#------------------------------------------------------------------------------
#$Date: 2019-11-03 11:20:33 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/81/4128118.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_4128118
loop_
_publ_author_name
'McTernan, Charlie T.'
'Ronson, Tanya K.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Post-assembly Modification of Phosphine Cages Controls Host-Guest
 Behavior.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6837
_journal_page_last               6842
_journal_paper_doi               10.1021/jacs.9b02604
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
;        
'C156 H108 Fe4 N48 O4 P4, 0.667(C39 H27 N12 O P), 4(O4 S), 16.5(H2 O), 7(C2 H3 N)'
;
_chemical_formula_sum            'C196 H180 Fe4 N63 O37.17 P4.67 S4'
_chemical_formula_weight         4508.85
_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'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   42.04600(10)
_cell_length_b                   42.04600(10)
_cell_length_c                   107.4786(4)
_cell_measurement_reflns_used    56682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.8233499305
_cell_measurement_theta_min      0.653498199632
_cell_volume                     164551.6(8)
_computing_cell_refinement
;
DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-release
;
_computing_data_collection       'Diamond GDA'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.7.1-g93fc14f4-release
pointless (Evans, P., 2006)
XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       113
_diffrn_reflns_limit_l_min       -113
_diffrn_reflns_number            201649
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        21.258
_diffrn_reflns_theta_max         21.258
_diffrn_reflns_theta_min         0.913
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.965032575515
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.052: AIMLESS, version 0.6.2 : 15/01/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.819
_exptl_crystal_description       block
_exptl_crystal_F_000             41982
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1422
_refine_ls_number_reflns         22355
_refine_ls_number_restraints     265
_refine_ls_restrained_S_all      1.309
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.1045
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3225
_refine_ls_wR_factor_ref         0.3396
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15823
_reflns_number_total             22355
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b02604_si_003.cif
_cod_data_source_block           ctm1582_sq
_cod_original_cell_volume        164551.5(10)
_cod_database_code               4128118
_shelx_shelxl_version_number     2018/3
_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   0.995
_shelx_estimated_absorpt_t_max   0.997
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 0.56045(2) 0.63929(2) 0.64433(2) 0.0807(3) Uani 1 1 d . . . . .
Fe2 Fe 0.48682(2) 0.86275(2) 0.55068(2) 0.0847(3) Uani 1 1 d . . . . .
P1 P 0.58678(4) 0.87968(4) 0.63369(2) 0.0768(4) Uani 1 1 d D . . . .
O1 O 0.57121(10) 0.89231(10) 0.64373(3) 0.0808(10) Uani 1 1 d D . . . .
N1 N 0.58871(13) 0.64458(15) 0.66004(4) 0.0858(13) Uani 1 1 d D . . . .
N2 N 0.57619(12) 0.68885(12) 0.64814(4) 0.0761(11) Uani 1 1 d D . . . .
N3 N 0.56930(12) 0.71369(12) 0.64327(4) 0.0772(11) Uani 1 1 d D . . . .
N4 N 0.59022(12) 0.74509(12) 0.64952(4) 0.0763(11) Uani 1 1 d D . . . .
N5 N 0.49811(11) 0.84658(12) 0.58718(4) 0.0767(11) Uani 1 1 d D . . . .
N6 N 0.51486(11) 0.86355(12) 0.57609(4) 0.0773(11) Uani 1 1 d D . . . .
N7 N 0.48839(11) 0.85229(11) 0.56795(4) 0.0749(11) Uani 1 1 d D . . . .
N8 N 0.43299(12) 0.82836(12) 0.55357(5) 0.0852(13) Uani 1 1 d D . . . .
N9 N 0.73703(11) 0.99908(13) 0.61916(5) 0.0843(13) Uani 1 1 d D . . . .
N10 N 0.76643(12) 0.99402(13) 0.62016(4) 0.0800(12) Uani 1 1 d D . . . .
N11 N 0.79495(11) 1.02584(13) 0.61693(4) 0.0804(12) Uani 1 1 d D . . . .
N12 N 0.84734(12) 1.08874(13) 0.61135(5) 0.0945(14) Uani 1 1 d D . . . .
C1 C 0.59375(17) 0.61799(19) 0.66528(6) 0.0987(19) Uani 1 1 d D . . . .
H1 H 0.578666 0.593114 0.662824 0.118 Uiso 1 1 calc R U . . .
C2 C 0.6205(2) 0.6269(2) 0.67408(7) 0.113(2) Uani 1 1 d D . . . .
H2 H 0.622971 0.607759 0.677803 0.135 Uiso 1 1 calc R U . . .
C3 C 0.6436(2) 0.6622(3) 0.67766(7) 0.114(2) Uani 1 1 d D . . . .
H3 H 0.662729 0.667881 0.683478 0.137 Uiso 1 1 calc R U . . .
C4 C 0.63835(18) 0.6895(2) 0.67257(6) 0.104(2) Uani 1 1 d D . . . .
H4 H 0.653517 0.714477 0.674931 0.125 Uiso 1 1 calc R U . . .
C5 C 0.61003(16) 0.67940(18) 0.66382(5) 0.0861(16) Uani 1 1 d D . . . .
C6 C 0.60157(15) 0.70491(16) 0.65773(5) 0.0796(15) Uani 1 1 d D . . . .
C7 C 0.61061(15) 0.74088(17) 0.65864(5) 0.0815(15) Uani 1 1 d D . . . .
H7 H 0.627249 0.758880 0.664295 0.098 Uiso 1 1 calc R U . . .
C8 C 0.58883(14) 0.77704(14) 0.64593(5) 0.0724(13) Uani 1 1 d D . . . .
C9 C 0.61272(16) 0.81021(16) 0.65137(5) 0.0846(15) Uani 1 1 d D . . . .
H9 H 0.629361 0.811699 0.657631 0.102 Uiso 1 1 calc R U . . .
C10 C 0.61211(15) 0.84136(16) 0.64757(5) 0.0821(15) Uani 1 1 d D . . . .
H10 H 0.628087 0.864347 0.651364 0.099 Uiso 1 1 calc R U . . .
C11 C 0.58799(14) 0.83910(15) 0.63814(5) 0.0787(14) Uani 1 1 d D . . . .
C12 C 0.56416(14) 0.80478(14) 0.63288(5) 0.0766(14) Uani 1 1 d D . . . .
H12 H 0.547663 0.802816 0.626487 0.092 Uiso 1 1 calc R U . . .
C13 C 0.56449(14) 0.77411(15) 0.63686(5) 0.0792(14) Uani 1 1 d D . . . .
H13 H 0.547932 0.750813 0.633377 0.095 Uiso 1 1 calc R U . . .
C14 C 0.56096(14) 0.86958(15) 0.61959(5) 0.0794(14) Uani 1 1 d D . . . .
C15 C 0.57747(15) 0.87570(17) 0.60794(5) 0.0869(16) Uani 1 1 d D . . . .
H15 H 0.603216 0.885240 0.607345 0.104 Uiso 1 1 calc R U . . .
C16 C 0.55669(15) 0.86800(17) 0.59723(6) 0.0878(16) Uani 1 1 d D . . . .
H16 H 0.568184 0.872342 0.589315 0.105 Uiso 1 1 calc R U . . .
C17 C 0.51907(13) 0.85395(14) 0.59802(5) 0.0715(13) Uani 1 1 d D . . . .
C18 C 0.50260(15) 0.84809(17) 0.60943(5) 0.0890(16) Uani 1 1 d D . . . .
H18 H 0.476837 0.838511 0.609976 0.107 Uiso 1 1 calc R U . . .
C19 C 0.52320(14) 0.85602(18) 0.62010(6) 0.0905(17) Uani 1 1 d D . . . .
H19 H 0.511508 0.852197 0.627961 0.109 Uiso 1 1 calc R U . . .
C20 C 0.46124(14) 0.82491(14) 0.58566(6) 0.0797(14) Uani 1 1 d D . . . .
H20 H 0.443537 0.810277 0.591748 0.096 Uiso 1 1 calc R U . . .
C21 C 0.45539(13) 0.82895(14) 0.57340(6) 0.0787(14) Uani 1 1 d D . . . .
C22 C 0.42390(14) 0.81475(14) 0.56510(6) 0.0819(15) Uani 1 1 d D . . . .
C23 C 0.38772(14) 0.78948(15) 0.56864(6) 0.0889(17) Uani 1 1 d D . . . .
H23 H 0.381922 0.781371 0.577018 0.107 Uiso 1 1 calc R U . . .
C24 C 0.36100(17) 0.77686(18) 0.55965(8) 0.105(2) Uani 1 1 d D . . . .
H24 H 0.336343 0.759363 0.561714 0.126 Uiso 1 1 calc R U . . .
C25 C 0.36998(17) 0.78960(17) 0.54765(9) 0.112(2) Uani 1 1 d D . . . .
H25 H 0.351595 0.780846 0.541382 0.134 Uiso 1 1 calc R U . . .
C26 C 0.40648(16) 0.81561(17) 0.54471(7) 0.1008(19) Uani 1 1 d D . . . .
H26 H 0.412677 0.824386 0.536413 0.121 Uiso 1 1 calc R U . . .
C27 C 0.63258(14) 0.91394(16) 0.62921(5) 0.0805(15) Uani 1 1 d D . . . .
C28 C 0.66230(15) 0.90799(16) 0.62870(6) 0.0883(16) Uani 1 1 d D . . . .
H28 H 0.659041 0.884482 0.630604 0.106 Uiso 1 1 calc R U . . .
C29 C 0.69640(15) 0.93638(16) 0.62543(6) 0.0903(17) Uani 1 1 d D . . . .
H29 H 0.716619 0.932213 0.625215 0.108 Uiso 1 1 calc R U . . .
C30 C 0.70196(14) 0.97034(15) 0.62248(6) 0.0833(15) Uani 1 1 d D . . . .
C31 C 0.67220(15) 0.97641(16) 0.62284(6) 0.0894(16) Uani 1 1 d D . . . .
H31 H 0.675382 0.999669 0.620583 0.107 Uiso 1 1 calc R U . . .
C32 C 0.63839(15) 0.94863(16) 0.62648(6) 0.0891(16) Uani 1 1 d D . . . .
H32 H 0.618544 0.953273 0.627145 0.107 Uiso 1 1 calc R U . . .
C33 C 0.74727(15) 1.03342(17) 0.61520(7) 0.0969(18) Uani 1 1 d D . . . .
H33 H 0.731940 1.043628 0.613686 0.116 Uiso 1 1 calc R U . . .
C34 C 0.78402(15) 1.04997(15) 0.61388(6) 0.0906(17) Uani 1 1 d D . . . .
C35 C 0.81412(15) 1.08684(17) 0.61002(7) 0.104(2) Uani 1 1 d D . . . .
C36 C 0.80989(19) 1.11497(18) 0.60634(9) 0.132(3) Uani 1 1 d D . . . .
H36 H 0.786073 1.112205 0.605909 0.159 Uiso 1 1 calc R U . . .
C37 C 0.84041(19) 1.14800(19) 0.60317(10) 0.141(3) Uani 1 1 d D . . . .
H37 H 0.838226 1.168172 0.600278 0.169 Uiso 1 1 calc R U . . .
C38 C 0.87421(19) 1.15036(19) 0.60440(9) 0.133(3) Uani 1 1 d D . . . .
H38 H 0.895911 1.172804 0.602525 0.160 Uiso 1 1 calc R U . . .
C39 C 0.87678(17) 1.12114(17) 0.60824(7) 0.110(2) Uani 1 1 d D . . . .
H39 H 0.900444 1.123554 0.608779 0.132 Uiso 1 1 calc R U . . .
P2 P 0.52891(4) 0.65617(4) 0.55593(2) 0.0805(4) Uani 1 1 d D . . . .
O2 O 0.50021(10) 0.62188(9) 0.54988(4) 0.0903(11) Uani 1 1 d D . . . .
N13 N 0.51153(12) 0.62469(12) 0.65138(4) 0.0806(12) Uani 1 1 d D . . . .
N14 N 0.53569(11) 0.63950(11) 0.62945(4) 0.0749(11) Uani 1 1 d D . . . .
N15 N 0.54648(12) 0.64633(12) 0.61783(4) 0.0785(12) Uani 1 1 d D . . . .
N16 N 0.51732(12) 0.64243(12) 0.61147(4) 0.0773(11) Uani 1 1 d D . . . .
N17 N 0.67720(13) 0.68443(12) 0.54050(4) 0.0855(13) Uani 1 1 d D . . . .
N18 N 0.69947(12) 0.71576(11) 0.53396(4) 0.0775(11) Uani 1 1 d D . . . .
N19 N 0.72882(12) 0.71342(12) 0.53119(4) 0.0826(12) Uani 1 1 d D . . . .
N20 N 0.78327(13) 0.70546(13) 0.52635(5) 0.0947(14) Uani 1 1 d D . . . .
N21 N 0.50298(12) 0.77925(12) 0.54183(4) 0.0795(12) Uani 1 1 d D . . . .
N22 N 0.49945(11) 0.79901(12) 0.55076(4) 0.0755(11) Uani 1 1 d D . . . .
N23 N 0.49315(12) 0.82287(12) 0.54498(4) 0.0828(12) Uani 1 1 d D . . . .
N24 N 0.48224(14) 0.86788(15) 0.53246(5) 0.1011(16) Uani 1 1 d D . . . .
C41 C 0.50161(16) 0.61826(17) 0.66351(6) 0.0905(16) Uani 1 1 d D . . . .
H41 H 0.519139 0.619983 0.669443 0.109 Uiso 1 1 calc R U . . .
C42 C 0.46692(18) 0.60928(18) 0.66757(6) 0.0990(19) Uani 1 1 d D . . . .
H42 H 0.460599 0.604037 0.676105 0.119 Uiso 1 1 calc R U . . .
C43 C 0.44151(17) 0.60797(18) 0.65915(6) 0.0956(18) Uani 1 1 d D . . . .
H43 H 0.417826 0.602405 0.661923 0.115 Uiso 1 1 calc R U . . .
C44 C 0.45055(17) 0.61478(17) 0.64662(6) 0.0940(17) Uani 1 1 d D . . . .
H44 H 0.433504 0.613947 0.640648 0.113 Uiso 1 1 calc R U . . .
C45 C 0.48615(15) 0.62298(14) 0.64322(5) 0.0794(15) Uani 1 1 d D . . . .
C46 C 0.49980(14) 0.63089(15) 0.63058(5) 0.0783(14) Uani 1 1 d D . . . .
C47 C 0.48768(15) 0.63285(15) 0.61883(5) 0.0830(15) Uani 1 1 d D . . . .
H47 H 0.464073 0.628507 0.616454 0.100 Uiso 1 1 calc R U . . .
C48 C 0.51986(14) 0.64636(14) 0.59811(5) 0.0776(14) Uani 1 1 d D . . . .
C49 C 0.48901(16) 0.62992(17) 0.59089(5) 0.0929(17) Uani 1 1 d D . . . .
H49 H 0.465406 0.616192 0.594579 0.111 Uiso 1 1 calc R U . . .
C50 C 0.49275(15) 0.63358(17) 0.57830(6) 0.0948(18) Uani 1 1 d D . . . .
H50 H 0.471339 0.622567 0.573251 0.114 Uiso 1 1 calc R U . . .
C51 C 0.52661(14) 0.65275(14) 0.57266(5) 0.0767(14) Uani 1 1 d D . . . .
C52 C 0.55722(16) 0.66903(18) 0.58023(5) 0.0990(19) Uani 1 1 d D . . . .
H52 H 0.580919 0.682277 0.576578 0.119 Uiso 1 1 calc R U . . .
C53 C 0.55402(17) 0.66641(18) 0.59284(6) 0.105(2) Uani 1 1 d D . . . .
H53 H 0.575253 0.678352 0.597950 0.126 Uiso 1 1 calc R U . . .
C54 C 0.57400(13) 0.66637(13) 0.55146(5) 0.0785(14) Uani 1 1 d D . . . .
C55 C 0.6040(2) 0.7013(2) 0.55123(10) 0.077(2) Uiso 0.599(8) 1 d D U P A 1
H55 H 0.601092 0.721597 0.553451 0.092 Uiso 0.599(8) 1 calc R U P A 1
C56 C 0.6382(2) 0.7074(2) 0.54783(10) 0.077(2) Uiso 0.599(8) 1 d D U P A 1
H56 H 0.658784 0.731526 0.547971 0.093 Uiso 0.599(8) 1 calc R U P A 1
C57 C 0.64240(13) 0.67823(13) 0.54424(5) 0.0828(15) Uani 1 1 d D . . . .
C58 C 0.6118(2) 0.6425(2) 0.54425(11) 0.095(3) Uiso 0.599(8) 1 d D U P A 1
H58 H 0.614378 0.622390 0.541503 0.114 Uiso 0.599(8) 1 calc R U P A 1
C59 C 0.5782(2) 0.6366(2) 0.54824(11) 0.090(3) Uiso 0.599(8) 1 d D U P A 1
H59 H 0.557874 0.612323 0.548801 0.108 Uiso 0.599(8) 1 calc R U P A 1
C60 C 0.69324(18) 0.66361(17) 0.54162(7) 0.102(2) Uani 1 1 d D . . . .
H60 H 0.683555 0.640719 0.545802 0.122 Uiso 1 1 calc R U . . .
C61 C 0.72586(16) 0.68185(15) 0.53561(6) 0.0917(17) Uani 1 1 d D . . . .
C62 C 0.75759(18) 0.67763(17) 0.53290(7) 0.103(2) Uani 1 1 d D . . . .
C63 C 0.7603(2) 0.6474(2) 0.53680(9) 0.146(3) Uani 1 1 d D . . . .
H63 H 0.741242 0.627759 0.541364 0.175 Uiso 1 1 calc R U . . .
C64 C 0.7924(3) 0.6474(2) 0.53366(11) 0.166(4) Uani 1 1 d D . . . .
H64 H 0.796002 0.627728 0.536183 0.199 Uiso 1 1 calc R U . . .
C65 C 0.8191(2) 0.6762(2) 0.52685(9) 0.142(3) Uani 1 1 d D . . . .
H65 H 0.840795 0.676134 0.524524 0.171 Uiso 1 1 calc R U . . .
C66 C 0.81450(19) 0.70458(19) 0.52348(7) 0.111(2) Uani 1 1 d D . . . .
H66 H 0.833483 0.724471 0.518980 0.133 Uiso 1 1 calc R U . . .
C67 C 0.52381(14) 0.69495(13) 0.55206(5) 0.0773(14) Uani 1 1 d D . . . .
C68 C 0.52879(15) 0.72205(16) 0.56038(5) 0.0821(15) Uani 1 1 d D . . . .
H68 H 0.536835 0.721425 0.568583 0.098 Uiso 1 1 calc R U . . .
C69 C 0.52236(16) 0.75006(16) 0.55707(5) 0.0854(15) Uani 1 1 d D . . . .
H69 H 0.525843 0.768429 0.562934 0.102 Uiso 1 1 calc R U . . .
C70 C 0.51079(14) 0.75106(14) 0.54512(5) 0.0763(14) Uani 1 1 d D . . . .
C71 C 0.50510(19) 0.72426(18) 0.53668(6) 0.1009(19) Uani 1 1 d D . . . .
H71 H 0.496535 0.724777 0.528543 0.121 Uiso 1 1 calc R U . . .
C72 C 0.51183(19) 0.69669(16) 0.54005(6) 0.0993(19) Uani 1 1 d D . . . .
H72 H 0.508297 0.678443 0.534121 0.119 Uiso 1 1 calc R U . . .
C73 C 0.49863(17) 0.79000(18) 0.53032(6) 0.0967(18) Uani 1 1 d D . . . .
H73 H 0.499526 0.779892 0.522514 0.116 Uiso 1 1 calc R U . . .
C74 C 0.49279(17) 0.81817(17) 0.53249(6) 0.0920(17) Uani 1 1 d D . . . .
C75 C 0.48695(19) 0.84433(19) 0.52521(6) 0.105(2) Uani 1 1 d D . . . .
C76 C 0.4852(2) 0.8444(3) 0.51249(7) 0.142(3) Uani 1 1 d D . . . .
H76 H 0.487140 0.826287 0.507804 0.170 Uiso 1 1 calc R U . . .
C77 C 0.4806(3) 0.8710(3) 0.50646(9) 0.154(4) Uani 1 1 d D . . . .
H77 H 0.480679 0.872573 0.497641 0.185 Uiso 1 1 calc R U . . .
C78 C 0.4760(3) 0.8950(3) 0.51396(10) 0.162(4) Uani 1 1 d D . . . .
H78 H 0.472525 0.913556 0.510244 0.194 Uiso 1 1 calc R U . . .
C79 C 0.4764(2) 0.8927(2) 0.52658(7) 0.119(2) Uani 1 1 d D . . . .
H79 H 0.472342 0.909197 0.531427 0.143 Uiso 1 1 calc R U . . .
C55' C 0.5968(3) 0.6969(3) 0.54445(14) 0.079(3) Uiso 0.401(8) 1 d D U P A 2
H55' H 0.589323 0.713983 0.542166 0.095 Uiso 0.401(8) 1 calc R U P A 2
C56' C 0.6309(3) 0.7023(3) 0.54077(14) 0.077(3) Uiso 0.401(8) 1 d D U P A 2
H56' H 0.646398 0.723000 0.535775 0.093 Uiso 0.401(8) 1 calc R U P A 2
C58' C 0.6217(4) 0.6491(4) 0.55194(16) 0.100(4) Uiso 0.401(8) 1 d D U P A 2
H58' H 0.630302 0.633340 0.554721 0.120 Uiso 0.401(8) 1 calc R U P A 2
C59' C 0.5873(3) 0.6436(4) 0.55554(15) 0.088(4) Uiso 0.401(8) 1 d D U P A 2
H59' H 0.572506 0.623723 0.560946 0.106 Uiso 0.401(8) 1 calc R U P A 2
P3 P 0.333333 0.666667 0.57123(3) 0.1205(11) Uani 1 3 d S T P . .
O3 O 0.333333 0.666667 0.55705(8) 0.154(4) Uani 1 3 d S T P . .
N25 N 0.48888(16) 0.74277(14) 0.58952(5) 0.0951(15) Uani 1 1 d . . . . .
N26 N 0.51126(19) 0.77777(15) 0.58509(5) 0.1031(16) Uani 1 1 d . . . . .
N27 N 0.54332(19) 0.78838(15) 0.58995(5) 0.1056(16) Uani 1 1 d . . . . .
N28 N 0.57263(16) 0.73714(15) 0.60979(5) 0.1022(16) Uani 1 1 d . . . . .
C81 C 0.6025(2) 0.7420(2) 0.61621(7) 0.112(2) Uani 1 1 d . . . . .
H81 H 0.601624 0.721155 0.620002 0.134 Uiso 1 1 calc R U . . .
C82 C 0.6343(2) 0.7758(2) 0.61752(8) 0.121(2) Uani 1 1 d . . . . .
H82 H 0.654525 0.778102 0.622203 0.145 Uiso 1 1 calc R U . . .
C83 C 0.6357(2) 0.8063(2) 0.61175(8) 0.123(2) Uani 1 1 d . . . . .
H83 H 0.657260 0.829749 0.612260 0.147 Uiso 1 1 calc R U . . .
C84 C 0.6060(2) 0.8021(2) 0.60542(8) 0.116(2) Uani 1 1 d . . . . .
H84 H 0.606037 0.822718 0.601737 0.139 Uiso 1 1 calc R U . . .
C85 C 0.57499(19) 0.76689(19) 0.60440(6) 0.0973(18) Uani 1 1 d . . . . .
C86 C 0.5426(2) 0.76113(18) 0.59740(6) 0.0969(18) Uani 1 1 d . . . . .
C87 C 0.5068(2) 0.73204(18) 0.59725(7) 0.0979(19) Uani 1 1 d . . . . .
H87 H 0.497149 0.709473 0.601637 0.117 Uiso 1 1 calc R U . . .
C88 C 0.45093(18) 0.72372(17) 0.58534(6) 0.0912(17) Uani 1 1 d . . . . .
C89 C 0.4260(2) 0.69346(17) 0.59186(6) 0.0992(18) Uani 1 1 d . . . . .
H89 H 0.432933 0.684616 0.598885 0.119 Uiso 1 1 calc R U . . .
C90 C 0.3889(2) 0.6759(2) 0.58748(7) 0.118(2) Uani 1 1 d . . . . .
H90 H 0.370674 0.655108 0.591843 0.141 Uiso 1 1 calc R U . . .
C91 C 0.3788(2) 0.6881(2) 0.57723(7) 0.1037(19) Uani 1 1 d . . . . .
C92 C 0.4062(2) 0.7188(2) 0.57104(7) 0.107(2) Uani 1 1 d . . . . .
H92 H 0.399712 0.727597 0.563879 0.129 Uiso 1 1 calc R U . . .
C93 C 0.4419(2) 0.73679(19) 0.57493(7) 0.1016(19) Uani 1 1 d . . . . .
H93 H 0.460058 0.757699 0.570583 0.122 Uiso 1 1 calc R U . . .
S1A S 0.39380(5) 0.78107(5) 0.61412(2) 0.1014(5) Uani 1 1 d D . . . .
O1A O 0.41749(16) 0.8071(2) 0.62319(6) 0.162(2) Uani 1 1 d D . . . .
O2A O 0.35849(15) 0.75935(19) 0.61991(6) 0.175(3) Uani 1 1 d D . . . .
O3A O 0.3894(2) 0.79938(18) 0.60386(6) 0.174(3) Uani 1 1 d D . . . .
O4A O 0.40873(16) 0.75955(17) 0.60929(6) 0.151(2) Uani 1 1 d D . . . .
N1S N 0.6689(5) 0.8891(7) 0.5735(2) 0.239(10) Uiso 0.5 1 d D . P B 1
C1S C 0.6367(6) 0.8697(7) 0.5717(3) 0.213(11) Uiso 0.5 1 d D . P B 1
C2S C 0.5990(4) 0.8453(4) 0.56785(13) 0.106(4) Uiso 0.5 1 d D . P B 1
H2S1 H 0.598591 0.829046 0.561241 0.158 Uiso 0.5 1 calc R U P B 1
H2S2 H 0.588443 0.859911 0.564736 0.158 Uiso 0.5 1 calc R U P B 1
H2S3 H 0.584613 0.830533 0.574963 0.158 Uiso 0.5 1 calc R U P B 1
N2S N 0.6153(4) 0.7717(5) 0.57176(15) 0.157(5) Uiso 0.5 1 d D U P . .
C3S C 0.6364(7) 0.7691(9) 0.5783(3) 0.144(7) Uiso 0.3 1 d D U P C 1
C4S C 0.666667 0.7672(7) 0.583333 0.198(8) Uiso 0.6 2 d DS U P C 1
C3A C 0.6103(11) 0.7963(9) 0.5690(4) 0.127(8) Uiso 0.2 1 d D U P C 2
C4A C 0.6054(11) 0.8279(8) 0.5684(4) 0.121(10) Uiso 0.2 1 d D U P C 2
N3S N 0.5542(3) 0.5292(3) 0.67086(12) 0.103(4) Uani 0.5 1 d D . P . .
C5S C 0.5780(5) 0.5256(4) 0.67486(14) 0.168(11) Uani 0.5 1 d D . P . .
C6S C 0.6072(4) 0.5189(5) 0.68010(15) 0.126(5) Uani 0.5 1 d D . P . .
H6S1 H 0.623767 0.539691 0.685355 0.189 Uiso 0.5 1 calc R U P . .
H6S2 H 0.621124 0.516223 0.673279 0.189 Uiso 0.5 1 calc R U P . .
H6S3 H 0.595707 0.496374 0.685100 0.189 Uiso 0.5 1 calc R U P . .
N4S N 0.6759(7) 0.5923(6) 0.5151(2) 0.220(9) Uiso 0.5 1 d D . P D 1
N4A N 0.6316(8) 0.6509(7) 0.5140(3) 0.256(12) Uiso 0.5 1 d D . P E 2
C7S C 0.6575(5) 0.6073(5) 0.51511(16) 0.236(6) Uiso 1 1 d D . . . .
C8S C 0.6436(4) 0.6312(4) 0.51570(12) 0.182(4) Uiso 1 1 d D . . . .
N6S N 0.5373(4) 0.4805(3) 0.70639(15) 0.130(5) Uani 0.5 1 d D . P . .
C11S C 0.5222(5) 0.4633(4) 0.69872(12) 0.101(5) Uani 0.5 1 d D . P . .
C12S C 0.4955(6) 0.4368(5) 0.68976(17) 0.186(9) Uani 0.5 1 d D . P . .
H12A H 0.484525 0.411939 0.693196 0.279 Uiso 0.5 1 calc R U P . .
H12B H 0.507983 0.438057 0.681933 0.279 Uiso 0.5 1 calc R U P . .
H12C H 0.476123 0.442858 0.688212 0.279 Uiso 0.5 1 calc R U P . .
N7S N 0.4781(4) 0.9105(4) 0.58917(13) 0.125(4) Uani 0.5 1 d D U P . .
C13S C 0.5082(5) 0.9296(6) 0.5918(2) 0.170(8) Uani 0.5 1 d D U P . .
C14S C 0.5502(5) 0.9493(5) 0.5893(2) 0.182(8) Uani 0.5 1 d D U P . .
H14A H 0.552779 0.933188 0.583589 0.274 Uiso 0.5 1 d R U P . .
H14B H 0.564563 0.952453 0.596607 0.274 Uiso 0.5 1 d R U P . .
H14C H 0.558623 0.972760 0.585390 0.274 Uiso 0.5 1 d R U P . .
O1W O 0.90139(17) 0.75513(19) 0.51613(6) 0.157(2) Uani 1 1 d . . . . .
O2W O 0.5751(5) 0.5642(5) 0.5682(2) 0.142(7) Uani 0.25 1 d . U P . .
O3W O 0.7014(9) 1.0802(10) 0.6155(3) 0.162(11) Uani 0.2 1 d . U P F 1
O3W' O 0.6966(9) 1.0667(9) 0.6062(3) 0.183(11) Uani 0.25 1 d . U P G 2
O4W O 0.45710(19) 0.8871(2) 0.62549(7) 0.184(3) Uani 1 1 d . . . . .
O5W O 0.2813(6) 0.6864(6) 0.53929(14) 0.151(7) Uani 0.3 1 d . . P H 1
O6W O 0.5292(7) 0.6948(7) 0.5065(2) 0.165(9) Uani 0.25 1 d . U P . .
O7W O 0.6877(3) 0.8008(3) 0.67282(10) 0.191(4) Uani 0.75 1 d . . P . .
O8W O 0.2415(6) 0.6436(7) 0.5229(2) 0.142(8) Uani 0.25 1 d . . P I 2
O9W O 0.47229(17) 0.76204(18) 0.62134(7) 0.163(2) Uani 1 1 d . . . . .
O10W O 0.55100(17) 0.94473(18) 0.63948(7) 0.158(2) Uani 1 1 d . . . . .
O11W O 0.4563(2) 0.7968(2) 0.64200(7) 0.188(3) Uani 1 1 d . . . . .
O12W O 0.47299(19) 0.69932(17) 0.62669(7) 0.171(2) Uani 1 1 d . . . . .
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'
P P 0.0987 0.0902 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1203 0.1179 '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'
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
N2 Fe1 N14 93.86(18) . .
N2 Fe1 N19 93.36(19) . 18_655
N14 Fe1 N19 92.31(19) . 18_655
N2 Fe1 N13 89.76(18) . .
N14 Fe1 N13 80.66(19) . .
N19 Fe1 N13 172.5(2) 18_655 .
N2 Fe1 N20 173.3(2) . 18_655
N14 Fe1 N20 89.6(2) . 18_655
N19 Fe1 N20 80.8(2) 18_655 18_655
N13 Fe1 N20 96.45(19) . 18_655
N2 Fe1 N1 80.5(2) . .
N14 Fe1 N1 174.2(2) . .
N19 Fe1 N1 87.02(19) 18_655 .
N13 Fe1 N1 100.24(19) . .
N20 Fe1 N1 95.9(2) 18_655 .
N7 Fe2 N11 94.09(18) . 18_655
N7 Fe2 N23 94.16(19) . .
N11 Fe2 N23 93.0(2) 18_655 .
N7 Fe2 N12 89.8(2) . 18_655
N11 Fe2 N12 80.6(2) 18_655 18_655
N23 Fe2 N12 172.7(2) . 18_655
N7 Fe2 N24 173.9(2) . .
N11 Fe2 N24 89.9(2) 18_655 .
N23 Fe2 N24 81.1(2) . .
N12 Fe2 N24 95.4(2) 18_655 .
N7 Fe2 N8 80.81(19) . .
N11 Fe2 N8 173.7(2) 18_655 .
N23 Fe2 N8 91.08(19) . .
N12 Fe2 N8 95.60(19) 18_655 .
N24 Fe2 N8 95.5(2) . .
O1 P1 C14 112.1(2) . .
O1 P1 C11 111.8(2) . .
C14 P1 C11 107.6(3) . .
O1 P1 C27 113.1(2) . .
C14 P1 C27 104.1(3) . .
C11 P1 C27 107.7(3) . .
C5 N1 C1 118.5(5) . .
C5 N1 Fe1 114.2(3) . .
C1 N1 Fe1 125.7(5) . .
N3 N2 C6 109.1(4) . .
N3 N2 Fe1 133.7(4) . .
C6 N2 Fe1 117.2(3) . .
N2 N3 N4 106.5(4) . .
N3 N4 C7 112.0(4) . .
N3 N4 C8 118.4(4) . .
C7 N4 C8 129.6(5) . .
C20 N5 N6 111.0(4) . .
C20 N5 C17 129.0(5) . .
N6 N5 C17 120.0(4) . .
N7 N6 N5 105.5(4) . .
N6 N7 C21 110.4(4) . .
N6 N7 Fe2 133.4(3) . .
C21 N7 Fe2 116.1(4) . .
C22 N8 C26 118.6(5) . .
C22 N8 Fe2 115.4(3) . .
C26 N8 Fe2 125.6(5) . .
C33 N9 N10 111.3(4) . .
C33 N9 C30 129.3(5) . .
N10 N9 C30 119.3(5) . .
N11 N10 N9 104.9(4) . .
N10 N11 C34 110.4(4) . .
N10 N11 Fe2 132.3(4) . 18_655
C34 N11 Fe2 117.3(4) . 18_655
C39 N12 C35 115.4(5) . .
C39 N12 Fe2 127.5(4) . 18_655
C35 N12 Fe2 116.8(4) . 18_655
N1 C1 C2 120.4(7) . .
N1 C1 H1 119.8 . .
C2 C1 H1 119.8 . .
C3 C2 C1 122.3(7) . .
C3 C2 H2 118.8 . .
C1 C2 H2 118.8 . .
C2 C3 C4 118.0(7) . .
C2 C3 H3 121.0 . .
C4 C3 H3 121.0 . .
C3 C4 C5 118.3(7) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
N1 C5 C4 122.4(6) . .
N1 C5 C6 113.2(5) . .
C4 C5 C6 124.3(6) . .
C7 C6 N2 108.1(4) . .
C7 C6 C5 138.9(6) . .
N2 C6 C5 112.9(5) . .
C6 C7 N4 104.3(5) . .
C6 C7 H7 127.9 . .
N4 C7 H7 127.9 . .
C13 C8 C9 121.7(5) . .
C13 C8 N4 119.1(5) . .
C9 C8 N4 119.1(5) . .
C8 C9 C10 118.9(5) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
C9 C10 C11 120.2(5) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C12 C11 C10 118.8(5) . .
C12 C11 P1 121.7(4) . .
C10 C11 P1 119.4(4) . .
C13 C12 C11 120.4(5) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C8 119.8(5) . .
C12 C13 H13 120.1 . .
C8 C13 H13 120.1 . .
C15 C14 C19 118.1(5) . .
C15 C14 P1 122.1(4) . .
C19 C14 P1 119.8(4) . .
C16 C15 C14 120.5(5) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 120.1(5) . .
C15 C16 H16 120.0 . .
C17 C16 H16 119.9 . .
C18 C17 C16 119.9(5) . .
C18 C17 N5 120.0(5) . .
C16 C17 N5 120.1(5) . .
C17 C18 C19 120.2(5) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C18 C19 C14 121.2(5) . .
C18 C19 H19 119.4 . .
C14 C19 H19 119.4 . .
N5 C20 C21 104.4(5) . .
N5 C20 H20 127.8 . .
C21 C20 H20 127.8 . .
C20 C21 N7 108.7(4) . .
C20 C21 C22 136.4(5) . .
N7 C21 C22 114.9(5) . .
N8 C22 C23 123.0(5) . .
N8 C22 C21 112.7(5) . .
C23 C22 C21 124.3(6) . .
C24 C23 C22 118.0(6) . .
C24 C23 H23 121.0 . .
C22 C23 H23 121.0 . .
C23 C24 C25 119.9(6) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C24 C25 C26 119.7(6) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
N8 C26 C25 120.8(7) . .
N8 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C32 C27 C28 118.6(5) . .
C32 C27 P1 117.0(4) . .
C28 C27 P1 124.3(5) . .
C29 C28 C27 119.6(5) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C30 C29 C28 121.8(5) . .
C30 C29 H29 119.1 . .
C28 C29 H29 119.1 . .
C29 C30 C31 119.0(5) . .
C29 C30 N9 121.0(5) . .
C31 C30 N9 120.0(5) . .
C32 C31 C30 119.6(5) . .
C32 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
C31 C32 C27 121.3(5) . .
C31 C32 H32 119.3 . .
C27 C32 H32 119.3 . .
C34 C33 N9 104.8(5) . .
C34 C33 H33 127.6 . .
N9 C33 H33 127.6 . .
N11 C34 C33 108.7(5) . .
N11 C34 C35 114.8(5) . .
C33 C34 C35 136.5(6) . .
C36 C35 N12 124.2(6) . .
C36 C35 C34 125.6(6) . .
N12 C35 C34 110.1(5) . .
C35 C36 C37 119.6(7) . .
C35 C36 H36 120.2 . .
C37 C36 H36 120.2 . .
C38 C37 C36 117.0(7) . .
C38 C37 H37 121.5 . .
C36 C37 H37 121.5 . .
C39 C38 C37 120.8(7) . .
C39 C38 H38 119.6 . .
C37 C38 H38 119.6 . .
N12 C39 C38 123.0(6) . .
N12 C39 H39 118.5 . .
C38 C39 H39 118.5 . .
O2 P2 C54 111.3(2) . .
O2 P2 C67 111.8(3) . .
C54 P2 C67 108.3(2) . .
O2 P2 C51 111.9(2) . .
C54 P2 C51 107.2(3) . .
C67 P2 C51 106.1(2) . .
C41 N13 C45 117.2(5) . .
C41 N13 Fe1 126.8(4) . .
C45 N13 Fe1 115.9(3) . .
N15 N14 C46 110.9(4) . .
N15 N14 Fe1 132.0(3) . .
C46 N14 Fe1 117.1(3) . .
N14 N15 N16 105.3(4) . .
N15 N16 C47 112.8(4) . .
N15 N16 C48 118.9(4) . .
C47 N16 C48 128.2(5) . .
C60 N17 N18 110.3(4) . .
C60 N17 C57 131.5(5) . .
N18 N17 C57 118.1(4) . .
N19 N18 N17 105.0(4) . .
N18 N19 C61 111.3(4) . .
N18 N19 Fe1 132.2(4) . 18_655
C61 N19 Fe1 116.6(4) . 18_655
C62 N20 C66 117.7(5) . .
C62 N20 Fe1 115.8(4) . 18_655
C66 N20 Fe1 126.5(4) . 18_655
N22 N21 C73 112.0(5) . .
N22 N21 C70 119.2(4) . .
C73 N21 C70 128.8(5) . .
N23 N22 N21 105.4(4) . .
N22 N23 C74 110.3(5) . .
N22 N23 Fe2 133.1(4) . .
C74 N23 Fe2 116.5(4) . .
C79 N24 C75 116.7(6) . .
C79 N24 Fe2 127.8(6) . .
C75 N24 Fe2 115.5(4) . .
N13 C41 C42 122.5(6) . .
N13 C41 H41 118.8 . .
C42 C41 H41 118.8 . .
C43 C42 C41 119.6(6) . .
C43 C42 H42 120.2 . .
C41 C42 H42 120.2 . .
C42 C43 C44 120.0(6) . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C43 C44 C45 116.8(6) . .
C43 C44 H44 121.6 . .
C45 C44 H44 121.6 . .
N13 C45 C44 123.9(5) . .
N13 C45 C46 112.6(5) . .
C44 C45 C46 123.5(5) . .
N14 C46 C47 107.1(4) . .
N14 C46 C45 113.7(5) . .
C47 C46 C45 139.2(5) . .
N16 C47 C46 103.9(5) . .
N16 C47 H47 128.1 . .
C46 C47 H47 128.1 . .
C49 C48 C53 120.9(5) . .
C49 C48 N16 120.7(5) . .
C53 C48 N16 118.4(5) . .
C50 C49 C48 118.7(5) . .
C50 C49 H49 120.6 . .
C48 C49 H49 120.6 . .
C49 C50 C51 122.0(6) . .
C49 C50 H50 119.0 . .
C51 C50 H50 119.0 . .
C50 C51 C52 117.8(5) . .
C50 C51 P2 119.0(4) . .
C52 C51 P2 123.3(4) . .
C53 C52 C51 121.1(5) . .
C53 C52 H52 119.4 . .
C51 C52 H52 119.4 . .
C52 C53 C48 119.4(6) . .
C52 C53 H53 120.3 . .
C48 C53 H53 120.3 . .
C55 C54 C59 119.7(6) . .
C55' C54 C59' 118.5(7) . .
C55 C54 P2 123.8(5) . .
C55' C54 P2 122.1(6) . .
C59 C54 P2 116.5(4) . .
C59' C54 P2 119.4(6) . .
C56 C55 C54 121.0(7) . .
C56 C55 H55 119.5 . .
C54 C55 H55 119.5 . .
C57 C56 C55 119.8(7) . .
C57 C56 H56 120.1 . .
C55 C56 H56 120.1 . .
C58' C57 C56' 121.4(7) . .
C56 C57 C58 119.6(6) . .
C58' C57 N17 118.4(7) . .
C56' C57 N17 120.1(6) . .
C56 C57 N17 119.9(5) . .
C58 C57 N17 120.5(5) . .
C59 C58 C57 120.0(7) . .
C59 C58 H58 120.0 . .
C57 C58 H58 120.0 . .
C58 C59 C54 119.7(7) . .
C58 C59 H59 120.1 . .
C54 C59 H59 120.1 . .
N17 C60 C61 106.4(5) . .
N17 C60 H60 126.8 . .
C61 C60 H60 126.8 . .
C60 C61 N19 107.0(5) . .
C60 C61 C62 139.0(6) . .
N19 C61 C62 114.0(5) . .
N20 C62 C63 124.0(6) . .
N20 C62 C61 112.8(5) . .
C63 C62 C61 123.2(6) . .
C64 C63 C62 116.6(7) . .
C64 C63 H63 121.7 . .
C62 C63 H63 121.7 . .
C65 C64 C63 119.3(7) . .
C65 C64 H64 120.3 . .
C63 C64 H64 120.3 . .
C66 C65 C64 120.6(7) . .
C66 C65 H65 119.7 . .
C64 C65 H65 119.7 . .
C65 C66 N20 121.7(7) . .
C65 C66 H66 119.1 . .
N20 C66 H66 119.1 . .
C68 C67 C72 117.6(5) . .
C68 C67 P2 124.2(4) . .
C72 C67 P2 118.0(4) . .
C67 C68 C69 121.6(5) . .
C67 C68 H68 119.2 . .
C69 C68 H68 119.2 . .
C68 C69 C70 119.2(5) . .
C68 C69 H69 120.4 . .
C70 C69 H69 120.4 . .
C71 C70 C69 120.6(5) . .
C71 C70 N21 120.2(5) . .
C69 C70 N21 119.1(5) . .
C70 C71 C72 119.7(6) . .
C70 C71 H71 120.2 . .
C72 C71 H71 120.2 . .
C71 C72 C67 121.2(5) . .
C71 C72 H72 119.4 . .
C67 C72 H72 119.4 . .
C74 C73 N21 104.4(6) . .
C74 C73 H73 127.8 . .
N21 C73 H73 127.8 . .
C73 C74 N23 107.8(5) . .
C73 C74 C75 137.8(6) . .
N23 C74 C75 114.4(6) . .
N24 C75 C76 123.1(7) . .
N24 C75 C74 112.5(6) . .
C76 C75 C74 124.3(8) . .
C75 C76 C77 119.9(9) . .
C75 C76 H76 120.1 . .
C77 C76 H76 120.1 . .
C78 C77 C76 116.4(9) . .
C78 C77 H77 121.8 . .
C76 C77 H77 121.8 . .
C79 C78 C77 121.2(8) . .
C79 C78 H78 119.4 . .
C77 C78 H78 119.4 . .
N24 C79 C78 122.6(8) . .
N24 C79 H79 118.7 . .
C78 C79 H79 118.7 . .
C54 C55' C56' 119.3(9) . .
C54 C55' H55' 120.4 . .
C56' C55' H55' 120.4 . .
C57 C56' C55' 121.0(9) . .
C57 C56' H56' 119.5 . .
C55' C56' H56' 119.5 . .
C57 C58' C59' 117.3(10) . .
C57 C58' H58' 121.3 . .
C59' C58' H58' 121.3 . .
C58' C59' C54 122.2(10) . .
C58' C59' H59' 118.9 . .
C54 C59' H59' 118.9 . .
O3 P3 C91 111.3(3) . .
O3 P3 C91 111.3(3) . 2_665
C91 P3 C91 107.6(3) . 2_665
O3 P3 C91 111.3(3) . 3_565
C91 P3 C91 107.6(3) . 3_565
C91 P3 C91 107.6(3) 2_665 3_565
C87 N25 N26 112.0(6) . .
C87 N25 C88 130.7(6) . .
N26 N25 C88 117.3(6) . .
N27 N26 N25 105.4(5) . .
N26 N27 C86 111.0(6) . .
C85 N28 C81 116.7(6) . .
N28 C81 C82 123.5(7) . .
N28 C81 H81 118.3 . .
C82 C81 H81 118.3 . .
C81 C82 C83 118.1(8) . .
C81 C82 H82 121.0 . .
C83 C82 H82 121.0 . .
C84 C83 C82 119.4(8) . .
C84 C83 H83 120.3 . .
C82 C83 H83 120.3 . .
C83 C84 C85 119.0(7) . .
C83 C84 H84 120.5 . .
C85 C84 H84 120.5 . .
N28 C85 C84 123.3(7) . .
N28 C85 C86 116.1(6) . .
C84 C85 C86 120.6(7) . .
C87 C86 N27 106.8(7) . .
C87 C86 C85 131.3(6) . .
N27 C86 C85 121.7(6) . .
N25 C87 C86 104.8(6) . .
N25 C87 H87 127.6 . .
C86 C87 H87 127.6 . .
C89 C88 C93 123.3(7) . .
C89 C88 N25 118.3(6) . .
C93 C88 N25 118.4(6) . .
C88 C89 C90 116.2(7) . .
C88 C89 H89 121.9 . .
C90 C89 H89 121.9 . .
C91 C90 C89 122.3(7) . .
C91 C90 H90 118.9 . .
C89 C90 H90 118.9 . .
C90 C91 C92 117.6(7) . .
C90 C91 P3 124.0(6) . .
C92 C91 P3 118.4(6) . .
C93 C92 C91 122.4(7) . .
C93 C92 H92 118.8 . .
C91 C92 H92 118.8 . .
C92 C93 C88 118.2(7) . .
C92 C93 H93 120.9 . .
C88 C93 H93 120.9 . .
O3A S1A O1A 110.3(4) . .
O3A S1A O4A 106.3(4) . .
O1A S1A O4A 111.9(4) . .
O3A S1A O2A 108.0(4) . .
O1A S1A O2A 107.1(4) . .
O4A S1A O2A 113.3(4) . .
N1S C1S C2S 172(3) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
N2S C3S C4S 166(3) . .
C3S C4S C3S 119(3) 18_655 .
N2S C3A C4A 168(4) . .
N3S C5S C6S 177.1(18) . .
C5S C6S H6S1 109.5 . .
C5S C6S H6S2 109.5 . .
H6S1 C6S H6S2 109.5 . .
C5S C6S H6S3 109.5 . .
H6S1 C6S H6S3 109.5 . .
H6S2 C6S H6S3 109.5 . .
N4S C7S C8S 168(2) . .
N4A C8S C7S 168(2) . .
N6S C11S C12S 169(2) . .
C11S C12S H12A 109.5 . .
C11S C12S H12B 109.5 . .
H12A C12S H12B 109.5 . .
C11S C12S H12C 109.5 . .
H12A C12S H12C 109.5 . .
H12B C12S H12C 109.5 . .
N7S C13S C14S 153(2) . .
C13S C14S H14A 103.5 . .
C13S C14S H14B 113.6 . .
H14A C14S H14B 109.5 . .
C13S C14S H14C 111.2 . .
H14A C14S H14C 109.5 . .
H14B C14S H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.889(5) .
Fe1 N14 1.911(4) .
Fe1 N19 1.914(4) 18_655
Fe1 N13 1.980(4) .
Fe1 N20 1.987(5) 18_655
Fe1 N1 2.011(5) .
Fe2 N7 1.917(4) .
Fe2 N11 1.918(4) 18_655
Fe2 N23 1.924(5) .
Fe2 N12 1.987(5) 18_655
Fe2 N24 1.990(5) .
Fe2 N8 2.010(5) .
P1 O1 1.491(4) .
P1 C14 1.787(5) .
P1 C11 1.797(5) .
P1 C27 1.801(6) .
N1 C5 1.342(7) .
N1 C1 1.360(7) .
N2 N3 1.323(5) .
N2 C6 1.392(7) .
N3 N4 1.344(6) .
N4 C7 1.371(6) .
N4 C8 1.427(6) .
N5 C20 1.359(6) .
N5 N6 1.386(6) .
N5 C17 1.399(6) .
N6 N7 1.304(5) .
N7 C21 1.367(6) .
N8 C22 1.337(7) .
N8 C26 1.357(7) .
N9 C33 1.353(7) .
N9 N10 1.360(6) .
N9 C30 1.407(7) .
N10 N11 1.321(6) .
N11 C34 1.347(7) .
N12 C39 1.346(8) .
N12 C35 1.366(7) .
C1 C2 1.370(9) .
C1 H1 0.9500 .
C2 C3 1.361(10) .
C2 H2 0.9500 .
C3 C4 1.388(9) .
C3 H3 0.9500 .
C4 C5 1.405(8) .
C4 H4 0.9500 .
C5 C6 1.445(7) .
C6 C7 1.366(7) .
C7 H7 0.9500 .
C8 C13 1.373(7) .
C8 C9 1.377(7) .
C9 C10 1.384(7) .
C9 H9 0.9500 .
C10 C11 1.403(7) .
C10 H10 0.9500 .
C11 C12 1.400(7) .
C12 C13 1.365(7) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.392(7) .
C14 C19 1.394(7) .
C15 C16 1.382(7) .
C15 H15 0.9500 .
C16 C17 1.387(7) .
C16 H16 0.9500 .
C17 C18 1.369(7) .
C18 C19 1.374(7) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.367(7) .
C20 H20 0.9500 .
C21 C22 1.454(7) .
C22 C23 1.404(7) .
C23 C24 1.371(8) .
C23 H23 0.9500 .
C24 C25 1.375(9) .
C24 H24 0.9500 .
C25 C26 1.405(9) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C32 1.385(7) .
C27 C28 1.392(7) .
C28 C29 1.376(8) .
C28 H28 0.9500 .
C29 C30 1.364(7) .
C29 H29 0.9500 .
C30 C31 1.397(7) .
C31 C32 1.370(7) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.348(7) .
C33 H33 0.9500 .
C34 C35 1.488(8) .
C35 C36 1.341(9) .
C36 C37 1.382(9) .
C36 H36 0.9500 .
C37 C38 1.381(9) .
C37 H37 0.9500 .
C38 C39 1.351(9) .
C38 H38 0.9500 .
C39 H39 0.9500 .
P2 O2 1.489(4) .
P2 C54 1.788(5) .
P2 C67 1.796(5) .
P2 C51 1.803(5) .
N13 C41 1.354(7) .
N13 C45 1.356(7) .
N14 N15 1.311(5) .
N14 C46 1.370(6) .
N15 N16 1.340(6) .
N16 C47 1.356(6) .
N16 C48 1.444(6) .
N17 C60 1.351(7) .
N17 N18 1.368(6) .
N17 C57 1.410(6) .
N18 N19 1.320(6) .
N19 C61 1.355(7) .
N20 C62 1.329(7) .
N20 C66 1.367(7) .
N21 N22 1.325(6) .
N21 C73 1.361(7) .
N21 C70 1.423(7) .
N22 N23 1.314(6) .
N23 C74 1.356(7) .
N24 C79 1.342(8) .
N24 C75 1.350(8) .
C41 C42 1.382(8) .
C41 H41 0.9500 .
C42 C43 1.380(8) .
C42 H42 0.9500 .
C43 C44 1.389(8) .
C43 H43 0.9500 .
C44 C45 1.406(7) .
C44 H44 0.9500 .
C45 C46 1.447(7) .
C46 C47 1.380(7) .
C47 H47 0.9500 .
C48 C49 1.366(7) .
C48 C53 1.373(7) .
C49 C50 1.362(7) .
C49 H49 0.9500 .
C50 C51 1.377(7) .
C50 H50 0.9500 .
C51 C52 1.381(7) .
C52 C53 1.361(8) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 C55 1.378(8) .
C54 C55' 1.379(11) .
C54 C59 1.391(9) .
C54 C59' 1.400(11) .
C55 C56 1.378(9) .
C55 H55 0.9500 .
C56 C57 1.378(8) .
C56 H56 0.9500 .
C57 C58' 1.369(12) .
C57 C56' 1.376(11) .
C57 C58 1.407(9) .
C58 C59 1.378(10) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C60 C61 1.355(8) .
C60 H60 0.9500 .
C61 C62 1.460(8) .
C62 C63 1.399(9) .
C63 C64 1.391(10) .
C63 H63 0.9500 .
C64 C65 1.379(10) .
C64 H64 0.9500 .
C65 C66 1.348(9) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C68 1.379(7) .
C67 C72 1.401(7) .
C68 C69 1.380(7) .
C68 H68 0.9500 .
C69 C70 1.381(7) .
C69 H69 0.9500 .
C70 C71 1.371(8) .
C71 C72 1.372(8) .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 C74 1.345(8) .
C73 H73 0.9500 .
C74 C75 1.467(8) .
C75 C76 1.369(9) .
C76 C77 1.386(10) .
C76 H76 0.9500 .
C77 C78 1.380(12) .
C77 H77 0.9500 .
C78 C79 1.361(11) .
C78 H78 0.9500 .
C79 H79 0.9500 .
C55' C56' 1.390(13) .
C55' H55' 0.9500 .
C56' H56' 0.9500 .
C58' C59' 1.399(13) .
C58' H58' 0.9500 .
C59' H59' 0.9500 .
P3 O3 1.524(9) .
P3 C91 1.778(8) .
P3 C91 1.778(8) 2_665
P3 C91 1.778(8) 3_565
N25 C87 1.343(8) .
N25 N26 1.376(7) .
N25 C88 1.453(8) .
N26 N27 1.299(8) .
N27 C86 1.385(8) .
N28 C85 1.337(8) .
N28 C81 1.356(9) .
C81 C82 1.387(11) .
C81 H81 0.9500 .
C82 C83 1.402(10) .
C82 H82 0.9500 .
C83 C84 1.355(11) .
C83 H83 0.9500 .
C84 C85 1.405(10) .
C84 H84 0.9500 .
C85 C86 1.467(10) .
C86 C87 1.385(9) .
C87 H87 0.9500 .
C88 C89 1.369(8) .
C88 C93 1.381(9) .
C89 C90 1.430(10) .
C89 H89 0.9500 .
C90 C91 1.369(10) .
C90 H90 0.9500 .
C91 C92 1.396(10) .
C92 C93 1.367(10) .
C92 H92 0.9500 .
C93 H93 0.9500 .
S1A O3A 1.409(6) .
S1A O1A 1.431(5) .
S1A O4A 1.432(5) .
S1A O2A 1.439(5) .
N1S C1S 1.194(15) .
C1S C2S 1.453(15) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
N2S C3S 1.179(15) .
N2S C3A 1.192(16) .
C3S C4S 1.422(16) .
C3A C4A 1.444(17) .
N3S C5S 1.165(15) .
C5S C6S 1.500(15) .
C6S H6S1 0.9800 .
C6S H6S2 0.9800 .
C6S H6S3 0.9800 .
N4S C7S 1.217(14) .
N4A C8S 1.183(17) .
C7S C8S 1.392(13) .
N6S C11S 1.071(12) .
C11S C12S 1.477(14) .
C12S H12A 0.9800 .
C12S H12B 0.9800 .
C12S H12C 0.9800 .
N7S C13S 1.145(15) .
C13S C14S 1.554(16) .
C14S H14A 0.9600 .
C14S H14B 0.9601 .
C14S H14C 0.9600 .
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
N14 Fe1 N2 N3 7.1(5) . .
N19 Fe1 N2 N3 99.6(5) 18_655 .
N13 Fe1 N2 N3 -73.5(5) . .
N1 Fe1 N2 N3 -174.0(5) . .
N14 Fe1 N2 C6 -170.1(4) . .
N19 Fe1 N2 C6 -77.5(4) 18_655 .
N13 Fe1 N2 C6 109.3(4) . .
N1 Fe1 N2 C6 8.9(4) . .
C6 N2 N3 N4 0.8(5) . .
Fe1 N2 N3 N4 -176.5(3) . .
N2 N3 N4 C7 -0.8(5) . .
N2 N3 N4 C8 178.5(4) . .
C20 N5 N6 N7 0.1(6) . .
C17 N5 N6 N7 -177.8(4) . .
N5 N6 N7 C21 0.3(5) . .
N5 N6 N7 Fe2 178.4(4) . .
C33 N9 N10 N11 0.9(6) . .
C30 N9 N10 N11 -177.5(5) . .
N9 N10 N11 C34 -0.7(6) . .
N9 N10 N11 Fe2 179.0(4) . 18_655
C5 N1 C1 C2 -1.0(8) . .
Fe1 N1 C1 C2 163.8(5) . .
N1 C1 C2 C3 -2.0(10) . .
C1 C2 C3 C4 3.1(11) . .
C2 C3 C4 C5 -1.3(10) . .
C1 N1 C5 C4 2.9(8) . .
Fe1 N1 C5 C4 -163.7(5) . .
C1 N1 C5 C6 -179.0(5) . .
Fe1 N1 C5 C6 14.5(6) . .
C3 C4 C5 N1 -1.8(9) . .
C3 C4 C5 C6 -179.7(7) . .
N3 N2 C6 C7 -0.6(6) . .
Fe1 N2 C6 C7 177.3(3) . .
N3 N2 C6 C5 178.5(4) . .
Fe1 N2 C6 C5 -3.7(6) . .
N1 C5 C6 C7 171.2(7) . .
C4 C5 C6 C7 -10.7(11) . .
N1 C5 C6 N2 -7.4(7) . .
C4 C5 C6 N2 170.7(5) . .
N2 C6 C7 N4 0.0(6) . .
C5 C6 C7 N4 -178.6(8) . .
N3 N4 C7 C6 0.5(6) . .
C8 N4 C7 C6 -178.7(6) . .
N3 N4 C8 C13 4.4(7) . .
C7 N4 C8 C13 -176.4(5) . .
N3 N4 C8 C9 -173.6(5) . .
C7 N4 C8 C9 5.7(8) . .
C13 C8 C9 C10 0.0(8) . .
N4 C8 C9 C10 177.9(5) . .
C8 C9 C10 C11 -1.3(8) . .
C9 C10 C11 C12 1.3(8) . .
C9 C10 C11 P1 178.2(4) . .
O1 P1 C11 C12 108.4(4) . .
C14 P1 C11 C12 -15.1(5) . .
C27 P1 C11 C12 -126.7(4) . .
O1 P1 C11 C10 -68.4(5) . .
C14 P1 C11 C10 168.2(4) . .
C27 P1 C11 C10 56.5(5) . .
C10 C11 C12 C13 0.0(8) . .
P1 C11 C12 C13 -176.8(4) . .
C11 C12 C13 C8 -1.2(8) . .
C9 C8 C13 C12 1.3(8) . .
N4 C8 C13 C12 -176.6(5) . .
O1 P1 C14 C15 146.3(5) . .
C11 P1 C14 C15 -90.4(5) . .
C27 P1 C14 C15 23.7(5) . .
O1 P1 C14 C19 -32.0(6) . .
C11 P1 C14 C19 91.3(5) . .
C27 P1 C14 C19 -154.6(5) . .
C19 C14 C15 C16 -0.8(9) . .
P1 C14 C15 C16 -179.2(5) . .
C14 C15 C16 C17 -0.2(9) . .
C15 C16 C17 C18 0.7(9) . .
C15 C16 C17 N5 179.2(5) . .
C20 N5 C17 C18 -19.8(8) . .
N6 N5 C17 C18 157.6(5) . .
C20 N5 C17 C16 161.7(5) . .
N6 N5 C17 C16 -20.8(7) . .
C16 C17 C18 C19 -0.1(9) . .
N5 C17 C18 C19 -178.6(5) . .
C17 C18 C19 C14 -1.0(10) . .
C15 C14 C19 C18 1.4(9) . .
P1 C14 C19 C18 179.8(5) . .
N6 N5 C20 C21 -0.4(6) . .
C17 N5 C20 C21 177.3(5) . .
N5 C20 C21 N7 0.5(6) . .
N5 C20 C21 C22 179.9(6) . .
N6 N7 C21 C20 -0.5(6) . .
Fe2 N7 C21 C20 -179.0(4) . .
N6 N7 C21 C22 180.0(4) . .
Fe2 N7 C21 C22 1.5(6) . .
C26 N8 C22 C23 -4.0(8) . .
Fe2 N8 C22 C23 -178.0(4) . .
C26 N8 C22 C21 176.0(5) . .
Fe2 N8 C22 C21 2.0(6) . .
C20 C21 C22 N8 178.4(6) . .
N7 C21 C22 N8 -2.2(7) . .
C20 C21 C22 C23 -1.6(10) . .
N7 C21 C22 C23 177.7(5) . .
N8 C22 C23 C24 3.6(9) . .
C21 C22 C23 C24 -176.4(6) . .
C22 C23 C24 C25 -1.3(9) . .
C23 C24 C25 C26 -0.3(10) . .
C22 N8 C26 C25 2.2(9) . .
Fe2 N8 C26 C25 175.5(5) . .
C24 C25 C26 N8 -0.1(10) . .
O1 P1 C27 C32 -50.3(5) . .
C14 P1 C27 C32 71.6(5) . .
C11 P1 C27 C32 -174.4(5) . .
O1 P1 C27 C28 127.6(5) . .
C14 P1 C27 C28 -110.5(5) . .
C11 P1 C27 C28 3.6(6) . .
C32 C27 C28 C29 -0.6(9) . .
P1 C27 C28 C29 -178.5(5) . .
C27 C28 C29 C30 -0.9(9) . .
C28 C29 C30 C31 0.3(9) . .
C28 C29 C30 N9 180(100) . .
C33 N9 C30 C29 175.2(6) . .
N10 N9 C30 C29 -6.8(8) . .
C33 N9 C30 C31 -5.2(10) . .
N10 N9 C30 C31 172.8(5) . .
C29 C30 C31 C32 1.8(9) . .
N9 C30 C31 C32 -177.8(6) . .
C30 C31 C32 C27 -3.3(10) . .
C28 C27 C32 C31 2.7(9) . .
P1 C27 C32 C31 -179.2(5) . .
N10 N9 C33 C34 -0.7(7) . .
C30 N9 C33 C34 177.4(6) . .
N10 N11 C34 C33 0.3(7) . .
Fe2 N11 C34 C33 -179.5(5) 18_655 .
N10 N11 C34 C35 -179.7(5) . .
Fe2 N11 C34 C35 0.5(7) 18_655 .
N9 C33 C34 N11 0.3(7) . .
N9 C33 C34 C35 -179.8(7) . .
C39 N12 C35 C36 -2.3(11) . .
Fe2 N12 C35 C36 -176.5(7) 18_655 .
C39 N12 C35 C34 -179.4(6) . .
Fe2 N12 C35 C34 6.4(7) 18_655 .
N11 C34 C35 C36 178.6(7) . .
C33 C34 C35 C36 -1.4(14) . .
N11 C34 C35 N12 -4.4(8) . .
C33 C34 C35 N12 175.6(8) . .
N12 C35 C36 C37 2.5(14) . .
C34 C35 C36 C37 179.1(8) . .
C35 C36 C37 C38 -2.0(14) . .
C36 C37 C38 C39 1.6(14) . .
C35 N12 C39 C38 1.8(11) . .
Fe2 N12 C39 C38 175.3(6) 18_655 .
C37 C38 C39 N12 -1.6(14) . .
C46 N14 N15 N16 0.6(5) . .
Fe1 N14 N15 N16 -179.8(4) . .
N14 N15 N16 C47 -0.5(6) . .
N14 N15 N16 C48 -176.8(4) . .
C60 N17 N18 N19 0.1(6) . .
C57 N17 N18 N19 -176.9(5) . .
N17 N18 N19 C61 0.5(6) . .
N17 N18 N19 Fe1 -179.7(4) . 18_655
C73 N21 N22 N23 -0.6(6) . .
C70 N21 N22 N23 178.8(4) . .
N21 N22 N23 C74 -0.1(5) . .
N21 N22 N23 Fe2 -177.0(4) . .
C45 N13 C41 C42 1.8(9) . .
Fe1 N13 C41 C42 177.9(5) . .
N13 C41 C42 C43 -2.4(10) . .
C41 C42 C43 C44 1.5(10) . .
C42 C43 C44 C45 -0.3(9) . .
C41 N13 C45 C44 -0.4(8) . .
Fe1 N13 C45 C44 -176.9(4) . .
C41 N13 C45 C46 179.0(5) . .
Fe1 N13 C45 C46 2.5(6) . .
C43 C44 C45 N13 -0.3(9) . .
C43 C44 C45 C46 -179.7(6) . .
N15 N14 C46 C47 -0.5(6) . .
Fe1 N14 C46 C47 179.8(4) . .
N15 N14 C46 C45 179.9(4) . .
Fe1 N14 C46 C45 0.3(6) . .
N13 C45 C46 N14 -1.8(7) . .
C44 C45 C46 N14 177.6(5) . .
N13 C45 C46 C47 178.9(7) . .
C44 C45 C46 C47 -1.7(11) . .
N15 N16 C47 C46 0.2(6) . .
C48 N16 C47 C46 176.1(5) . .
N14 C46 C47 N16 0.2(6) . .
C45 C46 C47 N16 179.6(7) . .
N15 N16 C48 C49 155.3(5) . .
C47 N16 C48 C49 -20.3(8) . .
N15 N16 C48 C53 -23.4(7) . .
C47 N16 C48 C53 160.9(6) . .
C53 C48 C49 C50 0.4(10) . .
N16 C48 C49 C50 -178.4(5) . .
C48 C49 C50 C51 1.1(10) . .
C49 C50 C51 C52 -1.1(10) . .
C49 C50 C51 P2 -180.0(5) . .
O2 P2 C51 C50 -36.2(6) . .
C54 P2 C51 C50 -158.5(5) . .
C67 P2 C51 C50 86.0(5) . .
O2 P2 C51 C52 145.0(5) . .
C54 P2 C51 C52 22.7(6) . .
C67 P2 C51 C52 -92.8(6) . .
C50 C51 C52 C53 -0.4(10) . .
P2 C51 C52 C53 178.4(6) . .
C51 C52 C53 C48 1.9(11) . .
C49 C48 C53 C52 -1.9(10) . .
N16 C48 C53 C52 176.9(6) . .
O2 P2 C54 C55 152.9(7) . .
C67 P2 C54 C55 29.7(7) . .
C51 P2 C54 C55 -84.4(7) . .
O2 P2 C54 C55' 113.8(9) . .
C67 P2 C54 C55' -9.4(10) . .
C51 P2 C54 C55' -123.5(9) . .
O2 P2 C54 C59 -28.0(7) . .
C67 P2 C54 C59 -151.3(6) . .
C51 P2 C54 C59 94.7(7) . .
O2 P2 C54 C59' -68.6(9) . .
C67 P2 C54 C59' 168.1(9) . .
C51 P2 C54 C59' 54.1(9) . .
C59 C54 C55 C56 0.2(13) . .
P2 C54 C55 C56 179(100) . .
C54 C55 C56 C57 2.0(15) . .
C55 C56 C57 C58 -1.0(13) . .
C55 C56 C57 N17 178.6(8) . .
C60 N17 C57 C58' 11.0(13) . .
N18 N17 C57 C58' -172.9(10) . .
C60 N17 C57 C56' -172.8(10) . .
N18 N17 C57 C56' 3.3(11) . .
C60 N17 C57 C56 147.6(8) . .
N18 N17 C57 C56 -36.3(9) . .
C60 N17 C57 C58 -32.8(11) . .
N18 N17 C57 C58 143.3(7) . .
C56 C57 C58 C59 -2.2(14) . .
N17 C57 C58 C59 178.2(9) . .
C57 C58 C59 C54 4.3(16) . .
C55 C54 C59 C58 -3.3(14) . .
P2 C54 C59 C58 177.6(8) . .
N18 N17 C60 C61 -0.6(7) . .
C57 N17 C60 C61 175.7(6) . .
N17 C60 C61 N19 0.9(8) . .
N17 C60 C61 C62 179.3(8) . .
N18 N19 C61 C60 -0.9(7) . .
Fe1 N19 C61 C60 179.3(5) 18_655 .
N18 N19 C61 C62 -179.8(5) . .
Fe1 N19 C61 C62 0.5(7) 18_655 .
C66 N20 C62 C63 -1.2(12) . .
Fe1 N20 C62 C63 -178.7(6) 18_655 .
C66 N20 C62 C61 178.9(6) . .
Fe1 N20 C62 C61 1.4(8) 18_655 .
C60 C61 C62 N20 -179.6(8) . .
N19 C61 C62 N20 -1.2(9) . .
C60 C61 C62 C63 0.6(15) . .
N19 C61 C62 C63 178.9(7) . .
N20 C62 C63 C64 1.0(14) . .
C61 C62 C63 C64 -179.2(8) . .
C62 C63 C64 C65 -1.0(16) . .
C63 C64 C65 C66 1.4(17) . .
C64 C65 C66 N20 -1.7(15) . .
C62 N20 C66 C65 1.5(11) . .
Fe1 N20 C66 C65 178.8(7) 18_655 .
O2 P2 C67 C68 140.1(5) . .
C54 P2 C67 C68 -97.0(5) . .
C51 P2 C67 C68 17.8(5) . .
O2 P2 C67 C72 -35.8(5) . .
C54 P2 C67 C72 87.1(5) . .
C51 P2 C67 C72 -158.1(5) . .
C72 C67 C68 C69 -0.2(8) . .
P2 C67 C68 C69 -176.1(4) . .
C67 C68 C69 C70 -0.3(9) . .
C68 C69 C70 C71 1.2(9) . .
C68 C69 C70 N21 177.9(5) . .
N22 N21 C70 C71 162.8(5) . .
C73 N21 C70 C71 -18.0(8) . .
N22 N21 C70 C69 -14.0(7) . .
C73 N21 C70 C69 165.3(6) . .
C69 C70 C71 C72 -1.6(9) . .
N21 C70 C71 C72 -178.3(6) . .
C70 C71 C72 C67 1.2(10) . .
C68 C67 C72 C71 -0.3(9) . .
P2 C67 C72 C71 175.9(5) . .
N22 N21 C73 C74 1.0(6) . .
C70 N21 C73 C74 -178.3(5) . .
N21 C73 C74 N23 -1.1(7) . .
N21 C73 C74 C75 177.8(7) . .
N22 N23 C74 C73 0.8(7) . .
Fe2 N23 C74 C73 178.2(4) . .
N22 N23 C74 C75 -178.4(5) . .
Fe2 N23 C74 C75 -1.0(7) . .
C79 N24 C75 C76 -1.4(10) . .
Fe2 N24 C75 C76 -179.1(6) . .
C79 N24 C75 C74 -179.4(6) . .
Fe2 N24 C75 C74 2.9(7) . .
C73 C74 C75 N24 179.9(8) . .
N23 C74 C75 N24 -1.3(8) . .
C73 C74 C75 C76 1.9(13) . .
N23 C74 C75 C76 -179.3(7) . .
N24 C75 C76 C77 4.1(13) . .
C74 C75 C76 C77 -178.2(8) . .
C75 C76 C77 C78 -3.5(15) . .
C76 C77 C78 C79 0.7(17) . .
C75 N24 C79 C78 -1.6(11) . .
Fe2 N24 C79 C78 175.7(7) . .
C77 C78 C79 N24 2.0(15) . .
C59' C54 C55' C56' 5.5(19) . .
P2 C54 C55' C56' -176.9(10) . .
C58' C57 C56' C55' -3(2) . .
N17 C57 C56' C55' -179(100) . .
C54 C55' C56' C57 -1(2) . .
C56' C57 C58' C59' 4(2) . .
N17 C57 C58' C59' 179.8(12) . .
C57 C58' C59' C54 1(2) . .
C55' C54 C59' C58' -5(2) . .
P2 C54 C59' C58' 177.2(13) . .
C87 N25 N26 N27 1.1(7) . .
C88 N25 N26 N27 -179.0(6) . .
N25 N26 N27 C86 0.4(7) . .
C85 N28 C81 C82 1.1(10) . .
N28 C81 C82 C83 -1.0(11) . .
C81 C82 C83 C84 1.7(12) . .
C82 C83 C84 C85 -2.6(11) . .
C81 N28 C85 C84 -2.0(9) . .
C81 N28 C85 C86 179.5(7) . .
C83 C84 C85 N28 2.8(11) . .
C83 C84 C85 C86 -178.7(7) . .
N26 N27 C86 C87 -1.6(7) . .
N26 N27 C86 C85 -177.3(6) . .
N28 C85 C86 C87 14.8(10) . .
C84 C85 C86 C87 -163.8(7) . .
N28 C85 C86 N27 -170.7(5) . .
C84 C85 C86 N27 10.7(9) . .
N26 N25 C87 C86 -2.0(7) . .
C88 N25 C87 C86 178.1(6) . .
N27 C86 C87 N25 2.1(7) . .
C85 C86 C87 N25 177.3(6) . .
C87 N25 C88 C89 16.5(9) . .
N26 N25 C88 C89 -163.4(5) . .
C87 N25 C88 C93 -162.9(6) . .
N26 N25 C88 C93 17.2(8) . .
C93 C88 C89 C90 -1.5(9) . .
N25 C88 C89 C90 179.2(6) . .
C88 C89 C90 C91 1.2(10) . .
C89 C90 C91 C92 -0.3(11) . .
C89 C90 C91 P3 178.6(5) . .
O3 P3 C91 C90 -141.2(6) . .
C91 P3 C91 C90 96.6(5) 2_665 .
C91 P3 C91 C90 -19.1(8) 3_565 .
O3 P3 C91 C92 37.7(6) . .
C91 P3 C91 C92 -84.5(8) 2_665 .
C91 P3 C91 C92 159.9(6) 3_565 .
C90 C91 C92 C93 -0.4(10) . .
P3 C91 C92 C93 -179.3(5) . .
C91 C92 C93 C88 0.1(10) . .
C89 C88 C93 C92 0.9(10) . .
N25 C88 C93 C92 -179.9(6) . .
N2S C3S C4S C3S 95(14) . 18_655
