#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:59:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178763 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/17/4101740.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_4101740
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                 102.3652(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.0653(3)
_cell_length_b                   23.4624(3)
_cell_length_c                   34.8074(6)
_cell_measurement_reflns_used    32167
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_cell_volume                     19995.1(5)
_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      90(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            62911
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.7802
_exptl_absorpt_correction_T_min  0.7159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.423
_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         1.233
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2868
_refine_ls_number_reflns         34625
_refine_ls_number_restraints     1386
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1762
_refine_ls_R_factor_gt           0.0934
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1100P)²+121.1384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2346
_refine_ls_wR_factor_ref         0.2773
_reflns_number_gt                18693
_reflns_number_total             34625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0757632si20070801_012235.cif
_cod_data_source_block           k06018
_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               4101740
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 0.35991(4) 0.54273(5) 0.17781(3) 0.0325(3) Uani 1 1 d . A .
Fe2 Fe 0.27281(4) 0.47512(5) 0.35114(3) 0.0293(3) Uani 1 1 d . B .
Fe3 Fe 0.08176(4) 0.57837(5) 0.18552(3) 0.0338(3) Uani 1 1 d . C .
Fe4 Fe 0.28280(4) 0.76066(6) 0.29299(3) 0.0349(3) Uani 1 1 d . D .
Co1 Co 0.21569(4) 0.41947(5) 0.21071(3) 0.0295(3) Uani 1 1 d . . .
Co2 Co 0.41572(4) 0.60068(5) 0.31781(3) 0.0318(3) Uani 1 1 d . . .
Co3 Co 0.22700(4) 0.70223(5) 0.15347(3) 0.0338(3) Uani 1 1 d . . .
Co4 Co 0.14032(4) 0.63391(5) 0.32545(3) 0.0286(3) Uani 1 1 d . . .
B1 B 0.4360(4) 0.5066(5) 0.1211(3) 0.039(2) Uani 1 1 d . . .
B2 B 0.2904(4) 0.3936(5) 0.4233(3) 0.046(3) Uani 1 1 d . . .
B3 B -0.0412(4) 0.5697(5) 0.1414(3) 0.045(3) Uani 1 1 d . . .
B4 B 0.3037(5) 0.8879(5) 0.3202(3) 0.056(3) Uani 1 1 d . . .
O1 O 0.2149(3) 0.2236(3) 0.1401(2) 0.074(2) Uani 1 1 d . . .
H1A H 0.2081 0.1903 0.1316 0.111 Uiso 1 1 calc R . .
O2 O 0.6284(3) 0.5945(4) 0.3698(2) 0.090(3) Uani 1 1 d . . .
H2A H 0.6604 0.5973 0.3833 0.135 Uiso 1 1 calc R . .
O3 O 0.1557(4) 0.8228(4) 0.0285(2) 0.087(3) Uani 1 1 d . . .
H3A H 0.1517 0.8451 0.0092 0.130 Uiso 1 1 calc R . .
O4 O 0.0301(2) 0.6503(3) 0.43588(17) 0.0574(18) Uani 1 1 d . . .
H4A H 0.0090 0.6599 0.4505 0.086 Uiso 1 1 calc R . .
C11 C 0.2882(3) 0.5093(4) 0.0981(2) 0.039(2) Uani 1 1 d . A .
H11A H 0.2543 0.5165 0.1053 0.047 Uiso 1 1 calc R . .
C21 C 0.2944(4) 0.4891(5) 0.0625(3) 0.055(3) Uani 1 1 d . A .
H21A H 0.2658 0.4800 0.0407 0.066 Uiso 1 1 calc R . .
C31 C 0.3481(4) 0.4845(4) 0.0640(2) 0.050(2) Uani 1 1 d . . .
H31A H 0.3642 0.4710 0.0434 0.060 Uiso 1 1 calc R A .
N11 N 0.3384(2) 0.5172(3) 0.12144(18) 0.0332(16) Uani 1 1 d . . .
N21 N 0.3755(3) 0.5024(3) 0.09981(18) 0.0384(17) Uani 1 1 d . A .
C41 C 0.4247(3) 0.4358(4) 0.2117(2) 0.039(2) Uani 1 1 d . A .
H41A H 0.4095 0.4322 0.2344 0.047 Uiso 1 1 calc R . .
C51 C 0.4615(4) 0.3981(4) 0.2016(3) 0.053(3) Uani 1 1 d . A .
H51A H 0.4763 0.3647 0.2153 0.064 Uiso 1 1 calc R . .
C61 C 0.4721(3) 0.4194(4) 0.1672(3) 0.048(2) Uani 1 1 d . . .
H61A H 0.4961 0.4027 0.1526 0.057 Uiso 1 1 calc R A .
N31 N 0.4132(2) 0.4782(3) 0.18553(18) 0.0361(17) Uani 1 1 d . . .
N41 N 0.4434(3) 0.4672(3) 0.15748(19) 0.0408(18) Uani 1 1 d . A .
C71 C 0.4322(4) 0.6435(4) 0.1668(3) 0.056(3) Uani 1 1 d . A .
H71A H 0.4189 0.6687 0.1840 0.067 Uiso 1 1 calc R . .
C81 C 0.4706(5) 0.6578(5) 0.1449(4) 0.084(4) Uani 1 1 d . A .
H81A H 0.4878 0.6937 0.1437 0.101 Uiso 1 1 calc R . .
C91 C 0.4780(4) 0.6091(5) 0.1256(3) 0.074(4) Uani 1 1 d . . .
H91A H 0.5019 0.6046 0.1079 0.089 Uiso 1 1 calc R A .
N51 N 0.4168(2) 0.5897(3) 0.16045(19) 0.0379(17) Uani 1 1 d . . .
N61 N 0.4460(3) 0.5684(3) 0.13558(19) 0.0431(18) Uani 1 1 d . A .
N71 N 0.4718(7) 0.4946(8) 0.0929(5) 0.059(3) Uani 0.408(10) 1 d PGU A 1
N81 N 0.5267(7) 0.5104(7) 0.0936(6) 0.070(3) Uani 0.408(10) 1 d PGU A 1
C101 C 0.5466(6) 0.4746(9) 0.0669(6) 0.072(3) Uani 0.408(10) 1 d PGU A 1
H10A H 0.5821 0.4758 0.0614 0.086 Uiso 0.408(10) 1 calc PR A 1
C111 C 0.5040(7) 0.4366(9) 0.0498(5) 0.067(3) Uani 0.408(10) 1 d PGU A 1
H11B H 0.5061 0.4079 0.0309 0.081 Uiso 0.408(10) 1 calc PR A 1
C121 C 0.4578(6) 0.4489(9) 0.0659(5) 0.063(3) Uani 0.408(10) 1 d PGU A 1
H12A H 0.4236 0.4299 0.0596 0.075 Uiso 0.408(10) 1 calc PR A 1
N7A N 0.4753(4) 0.4879(6) 0.0983(3) 0.056(2) Uani 0.592(10) 1 d PGU A 2
N8A N 0.5327(5) 0.4831(7) 0.1120(3) 0.071(3) Uani 0.592(10) 1 d PGU A 2
C10A C 0.5570(4) 0.4812(7) 0.0787(3) 0.074(3) Uani 0.592(10) 1 d PGU A 2
H10B H 0.5949 0.4780 0.0793 0.089 Uiso 0.592(10) 1 calc PR A 2
C11A C 0.5146(5) 0.4849(7) 0.0444(3) 0.072(3) Uani 0.592(10) 1 d PGU A 2
H11C H 0.5192 0.4846 0.0181 0.087 Uiso 0.592(10) 1 calc PR A 2
C12A C 0.4641(4) 0.4890(7) 0.0566(3) 0.061(3) Uani 0.592(10) 1 d PGU A 2
H12B H 0.4290 0.4920 0.0397 0.074 Uiso 0.592(10) 1 calc PR A 2
C131 C 0.3047(3) 0.4953(4) 0.1911(2) 0.0316(19) Uani 1 1 d . . .
N91 N 0.2710(3) 0.4668(3) 0.19855(18) 0.0322(16) Uani 1 1 d . A .
C141 C 0.3822(3) 0.5654(4) 0.2314(2) 0.0333(19) Uani 1 1 d . . .
N101 N 0.3963(2) 0.5782(3) 0.26405(19) 0.0326(16) Uani 1 1 d . A .
C151 C 0.3086(3) 0.6034(4) 0.1684(2) 0.0319(19) Uani 1 1 d . . .
N111 N 0.2769(3) 0.6399(3) 0.16211(18) 0.0338(16) Uani 1 1 d . A .
C12 C 0.3065(4) 0.5452(4) 0.4263(2) 0.044(2) Uani 1 1 d . B .
H12C H 0.3055 0.5812 0.4137 0.053 Uiso 1 1 calc R . .
C22 C 0.3194(5) 0.5368(5) 0.4662(3) 0.072(4) Uani 1 1 d . B .
H22A H 0.3292 0.5651 0.4860 0.086 Uiso 1 1 calc R . .
C32 C 0.3152(5) 0.4803(5) 0.4714(3) 0.076(4) Uani 1 1 d . . .
H32A H 0.3209 0.4616 0.4962 0.091 Uiso 1 1 calc R B .
N12 N 0.2958(2) 0.4958(3) 0.40782(18) 0.0352(17) Uani 1 1 d . . .
N22 N 0.3017(3) 0.4546(3) 0.43642(18) 0.0409(18) Uani 1 1 d . B .
C42 C 0.3591(3) 0.3867(4) 0.3419(3) 0.046(2) Uani 1 1 d . B .
H42A H 0.3664 0.4012 0.3181 0.055 Uiso 1 1 calc R . .
C52 C 0.3819(4) 0.3386(5) 0.3609(3) 0.062(3) Uani 1 1 d . B .
H52A H 0.4073 0.3141 0.3525 0.075 Uiso 1 1 calc R . .
C62 C 0.3612(4) 0.3324(5) 0.3940(3) 0.061(3) Uani 1 1 d . . .
H62A H 0.3694 0.3027 0.4129 0.074 Uiso 1 1 calc R B .
N32 N 0.3249(2) 0.4102(3) 0.36224(18) 0.0337(16) Uani 1 1 d . . .
N42 N 0.3272(3) 0.3765(3) 0.39441(19) 0.0418(18) Uani 1 1 d . B .
C72 C 0.1648(3) 0.4137(4) 0.3522(3) 0.044(2) Uani 1 1 d . B .
H72A H 0.1445 0.4315 0.3291 0.052 Uiso 1 1 calc R . .
C82 C 0.1443(4) 0.3742(5) 0.3743(3) 0.064(3) Uani 1 1 d . B .
H82A H 0.1078 0.3605 0.3699 0.077 Uiso 1 1 calc R . .
C92 C 0.1861(4) 0.3589(5) 0.4035(3) 0.059(3) Uani 1 1 d . . .
H92A H 0.1846 0.3316 0.4234 0.070 Uiso 1 1 calc R B .
N52 N 0.2177(2) 0.4234(3) 0.36795(18) 0.0344(16) Uani 1 1 d . . .
N62 N 0.2309(3) 0.3890(3) 0.39961(19) 0.0411(18) Uani 1 1 d . B .
N72 N 0.2999(6) 0.3548(5) 0.4572(3) 0.058(2) Uani 0.552(8) 1 d PGU B 1
N82 N 0.3458(5) 0.3534(5) 0.4892(3) 0.066(3) Uani 0.552(8) 1 d PGU B 1
C102 C 0.3515(5) 0.2969(5) 0.5040(3) 0.070(3) Uani 0.552(8) 1 d PGU B 1
H10C H 0.3788 0.2837 0.5255 0.084 Uiso 0.552(8) 1 calc PR B 1
C112 C 0.3091(6) 0.2633(4) 0.4812(4) 0.070(4) Uani 0.552(8) 1 d PGU B 1
H11D H 0.3032 0.2239 0.4847 0.083 Uiso 0.552(8) 1 calc PR B 1
C122 C 0.2772(5) 0.2992(6) 0.4522(3) 0.061(3) Uani 0.552(8) 1 d PGU B 1
H12D H 0.2462 0.2879 0.4330 0.073 Uiso 0.552(8) 1 calc PR B 1
N7B N 0.3028(7) 0.3530(7) 0.4589(3) 0.058(3) Uani 0.448(8) 1 d PGU B 2
N8B N 0.3537(6) 0.3263(7) 0.4746(4) 0.065(3) Uani 0.448(8) 1 d PGU B 2
C10B C 0.3545(6) 0.3110(7) 0.5142(4) 0.070(3) Uani 0.448(8) 1 d PGU B 2
H10D H 0.3836 0.2925 0.5317 0.083 Uiso 0.448(8) 1 calc PR B 2
C11B C 0.3041(7) 0.3282(8) 0.5230(4) 0.070(3) Uani 0.448(8) 1 d PGU B 2
H11E H 0.2936 0.3232 0.5474 0.083 Uiso 0.448(8) 1 calc PR B 2
C12B C 0.2722(6) 0.3541(7) 0.4888(5) 0.066(3) Uani 0.448(8) 1 d PGU B 2
H12E H 0.2366 0.3695 0.4864 0.080 Uiso 0.448(8) 1 calc PR B 2
C132 C 0.2499(3) 0.4533(4) 0.2974(2) 0.0328(19) Uani 1 1 d . . .
N92 N 0.2368(2) 0.4395(3) 0.26502(18) 0.0283(15) Uani 1 1 d . B .
C142 C 0.3266(3) 0.5231(4) 0.3377(2) 0.0312(19) Uani 1 1 d . . .
N102 N 0.3604(2) 0.5521(3) 0.33024(17) 0.0338(16) Uani 1 1 d . B .
C152 C 0.2219(3) 0.5354(4) 0.3417(2) 0.0294(19) Uani 1 1 d . . .
N112 N 0.1902(2) 0.5714(3) 0.33600(17) 0.0291(15) Uani 1 1 d . B .
C13 C 0.0279(3) 0.4809(4) 0.2218(2) 0.039(2) Uani 1 1 d . C .
H13A H 0.0589 0.4705 0.2414 0.047 Uiso 1 1 calc R . .
C23 C -0.0213(4) 0.4525(4) 0.2147(3) 0.052(3) Uani 1 1 d . C .
H23A H -0.0302 0.4195 0.2279 0.062 Uiso 1 1 calc R . .
C33 C -0.0549(4) 0.4817(4) 0.1844(3) 0.049(3) Uani 1 1 d . . .
H33A H -0.0917 0.4725 0.1728 0.059 Uiso 1 1 calc R C .
N13 N 0.0263(2) 0.5252(3) 0.19732(18) 0.0345(17) Uani 1 1 d . . .
N23 N -0.0260(3) 0.5259(3) 0.17422(18) 0.0396(18) Uani 1 1 d . C .
C43 C 0.0765(4) 0.5550(4) 0.0982(2) 0.043(2) Uani 1 1 d . C .
H43A H 0.1149 0.5534 0.1004 0.052 Uiso 1 1 calc R . .
C53 C 0.0382(4) 0.5524(5) 0.0629(3) 0.058(3) Uani 1 1 d . C .
H53A H 0.0449 0.5476 0.0373 0.069 Uiso 1 1 calc R . .
C63 C -0.0110(4) 0.5581(5) 0.0731(3) 0.059(3) Uani 1 1 d . . .
H63A H -0.0453 0.5597 0.0552 0.071 Uiso 1 1 calc R C .
N33 N 0.0521(3) 0.5602(3) 0.12827(18) 0.0373(17) Uani 1 1 d . . .
N43 N -0.0035(3) 0.5613(3) 0.11244(18) 0.0430(19) Uani 1 1 d . C .
C73 C 0.0276(4) 0.6950(4) 0.1868(2) 0.048(2) Uani 1 1 d . C .
H73A H 0.0595 0.7141 0.2004 0.058 Uiso 1 1 calc R . .
C83 C -0.0234(5) 0.7217(5) 0.1734(3) 0.066(3) Uani 1 1 d . C .
H83A H -0.0327 0.7605 0.1759 0.079 Uiso 1 1 calc R . .
C93 C -0.0564(4) 0.6782(5) 0.1558(3) 0.064(3) Uani 1 1 d . . .
H93A H -0.0939 0.6820 0.1434 0.076 Uiso 1 1 calc R C .
N53 N 0.0255(3) 0.6400(3) 0.17804(18) 0.0409(18) Uani 1 1 d . . .
N63 N -0.0276(3) 0.6293(3) 0.15896(19) 0.0461(19) Uani 1 1 d . C .
N73 N -0.0984(4) 0.5606(9) 0.1233(5) 0.064(3) Uani 0.72(2) 1 d PGU C 1
N83 N -0.1241(4) 0.5194(8) 0.0955(4) 0.076(4) Uani 0.72(2) 1 d PGU C 1
C103 C -0.1792(4) 0.5140(8) 0.0991(3) 0.069(4) Uani 0.72(2) 1 d PGU C 1
H10E H -0.2059 0.4894 0.0841 0.083 Uiso 0.72(2) 1 calc PR C 1
C113 C -0.1877(4) 0.5518(8) 0.1291(3) 0.068(4) Uani 0.72(2) 1 d PGU C 1
H11F H -0.2209 0.5570 0.1377 0.081 Uiso 0.72(2) 1 calc PR C 1
C123 C -0.1377(5) 0.5806(8) 0.1441(4) 0.060(4) Uani 0.72(2) 1 d PGU C 1
H12F H -0.1316 0.6084 0.1644 0.071 Uiso 0.72(2) 1 calc PR C 1
N7C N -0.1024(11) 0.571(2) 0.1253(15) 0.065(4) Uani 0.28(2) 1 d PGU C 2
N8C N -0.1332(13) 0.5390(18) 0.0934(11) 0.071(4) Uani 0.28(2) 1 d PGU C 2
C10C C -0.1894(12) 0.549(2) 0.0922(9) 0.069(4) Uani 0.28(2) 1 d PGU C 2
H10F H -0.2192 0.5328 0.0737 0.083 Uiso 0.28(2) 1 calc PR C 2
C11C C -0.1934(13) 0.586(2) 0.1235(9) 0.067(4) Uani 0.28(2) 1 d PGU C 2
H11G H -0.2263 0.5999 0.1296 0.081 Uiso 0.28(2) 1 calc PR C 2
C12C C -0.1396(15) 0.5998(19) 0.1439(12) 0.064(4) Uani 0.28(2) 1 d PGU C 2
H12G H -0.1302 0.6241 0.1662 0.077 Uiso 0.28(2) 1 calc PR C 2
C133 C 0.1343(3) 0.5176(4) 0.1938(2) 0.033(2) Uani 1 1 d . . .
N93 N 0.1646(3) 0.4799(3) 0.20028(18) 0.0325(16) Uani 1 1 d . C .
C143 C 0.1358(3) 0.6279(4) 0.1724(2) 0.038(2) Uani 1 1 d . . .
N103 N 0.1693(3) 0.6568(3) 0.16469(17) 0.0363(17) Uani 1 1 d . C .
C153 C 0.1053(3) 0.5988(3) 0.2392(2) 0.0300(18) Uani 1 1 d . . .
N113 N 0.1176(2) 0.6116(3) 0.27160(17) 0.0292(15) Uani 1 1 d . C .
C14 C 0.1768(3) 0.8279(5) 0.2647(2) 0.048(2) Uani 1 1 d . D .
H14A H 0.1558 0.7971 0.2517 0.058 Uiso 1 1 calc R . .
C24 C 0.1573(5) 0.8831(6) 0.2674(3) 0.069(3) Uani 1 1 d . D .
H24A H 0.1214 0.8966 0.2570 0.083 Uiso 1 1 calc R . .
C34 C 0.2005(5) 0.9140(5) 0.2881(3) 0.068(3) Uani 1 1 d . . .
H34A H 0.2001 0.9532 0.2949 0.081 Uiso 1 1 calc R D .
N14 N 0.2294(3) 0.8248(3) 0.28325(19) 0.0426(18) Uani 1 1 d . . .
N24 N 0.2434(3) 0.8785(4) 0.2969(2) 0.050(2) Uani 1 1 d . D .
C44 C 0.3753(3) 0.8082(4) 0.2582(2) 0.040(2) Uani 1 1 d . D .
H44A H 0.3809 0.7745 0.2446 0.048 Uiso 1 1 calc R . .
C54 C 0.4048(4) 0.8582(5) 0.2583(3) 0.062(3) Uani 1 1 d . D .
H54A H 0.4342 0.8651 0.2456 0.074 Uiso 1 1 calc R . .
C64 C 0.3820(4) 0.8959(5) 0.2808(3) 0.067(3) Uani 1 1 d . . .
H64A H 0.3930 0.9343 0.2862 0.081 Uiso 1 1 calc R D .
N34 N 0.3380(3) 0.8143(3) 0.27988(18) 0.0386(17) Uani 1 1 d . . .
N44 N 0.3418(3) 0.8692(3) 0.2938(2) 0.048(2) Uani 1 1 d . D .
C74 C 0.3133(3) 0.7645(4) 0.3824(2) 0.045(2) Uani 1 1 d . D .
H74A H 0.3103 0.7245 0.3856 0.054 Uiso 1 1 calc R . .
C84 C 0.3280(5) 0.8028(6) 0.4137(3) 0.079(4) Uani 1 1 d . D .
H84A H 0.3368 0.7949 0.4411 0.095 Uiso 1 1 calc R . .
C94 C 0.3266(5) 0.8545(6) 0.3950(3) 0.087(4) Uani 1 1 d . . .
H94A H 0.3347 0.8901 0.4079 0.105 Uiso 1 1 calc R D .
N54 N 0.3042(3) 0.7901(3) 0.34798(18) 0.0377(17) Uani 1 1 d . . .
N64 N 0.3121(3) 0.8476(4) 0.3556(2) 0.054(2) Uani 1 1 d . D .
N74 N 0.3048(8) 0.9518(7) 0.3243(6) 0.068(3) Uani 0.392(10) 1 d PGU D 1
N84 N 0.3421(8) 0.9793(9) 0.3552(5) 0.078(3) Uani 0.392(10) 1 d PGU D 1
C104 C 0.3422(8) 1.0383(8) 0.3461(6) 0.076(4) Uani 0.392(10) 1 d PGU D 1
H10G H 0.3635 1.0668 0.3618 0.091 Uiso 0.392(10) 1 calc PR D 1
C114 C 0.3051(9) 1.0472(8) 0.3097(6) 0.073(3) Uani 0.392(10) 1 d PGU D 1
H11H H 0.2971 1.0828 0.2966 0.087 Uiso 0.392(10) 1 calc PR D 1
C124 C 0.2820(8) 0.9937(9) 0.2961(5) 0.066(3) Uani 0.392(10) 1 d PGU D 1
H12H H 0.2558 0.9872 0.2724 0.079 Uiso 0.392(10) 1 calc PR D 1
N7D N 0.3150(5) 0.9459(4) 0.3338(4) 0.067(3) Uani 0.608(10) 1 d PGU D 2
N8D N 0.3105(5) 0.9771(5) 0.3679(3) 0.075(3) Uani 0.608(10) 1 d PGU D 2
C10D C 0.3158(6) 1.0359(5) 0.3598(3) 0.074(3) Uani 0.608(10) 1 d PGU D 2
H10H H 0.3145 1.0665 0.3775 0.088 Uiso 0.608(10) 1 calc PR D 2
C11D C 0.3235(6) 1.0411(5) 0.3207(4) 0.074(3) Uani 0.608(10) 1 d PGU D 2
H11I H 0.3282 1.0756 0.3077 0.088 Uiso 0.608(10) 1 calc PR D 2
C12D C 0.3230(6) 0.9854(6) 0.3046(3) 0.069(3) Uani 0.608(10) 1 d PGU D 2
H12I H 0.3272 0.9762 0.2789 0.082 Uiso 0.608(10) 1 calc PR D 2
C134 C 0.3346(3) 0.7010(4) 0.3028(2) 0.0321(19) Uani 1 1 d . . .
N94 N 0.3665(3) 0.6638(3) 0.30844(17) 0.0330(16) Uani 1 1 d . D .
C144 C 0.2616(3) 0.7372(4) 0.2403(2) 0.034(2) Uani 1 1 d . . .
N104 N 0.2486(2) 0.7247(3) 0.20705(19) 0.0340(16) Uani 1 1 d . D .
C154 C 0.2295(3) 0.7115(4) 0.3061(2) 0.0313(19) Uani 1 1 d . . .
N114 N 0.1956(2) 0.6821(3) 0.31333(17) 0.0314(16) Uani 1 1 d . D .
C15 C 0.1266(3) 0.3696(4) 0.2456(2) 0.037(2) Uani 1 1 d . . .
H15A H 0.1219 0.4015 0.2614 0.045 Uiso 1 1 calc R . .
C25 C 0.0974(3) 0.3192(4) 0.2438(2) 0.045(2) Uani 1 1 d . . .
H25A H 0.0700 0.3102 0.2579 0.054 Uiso 1 1 calc R . .
C35 C 0.1155(3) 0.2851(4) 0.2178(2) 0.039(2) Uani 1 1 d . . .
H35A H 0.1034 0.2476 0.2102 0.047 Uiso 1 1 calc R . .
N15 N 0.1613(2) 0.3670(3) 0.22264(18) 0.0347(16) Uani 1 1 d . . .
N25 N 0.1545(2) 0.3153(3) 0.20484(18) 0.0355(17) Uani 1 1 d . . .
C45 C 0.3160(3) 0.3488(4) 0.2405(2) 0.042(2) Uani 1 1 d . . .
H45A H 0.3385 0.3786 0.2535 0.050 Uiso 1 1 calc R . .
C55 C 0.3303(4) 0.2919(5) 0.2408(2) 0.051(3) Uani 1 1 d . . .
H55A H 0.3636 0.2756 0.2545 0.061 Uiso 1 1 calc R . .
C65 C 0.2875(4) 0.2633(4) 0.2179(3) 0.051(2) Uani 1 1 d . . .
H65A H 0.2856 0.2236 0.2122 0.061 Uiso 1 1 calc R . .
N35 N 0.2660(3) 0.3550(3) 0.21911(19) 0.0374(17) Uani 1 1 d . . .
N45 N 0.2486(3) 0.3025(3) 0.20478(19) 0.0370(17) Uani 1 1 d . . .
C75 C 0.1830(3) 0.4221(4) 0.1225(2) 0.043(2) Uani 1 1 d . . .
H75A H 0.1837 0.4622 0.1193 0.052 Uiso 1 1 calc R . .
C85 C 0.1708(3) 0.3828(4) 0.0921(2) 0.043(2) Uani 1 1 d . . .
H85A H 0.1618 0.3910 0.0648 0.052 Uiso 1 1 calc R . .
C95 C 0.1740(3) 0.3310(4) 0.1088(2) 0.045(2) Uani 1 1 d . . .
H95A H 0.1675 0.2957 0.0953 0.054 Uiso 1 1 calc R . .
N55 N 0.1936(2) 0.3947(3) 0.15738(18) 0.0329(16) Uani 1 1 d . . .
N65 N 0.1881(3) 0.3380(3) 0.14830(19) 0.0372(17) Uani 1 1 d . . .
C105 C 0.1929(3) 0.2972(4) 0.1807(2) 0.036(2) Uani 1 1 d . . .
C115 C 0.1799(4) 0.2376(4) 0.1658(3) 0.049(2) Uani 1 1 d . . .
H11J H 0.1856 0.2106 0.1881 0.058 Uiso 1 1 calc R . .
H11K H 0.1413 0.2352 0.1516 0.058 Uiso 1 1 calc R . .
C16 C 0.4792(4) 0.6846(4) 0.2798(3) 0.050(2) Uani 1 1 d . . .
H16A H 0.4504 0.6949 0.2584 0.060 Uiso 1 1 calc R . .
C26 C 0.5316(4) 0.7066(5) 0.2862(3) 0.065(3) Uani 1 1 d . . .
H26A H 0.5451 0.7340 0.2706 0.078 Uiso 1 1 calc R . .
C36 C 0.5598(4) 0.6811(5) 0.3195(3) 0.069(3) Uani 1 1 d . . .
H36A H 0.5971 0.6876 0.3316 0.083 Uiso 1 1 calc R . .
N16 N 0.4747(3) 0.6470(3) 0.30755(19) 0.0406(18) Uani 1 1 d . . .
N26 N 0.5253(3) 0.6446(3) 0.3324(2) 0.048(2) Uani 1 1 d . . .
C46 C 0.4676(4) 0.4844(4) 0.3225(3) 0.049(2) Uani 1 1 d . . .
H46A H 0.4375 0.4648 0.3067 0.058 Uiso 1 1 calc R . .
C56 C 0.5157(4) 0.4598(5) 0.3411(3) 0.062(3) Uani 1 1 d . . .
H56A H 0.5248 0.4205 0.3408 0.075 Uiso 1 1 calc R . .
C66 C 0.5477(4) 0.5015(6) 0.3601(3) 0.067(3) Uani 1 1 d . . .
H66A H 0.5837 0.4972 0.3755 0.080 Uiso 1 1 calc R . .
N36 N 0.4695(2) 0.5395(3) 0.32989(18) 0.0371(17) Uani 1 1 d . . .
N46 N 0.5196(3) 0.5501(4) 0.3532(2) 0.048(2) Uani 1 1 d . . .
C76 C 0.4129(4) 0.6413(4) 0.3997(2) 0.046(2) Uani 1 1 d . . .
H76A H 0.3743 0.6442 0.3959 0.055 Uiso 1 1 calc R . .
C86 C 0.4495(4) 0.6538(5) 0.4345(2) 0.055(3) Uani 1 1 d . . .
H86A H 0.4412 0.6671 0.4584 0.067 Uiso 1 1 calc R . .
C96 C 0.4999(4) 0.6433(5) 0.4274(2) 0.059(3) Uani 1 1 d . . .
H96A H 0.5338 0.6477 0.4457 0.070 Uiso 1 1 calc R . .
N56 N 0.4392(3) 0.6246(3) 0.37262(18) 0.0389(17) Uani 1 1 d . . .
N66 N 0.4935(3) 0.6256(3) 0.39004(18) 0.046(2) Uani 1 1 d . . .
C106 C 0.5323(3) 0.6075(4) 0.3668(2) 0.046(2) Uani 1 1 d . . .
C116 C 0.5913(3) 0.6129(5) 0.3922(3) 0.061(3) Uani 1 1 d . . .
H11L H 0.5989 0.6530 0.4003 0.073 Uiso 1 1 calc R . .
H11M H 0.5951 0.5892 0.4161 0.073 Uiso 1 1 calc R . .
C17 C 0.1452(4) 0.7922(5) 0.1618(3) 0.054(3) Uani 1 1 d . . .
H17A H 0.1363 0.7784 0.1853 0.065 Uiso 1 1 calc R . .
C27 C 0.1249(4) 0.8416(6) 0.1426(3) 0.080(4) Uani 1 1 d . . .
H27A H 0.0995 0.8670 0.1503 0.096 Uiso 1 1 calc R . .
C37 C 0.1480(4) 0.8470(5) 0.1107(3) 0.063(3) Uani 1 1 d . . .
H37A H 0.1426 0.8774 0.0922 0.075 Uiso 1 1 calc R . .
N17 N 0.1794(3) 0.7662(3) 0.1424(2) 0.0458(19) Uani 1 1 d . . .
N27 N 0.1801(3) 0.8008(3) 0.1104(2) 0.0469(19) Uani 1 1 d . . .
C47 C 0.1927(3) 0.6353(4) 0.0791(2) 0.047(2) Uani 1 1 d . . .
H47A H 0.1923 0.5989 0.0909 0.056 Uiso 1 1 calc R . .
C57 C 0.1795(4) 0.6472(5) 0.0383(3) 0.064(3) Uani 1 1 d . . .
H57A H 0.1681 0.6205 0.0176 0.077 Uiso 1 1 calc R . .
C67 C 0.1862(4) 0.7033(5) 0.0345(3) 0.060(3) Uani 1 1 d . . .
H67A H 0.1810 0.7236 0.0103 0.072 Uiso 1 1 calc R . .
N37 N 0.2057(3) 0.6846(3) 0.09810(19) 0.0371(17) Uani 1 1 d . . .
N47 N 0.2019(3) 0.7266(3) 0.07123(19) 0.0429(18) Uani 1 1 d . . .
C77 C 0.3362(3) 0.7580(5) 0.1556(3) 0.054(3) Uani 1 1 d . . .
H77A H 0.3555 0.7401 0.1789 0.064 Uiso 1 1 calc R . .
C87 C 0.3591(4) 0.7948(5) 0.1332(3) 0.062(3) Uani 1 1 d . . .
H87A H 0.3961 0.8068 0.1379 0.074 Uiso 1 1 calc R . .
C97 C 0.3175(4) 0.8109(5) 0.1025(3) 0.062(3) Uani 1 1 d . . .
H97A H 0.3203 0.8366 0.0820 0.074 Uiso 1 1 calc R . .
N57 N 0.2830(3) 0.7505(3) 0.14019(19) 0.0408(18) Uani 1 1 d . . .
N67 N 0.2720(3) 0.7833(3) 0.1071(2) 0.0454(19) Uani 1 1 d . . .
C107 C 0.2163(4) 0.7851(4) 0.0843(2) 0.045(2) Uani 1 1 d . . .
C117 C 0.2114(4) 0.8258(5) 0.0507(3) 0.063(3) Uani 1 1 d . . .
H11N H 0.2201 0.8651 0.0605 0.076 Uiso 1 1 calc R . .
H11O H 0.2370 0.8151 0.0338 0.076 Uiso 1 1 calc R . .
C18 C 0.2060(3) 0.6667(4) 0.4043(2) 0.039(2) Uani 1 1 d . . .
H18A H 0.2407 0.6598 0.3985 0.046 Uiso 1 1 calc R . .
C28 C 0.1982(3) 0.6876(4) 0.4398(2) 0.047(2) Uani 1 1 d . . .
H28A H 0.2255 0.6970 0.4623 0.056 Uiso 1 1 calc R . .
C38 C 0.1423(3) 0.6919(5) 0.4355(2) 0.054(3) Uani 1 1 d . . .
H38A H 0.1233 0.7055 0.4545 0.065 Uiso 1 1 calc R . .
N18 N 0.1592(2) 0.6575(3) 0.37966(18) 0.0347(16) Uani 1 1 d . . .
N28 N 0.1201(2) 0.6733(3) 0.39933(18) 0.0364(17) Uani 1 1 d . . .
C48 C 0.0617(3) 0.5385(4) 0.3288(3) 0.042(2) Uani 1 1 d . . .
H48A H 0.0752 0.5129 0.3120 0.050 Uiso 1 1 calc R . .
C58 C 0.0177(4) 0.5285(4) 0.3460(3) 0.050(2) Uani 1 1 d . . .
H58A H -0.0047 0.4955 0.3430 0.061 Uiso 1 1 calc R . .
C68 C 0.0126(3) 0.5752(4) 0.3682(3) 0.046(2) Uani 1 1 d . . .
H68A H -0.0140 0.5811 0.3835 0.055 Uiso 1 1 calc R . .
N38 N 0.0820(2) 0.5896(3) 0.33955(17) 0.0310(15) Uani 1 1 d . . .
N48 N 0.0523(2) 0.6112(3) 0.36431(17) 0.0321(16) Uani 1 1 d . . .
C78 C 0.0760(3) 0.7354(4) 0.2898(2) 0.039(2) Uani 1 1 d . . .
H78A H 0.0918 0.7384 0.2674 0.046 Uiso 1 1 calc R . .
C88 C 0.0358(3) 0.7718(4) 0.2979(3) 0.046(2) Uani 1 1 d . . .
H88A H 0.0198 0.8034 0.2826 0.055 Uiso 1 1 calc R . .
C98 C 0.0241(3) 0.7530(4) 0.3323(3) 0.044(2) Uani 1 1 d . . .
H98A H -0.0017 0.7690 0.3456 0.053 Uiso 1 1 calc R . .
N58 N 0.0891(2) 0.6961(3) 0.31740(17) 0.0306(15) Uani 1 1 d . . .
N68 N 0.0566(2) 0.7068(3) 0.34375(18) 0.0311(15) Uani 1 1 d . . .
C108 C 0.0629(3) 0.6703(4) 0.3781(2) 0.036(2) Uani 1 1 d . . .
C118 C 0.0240(3) 0.6883(4) 0.4040(2) 0.042(2) Uani 1 1 d . . .
H11P H 0.0325 0.7276 0.4137 0.051 Uiso 1 1 calc R . .
H11Q H -0.0142 0.6875 0.3887 0.051 Uiso 1 1 calc R . .
Cl1 Cl 0.51067(10) 0.70267(12) 0.69366(7) 0.0560(7) Uani 1 1 d . . .
O5 O 0.5523(3) 0.7457(3) 0.69798(18) 0.0590(18) Uani 1 1 d . . .
O6 O 0.4916(2) 0.6887(3) 0.65242(16) 0.0566(18) Uani 1 1 d . . .
O7 O 0.4651(3) 0.7251(4) 0.7088(2) 0.081(2) Uani 1 1 d . . .
O8 O 0.5323(4) 0.6531(3) 0.7148(2) 0.088(3) Uani 1 1 d . . .
Cl2 Cl -0.14730(9) 0.99609(12) 0.49181(6) 0.0485(6) Uani 1 1 d . . .
O9 O -0.1605(2) 1.0092(3) 0.45061(15) 0.0478(16) Uani 1 1 d . E .
O10 O -0.1870(3) 1.0211(4) 0.5099(2) 0.096(3) Uani 1 1 d . E .
O11 O -0.1000(4) 1.0300(6) 0.5113(3) 0.069(4) Uani 0.709(14) 1 d PU E 1
O12 O -0.1356(6) 0.9391(5) 0.4999(3) 0.074(4) Uani 0.709(14) 1 d PU E 1
O11P O -0.0952(10) 0.9815(17) 0.5007(8) 0.073(6) Uani 0.291(14) 1 d PU E 2
O12P O -0.1770(12) 0.9395(11) 0.4942(6) 0.053(6) Uani 0.291(14) 1 d PU E 2
Cl3 Cl 0.34717(8) 0.80356(11) 0.99829(6) 0.0461(6) Uani 1 1 d . . .
O13 O 0.3310(2) 0.8236(3) 0.95833(15) 0.0468(16) Uani 1 1 d . . .
O14 O 0.3062(2) 0.7659(3) 1.00703(17) 0.0537(17) Uani 1 1 d . . .
O15 O 0.3975(3) 0.7735(4) 1.0033(2) 0.087(3) Uani 1 1 d . . .
O16 O 0.3528(3) 0.8507(3) 1.02464(18) 0.074(2) Uani 1 1 d . . .
Cl4 Cl 0.01013(10) 0.62015(12) 0.69036(7) 0.0584(7) Uani 1 1 d . . .
O17 O 0.0524(3) 0.5773(3) 0.69350(19) 0.0613(19) Uani 1 1 d . . .
O18 O -0.0035(3) 0.6414(3) 0.65098(18) 0.067(2) Uani 1 1 d . . .
O19 O -0.0379(3) 0.5956(4) 0.7006(2) 0.074(2) Uani 1 1 d . . .
O20 O 0.0300(3) 0.6657(3) 0.7168(2) 0.078(2) Uani 1 1 d . . .
O1S O 0.0743(2) 0.3370(3) 0.67666(19) 0.0557(17) Uani 1 1 d . . .
N1S N 0.0875(3) 0.4011(3) 0.7272(2) 0.0469(19) Uani 1 1 d . . .
C1S C 0.0993(4) 0.3761(4) 0.6956(3) 0.048(2) Uani 1 1 d . . .
H1SA H 0.1303 0.3902 0.6870 0.057 Uiso 1 1 calc R . .
C2S C 0.1213(4) 0.4464(5) 0.7477(3) 0.066(3) Uani 1 1 d . . .
H2SA H 0.1512 0.4544 0.7344 0.099 Uiso 1 1 calc R . .
H2SB H 0.1364 0.4347 0.7749 0.099 Uiso 1 1 calc R . .
H2SC H 0.0991 0.4809 0.7477 0.099 Uiso 1 1 calc R . .
C3S C 0.0411(4) 0.3826(5) 0.7421(3) 0.060(3) Uani 1 1 d . . .
H3SA H 0.0219 0.3524 0.7251 0.090 Uiso 1 1 calc R . .
H3SB H 0.0164 0.4148 0.7424 0.090 Uiso 1 1 calc R . .
H3SC H 0.0535 0.3679 0.7689 0.090 Uiso 1 1 calc R . .
O2S O 0.0605(3) 0.2071(3) 0.6197(2) 0.069(2) Uani 1 1 d . . .
N2S N 0.0312(3) 0.1248(4) 0.5869(3) 0.062(2) Uani 1 1 d . . .
C4S C 0.0439(4) 0.1814(6) 0.5888(3) 0.065(3) Uani 1 1 d . . .
H4SA H 0.0397 0.2020 0.5648 0.079 Uiso 1 1 calc R . .
C5S C 0.0366(5) 0.0912(6) 0.6226(4) 0.089(4) Uani 1 1 d . . .
H5SA H 0.0514 0.1152 0.6454 0.133 Uiso 1 1 calc R . .
H5SB H 0.0615 0.0592 0.6217 0.133 Uiso 1 1 calc R . .
H5SC H 0.0007 0.0766 0.6246 0.133 Uiso 1 1 calc R . .
C6S C 0.0110(5) 0.0981(6) 0.5493(4) 0.094(4) Uani 1 1 d . . .
H6SA H 0.0098 0.1262 0.5283 0.141 Uiso 1 1 calc R . .
H6SB H -0.0258 0.0833 0.5483 0.141 Uiso 1 1 calc R . .
H6SC H 0.0353 0.0667 0.5458 0.141 Uiso 1 1 calc R . .
O3S O 0.3253(4) 0.5582(5) -0.0365(3) 0.115(3) Uani 1 1 d . . .
N3S N 0.3512(4) 0.6153(5) 0.0178(4) 0.081(3) Uani 1 1 d . . .
C7S C 0.3156(7) 0.5840(8) -0.0068(5) 0.109(5) Uani 1 1 d . . .
H7SA H 0.2799 0.5806 -0.0018 0.131 Uiso 1 1 calc R . .
C8S C 0.4052(5) 0.6215(6) 0.0114(4) 0.106(5) Uani 1 1 d . . .
H8SA H 0.4075 0.6033 -0.0136 0.159 Uiso 1 1 calc R . .
H8SB H 0.4312 0.6033 0.0329 0.159 Uiso 1 1 calc R . .
H8SC H 0.4140 0.6621 0.0103 0.159 Uiso 1 1 calc R . .
C9S C 0.3395(5) 0.6397(6) 0.0545(4) 0.100(5) Uani 1 1 d . . .
H9SA H 0.3011 0.6327 0.0553 0.150 Uiso 1 1 calc R . .
H9SB H 0.3464 0.6808 0.0552 0.150 Uiso 1 1 calc R . .
H9SC H 0.3631 0.6216 0.0774 0.150 Uiso 1 1 calc R . .
N4S N 0.2507(4) 0.5576(4) 0.6781(3) 0.077(2) Uani 1 1 d U . .
C10S C 0.2649(5) 0.6131(5) 0.6927(3) 0.077(3) Uani 1 1 d U . .
H10I H 0.2370 0.6272 0.7062 0.116 Uiso 1 1 calc R . .
H10J H 0.2671 0.6386 0.6708 0.116 Uiso 1 1 calc R . .
H10K H 0.3003 0.6119 0.7112 0.116 Uiso 1 1 calc R . .
O4S O 0.2081(7) 0.4733(7) 0.6832(5) 0.094(4) Uani 0.50 1 d PU F 1
C11S C 0.2165(6) 0.5255(6) 0.6948(4) 0.092(3) Uani 0.50 1 d PU F 1
H11R H 0.1993 0.5410 0.7143 0.110 Uiso 0.50 1 calc PR F 1
C12S C 0.2872(12) 0.5357(12) 0.6556(8) 0.090(5) Uani 0.50 1 d PU F 1
H12J H 0.3217 0.5250 0.6732 0.135 Uiso 0.50 1 calc PR F 1
H12K H 0.2942 0.5649 0.6371 0.135 Uiso 0.50 1 calc PR F 1
H12L H 0.2710 0.5021 0.6409 0.135 Uiso 0.50 1 calc PR F 1
O4SA O 0.2702(6) 0.5722(7) 0.6162(5) 0.081(4) Uani 0.50 1 d PU F 2
C11T C 0.2474(11) 0.5471(11) 0.6367(7) 0.075(4) Uani 0.50 1 d PU F 2
H11S H 0.2243 0.5168 0.6252 0.091 Uiso 0.50 1 calc PR F 2
C12T C 0.2165(6) 0.5255(6) 0.6948(4) 0.092(3) Uani 0.50 1 d PU F 2
H12M H 0.1933 0.5506 0.7067 0.138 Uiso 0.50 1 calc PR F 2
H12N H 0.2380 0.5009 0.7151 0.138 Uiso 0.50 1 calc PR F 2
H12O H 0.1935 0.5019 0.6746 0.138 Uiso 0.50 1 calc PR F 2
O5S O 0.3488(4) 0.3626(5) 0.7402(4) 0.145(5) Uani 1 1 d . . .
N5S N 0.4146(4) 0.4294(5) 0.7511(3) 0.076(3) Uani 1 1 d . . .
C13S C 0.3972(8) 0.3832(8) 0.7600(5) 0.123(6) Uani 1 1 d U . .
H13B H 0.4182 0.3617 0.7810 0.147 Uiso 1 1 calc R . .
C14S C 0.3773(6) 0.4647(7) 0.7218(4) 0.119(5) Uani 1 1 d . . .
H14B H 0.3421 0.4452 0.7136 0.178 Uiso 1 1 calc R . .
H14C H 0.3934 0.4707 0.6988 0.178 Uiso 1 1 calc R . .
H14D H 0.3717 0.5017 0.7334 0.178 Uiso 1 1 calc R . .
C15S C 0.4659(4) 0.4547(6) 0.7636(4) 0.097(5) Uani 1 1 d . . .
H15B H 0.4891 0.4301 0.7831 0.146 Uiso 1 1 calc R . .
H15C H 0.4617 0.4918 0.7756 0.146 Uiso 1 1 calc R . .
H15D H 0.4829 0.4600 0.7410 0.146 Uiso 1 1 calc R . .
O6S O 0.5569(4) -0.0321(6) 0.9592(3) 0.125(4) Uani 1 1 d . . .
N6S N 0.5008(4) 0.0474(6) 0.9481(3) 0.086(3) Uani 1 1 d . . .
C16S C 0.5491(8) 0.0229(9) 0.9594(4) 0.119(6) Uani 1 1 d . . .
H16B H 0.5799 0.0467 0.9682 0.143 Uiso 1 1 calc R . .
C17S C 0.4533(5) 0.0135(6) 0.9319(3) 0.089(4) Uani 1 1 d . . .
H17B H 0.4639 -0.0267 0.9316 0.134 Uiso 1 1 calc R . .
H17C H 0.4378 0.0261 0.9050 0.134 Uiso 1 1 calc R . .
H17D H 0.4261 0.0181 0.9481 0.134 Uiso 1 1 calc R . .
C18S C 0.4938(6) 0.1086(7) 0.9509(5) 0.134(6) Uani 1 1 d . . .
H18B H 0.5292 0.1263 0.9619 0.202 Uiso 1 1 calc R . .
H18C H 0.4683 0.1166 0.9680 0.202 Uiso 1 1 calc R . .
H18D H 0.4792 0.1242 0.9246 0.202 Uiso 1 1 calc R . .
N7S N 0.4908(4) 0.7043(5) 0.8981(3) 0.094(3) Uani 1 1 d U . .
C20S C 0.4524(5) 0.7098(7) 0.8631(4) 0.107(4) Uani 1 1 d U . .
H20A H 0.4692 0.7285 0.8435 0.161 Uiso 1 1 calc R . .
H20B H 0.4217 0.7327 0.8675 0.161 Uiso 1 1 calc R . .
H20C H 0.4393 0.6719 0.8535 0.161 Uiso 1 1 calc R . .
O7S O 0.5725(10) 0.7170(11) 0.9284(7) 0.132(6) Uani 0.50 1 d PU G 1
C19S C 0.5429(17) 0.716(2) 0.9053(10) 0.105(4) Uani 0.50 1 d PU G 1
H19B H 0.5549 0.7264 0.8821 0.126 Uiso 0.50 1 calc PR G 1
C21S C 0.4733(14) 0.6778(15) 0.9334(9) 0.107(7) Uani 0.50 1 d PU G 1
H21B H 0.4704 0.6364 0.9300 0.160 Uiso 0.50 1 calc PR G 1
H21C H 0.4378 0.6934 0.9356 0.160 Uiso 0.50 1 calc PR G 1
H21D H 0.5005 0.6866 0.9574 0.160 Uiso 0.50 1 calc PR G 1
O7T O 0.5727(9) 0.7508(11) 0.9047(7) 0.119(5) Uani 0.50 1 d PU G 2
C19T C 0.5384(15) 0.718(2) 0.8885(9) 0.104(4) Uani 0.50 1 d PU G 2
H19A H 0.5459 0.6995 0.8660 0.125 Uiso 0.50 1 calc PR G 2
C21T C 0.4805(15) 0.7136(15) 0.9379(10) 0.111(7) Uani 0.50 1 d PU G 2
H21E H 0.4824 0.7545 0.9439 0.166 Uiso 0.50 1 calc PR G 2
H21F H 0.5080 0.6933 0.9573 0.166 Uiso 0.50 1 calc PR G 2
H21G H 0.4441 0.6992 0.9389 0.166 Uiso 0.50 1 calc PR G 2
N8S N 0.3153(4) 0.1910(5) 0.6060(3) 0.086(3) Uani 1 1 d U . .
C23S C 0.2967(6) 0.1728(6) 0.5660(3) 0.107(4) Uani 1 1 d U . .
H23B H 0.2878 0.2062 0.5489 0.161 Uiso 1 1 calc R . .
H23C H 0.2641 0.1490 0.5639 0.161 Uiso 1 1 calc R . .
H23D H 0.3255 0.1507 0.5578 0.161 Uiso 1 1 calc R . .
C24S C 0.3292(5) 0.1414(6) 0.6316(3) 0.091(3) Uani 1 1 d U . .
H24B H 0.3418 0.1541 0.6588 0.136 Uiso 1 1 calc R . .
H24C H 0.3583 0.1196 0.6234 0.136 Uiso 1 1 calc R . .
H24D H 0.2969 0.1172 0.6296 0.136 Uiso 1 1 calc R . .
O8S O 0.3296(11) 0.2798(11) 0.6128(6) 0.093(5) Uani 0.50 1 d PU H 1
C22S C 0.3314(11) 0.2353(15) 0.6296(9) 0.090(4) Uani 0.50 1 d PU H 1
H22C H 0.3433 0.2317 0.6573 0.108 Uiso 0.50 1 calc PR H 1
O8SA O 0.3287(11) 0.2822(12) 0.6337(6) 0.100(5) Uani 0.50 1 d PU H 2
C22A C 0.3075(12) 0.2497(16) 0.6038(9) 0.092(4) Uani 0.50 1 d PU H 2
H22B H 0.2866 0.2663 0.5805 0.111 Uiso 0.50 1 calc PR H 2
O9S O -0.1987(3) 0.6958(4) 0.2426(2) 0.096(3) Uani 1 1 d U . .
N9S N -0.2209(5) 0.7297(5) 0.1803(3) 0.109(3) Uani 1 1 d DU . .
C25S C -0.2361(5) 0.7881(6) 0.1881(3) 0.091(4) Uani 1 1 d U I .
H25B H -0.2237 0.7965 0.2162 0.137 Uiso 1 1 calc R . .
H25C H -0.2758 0.7922 0.1805 0.137 Uiso 1 1 calc R . .
H25D H -0.2188 0.8147 0.1728 0.137 Uiso 1 1 calc R . .
C26S C -0.2027(6) 0.6908(7) 0.2071(4) 0.107(3) Uani 1 1 d U I .
H26B H -0.1917 0.6554 0.1980 0.128 Uiso 1 1 calc R . .
C27S C -0.2394(14) 0.7070(14) 0.1390(5) 0.121(7) Uani 0.50 1 d PDU I 1
H27B H -0.2720 0.6832 0.1376 0.182 Uiso 0.50 1 calc PR I 1
H27C H -0.2102 0.6840 0.1321 0.182 Uiso 0.50 1 calc PR I 1
H27D H -0.2482 0.7389 0.1206 0.182 Uiso 0.50 1 calc PR I 1
C27A C -0.2072(14) 0.7320(15) 0.1402(6) 0.117(7) Uani 0.50 1 d PDU I 2
H27E H -0.1747 0.7558 0.1414 0.176 Uiso 0.50 1 calc PR I 2
H27F H -0.2380 0.7484 0.1213 0.176 Uiso 0.50 1 calc PR I 2
H27G H -0.1999 0.6934 0.1319 0.176 Uiso 0.50 1 calc PR I 2
O10S O 0.0109(6) 0.7943(6) -0.0037(4) 0.163(4) Uani 1 1 d U . .
N10S N 0.0259(5) 0.7499(6) 0.0535(4) 0.110(3) Uani 1 1 d U . .
C28S C 0.0377(7) 0.7580(7) 0.0205(5) 0.120(4) Uani 1 1 d U . .
H28B H 0.0667 0.7371 0.0135 0.143 Uiso 1 1 calc R . .
C29S C 0.0498(6) 0.7107(7) 0.0821(4) 0.111(4) Uani 1 1 d U . .
H29A H 0.0732 0.6848 0.0710 0.166 Uiso 1 1 calc R . .
H29B H 0.0212 0.6889 0.0907 0.166 Uiso 1 1 calc R . .
H29C H 0.0718 0.7310 0.1046 0.166 Uiso 1 1 calc R . .
C30S C -0.0123(8) 0.7912(9) 0.0691(6) 0.170(6) Uani 1 1 d U . .
H30A H -0.0291 0.8175 0.0482 0.254 Uiso 1 1 calc R . .
H30B H 0.0088 0.8129 0.0913 0.254 Uiso 1 1 calc R . .
H30C H -0.0409 0.7694 0.0779 0.254 Uiso 1 1 calc R . .
O11S O 0.0949(5) 0.6875(6) 0.9455(5) 0.081(4) Uani 0.60 1 d PU J 1
C32S C 0.1612(9) 0.6569(10) 0.8669(5) 0.072(5) Uani 0.60 1 d PU K 1
H32B H 0.1429 0.6913 0.8547 0.107 Uiso 0.60 1 calc PR K 1
H32C H 0.1447 0.6232 0.8523 0.107 Uiso 0.60 1 calc PR K 1
H32D H 0.2001 0.6586 0.8663 0.107 Uiso 0.60 1 calc PR K 1
C33S C 0.2040(8) 0.6468(9) 0.9357(5) 0.083(5) Uani 0.60 1 d PU K 1
H33B H 0.2088 0.6805 0.9527 0.125 Uiso 0.60 1 calc PR K 1
H33C H 0.2358 0.6425 0.9238 0.125 Uiso 0.60 1 calc PR K 1
H33D H 0.2004 0.6129 0.9514 0.125 Uiso 0.60 1 calc PR K 1
O11B O 0.0822(9) 0.6913(10) 0.9125(7) 0.083(5) Uani 0.40 1 d PU J 2
C32B C 0.1699(11) 0.6931(12) 0.8749(7) 0.051(5) Uani 0.40 1 d PU K 2
H32E H 0.1488 0.7284 0.8741 0.077 Uiso 0.40 1 calc PR K 2
H32F H 0.1613 0.6747 0.8490 0.077 Uiso 0.40 1 calc PR K 2
H32G H 0.2090 0.7019 0.8819 0.077 Uiso 0.40 1 calc PR K 2
C33B C 0.1924(12) 0.5948(13) 0.9069(8) 0.080(6) Uani 0.40 1 d PU K 2
H33E H 0.1838 0.5690 0.9269 0.120 Uiso 0.40 1 calc PR K 2
H33F H 0.2313 0.6047 0.9137 0.120 Uiso 0.40 1 calc PR K 2
H33G H 0.1841 0.5760 0.8812 0.120 Uiso 0.40 1 calc PR K 2
N11S N 0.1555(4) 0.6534(4) 0.9052(2) 0.063(2) Uani 1 1 d U . .
C31S C 0.1123(6) 0.6629(6) 0.9196(4) 0.078(3) Uani 1 1 d U J .
H31X H 0.0827 0.6426 0.9039 0.094 Uiso 0.60 1 calc PR L 1
H31Y H 0.1090 0.6383 0.9407 0.094 Uiso 0.40 1 calc PR L 2
O12S O 0.1508(11) 0.2706(12) 0.5314(7) 0.199(8) Uani 0.60 1 d PU . .
N12S N 0.1408(11) 0.2063(12) 0.4790(7) 0.147(6) Uani 0.60 1 d PU . .
C34S C 0.1702(12) 0.2522(14) 0.5016(10) 0.162(7) Uani 0.60 1 d PDU . .
H34B H 0.2020 0.2682 0.4952 0.195 Uiso 0.60 1 calc PR . .
C35S C 0.0961(10) 0.1862(11) 0.4943(8) 0.137(7) Uani 0.60 1 d PDU . .
H35B H 0.0981 0.2025 0.5205 0.205 Uiso 0.60 1 calc PR . .
H35C H 0.0975 0.1446 0.4961 0.205 Uiso 0.60 1 calc PR . .
H35D H 0.0618 0.1979 0.4768 0.205 Uiso 0.60 1 calc PR . .
C36S C 0.1729(12) 0.1974(14) 0.4486(8) 0.143(8) Uani 0.60 1 d PU . .
H36B H 0.1808 0.1567 0.4467 0.215 Uiso 0.30 1 calc PR . .
H36C H 0.2073 0.2186 0.4556 0.215 Uiso 0.30 1 calc PR . .
H36D H 0.1520 0.2109 0.4232 0.215 Uiso 0.30 1 calc PR . .
N13S N 0.4442(12) 0.1972(13) 0.4354(9) 0.180(6) Uani 0.70 1 d PU . .
O13S O 0.3776(11) 0.1577(11) 0.3797(7) 0.216(8) Uani 0.70 1 d PU . .
C37S C 0.4116(15) 0.1894(15) 0.3959(11) 0.185(7) Uani 0.70 1 d PU . .
H37B H 0.4199 0.2173 0.3783 0.222 Uiso 0.70 1 calc PR . .
C38S C 0.4287(12) 0.1495(13) 0.4570(9) 0.174(8) Uani 0.70 1 d PU . .
H38B H 0.4489 0.1513 0.4844 0.261 Uiso 0.70 1 calc PR . .
H38C H 0.4373 0.1138 0.4451 0.261 Uiso 0.70 1 calc PR . .
H38D H 0.3894 0.1513 0.4562 0.261 Uiso 0.70 1 calc PR . .
C39S C 0.4767(13) 0.2389(14) 0.4464(10) 0.192(8) Uani 0.70 1 d PU . .
H39A H 0.4772 0.2638 0.4238 0.289 Uiso 0.70 1 calc PR . .
H39B H 0.5136 0.2242 0.4568 0.289 Uiso 0.70 1 calc PR . .
H39C H 0.4643 0.2605 0.4669 0.289 Uiso 0.70 1 calc PR . .
N14S N -0.1035(12) 0.5705(13) 0.4181(9) 0.185(6) Uani 0.70 1 d PU . .
O14S O -0.118(2) 0.661(2) 0.4367(16) 0.188(9) Uani 0.30 1 d PU M 1
C40S C -0.115(4) 0.635(4) 0.410(3) 0.184(7) Uani 0.30 1 d PU M 1
H40A H -0.1178 0.6510 0.3841 0.220 Uiso 0.30 1 calc PR M 1
C41S C -0.0573(14) 0.5683(15) 0.4588(10) 0.183(6) Uani 0.30 1 d PU M 1
H41B H -0.0555 0.6053 0.4720 0.274 Uiso 0.30 1 calc PR M 1
H41C H -0.0217 0.5594 0.4529 0.274 Uiso 0.30 1 calc PR M 1
H41D H -0.0670 0.5387 0.4760 0.274 Uiso 0.30 1 calc PR M 1
C42S C -0.117(3) 0.526(3) 0.385(2) 0.170(9) Uani 0.30 1 d PU M 1
H42B H -0.1386 0.5440 0.3617 0.255 Uiso 0.30 1 calc PR M 1
H42C H -0.1371 0.4948 0.3938 0.255 Uiso 0.30 1 calc PR M 1
H42D H -0.0825 0.5117 0.3796 0.255 Uiso 0.30 1 calc PR M 1
O14U O -0.0382(15) 0.5213(17) 0.4630(11) 0.178(8) Uani 0.40 1 d PU M 2
C40U C -0.0573(14) 0.5683(15) 0.4588(10) 0.183(6) Uani 0.40 1 d PU M 2
H40B H -0.0472 0.5993 0.4764 0.220 Uiso 0.40 1 calc PR M 2
C41U C -0.134(3) 0.616(3) 0.401(2) 0.185(8) Uani 0.40 1 d PU M 2
H41E H -0.1299 0.6480 0.4191 0.278 Uiso 0.40 1 calc PR M 2
H41F H -0.1726 0.6050 0.3933 0.278 Uiso 0.40 1 calc PR M 2
H41G H -0.1214 0.6275 0.3770 0.278 Uiso 0.40 1 calc PR M 2
C42U C -0.094(2) 0.496(2) 0.4026(16) 0.167(9) Uani 0.40 1 d PU M 2
H42E H -0.1191 0.4886 0.3774 0.251 Uiso 0.40 1 calc PR M 2
H42F H -0.1011 0.4697 0.4226 0.251 Uiso 0.40 1 calc PR M 2
H42G H -0.0561 0.4913 0.3995 0.251 Uiso 0.40 1 calc PR M 2
O1W O 0.2678(5) 0.3736(5) 0.6695(5) 0.065(4) Uani 0.50 1 d P N 1
O2W O 0.3112(8) 0.4842(9) 0.5773(5) 0.089(7) Uani 0.40 1 d P O 1
O3W O 0.1206(8) 0.5778(8) 0.5185(6) 0.076(4) Uani 0.40 1 d PU P 1
O4W O 0.1590(10) 0.5312(11) 0.4727(7) 0.074(4) Uani 0.30 1 d PU Q 1
O5W O 0.2895(14) 0.0946(14) 0.4642(9) 0.061(9) Uani 0.20 1 d PU R 1
O6W O 0.2469(12) 0.3854(14) 0.7190(11) 0.071(11) Uani 0.20 1 d P S 2
O7W O 0.2179(14) 0.4383(15) 0.5399(10) 0.066(9) Uani 0.20 1 d PU T 2
O8W O 0.1326(8) 0.5771(9) 0.4833(6) 0.076(4) Uani 0.40 1 d PU U 2
O9W O 0.1081(10) 0.5085(11) 0.4469(7) 0.076(4) Uani 0.30 1 d PU V 2
O10W O 0.1557(5) 0.5131(6) 0.4298(4) 0.083(3) Uani 0.60 1 d PU W 3
O11W O 0.1040(11) 0.5483(12) 0.4749(8) 0.074(4) Uani 0.30 1 d PU X 3
O12W O 0.2479(15) 0.1546(16) 0.4561(10) 0.074(10) Uani 0.20 1 d PU Y 3
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
C151 Fe1 C141 90.3(3) . . ?
C151 Fe1 C131 88.9(3) . . ?
C141 Fe1 C131 90.1(3) . . ?
C151 Fe1 N51 92.0(3) . . ?
C141 Fe1 N51 93.7(3) . . ?
C131 Fe1 N51 176.1(3) . . ?
C151 Fe1 N31 177.8(3) . . ?
C141 Fe1 N31 91.8(3) . . ?
C131 Fe1 N31 91.4(3) . . ?
N51 Fe1 N31 87.6(3) . . ?
C151 Fe1 N11 91.4(3) . . ?
C141 Fe1 N11 178.2(3) . . ?
C131 Fe1 N11 90.3(3) . . ?
N51 Fe1 N11 85.9(3) . . ?
N31 Fe1 N11 86.4(3) . . ?
C152 Fe2 C142 90.2(3) . . ?
C152 Fe2 C132 88.9(3) . . ?
C142 Fe2 C132 89.9(3) . . ?
C152 Fe2 N32 177.9(3) . . ?
C142 Fe2 N32 91.8(3) . . ?
C132 Fe2 N32 91.9(3) . . ?
C152 Fe2 N12 91.7(3) . . ?
C142 Fe2 N12 91.7(3) . . ?
C132 Fe2 N12 178.3(3) . . ?
N32 Fe2 N12 87.5(3) . . ?
C152 Fe2 N52 91.2(3) . . ?
C142 Fe2 N52 177.3(3) . . ?
C132 Fe2 N52 92.4(3) . . ?
N32 Fe2 N52 86.8(3) . . ?
N12 Fe2 N52 86.0(3) . . ?
C153 Fe3 C143 89.7(3) . . ?
C153 Fe3 C133 88.9(3) . . ?
C143 Fe3 C133 89.4(3) . . ?
C153 Fe3 N13 92.2(3) . . ?
C143 Fe3 N13 177.8(3) . . ?
C133 Fe3 N13 89.5(3) . . ?
C153 Fe3 N53 90.5(3) . . ?
C143 Fe3 N53 92.6(3) . . ?
C133 Fe3 N53 177.9(3) . . ?
N13 Fe3 N53 88.6(3) . . ?
C153 Fe3 N33 176.0(3) . . ?
C143 Fe3 N33 91.3(3) . . ?
C133 Fe3 N33 95.0(3) . . ?
N13 Fe3 N33 86.9(3) . . ?
N53 Fe3 N33 85.6(3) . . ?
C144 Fe4 C134 89.9(3) . . ?
C144 Fe4 C154 89.4(3) . . ?
C134 Fe4 C154 89.9(3) . . ?
C144 Fe4 N14 90.9(3) . . ?
C134 Fe4 N14 178.8(3) . . ?
C154 Fe4 N14 91.1(3) . . ?
C144 Fe4 N34 91.5(3) . . ?
C134 Fe4 N34 91.4(3) . . ?
C154 Fe4 N34 178.4(3) . . ?
N14 Fe4 N34 87.6(3) . . ?
C144 Fe4 N54 176.8(4) . . ?
C134 Fe4 N54 92.9(3) . . ?
C154 Fe4 N54 92.2(3) . . ?
N14 Fe4 N54 86.3(3) . . ?
N34 Fe4 N54 86.8(3) . . ?
N93 Co1 N91 90.9(3) . . ?
N93 Co1 N92 92.2(3) . . ?
N91 Co1 N92 90.9(3) . . ?
N93 Co1 N55 89.9(3) . . ?
N91 Co1 N55 92.1(3) . . ?
N92 Co1 N55 176.3(3) . . ?
N93 Co1 N15 92.2(3) . . ?
N91 Co1 N15 176.7(3) . . ?
N92 Co1 N15 90.1(3) . . ?
N55 Co1 N15 86.8(3) . . ?
N93 Co1 N35 177.0(3) . . ?
N91 Co1 N35 90.4(3) . . ?
N92 Co1 N35 90.5(3) . . ?
N55 Co1 N35 87.3(3) . . ?
N15 Co1 N35 86.4(3) . . ?
N101 Co2 N94 91.6(3) . . ?
N101 Co2 N102 90.7(3) . . ?
N94 Co2 N102 91.5(3) . . ?
N101 Co2 N16 91.1(3) . . ?
N94 Co2 N16 91.4(3) . . ?
N102 Co2 N16 176.5(3) . . ?
N101 Co2 N36 91.6(3) . . ?
N94 Co2 N36 176.0(3) . . ?
N102 Co2 N36 90.8(3) . . ?
N16 Co2 N36 86.1(3) . . ?
N101 Co2 N56 177.2(3) . . ?
N94 Co2 N56 89.6(3) . . ?
N102 Co2 N56 91.8(3) . . ?
N16 Co2 N56 86.3(3) . . ?
N36 Co2 N56 87.2(3) . . ?
N104 Co3 N103 91.3(3) . . ?
N104 Co3 N17 90.8(3) . . ?
N103 Co3 N17 90.7(3) . . ?
N104 Co3 N111 91.1(3) . . ?
N103 Co3 N111 92.3(3) . . ?
N17 Co3 N111 176.4(3) . . ?
N104 Co3 N37 176.2(3) . . ?
N103 Co3 N37 91.5(3) . . ?
N17 Co3 N37 86.5(3) . . ?
N111 Co3 N37 91.4(3) . . ?
N104 Co3 N57 90.2(3) . . ?
N103 Co3 N57 177.2(3) . . ?
N17 Co3 N57 86.9(3) . . ?
N111 Co3 N57 90.0(3) . . ?
N37 Co3 N57 86.9(3) . . ?
N114 Co4 N112 91.2(3) . . ?
N114 Co4 N113 91.4(3) . . ?
N112 Co4 N113 91.4(3) . . ?
N114 Co4 N58 90.7(3) . . ?
N112 Co4 N58 177.0(3) . . ?
N113 Co4 N58 90.9(3) . . ?
N114 Co4 N18 90.5(3) . . ?
N112 Co4 N18 91.1(3) . . ?
N113 Co4 N18 176.9(3) . . ?
N58 Co4 N18 86.6(3) . . ?
N114 Co4 N38 175.8(3) . . ?
N112 Co4 N38 92.1(3) . . ?
N113 Co4 N38 91.1(3) . . ?
N58 Co4 N38 85.9(3) . . ?
N18 Co4 N38 86.9(3) . . ?
N7A B1 N71 9.4(10) . . ?
N7A B1 N61 112.3(9) . . ?
N71 B1 N61 108.4(10) . . ?
N7A B1 N21 115.5(8) . . ?
N71 B1 N21 110.0(10) . . ?
N61 B1 N21 106.9(7) . . ?
N7A B1 N41 106.9(8) . . ?
N71 B1 N41 116.3(10) . . ?
N61 B1 N41 108.1(7) . . ?
N21 B1 N41 106.8(7) . . ?
N72 B2 N22 111.0(8) . . ?
N72 B2 N7B 2.3(11) . . ?
N22 B2 N7B 110.6(9) . . ?
N72 B2 N62 111.0(9) . . ?
N22 B2 N62 108.9(8) . . ?
N7B B2 N62 113.1(10) . . ?
N72 B2 N42 110.0(9) . . ?
N22 B2 N42 109.9(8) . . ?
N7B B2 N42 108.3(9) . . ?
N62 B2 N42 105.9(7) . . ?
N73 B3 N7C 10(2) . . ?
N73 B3 N23 107.0(12) . . ?
N7C B3 N23 111(2) . . ?
N73 B3 N63 114.9(10) . . ?
N7C B3 N63 105(2) . . ?
N23 B3 N63 108.6(7) . . ?
N73 B3 N43 112.7(9) . . ?
N7C B3 N43 118(2) . . ?
N23 B3 N43 108.4(7) . . ?
N63 B3 N43 105.2(8) . . ?
N7D B4 N74 15.3(10) . . ?
N7D B4 N44 111.3(9) . . ?
N74 B4 N44 109.9(10) . . ?
N7D B4 N64 109.5(9) . . ?
N74 B4 N64 122.9(11) . . ?
N44 B4 N64 108.2(9) . . ?
N7D B4 N24 113.5(11) . . ?
N74 B4 N24 100.7(11) . . ?
N44 B4 N24 107.8(8) . . ?
N64 B4 N24 106.3(8) . . ?
C115 O1 H1A 109.5 . . ?
C116 O2 H2A 109.5 . . ?
C117 O3 H3A 109.5 . . ?
C118 O4 H4A 109.5 . . ?
N11 C11 C21 108.7(7) . . ?
N11 C11 H11A 125.7 . . ?
C21 C11 H11A 125.7 . . ?
C31 C21 C11 107.6(8) . . ?
C31 C21 H21A 126.2 . . ?
C11 C21 H21A 126.2 . . ?
C21 C31 N21 108.5(8) . . ?
C21 C31 H31A 125.7 . . ?
N21 C31 H31A 125.7 . . ?
C11 N11 N21 106.8(6) . . ?
C11 N11 Fe1 130.3(5) . . ?
N21 N11 Fe1 122.8(5) . . ?
C31 N21 N11 108.4(6) . . ?
C31 N21 B1 135.6(7) . . ?
N11 N21 B1 116.0(6) . . ?
N31 C41 C51 111.1(8) . . ?
N31 C41 H41A 124.4 . . ?
C51 C41 H41A 124.4 . . ?
C61 C51 C41 104.7(8) . . ?
C61 C51 H51A 127.6 . . ?
C41 C51 H51A 127.6 . . ?
N41 C61 C51 109.4(8) . . ?
N41 C61 H61A 125.3 . . ?
C51 C61 H61A 125.3 . . ?
C41 N31 N41 105.8(7) . . ?
C41 N31 Fe1 134.0(6) . . ?
N41 N31 Fe1 119.9(5) . . ?
C61 N41 N31 108.9(7) . . ?
C61 N41 B1 132.3(7) . . ?
N31 N41 B1 118.6(7) . . ?
N51 C71 C81 110.4(9) . . ?
N51 C71 H71A 124.8 . . ?
C81 C71 H71A 124.8 . . ?
C91 C81 C71 104.6(9) . . ?
C91 C81 H81A 127.7 . . ?
C71 C81 H81A 127.7 . . ?
N61 C91 C81 108.5(9) . . ?
N61 C91 H91A 125.7 . . ?
C81 C91 H91A 125.7 . . ?
C71 N51 N61 106.4(7) . . ?
C71 N51 Fe1 132.6(6) . . ?
N61 N51 Fe1 120.9(6) . . ?
C91 N61 N51 110.0(8) . . ?
C91 N61 B1 130.6(8) . . ?
N51 N61 B1 119.3(7) . . ?
C121 N71 N81 108.0 . . ?
C121 N71 B1 118.7(12) . . ?
N81 N71 B1 131.1(12) . . ?
N71 N81 C101 108.0 . . ?
C111 C101 N81 108.0 . . ?
C111 C101 H10A 126.0 . . ?
N81 C101 H10A 126.0 . . ?
C101 C111 C121 108.0 . . ?
C101 C111 H11B 126.0 . . ?
C121 C111 H11B 126.0 . . ?
N71 C121 C111 108.0 . . ?
N71 C121 H12A 126.0 . . ?
C111 C121 H12A 126.0 . . ?
C12A N7A N8A 108.0 . . ?
C12A N7A B1 122.9(8) . . ?
N8A N7A B1 126.6(8) . . ?
N7A N8A C10A 108.0 . . ?
C11A C10A N8A 108.0 . . ?
C11A C10A H10B 126.0 . . ?
N8A C10A H10B 126.0 . . ?
C10A C11A C12A 108.0 . . ?
C10A C11A H11C 126.0 . . ?
C12A C11A H11C 126.0 . . ?
N7A C12A C11A 108.0 . . ?
N7A C12A H12B 126.0 . . ?
C11A C12A H12B 126.0 . . ?
N91 C131 Fe1 179.0(7) . . ?
C131 N91 Co1 179.6(7) . . ?
N101 C141 Fe1 178.7(8) . . ?
C141 N101 Co2 176.9(6) . . ?
N111 C151 Fe1 178.9(7) . . ?
C151 N111 Co3 177.4(7) . . ?
N12 C12 C22 110.3(9) . . ?
N12 C12 H12C 124.8 . . ?
C22 C12 H12C 124.8 . . ?
C32 C22 C12 105.7(9) . . ?
C32 C22 H22A 127.1 . . ?
C12 C22 H22A 127.1 . . ?
N22 C32 C22 109.3(8) . . ?
N22 C32 H32A 125.3 . . ?
C22 C32 H32A 125.3 . . ?
C12 N12 N22 106.5(6) . . ?
C12 N12 Fe2 132.8(6) . . ?
N22 N12 Fe2 120.7(5) . . ?
C32 N22 N12 108.2(8) . . ?
C32 N22 B2 134.1(8) . . ?
N12 N22 B2 117.7(6) . . ?
N32 C42 C52 109.4(8) . . ?
N32 C42 H42A 125.3 . . ?
C52 C42 H42A 125.3 . . ?
C42 C52 C62 107.5(9) . . ?
C42 C52 H52A 126.3 . . ?
C62 C52 H52A 126.3 . . ?
N42 C62 C52 106.4(9) . . ?
N42 C62 H62A 126.8 . . ?
C52 C62 H62A 126.8 . . ?
C42 N32 N42 106.0(7) . . ?
C42 N32 Fe2 132.8(6) . . ?
N42 N32 Fe2 121.0(5) . . ?
C62 N42 N32 110.7(7) . . ?
C62 N42 B2 132.2(8) . . ?
N32 N42 B2 117.1(7) . . ?
N52 C72 C82 109.8(8) . . ?
N52 C72 H72A 125.1 . . ?
C82 C72 H72A 125.1 . . ?
C92 C82 C72 106.3(8) . . ?
C92 C82 H82A 126.8 . . ?
C72 C82 H82A 126.8 . . ?
C82 C92 N62 108.3(8) . . ?
C82 C92 H92A 125.9 . . ?
N62 C92 H92A 125.9 . . ?
C72 N52 N62 106.3(7) . . ?
C72 N52 Fe2 131.4(6) . . ?
N62 N52 Fe2 122.3(5) . . ?
N52 N62 C92 109.2(7) . . ?
N52 N62 B2 115.8(7) . . ?
C92 N62 B2 135.0(8) . . ?
N82 N72 C122 108.0 . . ?
N82 N72 B2 127.5(10) . . ?
C122 N72 B2 118.8(9) . . ?
N72 N82 C102 108.0 . . ?
N82 C102 C112 108.0 . . ?
N82 C102 H10C 126.0 . . ?
C112 C102 H10C 126.0 . . ?
C122 C112 C102 108.0 . . ?
C122 C112 H11D 126.0 . . ?
C102 C112 H11D 126.0 . . ?
N72 C122 C112 108.0 . . ?
N72 C122 H12D 126.0 . . ?
C112 C122 H12D 126.0 . . ?
C12B N7B N8B 108.0 . . ?
C12B N7B B2 121.9(11) . . ?
N8B N7B B2 126.3(11) . . ?
N7B N8B C10B 108.0 . . ?
C11B C10B N8B 108.0 . . ?
C11B C10B H10D 126.0 . . ?
N8B C10B H10D 126.0 . . ?
C12B C11B C10B 108.0 . . ?
C12B C11B H11E 126.0 . . ?
C10B C11B H11E 126.0 . . ?
N7B C12B C11B 108.0 . . ?
N7B C12B H12E 126.0 . . ?
C11B C12B H12E 126.0 . . ?
N92 C132 Fe2 178.8(7) . . ?
C132 N92 Co1 177.8(7) . . ?
N102 C142 Fe2 178.5(7) . . ?
C142 N102 Co2 179.5(7) . . ?
N112 C152 Fe2 178.8(7) . . ?
C152 N112 Co4 176.9(6) . . ?
N13 C13 C23 111.0(8) . . ?
N13 C13 H13A 124.5 . . ?
C23 C13 H13A 124.5 . . ?
C13 C23 C33 105.7(8) . . ?
C13 C23 H23A 127.1 . . ?
C33 C23 H23A 127.1 . . ?
N23 C33 C23 107.8(8) . . ?
N23 C33 H33A 126.1 . . ?
C23 C33 H33A 126.1 . . ?
C13 N13 N23 106.0(7) . . ?
C13 N13 Fe3 134.0(5) . . ?
N23 N13 Fe3 119.6(5) . . ?
C33 N23 N13 109.5(7) . . ?
C33 N23 B3 130.5(7) . . ?
N13 N23 B3 119.8(7) . . ?
N33 C43 C53 110.6(8) . . ?
N33 C43 H43A 124.7 . . ?
C53 C43 H43A 124.7 . . ?
C63 C53 C43 105.0(8) . . ?
C63 C53 H53A 127.5 . . ?
C43 C53 H53A 127.5 . . ?
N43 C63 C53 109.5(8) . . ?
N43 C63 H63A 125.2 . . ?
C53 C63 H63A 125.2 . . ?
C43 N33 N43 106.4(6) . . ?
C43 N33 Fe3 131.6(6) . . ?
N43 N33 Fe3 121.1(5) . . ?
C63 N43 N33 108.3(7) . . ?
C63 N43 B3 134.8(7) . . ?
N33 N43 B3 116.7(6) . . ?
N53 C73 C83 111.5(9) . . ?
N53 C73 H73A 124.3 . . ?
C83 C73 H73A 124.3 . . ?
C93 C83 C73 103.7(10) . . ?
C93 C83 H83A 128.2 . . ?
C73 C83 H83A 128.2 . . ?
N63 C93 C83 109.6(9) . . ?
N63 C93 H93A 125.2 . . ?
C83 C93 H93A 125.2 . . ?
C73 N53 N63 106.1(7) . . ?
C73 N53 Fe3 133.0(6) . . ?
N63 N53 Fe3 120.8(6) . . ?
C93 N63 N53 109.2(8) . . ?
C93 N63 B3 132.4(8) . . ?
N53 N63 B3 117.9(7) . . ?
N83 N73 C123 108.0 . . ?
N83 N73 B3 131.0(10) . . ?
C123 N73 B3 117.3(10) . . ?
N73 N83 C103 108.0 . . ?
N83 C103 C113 108.0 . . ?
N83 C103 H10E 126.0 . . ?
C113 C103 H10E 126.0 . . ?
C103 C113 C123 108.0 . . ?
C103 C113 H11F 126.0 . . ?
C123 C113 H11F 126.0 . . ?
N73 C123 C113 108.0 . . ?
N73 C123 H12F 126.0 . . ?
C113 C123 H12F 126.0 . . ?
N8C N7C C12C 108.0 . . ?
N8C N7C B3 128(3) . . ?
C12C N7C B3 123(3) . . ?
N7C N8C C10C 108.0 . . ?
C11C C10C N8C 108.0 . . ?
C11C C10C H10F 126.0 . . ?
N8C C10C H10F 126.0 . . ?
C10C C11C C12C 108.0 . . ?
C10C C11C H11G 126.0 . . ?
C12C C11C H11G 126.0 . . ?
N7C C12C C11C 108.0 . . ?
N7C C12C H12G 126.0 . . ?
C11C C12C H12G 126.0 . . ?
N93 C133 Fe3 176.4(7) . . ?
C133 N93 Co1 178.5(6) . . ?
N103 C143 Fe3 178.3(8) . . ?
C143 N103 Co3 177.4(7) . . ?
N113 C153 Fe3 177.5(7) . . ?
C153 N113 Co4 178.2(6) . . ?
N14 C14 C24 109.9(10) . . ?
N14 C14 H14A 125.1 . . ?
C24 C14 H14A 125.1 . . ?
C34 C24 C14 106.2(9) . . ?
C34 C24 H24A 126.9 . . ?
C14 C24 H24A 126.9 . . ?
N24 C34 C24 107.1(10) . . ?
N24 C34 H34A 126.5 . . ?
C24 C34 H34A 126.5 . . ?
C14 N14 N24 105.7(8) . . ?
C14 N14 Fe4 132.7(7) . . ?
N24 N14 Fe4 121.6(6) . . ?
C34 N24 N14 111.1(9) . . ?
C34 N24 B4 131.7(10) . . ?
N14 N24 B4 117.2(8) . . ?
N34 C44 C54 110.4(8) . . ?
N34 C44 H44A 124.8 . . ?
C54 C44 H44A 124.8 . . ?
C64 C54 C44 104.9(8) . . ?
C64 C54 H54A 127.6 . . ?
C44 C54 H54A 127.6 . . ?
N44 C64 C54 108.9(9) . . ?
N44 C64 H64A 125.6 . . ?
C54 C64 H64A 125.6 . . ?
C44 N34 N44 107.1(7) . . ?
C44 N34 Fe4 132.1(6) . . ?
N44 N34 Fe4 120.8(5) . . ?
C64 N44 N34 108.7(8) . . ?
C64 N44 B4 132.9(9) . . ?
N34 N44 B4 118.4(7) . . ?
N54 C74 C84 112.4(10) . . ?
N54 C74 H74A 123.8 . . ?
C84 C74 H74A 123.8 . . ?
C94 C84 C74 102.8(10) . . ?
C94 C84 H84A 128.6 . . ?
C74 C84 H84A 128.6 . . ?
N64 C94 C84 110.4(10) . . ?
N64 C94 H94A 124.8 . . ?
C84 C94 H94A 124.8 . . ?
C74 N54 N64 106.3(7) . . ?
C74 N54 Fe4 132.3(6) . . ?
N64 N54 Fe4 121.4(5) . . ?
C94 N64 N54 108.0(9) . . ?
C94 N64 B4 134.6(10) . . ?
N54 N64 B4 117.3(7) . . ?
C124 N74 N84 108.0 . . ?
C124 N74 B4 129.0(14) . . ?
N84 N74 B4 121.4(14) . . ?
C104 N84 N74 108.0 . . ?
C114 C104 N84 108.0 . . ?
C114 C104 H10G 126.0 . . ?
N84 C104 H10G 126.0 . . ?
C104 C114 C124 108.0 . . ?
C104 C114 H11H 126.0 . . ?
C124 C114 H11H 126.0 . . ?
N74 C124 C114 108.0 . . ?
N74 C124 H12H 126.0 . . ?
C114 C124 H12H 126.0 . . ?
N8D N7D C12D 108.0 . . ?
N8D N7D B4 135.5(9) . . ?
C12D N7D B4 115.3(9) . . ?
N7D N8D C10D 108.0 . . ?
C11D C10D N8D 108.0 . . ?
C11D C10D H10H 126.0 . . ?
N8D C10D H10H 126.0 . . ?
C10D C11D C12D 108.0 . . ?
C10D C11D H11I 126.0 . . ?
C12D C11D H11I 126.0 . . ?
C11D C12D N7D 108.0 . . ?
C11D C12D H12I 126.0 . . ?
N7D C12D H12I 126.0 . . ?
N94 C134 Fe4 179.4(8) . . ?
C134 N94 Co2 177.2(6) . . ?
N104 C144 Fe4 177.4(8) . . ?
C144 N104 Co3 178.3(7) . . ?
N114 C154 Fe4 178.0(7) . . ?
C154 N114 Co4 179.7(8) . . ?
N15 C15 C25 110.3(8) . . ?
N15 C15 H15A 124.9 . . ?
C25 C15 H15A 124.9 . . ?
C35 C25 C15 106.6(8) . . ?
C35 C25 H25A 126.7 . . ?
C15 C25 H25A 126.7 . . ?
C25 C35 N25 106.4(8) . . ?
C25 C35 H35A 126.8 . . ?
N25 C35 H35A 126.8 . . ?
C15 N15 N25 106.6(7) . . ?
C15 N15 Co1 133.8(6) . . ?
N25 N15 Co1 119.6(5) . . ?
N15 N25 C35 110.1(7) . . ?
N15 N25 C105 119.0(6) . . ?
C35 N25 C105 130.1(7) . . ?
N35 C45 C55 108.8(8) . . ?
N35 C45 H45A 125.6 . . ?
C55 C45 H45A 125.6 . . ?
C65 C55 C45 107.5(8) . . ?
C65 C55 H55A 126.3 . . ?
C45 C55 H55A 126.3 . . ?
N45 C65 C55 106.4(9) . . ?
N45 C65 H65A 126.8 . . ?
C55 C65 H65A 126.8 . . ?
C45 N35 N45 107.3(7) . . ?
C45 N35 Co1 132.4(7) . . ?
N45 N35 Co1 119.9(5) . . ?
C65 N45 N35 109.9(7) . . ?
C65 N45 C105 131.7(8) . . ?
N35 N45 C105 118.4(6) . . ?
N55 C75 C85 109.8(8) . . ?
N55 C75 H75A 125.1 . . ?
C85 C75 H75A 125.1 . . ?
C95 C85 C75 106.8(8) . . ?
C95 C85 H85A 126.6 . . ?
C75 C85 H85A 126.6 . . ?
C85 C95 N65 108.0(8) . . ?
C85 C95 H95A 126.0 . . ?
N65 C95 H95A 126.0 . . ?
C75 N55 N65 105.4(7) . . ?
C75 N55 Co1 133.6(6) . . ?
N65 N55 Co1 121.0(5) . . ?
C95 N65 N55 110.1(7) . . ?
C95 N65 C105 131.6(8) . . ?
N55 N65 C105 118.1(6) . . ?
N65 C105 N25 107.2(7) . . ?
N65 C105 N45 107.2(6) . . ?
N25 C105 N45 107.8(6) . . ?
N65 C105 C115 111.6(7) . . ?
N25 C105 C115 110.2(7) . . ?
N45 C105 C115 112.6(7) . . ?
O1 C115 C105 108.4(7) . . ?
O1 C115 H11J 110.0 . . ?
C105 C115 H11J 110.0 . . ?
O1 C115 H11K 110.0 . . ?
C105 C115 H11K 110.0 . . ?
H11J C115 H11K 108.4 . . ?
N16 C16 C26 110.8(9) . . ?
N16 C16 H16A 124.6 . . ?
C26 C16 H16A 124.6 . . ?
C36 C26 C16 106.1(9) . . ?
C36 C26 H26A 127.0 . . ?
C16 C26 H26A 127.0 . . ?
N26 C36 C26 107.8(9) . . ?
N26 C36 H36A 126.1 . . ?
C26 C36 H36A 126.1 . . ?
C16 N16 N26 105.8(7) . . ?
C16 N16 Co2 134.1(6) . . ?
N26 N16 Co2 120.1(6) . . ?
C36 N26 N16 109.5(8) . . ?
C36 N26 C106 132.3(8) . . ?
N16 N26 C106 118.1(7) . . ?
N36 C46 C56 109.2(9) . . ?
N36 C46 H46A 125.4 . . ?
C56 C46 H46A 125.4 . . ?
C66 C56 C46 107.4(10) . . ?
C66 C56 H56A 126.3 . . ?
C46 C56 H56A 126.3 . . ?
N46 C66 C56 107.2(9) . . ?
N46 C66 H66A 126.4 . . ?
C56 C66 H66A 126.4 . . ?
C46 N36 N46 106.6(7) . . ?
C46 N36 Co2 133.2(6) . . ?
N46 N36 Co2 120.0(6) . . ?
C66 N46 N36 109.6(8) . . ?
C66 N46 C106 131.9(8) . . ?
N36 N46 C106 118.5(8) . . ?
N56 C76 C86 110.4(8) . . ?
N56 C76 H76A 124.8 . . ?
C86 C76 H76A 124.8 . . ?
C96 C86 C76 105.6(8) . . ?
C96 C86 H86A 127.2 . . ?
C76 C86 H86A 127.2 . . ?
N66 C96 C86 108.1(8) . . ?
N66 C96 H96A 126.0 . . ?
C86 C96 H96A 126.0 . . ?
C76 N56 N66 106.3(6) . . ?
C76 N56 Co2 133.6(6) . . ?
N66 N56 Co2 120.1(5) . . ?
C96 N66 N56 109.7(7) . . ?
C96 N66 C106 132.3(7) . . ?
N56 N66 C106 118.0(6) . . ?
N46 C106 N66 109.2(7) . . ?
N46 C106 N26 107.9(7) . . ?
N66 C106 N26 107.9(8) . . ?
N46 C106 C116 112.2(8) . . ?
N66 C106 C116 109.2(7) . . ?
N26 C106 C116 110.3(7) . . ?
O2 C116 C106 108.9(7) . . ?
O2 C116 H11L 109.9 . . ?
C106 C116 H11L 109.9 . . ?
O2 C116 H11M 109.9 . . ?
C106 C116 H11M 109.9 . . ?
H11L C116 H11M 108.3 . . ?
N17 C17 C27 110.4(9) . . ?
N17 C17 H17A 124.8 . . ?
C27 C17 H17A 124.8 . . ?
C37 C27 C17 107.1(10) . . ?
C37 C27 H27A 126.4 . . ?
C17 C27 H27A 126.4 . . ?
N27 C37 C27 106.7(10) . . ?
N27 C37 H37A 126.6 . . ?
C27 C37 H37A 126.6 . . ?
C17 N17 N27 104.9(8) . . ?
C17 N17 Co3 134.0(7) . . ?
N27 N17 Co3 120.7(5) . . ?
C37 N27 N17 110.8(7) . . ?
C37 N27 C107 131.0(8) . . ?
N17 N27 C107 118.0(7) . . ?
N37 C47 C57 107.8(9) . . ?
N37 C47 H47A 126.1 . . ?
C57 C47 H47A 126.1 . . ?
C67 C57 C47 106.5(9) . . ?
C67 C57 H57A 126.7 . . ?
C47 C57 H57A 126.7 . . ?
C57 C67 N47 108.6(9) . . ?
C57 C67 H67A 125.7 . . ?
N47 C67 H67A 125.7 . . ?
C47 N37 N47 108.4(7) . . ?
C47 N37 Co3 131.6(6) . . ?
N47 N37 Co3 120.0(6) . . ?
N37 N47 C67 108.6(8) . . ?
N37 N47 C107 119.5(6) . . ?
C67 N47 C107 131.8(8) . . ?
N57 C77 C87 111.0(9) . . ?
N57 C77 H77A 124.5 . . ?
C87 C77 H77A 124.5 . . ?
C77 C87 C97 106.0(9) . . ?
C77 C87 H87A 127.0 . . ?
C97 C87 H87A 127.0 . . ?
N67 C97 C87 107.2(9) . . ?
N67 C97 H97A 126.4 . . ?
C87 C97 H97A 126.4 . . ?
C77 N57 N67 105.5(7) . . ?
C77 N57 Co3 133.9(7) . . ?
N67 N57 Co3 120.5(5) . . ?
C97 N67 N57 110.4(8) . . ?
C97 N67 C107 131.3(8) . . ?
N57 N67 C107 118.3(7) . . ?
N67 C107 N27 108.7(7) . . ?
N67 C107 N47 106.6(7) . . ?
N27 C107 N47 106.6(7) . . ?
N67 C107 C117 110.8(8) . . ?
N27 C107 C117 111.6(8) . . ?
N47 C107 C117 112.3(7) . . ?
O3 C117 C107 107.2(8) . . ?
O3 C117 H11N 110.3 . . ?
C107 C117 H11N 110.3 . . ?
O3 C117 H11O 110.3 . . ?
C107 C117 H11O 110.3 . . ?
H11N C117 H11O 108.5 . . ?
N18 C18 C28 111.5(7) . . ?
N18 C18 H18A 124.3 . . ?
C28 C18 H18A 124.3 . . ?
C18 C28 C38 105.2(7) . . ?
C18 C28 H28A 127.4 . . ?
C38 C28 H28A 127.4 . . ?
N28 C38 C28 106.7(7) . . ?
N28 C38 H38A 126.6 . . ?
C28 C38 H38A 126.6 . . ?
C18 N18 N28 105.3(6) . . ?
C18 N18 Co4 133.2(5) . . ?
N28 N18 Co4 121.3(5) . . ?
C38 N28 N18 111.3(6) . . ?
C38 N28 C108 131.0(7) . . ?
N18 N28 C108 117.7(6) . . ?
N38 C48 C58 109.0(8) . . ?
N38 C48 H48A 125.5 . . ?
C58 C48 H48A 125.5 . . ?
C68 C58 C48 106.8(9) . . ?
C68 C58 H58A 126.6 . . ?
C48 C58 H58A 126.6 . . ?
N48 C68 C58 106.8(8) . . ?
N48 C68 H68A 126.6 . . ?
C58 C68 H68A 126.6 . . ?
C48 N38 N48 106.8(7) . . ?
C48 N38 Co4 132.7(6) . . ?
N48 N38 Co4 120.4(5) . . ?
C68 N48 N38 110.6(7) . . ?
C68 N48 C108 130.5(7) . . ?
N38 N48 C108 118.4(6) . . ?
N58 C78 C88 111.0(8) . . ?
N58 C78 H78A 124.5 . . ?
C88 C78 H78A 124.5 . . ?
C98 C88 C78 106.2(8) . . ?
C98 C88 H88A 126.9 . . ?
C78 C88 H88A 126.9 . . ?
N68 C98 C88 106.7(7) . . ?
N68 C98 H98A 126.7 . . ?
C88 C98 H98A 126.7 . . ?
C78 N58 N68 105.6(6) . . ?
C78 N58 Co4 133.5(6) . . ?
N68 N58 Co4 120.9(5) . . ?
C98 N68 N58 110.6(6) . . ?
C98 N68 C108 131.5(7) . . ?
N58 N68 C108 117.8(6) . . ?
N68 C108 N28 108.0(6) . . ?
N68 C108 N48 107.9(6) . . ?
N28 C108 N48 107.3(6) . . ?
N68 C108 C118 110.7(7) . . ?
N28 C108 C118 111.7(6) . . ?
N48 C108 C118 111.1(7) . . ?
O4 C118 C108 108.4(7) . . ?
O4 C118 H11P 110.0 . . ?
C108 C118 H11P 110.0 . . ?
O4 C118 H11Q 110.0 . . ?
C108 C118 H11Q 110.0 . . ?
H11P C118 H11Q 108.4 . . ?
O8 Cl1 O5 109.4(5) . . ?
O8 Cl1 O6 109.6(4) . . ?
O5 Cl1 O6 109.9(4) . . ?
O8 Cl1 O7 110.6(5) . . ?
O5 Cl1 O7 108.4(4) . . ?
O6 Cl1 O7 108.8(4) . . ?
O11P Cl2 O12 63.0(15) . . ?
O11P Cl2 O10 139.3(14) . . ?
O12 Cl2 O10 116.6(7) . . ?
O11P Cl2 O9 107.2(11) . . ?
O12 Cl2 O9 113.8(5) . . ?
O10 Cl2 O9 108.8(4) . . ?
O11P Cl2 O11 51.0(15) . . ?
O12 Cl2 O11 108.3(7) . . ?
O10 Cl2 O11 98.5(7) . . ?
O9 Cl2 O11 109.6(5) . . ?
O11P Cl2 O12P 103.3(18) . . ?
O12 Cl2 O12P 40.3(9) . . ?
O10 Cl2 O12P 86.5(12) . . ?
O9 Cl2 O12P 103.2(8) . . ?
O11 Cl2 O12P 143.0(9) . . ?
O15 Cl3 O16 110.1(5) . . ?
O15 Cl3 O14 109.0(5) . . ?
O16 Cl3 O14 108.6(4) . . ?
O15 Cl3 O13 109.8(4) . . ?
O16 Cl3 O13 109.7(4) . . ?
O14 Cl3 O13 109.8(4) . . ?
O20 Cl4 O18 109.7(5) . . ?
O20 Cl4 O19 109.4(5) . . ?
O18 Cl4 O19 109.5(4) . . ?
O20 Cl4 O17 108.8(4) . . ?
O18 Cl4 O17 109.6(4) . . ?
O19 Cl4 O17 109.8(4) . . ?
C1S N1S C3S 120.3(8) . . ?
C1S N1S C2S 121.3(8) . . ?
C3S N1S C2S 118.5(8) . . ?
O1S C1S N1S 126.6(9) . . ?
O1S C1S H1SA 116.7 . . ?
N1S C1S H1SA 116.7 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C4S N2S C6S 120.1(10) . . ?
C4S N2S C5S 120.5(10) . . ?
C6S N2S C5S 119.4(10) . . ?
O2S C4S N2S 123.6(11) . . ?
O2S C4S H4SA 118.2 . . ?
N2S C4S H4SA 118.2 . . ?
N2S C5S H5SA 109.5 . . ?
N2S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
N2S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
N2S C6S H6SA 109.5 . . ?
N2S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
N2S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C7S N3S C8S 119.1(13) . . ?
C7S N3S C9S 122.9(12) . . ?
C8S N3S C9S 117.7(12) . . ?
O3S C7S N3S 125.1(15) . . ?
O3S C7S H7SA 117.4 . . ?
N3S C7S H7SA 117.4 . . ?
N3S C8S H8SA 109.5 . . ?
N3S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
N3S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
N3S C9S H9SA 109.5 . . ?
N3S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
N3S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
C11S N4S C10S 119.2(10) . . ?
C11S N4S C12S 125.0(14) . . ?
C10S N4S C12S 112.9(14) . . ?
C11S N4S C11T 115.1(13) . . ?
C10S N4S C11T 118.1(13) . . ?
C12S N4S C11T 45.3(13) . . ?
N4S C10S H10I 109.5 . . ?
N4S C10S H10J 109.5 . . ?
H10I C10S H10J 109.5 . . ?
N4S C10S H10K 109.5 . . ?
H10I C10S H10K 109.5 . . ?
H10J C10S H10K 109.5 . . ?
O4S C11S N4S 117.8(13) . . ?
O4S C11S H11R 121.1 . . ?
N4S C11S H11R 121.1 . . ?
N4S C12S H12J 109.5 . . ?
N4S C12S H12K 109.5 . . ?
H12J C12S H12K 109.5 . . ?
N4S C12S H12L 109.5 . . ?
H12J C12S H12L 109.5 . . ?
H12K C12S H12L 109.5 . . ?
O4SA C11T N4S 126(2) . . ?
O4SA C11T H11S 116.8 . . ?
N4S C11T H11S 116.8 . . ?
C13S N5S C15S 130.4(15) . . ?
C13S N5S C14S 117.3(13) . . ?
C15S N5S C14S 112.2(12) . . ?
N5S C13S O5S 121.1(18) . . ?
N5S C13S H13B 119.4 . . ?
O5S C13S H13B 119.4 . . ?
N5S C14S H14B 109.5 . . ?
N5S C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
N5S C14S H14D 109.5 . . ?
H14B C14S H14D 109.5 . . ?
H14C C14S H14D 109.5 . . ?
N5S C15S H15B 109.5 . . ?
N5S C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?
N5S C15S H15D 109.5 . . ?
H15B C15S H15D 109.5 . . ?
H15C C15S H15D 109.5 . . ?
C16S N6S C17S 120.2(14) . . ?
C16S N6S C18S 121.7(13) . . ?
C17S N6S C18S 118.0(12) . . ?
O6S C16S N6S 123.9(16) . . ?
O6S C16S H16B 118.0 . . ?
N6S C16S H16B 118.0 . . ?
N6S C17S H17B 109.5 . . ?
N6S C17S H17C 109.5 . . ?
H17B C17S H17C 109.5 . . ?
N6S C17S H17D 109.5 . . ?
H17B C17S H17D 109.5 . . ?
H17C C17S H17D 109.5 . . ?
N6S C18S H18B 109.5 . . ?
N6S C18S H18C 109.5 . . ?
H18B C18S H18C 109.5 . . ?
N6S C18S H18D 109.5 . . ?
H18B C18S H18D 109.5 . . ?
H18C C18S H18D 109.5 . . ?
C19S N7S C19T 25(2) . . ?
C19S N7S C20S 129(2) . . ?
C19T N7S C20S 104.2(17) . . ?
C19S N7S C21T 99(2) . . ?
C19T N7S C21T 123(2) . . ?
C20S N7S C21T 125.5(18) . . ?
C19S N7S C21S 112(2) . . ?
C19T N7S C21S 136(2) . . ?
C20S N7S C21S 118.8(16) . . ?
C21T N7S C21S 33.5(15) . . ?
N7S C20S H20A 109.5 . . ?
N7S C20S H20B 109.5 . . ?
H20A C20S H20B 109.5 . . ?
N7S C20S H20C 109.5 . . ?
H20A C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?
O7S C19S N7S 136(5) . . ?
O7S C19S H19B 112.1 . . ?
N7S C19S H19B 112.1 . . ?
N7S C21S H21B 109.5 . . ?
N7S C21S H21C 109.5 . . ?
H21B C21S H21C 109.5 . . ?
N7S C21S H21D 109.5 . . ?
H21B C21S H21D 109.5 . . ?
H21C C21S H21D 109.5 . . ?
O7T C19T N7S 129(3) . . ?
O7T C19T H19A 115.7 . . ?
N7S C19T H19A 115.7 . . ?
N7S C21T H21E 109.5 . . ?
N7S C21T H21F 109.5 . . ?
H21E C21T H21F 109.5 . . ?
N7S C21T H21G 109.5 . . ?
H21E C21T H21G 109.5 . . ?
H21F C21T H21G 109.5 . . ?
C22S N8S C22A 44.2(16) . . ?
C22S N8S C23S 145.4(17) . . ?
C22A N8S C23S 103.3(16) . . ?
C22S N8S C24S 104.1(16) . . ?
C22A N8S C24S 146.5(16) . . ?
C23S N8S C24S 109.8(12) . . ?
N8S C23S H23B 109.5 . . ?
N8S C23S H23C 109.5 . . ?
H23B C23S H23C 109.5 . . ?
N8S C23S H23D 109.5 . . ?
H23B C23S H23D 109.5 . . ?
H23C C23S H23D 109.5 . . ?
N8S C24S H24B 109.5 . . ?
N8S C24S H24C 109.5 . . ?
H24B C24S H24C 109.5 . . ?
N8S C24S H24D 109.5 . . ?
H24B C24S H24D 109.5 . . ?
H24C C24S H24D 109.5 . . ?
O8S C22S N8S 114(3) . . ?
O8S C22S H22C 123.1 . . ?
N8S C22S H22C 123.1 . . ?
O8SA C22A N8S 120(3) . . ?
O8SA C22A H22B 119.8 . . ?
N8S C22A H22B 119.8 . . ?
C26S N9S C25S 125.8(11) . . ?
C26S N9S C27A 124.6(17) . . ?
C25S N9S C27A 104.9(16) . . ?
C26S N9S C27S 114.7(17) . . ?
C25S N9S C27S 117.9(16) . . ?
C27A N9S C27S 38.5(16) . . ?
N9S C25S H25B 109.5 . . ?
N9S C25S H25C 109.5 . . ?
H25B C25S H25C 109.5 . . ?
N9S C25S H25D 109.5 . . ?
H25B C25S H25D 109.5 . . ?
H25C C25S H25D 109.5 . . ?
O9S C26S N9S 126.1(14) . . ?
O9S C26S H26B 116.9 . . ?
N9S C26S H26B 116.9 . . ?
N9S C27S H27B 109.5 . . ?
N9S C27S H27C 109.5 . . ?
H27B C27S H27C 109.5 . . ?
N9S C27S H27D 109.5 . . ?
H27B C27S H27D 109.5 . . ?
H27C C27S H27D 109.5 . . ?
N9S C27A H27E 109.5 . . ?
N9S C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
N9S C27A H27G 109.5 . . ?
H27E C27A H27G 109.5 . . ?
H27F C27A H27G 109.5 . . ?
C28S N10S C29S 127.0(15) . . ?
C28S N10S C30S 120.8(15) . . ?
C29S N10S C30S 111.6(13) . . ?
N10S C28S O10S 120.3(18) . . ?
N10S C28S H28B 119.8 . . ?
O10S C28S H28B 119.8 . . ?
N10S C29S H29A 109.5 . . ?
N10S C29S H29B 109.5 . . ?
H29A C29S H29B 109.5 . . ?
N10S C29S H29C 109.5 . . ?
H29A C29S H29C 109.5 . . ?
H29B C29S H29C 109.5 . . ?
N10S C30S H30A 109.5 . . ?
N10S C30S H30B 109.5 . . ?
H30A C30S H30B 109.5 . . ?
N10S C30S H30C 109.5 . . ?
H30A C30S H30C 109.5 . . ?
H30B C30S H30C 109.5 . . ?
N11S C32S H32B 109.5 . . ?
N11S C32S H32C 109.5 . . ?
H32B C32S H32C 109.5 . . ?
N11S C32S H32D 109.5 . . ?
H32B C32S H32D 109.5 . . ?
H32C C32S H32D 109.5 . . ?
N11S C33S H33B 109.5 . . ?
N11S C33S H33C 109.5 . . ?
H33B C33S H33C 109.5 . . ?
N11S C33S H33D 109.5 . . ?
H33B C33S H33D 109.5 . . ?
H33C C33S H33D 109.5 . . ?
N11S C32B H32E 109.5 . . ?
N11S C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
N11S C32B H32G 109.5 . . ?
H32E C32B H32G 109.5 . . ?
H32F C32B H32G 109.5 . . ?
N11S C33B H33E 109.5 . . ?
N11S C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N11S C33B H33G 109.5 . . ?
H33E C33B H33G 109.5 . . ?
H33F C33B H33G 109.5 . . ?
C31S N11S C32S 129.1(13) . . ?
C31S N11S C33S 111.8(12) . . ?
C32S N11S C33S 118.4(14) . . ?
C31S N11S C32B 120.4(14) . . ?
C32S N11S C32B 36.2(11) . . ?
C33S N11S C32B 107.0(14) . . ?
C31S N11S C33B 129.2(14) . . ?
C32S N11S C33B 84.9(14) . . ?
C33S N11S C33B 60.4(13) . . ?
C32B N11S C33B 108.9(15) . . ?
O11B C31S O11S 59.9(16) . . ?
O11B C31S N11S 132(2) . . ?
O11S C31S N11S 144.8(14) . . ?
O11B C31S H31X 74.6 . . ?
O11S C31S H31X 107.6 . . ?
N11S C31S H31X 107.6 . . ?
O11B C31S H31Y 114.2 . . ?
O11S C31S H31Y 67.4 . . ?
N11S C31S H31Y 114.2 . . ?
H31X C31S H31Y 87.4 . . ?
C35S N12S C34S 113(2) . . ?
C35S N12S C36S 145(3) . . ?
C34S N12S C36S 102(3) . . ?
O12S C34S N12S 116(3) . . ?
O12S C34S H34B 121.8 . . ?
N12S C34S H34B 121.8 . . ?
N12S C35S H35B 109.5 . . ?
N12S C35S H35C 109.5 . . ?
H35B C35S H35C 109.5 . . ?
N12S C35S H35D 109.5 . . ?
H35B C35S H35D 109.5 . . ?
H35C C35S H35D 109.5 . . ?
N12S C36S H36B 109.5 . . ?
N12S C36S H36C 109.5 . . ?
H36B C36S H36C 109.5 . . ?
N12S C36S H36D 109.5 . . ?
H36B C36S H36D 109.5 . . ?
H36C C36S H36D 109.5 . . ?
C39S N13S C38S 131(3) . . ?
C39S N13S C37S 125(3) . . ?
C38S N13S C37S 104(3) . . ?
O13S C37S N13S 137(4) . . ?
O13S C37S H37B 111.3 . . ?
N13S C37S H37B 111.3 . . ?
N13S C38S H38B 109.5 . . ?
N13S C38S H38C 109.5 . . ?
H38B C38S H38C 109.5 . . ?
N13S C38S H38D 109.5 . . ?
H38B C38S H38D 109.5 . . ?
H38C C38S H38D 109.5 . . ?
N13S C39S H39A 109.5 . . ?
N13S C39S H39B 109.5 . . ?
H39A C39S H39B 109.5 . . ?
N13S C39S H39C 109.5 . . ?
H39A C39S H39C 109.5 . . ?
H39B C39S H39C 109.5 . . ?
C41U N14S C42S 101(4) . . ?
C41U N14S C40S 26(4) . . ?
C42S N14S C40S 121(5) . . ?
C41U N14S C41S 129(4) . . ?
C42S N14S C41S 129(4) . . ?
C40S N14S C41S 105(4) . . ?
C41U N14S C42U 134(4) . . ?
C42S N14S C42U 33(3) . . ?
C40S N14S C42U 152(5) . . ?
C41S N14S C42U 96(3) . . ?
O14S C40S N14S 114(9) . . ?
O14S C40S H40A 122.8 . . ?
N14S C40S H40A 122.8 . . ?
N14S C41S H41B 109.5 . . ?
N14S C41S H41C 109.5 . . ?
H41B C41S H41C 109.5 . . ?
N14S C41S H41D 109.5 . . ?
H41B C41S H41D 109.5 . . ?
H41C C41S H41D 109.5 . . ?
N14S C42S H42B 109.5 . . ?
N14S C42S H42C 109.5 . . ?
H42B C42S H42C 109.5 . . ?
N14S C42S H42D 109.5 . . ?
H42B C42S H42D 109.5 . . ?
H42C C42S H42D 109.5 . . ?
N14S C41U H41E 109.5 . . ?
N14S C41U H41F 109.5 . . ?
H41E C41U H41F 109.5 . . ?
N14S C41U H41G 109.5 . . ?
H41E C41U H41G 109.5 . . ?
H41F C41U H41G 109.5 . . ?
N14S C42U H42E 109.5 . . ?
N14S C42U H42F 109.5 . . ?
H42E C42U H42F 109.5 . . ?
N14S C42U H42G 109.5 . . ?
H42E C42U H42G 109.5 . . ?
H42F C42U H42G 109.5 . . ?
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 C151 1.899(10) . ?
Fe1 C141 1.905(8) . ?
Fe1 C131 1.907(9) . ?
Fe1 N51 1.994(7) . ?
Fe1 N31 1.999(7) . ?
Fe1 N11 2.012(6) . ?
Fe2 C152 1.887(9) . ?
Fe2 C142 1.891(9) . ?
Fe2 C132 1.905(8) . ?
Fe2 N32 1.990(7) . ?
Fe2 N12 1.993(6) . ?
Fe2 N52 2.017(6) . ?
Fe3 C153 1.896(8) . ?
Fe3 C143 1.913(9) . ?
Fe3 C133 1.921(10) . ?
Fe3 N13 1.976(7) . ?
Fe3 N53 1.999(7) . ?
Fe3 N33 2.018(6) . ?
Fe4 C144 1.880(8) . ?
Fe4 C134 1.890(9) . ?
Fe4 C154 1.895(9) . ?
Fe4 N14 1.993(8) . ?
Fe4 N34 1.993(7) . ?
Fe4 N54 1.997(6) . ?
Co1 N93 1.892(7) . ?
Co1 N91 1.894(7) . ?
Co1 N92 1.910(6) . ?
Co1 N55 1.911(6) . ?
Co1 N15 1.946(6) . ?
Co1 N35 1.952(7) . ?
Co2 N101 1.904(7) . ?
Co2 N94 1.911(8) . ?
Co2 N102 1.915(7) . ?
Co2 N16 1.928(7) . ?
Co2 N36 1.951(7) . ?
Co2 N56 1.955(6) . ?
Co3 N104 1.902(7) . ?
Co3 N103 1.903(7) . ?
Co3 N17 1.904(8) . ?
Co3 N111 1.906(8) . ?
Co3 N37 1.931(6) . ?
Co3 N57 1.934(7) . ?
Co4 N114 1.905(7) . ?
Co4 N112 1.910(7) . ?
Co4 N113 1.911(6) . ?
Co4 N58 1.925(6) . ?
Co4 N18 1.926(6) . ?
Co4 N38 1.941(7) . ?
B1 N7A 1.456(12) . ?
B1 N71 1.490(15) . ?
B1 N61 1.538(13) . ?
B1 N21 1.542(11) . ?
B1 N41 1.547(12) . ?
B2 N72 1.467(13) . ?
B2 N22 1.511(13) . ?
B2 N7B 1.541(15) . ?
B2 N62 1.546(12) . ?
B2 N42 1.557(13) . ?
B3 N73 1.453(14) . ?
B3 N7C 1.52(3) . ?
B3 N23 1.523(13) . ?
B3 N63 1.535(14) . ?
B3 N43 1.536(12) . ?
B4 N7D 1.449(15) . ?
B4 N74 1.51(2) . ?
B4 N44 1.525(13) . ?
B4 N64 1.532(14) . ?
B4 N24 1.570(15) . ?
O1 C115 1.419(10) . ?
O1 H1A 0.8400 . ?
O2 C116 1.402(10) . ?
O2 H2A 0.8400 . ?
O3 C117 1.443(12) . ?
O3 H3A 0.8400 . ?
O4 C118 1.406(10) . ?
O4 H4A 0.8400 . ?
C11 N11 1.357(9) . ?
C11 C21 1.365(11) . ?
C11 H11A 0.9500 . ?
C21 C31 1.341(12) . ?
C21 H21A 0.9500 . ?
C31 N21 1.355(10) . ?
C31 H31A 0.9500 . ?
N11 N21 1.362(8) . ?
C41 N31 1.338(10) . ?
C41 C51 1.379(12) . ?
C41 H41A 0.9500 . ?
C51 C61 1.374(12) . ?
C51 H51A 0.9500 . ?
C61 N41 1.336(11) . ?
C61 H61A 0.9500 . ?
N31 N41 1.382(9) . ?
C71 N51 1.325(11) . ?
C71 C81 1.392(13) . ?
C71 H71A 0.9500 . ?
C81 C91 1.360(14) . ?
C81 H81A 0.9500 . ?
C91 N61 1.340(11) . ?
C91 H91A 0.9500 . ?
N51 N61 1.345(9) . ?
N71 C121 1.4200 . ?
N71 N81 1.4200 . ?
N81 C101 1.4200 . ?
C101 C111 1.4200 . ?
C101 H10A 0.9500 . ?
C111 C121 1.4200 . ?
C111 H11B 0.9500 . ?
C121 H12A 0.9500 . ?
N7A C12A 1.4200 . ?
N7A N8A 1.4200 . ?
N8A C10A 1.4200 . ?
C10A C11A 1.4200 . ?
C10A H10B 0.9500 . ?
C11A C12A 1.4200 . ?
C11A H11C 0.9500 . ?
C12A H12B 0.9500 . ?
C131 N91 1.150(9) . ?
C141 N101 1.155(9) . ?
C151 N111 1.157(10) . ?
C12 N12 1.325(11) . ?
C12 C22 1.369(11) . ?
C12 H12C 0.9500 . ?
C22 C32 1.346(14) . ?
C22 H22A 0.9500 . ?
C32 N22 1.336(11) . ?
C32 H32A 0.9500 . ?
N12 N22 1.372(9) . ?
C42 N32 1.341(10) . ?
C42 C52 1.367(13) . ?
C42 H42A 0.9500 . ?
C52 C62 1.369(13) . ?
C52 H52A 0.9500 . ?
C62 N42 1.343(11) . ?
C62 H62A 0.9500 . ?
N32 N42 1.362(9) . ?
C72 N52 1.343(10) . ?
C72 C82 1.374(12) . ?
C72 H72A 0.9500 . ?
C82 C92 1.341(13) . ?
C82 H82A 0.9500 . ?
C92 N62 1.359(11) . ?
C92 H92A 0.9500 . ?
N52 N62 1.348(9) . ?
N72 N82 1.4200 . ?
N72 C122 1.4200 . ?
N82 C102 1.4200 . ?
C102 C112 1.4200 . ?
C102 H10C 0.9500 . ?
C112 C122 1.4200 . ?
C112 H11D 0.9500 . ?
C122 H12D 0.9500 . ?
N7B C12B 1.4200 . ?
N7B N8B 1.4200 . ?
N8B C10B 1.4200 . ?
C10B C11B 1.4200 . ?
C10B H10D 0.9500 . ?
C11B C12B 1.4200 . ?
C11B H11E 0.9500 . ?
C12B H12E 0.9500 . ?
C132 N92 1.151(9) . ?
C142 N102 1.158(9) . ?
C152 N112 1.148(9) . ?
C13 N13 1.338(10) . ?
C13 C23 1.377(11) . ?
C13 H13A 0.9500 . ?
C23 C33 1.384(13) . ?
C23 H23A 0.9500 . ?
C33 N23 1.354(11) . ?
C33 H33A 0.9500 . ?
N13 N23 1.382(8) . ?
C43 N33 1.328(10) . ?
C43 C53 1.387(12) . ?
C43 H43A 0.9500 . ?
C53 C63 1.360(12) . ?
C53 H53A 0.9500 . ?
C63 N43 1.343(10) . ?
C63 H63A 0.9500 . ?
N33 N43 1.384(9) . ?
C73 N53 1.324(11) . ?
C73 C83 1.411(13) . ?
C73 H73A 0.9500 . ?
C83 C93 1.371(15) . ?
C83 H83A 0.9500 . ?
C93 N63 1.348(12) . ?
C93 H93A 0.9500 . ?
N53 N63 1.377(9) . ?
N73 N83 1.4200 . ?
N73 C123 1.4200 . ?
N83 C103 1.4200 . ?
C103 C113 1.4200 . ?
C103 H10E 0.9500 . ?
C113 C123 1.4200 . ?
C113 H11F 0.9500 . ?
C123 H12F 0.9500 . ?
N7C N8C 1.4200 . ?
N7C C12C 1.4200 . ?
N8C C10C 1.4200 . ?
C10C C11C 1.4200 . ?
C10C H10F 0.9500 . ?
C11C C12C 1.4200 . ?
C11C H11G 0.9500 . ?
C12C H12G 0.9500 . ?
C133 N93 1.157(10) . ?
C143 N103 1.156(10) . ?
C153 N113 1.145(9) . ?
C14 N14 1.342(10) . ?
C14 C24 1.393(14) . ?
C14 H14A 0.9500 . ?
C24 C34 1.372(15) . ?
C24 H24A 0.9500 . ?
C34 N24 1.344(13) . ?
C34 H34A 0.9500 . ?
N14 N24 1.365(10) . ?
C44 N34 1.329(9) . ?
C44 C54 1.386(13) . ?
C44 H44A 0.9500 . ?
C54 C64 1.383(14) . ?
C54 H54A 0.9500 . ?
C64 N44 1.342(11) . ?
C64 H64A 0.9500 . ?
N34 N44 1.374(10) . ?
C74 N54 1.315(11) . ?
C74 C84 1.401(12) . ?
C74 H74A 0.9500 . ?
C84 C94 1.374(16) . ?
C84 H84A 0.9500 . ?
C94 N64 1.350(12) . ?
C94 H94A 0.9500 . ?
N54 N64 1.380(10) . ?
N74 C124 1.4200 . ?
N74 N84 1.4200 . ?
N84 C104 1.4200 . ?
C104 C114 1.4200 . ?
C104 H10G 0.9500 . ?
C114 C124 1.4200 . ?
C114 H11H 0.9500 . ?
C124 H12H 0.9500 . ?
N7D N8D 1.4200 . ?
N7D C12D 1.4200 . ?
N8D C10D 1.4200 . ?
C10D C11D 1.4200 . ?
C10D H10H 0.9500 . ?
C11D C12D 1.4200 . ?
C11D H11I 0.9500 . ?
C12D H12I 0.9500 . ?
C134 N94 1.170(10) . ?
C144 N104 1.170(9) . ?
C154 N114 1.161(9) . ?
C15 N15 1.305(9) . ?
C15 C25 1.386(12) . ?
C15 H15A 0.9500 . ?
C25 C35 1.355(12) . ?
C25 H25A 0.9500 . ?
C35 N25 1.359(10) . ?
C35 H35A 0.9500 . ?
N15 N25 1.356(9) . ?
N25 C105 1.471(10) . ?
C45 N35 1.322(10) . ?
C45 C55 1.381(13) . ?
C45 H45A 0.9500 . ?
C55 C65 1.368(12) . ?
C55 H55A 0.9500 . ?
C65 N45 1.347(11) . ?
C65 H65A 0.9500 . ?
N35 N45 1.365(9) . ?
N45 C105 1.471(10) . ?
C75 N55 1.348(10) . ?
C75 C85 1.387(12) . ?
C75 H75A 0.9500 . ?
C85 C95 1.340(12) . ?
C85 H85A 0.9500 . ?
C95 N65 1.354(10) . ?
C95 H95A 0.9500 . ?
N55 N65 1.367(9) . ?
N65 C105 1.462(10) . ?
C105 C115 1.503(12) . ?
C115 H11J 0.9900 . ?
C115 H11K 0.9900 . ?
C16 N16 1.332(11) . ?
C16 C26 1.385(12) . ?
C16 H16A 0.9500 . ?
C26 C36 1.360(15) . ?
C26 H26A 0.9500 . ?
C36 N26 1.359(11) . ?
C36 H36A 0.9500 . ?
N16 N26 1.376(9) . ?
N26 C106 1.462(11) . ?
C46 N36 1.319(11) . ?
C46 C56 1.367(13) . ?
C46 H46A 0.9500 . ?
C56 C66 1.347(14) . ?
C56 H56A 0.9500 . ?
C66 N46 1.336(13) . ?
C66 H66A 0.9500 . ?
N36 N46 1.363(9) . ?
N46 C106 1.440(12) . ?
C76 N56 1.322(10) . ?
C76 C86 1.386(11) . ?
C76 H76A 0.9500 . ?
C86 C96 1.362(12) . ?
C86 H86A 0.9500 . ?
C96 N66 1.341(10) . ?
C96 H96A 0.9500 . ?
N56 N66 1.367(9) . ?
N66 C106 1.452(10) . ?
C106 C116 1.557(11) . ?
C116 H11L 0.9900 . ?
C116 H11M 0.9900 . ?
C17 N17 1.346(11) . ?
C17 C27 1.378(15) . ?
C17 H17A 0.9500 . ?
C27 C37 1.367(13) . ?
C27 H27A 0.9500 . ?
C37 N27 1.351(12) . ?
C37 H37A 0.9500 . ?
N17 N27 1.382(10) . ?
N27 C107 1.460(10) . ?
C47 N37 1.338(11) . ?
C47 C57 1.416(12) . ?
C47 H47A 0.9500 . ?
C57 C67 1.338(14) . ?
C57 H57A 0.9500 . ?
C67 N47 1.369(11) . ?
C67 H67A 0.9500 . ?
N37 N47 1.348(9) . ?
N47 C107 1.467(11) . ?
C77 N57 1.339(10) . ?
C77 C87 1.368(13) . ?
C77 H77A 0.9500 . ?
C87 C97 1.376(14) . ?
C87 H87A 0.9500 . ?
C97 N67 1.350(11) . ?
C97 H97A 0.9500 . ?
N57 N67 1.363(9) . ?
N67 C107 1.452(11) . ?
C107 C117 1.497(13) . ?
C117 H11N 0.9900 . ?
C117 H11O 0.9900 . ?
C18 N18 1.314(9) . ?
C18 C28 1.380(11) . ?
C18 H18A 0.9500 . ?
C28 C38 1.381(11) . ?
C28 H28A 0.9500 . ?
C38 N28 1.335(10) . ?
C38 H38A 0.9500 . ?
N18 N28 1.361(8) . ?
N28 C108 1.467(9) . ?
C48 N38 1.323(10) . ?
C48 C58 1.384(12) . ?
C48 H48A 0.9500 . ?
C58 C68 1.362(12) . ?
C58 H58A 0.9500 . ?
C68 N48 1.333(10) . ?
C68 H68A 0.9500 . ?
N38 N48 1.353(8) . ?
N48 C108 1.473(11) . ?
C78 N58 1.321(10) . ?
C78 C88 1.395(12) . ?
C78 H78A 0.9500 . ?
C88 C98 1.366(12) . ?
C88 H88A 0.9500 . ?
C98 N68 1.363(10) . ?
C98 H98A 0.9500 . ?
N58 N68 1.373(8) . ?
N68 C108 1.452(10) . ?
C108 C118 1.524(10) . ?
C118 H11P 0.9900 . ?
C118 H11Q 0.9900 . ?
Cl1 O8 1.420(8) . ?
Cl1 O5 1.436(7) . ?
Cl1 O6 1.450(6) . ?
Cl1 O7 1.455(7) . ?
Cl2 O11P 1.32(3) . ?
Cl2 O12 1.385(11) . ?
Cl2 O10 1.414(7) . ?
Cl2 O9 1.434(5) . ?
Cl2 O11 1.468(10) . ?
Cl2 O12P 1.53(3) . ?
Cl3 O15 1.423(7) . ?
Cl3 O16 1.425(7) . ?
Cl3 O14 1.436(6) . ?
Cl3 O13 1.441(5) . ?
Cl4 O20 1.429(7) . ?
Cl4 O18 1.429(7) . ?
Cl4 O19 1.446(7) . ?
Cl4 O17 1.449(7) . ?
O1S C1S 1.221(10) . ?
N1S C1S 1.333(11) . ?
N1S C3S 1.437(11) . ?
N1S C2S 1.449(12) . ?
C1S H1SA 0.9500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O2S C4S 1.225(12) . ?
N2S C4S 1.363(14) . ?
N2S C6S 1.440(14) . ?
N2S C5S 1.453(13) . ?
C4S H4SA 0.9500 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
O3S C7S 1.268(17) . ?
N3S C7S 1.319(18) . ?
N3S C8S 1.427(15) . ?
N3S C9S 1.486(16) . ?
C7S H7SA 0.9500 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
N4S C11S 1.362(14) . ?
N4S C10S 1.415(13) . ?
N4S C12S 1.42(2) . ?
N4S C11T 1.44(2) . ?
C10S H10I 0.9800 . ?
C10S H10J 0.9800 . ?
C10S H10K 0.9800 . ?
O4S C11S 1.291(19) . ?
C11S H11R 0.9500 . ?
C12S H12J 0.9800 . ?
C12S H12K 0.9800 . ?
C12S H12L 0.9800 . ?
O4SA C11T 1.17(2) . ?
C11T H11S 0.9500 . ?
O5S C13S 1.349(19) . ?
N5S C13S 1.232(19) . ?
N5S C15S 1.400(13) . ?
N5S C14S 1.484(17) . ?
C13S H13B 0.9500 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C14S H14D 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?
C15S H15D 0.9800 . ?
O6S C16S 1.304(19) . ?
N6S C16S 1.32(2) . ?
N6S C17S 1.440(14) . ?
N6S C18S 1.453(17) . ?
C16S H16B 0.9500 . ?
C17S H17B 0.9800 . ?
C17S H17C 0.9800 . ?
C17S H17D 0.9800 . ?
C18S H18B 0.9800 . ?
C18S H18C 0.9800 . ?
C18S H18D 0.9800 . ?
N7S C19S 1.31(4) . ?
N7S C19T 1.35(4) . ?
N7S C20S 1.387(15) . ?
N7S C21T 1.48(3) . ?
N7S C21S 1.52(3) . ?
C20S H20A 0.9800 . ?
C20S H20B 0.9800 . ?
C20S H20C 0.9800 . ?
O7S C19S 0.97(4) . ?
C19S H19B 0.9500 . ?
C21S H21B 0.9800 . ?
C21S H21C 0.9800 . ?
C21S H21D 0.9800 . ?
O7T C19T 1.20(4) . ?
C19T H19A 0.9500 . ?
C21T H21E 0.9800 . ?
C21T H21F 0.9800 . ?
C21T H21G 0.9800 . ?
N8S C22S 1.33(4) . ?
N8S C22A 1.39(4) . ?
N8S C23S 1.435(15) . ?
N8S C24S 1.462(15) . ?
C23S H23B 0.9800 . ?
C23S H23C 0.9800 . ?
C23S H23D 0.9800 . ?
C24S H24B 0.9800 . ?
C24S H24C 0.9800 . ?
C24S H24D 0.9800 . ?
O8S C22S 1.19(4) . ?
C22S H22C 0.9500 . ?
O8SA C22A 1.31(4) . ?
C22A H22B 0.9500 . ?
O9S C26S 1.226(14) . ?
N9S C26S 1.314(16) . ?
N9S C25S 1.461(15) . ?
N9S C27A 1.508(10) . ?
N9S C27S 1.511(10) . ?
C25S H25B 0.9800 . ?
C25S H25C 0.9800 . ?
C25S H25D 0.9800 . ?
C26S H26B 0.9500 . ?
C27S H27B 0.9800 . ?
C27S H27C 0.9800 . ?
C27S H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C27A H27G 0.9800 . ?
O10S C28S 1.282(17) . ?
N10S C28S 1.263(17) . ?
N10S C29S 1.390(16) . ?
N10S C30S 1.541(19) . ?
C28S H28B 0.9500 . ?
C29S H29A 0.9800 . ?
C29S H29B 0.9800 . ?
C29S H29C 0.9800 . ?
C30S H30A 0.9800 . ?
C30S H30B 0.9800 . ?
C30S H30C 0.9800 . ?
O11S C31S 1.225(17) . ?
C32S N11S 1.374(19) . ?
C32S H32B 0.9800 . ?
C32S H32C 0.9800 . ?
C32S H32D 0.9800 . ?
C33S N11S 1.441(18) . ?
C33S H33B 0.9800 . ?
C33S H33C 0.9800 . ?
C33S H33D 0.9800 . ?
O11B C31S 1.00(2) . ?
C32B N11S 1.51(3) . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C32B H32G 0.9800 . ?
C33B N11S 1.65(3) . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C33B H33G 0.9800 . ?
N11S C31S 1.308(14) . ?
C31S H31X 0.9500 . ?
C31S H31Y 0.9500 . ?
O12S C34S 1.31(3) . ?
N12S C35S 1.42(3) . ?
N12S C34S 1.44(3) . ?
N12S C36S 1.48(3) . ?
C34S H34B 0.9500 . ?
C35S H35B 0.9800 . ?
C35S H35C 0.9800 . ?
C35S H35D 0.9800 . ?
C36S H36B 0.9800 . ?
C36S H36C 0.9800 . ?
C36S H36D 0.9800 . ?
N13S C39S 1.28(3) . ?
N13S C38S 1.45(3) . ?
N13S C37S 1.45(4) . ?
O13S C37S 1.18(4) . ?
C37S H37B 0.9500 . ?
C38S H38B 0.9800 . ?
C38S H38C 0.9800 . ?
C38S H38D 0.9800 . ?
C39S H39A 0.9800 . ?
C39S H39B 0.9800 . ?
C39S H39C 0.9800 . ?
N14S C41U 1.38(7) . ?
N14S C42S 1.52(7) . ?
N14S C40S 1.55(10) . ?
N14S C41S 1.63(4) . ?
N14S C42U 1.85(6) . ?
O14S C40S 1.15(9) . ?
C40S H40A 0.9500 . ?
C41S H41B 0.9800 . ?
C41S H41C 0.9800 . ?
C41S H41D 0.9800 . ?
C42S H42B 0.9800 . ?
C42S H42C 0.9800 . ?
C42S H42D 0.9800 . ?
C41U H41E 0.9800 . ?
C41U H41F 0.9800 . ?
C41U H41G 0.9800 . ?
C42U H42E 0.9800 . ?
C42U H42F 0.9800 . ?
C42U H42G 0.9800 . ?
