#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:59:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178763 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/17/4101739.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_4101739
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                 102.4440(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.2662(2)
_cell_length_b                   23.5797(2)
_cell_length_c                   35.5970(3)
_cell_measurement_reflns_used    36457
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_cell_volume                     20709.4(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      90(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            68130
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.7866
_exptl_absorpt_correction_T_min  0.7237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.374
_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         1.197
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2806
_refine_ls_number_reflns         35972
_refine_ls_number_restraints     1654
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0939
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1998P)²+25.5127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2757
_refine_ls_wR_factor_ref         0.3244
_reflns_number_gt                20878
_reflns_number_total             35972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0757632si20070801_012221.cif
_cod_data_source_block           k06017
_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               4101739
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 0.86691(4) 0.44995(5) 0.17500(3) 0.0480(3) Uani 1 1 d . F .
Fe2 Fe 0.57314(4) 0.43002(4) 0.18179(2) 0.0408(2) Uani 1 1 d . . .
Fe3 Fe 0.77496(4) 0.23053(4) 0.29525(3) 0.0426(3) Uani 1 1 d . . .
Fe4 Fe 0.77768(4) 0.53286(4) 0.35312(2) 0.0386(2) Uani 1 1 d . G .
Co1 Co 0.72317(4) 0.58253(4) 0.20913(2) 0.0438(2) Uani 1 1 d . . .
Co2 Co 0.72023(4) 0.29409(4) 0.15420(2) 0.0448(3) Uani 1 1 d . . .
Co3 Co 0.63503(3) 0.37450(4) 0.32424(2) 0.0362(2) Uani 1 1 d . . .
Co4 Co 0.91567(3) 0.39242(4) 0.31827(2) 0.0446(2) Uani 1 1 d . . .
B1 B 0.9423(4) 0.4802(5) 0.1201(3) 0.067(3) Uani 1 1 d . . .
B2 B 0.4535(3) 0.4467(4) 0.1390(2) 0.050(2) Uani 1 1 d . . .
B3 B 0.7893(4) 0.1052(4) 0.3225(3) 0.065(2) Uani 1 1 d . . .
B4 B 0.7972(3) 0.6166(4) 0.4220(2) 0.0472(19) Uani 1 1 d . . .
O1 O 0.7113(6) 0.8109(7) 0.1929(5) 0.113(5) Uani 0.50 1 d PU A 1
H1A H 0.7049 0.8443 0.1848 0.170 Uiso 0.50 1 calc PR A 1
O1' O 0.7251(8) 0.7803(8) 0.1384(6) 0.141(6) Uani 0.50 1 d PU A 2
H1'A H 0.7193 0.8129 0.1289 0.212 Uiso 0.50 1 calc PR A 2
O2 O 0.6429(3) 0.1690(3) 0.02716(19) 0.110(2) Uani 1 1 d U . .
H2A H 0.6381 0.1455 0.0090 0.165 Uiso 1 1 calc R . .
O3 O 0.5167(3) 0.3609(3) 0.43308(17) 0.0844(18) Uani 1 1 d . . .
H3A H 0.4951 0.3519 0.4470 0.127 Uiso 1 1 calc R . .
O4 O 1.1316(3) 0.3752(4) 0.3738(3) 0.136(3) Uani 1 1 d . . .
H4A H 1.1627 0.3690 0.3872 0.203 Uiso 1 1 calc R . .
Cl1 Cl 0.64944(12) 0.50125(13) 0.01171(6) 0.0873(8) Uani 1 1 d . . .
O5 O 0.6620(2) 0.4904(3) 0.05260(14) 0.0785(17) Uani 1 1 d . B .
O6 O 0.6934(9) 0.4859(9) -0.0063(7) 0.113(6) Uani 0.675(11) 1 d PU B 1
O7 O 0.6014(4) 0.4670(5) -0.0070(2) 0.090(4) Uani 0.675(11) 1 d PU B 1
O8 O 0.6360(7) 0.5563(5) 0.0037(3) 0.103(4) Uani 0.675(11) 1 d PU B 1
O6' O 0.6846(17) 0.4652(14) -0.0041(13) 0.074(7) Uani 0.325(11) 1 d PU B 2
O7' O 0.6079(12) 0.5306(16) 0.0038(7) 0.110(7) Uani 0.325(11) 1 d PU B 2
O8' O 0.6881(11) 0.5571(10) 0.0104(5) 0.096(7) Uani 0.325(11) 1 d PU B 2
Cl2 Cl 0.49995(8) 0.13890(8) 0.19414(5) 0.0582(5) Uani 1 1 d . . .
O9 O 0.4857(2) 0.1578(2) 0.15510(14) 0.0692(15) Uani 1 1 d . C .
O10 O 0.5376(2) 0.0925(2) 0.19777(16) 0.0726(15) Uani 1 1 d . C .
O11 O 0.5151(9) 0.1806(8) 0.2201(5) 0.073(4) Uani 0.61(3) 1 d PU C 1
O12 O 0.4491(5) 0.1114(8) 0.2026(4) 0.058(4) Uani 0.61(3) 1 d PU C 1
O11' O 0.5396(12) 0.1859(12) 0.2148(9) 0.067(7) Uani 0.39(3) 1 d PU C 2
O12' O 0.4575(8) 0.1415(14) 0.2125(6) 0.067(5) Uani 0.39(3) 1 d PU C 2
Cl3 Cl 0.99571(10) 0.18287(13) 0.19737(7) 0.0887(8) Uani 1 1 d . . .
O13 O 1.0125(7) 0.1406(6) 0.2187(4) 0.125(4) Uani 0.714(12) 1 d PU D 1
O14 O 1.0407(3) 0.2268(4) 0.2019(3) 0.093(4) Uani 0.714(12) 1 d P D 1
O13' O 0.9633(15) 0.1200(14) 0.2051(9) 0.131(9) Uani 0.286(12) 1 d PU D 2
O14' O 1.0429(12) 0.1313(13) 0.2125(8) 0.102(7) Uani 0.286(12) 1 d PU D 2
O15 O 0.9515(3) 0.2121(3) 0.2090(2) 0.112(2) Uani 1 1 d . D .
O16 O 0.9820(2) 0.1716(3) 0.15741(17) 0.0874(19) Uani 1 1 d . D .
Cl4 Cl 0.83358(9) 0.30983(10) 0.49116(6) 0.0714(6) Uani 1 1 d . . .
O17 O 0.8207(2) 0.3283(2) 0.45194(14) 0.0677(15) Uani 1 1 d . E .
O18 O 0.7937(3) 0.2719(3) 0.49939(19) 0.098(2) Uani 1 1 d . E .
O19 O 0.8798(6) 0.2704(7) 0.4951(4) 0.087(4) Uani 0.637(19) 1 d PU E 1
O20 O 0.8479(7) 0.3534(6) 0.5176(3) 0.088(4) Uani 0.637(19) 1 d PU E 1
O19' O 0.8890(9) 0.3032(13) 0.5056(7) 0.092(6) Uani 0.363(19) 1 d PU E 2
O20' O 0.8093(14) 0.3604(9) 0.5092(7) 0.098(7) Uani 0.363(19) 1 d PU E 2
N11 N 0.9215(2) 0.4004(3) 0.15999(17) 0.0552(15) Uani 1 1 d . . .
N21 N 0.9515(3) 0.4186(3) 0.13536(19) 0.0633(17) Uani 1 1 d . F .
N31 N 0.8450(2) 0.4719(3) 0.12068(15) 0.0512(15) Uani 1 1 d . . .
N41 N 0.8824(3) 0.4841(3) 0.09955(17) 0.0588(16) Uani 1 1 d . F .
N51 N 0.9211(2) 0.5109(3) 0.18174(16) 0.0508(14) Uani 1 1 d . . .
N61 N 0.9520(2) 0.5199(3) 0.15509(17) 0.0594(16) Uani 1 1 d . F .
N91 N 0.7816(2) 0.5288(3) 0.19652(16) 0.0515(15) Uani 1 1 d . F .
N101 N 0.7778(2) 0.3584(3) 0.16307(16) 0.0503(14) Uani 1 1 d . F .
N111 N 0.8983(2) 0.4161(3) 0.26014(18) 0.0496(14) Uani 1 1 d . F .
C11 C 0.9359(4) 0.3463(4) 0.1690(3) 0.079(3) Uani 1 1 d . F .
H11A H 0.9208 0.3228 0.1857 0.094 Uiso 1 1 calc R . .
C21 C 0.9761(5) 0.3304(6) 0.1501(4) 0.126(5) Uani 1 1 d . . .
H21A H 0.9951 0.2954 0.1517 0.151 Uiso 1 1 calc R F .
C31 C 0.9822(5) 0.3791(6) 0.1276(4) 0.110(4) Uani 1 1 d . F .
H31A H 1.0053 0.3818 0.1099 0.132 Uiso 1 1 calc R . .
C41 C 0.7966(3) 0.4785(3) 0.0974(2) 0.062(2) Uani 1 1 d . F .
H41A H 0.7630 0.4721 0.1046 0.074 Uiso 1 1 calc R . .
C51 C 0.8019(4) 0.4959(4) 0.0612(2) 0.080(3) Uani 1 1 d . . .
H51A H 0.7739 0.5046 0.0395 0.096 Uiso 1 1 calc R F .
C61 C 0.8557(4) 0.4977(4) 0.0637(2) 0.079(3) Uani 1 1 d U F .
H61A H 0.8726 0.5072 0.0431 0.095 Uiso 1 1 calc R . .
C71 C 0.9348(3) 0.5514(4) 0.2082(2) 0.065(2) Uani 1 1 d . F .
H71A H 0.9200 0.5557 0.2304 0.078 Uiso 1 1 calc R . .
C81 C 0.9747(4) 0.5869(4) 0.1983(3) 0.084(3) Uani 1 1 d . . .
H81A H 0.9917 0.6190 0.2119 0.101 Uiso 1 1 calc R F .
C91 C 0.9836(4) 0.5646(5) 0.1641(3) 0.090(3) Uani 1 1 d . F .
H91A H 1.0081 0.5790 0.1496 0.108 Uiso 1 1 calc R . .
N71 N 0.9767(5) 0.4973(6) 0.0935(4) 0.094(3) Uani 0.50 1 d PGU F 1
N81 N 0.9604(5) 0.5161(7) 0.0549(4) 0.113(3) Uani 0.50 1 d PGU F 1
C101 C 1.0077(6) 0.5290(7) 0.0412(3) 0.117(3) Uani 0.50 1 d PGU F 1
H10F H 1.0087 0.5425 0.0162 0.140 Uiso 0.50 1 calc PR F 1
C111 C 1.0534(5) 0.5182(7) 0.0713(4) 0.105(3) Uani 0.50 1 d PGU F 1
H11I H 1.0903 0.5233 0.0701 0.126 Uiso 0.50 1 calc PR F 1
C121 C 1.0342(5) 0.4986(7) 0.1037(3) 0.096(3) Uani 0.50 1 d PGU F 1
H12G H 1.0561 0.4882 0.1279 0.115 Uiso 0.50 1 calc PR F 1
N7A N 0.9800(6) 0.4907(7) 0.0948(4) 0.094(3) Uani 0.50 1 d PGU F 2
N8A N 0.9906(6) 0.5453(5) 0.0814(4) 0.115(3) Uani 0.50 1 d PGU F 2
C10A C 1.0221(7) 0.5384(6) 0.0532(4) 0.116(3) Uani 0.50 1 d PGU F 2
H10E H 1.0350 0.5679 0.0393 0.139 Uiso 0.50 1 calc PR F 2
C11A C 1.0311(6) 0.4794(7) 0.0492(4) 0.110(3) Uani 0.50 1 d PGU F 2
H11H H 1.0511 0.4627 0.0323 0.132 Uiso 0.50 1 calc PR F 2
C12A C 1.0051(7) 0.4500(5) 0.0750(5) 0.105(3) Uani 0.50 1 d PGU F 2
H12F H 1.0046 0.4100 0.0784 0.126 Uiso 0.50 1 calc PR F 2
C131 C 0.8137(3) 0.4992(3) 0.18916(19) 0.0468(16) Uani 1 1 d . . .
C141 C 0.8119(3) 0.3914(4) 0.16771(19) 0.0528(18) Uani 1 1 d . . .
C151 C 0.8866(3) 0.4286(3) 0.2283(2) 0.0479(17) Uani 1 1 d . . .
N12 N 0.5231(2) 0.4874(2) 0.19374(14) 0.0426(13) Uani 1 1 d . . .
N22 N 0.4721(2) 0.4909(2) 0.17180(14) 0.0448(13) Uani 1 1 d . . .
N32 N 0.5462(2) 0.4479(3) 0.12643(15) 0.0505(14) Uani 1 1 d . . .
N42 N 0.4914(2) 0.4518(3) 0.11088(15) 0.0547(15) Uani 1 1 d . . .
N52 N 0.5148(2) 0.3737(2) 0.17569(14) 0.0457(13) Uani 1 1 d . . .
N62 N 0.4629(2) 0.3870(3) 0.15733(16) 0.0523(15) Uani 1 1 d . . .
N92 N 0.6631(2) 0.5200(3) 0.19598(14) 0.0482(14) Uani 1 1 d . . .
N102 N 0.6580(2) 0.3462(3) 0.16464(14) 0.0491(14) Uani 1 1 d . . .
N112 N 0.6116(2) 0.3983(2) 0.26692(14) 0.0423(13) Uani 1 1 d . . .
C12 C 0.5283(3) 0.5322(3) 0.21740(18) 0.0463(16) Uani 1 1 d . . .
H12C H 0.5600 0.5405 0.2364 0.056 Uiso 1 1 calc R . .
C22 C 0.4827(3) 0.5643(3) 0.2109(2) 0.0553(19) Uani 1 1 d . . .
H22A H 0.4764 0.5979 0.2240 0.066 Uiso 1 1 calc R . .
C32 C 0.4477(3) 0.5380(3) 0.1815(2) 0.0527(18) Uani 1 1 d . . .
H32A H 0.4122 0.5506 0.1698 0.063 Uiso 1 1 calc R . .
C42 C 0.5719(3) 0.4498(3) 0.09762(18) 0.059(2) Uani 1 1 d . . .
H42A H 0.6101 0.4476 0.1003 0.070 Uiso 1 1 calc R . .
C52 C 0.5342(4) 0.4553(4) 0.0626(2) 0.082(3) Uani 1 1 d . . .
H52A H 0.5415 0.4583 0.0376 0.099 Uiso 1 1 calc R . .
C62 C 0.4840(4) 0.4556(4) 0.0724(2) 0.077(3) Uani 1 1 d . . .
H62A H 0.4500 0.4580 0.0548 0.092 Uiso 1 1 calc R . .
C72 C 0.5145(3) 0.3188(3) 0.1839(2) 0.0577(19) Uani 1 1 d . . .
H72A H 0.5452 0.2978 0.1967 0.069 Uiso 1 1 calc R . .
C82 C 0.4624(3) 0.2961(4) 0.1707(3) 0.072(2) Uani 1 1 d . . .
H82B H 0.4509 0.2580 0.1726 0.087 Uiso 1 1 calc R . .
C92 C 0.4317(3) 0.3420(3) 0.1545(2) 0.068(2) Uani 1 1 d . . .
H92A H 0.3941 0.3411 0.1432 0.082 Uiso 1 1 calc R . .
N72 N 0.3941(2) 0.4567(3) 0.12170(16) 0.0560(16) Uani 1 1 d . . .
N82 N 0.3574(3) 0.4446(4) 0.1433(2) 0.090(2) Uani 1 1 d . . .
C102 C 0.3103(3) 0.4668(4) 0.1272(3) 0.080(3) Uani 1 1 d . . .
H10C H 0.2770 0.4599 0.1347 0.096 Uiso 1 1 calc R . .
C112 C 0.3172(4) 0.5022(5) 0.0974(3) 0.102(3) Uani 1 1 d U . .
H11D H 0.2911 0.5266 0.0823 0.122 Uiso 1 1 calc R . .
C122 C 0.3711(4) 0.4939(5) 0.0946(3) 0.094(3) Uani 1 1 d . . .
H12D H 0.3884 0.5117 0.0765 0.113 Uiso 1 1 calc R . .
C132 C 0.6302(3) 0.4852(3) 0.18937(16) 0.0429(16) Uani 1 1 d . . .
C142 C 0.6254(3) 0.3771(3) 0.17064(17) 0.0463(16) Uani 1 1 d . . .
C152 C 0.5977(3) 0.4097(3) 0.23493(19) 0.0424(15) Uani 1 1 d . . .
N13 N 0.7944(2) 0.2033(3) 0.34902(16) 0.0527(15) Uani 1 1 d . . .
N23 N 0.7991(2) 0.1466(3) 0.35736(18) 0.0586(16) Uani 1 1 d . . .
N33 N 0.7206(2) 0.1696(2) 0.28509(16) 0.0495(14) Uani 1 1 d . . .
N43 N 0.7318(2) 0.1163(2) 0.29955(18) 0.0563(16) Uani 1 1 d . . .
N53 N 0.8273(2) 0.1765(3) 0.28260(17) 0.0521(15) Uani 1 1 d . . .
N63 N 0.8286(2) 0.1227(3) 0.29683(19) 0.0617(17) Uani 1 1 d . . .
N73 N 0.7991(3) 0.0442(3) 0.3335(3) 0.091(2) Uani 1 1 d . . .
N83 N 0.8312(6) 0.0238(6) 0.3641(4) 0.162(4) Uani 1 1 d U . .
N93 N 0.7419(2) 0.2686(2) 0.21134(16) 0.0439(13) Uani 1 1 d . . .
N103 N 0.6925(2) 0.3164(2) 0.31285(14) 0.0425(13) Uani 1 1 d . . .
N113 N 0.8586(2) 0.3272(3) 0.30904(15) 0.0491(14) Uani 1 1 d . . .
C13 C 0.8020(3) 0.2316(4) 0.38238(19) 0.059(2) Uani 1 1 d . . .
H13A H 0.8010 0.2716 0.3853 0.071 Uiso 1 1 calc R . .
C23 C 0.8115(4) 0.1913(5) 0.4124(2) 0.082(3) Uani 1 1 d . . .
H23A H 0.8186 0.1987 0.4393 0.098 Uiso 1 1 calc R . .
C33 C 0.8086(4) 0.1390(4) 0.3947(3) 0.077(3) Uani 1 1 d . . .
H33A H 0.8128 0.1034 0.4075 0.093 Uiso 1 1 calc R . .
C43 C 0.6684(3) 0.1691(3) 0.2655(2) 0.0525(18) Uani 1 1 d . . .
H43A H 0.6498 0.2005 0.2521 0.063 Uiso 1 1 calc R . .
C53 C 0.6463(3) 0.1163(4) 0.2679(2) 0.067(2) Uani 1 1 d . . .
H53A H 0.6103 0.1047 0.2569 0.080 Uiso 1 1 calc R . .
C63 C 0.6864(4) 0.0843(3) 0.2892(3) 0.071(2) Uani 1 1 d . . .
H63A H 0.6831 0.0456 0.2958 0.085 Uiso 1 1 calc R . .
C73 C 0.8643(3) 0.1780(3) 0.2611(2) 0.058(2) Uani 1 1 d . . .
H73A H 0.8719 0.2105 0.2474 0.070 Uiso 1 1 calc R . .
C83 C 0.8896(3) 0.1276(4) 0.2610(3) 0.077(3) Uani 1 1 d . . .
H83B H 0.9176 0.1185 0.2480 0.092 Uiso 1 1 calc R . .
C93 C 0.8664(3) 0.0923(4) 0.2835(3) 0.079(3) Uani 1 1 d . . .
H93A H 0.8752 0.0535 0.2889 0.095 Uiso 1 1 calc R . .
C103 C 0.8359(7) -0.0362(6) 0.3578(5) 0.148(5) Uani 1 1 d U . .
H10D H 0.8562 -0.0626 0.3754 0.178 Uiso 1 1 calc R . .
C113 C 0.8063(6) -0.0479(5) 0.3224(6) 0.146(6) Uani 1 1 d . . .
H11E H 0.8035 -0.0837 0.3098 0.176 Uiso 1 1 calc R . .
C123 C 0.7818(4) -0.0001(4) 0.3084(4) 0.098(3) Uani 1 1 d . . .
H12E H 0.7561 0.0031 0.2847 0.117 Uiso 1 1 calc R . .
C133 C 0.7547(2) 0.2555(3) 0.24244(19) 0.0405(15) Uani 1 1 d . . .
C143 C 0.7237(3) 0.2844(3) 0.30675(17) 0.0411(15) Uani 1 1 d . . .
C153 C 0.8271(3) 0.2904(3) 0.30418(18) 0.0450(16) Uani 1 1 d . . .
N14 N 0.8309(2) 0.5949(2) 0.36242(15) 0.0453(13) Uani 1 1 d . . .
N24 N 0.8344(2) 0.6300(2) 0.39330(15) 0.0471(14) Uani 1 1 d . G .
N34 N 0.7998(2) 0.5129(2) 0.40777(15) 0.0455(13) Uani 1 1 d . . .
N44 N 0.8086(2) 0.5553(2) 0.43477(15) 0.0489(14) Uani 1 1 d . G .
N54 N 0.7244(2) 0.5858(2) 0.36709(14) 0.0407(12) Uani 1 1 d . . .
N64 N 0.7390(2) 0.6207(2) 0.39857(15) 0.0465(14) Uani 1 1 d . G .
N94 N 0.7430(2) 0.5618(2) 0.26718(16) 0.0454(13) Uani 1 1 d . G .
N104 N 0.6920(2) 0.4384(2) 0.33697(14) 0.0410(12) Uani 1 1 d . G .
N114 N 0.8603(2) 0.4504(2) 0.33187(15) 0.0458(13) Uani 1 1 d . G .
C14 C 0.8663(3) 0.6150(3) 0.3422(2) 0.059(2) Uani 1 1 d . G .
H14A H 0.8727 0.5987 0.3192 0.071 Uiso 1 1 calc R . .
C24 C 0.8919(4) 0.6627(4) 0.3601(3) 0.082(3) Uani 1 1 d . . .
H24A H 0.9185 0.6853 0.3519 0.098 Uiso 1 1 calc R G .
C34 C 0.8706(3) 0.6705(4) 0.3920(2) 0.068(2) Uani 1 1 d . G .
H34A H 0.8802 0.7001 0.4103 0.082 Uiso 1 1 calc R . .
C44 C 0.8109(3) 0.4641(3) 0.4264(2) 0.061(2) Uani 1 1 d . G .
H44A H 0.8085 0.4278 0.4145 0.074 Uiso 1 1 calc R . .
C54 C 0.8263(4) 0.4732(4) 0.4646(2) 0.085(3) Uani 1 1 d U . .
H54A H 0.8362 0.4454 0.4841 0.102 Uiso 1 1 calc R G .
C64 C 0.8247(4) 0.5305(4) 0.4696(2) 0.081(3) Uani 1 1 d . G .
H64A H 0.8334 0.5498 0.4936 0.098 Uiso 1 1 calc R . .
C74 C 0.6726(3) 0.5966(3) 0.3511(2) 0.0495(17) Uani 1 1 d . G .
H74A H 0.6523 0.5780 0.3289 0.059 Uiso 1 1 calc R . .
C84 C 0.6529(3) 0.6382(4) 0.3710(2) 0.075(3) Uani 1 1 d . . .
H84A H 0.6174 0.6539 0.3655 0.089 Uiso 1 1 calc R G .
C94 C 0.6954(3) 0.6526(4) 0.4010(2) 0.071(2) Uani 1 1 d . G .
H94A H 0.6941 0.6803 0.4202 0.085 Uiso 1 1 calc R . .
N74 N 0.8054(5) 0.6566(5) 0.4536(2) 0.065(2) Uani 0.50 1 d PGU G 1
N84 N 0.7710(4) 0.6577(5) 0.4803(3) 0.075(2) Uani 0.50 1 d PGU G 1
C104 C 0.7992(5) 0.6855(5) 0.5142(3) 0.076(3) Uani 0.50 1 d PGU G 1
H10B H 0.7858 0.6922 0.5367 0.091 Uiso 0.50 1 calc PR G 1
C114 C 0.8510(4) 0.7015(5) 0.5083(3) 0.072(3) Uani 0.50 1 d PGU G 1
H11G H 0.8783 0.7208 0.5263 0.086 Uiso 0.50 1 calc PR G 1
C124 C 0.8548(4) 0.6836(5) 0.4709(3) 0.062(2) Uani 0.50 1 d PGU G 1
H12B H 0.8851 0.6888 0.4595 0.074 Uiso 0.50 1 calc PR G 1
N7B N 0.8093(5) 0.6549(4) 0.4556(3) 0.063(2) Uani 0.50 1 d PGU G 2
N8B N 0.8562(5) 0.6571(4) 0.4859(3) 0.075(2) Uani 0.50 1 d PGU G 2
C10B C 0.8611(5) 0.7132(5) 0.5007(3) 0.076(3) Uani 0.50 1 d PGU G 2
H10A H 0.8889 0.7267 0.5212 0.092 Uiso 0.50 1 calc PR G 2
C11B C 0.8173(5) 0.7457(4) 0.4797(4) 0.084(3) Uani 0.50 1 d PGU G 2
H11F H 0.8105 0.7846 0.4836 0.101 Uiso 0.50 1 calc PR G 2
C12B C 0.7852(4) 0.7096(5) 0.4518(3) 0.076(3) Uani 0.50 1 d PGU G 2
H12A H 0.7533 0.7203 0.4338 0.091 Uiso 0.50 1 calc PR G 2
C134 C 0.7557(2) 0.5507(3) 0.29936(19) 0.0391(15) Uani 1 1 d . . .
C144 C 0.7249(3) 0.4729(3) 0.34331(17) 0.0416(15) Uani 1 1 d . . .
C154 C 0.8298(3) 0.4810(3) 0.33972(17) 0.0411(15) Uani 1 1 d . . .
N15 N 0.7014(2) 0.6146(3) 0.15261(17) 0.0573(16) Uani 1 1 d . . .
N25 N 0.6995(3) 0.6703(3) 0.14550(18) 0.0618(17) Uani 1 1 d . . .
N35 N 0.7788(2) 0.6527(3) 0.21631(17) 0.0554(15) Uani 1 1 d . . .
N45 N 0.7619(3) 0.7046(3) 0.20152(19) 0.0618(17) Uani 1 1 d . . .
N55 N 0.6702(2) 0.6469(3) 0.22021(16) 0.0513(15) Uani 1 1 d . . .
N65 N 0.6681(3) 0.6985(3) 0.20243(18) 0.0603(16) Uani 1 1 d . . .
C15 C 0.6917(3) 0.5895(4) 0.1180(2) 0.066(2) Uani 1 1 d . . .
H15A H 0.6904 0.5497 0.1137 0.079 Uiso 1 1 calc R . .
C25 C 0.6841(4) 0.6299(5) 0.0897(2) 0.086(3) Uani 1 1 d . . .
H25A H 0.6768 0.6231 0.0628 0.103 Uiso 1 1 calc R . .
C35 C 0.6889(4) 0.6817(5) 0.1073(3) 0.093(3) Uani 1 1 d . . .
H35A H 0.6856 0.7179 0.0953 0.112 Uiso 1 1 calc R . .
C45 C 0.8284(3) 0.6598(4) 0.2370(2) 0.064(2) Uani 1 1 d . . .
H45A H 0.8501 0.6306 0.2509 0.076 Uiso 1 1 calc R . .
C55 C 0.8443(4) 0.7154(5) 0.2354(3) 0.090(3) Uani 1 1 d . . .
H55A H 0.8780 0.7317 0.2478 0.108 Uiso 1 1 calc R . .
C65 C 0.8024(5) 0.7418(4) 0.2130(3) 0.093(3) Uani 1 1 d . . .
H65A H 0.8014 0.7808 0.2061 0.112 Uiso 1 1 calc R . .
C75 C 0.6350(3) 0.6506(3) 0.2425(2) 0.0526(18) Uani 1 1 d . . .
H75A H 0.6276 0.6209 0.2586 0.063 Uiso 1 1 calc R . .
C85 C 0.6104(3) 0.7026(4) 0.2396(2) 0.073(2) Uani 1 1 d . . .
H85A H 0.5838 0.7155 0.2529 0.088 Uiso 1 1 calc R . .
C95 C 0.6322(4) 0.7320(4) 0.2137(2) 0.074(2) Uani 1 1 d . . .
H95A H 0.6234 0.7697 0.2052 0.089 Uiso 1 1 calc R . .
C105 C 0.7070(3) 0.7107(4) 0.1781(2) 0.069(2) Uani 1 1 d . A .
C115 C 0.6966(5) 0.7726(4) 0.1618(4) 0.103(4) Uani 1 1 d . . .
H11W H 0.7185 0.7798 0.1423 0.123 Uiso 0.50 1 calc PR A 1
H11X H 0.6578 0.7774 0.1494 0.123 Uiso 0.50 1 calc PR A 1
H11Y H 0.6589 0.7752 0.1466 0.123 Uiso 0.50 1 d PR A 2
H11Z H 0.7016 0.8013 0.1826 0.123 Uiso 0.50 1 d PR A 2
N16 N 0.6989(2) 0.3103(3) 0.09412(16) 0.0553(15) Uani 1 1 d . . .
N26 N 0.6919(3) 0.2662(3) 0.06888(16) 0.0597(17) Uani 1 1 d . . .
N36 N 0.7764(2) 0.2372(3) 0.13713(15) 0.0540(15) Uani 1 1 d . . .
N46 N 0.7615(2) 0.2070(3) 0.10388(16) 0.0561(16) Uani 1 1 d . . .
N56 N 0.6661(2) 0.2242(3) 0.13835(15) 0.0512(15) Uani 1 1 d . . .
N66 N 0.6702(3) 0.1913(3) 0.10807(17) 0.0607(17) Uani 1 1 d . . .
C16 C 0.6844(3) 0.3565(4) 0.0738(2) 0.068(2) Uani 1 1 d . . .
H16A H 0.6859 0.3936 0.0844 0.081 Uiso 1 1 calc R . .
C26 C 0.6667(4) 0.3443(5) 0.0352(2) 0.090(3) Uani 1 1 d . . .
H26A H 0.6530 0.3701 0.0149 0.108 Uiso 1 1 calc R . .
C36 C 0.6731(4) 0.2876(5) 0.0323(2) 0.095(3) Uani 1 1 d . . .
H36A H 0.6659 0.2662 0.0091 0.115 Uiso 1 1 calc R . .
C46 C 0.8288(3) 0.2287(4) 0.1499(2) 0.063(2) Uani 1 1 d . . .
H46A H 0.8502 0.2440 0.1728 0.076 Uiso 1 1 calc R . .
C56 C 0.8483(4) 0.1925(4) 0.1235(2) 0.076(3) Uani 1 1 d . . .
H56A H 0.8844 0.1795 0.1258 0.091 Uiso 1 1 calc R . .
C66 C 0.8053(3) 0.1806(4) 0.0949(2) 0.069(2) Uani 1 1 d . . .
H66A H 0.8055 0.1582 0.0727 0.083 Uiso 1 1 calc R . .
C76 C 0.6316(3) 0.1978(4) 0.1557(2) 0.067(2) Uani 1 1 d . . .
H76A H 0.6216 0.2108 0.1784 0.080 Uiso 1 1 calc R . .
C86 C 0.6121(4) 0.1482(4) 0.1359(3) 0.090(3) Uani 1 1 d . . .
H86A H 0.5865 0.1223 0.1422 0.108 Uiso 1 1 calc R . .
C96 C 0.6373(4) 0.1447(4) 0.1059(3) 0.087(3) Uani 1 1 d . . .
H96A H 0.6329 0.1156 0.0870 0.104 Uiso 1 1 calc R . .
C106 C 0.7056(3) 0.2083(4) 0.0823(2) 0.063(2) Uani 1 1 d . . .
C116 C 0.6994(4) 0.1657(4) 0.0491(2) 0.085(3) Uani 1 1 d . . .
H11B H 0.7247 0.1751 0.0323 0.102 Uiso 1 1 calc R . .
H11C H 0.7076 0.1268 0.0593 0.102 Uiso 1 1 calc R . .
N17 N 0.5764(2) 0.3092(2) 0.31812(14) 0.0408(12) Uani 1 1 d . . .
N27 N 0.5443(2) 0.3024(2) 0.34419(15) 0.0426(13) Uani 1 1 d . . .
N37 N 0.5718(2) 0.4221(2) 0.34028(14) 0.0419(13) Uani 1 1 d . . .
N47 N 0.5412(2) 0.3992(2) 0.36361(15) 0.0449(13) Uani 1 1 d . . .
N57 N 0.6489(2) 0.3495(2) 0.38267(14) 0.0434(13) Uani 1 1 d . . .
N67 N 0.6072(2) 0.3354(2) 0.39931(14) 0.0442(13) Uani 1 1 d . . .
C17 C 0.5616(3) 0.2680(3) 0.29232(19) 0.0454(16) Uani 1 1 d . . .
H17A H 0.5770 0.2622 0.2705 0.054 Uiso 1 1 calc R . .
C27 C 0.5208(3) 0.2344(3) 0.3016(2) 0.0564(19) Uani 1 1 d . . .
H27A H 0.5043 0.2020 0.2882 0.068 Uiso 1 1 calc R . .
C37 C 0.5097(3) 0.2582(3) 0.3339(2) 0.0546(19) Uani 1 1 d . . .
H37A H 0.4827 0.2461 0.3470 0.066 Uiso 1 1 calc R . .
C47 C 0.5505(3) 0.4739(3) 0.3318(2) 0.0530(18) Uani 1 1 d . . .
H47A H 0.5636 0.5008 0.3162 0.064 Uiso 1 1 calc R . .
C57 C 0.5072(4) 0.4829(3) 0.3489(3) 0.071(2) Uani 1 1 d . . .
H57A H 0.4856 0.5161 0.3472 0.086 Uiso 1 1 calc R . .
C67 C 0.5016(3) 0.4349(3) 0.3685(2) 0.061(2) Uani 1 1 d . . .
H67A H 0.4748 0.4278 0.3829 0.074 Uiso 1 1 calc R . .
C77 C 0.6936(3) 0.3369(3) 0.40842(17) 0.0525(18) Uani 1 1 d . . .
H77A H 0.7293 0.3423 0.4047 0.063 Uiso 1 1 calc R . .
C87 C 0.6811(4) 0.3148(4) 0.4412(2) 0.071(2) Uani 1 1 d . . .
H87A H 0.7059 0.3025 0.4638 0.085 Uiso 1 1 calc R . .
C97 C 0.6267(3) 0.3142(4) 0.4348(2) 0.064(2) Uani 1 1 d . . .
H97A H 0.6056 0.3011 0.4522 0.077 Uiso 1 1 calc R . .
C107 C 0.5514(3) 0.3405(3) 0.37735(19) 0.0478(17) Uani 1 1 d . . .
C117 C 0.5110(3) 0.3241(3) 0.4026(2) 0.0566(19) Uani 1 1 d . . .
H11K H 0.4734 0.3259 0.3870 0.068 Uiso 1 1 calc R . .
H11L H 0.5181 0.2848 0.4121 0.068 Uiso 1 1 calc R . .
N18 N 0.9811(2) 0.4499(3) 0.33306(18) 0.0596(16) Uani 1 1 d . . .
N28 N 1.0299(2) 0.4320(3) 0.3552(2) 0.074(2) Uani 1 1 d . . .
N38 N 0.9427(2) 0.3682(2) 0.37711(16) 0.0510(14) Uani 1 1 d . . .
N48 N 0.9963(3) 0.3630(3) 0.39315(18) 0.0654(18) Uani 1 1 d . . .
N58 N 0.9781(2) 0.3369(3) 0.31114(18) 0.0591(16) Uani 1 1 d . . .
N68 N 1.0264(2) 0.3358(3) 0.33691(19) 0.0648(18) Uani 1 1 d . . .
C18 C 0.9869(4) 0.5056(4) 0.3263(3) 0.080(3) Uani 1 1 d . . .
H18A H 0.9600 0.5299 0.3119 0.096 Uiso 1 1 calc R . .
C28 C 1.0397(5) 0.5209(6) 0.3446(4) 0.131(5) Uani 1 1 d . . .
H28A H 1.0554 0.5575 0.3440 0.158 Uiso 1 1 calc R . .
C38 C 1.0645(5) 0.4751(5) 0.3629(4) 0.114(4) Uani 1 1 d U . .
H38A H 1.1001 0.4738 0.3785 0.136 Uiso 1 1 calc R . .
C48 C 0.9175(3) 0.3547(3) 0.4046(2) 0.062(2) Uani 1 1 d . . .
H48A H 0.8792 0.3538 0.4015 0.075 Uiso 1 1 calc R . .
C58 C 0.9541(4) 0.3418(4) 0.4387(2) 0.086(3) Uani 1 1 d . . .
H58A H 0.9462 0.3311 0.4626 0.103 Uiso 1 1 calc R . .
C68 C 1.0039(4) 0.3481(4) 0.4302(2) 0.085(3) Uani 1 1 d . . .
H68A H 1.0379 0.3428 0.4475 0.101 Uiso 1 1 calc R . .
C78 C 0.9805(3) 0.2962(4) 0.2859(2) 0.070(2) Uani 1 1 d . . .
H78A H 0.9523 0.2877 0.2643 0.084 Uiso 1 1 calc R . .
C88 C 1.0297(4) 0.2676(5) 0.2952(3) 0.099(4) Uani 1 1 d . . .
H88A H 1.0411 0.2362 0.2822 0.119 Uiso 1 1 calc R . .
C98 C 1.0575(4) 0.2937(5) 0.3263(3) 0.098(4) Uani 1 1 d . . .
H98A H 1.0934 0.2846 0.3392 0.118 Uiso 1 1 calc R . .
C108 C 1.0359(3) 0.3750(4) 0.3691(2) 0.069(2) Uani 1 1 d . . .
C118 C 1.0931(3) 0.3641(5) 0.3953(3) 0.096(3) Uani 1 1 d . . .
H11M H 1.0988 0.3892 0.4181 0.116 Uiso 1 1 calc R . .
H11N H 1.0961 0.3242 0.4043 0.116 Uiso 1 1 calc R . .
N1S N 0.6401(4) 0.1634(4) 0.4045(3) 0.105(2) Uani 1 1 d U . .
O1S O 0.5810(4) 0.1865(5) 0.4424(3) 0.154(3) Uani 1 1 d U . .
C1S C 0.5899(6) 0.1754(6) 0.4149(4) 0.120(2) Uani 1 1 d U . .
H1SA H 0.5590 0.1733 0.3943 0.144 Uiso 1 1 calc R . .
C2S C 0.6510(5) 0.1743(5) 0.3686(3) 0.113(3) Uani 1 1 d U . .
H2SA H 0.6169 0.1764 0.3494 0.169 Uiso 1 1 calc R . .
H2SB H 0.6736 0.1439 0.3618 0.169 Uiso 1 1 calc R . .
H2SC H 0.6703 0.2105 0.3694 0.169 Uiso 1 1 calc R . .
C3S C 0.6865(5) 0.1584(6) 0.4368(4) 0.126(3) Uani 1 1 d U . .
H3SA H 0.7191 0.1499 0.4272 0.189 Uiso 1 1 calc R . .
H3SB H 0.6799 0.1278 0.4539 0.189 Uiso 1 1 calc R . .
H3SC H 0.6915 0.1942 0.4511 0.189 Uiso 1 1 calc R . .
N2S N 0.5892(3) 0.9112(3) 0.2278(2) 0.0759(16) Uani 1 1 d U . .
O2S O 0.5939(3) 0.8538(3) 0.17838(19) 0.099(2) Uani 1 1 d U . .
C4S C 0.6085(4) 0.8941(4) 0.1988(3) 0.0864(19) Uani 1 1 d U H .
H4SA H 0.6374 0.9158 0.1931 0.104 Uiso 1 1 calc R . .
C5S C 0.5449(4) 0.8800(4) 0.2388(3) 0.088(2) Uani 1 1 d U H .
H5SA H 0.5265 0.8566 0.2172 0.132 Uiso 1 1 calc R . .
H5SB H 0.5190 0.9069 0.2458 0.132 Uiso 1 1 calc R . .
H5SC H 0.5595 0.8556 0.2610 0.132 Uiso 1 1 calc R . .
C6S C 0.6026(9) 0.9655(8) 0.2478(5) 0.087(3) Uani 0.67(3) 1 d PU H 1
H6SA H 0.5732 0.9927 0.2389 0.130 Uiso 0.67(3) 1 calc PR H 1
H6SB H 0.6364 0.9802 0.2424 0.130 Uiso 0.67(3) 1 calc PR H 1
H6SC H 0.6071 0.9597 0.2756 0.130 Uiso 0.67(3) 1 calc PR H 1
C6S' C 0.6302(18) 0.9454(16) 0.2591(10) 0.085(4) Uani 0.33(3) 1 d PU H 2
H6SD H 0.6614 0.9214 0.2699 0.128 Uiso 0.33(3) 1 calc PR H 2
H6SE H 0.6122 0.9570 0.2797 0.128 Uiso 0.33(3) 1 calc PR H 2
H6SF H 0.6424 0.9791 0.2473 0.128 Uiso 0.33(3) 1 calc PR H 2
N3S N 0.8248(4) 0.6767(5) 0.1031(3) 0.108(2) Uani 1 1 d U . .
O3S O 0.8200(4) 0.7664(4) 0.1224(3) 0.138(3) Uani 1 1 d U . .
C7S C 0.8176(6) 0.7327(7) 0.1029(4) 0.124(3) Uani 1 1 d U . .
H7SA H 0.8070 0.7461 0.0772 0.149 Uiso 1 1 calc R . .
C8S C 0.8127(6) 0.6558(6) 0.0643(4) 0.128(3) Uani 1 1 d U . .
H8SA H 0.8021 0.6875 0.0464 0.191 Uiso 1 1 calc R . .
H8SB H 0.7828 0.6284 0.0612 0.191 Uiso 1 1 calc R . .
H8SC H 0.8448 0.6372 0.0587 0.191 Uiso 1 1 calc R . .
C9S C 0.8411(5) 0.6392(6) 0.1330(4) 0.127(3) Uani 1 1 d U . .
H9SA H 0.8475 0.6597 0.1574 0.190 Uiso 1 1 calc R . .
H9SB H 0.8747 0.6205 0.1301 0.190 Uiso 1 1 calc R . .
H9SC H 0.8129 0.6106 0.1325 0.190 Uiso 1 1 calc R . .
N4S N 1.0199(6) 0.6964(5) 0.0965(4) 0.149(3) Uani 1 1 d U . .
O4S O 0.9329(4) 0.7260(5) 0.0862(3) 0.164(3) Uani 1 1 d DU . .
C10S C 0.9663(7) 0.7029(7) 0.0724(5) 0.160(3) Uani 1 1 d DU . .
H10G H 0.9580 0.6894 0.0467 0.192 Uiso 1 1 calc R . .
C11S C 1.0507(6) 0.7023(7) 0.1291(5) 0.151(4) Uani 1 1 d U . .
H11J H 1.0288 0.7085 0.1484 0.227 Uiso 1 1 calc R . .
H11O H 1.0745 0.7350 0.1288 0.227 Uiso 1 1 calc R . .
H11P H 1.0726 0.6680 0.1357 0.227 Uiso 1 1 calc R . .
C12S C 1.0442(7) 0.6867(7) 0.0637(5) 0.165(4) Uani 1 1 d U . .
H12H H 1.0835 0.6817 0.0726 0.248 Uiso 1 1 calc R . .
H12I H 1.0372 0.7194 0.0463 0.248 Uiso 1 1 calc R . .
H12J H 1.0286 0.6525 0.0500 0.248 Uiso 1 1 calc R . .
N5S N 0.4541(4) 0.1347(5) 0.4111(3) 0.128(2) Uani 1 1 d U . .
O5S O 0.4261(3) 0.2225(3) 0.3843(2) 0.111(2) Uani 1 1 d U . .
C13S C 0.4436(5) 0.1911(6) 0.4134(4) 0.123(3) Uani 1 1 d U . .
H13B H 0.4497 0.2080 0.4382 0.147 Uiso 1 1 calc R . .
C14S C 0.4474(6) 0.1103(6) 0.3722(4) 0.142(3) Uani 1 1 d U . .
H14B H 0.4339 0.1395 0.3530 0.213 Uiso 1 1 calc R . .
H14C H 0.4215 0.0788 0.3693 0.213 Uiso 1 1 calc R . .
H14D H 0.4825 0.0963 0.3686 0.213 Uiso 1 1 calc R . .
C15S C 0.4749(6) 0.1025(6) 0.4481(5) 0.157(4) Uani 1 1 d U . .
H15B H 0.4759 0.1279 0.4701 0.235 Uiso 1 1 calc R . .
H15C H 0.5114 0.0884 0.4485 0.235 Uiso 1 1 calc R . .
H15D H 0.4507 0.0705 0.4497 0.235 Uiso 1 1 calc R . .
O6S O 0.5089(5) 0.2971(5) 0.4930(3) 0.173(3) Uani 1 1 d DU . .
C17S C 0.5433(6) 0.2081(7) 0.5750(5) 0.158(3) Uani 1 1 d U . .
H17B H 0.5350 0.2068 0.6007 0.237 Uiso 0.50 1 calc PR I 1
H17C H 0.5826 0.2108 0.5775 0.237 Uiso 0.50 1 calc PR I 1
H17D H 0.5298 0.1736 0.5608 0.237 Uiso 0.50 1 calc PR I 1
H17E H 0.5158 0.1810 0.5793 0.237 Uiso 0.50 1 d PR I 2
H17F H 0.5478 0.2378 0.5947 0.237 Uiso 0.50 1 d PR I 2
H17G H 0.5778 0.1884 0.5766 0.237 Uiso 0.50 1 d PR I 2
N6S N 0.5167(13) 0.2582(13) 0.5540(9) 0.159(3) Uani 0.50 1 d PDU J 1
C16S C 0.5259(14) 0.2636(18) 0.5176(9) 0.162(3) Uani 0.50 1 d PDU J 1
H16B H 0.5497 0.2361 0.5110 0.195 Uiso 0.50 1 calc PR J 1
C18S C 0.4839(14) 0.2899(14) 0.5700(10) 0.163(5) Uani 0.50 1 d PU J 1
H18B H 0.4694 0.3211 0.5527 0.245 Uiso 0.50 1 calc PR J 1
H18C H 0.5042 0.3053 0.5945 0.245 Uiso 0.50 1 calc PR J 1
H18D H 0.4539 0.2665 0.5747 0.245 Uiso 0.50 1 calc PR J 1
N6T N 0.5284(12) 0.2311(11) 0.5422(9) 0.160(3) Uani 0.50 1 d PDU J 2
C16T C 0.5454(10) 0.2711(14) 0.5158(10) 0.164(3) Uani 0.50 1 d PDU J 2
H16C H 0.5826 0.2771 0.5159 0.197 Uiso 0.50 1 calc PR J 2
C18T C 0.5332(13) 0.1791(13) 0.5186(9) 0.164(5) Uani 0.50 1 d PDU J 2
H18E H 0.5229 0.1456 0.5316 0.246 Uiso 0.50 1 calc PR J 2
H18F H 0.5707 0.1752 0.5157 0.246 Uiso 0.50 1 calc PR J 2
H18G H 0.5091 0.1829 0.4932 0.246 Uiso 0.50 1 calc PR J 2
N7S N 0.8418(5) 0.1344(5) 0.5233(4) 0.132(2) Uani 1 1 d U K .
O7S O 0.8120(7) 0.0753(7) 0.4715(5) 0.155(4) Uani 0.60 1 d PDU K 1
O7T O 0.8846(11) 0.1009(11) 0.4870(8) 0.149(5) Uani 0.40 1 d PU K 2
C19S C 0.7998(7) 0.1076(6) 0.4980(4) 0.145(3) Uani 1 1 d DU . .
H19F H 0.7632 0.1127 0.5000 0.174 Uiso 0.60 1 calc PR K 1
H19G H 0.8132 0.0928 0.4761 0.217 Uiso 0.40 1 calc PR K 2
H19H H 0.7706 0.1349 0.4888 0.217 Uiso 0.40 1 calc PR K 2
H19J H 0.7859 0.0763 0.5112 0.217 Uiso 0.40 1 calc PR K 2
C20S C 0.8330(6) 0.1586(6) 0.5569(4) 0.143(3) Uani 1 1 d U . .
H20A H 0.8669 0.1754 0.5713 0.215 Uiso 1 1 calc R K .
H20B H 0.8207 0.1294 0.5727 0.215 Uiso 1 1 calc R . .
H20C H 0.8053 0.1882 0.5506 0.215 Uiso 1 1 calc R . .
C21S C 0.8937(6) 0.1281(6) 0.5154(4) 0.137(3) Uani 1 1 d U . .
H19C H 0.8906 0.1099 0.4903 0.205 Uiso 0.60 1 calc PR K 1
H19D H 0.9161 0.1046 0.5354 0.205 Uiso 0.60 1 calc PR K 1
H19E H 0.9105 0.1655 0.5151 0.205 Uiso 0.60 1 calc PR K 1
H19B H 0.9274 0.1422 0.5294 0.164 Uiso 0.40 1 calc PR K 2
O8S O 1.0664(5) 0.4586(5) 0.4603(3) 0.178(3) Uani 1 1 d U . .
N8S N 1.0097(7) 0.5336(7) 0.4469(4) 0.180(3) Uani 1 1 d U . .
C22S C 1.0677(8) 0.5069(9) 0.4518(5) 0.185(4) Uani 1 1 d U . .
H22B H 1.0991 0.5266 0.4484 0.223 Uiso 1 1 calc R . .
C23S C 1.0152(8) 0.5969(8) 0.4412(6) 0.202(5) Uani 1 1 d U . .
H23B H 0.9795 0.6149 0.4381 0.302 Uiso 1 1 calc R . .
H23C H 1.0296 0.6036 0.4181 0.302 Uiso 1 1 calc R . .
H23D H 1.0400 0.6130 0.4637 0.302 Uiso 1 1 calc R . .
C24S C 0.9611(7) 0.5102(8) 0.4277(5) 0.184(4) Uani 1 1 d U . .
H24B H 0.9312 0.5356 0.4300 0.276 Uiso 1 1 calc R . .
H24C H 0.9559 0.4733 0.4391 0.276 Uiso 1 1 calc R . .
H24D H 0.9618 0.5052 0.4005 0.276 Uiso 1 1 calc R . .
O9S O 0.6205(6) 0.0682(6) 0.0093(4) 0.229(4) Uani 1 1 d DU . .
N9S N 0.6544(8) 0.0167(8) -0.0383(5) 0.219(4) Uani 1 1 d DU . .
C25S C 0.6091(7) 0.0542(10) -0.0260(5) 0.222(4) Uani 1 1 d DU . .
H25B H 0.5766 0.0652 -0.0433 0.267 Uiso 1 1 calc R . .
C26S C 0.6514(8) 0.0064(9) -0.0748(6) 0.206(5) Uani 1 1 d U . .
H26B H 0.6823 -0.0171 -0.0776 0.309 Uiso 1 1 calc R . .
H26C H 0.6522 0.0422 -0.0886 0.309 Uiso 1 1 calc R . .
H26D H 0.6176 -0.0138 -0.0854 0.309 Uiso 1 1 calc R . .
C27S C 0.7038(7) 0.0363(10) -0.0098(7) 0.241(5) Uani 1 1 d DU . .
H27B H 0.7357 0.0157 -0.0142 0.361 Uiso 1 1 calc R . .
H27C H 0.6992 0.0289 0.0164 0.361 Uiso 1 1 calc R . .
H27D H 0.7089 0.0771 -0.0131 0.361 Uiso 1 1 calc R . .
N10S N 0.9137(9) -0.0933(9) 0.2576(7) 0.243(5) Uani 1 1 d U . .
O10S O 0.8363(8) -0.1210(8) 0.2159(5) 0.282(6) Uani 1 1 d DU . .
C28S C 0.8782(9) -0.0901(9) 0.2209(7) 0.253(5) Uani 1 1 d DU . .
H28B H 0.8855 -0.0662 0.2012 0.304 Uiso 1 1 calc R . .
C29S C 0.9567(10) -0.0644(10) 0.2529(7) 0.248(6) Uani 1 1 d U . .
H29A H 0.9452 -0.0326 0.2353 0.373 Uiso 1 1 calc R . .
H29B H 0.9807 -0.0893 0.2422 0.373 Uiso 1 1 calc R . .
H29C H 0.9762 -0.0498 0.2779 0.373 Uiso 1 1 calc R . .
C30S C 0.9053(9) -0.1415(10) 0.2799(6) 0.253(6) Uani 1 1 d DU . .
H30A H 0.9323 -0.1415 0.3042 0.380 Uiso 1 1 calc R . .
H30B H 0.9090 -0.1762 0.2656 0.380 Uiso 1 1 calc R . .
H30C H 0.8689 -0.1398 0.2852 0.380 Uiso 1 1 calc R . .
N11S N 0.7635(10) 0.0552(11) 0.1876(7) 0.202(5) Uani 0.70 1 d PU . .
O11S O 0.7110(9) -0.0021(9) 0.2166(6) 0.225(5) Uani 0.70 1 d PU . .
C31S C 0.7524(12) -0.0060(13) 0.1985(8) 0.208(5) Uani 0.70 1 d PDU . .
H31B H 0.7707 -0.0395 0.1934 0.250 Uiso 0.70 1 calc PR . .
C32S C 0.7487(11) 0.1116(11) 0.1932(7) 0.187(6) Uani 0.70 1 d PU . .
H32B H 0.7659 0.1370 0.1776 0.280 Uiso 0.70 1 calc PR . .
H32C H 0.7606 0.1217 0.2204 0.280 Uiso 0.70 1 calc PR . .
H32D H 0.7092 0.1155 0.1855 0.280 Uiso 0.70 1 calc PR . .
C33S C 0.8040(11) 0.0477(11) 0.1620(8) 0.209(6) Uani 0.70 1 d PDU . .
H33B H 0.8122 0.0847 0.1521 0.314 Uiso 0.70 1 calc PR . .
H33C H 0.7885 0.0227 0.1405 0.314 Uiso 0.70 1 calc PR . .
H33D H 0.8374 0.0309 0.1770 0.314 Uiso 0.70 1 calc PR . .
N12S N 0.7291(8) 0.7811(9) 0.3141(6) 0.179(4) Uani 0.80 1 d PU L .
O12S O 0.7114(11) 0.8062(11) 0.3823(8) 0.199(5) Uani 0.50 1 d PU L 1
O12T O 0.7228(16) 0.8273(16) 0.2592(12) 0.181(6) Uani 0.30 1 d PU L 2
C34S C 0.7158(10) 0.7904(9) 0.3485(7) 0.187(4) Uani 0.80 1 d PDU . .
H34B H 0.6859 0.7649 0.3444 0.225 Uiso 0.50 1 calc PR L 1
H34C H 0.7293 0.7590 0.3660 0.281 Uiso 0.30 1 calc PR L 2
H34D H 0.6763 0.7928 0.3449 0.281 Uiso 0.30 1 calc PR L 2
H34E H 0.7322 0.8260 0.3595 0.281 Uiso 0.30 1 calc PR L 2
C35S C 0.7514(8) 0.7237(8) 0.3097(6) 0.167(5) Uani 0.80 1 d PDU . .
H35B H 0.7614 0.7209 0.2847 0.251 Uiso 0.80 1 calc PR L .
H35C H 0.7239 0.6950 0.3114 0.251 Uiso 0.80 1 calc PR . .
H35D H 0.7835 0.7173 0.3302 0.251 Uiso 0.80 1 calc PR . .
C36S C 0.7093(10) 0.8245(10) 0.2936(7) 0.181(4) Uani 0.80 1 d PU . .
H36C H 0.7185 0.8220 0.2682 0.272 Uiso 0.50 1 calc PR L 1
H36D H 0.7247 0.8594 0.3065 0.272 Uiso 0.50 1 calc PR L 1
H36E H 0.6698 0.8250 0.2905 0.272 Uiso 0.50 1 calc PR L 1
H36B H 0.6871 0.8521 0.3021 0.217 Uiso 0.30 1 calc PR L 2
N13S N 0.9500(9) 0.7947(10) 0.4334(8) 0.251(5) Uani 1 1 d U M .
O13S O 0.8897(11) 0.8343(11) 0.3895(7) 0.263(6) Uani 0.70 1 d PU M 1
O13T O 1.004(2) 0.730(3) 0.4310(18) 0.251(7) Uani 0.30 1 d PU M 2
C37S C 0.9284(11) 0.7917(11) 0.4017(7) 0.250(5) Uani 1 1 d DU . .
H37B H 0.9359 0.7627 0.3851 0.301 Uiso 0.70 1 calc PR M 1
H37C H 0.9422 0.7589 0.3899 0.376 Uiso 0.30 1 calc PR M 2
H37D H 0.9350 0.8263 0.3883 0.376 Uiso 0.30 1 calc PR M 2
H37E H 0.8893 0.7872 0.3999 0.376 Uiso 0.30 1 calc PR M 2
C38S C 0.9901(11) 0.7501(11) 0.4523(8) 0.251(5) Uani 1 1 d U . .
H38C H 1.0038 0.7600 0.4794 0.377 Uiso 0.70 1 calc PR M 1
H38D H 1.0203 0.7482 0.4392 0.377 Uiso 0.70 1 calc PR M 1
H38E H 0.9720 0.7131 0.4507 0.377 Uiso 0.70 1 calc PR M 1
H38B H 1.0002 0.7422 0.4791 0.301 Uiso 0.30 1 calc PR M 2
C39S C 0.9461(10) 0.8333(11) 0.4641(6) 0.264(6) Uani 1 1 d DU . .
H39A H 0.9209 0.8640 0.4541 0.395 Uiso 1 1 calc R M .
H39B H 0.9820 0.8493 0.4750 0.395 Uiso 1 1 calc R . .
H39C H 0.9329 0.8129 0.4843 0.395 Uiso 1 1 calc R . .
N14S N 0.7564(10) 0.8586(10) 0.4435(9) 0.212(7) Uani 0.50 1 d PDU N 1
O14S O 0.6777(11) 0.8038(11) 0.4242(8) 0.207(7) Uani 0.50 1 d PDU N 1
C40S C 0.7024(10) 0.8462(13) 0.4405(11) 0.212(7) Uani 0.50 1 d PDU N 1
H40A H 0.6818 0.8724 0.4519 0.255 Uiso 0.50 1 calc PR N 1
C41S C 0.7803(13) 0.9068(12) 0.4629(11) 0.209(8) Uani 0.50 1 d PDU N 1
H41B H 0.7519 0.9330 0.4670 0.314 Uiso 0.50 1 calc PR N 1
H41C H 0.8031 0.9255 0.4476 0.314 Uiso 0.50 1 calc PR N 1
H41D H 0.8026 0.8956 0.4879 0.314 Uiso 0.50 1 calc PR N 1
C42S C 0.7910(13) 0.8160(13) 0.4345(11) 0.219(8) Uani 0.50 1 d PDU N 1
H42B H 0.7692 0.7857 0.4200 0.328 Uiso 0.50 1 calc PR N 1
H42C H 0.8130 0.8004 0.4584 0.328 Uiso 0.50 1 calc PR N 1
H42D H 0.8148 0.8324 0.4190 0.328 Uiso 0.50 1 calc PR N 1
O1W O 0.6438(16) 0.6962(16) -0.0281(11) 0.235(15) Uani 0.40 1 d PU . .
O2W O 0.7960(13) 0.0116(14) 0.0705(9) 0.197(12) Uani 0.40 1 d PU . .
O3W O 0.9247(9) -0.0281(10) 0.3063(6) 0.180(8) Uani 0.50 1 d PU . .
O4W O 0.7225(12) 0.0504(12) 0.0952(8) 0.179(10) Uani 0.40 1 d PU . .
O5W O 0.8946(11) 0.8961(11) 0.5017(7) 0.201(9) Uani 0.50 1 d PU . .
O6W O 0.7705(14) 0.8754(13) 0.1686(9) 0.149(11) Uani 0.30 1 d PU . .
O7W O 0.8279(15) 0.9208(16) 0.4679(10) 0.220(14) Uani 0.40 1 d PU O 2
O8W O 0.6421(16) -0.1049(16) 0.0912(11) 0.243(15) Uani 0.40 1 d PU . .
O9W O 0.6603(15) -0.0967(15) -0.0159(10) 0.225(14) Uani 0.40 1 d PU . .
O10W O 0.4952(18) 0.4287(18) 0.5509(13) 0.203(16) Uani 0.30 1 d PU . .
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 C131 86.9(3) . . ?
C151 Fe1 C141 88.4(3) . . ?
C131 Fe1 C141 86.8(3) . . ?
C151 Fe1 N51 92.6(3) . . ?
C131 Fe1 N51 92.0(3) . . ?
C141 Fe1 N51 178.4(3) . . ?
C151 Fe1 N31 178.7(3) . . ?
C131 Fe1 N31 92.0(3) . . ?
C141 Fe1 N31 90.8(3) . . ?
N51 Fe1 N31 88.2(2) . . ?
C151 Fe1 N11 93.7(3) . . ?
C131 Fe1 N11 179.2(3) . . ?
C141 Fe1 N11 93.7(3) . . ?
N51 Fe1 N11 87.5(3) . . ?
N31 Fe1 N11 87.4(3) . . ?
C132 Fe2 C142 86.6(3) . . ?
C132 Fe2 C152 87.6(3) . . ?
C142 Fe2 C152 87.2(3) . . ?
C132 Fe2 N12 90.1(3) . . ?
C142 Fe2 N12 176.7(3) . . ?
C152 Fe2 N12 92.6(2) . . ?
C132 Fe2 N52 178.3(2) . . ?
C142 Fe2 N52 94.1(3) . . ?
C152 Fe2 N52 90.9(2) . . ?
N12 Fe2 N52 89.3(2) . . ?
C132 Fe2 N32 94.7(2) . . ?
C142 Fe2 N32 92.1(2) . . ?
C152 Fe2 N32 177.6(3) . . ?
N12 Fe2 N32 88.3(2) . . ?
N52 Fe2 N32 86.9(2) . . ?
C153 Fe3 C143 87.0(3) . . ?
C153 Fe3 C133 88.0(3) . . ?
C143 Fe3 C133 87.5(3) . . ?
C153 Fe3 N53 92.5(3) . . ?
C143 Fe3 N53 178.8(3) . . ?
C133 Fe3 N53 91.4(3) . . ?
C153 Fe3 N33 178.9(3) . . ?
C143 Fe3 N33 92.7(3) . . ?
C133 Fe3 N33 90.9(3) . . ?
N53 Fe3 N33 87.8(2) . . ?
C153 Fe3 N13 93.4(3) . . ?
C143 Fe3 N13 92.7(3) . . ?
C133 Fe3 N13 178.6(3) . . ?
N53 Fe3 N13 88.4(2) . . ?
N33 Fe3 N13 87.7(2) . . ?
C134 Fe4 C144 86.6(3) . . ?
C134 Fe4 C154 87.6(3) . . ?
C144 Fe4 C154 88.4(3) . . ?
C134 Fe4 N34 178.8(3) . . ?
C144 Fe4 N34 92.4(2) . . ?
C154 Fe4 N34 91.7(2) . . ?
C134 Fe4 N14 92.6(2) . . ?
C144 Fe4 N14 179.0(3) . . ?
C154 Fe4 N14 92.0(2) . . ?
N34 Fe4 N14 88.5(2) . . ?
C134 Fe4 N54 92.6(2) . . ?
C144 Fe4 N54 91.5(2) . . ?
C154 Fe4 N54 179.7(3) . . ?
N34 Fe4 N54 88.1(2) . . ?
N14 Fe4 N54 88.1(2) . . ?
N91 Co1 N94 92.4(2) . . ?
N91 Co1 N92 92.1(2) . . ?
N94 Co1 N92 93.7(2) . . ?
N91 Co1 N15 93.7(2) . . ?
N94 Co1 N15 172.4(2) . . ?
N92 Co1 N15 90.7(2) . . ?
N91 Co1 N55 171.9(2) . . ?
N94 Co1 N55 90.6(2) . . ?
N92 Co1 N55 95.2(2) . . ?
N15 Co1 N55 82.8(2) . . ?
N91 Co1 N35 91.0(2) . . ?
N94 Co1 N35 92.9(2) . . ?
N92 Co1 N35 172.5(2) . . ?
N15 Co1 N35 82.3(2) . . ?
N55 Co1 N35 81.3(2) . . ?
N101 Co2 N93 92.0(2) . . ?
N101 Co2 N102 94.2(2) . . ?
N93 Co2 N102 92.6(2) . . ?
N101 Co2 N16 92.3(2) . . ?
N93 Co2 N16 173.4(2) . . ?
N102 Co2 N16 92.1(2) . . ?
N101 Co2 N36 90.9(2) . . ?
N93 Co2 N36 92.6(2) . . ?
N102 Co2 N36 172.6(2) . . ?
N16 Co2 N36 82.3(2) . . ?
N101 Co2 N56 171.7(2) . . ?
N93 Co2 N56 93.1(2) . . ?
N102 Co2 N56 92.1(2) . . ?
N16 Co2 N56 82.2(2) . . ?
N36 Co2 N56 82.4(2) . . ?
N104 Co3 N112 93.2(2) . . ?
N104 Co3 N103 92.3(2) . . ?
N112 Co3 N103 92.8(2) . . ?
N104 Co3 N17 173.3(2) . . ?
N112 Co3 N17 92.9(2) . . ?
N103 Co3 N17 90.2(2) . . ?
N104 Co3 N57 91.6(2) . . ?
N112 Co3 N57 173.1(2) . . ?
N103 Co3 N57 91.9(2) . . ?
N17 Co3 N57 82.1(2) . . ?
N104 Co3 N37 94.9(2) . . ?
N112 Co3 N37 92.8(2) . . ?
N103 Co3 N37 170.6(2) . . ?
N17 Co3 N37 82.1(2) . . ?
N57 Co3 N37 81.9(2) . . ?
N113 Co4 N114 92.5(2) . . ?
N113 Co4 N111 92.9(2) . . ?
N114 Co4 N111 92.7(2) . . ?
N113 Co4 N58 91.9(2) . . ?
N114 Co4 N58 172.8(2) . . ?
N111 Co4 N58 92.8(2) . . ?
N113 Co4 N18 171.4(2) . . ?
N114 Co4 N18 92.9(2) . . ?
N111 Co4 N18 93.5(2) . . ?
N58 Co4 N18 82.1(2) . . ?
N113 Co4 N38 91.2(2) . . ?
N114 Co4 N38 92.1(2) . . ?
N111 Co4 N38 173.6(2) . . ?
N58 Co4 N38 82.1(2) . . ?
N18 Co4 N38 81.9(2) . . ?
N7A B1 N71 6.9(10) . . ?
N7A B1 N41 113.8(9) . . ?
N71 B1 N41 109.7(9) . . ?
N7A B1 N61 112.6(9) . . ?
N71 B1 N61 110.0(9) . . ?
N41 B1 N61 108.6(7) . . ?
N7A B1 N21 107.8(9) . . ?
N71 B1 N21 114.7(9) . . ?
N41 B1 N21 106.2(7) . . ?
N61 B1 N21 107.4(7) . . ?
N72 B2 N42 115.3(6) . . ?
N72 B2 N62 111.3(6) . . ?
N42 B2 N62 106.7(6) . . ?
N72 B2 N22 108.1(6) . . ?
N42 B2 N22 107.8(6) . . ?
N62 B2 N22 107.3(5) . . ?
N73 B3 N43 112.8(8) . . ?
N73 B3 N63 108.7(7) . . ?
N43 B3 N63 107.3(7) . . ?
N73 B3 N23 113.9(8) . . ?
N43 B3 N23 106.7(6) . . ?
N63 B3 N23 107.1(7) . . ?
N74 B4 N7B 4.4(8) . . ?
N74 B4 N44 113.6(7) . . ?
N7B B4 N44 110.2(7) . . ?
N74 B4 N64 110.0(7) . . ?
N7B B4 N64 114.2(7) . . ?
N44 B4 N64 108.7(6) . . ?
N74 B4 N24 111.8(7) . . ?
N7B B4 N24 111.0(7) . . ?
N44 B4 N24 106.6(6) . . ?
N64 B4 N24 105.9(5) . . ?
C115 O1 H1A 109.5 . . ?
C115 O1 H11Z 17.4 . . ?
H1A O1 H11Z 99.5 . . ?
C115 O1' H1'A 109.5 . . ?
C116 O2 H2A 109.5 . . ?
C117 O3 H3A 109.5 . . ?
C118 O4 H4A 109.5 . . ?
O7' Cl1 O8 41.8(13) . . ?
O7' Cl1 O6' 144(2) . . ?
O8 Cl1 O6' 129.4(16) . . ?
O7' Cl1 O6 137.3(16) . . ?
O8 Cl1 O6 109.2(11) . . ?
O6' Cl1 O6 22.1(17) . . ?
O7' Cl1 O5 108.6(13) . . ?
O8 Cl1 O5 111.8(6) . . ?
O6' Cl1 O5 105.8(18) . . ?
O6 Cl1 O5 112.4(9) . . ?
O7' Cl1 O7 68.5(16) . . ?
O8 Cl1 O7 106.4(8) . . ?
O6' Cl1 O7 91.0(17) . . ?
O6 Cl1 O7 107.3(10) . . ?
O5 Cl1 O7 109.5(4) . . ?
O7' Cl1 O8' 91.4(18) . . ?
O8 Cl1 O8' 49.6(10) . . ?
O6' Cl1 O8' 92.4(16) . . ?
O6 Cl1 O8' 70.7(12) . . ?
O5 Cl1 O8' 99.6(7) . . ?
O7 Cl1 O8' 148.5(8) . . ?
O11 Cl2 O12' 77.1(10) . . ?
O11 Cl2 O9 114.5(8) . . ?
O12' Cl2 O9 113.0(9) . . ?
O11 Cl2 O10 114.1(9) . . ?
O12' Cl2 O10 124.1(11) . . ?
O9 Cl2 O10 110.4(3) . . ?
O11 Cl2 O12 107.5(7) . . ?
O12' Cl2 O12 31.5(9) . . ?
O9 Cl2 O12 106.1(5) . . ?
O10 Cl2 O12 103.2(7) . . ?
O11 Cl2 O11' 26.4(11) . . ?
O12' Cl2 O11' 103.4(12) . . ?
O9 Cl2 O11' 103.7(12) . . ?
O10 Cl2 O11' 98.7(10) . . ?
O12 Cl2 O11' 133.6(11) . . ?
O13 Cl3 O16 115.5(7) . . ?
O13 Cl3 O15 112.5(7) . . ?
O16 Cl3 O15 109.8(4) . . ?
O13 Cl3 O14 109.1(9) . . ?
O16 Cl3 O14 104.5(5) . . ?
O15 Cl3 O14 104.5(5) . . ?
O13 Cl3 O14' 29.7(10) . . ?
O16 Cl3 O14' 100.7(10) . . ?
O15 Cl3 O14' 141.3(11) . . ?
O14 Cl3 O14' 89.8(10) . . ?
O13 Cl3 O13' 49.1(11) . . ?
O16 Cl3 O13' 88.7(11) . . ?
O15 Cl3 O13' 86.7(10) . . ?
O14 Cl3 O13' 158.2(13) . . ?
O14' Cl3 O13' 70.4(15) . . ?
O20 Cl4 O19' 74.8(12) . . ?
O20 Cl4 O18 114.7(7) . . ?
O19' Cl4 O18 123.6(11) . . ?
O20 Cl4 O17 114.1(6) . . ?
O19' Cl4 O17 113.1(10) . . ?
O18 Cl4 O17 111.6(4) . . ?
O20 Cl4 O19 108.4(8) . . ?
O19' Cl4 O19 35.1(10) . . ?
O18 Cl4 O19 99.5(7) . . ?
O17 Cl4 O19 107.1(6) . . ?
O20 Cl4 O20' 38.3(9) . . ?
O19' Cl4 O20' 113.1(14) . . ?
O18 Cl4 O20' 92.1(10) . . ?
O17 Cl4 O20' 98.3(9) . . ?
O19 Cl4 O20' 145.5(12) . . ?
C11 N11 N21 107.2(6) . . ?
C11 N11 Fe1 131.9(6) . . ?
N21 N11 Fe1 120.8(5) . . ?
C31 N21 N11 111.1(8) . . ?
C31 N21 B1 131.1(8) . . ?
N11 N21 B1 117.8(6) . . ?
C41 N31 N41 106.7(6) . . ?
C41 N31 Fe1 132.1(5) . . ?
N41 N31 Fe1 121.3(5) . . ?
C61 N41 N31 107.9(7) . . ?
C61 N41 B1 134.9(7) . . ?
N31 N41 B1 117.1(6) . . ?
C71 N51 N61 106.1(6) . . ?
C71 N51 Fe1 132.8(5) . . ?
N61 N51 Fe1 121.1(4) . . ?
C91 N61 N51 111.2(6) . . ?
C91 N61 B1 131.8(7) . . ?
N51 N61 B1 116.9(6) . . ?
C131 N91 Co1 179.3(6) . . ?
C141 N101 Co2 175.7(6) . . ?
C151 N111 Co4 177.2(5) . . ?
N11 C11 C21 109.3(9) . . ?
N11 C11 H11A 125.3 . . ?
C21 C11 H11A 125.3 . . ?
C11 C21 C31 103.4(10) . . ?
C11 C21 H21A 128.3 . . ?
C31 C21 H21A 128.3 . . ?
N21 C31 C21 108.8(9) . . ?
N21 C31 H31A 125.6 . . ?
C21 C31 H31A 125.6 . . ?
N31 C41 C51 110.7(8) . . ?
N31 C41 H41A 124.6 . . ?
C51 C41 H41A 124.6 . . ?
C61 C51 C41 104.2(8) . . ?
C61 C51 H51A 127.9 . . ?
C41 C51 H51A 127.9 . . ?
C51 C61 N41 110.5(8) . . ?
C51 C61 H61A 124.8 . . ?
N41 C61 H61A 124.8 . . ?
N51 C71 C81 109.8(7) . . ?
N51 C71 H71A 125.1 . . ?
C81 C71 H71A 125.1 . . ?
C91 C81 C71 104.6(8) . . ?
C91 C81 H81A 127.7 . . ?
C71 C81 H81A 127.7 . . ?
N61 C91 C81 108.3(8) . . ?
N61 C91 H91A 125.9 . . ?
C81 C91 H91A 125.9 . . ?
C121 N71 N81 108.0 . . ?
C121 N71 B1 123.8(10) . . ?
N81 N71 B1 128.2(10) . . ?
C101 N81 N71 108.0 . . ?
N81 C101 C111 108.0 . . ?
N81 C101 H10F 126.0 . . ?
C111 C101 H10F 126.0 . . ?
C121 C111 C101 108.0 . . ?
C121 C111 H11I 126.0 . . ?
C101 C111 H11I 126.0 . . ?
C111 C121 N71 108.0 . . ?
C111 C121 H12G 126.0 . . ?
N71 C121 H12G 126.0 . . ?
N8A N7A C12A 108.0 . . ?
N8A N7A B1 123.7(11) . . ?
C12A N7A B1 127.6(11) . . ?
C10A N8A N7A 108.0 . . ?
N8A C10A C11A 108.0 . . ?
N8A C10A H10E 126.0 . . ?
C11A C10A H10E 126.0 . . ?
C12A C11A C10A 108.0 . . ?
C12A C11A H11H 126.0 . . ?
C10A C11A H11H 126.0 . . ?
C11A C12A N7A 108.0 . . ?
C11A C12A H12F 126.0 . . ?
N7A C12A H12F 126.0 . . ?
N91 C131 Fe1 178.1(6) . . ?
N101 C141 Fe1 177.3(7) . . ?
N111 C151 Fe1 179.8(8) . . ?
C12 N12 N22 105.4(5) . . ?
C12 N12 Fe2 134.5(4) . . ?
N22 N12 Fe2 119.6(4) . . ?
C32 N22 N12 109.5(5) . . ?
C32 N22 B2 131.3(6) . . ?
N12 N22 B2 119.0(5) . . ?
C42 N32 N42 107.7(5) . . ?
C42 N32 Fe2 130.9(5) . . ?
N42 N32 Fe2 120.7(4) . . ?
C62 N42 N32 108.6(6) . . ?
C62 N42 B2 134.6(6) . . ?
N32 N42 B2 116.6(5) . . ?
C72 N52 N62 106.2(6) . . ?
C72 N52 Fe2 132.5(5) . . ?
N62 N52 Fe2 121.1(4) . . ?
C92 N62 N52 110.4(6) . . ?
C92 N62 B2 131.8(6) . . ?
N52 N62 B2 117.1(6) . . ?
C132 N92 Co1 178.8(5) . . ?
C142 N102 Co2 176.7(6) . . ?
C152 N112 Co3 177.6(6) . . ?
N12 C12 C22 111.6(6) . . ?
N12 C12 H12C 124.2 . . ?
C22 C12 H12C 124.2 . . ?
C12 C22 C32 105.2(6) . . ?
C12 C22 H22A 127.4 . . ?
C32 C22 H22A 127.4 . . ?
N22 C32 C22 108.3(6) . . ?
N22 C32 H32A 125.9 . . ?
C22 C32 H32A 125.9 . . ?
N32 C42 C52 109.9(7) . . ?
N32 C42 H42A 125.1 . . ?
C52 C42 H42A 125.1 . . ?
C62 C52 C42 104.9(7) . . ?
C62 C52 H52A 127.5 . . ?
C42 C52 H52A 127.5 . . ?
N42 C62 C52 108.9(7) . . ?
N42 C62 H62A 125.5 . . ?
C52 C62 H62A 125.5 . . ?
N52 C72 C82 110.3(7) . . ?
N52 C72 H72A 124.9 . . ?
C82 C72 H72A 124.9 . . ?
C92 C82 C72 104.0(7) . . ?
C92 C82 H82B 128.0 . . ?
C72 C82 H82B 128.0 . . ?
N62 C92 C82 109.1(7) . . ?
N62 C92 H92A 125.5 . . ?
C82 C92 H92A 125.5 . . ?
C122 N72 N82 107.7(7) . . ?
C122 N72 B2 129.3(7) . . ?
N82 N72 B2 118.4(6) . . ?
C102 N82 N72 109.5(7) . . ?
N82 C102 C112 108.7(9) . . ?
N82 C102 H10C 125.7 . . ?
C112 C102 H10C 125.7 . . ?
C102 C112 C122 104.9(9) . . ?
C102 C112 H11D 127.6 . . ?
C122 C112 H11D 127.6 . . ?
N72 C122 C112 108.4(9) . . ?
N72 C122 H12D 125.8 . . ?
C112 C122 H12D 125.8 . . ?
N92 C132 Fe2 175.3(6) . . ?
N102 C142 Fe2 178.0(7) . . ?
N112 C152 Fe2 178.5(6) . . ?
C13 N13 N23 107.7(6) . . ?
C13 N13 Fe3 131.0(5) . . ?
N23 N13 Fe3 121.2(5) . . ?
C33 N23 N13 110.1(7) . . ?
C33 N23 B3 133.2(7) . . ?
N13 N23 B3 116.6(6) . . ?
C43 N33 N43 106.5(6) . . ?
C43 N33 Fe3 131.8(5) . . ?
N43 N33 Fe3 121.6(4) . . ?
C63 N43 N33 108.4(6) . . ?
C63 N43 B3 134.5(7) . . ?
N33 N43 B3 117.0(6) . . ?
C73 N53 N63 105.9(6) . . ?
C73 N53 Fe3 135.1(6) . . ?
N63 N53 Fe3 119.0(5) . . ?
C93 N63 N53 108.9(7) . . ?
C93 N63 B3 131.0(7) . . ?
N53 N63 B3 120.0(6) . . ?
N83 N73 C123 108.3(9) . . ?
N83 N73 B3 127.6(10) . . ?
C123 N73 B3 123.1(9) . . ?
N73 N83 C103 106.8(12) . . ?
C133 N93 Co2 178.4(6) . . ?
C143 N103 Co3 179.6(6) . . ?
C153 N113 Co4 179.3(6) . . ?
N13 C13 C23 107.8(8) . . ?
N13 C13 H13A 126.1 . . ?
C23 C13 H13A 126.1 . . ?
C33 C23 C13 105.8(8) . . ?
C33 C23 H23A 127.1 . . ?
C13 C23 H23A 127.1 . . ?
N23 C33 C23 108.6(8) . . ?
N23 C33 H33A 125.7 . . ?
C23 C33 H33A 125.7 . . ?
N33 C43 C53 110.0(7) . . ?
N33 C43 H43A 125.0 . . ?
C53 C43 H43A 125.0 . . ?
C63 C53 C43 105.9(7) . . ?
C63 C53 H53A 127.1 . . ?
C43 C53 H53A 127.1 . . ?
C53 C63 N43 109.2(7) . . ?
C53 C63 H63A 125.4 . . ?
N43 C63 H63A 125.4 . . ?
N53 C73 C83 111.7(8) . . ?
N53 C73 H73A 124.1 . . ?
C83 C73 H73A 124.1 . . ?
C73 C83 C93 105.6(8) . . ?
C73 C83 H83B 127.2 . . ?
C93 C83 H83B 127.2 . . ?
N63 C93 C83 107.8(8) . . ?
N63 C93 H93A 126.1 . . ?
C83 C93 H93A 126.1 . . ?
C113 C103 N83 107.4(13) . . ?
C113 C103 H10D 126.3 . . ?
N83 C103 H10D 126.3 . . ?
C123 C113 C103 107.2(14) . . ?
C123 C113 H11E 126.4 . . ?
C103 C113 H11E 126.4 . . ?
C113 C123 N73 110.0(12) . . ?
C113 C123 H12E 125.0 . . ?
N73 C123 H12E 125.0 . . ?
N93 C133 Fe3 177.8(6) . . ?
N103 C143 Fe3 178.6(6) . . ?
N113 C153 Fe3 179.0(6) . . ?
C14 N14 N24 106.4(5) . . ?
C14 N14 Fe4 132.8(5) . . ?
N24 N14 Fe4 120.6(4) . . ?
C34 N24 N14 109.4(6) . . ?
C34 N24 B4 133.1(6) . . ?
N14 N24 B4 117.5(5) . . ?
C44 N34 N44 107.3(5) . . ?
C44 N34 Fe4 133.4(5) . . ?
N44 N34 Fe4 119.2(4) . . ?
C64 N44 N34 107.4(6) . . ?
C64 N44 B4 133.2(6) . . ?
N34 N44 B4 119.4(5) . . ?
C74 N54 N64 107.5(5) . . ?
C74 N54 Fe4 132.2(4) . . ?
N64 N54 Fe4 120.3(4) . . ?
C94 N64 N54 107.8(6) . . ?
C94 N64 B4 134.5(6) . . ?
N54 N64 B4 117.7(5) . . ?
C134 N94 Co1 177.8(5) . . ?
C144 N104 Co3 177.5(5) . . ?
C154 N114 Co4 178.5(6) . . ?
N14 C14 C24 109.8(7) . . ?
N14 C14 H14A 125.1 . . ?
C24 C14 H14A 125.1 . . ?
C34 C24 C14 105.2(7) . . ?
C34 C24 H24A 127.4 . . ?
C14 C24 H24A 127.4 . . ?
N24 C34 C24 109.2(7) . . ?
N24 C34 H34A 125.4 . . ?
C24 C34 H34A 125.4 . . ?
N34 C44 C54 110.4(7) . . ?
N34 C44 H44A 124.8 . . ?
C54 C44 H44A 124.8 . . ?
C44 C54 C64 106.2(8) . . ?
C44 C54 H54A 126.9 . . ?
C64 C54 H54A 126.9 . . ?
N44 C64 C54 108.7(7) . . ?
N44 C64 H64A 125.6 . . ?
C54 C64 H64A 125.6 . . ?
N54 C74 C84 110.4(6) . . ?
N54 C74 H74A 124.8 . . ?
C84 C74 H74A 124.8 . . ?
C74 C84 C94 105.5(7) . . ?
C74 C84 H84A 127.2 . . ?
C94 C84 H84A 127.2 . . ?
N64 C94 C84 108.7(7) . . ?
N64 C94 H94A 125.6 . . ?
C84 C94 H94A 125.6 . . ?
N84 N74 C124 108.0 . . ?
N84 N74 B4 121.8(8) . . ?
C124 N74 B4 126.5(8) . . ?
N74 N84 C104 108.0 . . ?
C114 C104 N84 108.0 . . ?
C114 C104 H10B 126.0 . . ?
N84 C104 H10B 126.0 . . ?
C104 C114 C124 108.0 . . ?
C104 C114 H11G 126.0 . . ?
C124 C114 H11G 126.0 . . ?
N74 C124 C114 108.0 . . ?
N74 C124 H12B 126.0 . . ?
C114 C124 H12B 126.0 . . ?
C12B N7B N8B 108.0 . . ?
C12B N7B B4 117.9(8) . . ?
N8B N7B B4 129.0(9) . . ?
C10B N8B N7B 108.0 . . ?
C11B C10B N8B 108.0 . . ?
C11B C10B H10A 126.0 . . ?
N8B C10B H10A 126.0 . . ?
C12B C11B C10B 108.0 . . ?
C12B C11B H11F 126.0 . . ?
C10B C11B H11F 126.0 . . ?
C11B C12B N7B 108.0 . . ?
C11B C12B H12A 126.0 . . ?
N7B C12B H12A 126.0 . . ?
N94 C134 Fe4 179.3(6) . . ?
N104 C144 Fe4 177.7(6) . . ?
N114 C154 Fe4 179.7(7) . . ?
N25 N15 C15 105.6(6) . . ?
N25 N15 Co1 121.7(5) . . ?
C15 N15 Co1 132.5(6) . . ?
N15 N25 C35 112.0(8) . . ?
N15 N25 C105 119.3(6) . . ?
C35 N25 C105 128.6(8) . . ?
C45 N35 N45 106.4(7) . . ?
C45 N35 Co1 132.9(6) . . ?
N45 N35 Co1 120.2(5) . . ?
C65 N45 N35 108.4(7) . . ?
C65 N45 C105 132.4(8) . . ?
N35 N45 C105 119.2(6) . . ?
C75 N55 N65 104.8(6) . . ?
C75 N55 Co1 134.1(5) . . ?
N65 N55 Co1 121.0(4) . . ?
C95 N65 N55 110.5(6) . . ?
C95 N65 C105 130.4(7) . . ?
N55 N65 C105 118.8(6) . . ?
N15 C15 C25 109.7(8) . . ?
N15 C15 H15A 125.2 . . ?
C25 C15 H15A 125.2 . . ?
C35 C25 C15 107.5(8) . . ?
C35 C25 H25A 126.2 . . ?
C15 C25 H25A 126.2 . . ?
N25 C35 C25 105.2(8) . . ?
N25 C35 H35A 127.4 . . ?
C25 C35 H35A 127.4 . . ?
N35 C45 C55 110.3(8) . . ?
N35 C45 H45A 124.8 . . ?
C55 C45 H45A 124.8 . . ?
C65 C55 C45 105.6(9) . . ?
C65 C55 H55A 127.2 . . ?
C45 C55 H55A 127.2 . . ?
C55 C65 N45 109.3(9) . . ?
C55 C65 H65A 125.4 . . ?
N45 C65 H65A 125.4 . . ?
N55 C75 C85 111.7(7) . . ?
N55 C75 H75A 124.1 . . ?
C85 C75 H75A 124.1 . . ?
C95 C85 C75 105.1(8) . . ?
C95 C85 H85A 127.4 . . ?
C75 C85 H85A 127.4 . . ?
N65 C95 C85 107.8(7) . . ?
N65 C95 H95A 126.1 . . ?
C85 C95 H95A 126.1 . . ?
N45 C105 N65 108.5(6) . . ?
N45 C105 N25 109.2(7) . . ?
N65 C105 N25 110.3(7) . . ?
N45 C105 C115 111.5(8) . . ?
N65 C105 C115 108.6(7) . . ?
N25 C105 C115 108.8(7) . . ?
O1' C115 O1 109.9(14) . . ?
O1' C115 C105 108.2(13) . . ?
O1 C115 C105 108.0(11) . . ?
O1' C115 H11W 2.3 . . ?
O1 C115 H11W 110.1 . . ?
C105 C115 H11W 110.1 . . ?
O1' C115 H11X 110.5 . . ?
O1 C115 H11X 110.1 . . ?
C105 C115 H11X 110.1 . . ?
H11W C115 H11X 108.4 . . ?
O1' C115 H11Y 104.9 . . ?
O1 C115 H11Y 116.6 . . ?
C105 C115 H11Y 109.0 . . ?
H11W C115 H11Y 102.9 . . ?
H11X C115 H11Y 7.0 . . ?
O1' C115 H11Z 113.8 . . ?
O1 C115 H11Z 7.9 . . ?
C105 C115 H11Z 111.9 . . ?
H11W C115 H11Z 113.7 . . ?
H11X C115 H11Z 102.2 . . ?
H11Y C115 H11Z 108.7 . . ?
C16 N16 N26 106.8(6) . . ?
C16 N16 Co2 133.0(5) . . ?
N26 N16 Co2 119.8(5) . . ?
N16 N26 C36 108.2(7) . . ?
N16 N26 C106 120.6(5) . . ?
C36 N26 C106 131.1(7) . . ?
C46 N36 N46 106.7(6) . . ?
C46 N36 Co2 132.7(5) . . ?
N46 N36 Co2 120.0(4) . . ?
N36 N46 C66 110.8(6) . . ?
N36 N46 C106 120.2(6) . . ?
C66 N46 C106 128.9(6) . . ?
C76 N56 N66 105.9(6) . . ?
C76 N56 Co2 133.3(5) . . ?
N66 N56 Co2 119.9(4) . . ?
N56 N66 C96 110.8(6) . . ?
N56 N66 C106 120.3(6) . . ?
C96 N66 C106 128.9(6) . . ?
N16 C16 C26 111.4(8) . . ?
N16 C16 H16A 124.3 . . ?
C26 C16 H16A 124.3 . . ?
C36 C26 C16 105.3(8) . . ?
C36 C26 H26A 127.4 . . ?
C16 C26 H26A 127.4 . . ?
C26 C36 N26 108.2(8) . . ?
C26 C36 H36A 125.9 . . ?
N26 C36 H36A 125.9 . . ?
N36 C46 C56 109.2(7) . . ?
N36 C46 H46A 125.4 . . ?
C56 C46 H46A 125.4 . . ?
C66 C56 C46 106.5(7) . . ?
C66 C56 H56A 126.7 . . ?
C46 C56 H56A 126.7 . . ?
C56 C66 N46 106.7(7) . . ?
C56 C66 H66A 126.6 . . ?
N46 C66 H66A 126.6 . . ?
N56 C76 C86 110.7(7) . . ?
N56 C76 H76A 124.6 . . ?
C86 C76 H76A 124.6 . . ?
C96 C86 C76 105.8(8) . . ?
C96 C86 H86A 127.1 . . ?
C76 C86 H86A 127.1 . . ?
C86 C96 N66 106.7(8) . . ?
C86 C96 H96A 126.6 . . ?
N66 C96 H96A 126.6 . . ?
N46 C106 N26 109.0(7) . . ?
N46 C106 N66 108.4(6) . . ?
N26 C106 N66 109.0(6) . . ?
N46 C106 C116 108.6(6) . . ?
N26 C106 C116 112.6(7) . . ?
N66 C106 C116 109.1(7) . . ?
O2 C116 C106 107.4(7) . . ?
O2 C116 H11B 110.2 . . ?
C106 C116 H11B 110.2 . . ?
O2 C116 H11C 110.2 . . ?
C106 C116 H11C 110.2 . . ?
H11B C116 H11C 108.5 . . ?
C17 N17 N27 105.3(5) . . ?
C17 N17 Co3 133.4(4) . . ?
N27 N17 Co3 121.3(4) . . ?
C37 N27 N17 110.4(5) . . ?
C37 N27 C107 130.4(6) . . ?
N17 N27 C107 119.2(5) . . ?
C47 N37 N47 104.3(5) . . ?
C47 N37 Co3 135.0(5) . . ?
N47 N37 Co3 120.8(4) . . ?
C67 N47 N37 111.4(6) . . ?
C67 N47 C107 128.9(6) . . ?
N37 N47 C107 119.6(5) . . ?
C77 N57 N67 105.6(5) . . ?
C77 N57 Co3 132.7(4) . . ?
N67 N57 Co3 121.2(4) . . ?
C97 N67 N57 109.9(6) . . ?
C97 N67 C107 130.2(6) . . ?
N57 N67 C107 119.8(5) . . ?
N17 C17 C27 111.2(6) . . ?
N17 C17 H17A 124.4 . . ?
C27 C17 H17A 124.4 . . ?
C37 C27 C17 105.3(6) . . ?
C37 C27 H27A 127.4 . . ?
C17 C27 H27A 127.4 . . ?
N27 C37 C27 107.8(6) . . ?
N27 C37 H37A 126.1 . . ?
C27 C37 H37A 126.1 . . ?
N37 C47 C57 111.0(6) . . ?
N37 C47 H47A 124.5 . . ?
C57 C47 H47A 124.5 . . ?
C67 C57 C47 106.3(7) . . ?
C67 C57 H57A 126.9 . . ?
C47 C57 H57A 126.9 . . ?
N47 C67 C57 107.1(7) . . ?
N47 C67 H67A 126.5 . . ?
C57 C67 H67A 126.5 . . ?
N57 C77 C87 110.9(7) . . ?
N57 C77 H77A 124.6 . . ?
C87 C77 H77A 124.6 . . ?
C97 C87 C77 105.8(7) . . ?
C97 C87 H87A 127.1 . . ?
C77 C87 H87A 127.1 . . ?
C87 C97 N67 107.9(7) . . ?
C87 C97 H97A 126.1 . . ?
N67 C97 H97A 126.1 . . ?
N67 C107 N27 108.5(5) . . ?
N67 C107 N47 109.6(5) . . ?
N27 C107 N47 109.1(5) . . ?
N67 C107 C117 110.5(6) . . ?
N27 C107 C117 109.4(6) . . ?
N47 C107 C117 109.7(6) . . ?
O3 C117 C107 109.3(6) . . ?
O3 C117 H11K 109.8 . . ?
C107 C117 H11K 109.8 . . ?
O3 C117 H11L 109.8 . . ?
C107 C117 H11L 109.8 . . ?
H11K C117 H11L 108.3 . . ?
C18 N18 N28 106.5(7) . . ?
C18 N18 Co4 133.5(6) . . ?
N28 N18 Co4 120.0(5) . . ?
C38 N28 N18 110.5(8) . . ?
C38 N28 C108 129.1(8) . . ?
N18 N28 C108 120.1(6) . . ?
C48 N38 N48 105.4(6) . . ?
C48 N38 Co4 133.6(5) . . ?
N48 N38 Co4 121.1(5) . . ?
C68 N48 N38 110.9(7) . . ?
C68 N48 C108 130.6(7) . . ?
N38 N48 C108 118.6(6) . . ?
C78 N58 N68 106.2(6) . . ?
C78 N58 Co4 132.5(5) . . ?
N68 N58 Co4 121.1(5) . . ?
N58 N68 C98 108.2(7) . . ?
N58 N68 C108 119.5(6) . . ?
C98 N68 C108 132.2(7) . . ?
N18 C18 C28 107.3(10) . . ?
N18 C18 H18A 126.3 . . ?
C28 C18 H18A 126.3 . . ?
C38 C28 C18 108.4(10) . . ?
C38 C28 H28A 125.8 . . ?
C18 C28 H28A 125.8 . . ?
N28 C38 C28 107.3(10) . . ?
N28 C38 H38A 126.4 . . ?
C28 C38 H38A 126.4 . . ?
N38 C48 C58 111.3(8) . . ?
N38 C48 H48A 124.3 . . ?
C58 C48 H48A 124.3 . . ?
C68 C58 C48 104.8(8) . . ?
C68 C58 H58A 127.6 . . ?
C48 C58 H58A 127.6 . . ?
N48 C68 C58 107.7(8) . . ?
N48 C68 H68A 126.2 . . ?
C58 C68 H68A 126.2 . . ?
N58 C78 C88 110.9(8) . . ?
N58 C78 H78A 124.5 . . ?
C88 C78 H78A 124.5 . . ?
C98 C88 C78 105.0(8) . . ?
C98 C88 H88A 127.5 . . ?
C78 C88 H88A 127.5 . . ?
C88 C98 N68 109.6(8) . . ?
C88 C98 H98A 125.2 . . ?
N68 C98 H98A 125.2 . . ?
N28 C108 N68 109.6(7) . . ?
N28 C108 N48 110.4(7) . . ?
N68 C108 N48 108.6(7) . . ?
N28 C108 C118 112.2(8) . . ?
N68 C108 C118 110.0(7) . . ?
N48 C108 C118 106.1(7) . . ?
O4 C118 C108 107.9(9) . . ?
O4 C118 H11M 110.1 . . ?
C108 C118 H11M 110.1 . . ?
O4 C118 H11N 110.1 . . ?
C108 C118 H11N 110.1 . . ?
H11M C118 H11N 108.4 . . ?
C2S N1S C1S 124.6(11) . . ?
C2S N1S C3S 117.2(10) . . ?
C1S N1S C3S 114.7(10) . . ?
O1S C1S N1S 130.9(15) . . ?
O1S C1S H1SA 114.6 . . ?
N1S C1S H1SA 114.6 . . ?
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 C5S 120.0(8) . . ?
C4S N2S C6S 124.7(10) . . ?
C5S N2S C6S 114.7(9) . . ?
C4S N2S C6S' 114.9(15) . . ?
C5S N2S C6S' 119.5(13) . . ?
C6S N2S C6S' 32.9(13) . . ?
O2S C4S N2S 127.3(10) . . ?
O2S C4S H4SA 116.3 . . ?
N2S C4S H4SA 116.3 . . ?
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 . . ?
N2S C6S' H6SD 109.5 . . ?
N2S C6S' H6SE 109.5 . . ?
H6SD C6S' H6SE 109.5 . . ?
N2S C6S' H6SF 109.5 . . ?
H6SD C6S' H6SF 109.5 . . ?
H6SE C6S' H6SF 109.5 . . ?
C7S N3S C9S 131.3(12) . . ?
C7S N3S C8S 109.4(12) . . ?
C9S N3S C8S 119.2(11) . . ?
O3S C7S N3S 139.4(17) . . ?
O3S C7S H7SA 110.3 . . ?
N3S C7S H7SA 110.3 . . ?
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 148.0(16) . . ?
C11S N4S C12S 118.4(15) . . ?
C10S N4S C12S 92.6(13) . . ?
O4S C10S N4S 117.3(17) . . ?
O4S C10S H10G 121.3 . . ?
N4S C10S H10G 121.3 . . ?
N4S C11S H11J 109.5 . . ?
N4S C11S H11O 109.5 . . ?
H11J C11S H11O 109.5 . . ?
N4S C11S H11P 109.5 . . ?
H11J C11S H11P 109.5 . . ?
H11O C11S H11P 109.5 . . ?
N4S C12S H12H 109.5 . . ?
N4S C12S H12I 109.5 . . ?
H12H C12S H12I 109.5 . . ?
N4S C12S H12J 109.5 . . ?
H12H C12S H12J 109.5 . . ?
H12I C12S H12J 109.5 . . ?
C13S N5S C14S 116.9(13) . . ?
C13S N5S C15S 118.3(13) . . ?
C14S N5S C15S 124.6(12) . . ?
O5S C13S N5S 124.0(14) . . ?
O5S C13S H13B 118.0 . . ?
N5S C13S H13B 118.0 . . ?
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 O6S C16T 25(2) . . ?
N6T C17S N6S 35.0(17) . . ?
N6T C17S H17B 142.3 . . ?
N6S C17S H17B 109.5 . . ?
N6T C17S H17C 98.6 . . ?
N6S C17S H17C 109.5 . . ?
H17B C17S H17C 109.5 . . ?
N6T C17S H17D 83.1 . . ?
N6S C17S H17D 109.5 . . ?
H17B C17S H17D 109.5 . . ?
H17C C17S H17D 109.5 . . ?
N6T C17S H17E 110.0 . . ?
N6S C17S H17E 109.9 . . ?
H17B C17S H17E 62.2 . . ?
H17C C17S H17E 140.1 . . ?
H17D C17S H17E 50.1 . . ?
N6T C17S H17F 108.6 . . ?
N6S C17S H17F 76.2 . . ?
H17B C17S H17F 51.1 . . ?
H17C C17S H17F 85.9 . . ?
H17D C17S H17F 159.5 . . ?
H17E C17S H17F 109.5 . . ?
N6T C17S H17G 109.9 . . ?
N6S C17S H17G 135.2 . . ?
H17B C17S H17G 107.3 . . ?
H17C C17S H17G 32.2 . . ?
H17D C17S H17G 80.8 . . ?
H17E C17S H17G 109.5 . . ?
H17F C17S H17G 109.5 . . ?
C18S N6S C16S 127(4) . . ?
C18S N6S C17S 119(3) . . ?
C16S N6S C17S 114(3) . . ?
O6S C16S N6S 131(4) . . ?
O6S C16S H16B 114.6 . . ?
N6S C16S H16B 114.6 . . ?
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 . . ?
C17S N6T C16T 143(3) . . ?
C17S N6T C18T 97(2) . . ?
C16T N6T C18T 95(3) . . ?
O6S C16T N6T 117(3) . . ?
O6S C16T H16C 121.4 . . ?
N6T C16T H16C 121.4 . . ?
N6T C18T H18E 109.5 . . ?
N6T C18T H18F 109.5 . . ?
H18E C18T H18F 109.5 . . ?
N6T C18T H18G 109.5 . . ?
H18E C18T H18G 109.5 . . ?
H18F C18T H18G 109.5 . . ?
C19S N7S C20S 120.4(14) . . ?
C19S N7S C21S 116.0(14) . . ?
C20S N7S C21S 123.0(14) . . ?
O7S C19S N7S 118.1(17) . . ?
O7S C19S H19F 121.0 . . ?
N7S C19S H19F 121.0 . . ?
O7S C19S H19G 15.4 . . ?
N7S C19S H19G 109.5 . . ?
H19F C19S H19G 127.8 . . ?
O7S C19S H19H 114.9 . . ?
N7S C19S H19H 109.5 . . ?
H19F C19S H19H 42.8 . . ?
H19G C19S H19H 109.5 . . ?
O7S C19S H19J 94.1 . . ?
N7S C19S H19J 109.5 . . ?
H19F C19S H19J 66.8 . . ?
H19G C19S H19J 109.5 . . ?
H19H C19S H19J 109.5 . . ?
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 . . ?
O7T C21S N7S 102(2) . . ?
O7T C21S H19C 9.9 . . ?
N7S C21S H19C 109.5 . . ?
O7T C21S H19D 106.8 . . ?
N7S C21S H19D 109.5 . . ?
H19C C21S H19D 109.5 . . ?
O7T C21S H19E 119.0 . . ?
N7S C21S H19E 109.5 . . ?
H19C C21S H19E 109.5 . . ?
H19D C21S H19E 109.5 . . ?
O7T C21S H19B 128.9 . . ?
N7S C21S H19B 128.9 . . ?
H19C C21S H19B 121.3 . . ?
H19D C21S H19B 60.3 . . ?
H19E C21S H19B 49.4 . . ?
C24S N8S C23S 115.1(16) . . ?
C24S N8S C22S 127.1(16) . . ?
C23S N8S C22S 107.4(16) . . ?
O8S C22S N8S 110(2) . . ?
O8S C22S H22B 125.1 . . ?
N8S C22S H22B 125.1 . . ?
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 . . ?
C26S N9S C27S 126(2) . . ?
C26S N9S C25S 119.3(19) . . ?
C27S N9S C25S 100.9(11) . . ?
O9S C25S N9S 113.3(14) . . ?
O9S C25S H25B 123.4 . . ?
N9S C25S H25B 123.4 . . ?
N9S C26S H26B 109.5 . . ?
N9S C26S H26C 109.5 . . ?
H26B C26S H26C 109.5 . . ?
N9S C26S H26D 109.5 . . ?
H26B C26S H26D 109.5 . . ?
H26C C26S H26D 109.5 . . ?
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 . . ?
C29S N10S C28S 103(2) . . ?
C29S N10S C30S 135(3) . . ?
C28S N10S C30S 114.5(19) . . ?
O10S C28S N10S 116.4(19) . . ?
O10S C28S H28B 121.8 . . ?
N10S C28S H28B 121.8 . . ?
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 . . ?
C32S N11S C33S 115(2) . . ?
C32S N11S C31S 142(3) . . ?
C33S N11S C31S 102.9(18) . . ?
O11S C31S N11S 105(3) . . ?
O11S C31S H31B 127.5 . . ?
N11S C31S H31B 127.5 . . ?
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 . . ?
C36S N12S C34S 104(2) . . ?
C36S N12S C35S 140(2) . . ?
C34S N12S C35S 114.4(18) . . ?
O12S C34S N12S 168(3) . . ?
O12S C34S H34B 95.9 . . ?
N12S C34S H34B 95.9 . . ?
O12S C34S H34C 73.3 . . ?
N12S C34S H34C 109.5 . . ?
H34B C34S H34C 77.1 . . ?
O12S C34S H34D 79.5 . . ?
N12S C34S H34D 109.5 . . ?
H34B C34S H34D 42.6 . . ?
H34C C34S H34D 109.5 . . ?
O12S C34S H34E 59.4 . . ?
N12S C34S H34E 109.5 . . ?
H34B C34S H34E 148.8 . . ?
H34C C34S H34E 109.5 . . ?
H34D C34S H34E 109.5 . . ?
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 O12T 114(3) . . ?
N12S C36S H36C 109.5 . . ?
O12T C36S H36C 6.3 . . ?
N12S C36S H36D 109.5 . . ?
O12T C36S H36D 103.5 . . ?
H36C C36S H36D 109.5 . . ?
N12S C36S H36E 109.5 . . ?
O12T C36S H36E 110.5 . . ?
H36C C36S H36E 109.5 . . ?
H36D C36S H36E 109.5 . . ?
N12S C36S H36B 122.9 . . ?
O12T C36S H36B 122.9 . . ?
H36C C36S H36B 127.5 . . ?
H36D C36S H36B 58.5 . . ?
H36E C36S H36B 51.0 . . ?
C37S N13S C39S 134(3) . . ?
C37S N13S C38S 122(3) . . ?
C39S N13S C38S 104(2) . . ?
N13S C37S O13S 114(3) . . ?
N13S C37S H37B 122.8 . . ?
O13S C37S H37B 122.8 . . ?
N13S C37S H37C 109.5 . . ?
O13S C37S H37C 136.1 . . ?
H37B C37S H37C 13.3 . . ?
N13S C37S H37D 109.5 . . ?
O13S C37S H37D 55.4 . . ?
H37B C37S H37D 102.5 . . ?
H37C C37S H37D 109.5 . . ?
N13S C37S H37E 109.5 . . ?
O13S C37S H37E 55.5 . . ?
H37B C37S H37E 102.4 . . ?
H37C C37S H37E 109.5 . . ?
H37D C37S H37E 109.5 . . ?
O13T C38S N13S 107(5) . . ?
O13T C38S H38C 137.3 . . ?
N13S C38S H38C 109.5 . . ?
O13T C38S H38D 35.9 . . ?
N13S C38S H38D 109.5 . . ?
H38C C38S H38D 109.5 . . ?
O13T C38S H38E 77.2 . . ?
N13S C38S H38E 109.5 . . ?
H38C C38S H38E 109.5 . . ?
H38D C38S H38E 109.5 . . ?
O13T C38S H38B 126.4 . . ?
N13S C38S H38B 126.4 . . ?
H38C C38S H38B 25.8 . . ?
H38D C38S H38B 113.7 . . ?
H38E C38S H38B 84.6 . . ?
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 . . ?
C40S N14S C41S 121.7(10) . . ?
C40S N14S C42S 119.0(9) . . ?
C41S N14S C42S 117.8(9) . . ?
O14S C40S N14S 126(3) . . ?
O14S C40S H40A 117.0 . . ?
N14S C40S H40A 117.0 . . ?
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 . . ?
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 1.921(7) . ?
Fe1 C131 1.924(8) . ?
Fe1 C141 1.937(9) . ?
Fe1 N51 1.963(6) . ?
Fe1 N31 1.963(5) . ?
Fe1 N11 1.967(6) . ?
Fe2 C132 1.918(8) . ?
Fe2 C142 1.920(8) . ?
Fe2 C152 1.920(7) . ?
Fe2 N12 1.959(5) . ?
Fe2 N52 1.962(6) . ?
Fe2 N32 1.987(5) . ?
Fe3 C153 1.911(8) . ?
Fe3 C143 1.920(7) . ?
Fe3 C133 1.931(7) . ?
Fe3 N53 1.957(6) . ?
Fe3 N33 1.965(6) . ?
Fe3 N13 1.978(6) . ?
Fe4 C134 1.921(7) . ?
Fe4 C144 1.925(7) . ?
Fe4 C154 1.930(7) . ?
Fe4 N34 1.962(5) . ?
Fe4 N14 1.967(5) . ?
Fe4 N54 1.977(5) . ?
Co1 N91 2.067(6) . ?
Co1 N94 2.077(6) . ?
Co1 N92 2.095(7) . ?
Co1 N15 2.109(6) . ?
Co1 N55 2.116(6) . ?
Co1 N35 2.150(6) . ?
Co2 N101 2.076(7) . ?
Co2 N93 2.078(6) . ?
Co2 N102 2.091(6) . ?
Co2 N16 2.125(6) . ?
Co2 N36 2.134(6) . ?
Co2 N56 2.139(6) . ?
Co3 N104 2.066(6) . ?
Co3 N112 2.075(5) . ?
Co3 N103 2.099(6) . ?
Co3 N17 2.115(5) . ?
Co3 N57 2.117(5) . ?
Co3 N37 2.130(6) . ?
Co4 N113 2.086(7) . ?
Co4 N114 2.086(6) . ?
Co4 N111 2.096(6) . ?
Co4 N58 2.106(6) . ?
Co4 N18 2.116(6) . ?
Co4 N38 2.136(6) . ?
B1 N7A 1.464(13) . ?
B1 N71 1.471(13) . ?
B1 N41 1.534(11) . ?
B1 N61 1.536(11) . ?
B1 N21 1.551(13) . ?
B2 N72 1.513(9) . ?
B2 N42 1.530(10) . ?
B2 N62 1.548(10) . ?
B2 N22 1.562(10) . ?
B3 N73 1.497(12) . ?
B3 N43 1.527(11) . ?
B3 N63 1.542(12) . ?
B3 N23 1.557(11) . ?
B4 N74 1.448(10) . ?
B4 N7B 1.478(11) . ?
B4 N44 1.524(10) . ?
B4 N64 1.529(9) . ?
B4 N24 1.562(9) . ?
O1 C115 1.415(18) . ?
O1 H1A 0.8400 . ?
O1 H11Z 0.4555 . ?
O1' C115 1.228(19) . ?
O1' H1'A 0.8400 . ?
O2 C116 1.475(10) . ?
O2 H2A 0.8400 . ?
O3 C117 1.374(9) . ?
O3 H3A 0.8400 . ?
O4 C118 1.388(12) . ?
O4 H4A 0.8400 . ?
Cl1 O7' 1.24(3) . ?
Cl1 O8 1.357(12) . ?
Cl1 O6' 1.43(4) . ?
Cl1 O6 1.44(2) . ?
Cl1 O5 1.444(5) . ?
Cl1 O7 1.491(9) . ?
Cl1 O8' 1.65(2) . ?
Cl2 O11 1.348(18) . ?
Cl2 O12' 1.37(2) . ?
Cl2 O9 1.430(5) . ?
Cl2 O10 1.437(6) . ?
Cl2 O12 1.526(13) . ?
Cl2 O11' 1.57(3) . ?
Cl3 O13 1.268(14) . ?
Cl3 O16 1.415(6) . ?
Cl3 O15 1.447(7) . ?
Cl3 O14 1.521(8) . ?
Cl3 O14' 1.71(3) . ?
Cl3 O13' 1.74(3) . ?
Cl4 O20 1.387(13) . ?
Cl4 O19' 1.39(2) . ?
Cl4 O18 1.423(6) . ?
Cl4 O17 1.431(5) . ?
Cl4 O19 1.475(11) . ?
Cl4 O20' 1.54(3) . ?
N11 C11 1.345(11) . ?
N11 N21 1.347(8) . ?
N21 C31 1.280(12) . ?
N31 C41 1.330(9) . ?
N31 N41 1.359(8) . ?
N41 C61 1.347(10) . ?
N51 C71 1.334(9) . ?
N51 N61 1.370(8) . ?
N61 C91 1.318(11) . ?
N91 C131 1.142(8) . ?
N101 C141 1.147(9) . ?
N111 C151 1.148(8) . ?
C11 C21 1.386(13) . ?
C11 H11A 0.9500 . ?
C21 C31 1.427(16) . ?
C21 H21A 0.9500 . ?
C31 H31A 0.9500 . ?
C41 C51 1.387(11) . ?
C41 H41A 0.9500 . ?
C51 C61 1.344(13) . ?
C51 H51A 0.9500 . ?
C61 H61A 0.9500 . ?
C71 C81 1.412(12) . ?
C71 H71A 0.9500 . ?
C81 C91 1.387(12) . ?
C81 H81A 0.9500 . ?
C91 H91A 0.9500 . ?
N71 C121 1.4200 . ?
N71 N81 1.4200 . ?
N81 C101 1.4200 . ?
C101 C111 1.4200 . ?
C101 H10F 0.9500 . ?
C111 C121 1.4200 . ?
C111 H11I 0.9500 . ?
C121 H12G 0.9500 . ?
N7A N8A 1.4200 . ?
N7A C12A 1.4200 . ?
N8A C10A 1.4200 . ?
C10A C11A 1.4200 . ?
C10A H10E 0.9500 . ?
C11A C12A 1.4200 . ?
C11A H11H 0.9500 . ?
C12A H12F 0.9500 . ?
N12 C12 1.341(8) . ?
N12 N22 1.358(7) . ?
N22 C32 1.351(8) . ?
N32 C42 1.326(9) . ?
N32 N42 1.381(7) . ?
N42 C62 1.344(9) . ?
N52 C72 1.327(9) . ?
N52 N62 1.368(7) . ?
N62 C92 1.314(9) . ?
N92 C132 1.156(8) . ?
N102 C142 1.153(8) . ?
N112 C152 1.149(8) . ?
C12 C22 1.357(10) . ?
C12 H12C 0.9500 . ?
C22 C32 1.366(10) . ?
C22 H22A 0.9500 . ?
C32 H32A 0.9500 . ?
C42 C52 1.402(10) . ?
C42 H42A 0.9500 . ?
C52 C62 1.387(12) . ?
C52 H52A 0.9500 . ?
C62 H62A 0.9500 . ?
C72 C82 1.405(11) . ?
C72 H72A 0.9500 . ?
C82 C92 1.383(11) . ?
C82 H82B 0.9500 . ?
C92 H92A 0.9500 . ?
N72 C122 1.340(11) . ?
N72 N82 1.356(9) . ?
N82 C102 1.315(10) . ?
C102 C112 1.389(13) . ?
C102 H10C 0.9500 . ?
C112 C122 1.400(13) . ?
C112 H11D 0.9500 . ?
C122 H12D 0.9500 . ?
N13 C13 1.339(9) . ?
N13 N23 1.369(8) . ?
N23 C33 1.312(10) . ?
N33 C43 1.353(8) . ?
N33 N43 1.365(8) . ?
N43 C63 1.358(10) . ?
N53 C73 1.331(9) . ?
N53 N63 1.364(8) . ?
N63 C93 1.357(10) . ?
N73 N83 1.304(13) . ?
N73 C123 1.381(12) . ?
N83 C103 1.441(17) . ?
N93 C133 1.127(8) . ?
N103 C143 1.145(8) . ?
N113 C153 1.163(8) . ?
C13 C23 1.411(11) . ?
C13 H13A 0.9500 . ?
C23 C33 1.379(13) . ?
C23 H23A 0.9500 . ?
C33 H33A 0.9500 . ?
C43 C53 1.374(11) . ?
C43 H43A 0.9500 . ?
C53 C63 1.357(11) . ?
C53 H53A 0.9500 . ?
C63 H63A 0.9500 . ?
C73 C83 1.350(11) . ?
C73 H73A 0.9500 . ?
C83 C93 1.373(13) . ?
C83 H83B 0.9500 . ?
C93 H93A 0.9500 . ?
C103 C113 1.348(19) . ?
C103 H10D 0.9500 . ?
C113 C123 1.332(15) . ?
C113 H11E 0.9500 . ?
C123 H12E 0.9500 . ?
N14 C14 1.348(8) . ?
N14 N24 1.364(7) . ?
N24 C34 1.331(9) . ?
N34 C44 1.327(9) . ?
N34 N44 1.372(7) . ?
N44 C64 1.352(9) . ?
N54 C74 1.333(8) . ?
N54 N64 1.375(7) . ?
N64 C94 1.353(9) . ?
N94 C134 1.151(8) . ?
N104 C144 1.148(8) . ?
N114 C154 1.134(8) . ?
C14 C24 1.382(11) . ?
C14 H14A 0.9500 . ?
C24 C34 1.369(11) . ?
C24 H24A 0.9500 . ?
C34 H34A 0.9500 . ?
C44 C54 1.350(10) . ?
C44 H44A 0.9500 . ?
C54 C64 1.364(12) . ?
C54 H54A 0.9500 . ?
C64 H64A 0.9500 . ?
C74 C84 1.366(10) . ?
C74 H74A 0.9500 . ?
C84 C94 1.384(11) . ?
C84 H84A 0.9500 . ?
C94 H94A 0.9500 . ?
N74 N84 1.4200 . ?
N74 C124 1.4200 . ?
N84 C104 1.4200 . ?
C104 C114 1.4200 . ?
C104 H10B 0.9500 . ?
C114 C124 1.4200 . ?
C114 H11G 0.9500 . ?
C124 H12B 0.9500 . ?
N7B C12B 1.4200 . ?
N7B N8B 1.4200 . ?
N8B C10B 1.4200 . ?
C10B C11B 1.4200 . ?
C10B H10A 0.9500 . ?
C11B C12B 1.4200 . ?
C11B H11F 0.9500 . ?
C12B H12A 0.9500 . ?
N15 N25 1.336(8) . ?
N15 C15 1.342(9) . ?
N25 C35 1.356(10) . ?
N25 C105 1.482(11) . ?
N35 C45 1.321(9) . ?
N35 N45 1.363(8) . ?
N45 C65 1.343(11) . ?
N45 C105 1.462(10) . ?
N55 C75 1.315(8) . ?
N55 N65 1.367(8) . ?
N65 C95 1.327(10) . ?
N65 C105 1.471(10) . ?
C15 C25 1.369(12) . ?
C15 H15A 0.9500 . ?
C25 C35 1.365(14) . ?
C25 H25A 0.9500 . ?
C35 H35A 0.9500 . ?
C45 C55 1.377(12) . ?
C45 H45A 0.9500 . ?
C55 C65 1.336(14) . ?
C55 H55A 0.9500 . ?
C65 H65A 0.9500 . ?
C75 C85 1.369(11) . ?
C75 H75A 0.9500 . ?
C85 C95 1.362(12) . ?
C85 H85A 0.9500 . ?
C95 H95A 0.9500 . ?
C105 C115 1.572(12) . ?
C115 H11W 0.9900 . ?
C115 H11X 0.9900 . ?
C115 H11Y 0.9901 . ?
C115 H11Z 0.9899 . ?
N16 C16 1.316(10) . ?
N16 N26 1.360(8) . ?
N26 C36 1.382(10) . ?
N26 C106 1.463(10) . ?
N36 C46 1.319(9) . ?
N36 N46 1.363(7) . ?
N46 C66 1.367(9) . ?
N46 C106 1.456(10) . ?
N56 C76 1.325(9) . ?
N56 N66 1.350(7) . ?
N66 C96 1.370(11) . ?
N66 C106 1.469(9) . ?
C16 C26 1.383(11) . ?
C16 H16A 0.9500 . ?
C26 C36 1.353(14) . ?
C26 H26A 0.9500 . ?
C36 H36A 0.9500 . ?
C46 C56 1.430(11) . ?
C46 H46A 0.9500 . ?
C56 C66 1.350(11) . ?
C56 H56A 0.9500 . ?
C66 H66A 0.9500 . ?
C76 C86 1.399(11) . ?
C76 H76A 0.9500 . ?
C86 C96 1.359(12) . ?
C86 H86A 0.9500 . ?
C96 H96A 0.9500 . ?
C106 C116 1.533(10) . ?
C116 H11B 0.9900 . ?
C116 H11C 0.9900 . ?
N17 C17 1.334(8) . ?
N17 N27 1.367(7) . ?
N27 C37 1.358(8) . ?
N27 C107 1.463(9) . ?
N37 C47 1.341(9) . ?
N37 N47 1.361(7) . ?
N47 C67 1.348(9) . ?
N47 C107 1.472(8) . ?
N57 C77 1.325(8) . ?
N57 N67 1.356(7) . ?
N67 C97 1.350(8) . ?
N67 C107 1.462(8) . ?
C17 C27 1.394(10) . ?
C17 H17A 0.9500 . ?
C27 C37 1.364(10) . ?
C27 H27A 0.9500 . ?
C37 H37A 0.9500 . ?
C47 C57 1.378(11) . ?
C47 H47A 0.9500 . ?
C57 C67 1.351(10) . ?
C57 H57A 0.9500 . ?
C67 H67A 0.9500 . ?
C77 C87 1.376(10) . ?
C77 H77A 0.9500 . ?
C87 C97 1.345(11) . ?
C87 H87A 0.9500 . ?
C97 H97A 0.9500 . ?
C107 C117 1.548(9) . ?
C117 H11K 0.9900 . ?
C117 H11L 0.9900 . ?
N18 C18 1.347(10) . ?
N18 N28 1.377(8) . ?
N28 C38 1.331(12) . ?
N28 C108 1.430(11) . ?
N38 C48 1.315(9) . ?
N38 N48 1.358(8) . ?
N48 C68 1.338(10) . ?
N48 C108 1.475(11) . ?
N58 C78 1.325(9) . ?
N58 N68 1.359(8) . ?
N68 C98 1.368(10) . ?
N68 C108 1.452(10) . ?
C18 C28 1.400(13) . ?
C18 H18A 0.9500 . ?
C28 C38 1.344(16) . ?
C28 H28A 0.9500 . ?
C38 H38A 0.9500 . ?
C48 C58 1.392(11) . ?
C48 H48A 0.9500 . ?
C58 C68 1.364(13) . ?
C58 H58A 0.9500 . ?
C68 H68A 0.9500 . ?
C78 C88 1.392(12) . ?
C78 H78A 0.9500 . ?
C88 C98 1.325(13) . ?
C88 H88A 0.9500 . ?
C98 H98A 0.9500 . ?
C108 C118 1.563(11) . ?
C118 H11M 0.9900 . ?
C118 H11N 0.9900 . ?
N1S C2S 1.386(13) . ?
N1S C1S 1.427(15) . ?
N1S C3S 1.459(14) . ?
O1S C1S 1.080(13) . ?
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 . ?
N2S C4S 1.296(11) . ?
N2S C5S 1.461(11) . ?
N2S C6S 1.469(15) . ?
N2S C6S' 1.57(3) . ?
O2S C4S 1.207(10) . ?
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 . ?
C6S' H6SD 0.9800 . ?
C6S' H6SE 0.9800 . ?
C6S' H6SF 0.9800 . ?
N3S C7S 1.332(16) . ?
N3S C9S 1.375(14) . ?
N3S C8S 1.438(14) . ?
O3S C7S 1.048(14) . ?
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 1.260(17) . ?
N4S C10S 1.446(19) . ?
N4S C12S 1.450(18) . ?
O4S C10S 1.195(9) . ?
C10S H10G 0.9500 . ?
C11S H11J 0.9800 . ?
C11S H11O 0.9800 . ?
C11S H11P 0.9800 . ?
C12S H12H 0.9800 . ?
C12S H12I 0.9800 . ?
C12S H12J 0.9800 . ?
N5S C13S 1.361(15) . ?
N5S C14S 1.475(15) . ?
N5S C15S 1.512(17) . ?
O5S C13S 1.271(14) . ?
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 1.19(3) . ?
O6S C16T 1.249(10) . ?
C17S N6T 1.27(3) . ?
C17S N6S 1.48(3) . ?
C17S H17B 0.9800 . ?
C17S H17C 0.9800 . ?
C17S H17D 0.9800 . ?
C17S H17E 0.9800 . ?
C17S H17F 0.9801 . ?
C17S H17G 0.9800 . ?
N6S C18S 1.33(4) . ?
N6S C16S 1.370(10) . ?
C16S H16B 0.9500 . ?
C18S H18B 0.9800 . ?
C18S H18C 0.9800 . ?
C18S H18D 0.9800 . ?
N6T C16T 1.461(19) . ?
N6T C18T 1.506(18) . ?
C16T H16C 0.9500 . ?
C18T H18E 0.9800 . ?
C18T H18F 0.9800 . ?
C18T H18G 0.9800 . ?
N7S C19S 1.386(17) . ?
N7S C20S 1.386(16) . ?
N7S C21S 1.407(16) . ?
O7S C19S 1.302(9) . ?
O7T C21S 1.18(3) . ?
C19S H19F 0.9500 . ?
C19S H19G 0.9800 . ?
C19S H19H 0.9800 . ?
C19S H19J 0.9800 . ?
C20S H20A 0.9800 . ?
C20S H20B 0.9800 . ?
C20S H20C 0.9800 . ?
C21S H19C 0.9800 . ?
C21S H19D 0.9800 . ?
C21S H19E 0.9800 . ?
C21S H19B 0.9500 . ?
O8S C22S 1.18(2) . ?
N8S C24S 1.383(19) . ?
N8S C23S 1.52(2) . ?
N8S C22S 1.57(2) . ?
C22S H22B 0.9500 . ?
C23S H23B 0.9800 . ?
C23S H23C 0.9800 . ?
C23S H23D 0.9800 . ?
C24S H24B 0.9800 . ?
C24S H24C 0.9800 . ?
C24S H24D 0.9800 . ?
O9S C25S 1.269(9) . ?
N9S C26S 1.31(2) . ?
N9S C27S 1.50(2) . ?
N9S C25S 1.58(2) . ?
C25S H25B 0.9500 . ?
C26S H26B 0.9800 . ?
C26S H26C 0.9800 . ?
C26S H26D 0.9800 . ?
C27S H27B 0.9800 . ?
C27S H27C 0.9800 . ?
C27S H27D 0.9800 . ?
N10S C29S 1.32(3) . ?
N10S C28S 1.42(3) . ?
N10S C30S 1.43(2) . ?
O10S C28S 1.266(10) . ?
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 . ?
N11S C32S 1.41(3) . ?
N11S C33S 1.52(3) . ?
N11S C31S 1.54(3) . ?
O11S C31S 1.34(3) . ?
C31S H31B 0.9500 . ?
C32S H32B 0.9800 . ?
C32S H32C 0.9800 . ?
C32S H32D 0.9800 . ?
C33S H33B 0.9800 . ?
C33S H33C 0.9800 . ?
C33S H33D 0.9800 . ?
N12S C36S 1.29(2) . ?
N12S C34S 1.36(2) . ?
N12S C35S 1.49(2) . ?
O12S C34S 1.29(3) . ?
O12T C36S 1.34(4) . ?
C34S H34B 0.9500 . ?
C34S H34C 0.9800 . ?
C34S H34D 0.9800 . ?
C34S H34E 0.9800 . ?
C35S H35B 0.9800 . ?
C35S H35C 0.9800 . ?
C35S H35D 0.9800 . ?
C36S H36C 0.9800 . ?
C36S H36D 0.9800 . ?
C36S H36E 0.9800 . ?
C36S H36B 0.9500 . ?
N13S C37S 1.14(3) . ?
N13S C39S 1.44(2) . ?
N13S C38S 1.51(3) . ?
O13S C37S 1.40(3) . ?
O13T C38S 1.02(6) . ?
C37S H37B 0.9500 . ?
C37S H37C 0.9800 . ?
C37S H37D 0.9800 . ?
C37S H37E 0.9800 . ?
C38S H38C 0.9800 . ?
C38S H38D 0.9800 . ?
C38S H38E 0.9800 . ?
C38S H38B 0.9500 . ?
C39S H39A 0.9800 . ?
C39S H39B 0.9800 . ?
C39S H39C 0.9800 . ?
N14S C40S 1.377(5) . ?
N14S C41S 1.398(9) . ?
N14S C42S 1.413(9) . ?
O14S C40S 1.254(5) . ?
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 . ?
