#------------------------------------------------------------------------------
#$Date: 2025-10-06 10:58:41 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/52/1575225.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_1575225
loop_
_publ_author_name
'Adlbert, Lukas'
'Weber, Martin'
'Riesinger, Christoph'
'Seidl, Michael'
'Scheer, Manfred'
_publ_section_title
;
 A simple synthesis of group 2 anthracenides and their use as reducing
 agents for polypnictogen ligand complexes.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              15446
_journal_page_last               15454
_journal_paper_doi               10.1039/d5sc04242a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '2(C52 H69 Fe Mg N2 P6), C5 H12'
_chemical_formula_sum            'C109 H150 Fe2 Mg2 N4 P12'
_chemical_formula_weight         2048.28
_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             2025-01-13
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.01.10 svn.r16582094 for OlexSys, GUI svn.r7115)
;
_audit_update_record
;
2025-05-25 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.055(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4098(4)
_cell_length_b                   21.0640(5)
_cell_length_c                   18.1097(5)
_cell_measurement_reflns_used    5886
_cell_measurement_temperature    122.97(10)
_cell_measurement_theta_max      73.3930
_cell_measurement_theta_min      4.1860
_cell_volume                     5475.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      122.97(10)
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  26.00   1.00   60.00    --  -44.92  37.00-150.00   45
  2  ω     -4.00  24.00   1.00   60.00    --  -44.92  19.00 -90.00   28
  3  ω    -15.00  26.00   1.00   60.00    --  -44.92  37.00 -60.00   41
  4  ω     -5.00  30.00   1.00   60.00    --  -44.92  19.00-180.00   35
  5  ω    -18.00  40.00   1.00   60.00    --   44.92 -77.00  30.00   58
  6  ω    105.00 174.00   1.00  190.00    --  103.19 125.00-120.00   69
  7  ω     70.00 168.00   1.00  190.00    --  103.19  15.00 -30.00   98
  8  ω     37.00  72.00   1.00  190.00    --  103.19 -45.00-150.00   35
  9  ω    120.00 175.00   1.00  190.00    --  103.19  77.00-150.00   55
 10  ω     22.00 100.00   1.00  190.00    --  103.19 -94.00-180.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19828
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.426
_diffrn_reflns_theta_min         3.726
_exptl_absorpt_coefficient_mu    4.251
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         10428
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0554
_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)+(0.0346P)²+7.4720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7687
_reflns_number_total             10428
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc04242a2.cif
_cod_data_source_block           maw219_1m_mp_abs
_cod_depositor_comments
'Adding full bibliography for 1575224--1575230.cif.'
_cod_original_cell_volume        5475.4(2)
_cod_database_code               1575225
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C54.5H75FeMgN2P6
_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   0.819
_shelx_estimated_absorpt_t_min   0.698
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24B-C23B \\sim C24A-C23A \\sim C25B-C23B \\sim C25A-C23A \\sim C23A-C18 \\sim
C23B-C18
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C53 \\sim C54 \\sim C55 \\sim C57 \\sim C56: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 1.7A
C23B \\sim C23A \\sim C18 \\sim C24B \\sim C24A \\sim C25B \\sim C25A: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
4. Others
 Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C23B)=Sof(H23B)=Sof(C25B)=
 Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25A)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Fixed Sof: C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) C56(0.5) H56A(0.5)
 H56B(0.5) C55(0.5) H55A(0.5) H55B(0.5) C54(0.5) H54A(0.5) H54B(0.5) C53(0.5)
 H53A(0.5) H53B(0.5) H53C(0.5)
5.a Ternary CH refined with riding coordinates:
 C37(H37), C26(H26), C40(H40), C23A(H23A), C23B(H23B)
5.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C55(H55A,H55B), C54(H54A,H54B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C15(H15), C8(H8), C2(H2), C19(H19), C20(H20), C21(H21), C12(H12),
 C5(H5), C4(H4), C9(H9), C3(H3), C34(H34), C33(H33), C35(H35), C11(H11),
 C10(H10)
5.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C13(H13A,H13B,H13C), C52(H52A,H52B,H52C), C30(H30A,H30B,
 H30C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C49(H49A,H49B,H49C), C28(H28A,
 H28B,H28C), C39(H39A,H39B,H39C), C50(H50A,H50B,H50C), C38(H38A,H38B,H38C),
 C27(H27A,H27B,H27C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C24A(H24A,H24B,
 H24C), C25A(H25A,H25B,H25C), C24B(H24D,H24E,H24F), C25B(H25D,H25E,H25F),
 C57(H57A,H57B,H57C), C53(H53A,H53B,H53C)
;
_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 1.572
_oxdiff_exptl_absorpt_empirical_full_min 0.718
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
Fe1 Fe 0.89401(4) 0.31103(3) 0.33573(4) 0.03668(16) Uani 1 1 d . . . . .
P1 P 0.79864(6) 0.23192(4) 0.32417(5) 0.0281(2) Uani 1 1 d . . . . .
P2 P 0.64900(7) 0.26149(5) 0.29990(6) 0.0333(2) Uani 1 1 d . . . . .
P3 P 0.65115(7) 0.33166(5) 0.38876(5) 0.0306(2) Uani 1 1 d . . . . .
P6 P 0.67027(7) 0.33763(5) 0.22082(5) 0.0327(2) Uani 1 1 d . . . . .
P4 P 0.79367(7) 0.37271(5) 0.39453(5) 0.0331(2) Uani 1 1 d . . . . .
P5 P 0.79650(7) 0.38274(5) 0.27608(5) 0.0342(2) Uani 1 1 d . . . . .
Mg1 Mg 0.56510(8) 0.41004(6) 0.29191(6) 0.0278(3) Uani 1 1 d . . . . .
N2 N 0.4278(2) 0.40839(15) 0.25632(17) 0.0307(7) Uani 1 1 d . . . . .
N1 N 0.5682(2) 0.50594(14) 0.30936(16) 0.0289(6) Uani 1 1 d . . . . .
C17 C 0.6574(3) 0.53549(17) 0.32703(19) 0.0301(8) Uani 1 1 d . . . . .
C31 C 0.3899(2) 0.35077(18) 0.2218(2) 0.0337(8) Uani 1 1 d . . . . .
C47 C 1.0196(3) 0.3131(2) 0.4086(2) 0.0363(9) Uani 1 1 d . . . . .
C16 C 0.3717(3) 0.45825(19) 0.2601(2) 0.0345(9) Uani 1 1 d . . . . .
C1 C 0.8183(3) 0.17340(18) 0.2523(2) 0.0326(8) Uani 1 1 d . . . . .
C14 C 0.4919(3) 0.54184(18) 0.3045(2) 0.0342(8) Uani 1 1 d . . . . .
C22 C 0.7131(3) 0.55044(18) 0.2695(2) 0.0355(9) Uani 1 1 d . . . . .
C6 C 0.7980(3) 0.1897(2) 0.1778(2) 0.0388(9) Uani 1 1 d . . . . .
H6 H 0.765328 0.227985 0.165534 0.047 Uiso 1 1 calc R U . . .
C15 C 0.4017(3) 0.51896(19) 0.2846(2) 0.0362(9) Uani 1 1 d . . . . .
H15 H 0.353305 0.549107 0.288316 0.043 Uiso 1 1 calc R U . . .
C45 C 1.0156(3) 0.2871(2) 0.2846(2) 0.0388(9) Uani 1 1 d . . . . .
C7 C 0.7874(3) 0.18315(17) 0.4072(2) 0.0349(9) Uani 1 1 d . . . . .
C18 C 0.6905(3) 0.54444(18) 0.4014(2) 0.0346(8) Uani 1 1 d D U . . .
C46 C 1.0222(2) 0.26134(19) 0.3580(2) 0.0363(9) Uani 1 1 d . . . . .
C8 C 0.8332(3) 0.2036(2) 0.4739(2) 0.0406(10) Uani 1 1 d . . . . .
H8 H 0.871807 0.240146 0.474631 0.049 Uiso 1 1 calc R U . . .
C44 C 1.0092(3) 0.3539(2) 0.2897(2) 0.0408(10) Uani 1 1 d . . . . .
C2 C 0.8653(3) 0.11656(18) 0.2682(2) 0.0389(9) Uani 1 1 d . . . . .
H2 H 0.877996 0.103710 0.318390 0.047 Uiso 1 1 calc R U . . .
C43 C 1.0097(3) 0.37042(19) 0.3667(2) 0.0375(9) Uani 1 1 d . . . . .
C19 C 0.7784(3) 0.57203(19) 0.4167(2) 0.0421(10) Uani 1 1 d . . . . .
H19 H 0.801716 0.578858 0.466824 0.051 Uiso 1 1 calc R U . . .
C32 C 0.4004(3) 0.3403(2) 0.1475(2) 0.0409(9) Uani 1 1 d . . . . .
C36 C 0.3483(3) 0.3053(2) 0.2649(3) 0.0443(10) Uani 1 1 d . . . . .
C20 C 0.8314(3) 0.5893(2) 0.3610(3) 0.0468(11) Uani 1 1 d . . . . .
H20 H 0.890221 0.608978 0.372648 0.056 Uiso 1 1 calc R U . . .
C21 C 0.7999(3) 0.5784(2) 0.2882(2) 0.0448(10) Uani 1 1 d . . . . .
H21 H 0.837776 0.590100 0.250086 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7331(3) 0.12922(19) 0.4070(3) 0.0437(10) Uani 1 1 d . . . . .
H12 H 0.701476 0.114413 0.362012 0.052 Uiso 1 1 calc R U . . .
C37 C 0.4513(3) 0.3878(2) 0.1017(2) 0.0452(10) Uani 1 1 d . . . . .
H37 H 0.498307 0.409920 0.136644 0.054 Uiso 1 1 calc R U . . .
C5 C 0.8246(3) 0.1511(2) 0.1218(2) 0.0437(10) Uani 1 1 d . . . . .
H5 H 0.809539 0.162555 0.071380 0.052 Uiso 1 1 calc R U . . .
C26 C 0.6826(3) 0.5346(2) 0.1890(2) 0.0439(10) Uani 1 1 d . . . . .
H26 H 0.659000 0.489939 0.188521 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4977(3) 0.6132(2) 0.3169(2) 0.0487(11) Uani 1 1 d . . . . .
H29A H 0.556591 0.623590 0.345634 0.073 Uiso 1 1 calc R U . . .
H29B H 0.445497 0.627039 0.344139 0.073 Uiso 1 1 calc R U . . .
H29C H 0.494876 0.634951 0.268908 0.073 Uiso 1 1 calc R U . . .
C4 C 0.8735(3) 0.0958(2) 0.1393(3) 0.0485(11) Uani 1 1 d . . . . .
H4 H 0.893030 0.069530 0.100876 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6326(3) 0.2973(2) 0.4800(2) 0.0465(11) Uani 1 1 d . . . . .
H13A H 0.568677 0.281337 0.479270 0.070 Uiso 1 1 calc R U . . .
H13B H 0.642816 0.330073 0.518269 0.070 Uiso 1 1 calc R U . . .
H13C H 0.676502 0.262325 0.490853 0.070 Uiso 1 1 calc R U . . .
C9 C 0.8230(4) 0.1709(2) 0.5396(3) 0.0521(12) Uani 1 1 d . . . . .
H9 H 0.853670 0.185765 0.584927 0.062 Uiso 1 1 calc R U . . .
C3 C 0.8938(3) 0.07864(19) 0.2124(3) 0.0463(11) Uani 1 1 d . . . . .
H3 H 0.927397 0.040683 0.224373 0.056 Uiso 1 1 calc R U . . .
C52 C 1.0332(3) 0.3090(2) 0.4910(2) 0.0495(11) Uani 1 1 d . . . . .
H52A H 0.990917 0.338743 0.512712 0.074 Uiso 1 1 calc R U . . .
H52B H 1.097773 0.319923 0.507685 0.074 Uiso 1 1 calc R U . . .
H52C H 1.019883 0.265701 0.506729 0.074 Uiso 1 1 calc R U . . .
C30 C 0.2688(3) 0.4529(2) 0.2377(3) 0.0475(11) Uani 1 1 d . . . . .
H30A H 0.257318 0.416619 0.204181 0.071 Uiso 1 1 calc R U . . .
H30B H 0.246769 0.491869 0.212287 0.071 Uiso 1 1 calc R U . . .
H30C H 0.235263 0.446649 0.281903 0.071 Uiso 1 1 calc R U . . .
C40 C 0.3435(3) 0.3140(2) 0.3480(3) 0.0502(12) Uani 1 1 d . . . . .
H40 H 0.375178 0.354978 0.362137 0.060 Uiso 1 1 calc R U . . .
C23A C 0.6459(8) 0.5178(5) 0.4672(5) 0.034(2) Uani 0.561(17) 1 d D U P A 1
H23A H 0.609346 0.479563 0.449435 0.040 Uiso 0.561(17) 1 calc R U P A 1
C48 C 1.0099(3) 0.4363(2) 0.3975(3) 0.0511(11) Uani 1 1 d . . . . .
H48A H 0.969857 0.463564 0.364351 0.077 Uiso 1 1 calc R U . . .
H48B H 1.073561 0.453055 0.401679 0.077 Uiso 1 1 calc R U . . .
H48C H 0.986256 0.435528 0.446598 0.077 Uiso 1 1 calc R U . . .
C34 C 0.3170(3) 0.2410(2) 0.1563(3) 0.0601(14) Uani 1 1 d . . . . .
H34 H 0.289655 0.204160 0.133174 0.072 Uiso 1 1 calc R U . . .
C33 C 0.3620(3) 0.2847(2) 0.1149(3) 0.0539(12) Uani 1 1 d . . . . .
H33 H 0.366976 0.277007 0.063690 0.065 Uiso 1 1 calc R U . . .
C35 C 0.3119(3) 0.2508(2) 0.2306(3) 0.0568(13) Uani 1 1 d . . . . .
H35 H 0.282952 0.219855 0.258978 0.068 Uiso 1 1 calc R U . . .
C51 C 1.0431(3) 0.1938(2) 0.3786(3) 0.0479(11) Uani 1 1 d . . . . .
H51A H 1.008667 0.181906 0.420820 0.072 Uiso 1 1 calc R U . . .
H51B H 1.110119 0.189058 0.392239 0.072 Uiso 1 1 calc R U . . .
H51C H 1.024387 0.166242 0.336354 0.072 Uiso 1 1 calc R U . . .
C11 C 0.7246(4) 0.0965(2) 0.4730(3) 0.0547(13) Uani 1 1 d . . . . .
H11 H 0.687722 0.059063 0.472463 0.066 Uiso 1 1 calc R U . . .
C10 C 0.7689(4) 0.1175(2) 0.5389(3) 0.0583(14) Uani 1 1 d . . . . .
H10 H 0.761883 0.095071 0.583556 0.070 Uiso 1 1 calc R U . . .
C49 C 1.0098(3) 0.4000(2) 0.2267(3) 0.0543(12) Uani 1 1 d . . . . .
H49A H 0.982178 0.379965 0.181060 0.081 Uiso 1 1 calc R U . . .
H49B H 1.074060 0.412523 0.220234 0.081 Uiso 1 1 calc R U . . .
H49C H 0.973430 0.437680 0.237493 0.081 Uiso 1 1 calc R U . . .
C28 C 0.7620(4) 0.5358(2) 0.1388(2) 0.0561(13) Uani 1 1 d . . . . .
H28A H 0.784320 0.579518 0.134470 0.084 Uiso 1 1 calc R U . . .
H28B H 0.739695 0.519849 0.089612 0.084 Uiso 1 1 calc R U . . .
H28C H 0.813089 0.508970 0.160064 0.084 Uiso 1 1 calc R U . . .
C39 C 0.5038(3) 0.3578(3) 0.0423(2) 0.0572(13) Uani 1 1 d . . . . .
H39A H 0.544929 0.324466 0.064317 0.086 Uiso 1 1 calc R U . . .
H39B H 0.541132 0.390141 0.019725 0.086 Uiso 1 1 calc R U . . .
H39C H 0.459455 0.339116 0.004204 0.086 Uiso 1 1 calc R U . . .
C50 C 1.0283(3) 0.2498(3) 0.2148(3) 0.0534(12) Uani 1 1 d . . . . .
H50A H 0.998646 0.208120 0.217867 0.080 Uiso 1 1 calc R U . . .
H50B H 1.094903 0.244236 0.209663 0.080 Uiso 1 1 calc R U . . .
H50C H 0.999452 0.272909 0.171775 0.080 Uiso 1 1 calc R U . . .
C38 C 0.3858(4) 0.4383(3) 0.0680(3) 0.0694(16) Uani 1 1 d . . . . .
H38A H 0.336638 0.418205 0.035156 0.104 Uiso 1 1 calc R U . . .
H38B H 0.420640 0.468141 0.039443 0.104 Uiso 1 1 calc R U . . .
H38C H 0.357746 0.461194 0.107551 0.104 Uiso 1 1 calc R U . . .
C27 C 0.6026(4) 0.5756(3) 0.1559(3) 0.0694(16) Uani 1 1 d . . . . .
H27A H 0.548411 0.569793 0.184347 0.104 Uiso 1 1 calc R U . . .
H27B H 0.586243 0.563049 0.104244 0.104 Uiso 1 1 calc R U . . .
H27C H 0.621445 0.620282 0.157693 0.104 Uiso 1 1 calc R U . . .
C41 C 0.3946(4) 0.2623(3) 0.3927(3) 0.0748(17) Uani 1 1 d . . . . .
H41A H 0.360913 0.222070 0.384753 0.112 Uiso 1 1 calc R U . . .
H41B H 0.398376 0.273357 0.445420 0.112 Uiso 1 1 calc R U . . .
H41C H 0.457546 0.257814 0.376886 0.112 Uiso 1 1 calc R U . . .
C42 C 0.2445(4) 0.3187(4) 0.3695(4) 0.084(2) Uani 1 1 d . . . . .
H42A H 0.215106 0.357104 0.347589 0.126 Uiso 1 1 calc R U . . .
H42B H 0.245186 0.320914 0.423649 0.126 Uiso 1 1 calc R U . . .
H42C H 0.209117 0.281323 0.351326 0.126 Uiso 1 1 calc R U . . .
C24A C 0.5767(8) 0.5661(6) 0.4921(7) 0.041(2) Uani 0.561(17) 1 d D U P A 1
H24A H 0.606146 0.608030 0.495985 0.062 Uiso 0.561(17) 1 calc R U P A 1
H24B H 0.557330 0.553633 0.540613 0.062 Uiso 0.561(17) 1 calc R U P A 1
H24C H 0.522096 0.567680 0.455910 0.062 Uiso 0.561(17) 1 calc R U P A 1
C25A C 0.7134(9) 0.4966(5) 0.5312(5) 0.045(2) Uani 0.561(17) 1 d D U P A 1
H25A H 0.761340 0.469423 0.512495 0.067 Uiso 0.561(17) 1 calc R U P A 1
H25B H 0.679660 0.472697 0.566796 0.067 Uiso 0.561(17) 1 calc R U P A 1
H25C H 0.742833 0.533853 0.555668 0.067 Uiso 0.561(17) 1 calc R U P A 1
C24B C 0.5961(14) 0.5900(8) 0.5070(10) 0.057(4) Uani 0.439(17) 1 d D U P A 2
H24D H 0.653175 0.609513 0.530081 0.085 Uiso 0.439(17) 1 calc R U P A 2
H24E H 0.556557 0.576806 0.545607 0.085 Uiso 0.439(17) 1 calc R U P A 2
H24F H 0.562427 0.620732 0.474068 0.085 Uiso 0.439(17) 1 calc R U P A 2
C23B C 0.6215(10) 0.5314(7) 0.4618(7) 0.036(3) Uani 0.439(17) 1 d D U P A 2
H23B H 0.562644 0.513617 0.436539 0.043 Uiso 0.439(17) 1 calc R U P A 2
C25B C 0.6638(12) 0.4814(7) 0.5178(7) 0.047(3) Uani 0.439(17) 1 d D U P A 2
H25D H 0.683548 0.444098 0.490855 0.071 Uiso 0.439(17) 1 calc R U P A 2
H25E H 0.616784 0.468666 0.550921 0.071 Uiso 0.439(17) 1 calc R U P A 2
H25F H 0.717640 0.499668 0.547106 0.071 Uiso 0.439(17) 1 calc R U P A 2
C57 C 1.1338(8) 0.3808(5) 0.0542(6) 0.067(3) Uani 0.5 1 d . U P B -1
H57A H 1.157519 0.363103 0.009487 0.100 Uiso 0.5 1 calc R U P B -1
H57B H 1.086209 0.352472 0.071283 0.100 Uiso 0.5 1 calc R U P B -1
H57C H 1.185107 0.385125 0.093120 0.100 Uiso 0.5 1 calc R U P B -1
C56 C 1.0906(18) 0.4466(13) 0.0363(12) 0.082(5) Uani 0.5 1 d . U P B -1
H56A H 1.080549 0.464296 0.085662 0.098 Uiso 0.5 1 calc R U P B -1
H56B H 1.142770 0.471435 0.018911 0.098 Uiso 0.5 1 calc R U P B -1
C55 C 1.008(3) 0.469(2) -0.012(2) 0.076(5) Uani 0.5 1 d . U P B -1
H55A H 1.021895 0.463063 -0.063908 0.091 Uiso 0.5 1 calc R U P B -1
H55B H 0.955441 0.440489 -0.003336 0.091 Uiso 0.5 1 calc R U P B -1
C54 C 0.975(2) 0.5352(18) -0.0045(17) 0.065(5) Uani 0.5 1 d . U P B -1
H54A H 1.024329 0.565406 -0.015221 0.078 Uiso 0.5 1 calc R U P B -1
H54B H 0.958288 0.542789 0.046678 0.078 Uiso 0.5 1 calc R U P B -1
C53 C 0.8915(14) 0.5448(11) -0.0578(9) 0.058(4) Uani 0.5 1 d . U P B -1
H53A H 0.907253 0.534483 -0.107974 0.087 Uiso 0.5 1 calc R U P B -1
H53B H 0.871400 0.589125 -0.056062 0.087 Uiso 0.5 1 calc R U P B -1
H53C H 0.841039 0.516976 -0.044498 0.087 Uiso 0.5 1 calc R U P B -1
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'
Mg Mg 0.1719 0.1771 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 7 3 0.0162
9 1 -1 0.0230
9 2 3 0.0187
-7 -8 -2 0.0427
4 1 10 0.0209
2 -8 9 0.0305
-5 1 10 0.0401
0 12 6 0.0287
6 -10 -4 0.0353
9 0 -3 0.0262
1 9 9 0.0286
-2 -5 11 0.0301
4 10 -7 0.0310
-6 6 8 0.0408
5 -7 7 0.0282
-8 -6 2 0.0471
4 -10 5 0.0297
-5 11 1 0.0297
-3 -13 0 0.0378
1 -13 -1 0.0371
-3 -11 5 0.0366
-5 3 -9 0.0231
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
P1 Fe1 P4 93.49(4) . . ?
P1 Fe1 P5 96.05(4) . . ?
P5 Fe1 P4 56.71(4) . . ?
C47 Fe1 P1 124.83(12) . . ?
C47 Fe1 P4 103.70(11) . . ?
C47 Fe1 P5 137.11(12) . . ?
C45 Fe1 P1 108.56(12) . . ?
C45 Fe1 P4 157.86(12) . . ?
C45 Fe1 P5 116.90(12) . . ?
C45 Fe1 C47 65.63(15) . . ?
C45 Fe1 C46 39.43(16) . . ?
C45 Fe1 C44 38.98(16) . . ?
C45 Fe1 C43 66.05(16) . . ?
C46 Fe1 P1 99.96(11) . . ?
C46 Fe1 P4 140.13(12) . . ?
C46 Fe1 P5 155.08(12) . . ?
C46 Fe1 C47 39.00(15) . . ?
C44 Fe1 P1 143.44(13) . . ?
C44 Fe1 P4 119.46(13) . . ?
C44 Fe1 P5 90.18(12) . . ?
C44 Fe1 C47 65.54(15) . . ?
C44 Fe1 C46 65.69(16) . . ?
C43 Fe1 P1 163.84(12) . . ?
C43 Fe1 P4 93.24(12) . . ?
C43 Fe1 P5 99.93(12) . . ?
C43 Fe1 C47 39.09(16) . . ?
C43 Fe1 C46 65.89(15) . . ?
C43 Fe1 C44 39.56(16) . . ?
Fe1 P1 P2 113.34(5) . . ?
C1 P1 Fe1 116.83(12) . . ?
C1 P1 P2 104.65(13) . . ?
C1 P1 C7 103.57(18) . . ?
C7 P1 Fe1 116.94(14) . . ?
C7 P1 P2 99.35(13) . . ?
P3 P2 P1 95.30(5) . . ?
P3 P2 P6 89.57(5) . . ?
P6 P2 P1 98.26(5) . . ?
P2 P3 P4 104.55(5) . . ?
P2 P3 Mg1 87.61(5) . . ?
P4 P3 Mg1 99.56(5) . . ?
C13 P3 P2 113.64(16) . . ?
C13 P3 P4 108.46(15) . . ?
C13 P3 Mg1 138.11(15) . . ?
P2 P6 P5 100.12(5) . . ?
P2 P6 Mg1 89.11(5) . . ?
P5 P6 Mg1 90.92(5) . . ?
P3 P4 Fe1 112.23(5) . . ?
P5 P4 Fe1 61.50(4) . . ?
P5 P4 P3 95.13(5) . . ?
P6 P5 Fe1 112.29(5) . . ?
P4 P5 Fe1 61.79(4) . . ?
P4 P5 P6 108.70(5) . . ?
P6 Mg1 P3 72.46(4) . . ?
N2 Mg1 P3 126.11(10) . . ?
N2 Mg1 P6 115.61(10) . . ?
N2 Mg1 N1 94.22(13) . . ?
N1 Mg1 P3 120.87(10) . . ?
N1 Mg1 P6 131.08(10) . . ?
C31 N2 Mg1 118.1(2) . . ?
C16 N2 Mg1 123.4(3) . . ?
C16 N2 C31 118.4(3) . . ?
C17 N1 Mg1 118.0(2) . . ?
C14 N1 Mg1 123.0(3) . . ?
C14 N1 C17 119.1(3) . . ?
C22 C17 N1 119.3(3) . . ?
C18 C17 N1 119.6(3) . . ?
C18 C17 C22 120.9(4) . . ?
C32 C31 N2 118.8(4) . . ?
C32 C31 C36 121.4(4) . . ?
C36 C31 N2 119.6(4) . . ?
C46 C47 Fe1 70.0(2) . . ?
C46 C47 C52 126.1(4) . . ?
C43 C47 Fe1 69.5(2) . . ?
C43 C47 C46 108.2(3) . . ?
C43 C47 C52 125.4(4) . . ?
C52 C47 Fe1 130.1(3) . . ?
N2 C16 C15 124.2(3) . . ?
N2 C16 C30 120.9(4) . . ?
C15 C16 C30 114.9(3) . . ?
C6 C1 P1 119.2(3) . . ?
C2 C1 P1 122.3(3) . . ?
C2 C1 C6 117.8(4) . . ?
N1 C14 C15 124.3(4) . . ?
N1 C14 C29 121.1(4) . . ?
C15 C14 C29 114.5(4) . . ?
C17 C22 C26 121.7(4) . . ?
C21 C22 C17 118.1(4) . . ?
C21 C22 C26 120.2(4) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 H6 119.4 . . ?
C16 C15 H15 114.9 . . ?
C14 C15 C16 130.1(4) . . ?
C14 C15 H15 114.9 . . ?
C46 C45 Fe1 70.9(2) . . ?
C46 C45 C50 125.2(4) . . ?
C44 C45 Fe1 70.8(2) . . ?
C44 C45 C46 108.3(4) . . ?
C44 C45 C50 125.9(4) . . ?
C50 C45 Fe1 131.0(3) . . ?
C8 C7 P1 117.9(3) . . ?
C12 C7 P1 123.3(3) . . ?
C12 C7 C8 118.8(4) . . ?
C17 C18 C23A 125.2(6) . . ?
C17 C18 C23B 117.7(7) . . ?
C19 C18 C17 118.2(4) . . ?
C19 C18 C23A 115.9(5) . . ?
C19 C18 C23B 123.6(7) . . ?
C47 C46 Fe1 71.0(2) . . ?
C47 C46 C45 107.7(4) . . ?
C47 C46 C51 125.7(4) . . ?
C45 C46 Fe1 69.7(2) . . ?
C45 C46 C51 126.0(4) . . ?
C51 C46 Fe1 131.9(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C45 C44 Fe1 70.2(2) . . ?
C45 C44 C43 108.2(4) . . ?
C45 C44 C49 126.1(4) . . ?
C43 C44 Fe1 70.1(2) . . ?
C43 C44 C49 125.5(4) . . ?
C49 C44 Fe1 129.1(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H2 119.4 . . ?
C47 C43 Fe1 71.4(2) . . ?
C47 C43 C44 107.6(4) . . ?
C47 C43 C48 126.2(4) . . ?
C44 C43 Fe1 70.3(2) . . ?
C44 C43 C48 126.0(4) . . ?
C48 C43 Fe1 128.4(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C31 C32 C37 121.5(4) . . ?
C31 C32 C33 118.0(4) . . ?
C33 C32 C37 120.5(4) . . ?
C31 C36 C40 121.8(4) . . ?
C35 C36 C31 118.6(4) . . ?
C35 C36 C40 119.6(4) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C22 C21 H21 119.4 . . ?
C20 C21 C22 121.1(4) . . ?
C20 C21 H21 119.4 . . ?
C7 C12 H12 120.1 . . ?
C7 C12 C11 119.9(4) . . ?
C11 C12 H12 120.1 . . ?
C32 C37 H37 107.0 . . ?
C39 C37 C32 114.0(4) . . ?
C39 C37 H37 107.0 . . ?
C39 C37 C38 109.9(4) . . ?
C38 C37 C32 111.5(4) . . ?
C38 C37 H37 107.0 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.7(4) . . ?
C4 C5 H5 120.1 . . ?
C22 C26 H26 106.5 . . ?
C22 C26 C28 113.5(4) . . ?
C22 C26 C27 113.5(4) . . ?
C28 C26 H26 106.5 . . ?
C27 C26 H26 106.5 . . ?
C27 C26 C28 109.8(4) . . ?
C14 C29 H29A 109.5 . . ?
C14 C29 H29B 109.5 . . ?
C14 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
P3 C13 H13A 109.5 . . ?
P3 C13 H13B 109.5 . . ?
P3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C16 C30 H30A 109.5 . . ?
C16 C30 H30B 109.5 . . ?
C16 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C40 H40 107.2 . . ?
C41 C40 C36 112.4(4) . . ?
C41 C40 H40 107.2 . . ?
C41 C40 C42 109.6(4) . . ?
C42 C40 C36 112.8(4) . . ?
C42 C40 H40 107.2 . . ?
C18 C23A H23A 107.1 . . ?
C18 C23A C24A 108.7(8) . . ?
C18 C23A C25A 115.1(7) . . ?
C24A C23A H23A 107.1 . . ?
C25A C23A H23A 107.1 . . ?
C25A C23A C24A 111.4(9) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 119.9(5) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.9(5) . . ?
C34 C33 H33 119.6 . . ?
C36 C35 H35 119.5 . . ?
C34 C35 C36 121.1(5) . . ?
C34 C35 H35 119.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
C9 C10 C11 119.6(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
C18 C23B H23B 108.2 . . ?
C24B C23B C18 115.2(11) . . ?
C24B C23B H23B 108.2 . . ?
C24B C23B C25B 107.1(12) . . ?
C25B C23B C18 109.8(9) . . ?
C25B C23B H23B 108.2 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
C57 C56 H56A 103.7 . . ?
C57 C56 H56B 103.7 . . ?
H56A C56 H56B 105.3 . . ?
C55 C56 C57 134(2) . . ?
C55 C56 H56A 103.7 . . ?
C55 C56 H56B 103.7 . . ?
C56 C55 H55A 107.4 . . ?
C56 C55 H55B 107.4 . . ?
H55A C55 H55B 106.9 . . ?
C54 C55 C56 120(2) . . ?
C54 C55 H55A 107.4 . . ?
C54 C55 H55B 107.4 . . ?
C55 C54 H54A 110.0 . . ?
C55 C54 H54B 110.0 . . ?
C55 C54 C53 108.6(18) . . ?
H54A C54 H54B 108.3 . . ?
C53 C54 H54A 110.0 . . ?
C53 C54 H54B 110.0 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
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 P1 2.1585(11) . ?
Fe1 P4 2.2768(12) . ?
Fe1 P5 2.2706(12) . ?
Fe1 C47 2.143(4) . ?
Fe1 C45 2.115(4) . ?
Fe1 C46 2.130(4) . ?
Fe1 C44 2.123(4) . ?
Fe1 C43 2.120(4) . ?
P1 P2 2.2502(13) . ?
P1 C1 1.832(4) . ?
P1 C7 1.839(4) . ?
P2 P3 2.1832(14) . ?
P2 P6 2.1895(14) . ?
P3 P4 2.2223(14) . ?
P3 Mg1 2.6374(15) . ?
P3 C13 1.844(4) . ?
P6 P5 2.2117(14) . ?
P6 Mg1 2.5738(15) . ?
P4 P5 2.1596(14) . ?
Mg1 N2 2.027(3) . ?
Mg1 N1 2.044(3) . ?
N2 C31 1.450(5) . ?
N2 C16 1.331(5) . ?
N1 C17 1.438(5) . ?
N1 C14 1.331(5) . ?
C17 C22 1.407(5) . ?
C17 C18 1.401(5) . ?
C31 C32 1.384(6) . ?
C31 C36 1.403(6) . ?
C47 C46 1.426(6) . ?
C47 C43 1.426(6) . ?
C47 C52 1.491(6) . ?
C16 C15 1.409(6) . ?
C16 C30 1.508(5) . ?
C1 C6 1.398(6) . ?
C1 C2 1.393(5) . ?
C14 C15 1.402(6) . ?
C14 C29 1.521(6) . ?
C22 C21 1.397(6) . ?
C22 C26 1.521(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.381(6) . ?
C15 H15 0.9500 . ?
C45 C46 1.432(6) . ?
C45 C44 1.414(6) . ?
C45 C50 1.511(6) . ?
C7 C8 1.393(6) . ?
C7 C12 1.380(6) . ?
C18 C19 1.399(6) . ?
C18 C23A 1.512(9) . ?
C18 C23B 1.566(11) . ?
C46 C51 1.494(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(6) . ?
C44 C43 1.436(6) . ?
C44 C49 1.501(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(6) . ?
C43 C48 1.496(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.367(6) . ?
C32 C37 1.528(6) . ?
C32 C33 1.404(6) . ?
C36 C40 1.523(7) . ?
C36 C35 1.387(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(6) . ?
C21 H21 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.395(6) . ?
C37 H37 1.0000 . ?
C37 C39 1.509(6) . ?
C37 C38 1.514(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(6) . ?
C26 H26 1.0000 . ?
C26 C28 1.522(6) . ?
C26 C27 1.521(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.379(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.369(7) . ?
C3 H3 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.509(7) . ?
C40 C42 1.515(7) . ?
C23A H23A 1.0000 . ?
C23A C24A 1.520(10) . ?
C23A C25A 1.513(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C33 1.385(7) . ?
C34 C35 1.369(8) . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.375(7) . ?
C10 H10 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C24B C23B 1.542(12) . ?
C23B H23B 1.0000 . ?
C23B C25B 1.551(12) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C56 1.54(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.49(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.482(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.48(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
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
Fe1 P1 C1 C6 -72.1(3) . . . . ?
Fe1 P1 C1 C2 98.3(3) . . . . ?
Fe1 P1 C7 C8 6.4(4) . . . . ?
Fe1 P1 C7 C12 -176.4(3) . . . . ?
Fe1 C47 C46 C45 60.3(3) . . . . ?
Fe1 C47 C46 C51 -128.5(4) . . . . ?
Fe1 C47 C43 C44 -61.3(3) . . . . ?
Fe1 C47 C43 C48 124.5(4) . . . . ?
Fe1 C45 C46 C47 -61.2(3) . . . . ?
Fe1 C45 C46 C51 127.7(4) . . . . ?
Fe1 C45 C44 C43 60.1(3) . . . . ?
Fe1 C45 C44 C49 -124.6(4) . . . . ?
Fe1 C44 C43 C47 62.0(3) . . . . ?
Fe1 C44 C43 C48 -123.8(4) . . . . ?
P1 C1 C6 C5 170.1(3) . . . . ?
P1 C1 C2 C3 -168.3(3) . . . . ?
P1 C7 C8 C9 176.1(3) . . . . ?
P1 C7 C12 C11 -176.9(3) . . . . ?
P2 P1 C1 C6 54.1(3) . . . . ?
P2 P1 C1 C2 -135.5(3) . . . . ?
P2 P1 C7 C8 -115.9(3) . . . . ?
P2 P1 C7 C12 61.3(3) . . . . ?
Mg1 N2 C31 C32 -82.3(4) . . . . ?
Mg1 N2 C31 C36 94.1(4) . . . . ?
Mg1 N2 C16 C15 4.3(5) . . . . ?
Mg1 N2 C16 C30 -175.7(3) . . . . ?
Mg1 N1 C17 C22 81.3(4) . . . . ?
Mg1 N1 C17 C18 -93.8(4) . . . . ?
Mg1 N1 C14 C15 -2.2(5) . . . . ?
Mg1 N1 C14 C29 -179.2(3) . . . . ?
N2 C31 C32 C37 0.4(6) . . . . ?
N2 C31 C32 C33 -179.0(3) . . . . ?
N2 C31 C36 C40 -1.4(6) . . . . ?
N2 C31 C36 C35 179.5(4) . . . . ?
N2 C16 C15 C14 5.0(7) . . . . ?
N1 C17 C22 C21 -179.2(3) . . . . ?
N1 C17 C22 C26 -1.6(6) . . . . ?
N1 C17 C18 C19 178.6(3) . . . . ?
N1 C17 C18 C23A 8.5(7) . . . . ?
N1 C17 C18 C23B -9.5(7) . . . . ?
N1 C14 C15 C16 -6.1(7) . . . . ?
C17 N1 C14 C15 177.2(3) . . . . ?
C17 N1 C14 C29 0.3(5) . . . . ?
C17 C22 C21 C20 2.0(6) . . . . ?
C17 C22 C26 C28 -162.6(4) . . . . ?
C17 C22 C26 C27 71.1(5) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C17 C18 C23A C24A -91.0(10) . . . . ?
C17 C18 C23A C25A 143.3(7) . . . . ?
C17 C18 C23B C24B -115.4(14) . . . . ?
C17 C18 C23B C25B 123.6(11) . . . . ?
C31 N2 C16 C15 -172.7(4) . . . . ?
C31 N2 C16 C30 7.3(5) . . . . ?
C31 C32 C37 C39 146.8(4) . . . . ?
C31 C32 C37 C38 -87.9(5) . . . . ?
C31 C32 C33 C34 -1.5(7) . . . . ?
C31 C36 C40 C41 -118.8(5) . . . . ?
C31 C36 C40 C42 116.6(5) . . . . ?
C31 C36 C35 C34 0.7(7) . . . . ?
C16 N2 C31 C32 94.8(4) . . . . ?
C16 N2 C31 C36 -88.8(4) . . . . ?
C1 P1 C7 C8 136.5(3) . . . . ?
C1 P1 C7 C12 -46.3(4) . . . . ?
C1 C6 C5 C4 -0.9(6) . . . . ?
C1 C2 C3 C4 -1.9(7) . . . . ?
C14 N1 C17 C22 -98.2(4) . . . . ?
C14 N1 C17 C18 86.8(4) . . . . ?
C22 C17 C18 C19 3.6(6) . . . . ?
C22 C17 C18 C23A -166.5(6) . . . . ?
C22 C17 C18 C23B 175.5(6) . . . . ?
C6 C1 C2 C3 2.2(6) . . . . ?
C6 C5 C4 C3 1.3(7) . . . . ?
C45 C44 C43 Fe1 -60.1(3) . . . . ?
C45 C44 C43 C47 1.9(4) . . . . ?
C45 C44 C43 C48 176.0(4) . . . . ?
C7 P1 C1 C6 157.8(3) . . . . ?
C7 P1 C1 C2 -31.9(4) . . . . ?
C7 C8 C9 C10 1.2(7) . . . . ?
C7 C12 C11 C10 0.8(7) . . . . ?
C18 C17 C22 C21 -4.2(6) . . . . ?
C18 C17 C22 C26 173.4(4) . . . . ?
C18 C19 C20 C21 -1.6(7) . . . . ?
C46 C47 C43 Fe1 59.5(3) . . . . ?
C46 C47 C43 C44 -1.8(4) . . . . ?
C46 C47 C43 C48 -176.0(4) . . . . ?
C46 C45 C44 Fe1 -61.3(3) . . . . ?
C46 C45 C44 C43 -1.2(4) . . . . ?
C46 C45 C44 C49 174.1(4) . . . . ?
C8 C7 C12 C11 0.3(6) . . . . ?
C8 C9 C10 C11 -0.1(7) . . . . ?
C44 C45 C46 Fe1 61.2(3) . . . . ?
C44 C45 C46 C47 0.1(4) . . . . ?
C44 C45 C46 C51 -171.1(4) . . . . ?
C2 C1 C6 C5 -0.7(6) . . . . ?
C43 C47 C46 Fe1 -59.3(3) . . . . ?
C43 C47 C46 C45 1.1(4) . . . . ?
C43 C47 C46 C51 172.3(4) . . . . ?
C19 C18 C23A C24A 98.7(10) . . . . ?
C19 C18 C23A C25A -27.1(11) . . . . ?
C19 C18 C23B C24B 56.1(16) . . . . ?
C19 C18 C23B C25B -65.0(14) . . . . ?
C19 C20 C21 C22 0.9(7) . . . . ?
C32 C31 C36 C40 175.0(4) . . . . ?
C32 C31 C36 C35 -4.2(6) . . . . ?
C36 C31 C32 C37 -176.0(4) . . . . ?
C36 C31 C32 C33 4.6(6) . . . . ?
C21 C22 C26 C28 14.9(6) . . . . ?
C21 C22 C26 C27 -111.3(5) . . . . ?
C12 C7 C8 C9 -1.2(6) . . . . ?
C12 C11 C10 C9 -0.8(7) . . . . ?
C37 C32 C33 C34 179.0(4) . . . . ?
C5 C4 C3 C2 0.1(7) . . . . ?
C26 C22 C21 C20 -175.7(4) . . . . ?
C29 C14 C15 C16 171.0(4) . . . . ?
C52 C47 C46 Fe1 125.7(4) . . . . ?
C52 C47 C46 C45 -174.0(4) . . . . ?
C52 C47 C46 C51 -2.8(6) . . . . ?
C52 C47 C43 Fe1 -125.4(4) . . . . ?
C52 C47 C43 C44 173.3(4) . . . . ?
C52 C47 C43 C48 -0.9(7) . . . . ?
C30 C16 C15 C14 -175.0(4) . . . . ?
C40 C36 C35 C34 -178.5(4) . . . . ?
C23A C18 C19 C20 170.4(6) . . . . ?
C33 C32 C37 C39 -33.8(6) . . . . ?
C33 C32 C37 C38 91.5(5) . . . . ?
C33 C34 C35 C36 2.3(7) . . . . ?
C35 C36 C40 C41 60.4(6) . . . . ?
C35 C36 C40 C42 -64.2(6) . . . . ?
C35 C34 C33 C32 -1.9(7) . . . . ?
C49 C44 C43 Fe1 124.5(4) . . . . ?
C49 C44 C43 C47 -173.5(4) . . . . ?
C49 C44 C43 C48 0.7(6) . . . . ?
C50 C45 C46 Fe1 -127.2(4) . . . . ?
C50 C45 C46 C47 171.6(4) . . . . ?
C50 C45 C46 C51 0.5(6) . . . . ?
C50 C45 C44 Fe1 127.2(4) . . . . ?
C50 C45 C44 C43 -172.7(4) . . . . ?
C50 C45 C44 C49 2.7(7) . . . . ?
C23B C18 C19 C20 -172.1(7) . . . . ?
C57 C56 C55 C54 167.4(18) . . . . ?
C56 C55 C54 C53 -179(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.9925 7.0198 3.0007 -0.3291 -0.0498 0.9028
9.0032 1.0299 -0.9960 -0.2074 -0.5954 0.7301
8.9988 2.0261 3.0066 -0.5034 -0.4211 0.7950
-6.9923 -8.0208 -1.9989 0.2287 0.0344 -0.9514
3.9922 1.0034 10.0106 -0.9085 0.0936 0.3873
2.0021 -8.0024 9.0167 -0.9513 -0.2266 -0.2340
-5.0113 0.9745 10.0048 -0.6006 0.7043 -0.2942
-0.0181 11.9947 5.9943 -0.2217 0.7562 0.6417
6.0166 -9.9773 -3.9905 -0.0998 -1.0055 -0.0771
9.0060 0.0317 -2.9969 -0.0700 -0.7061 0.6718
0.9831 8.9950 9.0004 -0.5572 0.6424 0.5716
-2.0044 -5.0170 11.0132 -0.9096 0.2498 -0.3749
3.9964 10.0198 -7.0130 0.6299 -0.0228 0.7986
-6.0155 5.9734 7.9977 -0.3020 0.9442 -0.1172
5.0038 -6.9908 7.0159 -0.8742 -0.4466 0.0385
-7.9982 -6.0277 2.0022 -0.0119 0.3237 -0.9104
4.0084 -9.9922 5.0163 -0.7450 -0.5837 -0.1993
-5.0148 10.9834 0.9875 0.3246 0.8894 0.1949
-2.9869 -13.0100 0.0101 -0.1726 -0.4090 -0.9012
1.0155 -12.9963 -0.9882 -0.2301 -0.7122 -0.6015
-2.9932 -11.0147 5.0127 -0.5267 -0.1558 -0.7812
-4.9978 2.9926 -9.0140 0.9481 0.1945 -0.2524
