#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:30:49 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707047.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_7707047
loop_
_publ_author_name
'Ouyang, Zhi-Jian'
'Mo, Xiao-Ying'
'Ye, Jia-Qi'
'Yu, Xiao-Xuan'
'Huang, Shu-Yuan'
'Liu, Xiao-Ling'
'Chen, Wen-Bin'
'Gao, Song'
'Dong, Wen'
_publ_section_title
;
 High temperature anionic Fe(III) spin crossover behavior in a
 mixed-valence Fe(II)/Fe(III) complex.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5960
_journal_page_last               5967
_journal_paper_doi               10.1039/d1dt00111f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C22 H12 Fe N12 O4, C24 H20 P, 2(H2 O)'
_chemical_formula_sum            'C46 H36 Fe N12 O6 P'
_chemical_formula_weight         939.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-10-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-23 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                107.870(2)
_cell_angle_beta                 112.612(2)
_cell_angle_gamma                100.095(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8708(3)
_cell_length_b                   13.1238(3)
_cell_length_c                   15.2393(4)
_cell_measurement_reflns_used    5167
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.8170
_cell_measurement_theta_min      3.4470
_cell_volume                     2131.90(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  28.00   0.50    4.00    --  -47.20  19.00 -90.00  170
  2  ω    -66.00 -29.00   0.50   16.00    -- -102.00 125.00  60.00   74
  3  ω    -58.00  25.00   0.50    4.00    --  -47.20  37.00 150.00  166
  4  ω     -4.00  79.00   0.50    4.00    --   47.20 -96.00 106.00  166
  5  ω     37.00  77.00   0.50   16.00    --  104.75 -96.00 106.00   80
  6  ω     56.00 120.00   0.50   16.00    --  104.75 -61.00  90.00  128
  7  ω     37.00 118.00   0.50   16.00    --  104.75 -45.00 120.00  162
  8  ω     38.00 108.00   0.50   16.00    --  104.75 -94.00  30.00  140
  9  ω     36.00 117.00   0.50   16.00    --  104.75 -45.00 -60.00  162
 10  ω     92.00 142.00   0.50   16.00    --  104.75  96.00-144.00  100
 11  ω    -78.00  12.00   0.50    4.00    --  -47.20  96.00-144.00  180
 12  ω   -106.00 -31.00   0.50   16.00    -- -102.00  96.00-144.00  150
 13  ω   -117.00 -29.00   0.50   16.00    -- -102.00 125.00-120.00  176
 14  ω   -115.00 -79.00   0.50   16.00    -- -102.00 125.00  60.00   72
 15  ω   -116.00 -27.00   0.50   16.00    -- -102.00  15.00  90.00  178
 16  ω   -120.00 -73.00   0.50    4.00    --  -47.20-125.00-120.00   94
 17  ω   -169.00 -74.00   0.50   16.00    -- -102.00-125.00-180.00  190
 18  ω   -144.00 -82.00   0.50   16.00    -- -102.00 -96.00 106.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1018794000
_diffrn_orient_matrix_UB_12      0.0894686000
_diffrn_orient_matrix_UB_13      0.1059307000
_diffrn_orient_matrix_UB_21      -0.0198586000
_diffrn_orient_matrix_UB_22      0.0944906000
_diffrn_orient_matrix_UB_23      -0.0378799000
_diffrn_orient_matrix_UB_31      -0.0902560000
_diffrn_orient_matrix_UB_32      0.0136445000
_diffrn_orient_matrix_UB_33      0.0422477000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19524
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.997
_diffrn_reflns_theta_min         3.448
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       block
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         8336
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0700P)²+4.0479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6314
_reflns_number_total             8336
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00111f2.cif
_cod_data_source_block           2018-10-07-5_1
_cod_depositor_comments
'Adding full bibliography for 7707047--7707048.cif.'
_cod_original_cell_volume        2131.90(10)
_cod_database_code               7707047
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Fe C H O N B'
_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   0.865
_shelx_estimated_absorpt_t_min   0.806
_reflns_odcompleteness_completeness 98.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H5A,H5B} of O5
 At 1.5 times of:
  All O(H) groups, {H7A,H7B} of O7, {H6A,H6B} of O6
2. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: O6(0.5) H6A(0.5) H6B(0.5) O7(0.5) H7A(0.5) H7B(0.5)
4.a Riding coordinates:
 O5(H5A,H5B), O7(H7A,H7B)
4.b Free rotating group:
 O6(H6A,H6B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4A), C5(H5), C7(H7), C8(H8), C10(H10), C15(H15), C16(H16), C18(H18),
 C19(H19), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38),
 C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
4.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.895
_oxdiff_exptl_absorpt_empirical_full_min 0.397
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.91650(6) 0.66095(5) 0.75488(5) 0.02409(18) Uani 1 1 d . . . . .
O1 O 1.0423(3) 0.6618(2) 0.7193(2) 0.0290(6) Uani 1 1 d . . . . .
O2 O 0.5646(3) 0.4878(3) 0.1936(2) 0.0344(7) Uani 1 1 d . . . . .
H2 H 0.5212 0.4672 0.2171 0.052 Uiso 1 1 calc GR . . . .
O3 O 0.9511(3) 0.8186(2) 0.7873(2) 0.0271(6) Uani 1 1 d . . . . .
O4 O 1.2656(3) 0.8707(2) 1.3170(2) 0.0308(7) Uani 1 1 d . . . . .
H4 H 1.2194 0.8058 1.2913 0.046 Uiso 1 1 calc GR . . . .
N1 N 0.7618(3) 0.6426(3) 0.7490(3) 0.0271(8) Uani 1 1 d . . . . .
N2 N 0.7086(3) 0.6427(3) 0.8087(3) 0.0266(7) Uani 1 1 d . . . . .
N3 N 0.5921(3) 0.6069(3) 0.7450(3) 0.0303(8) Uani 1 1 d . . . . .
N4 N 0.5682(3) 0.5827(3) 0.6450(3) 0.0266(7) Uani 1 1 d . . . . .
N5 N 0.7032(3) 0.5891(3) 0.5684(3) 0.0265(7) Uani 1 1 d . . . . .
N6 N 0.8186(3) 0.6134(3) 0.6090(3) 0.0264(8) Uani 1 1 d . . . . .
N7 N 0.9062(3) 0.5174(3) 0.7632(3) 0.0256(7) Uani 1 1 d . . . . .
N8 N 0.8459(3) 0.4070(3) 0.7053(3) 0.0275(8) Uani 1 1 d . . . . .
N9 N 0.8829(3) 0.3545(3) 0.7671(3) 0.0295(8) Uani 1 1 d . . . . .
N10 N 0.9663(3) 0.4287(3) 0.8664(3) 0.0295(8) Uani 1 1 d . . . . .
N11 N 1.0441(3) 0.6373(3) 0.9399(3) 0.0263(7) Uani 1 1 d . . . . .
N12 N 1.0189(3) 0.7092(3) 0.8997(3) 0.0242(7) Uani 1 1 d . . . . .
C1 C 0.6756(4) 0.6045(3) 0.6497(3) 0.0266(9) Uani 1 1 d . . . . .
C2 C 0.8815(4) 0.6112(3) 0.5533(4) 0.0274(9) Uani 1 1 d . . . . .
C3 C 1.0041(3) 0.6414(3) 0.6210(3) 0.0242(8) Uani 1 1 d . . . . .
C4 C 1.0868(4) 0.6520(4) 0.5805(4) 0.0292(9) Uani 1 1 d . . . . .
H4A H 1.1679 0.6706 0.6235 0.035 Uiso 1 1 calc R . . . .
C5 C 1.0464(4) 0.6346(4) 0.4794(3) 0.0277(9) Uani 1 1 d . . . . .
H5 H 1.1015 0.6445 0.4547 0.033 Uiso 1 1 calc R . . . .
C6 C 0.9235(4) 0.6020(4) 0.4095(3) 0.0277(9) Uani 1 1 d . . . . .
C7 C 0.8839(4) 0.5827(4) 0.3037(4) 0.0319(10) Uani 1 1 d . . . . .
H7 H 0.9404 0.5956 0.2810 0.038 Uiso 1 1 calc R . . . .
C8 C 0.7657(4) 0.5459(4) 0.2335(4) 0.0323(10) Uani 1 1 d . . . . .
H8 H 0.7422 0.5342 0.1644 0.039 Uiso 1 1 calc R . . . .
C9 C 0.6805(4) 0.5260(4) 0.2675(4) 0.0308(10) Uani 1 1 d . . . . .
C10 C 0.7140(4) 0.5435(3) 0.3704(3) 0.0262(9) Uani 1 1 d . . . . .
H10 H 0.6560 0.5281 0.3911 0.031 Uiso 1 1 calc R . . . .
C11 C 0.8358(3) 0.5847(3) 0.4437(3) 0.0243(8) Uani 1 1 d . . . . .
C12 C 0.9760(4) 0.5292(4) 0.8607(3) 0.0271(9) Uani 1 1 d . . . . .
C13 C 1.0673(4) 0.8251(4) 0.9540(3) 0.0258(9) Uani 1 1 d . . . . .
C14 C 1.0301(3) 0.8785(3) 0.8847(3) 0.0230(8) Uani 1 1 d . . . . .
C15 C 1.0814(4) 0.9987(3) 0.9224(3) 0.0262(9) Uani 1 1 d . . . . .
H15 H 1.0595 1.0349 0.8778 0.031 Uiso 1 1 calc R . . . .
C16 C 1.1635(4) 1.0597(4) 1.0253(3) 0.0273(9) Uani 1 1 d . . . . .
H16 H 1.1987 1.1375 1.0488 0.033 Uiso 1 1 calc R . . . .
C17 C 1.1972(4) 1.0092(4) 1.0980(4) 0.0292(9) Uani 1 1 d . . . . .
C18 C 1.2771(4) 1.0746(4) 1.2038(4) 0.0288(9) Uani 1 1 d . . . . .
H18 H 1.3144 1.1518 1.2262 0.035 Uiso 1 1 calc R . . . .
C19 C 1.3017(4) 1.0274(3) 1.2756(4) 0.0282(9) Uani 1 1 d . . . . .
H19 H 1.3551 1.0725 1.3455 0.034 Uiso 1 1 calc R . . . .
C20 C 1.2455(3) 0.9110(4) 1.2426(3) 0.0271(9) Uani 1 1 d . . . . .
C21 C 1.1716(4) 0.8426(4) 1.1373(3) 0.0278(9) Uani 1 1 d . . . . .
H21 H 1.1386 0.7649 1.1156 0.033 Uiso 1 1 calc R . . . .
C22 C 1.1465(4) 0.8886(4) 1.0642(3) 0.0260(9) Uani 1 1 d . . . . .
P1 P 0.35580(10) 0.07751(9) -0.26614(9) 0.0291(3) Uani 1 1 d . . . . .
C23 C 0.3728(4) -0.0562(4) -0.3262(4) 0.0319(10) Uani 1 1 d . . . . .
C24 C 0.3996(4) -0.1229(4) -0.2709(4) 0.0321(10) Uani 1 1 d . . . . .
H24 H 0.4122 -0.0977 -0.2024 0.039 Uiso 1 1 calc R . . . .
C25 C 0.4075(4) -0.2279(4) -0.3193(4) 0.0316(10) Uani 1 1 d . . . . .
H25 H 0.4266 -0.2728 -0.2828 0.038 Uiso 1 1 calc R . . . .
C26 C 0.3867(4) -0.2659(4) -0.4227(4) 0.0311(10) Uani 1 1 d . . . . .
H26 H 0.3893 -0.3372 -0.4556 0.037 Uiso 1 1 calc R . . . .
C27 C 0.3623(4) -0.1977(4) -0.4764(4) 0.0334(10) Uani 1 1 d . . . . .
H27 H 0.3508 -0.2222 -0.5446 0.040 Uiso 1 1 calc R . . . .
C28 C 0.3552(4) -0.0920(4) -0.4278(4) 0.0299(9) Uani 1 1 d . . . . .
H28 H 0.3387 -0.0459 -0.4634 0.036 Uiso 1 1 calc R . . . .
C29 C 0.2011(4) 0.0555(4) -0.2974(4) 0.0323(10) Uani 1 1 d . . . . .
C30 C 0.1205(4) -0.0522(4) -0.3425(4) 0.0329(10) Uani 1 1 d . . . . .
H30 H 0.1451 -0.1150 -0.3579 0.040 Uiso 1 1 calc R . . . .
C31 C 0.0022(4) -0.0668(4) -0.3649(4) 0.0376(11) Uani 1 1 d . . . . .
H31 H -0.0525 -0.1396 -0.3952 0.045 Uiso 1 1 calc R . . . .
C32 C -0.0345(4) 0.0265(4) -0.3425(4) 0.0358(10) Uani 1 1 d . . . . .
H32 H -0.1140 0.0164 -0.3584 0.043 Uiso 1 1 calc R . . . .
C33 C 0.0470(4) 0.1351(4) -0.2961(4) 0.0422(12) Uani 1 1 d . . . . .
H33 H 0.0225 0.1977 -0.2792 0.051 Uiso 1 1 calc R . . . .
C34 C 0.1647(5) 0.1507(4) -0.2750(4) 0.0418(12) Uani 1 1 d . . . . .
H34 H 0.2189 0.2234 -0.2462 0.050 Uiso 1 1 calc R . . . .
C35 C 0.4474(4) 0.1331(4) -0.1284(4) 0.0335(10) Uani 1 1 d . . . . .
C36 C 0.4034(5) 0.1743(4) -0.0593(4) 0.0396(11) Uani 1 1 d . . . . .
H36 H 0.3232 0.1679 -0.0845 0.048 Uiso 1 1 calc R . . . .
C37 C 0.4789(5) 0.2247(4) 0.0467(4) 0.0417(12) Uani 1 1 d . . . . .
H37 H 0.4496 0.2518 0.0930 0.050 Uiso 1 1 calc R . . . .
C38 C 0.5983(4) 0.2348(4) 0.0839(4) 0.0372(11) Uani 1 1 d . . . . .
H38 H 0.6493 0.2711 0.1553 0.045 Uiso 1 1 calc R . . . .
C39 C 0.6429(4) 0.1919(4) 0.0170(4) 0.0364(11) Uani 1 1 d . . . . .
H39 H 0.7229 0.1973 0.0432 0.044 Uiso 1 1 calc R . . . .
C40 C 0.5685(4) 0.1410(4) -0.0889(4) 0.0354(10) Uani 1 1 d . . . . .
H40 H 0.5981 0.1119 -0.1345 0.042 Uiso 1 1 calc R . . . .
C41 C 0.3983(4) 0.1736(4) -0.3190(4) 0.0316(10) Uani 1 1 d . . . . .
C42 C 0.5111(4) 0.2502(4) -0.2697(4) 0.0377(11) Uani 1 1 d . . . . .
H42 H 0.5661 0.2586 -0.2046 0.045 Uiso 1 1 calc R . . . .
C43 C 0.5431(5) 0.3162(4) -0.3185(4) 0.0402(11) Uani 1 1 d . . . . .
H43 H 0.6195 0.3687 -0.2859 0.048 Uiso 1 1 calc R . . . .
C44 C 0.4602(5) 0.3023(4) -0.4149(4) 0.0422(12) Uani 1 1 d . . . . .
H44 H 0.4813 0.3460 -0.4471 0.051 Uiso 1 1 calc R . . . .
C45 C 0.3454(5) 0.2243(4) -0.4654(4) 0.0385(11) Uani 1 1 d . . . . .
H45 H 0.2906 0.2152 -0.5309 0.046 Uiso 1 1 calc R . . . .
C46 C 0.3140(4) 0.1602(4) -0.4167(4) 0.0352(10) Uani 1 1 d . . . . .
H46 H 0.2372 0.1086 -0.4487 0.042 Uiso 1 1 calc R . . . .
O5 O 0.8443(6) 0.6866(6) 1.0412(4) 0.098(2) Uani 1 1 d . . . . .
H5A H 0.8927 0.6507 1.0567 0.117 Uiso 1 1 d R . . . .
H5B H 0.8124 0.6678 0.9757 0.117 Uiso 1 1 d R . . . .
O6 O 0.7485(14) 0.4320(14) -0.0787(14) 0.130(6) Uani 0.5 1 d . . P . .
H6A H 0.7397 0.4914 -0.0443 0.194 Uiso 0.5 1 d G . P . .
H6B H 0.8122 0.4243 -0.0399 0.194 Uiso 0.5 1 d G . P . .
O7 O 0.5591(17) 0.4456(17) -0.0297(15) 0.154(7) Uani 0.5 1 d . U P . .
H7A H 0.5190 0.4604 0.0028 0.232 Uiso 0.5 1 d R . P . .
H7B H 0.5707 0.5008 -0.0468 0.232 Uiso 0.5 1 d R . P . .
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'
Fe Fe -1.1336 3.1974 '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'
O O 0.0492 0.0322 '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'
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
O1 Fe1 O3 89.75(13) . . ?
O1 Fe1 N1 163.83(15) . . ?
O1 Fe1 N6 84.25(14) . . ?
O1 Fe1 N7 92.98(14) . . ?
O1 Fe1 N12 93.79(14) . . ?
O3 Fe1 N1 93.16(14) . . ?
O3 Fe1 N6 95.08(14) . . ?
O3 Fe1 N7 164.11(14) . . ?
O3 Fe1 N12 84.68(14) . . ?
N6 Fe1 N1 79.65(15) . . ?
N6 Fe1 N7 100.77(15) . . ?
N7 Fe1 N1 88.56(15) . . ?
N12 Fe1 N1 102.32(15) . . ?
N12 Fe1 N6 178.02(15) . . ?
N12 Fe1 N7 79.52(15) . . ?
C3 O1 Fe1 110.9(3) . . ?
C9 O2 H2 109.5 . . ?
C14 O3 Fe1 110.7(3) . . ?
C20 O4 H4 109.5 . . ?
N2 N1 Fe1 141.0(3) . . ?
N2 N1 C1 107.7(3) . . ?
C1 N1 Fe1 110.8(3) . . ?
N3 N2 N1 106.0(3) . . ?
N2 N3 N4 112.0(3) . . ?
C1 N4 N3 103.7(3) . . ?
N6 N5 C1 106.5(3) . . ?
N5 N6 Fe1 121.8(3) . . ?
N5 N6 C2 124.3(4) . . ?
C2 N6 Fe1 113.9(3) . . ?
N8 N7 Fe1 140.7(3) . . ?
N8 N7 C12 107.2(4) . . ?
C12 N7 Fe1 111.9(3) . . ?
N9 N8 N7 106.4(3) . . ?
N8 N9 N10 112.3(3) . . ?
C12 N10 N9 102.4(3) . . ?
N12 N11 C12 106.8(4) . . ?
N11 N12 Fe1 121.8(3) . . ?
N11 N12 C13 124.4(4) . . ?
C13 N12 Fe1 113.7(3) . . ?
N1 C1 N5 121.2(4) . . ?
N4 C1 N1 110.6(4) . . ?
N4 C1 N5 128.2(4) . . ?
N6 C2 C3 109.5(4) . . ?
N6 C2 C11 127.9(4) . . ?
C3 C2 C11 122.6(4) . . ?
O1 C3 C2 121.0(4) . . ?
O1 C3 C4 120.2(4) . . ?
C2 C3 C4 118.8(4) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(4) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C11 120.6(4) . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 C11 118.1(4) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 C6 122.5(4) . . ?
C8 C7 H7 118.7 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.8(4) . . ?
C9 C8 H8 120.6 . . ?
O2 C9 C8 115.9(4) . . ?
O2 C9 C10 122.8(4) . . ?
C10 C9 C8 121.3(4) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C6 C11 C2 115.6(4) . . ?
C10 C11 C2 125.3(4) . . ?
C10 C11 C6 119.1(4) . . ?
N7 C12 N11 119.7(4) . . ?
N10 C12 N7 111.6(4) . . ?
N10 C12 N11 128.7(4) . . ?
N12 C13 C14 109.9(4) . . ?
N12 C13 C22 127.5(4) . . ?
C14 C13 C22 122.5(4) . . ?
O3 C14 C13 120.5(4) . . ?
O3 C14 C15 120.1(4) . . ?
C13 C14 C15 119.3(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 118.9(4) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 118.5 . . ?
C15 C16 C17 122.9(4) . . ?
C17 C16 H16 118.5 . . ?
C16 C17 C22 120.2(4) . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 C22 118.1(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(4) . . ?
C20 C19 H19 120.2 . . ?
O4 C20 C19 117.3(4) . . ?
O4 C20 C21 122.7(4) . . ?
C21 C20 C19 120.0(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C13 115.7(4) . . ?
C21 C22 C13 124.8(4) . . ?
C21 C22 C17 119.4(4) . . ?
C29 P1 C23 109.5(2) . . ?
C35 P1 C23 108.7(2) . . ?
C35 P1 C29 110.5(2) . . ?
C35 P1 C41 111.2(2) . . ?
C41 P1 C23 108.8(2) . . ?
C41 P1 C29 108.0(2) . . ?
C24 C23 P1 119.6(3) . . ?
C28 C23 P1 119.4(4) . . ?
C28 C23 C24 121.0(4) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 119.7(4) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 P1 120.8(3) . . ?
C30 C29 C34 120.6(4) . . ?
C34 C29 P1 118.6(4) . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.7(4) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(5) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(4) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(4) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 120.4 . . ?
C33 C34 C29 119.1(5) . . ?
C33 C34 H34 120.4 . . ?
C36 C35 P1 121.4(4) . . ?
C36 C35 C40 119.5(5) . . ?
C40 C35 P1 119.1(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(5) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 119.9(4) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(5) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0(4) . . ?
C39 C40 H40 120.0 . . ?
C42 C41 P1 121.5(4) . . ?
C42 C41 C46 121.2(5) . . ?
C46 C41 P1 117.1(3) . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.4(5) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.3(5) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.5(5) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 119.0(5) . . ?
C46 C45 H45 120.5 . . ?
C41 C46 H46 120.2 . . ?
C45 C46 C41 119.6(5) . . ?
C45 C46 H46 120.2 . . ?
H5A O5 H5B 108.7 . . ?
H6A O6 H6B 109.5 . . ?
H7A O7 H7B 104.5 . . ?
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
Fe1 O1 1.894(3) . ?
Fe1 O3 1.898(3) . ?
Fe1 N1 1.926(4) . ?
Fe1 N6 1.907(4) . ?
Fe1 N7 1.911(4) . ?
Fe1 N12 1.903(4) . ?
O1 C3 1.304(5) . ?
O2 H2 0.8200 . ?
O2 C9 1.359(5) . ?
O3 C14 1.303(5) . ?
O4 H4 0.8200 . ?
O4 C20 1.349(6) . ?
N1 N2 1.333(5) . ?
N1 C1 1.350(6) . ?
N2 N3 1.328(5) . ?
N3 N4 1.351(5) . ?
N4 C1 1.330(6) . ?
N5 N6 1.304(5) . ?
N5 C1 1.383(6) . ?
N6 C2 1.378(6) . ?
N7 N8 1.332(5) . ?
N7 C12 1.350(6) . ?
N8 N9 1.326(5) . ?
N9 N10 1.367(5) . ?
N10 C12 1.336(6) . ?
N11 N12 1.297(5) . ?
N11 C12 1.392(5) . ?
N12 C13 1.374(5) . ?
C2 C3 1.410(6) . ?
C2 C11 1.440(6) . ?
C3 C4 1.428(6) . ?
C4 H4A 0.9300 . ?
C4 C5 1.350(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.417(6) . ?
C6 C7 1.412(7) . ?
C6 C11 1.427(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(7) . ?
C9 C10 1.386(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.408(6) . ?
C13 C14 1.420(6) . ?
C13 C22 1.443(6) . ?
C14 C15 1.429(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.369(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.428(7) . ?
C17 C18 1.400(6) . ?
C17 C22 1.440(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.405(6) . ?
C20 C21 1.389(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(6) . ?
P1 C23 1.807(4) . ?
P1 C29 1.806(5) . ?
P1 C35 1.785(5) . ?
P1 C41 1.805(5) . ?
C23 C24 1.390(7) . ?
C23 C28 1.384(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.396(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.395(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.373(7) . ?
C29 C34 1.402(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(7) . ?
C35 C40 1.409(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.378(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.376(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.367(7) . ?
C41 C46 1.398(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.405(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.376(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.391(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(7) . ?
C46 H46 0.9300 . ?
O5 H5A 0.8502 . ?
O5 H5B 0.8498 . ?
O6 H6A 0.8498 . ?
O6 H6B 0.8500 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?
