#------------------------------------------------------------------------------
#$Date: 2021-11-05 02:05:13 +0200 (Fri, 05 Nov 2021) $
#$Revision: 270316 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708717.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_7708717
loop_
_publ_author_name
'Reiß, Andreas'
'Donsbach, Carsten'
'Feldmann, Claus'
_publ_section_title
;
 Insights into the naphthalenide-driven synthesis and reactivity of
 zerovalent iron nanoparticles
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02523F
_journal_year                    2021
_chemical_formula_moiety         'C36 H30 Fe I2 P2'
_chemical_formula_sum            'C36 H30 Fe I2 P2'
_chemical_formula_weight         834.19
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-07-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-27 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.123(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.393(4)
_cell_length_b                   10.2581(14)
_cell_length_c                   18.053(4)
_cell_measurement_reflns_used    4800
_cell_measurement_temperature    300
_cell_measurement_theta_max      23.64
_cell_measurement_theta_min      2.26
_cell_volume                     3327.0(12)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area LANA 1.71.6.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
 264 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1557
_diffrn_reflns_av_unetI/netI     0.2020
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15357
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.267
_exptl_absorpt_coefficient_mu    2.429
_exptl_absorpt_correction_T_max  0.8888
_exptl_absorpt_correction_T_min  0.7055
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.666
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.666
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0383
_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)+(0.0223P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2195
_reflns_number_total             5839
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02523f2.cif
_cod_data_source_block           compound_3
_cod_database_code               7708717
_shelx_shelxl_version_number     2018/3
_audit_contact_author
;
      Prof. Dr. Claus Feldmann
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_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_max   0.909
_shelx_estimated_absorpt_t_min   0.642
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00B(H00B), C00D(H00D), C00E(H00E), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
I001 I 0.39471(3) 0.73056(4) 0.60769(3) 0.06552(16) Uani 1 1 d . . . . .
I002 I 0.16134(3) 0.79562(5) 0.56907(4) 0.0888(2) Uani 1 1 d . . . . .
Fe03 Fe 0.26353(5) 0.63590(8) 0.56877(5) 0.0448(3) Uani 1 1 d . . . . .
P04 P 0.22603(9) 0.52996(15) 0.43507(10) 0.0413(4) Uani 1 1 d . . . . .
P05 P 0.27876(9) 0.45139(14) 0.66155(10) 0.0410(4) Uani 1 1 d . . . . .
C006 C 0.1546(3) 0.6222(6) 0.3568(4) 0.0379(15) Uani 1 1 d . . . . .
C007 C 0.2885(4) 0.5348(5) 0.3172(4) 0.0484(18) Uani 1 1 d . . . . .
H007 H 0.242966 0.568393 0.283389 0.058 Uiso 1 1 calc R U . . .
C008 C 0.3262(3) 0.4892(5) 0.7666(4) 0.0338(15) Uani 1 1 d . . . . .
C009 C 0.3661(4) 0.4592(6) 0.4453(4) 0.0525(19) Uani 1 1 d . . . . .
H009 H 0.373878 0.440382 0.498202 0.063 Uiso 1 1 calc R U . . .
C00A C 0.3388(3) 0.3272(5) 0.6448(4) 0.0387(16) Uani 1 1 d . . . . .
C00B C 0.1672(3) 0.7562(6) 0.3527(4) 0.0551(18) Uani 1 1 d . . . . .
H00B H 0.207462 0.797116 0.391526 0.066 Uiso 1 1 calc R U . . .
C00C C 0.3000(4) 0.5085(5) 0.3958(4) 0.0425(17) Uani 1 1 d . . . . .
C00D C 0.3650(4) 0.6463(6) 0.8730(4) 0.0557(19) Uani 1 1 d . . . . .
H00D H 0.366918 0.732300 0.889885 0.067 Uiso 1 1 calc R U . . .
C00E C 0.3581(4) 0.3940(6) 0.8231(4) 0.0556(18) Uani 1 1 d . . . . .
H00E H 0.356800 0.307408 0.807293 0.067 Uiso 1 1 calc R U . . .
C00F C 0.1859(3) 0.3679(6) 0.4275(3) 0.0418(16) Uani 1 1 d . . . . .
C00G C 0.3953(3) 0.5520(7) 0.9263(4) 0.0535(18) Uani 1 1 d . . . . .
H00G H 0.418934 0.572019 0.980239 0.064 Uiso 1 1 calc R U . . .
C00H C 0.3313(3) 0.6169(6) 0.7942(4) 0.0497(17) Uani 1 1 d . . . . .
H00H H 0.311187 0.683856 0.757632 0.060 Uiso 1 1 calc R U . . .
C00I C 0.1174(4) 0.8259(6) 0.2886(5) 0.066(2) Uani 1 1 d . . . . .
H00I H 0.124929 0.914670 0.284300 0.079 Uiso 1 1 calc R U . . .
C00J C 0.3582(4) 0.1262(7) 0.5871(4) 0.067(2) Uani 1 1 d . . . . .
H00J H 0.339152 0.052276 0.556322 0.080 Uiso 1 1 calc R U . . .
C00K C 0.0933(3) 0.5655(6) 0.3000(4) 0.0501(17) Uani 1 1 d . . . . .
H00K H 0.084448 0.477024 0.303578 0.060 Uiso 1 1 calc R U . . .
C00L C 0.3911(4) 0.4256(6) 0.9007(4) 0.061(2) Uani 1 1 d . . . . .
H00L H 0.411638 0.359897 0.938049 0.073 Uiso 1 1 calc R U . . .
C00M C 0.4343(4) 0.1443(7) 0.6222(4) 0.067(2) Uani 1 1 d . . . . .
H00M H 0.466084 0.081480 0.615735 0.080 Uiso 1 1 calc R U . . .
C00N C 0.1947(3) 0.3683(6) 0.6591(3) 0.0427(16) Uani 1 1 d . . . . .
C00O C 0.2137(3) 0.2609(7) 0.4010(4) 0.0580(19) Uani 1 1 d . . . . .
H00O H 0.251676 0.272894 0.382072 0.070 Uiso 1 1 calc R U . . .
C00P C 0.3433(4) 0.5119(6) 0.2884(5) 0.061(2) Uani 1 1 d . . . . .
H00P H 0.334771 0.528471 0.235015 0.073 Uiso 1 1 calc R U . . .
C00Q C 0.1286(4) 0.4370(6) 0.6343(4) 0.060(2) Uani 1 1 d . . . . .
H00Q H 0.128576 0.524272 0.620208 0.072 Uiso 1 1 calc R U . . .
C00R C 0.3100(3) 0.2185(6) 0.5977(4) 0.0482(16) Uani 1 1 d . . . . .
H00R H 0.258763 0.207184 0.573337 0.058 Uiso 1 1 calc R U . . .
C00S C 0.4114(4) 0.4641(6) 0.3392(6) 0.068(2) Uani 1 1 d . . . . .
H00S H 0.449504 0.450732 0.320494 0.081 Uiso 1 1 calc R U . . .
C00T C 0.0445(4) 0.6375(8) 0.2377(4) 0.063(2) Uani 1 1 d . . . . .
H00T H 0.002789 0.598448 0.199847 0.075 Uiso 1 1 calc R U . . .
C00U C 0.4162(4) 0.3455(6) 0.6794(4) 0.0549(19) Uani 1 1 d . . . . .
H00U H 0.435814 0.418496 0.710826 0.066 Uiso 1 1 calc R U . . .
C00V C 0.4635(4) 0.2539(7) 0.6666(4) 0.061(2) Uani 1 1 d . . . . .
H00V H 0.514744 0.266885 0.687988 0.073 Uiso 1 1 calc R U . . .
C00W C 0.1299(3) 0.3474(7) 0.4548(4) 0.0561(18) Uani 1 1 d . . . . .
H00W H 0.110176 0.417749 0.472646 0.067 Uiso 1 1 calc R U . . .
C00X C 0.1317(5) 0.1193(8) 0.4297(5) 0.076(2) Uani 1 1 d . . . . .
H00X H 0.114072 0.035159 0.430440 0.091 Uiso 1 1 calc R U . . .
C00Y C 0.1015(4) 0.2202(9) 0.4563(4) 0.074(2) Uani 1 1 d . . . . .
H00Y H 0.063442 0.206303 0.474848 0.089 Uiso 1 1 calc R U . . .
C00Z C 0.1871(5) 0.1395(7) 0.4021(4) 0.077(2) Uani 1 1 d . . . . .
H00Z H 0.206748 0.069448 0.383839 0.093 Uiso 1 1 calc R U . . .
C010 C 0.4224(4) 0.4367(6) 0.4167(5) 0.068(2) Uani 1 1 d . . . . .
H010 H 0.467819 0.402774 0.450721 0.081 Uiso 1 1 calc R U . . .
C011 C 0.0584(4) 0.7672(8) 0.2325(4) 0.063(2) Uani 1 1 d . . . . .
H011 H 0.026707 0.815724 0.189721 0.076 Uiso 1 1 calc R U . . .
C012 C 0.1911(4) 0.2390(6) 0.6787(4) 0.0566(18) Uani 1 1 d . . . . .
H012 H 0.234572 0.189849 0.696874 0.068 Uiso 1 1 calc R U . . .
C013 C 0.1251(5) 0.1802(7) 0.6724(4) 0.077(2) Uani 1 1 d . . . . .
H013 H 0.124422 0.092638 0.685442 0.092 Uiso 1 1 calc R U . . .
C014 C 0.0628(4) 0.3805(9) 0.6297(5) 0.087(3) Uani 1 1 d . . . . .
H014 H 0.019595 0.430284 0.614808 0.105 Uiso 1 1 calc R U . . .
C015 C 0.0608(5) 0.2512(10) 0.6469(5) 0.089(3) Uani 1 1 d . . . . .
H015 H 0.015977 0.211774 0.641385 0.107 Uiso 1 1 calc R U . . .
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 8 1 0.1020
-3 1 10 0.0120
1 -6 -7 0.1190
7 0 -1 0.0280
-3 -1 1 0.0690
-6 0 1 0.0100
-4 1 0 0.0420
1 0 -3 0.0660
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
_geom_angle_publ_flag
I001 Fe03 I002 116.37(4) . . ?
P04 Fe03 I001 109.16(5) . . ?
P04 Fe03 I002 109.61(5) . . ?
P05 Fe03 I001 104.58(5) . . ?
P05 Fe03 I002 112.46(5) . . ?
P05 Fe03 P04 103.84(6) . . ?
C006 P04 Fe03 112.5(2) . . ?
C006 P04 C00C 103.8(3) . . ?
C00C P04 Fe03 116.1(2) . . ?
C00F P04 Fe03 115.61(19) . . ?
C00F P04 C006 103.7(3) . . ?
C00F P04 C00C 103.6(3) . . ?
C008 P05 Fe03 115.45(19) . . ?
C008 P05 C00A 102.6(3) . . ?
C008 P05 C00N 102.9(2) . . ?
C00A P05 Fe03 110.05(18) . . ?
C00N P05 Fe03 117.6(2) . . ?
C00N P05 C00A 106.8(3) . . ?
C00B C006 P04 116.9(5) . . ?
C00K C006 P04 123.3(5) . . ?
C00K C006 C00B 119.6(6) . . ?
C00C C007 H007 119.7 . . ?
C00P C007 H007 119.7 . . ?
C00P C007 C00C 120.7(7) . . ?
C00E C008 P05 122.1(5) . . ?
C00E C008 C00H 116.8(6) . . ?
C00H C008 P05 121.0(5) . . ?
C00C C009 H009 120.1 . . ?
C00C C009 C010 119.9(7) . . ?
C010 C009 H009 120.1 . . ?
C00R C00A P05 121.8(5) . . ?
C00R C00A C00U 119.8(5) . . ?
C00U C00A P05 118.3(5) . . ?
C006 C00B H00B 121.1 . . ?
C00I C00B C006 117.8(6) . . ?
C00I C00B H00B 121.1 . . ?
C007 C00C P04 121.8(5) . . ?
C009 C00C P04 118.3(5) . . ?
C009 C00C C007 119.9(6) . . ?
C00G C00D H00D 119.9 . . ?
C00G C00D C00H 120.2(6) . . ?
C00H C00D H00D 119.9 . . ?
C008 C00E H00E 119.8 . . ?
C00L C00E C008 120.3(6) . . ?
C00L C00E H00E 119.8 . . ?
C00O C00F P04 122.7(5) . . ?
C00W C00F P04 119.2(5) . . ?
C00W C00F C00O 117.9(6) . . ?
C00D C00G H00G 120.4 . . ?
C00D C00G C00L 119.3(7) . . ?
C00L C00G H00G 120.4 . . ?
C008 C00H H00H 119.2 . . ?
C00D C00H C008 121.7(6) . . ?
C00D C00H H00H 119.2 . . ?
C00B C00I H00I 119.3 . . ?
C011 C00I C00B 121.3(6) . . ?
C011 C00I H00I 119.3 . . ?
C00M C00J H00J 120.0 . . ?
C00M C00J C00R 120.0(7) . . ?
C00R C00J H00J 120.0 . . ?
C006 C00K H00K 119.4 . . ?
C006 C00K C00T 121.1(6) . . ?
C00T C00K H00K 119.4 . . ?
C00E C00L C00G 121.7(6) . . ?
C00E C00L H00L 119.2 . . ?
C00G C00L H00L 119.2 . . ?
C00J C00M H00M 119.5 . . ?
C00V C00M C00J 120.9(6) . . ?
C00V C00M H00M 119.5 . . ?
C00Q C00N P05 118.8(5) . . ?
C012 C00N P05 125.0(5) . . ?
C012 C00N C00Q 116.2(6) . . ?
C00F C00O H00O 119.1 . . ?
C00Z C00O C00F 121.7(6) . . ?
C00Z C00O H00O 119.1 . . ?
C007 C00P H00P 120.2 . . ?
C007 C00P C00S 119.6(7) . . ?
C00S C00P H00P 120.2 . . ?
C00N C00Q H00Q 119.0 . . ?
C014 C00Q C00N 122.1(7) . . ?
C014 C00Q H00Q 119.0 . . ?
C00A C00R C00J 119.6(6) . . ?
C00A C00R H00R 120.2 . . ?
C00J C00R H00R 120.2 . . ?
C00P C00S H00S 120.2 . . ?
C010 C00S C00P 119.6(7) . . ?
C010 C00S H00S 120.2 . . ?
C00K C00T H00T 120.5 . . ?
C011 C00T C00K 119.0(7) . . ?
C011 C00T H00T 120.5 . . ?
C00A C00U H00U 120.1 . . ?
C00V C00U C00A 119.8(6) . . ?
C00V C00U H00U 120.1 . . ?
C00M C00V C00U 119.7(6) . . ?
C00M C00V H00V 120.1 . . ?
C00U C00V H00V 120.1 . . ?
C00F C00W H00W 119.5 . . ?
C00F C00W C00Y 121.0(6) . . ?
C00Y C00W H00W 119.5 . . ?
C00Y C00X H00X 119.5 . . ?
C00Z C00X H00X 119.5 . . ?
C00Z C00X C00Y 121.1(7) . . ?
C00W C00Y H00Y 121.0 . . ?
C00X C00Y C00W 118.1(7) . . ?
C00X C00Y H00Y 121.0 . . ?
C00O C00Z C00X 120.3(7) . . ?
C00O C00Z H00Z 119.9 . . ?
C00X C00Z H00Z 119.9 . . ?
C009 C010 H010 119.8 . . ?
C00S C010 C009 120.3(7) . . ?
C00S C010 H010 119.8 . . ?
C00I C011 C00T 121.1(7) . . ?
C00I C011 H011 119.5 . . ?
C00T C011 H011 119.5 . . ?
C00N C012 H012 118.9 . . ?
C013 C012 C00N 122.3(6) . . ?
C013 C012 H012 118.9 . . ?
C012 C013 H013 120.2 . . ?
C015 C013 C012 119.7(7) . . ?
C015 C013 H013 120.2 . . ?
C00Q C014 H014 120.0 . . ?
C015 C014 C00Q 120.0(8) . . ?
C015 C014 H014 120.0 . . ?
C013 C015 C014 119.6(8) . . ?
C013 C015 H015 120.2 . . ?
C014 C015 H015 120.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 Fe03 2.5617(11) . ?
I002 Fe03 2.5729(10) . ?
Fe03 P04 2.4927(19) . ?
Fe03 P05 2.4702(18) . ?
P04 C006 1.826(6) . ?
P04 C00C 1.837(6) . ?
P04 C00F 1.818(6) . ?
P05 C008 1.812(6) . ?
P05 C00A 1.827(5) . ?
P05 C00N 1.824(6) . ?
C006 C00B 1.403(7) . ?
C006 C00K 1.373(7) . ?
C007 H007 0.9300 . ?
C007 C00C 1.377(8) . ?
C007 C00P 1.368(7) . ?
C008 C00E 1.379(8) . ?
C008 C00H 1.391(7) . ?
C009 H009 0.9300 . ?
C009 C00C 1.355(7) . ?
C009 C010 1.391(8) . ?
C00A C00R 1.386(7) . ?
C00A C00U 1.404(7) . ?
C00B H00B 0.9300 . ?
C00B C00I 1.394(8) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.334(8) . ?
C00D C00H 1.357(8) . ?
C00E H00E 0.9300 . ?
C00E C00L 1.343(8) . ?
C00F C00O 1.384(7) . ?
C00F C00W 1.368(7) . ?
C00G H00G 0.9300 . ?
C00G C00L 1.369(7) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C011 1.350(8) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.381(8) . ?
C00J C00R 1.394(7) . ?
C00K H00K 0.9300 . ?
C00K C00T 1.380(8) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00V 1.373(8) . ?
C00N C00Q 1.382(7) . ?
C00N C012 1.383(7) . ?
C00O H00O 0.9300 . ?
C00O C00Z 1.351(8) . ?
C00P H00P 0.9300 . ?
C00P C00S 1.384(9) . ?
C00Q H00Q 0.9300 . ?
C00Q C014 1.376(8) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C010 1.364(9) . ?
C00T H00T 0.9300 . ?
C00T C011 1.368(8) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.392(7) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.420(8) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.362(9) . ?
C00X C00Z 1.360(8) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C013 1.379(8) . ?
C013 H013 0.9300 . ?
C013 C015 1.365(9) . ?
C014 H014 0.9300 . ?
C014 C015 1.366(9) . ?
C015 H015 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe03 P04 C006 C00B 48.8(4) . . . . ?
Fe03 P04 C006 C00K -135.6(5) . . . . ?
Fe03 P04 C00C C007 -136.7(4) . . . . ?
Fe03 P04 C00C C009 46.7(5) . . . . ?
Fe03 P04 C00F C00O -125.1(5) . . . . ?
Fe03 P04 C00F C00W 49.5(5) . . . . ?
Fe03 P05 C008 C00E -160.6(4) . . . . ?
Fe03 P05 C008 C00H 20.1(5) . . . . ?
Fe03 P05 C00A C00R -97.4(5) . . . . ?
Fe03 P05 C00A C00U 81.1(5) . . . . ?
Fe03 P05 C00N C00Q -26.9(5) . . . . ?
Fe03 P05 C00N C012 151.7(5) . . . . ?
P04 C006 C00B C00I 173.5(4) . . . . ?
P04 C006 C00K C00T -173.9(4) . . . . ?
P04 C00F C00O C00Z 174.4(5) . . . . ?
P04 C00F C00W C00Y -174.6(5) . . . . ?
P05 C008 C00E C00L -178.2(5) . . . . ?
P05 C008 C00H C00D 178.2(4) . . . . ?
P05 C00A C00R C00J -179.7(4) . . . . ?
P05 C00A C00U C00V -178.8(4) . . . . ?
P05 C00N C00Q C014 179.0(5) . . . . ?
P05 C00N C012 C013 -177.2(5) . . . . ?
C006 P04 C00C C007 -12.6(5) . . . . ?
C006 P04 C00C C009 170.7(5) . . . . ?
C006 P04 C00F C00O 111.2(5) . . . . ?
C006 P04 C00F C00W -74.2(5) . . . . ?
C006 C00B C00I C011 0.7(10) . . . . ?
C006 C00K C00T C011 0.7(10) . . . . ?
C007 C00P C00S C010 1.9(10) . . . . ?
C008 P05 C00A C00R 139.2(5) . . . . ?
C008 P05 C00A C00U -42.3(5) . . . . ?
C008 P05 C00N C00Q 101.2(5) . . . . ?
C008 P05 C00N C012 -80.2(6) . . . . ?
C008 C00E C00L C00G -1.0(10) . . . . ?
C00A P05 C008 C00E -40.9(5) . . . . ?
C00A P05 C008 C00H 139.9(4) . . . . ?
C00A P05 C00N C00Q -151.1(5) . . . . ?
C00A P05 C00N C012 27.5(6) . . . . ?
C00A C00U C00V C00M -2.0(9) . . . . ?
C00B C006 C00K C00T 1.5(9) . . . . ?
C00B C00I C011 C00T 1.5(11) . . . . ?
C00C P04 C006 C00B -77.5(5) . . . . ?
C00C P04 C006 C00K 98.0(5) . . . . ?
C00C P04 C00F C00O 3.1(6) . . . . ?
C00C P04 C00F C00W 177.7(5) . . . . ?
C00C C007 C00P C00S -1.1(9) . . . . ?
C00C C009 C010 C00S 0.0(10) . . . . ?
C00D C00G C00L C00E 0.9(10) . . . . ?
C00E C008 C00H C00D -1.1(8) . . . . ?
C00F P04 C006 C00B 174.5(4) . . . . ?
C00F P04 C006 C00K -10.0(6) . . . . ?
C00F P04 C00C C007 95.4(5) . . . . ?
C00F P04 C00C C009 -81.2(5) . . . . ?
C00F C00O C00Z C00X -0.1(11) . . . . ?
C00F C00W C00Y C00X 0.0(10) . . . . ?
C00G C00D C00H C008 1.0(9) . . . . ?
C00H C008 C00E C00L 1.1(9) . . . . ?
C00H C00D C00G C00L -0.9(9) . . . . ?
C00J C00M C00V C00U 2.8(10) . . . . ?
C00K C006 C00B C00I -2.2(8) . . . . ?
C00K C00T C011 C00I -2.2(10) . . . . ?
C00M C00J C00R C00A -1.1(9) . . . . ?
C00N P05 C008 C00E 69.9(5) . . . . ?
C00N P05 C008 C00H -109.3(5) . . . . ?
C00N P05 C00A C00R 31.4(6) . . . . ?
C00N P05 C00A C00U -150.2(5) . . . . ?
C00N C00Q C014 C015 -2.6(11) . . . . ?
C00N C012 C013 C015 -0.9(10) . . . . ?
C00O C00F C00W C00Y 0.3(9) . . . . ?
C00P C007 C00C P04 -176.8(4) . . . . ?
C00P C007 C00C C009 -0.2(9) . . . . ?
C00P C00S C010 C009 -1.4(10) . . . . ?
C00Q C00N C012 C013 1.4(9) . . . . ?
C00Q C014 C015 C013 3.1(12) . . . . ?
C00R C00A C00U C00V -0.3(9) . . . . ?
C00R C00J C00M C00V -1.3(10) . . . . ?
C00U C00A C00R C00J 1.9(8) . . . . ?
C00W C00F C00O C00Z -0.2(10) . . . . ?
C00Y C00X C00Z C00O 0.4(12) . . . . ?
C00Z C00X C00Y C00W -0.4(11) . . . . ?
C010 C009 C00C P04 177.4(5) . . . . ?
C010 C009 C00C C007 0.8(9) . . . . ?
C012 C00N C00Q C014 0.3(9) . . . . ?
C012 C013 C015 C014 -1.4(11) . . . . ?
