#------------------------------------------------------------------------------
#$Date: 2017-06-05 03:19:47 +0300 (Mon, 05 Jun 2017) $
#$Revision: 197416 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/60/4126024.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_4126024
loop_
_publ_author_name
'Zhang, Dawei'
'Ronson, Tanya K.'
'Mosquera, Jesús'
'Martinez, Alexandre'
'Guy, Laure'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Anion Binding in Water Drives Structural Adaptation in an
 Azaphosphatrane-Functionalized Fe(II)4L4 Tetrahedron.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6574
_journal_page_last               6577
_journal_paper_doi               10.1021/jacs.7b02950
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C180 H184 Fe4 N40 P4, 10.5(C F3 O3 S0.60), 1.5(P F6)'
_chemical_formula_sum            'C190.5 H184 F40.5 Fe4 N40 O31.5 P5.5 S10.5'
_chemical_formula_weight         5037.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.6629(8)
_cell_length_b                   64.266(3)
_cell_length_c                   85.271(4)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      88.858
_cell_measurement_theta_min      5.830
_cell_volume                     102273(8)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -77
_diffrn_reflns_number            53746
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        44.526
_diffrn_reflns_theta_max         44.526
_diffrn_reflns_theta_min         2.915
_exptl_absorpt_coefficient_mu    3.746
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.5665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             41248
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1652
_refine_ls_number_reflns         10071
_refine_ls_number_restraints     4086
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.1078
_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)+(0.1114P)²+3339.7393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2698
_refine_ls_wR_factor_ref         0.2780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8700
_reflns_number_total             10071
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b02950_si_002.cif
_cod_data_source_block           jnb219_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4126024.cif.
;
_cod_original_formula_sum
'C190.50 H184 F40.50 Fe4 N40 O31.50 P5.50 S10.50'
_cod_database_code               4126024
_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   0.507
_shelx_estimated_absorpt_t_max   0.754
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.69115(10) 0.28153(3) 0.41484(2) 0.0680(6) Uani 1 1 d . . . . .
Fe2 Fe 0.54503(10) 0.43692(3) 0.54280(2) 0.0757(7) Uani 1 1 d . . . . .
N1 N 0.5868(5) 0.27795(16) 0.41314(12) 0.083(3) Uani 1 1 d D U . . .
N2 N 0.6671(5) 0.28158(13) 0.43733(11) 0.070(2) Uani 1 1 d D U . . .
N3 N 0.5803(5) 0.40840(14) 0.54748(12) 0.075(3) Uani 1 1 d D U . . .
N4 N 0.5584(6) 0.43961(17) 0.56554(12) 0.092(3) Uani 1 1 d D U . . .
N5 N 1.1090(5) 0.30075(14) 0.53945(11) 0.069(2) Uani 1 1 d D U . . .
N6 N 1.2342(5) 0.28388(14) 0.53974(13) 0.087(3) Uani 1 1 d D U . . .
N7 N 0.7928(5) 0.29894(11) 0.50626(10) 0.064(2) Uani 1 1 d D U . . .
N8 N 0.6677(4) 0.32477(12) 0.50961(10) 0.064(2) Uani 1 1 d D U . . .
N9 N 0.7784(4) 0.32603(12) 0.53311(9) 0.059(2) Uani 1 1 d D U . . .
N10 N 0.7007(5) 0.29544(12) 0.52734(10) 0.071(2) Uani 1 1 d D U . . .
P1 P 0.74929(16) 0.31784(4) 0.51560(3) 0.0577(8) Uani 1 1 d D U . . .
H1P H 0.7810 0.3328 0.5081 0.069 Uiso 1 1 d DR U . . .
C1 C 0.5466(7) 0.2767(2) 0.40030(16) 0.106(4) Uani 1 1 d D U . . .
H1 H 0.5692 0.2772 0.3903 0.127 Uiso 1 1 calc R U . . .
C2 C 0.4712(7) 0.2748(3) 0.40104(19) 0.144(6) Uani 1 1 d D U . . .
H2 H 0.4435 0.2746 0.3917 0.173 Uiso 1 1 calc R U . . .
C3 C 0.4383(8) 0.2732(3) 0.41536(19) 0.146(6) Uani 1 1 d D U . . .
H3 H 0.3876 0.2721 0.4160 0.175 Uiso 1 1 calc R U . . .
C4 C 0.4793(7) 0.2731(3) 0.42882(18) 0.122(5) Uani 1 1 d D U . . .
H4 H 0.4581 0.2712 0.4388 0.146 Uiso 1 1 calc R U . . .
C5 C 0.5525(6) 0.2760(2) 0.42719(16) 0.091(4) Uani 1 1 d D U . . .
C6 C 0.5994(6) 0.27818(18) 0.44036(15) 0.082(3) Uani 1 1 d D U . . .
H6 H 0.5822 0.2772 0.4508 0.098 Uiso 1 1 calc R U . . .
C7 C 0.7097(6) 0.28638(16) 0.45097(13) 0.064(3) Uani 1 1 d D U . . .
C8 C 0.7673(6) 0.27414(16) 0.45524(13) 0.068(3) Uani 1 1 d D U . . .
H8 H 0.7792 0.2622 0.4492 0.082 Uiso 1 1 calc R U . . .
C9 C 0.8081(6) 0.27930(16) 0.46832(13) 0.069(3) Uani 1 1 d D U . . .
H9 H 0.8479 0.2709 0.4711 0.083 Uiso 1 1 calc R U . . .
C10 C 0.7913(6) 0.29653(15) 0.47734(12) 0.059(3) Uani 1 1 d D U . . .
C11 C 0.7339(6) 0.30850(16) 0.47266(13) 0.071(3) Uani 1 1 d D U . . .
H11 H 0.7222 0.3206 0.4785 0.085 Uiso 1 1 calc R U . . .
C12 C 0.6928(6) 0.30357(16) 0.45975(13) 0.071(3) Uani 1 1 d D U . . .
H12 H 0.6531 0.3120 0.4570 0.085 Uiso 1 1 calc R U . . .
C13 C 0.8334(6) 0.30241(17) 0.49177(12) 0.066(3) Uani 1 1 d D U . . .
H13A H 0.8780 0.2941 0.4921 0.079 Uiso 1 1 calc R U . . .
H13B H 0.8469 0.3173 0.4911 0.079 Uiso 1 1 calc R U . . .
C14 C 0.6536(6) 0.34528(14) 0.50270(12) 0.060(3) Uani 1 1 d D U . . .
H14A H 0.6146 0.3439 0.4949 0.072 Uiso 1 1 calc R U . . .
H14B H 0.6971 0.3500 0.4971 0.072 Uiso 1 1 calc R U . . .
C15 C 0.6327(6) 0.36157(14) 0.51461(11) 0.056(2) Uani 1 1 d D U . . .
C16 C 0.6859(6) 0.37297(15) 0.52228(12) 0.058(3) Uani 1 1 d D U . . .
H16 H 0.7348 0.3703 0.5199 0.070 Uiso 1 1 calc R U . . .
C17 C 0.6688(6) 0.38793(16) 0.53312(13) 0.064(3) Uani 1 1 d D U . . .
H17 H 0.7058 0.3956 0.5381 0.077 Uiso 1 1 calc R U . . .
C18 C 0.5986(6) 0.39185(16) 0.53673(12) 0.063(3) Uani 1 1 d D U . . .
C19 C 0.5449(6) 0.38057(16) 0.52928(13) 0.070(3) Uani 1 1 d D U . . .
H19 H 0.4961 0.3831 0.5318 0.084 Uiso 1 1 calc R U . . .
C20 C 0.5626(6) 0.36593(17) 0.51835(14) 0.070(3) Uani 1 1 d D U . . .
H20 H 0.5254 0.3585 0.5132 0.084 Uiso 1 1 calc R U . . .
C21 C 0.5916(8) 0.4047(2) 0.56205(15) 0.096(4) Uani 1 1 d D U . . .
H21 H 0.6074 0.3915 0.5655 0.115 Uiso 1 1 calc R U . . .
C22 C 0.5796(8) 0.4215(2) 0.57295(14) 0.103(4) Uani 1 1 d D U . . .
C23 C 0.5858(10) 0.4201(2) 0.58920(15) 0.134(5) Uani 1 1 d D U . . .
H23 H 0.5997 0.4075 0.5941 0.160 Uiso 1 1 calc R U . . .
C24 C 0.5713(11) 0.4377(3) 0.59789(19) 0.152(6) Uani 1 1 d D U . . .
H24 H 0.5768 0.4374 0.6090 0.182 Uiso 1 1 calc R U . . .
C25 C 0.5490(11) 0.4554(3) 0.59064(17) 0.144(6) Uani 1 1 d D U . . .
H25 H 0.5360 0.4671 0.5967 0.173 Uiso 1 1 calc R U . . .
C26 C 0.5450(8) 0.4564(2) 0.57434(15) 0.110(4) Uani 1 1 d D U . . .
H26 H 0.5327 0.4692 0.5694 0.132 Uiso 1 1 calc R U . . .
C27 C 0.8369(5) 0.34145(14) 0.53456(13) 0.059(2) Uani 1 1 d D U . . .
H27A H 0.8281 0.3504 0.5438 0.070 Uiso 1 1 calc R U . . .
H27B H 0.8373 0.3505 0.5252 0.070 Uiso 1 1 calc R U . . .
C28 C 0.9090(5) 0.33105(16) 0.53622(12) 0.060(3) Uani 1 1 d D U . . .
C29 C 0.9460(5) 0.32498(16) 0.52296(13) 0.063(3) Uani 1 1 d D U . . .
H29 H 0.9262 0.3278 0.5129 0.075 Uiso 1 1 calc R U . . .
C30 C 1.0112(6) 0.31493(16) 0.52409(13) 0.063(3) Uani 1 1 d D U . . .
H30 H 1.0357 0.3107 0.5149 0.076 Uiso 1 1 calc R U . . .
C31 C 1.0401(5) 0.31117(16) 0.53822(13) 0.061(3) Uani 1 1 d D U . . .
C32 C 1.0057(6) 0.31699(17) 0.55177(14) 0.072(3) Uani 1 1 d D U . . .
H32 H 1.0265 0.3141 0.5617 0.087 Uiso 1 1 calc R U . . .
C33 C 0.9404(6) 0.32709(18) 0.55078(13) 0.074(3) Uani 1 1 d D U . . .
H33 H 0.9167 0.3314 0.5601 0.089 Uiso 1 1 calc R U . . .
C34 C 1.1088(6) 0.28075(17) 0.53745(16) 0.082(3) Uani 1 1 d D U . . .
H34 H 1.0655 0.2732 0.5361 0.098 Uiso 1 1 calc R U . . .
C35 C 1.1781(6) 0.27051(17) 0.53742(16) 0.083(3) Uani 1 1 d D U . . .
C36 C 1.1884(7) 0.24964(18) 0.53367(19) 0.107(4) Uani 1 1 d D U . . .
H36 H 1.1487 0.2408 0.5318 0.128 Uiso 1 1 calc R U . . .
C37 C 1.2568(7) 0.2422(2) 0.5328(2) 0.122(5) Uani 1 1 d D U . . .
H37 H 1.2647 0.2279 0.5304 0.146 Uiso 1 1 calc R U . . .
C38 C 1.3139(7) 0.2551(2) 0.5351(2) 0.125(5) Uani 1 1 d D U . . .
H38 H 1.3616 0.2500 0.5343 0.151 Uiso 1 1 calc R U . . .
C39 C 1.3007(6) 0.27583(19) 0.53882(19) 0.105(4) Uani 1 1 d D U . . .
H39 H 1.3404 0.2847 0.5408 0.126 Uiso 1 1 calc R U . . .
C40 C 0.7768(7) 0.27744(15) 0.50950(14) 0.079(3) Uani 1 1 d D U . . .
H40A H 0.8209 0.2689 0.5089 0.095 Uiso 1 1 calc R U . . .
H40B H 0.7418 0.2720 0.5018 0.095 Uiso 1 1 calc R U . . .
C41 C 0.7461(7) 0.27688(16) 0.52570(14) 0.084(3) Uani 1 1 d D U . . .
H41A H 0.7174 0.2641 0.5272 0.100 Uiso 1 1 calc R U . . .
H41B H 0.7850 0.2771 0.5336 0.100 Uiso 1 1 calc R U . . .
C42 C 0.6301(6) 0.29236(16) 0.51968(15) 0.080(3) Uani 1 1 d D U . . .
H42A H 0.5961 0.2856 0.5270 0.096 Uiso 1 1 calc R U . . .
H42B H 0.6352 0.2835 0.5103 0.096 Uiso 1 1 calc R U . . .
C43 C 0.6036(6) 0.31376(17) 0.51515(17) 0.087(4) Uani 1 1 d D U . . .
H43A H 0.5672 0.3128 0.5067 0.104 Uiso 1 1 calc R U . . .
H43B H 0.5824 0.3210 0.5243 0.104 Uiso 1 1 calc R U . . .
C44 C 0.6922(6) 0.30264(18) 0.54342(13) 0.079(3) Uani 1 1 d D U . . .
H44A H 0.6854 0.2907 0.5506 0.095 Uiso 1 1 calc R U . . .
H44B H 0.6504 0.3120 0.5443 0.095 Uiso 1 1 calc R U . . .
C45 C 0.7613(6) 0.31422(18) 0.54723(13) 0.076(3) Uani 1 1 d D U . . .
H45A H 0.7543 0.3237 0.5563 0.091 Uiso 1 1 calc R U . . .
H45B H 0.8003 0.3043 0.5498 0.091 Uiso 1 1 calc R U . . .
N11 N 0.4451(5) 0.42719(15) 0.54523(13) 0.083(3) Uani 1 1 d D U . . .
N12 N 0.5230(5) 0.43164(13) 0.52085(10) 0.067(2) Uani 1 1 d D U . . .
N13 N 0.6788(5) 0.31164(13) 0.41193(11) 0.064(2) Uani 1 1 d D U . . .
N14 N 0.7065(5) 0.28300(14) 0.39205(11) 0.070(2) Uani 1 1 d D U . . .
N15 N 0.9525(5) 0.46817(14) 0.41729(10) 0.066(2) Uani 1 1 d D U . . .
N16 N 1.0409(5) 0.49877(14) 0.41562(11) 0.074(3) Uani 1 1 d D U . . .
N17 N 0.6679(6) 0.43225(12) 0.45265(11) 0.081(3) Uani 1 1 d D U . . .
N18 N 0.5939(4) 0.39260(13) 0.45234(10) 0.072(2) Uani 1 1 d D U . . .
N19 N 0.6949(5) 0.40295(16) 0.42810(10) 0.094(3) Uani 1 1 d D U . . .
N20 N 0.5774(6) 0.42120(16) 0.43295(11) 0.100(2) Uani 1 1 d D U . . .
P2 P 0.65619(19) 0.40860(5) 0.44523(4) 0.0735(9) Uani 1 1 d D U . . .
H2P H 0.7074 0.4002 0.4534 0.088 Uiso 1 1 d DR U . . .
C51 C 0.4065(7) 0.4252(2) 0.55853(16) 0.098(4) Uani 1 1 d D U . . .
H51 H 0.4289 0.4285 0.5682 0.118 Uiso 1 1 calc R U . . .
C52 C 0.3346(7) 0.4186(2) 0.55870(18) 0.110(4) Uani 1 1 d D U . . .
H52 H 0.3084 0.4176 0.5682 0.132 Uiso 1 1 calc R U . . .
C53 C 0.3041(8) 0.4137(2) 0.54468(17) 0.118(5) Uani 1 1 d D U . . .
H53 H 0.2562 0.4087 0.5444 0.142 Uiso 1 1 calc R U . . .
C54 C 0.3418(7) 0.4159(2) 0.53085(17) 0.112(5) Uani 1 1 d D U . . .
H54 H 0.3198 0.4127 0.5211 0.135 Uiso 1 1 calc R U . . .
C55 C 0.4119(7) 0.4227(2) 0.53142(16) 0.092(4) Uani 1 1 d D U . . .
C56 C 0.4572(6) 0.42541(19) 0.51793(15) 0.084(3) Uani 1 1 d D U . . .
H56 H 0.4406 0.4229 0.5076 0.100 Uiso 1 1 calc R U . . .
C57 C 0.5690(5) 0.43325(16) 0.50711(12) 0.060(3) Uani 1 1 d D U . . .
C58 C 0.5956(6) 0.41518(16) 0.50044(13) 0.068(3) Uani 1 1 d D U . . .
H58 H 0.5820 0.4020 0.5045 0.082 Uiso 1 1 calc R U . . .
C59 C 0.6421(6) 0.41650(16) 0.48786(13) 0.069(3) Uani 1 1 d D U . . .
H59 H 0.6613 0.4041 0.4835 0.083 Uiso 1 1 calc R U . . .
C60 C 0.6613(6) 0.43556(15) 0.48158(12) 0.062(3) Uani 1 1 d D U . . .
C61 C 0.6349(6) 0.45316(16) 0.48872(13) 0.069(3) Uani 1 1 d D U . . .
H61 H 0.6484 0.4664 0.4847 0.082 Uiso 1 1 calc R U . . .
C62 C 0.5894(6) 0.45243(17) 0.50160(13) 0.074(3) Uani 1 1 d D U . . .
H62 H 0.5728 0.4648 0.5065 0.088 Uiso 1 1 calc R U . . .
C63 C 0.7076(6) 0.43603(17) 0.46710(12) 0.070(3) Uani 1 1 d D U . . .
H63A H 0.7313 0.4498 0.4664 0.084 Uiso 1 1 calc R U . . .
H63B H 0.7456 0.4254 0.4681 0.084 Uiso 1 1 calc R U . . .
C64 C 0.6139(6) 0.37250(15) 0.45910(13) 0.073(3) Uani 1 1 d D U . . .
H64A H 0.5743 0.3676 0.4659 0.087 Uiso 1 1 calc R U . . .
H64B H 0.6565 0.3745 0.4658 0.087 Uiso 1 1 calc R U . . .
C65 C 0.6303(6) 0.35587(16) 0.44727(13) 0.070(3) Uani 1 1 d D U . . .
C66 C 0.5759(6) 0.34502(17) 0.43934(14) 0.076(3) Uani 1 1 d D U . . .
H66 H 0.5272 0.3480 0.4416 0.091 Uiso 1 1 calc R U . . .
C67 C 0.5924(6) 0.33027(18) 0.42836(14) 0.076(3) Uani 1 1 d D U . . .
H67 H 0.5551 0.3222 0.4238 0.092 Uiso 1 1 calc R U . . .
C68 C 0.6618(6) 0.32688(17) 0.42384(13) 0.067(3) Uani 1 1 d D U . . .
C69 C 0.7163(6) 0.33794(18) 0.43138(14) 0.080(4) Uani 1 1 d D U . . .
H69 H 0.7650 0.3353 0.4288 0.096 Uiso 1 1 calc R U . . .
C70 C 0.6997(6) 0.3524(2) 0.44243(16) 0.090(4) Uani 1 1 d D U . . .
H70 H 0.7372 0.3604 0.4470 0.108 Uiso 1 1 calc R U . . .
C71 C 0.6839(6) 0.31798(18) 0.39791(14) 0.074(3) Uani 1 1 d D U . . .
H71 H 0.6764 0.3322 0.3953 0.088 Uiso 1 1 calc R U . . .
C72 C 0.7014(6) 0.30281(18) 0.38599(13) 0.075(3) Uani 1 1 d D U . . .
C73 C 0.7155(8) 0.3071(2) 0.37025(14) 0.093(4) Uani 1 1 d D U . . .
H73 H 0.7117 0.3209 0.3664 0.112 Uiso 1 1 calc R U . . .
C74 C 0.7347(7) 0.29132(19) 0.36038(15) 0.084(3) Uani 1 1 d D U . . .
H74 H 0.7456 0.2941 0.3497 0.101 Uiso 1 1 calc R U . . .
C75 C 0.7379(7) 0.2718(2) 0.36609(13) 0.081(3) Uani 1 1 d D U . . .
H75 H 0.7489 0.2605 0.3593 0.097 Uiso 1 1 calc R U . . .
C76 C 0.7252(6) 0.26804(18) 0.38181(13) 0.072(3) Uani 1 1 d D U . . .
H76 H 0.7298 0.2542 0.3856 0.087 Uiso 1 1 calc R U . . .
C77 C 0.7712(6) 0.39692(19) 0.42686(16) 0.102(3) Uani 1 1 d D U . . .
H77A H 0.7771 0.3867 0.4183 0.122 Uiso 1 1 calc R U . . .
H77B H 0.7866 0.3902 0.4368 0.122 Uiso 1 1 calc R U . . .
C78 C 0.8179(7) 0.4157(2) 0.42366(14) 0.094(4) Uani 1 1 d D U . . .
C79 C 0.8494(6) 0.41980(17) 0.40949(13) 0.069(3) Uani 1 1 d D U . . .
H79 H 0.8403 0.4107 0.4009 0.083 Uiso 1 1 calc R U . . .
C80 C 0.8937(6) 0.43670(17) 0.40725(13) 0.066(3) Uani 1 1 d D U . . .
H80 H 0.9156 0.4389 0.3973 0.079 Uiso 1 1 calc R U . . .
C81 C 0.9060(6) 0.45002(17) 0.41900(12) 0.066(3) Uani 1 1 d D U . . .
C82 C 0.8785(9) 0.4460(2) 0.43352(15) 0.130(6) Uani 1 1 d D U . . .
H82 H 0.8885 0.4551 0.4420 0.156 Uiso 1 1 calc R U . . .
C83 C 0.8367(10) 0.4288(2) 0.43586(16) 0.149(7) Uani 1 1 d D U . . .
H83 H 0.8200 0.4258 0.4461 0.179 Uiso 1 1 calc R U . . .
C84 C 0.9230(7) 0.48630(17) 0.41702(14) 0.075(3) Uani 1 1 d D U . . .
H84 H 0.8724 0.4879 0.4171 0.090 Uiso 1 1 calc R U . . .
C85 C 0.9709(6) 0.50418(17) 0.41659(13) 0.074(3) Uani 1 1 d D U . . .
C86 C 0.9496(8) 0.52474(18) 0.41658(15) 0.092(4) Uani 1 1 d D U . . .
H86 H 0.9003 0.5282 0.4175 0.110 Uiso 1 1 calc R U . . .
C87 C 1.0002(8) 0.5400(2) 0.41528(16) 0.101(4) Uani 1 1 d D U . . .
H87 H 0.9859 0.5542 0.4147 0.121 Uiso 1 1 calc R U . . .
C88 C 1.0712(8) 0.5350(2) 0.41476(17) 0.104(4) Uani 1 1 d D U . . .
H88 H 1.1068 0.5455 0.4143 0.125 Uiso 1 1 calc R U . . .
C89 C 1.0899(7) 0.51428(18) 0.41496(16) 0.096(4) Uani 1 1 d D U . . .
H89 H 1.1393 0.5107 0.4146 0.115 Uiso 1 1 calc R U . . .
C90 C 0.6224(9) 0.44954(19) 0.44824(18) 0.123(5) Uani 1 1 d D U . . .
H90A H 0.6507 0.4625 0.4474 0.147 Uiso 1 1 calc R U . . .
H90B H 0.5840 0.4516 0.4561 0.147 Uiso 1 1 calc R U . . .
C91 C 0.5910(9) 0.4438(2) 0.43263(17) 0.128(4) Uani 1 1 d D U . . .
H91A H 0.5457 0.4514 0.4308 0.154 Uiso 1 1 calc R U . . .
H91B H 0.6248 0.4473 0.4241 0.154 Uiso 1 1 calc R U . . .
C92 C 0.5105(7) 0.4161(2) 0.44146(17) 0.106(4) Uani 1 1 d D U . . .
H92A H 0.4690 0.4169 0.4343 0.128 Uiso 1 1 calc R U . . .
H92B H 0.5030 0.4260 0.4502 0.128 Uiso 1 1 calc R U . . .
C93 C 0.5184(6) 0.3942(2) 0.44774(17) 0.096(4) Uani 1 1 d D U . . .
H93A H 0.4866 0.3919 0.4569 0.116 Uiso 1 1 calc R U . . .
H93B H 0.5066 0.3838 0.4396 0.116 Uiso 1 1 calc R U . . .
C94 C 0.5805(8) 0.4117(3) 0.41739(15) 0.124(4) Uani 1 1 d D U . . .
H94A H 0.5583 0.4209 0.4095 0.149 Uiso 1 1 calc R U . . .
H94B H 0.5546 0.3982 0.4174 0.149 Uiso 1 1 calc R U . . .
C95 C 0.6596(8) 0.4082(3) 0.41358(16) 0.133(5) Uani 1 1 d D U . . .
H95A H 0.6650 0.3968 0.4059 0.160 Uiso 1 1 calc R U . . .
H95B H 0.6806 0.4211 0.4091 0.160 Uiso 1 1 calc R U . . .
P3 P 0.3750 0.3750 0.49076(12) 0.192(4) Uani 1 2 d S TU P . .
F13 F 0.3750 0.3750 0.4699(2) 0.213(6) Uani 1 2 d S TU P . .
F14 F 0.4466(8) 0.3893(2) 0.48859(16) 0.222(5) Uani 1 1 d . U . . .
F15 F 0.3750 0.3750 0.5089(2) 0.179(5) Uani 1 2 d S TU P . .
F16 F 0.3163(9) 0.3952(3) 0.48993(18) 0.247(6) Uani 1 1 d . U . . .
P4 P 0.8750 0.5293(2) 0.3750 0.103(3) Uani 0.5 2 d S TU P . .
F19 F 0.8626(12) 0.5452(4) 0.3869(2) 0.171(6) Uani 0.5 1 d . U P . .
F21 F 0.8673(11) 0.5128(4) 0.3859(2) 0.150(5) Uani 0.5 1 d . U P . .
F20 F 0.9565(10) 0.5280(3) 0.3791(2) 0.143(5) Uani 0.5 1 d . U P . .
S2 S 0.7743(4) 0.50212(14) 0.44256(12) 0.087(3) Uani 0.596(12) 1 d D U P A 1
O4 O 0.7682(10) 0.4922(3) 0.4275(2) 0.116(5) Uani 0.596(12) 1 d D U P A 1
O5 O 0.7372(12) 0.4917(4) 0.4558(3) 0.093(6) Uani 0.596(12) 1 d D U P A 1
O6 O 0.8471(11) 0.5064(7) 0.4467(5) 0.087(6) Uani 0.596(12) 1 d D U P A 1
C102 C 0.7342(12) 0.5292(3) 0.4410(3) 0.104(4) Uani 0.596(12) 1 d D U P A 1
F4 F 0.6714(8) 0.5288(3) 0.4352(2) 0.114(5) Uani 0.596(12) 1 d D U P A 1
F5 F 0.7309(9) 0.5366(3) 0.4557(2) 0.116(5) Uani 0.596(12) 1 d D U P A 1
F6 F 0.7770(8) 0.5412(2) 0.4341(2) 0.121(5) Uani 0.596(12) 1 d D U P A 1
S2' S 0.7630(7) 0.50833(19) 0.45052(19) 0.089(4) Uani 0.404(12) 1 d D U P A 2
O4' O 0.720(2) 0.4905(5) 0.4510(4) 0.096(7) Uani 0.404(12) 1 d D U P A 2
O5' O 0.7358(14) 0.5253(4) 0.4601(3) 0.088(6) Uani 0.404(12) 1 d D U P A 2
O6' O 0.8393(16) 0.5077(10) 0.4484(7) 0.084(8) Uani 0.404(12) 1 d D U P A 2
C202 C 0.7224(18) 0.5164(6) 0.4298(3) 0.114(5) Uani 0.404(12) 1 d D U P A 2
F4' F 0.7432(14) 0.5007(4) 0.4214(3) 0.131(7) Uani 0.404(12) 1 d D U P A 2
F5' F 0.7569(13) 0.5312(4) 0.4248(3) 0.128(6) Uani 0.404(12) 1 d D U P A 2
F6' F 0.6553(12) 0.5154(5) 0.4321(3) 0.129(7) Uani 0.404(12) 1 d D U P A 2
S3 S 0.8397(4) 0.37977(9) 0.48709(7) 0.0872(19) Uani 0.5 1 d DG U P B -1
O7 O 0.8441(5) 0.40155(9) 0.48301(15) 0.103(6) Uani 0.5 1 d DG U P B -1
O8 O 0.8661(6) 0.3744(2) 0.50250(7) 0.102(4) Uani 0.5 1 d DG U P B -1
O9 O 0.7747(4) 0.36929(14) 0.48233(14) 0.098(5) Uani 0.5 1 d DG U P B -1
C103 C 0.9077(4) 0.36792(14) 0.47405(9) 0.108(4) Uani 0.5 1 d DG U P B -1
F7 F 0.9121(6) 0.34730(14) 0.47606(17) 0.144(6) Uani 0.5 1 d DG U P B -1
F8 F 0.8927(7) 0.3712(3) 0.45890(8) 0.117(5) Uani 0.5 1 d DG U P B -1
F9 F 0.9732(4) 0.37569(19) 0.47666(15) 0.121(5) Uani 0.5 1 d DG U P B -1
S4 S 0.2355(5) 0.2667(2) 0.39560(13) 0.084(3) Uani 0.4 1 d D U P C 1
O10 O 0.2091(19) 0.2875(4) 0.3966(3) 0.134(7) Uani 0.4 1 d D U P C 1
O11 O 0.3027(12) 0.2564(5) 0.3929(3) 0.090(6) Uani 0.4 1 d D U P C 1
O12 O 0.1956(13) 0.2560(4) 0.3846(3) 0.096(5) Uani 0.4 1 d D U P C 1
C104 C 0.1973(18) 0.2555(6) 0.4154(3) 0.112(5) Uani 0.4 1 d D U P C 1
F10 F 0.1335(12) 0.2642(4) 0.4164(3) 0.122(6) Uani 0.4 1 d D U P C 1
F11 F 0.1865(13) 0.2347(4) 0.4136(3) 0.145(6) Uani 0.4 1 d D U P C 1
F12 F 0.2408(13) 0.2602(4) 0.4258(2) 0.131(6) Uani 0.4 1 d D U P C 1
S4' S 0.2495(12) 0.2795(4) 0.3945(3) 0.137(5) Uani 0.3 1 d D U P D 2
O10' O 0.3089(17) 0.2691(7) 0.3870(4) 0.129(8) Uani 0.3 1 d D U P D 2
O11' O 0.273(2) 0.2924(5) 0.4065(4) 0.117(7) Uani 0.3 1 d D U P D 2
O12' O 0.2143(19) 0.2911(6) 0.3832(4) 0.135(8) Uani 0.3 1 d D U P D 2
C105 C 0.1953(19) 0.2567(5) 0.4052(4) 0.144(6) Uani 0.3 1 d D U P D 2
F10' F 0.2484(19) 0.2544(6) 0.4152(4) 0.159(8) Uani 0.3 1 d D U P D 2
F11' F 0.181(2) 0.2455(6) 0.3927(4) 0.174(8) Uani 0.3 1 d D U P D 2
F12' F 0.1434(17) 0.2702(6) 0.4073(4) 0.145(7) Uani 0.3 1 d D U P D 2
S4A S 0.2475(16) 0.2643(5) 0.4038(3) 0.138(6) Uani 0.2 1 d D U P E 3
O11A O 0.273(3) 0.2846(7) 0.4099(6) 0.130(9) Uani 0.2 1 d D U P E 3
O10A O 0.299(3) 0.2508(9) 0.3983(7) 0.130(10) Uani 0.2 1 d D U P E 3
O12A O 0.179(2) 0.2600(10) 0.4086(6) 0.134(8) Uani 0.2 1 d D U P E 3
C205 C 0.221(2) 0.2797(7) 0.3829(5) 0.142(7) Uani 0.2 1 d D U P E 3
F10A F 0.184(3) 0.2953(8) 0.3888(6) 0.152(9) Uani 0.2 1 d D U P E 3
F11A F 0.286(2) 0.2858(8) 0.3802(5) 0.154(9) Uani 0.2 1 d D U P E 3
F12A F 0.193(3) 0.2623(8) 0.3788(5) 0.148(9) Uani 0.2 1 d D U P E 3
S1 S 0.5297(11) 0.2633(3) 0.48272(19) 0.123(4) Uani 0.570(10) 1 d D U P F 1
O1 O 0.5227(12) 0.2876(3) 0.4864(2) 0.171(6) Uani 0.570(10) 1 d D U P F 1
O2 O 0.6040(13) 0.2644(5) 0.4830(5) 0.141(7) Uani 0.570(10) 1 d D U P F 1
O3 O 0.4879(18) 0.2618(4) 0.4684(3) 0.112(7) Uani 0.570(10) 1 d D U P F 1
C101 C 0.4723(15) 0.2611(5) 0.5000(3) 0.137(5) Uani 0.570(10) 1 d D U P F 1
F2 F 0.5064(12) 0.2534(4) 0.5118(2) 0.154(6) Uani 0.570(10) 1 d D U P F 1
F1 F 0.4606(10) 0.2806(3) 0.5036(2) 0.158(6) Uani 0.570(10) 1 d D U P F 1
F3 F 0.4155(11) 0.2501(4) 0.4966(2) 0.131(6) Uani 0.570(10) 1 d D U P F 1
S1' S 0.5302(13) 0.2589(4) 0.4805(3) 0.128(5) Uani 0.430(10) 1 d D U P F 2
O1' O 0.479(2) 0.2672(6) 0.4705(5) 0.125(9) Uani 0.430(10) 1 d D U P F 2
O2' O 0.5921(16) 0.2711(6) 0.4842(6) 0.128(8) Uani 0.430(10) 1 d D U P F 2
O3' O 0.5489(12) 0.2374(4) 0.4772(3) 0.135(6) Uani 0.430(10) 1 d D U P F 2
C206 C 0.4961(17) 0.2481(5) 0.5005(3) 0.143(6) Uani 0.430(10) 1 d D U P F 2
F1' F 0.5478(14) 0.2496(5) 0.5100(3) 0.144(7) Uani 0.430(10) 1 d D U P F 2
F2' F 0.4291(15) 0.2511(5) 0.5028(4) 0.140(8) Uani 0.430(10) 1 d D U P F 2
F3' F 0.5028(13) 0.2282(4) 0.4955(3) 0.171(7) Uani 0.430(10) 1 d D U P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N13 Fe1 N1 89.4(4) . .
N13 Fe1 N14 81.1(4) . .
N1 Fe1 N14 94.4(4) . .
N13 Fe1 N2 95.4(4) . .
N1 Fe1 N2 81.1(4) . .
N14 Fe1 N2 174.4(4) . .
N13 Fe1 N16 173.9(4) . 2_655
N1 Fe1 N16 93.1(4) . 2_655
N14 Fe1 N16 93.2(4) . 2_655
N2 Fe1 N16 90.4(4) . 2_655
N13 Fe1 N15 96.9(4) . 2_655
N1 Fe1 N15 173.6(4) . 2_655
N14 Fe1 N15 87.6(4) . 2_655
N2 Fe1 N15 97.1(4) . 2_655
N16 Fe1 N15 80.6(4) 2_655 2_655
N12 Fe2 N4 172.9(4) . .
N12 Fe2 N6 88.9(4) . 2_655
N4 Fe2 N6 94.7(5) . 2_655
N12 Fe2 N11 81.2(4) . .
N4 Fe2 N11 92.5(4) . .
N6 Fe2 N11 93.1(4) 2_655 .
N12 Fe2 N5 97.0(4) . 2_655
N4 Fe2 N5 89.6(4) . 2_655
N6 Fe2 N5 81.4(4) 2_655 2_655
N11 Fe2 N5 174.3(4) . 2_655
N12 Fe2 N3 95.9(4) . .
N4 Fe2 N3 80.8(4) . .
N6 Fe2 N3 174.7(4) 2_655 .
N11 Fe2 N3 90.0(4) . .
N5 Fe2 N3 95.6(4) 2_655 .
C1 N1 C5 116.9(10) . .
C1 N1 Fe1 128.8(9) . .
C5 N1 Fe1 114.3(8) . .
C6 N2 C7 114.1(10) . .
C6 N2 Fe1 114.3(8) . .
C7 N2 Fe1 131.3(7) . .
C21 N3 C18 116.2(10) . .
C21 N3 Fe2 114.7(8) . .
C18 N3 Fe2 129.0(8) . .
C26 N4 C22 118.5(11) . .
C26 N4 Fe2 126.9(10) . .
C22 N4 Fe2 114.4(8) . .
C34 N5 C31 116.4(9) . .
C34 N5 Fe2 114.7(7) . 2_655
C31 N5 Fe2 128.8(7) . 2_655
C39 N6 C35 117.1(10) . .
C39 N6 Fe2 128.9(8) . 2_655
C35 N6 Fe2 113.9(7) . 2_655
C40 N7 C13 114.5(8) . .
C40 N7 P1 120.5(7) . .
C13 N7 P1 123.0(6) . .
C43 N8 C14 114.6(8) . .
C43 N8 P1 121.1(7) . .
C14 N8 P1 121.8(6) . .
C45 N9 C27 116.1(8) . .
C45 N9 P1 120.2(6) . .
C27 N9 P1 121.6(6) . .
C44 N10 C41 114.2(9) . .
C44 N10 C42 111.2(9) . .
C41 N10 C42 111.2(9) . .
C44 N10 P1 107.2(6) . .
C41 N10 P1 106.1(7) . .
C42 N10 P1 106.4(6) . .
N7 P1 N8 119.6(5) . .
N7 P1 N9 119.9(4) . .
N8 P1 N9 119.0(5) . .
N7 P1 N10 86.3(4) . .
N8 P1 N10 86.0(4) . .
N9 P1 N10 85.7(4) . .
N7 P1 H1P 94.7 . .
N8 P1 H1P 93.9 . .
N9 P1 H1P 93.4 . .
N10 P1 H1P 178.9 . .
N1 C1 C2 122.0(13) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C3 C2 C1 119.5(14) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C2 C3 C4 119.5(14) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C3 C4 C5 117.6(14) . .
C3 C4 H4 121.2 . .
C5 C4 H4 121.2 . .
N1 C5 C4 124.3(12) . .
N1 C5 C6 113.1(10) . .
C4 C5 C6 122.5(13) . .
N2 C6 C5 116.9(12) . .
N2 C6 H6 121.5 . .
C5 C6 H6 121.6 . .
C12 C7 C8 119.6(10) . .
C12 C7 N2 119.1(9) . .
C8 C7 N2 121.3(9) . .
C7 C8 C9 120.1(10) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C10 C9 C8 120.9(10) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C11 C10 C9 117.5(9) . .
C11 C10 C13 120.1(9) . .
C9 C10 C13 122.4(9) . .
C12 C11 C10 122.4(10) . .
C12 C11 H11 118.8 . .
C10 C11 H11 118.8 . .
C7 C12 C11 119.6(10) . .
C7 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
N7 C13 C10 112.4(9) . .
N7 C13 H13A 109.1 . .
C10 C13 H13A 109.1 . .
N7 C13 H13B 109.1 . .
C10 C13 H13B 109.1 . .
H13A C13 H13B 107.9 . .
N8 C14 C15 113.5(8) . .
N8 C14 H14A 108.9 . .
C15 C14 H14A 108.9 . .
N8 C14 H14B 108.9 . .
C15 C14 H14B 108.9 . .
H14A C14 H14B 107.7 . .
C20 C15 C16 117.4(9) . .
C20 C15 C14 122.9(9) . .
C16 C15 C14 119.7(9) . .
C17 C16 C15 121.3(10) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C18 C17 C16 120.1(10) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 119.4(10) . .
C17 C18 N3 120.2(9) . .
C19 C18 N3 120.2(9) . .
C20 C19 C18 119.8(10) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C19 C20 C15 121.9(10) . .
C19 C20 H20 119.0 . .
C15 C20 H20 119.0 . .
N3 C21 C22 117.6(12) . .
N3 C21 H21 121.2 . .
C22 C21 H21 121.2 . .
N4 C22 C23 122.2(12) . .
N4 C22 C21 112.3(11) . .
C23 C22 C21 125.5(13) . .
C24 C23 C22 117.7(14) . .
C24 C23 H23 121.1 . .
C22 C23 H23 121.1 . .
C25 C24 C23 120.1(15) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 120.8(15) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
N4 C26 C25 120.6(14) . .
N4 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
N9 C27 C28 111.7(8) . .
N9 C27 H27A 109.3 . .
C28 C27 H27A 109.3 . .
N9 C27 H27B 109.3 . .
C28 C27 H27B 109.3 . .
H27A C27 H27B 107.9 . .
C29 C28 C33 117.9(9) . .
C29 C28 C27 119.6(9) . .
C33 C28 C27 122.6(10) . .
C28 C29 C30 121.0(10) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C31 C30 C29 120.0(11) . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C31 C32 121.3(10) . .
C30 C31 N5 120.1(10) . .
C32 C31 N5 118.6(9) . .
C31 C32 C33 119.3(10) . .
C31 C32 H32 120.4 . .
C33 C32 H32 120.4 . .
C32 C33 C28 120.6(11) . .
C32 C33 H33 119.7 . .
C28 C33 H33 119.7 . .
N5 C34 C35 116.5(10) . .
N5 C34 H34 121.7 . .
C35 C34 H34 121.7 . .
N6 C35 C36 122.2(10) . .
N6 C35 C34 113.4(10) . .
C36 C35 C34 124.0(10) . .
C37 C36 C35 118.7(12) . .
C37 C36 H36 120.7 . .
C35 C36 H36 120.7 . .
C38 C37 C36 120.6(12) . .
C38 C37 H37 119.7 . .
C36 C37 H37 119.7 . .
C37 C38 C39 118.5(12) . .
C37 C38 H38 120.8 . .
C39 C38 H38 120.8 . .
N6 C39 C38 122.9(11) . .
N6 C39 H39 118.5 . .
C38 C39 H39 118.5 . .
N7 C40 C41 106.2(9) . .
N7 C40 H40A 110.5 . .
C41 C40 H40A 110.5 . .
N7 C40 H40B 110.5 . .
C41 C40 H40B 110.5 . .
H40A C40 H40B 108.7 . .
N10 C41 C40 106.8(9) . .
N10 C41 H41A 110.4 . .
C40 C41 H41A 110.4 . .
N10 C41 H41B 110.4 . .
C40 C41 H41B 110.4 . .
H41A C41 H41B 108.6 . .
N10 C42 C43 106.3(8) . .
N10 C42 H42A 110.5 . .
C43 C42 H42A 110.5 . .
N10 C42 H42B 110.5 . .
C43 C42 H42B 110.5 . .
H42A C42 H42B 108.7 . .
N8 C43 C42 104.8(9) . .
N8 C43 H43A 110.8 . .
C42 C43 H43A 110.8 . .
N8 C43 H43B 110.8 . .
C42 C43 H43B 110.8 . .
H43A C43 H43B 108.9 . .
N10 C44 C45 105.3(9) . .
N10 C44 H44A 110.7 . .
C45 C44 H44A 110.7 . .
N10 C44 H44B 110.7 . .
C45 C44 H44B 110.7 . .
H44A C44 H44B 108.8 . .
N9 C45 C44 105.2(8) . .
N9 C45 H45A 110.7 . .
C44 C45 H45A 110.7 . .
N9 C45 H45B 110.7 . .
C44 C45 H45B 110.7 . .
H45A C45 H45B 108.8 . .
C51 N11 C55 117.7(10) . .
C51 N11 Fe2 128.4(9) . .
C55 N11 Fe2 113.9(8) . .
C56 N12 C57 114.8(9) . .
C56 N12 Fe2 115.6(8) . .
C57 N12 Fe2 129.6(7) . .
C71 N13 C68 117.5(10) . .
C71 N13 Fe1 115.3(8) . .
C68 N13 Fe1 127.2(8) . .
C76 N14 C72 115.8(10) . .
C76 N14 Fe1 130.2(8) . .
C72 N14 Fe1 113.9(7) . .
C84 N15 C81 118.0(10) . .
C84 N15 Fe1 114.5(8) . 2_655
C81 N15 Fe1 127.5(8) . 2_655
C89 N16 C85 117.7(10) . .
C89 N16 Fe1 127.5(8) . 2_655
C85 N16 Fe1 114.7(7) . 2_655
C90 N17 C63 112.9(9) . .
C90 N17 P2 121.8(8) . .
C63 N17 P2 122.7(7) . .
C64 N18 C93 114.3(8) . .
C64 N18 P2 120.7(7) . .
C93 N18 P2 122.1(8) . .
C95 N19 C77 116.1(10) . .
C95 N19 P2 120.1(9) . .
C77 N19 P2 122.4(8) . .
C94 N20 C91 112.9(11) . .
C94 N20 C92 112.6(11) . .
C91 N20 C92 111.9(12) . .
C94 N20 P2 106.2(9) . .
C91 N20 P2 106.6(8) . .
C92 N20 P2 106.0(7) . .
N17 P2 N18 121.2(5) . .
N17 P2 N19 118.4(5) . .
N18 P2 N19 119.1(5) . .
N17 P2 N20 85.7(5) . .
N18 P2 N20 85.8(5) . .
N19 P2 N20 87.0(5) . .
N17 P2 H2P 94.7 . .
N18 P2 H2P 93.4 . .
N19 P2 H2P 93.5 . .
N20 P2 H2P 179.2 . .
N11 C51 C52 123.0(13) . .
N11 C51 H51 118.5 . .
C52 C51 H51 118.5 . .
C53 C52 C51 117.4(13) . .
C53 C52 H52 121.3 . .
C51 C52 H52 121.3 . .
C52 C53 C54 120.8(13) . .
C52 C53 H53 119.6 . .
C54 C53 H53 119.6 . .
C53 C54 C55 119.0(13) . .
C53 C54 H54 120.5 . .
C55 C54 H54 120.5 . .
N11 C55 C54 121.9(11) . .
N11 C55 C56 113.6(10) . .
C54 C55 C56 124.5(12) . .
N12 C56 C55 115.7(11) . .
N12 C56 H56 122.1 . .
C55 C56 H56 122.1 . .
C62 C57 C58 120.9(10) . .
C62 C57 N12 120.2(9) . .
C58 C57 N12 118.8(9) . .
C59 C58 C57 119.5(10) . .
C59 C58 H58 120.3 . .
C57 C58 H58 120.3 . .
C58 C59 C60 121.1(10) . .
C58 C59 H59 119.4 . .
C60 C59 H59 119.4 . .
C61 C60 C59 117.6(9) . .
C61 C60 C63 123.5(9) . .
C59 C60 C63 118.9(9) . .
C60 C61 C62 122.8(10) . .
C60 C61 H61 118.6 . .
C62 C61 H61 118.6 . .
C57 C62 C61 118.1(10) . .
C57 C62 H62 121.0 . .
C61 C62 H62 121.0 . .
N17 C63 C60 113.5(10) . .
N17 C63 H63A 108.9 . .
C60 C63 H63A 108.9 . .
N17 C63 H63B 108.9 . .
C60 C63 H63B 108.9 . .
H63A C63 H63B 107.7 . .
N18 C64 C65 114.6(9) . .
N18 C64 H64A 108.6 . .
C65 C64 H64A 108.6 . .
N18 C64 H64B 108.6 . .
C65 C64 H64B 108.6 . .
H64A C64 H64B 107.6 . .
C70 C65 C66 117.0(10) . .
C70 C65 C64 120.5(10) . .
C66 C65 C64 122.0(10) . .
C67 C66 C65 120.8(10) . .
C67 C66 H66 119.6 . .
C65 C66 H66 119.6 . .
C68 C67 C66 121.0(10) . .
C68 C67 H67 119.5 . .
C66 C67 H67 119.5 . .
C67 C68 C69 118.6(10) . .
C67 C68 N13 120.9(9) . .
C69 C68 N13 120.5(9) . .
C70 C69 C68 120.0(11) . .
C70 C69 H69 120.0 . .
C68 C69 H69 120.0 . .
C69 C70 C65 122.2(11) . .
C69 C70 H70 118.9 . .
C65 C70 H70 118.9 . .
N13 C71 C72 117.6(11) . .
N13 C71 H71 121.2 . .
C72 C71 H71 121.2 . .
N14 C72 C73 122.0(11) . .
N14 C72 C71 112.0(10) . .
C73 C72 C71 125.9(11) . .
C74 C73 C72 119.7(12) . .
C74 C73 H73 120.1 . .
C72 C73 H73 120.1 . .
C75 C74 C73 118.7(12) . .
C75 C74 H74 120.6 . .
C73 C74 H74 120.6 . .
C74 C75 C76 120.3(12) . .
C74 C75 H75 119.8 . .
C76 C75 H75 119.9 . .
N14 C76 C75 123.4(11) . .
N14 C76 H76 118.3 . .
C75 C76 H76 118.3 . .
N19 C77 C78 111.0(11) . .
N19 C77 H77A 109.4 . .
C78 C77 H77A 109.4 . .
N19 C77 H77B 109.4 . .
C78 C77 H77B 109.4 . .
H77A C77 H77B 108.0 . .
C79 C78 C83 116.0(10) . .
C79 C78 C77 124.0(10) . .
C83 C78 C77 119.8(10) . .
C78 C79 C80 122.1(10) . .
C78 C79 H79 119.0 . .
C80 C79 H79 119.0 . .
C81 C80 C79 120.2(10) . .
C81 C80 H80 119.9 . .
C79 C80 H80 119.9 . .
C80 C81 C82 119.6(10) . .
C80 C81 N15 122.6(9) . .
C82 C81 N15 117.7(9) . .
C83 C82 C81 120.0(11) . .
C83 C82 H82 120.0 . .
C81 C82 H82 120.0 . .
C82 C83 C78 121.8(11) . .
C82 C83 H83 119.1 . .
C78 C83 H83 119.1 . .
N15 C84 C85 116.8(11) . .
N15 C84 H84 121.6 . .
C85 C84 H84 121.6 . .
N16 C85 C86 121.6(11) . .
N16 C85 C84 113.0(10) . .
C86 C85 C84 125.3(11) . .
C87 C86 C85 119.2(12) . .
C87 C86 H86 120.4 . .
C85 C86 H86 120.4 . .
C88 C87 C86 120.3(13) . .
C88 C87 H87 119.8 . .
C86 C87 H87 119.8 . .
C87 C88 C89 118.3(13) . .
C87 C88 H88 120.8 . .
C89 C88 H88 120.8 . .
N16 C89 C88 122.7(12) . .
N16 C89 H89 118.6 . .
C88 C89 H89 118.6 . .
N17 C90 C91 105.6(11) . .
N17 C90 H90A 110.6 . .
C91 C90 H90A 110.6 . .
N17 C90 H90B 110.6 . .
C91 C90 H90B 110.6 . .
H90A C90 H90B 108.7 . .
N20 C91 C90 107.1(10) . .
N20 C91 H91A 110.3 . .
C90 C91 H91A 110.3 . .
N20 C91 H91B 110.3 . .
C90 C91 H91B 110.3 . .
H91A C91 H91B 108.5 . .
N20 C92 C93 107.4(10) . .
N20 C92 H92A 110.2 . .
C93 C92 H92A 110.2 . .
N20 C92 H92B 110.2 . .
C93 C92 H92B 110.2 . .
H92A C92 H92B 108.5 . .
N18 C93 C92 104.6(10) . .
N18 C93 H93A 110.8 . .
C92 C93 H93A 110.8 . .
N18 C93 H93B 110.8 . .
C92 C93 H93B 110.8 . .
H93A C93 H93B 108.9 . .
N20 C94 C95 106.9(11) . .
N20 C94 H94A 110.3 . .
C95 C94 H94A 110.3 . .
N20 C94 H94B 110.3 . .
C95 C94 H94B 110.3 . .
H94A C94 H94B 108.6 . .
N19 C95 C94 107.0(11) . .
N19 C95 H95A 110.3 . .
C94 C95 H95A 110.3 . .
N19 C95 H95B 110.3 . .
C94 C95 H95B 110.3 . .
H95A C95 H95B 108.6 . .
F15 P3 F14 96.5(6) . 2
F15 P3 F14 96.5(6) . .
F14 P3 F14 167.0(12) 2 .
F15 P3 F16 92.4(7) . .
F14 P3 F16 84.1(8) 2 .
F14 P3 F16 95.4(8) . .
F15 P3 F16 92.4(7) . 2
F14 P3 F16 95.4(8) 2 2
F14 P3 F16 84.1(8) . 2
F16 P3 F16 175.2(13) . 2
F15 P3 F13 180.0 . .
F14 P3 F13 83.5(6) 2 .
F14 P3 F13 83.5(6) . .
F16 P3 F13 87.6(7) . .
F16 P3 F13 87.6(7) 2 .
F21 P4 F21 83(2) 3_655 .
F21 P4 F19 93.0(13) 3_655 3_655
F21 P4 F19 175.3(16) . 3_655
F21 P4 F19 175.3(16) 3_655 .
F21 P4 F19 93.0(13) . .
F19 P4 F19 91(2) 3_655 .
F21 P4 F20 85.2(11) 3_655 3_655
F21 P4 F20 90.5(12) . 3_655
F19 P4 F20 92.1(12) 3_655 3_655
F19 P4 F20 92.0(12) . 3_655
F21 P4 F20 90.5(12) 3_655 .
F21 P4 F20 85.2(11) . .
F19 P4 F20 92.0(12) 3_655 .
F19 P4 F20 92.1(12) . .
F20 P4 F20 174.2(19) 3_655 .
O6 S2 O4 112.5(18) . .
O6 S2 O5 110(2) . .
O4 S2 O5 116.1(14) . .
O6 S2 C102 102.6(19) . .
O4 S2 C102 108.3(13) . .
O5 S2 C102 106.4(15) . .
F6 C102 F4 114(2) . .
F6 C102 F5 104(2) . .
F4 C102 F5 109(2) . .
F6 C102 S2 110.2(16) . .
F4 C102 S2 111.7(17) . .
F5 C102 S2 106.2(17) . .
O4' S2' O6' 123(3) . .
O4' S2' O5' 113(2) . .
O6' S2' O5' 116(3) . .
O4' S2' C202 91(2) . .
O6' S2' C202 106(3) . .
O5' S2' C202 99.8(16) . .
F5' C202 F6' 128(3) . .
F5' C202 F4' 105(3) . .
F6' C202 F4' 110(3) . .
F5' C202 S2' 108(2) . .
F6' C202 S2' 103(2) . .
F4' C202 S2' 100(2) . .
O7 S3 O9 115.5 . .
O7 S3 O8 115.5 . .
O9 S3 O8 115.5 . .
O7 S3 C103 102.4 . .
O9 S3 C103 102.4 . .
O8 S3 C103 102.4 . .
F8 C103 F9 107.0 . .
F8 C103 F7 107.0 . .
F9 C103 F7 107.0 . .
F8 C103 S3 111.9 . .
F9 C103 S3 111.9 . .
F7 C103 S3 111.9 . .
O12 S4 O10 108.7(18) . .
O12 S4 O11 97.4(17) . .
O10 S4 O11 138(2) . .
O12 S4 C104 101.8(16) . .
O10 S4 C104 99.6(17) . .
O11 S4 C104 106.5(14) . .
F12 C104 F10 116(3) . .
F12 C104 F11 115(3) . .
F10 C104 F11 107(3) . .
F12 C104 S4 107(2) . .
F10 C104 S4 103(2) . .
F11 C104 S4 109(2) . .
O12' S4' O11' 110(2) . .
O12' S4' O10' 108(2) . .
O11' S4' O10' 111(2) . .
O12' S4' C105 118(2) . .
O11' S4' C105 105(2) . .
O10' S4' C105 105(2) . .
F12' C105 F10' 123(3) . .
F12' C105 F11' 109(3) . .
F10' C105 F11' 128(4) . .
F12' C105 S4' 87(2) . .
F10' C105 S4' 90(2) . .
F11' C105 S4' 98(3) . .
O10A S4A O12A 129(4) . .
O10A S4A O11A 117(4) . .
O12A S4A O11A 112(3) . .
O10A S4A C205 100(3) . .
O12A S4A C205 97(3) . .
O11A S4A C205 87(2) . .
F12A C205 F11A 127(4) . .
F12A C205 F10A 123(4) . .
F11A C205 F10A 109(4) . .
F12A C205 S4A 85(3) . .
F11A C205 S4A 94(3) . .
F10A C205 S4A 99(3) . .
O2 S1 O3 124(2) . .
O2 S1 O1 91.6(17) . .
O3 S1 O1 100.4(17) . .
O2 S1 C101 125(2) . .
O3 S1 C101 111(2) . .
O1 S1 C101 82.6(14) . .
F2 C101 F3 111(2) . .
F2 C101 F1 105(2) . .
F3 C101 F1 116(3) . .
F2 C101 S1 112(2) . .
F3 C101 S1 110(2) . .
F1 C101 S1 102.3(18) . .
O1' S1' O2' 119(3) . .
O1' S1' O3' 114(2) . .
O2' S1' O3' 112(2) . .
O1' S1' C206 117(3) . .
O2' S1' C206 105(2) . .
O3' S1' C206 84.7(16) . .
F1' C206 F2' 129(3) . .
F1' C206 F3' 102(3) . .
F2' C206 F3' 106(3) . .
F1' C206 S1' 106(2) . .
F2' C206 S1' 114(3) . .
F3' C206 S1' 91.8(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N13 1.964(9) .
Fe1 N1 1.966(10) .
Fe1 N14 1.966(9) .
Fe1 N2 1.970(9) .
Fe1 N16 1.977(9) 2_655
Fe1 N15 1.995(9) 2_655
Fe2 N12 1.946(9) .
Fe2 N4 1.963(11) .
Fe2 N6 1.971(10) 2_655
Fe2 N11 1.978(10) .
Fe2 N5 1.980(9) 2_655
Fe2 N3 1.988(10) .
N1 C1 1.330(13) .
N1 C5 1.364(14) .
N2 C6 1.307(13) .
N2 C7 1.442(12) .
N3 C21 1.282(13) .
N3 C18 1.445(12) .
N4 C26 1.339(13) .
N4 C22 1.382(14) .
N5 C34 1.297(12) .
N5 C31 1.453(12) .
N5 Fe2 1.980(9) 2_655
N6 C39 1.348(10) .
N6 C35 1.368(12) .
N6 Fe2 1.972(10) 2_655
N7 C40 1.440(12) .
N7 C13 1.466(12) .
N7 P1 1.665(8) .
N8 C43 1.467(12) .
N8 C14 1.467(11) .
N8 P1 1.667(8) .
N9 C45 1.459(12) .
N9 C27 1.481(9) .
N9 P1 1.674(8) .
N10 C44 1.455(13) .
N10 C41 1.470(13) .
N10 C42 1.483(13) .
N10 P1 1.975(8) .
P1 H1P 1.2958 .
C1 C2 1.415(16) .
C1 H1 0.9500 .
C2 C3 1.371(17) .
C2 H2 0.9500 .
C3 C4 1.380(16) .
C3 H3 0.9500 .
C4 C5 1.386(15) .
C4 H4 0.9500 .
C5 C6 1.431(15) .
C6 H6 0.9500 .
C7 C12 1.371(13) .
C7 C8 1.382(13) .
C8 C9 1.390(13) .
C8 H8 0.9500 .
C9 C10 1.384(12) .
C9 H9 0.9500 .
C10 C11 1.378(13) .
C10 C13 1.508(13) .
C11 C12 1.378(11) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.509(11) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C20 1.375(13) .
C15 C16 1.397(12) .
C16 C17 1.371(12) .
C16 H16 0.9500 .
C17 C18 1.370(13) .
C17 H17 0.9500 .
C18 C19 1.390(13) .
C19 C20 1.365(13) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.440(15) .
C21 H21 0.9500 .
C22 C23 1.394(13) .
C23 C24 1.378(16) .
C23 H23 0.9500 .
C24 C25 1.359(14) .
C24 H24 0.9500 .
C25 C26 1.393(13) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.509(11) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.381(13) .
C28 C33 1.396(13) .
C29 C30 1.382(13) .
C29 H29 0.9500 .
C30 C31 1.342(13) .
C30 H30 0.9500 .
C31 C32 1.373(13) .
C32 C33 1.383(11) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.452(14) .
C34 H34 0.9500 .
C35 C36 1.392(15) .
C36 C37 1.365(15) .
C36 H36 0.9500 .
C37 C38 1.365(12) .
C37 H37 0.9500 .
C38 C39 1.392(15) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.497(14) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.512(14) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.524(14) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
N11 C51 1.349(13) .
N11 C55 1.361(14) .
N12 C56 1.317(12) .
N12 C57 1.456(12) .
N13 C71 1.266(12) .
N13 C68 1.446(12) .
N14 C76 1.345(12) .
N14 C72 1.377(13) .
N15 C84 1.289(12) .
N15 C81 1.462(12) .
N15 Fe1 1.995(9) 2_655
N16 C89 1.354(11) .
N16 C85 1.354(11) .
N16 Fe1 1.977(9) 2_655
N17 C90 1.449(13) .
N17 C63 1.458(12) .
N17 P2 1.661(8) .
N18 C64 1.463(12) .
N18 C93 1.467(13) .
N18 P2 1.666(8) .
N19 C95 1.443(14) .
N19 C77 1.480(12) .
N19 P2 1.670(9) .
N20 C94 1.463(14) .
N20 C91 1.473(14) .
N20 C92 1.480(14) .
N20 P2 1.978(10) .
P2 H2P 1.3006 .
C51 C52 1.408(15) .
C51 H51 0.9500 .
C52 C53 1.362(17) .
C52 H52 0.9500 .
C53 C54 1.381(13) .
C53 H53 0.9500 .
C54 C55 1.382(15) .
C54 H54 0.9500 .
C55 C56 1.437(15) .
C56 H56 0.9500 .
C57 C62 1.373(13) .
C57 C58 1.385(13) .
C58 C59 1.383(13) .
C58 H58 0.9500 .
C59 C60 1.384(13) .
C59 H59 0.9500 .
C60 C61 1.377(12) .
C60 C63 1.506(13) .
C61 C62 1.389(11) .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.501(11) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C70 1.379(13) .
C65 C66 1.404(13) .
C66 C67 1.368(13) .
C66 H66 0.9500 .
C67 C68 1.368(13) .
C67 H67 0.9500 .
C68 C69 1.399(13) .
C69 C70 1.359(13) .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 C72 1.446(14) .
C71 H71 0.9500 .
C72 C73 1.395(14) .
C73 C74 1.366(15) .
C73 H73 0.9500 .
C74 C75 1.349(14) .
C74 H74 0.9500 .
C75 C76 1.382(12) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 C78 1.514(14) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 C79 1.369(13) .
C78 C83 1.384(14) .
C79 C80 1.379(13) .
C79 H79 0.9500 .
C80 C81 1.337(12) .
C80 H80 0.9500 .
C81 C82 1.366(13) .
C82 C83 1.366(12) .
C82 H82 0.9500 .
C83 H83 0.9500 .
C84 C85 1.456(14) .
C84 H84 0.9500 .
C85 C86 1.380(14) .
C86 C87 1.365(15) .
C86 H86 0.9500 .
C87 C88 1.365(13) .
C87 H87 0.9500 .
C88 C89 1.375(15) .
C88 H88 0.9500 .
C89 H89 0.9500 .
C90 C91 1.501(16) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 C93 1.514(15) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C95 1.526(16) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
P3 F15 1.545(17) .
P3 F14 1.632(13) 2
P3 F14 1.632(13) .
P3 F16 1.699(18) .
P3 F16 1.699(18) 2
P3 F13 1.777(19) .
P4 F21 1.41(2) 3_655
P4 F21 1.41(2) .
P4 F19 1.46(2) 3_655
P4 F19 1.46(2) .
P4 F20 1.563(19) 3_655
P4 F20 1.563(19) .
S2 O6 1.43(2) .
S2 O4 1.44(2) .
S2 O5 1.48(2) .
S2 C102 1.90(2) .
C102 F6 1.26(2) .
C102 F4 1.27(2) .
C102 F5 1.34(3) .
S2' O4' 1.40(3) .
S2' O6' 1.44(3) .
S2' O5' 1.46(2) .
S2' C202 1.99(3) .
C202 F5' 1.22(3) .
C202 F6' 1.27(3) .
C202 F4' 1.30(3) .
S3 O7 1.4448 .
S3 O9 1.4451 .
S3 O8 1.4452 .
S3 C103 1.8515 .
C103 F8 1.3379 .
C103 F9 1.3384 .
C103 F7 1.3388 .
S4 O12 1.38(2) .
S4 O10 1.42(3) .
S4 O11 1.44(2) .
S4 C104 1.97(3) .
C104 F12 1.24(3) .
C104 F10 1.32(3) .
C104 F11 1.36(3) .
S4' O12' 1.38(2) .
S4' O11' 1.39(2) .
S4' O10' 1.44(2) .
S4' C105 2.00(3) .
C105 F12' 1.31(3) .
C105 F10' 1.31(3) .
C105 F11' 1.32(3) .
S4A O10A 1.38(3) .
S4A O12A 1.38(3) .
S4A O11A 1.48(3) .
S4A C205 2.10(3) .
C205 F12A 1.29(3) .
C205 F11A 1.30(3) .
C205 F10A 1.32(3) .
S1 O2 1.39(2) .
S1 O3 1.45(2) .
S1 O1 1.60(2) .
S1 C101 1.83(3) .
C101 F2 1.29(3) .
C101 F3 1.31(3) .
C101 F1 1.31(3) .
S1' O1' 1.39(3) .
S1' O2' 1.43(3) .
S1' O3' 1.45(2) .
S1' C206 1.95(3) .
C206 F1' 1.26(3) .
C206 F2' 1.28(3) .
C206 F3' 1.36(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
C40 N7 P1 N8 -80.4(10) .
C13 N7 P1 N8 82.4(9) .
C40 N7 P1 N9 85.8(9) .
C13 N7 P1 N9 -111.4(8) .
C40 N7 P1 N10 2.9(9) .
C13 N7 P1 N10 165.7(8) .
C43 N8 P1 N7 85.7(10) .
C14 N8 P1 N7 -113.2(8) .
C43 N8 P1 N9 -80.6(10) .
C14 N8 P1 N9 80.6(9) .
C43 N8 P1 N10 2.3(9) .
C14 N8 P1 N10 163.4(8) .
C45 N9 P1 N7 -80.1(9) .
C27 N9 P1 N7 82.8(8) .
C45 N9 P1 N8 86.1(9) .
C27 N9 P1 N8 -111.0(8) .
C45 N9 P1 N10 3.1(9) .
C27 N9 P1 N10 166.0(8) .
C5 N1 C1 C2 4(2) .
Fe1 N1 C1 C2 -178.0(13) .
N1 C1 C2 C3 -3(3) .
C1 C2 C3 C4 -1(3) .
C2 C3 C4 C5 4(3) .
C1 N1 C5 C4 -1(2) .
Fe1 N1 C5 C4 -179.4(13) .
C1 N1 C5 C6 -178.1(12) .
Fe1 N1 C5 C6 3.4(15) .
C3 C4 C5 N1 -3(3) .
C3 C4 C5 C6 174.1(16) .
C7 N2 C6 C5 172.2(10) .
Fe1 N2 C6 C5 -3.0(14) .
N1 C5 C6 N2 -0.2(17) .
C4 C5 C6 N2 -177.5(14) .
C6 N2 C7 C12 -60.4(14) .
Fe1 N2 C7 C12 113.7(11) .
C6 N2 C7 C8 120.2(12) .
Fe1 N2 C7 C8 -65.6(14) .
C12 C7 C8 C9 -0.2(17) .
N2 C7 C8 C9 179.1(10) .
C7 C8 C9 C10 0.7(18) .
C8 C9 C10 C11 -1.3(17) .
C8 C9 C10 C13 178.9(10) .
C9 C10 C11 C12 1.5(18) .
C13 C10 C11 C12 -178.7(11) .
C8 C7 C12 C11 0.4(18) .
N2 C7 C12 C11 -178.9(11) .
C10 C11 C12 C7 -1.1(19) .
C40 N7 C13 C10 65.4(12) .
P1 N7 C13 C10 -98.3(9) .
C11 C10 C13 N7 70.8(13) .
C9 C10 C13 N7 -109.4(12) .
C43 N8 C14 C15 71.9(12) .
P1 N8 C14 C15 -90.4(10) .
N8 C14 C15 C20 -93.2(12) .
N8 C14 C15 C16 87.0(12) .
C20 C15 C16 C17 0.0(16) .
C14 C15 C16 C17 179.8(10) .
C15 C16 C17 C18 0.5(17) .
C16 C17 C18 C19 -0.2(17) .
C16 C17 C18 N3 -176.5(10) .
C21 N3 C18 C17 -75.4(15) .
Fe2 N3 C18 C17 100.6(12) .
C21 N3 C18 C19 108.4(13) .
Fe2 N3 C18 C19 -75.6(13) .
C17 C18 C19 C20 -0.7(17) .
N3 C18 C19 C20 175.6(11) .
C18 C19 C20 C15 1.3(18) .
C16 C15 C20 C19 -0.9(17) .
C14 C15 C20 C19 179.3(10) .
C18 N3 C21 C22 175.0(11) .
Fe2 N3 C21 C22 -1.6(16) .
C26 N4 C22 C23 1(2) .
Fe2 N4 C22 C23 -174.6(13) .
C26 N4 C22 C21 179.7(12) .
Fe2 N4 C22 C21 3.6(16) .
N3 C21 C22 N4 -1.3(19) .
N3 C21 C22 C23 176.8(15) .
N4 C22 C23 C24 -1(3) .
C21 C22 C23 C24 -179.1(17) .
C22 C23 C24 C25 2(3) .
C23 C24 C25 C26 -4(3) .
C22 N4 C26 C25 -3(2) .
Fe2 N4 C26 C25 172.4(12) .
C24 C25 C26 N4 5(3) .
C45 N9 C27 C28 70.7(12) .
P1 N9 C27 C28 -92.9(10) .
N9 C27 C28 C29 85.0(12) .
N9 C27 C28 C33 -94.6(12) .
C33 C28 C29 C30 1.3(16) .
C27 C28 C29 C30 -178.3(9) .
C28 C29 C30 C31 -0.9(16) .
C29 C30 C31 C32 0.5(17) .
C29 C30 C31 N5 -179.5(9) .
C34 N5 C31 C30 -77.8(13) .
Fe2 N5 C31 C30 99.1(11) 2_655
C34 N5 C31 C32 102.2(13) .
Fe2 N5 C31 C32 -80.9(12) 2_655
C30 C31 C32 C33 -0.6(17) .
N5 C31 C32 C33 179.4(10) .
C31 C32 C33 C28 1.1(17) .
C29 C28 C33 C32 -1.4(16) .
C27 C28 C33 C32 178.2(10) .
C31 N5 C34 C35 175.3(10) .
Fe2 N5 C34 C35 -2.0(15) 2_655
C39 N6 C35 C36 -2(2) .
Fe2 N6 C35 C36 174.2(11) 2_655
C39 N6 C35 C34 -175.7(12) .
Fe2 N6 C35 C34 1.0(15) 2_655
N5 C34 C35 N6 0.7(18) .
N5 C34 C35 C36 -172.4(13) .
N6 C35 C36 C37 2(2) .
C34 C35 C36 C37 174.5(15) .
C35 C36 C37 C38 -1(3) .
C36 C37 C38 C39 1(3) .
C35 N6 C39 C38 2(2) .
Fe2 N6 C39 C38 -173.7(12) 2_655
C37 C38 C39 N6 -2(3) .
C13 N7 C40 C41 171.3(9) .
P1 N7 C40 C41 -24.5(13) .
C44 N10 C41 C40 -154.1(10) .
C42 N10 C41 C40 79.1(12) .
P1 N10 C41 C40 -36.2(11) .
N7 C40 C41 N10 38.3(13) .
C44 N10 C42 C43 78.0(12) .
C41 N10 C42 C43 -153.5(10) .
P1 N10 C42 C43 -38.4(11) .
C14 N8 C43 C42 172.8(9) .
P1 N8 C43 C42 -24.7(13) .
N10 C42 C43 N8 39.4(13) .
C41 N10 C44 C45 78.2(11) .
C42 N10 C44 C45 -155.0(9) .
P1 N10 C44 C45 -39.1(10) .
C27 N9 C45 C44 170.2(9) .
P1 N9 C45 C44 -26.0(12) .
N10 C44 C45 N9 40.7(12) .
C90 N17 P2 N18 -81.0(12) .
C63 N17 P2 N18 79.5(11) .
C90 N17 P2 N19 85.7(13) .
C63 N17 P2 N19 -113.8(9) .
C90 N17 P2 N20 1.5(12) .
C63 N17 P2 N20 162.0(10) .
C64 N18 P2 N17 -119.3(8) .
C93 N18 P2 N17 81.3(11) .
C64 N18 P2 N19 74.1(10) .
C93 N18 P2 N19 -85.3(11) .
C64 N18 P2 N20 158.3(8) .
C93 N18 P2 N20 -1.1(10) .
C95 N19 P2 N17 -84.9(12) .
C77 N19 P2 N17 81.1(10) .
C95 N19 P2 N18 82.0(12) .
C77 N19 P2 N18 -111.9(9) .
C95 N19 P2 N20 -1.5(11) .
C77 N19 P2 N20 164.6(9) .
C55 N11 C51 C52 1(2) .
Fe2 N11 C51 C52 178.2(11) .
N11 C51 C52 C53 1(2) .
C51 C52 C53 C54 -2(2) .
C52 C53 C54 C55 2(3) .
C51 N11 C55 C54 -2(2) .
Fe2 N11 C55 C54 -179.4(11) .
C51 N11 C55 C56 179.5(12) .
Fe2 N11 C55 C56 1.7(15) .
C53 C54 C55 N11 0(2) .
C53 C54 C55 C56 179.2(14) .
C57 N12 C56 C55 177.0(10) .
Fe2 N12 C56 C55 -2.1(14) .
N11 C55 C56 N12 0.3(17) .
C54 C55 C56 N12 -178.6(13) .
C56 N12 C57 C62 109.1(13) .
Fe2 N12 C57 C62 -71.9(13) .
C56 N12 C57 C58 -75.5(14) .
Fe2 N12 C57 C58 103.5(11) .
C62 C57 C58 C59 -1.4(18) .
N12 C57 C58 C59 -176.8(10) .
C57 C58 C59 C60 -1.5(18) .
C58 C59 C60 C61 2.7(18) .
C58 C59 C60 C63 -175.3(11) .
C59 C60 C61 C62 -1.3(18) .
C63 C60 C61 C62 176.7(11) .
C58 C57 C62 C61 2.8(18) .
N12 C57 C62 C61 178.2(10) .
C60 C61 C62 C57 -1.5(19) .
C90 N17 C63 C60 71.8(13) .
P2 N17 C63 C60 -90.2(11) .
C61 C60 C63 N17 -98.2(12) .
C59 C60 C63 N17 79.7(13) .
C93 N18 C64 C65 82.6(12) .
P2 N18 C64 C65 -78.3(11) .
N18 C64 C65 C70 93.9(14) .
N18 C64 C65 C66 -78.3(14) .
C70 C65 C66 C67 6.0(18) .
C64 C65 C66 C67 178.5(11) .
C65 C66 C67 C68 -6(2) .
C66 C67 C68 C69 3.9(19) .
C66 C67 C68 N13 -178.4(11) .
C71 N13 C68 C67 93.7(14) .
Fe1 N13 C68 C67 -83.4(13) .
C71 N13 C68 C69 -88.7(14) .
Fe1 N13 C68 C69 94.2(12) .
C67 C68 C69 C70 -3(2) .
N13 C68 C69 C70 179.2(12) .
C68 C69 C70 C65 4(2) .
C66 C65 C70 C69 -5(2) .
C64 C65 C70 C69 -177.9(13) .
C68 N13 C71 C72 179.6(10) .
Fe1 N13 C71 C72 -3.0(14) .
C76 N14 C72 C73 -0.6(17) .
Fe1 N14 C72 C73 175.6(10) .
C76 N14 C72 C71 -177.8(10) .
Fe1 N14 C72 C71 -1.6(12) .
N13 C71 C72 N14 3.0(16) .
N13 C71 C72 C73 -173.9(12) .
N14 C72 C73 C74 0(2) .
C71 C72 C73 C74 177.0(12) .
C72 C73 C74 C75 2(2) .
C73 C74 C75 C76 -3(2) .
C72 N14 C76 C75 -0.8(17) .
Fe1 N14 C76 C75 -176.3(9) .
C74 C75 C76 N14 2.7(19) .
C95 N19 C77 C78 73.6(14) .
P2 N19 C77 C78 -93.0(11) .
N19 C77 C78 C79 -106.9(15) .
N19 C77 C78 C83 79.5(19) .
C83 C78 C79 C80 -4(2) .
C77 C78 C79 C80 -177.5(13) .
C78 C79 C80 C81 -1.5(19) .
C79 C80 C81 C82 5(2) .
C79 C80 C81 N15 180.0(11) .
C84 N15 C81 C80 108.7(13) .
Fe1 N15 C81 C80 -70.0(14) 2_655
C84 N15 C81 C82 -75.8(16) .
Fe1 N15 C81 C82 105.5(13) 2_655
C80 C81 C82 C83 -2(3) .
N15 C81 C82 C83 -177.9(17) .
C81 C82 C83 C78 -3(3) .
C79 C78 C83 C82 6(3) .
C77 C78 C83 C82 -179.9(17) .
C81 N15 C84 C85 175.1(9) .
Fe1 N15 C84 C85 -6.0(13) 2_655
C89 N16 C85 C86 1.4(18) .
Fe1 N16 C85 C86 -177.2(9) 2_655
C89 N16 C85 C84 179.2(11) .
Fe1 N16 C85 C84 0.6(13) 2_655
N15 C84 C85 N16 3.6(15) .
N15 C84 C85 C86 -178.6(11) .
N16 C85 C86 C87 1.2(19) .
C84 C85 C86 C87 -176.4(12) .
C85 C86 C87 C88 -3(2) .
C86 C87 C88 C89 2(2) .
C85 N16 C89 C88 -2.0(19) .
Fe1 N16 C89 C88 176.4(10) 2_655
C87 C88 C89 N16 0(2) .
C63 N17 C90 C91 175.3(12) .
P2 N17 C90 C91 -22.4(18) .
C94 N20 C91 C90 -152.1(13) .
C92 N20 C91 C90 79.6(16) .
P2 N20 C91 C90 -35.9(15) .
N17 C90 C91 N20 36.6(18) .
C94 N20 C92 C93 77.7(14) .
C91 N20 C92 C93 -153.9(11) .
P2 N20 C92 C93 -38.0(12) .
C64 N18 C93 C92 179.1(10) .
P2 N18 C93 C92 -20.3(14) .
N20 C92 C93 N18 36.8(14) .
C91 N20 C94 C95 80.7(16) .
C92 N20 C94 C95 -151.4(12) .
P2 N20 C94 C95 -35.7(14) .
C77 N19 C95 C94 174.2(11) .
P2 N19 C95 C94 -18.9(17) .
N20 C94 C95 N19 35.3(17) .
O6 S2 C102 F6 42(3) .
O4 S2 C102 F6 -77(2) .
O5 S2 C102 F6 157.7(19) .
O6 S2 C102 F4 171(2) .
O4 S2 C102 F4 51(2) .
O5 S2 C102 F4 -74(2) .
O6 S2 C102 F5 -70(2) .
O4 S2 C102 F5 170.7(16) .
O5 S2 C102 F5 45(2) .
O7 S3 C103 F8 -60.0 .
O9 S3 C103 F8 60.0 .
O8 S3 C103 F8 180.0 .
O7 S3 C103 F9 60.0 .
O9 S3 C103 F9 -180.0 .
O8 S3 C103 F9 -60.0 .
O7 S3 C103 F7 180.0 .
O9 S3 C103 F7 -60.0 .
O8 S3 C103 F7 60.0 .
O2 S1 C101 F2 -23(3) .
O3 S1 C101 F2 152(2) .
O1 S1 C101 F2 -110(2) .
O2 S1 C101 F3 -147(3) .
O3 S1 C101 F3 28(3) .
O1 S1 C101 F3 126(3) .
O2 S1 C101 F1 89(3) .
O3 S1 C101 F1 -96(2) .
O1 S1 C101 F1 3(2) .
