#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:18:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179836 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/32/7013209.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_7013209
loop_
_publ_author_name
'Singh, Shubha'
'Mishra, Vibha'
'Mukherjee, Jhumpa'
'Seethalekshmi, N.'
'Mukherjee, Rabindranath'
_publ_section_title
;
 Synthesis and properties of [MII(L6)2][ClO4]2 (M = Fe, Co and Ni):
 structures of Co and Ni complexes and spin-state transition by Fe
 complex (L6 = 2-[3-(2?-pyridyl)pyrazol-1-ylmethyl]pyridine)Electronic
 supplementary information (ESI) available: Fig. S1?S6 discussed in the
 text. See http://www.rsc.org/suppdata/dt/b3/b305574d/
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3392
_journal_paper_doi               10.1039/b305574d
_journal_year                    2003
_chemical_formula_moiety         'C28 H24 N8 Co 2+, 2(Cl O4) 2-'
_chemical_formula_sum            'C28 H24 Cl2 Co N8 O8'
_chemical_formula_weight         730.38
_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                94.01(5)
_cell_angle_beta                 93.00(5)
_cell_angle_gamma                111.22(5)
_cell_formula_units_Z            4
_cell_length_a                   11.875(5)
_cell_length_b                   14.540(5)
_cell_length_c                   19.271(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.62
_cell_measurement_theta_min      9.64
_cell_volume                     3083(2)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, et. al. 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CAD4 mach'
_diffrn_measurement_method       'non-profiled omega/2theta 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  0.1551
_diffrn_reflns_av_sigmaI/netI    0.3865
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8501
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        2.11
_diffrn_standards_interval_count 90
_diffrn_standards_interval_time  'one hour'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         8023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.3321
_refine_ls_R_factor_gt           0.0745
_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)+(0.0708P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                2699
_reflns_number_total             8023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305574d.txt
_cod_data_source_block           co
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3083.3(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013209
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.46993(13) 0.67403(9) 0.19181(7) 0.0493(5) Uani 1 1 d . . .
Co2 Co 0.95928(14) 0.27132(10) 0.30621(8) 0.0639(6) Uani 1 1 d . . .
Cl2 Cl 0.4397(4) 0.2323(3) 0.4153(2) 0.0780(10) Uani 1 1 d . . .
Cl1 Cl 0.2399(4) 0.4847(3) -0.0885(2) 0.0844(11) Uani 1 1 d . . .
Cl3 Cl 0.0693(4) 0.2174(3) 0.6001(2) 0.0951(12) Uani 1 1 d . . .
Cl4 Cl 0.2274(4) 0.9597(3) 0.0656(2) 0.0946(12) Uani 1 1 d . . .
N6A N 0.4362(9) 0.7077(6) 0.0957(4) 0.050(2) Uani 1 1 d . . .
N2A N 0.5171(7) 0.6342(7) 0.2828(4) 0.056(2) Uani 1 1 d . . .
N7A N 0.3334(9) 0.7048(7) 0.0608(5) 0.054(3) Uani 1 1 d . . .
N8A N 0.2717(8) 0.6387(5) 0.2028(6) 0.056(2) Uani 1 1 d . . .
C14B C 0.7856(14) 0.1938(11) 0.4155(7) 0.078(4) Uani 1 1 d . . .
H14B H 0.7596 0.2414 0.3979 0.094 Uiso 1 1 calc R . .
N5A N 0.6479(8) 0.7464(5) 0.1586(5) 0.048(2) Uani 1 1 d . . .
N1A N 0.4394(8) 0.5188(6) 0.1710(6) 0.057(3) Uani 1 1 d . . .
C15B C 1.1904(11) 0.3957(9) 0.4065(6) 0.073(4) Uani 1 1 d . . .
H15B H 1.2184 0.3457 0.3928 0.088 Uiso 1 1 calc R . .
N6B N 0.8836(11) 0.3741(8) 0.3094(6) 0.086(3) Uani 1 1 d . . .
C19A C 0.6522(11) 0.7891(7) 0.0977(6) 0.043(3) Uani 1 1 d . . .
N2B N 1.0498(8) 0.1792(7) 0.2899(6) 0.067(3) Uani 1 1 d . . .
N8B N 0.7903(8) 0.1817(7) 0.2441(4) 0.058(3) Uani 1 1 d . . .
C24A C 0.1943(11) 0.6471(7) 0.1524(6) 0.050(3) Uani 1 1 d . . .
C19B C 1.0470(10) 0.4648(8) 0.3959(6) 0.047(3) Uani 1 1 d . . .
C2A C 0.3816(12) 0.3619(11) 0.1041(9) 0.100(5) Uani 1 1 d . . .
H2A H 0.3615 0.3252 0.0607 0.120 Uiso 1 1 calc R . .
N5B N 1.0850(8) 0.3895(6) 0.3783(4) 0.057(2) Uani 1 1 d . . .
C18B C 1.1143(11) 0.5427(8) 0.4437(6) 0.066(3) Uani 1 1 d . . .
H18B H 1.0854 0.5924 0.4569 0.079 Uiso 1 1 calc R . .
N3B N 1.0592(9) 0.1086(8) 0.3246(6) 0.077(3) Uani 1 1 d . . .
N3A N 0.5576(8) 0.6822(7) 0.3471(5) 0.062(3) Uani 1 1 d . . .
N4A N 0.4835(8) 0.8149(6) 0.2563(5) 0.057(3) Uani 1 1 d . . .
N4B N 0.8838(9) 0.1864(7) 0.3924(5) 0.067(3) Uani 1 1 d . . .
C20A C 0.5296(12) 0.7714(7) 0.0661(6) 0.051(3) Uani 1 1 d . . .
N1B N 1.0337(8) 0.3011(8) 0.2037(5) 0.069(3) Uani 1 1 d . . .
C16A C 0.8643(12) 0.8145(9) 0.1650(8) 0.080(4) Uani 1 1 d . . .
H16A H 0.9377 0.8239 0.1895 0.096 Uiso 1 1 calc R . .
C5B C 1.0647(10) 0.2276(9) 0.1728(8) 0.064(3) Uani 1 1 d . . .
C5A C 0.4515(10) 0.4748(9) 0.2289(7) 0.060(3) Uani 1 1 d . . .
C10B C 0.9167(11) 0.1133(9) 0.4162(6) 0.058(3) Uani 1 1 d . . .
C7A C 0.5211(11) 0.5285(10) 0.3614(7) 0.076(4) Uani 1 1 d . . .
H7A H 0.5131 0.4701 0.3812 0.091 Uiso 1 1 calc R . .
C18A C 0.7544(13) 0.8415(8) 0.0690(7) 0.072(4) Uani 1 1 d . . .
H18A H 0.7514 0.8672 0.0263 0.087 Uiso 1 1 calc R . .
C6A C 0.4935(10) 0.5364(9) 0.2921(7) 0.061(3) Uani 1 1 d . . .
C6B C 1.0781(11) 0.1614(10) 0.2246(8) 0.082(4) Uani 1 1 d . . .
C23A C 0.2182(10) 0.6350(9) 0.0786(7) 0.078(4) Uani 1 1 d . . .
H23A H 0.2163 0.5682 0.0679 0.094 Uiso 1 1 calc R . .
H23B H 0.1535 0.6423 0.0493 0.094 Uiso 1 1 calc R . .
C15A C 0.7563(12) 0.7582(7) 0.1910(6) 0.063(3) Uani 1 1 d . . .
H15A H 0.7589 0.7279 0.2316 0.075 Uiso 1 1 calc R . .
C8A C 0.5626(11) 0.6221(11) 0.3961(7) 0.086(4) Uani 1 1 d . . .
H8A H 0.5884 0.6399 0.4432 0.103 Uiso 1 1 calc R . .
C16B C 1.2623(11) 0.4703(12) 0.4545(7) 0.087(4) Uani 1 1 d . . .
H16B H 1.3347 0.4692 0.4746 0.105 Uiso 1 1 calc R . .
C24B C 0.7094(10) 0.2134(8) 0.2137(6) 0.052(3) Uani 1 1 d . . .
C12B C 0.7496(12) 0.0621(11) 0.4870(7) 0.097(5) Uani 1 1 d . . .
H12B H 0.7040 0.0214 0.5185 0.116 Uiso 1 1 calc R . .
C9A C 0.6065(11) 0.7902(9) 0.3530(6) 0.086(4) Uani 1 1 d . . .
H9A1 H 0.6808 0.8124 0.3296 0.104 Uiso 1 1 calc R . .
H9A2 H 0.6271 0.8145 0.4019 0.104 Uiso 1 1 calc R . .
C13A C 0.3865(13) 0.9338(10) 0.2644(8) 0.095(5) Uani 1 1 d . . .
H13A H 0.3403 0.9654 0.2432 0.114 Uiso 1 1 calc R . .
C21B C 0.8562(15) 0.5037(9) 0.3576(9) 0.102(5) Uani 1 1 d . . .
H2IB H 0.8636 0.5596 0.3869 0.122 Uiso 1 1 calc R . .
C13B C 0.7203(13) 0.1399(11) 0.4617(9) 0.099(5) Uani 1 1 d . . .
H13B H 0.6547 0.1533 0.4777 0.119 Uiso 1 1 calc R . .
C14A C 0.4163(12) 0.8630(9) 0.2298(6) 0.081(4) Uani 1 1 d . . .
H14A H 0.3874 0.8459 0.1830 0.097 Uiso 1 1 calc R . .
C22B C 0.7656(13) 0.4581(11) 0.3045(7) 0.081(4) Uani 1 1 d . . .
H22B H 0.7029 0.4774 0.2886 0.098 Uiso 1 1 calc R . .
O16 O 0.1375(10) 0.9922(9) 0.0494(6) 0.166(5) Uani 1 1 d . . .
O3 O 0.1455(13) 0.5113(13) -0.0753(7) 0.273(10) Uani 1 1 d . . .
C10A C 0.5217(11) 0.8356(8) 0.3226(7) 0.062(3) Uani 1 1 d . . .
C26A C 0.0621(13) 0.6649(9) 0.2358(9) 0.090(4) Uani 1 1 d . . .
H26A H -0.0092 0.6732 0.2467 0.108 Uiso 1 1 calc R . .
C25B C 0.6166(11) 0.1563(10) 0.1683(6) 0.074(4) Uani 1 1 d . . .
H25B H 0.5621 0.1817 0.1488 0.089 Uiso 1 1 calc R . .
C8B C 1.0918(12) 0.0446(10) 0.2881(8) 0.084(4) Uani 1 1 d . . .
H8B H 1.1063 -0.0094 0.3040 0.101 Uiso 1 1 calc R . .
C28B C 0.7748(10) 0.0891(10) 0.2294(6) 0.073(4) Uani 1 1 d . . .
H28B H 0.8272 0.0644 0.2522 0.088 Uiso 1 1 calc R . .
C20B C 0.9315(12) 0.4537(9) 0.3598(7) 0.067(4) Uani 1 1 d . . .
C21A C 0.4844(13) 0.8115(9) 0.0129(5) 0.070(4) Uani 1 1 d . . .
H21A H 0.5292 0.8586 -0.0153 0.084 Uiso 1 1 calc R . .
C1A C 0.4081(9) 0.4657(9) 0.1111(7) 0.074(4) Uani 1 1 d . . .
H1A H 0.4027 0.4969 0.0713 0.089 Uiso 1 1 calc R . .
N7B N 0.7893(11) 0.3847(8) 0.2835(6) 0.087(4) Uani 1 1 d . . .
C4A C 0.4222(10) 0.3741(10) 0.2274(8) 0.083(4) Uani 1 1 d . . .
H4A H 0.4256 0.3435 0.2678 0.099 Uiso 1 1 calc R . .
C3B C 1.0600(11) 0.2846(12) 0.0637(7) 0.089(4) Uani 1 1 d . . .
H3B H 1.0681 0.2785 0.0161 0.107 Uiso 1 1 calc R . .
C11B C 0.8485(14) 0.0507(8) 0.4622(6) 0.075(4) Uani 1 1 d . . .
H11B H 0.8715 -0.0003 0.4763 0.090 Uiso 1 1 calc R . .
C28A C 0.2431(11) 0.6445(8) 0.2685(7) 0.070(4) Uani 1 1 d . . .
H28A H 0.2967 0.6394 0.3036 0.084 Uiso 1 1 calc R . .
C1B C 1.0183(12) 0.3665(10) 0.1596(9) 0.095(5) Uani 1 1 d . . .
H1B H 0.9976 0.4185 0.1782 0.114 Uiso 1 1 calc R . .
C17A C 0.8635(13) 0.8555(9) 0.1050(8) 0.081(4) Uani 1 1 d . . .
H17A H 0.9360 0.8932 0.0879 0.097 Uiso 1 1 calc R . .
C22A C 0.3609(14) 0.7680(9) 0.0104(7) 0.078(4) Uani 1 1 d . . .
H22A H 0.3057 0.7797 -0.0205 0.094 Uiso 1 1 calc R . .
C4B C 1.0778(11) 0.2157(10) 0.1056(8) 0.087(4) Uani 1 1 d . . .
H4B H 1.0981 0.1636 0.0869 0.104 Uiso 1 1 calc R . .
C9B C 1.0379(11) 0.1095(8) 0.3966(7) 0.082(4) Uani 1 1 d . . .
H9B1 H 1.1019 0.1662 0.4215 0.098 Uiso 1 1 calc R . .
H9B2 H 1.0453 0.0505 0.4137 0.098 Uiso 1 1 calc R . .
C27A C 0.1410(13) 0.6572(9) 0.2874(7) 0.081(4) Uani 1 1 d . . .
H27A H 0.1251 0.6606 0.3341 0.097 Uiso 1 1 calc R . .
C2B C 1.0314(12) 0.3592(9) 0.0914(10) 0.089(5) Uani 1 1 d . . .
H2B1 H 1.0207 0.4055 0.0635 0.107 Uiso 1 1 calc R . .
C25A C 0.0894(12) 0.6601(8) 0.1676(8) 0.081(4) Uani 1 1 d . . .
H25A H 0.0370 0.6657 0.1320 0.097 Uiso 1 1 calc R . .
C17B C 1.2247(14) 0.5462(10) 0.4718(7) 0.094(4) Uani 1 1 d . . .
H17B H 1.2732 0.6000 0.5024 0.112 Uiso 1 1 calc R . .
C27B C 0.6852(14) 0.0262(9) 0.1823(8) 0.104(5) Uani 1 1 d . . .
H27B H 0.6797 -0.0387 0.1714 0.124 Uiso 1 1 calc R . .
C26B C 0.6042(13) 0.0610(10) 0.1516(7) 0.107(5) Uani 1 1 d . . .
H26B H 0.5416 0.0199 0.1198 0.128 Uiso 1 1 calc R . .
C3A C 0.3871(12) 0.3203(11) 0.1621(10) 0.094(5) Uani 1 1 d . . .
H3A H 0.3666 0.2520 0.1593 0.113 Uiso 1 1 calc R . .
C7B C 1.1002(10) 0.0735(9) 0.2215(8) 0.087(4) Uani 1 1 d . . .
H7B H 1.1172 0.0410 0.1824 0.104 Uiso 1 1 calc R . .
O15 O 0.3114(14) 1.0361(15) 0.1052(8) 0.287(10) Uani 1 1 d . . .
C11A C 0.4962(12) 0.9061(9) 0.3639(7) 0.089(4) Uani 1 1 d . . .
H11A H 0.5229 0.9201 0.4110 0.107 Uiso 1 1 calc R . .
C12A C 0.4293(15) 0.9553(10) 0.3327(9) 0.121(6) Uani 1 1 d . . .
H12A H 0.4133 1.0044 0.3593 0.146 Uiso 1 1 calc R . .
C23B C 0.7214(14) 0.3199(12) 0.2223(10) 0.173(8) Uani 1 1 d . . .
H23C H 0.7578 0.3502 0.1816 0.207 Uiso 1 1 calc R . .
H23D H 0.6401 0.3208 0.2207 0.207 Uiso 1 1 calc R . .
O4 O 0.3399(12) 0.5575(10) -0.0589(7) 0.213(7) Uani 1 1 d . . .
O2 O 0.2263(19) 0.4067(11) -0.0539(6) 0.275(10) Uani 1 1 d . . .
O1 O 0.2441(11) 0.4597(7) -0.1577(5) 0.152(5) Uani 1 1 d . . .
O14 O 0.1903(11) 0.8869(9) 0.1062(8) 0.226(8) Uani 1 1 d . . .
O13 O 0.2897(16) 0.9527(10) 0.0093(9) 0.266(10) Uani 1 1 d . . .
O7 O 0.4479(13) 0.1763(9) 0.4645(7) 0.212(7) Uani 1 1 d . . .
O8 O 0.4144(16) 0.3083(9) 0.4358(6) 0.235(8) Uani 1 1 d . . .
O5 O 0.5378(14) 0.2562(13) 0.3826(9) 0.279(11) Uani 1 1 d . . .
O6 O 0.3589(16) 0.1879(13) 0.3661(10) 0.294(10) Uani 1 1 d . . .
O11 O 0.1489(9) 0.2778(7) 0.6555(4) 0.134(4) Uani 1 1 d . . .
O9 O 0.1188(12) 0.1670(10) 0.5603(6) 0.214(7) Uani 1 1 d . . .
O12 O 0.0201(10) 0.2697(6) 0.5594(5) 0.150(5) Uani 1 1 d . . .
O10 O -0.0301(18) 0.1493(14) 0.6261(8) 0.300(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'
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'
Cl Cl 0.1484 0.1585 '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
N2A Co1 N6A 173.4(4) . . ?
N2A Co1 N5A 98.7(4) . . ?
N6A Co1 N5A 76.8(4) . . ?
N2A Co1 N1A 75.4(4) . . ?
N6A Co1 N1A 100.7(4) . . ?
N5A Co1 N1A 103.2(3) . . ?
N2A Co1 N8A 99.7(4) . . ?
N6A Co1 N8A 85.6(4) . . ?
N5A Co1 N8A 159.1(3) . . ?
N1A Co1 N8A 91.1(3) . . ?
N2A Co1 N4A 84.3(4) . . ?
N6A Co1 N4A 100.5(3) . . ?
N5A Co1 N4A 90.7(3) . . ?
N1A Co1 N4A 156.8(4) . . ?
N8A Co1 N4A 81.3(3) . . ?
N2B Co2 N5B 102.8(4) . . ?
N2B Co2 N4B 86.9(4) . . ?
N2B Co2 N8B 97.9(3) . . ?
N2B Co2 N1B 74.4(4) . . ?
N4B Co2 N1B 158.0(4) . . ?
N4B Co2 N8B 86.8(3) . . ?
N5B Co2 N1B 104.2(3) . . ?
N5B Co2 N4B 90.9(3) . . ?
N5B Co2 N8B 159.1(4) . . ?
N6B Co2 N1B 96.4(4) . . ?
N6B Co2 N2B 170.5(5) . . ?
N6B Co2 N4B 102.5(4) . . ?
N6B Co2 N5B 77.1(4) . . ?
N6B Co2 N8B 83.1(4) . . ?
N8B Co2 N1B 84.5(3) . . ?
O6 Cl2 O8 103.9(11) . . ?
O6 Cl2 O5 101.5(12) . . ?
O8 Cl2 O5 112.4(10) . . ?
O6 Cl2 O7 114.3(11) . . ?
O8 Cl2 O7 115.3(8) . . ?
O5 Cl2 O7 108.8(8) . . ?
O2 Cl1 O4 106.6(10) . . ?
O2 Cl1 O3 105.8(12) . . ?
O4 Cl1 O3 107.2(8) . . ?
O2 Cl1 O1 109.0(7) . . ?
O4 Cl1 O1 114.4(8) . . ?
O3 Cl1 O1 113.3(8) . . ?
O9 Cl3 O12 109.7(8) . . ?
O9 Cl3 O10 107.4(10) . . ?
O12 Cl3 O10 103.8(10) . . ?
O9 Cl3 O11 113.4(7) . . ?
O12 Cl3 O11 112.4(6) . . ?
O10 Cl3 O11 109.6(9) . . ?
O14 Cl4 O16 110.5(7) . . ?
O14 Cl4 O15 105.9(10) . . ?
O16 Cl4 O15 104.8(11) . . ?
O14 Cl4 O13 121.0(9) . . ?
O16 Cl4 O13 111.7(9) . . ?
O15 Cl4 O13 100.9(10) . . ?
C20A N6A N7A 107.3(9) . . ?
C20A N6A Co1 117.3(8) . . ?
N7A N6A Co1 132.0(8) . . ?
N3A N2A C6A 104.3(9) . . ?
N3A N2A Co1 134.1(7) . . ?
C6A N2A Co1 120.9(8) . . ?
N6A N7A C22A 109.7(10) . . ?
N6A N7A C23A 118.7(10) . . ?
C22A N7A C23A 131.4(11) . . ?
C28A N8A C24A 117.4(10) . . ?
C28A N8A Co1 114.5(8) . . ?
C24A N8A Co1 123.8(8) . . ?
N4B C14B C13B 125.7(14) . . ?
C15A N5A C19A 115.5(10) . . ?
C15A N5A Co1 128.8(8) . . ?
C19A N5A Co1 115.6(8) . . ?
C1A N1A C5A 119.1(10) . . ?
C1A N1A Co1 127.4(9) . . ?
C5A N1A Co1 113.4(8) . . ?
N5B C15B C16B 124.7(12) . . ?
N7B N6B C20B 103.3(10) . . ?
N7B N6B Co2 138.3(10) . . ?
C20B N6B Co2 117.6(9) . . ?
C18A C19A N5A 125.3(11) . . ?
C18A C19A C20A 123.4(12) . . ?
N5A C19A C20A 111.4(10) . . ?
N3B N2B C6B 106.1(11) . . ?
N3B N2B Co2 131.8(10) . . ?
C6B N2B Co2 119.0(9) . . ?
C28B N8B C24B 116.8(9) . . ?
C28B N8B Co2 115.3(8) . . ?
C24B N8B Co2 127.4(7) . . ?
N8A C24A C25A 121.5(11) . . ?
N8A C24A C23A 119.4(11) . . ?
C25A C24A C23A 119.0(12) . . ?
N5B C19B C18B 121.4(10) . . ?
N5B C19B C20B 113.6(10) . . ?
C18B C19B C20B 125.0(11) . . ?
C3A C2A C1A 116.7(14) . . ?
C15B N5B C19B 117.5(10) . . ?
C15B N5B Co2 127.9(8) . . ?
C19B N5B Co2 114.7(7) . . ?
C17B C18B C19B 119.1(12) . . ?
N2B N3B C8B 114.2(12) . . ?
N2B N3B C9B 118.9(11) . . ?
C8B N3B C9B 126.9(12) . . ?
C8A N3A N2A 113.6(10) . . ?
C8A N3A C9A 128.0(12) . . ?
N2A N3A C9A 117.6(10) . . ?
C10A N4A C14A 117.8(10) . . ?
C10A N4A Co1 124.3(8) . . ?
C14A N4A Co1 115.0(8) . . ?
C14B N4B C10B 116.2(12) . . ?
C14B N4B Co2 117.5(10) . . ?
C10B N4B Co2 125.3(9) . . ?
N6A C20A C21A 109.0(11) . . ?
N6A C20A C19A 116.8(10) . . ?
C21A C20A C19A 134.1(13) . . ?
C5B N1B C1B 115.0(11) . . ?
C5B N1B Co2 114.7(9) . . ?
C1B N1B Co2 127.1(10) . . ?
C17A C16A C15A 120.6(13) . . ?
C4B C5B N1B 124.7(12) . . ?
C4B C5B C6B 124.8(13) . . ?
N1B C5B C6B 110.4(13) . . ?
N1A C5A C4A 121.9(12) . . ?
N1A C5A C6A 117.3(11) . . ?
C4A C5A C6A 120.8(13) . . ?
N4B C10B C11B 121.0(11) . . ?
N4B C10B C9B 117.6(12) . . ?
C11B C10B C9B 121.1(12) . . ?
C8A C7A C6A 108.0(11) . . ?
C19A C18A C17A 117.6(13) . . ?
N2A C6A C7A 109.0(11) . . ?
N2A C6A C5A 111.9(11) . . ?
C7A C6A C5A 139.0(13) . . ?
N2B C6B C7B 108.0(12) . . ?
N2B C6B C5B 116.7(12) . . ?
C7B C6B C5B 134.8(14) . . ?
N7A C23A C24A 114.3(10) . . ?
N5A C15A C16A 121.5(11) . . ?
N3A C8A C7A 105.0(11) . . ?
C17B C16B C15B 117.9(12) . . ?
N8B C24B C25B 123.9(10) . . ?
N8B C24B C23B 122.2(11) . . ?
C25B C24B C23B 113.7(11) . . ?
C11B C12B C13B 115.3(13) . . ?
N3A C9A C10A 114.3(10) . . ?
C14A C13A C12A 114.8(13) . . ?
C20B C21B C22B 108.5(12) . . ?
C14B C13B C12B 120.1(15) . . ?
N4A C14A C13A 126.2(11) . . ?
N7B C22B C21B 102.3(13) . . ?
N4A C10A C11A 121.5(12) . . ?
N4A C10A C9A 119.5(11) . . ?
C11A C10A C9A 118.7(12) . . ?
C27A C26A C25A 119.2(13) . . ?
C24B C25B C26B 118.6(11) . . ?
N3B C8B C7B 105.9(12) . . ?
N8B C28B C27B 123.3(11) . . ?
C21B C20B N6B 106.2(12) . . ?
C21B C20B C19B 137.8(14) . . ?
N6B C20B C19B 115.8(11) . . ?
C22A C21A C20A 106.3(11) . . ?
N1A C1A C2A 122.7(13) . . ?
C22B N7B N6B 119.5(14) . . ?
C22B N7B C23B 120.6(14) . . ?
N6B N7B C23B 119.2(12) . . ?
C5A C4A C3A 116.5(13) . . ?
C2B C3B C4B 120.6(13) . . ?
C12B C11B C10B 121.5(13) . . ?
N8A C28A C27A 124.3(11) . . ?
C2B C1B N1B 123.2(14) . . ?
C16A C17A C18A 119.5(14) . . ?
N7A C22A C21A 107.7(11) . . ?
C5B C4B C3B 117.2(13) . . ?
N3B C9B C10B 117.5(10) . . ?
C28A C27A C26A 118.0(12) . . ?
C1B C2B C3B 119.2(15) . . ?
C24A C25A C26A 119.6(12) . . ?
C16B C17B C18B 119.4(13) . . ?
C26B C27B C28B 118.4(12) . . ?
C25B C26B C27B 118.8(12) . . ?
C2A C3A C4A 122.9(15) . . ?
C8B C7B C6B 105.8(12) . . ?
C10A C11A C12A 117.8(12) . . ?
C13A C12A C11A 121.8(13) . . ?
N7B C23B C24B 120.7(13) . . ?
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 N2A 2.000(8) . ?
Co1 N6A 2.006(8) . ?
Co1 N5A 2.147(9) . ?
Co1 N1A 2.157(8) . ?
Co1 N8A 2.245(9) . ?
Co1 N4A 2.270(9) . ?
Co2 N6B 2.002(9) . ?
Co2 N2B 2.017(9) . ?
Co2 N5B 2.169(8) . ?
Co2 N4B 2.175(10) . ?
Co2 N8B 2.190(8) . ?
Co2 N1B 2.212(10) . ?
Cl2 O6 1.269(14) . ?
Cl2 O8 1.288(10) . ?
Cl2 O5 1.301(12) . ?
Cl2 O7 1.314(10) . ?
Cl1 O2 1.320(12) . ?
Cl1 O4 1.338(11) . ?
Cl1 O3 1.342(11) . ?
Cl1 O1 1.366(8) . ?
Cl3 O9 1.323(9) . ?
Cl3 O12 1.375(8) . ?
Cl3 O10 1.383(16) . ?
Cl3 O11 1.402(8) . ?
Cl4 O14 1.320(9) . ?
Cl4 O16 1.345(10) . ?
Cl4 O15 1.345(16) . ?
Cl4 O13 1.363(12) . ?
N6A C20A 1.346(12) . ?
N6A N7A 1.347(10) . ?
N2A N3A 1.351(10) . ?
N2A C6A 1.374(11) . ?
N7A C22A 1.356(12) . ?
N7A C23A 1.453(12) . ?
N8A C28A 1.331(12) . ?
N8A C24A 1.346(11) . ?
C14B N4B 1.308(13) . ?
C14B C13B 1.319(15) . ?
N5A C15A 1.348(11) . ?
N5A C19A 1.360(11) . ?
N1A C1A 1.299(12) . ?
N1A C5A 1.351(12) . ?
C15B N5B 1.308(12) . ?
C15B C16B 1.367(15) . ?
N6B N7B 1.266(11) . ?
N6B C20B 1.384(13) . ?
C19A C18A 1.350(13) . ?
C19A C20A 1.473(14) . ?
N2B N3B 1.297(10) . ?
N2B C6B 1.350(13) . ?
N8B C28B 1.299(12) . ?
N8B C24B 1.333(11) . ?
C24A C25A 1.368(14) . ?
C24A C23A 1.476(13) . ?
C19B N5B 1.355(11) . ?
C19B C18B 1.377(13) . ?
C19B C20B 1.455(14) . ?
C2A C3A 1.316(16) . ?
C2A C1A 1.421(15) . ?
C18B C17B 1.374(15) . ?
N3B C8B 1.307(13) . ?
N3B C9B 1.425(13) . ?
N3A C8A 1.344(12) . ?
N3A C9A 1.457(12) . ?
N4A C10A 1.309(12) . ?
N4A C14A 1.341(12) . ?
N4B C10B 1.356(12) . ?
C20A C21A 1.389(13) . ?
N1B C5B 1.361(13) . ?
N1B C1B 1.373(13) . ?
C16A C17A 1.337(14) . ?
C16A C15A 1.389(14) . ?
C5B C4B 1.319(14) . ?
C5B C6B 1.475(15) . ?
C5A C4A 1.375(14) . ?
C5A C6A 1.412(14) . ?
C10B C11B 1.387(14) . ?
C10B C9B 1.526(14) . ?
C7A C8A 1.377(14) . ?
C7A C6A 1.381(13) . ?
C18A C17A 1.377(14) . ?
C6B C7B 1.394(14) . ?
C16B C17B 1.361(15) . ?
C24B C25B 1.342(13) . ?
C24B C23B 1.500(16) . ?
C12B C11B 1.351(15) . ?
C12B C13B 1.407(16) . ?
C9A C10A 1.506(14) . ?
C13A C14A 1.350(14) . ?
C13A C12A 1.358(16) . ?
C21B C20B 1.343(14) . ?
C21B C22B 1.385(16) . ?
C22B N7B 1.246(13) . ?
C10A C11A 1.382(14) . ?
C26A C27A 1.369(14) . ?
C26A C25A 1.373(15) . ?
C25B C26B 1.353(15) . ?
C8B C7B 1.376(14) . ?
C28B C27B 1.368(15) . ?
C21A C22A 1.368(14) . ?
N7B C23B 1.457(15) . ?
C4A C3A 1.394(16) . ?
C3B C2B 1.334(15) . ?
C3B C4B 1.396(15) . ?
C28A C27A 1.355(14) . ?
C1B C2B 1.333(16) . ?
C27B C26B 1.366(15) . ?
C11A C12A 1.387(16) . ?
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
N2A Co1 N6A C20A -61(4) . . . . ?
N5A Co1 N6A C20A -13.0(7) . . . . ?
N1A Co1 N6A C20A -114.2(7) . . . . ?
N8A Co1 N6A C20A 155.6(7) . . . . ?
N4A Co1 N6A C20A 75.3(7) . . . . ?
N2A Co1 N6A N7A 143(3) . . . . ?
N5A Co1 N6A N7A -169.3(9) . . . . ?
N1A Co1 N6A N7A 89.5(8) . . . . ?
N8A Co1 N6A N7A -0.8(8) . . . . ?
N4A Co1 N6A N7A -81.1(9) . . . . ?
N6A Co1 N2A N3A 127(3) . . . . ?
N5A Co1 N2A N3A 79.8(9) . . . . ?
N1A Co1 N2A N3A -178.7(10) . . . . ?
N8A Co1 N2A N3A -90.2(9) . . . . ?
N4A Co1 N2A N3A -10.1(9) . . . . ?
N6A Co1 N2A C6A -64(4) . . . . ?
N5A Co1 N2A C6A -110.8(8) . . . . ?
N1A Co1 N2A C6A -9.3(8) . . . . ?
N8A Co1 N2A C6A 79.3(8) . . . . ?
N4A Co1 N2A C6A 159.4(8) . . . . ?
C20A N6A N7A C22A -1.5(11) . . . . ?
Co1 N6A N7A C22A 156.6(8) . . . . ?
C20A N6A N7A C23A 174.9(9) . . . . ?
Co1 N6A N7A C23A -27.0(12) . . . . ?
N2A Co1 N8A C28A 27.9(8) . . . . ?
N6A Co1 N8A C28A -156.1(8) . . . . ?
N5A Co1 N8A C28A -123.2(10) . . . . ?
N1A Co1 N8A C28A 103.3(8) . . . . ?
N4A Co1 N8A C28A -54.7(7) . . . . ?
N2A Co1 N8A C24A -176.0(8) . . . . ?
N6A Co1 N8A C24A 0.0(8) . . . . ?
N5A Co1 N8A C24A 32.8(14) . . . . ?
N1A Co1 N8A C24A -100.6(8) . . . . ?
N4A Co1 N8A C24A 101.3(8) . . . . ?
N2A Co1 N5A C15A 0.9(8) . . . . ?
N6A Co1 N5A C15A -174.2(8) . . . . ?
N1A Co1 N5A C15A -76.1(8) . . . . ?
N8A Co1 N5A C15A 152.1(9) . . . . ?
N4A Co1 N5A C15A 85.2(8) . . . . ?
N2A Co1 N5A C19A -176.7(6) . . . . ?
N6A Co1 N5A C19A 8.2(6) . . . . ?
N1A Co1 N5A C19A 106.3(6) . . . . ?
N8A Co1 N5A C19A -25.5(12) . . . . ?
N4A Co1 N5A C19A -92.4(6) . . . . ?
N2A Co1 N1A C1A -174.4(10) . . . . ?
N6A Co1 N1A C1A 0.1(10) . . . . ?
N5A Co1 N1A C1A -78.7(10) . . . . ?
N8A Co1 N1A C1A 85.9(10) . . . . ?
N4A Co1 N1A C1A 155.9(9) . . . . ?
N2A Co1 N1A C5A 8.1(7) . . . . ?
N6A Co1 N1A C5A -177.4(7) . . . . ?
N5A Co1 N1A C5A 103.8(7) . . . . ?
N8A Co1 N1A C5A -91.7(7) . . . . ?
N4A Co1 N1A C5A -21.7(13) . . . . ?
N2B Co2 N6B N7B 92(3) . . . . ?
N5B Co2 N6B N7B -178.2(14) . . . . ?
N4B Co2 N6B N7B -90.2(13) . . . . ?
N8B Co2 N6B N7B -5.0(13) . . . . ?
N1B Co2 N6B N7B 78.6(13) . . . . ?
N2B Co2 N6B C20B -100(3) . . . . ?
N5B Co2 N6B C20B -10.3(9) . . . . ?
N4B Co2 N6B C20B 77.7(9) . . . . ?
N8B Co2 N6B C20B 162.9(9) . . . . ?
N1B Co2 N6B C20B -113.4(9) . . . . ?
C15A N5A C19A C18A -0.7(13) . . . . ?
Co1 N5A C19A C18A 177.2(8) . . . . ?
C15A N5A C19A C20A 179.5(8) . . . . ?
Co1 N5A C19A C20A -2.6(9) . . . . ?
N6B Co2 N2B N3B 173(2) . . . . ?
N5B Co2 N2B N3B 84.7(10) . . . . ?
N4B Co2 N2B N3B -5.5(10) . . . . ?
N8B Co2 N2B N3B -91.9(10) . . . . ?
N1B Co2 N2B N3B -173.9(10) . . . . ?
N6B Co2 N2B C6B -31(3) . . . . ?
N5B Co2 N2B C6B -118.6(9) . . . . ?
N4B Co2 N2B C6B 151.2(9) . . . . ?
N8B Co2 N2B C6B 64.8(9) . . . . ?
N1B Co2 N2B C6B -17.2(9) . . . . ?
N6B Co2 N8B C28B -172.2(9) . . . . ?
N2B Co2 N8B C28B 17.3(9) . . . . ?
N5B Co2 N8B C28B -153.3(9) . . . . ?
N4B Co2 N8B C28B -69.1(8) . . . . ?
N1B Co2 N8B C28B 90.7(8) . . . . ?
N6B Co2 N8B C24B 15.8(9) . . . . ?
N2B Co2 N8B C24B -154.7(9) . . . . ?
N5B Co2 N8B C24B 34.7(14) . . . . ?
N4B Co2 N8B C24B 118.8(9) . . . . ?
N1B Co2 N8B C24B -81.4(9) . . . . ?
C28A N8A C24A C25A -0.6(14) . . . . ?
Co1 N8A C24A C25A -156.1(8) . . . . ?
C28A N8A C24A C23A -176.3(10) . . . . ?
Co1 N8A C24A C23A 28.3(12) . . . . ?
C16B C15B N5B C19B 2.9(17) . . . . ?
C16B C15B N5B Co2 -176.4(9) . . . . ?
C18B C19B N5B C15B -2.6(15) . . . . ?
C20B C19B N5B C15B 177.5(10) . . . . ?
C18B C19B N5B Co2 176.8(8) . . . . ?
C20B C19B N5B Co2 -3.1(11) . . . . ?
N6B Co2 N5B C15B -173.5(10) . . . . ?
N2B Co2 N5B C15B -3.1(10) . . . . ?
N4B Co2 N5B C15B 83.9(10) . . . . ?
N8B Co2 N5B C15B 167.3(9) . . . . ?
N1B Co2 N5B C15B -80.0(10) . . . . ?
N6B Co2 N5B C19B 7.2(7) . . . . ?
N2B Co2 N5B C19B 177.5(7) . . . . ?
N4B Co2 N5B C19B -95.5(7) . . . . ?
N8B Co2 N5B C19B -12.1(13) . . . . ?
N1B Co2 N5B C19B 100.7(7) . . . . ?
N5B C19B C18B C17B 2.9(16) . . . . ?
C20B C19B C18B C17B -177.3(11) . . . . ?
C6B N2B N3B C8B 0.1(14) . . . . ?
Co2 N2B N3B C8B 159.0(9) . . . . ?
C6B N2B N3B C9B 178.2(10) . . . . ?
Co2 N2B N3B C9B -22.9(15) . . . . ?
C6A N2A N3A C8A 0.7(12) . . . . ?
Co1 N2A N3A C8A 171.4(8) . . . . ?
C6A N2A N3A C9A 171.8(9) . . . . ?
Co1 N2A N3A C9A -17.6(14) . . . . ?
N2A Co1 N4A C10A 5.4(9) . . . . ?
N6A Co1 N4A C10A -170.0(9) . . . . ?
N5A Co1 N4A C10A -93.3(9) . . . . ?
N1A Co1 N4A C10A 34.2(14) . . . . ?
N8A Co1 N4A C10A 106.1(9) . . . . ?
N2A Co1 N4A C14A -154.8(8) . . . . ?
N6A Co1 N4A C14A 29.8(9) . . . . ?
N5A Co1 N4A C14A 106.5(8) . . . . ?
N1A Co1 N4A C14A -126.0(10) . . . . ?
N8A Co1 N4A C14A -54.1(8) . . . . ?
C13B C14B N4B C10B 3.2(19) . . . . ?
C13B C14B N4B Co2 172.0(12) . . . . ?
N6B Co2 N4B C14B 19.0(10) . . . . ?
N2B Co2 N4B C14B -161.3(9) . . . . ?
N5B Co2 N4B C14B 96.0(9) . . . . ?
N8B Co2 N4B C14B -63.2(9) . . . . ?
N1B Co2 N4B C14B -130.0(11) . . . . ?
N6B Co2 N4B C10B -173.3(8) . . . . ?
N2B Co2 N4B C10B 6.4(8) . . . . ?
N5B Co2 N4B C10B -96.4(8) . . . . ?
N8B Co2 N4B C10B 104.5(8) . . . . ?
N1B Co2 N4B C10B 37.6(15) . . . . ?
N7A N6A C20A C21A 1.9(11) . . . . ?
Co1 N6A C20A C21A -159.9(7) . . . . ?
N7A N6A C20A C19A 177.9(7) . . . . ?
Co1 N6A C20A C19A 16.1(11) . . . . ?
C18A C19A C20A N6A 171.9(9) . . . . ?
N5A C19A C20A N6A -8.3(12) . . . . ?
C18A C19A C20A C21A -13.3(17) . . . . ?
N5A C19A C20A C21A 166.5(11) . . . . ?
N6B Co2 N1B C5B -162.5(9) . . . . ?
N2B Co2 N1B C5B 19.7(8) . . . . ?
N5B Co2 N1B C5B 119.2(8) . . . . ?
N4B Co2 N1B C5B -12.8(15) . . . . ?
N8B Co2 N1B C5B -80.1(8) . . . . ?
N6B Co2 N1B C1B -4.0(10) . . . . ?
N2B Co2 N1B C1B 178.2(10) . . . . ?
N5B Co2 N1B C1B -82.3(10) . . . . ?
N4B Co2 N1B C1B 145.6(11) . . . . ?
N8B Co2 N1B C1B 78.4(10) . . . . ?
C1B N1B C5B C4B -1.2(17) . . . . ?
Co2 N1B C5B C4B 160.0(10) . . . . ?
C1B N1B C5B C6B -179.6(10) . . . . ?
Co2 N1B C5B C6B -18.4(12) . . . . ?
C1A N1A C5A C4A -5.3(16) . . . . ?
Co1 N1A C5A C4A 172.5(9) . . . . ?
C1A N1A C5A C6A 175.9(10) . . . . ?
Co1 N1A C5A C6A -6.3(12) . . . . ?
C14B N4B C10B C11B 0.2(15) . . . . ?
Co2 N4B C10B C11B -167.6(8) . . . . ?
C14B N4B C10B C9B -173.5(10) . . . . ?
Co2 N4B C10B C9B 18.7(13) . . . . ?
N5A C19A C18A C17A -2.0(16) . . . . ?
C20A C19A C18A C17A 177.8(10) . . . . ?
N3A N2A C6A C7A -0.4(12) . . . . ?
Co1 N2A C6A C7A -172.6(7) . . . . ?
N3A N2A C6A C5A -179.1(9) . . . . ?
Co1 N2A C6A C5A 8.7(12) . . . . ?
C8A C7A C6A N2A 0.0(14) . . . . ?
C8A C7A C6A C5A 178.1(14) . . . . ?
N1A C5A C6A N2A -0.8(14) . . . . ?
C4A C5A C6A N2A -179.7(10) . . . . ?
N1A C5A C6A C7A -179.0(13) . . . . ?
C4A C5A C6A C7A 2(2) . . . . ?
N3B N2B C6B C7B 2.4(13) . . . . ?
Co2 N2B C6B C7B -159.7(8) . . . . ?
N3B N2B C6B C5B 175.3(10) . . . . ?
Co2 N2B C6B C5B 13.2(15) . . . . ?
C4B C5B C6B N2B -173.7(12) . . . . ?
N1B C5B C6B N2B 4.7(15) . . . . ?
C4B C5B C6B C7B -3(2) . . . . ?
N1B C5B C6B C7B 175.1(14) . . . . ?
N6A N7A C23A C24A 58.0(13) . . . . ?
C22A N7A C23A C24A -126.5(12) . . . . ?
N8A C24A C23A N7A -59.2(13) . . . . ?
C25A C24A C23A N7A 125.1(11) . . . . ?
C19A N5A C15A C16A 3.1(13) . . . . ?
Co1 N5A C15A C16A -174.5(7) . . . . ?
C17A C16A C15A N5A -2.9(17) . . . . ?
N2A N3A C8A C7A -0.7(14) . . . . ?
C9A N3A C8A C7A -170.7(11) . . . . ?
C6A C7A C8A N3A 0.4(14) . . . . ?
N5B C15B C16B C17B -3(2) . . . . ?
C28B N8B C24B C25B -1.7(17) . . . . ?
Co2 N8B C24B C25B 170.2(9) . . . . ?
C28B N8B C24B C23B -175.8(13) . . . . ?
Co2 N8B C24B C23B -3.9(17) . . . . ?
C8A N3A C9A C10A -135.5(12) . . . . ?
N2A N3A C9A C10A 54.8(14) . . . . ?
N4B C14B C13B C12B -4(2) . . . . ?
C11B C12B C13B C14B 2(2) . . . . ?
C10A N4A C14A C13A 2.2(19) . . . . ?
Co1 N4A C14A C13A 163.7(11) . . . . ?
C12A C13A C14A N4A -1(2) . . . . ?
C20B C21B C22B N7B 3.8(16) . . . . ?
C14A N4A C10A C11A -1.4(16) . . . . ?
Co1 N4A C10A C11A -161.1(8) . . . . ?
C14A N4A C10A C9A -174.6(11) . . . . ?
Co1 N4A C10A C9A 25.7(14) . . . . ?
N3A C9A C10A N4A -59.8(14) . . . . ?
N3A C9A C10A C11A 126.8(11) . . . . ?
N8B C24B C25B C26B -0.6(19) . . . . ?
C23B C24B C25B C26B 173.9(13) . . . . ?
N2B N3B C8B C7B -2.6(15) . . . . ?
C9B N3B C8B C7B 179.5(11) . . . . ?
C24B N8B C28B C27B 3.8(18) . . . . ?
Co2 N8B C28B C27B -169.2(10) . . . . ?
C22B C21B C20B N6B -2.5(15) . . . . ?
C22B C21B C20B C19B 172.5(14) . . . . ?
N7B N6B C20B C21B 0.1(13) . . . . ?
Co2 N6B C20B C21B -171.6(8) . . . . ?
N7B N6B C20B C19B -176.1(9) . . . . ?
Co2 N6B C20B C19B 12.1(14) . . . . ?
N5B C19B C20B C21B -180.0(14) . . . . ?
C18B C19B C20B C21B 0(2) . . . . ?
N5B C19B C20B N6B -5.4(14) . . . . ?
C18B C19B C20B N6B 174.8(10) . . . . ?
N6A C20A C21A C22A -1.5(12) . . . . ?
C19A C20A C21A C22A -176.6(11) . . . . ?
C5A N1A C1A C2A 2.2(17) . . . . ?
Co1 N1A C1A C2A -175.2(9) . . . . ?
C3A C2A C1A N1A 2(2) . . . . ?
C21B C22B N7B N6B -4.2(17) . . . . ?
C21B C22B N7B C23B -174.2(13) . . . . ?
C20B N6B N7B C22B 2.7(15) . . . . ?
Co2 N6B N7B C22B 171.7(10) . . . . ?
C20B N6B N7B C23B 172.9(12) . . . . ?
Co2 N6B N7B C23B -18(2) . . . . ?
N1A C5A C4A C3A 4.2(17) . . . . ?
C6A C5A C4A C3A -177.0(11) . . . . ?
C13B C12B C11B C10B 1.2(19) . . . . ?
N4B C10B C11B C12B -2.3(17) . . . . ?
C9B C10B C11B C12B 171.1(11) . . . . ?
C24A N8A C28A C27A 0.7(16) . . . . ?
Co1 N8A C28A C27A 158.4(10) . . . . ?
C5B N1B C1B C2B 0.5(18) . . . . ?
Co2 N1B C1B C2B -158.0(11) . . . . ?
C15A C16A C17A C18A 0.0(18) . . . . ?
C19A C18A C17A C16A 2.3(17) . . . . ?
N6A N7A C22A C21A 0.5(13) . . . . ?
C23A N7A C22A C21A -175.3(10) . . . . ?
C20A C21A C22A N7A 0.6(13) . . . . ?
N1B C5B C4B C3B 0.9(19) . . . . ?
C6B C5B C4B C3B 179.0(11) . . . . ?
C2B C3B C4B C5B 0.3(19) . . . . ?
N2B N3B C9B C10B 55.4(15) . . . . ?
C8B N3B C9B C10B -126.8(13) . . . . ?
N4B C10B C9B N3B -52.8(14) . . . . ?
C11B C10B C9B N3B 133.5(11) . . . . ?
N8A C28A C27A C26A -0.2(19) . . . . ?
C25A C26A C27A C28A -0.4(19) . . . . ?
N1B C1B C2B C3B 1(2) . . . . ?
C4B C3B C2B C1B -1(2) . . . . ?
N8A C24A C25A C26A 0.1(17) . . . . ?
C23A C24A C25A C26A 175.7(11) . . . . ?
C27A C26A C25A C24A 0.5(19) . . . . ?
C15B C16B C17B C18B 3(2) . . . . ?
C19B C18B C17B C16B -3.3(18) . . . . ?
N8B C28B C27B C26B -3(2) . . . . ?
C24B C25B C26B C27B 1(2) . . . . ?
C28B C27B C26B C25B 1(2) . . . . ?
C1A C2A C3A C4A -3(2) . . . . ?
C5A C4A C3A C2A 0(2) . . . . ?
N3B C8B C7B C6B 3.9(15) . . . . ?
N2B C6B C7B C8B -3.9(15) . . . . ?
C5B C6B C7B C8B -174.9(14) . . . . ?
N4A C10A C11A C12A -0.6(18) . . . . ?
C9A C10A C11A C12A 172.7(12) . . . . ?
C14A C13A C12A C11A -1(2) . . . . ?
C10A C11A C12A C13A 2(2) . . . . ?
C22B N7B C23B C24B -153.8(13) . . . . ?
N6B N7B C23B C24B 36(2) . . . . ?
N8B C24B C23B N7B -25(2) . . . . ?
C25B C24B C23B N7B 160.3(13) . . . . ?
