#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:09:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179559 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/28/4502894.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_4502894
loop_
_publ_author_name
'Tripuramallu, Bharat Kumar'
'Manna, Paulami'
'Nagaprasad Reddy, Samala'
'Das, Samar K.'
_publ_section_title
;
 Factors Affecting the Conformational Modulation of Flexible Ligands in
 the Self-Assembly Process of Coordination Polymers: Synthesis, Structural
 Characterization, Magnetic Properties, and Theoretical Studies of
 [Co(pda)(bix)]n, [Ni(pda)(bix)(H2O)]n,
 [Cu(pda)(bix)2(H2O)2]n·8nH2O, [Co2(μ-OH)(pda)(ptz)]n·nH2O,
 [Co(hfipbb)(bix)0.5]n, and [Co(2,6-pydc)(bix)1.5]n·4nH2O
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              777
_journal_paper_doi               10.1021/cg201111r
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C28 H32 Co N7 O8'
_chemical_formula_sum            'C28 H32 Co N7 O8'
_chemical_formula_weight         653.54
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                91.707(5)
_cell_angle_beta                 109.504(5)
_cell_angle_gamma                102.552(5)
_cell_formula_units_Z            2
_cell_length_a                   10.122(3)
_cell_length_b                   12.159(4)
_cell_length_c                   13.553(4)
_cell_measurement_reflns_used    6174
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.22
_cell_volume                     1525.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13731
_diffrn_reflns_theta_full        24.86
_diffrn_reflns_theta_max         24.86
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.9519
_exptl_absorpt_correction_T_min  0.8649
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0677P)²+0.9947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                4308
_reflns_number_total             5250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201111r_si_001.cif
_cod_data_source_block           compound-6
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502894
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C24 C 0.6388(4) 0.0312(3) 0.8504(3) 0.0491(10) Uani 1 1 d .
C18 C 0.8713(5) 0.2863(4) 0.7902(4) 0.0714(14) Uani 1 1 d .
H18 H 0.8698 0.2126 0.7686 0.086 Uiso 1 1 calc R
C28 C 0.6205(4) 0.1620(3) 0.9713(3) 0.0423(9) Uani 1 1 d .
C14 C -0.0536(5) -0.2613(4) 0.8155(4) 0.0641(13) Uani 1 1 d .
H14 H -0.1032 -0.2624 0.8623 0.077 Uiso 1 1 calc R
C22 C 0.5755(4) 0.2712(3) 0.9793(4) 0.0479(10) Uani 1 1 d .
C23 C 0.6111(5) 0.0068(4) 0.7348(4) 0.0552(11) Uani 1 1 d .
C5 C 0.1452(4) 0.5200(3) 0.5101(3) 0.0422(9) Uani 1 1 d .
C19 C 0.9901(5) 0.3721(5) 0.8262(4) 0.0745(14) Uani 1 1 d .
H19 H 1.0839 0.3691 0.8333 0.089 Uiso 1 1 calc R
C8 C 0.2119(5) 0.1811(4) 0.7354(4) 0.0622(12) Uani 1 1 d .
H8 H 0.2267 0.2516 0.7714 0.075 Uiso 1 1 calc R
C12 C 0.0110(5) -0.1779(3) 0.6752(3) 0.0525(11) Uani 1 1 d .
C20 C 0.8038(4) 0.4298(4) 0.8279(3) 0.0545(11) Uani 1 1 d .
H20 H 0.7474 0.4769 0.8383 0.065 Uiso 1 1 calc R
C17 C 0.0918(5) -0.2552(4) 0.6780(3) 0.0582(12) Uani 1 1 d .
H17 H 0.1419 -0.2537 0.6315 0.070 Uiso 1 1 calc R
C15 C 0.0274(4) -0.3389(3) 0.8179(3) 0.0513(11) Uani 1 1 d .
C6 C 0.0564(4) 0.5814(3) 0.4482(3) 0.0500(10) Uani 1 1 d .
H6 H 0.0937 0.6373 0.4127 0.060 Uiso 1 1 calc R
C10 C 0.2485(5) 0.0395(3) 0.6654(3) 0.0530(11) Uani 1 1 d .
H10 H 0.2935 -0.0099 0.6426 0.064 Uiso 1 1 calc R
C4 C 0.3026(4) 0.5472(3) 0.5228(4) 0.0546(11) Uani 1 1 d .
H4A H 0.3140 0.5749 0.4591 0.066 Uiso 1 1 calc R
H4B H 0.3555 0.6069 0.5804 0.066 Uiso 1 1 calc R
C27 C 0.6744(5) 0.1011(3) 1.0524(3) 0.0558(11) Uani 1 1 d .
H27 H 0.6860 0.1259 1.1211 0.067 Uiso 1 1 calc R
C16 C 0.1005(5) -0.3348(3) 0.7481(3) 0.0565(11) Uani 1 1 d .
H16 H 0.1563 -0.3864 0.7485 0.068 Uiso 1 1 calc R
C7 C 0.0859(4) 0.4388(3) 0.5617(3) 0.0517(10) Uani 1 1 d .
H7 H 0.1439 0.3966 0.6044 0.062 Uiso 1 1 calc R
C13 C -0.0622(5) -0.1819(4) 0.7447(4) 0.0617(12) Uani 1 1 d .
H13 H -0.1181 -0.1303 0.7439 0.074 Uiso 1 1 calc R
C9 C 0.0834(5) 0.1062(4) 0.6934(4) 0.0680(13) Uani 1 1 d .
H9 H -0.0049 0.1148 0.6951 0.082 Uiso 1 1 calc R
C25 C 0.6921(5) -0.0333(4) 0.9294(4) 0.0637(13) Uani 1 1 d .
H25 H 0.7149 -0.1004 0.9139 0.076 Uiso 1 1 calc R
C26 C 0.7110(5) 0.0028(4) 1.0312(4) 0.0649(13) Uani 1 1 d .
H26 H 0.7485 -0.0390 1.0856 0.078 Uiso 1 1 calc R
C11 C 0.0032(5) -0.0915(4) 0.5987(4) 0.0739(15) Uani 1 1 d .
H11A H 0.0232 -0.1193 0.5387 0.089 Uiso 1 1 calc R
H11B H -0.0936 -0.0792 0.5734 0.089 Uiso 1 1 calc R
C21 C 1.0385(5) 0.5765(4) 0.8966(4) 0.0676(13) Uani 1 1 d .
H21A H 1.1382 0.5717 0.9267 0.081 Uiso 1 1 calc R
H21B H 1.0105 0.6027 0.9533 0.081 Uiso 1 1 calc R
C1 C 0.4379(4) 0.4225(3) 0.6380(3) 0.0455(9) Uani 1 1 d .
H1 H 0.4691 0.4705 0.7002 0.055 Uiso 1 1 calc R
C3 C 0.3374(4) 0.3574(4) 0.4738(3) 0.0536(11) Uani 1 1 d .
H3 H 0.2875 0.3502 0.4016 0.064 Uiso 1 1 calc R
C2 C 0.3978(4) 0.2802(4) 0.5286(3) 0.0522(10) Uani 1 1 d .
H2 H 0.3959 0.2090 0.5003 0.063 Uiso 1 1 calc R
Co1 Co 0.53857(5) 0.22623(4) 0.75469(4) 0.04134(19) Uani 1 1 d .
H6A H 0.518(7) 0.239(5) 0.269(5) 0.13(3) Uiso 1 1 d .
H7A H 0.305(7) 0.396(5) 0.010(5) 0.11(2) Uiso 1 1 d .
H8A H 0.609(6) 0.486(5) 0.107(5) 0.09(2) Uiso 1 1 d .
H8B H 0.584(7) 0.586(5) 0.115(5) 0.12(2) Uiso 1 1 d .
N1 N 0.4623(3) 0.3217(3) 0.6322(3) 0.0445(8) Uani 1 1 d .
N2 N 0.3631(3) 0.4483(3) 0.5441(3) 0.0438(8) Uani 1 1 d .
N3 N 0.3168(3) 0.1396(3) 0.7181(3) 0.0484(8) Uani 1 1 d .
N4 N 0.1079(4) 0.0166(3) 0.6485(3) 0.0533(9) Uani 1 1 d .
N5 N 0.7541(3) 0.3226(3) 0.7900(3) 0.0480(8) Uani 1 1 d .
N6 N 0.9464(4) 0.4625(3) 0.8496(3) 0.0527(9) Uani 1 1 d .
N7 N 0.6061(3) 0.1272(2) 0.8734(3) 0.0424(8) Uani 1 1 d .
O1 O 0.6216(5) -0.0865(3) 0.7033(3) 0.0886(12) Uani 1 1 d .
O2 O 0.5776(3) 0.0842(2) 0.6790(2) 0.0569(7) Uani 1 1 d .
O3 O 0.5800(3) 0.3084(3) 1.0665(2) 0.0653(8) Uani 1 1 d .
O4 O 0.5342(3) 0.3150(2) 0.8946(2) 0.0501(7) Uani 1 1 d .
O5 O 0.6686(6) 0.1255(6) 0.4997(4) 0.161(2) Uani 1 1 d .
O6 O 0.4852(6) 0.3012(4) 0.2367(4) 0.1183(17) Uani 1 1 d .
O7 O 0.2771(6) 0.3635(5) 0.0605(5) 0.145(2) Uani 1 1 d .
O8 O 0.6532(4) 0.5454(4) 0.1191(3) 0.0753(11) Uani 1 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 0.0000 0.0000 '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'
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'
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
N7 C24 C25 120.1(4) . .
N7 C24 C23 112.8(3) . .
C25 C24 C23 127.1(4) . .
C19 C18 N5 110.1(4) . .
C19 C18 H18 124.9 . .
N5 C18 H18 124.9 . .
N7 C28 C27 120.3(4) . .
N7 C28 C22 112.9(3) . .
C27 C28 C22 126.8(4) . .
C15 C14 C13 120.8(4) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
O3 C22 O4 126.2(4) . .
O3 C22 C28 117.8(4) . .
O4 C22 C28 116.0(4) . .
O1 C23 O2 126.2(4) . .
O1 C23 C24 118.0(4) . .
O2 C23 C24 115.8(4) . .
C7 C5 C6 117.7(4) . .
C7 C5 C4 122.7(3) . .
C6 C5 C4 119.6(3) . .
N6 C19 C18 106.2(4) . .
N6 C19 H19 126.9 . .
C18 C19 H19 126.9 . .
C9 C8 N3 110.5(4) . .
C9 C8 H8 124.8 . .
N3 C8 H8 124.8 . .
C17 C12 C13 118.2(4) . .
C17 C12 C11 120.7(4) . .
C13 C12 C11 121.1(5) . .
N5 C20 N6 111.0(4) . .
N5 C20 H20 124.5 . .
N6 C20 H20 124.5 . .
C12 C17 C16 121.3(4) . .
C12 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C14 C15 C16 118.3(4) . .
C14 C15 C21 120.4(4) . 1_445
C16 C15 C21 121.3(4) . 1_445
C7 C6 C5 120.8(4) 2_566 .
C7 C6 H6 119.6 2_566 .
C5 C6 H6 119.6 . .
N3 C10 N4 112.3(4) . .
N3 C10 H10 123.8 . .
N4 C10 H10 123.8 . .
N2 C4 C5 111.8(3) . .
N2 C4 H4A 109.3 . .
C5 C4 H4A 109.3 . .
N2 C4 H4B 109.3 . .
C5 C4 H4B 109.3 . .
H4A C4 H4B 107.9 . .
C28 C27 C26 119.2(4) . .
C28 C27 H27 120.4 . .
C26 C27 H27 120.4 . .
C17 C16 C15 120.6(4) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C6 C7 C5 121.5(4) 2_566 .
C6 C7 H7 119.2 2_566 .
C5 C7 H7 119.2 . .
C12 C13 C14 120.8(4) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
N4 C9 C8 106.3(4) . .
N4 C9 H9 126.8 . .
C8 C9 H9 126.8 . .
C26 C25 C24 119.0(4) . .
C26 C25 H25 120.5 . .
C24 C25 H25 120.5 . .
C25 C26 C27 119.7(4) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
N4 C11 C12 110.9(3) . .
N4 C11 H11A 109.5 . .
C12 C11 H11A 109.5 . .
N4 C11 H11B 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
N6 C21 C15 112.5(3) . 1_665
N6 C21 H21A 109.1 . .
C15 C21 H21A 109.1 1_665 .
N6 C21 H21B 109.1 . .
C15 C21 H21B 109.1 1_665 .
H21A C21 H21B 107.8 . .
N1 C1 N2 112.0(4) . .
N1 C1 H1 124.0 . .
N2 C1 H1 124.0 . .
C2 C3 N2 106.6(4) . .
C2 C3 H3 126.7 . .
N2 C3 H3 126.7 . .
C3 C2 N1 109.7(4) . .
C3 C2 H2 125.2 . .
N1 C2 H2 125.2 . .
N7 Co1 N1 177.70(12) . .
N7 Co1 N5 90.97(12) . .
N1 Co1 N5 91.26(12) . .
N7 Co1 N3 91.87(12) . .
N1 Co1 N3 85.93(12) . .
N5 Co1 N3 176.12(13) . .
N7 Co1 O2 75.31(12) . .
N1 Co1 O2 104.05(12) . .
N5 Co1 O2 92.38(12) . .
N3 Co1 O2 90.90(13) . .
N7 Co1 O4 75.03(12) . .
N1 Co1 O4 105.58(12) . .
N5 Co1 O4 88.52(12) . .
N3 Co1 O4 89.66(12) . .
O2 Co1 O4 150.33(11) . .
C1 N1 C2 105.2(3) . .
C1 N1 Co1 128.4(3) . .
C2 N1 Co1 125.0(3) . .
C1 N2 C3 106.5(3) . .
C1 N2 C4 126.7(4) . .
C3 N2 C4 126.2(4) . .
C10 N3 C8 104.1(4) . .
C10 N3 Co1 128.4(3) . .
C8 N3 Co1 127.2(3) . .
C10 N4 C9 106.8(4) . .
C10 N4 C11 125.8(4) . .
C9 N4 C11 127.2(4) . .
C20 N5 C18 105.1(4) . .
C20 N5 Co1 125.9(3) . .
C18 N5 Co1 128.6(3) . .
C20 N6 C19 107.5(4) . .
C20 N6 C21 125.6(4) . .
C19 N6 C21 126.8(4) . .
C28 N7 C24 121.6(3) . .
C28 N7 Co1 119.4(2) . .
C24 N7 Co1 118.9(3) . .
C23 O2 Co1 116.7(3) . .
C22 O4 Co1 116.6(2) . .
H8A O8 H8B 101(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C24 N7 1.336(5) .
C24 C25 1.379(6) .
C24 C23 1.505(6) .
C18 C19 1.344(6) .
C18 N5 1.351(5) .
C18 H18 0.9300 .
C28 N7 1.331(5) .
C28 C27 1.371(5) .
C28 C22 1.506(5) .
C14 C15 1.372(6) .
C14 C13 1.377(6) .
C14 H14 0.9300 .
C22 O3 1.236(5) .
C22 O4 1.260(5) .
C23 O1 1.239(5) .
C23 O2 1.258(5) .
C5 C7 1.374(5) .
C5 C6 1.377(5) .
C5 C4 1.504(5) .
C19 N6 1.338(6) .
C19 H19 0.9300 .
C8 C9 1.343(6) .
C8 N3 1.352(5) .
C8 H8 0.9300 .
C12 C17 1.366(6) .
C12 C13 1.376(6) .
C12 C11 1.493(6) .
C20 N5 1.311(5) .
C20 N6 1.337(5) .
C20 H20 0.9300 .
C17 C16 1.372(6) .
C17 H17 0.9300 .
C15 C16 1.378(6) .
C15 C21 1.498(6) 1_445
C6 C7 1.367(5) 2_566
C6 H6 0.9300 .
C10 N3 1.313(5) .
C10 N4 1.327(5) .
C10 H10 0.9300 .
C4 N2 1.459(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C27 C26 1.375(6) .
C27 H27 0.9300 .
C16 H16 0.9300 .
C7 C6 1.367(5) 2_566
C7 H7 0.9300 .
C13 H13 0.9300 .
C9 N4 1.341(6) .
C9 H9 0.9300 .
C25 C26 1.373(7) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C11 N4 1.473(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C21 N6 1.479(5) .
C21 C15 1.498(6) 1_665
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C1 N1 1.307(5) .
C1 N2 1.332(5) .
C1 H1 0.9300 .
C3 C2 1.340(6) .
C3 N2 1.357(5) .
C3 H3 0.9300 .
C2 N1 1.362(5) .
C2 H2 0.9300 .
Co1 N7 2.060(3) .
Co1 N1 2.085(3) .
Co1 N5 2.126(3) .
Co1 N3 2.143(3) .
Co1 O2 2.157(3) .
Co1 O4 2.172(3) .
O6 H6A 0.95(6) .
O7 H7A 0.89(6) .
O8 H8A 0.74(6) .
O8 H8B 0.92(7) .
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
C13 H13 O1 0.93 2.68 3.515(6) 149.7 1_455
C14 H14 O7 0.93 2.46 3.306(7) 150.6 2_556
C10 H10 O5 0.93 2.53 3.384(7) 152.5 2_656
C8 H8 O8 0.93 2.65 3.556(6) 163.6 2_666
C19 H19 O8 0.93 2.49 3.344(6) 153.2 2_766
C20 H20 O7 0.93 2.45 3.282(8) 149.4 2_666
C4 H4B O6 0.97 2.53 3.447(7) 158.7 2_666
C1 H1 O6 0.93 2.77 3.524(6) 138.6 2_666
O6 H6A O1 0.95(6) 2.20(7) 2.851(6) 125(5) 2_656
O8 H8B O4 0.92(7) 1.86(7) 2.774(5) 171(6) 2_666
O8 H8A O3 0.74(6) 2.15(6) 2.822(5) 152(6) 1_554
O7 H7A O8 0.89(6) 2.05(7) 2.935(7) 172(6) 2_665
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
N7 C28 C22 O3 177.4(3) . .
C27 C28 C22 O3 -3.9(6) . .
N7 C28 C22 O4 -1.4(5) . .
C27 C28 C22 O4 177.3(4) . .
N7 C24 C23 O1 -171.7(4) . .
C25 C24 C23 O1 8.5(7) . .
N7 C24 C23 O2 7.6(6) . .
C25 C24 C23 O2 -172.3(4) . .
N5 C18 C19 N6 0.6(6) . .
C13 C12 C17 C16 0.0(6) . .
C11 C12 C17 C16 179.7(4) . .
C13 C14 C15 C16 0.4(6) . .
C13 C14 C15 C21 178.7(4) . 1_445
C7 C5 C6 C7 -0.4(7) . 2_566
C4 C5 C6 C7 -177.6(4) . 2_566
C7 C5 C4 N2 30.7(6) . .
C6 C5 C4 N2 -152.2(4) . .
N7 C28 C27 C26 -1.1(6) . .
C22 C28 C27 C26 -179.6(4) . .
C12 C17 C16 C15 0.0(6) . .
C14 C15 C16 C17 -0.2(6) . .
C21 C15 C16 C17 -178.5(4) 1_445 .
C6 C5 C7 C6 0.5(7) . 2_566
C4 C5 C7 C6 177.5(4) . 2_566
C17 C12 C13 C14 0.2(6) . .
C11 C12 C13 C14 -179.5(4) . .
C15 C14 C13 C12 -0.4(7) . .
N3 C8 C9 N4 -0.3(6) . .
N7 C24 C25 C26 -0.1(7) . .
C23 C24 C25 C26 179.7(4) . .
C24 C25 C26 C27 1.2(7) . .
C28 C27 C26 C25 -0.6(7) . .
C17 C12 C11 N4 -96.1(5) . .
C13 C12 C11 N4 83.6(5) . .
N2 C3 C2 N1 -0.6(5) . .
N2 C1 N1 C2 -0.7(4) . .
N2 C1 N1 Co1 -167.5(2) . .
C3 C2 N1 C1 0.8(4) . .
C3 C2 N1 Co1 168.2(3) . .
N7 Co1 N1 C1 115(3) . .
N5 Co1 N1 C1 -78.9(3) . .
N3 Co1 N1 C1 98.4(3) . .
O2 Co1 N1 C1 -171.7(3) . .
O4 Co1 N1 C1 9.9(3) . .
N7 Co1 N1 C2 -50(3) . .
N5 Co1 N1 C2 116.6(3) . .
N3 Co1 N1 C2 -66.0(3) . .
O2 Co1 N1 C2 23.9(3) . .
O4 Co1 N1 C2 -154.5(3) . .
N1 C1 N2 C3 0.4(4) . .
N1 C1 N2 C4 172.3(3) . .
C2 C3 N2 C1 0.2(4) . .
C2 C3 N2 C4 -171.9(3) . .
C5 C4 N2 C1 -97.7(4) . .
C5 C4 N2 C3 72.7(5) . .
N4 C10 N3 C8 0.4(5) . .
N4 C10 N3 Co1 -173.8(3) . .
C9 C8 N3 C10 0.0(5) . .
C9 C8 N3 Co1 174.3(3) . .
N7 Co1 N3 C10 -77.2(4) . .
N1 Co1 N3 C10 102.1(4) . .
N5 Co1 N3 C10 145.8(18) . .
O2 Co1 N3 C10 -1.9(3) . .
O4 Co1 N3 C10 -152.2(3) . .
N7 Co1 N3 C8 109.8(4) . .
N1 Co1 N3 C8 -70.8(4) . .
N5 Co1 N3 C8 -27(2) . .
O2 Co1 N3 C8 -174.8(4) . .
O4 Co1 N3 C8 34.8(4) . .
N3 C10 N4 C9 -0.6(5) . .
N3 C10 N4 C11 -175.3(4) . .
C8 C9 N4 C10 0.6(5) . .
C8 C9 N4 C11 175.1(4) . .
C12 C11 N4 C10 78.8(6) . .
C12 C11 N4 C9 -94.8(6) . .
N6 C20 N5 C18 1.3(5) . .
N6 C20 N5 Co1 174.7(3) . .
C19 C18 N5 C20 -1.2(6) . .
C19 C18 N5 Co1 -174.4(3) . .
N7 Co1 N5 C20 -113.3(3) . .
N1 Co1 N5 C20 67.2(3) . .
N3 Co1 N5 C20 24(2) . .
O2 Co1 N5 C20 171.3(3) . .
O4 Co1 N5 C20 -38.3(3) . .
N7 Co1 N5 C18 58.5(4) . .
N1 Co1 N5 C18 -120.9(4) . .
N3 Co1 N5 C18 -164.5(18) . .
O2 Co1 N5 C18 -16.8(4) . .
O4 Co1 N5 C18 133.5(4) . .
N5 C20 N6 C19 -1.0(5) . .
N5 C20 N6 C21 -177.8(4) . .
C18 C19 N6 C20 0.2(6) . .
C18 C19 N6 C21 177.0(4) . .
C15 C21 N6 C20 -78.6(6) 1_665 .
C15 C21 N6 C19 105.2(5) 1_665 .
C27 C28 N7 C24 2.1(6) . .
C22 C28 N7 C24 -179.1(3) . .
C27 C28 N7 Co1 -175.7(3) . .
C22 C28 N7 Co1 3.1(4) . .
C25 C24 N7 C28 -1.5(6) . .
C23 C24 N7 C28 178.6(3) . .
C25 C24 N7 Co1 176.3(3) . .
C23 C24 N7 Co1 -3.6(4) . .
N1 Co1 N7 C28 -108(3) . .
N5 Co1 N7 C28 85.5(3) . .
N3 Co1 N7 C28 -91.8(3) . .
O2 Co1 N7 C28 177.7(3) . .
O4 Co1 N7 C28 -2.7(3) . .
N1 Co1 N7 C24 74(3) . .
N5 Co1 N7 C24 -92.3(3) . .
N3 Co1 N7 C24 90.3(3) . .
O2 Co1 N7 C24 -0.1(3) . .
O4 Co1 N7 C24 179.5(3) . .
O1 C23 O2 Co1 171.3(4) . .
C24 C23 O2 Co1 -7.9(5) . .
N7 Co1 O2 C23 4.7(3) . .
N1 Co1 O2 C23 -173.1(3) . .
N5 Co1 O2 C23 95.0(3) . .
N3 Co1 O2 C23 -87.0(3) . .
O4 Co1 O2 C23 3.9(4) . .
O3 C22 O4 Co1 -179.5(3) . .
C28 C22 O4 Co1 -0.8(4) . .
N7 Co1 O4 C22 1.8(3) . .
N1 Co1 O4 C22 179.5(3) . .
N5 Co1 O4 C22 -89.6(3) . .
N3 Co1 O4 C22 93.8(3) . .
O2 Co1 O4 C22 2.6(4) . .
