#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:59:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178763 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/17/4101738.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_4101738
loop_
_publ_author_name
'Li, Dongfeng'
'Clérac, Rodolphe'
'Roubeau, Olivier'
'Harté, Etienne'
'Mathonière, Corine'
'Bris, Rémy Le'
'Holmes, Stephen M.'
_publ_section_title
;
 Magnetic and optical bistability driven by thermally and photoinduced
 intramolecular electron transfer in a molecular cobalt-iron prussian blue
 analogue.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              252
_journal_page_last               258
_journal_paper_doi               10.1021/ja0757632
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C143 H195 B4 Cl4 Co4 Fe4 N81 O37'
_chemical_formula_weight         4284.96
_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                 102.2742(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.2803(2)
_cell_length_b                   23.9110(2)
_cell_length_c                   35.5400(4)
_cell_measurement_reflns_used    37626
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     20992.0(3)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1994)'
_computing_publication_material
; 
SHELX97-2 (Sheldrick, 1997) and local procedures 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      260(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'ω scans at fixed χ = 55°'
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            72446
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.7890
_exptl_absorpt_correction_T_min  0.7266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8864
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2849
_refine_ls_number_reflns         36967
_refine_ls_number_restraints     2076
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1966P)²+12.1543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2912
_refine_ls_wR_factor_ref         0.3288
_reflns_number_gt                18199
_reflns_number_total             36967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0757632si20070801_012205.cif
_cod_data_source_block
k06007_[pzTpFe(CN)3-CoTpmCH2OH]4.[ClO4]4.13DMF.4H2O
_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 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4101738
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
Fe1 Fe 0.27644(4) 0.46668(4) 0.35091(3) 0.0470(3) Uani 1 1 d . . .
Fe2 Fe 0.36498(4) 0.54513(4) 0.17282(3) 0.0483(3) Uani 1 1 d . . .
Fe4 Fe 0.07479(4) 0.57465(4) 0.18186(3) 0.0478(3) Uani 1 1 d . . .
Fe3 Fe 0.28184(4) 0.76253(4) 0.29470(3) 0.0470(3) Uani 1 1 d . . .
Co1 Co 0.21854(4) 0.41946(4) 0.20718(3) 0.0469(3) Uani 1 1 d . . .
Co2 Co 0.41797(3) 0.59940(4) 0.31600(3) 0.0464(3) Uani 1 1 d . . .
Co3 Co 0.22458(4) 0.70312(4) 0.15354(2) 0.0458(3) Uani 1 1 d . . .
Co4 Co 0.13900(3) 0.62606(4) 0.32409(2) 0.0427(2) Uani 1 1 d . . .
C11 C 0.3151(3) 0.5355(4) 0.4237(2) 0.068(2) Uani 1 1 d . . .
H11I H 0.3140 0.5704 0.4121 0.081 Uiso 1 1 calc R . .
C21 C 0.3320(5) 0.5255(5) 0.4630(3) 0.102(3) Uani 1 1 d . . .
H21A H 0.3437 0.5518 0.4822 0.123 Uiso 1 1 calc R . .
C31 C 0.3279(4) 0.4691(4) 0.4673(2) 0.084(3) Uani 1 1 d . . .
H31A H 0.3370 0.4500 0.4906 0.101 Uiso 1 1 calc R . .
N11 N 0.3004(2) 0.4868(3) 0.40507(17) 0.0553(15) Uani 1 1 d . . .
N21 N 0.3084(3) 0.4451(3) 0.43247(17) 0.0598(16) Uani 1 1 d . . .
C41 C 0.3606(3) 0.3813(4) 0.3398(2) 0.069(2) Uani 1 1 d . . .
H41A H 0.3684 0.3981 0.3180 0.083 Uiso 1 1 calc R . .
C51 C 0.3828(4) 0.3317(5) 0.3547(3) 0.094(3) Uani 1 1 d . . .
H51A H 0.4057 0.3079 0.3448 0.112 Uiso 1 1 calc R . .
C61 C 0.3631(4) 0.3254(4) 0.3878(3) 0.087(3) Uani 1 1 d . . .
H61A H 0.3714 0.2961 0.4053 0.104 Uiso 1 1 calc R . .
N31 N 0.3271(2) 0.4030(3) 0.35974(17) 0.0545(15) Uani 1 1 d . . .
N41 N 0.3303(2) 0.3683(3) 0.39057(16) 0.0583(16) Uani 1 1 d . . .
C71 C 0.1703(3) 0.4073(3) 0.3499(2) 0.066(2) Uani 1 1 d . . .
H71A H 0.1503 0.4265 0.3288 0.079 Uiso 1 1 calc R . .
C81 C 0.1505(4) 0.3650(4) 0.3697(3) 0.087(3) Uani 1 1 d . . .
H81A H 0.1159 0.3497 0.3639 0.105 Uiso 1 1 calc R . .
C91 C 0.1914(4) 0.3502(4) 0.3992(3) 0.082(3) Uani 1 1 d . . .
H91A H 0.1898 0.3229 0.4176 0.099 Uiso 1 1 calc R . .
N51 N 0.2224(2) 0.4164(2) 0.36574(17) 0.0523(14) Uani 1 1 d . . .
N61 N 0.2360(2) 0.3825(3) 0.39736(18) 0.0588(16) Uani 1 1 d . . .
B1 B 0.2957(4) 0.3856(4) 0.4196(3) 0.064(2) Uani 1 1 d . . .
N71 N 0.3038(3) 0.3469(3) 0.4552(2) 0.082(2) Uani 1 1 d . . .
N81 N 0.3537(4) 0.3253(4) 0.4715(3) 0.126(4) Uani 1 1 d . . .
C101 C 0.2737(6) 0.3488(6) 0.4813(4) 0.143(5) Uani 1 1 d . . .
H10A H 0.2394 0.3644 0.4786 0.172 Uiso 1 1 calc R . .
C111 C 0.3051(9) 0.3220(7) 0.5144(4) 0.174(7) Uani 1 1 d . . .
H11A H 0.2961 0.3174 0.5382 0.208 Uiso 1 1 calc R . .
C121 C 0.3517(6) 0.3043(6) 0.5038(4) 0.125(4) Uani 1 1 d . . .
H12A H 0.3776 0.2806 0.5181 0.150 Uiso 1 1 calc R . .
C131 C 0.2531(3) 0.4485(3) 0.2967(2) 0.0491(17) Uani 1 1 d . . .
N91 N 0.2395(2) 0.4387(2) 0.26499(18) 0.0529(15) Uani 1 1 d . . .
C141 C 0.3284(3) 0.5157(3) 0.33657(19) 0.0471(17) Uani 1 1 d . . .
N101 N 0.3600(2) 0.5454(3) 0.32854(16) 0.0530(15) Uani 1 1 d . . .
C151 C 0.2252(3) 0.5263(3) 0.34126(19) 0.0479(17) Uani 1 1 d . . .
N111 N 0.1936(2) 0.5617(3) 0.33541(16) 0.0519(15) Uani 1 1 d . . .
C12 C 0.4289(3) 0.4429(4) 0.2068(2) 0.068(2) Uani 1 1 d . . .
H12H H 0.4130 0.4389 0.2279 0.082 Uiso 1 1 calc R . .
C22 C 0.4694(4) 0.4077(4) 0.1973(3) 0.089(3) Uani 1 1 d . . .
H22A H 0.4854 0.3766 0.2108 0.107 Uiso 1 1 calc R . .
C32 C 0.4795(4) 0.4287(4) 0.1647(3) 0.084(3) Uani 1 1 d . . .
H32A H 0.5044 0.4141 0.1515 0.100 Uiso 1 1 calc R . .
N12 N 0.4178(2) 0.4831(3) 0.17966(17) 0.0561(15) Uani 1 1 d . . .
N22 N 0.4490(2) 0.4736(3) 0.15395(17) 0.0561(16) Uani 1 1 d . A .
C42 C 0.2943(3) 0.5168(3) 0.0947(2) 0.063(2) Uani 1 1 d . . .
H42A H 0.2613 0.5240 0.1014 0.075 Uiso 1 1 calc R . .
C52 C 0.3007(4) 0.4991(4) 0.0600(2) 0.083(3) Uani 1 1 d . . .
H52A H 0.2733 0.4916 0.0386 0.100 Uiso 1 1 calc R . .
C62 C 0.3553(4) 0.4944(4) 0.0623(3) 0.082(3) Uani 1 1 d . . .
H62A H 0.3717 0.4834 0.0424 0.099 Uiso 1 1 calc R . .
N32 N 0.3436(2) 0.5223(2) 0.11826(16) 0.0533(15) Uani 1 1 d . . .
N42 N 0.3811(2) 0.5082(3) 0.09797(16) 0.0564(15) Uani 1 1 d . A .
C72 C 0.4364(4) 0.6447(4) 0.1658(3) 0.086(3) Uani 1 1 d . . .
H72A H 0.4218 0.6677 0.1821 0.103 Uiso 1 1 calc R . .
C82 C 0.4768(5) 0.6611(5) 0.1468(4) 0.125(4) Uani 1 1 d U . .
H82A H 0.4946 0.6953 0.1476 0.149 Uiso 1 1 calc R . .
C92 C 0.4838(5) 0.6121(5) 0.1257(4) 0.122(4) Uani 1 1 d U . .
H92A H 0.5075 0.6086 0.1091 0.146 Uiso 1 1 calc R . .
N52 N 0.4214(2) 0.5917(3) 0.15771(18) 0.0566(15) Uani 1 1 d . . .
N62 N 0.4509(3) 0.5719(3) 0.1336(2) 0.0684(18) Uani 1 1 d . A .
B2 B 0.4408(4) 0.5112(4) 0.1184(3) 0.065(3) Uani 1 1 d . . .
N72 N 0.4745(6) 0.4957(6) 0.0925(4) 0.097(3) Uani 0.50 1 d PGU A 1
N82 N 0.4706(5) 0.4442(5) 0.0722(4) 0.110(3) Uani 0.50 1 d PGU A 1
C102 C 0.5138(6) 0.4418(6) 0.0524(4) 0.106(3) Uani 0.50 1 d PGU A 1
H10B H 0.5208 0.4126 0.0369 0.127 Uiso 0.50 1 calc PR A 1
C112 C 0.5444(5) 0.4917(7) 0.0605(5) 0.108(3) Uani 0.50 1 d PGU A 1
H11B H 0.5750 0.5010 0.0512 0.129 Uiso 0.50 1 calc PR A 1
C122 C 0.5201(6) 0.5251(5) 0.0853(5) 0.106(3) Uani 0.50 1 d PGU A 1
H12B H 0.5320 0.5600 0.0951 0.127 Uiso 0.50 1 calc PR A 1
N7A N 0.4796(6) 0.4985(6) 0.0933(4) 0.098(3) Uani 0.50 1 d PGU A 2
N8A N 0.5260(6) 0.4637(6) 0.1027(4) 0.115(3) Uani 0.50 1 d PGU A 2
C10A C 0.5487(5) 0.4590(6) 0.0696(5) 0.112(3) Uani 0.50 1 d PGU A 2
H10C H 0.5794 0.4386 0.0678 0.134 Uiso 0.50 1 calc PR A 2
C11A C 0.5162(7) 0.4908(7) 0.0396(4) 0.109(3) Uani 0.50 1 d PGU A 2
H11C H 0.5219 0.4949 0.0147 0.131 Uiso 0.50 1 calc PR A 2
C12A C 0.4735(6) 0.5152(6) 0.0542(4) 0.112(3) Uani 0.50 1 d PGU A 2
H12C H 0.4463 0.5382 0.0407 0.135 Uiso 0.50 1 calc PR A 2
C132 C 0.3122(3) 0.6041(3) 0.16615(19) 0.0495(17) Uani 1 1 d U . .
N92 N 0.2794(2) 0.6383(3) 0.16109(17) 0.0546(15) Uani 1 1 d U . .
C142 C 0.3858(3) 0.5675(3) 0.2258(2) 0.0512(17) Uani 1 1 d U . .
N102 N 0.3986(2) 0.5794(2) 0.25837(18) 0.0530(15) Uani 1 1 d U . .
C152 C 0.3105(3) 0.4983(3) 0.18681(19) 0.0495(17) Uani 1 1 d U . .
N112 N 0.2776(3) 0.4702(3) 0.19481(17) 0.0566(15) Uani 1 1 d U . .
C13 C 0.1759(3) 0.8245(4) 0.2657(2) 0.063(2) Uani 1 1 d U . .
H13A H 0.1572 0.7939 0.2533 0.076 Uiso 1 1 calc R . .
C23 C 0.1540(4) 0.8764(4) 0.2671(3) 0.082(3) Uani 1 1 d U . .
H23A H 0.1188 0.8876 0.2565 0.098 Uiso 1 1 calc R . .
C33 C 0.1956(4) 0.9088(4) 0.2878(3) 0.078(2) Uani 1 1 d U . .
H33A H 0.1937 0.9467 0.2934 0.094 Uiso 1 1 calc R . .
N13 N 0.3353(2) 0.8153(2) 0.28225(17) 0.0523(15) Uani 1 1 d U . .
N23 N 0.3369(2) 0.8678(3) 0.29590(18) 0.0613(16) Uani 1 1 d U B .
C43 C 0.3723(3) 0.8121(4) 0.2599(2) 0.062(2) Uani 1 1 d U . .
H43A H 0.3792 0.7804 0.2466 0.074 Uiso 1 1 calc R . .
C53 C 0.3980(4) 0.8623(4) 0.2598(3) 0.084(3) Uani 1 1 d U . .
H53A H 0.4249 0.8713 0.2466 0.101 Uiso 1 1 calc R . .
C63 C 0.3755(3) 0.8971(4) 0.2834(3) 0.081(3) Uani 1 1 d U . .
H63A H 0.3853 0.9340 0.2896 0.098 Uiso 1 1 calc R . .
N33 N 0.3014(2) 0.7898(3) 0.34820(17) 0.0559(15) Uani 1 1 d U . .
N43 N 0.3066(2) 0.8462(3) 0.35625(19) 0.0638(17) Uani 1 1 d U B .
C73 C 0.3077(3) 0.7635(4) 0.3821(2) 0.065(2) Uani 1 1 d U . .
H73A H 0.3066 0.7250 0.3854 0.078 Uiso 1 1 calc R . .
C83 C 0.3159(4) 0.8023(4) 0.4112(3) 0.084(3) Uani 1 1 d U . .
H83A H 0.3207 0.7952 0.4375 0.101 Uiso 1 1 calc R . .
C93 C 0.3157(4) 0.8533(4) 0.3939(3) 0.081(3) Uani 1 1 d U . .
H93A H 0.3211 0.8875 0.4066 0.098 Uiso 1 1 calc R . .
N53 N 0.2276(2) 0.8232(3) 0.28456(17) 0.0547(15) Uani 1 1 d U . .
N63 N 0.2390(2) 0.8762(3) 0.29823(19) 0.0633(17) Uani 1 1 d U B .
B3 B 0.2980(4) 0.8855(4) 0.3222(3) 0.068(3) Uani 1 1 d U . .
N73 N 0.3111(7) 0.9444(5) 0.3351(5) 0.095(3) Uani 0.50 1 d PGU B 1
N83 N 0.2859(6) 0.9916(7) 0.3145(4) 0.102(3) Uani 0.50 1 d PGU B 1
C103 C 0.3192(7) 1.0389(5) 0.3262(5) 0.106(3) Uani 0.50 1 d PGU B 1
H10D H 0.3123 1.0753 0.3172 0.128 Uiso 0.50 1 calc PR B 1
C113 C 0.3650(6) 1.0210(6) 0.3541(5) 0.109(3) Uani 0.50 1 d PGU B 1
H11D H 0.3934 1.0436 0.3665 0.131 Uiso 0.50 1 calc PR B 1
C123 C 0.3600(6) 0.9626(6) 0.3596(4) 0.105(3) Uani 0.50 1 d PGU B 1
H12D H 0.3844 0.9402 0.3763 0.126 Uiso 0.50 1 calc PR B 1
N7B N 0.3017(7) 0.9456(5) 0.3294(5) 0.096(3) Uani 0.50 1 d PGU B 2
N8B N 0.2853(6) 0.9831(7) 0.2981(4) 0.099(3) Uani 0.50 1 d PGU B 2
C10B C 0.3028(7) 1.0376(5) 0.3110(4) 0.107(3) Uani 0.50 1 d PGU B 2
H10E H 0.2974 1.0701 0.2963 0.128 Uiso 0.50 1 calc PR B 2
C11B C 0.3300(7) 1.0338(6) 0.3502(4) 0.108(3) Uani 0.50 1 d PGU B 2
H11E H 0.3455 1.0633 0.3657 0.129 Uiso 0.50 1 calc PR B 2
C12B C 0.3293(6) 0.9769(7) 0.3616(4) 0.107(3) Uani 0.50 1 d PGU B 2
H12E H 0.3443 0.9627 0.3859 0.128 Uiso 0.50 1 calc PR B 2
C133 C 0.3332(3) 0.7028(3) 0.30366(18) 0.0454(16) Uani 1 1 d . . .
N93 N 0.3640(2) 0.6668(3) 0.30836(16) 0.0540(15) Uani 1 1 d . . .
C143 C 0.2611(3) 0.7390(3) 0.2424(2) 0.0491(17) Uani 1 1 d . . .
N103 N 0.2475(2) 0.7263(2) 0.21083(18) 0.0549(15) Uani 1 1 d . . .
C153 C 0.2288(3) 0.7109(3) 0.30670(18) 0.0472(17) Uani 1 1 d . . .
N113 N 0.1969(2) 0.6799(3) 0.31278(16) 0.0501(14) Uani 1 1 d . . .
C14 C 0.0256(3) 0.4777(3) 0.2173(2) 0.064(2) Uani 1 1 d . . .
H14A H 0.0563 0.4688 0.2359 0.076 Uiso 1 1 calc R . .
C24 C -0.0217(4) 0.4484(4) 0.2111(3) 0.081(3) Uani 1 1 d . . .
H24A H -0.0291 0.4164 0.2241 0.097 Uiso 1 1 calc R . .
C34 C -0.0559(3) 0.4756(4) 0.1821(2) 0.075(2) Uani 1 1 d . . .
H34A H -0.0913 0.4655 0.1710 0.090 Uiso 1 1 calc R . .
N14 N 0.0222(2) 0.5202(2) 0.19356(15) 0.0469(14) Uani 1 1 d . . .
N24 N -0.0286(2) 0.5203(3) 0.17226(16) 0.0550(15) Uani 1 1 d . C .
C44 C 0.0712(3) 0.5541(3) 0.0970(2) 0.065(2) Uani 1 1 d . . .
H44A H 0.1086 0.5537 0.0996 0.078 Uiso 1 1 calc R . .
C54 C 0.0348(4) 0.5509(4) 0.0627(2) 0.080(3) Uani 1 1 d . . .
H54A H 0.0421 0.5475 0.0383 0.096 Uiso 1 1 calc R . .
C64 C -0.0155(4) 0.5536(4) 0.0722(2) 0.083(3) Uani 1 1 d . . .
H64A H -0.0486 0.5533 0.0548 0.100 Uiso 1 1 calc R . .
N34 N 0.0461(2) 0.5581(2) 0.12638(16) 0.0547(15) Uani 1 1 d . . .
N44 N -0.0086(2) 0.5569(3) 0.11148(16) 0.0581(16) Uani 1 1 d . C .
C74 C 0.0203(3) 0.6878(4) 0.1858(2) 0.067(2) Uani 1 1 d . . .
H74A H 0.0511 0.7064 0.1988 0.081 Uiso 1 1 calc R . .
C84 C -0.0286(5) 0.7116(5) 0.1735(3) 0.101(3) Uani 1 1 d . . .
H84A H -0.0377 0.7487 0.1768 0.121 Uiso 1 1 calc R . .
C94 C -0.0632(4) 0.6697(5) 0.1548(3) 0.092(3) Uani 1 1 d . . .
H94A H -0.0993 0.6738 0.1427 0.110 Uiso 1 1 calc R . .
N54 N 0.0183(2) 0.6326(2) 0.17636(16) 0.0549(15) Uani 1 1 d . . .
N64 N -0.0331(3) 0.6216(3) 0.15789(17) 0.0623(17) Uani 1 1 d . C .
B4 B -0.0458(4) 0.5646(4) 0.1404(3) 0.065(3) Uani 1 1 d . . .
N74 N -0.1031(5) 0.5673(6) 0.1224(5) 0.073(3) Uani 0.50 1 d PGU C 1
N84 N -0.1389(6) 0.5861(5) 0.1455(4) 0.083(3) Uani 0.50 1 d PGU C 1
C104 C -0.1914(5) 0.5651(6) 0.1294(4) 0.079(3) Uani 0.50 1 d PGU C 1
H10F H -0.2225 0.5711 0.1388 0.095 Uiso 0.50 1 calc PR C 1
C114 C -0.1880(5) 0.5333(5) 0.0962(4) 0.082(3) Uani 0.50 1 d PGU C 1
H11F H -0.2165 0.5149 0.0801 0.098 Uiso 0.50 1 calc PR C 1
C124 C -0.1335(6) 0.5347(6) 0.0919(4) 0.079(3) Uani 0.50 1 d PGU C 1
H12F H -0.1200 0.5173 0.0725 0.095 Uiso 0.50 1 calc PR C 1
N7C N -0.1034(5) 0.5484(5) 0.1238(5) 0.068(3) Uani 0.50 1 d PGU C 2
N8C N -0.1426(6) 0.5652(5) 0.1448(4) 0.079(3) Uani 0.50 1 d PGU C 2
C10C C -0.1915(5) 0.5362(5) 0.1296(4) 0.078(3) Uani 0.50 1 d PGU C 2
H10G H -0.2237 0.5394 0.1381 0.093 Uiso 0.50 1 calc PR C 2
C11C C -0.1825(5) 0.5015(5) 0.0991(4) 0.082(3) Uani 0.50 1 d PGU C 2
H11G H -0.2079 0.4780 0.0842 0.099 Uiso 0.50 1 calc PR C 2
C12C C -0.1281(6) 0.5091(5) 0.0955(4) 0.077(3) Uani 0.50 1 d PGU C 2
H12G H -0.1115 0.4914 0.0778 0.092 Uiso 0.50 1 calc PR C 2
C134 C 0.1291(3) 0.5170(3) 0.18844(19) 0.0486(17) Uani 1 1 d . . .
N94 N 0.1612(2) 0.4821(3) 0.19520(17) 0.0531(15) Uani 1 1 d . . .
C144 C 0.1287(3) 0.6252(3) 0.17011(19) 0.0513(17) Uani 1 1 d . . .
N104 N 0.1617(2) 0.6540(3) 0.16400(16) 0.0529(15) Uani 1 1 d . . .
C154 C 0.1000(3) 0.5931(3) 0.2351(2) 0.0464(16) Uani 1 1 d . . .
N114 N 0.1142(2) 0.6041(2) 0.26710(17) 0.0492(14) Uani 1 1 d . . .
C15 C 0.1284(3) 0.3575(4) 0.2404(2) 0.071(2) Uani 1 1 d . . .
H15A H 0.1220 0.3868 0.2560 0.085 Uiso 1 1 calc R . .
C25 C 0.1029(4) 0.3080(5) 0.2376(3) 0.093(3) Uani 1 1 d . . .
H25A H 0.0763 0.2974 0.2507 0.112 Uiso 1 1 calc R . .
C35 C 0.1228(4) 0.2762(4) 0.2124(3) 0.084(3) Uani 1 1 d . . .
H35A H 0.1128 0.2397 0.2049 0.100 Uiso 1 1 calc R . .
N15 N 0.1638(2) 0.3590(3) 0.21806(18) 0.0595(16) Uani 1 1 d . . .
N25 N 0.1602(2) 0.3080(3) 0.20021(18) 0.0621(17) Uani 1 1 d . . .
C45 C 0.1849(3) 0.4124(4) 0.1160(2) 0.074(2) Uani 1 1 d . . .
H45A H 0.1834 0.4508 0.1117 0.088 Uiso 1 1 calc R . .
C55 C 0.1763(4) 0.3729(5) 0.0874(3) 0.083(3) Uani 1 1 d . . .
H55A H 0.1693 0.3791 0.0610 0.100 Uiso 1 1 calc R . .
C65 C 0.1802(4) 0.3234(4) 0.1055(3) 0.084(3) Uani 1 1 d . . .
H65A H 0.1760 0.2884 0.0938 0.100 Uiso 1 1 calc R . .
N35 N 0.1955(2) 0.3889(3) 0.15076(18) 0.0598(16) Uani 1 1 d . . .
N45 N 0.1915(2) 0.3332(3) 0.14420(19) 0.0626(17) Uani 1 1 d . . .
C75 C 0.3208(3) 0.3414(4) 0.2344(2) 0.072(2) Uani 1 1 d . . .
H75A H 0.3437 0.3691 0.2471 0.087 Uiso 1 1 calc R . .
C85 C 0.3332(5) 0.2852(5) 0.2342(3) 0.106(4) Uani 1 1 d . . .
H85A H 0.3656 0.2683 0.2461 0.127 Uiso 1 1 calc R . .
C95 C 0.2877(4) 0.2587(4) 0.2125(3) 0.092(3) Uani 1 1 d . . .
H95A H 0.2829 0.2205 0.2081 0.110 Uiso 1 1 calc R . .
N55 N 0.2711(2) 0.3501(3) 0.21360(17) 0.0566(15) Uani 1 1 d . . .
N65 N 0.2530(3) 0.2987(3) 0.19975(19) 0.0636(17) Uani 1 1 d . . .
C105 C 0.1981(3) 0.2939(3) 0.1765(2) 0.064(2) Uani 1 1 d . G .
C115 C 0.1850(5) 0.2334(4) 0.1615(3) 0.093(3) Uani 1 1 d . . .
H11M H 0.1899 0.2074 0.1829 0.111 Uiso 0.70 1 calc PR D 1
H11N H 0.1478 0.2310 0.1473 0.111 Uiso 0.70 1 calc PR D 1
H11O H 0.1469 0.2306 0.1495 0.111 Uiso 0.30 1 d PR D 2
H11P H 0.2058 0.2245 0.1424 0.111 Uiso 0.30 1 d PR D 2
C16 C 0.4248(4) 0.6336(4) 0.4032(2) 0.075(2) Uani 1 1 d . . .
H16A H 0.3876 0.6375 0.4009 0.089 Uiso 1 1 calc R . .
C26 C 0.4617(5) 0.6418(5) 0.4367(3) 0.101(3) Uani 1 1 d . . .
H26A H 0.4545 0.6520 0.4603 0.121 Uiso 1 1 calc R . .
C36 C 0.5101(5) 0.6325(4) 0.4288(3) 0.096(3) Uani 1 1 d . . .
H36A H 0.5433 0.6348 0.4460 0.115 Uiso 1 1 calc R . .
N16 N 0.4474(2) 0.6198(3) 0.37456(18) 0.0617(16) Uani 1 1 d . . .
N26 N 0.5016(3) 0.6188(3) 0.39084(18) 0.0665(17) Uani 1 1 d . . .
C46 C 0.4914(4) 0.6886(4) 0.2860(3) 0.087(3) Uani 1 1 d . . .
H46A H 0.4649 0.7004 0.2652 0.104 Uiso 1 1 calc R . .
C56 C 0.5431(5) 0.7104(5) 0.2955(4) 0.113(4) Uani 1 1 d . . .
H56A H 0.5572 0.7393 0.2831 0.136 Uiso 1 1 calc R . .
C66 C 0.5688(4) 0.6815(5) 0.3265(3) 0.100(3) Uani 1 1 d . . .
H66A H 0.6044 0.6862 0.3397 0.120 Uiso 1 1 calc R . .
N36 N 0.4847(2) 0.6491(3) 0.30990(19) 0.0610(16) Uani 1 1 d . . .
N46 N 0.5326(3) 0.6440(3) 0.33442(19) 0.0662(17) Uani 1 1 d . . .
C76 C 0.4807(4) 0.4827(4) 0.3194(3) 0.086(3) Uani 1 1 d . . .
H76A H 0.4526 0.4634 0.3036 0.103 Uiso 1 1 calc R . .
C86 C 0.5296(5) 0.4597(5) 0.3367(4) 0.112(4) Uani 1 1 d . . .
H86A H 0.5403 0.4227 0.3352 0.135 Uiso 1 1 calc R . .
C96 C 0.5587(4) 0.5014(5) 0.3562(3) 0.102(3) Uani 1 1 d . . .
H96A H 0.5939 0.4985 0.3705 0.122 Uiso 1 1 calc R . .
N56 N 0.4792(3) 0.5377(3) 0.32878(19) 0.0622(16) Uani 1 1 d . . .
N66 N 0.5277(3) 0.5492(3) 0.35136(19) 0.0672(18) Uani 1 1 d . . .
C106 C 0.5397(3) 0.6044(4) 0.3670(2) 0.062(2) Uani 1 1 d . H .
C116 C 0.5968(3) 0.6072(5) 0.3911(3) 0.089(3) Uani 1 1 d . . .
H11Q H 0.6045 0.6452 0.4002 0.107 Uiso 0.75 1 calc PR E 1
H11R H 0.5994 0.5832 0.4134 0.107 Uiso 0.75 1 calc PR E 1
H11S H 0.6228 0.5993 0.3753 0.107 Uiso 0.25 1 d PR E 2
H11T H 0.6041 0.6441 0.4022 0.107 Uiso 0.25 1 d PR E 2
C17 C 0.1868(4) 0.6445(4) 0.0735(3) 0.080(3) Uani 1 1 d . . .
H17A H 0.1866 0.6084 0.0831 0.096 Uiso 1 1 calc R . .
C27 C 0.1702(6) 0.6608(7) 0.0343(3) 0.138(5) Uani 1 1 d . . .
H27A H 0.1557 0.6376 0.0137 0.166 Uiso 1 1 calc R . .
C37 C 0.1789(5) 0.7143(6) 0.0325(3) 0.113(4) Uani 1 1 d . . .
H37A H 0.1732 0.7356 0.0101 0.135 Uiso 1 1 calc R . .
N17 N 0.2023(2) 0.6896(3) 0.09341(18) 0.0623(17) Uani 1 1 d . . .
N27 N 0.1978(3) 0.7338(3) 0.06899(18) 0.0686(18) Uani 1 1 d . . .
C47 C 0.3353(4) 0.7647(4) 0.1507(2) 0.074(2) Uani 1 1 d . . .
H47A H 0.3561 0.7485 0.1727 0.088 Uiso 1 1 calc R . .
C57 C 0.3547(4) 0.8013(4) 0.1244(3) 0.085(3) Uani 1 1 d . . .
H57A H 0.3902 0.8130 0.1264 0.102 Uiso 1 1 calc R . .
C67 C 0.3137(4) 0.8149(4) 0.0977(3) 0.082(3) Uani 1 1 d . . .
H67A H 0.3149 0.8379 0.0768 0.099 Uiso 1 1 calc R . .
N37 N 0.2809(2) 0.7582(3) 0.13758(18) 0.0594(16) Uani 1 1 d . . .
N47 N 0.2687(2) 0.7901(3) 0.10504(17) 0.0569(16) Uani 1 1 d . . .
C77 C 0.1387(4) 0.7993(4) 0.1561(3) 0.081(3) Uani 1 1 d . . .
H77A H 0.1274 0.7860 0.1777 0.098 Uiso 1 1 calc R . .
C87 C 0.1213(4) 0.8490(5) 0.1377(4) 0.110(4) Uani 1 1 d . . .
H87A H 0.0974 0.8748 0.1445 0.132 Uiso 1 1 calc R . .
C97 C 0.1458(4) 0.8519(5) 0.1083(3) 0.095(3) Uani 1 1 d . . .
H97A H 0.1418 0.8804 0.0902 0.114 Uiso 1 1 calc R . .
N57 N 0.1735(2) 0.7732(3) 0.13919(17) 0.0564(15) Uani 1 1 d . . .
N67 N 0.1772(2) 0.8066(3) 0.10932(17) 0.0634(17) Uani 1 1 d . . .
C107 C 0.2138(3) 0.7898(4) 0.0834(2) 0.066(2) Uani 1 1 d . I .
C117 C 0.2094(4) 0.8310(5) 0.0502(3) 0.093(3) Uani 1 1 d . . .
H11U H 0.2193 0.8683 0.0600 0.111 Uiso 0.75 1 calc PR F 1
H11V H 0.2334 0.8201 0.0335 0.111 Uiso 0.75 1 calc PR F 1
H11W H 0.2302 0.8179 0.0319 0.111 Uiso 0.25 1 d PR F 2
H11X H 0.1719 0.8355 0.0369 0.111 Uiso 0.25 1 d PR F 2
C18 C 0.2001(3) 0.6581(4) 0.4077(2) 0.077(2) Uani 1 1 d . . .
H18A H 0.2348 0.6508 0.4040 0.092 Uiso 1 1 calc R . .
C28 C 0.1884(4) 0.6797(5) 0.4404(3) 0.096(3) Uani 1 1 d U . .
H28A H 0.2134 0.6896 0.4626 0.116 Uiso 1 1 calc R . .
C38 C 0.1347(4) 0.6843(5) 0.4352(3) 0.097(3) Uani 1 1 d . . .
H38A H 0.1152 0.6986 0.4525 0.116 Uiso 1 1 calc R . .
N18 N 0.1554(2) 0.6491(3) 0.38236(16) 0.0543(15) Uani 1 1 d . . .
N28 N 0.1150(2) 0.6641(3) 0.40038(17) 0.0599(16) Uani 1 1 d . . .
C48 C 0.0696(3) 0.7320(3) 0.2939(2) 0.065(2) Uani 1 1 d . . .
H48A H 0.0850 0.7374 0.2726 0.078 Uiso 1 1 calc R . .
C58 C 0.0290(4) 0.7662(4) 0.3040(3) 0.087(3) Uani 1 1 d . . .
H58A H 0.0128 0.7976 0.2909 0.104 Uiso 1 1 calc R . .
C68 C 0.0187(3) 0.7439(4) 0.3365(3) 0.077(2) Uani 1 1 d . . .
H68A H -0.0062 0.7572 0.3502 0.092 Uiso 1 1 calc R . .
N38 N 0.0823(2) 0.6915(2) 0.31904(17) 0.0523(15) Uani 1 1 d . . .
N48 N 0.0511(2) 0.6984(2) 0.34560(17) 0.0529(15) Uani 1 1 d . . .
C78 C 0.0537(4) 0.5309(4) 0.3326(3) 0.072(2) Uani 1 1 d . . .
H78A H 0.0660 0.5050 0.3169 0.086 Uiso 1 1 calc R . .
C88 C 0.0111(4) 0.5215(4) 0.3493(3) 0.090(3) Uani 1 1 d . . .
H88A H -0.0105 0.4897 0.3471 0.108 Uiso 1 1 calc R . .
C98 C 0.0067(4) 0.5690(4) 0.3703(3) 0.078(2) Uani 1 1 d . . .
H98A H -0.0187 0.5758 0.3852 0.094 Uiso 1 1 calc R . .
N58 N 0.0758(2) 0.5803(3) 0.34095(18) 0.0590(16) Uani 1 1 d . . .
N68 N 0.0469(2) 0.6042(3) 0.36483(17) 0.0542(15) Uani 1 1 d . . .
C108 C 0.0583(3) 0.6610(3) 0.3782(2) 0.0558(19) Uani 1 1 d . . .
C118 C 0.0191(4) 0.6796(4) 0.4042(2) 0.075(2) Uani 1 1 d . . .
H11H H 0.0275 0.7175 0.4132 0.090 Uiso 1 1 calc R . .
H11J H -0.0179 0.6787 0.3897 0.090 Uiso 1 1 calc R . .
O4 O 0.0253(3) 0.6426(3) 0.4359(2) 0.107(2) Uani 1 1 d U . .
H4A H 0.0049 0.6520 0.4499 0.161 Uiso 1 1 calc R . .
O1 O 0.2209(4) 0.2209(4) 0.1374(3) 0.114(3) Uani 0.70 1 d PU G 1
H1A H 0.2149 0.1891 0.1288 0.171 Uiso 0.70 1 calc PR G 1
O2 O 0.6354(4) 0.5905(5) 0.3703(3) 0.131(4) Uani 0.75 1 d PU H 1
H2A H 0.6657 0.5926 0.3841 0.196 Uiso 0.75 1 calc PR H 1
O3 O 0.1521(3) 0.8302(4) 0.0285(2) 0.090(2) Uani 0.75 1 d PU I 1
H3A H 0.1485 0.8518 0.0102 0.135 Uiso 0.75 1 calc PR I 1
O1' O 0.1987(11) 0.1939(12) 0.1936(9) 0.136(9) Uani 0.30 1 d PU G 2
H1'A H 0.1912 0.1620 0.1857 0.204 Uiso 0.30 1 calc PR G 2
O2' O 0.6008(18) 0.5650(18) 0.4220(13) 0.178(15) Uani 0.25 1 d PU H 2
H2'A H 0.6313 0.5658 0.4357 0.267 Uiso 0.25 1 calc PR H 2
O3' O 0.2317(14) 0.8846(16) 0.0674(11) 0.145(12) Uani 0.25 1 d PU I 2
H3'A H 0.2301 0.9081 0.0504 0.217 Uiso 0.25 1 calc PR I 2
Cl1 Cl 0.50571(11) 0.79929(11) 0.19925(8) 0.0866(7) Uani 1 1 d . . .
Cl2 Cl 0.14747(10) 0.50130(12) 0.01023(6) 0.0836(7) Uani 1 1 d . . .
Cl3 Cl 0.00534(10) 0.86917(12) 0.19416(7) 0.0856(7) Uani 1 1 d . . .
Cl4 Cl 0.34133(10) 0.81359(12) -0.00822(7) 0.0824(7) Uani 1 1 d . . .
O14 O -0.0092(3) 0.8494(3) 0.15601(19) 0.104(2) Uani 1 1 d U L .
O5 O 0.5472(7) 0.7552(6) 0.2019(5) 0.094(4) Uani 0.778(18) 1 d PU J 1
O6 O 0.4593(4) 0.7727(5) 0.2099(3) 0.100(4) Uani 0.778(18) 1 d PU J 1
O7 O 0.4894(8) 0.8177(6) 0.1602(6) 0.096(4) Uani 0.778(18) 1 d PU J 1
O8 O 0.5210(6) 0.8447(6) 0.2206(4) 0.126(4) Uani 0.778(18) 1 d PU J 1
O9 O 0.160(2) 0.5266(14) 0.0502(14) 0.066(7) Uani 0.290(11) 1 d PU K 1
O10 O 0.1836(13) 0.5367(11) -0.0074(9) 0.080(7) Uani 0.290(11) 1 d PU K 1
O11 O 0.0969(13) 0.4782(15) 0.0006(8) 0.120(7) Uani 0.290(11) 1 d PU K 1
O12 O 0.1757(13) 0.4496(12) 0.0019(8) 0.108(6) Uani 0.290(11) 1 d PU K 1
O13 O 0.0451(9) 0.9141(8) 0.2003(5) 0.084(4) Uani 0.69(2) 1 d PU L 1
O15 O -0.0444(4) 0.8986(6) 0.2021(3) 0.090(4) Uani 0.69(2) 1 d PU L 1
O16 O 0.0216(6) 0.8295(5) 0.2214(3) 0.090(3) Uani 0.69(2) 1 d PU L 1
O17 O 0.3321(10) 0.8250(9) -0.0482(7) 0.073(4) Uani 0.56(2) 1 d PU M 1
O18 O 0.3103(11) 0.7657(11) -0.0044(8) 0.097(6) Uani 0.56(2) 1 d PU M 1
O19 O 0.3964(6) 0.8039(9) 0.0055(5) 0.107(5) Uani 0.56(2) 1 d PU M 1
O20 O 0.3173(10) 0.8600(7) 0.0116(5) 0.110(5) Uani 0.56(2) 1 d PU M 1
O5' O 0.550(3) 0.770(3) 0.2106(18) 0.097(10) Uani 0.222(18) 1 d PU J 2
O6' O 0.4796(18) 0.7990(19) 0.2315(14) 0.124(8) Uani 0.222(18) 1 d PU J 2
O7' O 0.491(3) 0.800(2) 0.1578(19) 0.074(9) Uani 0.222(18) 1 d PU J 2
O8' O 0.5504(18) 0.8515(17) 0.2157(11) 0.102(9) Uani 0.222(18) 1 d PU J 2
O9' O 0.1617(8) 0.5079(6) 0.0510(5) 0.075(4) Uani 0.710(11) 1 d PU K 2
O10' O 0.1914(6) 0.5098(7) -0.0080(5) 0.122(4) Uani 0.710(11) 1 d PU K 2
O11' O 0.1027(4) 0.5358(4) -0.0095(2) 0.100(3) Uani 0.710(11) 1 d PU K 2
O12' O 0.1319(6) 0.4455(5) 0.0025(3) 0.118(4) Uani 0.710(11) 1 d PU K 2
O13' O 0.043(2) 0.905(2) 0.1891(11) 0.087(8) Uani 0.31(2) 1 d PU L 2
O15' O -0.0338(11) 0.8658(14) 0.2134(8) 0.100(6) Uani 0.31(2) 1 d PU L 2
O16' O 0.0470(12) 0.8173(11) 0.2121(7) 0.089(7) Uani 0.31(2) 1 d PU L 2
O17' O 0.3260(15) 0.8412(13) -0.0456(11) 0.089(7) Uani 0.44(2) 1 d PU M 2
O18' O 0.3004(12) 0.7777(14) 0.0004(10) 0.085(6) Uani 0.44(2) 1 d PU M 2
O19' O 0.3884(9) 0.7722(12) -0.0058(7) 0.114(6) Uani 0.44(2) 1 d PU M 2
O20' O 0.3491(11) 0.8556(8) 0.0173(5) 0.092(6) Uani 0.44(2) 1 d PU M 2
O1S O 0.0841(3) 0.1537(3) 0.1762(2) 0.114(2) Uani 1 1 d U . .
N1S N 0.0888(4) 0.0936(4) 0.2253(3) 0.1016(19) Uani 1 1 d U . .
C1S C 0.1042(5) 0.1130(5) 0.1954(3) 0.104(2) Uani 1 1 d U . .
H1SA H 0.1328 0.0949 0.1878 0.125 Uiso 1 1 calc R . .
C2S C 0.0451(5) 0.1161(5) 0.2404(3) 0.123(3) Uani 1 1 d U . .
H2SA H 0.0294 0.1473 0.2249 0.185 Uiso 1 1 calc R . .
H2SB H 0.0585 0.1285 0.2664 0.185 Uiso 1 1 calc R . .
H2SC H 0.0181 0.0878 0.2401 0.185 Uiso 1 1 calc R . .
C3S C 0.1176(6) 0.0450(5) 0.2451(4) 0.140(3) Uani 1 1 d U . .
H3SA H 0.1453 0.0335 0.2320 0.209 Uiso 1 1 calc R . .
H3SB H 0.0925 0.0148 0.2450 0.209 Uiso 1 1 calc R . .
H3SC H 0.1338 0.0549 0.2712 0.209 Uiso 1 1 calc R . .
O2S O 0.0634(3) 0.2850(3) 0.1125(3) 0.128(2) Uani 1 1 d U . .
N2S N 0.0368(4) 0.3694(5) 0.0871(4) 0.126(2) Uani 1 1 d U . .
C4S C 0.0477(5) 0.3153(6) 0.0860(4) 0.123(3) Uani 1 1 d U . .
H4SA H 0.0425 0.2992 0.0617 0.148 Uiso 1 1 calc R . .
C5S C 0.0191(5) 0.4004(6) 0.0512(4) 0.151(4) Uani 1 1 d U . .
H5SA H 0.0170 0.3755 0.0297 0.227 Uiso 1 1 calc R . .
H5SB H 0.0447 0.4296 0.0497 0.227 Uiso 1 1 calc R . .
H5SC H -0.0158 0.4165 0.0505 0.227 Uiso 1 1 calc R . .
C6S C 0.0427(5) 0.4001(6) 0.1232(4) 0.146(4) Uani 1 1 d U . .
H6SA H 0.0549 0.3751 0.1444 0.219 Uiso 1 1 calc R . .
H6SB H 0.0084 0.4157 0.1251 0.219 Uiso 1 1 calc R . .
H6SC H 0.0686 0.4296 0.1239 0.219 Uiso 1 1 calc R . .
O3S O 0.5755(6) 0.5075(6) 0.4494(4) 0.225(4) Uani 1 1 d U . .
N3S N 0.5069(7) 0.4425(7) 0.4429(5) 0.202(4) Uani 1 1 d U . .
C7S C 0.5625(9) 0.4602(8) 0.4485(6) 0.205(4) Uani 1 1 d DU . .
H7SA H 0.5894 0.4330 0.4516 0.246 Uiso 1 1 calc R . .
C8S C 0.4607(8) 0.4761(9) 0.4278(6) 0.216(5) Uani 1 1 d U . .
H8SA H 0.4710 0.5149 0.4292 0.324 Uiso 1 1 calc R . .
H8SB H 0.4336 0.4701 0.4425 0.324 Uiso 1 1 calc R . .
H8SC H 0.4465 0.4661 0.4014 0.324 Uiso 1 1 calc R . .
C9S C 0.4954(7) 0.3825(8) 0.4405(6) 0.215(5) Uani 1 1 d DU . .
H9SA H 0.5276 0.3621 0.4515 0.323 Uiso 1 1 calc R . .
H9SB H 0.4833 0.3720 0.4140 0.323 Uiso 1 1 calc R . .
H9SC H 0.4676 0.3741 0.4544 0.323 Uiso 1 1 calc R . .
O4S O 0.3255(5) 0.2250(5) 0.1045(4) 0.192(4) Uani 1 1 d DU . .
N4S N 0.3245(5) 0.3206(5) 0.1035(3) 0.141(3) Uani 1 1 d U . .
C10S C 0.3246(6) 0.2700(6) 0.1203(5) 0.153(3) Uani 1 1 d DU . .
H10H H 0.3238 0.2694 0.1463 0.183 Uiso 1 1 calc R . .
C11S C 0.3344(6) 0.3659(6) 0.1292(4) 0.144(4) Uani 1 1 d U . .
H11K H 0.3435 0.3521 0.1552 0.217 Uiso 1 1 calc R . .
H11L H 0.3025 0.3887 0.1260 0.217 Uiso 1 1 calc R . .
H11Z H 0.3638 0.3878 0.1241 0.217 Uiso 1 1 calc R . .
C12S C 0.3111(7) 0.3334(7) 0.0633(4) 0.170(4) Uani 1 1 d U . .
H12I H 0.3045 0.2993 0.0487 0.255 Uiso 1 1 calc R . .
H12J H 0.3406 0.3531 0.0562 0.255 Uiso 1 1 calc R . .
H12K H 0.2792 0.3563 0.0578 0.255 Uiso 1 1 calc R . .
O5S O -0.1211(6) 1.0662(6) -0.0114(5) 0.237(4) Uani 1 1 d DU . .
N5S N -0.1555(9) 1.0203(8) 0.0339(6) 0.228(4) Uani 1 1 d U . .
C13S C -0.1194(10) 1.0501(10) 0.0234(6) 0.229(4) Uani 1 1 d DU . .
H13B H -0.0896 1.0609 0.0422 0.275 Uiso 1 1 calc R . .
C14S C -0.1545(9) 1.0065(8) 0.0729(7) 0.223(5) Uani 1 1 d U . .
H14B H -0.1187 1.0124 0.0881 0.334 Uiso 1 1 calc R . .
H14C H -0.1644 0.9680 0.0746 0.334 Uiso 1 1 calc R . .
H14D H -0.1796 1.0299 0.0825 0.334 Uiso 1 1 calc R . .
C15S C -0.2030(9) 1.0139(10) 0.0079(7) 0.243(5) Uani 1 1 d U . .
H15B H -0.1984 1.0255 -0.0171 0.365 Uiso 1 1 calc R . .
H15C H -0.2305 1.0364 0.0154 0.365 Uiso 1 1 calc R . .
H15D H -0.2137 0.9753 0.0069 0.365 Uiso 1 1 calc R . .
O6S O 0.0029(7) 0.7932(7) -0.0081(5) 0.251(5) Uani 1 1 d DU . .
N6S N 0.0195(8) 0.7437(8) 0.0480(7) 0.234(5) Uani 1 1 d U . .
C16S C 0.0348(9) 0.7687(10) 0.0194(6) 0.241(5) Uani 1 1 d DU . .
H16B H 0.0715 0.7687 0.0193 0.289 Uiso 1 1 calc R . .
C17S C 0.0444(9) 0.7126(10) 0.0779(7) 0.237(6) Uani 1 1 d U . .
H17B H 0.0702 0.6883 0.0698 0.356 Uiso 1 1 calc R . .
H17C H 0.0181 0.6905 0.0871 0.356 Uiso 1 1 calc R . .
H17D H 0.0628 0.7366 0.0981 0.356 Uiso 1 1 calc R . .
C18S C -0.0227(11) 0.7924(12) 0.0660(8) 0.313(9) Uani 1 1 d DU . .
H18B H -0.0410 0.8158 0.0453 0.470 Uiso 1 1 calc R . .
H18C H -0.0008 0.8152 0.0855 0.470 Uiso 1 1 calc R . .
H18D H -0.0489 0.7724 0.0767 0.470 Uiso 1 1 calc R . .
O7S O 0.5666(6) 0.7763(7) 0.4283(5) 0.255(5) Uani 1 1 d DU . .
N7S N 0.4826(7) 0.7907(7) 0.3989(6) 0.199(4) Uani 1 1 d U . .
C19S C 0.5356(9) 0.7806(9) 0.3944(6) 0.211(4) Uani 1 1 d DU . .
H19A H 0.5465 0.7776 0.3711 0.254 Uiso 1 1 calc R . .
C20S C 0.4510(8) 0.7873(8) 0.3623(6) 0.195(5) Uani 1 1 d U . .
H20A H 0.4736 0.7891 0.3438 0.292 Uiso 1 1 calc R . .
H20B H 0.4257 0.8178 0.3581 0.292 Uiso 1 1 calc R . .
H20C H 0.4316 0.7525 0.3594 0.292 Uiso 1 1 calc R . .
C21S C 0.4643(8) 0.7871(8) 0.4328(6) 0.206(5) Uani 1 1 d U . .
H21B H 0.4944 0.7894 0.4543 0.309 Uiso 1 1 calc R . .
H21C H 0.4459 0.7521 0.4336 0.309 Uiso 1 1 calc R . .
H21D H 0.4396 0.8173 0.4340 0.309 Uiso 1 1 calc R . .
O8S O 0.2613(8) 0.9377(8) 0.1071(6) 0.222(5) Uani 0.70 1 d PU N 1
O8S' O 0.2083(19) 1.017(2) 0.1687(14) 0.220(6) Uani 0.30 1 d PU N 2
N8S N 0.2504(8) 0.9401(8) 0.1752(6) 0.214(4) Uani 1 1 d U N .
C22S C 0.2629(9) 0.9524(9) 0.1410(8) 0.221(4) Uani 1 1 d U . .
H22B H 0.2801 0.9870 0.1440 0.265 Uiso 0.70 1 calc PR N 1
H22C H 0.2886 0.9258 0.1355 0.332 Uiso 0.30 1 calc PR N 2
H22D H 0.2782 0.9893 0.1420 0.332 Uiso 0.30 1 calc PR N 2
H22E H 0.2306 0.9510 0.1210 0.332 Uiso 0.30 1 calc PR N 2
C23S C 0.2147(8) 0.9715(9) 0.1915(6) 0.218(4) Uani 1 1 d U . .
H23C H 0.2118 0.9552 0.2157 0.327 Uiso 0.70 1 calc PR N 1
H23D H 0.1797 0.9717 0.1745 0.327 Uiso 0.70 1 calc PR N 1
H23E H 0.2278 1.0091 0.1956 0.327 Uiso 0.70 1 calc PR N 1
H23B H 0.1994 0.9633 0.2125 0.262 Uiso 0.30 1 calc PR N 2
C24S C 0.2649(8) 0.8867(9) 0.1927(6) 0.215(5) Uani 1 1 d U . .
H24B H 0.2897 0.8683 0.1797 0.322 Uiso 1 1 calc R N .
H24C H 0.2329 0.8643 0.1907 0.322 Uiso 1 1 calc R . .
H24D H 0.2818 0.8919 0.2193 0.322 Uiso 1 1 calc R . .
O9S O 0.3422(7) 1.1276(7) 0.2389(5) 0.260(5) Uani 1 1 d DU . .
N9S N 0.4090(8) 1.0721(8) 0.2509(6) 0.220(4) Uani 1 1 d DU . .
C25S C 0.3895(8) 1.1208(9) 0.2623(6) 0.229(4) Uani 1 1 d DU . .
H25B H 0.4060 1.1441 0.2824 0.275 Uiso 1 1 calc R . .
C26S C 0.3707(9) 1.0425(9) 0.2180(7) 0.237(5) Uani 1 1 d U . .
H26B H 0.3359 1.0604 0.2135 0.356 Uiso 1 1 calc R . .
H26C H 0.3669 1.0041 0.2248 0.356 Uiso 1 1 calc R . .
H26D H 0.3850 1.0445 0.1951 0.356 Uiso 1 1 calc R . .
C27S C 0.4610(9) 1.0473(9) 0.2603(6) 0.223(5) Uani 1 1 d U . .
H27B H 0.4838 1.0686 0.2802 0.335 Uiso 1 1 calc R . .
H27C H 0.4766 1.0466 0.2379 0.335 Uiso 1 1 calc R . .
H27D H 0.4579 1.0097 0.2692 0.335 Uiso 1 1 calc R . .
O10S O 0.3270(6) 0.5639(6) -0.0355(4) 0.232(4) Uani 1 1 d DU . .
N10S N 0.3460(7) 0.6298(7) 0.0213(5) 0.198(4) Uani 1 1 d DU . .
C28S C 0.3167(9) 0.5957(8) -0.0074(5) 0.208(4) Uani 1 1 d DU . .
H28B H 0.2801 0.5951 -0.0068 0.249 Uiso 1 1 calc R . .
C29S C 0.3976(8) 0.6294(8) 0.0124(6) 0.205(4) Uani 1 1 d U . .
H29A H 0.3959 0.6103 -0.0116 0.307 Uiso 1 1 calc R . .
H29B H 0.4226 0.6103 0.0324 0.307 Uiso 1 1 calc R . .
H29C H 0.4096 0.6671 0.0104 0.307 Uiso 1 1 calc R . .
C30S C 0.3377(8) 0.6560(8) 0.0560(6) 0.198(5) Uani 1 1 d U . .
H30A H 0.3004 0.6522 0.0576 0.298 Uiso 1 1 calc R . .
H30B H 0.3467 0.6950 0.0557 0.298 Uiso 1 1 calc R . .
H30C H 0.3603 0.6384 0.0779 0.298 Uiso 1 1 calc R . .
O11S O 0.0842(5) 0.8030(5) 0.4339(4) 0.186(3) Uani 1 1 d DU . .
N11S N 0.1496(5) 0.8415(5) 0.4036(4) 0.145(3) Uani 1 1 d DU . .
C31S C 0.1087(6) 0.8399(7) 0.4214(4) 0.157(3) Uani 1 1 d DU P .
H31G H 0.0955 0.8753 0.4252 0.189 Uiso 0.50 1 calc PR O 1
H31H H 0.0958 0.8753 0.4256 0.189 Uiso 0.50 1 d PR O 2
C32S C 0.1915(12) 0.8492(12) 0.4394(9) 0.150(4) Uani 0.50 1 d PU P 1
H32B H 0.1937 0.8160 0.4548 0.224 Uiso 0.50 1 calc PR P 1
H32C H 0.1819 0.8804 0.4536 0.224 Uiso 0.50 1 calc PR P 1
H32D H 0.2258 0.8561 0.4329 0.224 Uiso 0.50 1 calc PR P 1
C32' C 0.1756(12) 0.9009(12) 0.4054(9) 0.154(4) Uani 0.50 1 d PU P 2
H32E H 0.1599 0.9213 0.3825 0.231 Uiso 0.50 1 calc PR P 2
H32F H 0.2139 0.8974 0.4073 0.231 Uiso 0.50 1 calc PR P 2
H32G H 0.1690 0.9205 0.4275 0.231 Uiso 0.50 1 calc PR P 2
C33S C 0.1621(6) 0.8179(7) 0.3708(5) 0.165(4) Uani 1 1 d U P .
H33B H 0.1487 0.7802 0.3679 0.248 Uiso 1 1 calc R . .
H33C H 0.2007 0.8177 0.3733 0.248 Uiso 1 1 calc R . .
H33D H 0.1456 0.8395 0.3486 0.248 Uiso 1 1 calc R . .
O12S O 0.6111(7) 0.6552(7) 0.1113(6) 0.277(6) Uani 0.95 1 d PDU . .
N12S N 0.5570(10) 0.6937(11) 0.0596(7) 0.281(6) Uani 0.95 1 d PDU . .
C34S C 0.5776(10) 0.6935(10) 0.0986(8) 0.279(6) Uani 0.95 1 d PDU . .
H34B H 0.5674 0.7201 0.1148 0.334 Uiso 0.95 1 calc PR . .
C35S C 0.5180(10) 0.7476(11) 0.0468(7) 0.289(7) Uani 0.95 1 d PDU . .
H35B H 0.4970 0.7545 0.0658 0.433 Uiso 0.95 1 calc PR . .
H35C H 0.4943 0.7402 0.0224 0.433 Uiso 0.95 1 calc PR . .
H35D H 0.5399 0.7797 0.0446 0.433 Uiso 0.95 1 calc PR . .
C36S C 0.5898(11) 0.6433(12) 0.0442(8) 0.291(7) Uani 0.95 1 d PU . .
H36B H 0.5963 0.6138 0.0630 0.436 Uiso 0.95 1 calc PR . .
H36C H 0.6237 0.6571 0.0400 0.436 Uiso 0.95 1 calc PR . .
H36D H 0.5687 0.6290 0.0204 0.436 Uiso 0.95 1 calc PR . .
O13S O -0.1502(14) 0.8935(15) 0.0236(10) 0.289(9) Uani 0.55 1 d PDU . .
N13S N -0.0463(15) 0.9039(17) 0.0431(12) 0.290(9) Uani 0.55 1 d PDU . .
C37S C -0.0995(14) 0.885(2) 0.0361(15) 0.290(9) Uani 0.55 1 d PDU . .
H37B H -0.0971 0.8484 0.0446 0.348 Uiso 0.55 1 calc PR . .
C38S C 0.0121(16) 0.925(2) 0.0608(14) 0.291(10) Uani 0.55 1 d PDU . .
H38B H 0.0217 0.9144 0.0875 0.437 Uiso 0.55 1 calc PR . .
H38C H 0.0133 0.9649 0.0587 0.437 Uiso 0.55 1 calc PR . .
H38D H 0.0371 0.9084 0.0472 0.437 Uiso 0.55 1 calc PR . .
C39S C -0.0450(18) 0.9287(19) 0.0028(13) 0.287(9) Uani 0.55 1 d PDU . .
H39A H -0.0781 0.9195 -0.0150 0.431 Uiso 0.55 1 calc PR . .
H39B H -0.0149 0.9133 -0.0062 0.431 Uiso 0.55 1 calc PR . .
H39C H -0.0414 0.9686 0.0047 0.431 Uiso 0.55 1 calc PR . .
O14S O -0.1631(9) 0.7059(12) 0.0749(9) 0.249(8) Uani 0.50 1 d PDU . .
N14S N -0.2504(9) 0.6596(11) 0.0494(9) 0.241(8) Uani 0.50 1 d PDU . .
C40S C -0.1951(10) 0.6712(15) 0.0525(11) 0.242(8) Uani 0.50 1 d PDU . .
H40A H -0.1787 0.6508 0.0358 0.291 Uiso 0.50 1 calc PR . .
C41S C -0.2757(13) 0.6083(13) 0.0329(11) 0.237(9) Uani 0.50 1 d PDU . .
H41B H -0.2501 0.5868 0.0224 0.356 Uiso 0.50 1 calc PR . .
H41C H -0.3064 0.6171 0.0127 0.356 Uiso 0.50 1 calc PR . .
H41D H -0.2874 0.5869 0.0525 0.356 Uiso 0.50 1 calc PR . .
C42S C -0.2811(12) 0.6941(14) 0.0717(12) 0.246(9) Uani 0.50 1 d PDU . .
H42B H -0.2599 0.7260 0.0819 0.370 Uiso 0.50 1 calc PR . .
H42C H -0.2893 0.6723 0.0924 0.370 Uiso 0.50 1 calc PR . .
H42D H -0.3143 0.7063 0.0552 0.370 Uiso 0.50 1 calc PR . .
O1W O 0.2597(8) 0.1224(7) 0.1680(6) 0.195(7) Uani 0.60 1 d PU . .
O2W O 0.216(2) 0.103(2) 0.0772(16) 0.18(2) Uani 0.20 1 d PU . .
O3W O 0.3170(11) -0.0130(10) 0.0718(8) 0.172(7) Uani 0.50 1 d PU Q 1
O4W O 0.1253(17) 0.1178(19) 0.0972(13) 0.215(16) Uani 0.30 1 d PU R 1
O5W O 0.2289(6) 0.2186(6) 0.3124(4) 0.221(5) Uani 1 1 d U S 1
O6W O 0.150(3) 0.164(3) 0.062(2) 0.23(3) Uani 0.20 1 d PU T 2
O7W O 0.3082(15) 0.0182(14) 0.0712(11) 0.165(8) Uani 0.35 1 d PU U 2
O8W O 0.2371(10) 0.2839(11) 0.3066(8) 0.206(6) Uani 0.50 1 d PU V 2
O9W O 0.2063(15) 0.1752(15) 0.2742(11) 0.209(7) Uani 0.35 1 d PU W 2
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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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
C141 Fe1 C151 88.4(3) . . ?
C141 Fe1 C131 87.3(3) . . ?
C151 Fe1 C131 86.4(3) . . ?
C141 Fe1 N11 91.4(3) . . ?
C151 Fe1 N11 92.8(3) . . ?
C131 Fe1 N11 178.6(3) . . ?
C141 Fe1 N31 93.3(3) . . ?
C151 Fe1 N31 177.7(3) . . ?
C131 Fe1 N31 92.0(3) . . ?
N11 Fe1 N31 88.8(2) . . ?
C141 Fe1 N51 179.6(3) . . ?
C151 Fe1 N51 91.2(3) . . ?
C131 Fe1 N51 92.7(3) . . ?
N11 Fe1 N51 88.5(2) . . ?
N31 Fe1 N51 87.1(2) . . ?
C142 Fe2 C132 87.4(3) . . ?
C142 Fe2 C152 88.3(3) . . ?
C132 Fe2 C152 86.7(3) . . ?
C142 Fe2 N52 92.7(3) . . ?
C132 Fe2 N52 94.3(3) . . ?
C152 Fe2 N52 178.6(3) . . ?
C142 Fe2 N12 92.9(3) . . ?
C132 Fe2 N12 178.6(3) . . ?
C152 Fe2 N12 92.0(3) . . ?
N52 Fe2 N12 87.0(3) . . ?
C142 Fe2 N32 179.8(3) . . ?
C132 Fe2 N32 92.5(3) . . ?
C152 Fe2 N32 91.8(3) . . ?
N52 Fe2 N32 87.2(3) . . ?
N12 Fe2 N32 87.1(2) . . ?
C154 Fe4 C134 88.0(3) . . ?
C154 Fe4 C144 88.1(3) . . ?
C134 Fe4 C144 87.5(3) . . ?
C154 Fe4 N14 92.4(2) . . ?
C134 Fe4 N14 89.9(3) . . ?
C144 Fe4 N14 177.3(3) . . ?
C154 Fe4 N54 91.0(3) . . ?
C134 Fe4 N54 178.3(3) . . ?
C144 Fe4 N54 93.9(3) . . ?
N14 Fe4 N54 88.7(2) . . ?
C154 Fe4 N34 177.5(3) . . ?
C134 Fe4 N34 94.5(3) . . ?
C144 Fe4 N34 92.0(3) . . ?
N14 Fe4 N34 87.6(2) . . ?
N54 Fe4 N34 86.4(2) . . ?
C143 Fe3 C133 88.7(3) . . ?
C143 Fe3 C153 88.1(3) . . ?
C133 Fe3 C153 88.0(3) . . ?
C143 Fe3 N13 91.7(3) . . ?
C133 Fe3 N13 92.4(3) . . ?
C153 Fe3 N13 179.6(3) . . ?
C143 Fe3 N33 177.6(3) . . ?
C133 Fe3 N33 93.7(3) . . ?
C153 Fe3 N33 92.4(3) . . ?
N13 Fe3 N33 87.8(2) . . ?
C143 Fe3 N53 90.2(3) . . ?
C133 Fe3 N53 178.7(3) . . ?
C153 Fe3 N53 91.3(3) . . ?
N13 Fe3 N53 88.3(2) . . ?
N33 Fe3 N53 87.4(3) . . ?
N112 Co1 N91 92.2(2) . . ?
N112 Co1 N94 92.2(2) . . ?
N91 Co1 N94 93.7(2) . . ?
N112 Co1 N15 172.7(2) . . ?
N91 Co1 N15 90.6(2) . . ?
N94 Co1 N15 94.4(2) . . ?
N112 Co1 N35 93.9(2) . . ?
N91 Co1 N35 172.3(2) . . ?
N94 Co1 N35 90.9(2) . . ?
N15 Co1 N35 82.9(2) . . ?
N112 Co1 N55 91.0(2) . . ?
N91 Co1 N55 92.6(2) . . ?
N94 Co1 N55 172.8(2) . . ?
N15 Co1 N55 82.1(2) . . ?
N35 Co1 N55 82.5(2) . . ?
N102 Co2 N101 92.3(2) . . ?
N102 Co2 N93 92.2(2) . . ?
N101 Co2 N93 92.1(2) . . ?
N102 Co2 N16 173.3(2) . . ?
N101 Co2 N16 92.8(2) . . ?
N93 Co2 N16 91.9(2) . . ?
N102 Co2 N36 93.1(2) . . ?
N101 Co2 N36 171.8(2) . . ?
N93 Co2 N36 93.8(2) . . ?
N16 Co2 N36 81.3(2) . . ?
N102 Co2 N56 93.5(2) . . ?
N101 Co2 N56 92.2(2) . . ?
N93 Co2 N56 172.7(2) . . ?
N16 Co2 N56 82.0(2) . . ?
N36 Co2 N56 81.4(2) . . ?
N92 Co3 N103 91.9(2) . . ?
N92 Co3 N104 94.1(2) . . ?
N103 Co3 N104 92.3(2) . . ?
N92 Co3 N37 91.8(2) . . ?
N103 Co3 N37 91.9(2) . . ?
N104 Co3 N37 172.7(2) . . ?
N92 Co3 N57 171.8(2) . . ?
N103 Co3 N57 93.1(2) . . ?
N104 Co3 N57 92.3(2) . . ?
N37 Co3 N57 81.5(2) . . ?
N92 Co3 N17 92.5(2) . . ?
N103 Co3 N17 173.1(3) . . ?
N104 Co3 N17 92.6(2) . . ?
N37 Co3 N17 82.7(2) . . ?
N57 Co3 N17 81.9(2) . . ?
N111 Co4 N113 91.8(2) . . ?
N111 Co4 N114 93.0(2) . . ?
N113 Co4 N114 92.7(2) . . ?
N111 Co4 N18 91.1(2) . . ?
N113 Co4 N18 91.7(2) . . ?
N114 Co4 N18 173.8(2) . . ?
N111 Co4 N38 173.5(2) . . ?
N113 Co4 N38 91.0(2) . . ?
N114 Co4 N38 92.7(2) . . ?
N18 Co4 N38 82.9(2) . . ?
N111 Co4 N58 94.3(2) . . ?
N113 Co4 N58 171.3(2) . . ?
N114 Co4 N58 93.2(2) . . ?
N18 Co4 N58 81.9(2) . . ?
N38 Co4 N58 82.4(2) . . ?
N11 C11 C21 109.8(8) . . ?
C31 C21 C11 105.6(8) . . ?
N21 C31 C21 109.6(8) . . ?
C11 N11 N21 107.0(6) . . ?
C11 N11 Fe1 133.8(5) . . ?
N21 N11 Fe1 119.1(5) . . ?
C31 N21 N11 108.0(7) . . ?
C31 N21 B1 133.5(7) . . ?
N11 N21 B1 118.6(6) . . ?
N31 C41 C51 112.9(8) . . ?
C41 C51 C61 103.4(8) . . ?
N41 C61 C51 108.8(8) . . ?
C41 N31 N41 104.9(6) . . ?
C41 N31 Fe1 133.4(6) . . ?
N41 N31 Fe1 121.7(5) . . ?
C61 N41 N31 109.9(7) . . ?
C61 N41 B1 134.8(7) . . ?
N31 N41 B1 115.3(6) . . ?
N51 C71 C81 109.6(8) . . ?
C91 C81 C71 106.6(8) . . ?
C81 C91 N61 108.3(8) . . ?
C71 N51 N61 107.5(6) . . ?
C71 N51 Fe1 131.5(5) . . ?
N61 N51 Fe1 120.9(4) . . ?
N51 N61 C91 107.9(6) . . ?
N51 N61 B1 115.8(6) . . ?
C91 N61 B1 136.1(7) . . ?
N21 B1 N41 110.1(7) . . ?
N21 B1 N71 109.5(7) . . ?
N41 B1 N71 113.0(7) . . ?
N21 B1 N61 108.8(6) . . ?
N41 B1 N61 106.0(6) . . ?
N71 B1 N61 109.4(7) . . ?
C101 N71 N81 109.3(9) . . ?
C101 N71 B1 124.0(8) . . ?
N81 N71 B1 121.5(8) . . ?
C121 N81 N71 108.9(11) . . ?
N71 C101 C111 105.2(12) . . ?
C121 C111 C101 105.7(12) . . ?
N81 C121 C111 109.1(12) . . ?
N91 C131 Fe1 179.1(7) . . ?
C131 N91 Co1 177.1(6) . . ?
N101 C141 Fe1 178.9(6) . . ?
C141 N101 Co2 178.1(5) . . ?
N111 C151 Fe1 179.0(6) . . ?
C151 N111 Co4 178.2(6) . . ?
N12 C12 C22 107.8(8) . . ?
C32 C22 C12 105.2(8) . . ?
N22 C32 C22 110.3(8) . . ?
N22 N12 C12 107.5(6) . . ?
N22 N12 Fe2 121.4(5) . . ?
C12 N12 Fe2 131.0(6) . . ?
C32 N22 N12 109.2(7) . . ?
C32 N22 B2 132.9(7) . . ?
N12 N22 B2 117.8(6) . . ?
C52 C42 N32 108.8(7) . . ?
C42 C52 C62 106.7(8) . . ?
N42 C62 C52 108.5(8) . . ?
N42 N32 C42 107.7(6) . . ?
N42 N32 Fe2 121.1(4) . . ?
C42 N32 Fe2 131.1(5) . . ?
C62 N42 N32 108.2(6) . . ?
C62 N42 B2 133.9(7) . . ?
N32 N42 B2 117.9(6) . . ?
N52 C72 C82 111.4(9) . . ?
C72 C82 C92 102.1(10) . . ?
N62 C92 C82 109.2(10) . . ?
C72 N52 N62 107.6(6) . . ?
C72 N52 Fe2 131.7(6) . . ?
N62 N52 Fe2 120.7(5) . . ?
N52 N62 C92 109.7(7) . . ?
N52 N62 B2 118.7(6) . . ?
C92 N62 B2 131.5(8) . . ?
N72 B2 N7A 5.1(10) . . ?
N72 B2 N22 112.7(9) . . ?
N7A B2 N22 112.7(9) . . ?
N72 B2 N42 110.2(9) . . ?
N7A B2 N42 114.5(9) . . ?
N22 B2 N42 108.1(7) . . ?
N72 B2 N62 113.0(9) . . ?
N7A B2 N62 108.6(9) . . ?
N22 B2 N62 106.2(7) . . ?
N42 B2 N62 106.3(7) . . ?
N82 N72 C122 108.0 . . ?
N82 N72 B2 124.4(11) . . ?
C122 N72 B2 127.3(11) . . ?
C102 N82 N72 108.0 . . ?
N82 C102 C112 108.0 . . ?
C122 C112 C102 108.0 . . ?
C112 C122 N72 108.0 . . ?
C12A N7A N8A 108.0 . . ?
C12A N7A B2 125.4(11) . . ?
N8A N7A B2 126.4(11) . . ?
C10A N8A N7A 108.0 . . ?
N8A C10A C11A 108.0 . . ?
C10A C11A C12A 108.0 . . ?
N7A C12A C11A 108.0 . . ?
N92 C132 Fe2 177.5(7) . . ?
C132 N92 Co3 176.3(6) . . ?
N102 C142 Fe2 178.0(7) . . ?
C142 N102 Co2 177.6(6) . . ?
N112 C152 Fe2 179.4(7) . . ?
C152 N112 Co1 178.1(6) . . ?
N53 C13 C23 111.3(8) . . ?
C13 C23 C33 105.1(8) . . ?
N63 C33 C23 107.9(8) . . ?
N23 N13 C43 107.1(6) . . ?
N23 N13 Fe3 119.2(4) . . ?
C43 N13 Fe3 133.6(5) . . ?
N13 N23 C63 109.5(7) . . ?
N13 N23 B3 119.9(6) . . ?
C63 N23 B3 130.6(7) . . ?
N13 C43 C53 110.0(8) . . ?
C43 C53 C63 105.5(8) . . ?
N23 C63 C53 107.8(8) . . ?
C73 N33 N43 106.5(6) . . ?
C73 N33 Fe3 132.1(5) . . ?
N43 N33 Fe3 121.1(5) . . ?
C93 N43 N33 108.9(7) . . ?
C93 N43 B3 134.2(8) . . ?
N33 N43 B3 116.8(6) . . ?
N33 C73 C83 109.4(8) . . ?
C93 C83 C73 106.2(8) . . ?
N43 C93 C83 109.0(8) . . ?
C13 N53 N63 105.5(6) . . ?
C13 N53 Fe3 132.4(6) . . ?
N63 N53 Fe3 122.1(5) . . ?
C33 N63 N53 110.2(7) . . ?
C33 N63 B3 134.5(8) . . ?
N53 N63 B3 115.4(6) . . ?
N7B B3 N73 10.7(11) . . ?
N7B B3 N43 118.6(10) . . ?
N73 B3 N43 110.8(9) . . ?
N7B B3 N23 110.4(10) . . ?
N73 B3 N23 108.3(9) . . ?
N43 B3 N23 108.3(7) . . ?
N7B B3 N63 104.6(10) . . ?
N73 B3 N63 114.9(10) . . ?
N43 B3 N63 107.8(7) . . ?
N23 B3 N63 106.6(7) . . ?
C123 N73 N83 108.0 . . ?
C123 N73 B3 125.6(12) . . ?
N83 N73 B3 123.0(12) . . ?
N73 N83 C103 108.0 . . ?
N83 C103 C113 108.0 . . ?
C123 C113 C103 108.0 . . ?
C113 C123 N73 108.0 . . ?
N8B N7B C12B 108.0 . . ?
N8B N7B B3 119.2(12) . . ?
C12B N7B B3 131.5(12) . . ?
N7B N8B C10B 108.0 . . ?
N8B C10B C11B 108.0 . . ?
C12B C11B C10B 108.0 . . ?
N7B C12B C11B 108.0 . . ?
N93 C133 Fe3 178.8(6) . . ?
C133 N93 Co2 178.0(6) . . ?
N103 C143 Fe3 177.7(7) . . ?
C143 N103 Co3 178.7(6) . . ?
N113 C153 Fe3 178.2(6) . . ?
C153 N113 Co4 178.8(6) . . ?
N14 C14 C24 111.1(7) . . ?
C14 C24 C34 105.6(8) . . ?
N24 C34 C24 107.2(7) . . ?
C14 N14 N24 106.7(6) . . ?
C14 N14 Fe4 133.8(5) . . ?
N24 N14 Fe4 119.2(4) . . ?
N14 N24 C34 109.4(6) . . ?
N14 N24 B4 120.0(6) . . ?
C34 N24 B4 130.4(7) . . ?
N34 C44 C54 111.0(7) . . ?
C44 C54 C64 105.0(7) . . ?
N44 C64 C54 109.0(7) . . ?
C44 N34 N44 107.7(6) . . ?
C44 N34 Fe4 130.9(5) . . ?
N44 N34 Fe4 120.8(5) . . ?
N34 N44 C64 107.1(6) . . ?
N34 N44 B4 116.6(6) . . ?
C64 N44 B4 136.0(7) . . ?
C84 C74 N54 110.3(8) . . ?
C74 C84 C94 106.7(9) . . ?
N64 C94 C84 106.5(8) . . ?
N64 N54 C74 106.9(6) . . ?
N64 N54 Fe4 120.9(5) . . ?
C74 N54 Fe4 132.1(5) . . ?
N54 N64 C94 109.6(7) . . ?
N54 N64 B4 118.5(6) . . ?
C94 N64 B4 131.4(7) . . ?
N74 B4 N7C 17.6(9) . . ?
N74 B4 N64 104.4(9) . . ?
N7C B4 N64 120.1(9) . . ?
N74 B4 N44 113.7(9) . . ?
N7C B4 N44 112.6(9) . . ?
N64 B4 N44 106.0(7) . . ?
N74 B4 N24 116.9(9) . . ?
N7C B4 N24 102.1(8) . . ?
N64 B4 N24 108.5(6) . . ?
N44 B4 N24 106.8(7) . . ?
N84 N74 C124 108.0 . . ?
N84 N74 B4 117.1(11) . . ?
C124 N74 B4 129.6(11) . . ?
N74 N84 C104 108.0 . . ?
N84 C104 C114 108.0 . . ?
C124 C114 C104 108.0 . . ?
C114 C124 N74 108.0 . . ?
N8C N7C C12C 108.0 . . ?
N8C N7C B4 116.5(11) . . ?
C12C N7C B4 133.9(10) . . ?
N7C N8C C10C 108.0 . . ?
C11C C10C N8C 108.0 . . ?
C12C C11C C10C 108.0 . . ?
C11C C12C N7C 108.0 . . ?
N94 C134 Fe4 174.9(6) . . ?
C134 N94 Co1 179.8(8) . . ?
N104 C144 Fe4 177.9(7) . . ?
C144 N104 Co3 177.0(6) . . ?
N114 C154 Fe4 178.8(6) . . ?
C154 N114 Co4 178.4(6) . . ?
N15 C15 C25 111.0(9) . . ?
C15 C25 C35 107.7(9) . . ?
C25 C35 N25 106.2(9) . . ?
C15 N15 N25 105.6(7) . . ?
C15 N15 Co1 133.7(6) . . ?
N25 N15 Co1 120.7(5) . . ?
C35 N25 N15 109.5(7) . . ?
C35 N25 C105 130.5(8) . . ?
N15 N25 C105 119.5(6) . . ?
N35 C45 C55 111.4(8) . . ?
C65 C55 C45 105.6(8) . . ?
C55 C65 N45 108.1(8) . . ?
C45 N35 N45 105.3(7) . . ?
C45 N35 Co1 134.4(6) . . ?
N45 N35 Co1 120.2(5) . . ?
N35 N45 C65 109.6(7) . . ?
N35 N45 C105 120.3(6) . . ?
C65 N45 C105 130.1(8) . . ?
N55 C75 C85 109.6(9) . . ?
C75 C85 C95 106.5(9) . . ?
N65 C95 C85 105.8(9) . . ?
C75 N55 N65 105.3(6) . . ?
C75 N55 Co1 132.9(6) . . ?
N65 N55 Co1 121.0(4) . . ?
C95 N65 N55 112.5(7) . . ?
C95 N65 C105 128.6(8) . . ?
N55 N65 C105 118.6(6) . . ?
N25 C105 N45 109.2(6) . . ?
N25 C105 N65 108.6(6) . . ?
N45 C105 N65 109.2(6) . . ?
N25 C105 C115 107.3(7) . . ?
N45 C105 C115 110.4(7) . . ?
N65 C105 C115 112.0(7) . . ?
O1 C115 O1' 105.1(14) . . ?
O1 C115 C105 106.8(8) . . ?
O1' C115 C105 109.7(14) . . ?
N16 C16 C26 112.5(8) . . ?
C36 C26 C16 106.5(9) . . ?
C26 C36 N26 106.8(9) . . ?
C16 N16 N26 103.8(7) . . ?
C16 N16 Co2 134.6(6) . . ?
N26 N16 Co2 121.5(5) . . ?
C36 N26 N16 110.3(8) . . ?
C36 N26 C106 130.6(8) . . ?
N16 N26 C106 119.0(6) . . ?
N36 C46 C56 111.1(10) . . ?
C66 C56 C46 106.0(9) . . ?
C56 C66 N46 106.2(9) . . ?
C46 N36 N46 105.4(7) . . ?
C46 N36 Co2 133.7(7) . . ?
N46 N36 Co2 120.9(5) . . ?
N36 N46 C66 111.2(8) . . ?
N36 N46 C106 120.7(6) . . ?
C66 N46 C106 127.8(8) . . ?
N56 C76 C86 110.4(9) . . ?
C96 C86 C76 106.0(9) . . ?
C86 C96 N66 108.5(9) . . ?
N66 N56 C76 105.8(7) . . ?
N66 N56 Co2 121.3(5) . . ?
C76 N56 Co2 132.8(6) . . ?
N56 N66 C96 109.2(7) . . ?
N56 N66 C106 120.5(6) . . ?
C96 N66 C106 130.2(7) . . ?
N66 C106 N26 109.4(6) . . ?
N66 C106 N46 107.8(6) . . ?
N26 C106 N46 108.7(6) . . ?
N66 C106 C116 110.8(7) . . ?
N26 C106 C116 109.3(7) . . ?
N46 C106 C116 110.9(7) . . ?
O2 C116 O2' 104.6(19) . . ?
O2 C116 C106 112.1(9) . . ?
O2' C116 C106 107.2(19) . . ?
N17 C17 C27 107.3(10) . . ?
C37 C27 C17 107.5(10) . . ?
C27 C37 N27 108.6(10) . . ?
C17 N17 N27 108.8(7) . . ?
C17 N17 Co3 131.3(6) . . ?
N27 N17 Co3 119.7(5) . . ?
N17 N27 C37 107.8(8) . . ?
N17 N27 C107 120.6(6) . . ?
C37 N27 C107 131.5(8) . . ?
N37 C47 C57 107.8(8) . . ?
C67 C57 C47 107.4(8) . . ?
C57 C67 N47 108.9(8) . . ?
N47 N37 C47 104.8(6) . . ?
N47 N37 Co3 122.3(4) . . ?
C47 N37 Co3 132.1(6) . . ?
C67 N47 N37 111.0(6) . . ?
C67 N47 C107 130.9(7) . . ?
N37 N47 C107 118.0(6) . . ?
N57 C77 C87 111.5(9) . . ?
C97 C87 C77 105.3(9) . . ?
C87 C97 N67 108.1(9) . . ?
C77 N57 N67 104.1(7) . . ?
C77 N57 Co3 134.2(6) . . ?
N67 N57 Co3 121.2(4) . . ?
C97 N67 N57 111.0(7) . . ?
C97 N67 C107 130.1(7) . . ?
N57 N67 C107 118.9(6) . . ?
N47 C107 N27 110.9(7) . . ?
N47 C107 N67 108.8(6) . . ?
N27 C107 N67 107.6(6) . . ?
N47 C107 C117 108.3(7) . . ?
N27 C107 C117 110.6(7) . . ?
N67 C107 C117 110.5(7) . . ?
O3' C117 O3 117.9(16) . . ?
O3' C117 C107 106.4(16) . . ?
O3 C117 C107 107.2(8) . . ?
N18 C18 C28 109.7(8) . . ?
C38 C28 C18 108.2(8) . . ?
N28 C38 C28 105.6(8) . . ?
C18 N18 N28 104.9(6) . . ?
C18 N18 Co4 133.2(6) . . ?
N28 N18 Co4 121.5(4) . . ?
C38 N28 N18 111.5(6) . . ?
C38 N28 C108 130.1(7) . . ?
N18 N28 C108 118.2(5) . . ?
N38 C48 C58 109.8(8) . . ?
C68 C58 C48 105.7(8) . . ?
C58 C68 N48 107.8(8) . . ?
C48 N38 N48 106.8(6) . . ?
C48 N38 Co4 132.2(5) . . ?
N48 N38 Co4 121.0(4) . . ?
C68 N48 N38 109.8(6) . . ?
C68 N48 C108 130.9(7) . . ?
N38 N48 C108 119.2(6) . . ?
N58 C78 C88 113.0(8) . . ?
C78 C88 C98 105.3(8) . . ?
N68 C98 C88 106.5(8) . . ?
C78 N58 N68 105.0(7) . . ?
C78 N58 Co4 135.1(6) . . ?
N68 N58 Co4 119.8(5) . . ?
N58 N68 C98 110.2(6) . . ?
N58 N68 C108 120.2(6) . . ?
C98 N68 C108 129.4(7) . . ?
N48 C108 N68 109.6(6) . . ?
N48 C108 N28 109.7(6) . . ?
N68 C108 N28 109.0(6) . . ?
N48 C108 C118 108.2(6) . . ?
N68 C108 C118 110.8(6) . . ?
N28 C108 C118 109.5(6) . . ?
O4 C118 C108 108.5(7) . . ?
O5' Cl1 O8 98(3) . . ?
O5' Cl1 O7 121(3) . . ?
O8 Cl1 O7 106.9(8) . . ?
O5' Cl1 O7' 109(4) . . ?
O8 Cl1 O7' 124(2) . . ?
O7 Cl1 O7' 18(2) . . ?
O5' Cl1 O6' 105(3) . . ?
O8 Cl1 O6' 71.2(19) . . ?
O7 Cl1 O6' 133.4(19) . . ?
O7' Cl1 O6' 139(3) . . ?
O5' Cl1 O6 112(3) . . ?
O8 Cl1 O6 111.1(7) . . ?
O7 Cl1 O6 107.8(9) . . ?
O7' Cl1 O6 103(3) . . ?
O6' Cl1 O6 42.1(18) . . ?
O5' Cl1 O5 18(3) . . ?
O8 Cl1 O5 115.4(10) . . ?
O7 Cl1 O5 109.6(10) . . ?
O7' Cl1 O5 95(2) . . ?
O6' Cl1 O5 112.7(17) . . ?
O6 Cl1 O5 105.8(8) . . ?
O5' Cl1 O8' 80(3) . . ?
O8 Cl1 O8' 27.9(13) . . ?
O7 Cl1 O8' 98.2(14) . . ?
O7' Cl1 O8' 111(3) . . ?
O6' Cl1 O8' 96(2) . . ?
O6 Cl1 O8' 138.2(15) . . ?
O5 Cl1 O8' 95.2(16) . . ?
O11 Cl2 O12' 50.0(13) . . ?
O11 Cl2 O10' 136.5(14) . . ?
O12' Cl2 O10' 105.2(9) . . ?
O11 Cl2 O9' 108.6(15) . . ?
O12' Cl2 O9' 107.7(8) . . ?
O10' Cl2 O9' 113.5(10) . . ?
O11 Cl2 O11' 61.2(15) . . ?
O12' Cl2 O11' 106.7(7) . . ?
O10' Cl2 O11' 107.6(8) . . ?
O9' Cl2 O11' 115.5(8) . . ?
O11 Cl2 O10 138.9(18) . . ?
O12' Cl2 O10 129.4(13) . . ?
O10' Cl2 O10 26.8(11) . . ?
O9' Cl2 O10 108.9(14) . . ?
O11' Cl2 O10 87.6(13) . . ?
O11 Cl2 O12 94.4(18) . . ?
O12' Cl2 O12 45.3(11) . . ?
O10' Cl2 O12 64.7(12) . . ?
O9' Cl2 O12 105.5(12) . . ?
O11' Cl2 O12 137.0(11) . . ?
O10 Cl2 O12 91.5(16) . . ?
O11 Cl2 O9 113(2) . . ?
O12' Cl2 O9 124.0(16) . . ?
O10' Cl2 O9 110(2) . . ?
O9' Cl2 O9 17.2(17) . . ?
O11' Cl2 O9 102.5(16) . . ?
O10 Cl2 O9 98(2) . . ?
O12 Cl2 O9 120.2(18) . . ?
O15' Cl3 O13' 139(2) . . ?
O15' Cl3 O16 74.6(14) . . ?
O13' Cl3 O16 115(2) . . ?
O15' Cl3 O14 114.1(12) . . ?
O13' Cl3 O14 97.8(17) . . ?
O16 Cl3 O14 115.5(6) . . ?
O15' Cl3 O13 122.4(15) . . ?
O13' Cl3 O13 18(2) . . ?
O16 Cl3 O13 108.3(9) . . ?
O14 Cl3 O13 115.0(8) . . ?
O15' Cl3 O15 36.0(13) . . ?
O13' Cl3 O15 112(2) . . ?
O16 Cl3 O15 109.2(7) . . ?
O14 Cl3 O15 106.1(5) . . ?
O13 Cl3 O15 101.6(10) . . ?
O15' Cl3 O16' 103.8(15) . . ?
O13' Cl3 O16' 97(2) . . ?
O16 Cl3 O16' 29.9(8) . . ?
O14 Cl3 O16' 97.6(10) . . ?
O13 Cl3 O16' 97.6(12) . . ?
O15 Cl3 O16' 139.1(10) . . ?
O20' Cl4 O19 84.0(11) . . ?
O20' Cl4 O18 123.2(14) . . ?
O19 Cl4 O18 111.5(13) . . ?
O20' Cl4 O17 120.3(11) . . ?
O19 Cl4 O17 108.9(12) . . ?
O18 Cl4 O17 106.0(15) . . ?
O20' Cl4 O18' 108.3(16) . . ?
O19 Cl4 O18' 122.7(14) . . ?
O18 Cl4 O18' 18(2) . . ?
O17 Cl4 O18' 111.0(17) . . ?
O20' Cl4 O17' 104.5(14) . . ?
O19 Cl4 O17' 116.4(16) . . ?
O18 Cl4 O17' 114.1(18) . . ?
O17 Cl4 O17' 17.2(17) . . ?
O18' Cl4 O17' 113.8(19) . . ?
O20' Cl4 O20 31.6(9) . . ?
O19 Cl4 O20 115.4(10) . . ?
O18 Cl4 O20 105.3(12) . . ?
O17 Cl4 O20 109.3(10) . . ?
O18' Cl4 O20 87.6(14) . . ?
O17' Cl4 O20 92.2(14) . . ?
O20' Cl4 O19' 116.4(12) . . ?
O19 Cl4 O19' 33.8(8) . . ?
O18 Cl4 O19' 84.9(13) . . ?
O17 Cl4 O19' 98.1(12) . . ?
O18' Cl4 O19' 100.9(15) . . ?
O17' Cl4 O19' 113.2(16) . . ?
O20 Cl4 O19' 146.2(11) . . ?
C1S N1S C2S 124.4(10) . . ?
C1S N1S C3S 118.2(10) . . ?
C2S N1S C3S 117.4(10) . . ?
O1S C1S N1S 125.2(12) . . ?
C4S N2S C6S 122.3(13) . . ?
C4S N2S C5S 119.7(14) . . ?
C6S N2S C5S 117.9(12) . . ?
O2S C4S N2S 127.5(16) . . ?
C8S N3S C7S 125.6(18) . . ?
C8S N3S C9S 113.2(17) . . ?
C7S N3S C9S 118.3(17) . . ?
O3S C7S N3S 123(2) . . ?
C10S N4S C11S 114.9(13) . . ?
C10S N4S C12S 127.6(14) . . ?
C11S N4S C12S 117.2(14) . . ?
O4S C10S N4S 126.0(17) . . ?
C13S N5S C15S 117(2) . . ?
C13S N5S C14S 123(2) . . ?
C15S N5S C14S 118(2) . . ?
N5S C13S O5S 125(3) . . ?
C16S N6S C17S 135(2) . . ?
C16S N6S C18S 106.1(16) . . ?
C17S N6S C18S 107(2) . . ?
O6S C16S N6S 124(2) . . ?
C20S N7S C21S 125.8(19) . . ?
C20S N7S C19S 104.9(18) . . ?
C21S N7S C19S 126(2) . . ?
O7S C19S N7S 108(2) . . ?
C22S N8S C23S 124(2) . . ?
C22S N8S C24S 120(2) . . ?
C23S N8S C24S 115(2) . . ?
O8S C22S N8S 147(3) . . ?
O8S' C23S N8S 101(3) . . ?
C25S N9S C27S 132(2) . . ?
C25S N9S C26S 114(2) . . ?
C27S N9S C26S 113(2) . . ?
O9S C25S N9S 105(2) . . ?
C28S N10S C29S 101.9(19) . . ?
C28S N10S C30S 137(2) . . ?
C29S N10S C30S 120.5(19) . . ?
O10S C28S N10S 137(2) . . ?
C31S N11S C33S 136.7(15) . . ?
C31S N11S C32S 94.8(16) . . ?
C33S N11S C32S 121.4(16) . . ?
C31S N11S C32' 111.9(15) . . ?
C33S N11S C32' 103.6(15) . . ?
C32S N11S C32' 68.6(16) . . ?
O11S C31S N11S 135.1(16) . . ?
C34S N12S C35S 111.2(17) . . ?
C34S N12S C36S 103(2) . . ?
C35S N12S C36S 145(2) . . ?
O12S C34S N12S 116(3) . . ?
C37S N13S C39S 99(4) . . ?
C37S N13S C38S 167(5) . . ?
C39S N13S C38S 93(3) . . ?
O13S C37S N13S 151(6) . . ?
C40S N14S C41S 123.0(10) . . ?
C40S N14S C42S 118.5(9) . . ?
C41S N14S C42S 116.9(9) . . ?
O14S C40S N14S 130.5(14) . . ?
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
Fe1 C141 1.910(7) . ?
Fe1 C151 1.908(8) . ?
Fe1 C131 1.939(8) . ?
Fe1 N11 1.952(6) . ?
Fe1 N31 1.971(6) . ?
Fe1 N51 1.973(6) . ?
Fe2 C142 1.918(8) . ?
Fe2 C132 1.920(8) . ?
Fe2 C152 1.922(8) . ?
Fe2 N52 1.971(6) . ?
Fe2 N12 1.975(6) . ?
Fe2 N32 1.976(6) . ?
Fe4 C154 1.915(7) . ?
Fe4 C134 1.925(8) . ?
Fe4 C144 1.933(8) . ?
Fe4 N14 1.967(6) . ?
Fe4 N54 1.969(6) . ?
Fe4 N34 1.990(6) . ?
Fe3 C143 1.905(7) . ?
Fe3 C133 1.911(8) . ?
Fe3 C153 1.937(8) . ?
Fe3 N13 1.968(6) . ?
Fe3 N33 1.971(6) . ?
Fe3 N53 1.975(6) . ?
Co1 N112 2.043(7) . ?
Co1 N91 2.061(6) . ?
Co1 N94 2.066(7) . ?
Co1 N15 2.094(6) . ?
Co1 N35 2.097(6) . ?
Co1 N55 2.108(6) . ?
Co2 N102 2.058(6) . ?
Co2 N101 2.072(7) . ?
Co2 N93 2.093(7) . ?
Co2 N16 2.113(6) . ?
Co2 N36 2.113(6) . ?
Co2 N56 2.115(6) . ?
Co3 N92 2.058(7) . ?
Co3 N103 2.070(6) . ?
Co3 N104 2.074(6) . ?
Co3 N37 2.104(6) . ?
Co3 N57 2.112(6) . ?
Co3 N17 2.115(6) . ?
Co4 N111 2.049(7) . ?
Co4 N113 2.052(6) . ?
Co4 N114 2.057(6) . ?
Co4 N18 2.097(6) . ?
Co4 N38 2.103(6) . ?
Co4 N58 2.125(6) . ?
C11 N11 1.351(9) . ?
C11 C21 1.389(11) . ?
C21 C31 1.363(13) . ?
C31 N21 1.359(10) . ?
N11 N21 1.378(8) . ?
N21 B1 1.508(12) . ?
C41 N31 1.321(9) . ?
C41 C51 1.370(12) . ?
C51 C61 1.379(13) . ?
C61 N41 1.336(10) . ?
N31 N41 1.363(8) . ?
N41 B1 1.543(11) . ?
C71 N51 1.336(9) . ?
C71 C81 1.387(11) . ?
C81 C91 1.354(12) . ?
C91 N61 1.379(10) . ?
N51 N61 1.370(8) . ?
N61 B1 1.551(11) . ?
B1 N71 1.546(11) . ?
N71 C101 1.319(13) . ?
N71 N81 1.373(11) . ?
N81 C121 1.261(14) . ?
C101 C111 1.424(18) . ?
C111 C121 1.377(19) . ?
C131 N91 1.133(8) . ?
C141 N101 1.148(8) . ?
C151 N111 1.152(8) . ?
C12 N12 1.348(9) . ?
C12 C22 1.420(12) . ?
C22 C32 1.336(13) . ?
C32 N22 1.331(10) . ?
N12 N22 1.346(8) . ?
N22 B2 1.528(12) . ?
C42 C52 1.347(11) . ?
C42 N32 1.353(9) . ?
C52 C62 1.370(12) . ?
C62 N42 1.339(10) . ?
N32 N42 1.350(7) . ?
N42 B2 1.531(11) . ?
C72 N52 1.338(10) . ?
C72 C82 1.397(13) . ?
C82 C92 1.421(15) . ?
C92 N62 1.340(12) . ?
N52 N62 1.338(8) . ?
N62 B2 1.551(11) . ?
B2 N72 1.429(13) . ?
B2 N7A 1.491(14) . ?
N72 N82 1.4200 . ?
N72 C122 1.4200 . ?
N82 C102 1.4200 . ?
C102 C112 1.4200 . ?
C112 C122 1.4200 . ?
N7A C12A 1.4200 . ?
N7A N8A 1.4200 . ?
N8A C10A 1.4200 . ?
C10A C11A 1.4200 . ?
C11A C12A 1.4200 . ?
C132 N92 1.152(8) . ?
C142 N102 1.171(8) . ?
C152 N112 1.150(8) . ?
C13 N53 1.337(9) . ?
C13 C23 1.364(11) . ?
C23 C33 1.386(12) . ?
C33 N63 1.333(10) . ?
N13 N23 1.343(8) . ?
N13 C43 1.352(9) . ?
N23 C63 1.351(9) . ?
N23 B3 1.551(11) . ?
C43 C53 1.365(11) . ?
C53 C63 1.388(12) . ?
N33 C73 1.339(9) . ?
N33 N43 1.380(8) . ?
N43 C93 1.319(10) . ?
N43 B3 1.509(12) . ?
C73 C83 1.371(11) . ?
C83 C93 1.367(12) . ?
N53 N63 1.366(8) . ?
N63 B3 1.568(12) . ?
B3 N7B 1.460(15) . ?
B3 N73 1.497(15) . ?
N73 C123 1.4200 . ?
N73 N83 1.4200 . ?
N83 C103 1.4200 . ?
C103 C113 1.4200 . ?
C113 C123 1.4200 . ?
N7B N8B 1.4200 . ?
N7B C12B 1.4200 . ?
N8B C10B 1.4200 . ?
C10B C11B 1.4200 . ?
C11B C12B 1.4200 . ?
C133 N93 1.147(8) . ?
C143 N103 1.144(8) . ?
C153 N113 1.148(8) . ?
C14 N14 1.313(9) . ?
C14 C24 1.364(11) . ?
C24 C34 1.364(12) . ?
C34 N24 1.357(10) . ?
N14 N24 1.344(7) . ?
N24 B4 1.545(11) . ?
C44 N34 1.335(9) . ?
C44 C54 1.365(11) . ?
C54 C64 1.384(12) . ?
C64 N44 1.370(9) . ?
N34 N44 1.371(8) . ?
N44 B4 1.546(11) . ?
C74 C84 1.347(12) . ?
C74 N54 1.360(9) . ?
C84 C94 1.401(14) . ?
C94 N64 1.370(10) . ?
N54 N64 1.352(8) . ?
N64 B4 1.503(12) . ?
B4 N74 1.456(15) . ?
B4 N7C 1.501(14) . ?
N74 N84 1.4200 . ?
N74 C124 1.4200 . ?
N84 C104 1.4200 . ?
C104 C114 1.4200 . ?
C114 C124 1.4200 . ?
N7C N8C 1.4200 . ?
N7C C12C 1.4200 . ?
N8C C10C 1.4200 . ?
C10C C11C 1.4200 . ?
C11C C12C 1.4200 . ?
C134 N94 1.151(8) . ?
C144 N104 1.136(8) . ?
C154 N114 1.148(8) . ?
C15 N15 1.316(9) . ?
C15 C25 1.342(12) . ?
C25 C35 1.352(13) . ?
C35 N25 1.355(10) . ?
N15 N25 1.368(8) . ?
N25 C105 1.444(10) . ?
C45 N35 1.332(10) . ?
C45 C55 1.371(12) . ?
C55 C65 1.342(12) . ?
C65 N45 1.363(10) . ?
N35 N45 1.353(8) . ?
N45 C105 1.464(10) . ?
C75 N55 1.332(9) . ?
C75 C85 1.382(13) . ?
C85 C95 1.392(14) . ?
C95 N65 1.312(10) . ?
N55 N65 1.365(8) . ?
N65 C105 1.463(9) . ?
C105 C115 1.552(11) . ?
C115 O1 1.407(13) . ?
C115 O1' 1.46(3) . ?
C16 N16 1.310(10) . ?
C16 C26 1.362(12) . ?
C26 C36 1.329(13) . ?
C36 N26 1.362(10) . ?
N16 N26 1.369(8) . ?
N26 C106 1.453(10) . ?
C46 N36 1.306(10) . ?
C46 C56 1.380(13) . ?
C56 C66 1.346(14) . ?
C66 N46 1.353(11) . ?
N36 N46 1.338(8) . ?
N46 C106 1.477(10) . ?
C76 N56 1.359(10) . ?
C76 C86 1.373(13) . ?
C86 C96 1.341(13) . ?
C96 N66 1.376(11) . ?
N56 N66 1.344(8) . ?
N66 C106 1.441(10) . ?
C106 C116 1.515(11) . ?
C116 O2 1.402(13) . ?
C116 O2' 1.48(5) . ?
C17 N17 1.305(10) . ?
C17 C27 1.420(15) . ?
C27 C37 1.300(16) . ?
C37 N27 1.366(11) . ?
N17 N27 1.357(9) . ?
N27 C107 1.459(10) . ?
C47 N37 1.364(10) . ?
C47 C57 1.439(12) . ?
C57 C67 1.289(12) . ?
C67 N47 1.358(10) . ?
N37 N47 1.365(8) . ?
N47 C107 1.436(9) . ?
C77 N57 1.322(10) . ?
C77 C87 1.381(13) . ?
C87 C97 1.325(13) . ?
C97 N67 1.340(11) . ?
N57 N67 1.348(8) . ?
N67 C107 1.491(9) . ?
C107 C117 1.524(11) . ?
C117 O3' 1.48(4) . ?
C117 O3 1.489(12) . ?
C18 N18 1.307(9) . ?
C18 C28 1.362(12) . ?
C28 C38 1.335(12) . ?
C38 N28 1.323(10) . ?
N18 N28 1.363(8) . ?
N28 C108 1.484(9) . ?
C48 N38 1.309(9) . ?
C48 C58 1.420(12) . ?
C58 C68 1.345(12) . ?
C68 N48 1.360(10) . ?
N38 N48 1.363(8) . ?
N48 C108 1.445(9) . ?
C78 N58 1.314(9) . ?
C78 C88 1.354(12) . ?
C88 C98 1.376(12) . ?
C98 N68 1.364(10) . ?
N58 N68 1.358(8) . ?
N68 C108 1.447(9) . ?
C108 C118 1.556(10) . ?
C118 O4 1.413(10) . ?
Cl1 O5' 1.32(7) . ?
Cl1 O8 1.334(13) . ?
Cl1 O7 1.430(19) . ?
Cl1 O7' 1.44(7) . ?
Cl1 O6' 1.44(4) . ?
Cl1 O6 1.455(9) . ?
Cl1 O5 1.475(16) . ?
Cl1 O8' 1.70(4) . ?
Cl2 O11 1.37(3) . ?
Cl2 O12' 1.401(11) . ?
Cl2 O10' 1.415(16) . ?
Cl2 O9' 1.427(19) . ?
Cl2 O11' 1.455(9) . ?
Cl2 O10 1.48(3) . ?
Cl2 O12 1.49(3) . ?
Cl2 O9 1.52(5) . ?
Cl3 O15' 1.32(3) . ?
Cl3 O13' 1.33(5) . ?
Cl3 O16 1.355(11) . ?
Cl3 O14 1.409(7) . ?
Cl3 O13 1.46(2) . ?
Cl3 O15 1.518(11) . ?
Cl3 O16' 1.66(3) . ?
Cl4 O20' 1.34(2) . ?
Cl4 O19 1.394(15) . ?
Cl4 O18 1.41(3) . ?
Cl4 O17 1.42(2) . ?
Cl4 O18' 1.43(3) . ?
Cl4 O17' 1.46(4) . ?
Cl4 O20 1.509(18) . ?
Cl4 O19' 1.54(2) . ?
O1S C1S 1.236(12) . ?
N1S C1S 1.292(12) . ?
N1S C2S 1.433(12) . ?
N1S C3S 1.470(13) . ?
O2S C4S 1.187(13) . ?
N2S C4S 1.325(15) . ?
N2S C6S 1.457(16) . ?
N2S C5S 1.463(15) . ?
O3S C7S 1.176(17) . ?
N3S C8S 1.43(2) . ?
N3S C7S 1.44(2) . ?
N3S C9S 1.462(19) . ?
O4S C10S 1.215(9) . ?
N4S C10S 1.349(18) . ?
N4S C11S 1.404(15) . ?
N4S C12S 1.431(17) . ?
O5S C13S 1.288(10) . ?
N5S C13S 1.28(2) . ?
N5S C15S 1.36(2) . ?
N5S C14S 1.42(2) . ?
O6S C16S 1.269(10) . ?
N6S C16S 1.31(2) . ?
N6S C17S 1.34(2) . ?
N6S C18S 1.79(3) . ?
O7S C19S 1.293(9) . ?
N7S C20S 1.38(2) . ?
N7S C21S 1.38(2) . ?
N7S C19S 1.40(2) . ?
O8S C22S 1.25(2) . ?
O8S' C23S 1.35(4) . ?
N8S C22S 1.35(2) . ?
N8S C23S 1.39(2) . ?
N8S C24S 1.43(2) . ?
O9S C25S 1.314(10) . ?
N9S C25S 1.360(10) . ?
N9S C27S 1.42(2) . ?
N9S C26S 1.52(2) . ?
O10S C28S 1.323(9) . ?
N10S C28S 1.391(9) . ?
N10S C29S 1.40(2) . ?
N10S C30S 1.44(2) . ?
O11S C31S 1.215(9) . ?
N11S C31S 1.323(9) . ?
N11S C33S 1.391(16) . ?
N11S C32S 1.48(3) . ?
N11S C32' 1.56(3) . ?
O12S C34S 1.263(10) . ?
N12S C34S 1.372(10) . ?
N12S C35S 1.63(3) . ?
N12S C36S 1.62(3) . ?
O13S C37S 1.280(10) . ?
N13S C37S 1.389(10) . ?
N13S C39S 1.558(10) . ?
N13S C38S 1.558(10) . ?
O14S C40S 1.306(10) . ?
N14S C40S 1.405(9) . ?
N14S C41S 1.450(9) . ?
N14S C42S 1.474(9) . ?
