#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:36:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179253 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/73/4317316.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_4317316
loop_
_publ_author_name
'Cassandra E. Searls'
'Scott T. Kleespies'
'Matthew L. Eppright'
'Sarina C. Schwartz'
'Glenn P. A. Yap'
'Robert C. Scarrow'
_publ_section_title
;
 Trigonal Bi- and Monopyramidal Cobalt(II) Complexes of a Novel
 Guanidine-Based Tripodal Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11261
_journal_page_last               11263
_journal_paper_doi               10.1021/ic101612f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C31 H66 Co N10 O4'
_chemical_formula_weight         701.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.521(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.458(5)
_cell_length_b                   13.570(4)
_cell_length_c                   18.185(5)
_cell_measurement_reflns_used    984
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.15
_cell_measurement_theta_min      2.34
_cell_volume                     4026(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       ω
_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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41137
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.9185
_exptl_absorpt_correction_T_min  0.8637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7076
_refine_ls_number_restraints     385
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0932
_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)+(0.1034P)²+8.8469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2312
_refine_ls_wR_factor_ref         0.2524
_reflns_number_gt                5282
_reflns_number_total             7076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101612f_si_002_1.cif
_cod_data_source_block           robs005
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4027(2)
_cod_database_code               4317316
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.69911(5) 0.48204(5) 0.81435(3) 0.0570(3) Uani 1 1 d U . .
N1 N 0.5837(3) 0.4687(4) 0.7331(2) 0.0738(12) Uani 1 1 d U . .
N2 N 0.6811(3) 0.3344(3) 0.8196(3) 0.0678(11) Uani 1 1 d U . .
N3 N 0.7361(4) 0.2907(5) 0.9367(4) 0.1016(19) Uani 1 1 d DU . .
H3 H 0.731(5) 0.344(4) 0.953(4) 0.122 Uiso 1 1 d D . .
N4 N 0.7247(4) 0.1707(4) 0.8455(6) 0.127(3) Uani 1 1 d DU . .
H4 H 0.733(6) 0.142(7) 0.884(3) 0.152 Uiso 1 1 d D . .
N5 N 0.7432(3) 0.5226(3) 0.7173(2) 0.0678(11) Uani 1 1 d U . .
N6 N 0.8825(4) 0.5178(4) 0.7581(3) 0.0800(14) Uani 1 1 d DU . .
H6 H 0.862(4) 0.517(5) 0.795(3) 0.096 Uiso 1 1 d D . .
N7 N 0.8413(4) 0.5396(6) 0.6323(3) 0.105(2) Uani 1 1 d DU . .
H7 H 0.805(4) 0.533(6) 0.599(3) 0.126 Uiso 1 1 d D . .
N8 N 0.6279(3) 0.5923(3) 0.8515(2) 0.0716(12) Uani 1 1 d U . .
N9 N 0.7196(5) 0.7166(4) 0.8945(3) 0.0996(18) Uani 1 1 d DU . .
H9 H 0.737(5) 0.758(5) 0.923(4) 0.120 Uiso 1 1 d D . .
N10 N 0.5990(5) 0.7044(4) 0.9448(3) 0.110(2) Uani 1 1 d DU . .
H10 H 0.616(5) 0.758(4) 0.956(5) 0.132 Uiso 1 1 d D . .
O1 O 0.8029(3) 0.5038(3) 0.88618(18) 0.0731(10) Uani 1 1 d U . .
O2 O 0.7410(5) 0.4899(5) 0.9872(3) 0.153(3) Uani 1 1 d U . .
O3 O 0.7024(4) 0.8831(4) 0.9935(3) 0.125(2) Uani 1 1 d U . .
O4 O 0.7463(5) 1.0078(5) 0.9498(8) 0.285(8) Uani 1 1 d U . .
C1 C 0.7153(4) 0.2679(4) 0.8658(5) 0.0872(17) Uani 1 1 d U . .
C2 C 0.7947(5) 0.2402(7) 0.9941(6) 0.135(3) Uani 1 1 d U . .
H2A H 0.8003 0.1707 0.9774 0.162 Uiso 1 1 calc R . .
C3 C 0.7579(7) 0.2367(13) 1.0641(7) 0.244(9) Uani 1 1 d U . .
H3A H 0.6996 0.2200 1.0532 0.367 Uiso 1 1 calc R . .
H3B H 0.7637 0.3012 1.0885 0.367 Uiso 1 1 calc R . .
H3C H 0.7859 0.1866 1.0969 0.367 Uiso 1 1 calc R . .
C4 C 0.8787(5) 0.2854(7) 1.0030(6) 0.148(4) Uani 1 1 d U . .
H4A H 0.8973 0.2920 0.9542 0.222 Uiso 1 1 calc R . .
H4B H 0.9168 0.2431 1.0347 0.222 Uiso 1 1 calc R . .
H4C H 0.8767 0.3506 1.0259 0.222 Uiso 1 1 calc R . .
C5 C 0.7657(6) 0.1462(5) 0.7827(8) 0.168(4) Uani 1 1 d U . .
H5A H 0.7698 0.2081 0.7535 0.201 Uiso 1 1 calc R . .
C6 C 0.7118(8) 0.0701(7) 0.7307(10) 0.241(7) Uani 1 1 d U . .
H6A H 0.6598 0.1010 0.7108 0.362 Uiso 1 1 calc R . .
H6B H 0.7010 0.0117 0.7596 0.362 Uiso 1 1 calc R . .
H6C H 0.7416 0.0506 0.6897 0.362 Uiso 1 1 calc R . .
C7 C 0.8512(7) 0.1105(8) 0.8066(10) 0.238(7) Uani 1 1 d U . .
H7A H 0.8844 0.1646 0.8302 0.356 Uiso 1 1 calc R . .
H7B H 0.8752 0.0872 0.7632 0.356 Uiso 1 1 calc R . .
H7C H 0.8499 0.0564 0.8421 0.356 Uiso 1 1 calc R . .
C8 C 0.6260(4) 0.2981(5) 0.7552(4) 0.0892(17) Uani 1 1 d U . .
H8A H 0.6064 0.2310 0.7651 0.107 Uiso 1 1 calc R . .
H8B H 0.6553 0.2952 0.7110 0.107 Uiso 1 1 calc R . .
C9 C 0.5539(4) 0.3687(6) 0.7414(4) 0.0885(17) Uani 1 1 d U . .
H9A H 0.5179 0.3490 0.6959 0.106 Uiso 1 1 calc R . .
H9B H 0.5215 0.3659 0.7835 0.106 Uiso 1 1 calc R . .
C10 C 0.8189(4) 0.5270(4) 0.7016(3) 0.0719(15) Uani 1 1 d U . .
C11 C 0.9536(4) 0.4536(7) 0.7535(4) 0.098(2) Uani 1 1 d U . .
H11A H 0.9780 0.4700 0.7074 0.117 Uiso 1 1 calc R . .
C12 C 0.9264(6) 0.3449(7) 0.7503(6) 0.136(3) Uani 1 1 d U . .
H12A H 0.9735 0.3027 0.7444 0.204 Uiso 1 1 calc R . .
H12B H 0.8836 0.3352 0.7081 0.204 Uiso 1 1 calc R . .
H12C H 0.9049 0.3275 0.7964 0.204 Uiso 1 1 calc R . .
C13 C 1.0154(5) 0.4736(10) 0.8196(5) 0.155(4) Uani 1 1 d U . .
H13A H 1.0294 0.5439 0.8212 0.232 Uiso 1 1 calc R . .
H13B H 1.0649 0.4346 0.8161 0.232 Uiso 1 1 calc R . .
H13C H 0.9925 0.4555 0.8648 0.232 Uiso 1 1 calc R . .
C14 C 0.9065(6) 0.6068(9) 0.6180(4) 0.145(4) Uani 1 1 d U . .
H14A H 0.9512 0.6039 0.6609 0.174 Uiso 1 1 calc R . .
C15 C 0.9398(8) 0.5713(14) 0.5503(6) 0.246(7) Uani 1 1 d U . .
H15A H 0.9818 0.6173 0.5378 0.369 Uiso 1 1 calc R . .
H15B H 0.8953 0.5675 0.5089 0.369 Uiso 1 1 calc R . .
H15C H 0.9641 0.5059 0.5598 0.369 Uiso 1 1 calc R . .
C16 C 0.8768(9) 0.7098(10) 0.6093(7) 0.233(6) Uani 1 1 d U . .
H16A H 0.8702 0.7371 0.6581 0.350 Uiso 1 1 calc R . .
H16B H 0.8240 0.7110 0.5774 0.350 Uiso 1 1 calc R . .
H16C H 0.9167 0.7495 0.5866 0.350 Uiso 1 1 calc R . .
C17 C 0.6760(4) 0.5610(6) 0.6635(3) 0.0877(18) Uani 1 1 d U . .
H17A H 0.6949 0.5701 0.6144 0.105 Uiso 1 1 calc R . .
H17B H 0.6570 0.6254 0.6803 0.105 Uiso 1 1 calc R . .
C18 C 0.6073(4) 0.4867(6) 0.6581(3) 0.0860(18) Uani 1 1 d U . .
H18A H 0.5595 0.5118 0.6246 0.103 Uiso 1 1 calc R . .
H18B H 0.6253 0.4242 0.6372 0.103 Uiso 1 1 calc R . .
C19 C 0.6483(5) 0.6679(4) 0.8965(3) 0.0875(18) Uani 1 1 d U . .
C20 C 0.7542(5) 0.7338(4) 0.8266(4) 0.096(2) Uani 1 1 d U . .
H20A H 0.7598 0.6691 0.8013 0.115 Uiso 1 1 calc R . .
C21 C 0.8399(7) 0.7791(7) 0.8462(5) 0.139(3) Uani 1 1 d U . .
H21A H 0.8750 0.7332 0.8775 0.209 Uiso 1 1 calc R . .
H21B H 0.8354 0.8411 0.8730 0.209 Uiso 1 1 calc R . .
H21C H 0.8638 0.7920 0.8005 0.209 Uiso 1 1 calc R . .
C22 C 0.6996(7) 0.8009(6) 0.7744(4) 0.132(3) Uani 1 1 d U . .
H22A H 0.6482 0.7667 0.7569 0.197 Uiso 1 1 calc R . .
H22B H 0.7277 0.8181 0.7319 0.197 Uiso 1 1 calc R . .
H22C H 0.6876 0.8611 0.8008 0.197 Uiso 1 1 calc R . .
C23 C 0.5605(5) 0.6423(5) 0.9973(3) 0.093(2) Uani 1 1 d U . .
H23A H 0.5549 0.5739 0.9768 0.112 Uiso 1 1 calc R . .
C24 C 0.6151(5) 0.6388(5) 1.0711(3) 0.102(2) Uani 1 1 d U . .
H24A H 0.6674 0.6078 1.0644 0.154 Uiso 1 1 calc R . .
H24B H 0.5882 0.6004 1.1066 0.154 Uiso 1 1 calc R . .
H24C H 0.6250 0.7060 1.0899 0.154 Uiso 1 1 calc R . .
C25 C 0.4759(7) 0.6806(9) 1.0051(5) 0.165(5) Uani 1 1 d U . .
H25A H 0.4414 0.6775 0.9570 0.248 Uiso 1 1 calc R . .
H25B H 0.4799 0.7491 1.0224 0.248 Uiso 1 1 calc R . .
H25C H 0.4515 0.6402 1.0412 0.248 Uiso 1 1 calc R . .
C26 C 0.5417(4) 0.5651(5) 0.8350(3) 0.0876(18) Uani 1 1 d U . .
H26A H 0.5063 0.6195 0.8482 0.105 Uiso 1 1 calc R . .
H26B H 0.5301 0.5058 0.8636 0.105 Uiso 1 1 calc R . .
C27 C 0.5255(4) 0.5443(6) 0.7528(3) 0.095(2) Uani 1 1 d U . .
H27A H 0.4685 0.5205 0.7397 0.114 Uiso 1 1 calc R . .
H27B H 0.5320 0.6056 0.7246 0.114 Uiso 1 1 calc R . .
C28 C 0.7981(7) 0.5163(5) 0.9564(4) 0.116(3) Uani 1 1 d U . .
C29 C 0.8743(9) 0.5652(8) 0.9968(5) 0.199(5) Uani 1 1 d U . .
H29A H 0.8650 0.5816 1.0475 0.299 Uiso 1 1 calc R . .
H29B H 0.8861 0.6255 0.9705 0.299 Uiso 1 1 calc R . .
H29C H 0.9209 0.5199 0.9983 0.299 Uiso 1 1 calc R . .
C30 C 0.6923(5) 0.9617(5) 0.9607(4) 0.093(2) Uani 1 1 d U . .
C31 C 0.6104(6) 1.0034(9) 0.9427(5) 0.147(4) Uani 1 1 d U . .
H31A H 0.5693 0.9524 0.9479 0.221 Uiso 1 1 calc R . .
H31B H 0.6034 1.0278 0.8916 0.221 Uiso 1 1 calc R . .
H31C H 0.6033 1.0580 0.9766 0.221 Uiso 1 1 calc R . .
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'
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'
Co Co 0.3494 0.9721 '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
_geom_angle_publ_flag
N2 Co1 O1 103.24(18) . . ?
N2 Co1 N8 127.31(19) . . ?
O1 Co1 N8 98.59(19) . . ?
N2 Co1 N5 111.89(18) . . ?
O1 Co1 N5 98.64(18) . . ?
N8 Co1 N5 111.32(18) . . ?
N2 Co1 N1 80.6(2) . . ?
O1 Co1 N1 176.21(17) . . ?
N8 Co1 N1 78.9(2) . . ?
N5 Co1 N1 79.74(18) . . ?
C9 N1 C27 112.5(5) . . ?
C9 N1 C18 112.3(5) . . ?
C27 N1 C18 111.3(5) . . ?
C9 N1 Co1 105.8(4) . . ?
C27 N1 Co1 107.6(4) . . ?
C18 N1 Co1 106.8(4) . . ?
C1 N2 C8 116.7(6) . . ?
C1 N2 Co1 131.1(5) . . ?
C8 N2 Co1 111.9(4) . . ?
C1 N3 C2 129.3(7) . . ?
C1 N4 C5 120.8(6) . . ?
C10 N5 C17 119.4(4) . . ?
C10 N5 Co1 130.2(4) . . ?
C17 N5 Co1 110.1(4) . . ?
C10 N6 C11 123.1(5) . . ?
C10 N7 C14 122.4(6) . . ?
C19 N8 C26 119.0(5) . . ?
C19 N8 Co1 130.7(5) . . ?
C26 N8 Co1 109.0(4) . . ?
C19 N9 C20 122.8(6) . . ?
C19 N10 C23 123.4(5) . . ?
C28 O1 Co1 119.7(6) . . ?
N2 C1 N3 119.8(6) . . ?
N2 C1 N4 122.7(9) . . ?
N3 C1 N4 117.2(7) . . ?
C3 C2 N3 108.5(7) . . ?
C3 C2 C4 113.3(11) . . ?
N3 C2 C4 112.9(6) . . ?
N4 C5 C7 111.4(12) . . ?
N4 C5 C6 109.8(7) . . ?
C7 C5 C6 113.0(9) . . ?
N2 C8 C9 107.9(5) . . ?
N1 C9 C8 109.8(5) . . ?
N5 C10 N7 125.6(5) . . ?
N5 C10 N6 119.0(5) . . ?
N7 C10 N6 115.4(6) . . ?
N6 C11 C13 108.0(7) . . ?
N6 C11 C12 109.8(6) . . ?
C13 C11 C12 111.6(8) . . ?
N7 C14 C16 111.7(10) . . ?
N7 C14 C15 107.7(8) . . ?
C16 C14 C15 111.6(10) . . ?
N5 C17 C18 107.3(5) . . ?
N1 C18 C17 109.5(5) . . ?
N8 C19 N9 120.8(6) . . ?
N8 C19 N10 123.6(8) . . ?
N9 C19 N10 115.6(6) . . ?
N9 C20 C22 111.3(7) . . ?
N9 C20 C21 108.6(7) . . ?
C22 C20 C21 110.8(7) . . ?
N10 C23 C25 110.1(6) . . ?
N10 C23 C24 109.5(7) . . ?
C25 C23 C24 112.0(6) . . ?
N8 C26 C27 107.0(5) . . ?
N1 C27 C26 109.4(5) . . ?
O2 C28 O1 124.5(9) . . ?
O2 C28 C29 123.3(8) . . ?
O1 C28 C29 112.2(10) . . ?
O4 C30 O3 120.7(9) . . ?
O4 C30 C31 118.2(7) . . ?
O3 C30 C31 120.7(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 2.029(4) . ?
Co1 O1 2.032(4) . ?
Co1 N8 2.068(4) . ?
Co1 N5 2.069(4) . ?
Co1 N1 2.256(5) . ?
N1 C9 1.458(8) . ?
N1 C27 1.480(8) . ?
N1 C18 1.486(7) . ?
N2 C1 1.309(8) . ?
N2 C8 1.470(8) . ?
N3 C1 1.327(10) . ?
N3 C2 1.492(9) . ?
N4 C1 1.384(9) . ?
N4 C5 1.439(12) . ?
N5 C10 1.315(8) . ?
N5 C17 1.473(8) . ?
N6 C10 1.373(8) . ?
N6 C11 1.469(10) . ?
N7 C10 1.369(7) . ?
N7 C14 1.457(8) . ?
N8 C19 1.327(8) . ?
N8 C26 1.459(9) . ?
N9 C19 1.351(10) . ?
N9 C20 1.445(9) . ?
N10 C19 1.365(8) . ?
N10 C23 1.477(9) . ?
O1 C28 1.302(8) . ?
O2 C28 1.209(13) . ?
O3 C30 1.223(7) . ?
O4 C30 1.126(10) . ?
C2 C3 1.479(13) . ?
C2 C4 1.502(12) . ?
C5 C7 1.497(15) . ?
C5 C6 1.591(16) . ?
C8 C9 1.519(10) . ?
C11 C13 1.494(10) . ?
C11 C12 1.542(12) . ?
C14 C16 1.483(18) . ?
C14 C15 1.491(16) . ?
C17 C18 1.509(9) . ?
C20 C22 1.522(10) . ?
C20 C21 1.536(12) . ?
C23 C25 1.510(11) . ?
C23 C24 1.516(10) . ?
C26 C27 1.509(8) . ?
C28 C29 1.520(15) . ?
C30 C31 1.460(12) . ?
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
N3 H3 O2 0.79(4) 2.07(4) 2.852(10) 168(9) .
N4 H4 O4 0.79(4) 2.18(6) 2.904(10) 152(10) 1_545
N6 H6 O1 0.79(4) 2.04(4) 2.824(7) 174(7) .
N7 H7 O3 0.79(4) 2.64(6) 3.345(9) 148(8) 4_575
N9 H9 O3 0.79(4) 2.24(6) 2.926(7) 145(8) .
N10 H10 O3 0.79(4) 2.27(5) 3.027(10) 161(9) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Co1 N1 C9 10.7(3) . . . . ?
N8 Co1 N1 C9 -120.5(4) . . . . ?
N5 Co1 N1 C9 125.1(4) . . . . ?
N2 Co1 N1 C27 131.2(4) . . . . ?
N8 Co1 N1 C27 0.0(4) . . . . ?
N5 Co1 N1 C27 -114.4(4) . . . . ?
N2 Co1 N1 C18 -109.2(4) . . . . ?
N8 Co1 N1 C18 119.6(4) . . . . ?
N5 Co1 N1 C18 5.3(4) . . . . ?
O1 Co1 N2 C1 11.7(5) . . . . ?
N8 Co1 N2 C1 -100.1(5) . . . . ?
N5 Co1 N2 C1 116.8(5) . . . . ?
N1 Co1 N2 C1 -168.3(5) . . . . ?
O1 Co1 N2 C8 -161.2(4) . . . . ?
N8 Co1 N2 C8 87.0(4) . . . . ?
N5 Co1 N2 C8 -56.0(4) . . . . ?
N1 Co1 N2 C8 18.8(4) . . . . ?
N2 Co1 N5 C10 -87.0(5) . . . . ?
O1 Co1 N5 C10 21.1(5) . . . . ?
N8 Co1 N5 C10 123.9(5) . . . . ?
N1 Co1 N5 C10 -162.4(5) . . . . ?
N2 Co1 N5 C17 100.0(4) . . . . ?
O1 Co1 N5 C17 -151.9(4) . . . . ?
N8 Co1 N5 C17 -49.1(5) . . . . ?
N1 Co1 N5 C17 24.6(4) . . . . ?
N2 Co1 N8 C19 127.3(5) . . . . ?
O1 Co1 N8 C19 13.4(5) . . . . ?
N5 Co1 N8 C19 -89.5(5) . . . . ?
N1 Co1 N8 C19 -163.7(5) . . . . ?
N2 Co1 N8 C26 -39.2(4) . . . . ?
O1 Co1 N8 C26 -153.2(3) . . . . ?
N5 Co1 N8 C26 104.0(4) . . . . ?
N1 Co1 N8 C26 29.7(3) . . . . ?
N2 Co1 O1 C28 -86.0(4) . . . . ?
N8 Co1 O1 C28 45.7(5) . . . . ?
N5 Co1 O1 C28 159.0(4) . . . . ?
C8 N2 C1 N3 -151.8(6) . . . . ?
Co1 N2 C1 N3 35.6(8) . . . . ?
C8 N2 C1 N4 22.2(8) . . . . ?
Co1 N2 C1 N4 -150.4(5) . . . . ?
C2 N3 C1 N2 -161.1(6) . . . . ?
C2 N3 C1 N4 24.5(10) . . . . ?
C5 N4 C1 N2 54.6(11) . . . . ?
C5 N4 C1 N3 -131.2(9) . . . . ?
C1 N3 C2 C3 -138.0(11) . . . . ?
C1 N3 C2 C4 95.5(12) . . . . ?
C1 N4 C5 C7 102.9(10) . . . . ?
C1 N4 C5 C6 -131.1(11) . . . . ?
C1 N2 C8 C9 141.3(5) . . . . ?
Co1 N2 C8 C9 -44.7(6) . . . . ?
C27 N1 C9 C8 -154.4(5) . . . . ?
C18 N1 C9 C8 79.0(6) . . . . ?
Co1 N1 C9 C8 -37.1(5) . . . . ?
N2 C8 C9 N1 54.9(6) . . . . ?
C17 N5 C10 N7 -18.5(10) . . . . ?
Co1 N5 C10 N7 168.9(5) . . . . ?
C17 N5 C10 N6 161.8(6) . . . . ?
Co1 N5 C10 N6 -10.7(8) . . . . ?
C14 N7 C10 N5 136.2(9) . . . . ?
C14 N7 C10 N6 -44.2(11) . . . . ?
C11 N6 C10 N5 133.6(7) . . . . ?
C11 N6 C10 N7 -46.1(8) . . . . ?
C10 N6 C11 C13 171.7(6) . . . . ?
C10 N6 C11 C12 -66.4(8) . . . . ?
C10 N7 C14 C16 -82.3(10) . . . . ?
C10 N7 C14 C15 154.9(10) . . . . ?
C10 N5 C17 C18 135.5(6) . . . . ?
Co1 N5 C17 C18 -50.6(6) . . . . ?
C9 N1 C18 C17 -149.1(6) . . . . ?
C27 N1 C18 C17 83.7(7) . . . . ?
Co1 N1 C18 C17 -33.5(6) . . . . ?
N5 C17 C18 N1 56.0(7) . . . . ?
C26 N8 C19 N9 -157.6(6) . . . . ?
Co1 N8 C19 N9 36.9(8) . . . . ?
C26 N8 C19 N10 19.6(8) . . . . ?
Co1 N8 C19 N10 -145.8(5) . . . . ?
C20 N9 C19 N8 36.1(9) . . . . ?
C20 N9 C19 N10 -141.4(6) . . . . ?
C23 N10 C19 N8 50.3(11) . . . . ?
C23 N10 C19 N9 -132.3(8) . . . . ?
C19 N9 C20 C22 64.9(8) . . . . ?
C19 N9 C20 C21 -173.0(7) . . . . ?
C19 N10 C23 C25 -143.4(9) . . . . ?
C19 N10 C23 C24 93.0(9) . . . . ?
C19 N8 C26 C27 136.8(5) . . . . ?
Co1 N8 C26 C27 -54.9(6) . . . . ?
C9 N1 C27 C26 87.5(7) . . . . ?
C18 N1 C27 C26 -145.4(6) . . . . ?
Co1 N1 C27 C26 -28.7(7) . . . . ?
N8 C26 C27 N1 55.2(8) . . . . ?
Co1 O1 C28 O2 21.6(9) . . . . ?
Co1 O1 C28 C29 -160.5(5) . . . . ?
