#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/28/4342802.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_4342802
loop_
_publ_author_name
'Rivada-Wheelaghan, Orestes'
'Dauth, Alexander'
'Leitus, Gregory'
'Diskin-Posner, Yael'
'Milstein, David'
_publ_section_title
;
 Synthesis and reactivity of iron complexes with a new pyrazine-based
 pincer ligand, and application in catalytic low-pressure hydrogenation of
 carbon dioxide.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4526
_journal_page_last               4538
_journal_paper_doi               10.1021/acs.inorgchem.5b00366
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C138 H252 Fe6 N12 O6 P12'
_chemical_formula_sum            'C138 H252 Fe6 N12 O6 P12'
_chemical_formula_weight         2882.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.1670(8)
_cell_length_b                   31.1670(8)
_cell_length_c                   19.4711(4)
_cell_measurement_reflns_used    51862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      1.67
_cell_volume                     18913.9(8)
_computing_cell_refinement       APEX2
_computing_data_collection       'Collect package Bruker'
_computing_data_reduction        APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX - II KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64201
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.9344
_exptl_absorpt_correction_T_min  0.8455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6192
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         16971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0812P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                11345
_reflns_number_total             16971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00366_si_002.cif
_cod_data_source_block           m1674_sq_d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342799--4342802.cif.
;
_cod_original_sg_symbol_Hall     -P4bc
_cod_original_sg_symbol_H-M      P4(2)/n
_cod_database_code               4342802
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x+1/2, -y+1/2, z'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'
'x-1/2, y-1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.628847(15) 0.642432(15) 0.91545(2) 0.01608(12) Uani 1 1 d .
H1FE H 0.6442 0.6768 0.9713 0.034(10) Uiso 1 1 d R
P1 P 0.64037(3) 0.59926(3) 1.00501(4) 0.0193(2) Uani 1 1 d .
P2 P 0.61388(3) 0.70578(3) 0.86421(4) 0.0202(2) Uani 1 1 d .
N1 N 0.57283(8) 0.65242(8) 0.96556(12) 0.0159(6) Uani 1 1 d .
N2 N 0.49722(9) 0.67197(8) 1.04084(12) 0.0176(6) Uani 1 1 d .
C1 C 0.58491(11) 0.58822(11) 1.03130(17) 0.0233(8) Uani 1 1 d .
H1A H 0.5738 0.5629 1.0061 0.028 Uiso 1 1 calc R
H1B H 0.5839 0.5818 1.0811 0.028 Uiso 1 1 calc R
C2 C 0.55817(10) 0.62591(10) 1.01623(15) 0.0168(7) Uani 1 1 d .
C3 C 0.52061(11) 0.63508(10) 1.05165(16) 0.0186(7) Uani 1 1 d .
H3 H 0.5106 0.6150 1.0848 0.022 Uiso 1 1 calc R
C4 C 0.51423(11) 0.69911(11) 0.99575(16) 0.0200(7) Uani 1 1 d .
H4 H 0.4997 0.7255 0.9880 0.024 Uiso 1 1 calc R
C5 C 0.55243(10) 0.69149(10) 0.95851(15) 0.0178(7) Uani 1 1 d .
C6 C 0.57052(12) 0.72301(12) 0.91657(18) 0.0292(9) Uani 1 1 d .
H6 H 0.5603 0.7517 0.9161 0.035 Uiso 1 1 calc R
C7 C 0.66586(12) 0.62792(12) 1.08133(17) 0.0258(8) Uani 1 1 d .
C8 C 0.67185(14) 0.59946(13) 1.14453(19) 0.0399(10) Uani 1 1 d .
H8A H 0.6917 0.5761 1.1335 0.060 Uiso 1 1 calc R
H8B H 0.6441 0.5875 1.1583 0.060 Uiso 1 1 calc R
H8C H 0.6836 0.6166 1.1823 0.060 Uiso 1 1 calc R
C9 C 0.70860(13) 0.64807(14) 1.0607(2) 0.0410(10) Uani 1 1 d .
H9A H 0.7042 0.6671 1.0212 0.062 Uiso 1 1 calc R
H9B H 0.7290 0.6254 1.0482 0.062 Uiso 1 1 calc R
H9C H 0.7201 0.6647 1.0993 0.062 Uiso 1 1 calc R
C10 C 0.63497(14) 0.66426(13) 1.10305(19) 0.0375(10) Uani 1 1 d .
H10A H 0.6488 0.6821 1.1380 0.056 Uiso 1 1 calc R
H10B H 0.6086 0.6518 1.1219 0.056 Uiso 1 1 calc R
H10C H 0.6279 0.6819 1.0630 0.056 Uiso 1 1 calc R
C11 C 0.66588(11) 0.54436(11) 0.99625(17) 0.0221(8) Uani 1 1 d .
C12 C 0.65195(13) 0.52542(12) 0.92772(19) 0.0359(10) Uani 1 1 d .
H12A H 0.6628 0.4960 0.9238 0.054 Uiso 1 1 calc R
H12B H 0.6636 0.5429 0.8902 0.054 Uiso 1 1 calc R
H12C H 0.6206 0.5252 0.9251 0.054 Uiso 1 1 calc R
C13 C 0.65258(14) 0.51232(13) 1.05175(19) 0.0382(10) Uani 1 1 d .
H13A H 0.6214 0.5084 1.0505 0.057 Uiso 1 1 calc R
H13B H 0.6611 0.5233 1.0969 0.057 Uiso 1 1 calc R
H13C H 0.6667 0.4847 1.0434 0.057 Uiso 1 1 calc R
C14 C 0.71507(12) 0.54732(13) 0.9952(2) 0.0394(10) Uani 1 1 d .
H14A H 0.7271 0.5197 0.9806 0.059 Uiso 1 1 calc R
H14B H 0.7255 0.5543 1.0413 0.059 Uiso 1 1 calc R
H14C H 0.7240 0.5698 0.9630 0.059 Uiso 1 1 calc R
C15 C 0.59069(15) 0.70799(12) 0.77419(18) 0.0383(10) Uani 1 1 d .
C16 C 0.6207(2) 0.68662(17) 0.7230(2) 0.082(2) Uani 1 1 d .
H16A H 0.6281 0.6578 0.7393 0.123 Uiso 1 1 calc R
H16B H 0.6469 0.7038 0.7184 0.123 Uiso 1 1 calc R
H16C H 0.6064 0.6845 0.6783 0.123 Uiso 1 1 calc R
C17 C 0.54835(18) 0.68245(14) 0.7784(3) 0.0668(17) Uani 1 1 d .
H17A H 0.5346 0.6820 0.7332 0.100 Uiso 1 1 calc R
H17B H 0.5292 0.6961 0.8118 0.100 Uiso 1 1 calc R
H17C H 0.5544 0.6530 0.7930 0.100 Uiso 1 1 calc R
C18 C 0.57769(15) 0.75218(12) 0.7487(2) 0.0415(11) Uani 1 1 d .
H18A H 0.6034 0.7696 0.7410 0.062 Uiso 1 1 calc R
H18B H 0.5595 0.7661 0.7831 0.062 Uiso 1 1 calc R
H18C H 0.5618 0.7493 0.7055 0.062 Uiso 1 1 calc R
C19 C 0.65562(13) 0.75030(12) 0.8733(2) 0.0387(10) Uani 1 1 d .
C20 C 0.63560(14) 0.79481(13) 0.8754(3) 0.0591(14) Uani 1 1 d .
H20A H 0.6143 0.7960 0.9123 0.089 Uiso 1 1 calc R
H20B H 0.6216 0.8008 0.8313 0.089 Uiso 1 1 calc R
H20C H 0.6580 0.8162 0.8839 0.089 Uiso 1 1 calc R
C21 C 0.68783(15) 0.74885(17) 0.8124(3) 0.0696(16) Uani 1 1 d .
H21A H 0.7106 0.7700 0.8200 0.104 Uiso 1 1 calc R
H21B H 0.6727 0.7555 0.7695 0.104 Uiso 1 1 calc R
H21C H 0.7004 0.7201 0.8092 0.104 Uiso 1 1 calc R
C22 C 0.68198(14) 0.74518(14) 0.9381(3) 0.0525(12) Uani 1 1 d .
H22A H 0.7028 0.7686 0.9412 0.079 Uiso 1 1 calc R
H22B H 0.6972 0.7177 0.9368 0.079 Uiso 1 1 calc R
H22C H 0.6630 0.7459 0.9782 0.079 Uiso 1 1 calc R
C23 C 0.68147(11) 0.64093(11) 0.88789(16) 0.0214(8) Uani 1 1 d .
O1 O 0.71788(8) 0.64238(8) 0.87449(12) 0.0306(6) Uani 1 1 d .
Fe2 Fe 0.553198(15) 0.486426(15) 0.69271(2) 0.01702(12) Uani 1 1 d .
H2FE H 0.5498 0.5277 0.6463 0.040(11) Uiso 1 1 d R
P3 P 0.62078(3) 0.49023(3) 0.65069(4) 0.0188(2) Uani 1 1 d .
P4 P 0.48956(3) 0.51292(3) 0.72412(4) 0.0191(2) Uani 1 1 d .
N3 N 0.57364(8) 0.53090(8) 0.76013(12) 0.0146(6) Uani 1 1 d .
N4 N 0.60295(8) 0.59766(8) 0.84793(13) 0.0154(6) Uani 1 1 d .
C24 C 0.63763(11) 0.53779(12) 0.69330(17) 0.0272(9) Uani 1 1 d .
H24 H 0.6620 0.5537 0.6787 0.033 Uiso 1 1 calc R
C25 C 0.61282(10) 0.55031(10) 0.74971(15) 0.0181(7) Uani 1 1 d .
C26 C 0.62628(10) 0.58302(10) 0.79590(16) 0.0175(7) Uani 1 1 d .
H26 H 0.6539 0.5952 0.7890 0.021 Uiso 1 1 calc R
C27 C 0.56245(10) 0.58068(10) 0.85275(15) 0.0166(7) Uani 1 1 d .
H27 H 0.5438 0.5910 0.8876 0.020 Uiso 1 1 calc R
C28 C 0.54778(10) 0.54914(10) 0.80879(15) 0.0154(7) Uani 1 1 d .
C29 C 0.50275(11) 0.53370(12) 0.80987(16) 0.0220(8) Uani 1 1 d .
H29A H 0.4832 0.5575 0.8220 0.026 Uiso 1 1 calc R
H29B H 0.4994 0.5107 0.8446 0.026 Uiso 1 1 calc R
C30 C 0.62704(12) 0.50169(12) 0.55496(17) 0.0272(9) Uani 1 1 d .
C31 C 0.66819(12) 0.52727(14) 0.53967(19) 0.0393(11) Uani 1 1 d .
H31A H 0.6933 0.5105 0.5541 0.059 Uiso 1 1 calc R
H31B H 0.6675 0.5545 0.5649 0.059 Uiso 1 1 calc R
H31C H 0.6700 0.5331 0.4903 0.059 Uiso 1 1 calc R
C32 C 0.58943(12) 0.52857(13) 0.53031(17) 0.0307(9) Uani 1 1 d .
H32A H 0.5935 0.5359 0.4818 0.046 Uiso 1 1 calc R
H32B H 0.5877 0.5549 0.5576 0.046 Uiso 1 1 calc R
H32C H 0.5628 0.5122 0.5356 0.046 Uiso 1 1 calc R
C33 C 0.62747(13) 0.45956(14) 0.51321(19) 0.0398(11) Uani 1 1 d .
H33A H 0.6015 0.4430 0.5234 0.060 Uiso 1 1 calc R
H33B H 0.6528 0.4427 0.5257 0.060 Uiso 1 1 calc R
H33C H 0.6284 0.4663 0.4641 0.060 Uiso 1 1 calc R
C34 C 0.66354(12) 0.44959(13) 0.6751(2) 0.0372(10) Uani 1 1 d .
C35 C 0.70854(12) 0.45755(14) 0.64540(19) 0.0379(10) Uani 1 1 d .
H35A H 0.7288 0.4370 0.6653 0.057 Uiso 1 1 calc R
H35B H 0.7177 0.4868 0.6565 0.057 Uiso 1 1 calc R
H35C H 0.7078 0.4539 0.5954 0.057 Uiso 1 1 calc R
C36 C 0.64889(15) 0.40397(14) 0.6569(3) 0.0648(15) Uani 1 1 d .
H36A H 0.6687 0.3831 0.6773 0.097 Uiso 1 1 calc R
H36B H 0.6487 0.4005 0.6068 0.097 Uiso 1 1 calc R
H36C H 0.6199 0.3992 0.6748 0.097 Uiso 1 1 calc R
C37 C 0.66850(13) 0.45365(17) 0.7538(2) 0.0562(14) Uani 1 1 d .
H37A H 0.6404 0.4503 0.7757 0.084 Uiso 1 1 calc R
H37B H 0.6803 0.4819 0.7650 0.084 Uiso 1 1 calc R
H37C H 0.6879 0.4313 0.7705 0.084 Uiso 1 1 calc R
C38 C 0.44045(11) 0.47844(12) 0.74009(17) 0.0243(8) Uani 1 1 d .
C39 C 0.40935(12) 0.49775(13) 0.79220(17) 0.0311(9) Uani 1 1 d .
H39A H 0.3996 0.5258 0.7758 0.047 Uiso 1 1 calc R
H39B H 0.4239 0.5012 0.8365 0.047 Uiso 1 1 calc R
H39C H 0.3846 0.4786 0.7978 0.047 Uiso 1 1 calc R
C40 C 0.45614(12) 0.43532(12) 0.76973(18) 0.0316(9) Uani 1 1 d .
H40A H 0.4728 0.4406 0.8116 0.047 Uiso 1 1 calc R
H40B H 0.4742 0.4208 0.7358 0.047 Uiso 1 1 calc R
H40C H 0.4314 0.4172 0.7807 0.047 Uiso 1 1 calc R
C41 C 0.41705(12) 0.46817(13) 0.67275(17) 0.0307(9) Uani 1 1 d .
H41A H 0.3939 0.4477 0.6818 0.046 Uiso 1 1 calc R
H41B H 0.4373 0.4556 0.6400 0.046 Uiso 1 1 calc R
H41C H 0.4050 0.4946 0.6535 0.046 Uiso 1 1 calc R
C42 C 0.47265(11) 0.56141(11) 0.67171(17) 0.0233(8) Uani 1 1 d .
C43 C 0.50669(12) 0.59659(12) 0.68147(18) 0.0304(9) Uani 1 1 d .
H43A H 0.5000 0.6210 0.6516 0.046 Uiso 1 1 calc R
H43B H 0.5350 0.5852 0.6695 0.046 Uiso 1 1 calc R
H43C H 0.5068 0.6060 0.7295 0.046 Uiso 1 1 calc R
C44 C 0.42936(12) 0.58115(13) 0.69286(18) 0.0318(9) Uani 1 1 d .
H44A H 0.4298 0.5878 0.7420 0.048 Uiso 1 1 calc R
H44B H 0.4063 0.5607 0.6834 0.048 Uiso 1 1 calc R
H44C H 0.4244 0.6075 0.6666 0.048 Uiso 1 1 calc R
C45 C 0.47125(12) 0.54952(12) 0.59508(16) 0.0271(8) Uani 1 1 d .
H45A H 0.4629 0.5747 0.5682 0.041 Uiso 1 1 calc R
H45B H 0.4503 0.5265 0.5879 0.041 Uiso 1 1 calc R
H45C H 0.4997 0.5397 0.5803 0.041 Uiso 1 1 calc R
C46 C 0.53268(11) 0.45717(11) 0.62481(17) 0.0229(8) Uani 1 1 d .
O2 O 0.51764(8) 0.43990(8) 0.57737(12) 0.0322(6) Uani 1 1 d .
Fe3 Fe 0.561509(15) 0.313412(15) 0.91381(2) 0.01890(12) Uani 1 1 d .
H3FE H 0.6050(11) 0.3097(10) 0.8803(16) 0.027(9) Uiso 1 1 d .
P5 P 0.54211(3) 0.27704(3) 0.81755(5) 0.0254(2) Uani 1 1 d .
P6 P 0.60247(3) 0.35722(3) 0.97751(4) 0.0193(2) Uani 1 1 d .
N5 N 0.55834(9) 0.36538(9) 0.85337(13) 0.0187(6) Uani 1 1 d .
N6 N 0.55813(9) 0.43658(9) 0.76206(12) 0.0193(6) Uani 1 1 d .
C47 C 0.54399(15) 0.31927(12) 0.7576(2) 0.0426(11) Uani 1 1 d .
H47 H 0.5409 0.3143 0.7097 0.051 Uiso 1 1 calc R
C48 C 0.55021(12) 0.35988(12) 0.78386(17) 0.0285(9) Uani 1 1 d .
C49 C 0.55025(12) 0.39681(11) 0.74089(17) 0.0255(8) Uani 1 1 d .
H49 H 0.5442 0.3927 0.6935 0.031 Uiso 1 1 calc R
C50 C 0.56799(10) 0.44059(11) 0.83035(15) 0.0169(7) Uani 1 1 d .
H50 H 0.5742 0.4682 0.8483 0.020 Uiso 1 1 calc R
C51 C 0.56917(10) 0.40541(10) 0.87400(15) 0.0163(7) Uani 1 1 d .
C52 C 0.58287(12) 0.40960(11) 0.94735(17) 0.0254(8) Uani 1 1 d .
H52A H 0.5583 0.4190 0.9759 0.031 Uiso 1 1 calc R
H52B H 0.6059 0.4313 0.9513 0.031 Uiso 1 1 calc R
C53 C 0.58242(15) 0.23570(15) 0.7822(2) 0.0500(12) Uani 1 1 d .
C54 C 0.62719(16) 0.24721(18) 0.8008(3) 0.0677(16) Uani 1 1 d .
H54A H 0.6301 0.2475 0.8509 0.101 Uiso 1 1 calc R
H54B H 0.6340 0.2757 0.7825 0.101 Uiso 1 1 calc R
H54C H 0.6470 0.2260 0.7814 0.101 Uiso 1 1 calc R
C55 C 0.57441(18) 0.19083(15) 0.8146(3) 0.0651(15) Uani 1 1 d .
H55A H 0.5956 0.1704 0.7968 0.098 Uiso 1 1 calc R
H55B H 0.5455 0.1810 0.8027 0.098 Uiso 1 1 calc R
H55C H 0.5771 0.1928 0.8646 0.098 Uiso 1 1 calc R
C56 C 0.57754(17) 0.23179(14) 0.7024(2) 0.0542(14) Uani 1 1 d .
H56A H 0.5829 0.2598 0.6811 0.081 Uiso 1 1 calc R
H56B H 0.5484 0.2222 0.6913 0.081 Uiso 1 1 calc R
H56C H 0.5983 0.2109 0.6849 0.081 Uiso 1 1 calc R
C57 C 0.48732(14) 0.25215(15) 0.8104(2) 0.0449(12) Uani 1 1 d .
C58 C 0.47713(18) 0.22385(17) 0.8696(2) 0.0686(17) Uani 1 1 d .
H58A H 0.4463 0.2175 0.8699 0.103 Uiso 1 1 calc R
H58B H 0.4850 0.2383 0.9124 0.103 Uiso 1 1 calc R
H58C H 0.4933 0.1970 0.8655 0.103 Uiso 1 1 calc R
C59 C 0.47622(16) 0.23037(15) 0.7434(2) 0.0533(13) Uani 1 1 d .
H59A H 0.4944 0.2050 0.7374 0.080 Uiso 1 1 calc R
H59B H 0.4811 0.2503 0.7053 0.080 Uiso 1 1 calc R
H59C H 0.4460 0.2217 0.7440 0.080 Uiso 1 1 calc R
C60 C 0.45558(15) 0.29113(17) 0.8143(2) 0.0612(14) Uani 1 1 d .
H60A H 0.4260 0.2806 0.8133 0.092 Uiso 1 1 calc R
H60B H 0.4604 0.3101 0.7749 0.092 Uiso 1 1 calc R
H60C H 0.4605 0.3070 0.8570 0.092 Uiso 1 1 calc R
C61 C 0.66158(11) 0.35609(12) 0.95498(18) 0.0276(8) Uani 1 1 d .
C62 C 0.67964(13) 0.31109(13) 0.9631(2) 0.0434(11) Uani 1 1 d .
H62A H 0.7094 0.3105 0.9468 0.065 Uiso 1 1 calc R
H62B H 0.6624 0.2909 0.9361 0.065 Uiso 1 1 calc R
H62C H 0.6788 0.3028 1.0116 0.065 Uiso 1 1 calc R
C63 C 0.69006(12) 0.38850(13) 0.9928(2) 0.0370(10) Uani 1 1 d .
H63A H 0.6908 0.3814 1.0419 0.055 Uiso 1 1 calc R
H63B H 0.6784 0.4174 0.9868 0.055 Uiso 1 1 calc R
H63C H 0.7192 0.3874 0.9741 0.055 Uiso 1 1 calc R
C64 C 0.66434(13) 0.36936(15) 0.87753(19) 0.0409(11) Uani 1 1 d .
H64A H 0.6561 0.3995 0.8726 0.061 Uiso 1 1 calc R
H64B H 0.6449 0.3514 0.8504 0.061 Uiso 1 1 calc R
H64C H 0.6938 0.3655 0.8611 0.061 Uiso 1 1 calc R
C65 C 0.59763(12) 0.36138(11) 1.07448(17) 0.0247(8) Uani 1 1 d .
C66 C 0.55151(13) 0.35392(14) 1.09548(18) 0.0407(11) Uani 1 1 d .
H66A H 0.5426 0.3251 1.0812 0.061 Uiso 1 1 calc R
H66B H 0.5331 0.3753 1.0733 0.061 Uiso 1 1 calc R
H66C H 0.5489 0.3565 1.1455 0.061 Uiso 1 1 calc R
C67 C 0.62502(15) 0.32640(14) 1.1100(2) 0.0462(12) Uani 1 1 d .
H67A H 0.6186 0.3260 1.1592 0.069 Uiso 1 1 calc R
H67B H 0.6555 0.3327 1.1032 0.069 Uiso 1 1 calc R
H67C H 0.6183 0.2983 1.0899 0.069 Uiso 1 1 calc R
C68 C 0.61143(14) 0.40532(14) 1.10348(18) 0.0414(11) Uani 1 1 d .
H68A H 0.5923 0.4277 1.0857 0.062 Uiso 1 1 calc R
H68B H 0.6410 0.4115 1.0894 0.062 Uiso 1 1 calc R
H68C H 0.6097 0.4047 1.1537 0.062 Uiso 1 1 calc R
C69 C 0.57365(12) 0.26741(12) 0.95856(18) 0.0260(8) Uani 1 1 d .
O3 O 0.58543(9) 0.23601(8) 0.98607(13) 0.0359(7) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C23 Fe1 N1 166.77(13) . .
C23 Fe1 N4 98.86(13) . .
N1 Fe1 N4 94.20(10) . .
C23 Fe1 P1 94.23(12) . .
N1 Fe1 P1 81.66(8) . .
N4 Fe1 P1 98.74(7) . .
C23 Fe1 P2 94.73(12) . .
N1 Fe1 P2 84.29(8) . .
N4 Fe1 P2 103.11(8) . .
P1 Fe1 P2 154.76(4) . .
C23 Fe1 H1FE 86.8 . .
N1 Fe1 H1FE 80.1 . .
N4 Fe1 H1FE 174.2 . .
P1 Fe1 H1FE 79.9 . .
P2 Fe1 H1FE 77.1 . .
C1 P1 C11 104.54(16) . .
C1 P1 C7 105.24(16) . .
C11 P1 C7 108.56(16) . .
C1 P1 Fe1 100.33(11) . .
C11 P1 Fe1 122.80(11) . .
C7 P1 Fe1 113.18(12) . .
C6 P2 C15 103.26(18) . .
C6 P2 C19 104.19(18) . .
C15 P2 C19 108.58(19) . .
C6 P2 Fe1 99.66(12) . .
C15 P2 Fe1 121.20(12) . .
C19 P2 Fe1 116.94(13) . .
C2 N1 C5 116.8(3) . .
C2 N1 Fe1 122.9(2) . .
C5 N1 Fe1 119.0(2) . .
C4 N2 C3 114.9(3) . .
C4 N2 Fe3 119.4(2) . 5_667
C3 N2 Fe3 125.7(2) . 5_667
C2 C1 P1 109.2(2) . .
C2 C1 H1A 109.8 . .
P1 C1 H1A 109.8 . .
C2 C1 H1B 109.8 . .
P1 C1 H1B 109.8 . .
H1A C1 H1B 108.3 . .
N1 C2 C3 121.1(3) . .
N1 C2 C1 116.0(3) . .
C3 C2 C1 122.9(3) . .
N2 C3 C2 122.8(3) . .
N2 C3 H3 118.6 . .
C2 C3 H3 118.6 . .
N2 C4 C5 124.6(3) . .
N2 C4 H4 117.7 . .
C5 C4 H4 117.7 . .
N1 C5 C6 119.5(3) . .
N1 C5 C4 119.0(3) . .
C6 C5 C4 121.4(3) . .
C5 C6 P2 115.5(3) . .
C5 C6 H6 122.3 . .
P2 C6 H6 122.3 . .
C8 C7 C9 110.1(3) . .
C8 C7 C10 106.3(3) . .
C9 C7 C10 108.3(3) . .
C8 C7 P1 114.0(3) . .
C9 C7 P1 110.5(2) . .
C10 C7 P1 107.3(2) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C13 106.8(3) . .
C12 C11 C14 107.2(3) . .
C13 C11 C14 108.6(3) . .
C12 C11 P1 108.0(2) . .
C13 C11 P1 114.4(2) . .
C14 C11 P1 111.5(2) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C18 C15 C16 110.3(3) . .
C18 C15 C17 104.9(4) . .
C16 C15 C17 109.6(4) . .
C18 C15 P2 115.9(3) . .
C16 C15 P2 110.8(3) . .
C17 C15 P2 104.9(3) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C22 C19 C20 107.2(4) . .
C22 C19 C21 106.4(4) . .
C20 C19 C21 108.2(4) . .
C22 C19 P2 111.7(3) . .
C20 C19 P2 112.7(3) . .
C21 C19 P2 110.4(3) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O1 C23 Fe1 173.6(3) . .
C46 Fe2 N3 168.31(14) . .
C46 Fe2 N6 97.52(14) . .
N3 Fe2 N6 93.90(10) . .
C46 Fe2 P4 94.35(12) . .
N3 Fe2 P4 81.25(8) . .
N6 Fe2 P4 99.51(8) . .
C46 Fe2 P3 95.48(11) . .
N3 Fe2 P3 84.55(8) . .
N6 Fe2 P3 101.93(8) . .
P4 Fe2 P3 154.98(4) . .
C46 Fe2 H2FE 88.1 . .
N3 Fe2 H2FE 80.4 . .
N6 Fe2 H2FE 174.0 . .
P4 Fe2 H2FE 78.2 . .
P3 Fe2 H2FE 79.2 . .
C24 P3 C34 103.42(18) . .
C24 P3 C30 105.64(17) . .
C34 P3 C30 107.33(17) . .
C24 P3 Fe2 98.62(12) . .
C34 P3 Fe2 121.84(13) . .
C30 P3 Fe2 117.27(12) . .
C29 P4 C38 103.38(15) . .
C29 P4 C42 105.67(16) . .
C38 P4 C42 108.38(16) . .
C29 P4 Fe2 100.39(12) . .
C38 P4 Fe2 123.52(12) . .
C42 P4 Fe2 113.18(11) . .
C28 N3 C25 116.2(3) . .
C28 N3 Fe2 123.5(2) . .
C25 N3 Fe2 119.1(2) . .
C26 N4 C27 115.1(3) . .
C26 N4 Fe1 120.0(2) . .
C27 N4 Fe1 124.9(2) . .
C25 C24 P3 115.8(3) . .
C25 C24 H24 122.1 . .
P3 C24 H24 122.1 . .
N3 C25 C24 118.9(3) . .
N3 C25 C26 118.9(3) . .
C24 C25 C26 122.2(3) . .
N4 C26 C25 124.5(3) . .
N4 C26 H26 117.7 . .
C25 C26 H26 117.7 . .
N4 C27 C28 122.5(3) . .
N4 C27 H27 118.8 . .
C28 C27 H27 118.8 . .
N3 C28 C27 122.0(3) . .
N3 C28 C29 115.6(3) . .
C27 C28 C29 122.4(3) . .
C28 C29 P4 108.2(2) . .
C28 C29 H29A 110.0 . .
P4 C29 H29A 110.0 . .
C28 C29 H29B 110.0 . .
P4 C29 H29B 110.0 . .
H29A C29 H29B 108.4 . .
C32 C30 C31 107.2(3) . .
C32 C30 C33 108.0(3) . .
C31 C30 C33 109.3(3) . .
C32 C30 P3 109.5(2) . .
C31 C30 P3 111.8(2) . .
C33 C30 P3 110.8(3) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C36 109.5(3) . .
C35 C34 C37 105.6(3) . .
C36 C34 C37 109.6(4) . .
C35 C34 P3 116.0(3) . .
C36 C34 P3 110.6(3) . .
C37 C34 P3 105.3(3) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C39 C38 C41 110.4(3) . .
C39 C38 C40 107.2(3) . .
C41 C38 C40 106.8(3) . .
C39 C38 P4 113.5(2) . .
C41 C38 P4 111.2(2) . .
C40 C38 P4 107.4(2) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C38 C41 H41A 109.5 . .
C38 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C38 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 C45 108.1(3) . .
C43 C42 C44 106.7(3) . .
C45 C42 C44 109.3(3) . .
C43 C42 P4 108.0(2) . .
C45 C42 P4 109.7(2) . .
C44 C42 P4 114.7(2) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O2 C46 Fe2 175.5(3) . .
C69 Fe3 N5 169.07(14) . .
C69 Fe3 N2 99.26(14) . 5_667
N5 Fe3 N2 91.65(11) . 5_667
C69 Fe3 P6 95.86(13) . .
N5 Fe3 P6 82.00(8) . .
N2 Fe3 P6 97.62(8) 5_667 .
C69 Fe3 P5 93.47(12) . .
N5 Fe3 P5 84.59(8) . .
N2 Fe3 P5 103.01(8) 5_667 .
P6 Fe3 P5 155.66(4) . .
C69 Fe3 H3FE 87.5(12) . .
N5 Fe3 H3FE 81.6(12) . .
N2 Fe3 H3FE 171.8(13) 5_667 .
P6 Fe3 H3FE 77.0(12) . .
P5 Fe3 H3FE 81.0(12) . .
C47 P5 C57 106.8(2) . .
C47 P5 C53 103.9(2) . .
C57 P5 C53 106.8(2) . .
C47 P5 Fe3 99.51(13) . .
C57 P5 Fe3 120.57(13) . .
C53 P5 Fe3 117.07(15) . .
C52 P6 C61 105.40(17) . .
C52 P6 C65 103.33(16) . .
C61 P6 C65 107.99(16) . .
C52 P6 Fe3 100.06(11) . .
C61 P6 Fe3 114.47(12) . .
C65 P6 Fe3 123.11(12) . .
C51 N5 C48 116.7(3) . .
C51 N5 Fe3 123.9(2) . .
C48 N5 Fe3 118.8(2) . .
C49 N6 C50 115.3(3) . .
C49 N6 Fe2 119.0(2) . .
C50 N6 Fe2 125.6(2) . .
C48 C47 P5 116.4(3) . .
C48 C47 H47 121.8 . .
P5 C47 H47 121.8 . .
C47 C48 N5 120.1(3) . .
C47 C48 C49 121.6(3) . .
N5 C48 C49 118.2(3) . .
N6 C49 C48 124.9(3) . .
N6 C49 H49 117.5 . .
C48 C49 H49 117.5 . .
N6 C50 C51 121.9(3) . .
N6 C50 H50 119.1 . .
C51 C50 H50 119.1 . .
N5 C51 C50 122.7(3) . .
N5 C51 C52 115.8(3) . .
C50 C51 C52 121.5(3) . .
C51 C52 P6 108.8(2) . .
C51 C52 H52A 109.9 . .
P6 C52 H52A 109.9 . .
C51 C52 H52B 109.9 . .
P6 C52 H52B 109.9 . .
H52A C52 H52B 108.3 . .
C54 C53 C55 105.6(4) . .
C54 C53 C56 110.7(4) . .
C55 C53 C56 108.5(4) . .
C54 C53 P5 111.3(3) . .
C55 C53 P5 110.6(3) . .
C56 C53 P5 110.1(3) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C53 C56 H56A 109.5 . .
C53 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C53 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C58 C57 C59 110.8(4) . .
C58 C57 C60 106.7(4) . .
C59 C57 C60 104.2(4) . .
C58 C57 P5 112.4(3) . .
C59 C57 P5 117.2(3) . .
C60 C57 P5 104.5(3) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 C61 C63 110.1(3) . .
C62 C61 C64 108.9(3) . .
C63 C61 C64 104.9(3) . .
C62 C61 P6 110.7(3) . .
C63 C61 P6 116.1(3) . .
C64 C61 P6 105.7(2) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C61 C63 H63A 109.5 . .
C61 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C61 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C61 C64 H64A 109.5 . .
C61 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C61 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C66 C65 C68 107.6(3) . .
C66 C65 C67 107.2(3) . .
C68 C65 C67 107.9(3) . .
C66 C65 P6 109.5(2) . .
C68 C65 P6 113.7(2) . .
C67 C65 P6 110.6(3) . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C65 C67 H67A 109.5 . .
C65 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C65 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C65 C68 H68A 109.5 . .
C65 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C65 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
O3 C69 Fe3 174.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C23 1.726(4) .
Fe1 N1 2.024(3) .
Fe1 N4 2.080(3) .
Fe1 P1 2.2317(10) .
Fe1 P2 2.2606(10) .
Fe1 H1FE 1.5983 .
P1 C1 1.835(3) .
P1 C11 1.895(3) .
P1 C7 1.907(3) .
P2 C6 1.776(3) .
P2 C15 1.897(4) .
P2 C19 1.910(4) .
N1 C2 1.366(4) .
N1 C5 1.380(4) .
N2 C4 1.329(4) .
N2 C3 1.378(4) .
N2 Fe3 2.083(3) 5_667
C1 C2 1.470(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.388(4) .
C3 H3 0.9500 .
C4 C5 1.414(4) .
C4 H4 0.9500 .
C5 C6 1.397(5) .
C6 H6 0.9500 .
C7 C8 1.528(5) .
C7 C9 1.527(5) .
C7 C10 1.545(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.522(5) .
C11 C13 1.529(5) .
C11 C14 1.536(5) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C18 1.519(5) .
C15 C16 1.520(6) .
C15 C17 1.543(6) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C22 1.514(6) .
C19 C20 1.521(5) .
C19 C21 1.555(6) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 O1 1.165(4) .
Fe2 C46 1.729(4) .
Fe2 N3 2.013(3) .
Fe2 N6 2.064(3) .
Fe2 P4 2.2337(10) .
Fe2 P3 2.2629(10) .
Fe2 H2FE 1.5757 .
P3 C24 1.778(4) .
P3 C34 1.899(4) .
P3 C30 1.908(3) .
P4 C29 1.837(3) .
P4 C38 1.896(3) .
P4 C42 1.898(4) .
N3 C28 1.368(4) .
N3 C25 1.378(4) .
N4 C26 1.328(4) .
N4 C27 1.372(4) .
C24 C25 1.399(4) .
C24 H24 0.9500 .
C25 C26 1.423(4) .
C26 H26 0.9500 .
C27 C28 1.381(4) .
C27 H27 0.9500 .
C28 C29 1.484(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C32 1.518(5) .
C30 C31 1.539(5) .
C30 C33 1.544(5) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.538(5) .
C34 C36 1.535(6) .
C34 C37 1.544(6) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.527(5) .
C38 C41 1.534(5) .
C38 C40 1.542(5) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.537(5) .
C42 C45 1.538(5) .
C42 C44 1.539(5) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 O2 1.167(4) .
Fe3 C69 1.720(4) .
Fe3 N5 2.005(3) .
Fe3 N2 2.083(3) 5_667
Fe3 P6 2.2432(10) .
Fe3 P5 2.2723(10) .
Fe3 H3FE 1.51(3) .
P5 C47 1.760(4) .
P5 C57 1.881(4) .
P5 C53 1.927(4) .
P6 C52 1.839(3) .
P6 C61 1.894(4) .
P6 C65 1.899(3) .
N5 C51 1.353(4) .
N5 C48 1.387(4) .
N6 C49 1.329(4) .
N6 C50 1.370(4) .
C47 C48 1.379(5) .
C47 H47 0.9500 .
C48 C49 1.423(5) .
C49 H49 0.9500 .
C50 C51 1.388(4) .
C50 H50 0.9500 .
C51 C52 1.496(4) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.486(7) .
C53 C55 1.555(6) .
C53 C56 1.565(6) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C58 1.486(6) .
C57 C59 1.510(5) .
C57 C60 1.569(6) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.519(5) .
C61 C63 1.534(5) .
C61 C64 1.566(5) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 C66 1.513(5) .
C65 C68 1.543(5) .
C65 C67 1.547(5) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 O3 1.175(4) .
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
C23 Fe1 P1 C1 -169.05(16) .
N1 Fe1 P1 C1 23.60(14) .
N4 Fe1 P1 C1 -69.39(14) .
P2 Fe1 P1 C1 80.43(15) .
C23 Fe1 P1 C11 -54.14(18) .
N1 Fe1 P1 C11 138.51(15) .
N4 Fe1 P1 C11 45.51(16) .
P2 Fe1 P1 C11 -164.67(15) .
C23 Fe1 P1 C7 79.32(17) .
N1 Fe1 P1 C7 -88.03(14) .
N4 Fe1 P1 C7 178.97(14) .
P2 Fe1 P1 C7 -31.21(16) .
C23 Fe1 P2 C6 -155.74(17) .
N1 Fe1 P2 C6 11.02(15) .
N4 Fe1 P2 C6 104.01(15) .
P1 Fe1 P2 C6 -45.32(17) .
C23 Fe1 P2 C15 92.2(2) .
N1 Fe1 P2 C15 -101.02(18) .
N4 Fe1 P2 C15 -8.03(18) .
P1 Fe1 P2 C15 -157.36(18) .
C23 Fe1 P2 C19 -44.30(18) .
N1 Fe1 P2 C19 122.45(16) .
N4 Fe1 P2 C19 -144.56(16) .
P1 Fe1 P2 C19 66.12(18) .
C23 Fe1 N1 C2 -89.0(7) .
N4 Fe1 N1 C2 81.8(2) .
P1 Fe1 N1 C2 -16.4(2) .
P2 Fe1 N1 C2 -175.4(2) .
C23 Fe1 N1 C5 78.0(7) .
N4 Fe1 N1 C5 -111.1(2) .
P1 Fe1 N1 C5 150.6(2) .
P2 Fe1 N1 C5 -8.4(2) .
C11 P1 C1 C2 -160.0(2) .
C7 P1 C1 C2 85.7(3) .
Fe1 P1 C1 C2 -32.0(2) .
C5 N1 C2 C3 9.5(4) .
Fe1 N1 C2 C3 176.8(2) .
C5 N1 C2 C1 -169.3(3) .
Fe1 N1 C2 C1 -2.0(4) .
P1 C1 C2 N1 24.3(4) .
P1 C1 C2 C3 -154.5(3) .
C4 N2 C3 C2 -2.6(4) .
Fe3 N2 C3 C2 175.5(2) 5_667
N1 C2 C3 N2 -3.5(5) .
C1 C2 C3 N2 175.2(3) .
C3 N2 C4 C5 2.3(5) .
Fe3 N2 C4 C5 -175.9(2) 5_667
C2 N1 C5 C6 168.5(3) .
Fe1 N1 C5 C6 0.7(4) .
C2 N1 C5 C4 -9.6(4) .
Fe1 N1 C5 C4 -177.4(2) .
N2 C4 C5 N1 3.9(5) .
N2 C4 C5 C6 -174.2(3) .
N1 C5 C6 P2 10.6(4) .
C4 C5 C6 P2 -171.3(3) .
C15 P2 C6 C5 110.9(3) .
C19 P2 C6 C5 -135.7(3) .
Fe1 P2 C6 C5 -14.6(3) .
C1 P1 C7 C8 68.4(3) .
C11 P1 C7 C8 -43.1(3) .
Fe1 P1 C7 C8 177.0(2) .
C1 P1 C7 C9 -166.9(3) .
C11 P1 C7 C9 81.6(3) .
Fe1 P1 C7 C9 -58.4(3) .
C1 P1 C7 C10 -49.1(3) .
C11 P1 C7 C10 -160.5(2) .
Fe1 P1 C7 C10 59.5(3) .
C1 P1 C11 C12 79.1(3) .
C7 P1 C11 C12 -169.0(2) .
Fe1 P1 C11 C12 -33.7(3) .
C1 P1 C11 C13 -39.7(3) .
C7 P1 C11 C13 72.3(3) .
Fe1 P1 C11 C13 -152.5(2) .
C1 P1 C11 C14 -163.4(2) .
C7 P1 C11 C14 -51.4(3) .
Fe1 P1 C11 C14 83.8(3) .
C6 P2 C15 C18 63.6(4) .
C19 P2 C15 C18 -46.6(4) .
Fe1 P2 C15 C18 173.7(3) .
C6 P2 C15 C16 -169.8(4) .
C19 P2 C15 C16 80.1(4) .
Fe1 P2 C15 C16 -59.6(4) .
C6 P2 C15 C17 -51.6(3) .
C19 P2 C15 C17 -161.8(3) .
Fe1 P2 C15 C17 58.6(3) .
C6 P2 C19 C22 82.1(3) .
C15 P2 C19 C22 -168.4(3) .
Fe1 P2 C19 C22 -26.8(3) .
C6 P2 C19 C20 -38.7(4) .
C15 P2 C19 C20 70.8(4) .
Fe1 P2 C19 C20 -147.6(3) .
C6 P2 C19 C21 -159.8(3) .
C15 P2 C19 C21 -50.2(3) .
Fe1 P2 C19 C21 91.4(3) .
C46 Fe2 P3 C24 154.94(17) .
N3 Fe2 P3 C24 -13.31(14) .
N6 Fe2 P3 C24 -106.16(14) .
P4 Fe2 P3 C24 42.25(15) .
C46 Fe2 P3 C34 -93.3(2) .
N3 Fe2 P3 C34 98.43(17) .
N6 Fe2 P3 C34 5.58(18) .
P4 Fe2 P3 C34 153.99(17) .
C46 Fe2 P3 C30 42.30(18) .
N3 Fe2 P3 C30 -125.95(15) .
N6 Fe2 P3 C30 141.20(15) .
P4 Fe2 P3 C30 -70.39(16) .
C46 Fe2 P4 C29 165.60(16) .
N3 Fe2 P4 C29 -25.31(14) .
N6 Fe2 P4 C29 67.22(14) .
P3 Fe2 P4 C29 -81.47(14) .
C46 Fe2 P4 C38 51.79(17) .
N3 Fe2 P4 C38 -139.12(15) .
N6 Fe2 P4 C38 -46.59(15) .
P3 Fe2 P4 C38 164.72(14) .
C46 Fe2 P4 C42 -82.24(16) .
N3 Fe2 P4 C42 86.85(14) .
N6 Fe2 P4 C42 179.38(14) .
P3 Fe2 P4 C42 30.69(16) .
C46 Fe2 N3 C28 86.9(7) .
N6 Fe2 N3 C28 -80.7(2) .
P4 Fe2 N3 C28 18.3(2) .
P3 Fe2 N3 C28 177.6(2) .
C46 Fe2 N3 C25 -80.3(7) .
N6 Fe2 N3 C25 112.1(2) .
P4 Fe2 N3 C25 -148.9(2) .
P3 Fe2 N3 C25 10.5(2) .
C23 Fe1 N4 C26 -9.5(3) .
N1 Fe1 N4 C26 172.6(2) .
P1 Fe1 N4 C26 -105.2(2) .
P2 Fe1 N4 C26 87.5(2) .
C23 Fe1 N4 C27 169.6(3) .
N1 Fe1 N4 C27 -8.3(3) .
P1 Fe1 N4 C27 73.9(2) .
P2 Fe1 N4 C27 -93.4(2) .
C34 P3 C24 C25 -108.4(3) .
C30 P3 C24 C25 139.0(3) .
Fe2 P3 C24 C25 17.4(3) .
C28 N3 C25 C24 -169.5(3) .
Fe2 N3 C25 C24 -1.4(4) .
C28 N3 C25 C26 9.3(4) .
Fe2 N3 C25 C26 177.4(2) .
P3 C24 C25 N3 -12.5(4) .
P3 C24 C25 C26 168.9(3) .
C27 N4 C26 C25 -3.8(5) .
Fe1 N4 C26 C25 175.4(2) .
N3 C25 C26 N4 -2.5(5) .
C24 C25 C26 N4 176.2(3) .
C26 N4 C27 C28 3.1(4) .
Fe1 N4 C27 C28 -176.1(2) .
C25 N3 C28 C27 -10.2(4) .
Fe2 N3 C28 C27 -177.7(2) .
C25 N3 C28 C29 168.2(3) .
Fe2 N3 C28 C29 0.7(4) .
N4 C27 C28 N3 4.1(5) .
N4 C27 C28 C29 -174.2(3) .
N3 C28 C29 P4 -24.5(4) .
C27 C28 C29 P4 153.9(3) .
C38 P4 C29 C28 161.7(2) .
C42 P4 C29 C28 -84.5(3) .
Fe2 P4 C29 C28 33.4(2) .
C24 P3 C30 C32 -78.9(3) .
C34 P3 C30 C32 171.2(3) .
Fe2 P3 C30 C32 29.7(3) .
C24 P3 C30 C31 39.7(3) .
C34 P3 C30 C31 -70.1(3) .
Fe2 P3 C30 C31 148.4(2) .
C24 P3 C30 C33 162.0(3) .
C34 P3 C30 C33 52.2(3) .
Fe2 P3 C30 C33 -89.4(3) .
C24 P3 C34 C35 -67.8(3) .
C30 P3 C34 C35 43.6(3) .
Fe2 P3 C34 C35 -177.1(2) .
C24 P3 C34 C36 166.8(3) .
C30 P3 C34 C36 -81.8(3) .
Fe2 P3 C34 C36 57.5(3) .
C24 P3 C34 C37 48.5(3) .
C30 P3 C34 C37 159.9(3) .
Fe2 P3 C34 C37 -60.8(3) .
C29 P4 C38 C39 39.1(3) .
C42 P4 C38 C39 -72.7(3) .
Fe2 P4 C38 C39 151.4(2) .
C29 P4 C38 C41 164.2(3) .
C42 P4 C38 C41 52.4(3) .
Fe2 P4 C38 C41 -83.4(3) .
C29 P4 C38 C40 -79.3(3) .
C42 P4 C38 C40 168.9(2) .
Fe2 P4 C38 C40 33.1(3) .
C29 P4 C42 C43 48.9(3) .
C38 P4 C42 C43 159.2(2) .
Fe2 P4 C42 C43 -60.0(2) .
C29 P4 C42 C45 166.6(2) .
C38 P4 C42 C45 -83.1(3) .
Fe2 P4 C42 C45 57.7(3) .
C29 P4 C42 C44 -69.9(3) .
C38 P4 C42 C44 40.4(3) .
Fe2 P4 C42 C44 -178.8(2) .
C69 Fe3 P5 C47 -163.1(2) .
N5 Fe3 P5 C47 6.11(18) .
N2 Fe3 P5 C47 96.56(18) 5_667
P6 Fe3 P5 C47 -50.64(19) .
C69 Fe3 P5 C57 80.8(2) .
N5 Fe3 P5 C57 -110.0(2) .
N2 Fe3 P5 C57 -19.5(2) 5_667
P6 Fe3 P5 C57 -166.74(19) .
C69 Fe3 P5 C53 -52.0(2) .
N5 Fe3 P5 C53 117.21(18) .
N2 Fe3 P5 C53 -152.34(18) 5_667
P6 Fe3 P5 C53 60.5(2) .
C69 Fe3 P6 C52 -167.66(16) .
N5 Fe3 P6 C52 23.13(14) .
N2 Fe3 P6 C52 -67.47(14) 5_667
P5 Fe3 P6 C52 80.35(15) .
C69 Fe3 P6 C61 80.18(17) .
N5 Fe3 P6 C61 -89.02(15) .
N2 Fe3 P6 C61 -179.63(14) 5_667
P5 Fe3 P6 C61 -31.80(17) .
C69 Fe3 P6 C65 -54.39(18) .
N5 Fe3 P6 C65 136.40(16) .
N2 Fe3 P6 C65 45.80(16) 5_667
P5 Fe3 P6 C65 -166.38(15) .
C69 Fe3 N5 C51 -95.5(8) .
N2 Fe3 N5 C51 81.4(3) 5_667
P6 Fe3 N5 C51 -16.1(2) .
P5 Fe3 N5 C51 -175.7(3) .
C69 Fe3 N5 C48 75.4(8) .
N2 Fe3 N5 C48 -107.7(3) 5_667
P6 Fe3 N5 C48 154.8(3) .
P5 Fe3 N5 C48 -4.8(2) .
C46 Fe2 N6 C49 6.7(3) .
N3 Fe2 N6 C49 -175.8(3) .
P4 Fe2 N6 C49 102.4(2) .
P3 Fe2 N6 C49 -90.6(3) .
C46 Fe2 N6 C50 -171.5(3) .
N3 Fe2 N6 C50 6.0(3) .
P4 Fe2 N6 C50 -75.8(3) .
P3 Fe2 N6 C50 91.2(3) .
C57 P5 C47 C48 118.2(4) .
C53 P5 C47 C48 -129.0(4) .
Fe3 P5 C47 C48 -7.9(4) .
P5 C47 C48 N5 5.6(5) .
P5 C47 C48 C49 -176.9(3) .
C51 N5 C48 C47 172.3(4) .
Fe3 N5 C48 C47 0.7(5) .
C51 N5 C48 C49 -5.2(5) .
Fe3 N5 C48 C49 -176.8(3) .
C50 N6 C49 C48 1.9(5) .
Fe2 N6 C49 C48 -176.5(3) .
C47 C48 C49 N6 -176.5(4) .
N5 C48 C49 N6 1.0(6) .
C49 N6 C50 C51 -0.6(5) .
Fe2 N6 C50 C51 177.7(2) .
C48 N5 C51 C50 6.7(5) .
Fe3 N5 C51 C50 177.8(2) .
C48 N5 C51 C52 -173.0(3) .
Fe3 N5 C51 C52 -1.9(4) .
N6 C50 C51 N5 -4.0(5) .
N6 C50 C51 C52 175.8(3) .
N5 C51 C52 P6 23.7(4) .
C50 C51 C52 P6 -156.0(3) .
C61 P6 C52 C51 88.1(3) .
C65 P6 C52 C51 -158.7(2) .
Fe3 P6 C52 C51 -31.0(2) .
C47 P5 C53 C54 81.3(4) .
C57 P5 C53 C54 -166.0(4) .
Fe3 P5 C53 C54 -27.3(4) .
C47 P5 C53 C55 -161.7(3) .
C57 P5 C53 C55 -48.9(4) .
Fe3 P5 C53 C55 89.8(3) .
C47 P5 C53 C56 -41.8(4) .
C57 P5 C53 C56 70.9(4) .
Fe3 P5 C53 C56 -150.4(3) .
C47 P5 C57 C58 -165.1(3) .
C53 P5 C57 C58 84.1(4) .
Fe3 P5 C57 C58 -52.8(4) .
C47 P5 C57 C59 64.9(4) .
C53 P5 C57 C59 -45.9(4) .
Fe3 P5 C57 C59 177.1(3) .
C47 P5 C57 C60 -49.8(3) .
C53 P5 C57 C60 -160.5(3) .
Fe3 P5 C57 C60 62.5(3) .
C52 P6 C61 C62 -167.8(3) .
C65 P6 C61 C62 82.3(3) .
Fe3 P6 C61 C62 -58.9(3) .
C52 P6 C61 C63 65.8(3) .
C65 P6 C61 C63 -44.2(3) .
Fe3 P6 C61 C63 174.7(2) .
C52 P6 C61 C64 -50.1(3) .
C65 P6 C61 C64 -160.0(2) .
Fe3 P6 C61 C64 58.9(3) .
C52 P6 C65 C66 79.3(3) .
C61 P6 C65 C66 -169.3(3) .
Fe3 P6 C65 C66 -32.3(3) .
C52 P6 C65 C68 -41.1(3) .
C61 P6 C65 C68 70.2(3) .
Fe3 P6 C65 C68 -152.7(2) .
C52 P6 C65 C67 -162.8(3) .
C61 P6 C65 C67 -51.4(3) .
Fe3 P6 C65 C67 85.6(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 -0.000 58 30 ' '
2 -0.004 0.227 0.673 5519 1499 ' '
3 -0.000 0.500 0.500 58 30 ' '
4 0.500 -0.000 0.500 58 30 ' '
5 0.500 0.500 1.000 58 30 ' '
