#------------------------------------------------------------------------------
#$Date: 2017-03-04 06:31:33 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/56/4125636.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_4125636
loop_
_publ_author_name
'Brenner, Wolfgang'
'Ronson, Tanya K.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Separation and Selective Formation of Fullerene Adducts within an
 M(II)8L6 Cage.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              75
_journal_page_last               78
_journal_paper_doi               10.1021/jacs.6b11523
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C432 H168 F96 Fe8 N120 Ni6, 16(C2 F6 N O4 S2)'
_chemical_formula_sum            'C464 H168 F192 Fe8 N136 Ni6 O64 S32'
_chemical_formula_weight         14144.31
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n'
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   39.8773(3)
_cell_length_b                   39.8773(3)
_cell_length_c                   27.4426(4)
_cell_measurement_reflns_used    36200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.7080
_cell_measurement_theta_min      1.5190
_cell_volume                     43639.2(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
Diamond GDA
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Rigaku Saturn 724+ detector on Crystal Logic diffractometer'
_diffrn_measurement_method       'ω  scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            300370
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        16.680
_diffrn_reflns_theta_max         16.680
_diffrn_reflns_theta_min         1.521
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.3440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_description       needle
_exptl_crystal_F_000             14064
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1563
_refine_ls_number_reflns         13220
_refine_ls_number_restraints     3985
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.1276
_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+120.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3709
_refine_ls_wR_factor_ref         0.3888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10354
_reflns_number_total             13220
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b11523_si_001.cif
_cod_data_source_block           wb3_sq
_cod_original_cell_volume        43639.2(9)
_cod_database_code               4125636
_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   0.979
_shelx_estimated_absorpt_t_max   0.996
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.65175(6) 0.44288(6) 0.86636(8) 0.1502(9) Uani 1 1 d . . . . .
Fe2 Fe 1.05976(6) 0.65510(6) 0.20129(8) 0.1517(9) Uani 1 1 d . . . . .
Ni1 Ni 0.86241(5) 0.53677(6) 0.53229(6) 0.1488(9) Uani 1 1 d . . . . .
Ni2 Ni 0.7500 0.7500 0.90246(15) 0.1416(13) Uani 1 4 d S T P . .
Ni3 Ni 0.7500 0.7500 0.16884(15) 0.1424(13) Uani 1 4 d S T P . .
N1 N 0.6820(3) 0.4288(3) 0.9195(4) 0.156(4) Uani 1 1 d D U . . .
N2 N 0.6936(3) 0.4507(3) 0.8339(4) 0.147(4) Uani 1 1 d D U . . .
N3 N 0.7010(3) 0.4639(3) 0.7907(4) 0.142(3) Uani 1 1 d D U . . .
N4 N 0.7350(3) 0.4669(3) 0.7925(4) 0.148(4) Uani 1 1 d D U . . .
C1 C 0.6738(4) 0.4158(4) 0.9634(5) 0.180(6) Uani 1 1 d D U . . .
H1 H 0.6508 0.4127 0.9709 0.216 Uiso 1 1 calc R U . . .
C2 C 0.6973(4) 0.4068(5) 0.9976(6) 0.192(6) Uani 1 1 d D U . . .
H2 H 0.6905 0.3981 1.0283 0.230 Uiso 1 1 calc R U . . .
C3 C 0.7304(4) 0.4106(5) 0.9871(6) 0.201(7) Uani 1 1 d D U . . .
H3 H 0.7470 0.4041 1.0101 0.241 Uiso 1 1 calc R U . . .
C4 C 0.7397(4) 0.4237(5) 0.9435(5) 0.193(6) Uani 1 1 d D U . . .
H4 H 0.7627 0.4266 0.9359 0.232 Uiso 1 1 calc R U . . .
C5 C 0.7149(3) 0.4329(4) 0.9100(5) 0.163(5) Uani 1 1 d D U . . .
C6 C 0.7218(3) 0.4474(4) 0.8614(4) 0.156(5) Uani 1 1 d D U . . .
C7 C 0.7484(3) 0.4581(4) 0.8355(5) 0.166(5) Uani 1 1 d D U . . .
H7 H 0.7712 0.4591 0.8453 0.199 Uiso 1 1 calc R U . . .
C8 C 0.7520(4) 0.4799(3) 0.7498(5) 0.160(4) Uani 1 1 d D U . . .
C9 C 0.7456(4) 0.5111(4) 0.7297(5) 0.174(5) Uani 1 1 d D U . . .
C10 C 0.7657(4) 0.5223(4) 0.6915(6) 0.181(6) Uani 1 1 d D U . . .
C11 C 0.7894(3) 0.5033(3) 0.6692(5) 0.149(4) Uani 1 1 d D U . . .
C12 C 0.7938(4) 0.4723(4) 0.6894(6) 0.176(5) Uani 1 1 d D U . . .
C13 C 0.7754(4) 0.4602(4) 0.7269(6) 0.188(6) Uani 1 1 d D U . . .
F1 F 0.7204(3) 0.5294(3) 0.7475(5) 0.253(6) Uani 1 1 d D U . . .
F2 F 0.7580(3) 0.5529(3) 0.6726(5) 0.263(6) Uani 1 1 d D U . . .
F3 F 0.8165(4) 0.4521(3) 0.6689(5) 0.287(7) Uani 1 1 d D U . . .
F4 F 0.7786(4) 0.4286(3) 0.7430(5) 0.303(8) Uani 1 1 d D U . . .
N5 N 0.6360(3) 0.3984(2) 0.2300(4) 0.176(4) Uani 1 1 d D U . . .
N6 N 0.6813(3) 0.4385(3) 0.2593(4) 0.150(4) Uani 1 1 d D U . . .
N7 N 0.7045(3) 0.4570(3) 0.2790(4) 0.153(4) Uani 1 1 d D U . . .
N8 N 0.7100(3) 0.4448(3) 0.3243(4) 0.176(4) Uani 1 1 d D U . . .
C14 C 0.6131(4) 0.3774(4) 0.2111(5) 0.198(6) Uani 1 1 d D U . . .
H14 H 0.6025 0.3835 0.1814 0.238 Uiso 1 1 calc R U . . .
C15 C 0.6040(5) 0.3474(4) 0.2325(6) 0.220(7) Uani 1 1 d D U . . .
H15 H 0.5899 0.3319 0.2160 0.264 Uiso 1 1 calc R U . . .
C16 C 0.6161(5) 0.3404(3) 0.2784(5) 0.211(7) Uani 1 1 d D U . . .
H16 H 0.6086 0.3211 0.2955 0.253 Uiso 1 1 calc R U . . .
C17 C 0.6391(4) 0.3619(4) 0.2994(4) 0.197(6) Uani 1 1 d D U . . .
H17 H 0.6474 0.3578 0.3313 0.237 Uiso 1 1 calc R U . . .
C18 C 0.6500(4) 0.3896(3) 0.2729(5) 0.186(6) Uani 1 1 d D U . . .
C19 C 0.6746(4) 0.4133(4) 0.2919(5) 0.168(5) Uani 1 1 d D U . . .
C20 C 0.6915(4) 0.4176(4) 0.3343(5) 0.181(6) Uani 1 1 d D U . . .
H20 H 0.6905 0.4048 0.3635 0.217 Uiso 1 1 calc R U . . .
C21 C 0.7338(4) 0.4604(3) 0.3564(5) 0.174(5) Uani 1 1 d D U . . .
C22 C 0.7582(5) 0.4410(4) 0.3800(7) 0.213(7) Uani 1 1 d D U . . .
C23 C 0.7807(5) 0.4570(4) 0.4111(8) 0.226(7) Uani 1 1 d D U . . .
C24 C 0.7806(4) 0.4908(4) 0.4192(6) 0.170(4) Uani 1 1 d D U . . .
C25 C 0.7571(4) 0.5082(4) 0.3929(6) 0.169(5) Uani 1 1 d D U . . .
C26 C 0.7340(4) 0.4947(4) 0.3627(6) 0.166(5) Uani 1 1 d D U . . .
F5 F 0.7575(4) 0.4077(3) 0.3731(6) 0.300(8) Uani 1 1 d D U . . .
F6 F 0.7998(4) 0.4359(3) 0.4382(6) 0.314(8) Uani 1 1 d D U . . .
F7 F 0.7567(3) 0.5415(3) 0.3986(5) 0.230(5) Uani 1 1 d D U . . .
F8 F 0.7113(3) 0.5136(3) 0.3401(4) 0.213(4) Uani 1 1 d D U . . .
N9 N 1.0562(3) 0.6216(3) 0.1462(4) 0.159(4) Uani 1 1 d D U . . .
N10 N 1.0313(3) 0.6224(3) 0.2314(4) 0.142(3) Uani 1 1 d D U . . .
N11 N 1.0158(3) 0.6218(3) 0.2741(4) 0.145(4) Uani 1 1 d D U . . .
N12 N 0.9953(3) 0.5947(3) 0.2721(4) 0.151(4) Uani 1 1 d D U . . .
C27 C 1.0726(4) 0.6219(4) 0.1033(5) 0.174(5) Uani 1 1 d D U . . .
H27 H 1.0879 0.6396 0.0968 0.209 Uiso 1 1 calc R U . . .
C28 C 1.0679(5) 0.5976(4) 0.0689(6) 0.197(6) Uani 1 1 d D U . . .
H28 H 1.0796 0.5988 0.0388 0.237 Uiso 1 1 calc R U . . .
C29 C 1.0467(5) 0.5718(5) 0.0775(6) 0.214(7) Uani 1 1 d D U . . .
H29 H 1.0422 0.5558 0.0527 0.257 Uiso 1 1 calc R U . . .
C30 C 1.0313(5) 0.5688(4) 0.1229(5) 0.212(7) Uani 1 1 d D U . . .
H30 H 1.0176 0.5501 0.1307 0.254 Uiso 1 1 calc R U . . .
C31 C 1.0369(4) 0.5946(4) 0.1563(5) 0.165(5) Uani 1 1 d D U . . .
C32 C 1.0202(4) 0.5958(3) 0.2039(4) 0.148(4) Uani 1 1 d D U . . .
C33 C 0.9970(4) 0.5781(4) 0.2297(5) 0.162(5) Uani 1 1 d D U . . .
H33 H 0.9850 0.5587 0.2200 0.195 Uiso 1 1 calc R U . . .
C34 C 0.9754(4) 0.5864(3) 0.3146(5) 0.162(4) Uani 1 1 d D U . . .
C35 C 0.9752(4) 0.5536(4) 0.3319(6) 0.175(5) Uani 1 1 d D U . . .
C36 C 0.9556(4) 0.5469(4) 0.3724(6) 0.174(5) Uani 1 1 d D U . . .
C37 C 0.9349(4) 0.5701(3) 0.3944(5) 0.151(4) Uani 1 1 d D U . . .
C38 C 0.9369(4) 0.6019(3) 0.3767(5) 0.163(5) Uani 1 1 d D U . . .
C39 C 0.9552(4) 0.6103(4) 0.3370(5) 0.163(5) Uani 1 1 d D U . . .
F9 F 0.9944(3) 0.5305(2) 0.3099(4) 0.208(4) Uani 1 1 d D U . . .
F10 F 0.9556(3) 0.5148(2) 0.3888(4) 0.220(5) Uani 1 1 d D U . . .
F11 F 0.9175(3) 0.6254(2) 0.3980(4) 0.206(4) Uani 1 1 d D U . . .
F12 F 0.9548(3) 0.6419(2) 0.3215(4) 0.199(4) Uani 1 1 d D U . . .
N13 N 1.1030(2) 0.6488(4) 0.8376(4) 0.180(5) Uani 1 1 d D U . . .
N14 N 1.0461(3) 0.6277(3) 0.8074(4) 0.149(4) Uani 1 1 d D U . . .
N15 N 1.0176(3) 0.6185(3) 0.7875(4) 0.144(3) Uani 1 1 d D U . . .
N16 N 1.0261(3) 0.6085(3) 0.7418(4) 0.154(4) Uani 1 1 d D U . . .
C40 C 1.1322(3) 0.6586(5) 0.8574(5) 0.204(6) Uani 1 1 d D U . . .
H40 H 1.1317 0.6688 0.8887 0.245 Uiso 1 1 calc R U . . .
C41 C 1.1629(2) 0.6549(6) 0.8348(6) 0.239(8) Uani 1 1 d D U . . .
H41 H 1.1829 0.6632 0.8493 0.287 Uiso 1 1 calc R U . . .
C42 C 1.1637(2) 0.6386(7) 0.7906(7) 0.270(9) Uani 1 1 d D U . . .
H42 H 1.1846 0.6324 0.7764 0.324 Uiso 1 1 calc R U . . .
C43 C 1.1339(3) 0.6314(6) 0.7671(5) 0.246(8) Uani 1 1 d D U . . .
H43 H 1.1337 0.6245 0.7339 0.295 Uiso 1 1 calc R U . . .
C44 C 1.1041(2) 0.6343(5) 0.7932(5) 0.184(6) Uani 1 1 d D U . . .
C45 C 1.0714(3) 0.6240(4) 0.7738(5) 0.163(5) Uani 1 1 d D U . . .
C46 C 1.0588(3) 0.6097(4) 0.7327(5) 0.165(5) Uani 1 1 d D U . . .
H46 H 1.0705 0.6024 0.7045 0.198 Uiso 1 1 calc R U . . .
C47 C 0.9992(3) 0.5969(3) 0.7108(5) 0.146(4) Uani 1 1 d D U . . .
C48 C 1.0021(3) 0.5667(3) 0.6861(5) 0.152(4) Uani 1 1 d D U . . .
C49 C 0.9769(4) 0.5583(4) 0.6534(6) 0.163(5) Uani 1 1 d D U . . .
C50 C 0.9477(3) 0.5766(3) 0.6472(5) 0.145(4) Uani 1 1 d D U . . .
C51 C 0.9455(4) 0.6054(4) 0.6742(6) 0.169(5) Uani 1 1 d D U . . .
C52 C 0.9702(3) 0.6159(4) 0.7047(6) 0.163(5) Uani 1 1 d D U . . .
F13 F 1.0303(3) 0.5486(3) 0.6908(4) 0.214(5) Uani 1 1 d D U . . .
F14 F 0.9808(3) 0.5287(3) 0.6296(4) 0.214(4) Uani 1 1 d D U . . .
F15 F 0.9172(2) 0.6234(3) 0.6686(4) 0.208(4) Uani 1 1 d D U . . .
F16 F 0.9672(3) 0.6452(3) 0.7282(4) 0.219(5) Uani 1 1 d D U . . .
N17 N 1.0834(3) 0.6905(2) 0.1650(4) 0.152(4) Uani 1 1 d D U . . .
N18 N 1.0216(3) 0.6792(3) 0.1794(4) 0.137(3) Uani 1 1 d D U . . .
N19 N 0.9891(3) 0.6760(3) 0.1844(4) 0.144(4) Uani 1 1 d D U . . .
N20 N 0.9753(3) 0.7035(3) 0.1640(4) 0.142(3) Uani 1 1 d D U . . .
C53 C 1.1167(2) 0.6940(3) 0.1584(6) 0.174(5) Uani 1 1 d D U . . .
H53 H 1.1310 0.6767 0.1703 0.208 Uiso 1 1 calc R U . . .
C54 C 1.1312(2) 0.7210(4) 0.1354(6) 0.185(6) Uani 1 1 d D U . . .
H54 H 1.1548 0.7222 0.1307 0.222 Uiso 1 1 calc R U . . .
C55 C 1.1105(3) 0.7463(3) 0.1192(6) 0.183(6) Uani 1 1 d D U . . .
H55 H 1.1198 0.7657 0.1043 0.220 Uiso 1 1 calc R U . . .
C56 C 1.0763(3) 0.7434(3) 0.1249(5) 0.166(5) Uani 1 1 d D U . . .
H56 H 1.0617 0.7609 0.1147 0.199 Uiso 1 1 calc R U . . .
C57 C 1.0634(2) 0.7143(3) 0.1456(5) 0.147(4) Uani 1 1 d D U . . .
C58 C 1.0279(3) 0.7087(3) 0.1550(5) 0.135(4) Uani 1 1 d D U . . .
C59 C 0.9984(3) 0.7249(3) 0.1458(5) 0.145(4) Uani 1 1 d D U . . .
H59 H 0.9949 0.7460 0.1305 0.174 Uiso 1 1 calc R U . . .
C60 C 0.9395(3) 0.7086(4) 0.1651(5) 0.157(4) Uani 1 1 d D U . . .
C61 C 0.9222(3) 0.7097(5) 0.2092(5) 0.171(5) Uani 1 1 d D U . . .
C62 C 0.8875(3) 0.7156(5) 0.2083(5) 0.173(5) Uani 1 1 d D U . . .
C63 C 0.8698(3) 0.7217(4) 0.1663(5) 0.153(4) Uani 1 1 d D U . . .
C64 C 0.8884(3) 0.7220(5) 0.1248(5) 0.173(5) Uani 1 1 d D U . . .
C65 C 0.9214(3) 0.7151(5) 0.1228(5) 0.175(5) Uani 1 1 d D U . . .
F17 F 0.9387(2) 0.7031(3) 0.2502(3) 0.217(5) Uani 1 1 d D U . . .
F18 F 0.8712(3) 0.7135(4) 0.2522(4) 0.245(5) Uani 1 1 d D U . . .
F19 F 0.8731(3) 0.7290(4) 0.0824(4) 0.252(6) Uani 1 1 d D U . . .
F20 F 0.9382(3) 0.7182(4) 0.0801(4) 0.246(6) Uani 1 1 d D U . . .
N21 N 0.6094(2) 0.4416(3) 0.9048(4) 0.165(4) Uani 1 1 d D U . . .
N22 N 0.6511(3) 0.4884(3) 0.8882(4) 0.137(3) Uani 1 1 d D U . . .
N23 N 0.6714(3) 0.5138(3) 0.8828(4) 0.139(3) Uani 1 1 d D U . . .
N24 N 0.6557(3) 0.5404(3) 0.9032(4) 0.146(3) Uani 1 1 d D U . . .
C67 C 0.5881(3) 0.4157(2) 0.9101(6) 0.188(6) Uani 1 1 d D U . . .
H67 H 0.5946 0.3945 0.8974 0.226 Uiso 1 1 calc R U . . .
C68 C 0.5574(3) 0.4181(3) 0.9330(7) 0.196(6) Uani 1 1 d D U . . .
H68 H 0.5439 0.3989 0.9382 0.236 Uiso 1 1 calc R U . . .
C69 C 0.5469(3) 0.4493(4) 0.9480(7) 0.208(7) Uani 1 1 d D U . . .
H69 H 0.5249 0.4524 0.9603 0.250 Uiso 1 1 calc R U . . .
C70 C 0.5687(3) 0.4762(3) 0.9450(6) 0.190(6) Uani 1 1 d D U . . .
H70 H 0.5631 0.4971 0.9593 0.228 Uiso 1 1 calc R U . . .
C71 C 0.5990(3) 0.4719(3) 0.9206(6) 0.165(5) Uani 1 1 d D U . . .
C72 C 0.6231(3) 0.4988(3) 0.9122(5) 0.147(4) Uani 1 1 d D U . . .
C73 C 0.6263(3) 0.5322(3) 0.9219(5) 0.155(4) Uani 1 1 d D U . . .
H73 H 0.6109 0.5464 0.9384 0.186 Uiso 1 1 calc R U . . .
C74 C 0.6724(4) 0.5722(3) 0.9028(5) 0.153(4) Uani 1 1 d D U . . .
C75 C 0.6829(4) 0.5868(3) 0.8596(5) 0.161(5) Uani 1 1 d D U . . .
C76 C 0.6964(4) 0.6191(4) 0.8616(5) 0.171(5) Uani 1 1 d D U . . .
C77 C 0.7006(4) 0.6368(3) 0.9035(5) 0.154(4) Uani 1 1 d D U . . .
C78 C 0.6914(5) 0.6208(4) 0.9456(5) 0.177(5) Uani 1 1 d D U . . .
C79 C 0.6769(4) 0.5905(4) 0.9460(5) 0.172(5) Uani 1 1 d D U . . .
F21 F 0.6781(3) 0.5706(2) 0.8174(3) 0.210(4) Uani 1 1 d D U . . .
F22 F 0.7050(3) 0.6326(3) 0.8180(4) 0.232(5) Uani 1 1 d D U . . .
F23 F 0.6950(4) 0.6375(3) 0.9873(4) 0.250(6) Uani 1 1 d D U . . .
F24 F 0.6684(4) 0.5761(3) 0.9881(4) 0.258(6) Uani 1 1 d D U . . .
C80 C 0.8109(3) 0.5147(4) 0.6284(5) 0.151(4) Uani 1 1 d D U . . .
C81 C 0.8427(3) 0.5275(4) 0.6375(5) 0.159(5) Uani 1 1 d D U . . .
C82 C 0.8550(5) 0.5335(5) 0.6864(6) 0.188(6) Uani 1 1 d . U . . .
H82 H 0.8439 0.5282 0.7161 0.225 Uiso 1 1 calc R U . . .
C83 C 0.8848(5) 0.5479(5) 0.6816(5) 0.183(6) Uani 1 1 d D U . . .
H83 H 0.8988 0.5553 0.7075 0.219 Uiso 1 1 calc R U . . .
C84 C 0.8924(3) 0.5504(4) 0.6300(5) 0.154(5) Uani 1 1 d D U . . .
C85 C 0.9214(3) 0.5646(4) 0.6125(4) 0.140(4) Uani 1 1 d D U . . .
C86 C 0.9279(4) 0.5680(4) 0.5627(4) 0.149(4) Uani 1 1 d D U . . .
C87 C 0.9579(4) 0.5828(4) 0.5427(5) 0.161(5) Uani 1 1 d D U . . .
H87 H 0.9759 0.5919 0.5611 0.194 Uiso 1 1 calc R U . . .
C88 C 0.9562(4) 0.5816(4) 0.4933(5) 0.158(5) Uani 1 1 d D U . . .
H88 H 0.9721 0.5892 0.4701 0.190 Uiso 1 1 calc R U . . .
C89 C 0.9235(4) 0.5655(4) 0.4846(5) 0.145(4) Uani 1 1 d D U . . .
C90 C 0.9127(4) 0.5594(4) 0.4370(5) 0.147(4) Uani 1 1 d D U . . .
C91 C 0.8819(4) 0.5442(4) 0.4255(5) 0.153(5) Uani 1 1 d D U . . .
C92 C 0.8708(4) 0.5367(4) 0.3762(5) 0.166(5) Uani 1 1 d D U . . .
H92 H 0.8819 0.5428 0.3468 0.200 Uiso 1 1 calc R U . . .
C93 C 0.8425(4) 0.5199(5) 0.3802(5) 0.180(6) Uani 1 1 d D U . . .
H93 H 0.8299 0.5105 0.3542 0.217 Uiso 1 1 calc R U . . .
C94 C 0.8340(4) 0.5185(5) 0.4319(5) 0.162(5) Uani 1 1 d D U . . .
C95 C 0.8056(4) 0.5048(5) 0.4525(6) 0.165(4) Uani 1 1 d . U . . .
C96 C 0.7979(4) 0.5044(5) 0.5021(6) 0.164(5) Uani 1 1 d . U . . .
C97 C 0.7670(5) 0.4901(5) 0.5218(6) 0.191(6) Uani 1 1 d . U . . .
H97 H 0.7487 0.4813 0.5039 0.229 Uiso 1 1 calc R U . . .
C98 C 0.7697(4) 0.4920(5) 0.5699(6) 0.190(6) Uani 1 1 d D U . . .
H98 H 0.7537 0.4842 0.5929 0.228 Uiso 1 1 calc R U . . .
C99 C 0.8005(4) 0.5076(4) 0.5810(5) 0.162(5) Uani 1 1 d D U . . .
C100 C 0.7165(4) 0.6717(4) 0.9023(6) 0.151(4) Uani 1 1 d D U . . .
C101 C 0.6941(4) 0.6980(4) 0.9024(6) 0.147(4) Uani 1 1 d D U . . .
C102 C 0.6583(4) 0.6944(4) 0.9019(6) 0.165(5) Uani 1 1 d D U . . .
H102 H 0.6462 0.6739 0.9021 0.198 Uiso 1 1 calc R U . . .
C103 C 0.6453(4) 0.7255(4) 0.9011(6) 0.168(5) Uani 1 1 d . U . . .
H103 H 0.6222 0.7315 0.8998 0.202 Uiso 1 1 calc R U . . .
C104 C 0.6741(4) 0.7484(4) 0.9025(6) 0.153(5) Uani 1 1 d . U . . .
C106 C 0.8337(4) 0.7305(4) 0.1673(6) 0.152(4) Uani 1 1 d D U . . .
C107 C 0.8109(4) 0.7042(4) 0.1671(6) 0.148(4) Uani 1 1 d . U . . .
C108 C 0.8191(4) 0.6690(4) 0.1704(7) 0.174(5) Uani 1 1 d . U . . .
H108 H 0.8410 0.6597 0.1735 0.208 Uiso 1 1 calc R U . . .
C109 C 0.7899(4) 0.6514(4) 0.1683(7) 0.171(5) Uani 1 1 d D U . . .
H109 H 0.7876 0.6277 0.1673 0.205 Uiso 1 1 calc R U . . .
C110 C 0.7635(4) 0.6750(4) 0.1678(6) 0.149(4) Uani 1 1 d D U . . .
N25 N 0.9055(3) 0.5580(3) 0.5271(4) 0.150(4) Uani 1 1 d D U . . .
N26 N 0.8656(3) 0.5394(3) 0.6033(4) 0.144(4) Uani 1 1 d D U . . .
N27 N 0.8187(3) 0.5160(4) 0.5387(4) 0.160(4) Uani 1 1 d D U . . .
N28 N 0.8596(3) 0.5330(3) 0.4593(4) 0.152(4) Uani 1 1 d D U . . .
N29 N 0.7046(3) 0.7307(3) 0.9030(4) 0.142(3) Uani 1 1 d . U . . .
N30 N 0.7769(3) 0.7080(3) 0.1683(4) 0.147(4) Uani 1 1 d . U . . .
S1 S 1.1749(3) 0.6280(4) -0.0032(5) 0.245(6) Uani 0.5 1 d D U P A 1
S2 S 1.1851(3) 0.6198(4) 0.0988(5) 0.262(6) Uani 0.5 1 d D U P A 1
N200 N 1.1966(8) 0.6159(9) 0.0420(8) 0.253(12) Uiso 0.5 1 d D U P A 1
O1 O 1.1891(8) 0.6109(8) -0.0451(10) 0.257(13) Uiso 0.5 1 d D U P A 1
O2 O 1.1407(6) 0.6290(7) 0.0070(11) 0.229(10) Uiso 0.5 1 d D U P A 1
O3 O 1.1549(7) 0.6382(8) 0.0987(13) 0.286(14) Uiso 0.5 1 d D U P A 1
O4 O 1.1900(7) 0.5873(6) 0.1219(10) 0.231(11) Uiso 0.5 1 d D U P A 1
F1A F 1.1761(8) 0.6928(7) 0.0321(11) 0.286(13) Uiso 0.5 1 d D U P A 1
F2A F 1.2176(9) 0.6786(10) -0.0107(16) 0.38(2) Uiso 0.5 1 d D U P A 1
F3A F 1.1718(8) 0.6922(8) -0.0407(11) 0.294(13) Uiso 0.5 1 d D U P A 1
F4A F 1.2145(10) 0.6475(10) 0.1807(12) 0.361(18) Uiso 0.5 1 d D U P A 1
F5A F 1.2130(10) 0.6790(9) 0.1163(15) 0.377(19) Uiso 0.5 1 d D U P A 1
F6A F 1.2464(8) 0.6388(8) 0.1239(13) 0.318(14) Uiso 0.5 1 d D U P A 1
C1A C 1.1850(10) 0.6731(7) -0.0067(14) 0.282(17) Uiso 0.5 1 d D U P A 1
C2A C 1.2148(9) 0.6475(9) 0.1322(14) 0.313(18) Uiso 0.5 1 d D U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0180 0.0106 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1265 0.1256 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3486 0.8531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3437 1.1214 '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
N22 Fe1 N2 90.1(5) . .
N22 Fe1 N14 92.3(5) . 4_565
N2 Fe1 N14 90.4(5) . 4_565
N22 Fe1 N1 92.7(5) . .
N2 Fe1 N1 81.8(5) . .
N14 Fe1 N1 170.8(5) 4_565 .
N22 Fe1 N21 81.2(5) . .
N2 Fe1 N21 171.1(5) . .
N14 Fe1 N21 91.6(5) 4_565 .
N1 Fe1 N21 96.9(5) . .
N22 Fe1 N13 173.4(5) . 4_565
N2 Fe1 N13 91.0(6) . 4_565
N14 Fe1 N13 81.2(5) 4_565 4_565
N1 Fe1 N13 93.9(5) . 4_565
N21 Fe1 N13 97.8(5) . 4_565
N18 Fe2 N6 91.0(5) . 3_655
N18 Fe2 N10 90.4(5) . .
N6 Fe2 N10 92.0(5) 3_655 .
N18 Fe2 N17 82.0(5) . .
N6 Fe2 N17 90.7(5) 3_655 .
N10 Fe2 N17 171.9(5) . .
N18 Fe2 N5 171.3(5) . 3_655
N6 Fe2 N5 81.3(5) 3_655 3_655
N10 Fe2 N5 93.8(5) . 3_655
N17 Fe2 N5 94.1(5) . 3_655
N18 Fe2 N9 92.4(5) . .
N6 Fe2 N9 171.5(5) 3_655 .
N10 Fe2 N9 80.2(5) . .
N17 Fe2 N9 97.5(5) . .
N5 Fe2 N9 95.8(5) 3_655 .
N25 Ni1 N27 178.7(6) . .
N25 Ni1 N26 89.6(5) . .
N27 Ni1 N26 89.5(5) . .
N25 Ni1 N28 90.5(5) . .
N27 Ni1 N28 90.5(5) . .
N26 Ni1 N28 178.6(6) . .
N29 Ni2 N29 89.996(8) 2_665 4_565
N29 Ni2 N29 89.997(8) 2_665 3_655
N29 Ni2 N29 179.1(7) 4_565 3_655
N29 Ni2 N29 179.1(7) 2_665 .
N29 Ni2 N29 89.996(11) 4_565 .
N29 Ni2 N29 89.997(11) 3_655 .
N30 Ni3 N30 89.999(8) . 4_565
N30 Ni3 N30 89.994(9) . 3_655
N30 Ni3 N30 179.1(7) 4_565 3_655
N30 Ni3 N30 179.1(7) . 2_665
N30 Ni3 N30 89.997(9) 4_565 2_665
N30 Ni3 N30 89.997(7) 3_655 2_665
C5 N1 C1 117.0(11) . .
C5 N1 Fe1 114.6(8) . .
C1 N1 Fe1 128.3(10) . .
N3 N2 C6 110.4(10) . .
N3 N2 Fe1 132.3(9) . .
C6 N2 Fe1 116.5(8) . .
N2 N3 N4 102.9(9) . .
C7 N4 N3 114.0(10) . .
C7 N4 C8 128.1(11) . .
N3 N4 C8 117.9(10) . .
N1 C1 C2 123.1(13) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 119.1(13) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C4 C3 C2 119.6(13) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 119.4(12) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N1 C5 C4 121.8(11) . .
N1 C5 C6 113.9(10) . .
C4 C5 C6 124.3(11) . .
C7 C6 N2 109.1(10) . .
C7 C6 C5 138.4(12) . .
N2 C6 C5 112.5(11) . .
N4 C7 C6 103.5(11) . .
N4 C7 H7 128.2 . .
C6 C7 H7 128.2 . .
C13 C8 C9 117.2(11) . .
C13 C8 N4 119.0(11) . .
C9 C8 N4 123.8(11) . .
F1 C9 C8 119.0(11) . .
F1 C9 C10 122.2(12) . .
C8 C9 C10 118.8(12) . .
F2 C10 C11 119.1(11) . .
F2 C10 C9 116.5(12) . .
C11 C10 C9 124.0(12) . .
C10 C11 C12 114.3(12) . .
C10 C11 C80 124.7(12) . .
C12 C11 C80 120.9(12) . .
F3 C12 C13 118.2(12) . .
F3 C12 C11 117.4(12) . .
C13 C12 C11 124.3(13) . .
F4 C13 C12 122.4(12) . .
F4 C13 C8 116.7(11) . .
C12 C13 C8 120.8(12) . .
C14 N5 C18 117.1(4) . .
C14 N5 Fe2 128.9(7) . 4_565
C18 N5 Fe2 113.9(7) . 4_565
N7 N6 C19 106.5(10) . .
N7 N6 Fe2 135.7(10) . 4_565
C19 N6 Fe2 117.7(8) . 4_565
N6 N7 N8 107.0(10) . .
C20 N8 N7 113.0(11) . .
C20 N8 C21 126.0(12) . .
N7 N8 C21 121.0(11) . .
N5 C14 C15 123.6(4) . .
N5 C14 H14 118.2 . .
C15 C14 H14 118.2 . .
C16 C15 C14 118.2(4) . .
C16 C15 H15 120.9 . .
C14 C15 H15 120.9 . .
C15 C16 C17 119.3(4) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C16 C17 C18 118.7(4) . .
C16 C17 H17 120.6 . .
C18 C17 H17 120.6 . .
N5 C18 C17 122.3(4) . .
N5 C18 C19 114.9(9) . .
C17 C18 C19 122.5(9) . .
C20 C19 N6 111.6(11) . .
C20 C19 C18 136.3(12) . .
N6 C19 C18 112.0(11) . .
N8 C20 C19 101.6(11) . .
N8 C20 H20 129.2 . .
C19 C20 H20 129.2 . .
C26 C21 C22 119.1(12) . .
C26 C21 N8 120.6(12) . .
C22 C21 N8 120.3(12) . .
F5 C22 C23 123.4(13) . .
F5 C22 C21 117.9(13) . .
C23 C22 C21 118.6(13) . .
F6 C23 C24 121.6(14) . .
F6 C23 C22 114.6(13) . .
C24 C23 C22 123.3(14) . .
C23 C24 C25 114.5(13) . .
C23 C24 C95 118.5(14) . .
C25 C24 C95 126.9(14) . .
F7 C25 C26 117.4(13) . .
F7 C25 C24 116.6(12) . .
C26 C25 C24 126.0(14) . .
F8 C26 C25 121.7(13) . .
F8 C26 C21 119.9(12) . .
C25 C26 C21 118.4(13) . .
C27 N9 C31 117.6(11) . .
C27 N9 Fe2 127.8(10) . .
C31 N9 Fe2 114.4(8) . .
N11 N10 C32 108.8(10) . .
N11 N10 Fe2 132.0(9) . .
C32 N10 Fe2 118.7(8) . .
N10 N11 N12 105.0(10) . .
C33 N12 N11 113.4(10) . .
C33 N12 C34 127.9(12) . .
N11 N12 C34 118.7(11) . .
N9 C27 C28 122.1(13) . .
N9 C27 H27 119.0 . .
C28 C27 H27 119.0 . .
C29 C28 C27 120.2(14) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C30 119.9(14) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C29 C30 C31 117.0(13) . .
C29 C30 H30 121.5 . .
C31 C30 H30 121.5 . .
N9 C31 C30 122.8(11) . .
N9 C31 C32 114.4(11) . .
C30 C31 C32 122.6(12) . .
C33 C32 N10 109.5(10) . .
C33 C32 C31 138.8(12) . .
N10 C32 C31 111.7(11) . .
N12 C33 C32 103.3(11) . .
N12 C33 H33 128.3 . .
C32 C33 H33 128.3 . .
C39 C34 C35 119.4(11) . .
C39 C34 N12 121.2(11) . .
C35 C34 N12 119.3(11) . .
F9 C35 C36 123.5(12) . .
F9 C35 C34 119.4(11) . .
C36 C35 C34 117.1(12) . .
F10 C36 C37 119.1(12) . .
F10 C36 C35 116.5(12) . .
C37 C36 C35 124.2(12) . .
C38 C37 C36 115.7(12) . .
C38 C37 C90 124.6(12) . .
C36 C37 C90 119.7(12) . .
F11 C38 C39 119.0(12) . .
F11 C38 C37 117.5(11) . .
C39 C38 C37 123.3(12) . .
F12 C39 C38 119.1(12) . .
F12 C39 C34 120.9(11) . .
C38 C39 C34 120.0(12) . .
C40 N13 C44 117.5(4) . .
C40 N13 Fe1 128.1(7) . 3_655
C44 N13 Fe1 114.4(7) . 3_655
N15 N14 C45 109.1(10) . .
N15 N14 Fe1 133.1(9) . 3_655
C45 N14 Fe1 116.6(9) . 3_655
N14 N15 N16 104.5(10) . .
C46 N16 N15 114.0(10) . .
C46 N16 C47 129.0(11) . .
N15 N16 C47 117.0(11) . .
N13 C40 C41 123.7(4) . .
N13 C40 H40 118.1 . .
C41 C40 H40 118.1 . .
C42 C41 C40 118.0(4) . .
C42 C41 H41 121.0 . .
C40 C41 H41 121.0 . .
C41 C42 C43 119.2(5) . .
C41 C42 H42 120.4 . .
C43 C42 H42 120.4 . .
C42 C43 C44 118.4(4) . .
C42 C43 H43 120.8 . .
C44 C43 H43 120.8 . .
N13 C44 C43 122.0(4) . .
N13 C44 C45 114.7(9) . .
C43 C44 C45 123.2(9) . .
C46 C45 N14 109.3(11) . .
C46 C45 C44 138.2(12) . .
N14 C45 C44 112.3(11) . .
N16 C46 C45 102.8(11) . .
N16 C46 H46 128.6 . .
C45 C46 H46 128.6 . .
C48 C47 C52 118.9(11) . .
C48 C47 N16 120.3(11) . .
C52 C47 N16 120.9(11) . .
F13 C48 C49 122.5(12) . .
F13 C48 C47 119.3(11) . .
C49 C48 C47 117.8(12) . .
F14 C49 C50 119.5(12) . .
F14 C49 C48 116.1(12) . .
C50 C49 C48 124.1(12) . .
C51 C50 C49 115.4(12) . .
C51 C50 C85 124.4(12) . .
C49 C50 C85 120.2(12) . .
F15 C51 C52 121.0(11) . .
F15 C51 C50 116.1(12) . .
C52 C51 C50 122.9(13) . .
F16 C52 C51 119.8(12) . .
F16 C52 C47 119.5(11) . .
C51 C52 C47 120.6(12) . .
C53 N17 C57 117.4(4) . .
C53 N17 Fe2 127.8(7) . .
C57 N17 Fe2 114.8(7) . .
N19 N18 C58 108.3(10) . .
N19 N18 Fe2 135.3(9) . .
C58 N18 Fe2 116.2(8) . .
N18 N19 N20 106.3(10) . .
N19 N20 C59 112.8(10) . .
N19 N20 C60 120.8(11) . .
C59 N20 C60 126.3(11) . .
N17 C53 C54 123.8(4) . .
N17 C53 H53 118.1 . .
C54 C53 H53 118.1 . .
C55 C54 C53 118.0(4) . .
C55 C54 H54 121.0 . .
C53 C54 H54 121.0 . .
C54 C55 C56 119.7(4) . .
C54 C55 H55 120.2 . .
C56 C55 H55 120.2 . .
C55 C56 C57 118.8(4) . .
C55 C56 H56 120.6 . .
C57 C56 H56 120.6 . .
N17 C57 C56 122.0(4) . .
N17 C57 C58 113.6(9) . .
C56 C57 C58 123.8(9) . .
C59 C58 N18 109.6(11) . .
C59 C58 C57 137.3(12) . .
N18 C58 C57 113.0(10) . .
N20 C59 C58 102.9(11) . .
N20 C59 H59 128.6 . .
C58 C59 H59 128.6 . .
C65 C60 C61 117.5(11) . .
C65 C60 N20 121.5(11) . .
C61 C60 N20 120.9(11) . .
F17 C61 C60 119.0(11) . .
F17 C61 C62 122.2(12) . .
C60 C61 C62 118.6(12) . .
F18 C62 C63 120.5(12) . .
F18 C62 C61 116.3(12) . .
C63 C62 C61 123.2(13) . .
C64 C63 C62 115.3(12) . .
C64 C63 C106 122.9(13) . .
C62 C63 C106 121.5(13) . .
F19 C64 C65 117.0(12) . .
F19 C64 C63 118.6(12) . .
C65 C64 C63 124.4(13) . .
C64 C65 F20 119.8(12) . .
C64 C65 C60 120.9(12) . .
F20 C65 C60 118.8(11) . .
C67 N21 C71 117.5(4) . .
C67 N21 Fe1 127.6(7) . .
C71 N21 Fe1 114.0(7) . .
N23 N22 C72 109.0(10) . .
N23 N22 Fe1 133.9(9) . .
C72 N22 Fe1 117.0(8) . .
N22 N23 N24 105.8(10) . .
C73 N24 N23 112.4(11) . .
C73 N24 C74 129.4(12) . .
N23 N24 C74 118.2(11) . .
N21 C67 C68 123.6(4) . .
N21 C67 H67 118.2 . .
C68 C67 H67 118.2 . .
C69 C68 C67 118.0(4) . .
C69 C68 H68 121.0 . .
C67 C68 H68 121.0 . .
C68 C69 C70 119.6(4) . .
C68 C69 H69 120.2 . .
C70 C69 H69 120.2 . .
C69 C70 C71 118.6(4) . .
C69 C70 H70 120.7 . .
C71 C70 H70 120.7 . .
N21 C71 C70 122.0(4) . .
N21 C71 C72 114.1(9) . .
C70 C71 C72 123.8(9) . .
N22 C72 C73 108.5(11) . .
N22 C72 C71 112.9(11) . .
C73 C72 C71 138.6(12) . .
N24 C73 C72 104.4(11) . .
N24 C73 H73 127.8 . .
C72 C73 H73 127.8 . .
C75 C74 C79 117.9(11) . .
C75 C74 N24 121.2(11) . .
C79 C74 N24 120.8(11) . .
F21 C75 C74 119.8(11) . .
F21 C75 C76 122.2(12) . .
C74 C75 C76 117.9(12) . .
C77 C76 F22 120.5(12) . .
C77 C76 C75 124.2(12) . .
F22 C76 C75 115.3(12) . .
C76 C77 C78 115.9(12) . .
C76 C77 C100 120.5(12) . .
C78 C77 C100 123.5(12) . .
F23 C78 C79 119.4(12) . .
F23 C78 C77 117.5(12) . .
C79 C78 C77 122.9(13) . .
F24 C79 C78 120.3(12) . .
F24 C79 C74 118.5(12) . .
C78 C79 C74 121.1(12) . .
C81 C80 C99 120.9(13) . .
C81 C80 C11 120.4(12) . .
C99 C80 C11 118.0(12) . .
C80 C81 N26 127.1(13) . .
C80 C81 C82 122.4(13) . .
N26 C81 C82 110.2(13) . .
C83 C82 C81 106.5(14) . .
C83 C82 H82 126.8 . .
C81 C82 H82 126.8 . .
C82 C83 C84 108.2(15) . .
C82 C83 H83 125.9 . .
C84 C83 H83 125.9 . .
N26 C84 C85 127.2(12) . .
N26 C84 C83 109.8(12) . .
C85 C84 C83 122.8(13) . .
C84 C85 C86 122.4(13) . .
C84 C85 C50 120.1(11) . .
C86 C85 C50 117.5(12) . .
N25 C86 C85 122.9(13) . .
N25 C86 C87 112.7(12) . .
C85 C86 C87 124.4(13) . .
C88 C87 C86 108.8(13) . .
C88 C87 H87 125.6 . .
C86 C87 H87 125.6 . .
C87 C88 C89 102.8(13) . .
C87 C88 H88 128.6 . .
C89 C88 H88 128.6 . .
C90 C89 N25 125.7(13) . .
C90 C89 C88 120.0(13) . .
N25 C89 C88 114.2(12) . .
C89 C90 C91 123.7(13) . .
C89 C90 C37 119.2(13) . .
C91 C90 C37 117.1(12) . .
N28 C91 C90 123.9(13) . .
N28 C91 C92 111.7(13) . .
C90 C91 C92 124.3(12) . .
C93 C92 C91 106.7(14) . .
C93 C92 H92 126.7 . .
C91 C92 H92 126.7 . .
C92 C93 C94 107.4(15) . .
C92 C93 H93 126.3 . .
C94 C93 H93 126.3 . .
C95 C94 N28 123.0(14) . .
C95 C94 C93 127.1(16) . .
N28 C94 C93 109.9(15) . .
C94 C95 C96 125.8(16) . .
C94 C95 C24 117.1(15) . .
C96 C95 C24 117.0(16) . .
N27 C96 C95 124.9(16) . .
N27 C96 C97 111.5(15) . .
C95 C96 C97 123.6(16) . .
C98 C97 C96 106.2(16) . .
C98 C97 H97 126.9 . .
C96 C97 H97 126.9 . .
C97 C98 C99 108.0(16) . .
C97 C98 H98 126.0 . .
C99 C98 H98 126.0 . .
C80 C99 C98 123.4(14) . .
C80 C99 N27 124.5(13) . .
C98 C99 N27 112.1(14) . .
C101 C100 C104 126.5(14) . 3_655
C101 C100 C77 115.0(15) . .
C104 C100 C77 118.4(15) 3_655 .
N29 C101 C100 121.9(15) . .
N29 C101 C102 113.6(16) . .
C100 C101 C102 124.5(16) . .
C103 C102 C101 106.9(17) . .
C103 C102 H102 126.6 . .
C101 C102 H102 126.6 . .
C102 C103 C104 105.7(16) . .
C102 C103 H103 127.1 . .
C104 C103 H103 127.1 . .
C100 C104 N29 124.0(15) 4_565 .
C100 C104 C103 124.6(16) 4_565 .
N29 C104 C103 111.4(15) . .
C110 C106 C107 124.3(15) 3_655 .
C110 C106 C63 118.4(15) 3_655 .
C107 C106 C63 117.2(15) . .
N30 C107 C106 124.6(16) . .
N30 C107 C108 109.3(16) . .
C106 C107 C108 125.8(16) . .
C109 C108 C107 107.5(16) . .
C109 C108 H108 126.2 . .
C107 C108 H108 126.2 . .
C108 C109 C110 107.3(16) . .
C108 C109 H109 126.4 . .
C110 C109 H109 126.4 . .
C106 C110 C109 123.4(16) 4_565 .
C106 C110 N30 126.9(15) 4_565 .
C109 C110 N30 109.6(15) . .
C86 N25 C89 101.3(11) . .
C86 N25 Ni1 130.7(9) . .
C89 N25 Ni1 127.8(9) . .
C84 N26 C81 105.1(11) . .
C84 N26 Ni1 126.9(9) . .
C81 N26 Ni1 127.7(10) . .
C96 N27 C99 102.1(13) . .
C96 N27 Ni1 128.1(10) . .
C99 N27 Ni1 129.7(10) . .
C91 N28 C94 104.2(12) . .
C91 N28 Ni1 128.2(10) . .
C94 N28 Ni1 127.6(10) . .
C101 N29 C104 102.4(14) . .
C101 N29 Ni2 130.7(11) . .
C104 N29 Ni2 126.8(11) . .
C107 N30 C110 105.9(14) . .
C107 N30 Ni3 128.9(11) . .
C110 N30 Ni3 125.2(10) . .
O2 S1 O1 124(2) . .
O2 S1 N200 112.6(18) . .
O1 S1 N200 105.2(17) . .
O2 S1 C1A 101.3(17) . .
O1 S1 C1A 109.4(18) . .
N200 S1 C1A 102.6(18) . .
O3 S2 O4 126(2) . .
O3 S2 N200 106.7(19) . .
O4 S2 N200 107.1(17) . .
O3 S2 C2A 103.5(19) . .
O4 S2 C2A 103.2(18) . .
N200 S2 C2A 110.3(18) . .
S1 N200 S2 124(2) . .
F3A C1A F2A 104(3) . .
F3A C1A F1A 97(3) . .
F2A C1A F1A 103(3) . .
F3A C1A S1 121(3) . .
F2A C1A S1 112(3) . .
F1A C1A S1 118(3) . .
F6A C2A F4A 100(3) . .
F6A C2A F5A 104(3) . .
F4A C2A F5A 109(3) . .
F6A C2A S2 111(3) . .
F4A C2A S2 119(3) . .
F5A C2A S2 111(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N22 1.910(11) .
Fe1 N2 1.917(11) .
Fe1 N14 1.933(11) 4_565
Fe1 N1 1.974(11) .
Fe1 N21 1.994(9) .
Fe1 N13 1.996(9) 4_565
Fe2 N18 1.897(11) .
Fe2 N6 1.906(11) 3_655
Fe2 N10 1.917(11) .
Fe2 N17 1.969(8) .
Fe2 N5 1.996(9) 3_655
Fe2 N9 2.022(12) .
Ni1 N25 1.922(12) .
Ni1 N27 1.939(13) .
Ni1 N26 1.955(11) .
Ni1 N28 2.011(12) .
Ni2 N29 1.968(12) 2_665
Ni2 N29 1.968(12) 4_565
Ni2 N29 1.968(12) 3_655
Ni2 N29 1.968(12) .
Ni3 N30 1.990(13) .
Ni3 N30 1.990(13) 4_565
Ni3 N30 1.990(13) 3_655
Ni3 N30 1.990(13) 2_665
N1 C5 1.349(11) .
N1 C1 1.350(10) .
N2 N3 1.332(11) .
N2 C6 1.363(10) .
N3 N4 1.359(11) .
N4 C7 1.342(12) .
N4 C8 1.450(11) .
C1 C2 1.374(13) .
C1 H1 0.9500 .
C2 C3 1.362(13) .
C2 H2 0.9500 .
C3 C4 1.355(12) .
C3 H3 0.9500 .
C4 C5 1.399(12) .
C4 H4 0.9500 .
C5 C6 1.478(12) .
C6 C7 1.344(12) .
C7 H7 0.9500 .
C8 C13 1.372(13) .
C8 C9 1.387(11) .
C9 F1 1.335(12) .
C9 C10 1.393(11) .
C10 F2 1.359(12) .
C10 C11 1.360(13) .
C11 C12 1.365(8) .
C11 C80 1.481(14) .
C12 F3 1.338(12) .
C12 C13 1.352(11) .
C13 F4 1.342(13) .
N5 C14 1.346(4) .
N5 C18 1.349(4) .
N5 Fe2 1.996(9) 4_565
N6 N7 1.303(8) .
N6 C19 1.370(11) .
N6 Fe2 1.906(11) 4_565
N7 N8 1.351(10) .
N8 C20 1.339(12) .
N8 C21 1.438(10) .
C14 C15 1.380(4) .
C14 H14 0.9500 .
C15 C16 1.376(4) .
C15 H15 0.9500 .
C16 C17 1.381(4) .
C16 H16 0.9500 .
C17 C18 1.391(4) .
C17 H17 0.9500 .
C18 C19 1.458(11) .
C19 C20 1.358(13) .
C20 H20 0.9500 .
C21 C26 1.380(13) .
C21 C22 1.400(11) .
C22 F5 1.342(13) .
C22 C23 1.393(12) .
C23 F6 1.357(13) .
C23 C24 1.368(14) .
C24 C25 1.371(13) .
C24 C95 1.46(2) .
C25 F7 1.338(12) .
C25 C26 1.350(11) .
C26 F8 1.334(12) .
N9 C27 1.347(10) .
N9 C31 1.353(12) .
N10 N11 1.325(11) .
N10 C32 1.372(10) .
N11 N12 1.357(11) .
N12 C33 1.340(12) .
N12 C34 1.449(10) .
C27 C28 1.368(13) .
C27 H27 0.9500 .
C28 C29 1.354(13) .
C28 H28 0.9500 .
C29 C30 1.392(13) .
C29 H29 0.9500 .
C30 C31 1.395(12) .
C30 H30 0.9500 .
C31 C32 1.467(12) .
C32 C33 1.361(11) .
C33 H33 0.9500 .
C34 C39 1.389(13) .
C34 C35 1.393(13) .
C35 F9 1.340(12) .
C35 C36 1.385(13) .
C36 F10 1.359(12) .
C36 C37 1.377(13) .
C37 C38 1.360(12) .
C37 C90 1.528(14) .
C38 F11 1.349(12) .
C38 C39 1.354(11) .
C39 F12 1.331(12) .
N13 C40 1.346(4) .
N13 C44 1.348(4) .
N13 Fe1 1.996(9) 3_655
N14 N15 1.312(11) .
N14 C45 1.374(12) .
N14 Fe1 1.932(11) 3_655
N15 N16 1.357(10) .
N16 C46 1.332(12) .
N16 C47 1.445(10) .
C40 C41 1.380(4) .
C40 H40 0.9500 .
C41 C42 1.375(4) .
C41 H41 0.9500 .
C42 C43 1.385(4) .
C42 H42 0.9500 .
C43 C44 1.392(4) .
C43 H43 0.9500 .
C44 C45 1.467(11) .
C45 C46 1.359(13) .
C46 H46 0.9500 .
C47 C48 1.387(12) .
C47 C52 1.388(13) .
C48 F13 1.345(12) .
C48 C49 1.386(13) .
C49 F14 1.358(12) .
C49 C50 1.383(13) .
C50 C51 1.372(8) .
C50 C85 1.494(17) .
C51 F15 1.347(12) .
C51 C52 1.360(13) .
C52 F16 1.341(12) .
N17 C53 1.346(4) .
N17 C57 1.347(4) .
N18 N19 1.309(11) .
N18 C58 1.379(12) .
N19 N20 1.350(10) .
N20 C59 1.351(12) .
N20 C60 1.442(10) .
C53 C54 1.380(4) .
C53 H53 0.9500 .
C54 C55 1.376(4) .
C54 H54 0.9500 .
C55 C56 1.380(4) .
C55 H55 0.9500 .
C56 C57 1.392(4) .
C56 H56 0.9500 .
C57 C58 1.456(11) .
C58 C59 1.364(12) .
C59 H59 0.9500 .
C60 C65 1.390(13) .
C60 C61 1.392(13) .
C61 F17 1.329(12) .
C61 C62 1.406(13) .
C62 F18 1.369(13) .
C62 C63 1.374(13) .
C63 C64 1.359(12) .
C63 C106 1.485(14) .
C64 F19 1.343(12) .
C64 C65 1.345(11) .
C65 F20 1.356(12) .
N21 C67 1.345(4) .
N21 C71 1.347(4) .
N22 N23 1.308(10) .
N22 C72 1.363(10) .
N23 N24 1.353(11) .
N24 C73 1.319(12) .
N24 C74 1.435(11) .
C67 C68 1.380(4) .
C67 H67 0.9500 .
C68 C69 1.374(4) .
C68 H68 0.9500 .
C69 C70 1.381(4) .
C69 H69 0.9500 .
C70 C71 1.392(4) .
C70 H70 0.9500 .
C71 C72 1.459(11) .
C72 C73 1.364(11) .
C73 H73 0.9500 .
C74 C75 1.385(13) .
C74 C79 1.401(13) .
C75 F21 1.339(12) .
C75 C76 1.399(13) .
C76 C77 1.358(13) .
C76 F22 1.359(12) .
C77 C78 1.371(8) .
C77 C100 1.529(14) .
C78 F23 1.333(12) .
C78 C79 1.341(13) .
C79 F24 1.336(12) .
C80 C81 1.390(9) .
C80 C99 1.395(14) .
C81 N26 1.391(9) .
C81 C82 1.45(2) .
C82 C83 1.33(2) .
C82 H82 0.9500 .
C83 C84 1.452(14) .
C83 H83 0.9500 .
C84 N26 1.368(9) .
C84 C85 1.375(9) .
C85 C86 1.400(9) .
C86 N25 1.382(13) .
C86 C87 1.441(14) .
C87 C88 1.359(14) .
C87 H87 0.9500 .
C88 C89 1.472(14) .
C88 H88 0.9500 .
C89 C90 1.397(14) .
C89 N25 1.400(16) .
C90 C91 1.405(18) .
C91 N28 1.362(9) .
C91 C92 1.454(14) .
C92 C93 1.318(14) .
C92 H92 0.9500 .
C93 C94 1.460(15) .
C93 H93 0.9500 .
C94 C95 1.38(2) .
C94 N28 1.393(18) .
C95 C96 1.40(2) .
C96 N27 1.382(18) .
C96 C97 1.46(2) .
C97 C98 1.33(2) .
C97 H97 0.9500 .
C98 C99 1.409(15) .
C98 H98 0.9500 .
C99 N27 1.410(13) .
C100 C101 1.378(19) .
C100 C104 1.400(19) 3_655
C101 N29 1.368(17) .
C101 C102 1.435(15) .
C102 C103 1.349(19) .
C102 H102 0.9500 .
C103 C104 1.47(2) .
C103 H103 0.9500 .
C104 C100 1.401(19) 4_565
C104 N29 1.407(17) .
C106 C110 1.359(19) 3_655
C106 C107 1.386(19) .
C107 N30 1.364(17) .
C107 C108 1.45(2) .
C108 C109 1.362(19) .
C108 H108 0.9500 .
C109 C110 1.413(15) .
C109 H109 0.9500 .
C110 C106 1.359(19) 4_565
C110 N30 1.419(18) .
S1 O2 1.39(2) .
S1 O1 1.45(2) .
S1 N200 1.59(2) .
S1 C1A 1.84(2) .
S2 O3 1.41(2) .
S2 O4 1.45(2) .
S2 N200 1.63(2) .
S2 C2A 1.86(2) .
F1A C1A 1.37(3) .
F2A C1A 1.32(3) .
F3A C1A 1.31(3) .
F4A C2A 1.33(3) .
F5A C2A 1.33(3) .
F6A C2A 1.33(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 N2 N3 N4 2.7(16) . .
Fe1 N2 N3 N4 171.5(10) . .
N2 N3 N4 C7 -3.7(17) . .
N2 N3 N4 C8 178.4(11) . .
C5 N1 C1 C2 0(3) . .
Fe1 N1 C1 C2 179.8(15) . .
N1 C1 C2 C3 -1(3) . .
C1 C2 C3 C4 1(3) . .
C2 C3 C4 C5 0(3) . .
C1 N1 C5 C4 1(3) . .
Fe1 N1 C5 C4 -179.0(15) . .
C1 N1 C5 C6 -179.7(15) . .
Fe1 N1 C5 C6 0(2) . .
C3 C4 C5 N1 -1(3) . .
C3 C4 C5 C6 180.0(19) . .
N3 N2 C6 C7 -1.0(19) . .
Fe1 N2 C6 C7 -171.7(12) . .
N3 N2 C6 C5 179.9(13) . .
Fe1 N2 C6 C5 9.2(19) . .
N1 C5 C6 C7 175(2) . .
C4 C5 C6 C7 -5(4) . .
N1 C5 C6 N2 -6(2) . .
C4 C5 C6 N2 173.3(18) . .
N3 N4 C7 C6 3.1(19) . .
C8 N4 C7 C6 -179.2(14) . .
N2 C6 C7 N4 -1.2(19) . .
C5 C6 C7 N4 177(2) . .
C7 N4 C8 C13 63(2) . .
N3 N4 C8 C13 -119.7(17) . .
C7 N4 C8 C9 -118.8(19) . .
N3 N4 C8 C9 59(2) . .
C13 C8 C9 F1 172.4(18) . .
N4 C8 C9 F1 -6(3) . .
C13 C8 C9 C10 -7(3) . .
N4 C8 C9 C10 174.0(16) . .
F1 C9 C10 F2 -1(3) . .
C8 C9 C10 F2 179.0(17) . .
F1 C9 C10 C11 -173.3(18) . .
C8 C9 C10 C11 6(3) . .
F2 C10 C11 C12 -176.4(17) . .
C9 C10 C11 C12 -4(3) . .
F2 C10 C11 C80 7(3) . .
C9 C10 C11 C80 179.8(16) . .
C10 C11 C12 F3 179.4(18) . .
C80 C11 C12 F3 -4(3) . .
C10 C11 C12 C13 3(3) . .
C80 C11 C12 C13 179.5(17) . .
F3 C12 C13 F4 -2(3) . .
C11 C12 C13 F4 174(2) . .
F3 C12 C13 C8 179.0(19) . .
C11 C12 C13 C8 -5(3) . .
C9 C8 C13 F4 -172.4(18) . .
N4 C8 C13 F4 6(3) . .
C9 C8 C13 C12 7(3) . .
N4 C8 C13 C12 -174.6(16) . .
C19 N6 N7 N8 -4.6(17) . .
Fe2 N6 N7 N8 171.4(11) 4_565 .
N6 N7 N8 C20 2.3(19) . .
N6 N7 N8 C21 -178.5(13) . .
C18 N5 C14 C15 -2(3) . .
Fe2 N5 C14 C15 173.7(16) 4_565 .
N5 C14 C15 C16 8(3) . .
C14 C15 C16 C17 -6(3) . .
C15 C16 C17 C18 -1(3) . .
C14 N5 C18 C17 -6(3) . .
Fe2 N5 C18 C17 177.4(15) 4_565 .
C14 N5 C18 C19 -179.6(16) . .
Fe2 N5 C18 C19 4(2) 4_565 .
C16 C17 C18 N5 8(3) . .
C16 C17 C18 C19 -179.3(18) . .
N7 N6 C19 C20 6(2) . .
Fe2 N6 C19 C20 -171.3(12) 4_565 .
N7 N6 C19 C18 -176.9(14) . .
Fe2 N6 C19 C18 6(2) 4_565 .
N5 C18 C19 C20 170(2) . .
C17 C18 C19 C20 -3(4) . .
N5 C18 C19 N6 -7(2) . .
C17 C18 C19 N6 -179.8(17) . .
N7 N8 C20 C19 1(2) . .
C21 N8 C20 C19 -178.1(16) . .
N6 C19 C20 N8 -4(2) . .
C18 C19 C20 N8 179(2) . .
C20 N8 C21 C26 -133.7(19) . .
N7 N8 C21 C26 47(2) . .
C20 N8 C21 C22 49(3) . .
N7 N8 C21 C22 -130.0(19) . .
C26 C21 C22 F5 -179.7(19) . .
N8 C21 C22 F5 -2(3) . .
C26 C21 C22 C23 3(3) . .
N8 C21 C22 C23 -179.6(19) . .
F5 C22 C23 F6 -7(4) . .
C21 C22 C23 F6 170(2) . .
F5 C22 C23 C24 -178(2) . .
C21 C22 C23 C24 -1(4) . .
F6 C23 C24 C25 -173(2) . .
C22 C23 C24 C25 -2(3) . .
F6 C23 C24 C95 10(3) . .
C22 C23 C24 C95 -180(2) . .
C23 C24 C25 F7 -178.2(18) . .
C95 C24 C25 F7 -1(3) . .
C23 C24 C25 C26 3(3) . .
C95 C24 C25 C26 -179.2(17) . .
F7 C25 C26 F8 -1(3) . .
C24 C25 C26 F8 177.4(17) . .
F7 C25 C26 C21 -179.7(16) . .
C24 C25 C26 C21 -1(3) . .
C22 C21 C26 F8 179.2(18) . .
N8 C21 C26 F8 2(3) . .
C22 C21 C26 C25 -2(3) . .
N8 C21 C26 C25 -179.3(15) . .
C32 N10 N11 N12 -0.1(15) . .
Fe2 N10 N11 N12 170.8(10) . .
N10 N11 N12 C33 -0.2(17) . .
N10 N11 N12 C34 178.0(11) . .
C31 N9 C27 C28 6(3) . .
Fe2 N9 C27 C28 -179.9(14) . .
N9 C27 C28 C29 -1(3) . .
C27 C28 C29 C30 -4(3) . .
C28 C29 C30 C31 5(3) . .
C27 N9 C31 C30 -5(3) . .
Fe2 N9 C31 C30 179.6(15) . .
C27 N9 C31 C32 179.2(14) . .
Fe2 N9 C31 C32 4.1(19) . .
C29 C30 C31 N9 0(3) . .
C29 C30 C31 C32 175.2(18) . .
N11 N10 C32 C33 0.4(17) . .
Fe2 N10 C32 C33 -172.0(10) . .
N11 N10 C32 C31 -178.9(12) . .
Fe2 N10 C32 C31 8.8(17) . .
N9 C31 C32 C33 173.0(19) . .
C30 C31 C32 C33 -3(3) . .
N9 C31 C32 N10 -8(2) . .
C30 C31 C32 N10 176.4(17) . .
N11 N12 C33 C32 0.4(18) . .
C34 N12 C33 C32 -177.6(14) . .
N10 C32 C33 N12 -0.5(18) . .
C31 C32 C33 N12 178.4(19) . .
C33 N12 C34 C39 -130.0(18) . .
N11 N12 C34 C39 52(2) . .
C33 N12 C34 C35 47(2) . .
N11 N12 C34 C35 -131.0(17) . .
C39 C34 C35 F9 179.3(17) . .
N12 C34 C35 F9 2(3) . .
C39 C34 C35 C36 -2(3) . .
N12 C34 C35 C36 -179.5(16) . .
F9 C35 C36 F10 -2(3) . .
C34 C35 C36 F10 179.8(17) . .
F9 C35 C36 C37 -177.8(18) . .
C34 C35 C36 C37 4(3) . .
F10 C36 C37 C38 178.6(16) . .
C35 C36 C37 C38 -6(3) . .
F10 C36 C37 C90 1(3) . .
C35 C36 C37 C90 176.1(17) . .
C36 C37 C38 F11 -178.7(16) . .
C90 C37 C38 F11 -1(3) . .
C36 C37 C38 C39 6(3) . .
C90 C37 C38 C39 -175.7(16) . .
F11 C38 C39 F12 3(3) . .
C37 C38 C39 F12 178.0(16) . .
F11 C38 C39 C34 179.9(16) . .
C37 C38 C39 C34 -5(3) . .
C35 C34 C39 F12 179.8(17) . .
N12 C34 C39 F12 -3(3) . .
C35 C34 C39 C38 3(3) . .
N12 C34 C39 C38 -179.9(16) . .
C45 N14 N15 N16 1.2(16) . .
Fe1 N14 N15 N16 167.9(10) 3_655 .
N14 N15 N16 C46 2.7(17) . .
N14 N15 N16 C47 -179.8(11) . .
C44 N13 C40 C41 0(3) . .
Fe1 N13 C40 C41 178.6(18) 3_655 .
N13 C40 C41 C42 -3(4) . .
C40 C41 C42 C43 10(4) . .
C41 C42 C43 C44 -13(4) . .
C40 N13 C44 C43 -4(3) . .
Fe1 N13 C44 C43 177.5(17) 3_655 .
C40 N13 C44 C45 179.7(16) . .
Fe1 N13 C44 C45 1(2) 3_655 .
C42 C43 C44 N13 10(3) . .
C42 C43 C44 C45 -173(2) . .
N15 N14 C45 C46 -4.5(19) . .
Fe1 N14 C45 C46 -173.7(11) 3_655 .
N15 N14 C45 C44 179.1(14) . .
Fe1 N14 C45 C44 9.9(19) 3_655 .
N13 C44 C45 C46 178(2) . .
C43 C44 C45 C46 2(4) . .
N13 C44 C45 N14 -7(2) . .
C43 C44 C45 N14 176.6(19) . .
N15 N16 C46 C45 -5.2(19) . .
C47 N16 C46 C45 177.6(15) . .
N14 C45 C46 N16 5.7(19) . .
C44 C45 C46 N16 -179(2) . .
C46 N16 C47 C48 47(2) . .
N15 N16 C47 C48 -130.2(15) . .
C46 N16 C47 C52 -132.4(18) . .
N15 N16 C47 C52 50(2) . .
C52 C47 C48 F13 178.4(15) . .
N16 C47 C48 F13 -1(2) . .
C52 C47 C48 C49 5(2) . .
N16 C47 C48 C49 -174.2(14) . .
F13 C48 C49 F14 6(2) . .
C47 C48 C49 F14 179.4(15) . .
F13 C48 C49 C50 -179.3(16) . .
C47 C48 C49 C50 -6(3) . .
F14 C49 C50 C51 177.5(16) . .
C48 C49 C50 C51 3(3) . .
F14 C49 C50 C85 -3(2) . .
C48 C49 C50 C85 -177.4(15) . .
C49 C50 C51 F15 -180.0(15) . .
C85 C50 C51 F15 1(2) . .
C49 C50 C51 C52 1(3) . .
C85 C50 C51 C52 -178.6(15) . .
F15 C51 C52 F16 -3(3) . .
C50 C51 C52 F16 176.7(16) . .
F15 C51 C52 C47 179.2(16) . .
C50 C51 C52 C47 -1(3) . .
C48 C47 C52 F16 -179.7(15) . .
N16 C47 C52 F16 0(2) . .
C48 C47 C52 C51 -2(3) . .
N16 C47 C52 C51 177.8(15) . .
N6 Fe2 N18 N19 -89.2(14) 3_655 .
N10 Fe2 N18 N19 2.9(13) . .
N17 Fe2 N18 N19 -179.7(14) . .
N9 Fe2 N18 N19 83.1(14) . .
N6 Fe2 N18 C58 85.1(10) 3_655 .
N10 Fe2 N18 C58 177.1(10) . .
N17 Fe2 N18 C58 -5.5(10) . .
N9 Fe2 N18 C58 -102.7(10) . .
C58 N18 N19 N20 -0.9(15) . .
Fe2 N18 N19 N20 173.7(10) . .
N18 N19 N20 C59 -0.4(16) . .
N18 N19 N20 C60 -177.3(11) . .
C57 N17 C53 C54 4(2) . .
Fe2 N17 C53 C54 -175.1(13) . .
N17 C53 C54 C55 2(3) . .
C53 C54 C55 C56 -2(3) . .
C54 C55 C56 C57 -2(3) . .
C53 N17 C57 C56 -8(2) . .
Fe2 N17 C57 C56 170.9(12) . .
C53 N17 C57 C58 -179.4(13) . .
Fe2 N17 C57 C58 -0.6(16) . .
C55 C56 C57 N17 7(2) . .
C55 C56 C57 C58 177.8(15) . .
N19 N18 C58 C59 1.8(16) . .
Fe2 N18 C58 C59 -173.9(10) . .
N19 N18 C58 C57 -177.7(11) . .
Fe2 N18 C58 C57 6.6(15) . .
N17 C57 C58 C59 176.9(17) . .
C56 C57 C58 C59 6(3) . .
N17 C57 C58 N18 -3.7(18) . .
C56 C57 C58 N18 -175.0(14) . .
N19 N20 C59 C58 1.5(16) . .
C60 N20 C59 C58 178.2(12) . .
N18 C58 C59 N20 -2.0(16) . .
C57 C58 C59 N20 177.4(16) . .
N19 N20 C60 C65 -127.0(17) . .
C59 N20 C60 C65 57(2) . .
N19 N20 C60 C61 58(2) . .
C59 N20 C60 C61 -118.9(18) . .
C65 C60 C61 F17 178.8(17) . .
N20 C60 C61 F17 -6(3) . .
C65 C60 C61 C62 3(3) . .
N20 C60 C61 C62 178.6(15) . .
F17 C61 C62 F18 -1(3) . .
C60 C61 C62 F18 174.5(17) . .
F17 C61 C62 C63 -178.5(17) . .
C60 C61 C62 C63 -3(3) . .
F18 C62 C63 C64 -177.6(17) . .
C61 C62 C63 C64 0(3) . .
F18 C62 C63 C106 8(3) . .
C61 C62 C63 C106 -175.0(17) . .
C62 C63 C64 F19 -177.6(17) . .
C106 C63 C64 F19 -3(3) . .
C62 C63 C64 C65 4(3) . .
C106 C63 C64 C65 178.1(18) . .
F19 C64 C65 F20 6(3) . .
C63 C64 C65 F20 -175.6(18) . .
F19 C64 C65 C60 177.8(17) . .
C63 C64 C65 C60 -4(3) . .
C61 C60 C65 C64 0(3) . .
N20 C60 C65 C64 -175.6(16) . .
C61 C60 C65 F20 172.1(17) . .
N20 C60 C65 F20 -4(3) . .
C72 N22 N23 N24 -0.6(14) . .
Fe1 N22 N23 N24 174.6(9) . .
N22 N23 N24 C73 0.9(16) . .
N22 N23 N24 C74 179.7(11) . .
C71 N21 C67 C68 -4(3) . .
Fe1 N21 C67 C68 -172.4(14) . .
N21 C67 C68 C69 5(3) . .
C67 C68 C69 C70 -7(3) . .
C68 C69 C70 C71 9(3) . .
C67 N21 C71 C70 5(3) . .
Fe1 N21 C71 C70 175.3(13) . .
C67 N21 C71 C72 -178.2(14) . .
Fe1 N21 C71 C72 -8.0(18) . .
C69 C70 C71 N21 -8(3) . .
C69 C70 C71 C72 175.9(17) . .
N23 N22 C72 C73 0.2(17) . .
Fe1 N22 C72 C73 -175.9(10) . .
N23 N22 C72 C71 -179.2(12) . .
Fe1 N22 C72 C71 4.7(16) . .
N21 C71 C72 N22 2(2) . .
C70 C71 C72 N22 179.1(15) . .
N21 C71 C72 C73 -176.7(18) . .
C70 C71 C72 C73 0(3) . .
N23 N24 C73 C72 -0.7(17) . .
C74 N24 C73 C72 -179.4(13) . .
N22 C72 C73 N24 0.3(17) . .
C71 C72 C73 N24 179.5(18) . .
C73 N24 C74 C75 -124.5(18) . .
N23 N24 C74 C75 57(2) . .
C73 N24 C74 C79 52(2) . .
N23 N24 C74 C79 -127.0(16) . .
C79 C74 C75 F21 -177.9(16) . .
N24 C74 C75 F21 -2(2) . .
C79 C74 C75 C76 -2(3) . .
N24 C74 C75 C76 174.5(15) . .
F21 C75 C76 C77 177.6(17) . .
C74 C75 C76 C77 2(3) . .
F21 C75 C76 F22 -2(3) . .
C74 C75 C76 F22 -177.7(16) . .
F22 C76 C77 C78 -179.2(17) . .
C75 C76 C77 C78 2(3) . .
F22 C76 C77 C100 -3(3) . .
C75 C76 C77 C100 178.2(16) . .
C76 C77 C78 F23 -179.6(17) . .
C100 C77 C78 F23 4(3) . .
C76 C77 C78 C79 -5(3) . .
C100 C77 C78 C79 178.7(18) . .
F23 C78 C79 F24 -5(3) . .
C77 C78 C79 F24 -179.8(18) . .
F23 C78 C79 C74 179.5(17) . .
C77 C78 C79 C74 5(3) . .
C75 C74 C79 F24 -176.9(16) . .
N24 C74 C79 F24 7(3) . .
C75 C74 C79 C78 -1(3) . .
N24 C74 C79 C78 -177.5(16) . .
C10 C11 C80 C81 95(2) . .
C12 C11 C80 C81 -81(2) . .
C10 C11 C80 C99 -95(2) . .
C12 C11 C80 C99 89(2) . .
C99 C80 C81 N26 10(3) . .
C11 C80 C81 N26 -179.7(15) . .
C99 C80 C81 C82 -176.6(17) . .
C11 C80 C81 C82 -7(3) . .
C80 C81 C82 C83 -175.4(18) . .
N26 C81 C82 C83 -1(2) . .
C81 C82 C83 C84 -2(2) . .
C82 C83 C84 N26 4(2) . .
C82 C83 C84 C85 179.0(18) . .
N26 C84 C85 C86 -4(3) . .
C83 C84 C85 C86 -177.7(16) . .
N26 C84 C85 C50 177.6(15) . .
C83 C84 C85 C50 4(3) . .
C51 C50 C85 C84 -76(2) . .
C49 C50 C85 C84 105.3(19) . .
C51 C50 C85 C86 105.7(19) . .
C49 C50 C85 C86 -73(2) . .
C84 C85 C86 N25 1(3) . .
C50 C85 C86 N25 -179.9(14) . .
C84 C85 C86 C87 180.0(16) . .
C50 C85 C86 C87 -1(2) . .
N25 C86 C87 C88 -2(2) . .
C85 C86 C87 C88 179.1(16) . .
C86 C87 C88 C89 0.3(19) . .
C87 C88 C89 C90 -179.2(15) . .
C87 C88 C89 N25 1.7(19) . .
N25 C89 C90 C91 -1(3) . .
C88 C89 C90 C91 -179.9(16) . .
N25 C89 C90 C37 178.0(14) . .
C88 C89 C90 C37 -1(2) . .
C38 C37 C90 C89 -80(2) . .
C36 C37 C90 C89 98(2) . .
C38 C37 C90 C91 99(2) . .
C36 C37 C90 C91 -83(2) . .
C89 C90 C91 N28 -2(3) . .
C37 C90 C91 N28 179.3(14) . .
C89 C90 C91 C92 -178.0(16) . .
C37 C90 C91 C92 3(2) . .
N28 C91 C92 C93 -2(2) . .
C90 C91 C92 C93 174.3(17) . .
C91 C92 C93 C94 4(2) . .
C92 C93 C94 C95 176.6(19) . .
C92 C93 C94 N28 -4(2) . .
N28 C94 C95 C96 2(3) . .
C93 C94 C95 C96 -178.7(18) . .
N28 C94 C95 C24 179.4(15) . .
C93 C94 C95 C24 -2(3) . .
C23 C24 C95 C94 98(2) . .
C25 C24 C95 C94 -80(2) . .
C23 C24 C95 C96 -85(2) . .
C25 C24 C95 C96 98(2) . .
C94 C95 C96 N27 -4(3) . .
C24 C95 C96 N27 178.9(16) . .
C94 C95 C96 C97 178.6(19) . .
C24 C95 C96 C97 2(3) . .
N27 C96 C97 C98 -2(2) . .
C95 C96 C97 C98 175.4(18) . .
C96 C97 C98 C99 2(2) . .
C81 C80 C99 C98 174.4(18) . .
C11 C80 C99 C98 4(3) . .
C81 C80 C99 N27 -8(3) . .
C11 C80 C99 N27 -178.1(15) . .
C97 C98 C99 C80 177.5(18) . .
C97 C98 C99 N27 0(2) . .
C76 C77 C100 C101 98(2) . .
C78 C77 C100 C101 -86(2) . .
C76 C77 C100 C104 -84(2) . 3_655
C78 C77 C100 C104 92(2) . 3_655
C104 C100 C101 N29 -1(3) 3_655 .
C77 C100 C101 N29 177.9(13) . .
C104 C100 C101 C102 179.6(16) 3_655 .
C77 C100 C101 C102 -2(2) . .
N29 C101 C102 C103 1(2) . .
C100 C101 C102 C103 -178.7(16) . .
C101 C102 C103 C104 -1.6(19) . .
C102 C103 C104 C100 -179.9(16) . 4_565
C102 C103 C104 N29 1(2) . .
C64 C63 C106 C110 -81(2) . 3_655
C62 C63 C106 C110 93(2) . 3_655
C64 C63 C106 C107 99(2) . .
C62 C63 C106 C107 -87(2) . .
C110 C106 C107 N30 -1(3) 3_655 .
C63 C106 C107 N30 179.5(14) . .
C110 C106 C107 C108 -174.9(17) 3_655 .
C63 C106 C107 C108 6(2) . .
N30 C107 C108 C109 7(2) . .
C106 C107 C108 C109 -179.2(17) . .
C107 C108 C109 C110 -5(2) . .
C108 C109 C110 C106 -177.9(17) . 4_565
C108 C109 C110 N30 2(2) . .
C85 C86 N25 C89 -178.3(15) . .
C87 C86 N25 C89 3.0(18) . .
C85 C86 N25 Ni1 -2(2) . .
C87 C86 N25 Ni1 179.3(11) . .
C90 C89 N25 C86 178.1(15) . .
C88 C89 N25 C86 -2.9(18) . .
C90 C89 N25 Ni1 2(2) . .
C88 C89 N25 Ni1 -179.3(11) . .
C85 C84 N26 C81 -179.4(17) . .
C83 C84 N26 C81 -4.8(19) . .
C85 C84 N26 Ni1 6(3) . .
C83 C84 N26 Ni1 -179.2(12) . .
C80 C81 N26 C84 177.5(18) . .
C82 C81 N26 C84 3.8(19) . .
C80 C81 N26 Ni1 -8(3) . .
C82 C81 N26 Ni1 178.2(12) . .
C95 C96 N27 C99 -175.7(17) . .
C97 C96 N27 C99 2(2) . .
C95 C96 N27 Ni1 2(3) . .
C97 C96 N27 Ni1 179.5(13) . .
C80 C99 N27 C96 -178.9(17) . .
C98 C99 N27 C96 -1(2) . .
C80 C99 N27 Ni1 4(3) . .
C98 C99 N27 Ni1 -178.5(13) . .
C90 C91 N28 C94 -177.0(16) . .
C92 C91 N28 C94 -0.4(19) . .
C90 C91 N28 Ni1 4(2) . .
C92 C91 N28 Ni1 -179.8(11) . .
C95 C94 N28 C91 -178.1(17) . .
C93 C94 N28 C91 2.8(19) . .
C95 C94 N28 Ni1 1(3) . .
C93 C94 N28 Ni1 -177.8(12) . .
C100 C101 N29 C104 179.6(15) . .
C102 C101 N29 C104 -0.5(17) . .
C100 C101 N29 Ni2 2(2) . .
C102 C101 N29 Ni2 -178.5(11) . .
C100 C104 N29 C101 -179.3(15) 4_565 .
C103 C104 N29 C101 -0.6(17) . .
C100 C104 N29 Ni2 -1(2) 4_565 .
C103 C104 N29 Ni2 177.6(10) . .
C106 C107 N30 C110 -179.7(15) . .
C108 C107 N30 C110 -5.3(17) . .
C106 C107 N30 Ni3 2(2) . .
C108 C107 N30 Ni3 176.2(11) . .
C106 C110 N30 C107 -178.1(16) 4_565 .
C109 C110 N30 C107 2.4(18) . .
C106 C110 N30 Ni3 0(2) 4_565 .
C109 C110 N30 Ni3 -179.1(11) . .
O2 S1 N200 S2 -26(3) . .
O1 S1 N200 S2 -163(3) . .
C1A S1 N200 S2 83(3) . .
O3 S2 N200 S1 -5(3) . .
O4 S2 N200 S1 131(3) . .
C2A S2 N200 S1 -117(3) . .
O2 S1 C1A F3A -64(4) . .
O1 S1 C1A F3A 68(4) . .
N200 S1 C1A F3A 179(3) . .
O2 S1 C1A F2A 173(3) . .
O1 S1 C1A F2A -55(4) . .
N200 S1 C1A F2A 56(3) . .
O2 S1 C1A F1A 54(3) . .
O1 S1 C1A F1A -174(3) . .
N200 S1 C1A F1A -63(3) . .
O3 S2 C2A F6A -162(3) . .
O4 S2 C2A F6A 66(3) . .
N200 S2 C2A F6A -48(3) . .
O3 S2 C2A F4A 82(4) . .
O4 S2 C2A F4A -50(4) . .
N200 S2 C2A F4A -164(3) . .
O3 S2 C2A F5A -46(4) . .
O4 S2 C2A F5A -178(3) . .
N200 S2 C2A F5A 67(3) . .
