#------------------------------------------------------------------------------
#$Date: 2019-11-25 19:54:51 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/14/4131485.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_4131485
loop_
_publ_author_name
'Rizzuto, Felix J.'
'Wood, Daniel M.'
'Ronson, Tanya K.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Tuning the Redox Properties of Fullerene Clusters within a Metal-Organic
 Capsule.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11008
_journal_page_last               11011
_journal_paper_doi               10.1021/jacs.7b05788
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C336 H312 Fe4 N48 Ni6, C60, 8(B F4), 6.5(C7 H5 N O2)'
_chemical_formula_sum            'C435 H344.5 B8 F32 Fe4 N54.5 Ni6 O13'
_chemical_formula_weight         7813.27
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   38.8188(8)
_cell_length_b                   38.8188(8)
_cell_length_c                   111.372(3)
_cell_measurement_reflns_used    45351
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.6330
_cell_measurement_theta_min      1.4650
_cell_volume                     145342(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'GDA 8.44; generic data acquisition software'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean 0
_diffrn_detector_type            'Dectris Pilatus 2M'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'φ rotation with 0.2 degree frames'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       92
_diffrn_reflns_limit_l_min       -92
_diffrn_reflns_number            316681
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        16.681
_diffrn_reflns_theta_max         16.681
_diffrn_reflns_theta_min         1.471
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.5653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_description       block
_exptl_crystal_F_000             48480
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1302
_refine_ls_number_reflns         9789
_refine_ls_number_restraints     2795
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.1424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+1500.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3763
_refine_ls_wR_factor_ref         0.3879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8028
_reflns_number_total             9789
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b05788_si_003.cif
_cod_data_source_block           dwc60_sq
_cod_original_cell_volume        145342(7)
_cod_original_formula_sum        'C435 H344.50 B8 F32 Fe4 N54.50 Ni6 O13'
_cod_database_code               4131485
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.994
_shelx_estimated_absorpt_t_max   0.996
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.79505(6) 0.11108(6) 0.51281(2) 0.1236(9) Uani 1 1 d . . . . .
Fe2 Fe 0.6667 0.3333 0.36506(4) 0.1421(15) Uani 1 3 d S T P . .
Ni1 Ni 0.75979(7) 0.19308(7) 0.42641(2) 0.1541(9) Uani 1 1 d . . . . .
Ni2 Ni 0.88453(7) 0.41369(6) 0.51898(2) 0.1647(10) Uani 1 1 d . . . . .
N1 N 0.8462(4) 0.1340(4) 0.52166(11) 0.140(4) Uani 1 1 d D U . . .
N2 N 0.8304(3) 0.1538(3) 0.50123(10) 0.126(3) Uani 1 1 d D U . . .
N3 N 0.6405(4) 0.2812(4) 0.37377(11) 0.149(4) Uani 1 1 d D U . . .
N4 N 0.6152(3) 0.3032(3) 0.35526(11) 0.136(4) Uani 1 1 d D U . . .
N5 N 0.8090(4) 0.2147(4) 0.43507(12) 0.178(5) Uani 1 1 d D U . . .
N6 N 0.7807(4) 0.2398(4) 0.41567(13) 0.185(5) Uani 1 1 d D U . . .
N7 N 0.7114(4) 0.1706(4) 0.41709(11) 0.146(4) Uani 1 1 d D U . . .
N8 N 0.7377(4) 0.1486(4) 0.43707(11) 0.161(4) Uani 1 1 d D U . . .
C1 C 0.8539(5) 0.1245(5) 0.53247(14) 0.154(5) Uani 1 1 d D U . . .
H1 H 0.8332 0.1017 0.5363 0.185 Uiso 1 1 calc R U . . .
C2 C 0.8893(5) 0.1451(6) 0.53828(16) 0.169(6) Uani 1 1 d D U . . .
H2 H 0.8925 0.1376 0.5461 0.202 Uiso 1 1 calc R U . . .
C3 C 0.9194(6) 0.1761(6) 0.53275(16) 0.180(6) Uani 1 1 d D U . . .
H3 H 0.9442 0.1909 0.5367 0.216 Uiso 1 1 calc R U . . .
C4 C 0.9147(5) 0.1870(6) 0.52106(15) 0.189(7) Uani 1 1 d D U . . .
H4 H 0.9361 0.2086 0.5170 0.227 Uiso 1 1 calc R U . . .
C5 C 0.8773(4) 0.1647(5) 0.51570(14) 0.149(5) Uani 1 1 d D U . . .
C6 C 0.8662(4) 0.1740(5) 0.50398(13) 0.143(5) Uani 1 1 d D U . . .
H6 H 0.8852 0.1940 0.4988 0.172 Uiso 1 1 calc R U . . .
C7 C 0.8196(4) 0.1597(4) 0.48891(13) 0.136(4) Uani 1 1 d D U . . .
C8 C 0.8028(4) 0.1834(4) 0.48712(13) 0.143(4) Uani 1 1 d D U . . .
H8 H 0.7986 0.1965 0.4937 0.172 Uiso 1 1 calc R U . . .
C9 C 0.7922(4) 0.1877(4) 0.47549(12) 0.143(4) Uani 1 1 d D U . . .
H9 H 0.7798 0.2031 0.4742 0.172 Uiso 1 1 calc R U . . .
C10 C 0.7995(5) 0.1699(5) 0.46583(13) 0.154(4) Uani 1 1 d D U . . .
C11 C 0.8171(5) 0.1469(5) 0.46776(14) 0.167(5) Uani 1 1 d D U . . .
H11 H 0.8220 0.1346 0.4611 0.201 Uiso 1 1 calc R U . . .
C12 C 0.8278(5) 0.1414(5) 0.47913(13) 0.159(5) Uani 1 1 d D U . . .
H12 H 0.8402 0.1259 0.4804 0.190 Uiso 1 1 calc R U . . .
C13 C 0.7880(5) 0.1756(5) 0.45334(13) 0.149(4) Uani 1 1 d D U . . .
C14 C 0.8168(5) 0.2058(5) 0.44626(14) 0.168(5) Uani 1 1 d D U . . .
C15 C 0.8580(5) 0.2301(6) 0.44940(15) 0.182(6) Uani 1 1 d D U . . .
C16 C 0.8763(5) 0.2544(7) 0.43958(17) 0.228(7) Uani 1 1 d D U . . .
C17 C 0.8458(5) 0.2450(6) 0.43071(16) 0.197(7) Uani 1 1 d D U . . .
C18 C 0.8505(6) 0.2668(7) 0.42011(18) 0.223(8) Uani 1 1 d D U . . .
H18 H 0.8768 0.2833 0.4172 0.268 Uiso 1 1 calc R U . . .
C19 C 0.8198(5) 0.2660(6) 0.41368(19) 0.219(7) Uani 1 1 d D U . . .
C20 C 0.8246(5) 0.2973(6) 0.4059(2) 0.245(8) Uani 1 1 d D U . . .
C21 C 0.7878(6) 0.2877(6) 0.40191(19) 0.221(8) Uani 1 1 d D U . . .
C22 C 0.7587(5) 0.2515(5) 0.40863(16) 0.183(6) Uani 1 1 d D U . . .
C23 C 0.7198(5) 0.2276(5) 0.40575(14) 0.159(4) Uani 1 1 d D U . . .
C24 C 0.6965(5) 0.1884(5) 0.40909(13) 0.148(4) Uani 1 1 d D U . . .
C25 C 0.6582(5) 0.1597(5) 0.40476(15) 0.168(5) Uani 1 1 d D U . . .
C26 C 0.6504(5) 0.1237(5) 0.40874(17) 0.197(6) Uani 1 1 d D U . . .
C27 C 0.6822(5) 0.1312(5) 0.41706(15) 0.169(5) Uani 1 1 d D U . . .
C28 C 0.6812(5) 0.1032(5) 0.42474(15) 0.179(6) Uani 1 1 d D U . . .
H28 H 0.6637 0.0760 0.4229 0.215 Uiso 1 1 calc R U . . .
C29 C 0.7045(5) 0.1125(5) 0.43518(15) 0.167(5) Uani 1 1 d D U . . .
C30 C 0.6968(5) 0.0871(5) 0.44547(16) 0.197(6) Uani 1 1 d D U . . .
C31 C 0.7231(6) 0.1090(5) 0.45399(14) 0.182(6) Uani 1 1 d D U . . .
C32 C 0.7502(5) 0.1461(5) 0.44879(13) 0.160(5) Uani 1 1 d D U . . .
C33 C 0.6995(5) 0.2426(5) 0.39752(13) 0.161(4) Uani 1 1 d D U . . .
C34 C 0.6809(5) 0.2633(5) 0.40155(14) 0.164(5) Uani 1 1 d D U . . .
H34 H 0.6821 0.2692 0.4099 0.197 Uiso 1 1 calc R U . . .
C35 C 0.6609(5) 0.2758(5) 0.39397(14) 0.161(5) Uani 1 1 d D U . . .
H35 H 0.6471 0.2883 0.3971 0.193 Uiso 1 1 calc R U . . .
C36 C 0.6615(5) 0.2698(5) 0.38192(15) 0.149(4) Uani 1 1 d D U . . .
C37 C 0.6809(5) 0.2498(5) 0.37717(14) 0.161(5) Uani 1 1 d D U . . .
H37 H 0.6809 0.2454 0.3688 0.193 Uiso 1 1 calc R U . . .
C38 C 0.6998(5) 0.2370(5) 0.38512(13) 0.167(5) Uani 1 1 d D U . . .
H38 H 0.7133 0.2241 0.3821 0.200 Uiso 1 1 calc R U . . .
C39 C 0.6075(4) 0.2542(5) 0.36910(14) 0.148(5) Uani 1 1 d D U . . .
H39 H 0.5946 0.2275 0.3719 0.178 Uiso 1 1 calc R U . . .
C40 C 0.5906(4) 0.2662(4) 0.35940(13) 0.138(4) Uani 1 1 d D U . . .
C41 C 0.5530(4) 0.2407(5) 0.35483(15) 0.158(5) Uani 1 1 d D U . . .
H41 H 0.5362 0.2150 0.3581 0.189 Uiso 1 1 calc R U . . .
C42 C 0.5413(4) 0.2551(5) 0.34517(15) 0.159(5) Uani 1 1 d D U . . .
H42 H 0.5164 0.2387 0.3414 0.191 Uiso 1 1 calc R U . . .
C43 C 0.5653(4) 0.2926(4) 0.34113(14) 0.147(5) Uani 1 1 d D U . . .
H43 H 0.5562 0.3033 0.3350 0.176 Uiso 1 1 calc R U . . .
C44 C 0.6033(4) 0.3155(4) 0.34589(13) 0.138(4) Uani 1 1 d D U . . .
H44 H 0.6211 0.3404 0.3423 0.166 Uiso 1 1 calc R U . . .
C45 C 0.8827(5) 0.2354(6) 0.46077(14) 0.188(7) Uani 1 1 d D U . . .
H45A H 0.9107 0.2549 0.4592 0.282 Uiso 1 1 calc R U . . .
H45B H 0.8803 0.2099 0.4630 0.282 Uiso 1 1 calc R U . . .
H45C H 0.8729 0.2449 0.4674 0.282 Uiso 1 1 calc R U . . .
C46 C 0.9206(5) 0.2847(7) 0.4376(2) 0.260(9) Uani 1 1 d D U . . .
H46A H 0.9321 0.3017 0.4448 0.312 Uiso 1 1 calc R U . . .
H46B H 0.9241 0.3019 0.4306 0.312 Uiso 1 1 calc R U . . .
C47 C 0.9407(7) 0.2592(10) 0.4353(3) 0.358(15) Uani 1 1 d D U . . .
H47A H 0.9233 0.2320 0.4382 0.537 Uiso 1 1 calc R U . . .
H47B H 0.9661 0.2709 0.4396 0.537 Uiso 1 1 calc R U . . .
H47C H 0.9455 0.2587 0.4267 0.537 Uiso 1 1 calc R U . . .
C48 C 0.8650(7) 0.3290(8) 0.4006(3) 0.300(12) Uiso 1 1 d D U . . .
H48Z H 0.8802 0.3500 0.4067 0.359 Uiso 0.45(4) 1 calc R U P A 1
H48Y H 0.8610 0.3416 0.3934 0.359 Uiso 0.45(4) 1 calc R U P A 1
H48X H 0.8850 0.3206 0.4018 0.359 Uiso 0.55(4) 1 calc R U P A 2
H48V H 0.8623 0.3321 0.3919 0.359 Uiso 0.55(4) 1 calc R U P A 2
C49 C 0.8876(15) 0.3067(18) 0.3973(8) 0.41(5) Uiso 0.45(4) 1 d D U P A 1
H49A H 0.9136 0.3256 0.3939 0.616 Uiso 0.45(4) 1 calc R U P A 1
H49B H 0.8913 0.2944 0.4045 0.616 Uiso 0.45(4) 1 calc R U P A 1
H49C H 0.8721 0.2861 0.3913 0.616 Uiso 0.45(4) 1 calc R U P A 1
C50 C 0.7797(7) 0.3137(8) 0.3934(3) 0.322(16) Uani 1 1 d D U . . .
H50A H 0.7566 0.3151 0.3962 0.483 Uiso 1 1 calc R U . . .
H50B H 0.7745 0.3022 0.3853 0.483 Uiso 1 1 calc R U . . .
H50C H 0.8030 0.3405 0.3932 0.483 Uiso 1 1 calc R U . . .
C51 C 0.6279(6) 0.1639(6) 0.39689(17) 0.213(8) Uani 1 1 d D U . . .
H51A H 0.6012 0.1413 0.3983 0.319 Uiso 1 1 calc R U . . .
H51B H 0.6348 0.1643 0.3884 0.319 Uiso 1 1 calc R U . . .
H51C H 0.6284 0.1887 0.3989 0.319 Uiso 1 1 calc R U . . .
C52 C 0.6133(6) 0.0845(5) 0.4067(2) 0.248(9) Uani 1 1 d D U . . .
H52A H 0.6184 0.0625 0.4085 0.298 Uiso 1 1 calc R U . . .
H52B H 0.6048 0.0823 0.3983 0.298 Uiso 1 1 calc R U . . .
C53 C 0.5798(6) 0.0816(8) 0.4152(3) 0.308(13) Uani 1 1 d D U . . .
H53A H 0.5908 0.0914 0.4232 0.462 Uiso 1 1 calc R U . . .
H53B H 0.5585 0.0538 0.4158 0.462 Uiso 1 1 calc R U . . .
H53C H 0.5690 0.0977 0.4119 0.462 Uiso 1 1 calc R U . . .
C54 C 0.6618(6) 0.0456(5) 0.4457(2) 0.240(9) Uani 1 1 d D U . . .
H54A H 0.6678 0.0284 0.4508 0.288 Uiso 1 1 calc R U . . .
H54B H 0.6563 0.0343 0.4374 0.288 Uiso 1 1 calc R U . . .
C55 C 0.6249(6) 0.0467(7) 0.4506(3) 0.289(12) Uani 1 1 d D U . . .
H55A H 0.6219 0.0672 0.4464 0.433 Uiso 1 1 calc R U . . .
H55B H 0.6285 0.0529 0.4592 0.433 Uiso 1 1 calc R U . . .
H55C H 0.6009 0.0207 0.4494 0.433 Uiso 1 1 calc R U . . .
C56 C 0.7223(6) 0.0939(6) 0.46682(14) 0.212(8) Uani 1 1 d D U . . .
H56A H 0.6950 0.0738 0.4689 0.318 Uiso 1 1 calc R U . . .
H56B H 0.7319 0.1162 0.4725 0.318 Uiso 1 1 calc R U . . .
H56C H 0.7394 0.0821 0.4673 0.318 Uiso 1 1 calc R U . . .
C49' C 0.8785(13) 0.3685(8) 0.4070(5) 0.31(3) Uiso 0.55(4) 1 d D U P A 2
H49D H 0.9041 0.3888 0.4038 0.472 Uiso 0.55(4) 1 calc R U P A 2
H49E H 0.8587 0.3768 0.4058 0.472 Uiso 0.55(4) 1 calc R U P A 2
H49F H 0.8813 0.3653 0.4156 0.472 Uiso 0.55(4) 1 calc R U P A 2
N9 N 0.7635(4) 0.0711(4) 0.52472(12) 0.149(4) Uani 1 1 d D U . . .
N10 N 0.7821(3) 0.1441(3) 0.52336(11) 0.126(3) Uani 1 1 d D U . . .
N11 N 0.9113(3) 0.6578(3) 0.50286(10) 0.123(3) Uani 1 1 d D U . . .
N12 N 0.9250(3) 0.7303(3) 0.50234(10) 0.146(4) Uani 1 1 d D U . . .
N13 N 0.8569(4) 0.3734(4) 0.53072(12) 0.169(4) Uani 1 1 d D U . . .
N14 N 0.8747(4) 0.4516(4) 0.52754(12) 0.171(4) Uani 1 1 d D U . . .
N15 N 0.9137(4) 0.4556(3) 0.50698(12) 0.164(4) Uani 1 1 d D U . . .
N16 N 0.8943(4) 0.3769(3) 0.51036(13) 0.168(4) Uani 1 1 d D U . . .
C57 C 0.7527(5) 0.0320(5) 0.52506(18) 0.181(6) Uani 1 1 d D U . . .
H57 H 0.7640 0.0228 0.5192 0.217 Uiso 1 1 calc R U . . .
C58 C 0.7269(6) 0.0051(6) 0.53305(19) 0.201(7) Uani 1 1 d D U . . .
H58 H 0.7189 -0.0224 0.5325 0.241 Uiso 1 1 calc R U . . .
C59 C 0.7133(7) 0.0187(5) 0.5417(2) 0.217(7) Uani 1 1 d D U . . .
H59 H 0.6964 0.0006 0.5476 0.261 Uiso 1 1 calc R U . . .
C60 C 0.7229(6) 0.0591(5) 0.54248(17) 0.201(6) Uani 1 1 d D U . . .
H60 H 0.7128 0.0685 0.5487 0.241 Uiso 1 1 calc R U . . .
C61 C 0.7485(5) 0.0841(4) 0.53349(15) 0.156(5) Uani 1 1 d D U . . .
C62 C 0.7620(4) 0.1269(4) 0.53255(14) 0.140(5) Uani 1 1 d D U . . .
H62 H 0.7559 0.1406 0.5385 0.168 Uiso 1 1 calc R U . . .
C63 C 0.7983(4) 0.1875(4) 0.52283(13) 0.132(4) Uani 1 1 d D U . . .
C64 C 0.8340(5) 0.2120(4) 0.52805(17) 0.177(6) Uani 1 1 d D U . . .
H64 H 0.8476 0.2014 0.5324 0.212 Uiso 1 1 calc R U . . .
C65 C 0.8504(5) 0.2529(4) 0.52687(18) 0.185(6) Uani 1 1 d D U . . .
H65 H 0.8757 0.2700 0.5303 0.222 Uiso 1 1 calc R U . . .
C66 C 0.8313(4) 0.2694(4) 0.52088(15) 0.153(4) Uani 1 1 d D U . . .
C67 C 0.7948(4) 0.2441(4) 0.51537(16) 0.157(5) Uani 1 1 d D U . . .
H67 H 0.7812 0.2551 0.5112 0.189 Uiso 1 1 calc R U . . .
C68 C 0.7781(4) 0.2029(4) 0.51599(14) 0.147(5) Uani 1 1 d D U . . .
H68 H 0.7539 0.1856 0.5120 0.176 Uiso 1 1 calc R U . . .
C69 C 0.8492(5) 0.3142(4) 0.52078(15) 0.153(4) Uani 1 1 d D U . . .
C70 C 0.8424(5) 0.3329(4) 0.53029(16) 0.169(5) Uani 1 1 d D U . . .
C71 C 0.8215(7) 0.3126(5) 0.54095(18) 0.208(7) Uani 1 1 d D U . . .
C72 C 0.8260(7) 0.3421(5) 0.54872(16) 0.229(7) Uani 1 1 d D U . . .
C73 C 0.8469(7) 0.3793(5) 0.54228(17) 0.206(7) Uani 1 1 d D U . . .
C74 C 0.8500(7) 0.4151(5) 0.54637(17) 0.211(7) Uani 1 1 d D U . . .
H74 H 0.8446 0.4171 0.5546 0.253 Uiso 1 1 calc R U . . .
C75 C 0.8604(7) 0.4471(5) 0.53901(16) 0.196(6) Uani 1 1 d D U . . .
C76 C 0.8529(7) 0.4783(6) 0.54229(16) 0.216(6) Uani 1 1 d D U . . .
C77 C 0.8616(6) 0.5018(5) 0.53252(17) 0.197(6) Uani 1 1 d D U . . .
C78 C 0.8784(5) 0.4871(4) 0.52318(15) 0.158(5) Uani 1 1 d D U . . .
C79 C 0.8960(5) 0.5051(4) 0.51275(15) 0.155(4) Uani 1 1 d D U . . .
C80 C 0.9143(5) 0.4916(5) 0.50474(16) 0.169(5) Uani 1 1 d D U . . .
C81 C 0.9401(6) 0.5118(5) 0.49489(16) 0.188(6) Uani 1 1 d D U . . .
C82 C 0.9575(6) 0.4905(5) 0.49118(16) 0.209(6) Uani 1 1 d D U . . .
C83 C 0.9384(6) 0.4542(5) 0.49839(18) 0.195(6) Uani 1 1 d D U . . .
C84 C 0.9453(6) 0.4235(5) 0.4967(2) 0.219(7) Uani 1 1 d D U . . .
H84 H 0.9680 0.4286 0.4921 0.262 Uiso 1 1 calc R U . . .
C85 C 0.9213(6) 0.3850(5) 0.5011(2) 0.212(7) Uani 1 1 d D U . . .
C86 C 0.9236(7) 0.3503(5) 0.49813(19) 0.237(8) Uani 1 1 d D U . . .
C87 C 0.8917(6) 0.3190(4) 0.5030(2) 0.220(8) Uani 1 1 d D U . . .
C88 C 0.8758(5) 0.3352(4) 0.51121(16) 0.166(5) Uani 1 1 d D U . . .
C89 C 0.8994(5) 0.5441(4) 0.50962(14) 0.150(4) Uani 1 1 d D U . . .
C90 C 0.8739(5) 0.5487(4) 0.50181(15) 0.160(5) Uani 1 1 d D U . . .
H90 H 0.8538 0.5258 0.4978 0.192 Uiso 1 1 calc R U . . .
C91 C 0.8766(5) 0.5855(4) 0.49955(15) 0.156(5) Uani 1 1 d D U . . .
H91 H 0.8575 0.5870 0.4945 0.188 Uiso 1 1 calc R U . . .
C92 C 0.9066(4) 0.6191(4) 0.50458(13) 0.132(4) Uani 1 1 d D U . . .
C93 C 0.9343(5) 0.6158(4) 0.51231(15) 0.157(5) Uani 1 1 d D U . . .
H93 H 0.9554 0.6389 0.5159 0.188 Uiso 1 1 calc R U . . .
C94 C 0.9303(5) 0.5785(4) 0.51457(15) 0.154(5) Uani 1 1 d D U . . .
H94 H 0.9491 0.5766 0.5196 0.185 Uiso 1 1 calc R U . . .
C95 C 0.9362(5) 0.6804(4) 0.49465(15) 0.148(5) Uani 1 1 d D U . . .
H95 H 0.9491 0.6709 0.4895 0.178 Uiso 1 1 calc R U . . .
C96 C 0.9434(4) 0.7212(3) 0.49369(13) 0.154(5) Uani 1 1 d D U . . .
C97 C 0.9684(5) 0.7480(4) 0.48522(13) 0.179(6) Uani 1 1 d D U . . .
H97 H 0.9820 0.7407 0.4796 0.215 Uiso 1 1 calc R U . . .
C98 C 0.9730(5) 0.7856(3) 0.48519(14) 0.202(7) Uani 1 1 d D U . . .
H98 H 0.9881 0.8040 0.4791 0.242 Uiso 1 1 calc R U . . .
C99 C 0.9556(5) 0.7961(3) 0.49416(15) 0.194(7) Uani 1 1 d D U . . .
H99 H 0.9601 0.8225 0.4946 0.233 Uiso 1 1 calc R U . . .
C100 C 0.9312(5) 0.7676(3) 0.50249(13) 0.188(6) Uani 1 1 d D U . . .
H100 H 0.9185 0.7747 0.5085 0.225 Uiso 1 1 calc R U . . .
C101 C 0.7981(8) 0.2689(5) 0.5447(2) 0.271(12) Uani 1 1 d D U . . .
H10A H 0.7886 0.2671 0.5530 0.406 Uiso 1 1 calc R U . . .
H10B H 0.8153 0.2572 0.5443 0.406 Uiso 1 1 calc R U . . .
H10C H 0.7753 0.2544 0.5394 0.406 Uiso 1 1 calc R U . . .
C102 C 0.8155(9) 0.3394(9) 0.56210(18) 0.292(11) Uiso 1 1 d D U . . .
H10Z H 0.7914 0.3135 0.5639 0.350 Uiso 0.43(4) 1 calc R U P B 1
H10Y H 0.8103 0.3610 0.5644 0.350 Uiso 0.43(4) 1 calc R U P B 1
H10X H 0.8329 0.3651 0.5661 0.350 Uiso 0.57(4) 1 calc R U P B 2
H10V H 0.8189 0.3185 0.5661 0.350 Uiso 0.57(4) 1 calc R U P B 2
C103 C 0.8520(16) 0.343(2) 0.5691(3) 0.32(4) Uiso 0.43(4) 1 d D U P B 1
H10D H 0.8468 0.3419 0.5777 0.484 Uiso 0.43(4) 1 calc R U P B 1
H10E H 0.8568 0.3218 0.5667 0.484 Uiso 0.43(4) 1 calc R U P B 1
H10F H 0.8755 0.3691 0.5672 0.484 Uiso 0.43(4) 1 calc R U P B 1
C104 C 0.8393(8) 0.4834(8) 0.55474(18) 0.265(10) Uiso 1 1 d D U . . .
H11Z H 0.8173 0.4577 0.5577 0.318 Uiso 0.57(4) 1 calc R U P C 1
H11Y H 0.8299 0.5028 0.5544 0.318 Uiso 0.57(4) 1 calc R U P C 1
H11X H 0.8481 0.4710 0.5609 0.318 Uiso 0.43(4) 1 calc R U P C 2
H11V H 0.8515 0.5121 0.5566 0.318 Uiso 0.43(4) 1 calc R U P C 2
C105 C 0.8756(14) 0.499(2) 0.5632(3) 0.42(4) Uiso 0.57(4) 1 d D U P C 1
H10G H 0.8679 0.5022 0.5713 0.633 Uiso 0.57(4) 1 calc R U P C 1
H10H H 0.8846 0.4790 0.5635 0.633 Uiso 0.57(4) 1 calc R U P C 1
H10I H 0.8972 0.5240 0.5603 0.633 Uiso 0.57(4) 1 calc R U P C 1
C106 C 0.8542(7) 0.5368(6) 0.5317(2) 0.249(10) Uani 1 1 d D U . . .
H10J H 0.8293 0.5301 0.5358 0.373 Uiso 1 1 calc R U . . .
H10K H 0.8521 0.5425 0.5232 0.373 Uiso 1 1 calc R U . . .
H10L H 0.8763 0.5603 0.5354 0.373 Uiso 1 1 calc R U . . .
C107 C 0.9467(7) 0.5491(5) 0.48819(18) 0.214(8) Uani 1 1 d D U . . .
H10M H 0.9611 0.5724 0.4934 0.321 Uiso 1 1 calc R U . . .
H10N H 0.9209 0.5462 0.4860 0.321 Uiso 1 1 calc R U . . .
H10O H 0.9623 0.5525 0.4809 0.321 Uiso 1 1 calc R U . . .
C108 C 0.9845(6) 0.4986(7) 0.48054(19) 0.253(9) Uani 1 1 d D U . . .
H10P H 1.0010 0.4861 0.4818 0.303 Uiso 1 1 calc R U . . .
H10Q H 1.0024 0.5276 0.4796 0.303 Uiso 1 1 calc R U . . .
C109 C 0.9583(9) 0.4811(11) 0.46904(18) 0.354(17) Uani 1 1 d D U . . .
H10R H 0.9379 0.4534 0.4705 0.531 Uiso 1 1 calc R U . . .
H10S H 0.9751 0.4823 0.4623 0.531 Uiso 1 1 calc R U . . .
H10T H 0.9455 0.4967 0.4671 0.531 Uiso 1 1 calc R U . . .
C110 C 0.9539(7) 0.3498(7) 0.4897(2) 0.286(10) Uani 1 1 d D U . . .
H11A H 0.9557 0.3255 0.4910 0.343 Uiso 1 1 calc R U . . .
H11B H 0.9804 0.3734 0.4911 0.343 Uiso 1 1 calc R U . . .
C111 C 0.9390(10) 0.3505(9) 0.4766(2) 0.337(14) Uani 1 1 d D U . . .
H11C H 0.9444 0.3334 0.4714 0.505 Uiso 1 1 calc R U . . .
H11D H 0.9530 0.3778 0.4736 0.505 Uiso 1 1 calc R U . . .
H11E H 0.9104 0.3407 0.4768 0.505 Uiso 1 1 calc R U . . .
C112 C 0.8799(8) 0.2754(4) 0.5006(2) 0.291(14) Uani 1 1 d D U . . .
H11F H 0.8556 0.2579 0.5051 0.436 Uiso 1 1 calc R U . . .
H11G H 0.8751 0.2697 0.4920 0.436 Uiso 1 1 calc R U . . .
H11H H 0.9014 0.2709 0.5033 0.436 Uiso 1 1 calc R U . . .
C303 C 0.7711(11) 0.3289(19) 0.5628(4) 0.36(4) Uiso 0.57(4) 1 d D U P B 2
H30A H 0.7631 0.3269 0.5712 0.543 Uiso 0.57(4) 1 calc R U P B 2
H30B H 0.7681 0.3498 0.5589 0.543 Uiso 0.57(4) 1 calc R U P B 2
H30C H 0.7542 0.3035 0.5588 0.543 Uiso 0.57(4) 1 calc R U P B 2
C305 C 0.7942(9) 0.4639(15) 0.5549(4) 0.23(3) Uiso 0.43(4) 1 d D U P C 2
H30D H 0.7855 0.4672 0.5629 0.341 Uiso 0.43(4) 1 calc R U P C 2
H30E H 0.7857 0.4765 0.5489 0.341 Uiso 0.43(4) 1 calc R U P C 2
H30F H 0.7823 0.4355 0.5531 0.341 Uiso 0.43(4) 1 calc R U P C 2
C200 C 0.6928(3) 0.2572(4) 0.51597(6) 0.33(3) Uiso 0.3333 1 d G U P D -1
C201 C 0.6697(3) 0.2464(4) 0.52671(6) 0.35(3) Uiso 0.3333 1 d G U P D -1
C202 C 0.6851(3) 0.2700(4) 0.53757(6) 0.39(3) Uiso 0.3333 1 d G U P D -1
C203 C 0.7234(3) 0.3039(4) 0.53723(6) 0.36(3) Uiso 0.3333 1 d G U P D -1
C204 C 0.7467(3) 0.3152(4) 0.52605(6) 0.30(3) Uiso 0.3333 1 d G U P D -1
C205 C 0.7315(3) 0.2928(4) 0.51588(5) 0.31(3) Uiso 0.3333 1 d G U P D -1
C206 C 0.6134(4) 0.3646(5) 0.50048(9) 0.42(3) Uiso 0.3333 1 d G U P D -1
C207 C 0.5901(4) 0.3526(6) 0.51102(9) 0.38(3) Uiso 0.3333 1 d G U P D -1
C208 C 0.6052(4) 0.3757(6) 0.52137(9) 0.36(3) Uiso 0.3333 1 d G U P D -1
C209 C 0.6447(5) 0.4112(5) 0.52110(9) 0.33(3) Uiso 0.3333 1 d G U P D -1
C210 C 0.6675(5) 0.4227(5) 0.51072(9) 0.35(3) Uiso 0.3333 1 d G U P D -1
C211 C 0.6509(4) 0.3983(5) 0.49998(9) 0.40(3) Uiso 0.3333 1 d G U P D -1
C212 C 0.6988(4) 0.3414(5) 0.54911(7) 0.45(3) Uiso 0.3333 1 d G U P D -1
C213 C 0.7098(4) 0.4369(5) 0.51129(9) 0.31(3) Uiso 0.3333 1 d G U P D -1
C214 C 0.7569(3) 0.3529(3) 0.50347(6) 0.37(3) Uiso 0.3333 1 d G U P D -1
C215 C 0.6172(3) 0.2471(5) 0.53653(7) 0.36(3) Uiso 0.3333 1 d G U P D -1
C216 C 0.6274(3) 0.2326(5) 0.52625(6) 0.34(3) Uiso 0.3333 1 d G U P D -1
C217 C 0.5804(4) 0.3147(6) 0.53404(8) 0.39(3) Uiso 0.3333 1 d G U P D -1
C218 C 0.6173(3) 0.2606(5) 0.49624(7) 0.42(3) Uiso 0.3333 1 d G U P D -1
C219 C 0.5698(3) 0.2570(5) 0.52417(8) 0.34(3) Uiso 0.3333 1 d G U P D -1
C220 C 0.7010(3) 0.2889(4) 0.49746(6) 0.41(3) Uiso 0.3333 1 d G U P D -1
C221 C 0.7192(4) 0.4076(5) 0.54106(8) 0.41(3) Uiso 0.3333 1 d G U P D -1
C222 C 0.7207(4) 0.4213(4) 0.50069(8) 0.41(3) Uiso 0.3333 1 d G U P D -1
C223 C 0.7677(4) 0.4122(4) 0.51305(7) 0.35(3) Uiso 0.3333 1 d G U P D -1
C224 C 0.6092(3) 0.2295(5) 0.51521(7) 0.37(3) Uiso 0.3333 1 d G U P D -1
C225 C 0.5951(4) 0.2963(6) 0.54146(8) 0.39(3) Uiso 0.3333 1 d G U P D -1
C226 C 0.5794(3) 0.2423(5) 0.51416(7) 0.37(3) Uiso 0.3333 1 d G U P D -1
C227 C 0.6361(4) 0.3805(6) 0.54007(9) 0.36(3) Uiso 0.3333 1 d G U P D -1
C228 C 0.6597(3) 0.3059(5) 0.54933(7) 0.45(3) Uiso 0.3333 1 d G U P D -1
C229 C 0.7075(3) 0.3508(4) 0.48909(7) 0.44(3) Uiso 0.3333 1 d G U P D -1
C230 C 0.6842(4) 0.3982(5) 0.49377(8) 0.41(3) Uiso 0.3333 1 d G U P D -1
C231 C 0.6737(2) 0.2548(4) 0.50473(6) 0.37(3) Uiso 0.3333 1 d G U P D -1
C232 C 0.6638(5) 0.4144(5) 0.53279(9) 0.30(3) Uiso 0.3333 1 d G U P D -1
C233 C 0.6782(4) 0.3636(4) 0.48808(8) 0.45(3) Uiso 0.3333 1 d G U P D -1
C234 C 0.5844(3) 0.2614(5) 0.50251(7) 0.42(3) Uiso 0.3333 1 d G U P D -1
C235 C 0.6297(4) 0.3180(5) 0.54844(8) 0.45(3) Uiso 0.3333 1 d G U P D -1
C236 C 0.7578(4) 0.4271(4) 0.52320(8) 0.35(3) Uiso 0.3333 1 d G U P D -1
C237 C 0.7419(3) 0.3732(4) 0.49552(7) 0.40(3) Uiso 0.3333 1 d G U P D -1
C238 C 0.7282(4) 0.4393(5) 0.52229(9) 0.33(3) Uiso 0.3333 1 d G U P D -1
C239 C 0.6534(3) 0.2714(5) 0.54368(6) 0.39(3) Uiso 0.3333 1 d G U P D -1
C240 C 0.7525(4) 0.4072(4) 0.53472(8) 0.38(3) Uiso 0.3333 1 d G U P D -1
C241 C 0.7680(3) 0.3593(4) 0.52553(6) 0.31(3) Uiso 0.3333 1 d G U P D -1
C242 C 0.7726(3) 0.3773(4) 0.51429(7) 0.34(3) Uiso 0.3333 1 d G U P D -1
C243 C 0.5689(4) 0.3093(6) 0.51207(9) 0.36(3) Uiso 0.3333 1 d G U P D -1
C244 C 0.5640(4) 0.2911(6) 0.52295(8) 0.36(3) Uiso 0.3333 1 d G U P D -1
C245 C 0.6327(3) 0.2408(4) 0.50403(6) 0.40(3) Uiso 0.3333 1 d G U P D -1
C246 C 0.7482(4) 0.4093(4) 0.50167(8) 0.37(3) Uiso 0.3333 1 d G U P D -1
C247 C 0.5883(3) 0.2595(5) 0.53573(7) 0.36(3) Uiso 0.3333 1 d G U P D -1
C248 C 0.7368(3) 0.3128(3) 0.50417(6) 0.37(3) Uiso 0.3333 1 d G U P D -1
C249 C 0.7042(4) 0.4276(5) 0.53312(9) 0.34(3) Uiso 0.3333 1 d G U P D -1
C250 C 0.7294(3) 0.3401(4) 0.54314(6) 0.39(3) Uiso 0.3333 1 d G U P D -1
C251 C 0.6000(4) 0.3565(6) 0.53316(9) 0.37(3) Uiso 0.3333 1 d G U P D -1
C252 C 0.6067(4) 0.3280(5) 0.49425(8) 0.42(3) Uiso 0.3333 1 d G U P D -1
C253 C 0.6387(3) 0.3284(5) 0.48830(8) 0.45(3) Uiso 0.3333 1 d G U P D -1
C254 C 0.6509(4) 0.3614(5) 0.54764(8) 0.43(3) Uiso 0.3333 1 d G U P D -1
C255 C 0.5791(3) 0.2939(5) 0.50156(8) 0.44(3) Uiso 0.3333 1 d G U P D -1
C256 C 0.6441(3) 0.2936(4) 0.48932(7) 0.45(3) Uiso 0.3333 1 d G U P D -1
C257 C 0.6857(3) 0.3066(4) 0.48989(6) 0.44(3) Uiso 0.3333 1 d G U P D -1
C258 C 0.6939(4) 0.3762(5) 0.54805(8) 0.45(3) Uiso 0.3333 1 d G U P D -1
C259 C 0.7574(3) 0.3738(4) 0.53582(7) 0.36(3) Uiso 0.3333 1 d G U P D -1
C1B C 0.9592(2) 0.3259(3) 0.53330(6) 0.192(10) Uiso 0.6667 1 d DG U P . .
C2B C 0.9468(3) 0.2995(3) 0.54298(6) 0.226(12) Uiso 0.6667 1 d DG U P . .
H2B H 0.9518 0.2780 0.5430 0.271 Uiso 0.6667 1 calc R U P . .
C3B C 0.9271(3) 0.3049(3) 0.55265(5) 0.332(19) Uiso 0.6667 1 d DG U P . .
H3B H 0.9187 0.2870 0.5592 0.398 Uiso 0.6667 1 calc R U P . .
C4B C 0.9198(3) 0.3367(3) 0.55264(6) 0.321(19) Uiso 0.6667 1 d DG U P . .
H4B H 0.9063 0.3404 0.5592 0.385 Uiso 0.6667 1 calc R U P . .
C5B C 0.9321(3) 0.3631(3) 0.54296(6) 0.287(17) Uiso 0.6667 1 d DG U P . .
H5B H 0.9271 0.3847 0.5430 0.344 Uiso 0.6667 1 calc R U P . .
C6B C 0.9518(3) 0.3577(3) 0.53328(6) 0.208(11) Uiso 0.6667 1 d DG U P . .
H6B H 0.9603 0.3756 0.5267 0.250 Uiso 0.6667 1 calc R U P . .
N1B N 0.9769(2) 0.3219(2) 0.52346(6) 0.194(8) Uiso 0.6667 1 d DG U P . .
O1B O 0.9789(2) 0.2940(3) 0.52426(6) 0.290(12) Uiso 0.6667 1 d DG U P . .
O2B O 0.9941(2) 0.3502(2) 0.51604(7) 0.295(12) Uiso 0.6667 1 d DG U P . .
C1A C 0.7294(3) 0.1397(3) 0.38729(5) 0.235(11) Uiso 0.523(16) 1 d DG U P E 1
C2A C 0.7369(2) 0.1153(3) 0.39478(6) 0.243(12) Uiso 0.523(16) 1 d DG U P E 1
H2A H 0.7176 0.0880 0.3957 0.291 Uiso 0.523(16) 1 calc R U P E 1
C3A C 0.7730(2) 0.1311(3) 0.40097(5) 0.220(11) Uiso 0.523(16) 1 d DG U P E 1
H3A H 0.7781 0.1146 0.4061 0.264 Uiso 0.523(16) 1 calc R U P E 1
C4A C 0.8015(2) 0.1713(3) 0.39968(5) 0.239(12) Uiso 0.523(16) 1 d DG U P E 1
H4A H 0.8260 0.1821 0.4039 0.287 Uiso 0.523(16) 1 calc R U P E 1
C5A C 0.7940(3) 0.1957(3) 0.39219(5) 0.244(11) Uiso 0.523(16) 1 d DG U P E 1
H5A H 0.8134 0.2230 0.3913 0.293 Uiso 0.523(16) 1 calc R U P E 1
C6A C 0.7579(3) 0.1799(3) 0.38600(5) 0.239(12) Uiso 0.523(16) 1 d DG U P E 1
H6A H 0.7528 0.1964 0.3809 0.287 Uiso 0.523(16) 1 calc R U P E 1
N1A N 0.6938(3) 0.1270(4) 0.38157(6) 0.266(12) Uiso 0.523(16) 1 d DG U P E 1
O1A O 0.6779(3) 0.0934(4) 0.38081(6) 0.35(2) Uiso 0.523(16) 1 d DG U P E 1
O2A O 0.6909(3) 0.1505(4) 0.37425(5) 0.251(14) Uiso 0.523(16) 1 d DG U P E 1
C1E C 0.7352(3) 0.1312(3) 0.39021(5) 0.234(11) Uiso 0.477(16) 1 d DG U P E 2
C2E C 0.7607(2) 0.1268(3) 0.39809(6) 0.230(11) Uiso 0.477(16) 1 d DG U P E 2
H2E H 0.7525 0.1017 0.4017 0.276 Uiso 0.477(16) 1 calc R U P E 2
C3E C 0.7981(2) 0.1592(3) 0.40066(5) 0.229(12) Uiso 0.477(16) 1 d DG U P E 2
H3E H 0.8155 0.1562 0.4060 0.275 Uiso 0.477(16) 1 calc R U P E 2
C4E C 0.8102(2) 0.1961(3) 0.39535(5) 0.249(14) Uiso 0.477(16) 1 d DG U P E 2
H4E H 0.8357 0.2182 0.3971 0.299 Uiso 0.477(16) 1 calc R U P E 2
C5E C 0.7847(3) 0.2006(3) 0.38747(5) 0.242(13) Uiso 0.477(16) 1 d DG U P E 2
H5E H 0.7928 0.2257 0.3839 0.290 Uiso 0.477(16) 1 calc R U P E 2
C6E C 0.7472(3) 0.1681(3) 0.38490(5) 0.240(12) Uiso 0.477(16) 1 d DG U P E 2
H6E H 0.7298 0.1712 0.3795 0.288 Uiso 0.477(16) 1 calc R U P E 2
N1E N 0.6961(3) 0.0971(3) 0.38745(6) 0.273(13) Uiso 0.477(16) 1 d DG U P E 2
O1E O 0.6863(3) 0.0652(3) 0.39246(7) 0.293(17) Uiso 0.477(16) 1 d DG U P E 2
O2E O 0.6747(3) 0.1011(4) 0.38002(6) 0.39(2) Uiso 0.477(16) 1 d DG U P E 2
C1C C 0.8080(3) 0.3348(3) 0.47757(5) 0.270(18) Uiso 0.5 1 d DG U P D 3
C2C C 0.8361(3) 0.3628(2) 0.48525(6) 0.217(15) Uiso 0.5 1 d DG U P D 3
H2C H 0.8487 0.3553 0.4912 0.261 Uiso 0.5 1 calc R U P D 3
C3C C 0.8453(3) 0.4022(3) 0.48406(7) 0.194(13) Uiso 0.5 1 d DG U P D 3
H3C H 0.8641 0.4219 0.4893 0.233 Uiso 0.5 1 calc R U P D 3
C4C C 0.8273(3) 0.4129(3) 0.47532(7) 0.244(17) Uiso 0.5 1 d DG U P D 3
H4C H 0.8337 0.4398 0.4746 0.293 Uiso 0.5 1 calc R U P D 3
C5C C 0.7997(3) 0.3844(3) 0.46760(7) 0.30(2) Uiso 0.5 1 d DG U P D 3
H5C H 0.7878 0.3921 0.4615 0.361 Uiso 0.5 1 calc R U P D 3
C6C C 0.7894(3) 0.3447(3) 0.46868(6) 0.32(2) Uiso 0.5 1 d DG U P D 3
H6C H 0.7703 0.3250 0.4635 0.389 Uiso 0.5 1 calc R U P D 3
N1C N 0.7969(2) 0.2928(2) 0.47914(5) 0.307(19) Uiso 0.5 1 d DG U P D 3
O1C O 0.8122(2) 0.2848(2) 0.48748(5) 0.35(2) Uiso 0.5 1 d DG U P D 3
O2C O 0.7740(2) 0.2683(3) 0.47191(5) 0.42(3) Uiso 0.5 1 d DG U P D 3
B1 B 0.9443(2) 0.1794(2) 0.48058(6) 0.180(15) Uiso 0.458(3) 1 d DG U P F 1
F1 F 0.9518(2) 0.2133(2) 0.48617(6) 0.222(9) Uiso 0.458(3) 1 d DG U P F 1
F2 F 0.9301(2) 0.1787(2) 0.46951(6) 0.266(13) Uiso 0.458(3) 1 d DG U P F 1
F3 F 0.9782(2) 0.1785(3) 0.47903(7) 0.176(7) Uiso 0.458(3) 1 d DG U P F 1
F4 F 0.9192(2) 0.1475(2) 0.48712(7) 0.195(8) Uiso 0.458(3) 1 d DG U P F 1
B1' B 0.95379(19) 0.2515(2) 0.49577(6) 0.173(19) Uiso 0.313(3) 1 d DG U P G 2
F1' F 0.98414(18) 0.2891(2) 0.49454(6) 0.237(15) Uiso 0.313(3) 1 d DG U P G 2
F2' F 0.9336(2) 0.2484(2) 0.50591(6) 0.256(17) Uiso 0.313(3) 1 d DG U P G 2
F3' F 0.92937(18) 0.2424(2) 0.48626(6) 0.204(12) Uiso 0.313(3) 1 d DG U P G 2
F4' F 0.9670(2) 0.2255(2) 0.49613(6) 0.162(9) Uiso 0.313(3) 1 d DG U P G 2
B1A B 0.9435(2) 0.1609(2) 0.47432(7) 0.193(19) Uiso 0.229(3) 1 d DG U P H 3
F1A F 0.9285(2) 0.1866(2) 0.47191(6) 0.25(2) Uiso 0.229(3) 1 d DG U P H 3
F3A F 0.9505(2) 0.1610(2) 0.48673(7) 0.27(2) Uiso 0.229(3) 1 d DG U P H 3
F2A F 0.9157(3) 0.1220(2) 0.47060(7) 0.179(14) Uiso 0.229(3) 1 d DG U P H 3
F4A F 0.9795(2) 0.1742(3) 0.46804(7) 0.29(3) Uiso 0.229(3) 1 d DG U P H 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3435 0.8063 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3453 1.0605 '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'
F F 0.0168 0.0099 '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
N9 Fe1 N11 87.1(5) . 3_665
N9 Fe1 N10 81.3(5) . .
N11 Fe1 N10 97.1(4) 3_665 .
N9 Fe1 N1 96.3(5) . .
N11 Fe1 N1 175.5(5) 3_665 .
N10 Fe1 N1 86.3(5) . .
N9 Fe1 N2 176.6(5) . .
N11 Fe1 N2 96.3(4) 3_665 .
N10 Fe1 N2 97.8(5) . .
N1 Fe1 N2 80.3(5) . .
N9 Fe1 N12 96.0(5) . 3_665
N11 Fe1 N12 81.0(4) 3_665 3_665
N10 Fe1 N12 176.8(5) . 3_665
N1 Fe1 N12 95.7(5) . 3_665
N2 Fe1 N12 85.0(5) . 3_665
N3 Fe2 N3 98.5(5) . 2_655
N3 Fe2 N3 98.5(5) . 3_665
N3 Fe2 N3 98.5(5) 2_655 3_665
N3 Fe2 N4 79.9(5) . .
N3 Fe2 N4 174.1(5) 2_655 .
N3 Fe2 N4 87.3(5) 3_665 .
N3 Fe2 N4 87.3(5) . 2_655
N3 Fe2 N4 79.9(5) 2_655 2_655
N3 Fe2 N4 174.1(5) 3_665 2_655
N4 Fe2 N4 94.4(5) . 2_655
N3 Fe2 N4 174.1(5) . 3_665
N3 Fe2 N4 87.3(5) 2_655 3_665
N3 Fe2 N4 79.9(5) 3_665 3_665
N4 Fe2 N4 94.4(5) . 3_665
N4 Fe2 N4 94.4(5) 2_655 3_665
N8 Ni1 N5 89.0(5) . .
N8 Ni1 N7 91.8(5) . .
N5 Ni1 N7 177.3(6) . .
N8 Ni1 N6 177.2(6) . .
N5 Ni1 N6 92.4(6) . .
N7 Ni1 N6 87.0(5) . .
N13 Ni2 N16 88.4(5) . .
N13 Ni2 N14 92.4(5) . .
N16 Ni2 N14 179.1(6) . .
N13 Ni2 N15 179.3(7) . .
N16 Ni2 N15 91.6(5) . .
N14 Ni2 N15 87.5(5) . .
C1 N1 C5 117.1(14) . .
C1 N1 Fe1 129.4(12) . .
C5 N1 Fe1 113.4(10) . .
C6 N2 C7 116.3(13) . .
C6 N2 Fe1 116.6(10) . .
C7 N2 Fe1 126.4(9) . .
C39 N3 C36 119.6(13) . .
C39 N3 Fe2 114.8(10) . .
C36 N3 Fe2 122.8(10) . .
C44 N4 C40 117.8(12) . .
C44 N4 Fe2 129.0(10) . .
C40 N4 Fe2 113.2(9) . .
C14 N5 C17 105.3(14) . .
C14 N5 Ni1 130.2(12) . .
C17 N5 Ni1 124.5(11) . .
C19 N6 C22 107.4(14) . .
C19 N6 Ni1 125.4(12) . .
C22 N6 Ni1 127.1(11) . .
C27 N7 C24 103.4(12) . .
C27 N7 Ni1 125.2(10) . .
C24 N7 Ni1 131.4(10) . .
C29 N8 C32 104.6(13) . .
C29 N8 Ni1 126.8(11) . .
C32 N8 Ni1 128.5(11) . .
N1 C1 C2 124.6(17) . .
N1 C1 H1 117.7 . .
C2 C1 H1 117.7 . .
C3 C2 C1 118.8(17) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 120.6(18) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 117.3(16) . .
C5 C4 H4 121.4 . .
C3 C4 H4 121.4 . .
N1 C5 C4 121.4(14) . .
N1 C5 C6 113.8(13) . .
C4 C5 C6 124.4(15) . .
N2 C6 C5 115.8(14) . .
N2 C6 H6 122.1 . .
C5 C6 H6 122.1 . .
C8 C7 C12 121.3(13) . .
C8 C7 N2 119.8(12) . .
C12 C7 N2 118.9(12) . .
C7 C8 C9 118.5(14) . .
C7 C8 H8 120.8 . .
C9 C8 H8 120.8 . .
C10 C9 C8 121.3(14) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C9 C10 C11 119.5(14) . .
C9 C10 C13 119.6(13) . .
C11 C10 C13 120.9(14) . .
C12 C11 C10 121.5(15) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C11 C12 C7 117.9(14) . .
C11 C12 H12 121.1 . .
C7 C12 H12 121.1 . .
C14 C13 C32 123.0(14) . .
C14 C13 C10 118.3(14) . .
C32 C13 C10 118.0(14) . .
N5 C14 C13 122.9(15) . .
N5 C14 C15 111.8(15) . .
C13 C14 C15 125.2(15) . .
C16 C15 C14 106.2(13) . .
C16 C15 C45 118.9(15) . .
C14 C15 C45 134.8(16) . .
C15 C16 C17 106.9(14) . .
C15 C16 C46 129.1(16) . .
C17 C16 C46 123.9(17) . .
N5 C17 C18 124.2(15) . .
N5 C17 C16 109.8(14) . .
C18 C17 C16 125.3(18) . .
C19 C18 C17 124.9(17) . .
C19 C18 H18 117.6 . .
C17 C18 H18 117.6 . .
N6 C19 C18 124.1(17) . .
N6 C19 C20 111.2(16) . .
C18 C19 C20 123.6(17) . .
C21 C20 C19 107.0(15) . .
C21 C20 C48 127.2(19) . .
C19 C20 C48 124.0(19) . .
C20 C21 C22 107.0(14) . .
C20 C21 C50 123.8(18) . .
C22 C21 C50 128.7(18) . .
C23 C22 N6 124.3(15) . .
C23 C22 C21 125.8(16) . .
N6 C22 C21 107.0(14) . .
C22 C23 C24 125.7(14) . .
C22 C23 C33 119.9(15) . .
C24 C23 C33 114.3(14) . .
C23 C24 N7 120.4(14) . .
C23 C24 C25 128.7(14) . .
N7 C24 C25 110.7(13) . .
C26 C25 C24 107.6(13) . .
C26 C25 C51 120.7(15) . .
C24 C25 C51 131.6(15) . .
C25 C26 C27 106.0(13) . .
C25 C26 C52 127.2(16) . .
C27 C26 C52 126.0(16) . .
C28 C27 N7 124.3(14) . .
C28 C27 C26 123.8(15) . .
N7 C27 C26 111.6(13) . .
C27 C28 C29 123.6(15) . .
C27 C28 H28 118.2 . .
C29 C28 H28 118.2 . .
N8 C29 C28 123.2(15) . .
N8 C29 C30 110.2(14) . .
C28 C29 C30 126.6(15) . .
C31 C30 C29 107.4(14) . .
C31 C30 C54 131.5(17) . .
C29 C30 C54 120.8(16) . .
C30 C31 C32 107.3(13) . .
C30 C31 C56 123.7(16) . .
C32 C31 C56 129.0(16) . .
N8 C32 C31 110.0(13) . .
N8 C32 C13 121.5(14) . .
C31 C32 C13 127.9(14) . .
C34 C33 C38 117.1(13) . .
C34 C33 C23 123.4(14) . .
C38 C33 C23 119.5(14) . .
C35 C34 C33 123.2(15) . .
C35 C34 H34 118.4 . .
C33 C34 H34 118.4 . .
C36 C35 C34 118.5(15) . .
C36 C35 H35 120.7 . .
C34 C35 H35 120.7 . .
C35 C36 N3 120.8(14) . .
C35 C36 C37 121.0(14) . .
N3 C36 C37 118.0(14) . .
C38 C37 C36 118.5(14) . .
C38 C37 H37 120.8 . .
C36 C37 H37 120.8 . .
C37 C38 C33 121.5(14) . .
C37 C38 H38 119.2 . .
C33 C38 H38 119.2 . .
N3 C39 C40 117.6(14) . .
N3 C39 H39 121.2 . .
C40 C39 H39 121.2 . .
N4 C40 C41 124.5(13) . .
N4 C40 C39 113.8(12) . .
C41 C40 C39 121.7(13) . .
C42 C41 C40 115.8(14) . .
C42 C41 H41 122.1 . .
C40 C41 H41 122.1 . .
C43 C42 C41 120.2(15) . .
C43 C42 H42 119.9 . .
C41 C42 H42 119.9 . .
C42 C43 C44 120.0(14) . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
N4 C44 C43 121.3(14) . .
N4 C44 H44 119.3 . .
C43 C44 H44 119.3 . .
C15 C45 H45A 109.5 . .
C15 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C15 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C16 C46 C47 105.2(14) . .
C16 C46 H46A 110.7 . .
C47 C46 H46A 110.7 . .
C16 C46 H46B 110.7 . .
C47 C46 H46B 110.7 . .
H46A C46 H46B 108.8 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C49' C48 C20 109.1(17) . .
C20 C48 C49 106.1(16) . .
C20 C48 H48Z 110.5 . .
C49 C48 H48Z 110.5 . .
C20 C48 H48Y 110.5 . .
C49 C48 H48Y 110.5 . .
H48Z C48 H48Y 108.7 . .
C49' C48 H48X 109.9 . .
C20 C48 H48X 109.9 . .
C49' C48 H48V 109.9 . .
C20 C48 H48V 109.9 . .
H48X C48 H48V 108.3 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C21 C50 H50A 109.5 . .
C21 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C21 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C25 C51 H51A 109.5 . .
C25 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C25 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C26 C52 C53 109.2(14) . .
C26 C52 H52A 109.8 . .
C53 C52 H52A 109.8 . .
C26 C52 H52B 109.8 . .
C53 C52 H52B 109.8 . .
H52A C52 H52B 108.3 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C30 C54 C55 109.0(14) . .
C30 C54 H54A 109.9 . .
C55 C54 H54A 109.9 . .
C30 C54 H54B 109.9 . .
C55 C54 H54B 109.9 . .
H54A C54 H54B 108.3 . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C31 C56 H56A 109.5 . .
C31 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C31 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C48 C49' H49D 109.5 . .
C48 C49' H49E 109.5 . .
H49D C49' H49E 109.5 . .
C48 C49' H49F 109.5 . .
H49D C49' H49F 109.5 . .
H49E C49' H49F 109.5 . .
C57 N9 C61 116.4(14) . .
C57 N9 Fe1 129.2(13) . .
C61 N9 Fe1 114.2(10) . .
C62 N10 C63 115.7(12) . .
C62 N10 Fe1 115.6(10) . .
C63 N10 Fe1 127.9(10) . .
C95 N11 C92 117.7(11) . .
C95 N11 Fe1 114.7(9) . 2_655
C92 N11 Fe1 127.2(9) . 2_655
C100 N12 C96 117.4(4) . .
C100 N12 Fe1 128.7(6) . 2_655
C96 N12 Fe1 113.8(6) . 2_655
C70 N13 C73 103.3(13) . .
C70 N13 Ni2 130.8(12) . .
C73 N13 Ni2 125.9(10) . .
C75 N14 C78 106.5(13) . .
C75 N14 Ni2 125.5(11) . .
C78 N14 Ni2 127.9(11) . .
C83 N15 C80 104.5(12) . .
C83 N15 Ni2 124.3(10) . .
C80 N15 Ni2 131.2(10) . .
C85 N16 C88 101.7(12) . .
C85 N16 Ni2 127.9(10) . .
C88 N16 Ni2 130.3(11) . .
N9 C57 C58 125.2(18) . .
N9 C57 H57 117.4 . .
C58 C57 H57 117.4 . .
C59 C58 C57 117.0(19) . .
C59 C58 H58 121.5 . .
C57 C58 H58 121.5 . .
C58 C59 C60 123.2(19) . .
C58 C59 H59 118.4 . .
C60 C59 H59 118.4 . .
C61 C60 C59 115.0(16) . .
C61 C60 H60 122.5 . .
C59 C60 H60 122.5 . .
N9 C61 C60 122.9(15) . .
N9 C61 C62 113.1(14) . .
C60 C61 C62 124.0(16) . .
N10 C62 C61 115.5(14) . .
N10 C62 H62 122.2 . .
C61 C62 H62 122.2 . .
C64 C63 C68 121.2(13) . .
C64 C63 N10 119.0(12) . .
C68 C63 N10 119.5(12) . .
C63 C64 C65 118.9(14) . .
C63 C64 H64 120.6 . .
C65 C64 H64 120.6 . .
C66 C65 C64 122.3(14) . .
C66 C65 H65 118.8 . .
C64 C65 H65 118.8 . .
C65 C66 C67 118.7(13) . .
C65 C66 C69 119.7(13) . .
C67 C66 C69 121.6(13) . .
C68 C67 C66 120.6(13) . .
C68 C67 H67 119.7 . .
C66 C67 H67 119.7 . .
C67 C68 C63 118.1(13) . .
C67 C68 H68 120.9 . .
C63 C68 H68 120.9 . .
C70 C69 C88 123.2(14) . .
C70 C69 C66 119.9(14) . .
C88 C69 C66 116.6(13) . .
N13 C70 C69 123.3(15) . .
N13 C70 C71 113.3(14) . .
C69 C70 C71 123.3(14) . .
C72 C71 C70 105.1(14) . .
C72 C71 C101 120.4(16) . .
C70 C71 C101 134.5(16) . .
C71 C72 C73 107.1(15) . .
C71 C72 C102 129.5(18) . .
C73 C72 C102 123.2(18) . .
N13 C73 C74 124.5(15) . .
N13 C73 C72 110.9(14) . .
C74 C73 C72 123.6(17) . .
C75 C74 C73 122.8(17) . .
C75 C74 H74 118.6 . .
C73 C74 H74 118.6 . .
N14 C75 C74 126.3(16) . .
N14 C75 C76 111.8(15) . .
C74 C75 C76 121.5(16) . .
C77 C76 C75 106.4(14) . .
C77 C76 C104 128.8(18) . .
C75 C76 C104 124.8(18) . .
C76 C77 C78 108.1(14) . .
C76 C77 C106 124.0(17) . .
C78 C77 C106 127.9(16) . .
C79 C78 N14 125.5(14) . .
C79 C78 C77 127.6(14) . .
N14 C78 C77 106.7(13) . .
C78 C79 C80 125.3(14) . .
C78 C79 C89 119.2(14) . .
C80 C79 C89 115.3(14) . .
C79 C80 N15 119.9(14) . .
C79 C80 C81 129.4(14) . .
N15 C80 C81 110.0(13) . .
C82 C81 C80 108.8(13) . .
C82 C81 C107 121.6(15) . .
C80 C81 C107 129.4(15) . .
C81 C82 C83 104.6(13) . .
C81 C82 C108 127.9(16) . .
C83 C82 C108 126.6(15) . .
C84 C83 N15 125.5(15) . .
C84 C83 C82 122.8(16) . .
N15 C83 C82 111.7(13) . .
C83 C84 C85 124.9(17) . .
C83 C84 H84 117.6 . .
C85 C84 H84 117.6 . .
N16 C85 C84 121.7(15) . .
N16 C85 C86 110.7(14) . .
C84 C85 C86 127.3(16) . .
C87 C86 C85 107.3(15) . .
C87 C86 C110 127.6(17) . .
C85 C86 C110 124.7(17) . .
C86 C87 C88 105.5(13) . .
C86 C87 C112 124.3(16) . .
C88 C87 C112 129.8(16) . .
N16 C88 C87 112.4(13) . .
N16 C88 C69 121.1(14) . .
C87 C88 C69 125.7(13) . .
C94 C89 C90 116.9(13) . .
C94 C89 C79 118.6(14) . .
C90 C89 C79 124.5(14) . .
C89 C90 C91 123.1(14) . .
C89 C90 H90 118.5 . .
C91 C90 H90 118.5 . .
C92 C91 C90 119.6(14) . .
C92 C91 H91 120.2 . .
C90 C91 H91 120.2 . .
C91 C92 C93 118.9(13) . .
C91 C92 N11 123.3(13) . .
C93 C92 N11 117.8(12) . .
C94 C93 C92 120.1(13) . .
C94 C93 H93 120.0 . .
C92 C93 H93 120.0 . .
C89 C94 C93 121.3(14) . .
C89 C94 H94 119.4 . .
C93 C94 H94 119.4 . .
N11 C95 C96 117.1(12) . .
N11 C95 H95 121.5 . .
C96 C95 H95 121.5 . .
N12 C96 C97 123.7(4) . .
N12 C96 C95 113.0(9) . .
C97 C96 C95 123.1(9) . .
C98 C97 C96 118.1(4) . .
C98 C97 H97 121.0 . .
C96 C97 H97 121.0 . .
C97 C98 C99 119.3(4) . .
C97 C98 H98 120.3 . .
C99 C98 H98 120.3 . .
C98 C99 C100 119.0(4) . .
C98 C99 H99 120.5 . .
C100 C99 H99 120.5 . .
N12 C100 C99 122.2(4) . .
N12 C100 H100 118.9 . .
C99 C100 H100 118.9 . .
C71 C101 H10A 109.5 . .
C71 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C71 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C72 C102 C103 106.2(15) . .
C72 C102 C303 106.8(16) . .
C72 C102 H10Z 110.5 . .
C103 C102 H10Z 110.5 . .
C72 C102 H10Y 110.5 . .
C103 C102 H10Y 110.5 . .
H10Z C102 H10Y 108.7 . .
C72 C102 H10X 110.4 . .
C303 C102 H10X 110.4 . .
C72 C102 H10V 110.4 . .
C303 C102 H10V 110.4 . .
H10X C102 H10V 108.6 . .
C102 C103 H10D 109.5 . .
C102 C103 H10E 109.5 . .
H10D C103 H10E 109.5 . .
C102 C103 H10F 109.5 . .
H10D C103 H10F 109.5 . .
H10E C103 H10F 109.5 . .
C305 C104 C76 109.5(16) . .
C76 C104 C105 107.3(15) . .
C76 C104 H11Z 110.3 . .
C105 C104 H11Z 110.3 . .
C76 C104 H11Y 110.3 . .
C105 C104 H11Y 110.3 . .
H11Z C104 H11Y 108.5 . .
C305 C104 H11X 109.8 . .
C76 C104 H11X 109.8 . .
C305 C104 H11V 109.8 . .
C76 C104 H11V 109.8 . .
H11X C104 H11V 108.2 . .
C104 C105 H10G 109.5 . .
C104 C105 H10H 109.5 . .
H10G C105 H10H 109.5 . .
C104 C105 H10I 109.5 . .
H10G C105 H10I 109.5 . .
H10H C105 H10I 109.5 . .
C77 C106 H10J 109.5 . .
C77 C106 H10K 109.5 . .
H10J C106 H10K 109.5 . .
C77 C106 H10L 109.5 . .
H10J C106 H10L 109.5 . .
H10K C106 H10L 109.5 . .
C81 C107 H10M 109.5 . .
C81 C107 H10N 109.5 . .
H10M C107 H10N 109.5 . .
C81 C107 H10O 109.5 . .
H10M C107 H10O 109.5 . .
H10N C107 H10O 109.5 . .
C82 C108 C109 108.7(14) . .
C82 C108 H10P 110.0 . .
C109 C108 H10P 110.0 . .
C82 C108 H10Q 110.0 . .
C109 C108 H10Q 110.0 . .
H10P C108 H10Q 108.3 . .
C108 C109 H10R 109.5 . .
C108 C109 H10S 109.5 . .
H10R C109 H10S 109.5 . .
C108 C109 H10T 109.5 . .
H10R C109 H10T 109.5 . .
H10S C109 H10T 109.5 . .
C86 C110 C111 106.3(14) . .
C86 C110 H11A 110.5 . .
C111 C110 H11A 110.5 . .
C86 C110 H11B 110.5 . .
C111 C110 H11B 110.5 . .
H11A C110 H11B 108.7 . .
C110 C111 H11C 109.5 . .
C110 C111 H11D 109.5 . .
H11C C111 H11D 109.5 . .
C110 C111 H11E 109.5 . .
H11C C111 H11E 109.5 . .
H11D C111 H11E 109.5 . .
C87 C112 H11F 109.5 . .
C87 C112 H11G 109.5 . .
H11F C112 H11G 109.5 . .
C87 C112 H11H 109.5 . .
H11F C112 H11H 109.5 . .
H11G C112 H11H 109.5 . .
C102 C303 H30A 109.5 . .
C102 C303 H30B 109.5 . .
H30A C303 H30B 109.5 . .
C102 C303 H30C 109.5 . .
H30A C303 H30C 109.5 . .
H30B C303 H30C 109.5 . .
C104 C305 H30D 109.5 . .
C104 C305 H30E 109.5 . .
H30D C305 H30E 109.5 . .
C104 C305 H30F 109.5 . .
H30D C305 H30F 109.5 . .
H30E C305 H30F 109.5 . .
C201 C200 C231 119.1 . .
C201 C200 C205 119.2 . .
C231 C200 C205 108.2 . .
C200 C201 C202 120.9 . .
C200 C201 C216 120.4 . .
C202 C201 C216 107.1 . .
C203 C202 C239 120.1 . .
C203 C202 C201 118.3 . .
C239 C202 C201 109.4 . .
C202 C203 C250 118.1 . .
C202 C203 C204 120.4 . .
C250 C203 C204 108.4 . .
C205 C204 C203 120.3 . .
C205 C204 C241 121.1 . .
C203 C204 C241 106.4 . .
C204 C205 C200 120.9 . .
C204 C205 C248 119.5 . .
C200 C205 C248 108.2 . .
C211 C206 C207 122.7 . .
C211 C206 C252 118.9 . .
C207 C206 C252 107.3 . .
C208 C207 C206 118.7 . .
C208 C207 C243 119.2 . .
C206 C207 C243 110.2 . .
C207 C208 C209 119.6 . .
C207 C208 C251 120.2 . .
C209 C208 C251 108.0 . .
C210 C209 C208 121.4 . .
C210 C209 C232 119.8 . .
C208 C209 C232 107.9 . .
C209 C210 C213 120.3 . .
C209 C210 C211 118.0 . .
C213 C210 C211 109.4 . .
C206 C211 C210 119.6 . .
C206 C211 C230 121.8 . .
C210 C211 C230 106.5 . .
C250 C212 C228 118.8 . .
C250 C212 C258 120.3 . .
C228 C212 C258 108.8 . .
C238 C213 C210 120.5 . .
C238 C213 C222 119.0 . .
C210 C213 C222 108.1 . .
C248 C214 C242 120.8 . .
C248 C214 C237 119.6 . .
C242 C214 C237 107.1 . .
C216 C215 C247 120.4 . .
C216 C215 C239 108.8 . .
C247 C215 C239 118.5 . .
C224 C216 C215 121.1 . .
C224 C216 C201 119.6 . .
C215 C216 C201 108.3 . .
C225 C217 C251 120.6 . .
C225 C217 C244 109.8 . .
C251 C217 C244 118.2 . .
C256 C218 C245 119.5 . .
C256 C218 C234 119.5 . .
C245 C218 C234 108.4 . .
C226 C219 C247 120.8 . .
C226 C219 C244 119.7 . .
C247 C219 C244 108.7 . .
C257 C220 C248 120.6 . .
C257 C220 C231 119.2 . .
C248 C220 C231 109.1 . .
C258 C221 C249 121.0 . .
C258 C221 C240 120.2 . .
C249 C221 C240 107.3 . .
C246 C222 C230 121.2 . .
C246 C222 C213 120.5 . .
C230 C222 C213 106.4 . .
C236 C223 C246 119.5 . .
C236 C223 C242 119.5 . .
C246 C223 C242 108.3 . .
C216 C224 C226 119.4 . .
C216 C224 C245 120.5 . .
C226 C224 C245 107.8 . .
C217 C225 C235 122.4 . .
C217 C225 C247 108.9 . .
C235 C225 C247 118.5 . .
C219 C226 C234 120.1 . .
C219 C226 C224 119.6 . .
C234 C226 C224 108.4 . .
C254 C227 C251 119.5 . .
C254 C227 C232 119.6 . .
C251 C227 C232 108.8 . .
C239 C228 C212 120.3 . .
C239 C228 C235 119.7 . .
C212 C228 C235 108.4 . .
C237 C229 C233 120.3 . .
C237 C229 C257 120.6 . .
C233 C229 C257 107.9 . .
C233 C230 C222 118.2 . .
C233 C230 C211 119.5 . .
C222 C230 C211 109.6 . .
C245 C231 C200 121.5 . .
C245 C231 C220 119.4 . .
C200 C231 C220 107.9 . .
C249 C232 C227 120.4 . .
C249 C232 C209 118.9 . .
C227 C232 C209 107.6 . .
C230 C233 C229 120.6 . .
C230 C233 C253 119.1 . .
C229 C233 C253 108.4 . .
C255 C234 C226 119.4 . .
C255 C234 C218 120.9 . .
C226 C234 C218 107.9 . .
C225 C235 C228 121.4 . .
C225 C235 C254 118.3 . .
C228 C235 C254 107.2 . .
C223 C236 C238 120.2 . .
C223 C236 C240 118.9 . .
C238 C236 C240 108.2 . .
C229 C237 C246 119.5 . .
C229 C237 C214 119.4 . .
C246 C237 C214 107.9 . .
C213 C238 C236 120.1 . .
C213 C238 C249 118.8 . .
C236 C238 C249 109.1 . .
C228 C239 C202 121.0 . .
C228 C239 C215 120.9 . .
C202 C239 C215 106.4 . .
C259 C240 C236 121.2 . .
C259 C240 C221 119.4 . .
C236 C240 C221 107.6 . .
C242 C241 C259 120.9 . .
C242 C241 C204 117.9 . .
C259 C241 C204 108.6 . .
C241 C242 C214 120.3 . .
C241 C242 C223 120.1 . .
C214 C242 C223 108.4 . .
C244 C243 C255 119.7 . .
C244 C243 C207 121.2 . .
C255 C243 C207 107.2 . .
C243 C244 C219 120.5 . .
C243 C244 C217 120.9 . .
C219 C244 C217 105.7 . .
C231 C245 C218 120.6 . .
C231 C245 C224 118.8 . .
C218 C245 C224 107.5 . .
C222 C246 C223 120.7 . .
C222 C246 C237 120.1 . .
C223 C246 C237 108.2 . .
C215 C247 C219 118.7 . .
C215 C247 C225 120.9 . .
C219 C247 C225 106.9 . .
C214 C248 C220 122.0 . .
C214 C248 C205 120.4 . .
C220 C248 C205 106.5 . .
C232 C249 C238 121.6 . .
C232 C249 C221 119.5 . .
C238 C249 C221 107.7 . .
C212 C250 C259 120.4 . .
C212 C250 C203 121.7 . .
C259 C250 C203 107.3 . .
C217 C251 C227 119.4 . .
C217 C251 C208 120.2 . .
C227 C251 C208 107.7 . .
C253 C252 C255 120.9 . .
C253 C252 C206 118.8 . .
C255 C252 C206 107.8 . .
C252 C253 C233 121.9 . .
C252 C253 C256 119.1 . .
C233 C253 C256 107.3 . .
C227 C254 C235 119.8 . .
C227 C254 C258 119.3 . .
C235 C254 C258 108.9 . .
C234 C255 C243 120.7 . .
C234 C255 C252 119.7 . .
C243 C255 C252 107.5 . .
C218 C256 C257 118.9 . .
C218 C256 C253 120.0 . .
C257 C256 C253 109.5 . .
C220 C257 C256 122.4 . .
C220 C257 C229 118.0 . .
C256 C257 C229 107.0 . .
C221 C258 C212 120.3 . .
C221 C258 C254 120.1 . .
C212 C258 C254 106.8 . .
C240 C259 C241 119.5 . .
C240 C259 C250 119.3 . .
C241 C259 C250 109.3 . .
N1B C1B C2B 123.6 . .
N1B C1B C6B 116.3 . .
C2B C1B C6B 120.0 . .
C3B C2B C1B 119.9 . .
C3B C2B H2B 120.0 . .
C1B C2B H2B 120.0 . .
C2B C3B C4B 120.0 . .
C2B C3B H3B 120.0 . .
C4B C3B H3B 120.0 . .
C5B C4B C3B 120.1 . .
C5B C4B H4B 120.0 . .
C3B C4B H4B 120.0 . .
C4B C5B C6B 119.9 . .
C4B C5B H5B 120.0 . .
C6B C5B H5B 120.0 . .
C5B C6B C1B 120.0 . .
C5B C6B H6B 120.0 . .
C1B C6B H6B 120.0 . .
O1B N1B O2B 128.7 . .
O1B N1B C1B 109.4 . .
O2B N1B C1B 120.7 . .
N1A C1A C2A 123.4 . .
N1A C1A C6A 116.5 . .
C2A C1A C6A 120.0 . .
C1A C2A C3A 120.0 . .
C1A C2A H2A 120.0 . .
C3A C2A H2A 120.0 . .
C2A C3A C4A 120.0 . .
C2A C3A H3A 120.0 . .
C4A C3A H3A 120.0 . .
C5A C4A C3A 120.0 . .
C5A C4A H4A 120.0 . .
C3A C4A H4A 120.0 . .
C4A C5A C6A 120.0 . .
C4A C5A H5A 120.0 . .
C6A C5A H5A 120.0 . .
C5A C6A C1A 120.0 . .
C5A C6A H6A 120.0 . .
C1A C6A H6A 120.0 . .
O1A N1A O2A 125.8 . .
O1A N1A C1A 108.6 . .
O2A N1A C1A 118.5 . .
C2E C1E C6E 120.0 . .
C2E C1E N1E 119.9 . .
C6E C1E N1E 120.1 . .
C1E C2E C3E 120.0 . .
C1E C2E H2E 120.0 . .
C3E C2E H2E 120.0 . .
C4E C3E C2E 120.0 . .
C4E C3E H3E 120.0 . .
C2E C3E H3E 120.0 . .
C5E C4E C3E 120.0 . .
C5E C4E H4E 120.0 . .
C3E C4E H4E 120.0 . .
C4E C5E C6E 120.0 . .
C4E C5E H5E 120.0 . .
C6E C5E H5E 120.0 . .
C1E C6E C5E 120.0 . .
C1E C6E H6E 120.0 . .
C5E C6E H6E 120.0 . .
O1E N1E O2E 122.8 . .
O1E N1E C1E 118.2 . .
O2E N1E C1E 119.0 . .
C2C C1C C6C 122.6 . .
C2C C1C N1C 118.4 . .
C6C C1C N1C 118.9 . .
C1C C2C C3C 118.2 . .
C1C C2C H2C 120.9 . .
C3C C2C H2C 120.9 . .
C4C C3C C2C 120.5 . .
C4C C3C H3C 119.8 . .
C2C C3C H3C 119.8 . .
C3C C4C C5C 120.2 . .
C3C C4C H4C 119.9 . .
C5C C4C H4C 119.9 . .
C4C C5C C6C 120.7 . .
C4C C5C H5C 119.7 . .
C6C C5C H5C 119.7 . .
C1C C6C C5C 117.8 . .
C1C C6C H6C 121.1 . .
C5C C6C H6C 121.1 . .
O2C N1C O1C 123.8 . .
O2C N1C C1C 118.7 . .
O1C N1C C1C 117.4 . .
F3 B1 F4 108.4 . .
F3 B1 F2 106.1 . .
F4 B1 F2 112.2 . .
F3 B1 F1 110.4 . .
F4 B1 F1 110.5 . .
F2 B1 F1 109.1 . .
F2' B1' F3' 109.6 . .
F2' B1' F4' 109.4 . .
F3' B1' F4' 108.0 . .
F2' B1' F1' 109.7 . .
F3' B1' F1' 109.0 . .
F4' B1' F1' 111.1 . .
F3A B1A F4A 109.4 . .
F3A B1A F2A 109.4 . .
F4A B1A F2A 109.5 . .
F3A B1A F1A 109.5 . .
F4A B1A F1A 109.5 . .
F2A B1A F1A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N9 1.942(13) .
Fe1 N11 1.976(10) 3_665
Fe1 N10 1.979(11) .
Fe1 N1 1.986(12) .
Fe1 N2 2.006(11) .
Fe1 N12 2.009(8) 3_665
Fe2 N3 2.004(12) .
Fe2 N3 2.004(12) 2_655
Fe2 N3 2.004(12) 3_665
Fe2 N4 2.053(12) .
Fe2 N4 2.053(12) 2_655
Fe2 N4 2.053(12) 3_665
Ni1 N8 1.909(12) .
Ni1 N5 1.918(13) .
Ni1 N7 1.932(12) .
Ni1 N6 1.976(13) .
Ni2 N13 1.905(13) .
Ni2 N16 1.910(12) .
Ni2 N14 1.944(12) .
Ni2 N15 1.968(12) .
N1 C1 1.336(15) .
N1 C5 1.370(16) .
N2 C6 1.247(13) .
N2 C7 1.484(14) .
N3 C39 1.293(14) .
N3 C36 1.426(15) .
N4 C44 1.323(13) .
N4 C40 1.345(13) .
N5 C14 1.367(12) .
N5 C17 1.408(18) .
N6 C19 1.359(13) .
N6 C22 1.391(16) .
N7 C27 1.375(16) .
N7 C24 1.413(15) .
N8 C29 1.365(13) .
N8 C32 1.413(12) .
C1 C2 1.357(18) .
C1 H1 0.9500 .
C2 C3 1.338(19) .
C2 H2 0.9500 .
C3 C4 1.409(13) .
C3 H3 0.9500 .
C4 C5 1.400(13) .
C4 H4 0.9500 .
C5 C6 1.475(17) .
C6 H6 0.9500 .
C7 C8 1.385(15) .
C7 C12 1.420(16) .
C8 C9 1.392(12) .
C8 H8 0.9500 .
C9 C10 1.382(16) .
C9 H9 0.9500 .
C10 C11 1.387(16) .
C10 C13 1.511(17) .
C11 C12 1.381(16) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.390(18) .
C13 C32 1.430(17) .
C14 C15 1.435(19) .
C15 C16 1.386(19) .
C15 C45 1.539(13) .
C16 C17 1.440(14) .
C16 C46 1.537(14) .
C17 C18 1.411(19) .
C18 C19 1.379(19) .
C18 H18 0.9500 .
C19 C20 1.43(2) .
C20 C21 1.36(2) .
C20 C48 1.544(15) .
C21 C22 1.492(19) .
C21 C50 1.527(14) .
C22 C23 1.357(18) .
C23 C24 1.376(17) .
C23 C33 1.505(13) .
C24 C25 1.426(17) .
C25 C26 1.347(13) .
C25 C51 1.540(13) .
C26 C27 1.451(13) .
C26 C52 1.501(14) .
C27 C28 1.368(13) .
C28 C29 1.405(17) .
C28 H28 0.9500 .
C29 C30 1.441(18) .
C30 C31 1.338(18) .
C30 C54 1.503(14) .
C31 C32 1.416(18) .
C31 C56 1.539(13) .
C33 C34 1.395(17) .
C33 C38 1.399(13) .
C34 C35 1.389(13) .
C34 H34 0.9500 .
C35 C36 1.365(16) .
C35 H35 0.9500 .
C36 C37 1.427(17) .
C37 C38 1.393(16) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.455(16) .
C39 H39 0.9500 .
C40 C41 1.389(14) .
C41 C42 1.388(14) .
C41 H41 0.9500 .
C42 C43 1.353(14) .
C42 H42 0.9500 .
C43 C44 1.391(14) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.558(16) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49' 1.525(19) .
C48 C49 1.556(17) .
C48 H48Z 0.9900 .
C48 H48Y 0.9900 .
C48 H48X 0.9900 .
C48 H48V 0.9900 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.562(15) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.560(15) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C49' H49D 0.9800 .
C49' H49E 0.9800 .
C49' H49F 0.9800 .
N9 C57 1.356(16) .
N9 C61 1.357(16) .
N10 C62 1.257(14) .
N10 C63 1.476(14) .
N11 C95 1.300(14) .
N11 C92 1.433(14) .
N11 Fe1 1.976(10) 2_655
N12 C100 1.344(4) .
N12 C96 1.347(4) .
N12 Fe1 2.010(8) 2_655
N13 C70 1.379(12) .
N13 C73 1.396(17) .
N14 C75 1.368(13) .
N14 C78 1.401(16) .
N15 C83 1.376(16) .
N15 C80 1.409(16) .
N16 C85 1.392(16) .
N16 C88 1.408(12) .
C57 C58 1.357(19) .
C57 H57 0.9500 .
C58 C59 1.328(19) .
C58 H58 0.9500 .
C59 C60 1.421(14) .
C59 H59 0.9500 .
C60 C61 1.402(13) .
C60 H60 0.9500 .
C61 C62 1.477(17) .
C62 H62 0.9500 .
C63 C64 1.360(16) .
C63 C68 1.422(15) .
C64 C65 1.389(12) .
C64 H64 0.9500 .
C65 C66 1.370(16) .
C65 H65 0.9500 .
C66 C67 1.400(16) .
C66 C69 1.517(17) .
C67 C68 1.394(16) .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C70 1.381(17) .
C69 C88 1.423(17) .
C70 C71 1.432(19) .
C71 C72 1.376(19) .
C71 C101 1.529(14) .
C72 C73 1.446(14) .
C72 C102 1.535(14) .
C73 C74 1.411(19) .
C74 C75 1.369(19) .
C74 H74 0.9500 .
C75 C76 1.43(2) .
C76 C77 1.351(19) .
C76 C104 1.531(12) .
C77 C78 1.486(18) .
C77 C106 1.523(14) .
C78 C79 1.352(17) .
C79 C80 1.396(17) .
C79 C89 1.495(13) .
C80 C81 1.425(18) .
C81 C82 1.368(13) .
C81 C107 1.531(13) .
C82 C83 1.463(13) .
C82 C108 1.506(13) .
C83 C84 1.356(16) .
C84 C85 1.398(18) .
C84 H84 0.9500 .
C85 C86 1.431(19) .
C86 C87 1.339(19) .
C86 C110 1.508(14) .
C87 C88 1.421(18) .
C87 C112 1.536(13) .
C89 C94 1.386(16) .
C89 C90 1.395(16) .
C90 C91 1.404(12) .
C90 H90 0.9500 .
C91 C92 1.361(16) .
C91 H91 0.9500 .
C92 C93 1.432(16) .
C93 C94 1.401(16) .
C93 H93 0.9500 .
C94 H94 0.9500 .
C95 C96 1.467(14) .
C95 H95 0.9500 .
C96 C97 1.380(4) .
C97 C98 1.379(4) .
C97 H97 0.9500 .
C98 C99 1.379(4) .
C98 H98 0.9500 .
C99 C100 1.391(4) .
C99 H99 0.9500 .
C100 H100 0.9500 .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C102 C103 1.555(16) .
C102 C303 1.561(19) .
C102 H10Z 0.9900 .
C102 H10Y 0.9900 .
C102 H10X 0.9900 .
C102 H10V 0.9900 .
C103 H10D 0.9800 .
C103 H10E 0.9800 .
C103 H10F 0.9800 .
C104 C305 1.522(19) .
C104 C105 1.547(17) .
C104 H11Z 0.9900 .
C104 H11Y 0.9900 .
C104 H11X 0.9900 .
C104 H11V 0.9900 .
C105 H10G 0.9800 .
C105 H10H 0.9800 .
C105 H10I 0.9800 .
C106 H10J 0.9800 .
C106 H10K 0.9800 .
C106 H10L 0.9800 .
C107 H10M 0.9800 .
C107 H10N 0.9800 .
C107 H10O 0.9800 .
C108 C109 1.563(15) .
C108 H10P 0.9900 .
C108 H10Q 0.9900 .
C109 H10R 0.9800 .
C109 H10S 0.9800 .
C109 H10T 0.9800 .
C110 C111 1.572(16) .
C110 H11A 0.9900 .
C110 H11B 0.9900 .
C111 H11C 0.9800 .
C111 H11D 0.9800 .
C111 H11E 0.9800 .
C112 H11F 0.9800 .
C112 H11G 0.9800 .
C112 H11H 0.9800 .
C303 H30A 0.9800 .
C303 H30B 0.9800 .
C303 H30C 0.9800 .
C305 H30D 0.9800 .
C305 H30E 0.9800 .
C305 H30F 0.9800 .
C200 C201 1.4251 .
C200 C231 1.4338 .
C200 C205 1.4475 .
C201 C202 1.4525 .
C201 C216 1.4527 .
C202 C203 1.4126 .
C202 C239 1.4291 .
C203 C250 1.4632 .
C203 C204 1.4715 .
C204 C205 1.3689 .
C204 C241 1.4841 .
C205 C248 1.4789 .
C206 C211 1.3893 .
C206 C207 1.4102 .
C206 C252 1.4810 .
C207 C208 1.3974 .
C207 C243 1.4612 .
C208 C209 1.4621 .
C208 C251 1.4726 .
C209 C210 1.3866 .
C209 C232 1.4728 .
C210 C213 1.4479 .
C210 C211 1.4614 .
C211 C230 1.4683 .
C212 C250 1.3829 .
C212 C228 1.4536 .
C212 C258 1.4588 .
C213 C238 1.3971 .
C213 C222 1.4840 .
C214 C248 1.3489 .
C214 C242 1.4647 .
C214 C237 1.4840 .
C215 C216 1.4186 .
C215 C247 1.4233 .
C215 C239 1.4759 .
C216 C224 1.3923 .
C217 C225 1.3896 .
C217 C251 1.4113 .
C217 C244 1.4790 .
C218 C256 1.4097 .
C218 C245 1.4681 .
C218 C234 1.4698 .
C219 C226 1.3860 .
C219 C247 1.4547 .
C219 C244 1.4550 .
C220 C257 1.3935 .
C220 C248 1.4361 .
C220 C231 1.4588 .
C221 C258 1.3653 .
C221 C249 1.4750 .
C221 C240 1.4813 .
C222 C246 1.3643 .
C222 C230 1.4610 .
C223 C236 1.4086 .
C223 C246 1.4519 .
C223 C242 1.4668 .
C224 C226 1.4730 .
C224 C245 1.4752 .
C225 C235 1.4085 .
C225 C247 1.4637 .
C226 C234 1.4583 .
C227 C254 1.4196 .
C227 C251 1.4564 .
C227 C232 1.4595 .
C228 C239 1.3846 .
C228 C235 1.4603 .
C229 C237 1.3752 .
C229 C233 1.4538 .
C229 C257 1.4891 .
C230 C233 1.3973 .
C231 C245 1.4012 .
C232 C249 1.3861 .
C233 C253 1.4556 .
C234 C255 1.3773 .
C235 C254 1.4620 .
C236 C238 1.4491 .
C236 C240 1.4589 .
C237 C246 1.4673 .
C238 C249 1.4497 .
C240 C259 1.4055 .
C241 C242 1.4009 .
C241 C259 1.4237 .
C243 C244 1.3676 .
C243 C255 1.4578 .
C250 C259 1.4603 .
C252 C253 1.4032 .
C252 C255 1.4659 .
C253 C256 1.4680 .
C254 C258 1.4692 .
C256 C257 1.4353 .
C1B N1B 1.3422 .
C1B C2B 1.3964 .
C1B C6B 1.3984 .
C2B C3B 1.3963 .
C2B H2B 0.9500 .
C3B C4B 1.3977 .
C3B H3B 0.9500 .
C4B C5B 1.3961 .
C4B H4B 0.9500 .
C5B C6B 1.3966 .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
N1B O1B 1.1284 .
N1B O2B 1.2669 .
C1A N1A 1.3698 .
C1A C2A 1.3970 .
C1A C6A 1.3980 .
C2A C3A 1.3972 .
C2A H2A 0.9500 .
C3A C4A 1.3979 .
C3A H3A 0.9500 .
C4A C5A 1.3971 .
C4A H4A 0.9500 .
C5A C6A 1.3973 .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
N1A O1A 1.1332 .
N1A O2A 1.2691 .
C1E C2E 1.3969 .
C1E C6E 1.3975 .
C1E N1E 1.4639 .
C2E C3E 1.3977 .
C2E H2E 0.9500 .
C3E C4E 1.3974 .
C3E H3E 0.9500 .
C4E C5E 1.3968 .
C4E H4E 0.9500 .
C5E C6E 1.3978 .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
N1E O1E 1.2321 .
N1E O2E 1.2338 .
C1C C2C 1.3823 .
C1C C6C 1.3876 .
C1C N1C 1.4727 .
C2C C3C 1.3934 .
C2C H2C 0.9500 .
C3C C4C 1.3776 .
C3C H3C 0.9500 .
C4C C5C 1.3859 .
C4C H4C 0.9500 .
C5C C6C 1.3902 .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
N1C O2C 1.2238 .
N1C O1C 1.2257 .
B1 F3 1.3431 .
B1 F4 1.3431 .
B1 F2 1.3451 .
B1 F1 1.3511 .
B1' F2' 1.3445 .
B1' F3' 1.3450 .
B1' F4' 1.3459 .
B1' F1' 1.3469 .
B1A F3A 1.4076 .
B1A F4A 1.4096 .
B1A F2A 1.4101 .
B1A F1A 1.4103 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C5 N1 C1 C2 6(2) .
Fe1 N1 C1 C2 -172.3(12) .
N1 C1 C2 C3 -3(3) .
C1 C2 C3 C4 -1(3) .
C2 C3 C4 C5 1(3) .
C1 N1 C5 C4 -5(2) .
Fe1 N1 C5 C4 173.7(13) .
C1 N1 C5 C6 -178.7(13) .
Fe1 N1 C5 C6 -0.4(17) .
C3 C4 C5 N1 1(3) .
C3 C4 C5 C6 174.8(17) .
C7 N2 C6 C5 -173.3(12) .
Fe1 N2 C6 C5 -2.8(18) .
N1 C5 C6 N2 2(2) .
C4 C5 C6 N2 -171.8(16) .
C6 N2 C7 C8 -101.0(17) .
Fe1 N2 C7 C8 89.5(15) .
C6 N2 C7 C12 77.5(18) .
Fe1 N2 C7 C12 -92.0(15) .
C12 C7 C8 C9 3(2) .
N2 C7 C8 C9 -178.7(13) .
C7 C8 C9 C10 -2(2) .
C8 C9 C10 C11 1(3) .
C8 C9 C10 C13 -179.3(15) .
C9 C10 C11 C12 0(3) .
C13 C10 C11 C12 -180.0(17) .
C10 C11 C12 C7 1(3) .
C8 C7 C12 C11 -2(2) .
N2 C7 C12 C11 179.3(15) .
C9 C10 C13 C14 95(2) .
C11 C10 C13 C14 -85(2) .
C9 C10 C13 C32 -94.4(19) .
C11 C10 C13 C32 85(2) .
C17 N5 C14 C13 -176.7(18) .
Ni1 N5 C14 C13 4(3) .
C17 N5 C14 C15 1(2) .
Ni1 N5 C14 C15 -178.4(13) .
C32 C13 C14 N5 13(3) .
C10 C13 C14 N5 -176.7(15) .
C32 C13 C14 C15 -164.4(17) .
C10 C13 C14 C15 6(3) .
N5 C14 C15 C16 -1(2) .
C13 C14 C15 C16 176.3(19) .
N5 C14 C15 C45 175(2) .
C13 C14 C15 C45 -7(4) .
C14 C15 C16 C17 1(3) .
C45 C15 C16 C17 -175.9(18) .
C14 C15 C16 C46 -176(2) .
C45 C15 C16 C46 7(4) .
C14 N5 C17 C18 -171(2) .
Ni1 N5 C17 C18 9(3) .
C14 N5 C17 C16 0(2) .
Ni1 N5 C17 C16 179.1(14) .
C15 C16 C17 N5 0(3) .
C46 C16 C17 N5 177(2) .
C15 C16 C17 C18 170(2) .
C46 C16 C17 C18 -13(4) .
N5 C17 C18 C19 11(4) .
C16 C17 C18 C19 -158(3) .
C22 N6 C19 C18 172(2) .
Ni1 N6 C19 C18 -9(4) .
C22 N6 C19 C20 4(3) .
Ni1 N6 C19 C20 -177.3(16) .
C17 C18 C19 N6 -10(4) .
C17 C18 C19 C20 157(3) .
N6 C19 C20 C21 -7(3) .
C18 C19 C20 C21 -175(3) .
N6 C19 C20 C48 -172(2) .
C18 C19 C20 C48 19(4) .
C19 C20 C21 C22 7(3) .
C48 C20 C21 C22 172(2) .
C19 C20 C21 C50 179(100) .
C48 C20 C21 C50 -16(5) .
C19 N6 C22 C23 162(2) .
Ni1 N6 C22 C23 -17(3) .
C19 N6 C22 C21 0(2) .
Ni1 N6 C22 C21 -178.5(14) .
C20 C21 C22 C23 -166(2) .
C50 C21 C22 C23 22(4) .
C20 C21 C22 N6 -4(3) .
C50 C21 C22 N6 -177(3) .
N6 C22 C23 C24 -1(3) .
C21 C22 C23 C24 157(2) .
N6 C22 C23 C33 -176.8(16) .
C21 C22 C23 C33 -19(3) .
C22 C23 C24 N7 6(3) .
C33 C23 C24 N7 -178.1(13) .
C22 C23 C24 C25 -167.8(19) .
C33 C23 C24 C25 8(3) .
C27 N7 C24 C23 -172.9(16) .
Ni1 N7 C24 C23 8(2) .
C27 N7 C24 C25 2.2(18) .
Ni1 N7 C24 C25 -177.2(11) .
C23 C24 C25 C26 167.8(19) .
N7 C24 C25 C26 -7(2) .
C23 C24 C25 C51 -12(3) .
N7 C24 C25 C51 173.9(18) .
C24 C25 C26 C27 8(2) .
C51 C25 C26 C27 -172.5(17) .
C24 C25 C26 C52 178.4(18) .
C51 C25 C26 C52 -2(3) .
C24 N7 C27 C28 -171.1(18) .
Ni1 N7 C27 C28 8(3) .
C24 N7 C27 C26 3(2) .
Ni1 N7 C27 C26 -177.7(12) .
C25 C26 C27 C28 166.9(19) .
C52 C26 C27 C28 -4(3) .
C25 C26 C27 N7 -7(2) .
C52 C26 C27 N7 -177.6(17) .
N7 C27 C28 C29 14(3) .
C26 C27 C28 C29 -158.9(19) .
C32 N8 C29 C28 176.2(17) .
Ni1 N8 C29 C28 0(3) .
C32 N8 C29 C30 -2(2) .
Ni1 N8 C29 C30 -178.4(12) .
C27 C28 C29 N8 -19(3) .
C27 C28 C29 C30 159(2) .
N8 C29 C30 C31 6(2) .
C28 C29 C30 C31 -172(2) .
N8 C29 C30 C54 -179.8(17) .
C28 C29 C30 C54 2(3) .
C29 C30 C31 C32 -7(2) .
C54 C30 C31 C32 179.4(19) .
C29 C30 C31 C56 173.9(18) .
C54 C30 C31 C56 0(4) .
C29 N8 C32 C31 -3(2) .
Ni1 N8 C32 C31 173.9(12) .
C29 N8 C32 C13 169.1(16) .
Ni1 N8 C32 C13 -14(2) .
C30 C31 C32 N8 6(2) .
C56 C31 C32 N8 -174.9(18) .
C30 C31 C32 C13 -164.7(18) .
C56 C31 C32 C13 14(3) .
C14 C13 C32 N8 -8(3) .
C10 C13 C32 N8 -178.0(14) .
C14 C13 C32 C31 162.3(19) .
C10 C13 C32 C31 -8(3) .
C22 C23 C33 C34 -88(2) .
C24 C23 C33 C34 96(2) .
C22 C23 C33 C38 90(2) .
C24 C23 C33 C38 -86(2) .
C38 C33 C34 C35 5(3) .
C23 C33 C34 C35 -177.5(17) .
C33 C34 C35 C36 -4(3) .
C34 C35 C36 N3 178.4(15) .
C34 C35 C36 C37 2(3) .
C39 N3 C36 C35 -104(2) .
Fe2 N3 C36 C35 95.6(17) .
C39 N3 C36 C37 72(2) .
Fe2 N3 C36 C37 -88.3(16) .
C35 C36 C37 C38 -1(3) .
N3 C36 C37 C38 -177.0(15) .
C36 C37 C38 C33 1(3) .
C34 C33 C38 C37 -3(3) .
C23 C33 C38 C37 179.0(16) .
C36 N3 C39 C40 -170.0(13) .
Fe2 N3 C39 C40 -8.5(19) .
C44 N4 C40 C41 -3(2) .
Fe2 N4 C40 C41 175.8(13) .
C44 N4 C40 C39 175.5(13) .
Fe2 N4 C40 C39 -5.9(16) .
N3 C39 C40 N4 10(2) .
N3 C39 C40 C41 -171.9(15) .
N4 C40 C41 C42 1(2) .
C39 C40 C41 C42 -176.8(15) .
C40 C41 C42 C43 -3(2) .
C41 C42 C43 C44 6(2) .
C40 N4 C44 C43 6(2) .
Fe2 N4 C44 C43 -172.6(10) .
C42 C43 C44 N4 -8(2) .
C15 C16 C46 C47 73(3) .
C17 C16 C46 C47 -104(3) .
C21 C20 C48 C49' 91(4) .
C19 C20 C48 C49' -106(4) .
C21 C20 C48 C49 -122(5) .
C19 C20 C48 C49 40(5) .
C25 C26 C52 C53 -76(3) .
C27 C26 C52 C53 92(3) .
C31 C30 C54 C55 85(3) .
C29 C30 C54 C55 -88(3) .
C61 N9 C57 C58 3(3) .
Fe1 N9 C57 C58 -172.4(16) .
N9 C57 C58 C59 -5(3) .
C57 C58 C59 C60 3(4) .
C58 C59 C60 C61 -1(4) .
C57 N9 C61 C60 0(2) .
Fe1 N9 C61 C60 176.0(14) .
C57 N9 C61 C62 179.4(14) .
Fe1 N9 C61 C62 -4.2(17) .
C59 C60 C61 N9 -1(3) .
C59 C60 C61 C62 179.5(17) .
C63 N10 C62 C61 -175.5(12) .
Fe1 N10 C62 C61 -4.7(18) .
N9 C61 C62 N10 6(2) .
C60 C61 C62 N10 -174.3(17) .
C62 N10 C63 C64 87.0(19) .
Fe1 N10 C63 C64 -82.4(17) .
C62 N10 C63 C68 -98.6(17) .
Fe1 N10 C63 C68 91.9(15) .
C68 C63 C64 C65 2(3) .
N10 C63 C64 C65 175.9(17) .
C63 C64 C65 C66 2(3) .
C64 C65 C66 C67 -2(3) .
C64 C65 C66 C69 175.1(18) .
C65 C66 C67 C68 0(3) .
C69 C66 C67 C68 -177.3(16) .
C66 C67 C68 C63 3(3) .
C64 C63 C68 C67 -4(2) .
N10 C63 C68 C67 -178.1(14) .
C65 C66 C69 C70 -84(2) .
C67 C66 C69 C70 94(2) .
C65 C66 C69 C88 90(2) .
C67 C66 C69 C88 -92(2) .
C73 N13 C70 C69 -173.3(19) .
Ni2 N13 C70 C69 6(3) .
C73 N13 C70 C71 3(2) .
Ni2 N13 C70 C71 -177.3(14) .
C88 C69 C70 N13 8(3) .
C66 C69 C70 N13 -178.5(15) .
C88 C69 C70 C71 -168.3(19) .
C66 C69 C70 C71 5(3) .
N13 C70 C71 C72 -5(3) .
C69 C70 C71 C72 171.8(19) .
N13 C70 C71 C101 175(3) .
C69 C70 C71 C101 -8(4) .
C70 C71 C72 C73 4(3) .
C101 C71 C72 C73 -176(2) .
C70 C71 C72 C102 -170(2) .
C101 C71 C72 C102 10(4) .
C70 N13 C73 C74 -170(2) .
Ni2 N13 C73 C74 11(3) .
C70 N13 C73 C72 -1(2) .
Ni2 N13 C73 C72 180.0(15) .
C71 C72 C73 N13 -2(3) .
C102 C72 C73 N13 173(2) .
C71 C72 C73 C74 167(2) .
C102 C72 C73 C74 -18(4) .
N13 C73 C74 C75 5(4) .
C72 C73 C74 C75 -162(2) .
C78 N14 C75 C74 176(2) .
Ni2 N14 C75 C74 -1(3) .
C78 N14 C75 C76 2(2) .
Ni2 N14 C75 C76 -174.4(14) .
C73 C74 C75 N14 -10(4) .
C73 C74 C75 C76 162(2) .
N14 C75 C76 C77 2(3) .
C74 C75 C76 C77 -172(2) .
N14 C75 C76 C104 -175.9(19) .
C74 C75 C76 C104 11(4) .
C75 C76 C77 C78 -5(3) .
C104 C76 C77 C78 173(2) .
C75 C76 C77 C106 174(2) .
C104 C76 C77 C106 -8(4) .
C75 N14 C78 C79 171.4(19) .
Ni2 N14 C78 C79 -12(3) .
C75 N14 C78 C77 -5(2) .
Ni2 N14 C78 C77 171.4(13) .
C76 C77 C78 C79 -170(2) .
C106 C77 C78 C79 11(4) .
C76 C77 C78 N14 7(2) .
C106 C77 C78 N14 -173(2) .
N14 C78 C79 C80 -2(3) .
C77 C78 C79 C80 174.2(19) .
N14 C78 C79 C89 -176.9(15) .
C77 C78 C79 C89 -1(3) .
C78 C79 C80 N15 3(3) .
C89 C79 C80 N15 178.6(15) .
C78 C79 C80 C81 -166(2) .
C89 C79 C80 C81 9(3) .
C83 N15 C80 C79 -172.3(17) .
Ni2 N15 C80 C79 9(3) .
C83 N15 C80 C81 -1(2) .
Ni2 N15 C80 C81 -179.4(13) .
C79 C80 C81 C82 167(2) .
N15 C80 C81 C82 -3(2) .
C79 C80 C81 C107 -18(4) .
N15 C80 C81 C107 171.9(19) .
C80 C81 C82 C83 5(2) .
C107 C81 C82 C83 -170.1(19) .
C80 C81 C82 C108 175.2(19) .
C107 C81 C82 C108 0(3) .
C80 N15 C83 C84 -176(2) .
Ni2 N15 C83 C84 3(3) .
C80 N15 C83 C82 4(2) .
Ni2 N15 C83 C82 -177.0(13) .
C81 C82 C83 C84 174(2) .
C108 C82 C83 C84 4(4) .
C81 C82 C83 N15 -6(2) .
C108 C82 C83 N15 -176.2(18) .
N15 C83 C84 C85 17(4) .
C82 C83 C84 C85 -163(2) .
C88 N16 C85 C84 176(2) .
Ni2 N16 C85 C84 -1(3) .
C88 N16 C85 C86 -10(2) .
Ni2 N16 C85 C86 172.0(15) .
C83 C84 C85 N16 -18(4) .
C83 C84 C85 C86 170(3) .
N16 C85 C86 C87 16(3) .
C84 C85 C86 C87 -171(3) .
N16 C85 C86 C110 -171(2) .
C84 C85 C86 C110 2(4) .
C85 C86 C87 C88 -14(3) .
C110 C86 C87 C88 173(2) .
C85 C86 C87 C112 172(3) .
C110 C86 C87 C112 0(5) .
C85 N16 C88 C87 1(2) .
Ni2 N16 C88 C87 179.2(15) .
C85 N16 C88 C69 171.5(18) .
Ni2 N16 C88 C69 -11(3) .
C86 C87 C88 N16 8(3) .
C112 C87 C88 N16 -179(3) .
C86 C87 C88 C69 -161(2) .
C112 C87 C88 C69 12(4) .
C70 C69 C88 N16 -6(3) .
C66 C69 C88 N16 -179.2(15) .
C70 C69 C88 C87 163(2) .
C66 C69 C88 C87 -11(3) .
C78 C79 C89 C94 82(2) .
C80 C79 C89 C94 -94(2) .
C78 C79 C89 C90 -99(2) .
C80 C79 C89 C90 85(2) .
C94 C89 C90 C91 -5(3) .
C79 C89 C90 C91 176.4(16) .
C89 C90 C91 C92 4(3) .
C90 C91 C92 C93 -1(2) .
C90 C91 C92 N11 -179.2(15) .
C95 N11 C92 C91 -97.2(18) .
Fe1 N11 C92 C91 90.4(17) 2_655
C95 N11 C92 C93 84.8(18) .
Fe1 N11 C92 C93 -87.6(15) 2_655
C91 C92 C93 C94 0(2) .
N11 C92 C93 C94 178.2(15) .
C90 C89 C94 C93 3(3) .
C79 C89 C94 C93 -177.8(16) .
C92 C93 C94 C89 -1(3) .
C92 N11 C95 C96 -174.8(13) .
Fe1 N11 C95 C96 -1.4(19) 2_655
C100 N12 C96 C97 1(3) .
Fe1 N12 C96 C97 177.5(15) 2_655
C100 N12 C96 C95 177.4(15) .
Fe1 N12 C96 C95 -6.1(18) 2_655
N11 C95 C96 N12 5(2) .
N11 C95 C96 C97 -178.5(16) .
N12 C96 C97 C98 -4(3) .
C95 C96 C97 C98 -179.7(18) .
C96 C97 C98 C99 6(3) .
C97 C98 C99 C100 -5(3) .
C96 N12 C100 C99 0(3) .
Fe1 N12 C100 C99 -176.1(14) 2_655
C98 C99 C100 N12 2(3) .
C71 C72 C102 C103 86(4) .
C73 C72 C102 C103 -88(4) .
C71 C72 C102 C303 -88(4) .
C73 C72 C102 C303 99(4) .
C77 C76 C104 C305 88(4) .
C75 C76 C104 C305 -95(3) .
C77 C76 C104 C105 -104(4) .
C75 C76 C104 C105 73(4) .
C81 C82 C108 C109 -83(3) .
C83 C82 C108 C109 85(3) .
C87 C86 C110 C111 93(3) .
C85 C86 C110 C111 -78(3) .
C231 C200 C201 C202 -137.6 .
C205 C200 C201 C202 -1.5 .
C231 C200 C201 C216 0.8 .
C205 C200 C201 C216 137.0 .
C200 C201 C202 C203 -0.1 .
C216 C201 C202 C203 -143.4 .
C200 C201 C202 C239 142.5 .
C216 C201 C202 C239 -0.8 .
C239 C202 C203 C250 -0.7 .
C201 C202 C203 C250 137.8 .
C239 C202 C203 C204 -137.4 .
C201 C202 C203 C204 1.1 .
C202 C203 C204 C205 -0.5 .
C250 C203 C204 C205 -140.8 .
C202 C203 C204 C241 142.2 .
C250 C203 C204 C241 1.9 .
C203 C204 C205 C200 -1.2 .
C241 C204 C205 C200 -138.4 .
C203 C204 C205 C248 137.9 .
C241 C204 C205 C248 0.7 .
C201 C200 C205 C204 2.2 .
C231 C200 C205 C204 142.5 .
C201 C200 C205 C248 -141.0 .
C231 C200 C205 C248 -0.6 .
C211 C206 C207 C208 0.5 .
C252 C206 C207 C208 143.8 .
C211 C206 C207 C243 -142.1 .
C252 C206 C207 C243 1.2 .
C206 C207 C208 C209 -0.9 .
C243 C207 C208 C209 138.4 .
C206 C207 C208 C251 -138.7 .
C243 C207 C208 C251 0.5 .
C207 C208 C209 C210 0.7 .
C251 C208 C209 C210 143.1 .
C207 C208 C209 C232 -143.3 .
C251 C208 C209 C232 -0.9 .
C208 C209 C210 C213 -138.3 .
C232 C209 C210 C213 1.6 .
C208 C209 C210 C211 0.0 .
C232 C209 C210 C211 139.9 .
C207 C206 C211 C210 0.2 .
C252 C206 C211 C210 -139.2 .
C207 C206 C211 C230 137.4 .
C252 C206 C211 C230 -1.9 .
C209 C210 C211 C206 -0.4 .
C213 C210 C211 C206 142.1 .
C209 C210 C211 C230 -143.4 .
C213 C210 C211 C230 -0.9 .
C209 C210 C213 C238 -0.2 .
C211 C210 C213 C238 -141.7 .
C209 C210 C213 C222 141.4 .
C211 C210 C213 C222 -0.1 .
C247 C215 C216 C224 -0.9 .
C239 C215 C216 C224 -142.7 .
C247 C215 C216 C201 143.0 .
C239 C215 C216 C201 1.2 .
C200 C201 C216 C224 0.7 .
C202 C201 C216 C224 144.2 .
C200 C201 C216 C215 -143.7 .
C202 C201 C216 C215 -0.3 .
C238 C213 C222 C246 0.1 .
C210 C213 C222 C246 -142.2 .
C238 C213 C222 C230 143.4 .
C210 C213 C222 C230 1.0 .
C215 C216 C224 C226 1.2 .
C201 C216 C224 C226 -138.7 .
C215 C216 C224 C245 138.8 .
C201 C216 C224 C245 -1.1 .
C251 C217 C225 C235 0.4 .
C244 C217 C225 C235 143.2 .
C251 C217 C225 C247 -144.0 .
C244 C217 C225 C247 -1.3 .
C247 C219 C226 C234 -139.1 .
C244 C219 C226 C234 1.2 .
C247 C219 C226 C224 -0.8 .
C244 C219 C226 C224 139.6 .
C216 C224 C226 C219 -0.4 .
C245 C224 C226 C219 -142.8 .
C216 C224 C226 C234 142.3 .
C245 C224 C226 C234 -0.1 .
C250 C212 C228 C239 0.2 .
C258 C212 C228 C239 142.9 .
C250 C212 C228 C235 -142.9 .
C258 C212 C228 C235 -0.2 .
C246 C222 C230 C233 -0.4 .
C213 C222 C230 C233 -143.3 .
C246 C222 C230 C211 141.3 .
C213 C222 C230 C211 -1.6 .
C206 C211 C230 C233 0.6 .
C210 C211 C230 C233 142.7 .
C206 C211 C230 C222 -140.5 .
C210 C211 C230 C222 1.6 .
C201 C200 C231 C245 -2.1 .
C205 C200 C231 C245 -142.6 .
C201 C200 C231 C220 141.3 .
C205 C200 C231 C220 0.9 .
C257 C220 C231 C245 -0.5 .
C248 C220 C231 C245 143.5 .
C257 C220 C231 C200 -144.9 .
C248 C220 C231 C200 -0.8 .
C254 C227 C232 C249 0.9 .
C251 C227 C232 C249 -141.4 .
C254 C227 C232 C209 141.6 .
C251 C227 C232 C209 -0.7 .
C210 C209 C232 C249 -2.3 .
C208 C209 C232 C249 142.4 .
C210 C209 C232 C227 -143.7 .
C208 C209 C232 C227 1.0 .
C222 C230 C233 C229 0.2 .
C211 C230 C233 C229 -137.6 .
C222 C230 C233 C253 138.7 .
C211 C230 C233 C253 0.9 .
C237 C229 C233 C230 -1.1 .
C257 C229 C233 C230 142.8 .
C237 C229 C233 C253 -143.5 .
C257 C229 C233 C253 0.4 .
C219 C226 C234 C255 -0.6 .
C224 C226 C234 C255 -143.1 .
C219 C226 C234 C218 142.5 .
C224 C226 C234 C218 0.0 .
C256 C218 C234 C255 0.9 .
C245 C218 C234 C255 142.5 .
C256 C218 C234 C226 -141.5 .
C245 C218 C234 C226 0.1 .
C217 C225 C235 C228 -137.0 .
C247 C225 C235 C228 4.3 .
C217 C225 C235 C254 -0.9 .
C247 C225 C235 C254 140.3 .
C239 C228 C235 C225 -3.0 .
C212 C228 C235 C225 140.4 .
C239 C228 C235 C254 -143.2 .
C212 C228 C235 C254 0.2 .
C246 C223 C236 C238 0.0 .
C242 C223 C236 C238 -137.2 .
C246 C223 C236 C240 137.3 .
C242 C223 C236 C240 0.0 .
C233 C229 C237 C246 2.0 .
C257 C229 C237 C246 -137.3 .
C233 C229 C237 C214 138.2 .
C257 C229 C237 C214 -1.1 .
C248 C214 C237 C229 0.7 .
C242 C214 C237 C229 -141.6 .
C248 C214 C237 C246 141.5 .
C242 C214 C237 C246 -0.8 .
C210 C213 C238 C236 138.3 .
C222 C213 C238 C236 0.7 .
C210 C213 C238 C249 -0.4 .
C222 C213 C238 C249 -138.0 .
C223 C236 C238 C213 -0.8 .
C240 C236 C238 C213 -142.0 .
C223 C236 C238 C249 141.5 .
C240 C236 C238 C249 0.2 .
C212 C228 C239 C202 0.2 .
C235 C228 C239 C202 139.2 .
C212 C228 C239 C215 -137.7 .
C235 C228 C239 C215 1.3 .
C203 C202 C239 C228 0.1 .
C201 C202 C239 C228 -141.7 .
C203 C202 C239 C215 143.3 .
C201 C202 C239 C215 1.5 .
C216 C215 C239 C228 141.6 .
C247 C215 C239 C228 -1.0 .
C216 C215 C239 C202 -1.6 .
C247 C215 C239 C202 -144.3 .
C223 C236 C240 C259 0.1 .
C238 C236 C240 C259 142.0 .
C223 C236 C240 C221 -142.5 .
C238 C236 C240 C221 -0.6 .
C258 C221 C240 C259 1.1 .
C249 C221 C240 C259 -142.7 .
C258 C221 C240 C236 144.5 .
C249 C221 C240 C236 0.7 .
C205 C204 C241 C242 -1.0 .
C203 C204 C241 C242 -143.3 .
C205 C204 C241 C259 141.3 .
C203 C204 C241 C259 -1.1 .
C259 C241 C242 C214 -137.7 .
C204 C241 C242 C214 -0.2 .
C259 C241 C242 C223 1.9 .
C204 C241 C242 C223 139.4 .
C248 C214 C242 C241 1.8 .
C237 C214 C242 C241 143.5 .
C248 C214 C242 C223 -142.0 .
C237 C214 C242 C223 -0.3 .
C236 C223 C242 C241 -1.0 .
C246 C223 C242 C241 -142.6 .
C236 C223 C242 C214 142.9 .
C246 C223 C242 C214 1.3 .
C208 C207 C243 C244 -0.8 .
C206 C207 C243 C244 141.6 .
C208 C207 C243 C255 -143.3 .
C206 C207 C243 C255 -0.9 .
C255 C243 C244 C219 1.4 .
C207 C243 C244 C219 -136.6 .
C255 C243 C244 C217 137.5 .
C207 C243 C244 C217 -0.6 .
C226 C219 C244 C243 -1.6 .
C247 C219 C244 C243 143.0 .
C226 C219 C244 C217 -143.4 .
C247 C219 C244 C217 1.2 .
C225 C217 C244 C243 -141.5 .
C251 C217 C244 C243 2.2 .
C225 C217 C244 C219 0.0 .
C251 C217 C244 C219 143.8 .
C200 C231 C245 C218 138.3 .
C220 C231 C245 C218 -1.1 .
C200 C231 C245 C224 1.8 .
C220 C231 C245 C224 -137.6 .
C256 C218 C245 C231 0.7 .
C234 C218 C245 C231 -140.9 .
C256 C218 C245 C224 141.5 .
C234 C218 C245 C224 -0.1 .
C216 C224 C245 C231 -0.2 .
C226 C224 C245 C231 141.7 .
C216 C224 C245 C218 -141.8 .
C226 C224 C245 C218 0.1 .
C230 C222 C246 C223 -138.7 .
C213 C222 C246 C223 -0.9 .
C230 C222 C246 C237 1.3 .
C213 C222 C246 C237 139.1 .
C236 C223 C246 C222 0.8 .
C242 C223 C246 C222 142.3 .
C236 C223 C246 C237 -143.3 .
C242 C223 C246 C237 -1.8 .
C229 C237 C246 C222 -2.1 .
C214 C237 C246 C222 -142.8 .
C229 C237 C246 C223 142.3 .
C214 C237 C246 C223 1.6 .
C216 C215 C247 C219 -0.3 .
C239 C215 C247 C219 137.9 .
C216 C215 C247 C225 -135.8 .
C239 C215 C247 C225 2.4 .
C226 C219 C247 C215 1.1 .
C244 C219 C247 C215 -143.1 .
C226 C219 C247 C225 142.2 .
C244 C219 C247 C225 -2.0 .
C217 C225 C247 C215 142.1 .
C235 C225 C247 C215 -4.0 .
C217 C225 C247 C219 2.0 .
C235 C225 C247 C219 -144.1 .
C242 C214 C248 C220 136.9 .
C237 C214 C248 C220 -0.2 .
C242 C214 C248 C205 -2.1 .
C237 C214 C248 C205 -139.2 .
C257 C220 C248 C214 0.1 .
C231 C220 C248 C214 -143.4 .
C257 C220 C248 C205 143.9 .
C231 C220 C248 C205 0.4 .
C204 C205 C248 C214 0.9 .
C200 C205 C248 C214 144.6 .
C204 C205 C248 C220 -143.6 .
C200 C205 C248 C220 0.1 .
C227 C232 C249 C238 138.1 .
C209 C232 C249 C238 1.7 .
C227 C232 C249 C221 -1.2 .
C209 C232 C249 C221 -137.6 .
C213 C238 C249 C232 -0.3 .
C236 C238 C249 C232 -143.2 .
C213 C238 C249 C221 143.0 .
C236 C238 C249 C221 0.2 .
C258 C221 C249 C232 0.3 .
C240 C221 C249 C232 143.7 .
C258 C221 C249 C238 -144.0 .
C240 C221 C249 C238 -0.5 .
C228 C212 C250 C259 139.1 .
C258 C212 C250 C259 0.7 .
C228 C212 C250 C203 -0.9 .
C258 C212 C250 C203 -139.3 .
C202 C203 C250 C212 1.1 .
C204 C203 C250 C212 142.5 .
C202 C203 C250 C259 -143.3 .
C204 C203 C250 C259 -2.0 .
C225 C217 C251 C227 0.3 .
C244 C217 C251 C227 -139.5 .
C225 C217 C251 C208 137.3 .
C244 C217 C251 C208 -2.5 .
C254 C227 C251 C217 -0.4 .
C232 C227 C251 C217 142.0 .
C254 C227 C251 C208 -142.2 .
C232 C227 C251 C208 0.2 .
C207 C208 C251 C217 1.2 .
C209 C208 C251 C217 -141.0 .
C207 C208 C251 C227 142.6 .
C209 C208 C251 C227 0.5 .
C211 C206 C252 C253 1.7 .
C207 C206 C252 C253 -143.3 .
C211 C206 C252 C255 143.9 .
C207 C206 C252 C255 -1.0 .
C255 C252 C253 C233 -137.4 .
C206 C252 C253 C233 -0.2 .
C255 C252 C253 C256 1.0 .
C206 C252 C253 C256 138.3 .
C230 C233 C253 C252 -1.1 .
C229 C233 C253 C252 141.9 .
C230 C233 C253 C256 -143.8 .
C229 C233 C253 C256 -0.7 .
C251 C227 C254 C235 -0.1 .
C232 C227 C254 C235 -138.4 .
C251 C227 C254 C258 138.5 .
C232 C227 C254 C258 0.2 .
C225 C235 C254 C227 0.7 .
C228 C235 C254 C227 142.4 .
C225 C235 C254 C258 -141.7 .
C228 C235 C254 C258 -0.1 .
C226 C234 C255 C243 0.4 .
C218 C234 C255 C243 -137.8 .
C226 C234 C255 C252 138.0 .
C218 C234 C255 C252 -0.2 .
C244 C243 C255 C234 -0.8 .
C207 C243 C255 C234 142.4 .
C244 C243 C255 C252 -143.0 .
C207 C243 C255 C252 0.2 .
C253 C252 C255 C234 -0.8 .
C206 C252 C255 C234 -142.1 .
C253 C252 C255 C243 141.8 .
C206 C252 C255 C243 0.5 .
C245 C218 C256 C257 1.3 .
C234 C218 C256 C257 138.7 .
C245 C218 C256 C253 -138.0 .
C234 C218 C256 C253 -0.6 .
C252 C253 C256 C218 -0.3 .
C233 C253 C256 C218 143.5 .
C252 C253 C256 C257 -143.1 .
C233 C253 C256 C257 0.8 .
C248 C220 C257 C256 -137.3 .
C231 C220 C257 C256 2.6 .
C248 C220 C257 C229 -0.5 .
C231 C220 C257 C229 139.4 .
C218 C256 C257 C220 -3.0 .
C253 C256 C257 C220 140.2 .
C218 C256 C257 C229 -143.8 .
C253 C256 C257 C229 -0.6 .
C237 C229 C257 C220 1.0 .
C233 C229 C257 C220 -142.7 .
C237 C229 C257 C256 143.8 .
C233 C229 C257 C256 0.1 .
C249 C221 C258 C212 137.3 .
C240 C221 C258 C212 -1.5 .
C249 C221 C258 C254 0.8 .
C240 C221 C258 C254 -138.0 .
C250 C212 C258 C221 0.6 .
C228 C212 C258 C221 -141.5 .
C250 C212 C258 C254 142.2 .
C228 C212 C258 C254 0.1 .
C227 C254 C258 C221 -1.0 .
C235 C254 C258 C221 141.7 .
C227 C254 C258 C212 -142.7 .
C235 C254 C258 C212 0.0 .
C236 C240 C259 C241 0.7 .
C221 C240 C259 C241 139.1 .
C236 C240 C259 C250 -138.1 .
C221 C240 C259 C250 0.2 .
C242 C241 C259 C240 -1.8 .
C204 C241 C259 C240 -142.7 .
C242 C241 C259 C250 140.8 .
C204 C241 C259 C250 -0.1 .
C212 C250 C259 C240 -1.1 .
C203 C250 C259 C240 143.9 .
C212 C250 C259 C241 -143.7 .
C203 C250 C259 C241 1.3 .
N1B C1B C2B C3B -177.2 .
C6B C1B C2B C3B 0.0 .
C1B C2B C3B C4B 0.0 .
C2B C3B C4B C5B 0.0 .
C3B C4B C5B C6B 0.0 .
C4B C5B C6B C1B 0.0 .
N1B C1B C6B C5B 177.4 .
C2B C1B C6B C5B 0.0 .
C2B C1B N1B O1B 1.8 .
C6B C1B N1B O1B -175.5 .
C2B C1B N1B O2B -166.6 .
C6B C1B N1B O2B 16.1 .
N1A C1A C2A C3A -175.4 .
C6A C1A C2A C3A 0.0 .
C1A C2A C3A C4A 0.0 .
C2A C3A C4A C5A 0.0 .
C3A C4A C5A C6A 0.0 .
C4A C5A C6A C1A 0.0 .
N1A C1A C6A C5A 175.8 .
C2A C1A C6A C5A 0.0 .
C2A C1A N1A O1A -22.4 .
C6A C1A N1A O1A 162.0 .
C2A C1A N1A O2A -174.7 .
C6A C1A N1A O2A 9.7 .
C6E C1E C2E C3E 0.0 .
N1E C1E C2E C3E 179(81) .
C1E C2E C3E C4E 0.0 .
C2E C3E C4E C5E 0.0 .
C3E C4E C5E C6E 0.0 .
C2E C1E C6E C5E 0.0 .
N1E C1E C6E C5E -179.4 .
C4E C5E C6E C1E 0.0 .
C2E C1E N1E O1E 1.8 .
C6E C1E N1E O1E -178.8 .
C2E C1E N1E O2E -176.5 .
C6E C1E N1E O2E 2.9 .
C6C C1C C2C C3C 1.2 .
N1C C1C C2C C3C -177.3 .
C1C C2C C3C C4C -1.1 .
C2C C3C C4C C5C 0.0 .
C3C C4C C5C C6C 1.1 .
C2C C1C C6C C5C -0.2 .
N1C C1C C6C C5C 178.3 .
C4C C5C C6C C1C -1.0 .
C2C C1C N1C O2C -175.4 .
C6C C1C N1C O2C 6.1 .
C2C C1C N1C O1C 2.4 .
C6C C1C N1C O1C -176.1 .
