.11 -0.0789 0.021 Uiso 1 calc
C23 C 0.06396(15) 0.02478(15) 0.11250(13) 0.0183(3) Uani 1 d
H23 H 0.1065 0.0416 0.1878 0.022 Uiso 1 calc
O4 O 0.73784(11) 0.48413(11) 0.09563(10) 0.0218(2) Uani 1 d
C25 C 0.84120(15) 0.57019(16) 0.12287(13) 0.0177(3) Uani 1 d
O5 O 0.88098(11) 0.68420(11) 0.19967(10) 0.0212(2) Uani 1 d
C26 C 0.92347(14) 0.53412(15) 0.05864(13) 0.0164(3) Uani 1 d
C27 C 0.91171(15) 0.40703(15) 0.00544(14) 0.0186(3) Uani 1 d
H27 H 0.8524 0.3447 0.0089 0.022 Uiso 1 calc
C28 C 1.01213(15) 0.62738(16) 0.05278(14) 0.0187(3) Uani 1 d
H28 H 1.0202 0.7125 0.0878 0.022 Uiso 1 calc
O1 O 0.55859(11) 0.47900(11) 0.17771(10) 0.0200(2) Uani 1 d
O6 O 0.83432(15) 0.76429(14) 0.40232(13) 0.0362(3) Uani 1 d
O7 O 0.46399(12) 0.64840(12) 0.12453(11) 0.0233(3) Uani 1 d
O8 O 0.50538(16) 0.89818(14) 0.27981(15) 0.0384(3) Uani 1 d
O9 O 0.31425(15) 0.99281(16) 0.29331(16) 0.0440(4) Uani 1 d
O10 O 0.10567(14) 0.89973(15) 0.33364(13) 0.0409(4) Uani 1 d
O11 O 0.23764(15) 1.02029(15) 0.57398(14) 0.0399(3) Uani 1 d
O12 O 0.31419(11) 1.22810(12) 0.88360(11) 0.0236(3) Uani 1 d
O13 O 0.97064(16) 1.07365(15) 0.37872(15) 0.0435(4) Uani 1 d
H1A H 0.626(2) 0.484(3) 0.156(2) 0.065 Uiso 1 d
H1B H 0.523(3) 0.538(2) 0.166(2) 0.065 Uiso 1 d
H6C H 0.846(3) 0.732(3) 0.3343(18) 0.065 Uiso 1 d
H6D H 0.805(3) 0.833(2) 0.405(2) 0.065 Uiso 1 d
H7C H 0.535(2) 0.686(3) 0.114(2) 0.065 Uiso 1 d
H7D H 0.392(2) 0.611(3) 0.0559(18) 0.065 Uiso 1 d
H8C H 0.471(3) 0.8134(18) 0.229(2) 0.065 Uiso 1 d
H8D H 0.5883(19) 0.922(3) 0.332(2) 0.065 Uiso 1 d
H9C H 0.318(3) 1.058(2) 0.272(3) 0.065 Uiso 1 d
H9D H 0.365(3) 0.950(3) 0.271(2) 0.065 Uiso 1 d
H10C H 0.042(2) 0.821(2) 0.281(2) 0.065 Uiso 1 d
H10D H 0.176(2) 0.913(3) 0.315(2) 0.065 Uiso 1 d
H11C H 0.215(3) 0.981(3) 0.4956(15) 0.065 Uiso 1 d
H11D H 0.170(2) 0.986(3) 0.596(2) 0.065 Uiso 1 d
H12C H 0.249(2) 1.251(3) 0.849(2) 0.065 Uiso 1 d
H12D H 0.313(3) 1.243(3) 0.9541(17) 0.065 Uiso 1 d
H13C H 1.008(3) 1.010(2) 0.356(2) 0.065 Uiso 1 d
H13D H 1.031(2) 1.139(2) 0.4560(17) 0.065 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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
5 -2 -1 0.081
-8 3 2 0.177
-1 -9 5 0.064
0 2 -1 0.107
2 12 -3 0.071
-1 -7 1 0.045
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
O1 Co1 N2 100.01(5) .
O1 Co1 N1 85.15(5) .
N2 Co1 N1 80.11(5) .
O1 Co1 O2 95.96(5) .
N2 Co1 O2 160.22(5) .
N1 Co1 O2 89.74(5) .
O1 Co1 N4 90.52(5) .
N2 Co1 N4 100.98(5) .
N1 Co1 N4 175.66(5) .
O2 Co1 N4 90.42(4) .
O1 Co1 O3 154.34(5) .
N2 Co1 O3 104.83(4) .
N1 Co1 O3 92.80(4) .
O2 Co1 O3 58.42(4) .
N4 Co1 O3 90.98(4) .
C20 N4 C16 117.97(13) .
C20 N4 Co1 119.98(10) .
C16 N4 Co1 122.04(10) .
N4 C20 C19 122.94(15) .
N4 C20 H20 118.5 .
C19 C20 H20 118.5 .
C18 C19 C20 118.46(15) .
C18 C19 H19 120.8 .
C20 C19 H19 120.8 .
C19 C18 C17 119.36(15) .
C19 C18 H18 120.3 .
C17 C18 H18 120.3 .
C16 C17 C18 118.76(15) .
C16 C17 H17 120.6 .
C18 C17 H17 120.6 .
N4 C16 C17 122.49(15) .
N4 C16 C15 115.40(13) .
C17 C16 C15 122.07(14) .
N3 C15 C16 111.27(12) .
N3 C15 H15A 109.4 .
C16 C15 H15A 109.4 .
N3 C15 H15B 109.4 .
C16 C15 H15B 109.4 .
H15A C15 H15B 108 .
C7 N3 C15 125.42(12) .
C7 N3 C14 114.16(12) .
C15 N3 C14 120.24(12) .
N3 C14 C13 101.96(12) .
N3 C14 H14A 111.4 .
C13 C14 H14A 111.4 .
N3 C14 H14B 111.4 .
C13 C14 H14B 111.4 .
H14A C14 H14B 109.2 .
C12 C13 C8 122.01(15) .
C12 C13 C14 127.88(14) .
C8 C13 C14 110.09(13) .
C13 C12 C11 118.20(15) .
C13 C12 H12 120.9 .
C11 C12 H12 120.9 .
C12 C11 C10 120.54(15) .
C12 C11 H11 119.7 .
C10 C11 H11 119.7 .
C9 C10 C11 121.48(15) .
C9 C10 H10 119.3 .
C11 C10 H10 119.3 .
C10 C9 C8 118.36(15) .
C10 C9 H9 120.8 .
C8 C9 H9 120.8 .
C9 C8 C13 119.37(14) .
C9 C8 C7 133.02(14) .
C13 C8 C7 107.61(13) .
N2 C7 N3 122.35(13) .
N2 C7 C8 131.74(14) .
N3 C7 C8 105.91(12) .
C7 N2 C6 116.30(12) .
C7 N2 Co1 129.80(10) .
C6 N2 Co1 111.04(9) .
N2 C6 C5 112.23(12) .
N2 C6 H6A 109.2 .
C5 C6 H6A 109.2 .
N2 C6 H6B 109.2 .
C5 C6 H6B 109.2 .
H6A C6 H6B 107.9 .
N1 C5 C4 122.01(14) .
N1 C5 C6 118.00(13) .
C4 C5 C6 119.97(14) .
C3 C4 C5 119.00(16) .
C3 C4 H4 120.5 .
C5 C4 H4 120.5 .
C4 C3 C2 119.18(16) .
C4 C3 H3 120.4 .
C2 C3 H3 120.4 .
C1 C2 C3 118.48(15) .
C1 C2 H2 120.8 .
C3 C2 H2 120.8 .
N1 C1 C2 122.81(15) .
N1 C1 H1 118.6 .
C2 C1 H1 118.6 .
C5 N1 C1 118.47(14) .
C5 N1 Co1 111.84(10) .
C1 N1 Co1 127.44(11) .
C21 O2 Co1 95.59(9) .
O3 C21 O2 120.71(14) .
O3 C21 C22 120.58(14) .
O2 C21 C22 118.71(14) .
C21 O3 Co1 85.23(9) .
C23 C22 C24 119.55(14) .
C23 C22 C21 120.38(14) .
C24 C22 C21 120.07(14) .
C23 C24 C22 120.17(15) 2
C23 C24 H24 119.9 2
C22 C24 H24 119.9 .
C24 C23 C22 120.28(15) 2
C24 C23 H23 119.9 2
C22 C23 H23 119.9 .
O4 C25 O5 125.03(14) .
O4 C25 C26 117.04(14) .
O5 C25 C26 117.93(14) .
C27 C26 C28 119.60(14) .
C27 C26 C25 119.82(14) .
C28 C26 C25 120.58(14) .
C28 C27 C26 120.47(15) 2_765
C28 C27 H27 119.8 2_765
C26 C27 H27 119.8 .
C27 C28 C26 119.93(15) 2_765
C27 C28 H28 120 2_765
C26 C28 H28 120 .
Co1 O1 H1A 129.8(18) .
Co1 O1 H1B 121.6(18) .
H1A O1 H1B 109(2) .
H6C O6 H6D 107(2) .
H7C O7 H7D 109(2) .
H8C O8 H8D 113(2) .
H9C O9 H9D 110(2) .
H10C O10 H10D 111(2) .
H11C O11 H11D 113(2) .
H12C O12 H12D 105(2) .
H13C O13 H13D 107(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0375(11) .
Co1 N2 2.0776(13) .
Co1 N1 2.1203(13) .
Co1 O2 2.1279(11) .
Co1 N4 2.1357(12) .
Co1 O3 2.3602(11) .
N4 C20 1.345(2) .
N4 C16 1.350(2) .
C20 C19 1.389(2) .
C20 H20 0.93 .
C19 C18 1.383(2) .
C19 H19 0.93 .
C18 C17 1.389(2) .
C18 H18 0.93 .
C17 C16 1.387(2) .
C17 H17 0.93 .
C16 C15 1.505(2) .
C15 N3 1.4533(19) .
C15 H15A 0.97 .
C15 H15B 0.97 .
N3 C7 1.3603(19) .
N3 C14 1.4554(19) .
C14 C13 1.491(2) .
C14 H14A 0.97 .
C14 H14B 0.97 .
C13 C12 1.384(2) .
C13 C8 1.401(2) .
C12 C11 1.385(2) .
C12 H12 0.93 .
C11 C10 1.392(2) .
C11 H11 0.93 .
C10 C9 1.389(2) .
C10 H10 0.93 .
C9 C8 1.399(2) .
C9 H9 0.93 .
C8 C7 1.491(2) .
C7 N2 1.3081(19) .
N2 C6 1.4717(19) .
C6 C5 1.509(2) .
C6 H6A 0.97 .
C6 H6B 0.97 .
C5 N1 1.340(2) .
C5 C4 1.393(2) .
C4 C3 1.382(2) .
C4 H4 0.93 .
C3 C2 1.390(3) .
C3 H3 0.93 .
C2 C1 1.379(2) .
C2 H2 0.93 .
C1 N1 1.3493(19) .
C1 H1 0.93 .
O2 C21 1.270(2) .
C21 O3 1.2612(19) .
C21 C22 1.503(2) .
C22 C23 1.395(2) .
C22 C24 1.398(2) .
C24 C23 1.388(2) 2
C24 H24 0.93 .
C23 C24 1.388(2) 2
C23 H23 0.93 .
O4 C25 1.257(2) .
C25 O5 1.268(2) .
C25 C26 1.509(2) .
C26 C27 1.391(2) .
C26 C28 1.396(2) .
C27 C28 1.388(2) 2_765
C27 H27 0.93 .
C28 C27 1.388(2) 2_765
C28 H28 0.93 .
O1 H1A 0.916(17) .
O1 H1B 0.927(17) .
O6 H6C 0.935(17) .
O6 H6D 0.952(17) .
O7 H7C 0.924(17) .
O7 H7D 0.932(17) .
O8 H8C 0.916(17) .
O8 H8D 0.925(17) .
O9 H9C 0.928(17) .
O9 H9D 0.906(17) .
O10 H10C 0.927(17) .
O10 H10D 0.926(17) .
O11 H11C 0.932(17) .
O11 H11D 0.982(17) .
O12 H12C 0.921(17) .
O12 H12D 0.927(17) .
O13 H13C 0.959(17) .
O13 H13D 0.983(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 O12 0.93 2.64 3.408(2) 140.8 1_544
C15 H15A O3 0.97 2.42 3.2934(19) 150.3 .
C15 H15B O8 0.97 2.51 3.302(2) 138.4 1_545
C6 H6A O6 0.97 2.5 3.426(2) 160 .
C1 H1 O2 0.93 2.6 3.133(2) 116.8 .
O1 H1A O4 0.916(17) 1.734(17) 2.6440(15) 172(3) .
O8 H8C O7 0.916(17) 1.95(2) 2.8230(19) 159(3) .
O7 H7C O12 0.924(17) 1.825(17) 2.7423(17) 172(3) 2_676
O9 H9C O3 0.928(17) 1.962(17) 2.8898(19) 177(3) 1_565
O7 H7D O4 0.932(17) 1.904(18) 2.8243(18) 169(3) 2_665
O1 H1B O7 0.927(17) 1.811(18) 2.7292(16) 170(3) .
O12 H12C O5 0.921(17) 1.901(17) 2.8152(17) 172(3) 2_676
O6 H6C O5 0.935(17) 1.928(17) 2.8592(18) 174(3) .
O10 H10C O5 0.927(17) 1.898(18) 2.7891(19) 161(3) 1_455
O12 H12D O2 0.927(17) 1.905(17) 2.8279(17) 173(3) 1_566
O6 H6D O11 0.952(17) 1.877(17) 2.825(2) 174(3) 2_676
O13 H13C O10 0.959(17) 1.919(18) 2.871(2) 171(3) 1_655
O9 H9D O8 0.906(17) 1.856(19) 2.723(2) 160(3) .
O13 H13D O6 0.983(17) 1.845(19) 2.809(2) 166(3) 2_776
O10 H10D O9 0.926(17) 1.851(19) 2.742(2) 161(3) .
O8 H8D O11 0.925(17) 1.860(17) 2.779(2) 172(3) 2_676
O11 H11C O10 0.932(17) 1.94(2) 2.831(2) 158(3) .
O11 H11D O13 0.982(17) 1.827(18) 2.801(2) 172(3) 2_676
C20 H20 O12 0.93 2.64 3.408(2) 140.8 1_544
C15 H15A O3 0.97 2.42 3.2934(19) 150.3 .
C15 H15B O8 0.97 2.51 3.302(2) 138.4 1_545
C6 H6A O6 0.97 2.5 3.426(2) 160 .
C1 H1 O2 0.93 2.6 3.133(2) 116.8 .
O1 H1A O4 0.916(17) 1.734(17) 2.6440(15) 172(3) .
O1 H1B O7 0.927(17) 1.811(18) 2.7292(16) 170(3) .
O6 H6C O5 0.935(17) 1.928(17) 2.8592(18) 174(3) .
O6 H6D O11 0.952(17) 1.877(17) 2.825(2) 174(3) 2_676
O7 H7C O12 0.924(17) 1.825(17) 2.7423(17) 172(3) 2_676
O7 H7D O4 0.932(17) 1.904(18) 2.8243(18) 169(3) 2_665
O8 H8C O7 0.916(17) 1.95(2) 2.8230(19) 159(3) .
O8 H8D O11 0.925(17) 1.860(17) 2.779(2) 172(3) 2_676
O9 H9C O3 0.928(17) 1.962(17) 2.8898(19) 177(3) 1_565
O9 H9D O8 0.906(17) 1.856(19) 2.723(2) 160(3) .
O10 H10C O5 0.927(17) 1.898(18) 2.7891(19) 161(3) 1_455
O10 H10D O9 0.926(17) 1.851(19) 2.742(2) 161(3) .
O11 H11C O10 0.932(17) 1.94(2) 2.831(2) 158(3) .
O11 H11D O13 0.982(17) 1.827(18) 2.801(2) 172(3) 2_676
O12 H12C O5 0.921(17) 1.901(17) 2.8152(17) 172(3) 2_676
O12 H12D O2 0.927(17) 1.905(17) 2.8279(17) 173(3) 1_566
O13 H13C O10 0.959(17) 1.919(18) 2.871(2) 171(3) 1_655
O13 H13D O6 0.983(17) 1.845(19) 2.809(2) 166(3) 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 -1.1(2) .
Co1 N4 C20 C19 179.24(11) .
N4 C20 C19 C18 1.6(2) .
C20 C19 C18 C17 -0.7(2) .
C19 C18 C17 C16 -0.6(2) .
C20 N4 C16 C17 -0.3(2) .
Co1 N4 C16 C17 179.40(11) .
C20 N4 C16 C15 177.24(13) .
Co1 N4 C16 C15 -3.11(17) .
C18 C17 C16 N4 1.1(2) .
C18 C17 C16 C15 -176.25(14) .
N4 C16 C15 N3 -79.75(16) .
C17 C16 C15 N3 97.75(17) .
C16 C15 N3 C7 94.36(17) .
C16 C15 N3 C14 -90.80(16) .
C7 N3 C14 C13 4.52(17) .
C15 N3 C14 C13 -170.88(13) .
N3 C14 C13 C12 177.10(15) .
N3 C14 C13 C8 -1.43(17) .
C8 C13 C12 C11 2.1(2) .
C14 C13 C12 C11 -176.23(16) .
C13 C12 C11 C10 -1.4(2) .
C12 C11 C10 C9 -0.2(3) .
C11 C10 C9 C8 1.1(3) .
C10 C9 C8 C13 -0.4(2) .
C10 C9 C8 C7 178.41(16) .
C12 C13 C8 C9 -1.2(2) .
C14 C13 C8 C9 177.40(14) .
C12 C13 C8 C7 179.67(14) .
C14 C13 C8 C7 -1.71(17) .
C15 N3 C7 N2 -10.9(2) .
C14 N3 C7 N2 174.03(14) .
C15 N3 C7 C8 169.48(13) .
C14 N3 C7 C8 -5.64(17) .
C9 C8 C7 N2 5.8(3) .
C13 C8 C7 N2 -175.23(15) .
C9 C8 C7 N3 -174.54(16) .
C13 C8 C7 N3 4.39(16) .
N3 C7 N2 C6 174.85(13) .
C8 C7 N2 C6 -5.6(2) .
N3 C7 N2 Co1 -26.2(2) .
C8 C7 N2 Co1 153.33(12) .
C7 N2 C6 C5 -177.01(13) .
Co1 N2 C6 C5 20.22(14) .
N2 C6 C5 N1 -2.13(19) .
N2 C6 C5 C4 179.28(13) .
N1 C5 C4 C3 2.4(2) .
C6 C5 C4 C3 -179.09(15) .
C5 C4 C3 C2 -0.2(2) .
C4 C3 C2 C1 -1.7(2) .
C3 C2 C1 N1 1.6(2) .
C4 C5 N1 C1 -2.4(2) .
C6 C5 N1 C1 179.00(13) .
C4 C5 N1 Co1 161.79(12) .
C6 C5 N1 Co1 -16.77(16) .
C2 C1 N1 C5 0.4(2) .
C2 C1 N1 Co1 -161.07(12) .
Co1 O2 C21 O3 -2.32(15) .
Co1 O2 C21 C22 177.94(11) .
O2 C21 O3 Co1 2.09(14) .
C22 C21 O3 Co1 -178.18(13) .
O3 C21 C22 C23 7.7(2) .
O2 C21 C22 C23 -172.54(14) .
O3 C21 C22 C24 -171.84(14) .
O2 C21 C22 C24 7.9(2) .
C23 C22 C24 C23 -0.7(3) 2
C21 C22 C24 C23 178.85(14) 2
C24 C22 C23 C24 0.7(3) 2
C21 C22 C23 C24 -178.85(14) 2
O4 C25 C26 C27 -23.1(2) .
O5 C25 C26 C27 156.96(15) .
O4 C25 C26 C28 157.35(15) .
O5 C25 C26 C28 -22.6(2) .
C28 C26 C27 C28 0.3(3) 2_765
C25 C26 C27 C28 -179.21(14) 2_765
C27 C26 C28 C27 -0.3(3) 2_765
C25 C26 C28 C27 179.21(14) 2_765
