# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fg110_neu_p21-n
_database_code_depnum_ccdc_archive 'CCDC 2529860'
loop_
_audit_author_name
_audit_author_address
'Franziska Gilch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2026-02-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        DippBDIMgFp*
_chemical_formula_moiety         'C82 H112 Fe2 Mg2 N4 O4, 0.5(C7 H8)'
_chemical_formula_sum            'C85.50 H116 Fe2 Mg2 N4 O4'
_chemical_formula_weight         1424.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         C82H112Fe2Mg2N4O4
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.76217(5)
_cell_length_b                   20.24982(7)
_cell_length_c                   21.68721(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.2799(3)
_cell_angle_gamma                90
_cell_volume                     8239.54(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    296966
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      75.1340
_cell_measurement_theta_min      2.3110
_shelx_estimated_absorpt_T_max   0.634
_shelx_estimated_absorpt_T_min   0.424
_exptl_absorpt_coefficient_mu    3.344
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3060
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 0 11 0.1387
-7 0 -11 0.1000
-3 -12 -5 0.1471
-4 -12 3 0.1488
-12 1 3 0.0501
-2 13 -1 0.1388
0 -12 6 0.1566
-5 10 -7 0.1250
4 11 6 0.1226
4 -11 6 0.1494
11 0 5 0.1168
8 -9 5 0.1533
9 9 4 0.1136
9 0 -10 0.0712
-9 0 10 0.0836
-8 8 7 0.0893

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
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
7.3957 -0.2601 11.1430 -0.2283 -0.9611 -0.1552
-7.3949 0.0959 -11.1467 0.2288 0.9629 0.1429
-3.2326 -11.6847 -5.2291 0.1363 0.5572 -0.8191
-3.7072 -12.2871 2.5718 -0.3156 0.2463 -0.9164
-11.8400 1.2395 3.0898 -0.7844 0.5988 0.1617
-1.6250 12.9746 -1.1966 -0.0370 0.0228 0.9991
0.2465 -11.9350 5.8810 -0.2930 -0.1548 -0.9435
-4.6987 10.2256 -6.9524 0.1237 0.5017 0.8562
3.6762 11.3231 5.7231 -0.1399 -0.6036 0.7849
3.7701 -11.3700 5.5319 -0.0922 -0.3680 -0.9253
11.2138 -0.0958 5.4318 0.2826 -0.9502 -0.1313
8.3519 -8.5037 4.6476 0.1895 -0.6479 -0.7378
8.6943 8.5492 3.5957 0.2406 -0.7979 0.5527
8.8760 -0.1438 -9.6900 0.9916 -0.1288 -0.0095
-8.8760 0.1438 9.6900 -0.9916 0.1288 0.0095
-7.8873 7.5872 7.0494 -0.8061 0.1074 0.5819

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0072
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            512297
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.256
_diffrn_reflns_theta_min         2.986
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  60.00   0.50    0.30    --   62.92-151.00  17.00   56
  2  ω     31.00  56.00   0.50    0.30    --   62.92-123.00 178.00   50
  3  ω    -75.00 -50.00   0.50    0.30    --  -63.82 151.00  61.00   50
  4  ω    -69.00 -23.00   0.50    0.30    --  -63.82 123.00-100.00   92
  5  ω   -101.00 -76.00   0.50    0.30    --  -63.82-151.00  17.00   50
  6  ω    -98.00 -65.00   0.50    0.30    --  -73.68 123.00-100.00   66
  7  ω   -118.00 -69.00   0.50    0.30    --  -73.68 151.00  61.00   98
  8  ω   -110.00 -75.00   0.50    0.30    --  -73.68-151.00  17.00   70
  9  ω     64.00  89.00   0.50    0.30    --   75.56 151.00  61.00   50
 10  ω     54.00  79.00   0.50    0.30    --   75.56-151.00  17.00   50
 11  ω     48.00  74.00   0.50    0.30    --   75.87-123.00 178.00   52
 12  ω     64.00  89.00   0.50    0.30    --   75.87 151.00  61.00   50
 13  ω     88.00 114.00   0.50    0.30    --   75.87-151.00  17.00   52
 14  ω    -93.00 -68.00   0.50    0.30    --  -76.65 123.00-100.00   50
 15  ω   -121.00 -96.00   0.50    0.30    --  -76.65 151.00  61.00   50
 16  ω   -107.00 -81.00   0.50    0.30    --  -76.65-151.00  17.00   52
 17  ω     -3.00  22.00   0.50    0.30    --   -6.00  78.00 -58.40   50
 18  ω    -19.00   6.00   0.50    0.30    --   -6.00 103.00-139.66   50
 19  ω      0.00  25.00   0.50    0.30    --   10.00  98.00  26.35   50
 20  ω     13.00  38.00   0.50    0.30    --   18.00  91.00  44.86   50
 21  ω     14.00  39.00   0.50    0.30    --   18.00  88.00 -93.67   50
 22  ω     14.00  39.00   0.50    0.30    --   18.00  88.00 -25.52   50
 23  ω     16.00  41.00   0.50    0.30    --   18.00  85.00-135.60   50
 24  ω    -46.00 -15.00   0.50    0.30    --  -22.00 129.00 140.21   62
 25  ω     17.00  42.00   0.50    0.30    --   22.00  90.00  77.85   50
 26  ω     25.00  50.00   0.50    0.30    --   22.00  77.00-152.80   50
 27  ω     17.00  42.00   0.50    0.30    --   22.00  90.00 131.74   50
 28  ω     26.00  51.00   0.50    0.30    --   22.00  76.00  53.73   50
 29  ω     26.00  51.00   0.50    0.30    --   22.00  76.00  30.71   50
 30  ω     29.00  54.00   0.50    0.30    --   26.00  77.00 -81.61   50
 31  ω     31.00  56.00   0.50    0.30    --   26.00  75.00 158.71   50
 32  ω     31.00  56.00   0.50    0.30    --   26.00  74.00  71.95   50
 33  ω     29.00  54.00   0.50    0.30    --   26.00  77.00 -68.77   50
 34  ω     29.00  54.00   0.50    0.30    --   26.00  77.00 129.67   50
 35  ω     35.00  60.00   0.50    0.30    --   30.00  75.00 135.33   50
 36  ω     35.00  60.00   0.50    0.30    --   30.00  75.00  75.52   50
 37  ω    -61.00 -35.00   0.50    0.30    --  -30.00 -73.00 -93.29   52
 38  ω     35.00  60.00   0.50    0.30    --   30.00  75.00-110.74   50
 39  ω     37.00  62.00   0.50    0.30    --   30.00  70.00  60.84   50
 40  ω     36.00  61.00   0.50    0.30    --   30.00  73.00  -9.90   50
 41  ω    -63.00 -38.00   0.50    0.30    --  -34.00 -76.00 154.34   50
 42  ω     39.00  64.00   0.50    0.30    --   34.00  75.00-150.67   50
 43  ω     39.00  64.00   0.50    0.30    --   34.00  74.00-126.34   50
 44  ω     39.00  64.00   0.50    0.30    --   34.00  74.00   1.45   50
 45  ω     37.00  62.00   0.50    0.30    --   34.00  77.00 113.63   50
 46  ω     39.00  64.00   0.50    0.30    --   34.00  74.00 155.60   50
 47  ω     37.00  62.00   0.50    0.30    --   34.00  77.00-175.77   50
 48  ω     37.00  62.00   0.50    0.30    --   34.00  77.00  14.10   50
 49  ω     39.00  64.00   0.50    0.30    --   34.00  75.00  99.55   50
 50  ω     47.00  72.00   0.50    0.30    --   38.00  65.00-120.52   50
 51  ω     45.00  70.00   0.50    0.30    --   38.00  70.00   0.94   50
 52  ω     41.00  66.00   0.50    0.30    --   38.00  77.00 -87.00   50
 53  ω     45.00  70.00   0.50    0.30    --   38.00  70.00 139.34   50
 54  ω     42.00  67.00   0.50    0.30    --   38.00  76.00  45.99   50
 55  ω     44.00  69.00   0.50    0.30    --   38.00  73.00  75.82   50
 56  ω     44.00  69.00   0.50    0.30    --   38.00  72.00 119.99   50
 57  ω     42.00  67.00   0.50    0.30    --   38.00  76.00 -55.45   50
 58  ω     41.00  66.00   0.50    0.30    --   38.00  77.00 -45.98   50
 59  ω     42.00  67.00   0.50    0.30    --   38.00  76.00 168.43   50
 60  ω     49.00  74.00   0.50    0.30    --   42.00  71.00  66.74   50
 61  ω     48.00  73.00   0.50    0.30    --   42.00  73.00 -83.58   50
 62  ω     48.00  73.00   0.50    0.30    --   42.00  73.00-168.08   50
 63  ω    -75.00 -50.00   0.50    0.30    --  -42.00 -65.00 163.05   50
 64  ω     49.00  74.00   0.50    0.30    --   42.00  71.00   7.07   50
 65  ω     50.00  75.00   0.50    0.30    --   42.00  68.00 154.59   50
 66  ω     47.00  72.00   0.50    0.30    --   42.00  74.00-114.72   50
 67  ω     53.00  78.00   0.50    0.30    --   46.00  71.00 116.26   50
 68  ω     53.00  78.00   0.50    0.30    --   46.00  71.00  22.16   50
 69  ω     54.00  79.00   0.50    0.30    --   46.00  67.00 179.25   50
 70  ω     53.00  78.00   0.50    0.30    --   46.00  71.00-107.68   50
 71  ω     55.00  80.00   0.50    0.30    --   46.00  64.00 171.54   50
 72  ω     53.00  78.00   0.50    0.30    --   46.00  70.00 -62.39   50
 73  ω     55.00  80.00   0.50    0.30    --   46.00  62.00-127.66   50
 74  ω     52.00  77.00   0.50    0.30    --   46.00  73.00-124.99   50
 75  ω     53.00  78.00   0.50    0.30    --   46.00  70.00 125.63   50
 76  ω    -83.00 -57.00   0.50    0.30    --  -50.00 -70.00-122.94   52
 77  ω    -84.00 -59.00   0.50    0.30    --  -50.00 -64.00  21.22   50
 78  ω     57.00  82.00   0.50    0.30    --   50.00  70.00-102.84   50
 79  ω     57.00  82.00   0.50    0.30    --   50.00  70.00 139.89   50
 80  ω     56.00  81.00   0.50    0.30    --   50.00  73.00 -21.36   50
 81  ω     57.00  82.00   0.50    0.30    --   50.00  70.00 -50.51   50
 82  ω     58.00  83.00   0.50    0.30    --   50.00  69.00   5.86   50
 83  ω     58.00  83.00   0.50    0.30    --   50.00  69.00 -77.52   50
 84  ω     53.00  78.00   0.50    0.30    --   50.00  77.00  74.76   50
 85  ω     61.00  86.00   0.50    0.30    --   54.00  71.00 -37.31   50
 86  ω    -87.00 -61.00   0.50    0.30    --  -54.00 -72.00-137.37   52
 87  ω    -85.00 -59.00   0.50    0.30    --  -54.00 -73.00 -37.52   52
 88  ω     61.00  86.00   0.50    0.30    --   54.00  70.00 -44.21   50
 89  ω    -84.00 -59.00   0.50    0.30    --  -54.00 -73.00-173.18   50
 90  ω     63.00  88.00   0.50    0.30    --   54.00  62.00 -65.90   50
 91  ω     63.00  88.00   0.50    0.30    --   54.00  63.00 -57.52   50
 92  ω    -87.00 -61.00   0.50    0.30    --  -54.00 -69.00  68.17   52
 93  ω     61.00  86.00   0.50    0.30    --   54.00  70.00-126.64   50
 94  ω    -90.00 -64.00   0.50    0.30    --  -58.00 -72.00 -39.27   52
 95  ω     66.00  91.00   0.50    0.30    --   58.00  69.00-121.90   50
 96  ω     64.00  89.00   0.50    0.30    --   58.00  72.00-149.84   50
 97  ω     65.00  90.00   0.50    0.30    --   58.00  71.00  24.22   50
 98  ω     65.00  90.00   0.50    0.30    --   58.00  71.00 174.98   50
 99  ω     67.00  92.00   0.50    0.30    --   58.00  62.00 -50.99   50
100  ω     65.00  90.00   0.50    0.30    --   58.00  71.00 -39.36   50
101  ω     65.00  90.00   0.50    0.30    --   58.00  71.00 103.76   50
102  ω     65.00  90.00   0.50    0.30    --   58.00  70.00 117.33   50
103  ω    -88.00 -62.00   0.50    0.30    --  -58.00 -77.00  32.26   52
104  ω     66.00  91.00   0.50    0.30    --   58.00  69.00  60.30   50
105  ω     67.00  92.00   0.50    0.30    --   58.00  62.00 -89.36   50
106  ω     64.00  89.00   0.50    0.30    --   58.00  73.00 155.35   50
107  ω     67.00  92.00   0.50    0.30    --   58.00  64.00 147.41   50
108  ω     65.00  90.00   0.50    0.30    --   58.00  70.00   8.97   50
109  ω     68.00  93.00   0.50    0.30    --   62.00  73.00  25.20   50
110  ω     70.00  95.00   0.50    0.30    --   62.00  69.00 -57.50   50
111  ω     71.00  96.00   0.50    0.30    --   62.00  61.00 -68.87   50
112  ω     69.00  94.00   0.50    0.30    --   62.00  71.00  71.60   50
113  ω     69.00  94.00   0.50    0.30    --   62.00  71.00  57.79   50
114  ω     69.00  94.00   0.50    0.30    --   62.00  70.00-178.69   50
115  ω     69.00  94.00   0.50    0.30    --   62.00  71.00  11.02   50
116  ω     69.00  94.00   0.50    0.30    --   62.00  71.00  80.31   50
117  ω     69.00  94.00   0.50    0.30    --   62.00  71.00 123.51   50
118  ω     26.00  95.00   0.50    0.30    --   62.92   0.00 150.00  138
119  ω     28.00  54.00   0.50    0.30    --   62.92 -95.00-150.00   52
120  ω     62.00 100.00   0.50    0.30    --   62.92   0.00 -90.00   76
121  ω     26.00  69.00   0.50    0.30    --   62.92 -95.00   0.00   86
122  ω     27.00  52.00   0.50    0.30    --   62.92   0.00 -90.00   50
123  ω    -87.00 -22.00   0.50    0.30    --  -63.82 125.00  30.00  130
124  ω    -73.00 -22.00   0.50    0.30    --  -63.82 125.00   0.00  102
125  ω    -86.00 -25.00   0.50    0.30    --  -63.82 125.00-150.00  122
126  ω    -55.00 -22.00   0.50    0.30    --  -63.82 125.00 -30.00   66
127  ω    -90.00 -61.00   0.50    0.30    --  -63.82 125.00 -30.00   58
128  ω     72.00  97.00   0.50    0.30    --   66.00  72.00  63.11   50
129  ω    -96.00 -70.00   0.50    0.30    --  -66.00 -75.00  24.20   52
130  ω     71.00  96.00   0.50    0.30    --   66.00  74.00-153.04   50
131  ω     75.00 105.00   0.50    0.30    --   70.00  75.00 -29.37   60
132  ω     75.00 100.00   0.50    0.30    --   70.00  75.00 146.30   50
133  ω   -104.00 -78.00   0.50    0.30    --  -70.00 -65.00-122.34   52
134  ω   -102.00 -76.00   0.50    0.30    --  -70.00 -72.00 145.64   52
135  ω   -101.00 -75.00   0.50    0.30    --  -70.00 -73.00  12.14   52
136  ω   -101.00 -75.00   0.50    0.30    --  -70.00 -73.00 112.84   52
137  ω   -106.00 -79.00   0.50    0.30    --  -70.00 -65.00 -24.41   54
138  ω    -99.00 -74.00   0.50    0.30    --  -70.00 -75.00 124.99   50
139  ω   -101.00 -75.00   0.50    0.30    --  -70.00 -74.00  88.19   52
140  ω   -101.00 -75.00   0.50    0.30    --  -70.00 -74.00   1.69   52
141  ω   -100.00 -74.00   0.50    0.30    --  -70.00 -75.00 -35.53   52
142  ω   -109.00 -37.00   0.50    0.30    --  -73.68   0.00 -60.00  144
143  ω   -120.00 -94.00   0.50    0.30    --  -74.00 -40.00-108.13   52
144  ω   -105.00 -79.00   0.50    0.30    --  -74.00 -73.00-134.50   52
145  ω   -111.00 -79.00   0.50    0.30    --  -74.00 -73.00-178.56   64
146  ω   -105.00 -79.00   0.50    0.30    --  -74.00 -76.00 -39.89   52
147  ω   -114.00 -83.00   0.50    0.30    --  -74.00 -64.00-109.46   62
148  ω   -110.00 -78.00   0.50    0.30    --  -74.00 -75.00  -1.37   64
149  ω   -105.00 -79.00   0.50    0.30    --  -74.00 -74.00-139.99   52
150  ω   -107.00 -81.00   0.50    0.30    --  -74.00 -72.00 -73.28   52
151  ω   -113.00 -82.00   0.50    0.30    --  -74.00 -65.00-133.72   62
152  ω    -76.00 -50.00   0.50    0.30    --  -74.00 145.00 125.37   52
153  ω   -114.00 -80.00   0.50    0.30    --  -74.00 145.00 125.37   68
154  ω     48.00 102.00   0.50    0.30    --   75.56-125.00  30.00  108
155  ω   -106.00 -80.00   0.50    0.30    --  -78.00 -78.00  51.69   52
156  ω   -106.00 -80.00   0.50    0.30    --  -78.00 -78.00  42.68   52
157  ω   -108.00 -82.00   0.50    0.30    --  -78.25 -80.00  15.85   52
158  ω   -105.00 -79.00   0.50    0.30    --  -78.25 -84.00 101.72   52
159  ω    -63.00 -38.00   0.50    0.30    --  -78.25 115.00 -41.57   50
160  ω    -98.00 -70.00   0.50    0.30    --  -78.25 115.00 -41.57   56
161  ω    -61.00 -36.00   0.50    0.30    --  -78.25  56.00 143.87   50
162  ω   -105.00 -80.00   0.50    0.30    --  -78.25 -80.00  63.20   50
163  ω   -106.00 -80.00   0.50    0.30    --  -78.25 -79.00-176.27   52
164  ω   -109.00 -83.00   0.50    0.30    --  -78.25 -76.00  32.99   52
165  ω   -111.00 -81.00   0.50    0.30    --  -78.25 -77.00 -10.51   60
166  ω   -110.00 -84.00   0.50    0.30    --  -78.25 -77.00 -73.78   52
167  ω   -104.00 -79.00   0.50    0.30    --  -78.25 -81.00-107.24   50
168  ω   -109.00 -81.00   0.50    0.30    --  -78.25 -78.00 133.53   56
169  ω    -88.00 -39.00   0.50    0.30    --  -78.25 122.00  57.54   98
170  ω   -107.00 -80.00   0.50    0.30    --  -78.25 -79.00 111.09   54
171  ω   -106.00 -81.00   0.50    0.30    --  -78.25 -77.00-171.17   50
172  ω   -110.00 -80.00   0.50    0.30    --  -78.25 -81.00  27.44   60
173  ω   -105.00 -80.00   0.50    0.30    --  -78.25 -79.00 171.33   50
174  ω   -106.00 -81.00   0.50    0.30    --  -78.25 -78.00 147.37   50
175  ω    -62.00 -36.00   0.50    0.30    --  -78.25  60.00-143.05   52
176  ω   -115.00 -85.00   0.50    0.30    --  -78.25 -70.00-169.71   60
177  ω   -104.00 -79.00   0.50    0.30    --  -78.25 -82.00 -88.07   50
178  ω   -113.00 -82.00   0.50    0.30    --  -78.25 -78.00 -47.95   62
179  ω   -105.00 -79.00   0.50    0.30    --  -78.25 -81.00 126.09   52
180  ω   -106.00 -80.00   0.50    0.30    --  -78.25 -79.00-135.27   52
181  ω    -62.00 -36.00   0.50    0.30    --  -78.25 124.00 172.85   52
182  ω    -77.00 -43.00   0.50    0.30    --  -78.25  88.00-161.82   68
183  ω    -92.00 -66.00   0.50    0.30    --  -78.25 124.00 172.85   52
184  ω   -109.00 -41.00   0.50    0.30    --  -78.25 130.00-179.59  136
185  ω   -104.00 -79.00   0.50    0.30    --  -78.25 -86.00   7.91   50
186  ω    -66.00 -41.00   0.50    0.30    --  -78.25 123.00 103.44   50
187  ω    -99.00 -73.00   0.50    0.30    --  -78.25 123.00 103.44   52
188  ω   -112.00 -82.00   0.50    0.30    --  -78.25 -77.00 154.62   60
189  ω   -112.00 -43.00   0.50    0.30    --  -78.25 135.00 -39.86  138
190  ω   -110.00 -79.00   0.50    0.30    --  -78.25 -87.00 -27.54   62
191  ω   -109.00 -81.00   0.50    0.30    --  -78.25 -78.00 -56.32   56
192  ω   -105.00 -79.00   0.50    0.30    --  -78.25 -84.00-109.03   52
193  ω    -78.00 -37.00   0.50    0.30    --  -78.25 117.00  46.36   82
194  ω   -106.00 -80.00   0.50    0.30    --  -78.25 -79.00-149.96   52
195  ω   -106.00 -79.00   0.50    0.30    --  -78.25 -81.00-101.24   54
196  ω   -104.00 -79.00   0.50    0.30    --  -78.25 -81.00   3.88   50
197  ω   -104.00 -79.00   0.50    0.30    --  -78.25 -82.00 -78.66   50
198  ω   -113.00 -79.00   0.50    0.30    --  -78.25 -83.00 105.67   68
199  ω   -105.00 -80.00   0.50    0.30    --  -78.25 -80.00 -63.24   50
200  ω    -67.00 -42.00   0.50    0.30    --  -78.25  89.00  18.44   50
201  ω   -106.00 -81.00   0.50    0.30    --  -78.25 -78.00 118.59   50
202  ω    -84.00 -37.00   0.50    0.30    --  -78.25 127.00-138.35   94
203  ω   -104.00 -79.00   0.50    0.30    --  -78.25 -90.00  56.95   50
204  ω   -112.00 -79.00   0.50    0.30    --  -78.25 -83.00 -12.15   66
205  ω   -104.00 -79.00   0.50    0.30    --  -78.25 -84.00  75.12   50
206  ω   -113.00 -81.00   0.50    0.30    --  -78.25 -78.00  87.42   64
207  ω   -105.00 -80.00   0.50    0.30    --  -78.25 -79.00  80.95   50
208  ω    -66.00 -41.00   0.50    0.30    --  -78.25 101.00 116.53   50
209  ω     40.00  98.00   0.50    0.30    --   79.75-112.00-137.49  116
210  ω     40.00  77.00   0.50    0.30    --   79.75  -4.00  32.40   74
211  ω     67.00 126.00   0.50    0.30    --   79.75  23.00 163.75  118
212  ω     88.00 113.00   0.50    0.30    --   79.75   5.00   4.84   50
213  ω     45.00  78.00   0.50    0.30    --   79.75   5.00   4.84   66
214  ω     37.00 110.00   0.50    0.30    --   79.75-129.00-141.90  146
215  ω     39.00  64.00   0.50    0.30    --   79.75 -59.00 -83.08   50
216  ω     51.00 111.00   0.50    0.30    --   79.75-131.00 -53.32  120
217  ω     52.00  79.00   0.50    0.30    --   79.75  -4.00 -29.58   54
218  ω     45.00  70.00   0.50    0.30    --   79.75 -81.00 -18.14   50
219  ω     42.00 123.00   0.50    0.30    --   79.75-149.00  -7.34  162
220  ω     89.00 114.00   0.50    0.30    --   79.75  78.00  70.53   50
221  ω     40.00  65.00   0.50    0.30    --   79.75  -4.00  77.00   50
222  ω     66.00 118.00   0.50    0.30    --   79.75  23.00 -64.47  104
223  ω     40.00  67.00   0.50    0.30    --   79.75-111.00 -14.08   54
224  ω     99.00 124.00   0.50    0.30    --   79.75  11.00 -76.11   50
225  ω     49.00  78.00   0.50    0.30    --   79.75  11.00 -76.11   58
226  ω     48.00 107.00   0.50    0.30    --   79.75   7.00 123.50  118
227  ω     40.00  70.00   0.50    0.30    --   79.75  -4.00 -46.07   60
228  ω     93.00 123.00   0.50    0.30    --   79.75  47.00 -69.92   60
229  ω     91.00 116.00   0.50    0.30    --   79.75  49.00 154.01   50
230  ω     43.00 111.00   0.50    0.30    --   79.75-131.00  13.11  136
231  ω     90.00 115.00   0.50    0.30    --   79.75  78.00 159.74   50
232  ω     98.00 126.00   0.50    0.30    --   79.75  42.00-139.50   56
233  ω     40.00  99.00   0.50    0.30    --   79.75-116.00  85.52  118
234  ω     39.00 106.00   0.50    0.30    --   79.75-123.00 115.14  134
235  ω     91.00 123.00   0.50    0.30    --   79.75  45.00  70.73   64
236  ω     42.00  88.00   0.50    0.30    --   79.75  -3.00 110.49   92
237  ω     83.00 116.00   0.50    0.30    --   79.75  -2.00-131.13   66
238  ω     48.00  80.00   0.50    0.30    --   79.75  -2.00-131.13   64
239  ω     74.00 111.00   0.50    0.30    --   79.75-136.00 176.00   74
240  ω     47.00  78.00   0.50    0.30    --   79.75  -4.00-179.67   62
241  ω    100.00 127.00   0.50    0.30    --   79.75  36.00-177.89   54
242  ω     46.00  71.00   0.50    0.30    --   79.75-136.00 176.00   50
243  ω     55.00 125.00   0.50    0.30    --   79.75  15.00  21.78  140
244  ω     40.00  93.00   0.50    0.30    --   79.75-113.00  32.17  106
245  ω     65.00 126.00   0.50    0.30    --   79.75  22.00  66.38  122
246  ω     52.00 101.00   0.50    0.30    --   79.75   9.00-108.36   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0517761000
_diffrn_orient_matrix_UB_12      -0.0014261000
_diffrn_orient_matrix_UB_13      -0.0548866000
_diffrn_orient_matrix_UB_21      -0.0632663000
_diffrn_orient_matrix_UB_22      -0.0102690000
_diffrn_orient_matrix_UB_23      -0.0445041000
_diffrn_orient_matrix_UB_31      -0.0076177000
_diffrn_orient_matrix_UB_32      0.0753910000
_diffrn_orient_matrix_UB_33      -0.0071130000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16306
_reflns_number_total             16896
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.92a 64-bit (release 29-05-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         16896
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+2.8603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0823
_refine_special_details          ?
_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
 C13-C14
 1.51 with sigma of 0.02
 C14-C15 = C14-C19 = C16-C17
 1.39 with sigma of 0.02
 C15-C16 = C17-C18 = C18-C19
 1.38 with sigma of 0.02
 C13-C15 = C13-C19
 2.52 with sigma of 0.04
 C14-C16
 2.42 with sigma of 0.04
 C14-C18
 2.41 with sigma of 0.04
 C15-C17
 2.39 with sigma of 0.04
 C16-C18 = C17-C19
 2.4 with sigma of 0.04
 C14-C15 \\sim C15-C16 \\sim C16-C17 \\sim C17-C18 \\sim C18-C19 \\sim C19-C14
 with sigma of 0.02
 C14-C18 \\sim C14-C16 \\sim C19-C17 \\sim C15-C19 \\sim C16-C18 \\sim C15-C17
 with sigma of 0.04
 C13-C19 \\sim C13-C15
 with sigma of 0.04
 C00K-C01J \\sim C00K-C21
 with sigma of 0.02
 C01J-C12 \\sim C21-C1A
 with sigma of 0.02
 C01J-C20 \\sim C21-C9A
 with sigma of 0.02
 C00K-C12 \\sim C00K-C1A
 with sigma of 0.04
 C00K-C20 \\sim C00K-C9A
 with sigma of 0.04
 C12-C20 \\sim C1A-C9A
 with sigma of 0.04
 C01P-C02I \\sim C01P-C11
 with sigma of 0.02
 C01P-C02K \\sim C01P-C02L
 with sigma of 0.02
3. Restrained planarity
 C13, C14, C15, C16, C17, C18, C19
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C13, C14, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C21)=Sof(H21)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C1A)=Sof(H1AA)=
 Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(C01J)=Sof(H01N)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C20)=Sof(H20A)=
 Sof(H20B)=Sof(H20C)=FVAR(1)
 Sof(H01S)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C02L)=Sof(H16)=Sof(H24)=
 Sof(H25)=1-FVAR(2)
 Sof(H01R)=Sof(C02I)=Sof(H13)=Sof(HX)=Sof(HY)=Sof(C02K)=Sof(H15)=Sof(H22)=
 Sof(H23)=FVAR(2)
 Fixed Sof: C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C14(0.5) C15(0.5) H15A(0.5)
 C16(0.5) H16A(0.5) C17(0.5) H17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5)
7.a Ternary CH refined with riding coordinates:
 C00S(H00S), C00W(H00W), C014(H014), C01J(H01N), C01N(H01Q), C01P(H01R),
 C01P(H01S), C01S(H01X), C01T(H01Y), C21(H21)
7.b Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C6(H6), C00Y(H00Y), C9(H9), C013(H013), C016(H016), C01A(H01D),
 C01L(H01O), C01M(H01P), C01R(H01W), C01U(H01Z), C01W(H1), C01X(H2), C022(H022),
  C15(H15A), C16(H16A), C17(H17), C18(H18), C19(H19)
7.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C01D(H01E,H01F,H01G), C01G(H01H,H01I,H01J), C01H(H01K,
 H01L,H01M), C01Q(H01T,H01U,H01V), C01V(H01,H,HA), C01Y(H3,HB,HC), C01Z(H4,HD,
 HE), C020(H02A,H02B,H02C), C021(H02D,H02E,H02F), C023(H02G,H02H,H02I),
 C024(H02J,H02K,H02L), C025(H02M,H02N,H02O), C026(H02P,H02Q,H02R), C027(H02S,
 H02T,H02U), C028(H02V,H02W,H02X), C029(H02Y,HF,HG), C02A(H02Z,HH,HI), C02B(H02,
 HJ,HK), C02C(H5,HL,HM), C02D(H7,HN,HO), C02E(H8,HP,HQ), C02F(H10,HR,HS),
 C02G(H11,HT,HU), C02H(H12,HV,HW), C02I(H13,HX,HY), C02J(H14,HZ,H20), C02K(H15,
 H22,H23), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C),
 C9A(H9AA,H9AB,H9AC), C1A(H1AA,H1AB,H1AC), C11(H11A,H11B,H11C), C02L(H16,H24,
 H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.65172(2) 0.40192(2) 0.88346(2) 0.01994(5) Uani 1 1 d . . . . .
Fe2 Fe 0.50064(2) 0.23301(2) 0.65492(2) 0.02359(5) Uani 1 1 d . . . . .
Mg2 Mg 0.41233(2) 0.38137(2) 0.80095(2) 0.01813(8) Uani 1 1 d . . . . .
Mg1 Mg 0.71685(2) 0.35033(2) 0.69010(2) 0.02008(8) Uani 1 1 d . . . . .
O3 O 0.71349(5) 0.40893(5) 0.76163(4) 0.0303(2) Uani 1 1 d . . . . .
O4 O 0.50946(5) 0.39122(5) 0.83237(5) 0.0317(2) Uani 1 1 d . . . . .
O2 O 0.62982(5) 0.29666(5) 0.69795(4) 0.02865(19) Uani 1 1 d . . . . .
O1 O 0.42215(5) 0.32819(5) 0.72705(4) 0.0350(2) Uani 1 1 d . . . . .
N4 N 0.36036(5) 0.46845(5) 0.79221(4) 0.01945(19) Uani 1 1 d . . . . .
N3 N 0.34101(5) 0.34036(5) 0.85794(4) 0.01989(19) Uani 1 1 d . . . . .
N1 N 0.72895(5) 0.38774(5) 0.60503(5) 0.0224(2) Uani 1 1 d . . . . .
N2 N 0.79793(5) 0.28559(5) 0.68571(5) 0.0215(2) Uani 1 1 d . . . . .
C00D C 0.37341(6) 0.50951(6) 0.73925(5) 0.0213(2) Uani 1 1 d . . . . .
C00E C 0.32781(6) 0.27037(6) 0.85813(6) 0.0224(2) Uani 1 1 d . . . . .
C7 C 0.80558(6) 0.25670(6) 0.63132(6) 0.0233(2) Uani 1 1 d . . . . .
C00G C 0.83874(6) 0.26294(6) 0.73785(6) 0.0235(2) Uani 1 1 d . . . . .
C00H C 0.71050(7) 0.45299(6) 0.58388(5) 0.0247(2) Uani 1 1 d . . . . .
C00I C 0.81652(7) 0.20782(7) 0.77224(6) 0.0261(3) Uani 1 1 d . . . . .
C00J C 0.42215(6) 0.56232(6) 0.74257(6) 0.0222(2) Uani 1 1 d . . . . .
C00K C 0.34068(6) 0.49174(6) 0.68284(6) 0.0251(2) Uani 1 1 d D . . . .
C8 C 0.30224(6) 0.37960(6) 0.89399(5) 0.0227(2) Uani 1 1 d . . . . .
C00M C 0.26540(7) 0.24611(7) 0.82935(6) 0.0274(3) Uani 1 1 d . . . . .
C00N C 0.43628(7) 0.59765(6) 0.68871(6) 0.0254(3) Uani 1 1 d . . . . .
H00N H 0.468730 0.633635 0.690129 0.031 Uiso 1 1 calc R U . . .
C6 C 0.77343(7) 0.27985(6) 0.57646(6) 0.0252(2) Uani 1 1 d . . . . .
H6 H 0.772767 0.249042 0.543424 0.030 Uiso 1 1 calc R U . . .
C5 C 0.74226(6) 0.34127(6) 0.56305(5) 0.0237(2) Uani 1 1 d . . . . .
C00Q C 0.63856(7) 0.47238(7) 0.58138(5) 0.0266(3) Uani 1 1 d . . . . .
C10 C 0.31666(6) 0.48834(6) 0.83641(6) 0.0232(2) Uani 1 1 d . . . . .
C00S C 0.46199(7) 0.58041(6) 0.80147(6) 0.0245(2) Uani 1 1 d . . . . .
H00S H 0.441082 0.554369 0.836134 0.029 Uiso 1 1 calc R U . . .
C00T C 0.37890(7) 0.22619(6) 0.88182(6) 0.0267(3) Uani 1 1 d . . . . .
C00U C 0.72576(7) 0.45571(7) 0.93673(6) 0.0290(3) Uani 1 1 d . . . . .
C00V C 0.74288(7) 0.38615(7) 0.93825(6) 0.0297(3) Uani 1 1 d . . . . .
C00W C 0.74828(7) 0.17028(7) 0.75811(6) 0.0290(3) Uani 1 1 d . . . . .
H00W H 0.730983 0.184336 0.716448 0.035 Uiso 1 1 calc R U . . .
C00X C 0.89934(7) 0.29974(7) 0.75541(6) 0.0277(3) Uani 1 1 d . . . . .
C00Y C 0.40394(7) 0.58128(7) 0.63334(6) 0.0280(3) Uani 1 1 d . . . . .
H00Y H 0.414092 0.606104 0.597267 0.034 Uiso 1 1 calc R U . . .
C9 C 0.29565(7) 0.44811(6) 0.88627(6) 0.0252(2) Uani 1 1 d . . . . .
H9 H 0.273809 0.470800 0.919533 0.030 Uiso 1 1 calc R U . . .
C010 C 0.65652(7) 0.46376(7) 0.96112(6) 0.0301(3) Uani 1 1 d . . . . .
C011 C 0.85083(8) 0.19524(7) 0.62545(6) 0.0319(3) Uani 1 1 d . . . . .
H01A H 0.895539 0.201329 0.648299 0.048 Uiso 1 1 calc R U . . .
H01B H 0.861309 0.187195 0.581867 0.048 Uiso 1 1 calc R U . . .
H01C H 0.824961 0.157361 0.642379 0.048 Uiso 1 1 calc R U . . .
C2 C 0.57699(7) 0.26972(6) 0.67920(6) 0.0244(2) Uani 1 1 d . . . . .
C013 C 0.62246(8) 0.53664(7) 0.56278(6) 0.0321(3) Uani 1 1 d . . . . .
H013 H 0.574108 0.550510 0.561258 0.039 Uiso 1 1 calc R U . . .
C014 C 0.44805(7) 0.24899(7) 0.91155(7) 0.0304(3) Uani 1 1 d . . . . .
H014 H 0.446817 0.298260 0.914526 0.036 Uiso 1 1 calc R U . . .
C015 C 0.76515(8) 0.49730(7) 0.56794(6) 0.0298(3) Uani 1 1 d . . . . .
C016 C 0.85780(7) 0.18892(7) 0.82316(6) 0.0309(3) Uani 1 1 d . . . . .
H016 H 0.844137 0.151363 0.846537 0.037 Uiso 1 1 calc R U . . .
C1 C 0.45359(6) 0.28786(7) 0.69649(6) 0.0277(3) Uani 1 1 d . . . . .
C3 C 0.68743(6) 0.40451(6) 0.81238(6) 0.0238(2) Uani 1 1 d . . . . .
C4 C 0.56826(6) 0.39436(6) 0.85414(6) 0.0234(2) Uani 1 1 d . . . . .
C01A C 0.35683(7) 0.52882(7) 0.63043(6) 0.0283(3) Uani 1 1 d . . . . .
H01D H 0.335096 0.517825 0.592127 0.034 Uiso 1 1 calc R U . . .
C01B C 0.68456(7) 0.35192(7) 0.96472(6) 0.0314(3) Uani 1 1 d . . . . .
C01C C 0.63093(7) 0.39977(8) 0.97788(6) 0.0321(3) Uani 1 1 d . . . . .
C01D C 0.54097(7) 0.56184(7) 0.79604(7) 0.0311(3) Uani 1 1 d . . . . .
H01E H 0.545115 0.514986 0.785336 0.047 Uiso 1 1 calc R U . . .
H01F H 0.565066 0.570001 0.835506 0.047 Uiso 1 1 calc R U . . .
H01G H 0.563192 0.588675 0.763815 0.047 Uiso 1 1 calc R U . . .
C01E C 0.45041(7) 0.13944(7) 0.65231(6) 0.0308(3) Uani 1 1 d . . . . .
C01F C 0.41983(7) 0.18278(7) 0.60746(7) 0.0331(3) Uani 1 1 d . . . . .
C01G C 0.72310(8) 0.35358(7) 0.49617(6) 0.0344(3) Uani 1 1 d . . . . .
H01H H 0.671969 0.362816 0.492680 0.052 Uiso 1 1 calc R U . . .
H01I H 0.734739 0.314387 0.471693 0.052 Uiso 1 1 calc R U . . .
H01J H 0.750192 0.391500 0.480826 0.052 Uiso 1 1 calc R U . . .
C01H C 0.26201(9) 0.35038(7) 0.94768(7) 0.0370(3) Uani 1 1 d . . . . .
H01K H 0.226621 0.318754 0.932280 0.055 Uiso 1 1 calc R U . . .
H01L H 0.237832 0.385736 0.970270 0.055 Uiso 1 1 calc R U . . .
H01M H 0.295484 0.327718 0.975303 0.055 Uiso 1 1 calc R U . . .
C01I C 0.47475(9) 0.20152(8) 0.56511(6) 0.0371(3) Uani 1 1 d . . . . .
C01J C 0.2914(4) 0.4299(5) 0.6779(5) 0.0234(14) Uani 0.55(2) 1 d D . P A 1
H01N H 0.300471 0.400773 0.714310 0.028 Uiso 0.55(2) 1 calc R U P A 1
C01K C 0.53849(8) 0.17024(7) 0.58540(7) 0.0347(3) Uani 1 1 d . . . . .
C01L C 0.93803(7) 0.27877(7) 0.80695(7) 0.0322(3) Uani 1 1 d . . . . .
H01O H 0.979034 0.302920 0.819447 0.039 Uiso 1 1 calc R U . . .
C01M C 0.25448(8) 0.17805(7) 0.82709(7) 0.0334(3) Uani 1 1 d . . . . .
H01P H 0.211929 0.161285 0.809052 0.040 Uiso 1 1 calc R U . . .
C01N C 0.57930(7) 0.42590(7) 0.60059(6) 0.0287(3) Uani 1 1 d . . . . .
H01Q H 0.599757 0.380370 0.603058 0.034 Uiso 1 1 calc R U . . .
C01O C 0.52304(7) 0.13172(7) 0.63837(7) 0.0331(3) Uani 1 1 d . . . . .
C01P C 0.92251(7) 0.35998(7) 0.71897(7) 0.0338(3) Uani 1 1 d D . . . .
H01R H 0.881734 0.372788 0.691618 0.041 Uiso 0.36(3) 1 calc R U P B 1
H01S H 0.878701 0.379739 0.700095 0.041 Uiso 0.64(3) 1 calc R U P B 2
C01Q C 0.45493(8) 0.65403(7) 0.81714(7) 0.0340(3) Uani 1 1 d . . . . .
H01T H 0.476796 0.680460 0.784440 0.051 Uiso 1 1 calc R U . . .
H01U H 0.479109 0.663053 0.856402 0.051 Uiso 1 1 calc R U . . .
H01V H 0.404386 0.665585 0.820578 0.051 Uiso 1 1 calc R U . . .
C01R C 0.91806(8) 0.22384(7) 0.84008(6) 0.0332(3) Uani 1 1 d . . . . .
H01W H 0.945694 0.209967 0.874544 0.040 Uiso 1 1 calc R U . . .
C01S C 0.84357(8) 0.47820(8) 0.57124(8) 0.0384(3) Uani 1 1 d . . . . .
H01X H 0.846379 0.430779 0.583891 0.046 Uiso 1 1 calc R U . . .
C01T C 0.21162(8) 0.29075(8) 0.79810(7) 0.0375(3) Uani 1 1 d . . . . .
H01Y H 0.227547 0.337503 0.803701 0.045 Uiso 1 1 calc R U . . .
C01U C 0.67555(9) 0.58043(7) 0.54653(6) 0.0356(3) Uani 1 1 d . . . . .
H01Z H 0.663600 0.623831 0.533441 0.043 Uiso 1 1 calc R U . . .
C01V C 0.28506(8) 0.55708(7) 0.83546(8) 0.0367(3) Uani 1 1 d . . . . .
H01 H 0.318143 0.587943 0.855406 0.055 Uiso 1 1 calc R U . . .
H H 0.239701 0.557029 0.857677 0.055 Uiso 1 1 calc R U . . .
HA H 0.276865 0.570802 0.792672 0.055 Uiso 1 1 calc R U . . .
C01W C 0.36590(8) 0.15857(7) 0.87690(7) 0.0354(3) Uani 1 1 d . . . . .
H1 H 0.400394 0.128253 0.892100 0.043 Uiso 1 1 calc R U . . .
C01X C 0.74609(8) 0.56101(7) 0.54934(6) 0.0344(3) Uani 1 1 d . . . . .
H2 H 0.782337 0.591554 0.538429 0.041 Uiso 1 1 calc R U . . .
C01Y C 0.75955(8) 0.09517(7) 0.75679(7) 0.0361(3) Uani 1 1 d . . . . .
H3 H 0.774174 0.079909 0.797829 0.054 Uiso 1 1 calc R U . . .
HB H 0.796735 0.084303 0.726879 0.054 Uiso 1 1 calc R U . . .
HC H 0.714946 0.073378 0.744828 0.054 Uiso 1 1 calc R U . . .
C01Z C 0.55272(8) 0.44455(8) 0.66491(7) 0.0369(3) Uani 1 1 d . . . . .
H4 H 0.530974 0.488527 0.663516 0.055 Uiso 1 1 calc R U . . .
HD H 0.592929 0.444845 0.693926 0.055 Uiso 1 1 calc R U . . .
HE H 0.517242 0.412204 0.678474 0.055 Uiso 1 1 calc R U . . .
C020 C 0.51671(8) 0.42408(8) 0.55500(7) 0.0391(3) Uani 1 1 d . . . . .
H02A H 0.483122 0.389501 0.567305 0.059 Uiso 1 1 calc R U . . .
H02B H 0.534522 0.414653 0.513519 0.059 Uiso 1 1 calc R U . . .
H02C H 0.492440 0.466939 0.555010 0.059 Uiso 1 1 calc R U . . .
C021 C 0.69083(8) 0.18853(8) 0.80541(7) 0.0375(3) Uani 1 1 d . . . . .
H02D H 0.645543 0.167854 0.793634 0.056 Uiso 1 1 calc R U . . .
H02E H 0.684981 0.236606 0.806454 0.056 Uiso 1 1 calc R U . . .
H02F H 0.705334 0.172766 0.846314 0.056 Uiso 1 1 calc R U . . .
C022 C 0.30410(8) 0.13481(7) 0.85046(7) 0.0380(3) Uani 1 1 d . . . . .
H022 H 0.295826 0.088573 0.848406 0.046 Uiso 1 1 calc R U . . .
C023 C 0.51194(8) 0.22956(8) 0.87176(8) 0.0411(4) Uani 1 1 d . . . . .
H02G H 0.555353 0.249591 0.888728 0.062 Uiso 1 1 calc R U . . .
H02H H 0.504373 0.245270 0.829489 0.062 Uiso 1 1 calc R U . . .
H02I H 0.516976 0.181391 0.871598 0.062 Uiso 1 1 calc R U . . .
C024 C 0.77394(9) 0.50948(9) 0.91442(8) 0.0460(4) Uani 1 1 d . . . . .
H02J H 0.800859 0.493745 0.878702 0.069 Uiso 1 1 calc R U . . .
H02K H 0.807140 0.521925 0.947455 0.069 Uiso 1 1 calc R U . . .
H02L H 0.745368 0.547968 0.902495 0.069 Uiso 1 1 calc R U . . .
C025 C 0.45598(9) 0.22102(9) 0.97694(8) 0.0443(4) Uani 1 1 d . . . . .
H02M H 0.458112 0.172711 0.975028 0.067 Uiso 1 1 calc R U . . .
H02N H 0.415011 0.234490 1.001816 0.067 Uiso 1 1 calc R U . . .
H02O H 0.499902 0.237992 0.995764 0.067 Uiso 1 1 calc R U . . .
C026 C 0.61556(10) 0.52687(9) 0.96908(8) 0.0480(4) Uani 1 1 d . . . . .
H02P H 0.637151 0.561593 0.943843 0.072 Uiso 1 1 calc R U . . .
H02Q H 0.616804 0.540081 1.012546 0.072 Uiso 1 1 calc R U . . .
H02R H 0.566007 0.520110 0.956062 0.072 Uiso 1 1 calc R U . . .
C027 C 0.68261(10) 0.27952(8) 0.98009(9) 0.0506(4) Uani 1 1 d . . . . .
H02S H 0.633376 0.263555 0.977580 0.076 Uiso 1 1 calc R U . . .
H02T H 0.701042 0.272734 1.021967 0.076 Uiso 1 1 calc R U . . .
H02U H 0.712146 0.255108 0.950726 0.076 Uiso 1 1 calc R U . . .
C028 C 0.81118(8) 0.35512(10) 0.91751(8) 0.0477(4) Uani 1 1 d . . . . .
H02V H 0.801019 0.312231 0.898480 0.072 Uiso 1 1 calc R U . . .
H02W H 0.842822 0.348878 0.953122 0.072 Uiso 1 1 calc R U . . .
H02X H 0.834358 0.383969 0.887375 0.072 Uiso 1 1 calc R U . . .
C029 C 0.60971(9) 0.17275(10) 0.55365(9) 0.0539(5) Uani 1 1 d . . . . .
H02Y H 0.613514 0.213925 0.530150 0.081 Uiso 1 1 calc R U . . .
HF H 0.614019 0.135048 0.525590 0.081 Uiso 1 1 calc R U . . .
HG H 0.647918 0.170921 0.584583 0.081 Uiso 1 1 calc R U . . .
C02A C 0.56047(10) 0.38693(11) 1.00849(8) 0.0538(5) Uani 1 1 d . . . . .
H02Z H 0.523190 0.412859 0.987941 0.081 Uiso 1 1 calc R U . . .
HH H 0.563429 0.399732 1.052010 0.081 Uiso 1 1 calc R U . . .
HI H 0.548891 0.339848 1.005467 0.081 Uiso 1 1 calc R U . . .
C02B C 0.41178(11) 0.10582(9) 0.70438(8) 0.0523(4) Uani 1 1 d . . . . .
H02 H 0.444374 0.100147 0.739425 0.078 Uiso 1 1 calc R U . . .
HJ H 0.394718 0.062498 0.690595 0.078 Uiso 1 1 calc R U . . .
HK H 0.371117 0.132951 0.716968 0.078 Uiso 1 1 calc R U . . .
C02C C 0.20990(12) 0.27558(10) 0.72868(9) 0.0572(5) Uani 1 1 d . . . . .
H5 H 0.197077 0.229153 0.722328 0.086 Uiso 1 1 calc R U . . .
HL H 0.257023 0.283996 0.711025 0.086 Uiso 1 1 calc R U . . .
HM H 0.174522 0.303917 0.708404 0.086 Uiso 1 1 calc R U . . .
C02D C 0.57461(10) 0.08768(9) 0.67239(10) 0.0524(4) Uani 1 1 d . . . . .
H7 H 0.622859 0.105835 0.669066 0.079 Uiso 1 1 calc R U . . .
HN H 0.573434 0.043339 0.654304 0.079 Uiso 1 1 calc R U . . .
HO H 0.561095 0.085214 0.715916 0.079 Uiso 1 1 calc R U . . .
C02E C 0.88295(10) 0.51877(11) 0.61938(10) 0.0588(5) Uani 1 1 d . . . . .
H8 H 0.880674 0.565618 0.608198 0.088 Uiso 1 1 calc R U . . .
HP H 0.932876 0.504658 0.621298 0.088 Uiso 1 1 calc R U . . .
HQ H 0.860735 0.512240 0.659723 0.088 Uiso 1 1 calc R U . . .
C02F C 0.34245(9) 0.20048(10) 0.60253(11) 0.0563(5) Uani 1 1 d . . . . .
H10 H 0.321137 0.200245 0.643696 0.084 Uiso 1 1 calc R U . . .
HR H 0.317944 0.168176 0.576296 0.084 Uiso 1 1 calc R U . . .
HS H 0.337662 0.244586 0.584380 0.084 Uiso 1 1 calc R U . . .
C02G C 0.46631(12) 0.24214(10) 0.50804(8) 0.0578(5) Uani 1 1 d . . . . .
H11 H 0.424888 0.271232 0.512326 0.087 Uiso 1 1 calc R U . . .
HT H 0.459288 0.212963 0.472479 0.087 Uiso 1 1 calc R U . . .
HU H 0.509229 0.268881 0.501886 0.087 Uiso 1 1 calc R U . . .
C02H C 0.13700(9) 0.28383(11) 0.82550(12) 0.0634(6) Uani 1 1 d . . . . .
H12 H 0.104954 0.316034 0.806151 0.095 Uiso 1 1 calc R U . . .
HV H 0.139188 0.291916 0.870021 0.095 Uiso 1 1 calc R U . . .
HW H 0.119060 0.239100 0.817878 0.095 Uiso 1 1 calc R U . . .
C02I C 0.9378(18) 0.4186(9) 0.7615(9) 0.083(6) Uani 0.36(3) 1 d D . P B 1
H13 H 0.894187 0.430939 0.783248 0.124 Uiso 0.36(3) 1 calc R U P B 1
HX H 0.954437 0.456122 0.736860 0.124 Uiso 0.36(3) 1 calc R U P B 1
HY H 0.974721 0.406309 0.791480 0.124 Uiso 0.36(3) 1 calc R U P B 1
C02J C 0.88006(11) 0.48496(13) 0.50836(10) 0.0667(6) Uani 1 1 d . . . . .
H14 H 0.853771 0.459144 0.477535 0.100 Uiso 1 1 calc R U . . .
HZ H 0.929087 0.468540 0.511362 0.100 Uiso 1 1 calc R U . . .
H20 H 0.880615 0.531523 0.496049 0.100 Uiso 1 1 calc R U . . .
C02K C 0.9862(14) 0.3426(11) 0.6766(12) 0.087(6) Uani 0.36(3) 1 d D . P B 1
H15 H 1.028064 0.332233 0.702048 0.130 Uiso 0.36(3) 1 calc R U P B 1
H22 H 0.996887 0.380302 0.649924 0.130 Uiso 0.36(3) 1 calc R U P B 1
H23 H 0.973890 0.304213 0.651182 0.130 Uiso 0.36(3) 1 calc R U P B 1
C13 C 0.4340(6) -0.0231(6) 0.5693(6) 0.095(4) Uani 0.5 1 d D U P C -1
H13A H 0.448239 -0.000359 0.607310 0.142 Uiso 0.5 1 calc R U P C -1
H13B H 0.436577 -0.070989 0.575732 0.142 Uiso 0.5 1 calc R U P C -1
H13C H 0.385002 -0.010744 0.558480 0.142 Uiso 0.5 1 calc R U P C -1
C14 C 0.4839(2) -0.0034(3) 0.5172(2) 0.0656(13) Uani 0.5 1 d D U P C -1
C15 C 0.4685(6) 0.0511(5) 0.4822(5) 0.073(2) Uani 0.5 1 d D U P C -1
H15A H 0.427127 0.076440 0.490777 0.088 Uiso 0.5 1 calc R U P C -1
C16 C 0.5127(3) 0.0693(3) 0.4350(3) 0.0886(16) Uani 0.5 1 d D U P C -1
H16A H 0.500826 0.106623 0.410478 0.106 Uiso 0.5 1 calc R U P C -1
C17 C 0.5739(6) 0.0343(6) 0.4226(6) 0.085(3) Uani 0.5 1 d D U P C -1
H17 H 0.605217 0.048021 0.390801 0.103 Uiso 0.5 1 calc R U P C -1
C18 C 0.5887(3) -0.0212(3) 0.4576(3) 0.0759(13) Uani 0.5 1 d D U P C -1
H18 H 0.630033 -0.046772 0.449690 0.091 Uiso 0.5 1 calc R U P C -1
C19 C 0.5432(6) -0.0385(6) 0.5033(6) 0.0699(18) Uani 0.5 1 d D U P C -1
H19 H 0.553484 -0.077081 0.526742 0.084 Uiso 0.5 1 calc R U P C -1
C12 C 0.3037(5) 0.3901(3) 0.6191(3) 0.0477(15) Uani 0.55(2) 1 d D . P A 1
H12A H 0.271978 0.351715 0.618701 0.072 Uiso 0.55(2) 1 calc R U P A 1
H12B H 0.353395 0.375247 0.617894 0.072 Uiso 0.55(2) 1 calc R U P A 1
H12C H 0.293699 0.417910 0.583128 0.072 Uiso 0.55(2) 1 calc R U P A 1
C20 C 0.2134(3) 0.4544(3) 0.6801(7) 0.057(2) Uani 0.55(2) 1 d D . P A 1
H20A H 0.201515 0.476775 0.641322 0.085 Uiso 0.55(2) 1 calc R U P A 1
H20B H 0.207856 0.485384 0.714496 0.085 Uiso 0.55(2) 1 calc R U P A 1
H20C H 0.181482 0.416686 0.685924 0.085 Uiso 0.55(2) 1 calc R U P A 1
C21 C 0.2847(6) 0.4398(7) 0.6809(6) 0.033(3) Uani 0.45(2) 1 d D . P A 2
H21 H 0.303644 0.403916 0.708044 0.040 Uiso 0.45(2) 1 calc R U P A 2
C9A C 0.2127(4) 0.4576(5) 0.7092(6) 0.050(2) Uani 0.45(2) 1 d D . P A 2
H9AA H 0.220061 0.473752 0.751339 0.075 Uiso 0.45(2) 1 calc R U P A 2
H9AB H 0.182214 0.418343 0.709991 0.075 Uiso 0.45(2) 1 calc R U P A 2
H9AC H 0.189834 0.492106 0.684370 0.075 Uiso 0.45(2) 1 calc R U P A 2
C1A C 0.2777(8) 0.4078(7) 0.6181(4) 0.061(3) Uani 0.45(2) 1 d D . P A 2
H1AA H 0.254343 0.438532 0.589514 0.092 Uiso 0.45(2) 1 calc R U P A 2
H1AB H 0.249043 0.367502 0.621516 0.092 Uiso 0.45(2) 1 calc R U P A 2
H1AC H 0.325142 0.396623 0.602558 0.092 Uiso 0.45(2) 1 calc R U P A 2
C11 C 0.9576(4) 0.4134(4) 0.7584(4) 0.0490(16) Uani 0.64(3) 1 d D . P B 2
H11A H 0.928287 0.421896 0.794808 0.074 Uiso 0.64(3) 1 calc R U P B 2
H11B H 0.962160 0.454019 0.734232 0.074 Uiso 0.64(3) 1 calc R U P B 2
H11C H 1.005042 0.398459 0.771529 0.074 Uiso 0.64(3) 1 calc R U P B 2
C02L C 0.9718(4) 0.3415(5) 0.6668(4) 0.0487(15) Uani 0.64(3) 1 d D . P B 2
H16 H 1.012906 0.317262 0.683361 0.073 Uiso 0.64(3) 1 calc R U P B 2
H24 H 0.988380 0.381682 0.646149 0.073 Uiso 0.64(3) 1 calc R U P B 2
H25 H 0.946238 0.313620 0.637174 0.073 Uiso 0.64(3) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C00U 2.1061(13) . ?
Fe1 C00V 2.1024(12) . ?
Fe1 C010 2.1003(13) . ?
Fe1 C3 1.6847(13) . ?
Fe1 C4 1.6940(12) . ?
Fe1 C01B 2.1213(13) . ?
Fe1 C01C 2.0868(13) . ?
Fe2 C2 1.6954(13) . ?
Fe2 C1 1.6834(13) . ?
Fe2 C01E 2.1169(14) . ?
Fe2 C01F 2.0922(13) . ?
Fe2 C01I 2.1040(14) . ?
Fe2 C01K 2.0986(13) . ?
Fe2 C01O 2.1246(14) . ?
Mg2 O4 1.9527(10) . ?
Mg2 O1 1.9404(10) . ?
Mg2 N4 2.0233(10) . ?
Mg2 N3 2.0060(10) . ?
Mg1 O3 1.9545(10) . ?
Mg1 O2 1.9695(10) . ?
Mg1 N1 2.0083(11) . ?
Mg1 N2 2.0107(11) . ?
Mg1 C7 2.8305(13) . ?
Mg1 C5 2.8046(12) . ?
O3 C3 1.2098(16) . ?
O4 C4 1.1996(16) . ?
O2 C2 1.2008(16) . ?
O1 C1 1.2074(16) . ?
N4 C00D 1.4398(14) . ?
N4 C10 1.3272(16) . ?
N3 C00E 1.4388(15) . ?
N3 C8 1.3332(16) . ?
N1 C00H 1.4404(16) . ?
N1 C5 1.3337(16) . ?
N2 C7 1.3252(16) . ?
N2 C00G 1.4377(15) . ?
C00D C00J 1.4088(17) . ?
C00D C00K 1.4126(17) . ?
C00E C00M 1.4125(18) . ?
C00E C00T 1.4065(18) . ?
C7 C6 1.4115(17) . ?
C7 C011 1.5122(17) . ?
C00G C00I 1.4067(18) . ?
C00G C00X 1.4102(18) . ?
C00H C00Q 1.4065(18) . ?
C00H C015 1.4068(19) . ?
C00I C00W 1.5191(19) . ?
C00I C016 1.3990(18) . ?
C00J C00N 1.3963(17) . ?
C00J C00S 1.5215(17) . ?
C00K C01A 1.3969(18) . ?
C00K C01J 1.559(7) . ?
C00K C21 1.487(10) . ?
C8 C9 1.4027(18) . ?
C8 C01H 1.5114(17) . ?
C00M C01M 1.3941(19) . ?
C00M C01T 1.513(2) . ?
C00N H00N 0.9500 . ?
C00N C00Y 1.3831(19) . ?
C6 H6 0.9500 . ?
C6 C5 1.4043(18) . ?
C5 C01G 1.5132(17) . ?
C00Q C013 1.3950(18) . ?
C00Q C01N 1.5166(19) . ?
C10 C9 1.4114(17) . ?
C10 C01V 1.5132(17) . ?
C00S H00S 1.0000 . ?
C00S C01D 1.5338(18) . ?
C00S C01Q 1.5349(18) . ?
C00T C014 1.5179(19) . ?
C00T C01W 1.3949(19) . ?
C00U C00V 1.445(2) . ?
C00U C010 1.4145(19) . ?
C00U C024 1.497(2) . ?
C00V C01B 1.419(2) . ?
C00V C028 1.498(2) . ?
C00W H00W 1.0000 . ?
C00W C01Y 1.5358(19) . ?
C00W C021 1.5366(19) . ?
C00X C01L 1.3959(19) . ?
C00X C01P 1.518(2) . ?
C00Y H00Y 0.9500 . ?
C00Y C01A 1.383(2) . ?
C9 H9 0.9500 . ?
C010 C01C 1.429(2) . ?
C010 C026 1.502(2) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C013 H013 0.9500 . ?
C013 C01U 1.381(2) . ?
C014 H014 1.0000 . ?
C014 C023 1.532(2) . ?
C014 C025 1.534(2) . ?
C015 C01S 1.523(2) . ?
C015 C01X 1.3978(19) . ?
C016 H016 0.9500 . ?
C016 C01R 1.382(2) . ?
C01A H01D 0.9500 . ?
C01B C01C 1.427(2) . ?
C01B C027 1.504(2) . ?
C01C C02A 1.505(2) . ?
C01D H01E 0.9800 . ?
C01D H01F 0.9800 . ?
C01D H01G 0.9800 . ?
C01E C01F 1.429(2) . ?
C01E C01O 1.4060(19) . ?
C01E C02B 1.507(2) . ?
C01F C01I 1.435(2) . ?
C01F C02F 1.499(2) . ?
C01G H01H 0.9800 . ?
C01G H01I 0.9800 . ?
C01G H01J 0.9800 . ?
C01H H01K 0.9800 . ?
C01H H01L 0.9800 . ?
C01H H01M 0.9800 . ?
C01I C01K 1.421(2) . ?
C01I C02G 1.494(2) . ?
C01J H01N 1.0000 . ?
C01J C12 1.526(8) . ?
C01J C20 1.546(9) . ?
C01K C01O 1.420(2) . ?
C01K C029 1.507(2) . ?
C01L H01O 0.9500 . ?
C01L C01R 1.377(2) . ?
C01M H01P 0.9500 . ?
C01M C022 1.373(2) . ?
C01N H01Q 1.0000 . ?
C01N C01Z 1.5311(18) . ?
C01N C020 1.5319(19) . ?
C01O C02D 1.506(2) . ?
C01P H01R 1.0000 . ?
C01P H01S 1.0000 . ?
C01P C02I 1.529(12) . ?
C01P C02K 1.551(12) . ?
C01P C11 1.526(6) . ?
C01P C02L 1.512(7) . ?
C01Q H01T 0.9800 . ?
C01Q H01U 0.9800 . ?
C01Q H01V 0.9800 . ?
C01R H01W 0.9500 . ?
C01S H01X 1.0000 . ?
C01S C02E 1.518(2) . ?
C01S C02J 1.535(2) . ?
C01T H01Y 1.0000 . ?
C01T C02C 1.537(2) . ?
C01T C02H 1.530(2) . ?
C01U H01Z 0.9500 . ?
C01U C01X 1.382(2) . ?
C01V H01 0.9800 . ?
C01V H 0.9800 . ?
C01V HA 0.9800 . ?
C01W H1 0.9500 . ?
C01W C022 1.378(2) . ?
C01X H2 0.9500 . ?
C01Y H3 0.9800 . ?
C01Y HB 0.9800 . ?
C01Y HC 0.9800 . ?
C01Z H4 0.9800 . ?
C01Z HD 0.9800 . ?
C01Z HE 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H022 0.9500 . ?
C023 H02G 0.9800 . ?
C023 H02H 0.9800 . ?
C023 H02I 0.9800 . ?
C024 H02J 0.9800 . ?
C024 H02K 0.9800 . ?
C024 H02L 0.9800 . ?
C025 H02M 0.9800 . ?
C025 H02N 0.9800 . ?
C025 H02O 0.9800 . ?
C026 H02P 0.9800 . ?
C026 H02Q 0.9800 . ?
C026 H02R 0.9800 . ?
C027 H02S 0.9800 . ?
C027 H02T 0.9800 . ?
C027 H02U 0.9800 . ?
C028 H02V 0.9800 . ?
C028 H02W 0.9800 . ?
C028 H02X 0.9800 . ?
C029 H02Y 0.9800 . ?
C029 HF 0.9800 . ?
C029 HG 0.9800 . ?
C02A H02Z 0.9800 . ?
C02A HH 0.9800 . ?
C02A HI 0.9800 . ?
C02B H02 0.9800 . ?
C02B HJ 0.9800 . ?
C02B HK 0.9800 . ?
C02C H5 0.9800 . ?
C02C HL 0.9800 . ?
C02C HM 0.9800 . ?
C02D H7 0.9800 . ?
C02D HN 0.9800 . ?
C02D HO 0.9800 . ?
C02E H8 0.9800 . ?
C02E HP 0.9800 . ?
C02E HQ 0.9800 . ?
C02F H10 0.9800 . ?
C02F HR 0.9800 . ?
C02F HS 0.9800 . ?
C02G H11 0.9800 . ?
C02G HT 0.9800 . ?
C02G HU 0.9800 . ?
C02H H12 0.9800 . ?
C02H HV 0.9800 . ?
C02H HW 0.9800 . ?
C02I H13 0.9800 . ?
C02I HX 0.9800 . ?
C02I HY 0.9800 . ?
C02J H14 0.9800 . ?
C02J HZ 0.9800 . ?
C02J H20 0.9800 . ?
C02K H15 0.9800 . ?
C02K H22 0.9800 . ?
C02K H23 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.526(11) . ?
C14 C15 1.369(8) . ?
C14 C19 1.355(8) . ?
C15 H15A 0.9500 . ?
C15 C16 1.370(8) . ?
C16 H16A 0.9500 . ?
C16 C17 1.377(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.358(8) . ?
C19 H19 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C9A 1.528(11) . ?
C21 C1A 1.514(10) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C02L H16 0.9800 . ?
C02L H24 0.9800 . ?
C02L H25 0.9800 . ?

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
C00U Fe1 C01B 66.60(5) . . ?
C00V Fe1 C00U 40.16(5) . . ?
C00V Fe1 C01B 39.26(5) . . ?
C010 Fe1 C00U 39.30(5) . . ?
C010 Fe1 C00V 66.78(5) . . ?
C010 Fe1 C01B 66.87(5) . . ?
C3 Fe1 C00U 102.80(6) . . ?
C3 Fe1 C00V 101.29(6) . . ?
C3 Fe1 C010 134.39(6) . . ?
C3 Fe1 C4 91.74(6) . . ?
C3 Fe1 C01B 131.28(6) . . ?
C3 Fe1 C01C 167.31(6) . . ?
C4 Fe1 C00U 149.17(6) . . ?
C4 Fe1 C00V 161.16(6) . . ?
C4 Fe1 C010 113.00(6) . . ?
C4 Fe1 C01B 122.20(6) . . ?
C4 Fe1 C01C 100.93(6) . . ?
C01C Fe1 C00U 66.32(5) . . ?
C01C Fe1 C00V 66.27(5) . . ?
C01C Fe1 C010 39.92(6) . . ?
C01C Fe1 C01B 39.63(6) . . ?
C2 Fe2 C01E 140.90(6) . . ?
C2 Fe2 C01F 167.18(6) . . ?
C2 Fe2 C01I 127.69(6) . . ?
C2 Fe2 C01K 101.56(6) . . ?
C2 Fe2 C01O 107.95(6) . . ?
C1 Fe2 C2 89.36(6) . . ?
C1 Fe2 C01E 111.74(6) . . ?
C1 Fe2 C01F 101.75(6) . . ?
C1 Fe2 C01I 125.21(6) . . ?
C1 Fe2 C01K 164.73(6) . . ?
C1 Fe2 C01O 146.32(6) . . ?
C01E Fe2 C01O 38.72(5) . . ?
C01F Fe2 C01E 39.67(6) . . ?
C01F Fe2 C01I 39.98(6) . . ?
C01F Fe2 C01K 66.36(5) . . ?
C01F Fe2 C01O 65.86(5) . . ?
C01I Fe2 C01E 66.63(6) . . ?
C01I Fe2 C01O 66.17(6) . . ?
C01K Fe2 C01E 65.85(5) . . ?
C01K Fe2 C01I 39.53(6) . . ?
C01K Fe2 C01O 39.28(6) . . ?
O4 Mg2 N4 113.09(4) . . ?
O4 Mg2 N3 116.84(4) . . ?
O1 Mg2 O4 104.64(4) . . ?
O1 Mg2 N4 117.00(5) . . ?
O1 Mg2 N3 110.21(5) . . ?
N3 Mg2 N4 95.50(4) . . ?
O3 Mg1 O2 103.67(4) . . ?
O3 Mg1 N1 120.29(5) . . ?
O3 Mg1 N2 117.44(4) . . ?
O3 Mg1 C7 141.77(4) . . ?
O3 Mg1 C5 145.67(4) . . ?
O2 Mg1 N1 112.65(4) . . ?
O2 Mg1 N2 105.79(4) . . ?
O2 Mg1 C7 99.15(4) . . ?
O2 Mg1 C5 101.18(4) . . ?
N1 Mg1 N2 96.52(4) . . ?
N1 Mg1 C7 76.68(4) . . ?
N1 Mg1 C5 26.05(4) . . ?
N2 Mg1 C7 25.21(4) . . ?
N2 Mg1 C5 77.21(4) . . ?
C5 Mg1 C7 53.89(4) . . ?
C3 O3 Mg1 133.78(9) . . ?
C4 O4 Mg2 176.11(10) . . ?
C2 O2 Mg1 154.81(9) . . ?
C1 O1 Mg2 151.32(10) . . ?
C00D N4 Mg2 119.62(7) . . ?
C10 N4 Mg2 119.73(8) . . ?
C10 N4 C00D 120.60(10) . . ?
C00E N3 Mg2 121.66(8) . . ?
C8 N3 Mg2 118.82(8) . . ?
C8 N3 C00E 119.41(10) . . ?
C00H N1 Mg1 127.63(8) . . ?
C5 N1 Mg1 112.54(8) . . ?
C5 N1 C00H 118.38(10) . . ?
C7 N2 Mg1 114.54(8) . . ?
C7 N2 C00G 119.98(10) . . ?
C00G N2 Mg1 124.82(8) . . ?
C00J C00D N4 120.69(10) . . ?
C00J C00D C00K 121.13(11) . . ?
C00K C00D N4 117.96(10) . . ?
C00M C00E N3 118.93(11) . . ?
C00T C00E N3 120.70(11) . . ?
C00T C00E C00M 120.15(11) . . ?
N2 C7 Mg1 40.26(6) . . ?
N2 C7 C6 123.78(11) . . ?
N2 C7 C011 120.11(11) . . ?
C6 C7 Mg1 84.68(7) . . ?
C6 C7 C011 116.11(11) . . ?
C011 C7 Mg1 157.05(9) . . ?
C00I C00G N2 120.80(11) . . ?
C00I C00G C00X 121.11(11) . . ?
C00X C00G N2 118.00(11) . . ?
C00Q C00H N1 119.83(12) . . ?
C00Q C00H C015 120.86(12) . . ?
C015 C00H N1 119.28(11) . . ?
C00G C00I C00W 122.81(11) . . ?
C016 C00I C00G 118.11(12) . . ?
C016 C00I C00W 119.02(12) . . ?
C00D C00J C00S 122.81(10) . . ?
C00N C00J C00D 118.16(11) . . ?
C00N C00J C00S 118.98(11) . . ?
C00D C00K C01J 121.3(4) . . ?
C00D C00K C21 120.6(5) . . ?
C01A C00K C00D 118.21(12) . . ?
C01A C00K C01J 120.4(4) . . ?
C01A C00K C21 120.9(5) . . ?
N3 C8 C9 124.57(11) . . ?
N3 C8 C01H 119.63(11) . . ?
C9 C8 C01H 115.79(11) . . ?
C00E C00M C01T 122.67(12) . . ?
C01M C00M C00E 118.74(13) . . ?
C01M C00M C01T 118.52(12) . . ?
C00J C00N H00N 119.4 . . ?
C00Y C00N C00J 121.29(12) . . ?
C00Y C00N H00N 119.4 . . ?
C7 C6 H6 114.9 . . ?
C5 C6 C7 130.14(11) . . ?
C5 C6 H6 114.9 . . ?
N1 C5 Mg1 41.40(6) . . ?
N1 C5 C6 124.24(11) . . ?
N1 C5 C01G 119.59(11) . . ?
C6 C5 Mg1 85.82(7) . . ?
C6 C5 C01G 116.17(11) . . ?
C01G C5 Mg1 152.89(9) . . ?
C00H C00Q C01N 121.39(11) . . ?
C013 C00Q C00H 118.56(13) . . ?
C013 C00Q C01N 120.02(12) . . ?
N4 C10 C9 123.64(11) . . ?
N4 C10 C01V 120.85(11) . . ?
C9 C10 C01V 115.50(11) . . ?
C00J C00S H00S 108.1 . . ?
C00J C00S C01D 110.33(11) . . ?
C00J C00S C01Q 112.16(10) . . ?
C01D C00S H00S 108.1 . . ?
C01D C00S C01Q 109.85(11) . . ?
C01Q C00S H00S 108.1 . . ?
C00E C00T C014 122.77(11) . . ?
C01W C00T C00E 118.54(13) . . ?
C01W C00T C014 118.68(12) . . ?
C00V C00U Fe1 69.78(7) . . ?
C00V C00U C024 125.58(14) . . ?
C010 C00U Fe1 70.13(7) . . ?
C010 C00U C00V 107.96(12) . . ?
C010 C00U C024 126.45(14) . . ?
C024 C00U Fe1 126.62(10) . . ?
C00U C00V Fe1 70.06(7) . . ?
C00U C00V C028 126.32(14) . . ?
C01B C00V Fe1 71.09(7) . . ?
C01B C00V C00U 108.28(12) . . ?
C01B C00V C028 125.38(14) . . ?
C028 C00V Fe1 126.06(10) . . ?
C00I C00W H00W 108.0 . . ?
C00I C00W C01Y 112.54(11) . . ?
C00I C00W C021 109.77(12) . . ?
C01Y C00W H00W 108.0 . . ?
C01Y C00W C021 110.35(12) . . ?
C021 C00W H00W 108.0 . . ?
C00G C00X C01P 121.10(11) . . ?
C01L C00X C00G 118.09(13) . . ?
C01L C00X C01P 120.81(12) . . ?
C00N C00Y H00Y 120.0 . . ?
C00N C00Y C01A 120.08(12) . . ?
C01A C00Y H00Y 120.0 . . ?
C8 C9 C10 129.60(11) . . ?
C8 C9 H9 115.2 . . ?
C10 C9 H9 115.2 . . ?
C00U C010 Fe1 70.57(7) . . ?
C00U C010 C01C 107.51(12) . . ?
C00U C010 C026 127.77(14) . . ?
C01C C010 Fe1 69.53(7) . . ?
C01C C010 C026 124.72(14) . . ?
C026 C010 Fe1 125.43(10) . . ?
C7 C011 H01A 109.5 . . ?
C7 C011 H01B 109.5 . . ?
C7 C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
O2 C2 Fe2 177.84(11) . . ?
C00Q C013 H013 119.4 . . ?
C01U C013 C00Q 121.16(13) . . ?
C01U C013 H013 119.4 . . ?
C00T C014 H014 108.1 . . ?
C00T C014 C023 110.62(12) . . ?
C00T C014 C025 111.06(11) . . ?
C023 C014 H014 108.1 . . ?
C023 C014 C025 110.69(12) . . ?
C025 C014 H014 108.1 . . ?
C00H C015 C01S 122.12(12) . . ?
C01X C015 C00H 118.29(13) . . ?
C01X C015 C01S 119.58(13) . . ?
C00I C016 H016 119.4 . . ?
C01R C016 C00I 121.25(13) . . ?
C01R C016 H016 119.4 . . ?
O1 C1 Fe2 177.62(11) . . ?
O3 C3 Fe1 177.50(11) . . ?
O4 C4 Fe1 177.60(11) . . ?
C00K C01A H01D 119.4 . . ?
C00Y C01A C00K 121.11(12) . . ?
C00Y C01A H01D 119.4 . . ?
C00V C01B Fe1 69.65(7) . . ?
C00V C01B C01C 107.17(12) . . ?
C00V C01B C027 125.84(14) . . ?
C01C C01B Fe1 68.89(7) . . ?
C01C C01B C027 126.85(14) . . ?
C027 C01B Fe1 129.95(10) . . ?
C010 C01C Fe1 70.55(7) . . ?
C010 C01C C02A 124.44(15) . . ?
C01B C01C Fe1 71.49(8) . . ?
C01B C01C C010 109.07(12) . . ?
C01B C01C C02A 126.36(15) . . ?
C02A C01C Fe1 127.25(11) . . ?
C00S C01D H01E 109.5 . . ?
C00S C01D H01F 109.5 . . ?
C00S C01D H01G 109.5 . . ?
H01E C01D H01F 109.5 . . ?
H01E C01D H01G 109.5 . . ?
H01F C01D H01G 109.5 . . ?
C01F C01E Fe2 69.23(8) . . ?
C01F C01E C02B 126.49(14) . . ?
C01O C01E Fe2 70.94(8) . . ?
C01O C01E C01F 107.95(13) . . ?
C01O C01E C02B 125.53(15) . . ?
C02B C01E Fe2 126.87(10) . . ?
C01E C01F Fe2 71.10(8) . . ?
C01E C01F C01I 108.13(12) . . ?
C01E C01F C02F 125.53(15) . . ?
C01I C01F Fe2 70.45(8) . . ?
C01I C01F C02F 126.13(15) . . ?
C02F C01F Fe2 128.19(11) . . ?
C5 C01G H01H 109.5 . . ?
C5 C01G H01I 109.5 . . ?
C5 C01G H01J 109.5 . . ?
H01H C01G H01I 109.5 . . ?
H01H C01G H01J 109.5 . . ?
H01I C01G H01J 109.5 . . ?
C8 C01H H01K 109.5 . . ?
C8 C01H H01L 109.5 . . ?
C8 C01H H01M 109.5 . . ?
H01K C01H H01L 109.5 . . ?
H01K C01H H01M 109.5 . . ?
H01L C01H H01M 109.5 . . ?
C01F C01I Fe2 69.57(8) . . ?
C01F C01I C02G 127.05(16) . . ?
C01K C01I Fe2 70.03(8) . . ?
C01K C01I C01F 106.85(13) . . ?
C01K C01I C02G 125.98(16) . . ?
C02G C01I Fe2 128.54(11) . . ?
C00K C01J H01N 108.8 . . ?
C12 C01J C00K 112.9(6) . . ?
C12 C01J H01N 108.8 . . ?
C12 C01J C20 110.0(6) . . ?
C20 C01J C00K 107.5(7) . . ?
C20 C01J H01N 108.8 . . ?
C01I C01K Fe2 70.44(8) . . ?
C01I C01K C029 126.17(16) . . ?
C01O C01K Fe2 71.35(8) . . ?
C01O C01K C01I 108.69(12) . . ?
C01O C01K C029 124.98(15) . . ?
C029 C01K Fe2 127.71(11) . . ?
C00X C01L H01O 119.3 . . ?
C01R C01L C00X 121.45(13) . . ?
C01R C01L H01O 119.3 . . ?
C00M C01M H01P 119.4 . . ?
C022 C01M C00M 121.21(13) . . ?
C022 C01M H01P 119.4 . . ?
C00Q C01N H01Q 107.8 . . ?
C00Q C01N C01Z 109.86(12) . . ?
C00Q C01N C020 113.48(11) . . ?
C01Z C01N H01Q 107.8 . . ?
C01Z C01N C020 109.99(11) . . ?
C020 C01N H01Q 107.8 . . ?
C01E C01O Fe2 70.35(8) . . ?
C01E C01O C01K 108.37(13) . . ?
C01E C01O C02D 125.55(15) . . ?
C01K C01O Fe2 69.37(8) . . ?
C01K C01O C02D 126.04(14) . . ?
C02D C01O Fe2 128.02(11) . . ?
C00X C01P H01R 107.3 . . ?
C00X C01P H01S 107.3 . . ?
C00X C01P C02I 111.3(8) . . ?
C00X C01P C02K 110.4(8) . . ?
C00X C01P C11 113.7(4) . . ?
C02I C01P H01R 107.3 . . ?
C02I C01P C02K 112.9(10) . . ?
C02K C01P H01R 107.3 . . ?
C11 C01P H01S 107.3 . . ?
C02L C01P C00X 111.6(4) . . ?
C02L C01P H01S 107.3 . . ?
C02L C01P C11 109.3(5) . . ?
C00S C01Q H01T 109.5 . . ?
C00S C01Q H01U 109.5 . . ?
C00S C01Q H01V 109.5 . . ?
H01T C01Q H01U 109.5 . . ?
H01T C01Q H01V 109.5 . . ?
H01U C01Q H01V 109.5 . . ?
C016 C01R H01W 120.0 . . ?
C01L C01R C016 119.94(12) . . ?
C01L C01R H01W 120.0 . . ?
C015 C01S H01X 107.8 . . ?
C015 C01S C02J 111.75(14) . . ?
C02E C01S C015 111.22(13) . . ?
C02E C01S H01X 107.8 . . ?
C02E C01S C02J 110.19(16) . . ?
C02J C01S H01X 107.8 . . ?
C00M C01T H01Y 108.2 . . ?
C00M C01T C02C 109.28(14) . . ?
C00M C01T C02H 112.39(14) . . ?
C02C C01T H01Y 108.2 . . ?
C02H C01T H01Y 108.2 . . ?
C02H C01T C02C 110.33(15) . . ?
C013 C01U H01Z 120.1 . . ?
C013 C01U C01X 119.87(13) . . ?
C01X C01U H01Z 120.1 . . ?
C10 C01V H01 109.5 . . ?
C10 C01V H 109.5 . . ?
C10 C01V HA 109.5 . . ?
H01 C01V H 109.5 . . ?
H01 C01V HA 109.5 . . ?
H C01V HA 109.5 . . ?
C00T C01W H1 119.3 . . ?
C022 C01W C00T 121.42(14) . . ?
C022 C01W H1 119.3 . . ?
C015 C01X H2 119.4 . . ?
C01U C01X C015 121.26(14) . . ?
C01U C01X H2 119.4 . . ?
C00W C01Y H3 109.5 . . ?
C00W C01Y HB 109.5 . . ?
C00W C01Y HC 109.5 . . ?
H3 C01Y HB 109.5 . . ?
H3 C01Y HC 109.5 . . ?
HB C01Y HC 109.5 . . ?
C01N C01Z H4 109.5 . . ?
C01N C01Z HD 109.5 . . ?
C01N C01Z HE 109.5 . . ?
H4 C01Z HD 109.5 . . ?
H4 C01Z HE 109.5 . . ?
HD C01Z HE 109.5 . . ?
C01N C020 H02A 109.5 . . ?
C01N C020 H02B 109.5 . . ?
C01N C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C00W C021 H02D 109.5 . . ?
C00W C021 H02E 109.5 . . ?
C00W C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01M C022 C01W 119.90(13) . . ?
C01M C022 H022 120.1 . . ?
C01W C022 H022 120.1 . . ?
C014 C023 H02G 109.5 . . ?
C014 C023 H02H 109.5 . . ?
C014 C023 H02I 109.5 . . ?
H02G C023 H02H 109.5 . . ?
H02G C023 H02I 109.5 . . ?
H02H C023 H02I 109.5 . . ?
C00U C024 H02J 109.5 . . ?
C00U C024 H02K 109.5 . . ?
C00U C024 H02L 109.5 . . ?
H02J C024 H02K 109.5 . . ?
H02J C024 H02L 109.5 . . ?
H02K C024 H02L 109.5 . . ?
C014 C025 H02M 109.5 . . ?
C014 C025 H02N 109.5 . . ?
C014 C025 H02O 109.5 . . ?
H02M C025 H02N 109.5 . . ?
H02M C025 H02O 109.5 . . ?
H02N C025 H02O 109.5 . . ?
C010 C026 H02P 109.5 . . ?
C010 C026 H02Q 109.5 . . ?
C010 C026 H02R 109.5 . . ?
H02P C026 H02Q 109.5 . . ?
H02P C026 H02R 109.5 . . ?
H02Q C026 H02R 109.5 . . ?
C01B C027 H02S 109.5 . . ?
C01B C027 H02T 109.5 . . ?
C01B C027 H02U 109.5 . . ?
H02S C027 H02T 109.5 . . ?
H02S C027 H02U 109.5 . . ?
H02T C027 H02U 109.5 . . ?
C00V C028 H02V 109.5 . . ?
C00V C028 H02W 109.5 . . ?
C00V C028 H02X 109.5 . . ?
H02V C028 H02W 109.5 . . ?
H02V C028 H02X 109.5 . . ?
H02W C028 H02X 109.5 . . ?
C01K C029 H02Y 109.5 . . ?
C01K C029 HF 109.5 . . ?
C01K C029 HG 109.5 . . ?
H02Y C029 HF 109.5 . . ?
H02Y C029 HG 109.5 . . ?
HF C029 HG 109.5 . . ?
C01C C02A H02Z 109.5 . . ?
C01C C02A HH 109.5 . . ?
C01C C02A HI 109.5 . . ?
H02Z C02A HH 109.5 . . ?
H02Z C02A HI 109.5 . . ?
HH C02A HI 109.5 . . ?
C01E C02B H02 109.5 . . ?
C01E C02B HJ 109.5 . . ?
C01E C02B HK 109.5 . . ?
H02 C02B HJ 109.5 . . ?
H02 C02B HK 109.5 . . ?
HJ C02B HK 109.5 . . ?
C01T C02C H5 109.5 . . ?
C01T C02C HL 109.5 . . ?
C01T C02C HM 109.5 . . ?
H5 C02C HL 109.5 . . ?
H5 C02C HM 109.5 . . ?
HL C02C HM 109.5 . . ?
C01O C02D H7 109.5 . . ?
C01O C02D HN 109.5 . . ?
C01O C02D HO 109.5 . . ?
H7 C02D HN 109.5 . . ?
H7 C02D HO 109.5 . . ?
HN C02D HO 109.5 . . ?
C01S C02E H8 109.5 . . ?
C01S C02E HP 109.5 . . ?
C01S C02E HQ 109.5 . . ?
H8 C02E HP 109.5 . . ?
H8 C02E HQ 109.5 . . ?
HP C02E HQ 109.5 . . ?
C01F C02F H10 109.5 . . ?
C01F C02F HR 109.5 . . ?
C01F C02F HS 109.5 . . ?
H10 C02F HR 109.5 . . ?
H10 C02F HS 109.5 . . ?
HR C02F HS 109.5 . . ?
C01I C02G H11 109.5 . . ?
C01I C02G HT 109.5 . . ?
C01I C02G HU 109.5 . . ?
H11 C02G HT 109.5 . . ?
H11 C02G HU 109.5 . . ?
HT C02G HU 109.5 . . ?
C01T C02H H12 109.5 . . ?
C01T C02H HV 109.5 . . ?
C01T C02H HW 109.5 . . ?
H12 C02H HV 109.5 . . ?
H12 C02H HW 109.5 . . ?
HV C02H HW 109.5 . . ?
C01P C02I H13 109.5 . . ?
C01P C02I HX 109.5 . . ?
C01P C02I HY 109.5 . . ?
H13 C02I HX 109.5 . . ?
H13 C02I HY 109.5 . . ?
HX C02I HY 109.5 . . ?
C01S C02J H14 109.5 . . ?
C01S C02J HZ 109.5 . . ?
C01S C02J H20 109.5 . . ?
H14 C02J HZ 109.5 . . ?
H14 C02J H20 109.5 . . ?
HZ C02J H20 109.5 . . ?
C01P C02K H15 109.5 . . ?
C01P C02K H22 109.5 . . ?
C01P C02K H23 109.5 . . ?
H15 C02K H22 109.5 . . ?
H15 C02K H23 109.5 . . ?
H22 C02K H23 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C15 C14 C13 119.5(6) . . ?
C19 C14 C13 122.3(7) . . ?
C19 C14 C15 118.2(5) . . ?
C14 C15 H15A 119.9 . . ?
C14 C15 C16 120.2(6) . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 H16A 119.5 . . ?
C15 C16 C17 121.0(7) . . ?
C17 C16 H16A 119.5 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.4(8) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.1(7) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 123.0(7) . . ?
C14 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C01J C12 H12A 109.5 . . ?
C01J C12 H12B 109.5 . . ?
C01J C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C01J C20 H20A 109.5 . . ?
C01J C20 H20B 109.5 . . ?
C01J C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C00K C21 H21 104.3 . . ?
C00K C21 C9A 116.6(8) . . ?
C00K C21 C1A 112.7(8) . . ?
C9A C21 H21 104.3 . . ?
C1A C21 H21 104.3 . . ?
C1A C21 C9A 112.9(8) . . ?
C21 C9A H9AA 109.5 . . ?
C21 C9A H9AB 109.5 . . ?
C21 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C21 C1A H1AA 109.5 . . ?
C21 C1A H1AB 109.5 . . ?
C21 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C01P C11 H11A 109.5 . . ?
C01P C11 H11B 109.5 . . ?
C01P C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C01P C02L H16 109.5 . . ?
C01P C02L H24 109.5 . . ?
C01P C02L H25 109.5 . . ?
H16 C02L H24 109.5 . . ?
H16 C02L H25 109.5 . . ?
H24 C02L H25 109.5 . . ?

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 C00U C00V C01B -61.12(9) . . . . ?
Fe1 C00U C00V C028 120.69(14) . . . . ?
Fe1 C00U C010 C01C 60.00(9) . . . . ?
Fe1 C00U C010 C026 -120.29(14) . . . . ?
Fe1 C00V C01B C01C -58.89(9) . . . . ?
Fe1 C00V C01B C027 125.24(14) . . . . ?
Fe1 C010 C01C C01B 61.42(9) . . . . ?
Fe1 C010 C01C C02A -122.42(14) . . . . ?
Fe1 C01B C01C C010 -60.83(9) . . . . ?
Fe1 C01B C01C C02A 123.10(15) . . . . ?
Fe2 C01E C01F C01I 61.03(9) . . . . ?
Fe2 C01E C01F C02F -123.95(15) . . . . ?
Fe2 C01E C01O C01K -59.15(9) . . . . ?
Fe2 C01E C01O C02D 123.28(15) . . . . ?
Fe2 C01F C01I C01K 60.42(9) . . . . ?
Fe2 C01F C01I C02G -123.50(16) . . . . ?
Fe2 C01I C01K C01O 61.41(10) . . . . ?
Fe2 C01I C01K C029 -122.98(15) . . . . ?
Fe2 C01K C01O C01E 59.76(10) . . . . ?
Fe2 C01K C01O C02D -122.69(15) . . . . ?
Mg2 N4 C00D C00J -97.07(12) . . . . ?
Mg2 N4 C00D C00K 77.57(12) . . . . ?
Mg2 N4 C10 C9 -9.36(16) . . . . ?
Mg2 N4 C10 C01V 171.48(10) . . . . ?
Mg2 N3 C00E C00M -103.34(11) . . . . ?
Mg2 N3 C00E C00T 71.27(14) . . . . ?
Mg2 N3 C8 C9 14.65(16) . . . . ?
Mg2 N3 C8 C01H -164.99(10) . . . . ?
Mg1 N1 C00H C00Q -66.33(15) . . . . ?
Mg1 N1 C00H C015 111.53(12) . . . . ?
Mg1 N1 C5 C6 -25.13(16) . . . . ?
Mg1 N1 C5 C01G 154.67(10) . . . . ?
Mg1 N2 C7 C6 15.72(16) . . . . ?
Mg1 N2 C7 C011 -164.24(10) . . . . ?
Mg1 N2 C00G C00I 87.86(13) . . . . ?
Mg1 N2 C00G C00X -88.72(13) . . . . ?
Mg1 C7 C6 C5 25.78(14) . . . . ?
N4 C00D C00J C00N 175.73(10) . . . . ?
N4 C00D C00J C00S -1.68(17) . . . . ?
N4 C00D C00K C01A -175.87(11) . . . . ?
N4 C00D C00K C01J 0.5(5) . . . . ?
N4 C00D C00K C21 10.8(7) . . . . ?
N4 C10 C9 C8 -14.3(2) . . . . ?
N3 C00E C00M C01M 177.01(11) . . . . ?
N3 C00E C00M C01T 0.10(19) . . . . ?
N3 C00E C00T C014 3.59(18) . . . . ?
N3 C00E C00T C01W -175.39(12) . . . . ?
N3 C8 C9 C10 11.3(2) . . . . ?
N1 C00H C00Q C013 177.78(11) . . . . ?
N1 C00H C00Q C01N 0.01(17) . . . . ?
N1 C00H C015 C01S 1.06(19) . . . . ?
N1 C00H C015 C01X -178.07(11) . . . . ?
N2 C7 C6 C5 15.7(2) . . . . ?
N2 C00G C00I C00W -1.68(18) . . . . ?
N2 C00G C00I C016 -178.84(11) . . . . ?
N2 C00G C00X C01L 178.44(11) . . . . ?
N2 C00G C00X C01P -2.29(17) . . . . ?
C00D N4 C10 C9 173.20(11) . . . . ?
C00D N4 C10 C01V -5.96(18) . . . . ?
C00D C00J C00N C00Y -0.47(18) . . . . ?
C00D C00J C00S C01D 108.41(13) . . . . ?
C00D C00J C00S C01Q -128.78(12) . . . . ?
C00D C00K C01A C00Y 0.44(19) . . . . ?
C00D C00K C01J C12 -138.4(6) . . . . ?
C00D C00K C01J C20 100.1(9) . . . . ?
C00D C00K C21 C9A 70.7(12) . . . . ?
C00D C00K C21 C1A -156.3(8) . . . . ?
C00E N3 C8 C9 -161.66(12) . . . . ?
C00E N3 C8 C01H 18.70(17) . . . . ?
C00E C00M C01M C022 -2.1(2) . . . . ?
C00E C00M C01T C02C 115.13(15) . . . . ?
C00E C00M C01T C02H -122.04(16) . . . . ?
C00E C00T C014 C023 -112.47(14) . . . . ?
C00E C00T C014 C025 124.21(14) . . . . ?
C00E C00T C01W C022 -1.1(2) . . . . ?
C7 N2 C00G C00I -82.23(15) . . . . ?
C7 N2 C00G C00X 101.19(14) . . . . ?
C7 C6 C5 Mg1 -25.99(14) . . . . ?
C7 C6 C5 N1 -9.6(2) . . . . ?
C7 C6 C5 C01G 170.56(14) . . . . ?
C00G N2 C7 Mg1 171.07(15) . . . . ?
C00G N2 C7 C6 -173.22(12) . . . . ?
C00G N2 C7 C011 6.83(18) . . . . ?
C00G C00I C00W C01Y 132.75(13) . . . . ?
C00G C00I C00W C021 -103.93(14) . . . . ?
C00G C00I C016 C01R 1.09(19) . . . . ?
C00G C00X C01L C01R -0.06(19) . . . . ?
C00G C00X C01P C02I 132.0(14) . . . . ?
C00G C00X C01P C02K -101.7(14) . . . . ?
C00G C00X C01P C11 147.8(4) . . . . ?
C00G C00X C01P C02L -88.0(4) . . . . ?
C00H N1 C5 Mg1 -167.31(14) . . . . ?
C00H N1 C5 C6 167.56(12) . . . . ?
C00H N1 C5 C01G -12.64(18) . . . . ?
C00H C00Q C013 C01U 0.58(19) . . . . ?
C00H C00Q C01N C01Z 102.50(14) . . . . ?
C00H C00Q C01N C020 -133.92(13) . . . . ?
C00H C015 C01S C02E -115.24(16) . . . . ?
C00H C015 C01S C02J 121.15(16) . . . . ?
C00H C015 C01X C01U 0.0(2) . . . . ?
C00I C00G C00X C01L 1.87(18) . . . . ?
C00I C00G C00X C01P -178.86(12) . . . . ?
C00I C016 C01R C01L 0.7(2) . . . . ?
C00J C00D C00K C01A -1.26(18) . . . . ?
C00J C00D C00K C01J 175.1(4) . . . . ?
C00J C00D C00K C21 -174.6(7) . . . . ?
C00J C00N C00Y C01A -0.33(19) . . . . ?
C00K C00D C00J C00N 1.27(17) . . . . ?
C00K C00D C00J C00S -176.15(11) . . . . ?
C8 N3 C00E C00M 72.86(15) . . . . ?
C8 N3 C00E C00T -112.53(13) . . . . ?
C00M C00E C00T C014 178.14(12) . . . . ?
C00M C00E C00T C01W -0.84(19) . . . . ?
C00M C01M C022 C01W 0.2(2) . . . . ?
C00N C00J C00S C01D -68.98(14) . . . . ?
C00N C00J C00S C01Q 53.82(15) . . . . ?
C00N C00Y C01A C00K 0.3(2) . . . . ?
C5 N1 C00H C00Q 98.83(14) . . . . ?
C5 N1 C00H C015 -83.31(15) . . . . ?
C00Q C00H C015 C01S 178.90(12) . . . . ?
C00Q C00H C015 C01X -0.22(19) . . . . ?
C00Q C013 C01U C01X -0.8(2) . . . . ?
C10 N4 C00D C00J 80.37(14) . . . . ?
C10 N4 C00D C00K -104.99(13) . . . . ?
C00S C00J C00N C00Y 177.05(11) . . . . ?
C00T C00E C00M C01M 2.37(18) . . . . ?
C00T C00E C00M C01T -174.55(12) . . . . ?
C00T C01W C022 C01M 1.4(2) . . . . ?
C00U C00V C01B Fe1 60.47(9) . . . . ?
C00U C00V C01B C01C 1.58(14) . . . . ?
C00U C00V C01B C027 -174.29(13) . . . . ?
C00U C010 C01C Fe1 -60.66(9) . . . . ?
C00U C010 C01C C01B 0.76(15) . . . . ?
C00U C010 C01C C02A 176.92(13) . . . . ?
C00V C00U C010 Fe1 -59.77(9) . . . . ?
C00V C00U C010 C01C 0.23(14) . . . . ?
C00V C00U C010 C026 179.94(13) . . . . ?
C00V C01B C01C Fe1 59.38(9) . . . . ?
C00V C01B C01C C010 -1.45(15) . . . . ?
C00V C01B C01C C02A -177.52(14) . . . . ?
C00W C00I C016 C01R -176.18(12) . . . . ?
C00X C00G C00I C00W 174.79(12) . . . . ?
C00X C00G C00I C016 -2.37(18) . . . . ?
C00X C01L C01R C016 -1.2(2) . . . . ?
C010 C00U C00V Fe1 59.99(9) . . . . ?
C010 C00U C00V C01B -1.13(14) . . . . ?
C010 C00U C00V C028 -179.32(13) . . . . ?
C011 C7 C6 C5 -164.39(13) . . . . ?
C013 C00Q C01N C01Z -75.24(15) . . . . ?
C013 C00Q C01N C020 48.34(17) . . . . ?
C013 C01U C01X C015 0.5(2) . . . . ?
C014 C00T C01W C022 179.91(13) . . . . ?
C015 C00H C00Q C013 -0.05(18) . . . . ?
C015 C00H C00Q C01N -177.82(11) . . . . ?
C016 C00I C00W C01Y -50.12(16) . . . . ?
C016 C00I C00W C021 73.20(15) . . . . ?
C01A C00K C01J C12 37.9(9) . . . . ?
C01A C00K C01J C20 -83.7(8) . . . . ?
C01A C00K C21 C9A -102.5(8) . . . . ?
C01A C00K C21 C1A 30.5(11) . . . . ?
C01E C01F C01I Fe2 -61.44(9) . . . . ?
C01E C01F C01I C01K -1.03(15) . . . . ?
C01E C01F C01I C02G 175.06(14) . . . . ?
C01F C01E C01O Fe2 59.58(9) . . . . ?
C01F C01E C01O C01K 0.43(15) . . . . ?
C01F C01E C01O C02D -177.14(14) . . . . ?
C01F C01I C01K Fe2 -60.12(9) . . . . ?
C01F C01I C01K C01O 1.29(15) . . . . ?
C01F C01I C01K C029 176.90(14) . . . . ?
C01H C8 C9 C10 -169.07(13) . . . . ?
C01I C01K C01O Fe2 -60.84(10) . . . . ?
C01I C01K C01O C01E -1.08(15) . . . . ?
C01I C01K C01O C02D 176.47(14) . . . . ?
C01J C00K C01A C00Y -175.9(5) . . . . ?
C01L C00X C01P C02I -48.7(14) . . . . ?
C01L C00X C01P C02K 77.6(14) . . . . ?
C01L C00X C01P C11 -32.9(4) . . . . ?
C01L C00X C01P C02L 91.2(4) . . . . ?
C01M C00M C01T C02C -61.79(17) . . . . ?
C01M C00M C01T C02H 61.04(19) . . . . ?
C01N C00Q C013 C01U 178.39(12) . . . . ?
C01O C01E C01F Fe2 -60.65(9) . . . . ?
C01O C01E C01F C01I 0.38(15) . . . . ?
C01O C01E C01F C02F 175.40(14) . . . . ?
C01P C00X C01L C01R -179.34(12) . . . . ?
C01S C015 C01X C01U -179.17(13) . . . . ?
C01T C00M C01M C022 174.98(13) . . . . ?
C01V C10 C9 C8 164.87(14) . . . . ?
C01W C00T C014 C023 66.51(16) . . . . ?
C01W C00T C014 C025 -56.81(17) . . . . ?
C01X C015 C01S C02E 63.87(19) . . . . ?
C01X C015 C01S C02J -59.73(19) . . . . ?
C024 C00U C00V Fe1 -121.21(14) . . . . ?
C024 C00U C00V C01B 177.67(13) . . . . ?
C024 C00U C00V C028 -0.5(2) . . . . ?
C024 C00U C010 Fe1 121.44(14) . . . . ?
C024 C00U C010 C01C -178.56(13) . . . . ?
C024 C00U C010 C026 1.1(2) . . . . ?
C026 C010 C01C Fe1 119.62(13) . . . . ?
C026 C010 C01C C01B -178.96(13) . . . . ?
C026 C010 C01C C02A -2.8(2) . . . . ?
C027 C01B C01C Fe1 -124.81(14) . . . . ?
C027 C01B C01C C010 174.36(13) . . . . ?
C027 C01B C01C C02A -1.7(2) . . . . ?
C028 C00V C01B Fe1 -121.33(14) . . . . ?
C028 C00V C01B C01C 179.78(13) . . . . ?
C028 C00V C01B C027 3.9(2) . . . . ?
C029 C01K C01O Fe2 123.48(14) . . . . ?
C029 C01K C01O C01E -176.76(13) . . . . ?
C029 C01K C01O C02D 0.8(2) . . . . ?
C02B C01E C01F Fe2 121.18(15) . . . . ?
C02B C01E C01F C01I -177.79(14) . . . . ?
C02B C01E C01F C02F -2.8(2) . . . . ?
C02B C01E C01O Fe2 -122.23(14) . . . . ?
C02B C01E C01O C01K 178.62(14) . . . . ?
C02B C01E C01O C02D 1.1(2) . . . . ?
C02F C01F C01I Fe2 123.58(15) . . . . ?
C02F C01F C01I C01K -176.01(14) . . . . ?
C02F C01F C01I C02G 0.1(2) . . . . ?
C02G C01I C01K Fe2 123.74(15) . . . . ?
C02G C01I C01K C01O -174.85(14) . . . . ?
C02G C01I C01K C029 0.8(2) . . . . ?
C13 C14 C15 C16 -179.7(10) . . . . ?
C13 C14 C19 C18 -179.2(12) . . . . ?
C14 C15 C16 C17 -1.5(16) . . . . ?
C15 C14 C19 C18 2(2) . . . . ?
C15 C16 C17 C18 2.3(16) . . . . ?
C16 C17 C18 C19 -1.1(16) . . . . ?
C17 C18 C19 C14 -0.9(18) . . . . ?
C19 C14 C15 C16 0(2) . . . . ?
C21 C00K C01A C00Y 173.8(7) . . . . ?

_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 1.418
_oxdiff_exptl_absorpt_empirical_full_min 0.777
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fg143d_p-1
_database_code_depnum_ccdc_archive 'CCDC 2529866'
loop_
_audit_author_name
_audit_author_address
'Franziska Gilch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2025-01-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        DippBDIMg(iPrN2C)Fp*P4
_chemical_formula_moiety         'C48 H70 Fe Mg N4 O2 P4'
_chemical_formula_sum            'C48 H70 Fe Mg N4 O2 P4'
_chemical_formula_weight         939.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         C48H70FeMgN4O2P4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.99490(10)
_cell_length_b                   14.0741(2)
_cell_length_c                   20.5803(3)
_cell_angle_alpha                92.7560(10)
_cell_angle_beta                 93.9930(10)
_cell_angle_gamma                94.0270(10)
_cell_volume                     2588.95(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33034
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.9070
_cell_measurement_theta_min      3.1320
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.392
_exptl_absorpt_coefficient_mu    3.924
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -2 0.0285
0 -1 2 0.0323
-2 1 0 0.1258
0 1 0 0.0153
0 -1 0 0.0305
2 1 -1 0.1300
0 8 5 0.0116
0 3 12 0.0163
0 -7 -8 0.0220

_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.037
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
0.0000 1.0000 -2.0000 -0.0381 -0.1774 0.0005
-0.0000 -1.0000 2.0000 0.0381 0.1774 -0.0005
-2.0000 1.0000 -0.0000 -0.0201 -0.0635 0.3473
-0.0000 1.0000 0.0000 -0.1009 -0.0414 0.0133
0.0000 -1.0000 -0.0000 0.1009 0.0414 -0.0133
2.0000 1.0000 -1.0000 -0.1503 -0.0873 -0.3271
-0.0763 8.1575 5.3321 -0.9876 0.0236 0.1555
0.0866 3.3642 12.0841 -0.7226 0.6828 0.1078
-0.0346 -7.1267 -7.7260 0.9632 -0.2302 -0.1386

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63613
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.320
_diffrn_reflns_theta_min         3.152
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     78.00 111.00   0.50    0.79    --   79.75-131.00 163.35   66
  2  ω     37.00  72.00   0.50    0.20    --   62.87-147.00  90.00   70
  3  ω     53.00  78.00   0.50    0.79    --   75.95-147.00  90.00   50
  4  ω     80.00 107.00   0.50    0.79    --   75.39-147.00  90.00   54
  5  ω     38.00 108.00   0.50    0.79    --   79.75-127.00 109.79  140
  6  ω     80.00 109.00   0.50    0.79    --   79.75-127.00  40.02   58
  7  ω     83.00 110.00   0.50    0.79    --   79.75-130.00 -10.12   54
  8  ω     50.00  79.00   0.50    0.79    --   79.75-127.00  40.02   58
  9  ω     62.00 109.00   0.50    0.79    --   79.75-127.00 -64.78   94
 10  ω     81.00 109.00   0.50    0.79    --   79.75-127.00-102.20   56
 11  ω     65.00  90.00   0.50    0.79    --   75.95-125.00-103.00   50
 12  ω     49.00  76.00   0.50    0.20    --   62.87-125.00-103.00   54
 13  ω     57.00  94.00   0.50    0.79    --   79.75-128.00-138.61   74
 14  ω     84.00 109.00   0.50    0.79    --   79.75-127.00-143.69   50
 15  ω     56.00  94.00   0.50    0.79    --   79.75-122.00 -84.51   76
 16  ω     49.00  76.00   0.50    0.79    --   79.75-117.00 -61.21   54
 17  ω     40.00  79.00   0.50    0.79    --   79.75-122.00 -17.33   78
 18  ω     25.00  63.00   0.50    0.20    --   62.87 -95.00  90.00   76
 19  ω     44.00  87.00   0.50    0.79    --   79.75-120.00 -42.09   86
 20  ω     43.00  90.00   0.50    0.79    --   79.75-107.00-137.70   94
 21  ω     30.00  57.00   0.50    0.20    --   62.87 -95.00-120.00   54
 22  ω     26.00  51.00   0.50    0.20    --   62.87 -95.00 -90.00   50
 23  ω     26.00  58.00   0.50    0.20    --   62.87 -95.00 -60.00   64
 24  ω     42.00  67.00   0.50    0.79    --   75.95 -95.00 -30.00   50
 25  ω     38.00  63.00   0.50    0.79    --   75.95 -95.00   0.00   50
 26  ω     29.00  56.00   0.50    0.20    --   62.87 -95.00 120.00   54
 27  ω     59.00  84.00   0.50    0.79    --   79.75   4.00  93.66   50
 28  ω     84.00 121.00   0.50    0.79    --   79.75  20.00  36.17   74
 29  ω     89.00 115.00   0.50    0.79    --   79.75  65.00   1.60   52
 30  ω     67.00 100.00   0.50    0.79    --   79.75  21.00  21.93   66
 31  ω     58.00 119.00   0.50    0.79    --   79.75  20.00 -55.85  122
 32  ω     65.00 123.00   0.50    0.79    --   79.75  22.00-139.74  116
 33  ω     83.00 108.00   0.50    0.20    --   62.87  15.00-150.00   50
 34  ω     48.00  94.00   0.50    0.79    --   79.75  15.00-137.00   92
 35  ω     33.00  73.00   0.50    0.20    --   62.87  15.00-150.00   80
 36  ω     48.00 103.00   0.50    0.79    --   79.75  12.00 155.02  110
 37  ω     65.00 116.00   0.50    0.79    --   79.75   6.00 113.58  102
 38  ω     72.00 113.00   0.50    0.79    --   79.75  -2.00   2.41   82
 39  ω     52.00  82.00   0.50    0.79    --   79.75  -4.00-116.37   60
 40  ω     43.00  68.00   0.50    0.79    --   79.75 -69.00  72.88   50
 41  ω     65.00  90.00   0.50    0.79    --   75.39 147.00 139.00   50
 42  ω     73.00 105.00   0.50    0.79    --   75.95 147.00 139.00   64
 43  ω    -76.00 -24.00   0.50    0.20    --  -63.67 147.00 139.00  104
 44  ω   -106.00 -70.00   0.50    0.79    --  -78.25 127.00 140.90   72
 45  ω   -102.00 -77.00   0.50    0.79    --  -76.59 147.00 139.00   50
 46  ω   -115.00 -83.00   0.50    0.20    --  -73.66 147.00 139.00   64
 47  ω   -115.00 -72.00   0.50    0.79    --  -78.25 139.00  83.37   86
 48  ω   -100.00 -34.00   0.50    0.20    --  -73.66 125.00  90.00  132
 49  ω    -80.00 -55.00   0.50    0.20    --  -63.67 125.00 -26.00   50
 50  ω    -93.00 -68.00   0.50    0.79    --  -76.59 125.00 -26.00   50
 51  ω   -100.00 -33.00   0.50    0.20    --  -73.66 125.00 -26.00  134
 52  ω    -93.00 -55.00   0.50    0.20    --  -73.66 125.00 -60.00   76
 53  ω    -99.00 -74.00   0.50    0.20    --  -73.66 125.00 -90.00   50
 54  ω    -57.00 -32.00   0.50    0.20    --  -73.66 125.00 -90.00   50
 55  ω    -89.00 -41.00   0.50    0.79    --  -78.25 118.00  47.07   96
 56  ω    -99.00 -74.00   0.50    0.79    --  -78.25 118.00  66.64   50
 57  ω   -100.00 -75.00   0.50    0.79    --  -78.25 123.00  88.07   50
 58  ω    -87.00 -39.00   0.50    0.79    --  -78.25 118.00 119.58   96
 59  ω    -88.00 -62.00   0.50    0.79    --  -78.25 112.00 -71.76   52
 60  ω    -80.00 -53.00   0.50    0.79    --  -78.25 117.00 -57.09   54
 61  ω    -99.00 -38.00   0.50    0.79    --  -78.25 117.00  -1.46  122
 62  ω    -74.00 -47.00   0.50    0.79    --  -78.25  90.00 111.31   54
 63  ω    -71.00 -44.00   0.50    0.79    --  -78.25  77.00  89.56   54
 64  ω    -72.00 -45.00   0.50    0.79    --  -78.25  75.00  27.24   54
 65  ω    -61.00 -36.00   0.50    0.79    --  -78.25  56.00   3.75   50
 66  ω   -101.00 -37.00   0.50    0.20    --  -63.67   0.00   0.00  128
 67  ω   -113.00 -88.00   0.50    0.79    --  -78.25 -80.00  32.38   50
 68  ω   -120.00 -92.00   0.50    0.79    --  -78.25 -43.00  89.88   56
 69  ω   -116.00 -89.00   0.50    0.79    --  -78.25 -36.00 110.28   54
 70  ω   -114.00 -81.00   0.50    0.79    --  -78.25 -28.00 137.73   66
 71  ω   -108.00 -36.00   0.50    0.20    --  -63.67 -15.00  30.00  144
 72  ω   -119.00 -44.00   0.50    0.20    --  -73.66 -15.00 -90.00  150
 73  ω   -110.00 -70.00   0.50    0.20    --  -73.66-147.00  90.00   80
 74  ω   -112.00 -86.00   0.50    0.79    --  -76.59-147.00  90.00   52
 75  ω   -112.00 -82.00   0.50    0.79    --  -78.25 -85.00  61.30   60
 76  ω   -111.00 -80.00   0.50    0.79    --  -78.25 -81.00 151.08   62
 77  ω   -109.00 -79.00   0.50    0.79    --  -78.25 -91.00  49.68   60
 78  ω   -107.00 -82.00   0.50    0.79    --  -78.25 -83.00 -28.71   50
 79  ω   -112.00 -84.00   0.50    0.79    --  -78.25 -82.00-129.80   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0403893000
_diffrn_orient_matrix_UB_12      -0.1009058000
_diffrn_orient_matrix_UB_13      -0.0314135000
_diffrn_orient_matrix_UB_21      0.0110417000
_diffrn_orient_matrix_UB_22      -0.0414283000
_diffrn_orient_matrix_UB_23      0.0679617000
_diffrn_orient_matrix_UB_31      -0.1669881000
_diffrn_orient_matrix_UB_32      0.0133014000
_diffrn_orient_matrix_UB_33      0.0064151000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9497
_reflns_number_total             10516
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.92a 64-bit (release 29-05-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         10516
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.103
_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)+(0.0581P)²+0.7540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1055
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00P-C018 \\sim C00P-C0
 with sigma of 0.02
 C018-C01N \\sim C0-C9
 with sigma of 0.02
 C018-C01O \\sim C0-C01P
 with sigma of 0.02
 C00P-C01N \\sim C00P-C9
 with sigma of 0.04
 C00P-C01O \\sim C00P-C01P
 with sigma of 0.04
 C01N-C01O \\sim C9-C01P
 with sigma of 0.04
 C01B-C01H \\sim C01B-C7
 with sigma of 0.02
 C01H-C01L \\sim C7-C8
 with sigma of 0.02
 C01H-C01M \\sim C7-C10
 with sigma of 0.02
 C01B-C01L \\sim C01B-C8
 with sigma of 0.04
 C01B-C01M \\sim C01B-C10
 with sigma of 0.04
 C01L-C01M \\sim C8-C10
 with sigma of 0.04
3. Others
 Sof(C01P)=Sof(H9)=Sof(HQ)=Sof(HR)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C0)=
 Sof(H0)=1-FVAR(1)
 Sof(C018)=Sof(H018)=Sof(C01N)=Sof(H7)=Sof(HM)=Sof(HN)=Sof(C01O)=Sof(H8)=
 Sof(HO)=Sof(HP)=FVAR(1)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C7)=Sof(H7A)=Sof(C8)=Sof(H8A)=
 Sof(H8B)=Sof(H8C)=1-FVAR(2)
 Sof(C01H)=Sof(H01)=Sof(C01L)=Sof(H4)=Sof(HI)=Sof(HJ)=Sof(C01M)=Sof(H6)=
 Sof(HK)=Sof(HL)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00T(H00T), C018(H018), C01C(H01S), C01H(H01), C0(H0),
  C7(H7A)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C00Y(H00Y), C011(H011), C013(H013), C015(H015), C019(H019), C01D(H01T)
4.c Idealised Me refined as rotating group:
 C00U(H00A,H00B,H00C), C00W(H00D,H00E,H00F), C00X(H00G,H00I,H00K), C010(H01A,
 H01B,H01C), C012(H01D,H01E,H01F), C014(H01G,H01H,H01I), C016(H01J,H01K,H01L),
 C017(H01M,H01N,H01O), C01A(H01P,H01Q,H01R), C01E(H01U,H01V,H01W), C01F(H01X,
 H01Y,H), C01G(H01Z,HA,HB), C01I(H1,HC,HD), C01J(H2,HE,HF), C01K(H3,HG,HH),
 C01L(H4,HI,HJ), C01M(H6,HK,HL), C01N(H7,HM,HN), C01O(H8,HO,HP), C01P(H9,HQ,HR),
  C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.57129(3) 0.73676(2) 0.59490(2) 0.02827(8) Uani 1 1 d . . . . .
P4 P 0.72978(5) 0.87022(3) 0.38612(2) 0.02934(11) Uani 1 1 d . . . . .
P2 P 0.82004(5) 0.79088(4) 0.46842(2) 0.03246(11) Uani 1 1 d . . . . .
P1 P 0.61454(5) 0.83559(4) 0.51095(2) 0.03302(11) Uani 1 1 d . . . . .
P3 P 0.60315(5) 0.74363(4) 0.41925(2) 0.03336(11) Uani 1 1 d . . . . .
Mg1 Mg 0.91785(6) 0.74529(4) 0.21628(3) 0.02577(13) Uani 1 1 d . . . . .
N1 N 0.96522(15) 0.81568(10) 0.30800(7) 0.0271(3) Uani 1 1 d . . . . .
O2 O 0.87721(16) 0.78839(11) 0.64702(8) 0.0475(4) Uani 1 1 d . . . . .
N4 N 0.98765(15) 0.61398(10) 0.19071(7) 0.0264(3) Uani 1 1 d . . . . .
O1 O 0.6389(2) 0.56581(11) 0.52116(8) 0.0528(4) Uani 1 1 d . . . . .
N2 N 0.73386(15) 0.78147(11) 0.26110(7) 0.0283(3) Uani 1 1 d . . . . .
N3 N 0.96197(17) 0.80180(11) 0.12944(8) 0.0319(3) Uani 1 1 d . . . . .
C00D C 0.94098(19) 0.52263(13) 0.21414(9) 0.0295(4) Uani 1 1 d . . . . .
C3 C 0.81838(19) 0.81645(12) 0.31371(9) 0.0259(3) Uani 1 1 d . . . . .
C00F C 0.9898(2) 0.49841(13) 0.27728(10) 0.0319(4) Uani 1 1 d . . . . .
C00G C 0.3618(2) 0.80007(13) 0.59993(10) 0.0321(4) Uani 1 1 d . . . . .
C00H C 0.57182(19) 0.78301(14) 0.25251(9) 0.0309(4) Uani 1 1 d . . . . .
H00H H 0.534580 0.809728 0.293737 0.037 Uiso 1 1 calc R U . . .
C6 C 1.10652(19) 0.61583(14) 0.15508(9) 0.0309(4) Uani 1 1 d . . . . .
C00J C 1.08020(19) 0.85222(14) 0.35876(9) 0.0312(4) Uani 1 1 d . . . . .
H00J H 1.062022 0.819442 0.399824 0.037 Uiso 1 1 calc R U . . .
C00K C 0.3390(2) 0.69877(14) 0.59352(10) 0.0328(4) Uani 1 1 d . . . . .
C2 C 0.7571(2) 0.76816(14) 0.62586(10) 0.0347(4) Uani 1 1 d . . . . .
C1 C 0.6134(2) 0.63438(14) 0.54933(10) 0.0370(4) Uani 1 1 d . . . . .
C00N C 0.4167(2) 0.66019(14) 0.64884(10) 0.0351(4) Uani 1 1 d . . . . .
C00O C 0.8487(2) 0.45620(14) 0.17325(10) 0.0370(4) Uani 1 1 d . . . . .
C00P C 0.8724(2) 0.96267(15) 0.12579(11) 0.0389(4) Uani 1 1 d D . . . .
C5 C 1.1563(2) 0.69337(16) 0.12046(10) 0.0365(4) Uani 1 1 d . . . . .
H5 H 1.254909 0.691230 0.106977 0.044 Uiso 1 1 calc R U . . .
C00R C 0.4894(2) 0.73827(15) 0.68773(9) 0.0358(4) Uani 1 1 d . . . . .
C00S C 0.4581(2) 0.82493(14) 0.65680(10) 0.0345(4) Uani 1 1 d . . . . .
C00T C 1.0739(2) 0.57096(14) 0.32578(10) 0.0355(4) Uani 1 1 d . . . . .
H00T H 1.081878 0.633101 0.304215 0.043 Uiso 1 1 calc R U . . .
C00U C 1.1959(2) 0.52852(16) 0.14956(11) 0.0407(5) Uani 1 1 d . . . . .
H00A H 1.225509 0.508716 0.193312 0.061 Uiso 1 1 calc R U . . .
H00B H 1.285453 0.544044 0.126481 0.061 Uiso 1 1 calc R U . . .
H00C H 1.134486 0.476467 0.125329 0.061 Uiso 1 1 calc R U . . .
C00V C 0.8746(2) 0.87035(15) 0.09757(10) 0.0362(4) Uani 1 1 d . . . . .
C00W C 0.5288(2) 0.84594(16) 0.19730(11) 0.0409(5) Uani 1 1 d . . . . .
H00D H 0.571828 0.911242 0.207840 0.061 Uiso 1 1 calc R U . . .
H00E H 0.419748 0.845805 0.191586 0.061 Uiso 1 1 calc R U . . .
H00F H 0.567228 0.821372 0.156866 0.061 Uiso 1 1 calc R U . . .
C00X C 0.5030(2) 0.68208(16) 0.23891(13) 0.0471(5) Uani 1 1 d . . . . .
H00G H 0.541828 0.654300 0.199527 0.071 Uiso 1 1 calc R U . . .
H00I H 0.394104 0.682994 0.232412 0.071 Uiso 1 1 calc R U . . .
H00K H 0.528372 0.643640 0.276004 0.071 Uiso 1 1 calc R U . . .
C00Y C 0.7807(2) 1.02578(16) 0.09512(12) 0.0455(5) Uani 1 1 d . . . . .
H00Y H 0.779151 1.089028 0.113264 0.055 Uiso 1 1 calc R U . . .
C4 C 1.0829(2) 0.77404(16) 0.10248(10) 0.0390(4) Uani 1 1 d . . . . .
C010 C 0.2870(2) 0.86713(16) 0.55599(12) 0.0431(5) Uani 1 1 d . . . . .
H01A H 0.349865 0.926856 0.555843 0.065 Uiso 1 1 calc R U . . .
H01B H 0.189862 0.880404 0.571809 0.065 Uiso 1 1 calc R U . . .
H01C H 0.272263 0.837968 0.511587 0.065 Uiso 1 1 calc R U . . .
C011 C 0.9594(2) 0.40543(14) 0.29587(11) 0.0403(5) Uani 1 1 d . . . . .
H011 H 0.994868 0.388380 0.337977 0.048 Uiso 1 1 calc R U . . .
C012 C 1.0847(2) 0.95963(15) 0.37321(12) 0.0448(5) Uani 1 1 d . . . . .
H01D H 1.109221 0.992703 0.334078 0.067 Uiso 1 1 calc R U . . .
H01E H 1.160811 0.978407 0.408751 0.067 Uiso 1 1 calc R U . . .
H01F H 0.986778 0.976862 0.386089 0.067 Uiso 1 1 calc R U . . .
C013 C 0.8218(2) 0.36369(15) 0.19461(12) 0.0457(5) Uani 1 1 d . . . . .
H013 H 0.762254 0.317659 0.167018 0.055 Uiso 1 1 calc R U . . .
C014 C 0.2405(2) 0.64441(16) 0.54113(11) 0.0441(5) Uani 1 1 d . . . . .
H01G H 0.259735 0.669993 0.498816 0.066 Uiso 1 1 calc R U . . .
H01H H 0.135610 0.650568 0.549606 0.066 Uiso 1 1 calc R U . . .
H01I H 0.261301 0.576972 0.540554 0.066 Uiso 1 1 calc R U . . .
C015 C 0.6924(2) 0.99797(18) 0.03891(12) 0.0488(6) Uani 1 1 d . . . . .
H015 H 0.630406 1.041873 0.018929 0.059 Uiso 1 1 calc R U . . .
C016 C 0.4122(2) 0.55715(16) 0.66411(13) 0.0473(5) Uani 1 1 d . . . . .
H01J H 0.414375 0.517774 0.623648 0.071 Uiso 1 1 calc R U . . .
H01K H 0.320320 0.539942 0.685107 0.071 Uiso 1 1 calc R U . . .
H01L H 0.499008 0.546287 0.693584 0.071 Uiso 1 1 calc R U . . .
C017 C 1.2318(2) 0.82799(15) 0.33691(11) 0.0403(5) Uani 1 1 d . . . . .
H01M H 1.233806 0.758614 0.330816 0.060 Uiso 1 1 calc R U . . .
H01N H 1.310243 0.852317 0.370199 0.060 Uiso 1 1 calc R U . . .
H01O H 1.249082 0.857431 0.295638 0.060 Uiso 1 1 calc R U . . .
C018 C 0.9748(9) 0.9917(8) 0.1870(3) 0.0378(18) Uani 0.604(12) 1 d D . P A 1
H018 H 0.972041 0.937916 0.217106 0.045 Uiso 0.604(12) 1 calc R U P A 1
C019 C 0.8791(3) 0.33792(15) 0.25433(12) 0.0466(5) Uani 1 1 d . . . . .
H019 H 0.863446 0.274099 0.266838 0.056 Uiso 1 1 calc R U . . .
C01A C 0.5066(3) 0.92504(16) 0.68211(13) 0.0494(6) Uani 1 1 d . . . . .
H01P H 0.602277 0.925378 0.708023 0.074 Uiso 1 1 calc R U . . .
H01Q H 0.431061 0.949028 0.709497 0.074 Uiso 1 1 calc R U . . .
H01R H 0.518046 0.965991 0.645330 0.074 Uiso 1 1 calc R U . . .
C01B C 0.7841(3) 0.84141(17) 0.04048(11) 0.0447(5) Uani 1 1 d D . . . .
C01C C 0.7757(3) 0.48321(18) 0.10904(11) 0.0478(5) Uani 1 1 d . . . . .
H01S H 0.799869 0.552931 0.104602 0.057 Uiso 1 1 calc R U . . .
C01D C 0.6940(3) 0.90771(18) 0.01209(12) 0.0509(6) Uani 1 1 d . . . . .
H01T H 0.632791 0.889364 -0.026592 0.061 Uiso 1 1 calc R U . . .
C01E C 0.5764(3) 0.7318(2) 0.75249(11) 0.0524(6) Uani 1 1 d . . . . .
H01U H 0.623626 0.671185 0.753167 0.079 Uiso 1 1 calc R U . . .
H01V H 0.508522 0.735300 0.787626 0.079 Uiso 1 1 calc R U . . .
H01W H 0.653582 0.784819 0.758764 0.079 Uiso 1 1 calc R U . . .
C01F C 1.2320(2) 0.5446(2) 0.34352(14) 0.0561(6) Uani 1 1 d . . . . .
H01X H 1.282274 0.592812 0.375050 0.084 Uiso 1 1 calc R U . . .
H01Y H 1.287162 0.541681 0.304154 0.084 Uiso 1 1 calc R U . . .
H H 1.228391 0.482204 0.362806 0.084 Uiso 1 1 calc R U . . .
C01G C 0.9895(3) 0.5861(2) 0.38591(13) 0.0558(6) Uani 1 1 d . . . . .
H01Z H 0.984603 0.527403 0.409684 0.084 Uiso 1 1 calc R U . . .
HA H 0.888000 0.602635 0.372993 0.084 Uiso 1 1 calc R U . . .
HB H 1.041129 0.638061 0.414064 0.084 Uiso 1 1 calc R U . . .
C01H C 0.808(3) 0.7485(13) 0.0056(9) 0.055(4) Uani 0.32(4) 1 d D . P B 1
H01 H 0.889007 0.716950 0.030107 0.066 Uiso 0.32(4) 1 calc R U P B 1
C01I C 0.6055(3) 0.4657(2) 0.10891(14) 0.0607(7) Uani 1 1 d . . . . .
H1 H 0.578606 0.396991 0.108942 0.091 Uiso 1 1 calc R U . . .
HC H 0.558185 0.491328 0.069825 0.091 Uiso 1 1 calc R U . . .
HD H 0.570965 0.497517 0.147885 0.091 Uiso 1 1 calc R U . . .
C01J C 1.1476(3) 0.8283(2) 0.04812(15) 0.0686(8) Uani 1 1 d . . . . .
H2 H 1.255873 0.823313 0.049835 0.103 Uiso 1 1 calc R U . . .
HE H 1.126545 0.895503 0.053266 0.103 Uiso 1 1 calc R U . . .
HF H 1.102160 0.801196 0.006006 0.103 Uiso 1 1 calc R U . . .
C01K C 0.8298(4) 0.4293(3) 0.05018(14) 0.0870(11) Uani 1 1 d . . . . .
H3 H 0.937788 0.443267 0.048760 0.131 Uiso 1 1 calc R U . . .
HG H 0.778338 0.449481 0.010171 0.131 Uiso 1 1 calc R U . . .
HH H 0.808094 0.360661 0.053777 0.131 Uiso 1 1 calc R U . . .
C01L C 0.656(3) 0.6896(14) 0.0104(15) 0.067(5) Uani 0.32(4) 1 d D . P B 1
H4 H 0.639738 0.680899 0.056324 0.101 Uiso 0.32(4) 1 calc R U P B 1
HI H 0.659006 0.627167 -0.012558 0.101 Uiso 0.32(4) 1 calc R U P B 1
HJ H 0.575196 0.723725 -0.009635 0.101 Uiso 0.32(4) 1 calc R U P B 1
C01M C 0.843(4) 0.7527(16) -0.0659(7) 0.070(4) Uani 0.32(4) 1 d D . P B 1
H6 H 0.763373 0.783638 -0.090123 0.105 Uiso 0.32(4) 1 calc R U P B 1
HK H 0.848404 0.687884 -0.084676 0.105 Uiso 0.32(4) 1 calc R U P B 1
HL H 0.938440 0.789439 -0.068811 0.105 Uiso 0.32(4) 1 calc R U P B 1
C01N C 0.9177(9) 1.0785(4) 0.2211(3) 0.0641(19) Uani 0.604(12) 1 d D . P A 1
H7 H 0.927988 1.133113 0.193517 0.096 Uiso 0.604(12) 1 calc R U P A 1
HM H 0.976040 1.093271 0.262828 0.096 Uiso 0.604(12) 1 calc R U P A 1
HN H 0.812239 1.065261 0.228959 0.096 Uiso 0.604(12) 1 calc R U P A 1
C01O C 1.1362(5) 1.0122(5) 0.1687(3) 0.0614(17) Uani 0.604(12) 1 d D . P A 1
H8 H 1.173427 0.953450 0.150571 0.092 Uiso 0.604(12) 1 calc R U P A 1
HO H 1.199556 1.035415 0.207694 0.092 Uiso 0.604(12) 1 calc R U P A 1
HP H 1.138683 1.060704 0.136131 0.092 Uiso 0.604(12) 1 calc R U P A 1
C01P C 1.0907(11) 1.0728(10) 0.1804(5) 0.087(4) Uani 0.396(12) 1 d D . P A 2
H9 H 1.153262 1.043869 0.148948 0.130 Uiso 0.396(12) 1 calc R U P A 2
HQ H 1.149021 1.086353 0.222279 0.130 Uiso 0.396(12) 1 calc R U P A 2
HR H 1.056335 1.132361 0.164064 0.130 Uiso 0.396(12) 1 calc R U P A 2
C9 C 0.8639(9) 1.0464(6) 0.2429(5) 0.054(2) Uani 0.396(12) 1 d D . P A 2
H9A H 0.810807 1.099162 0.225434 0.081 Uiso 0.396(12) 1 calc R U P A 2
H9B H 0.932299 1.070431 0.280168 0.081 Uiso 0.396(12) 1 calc R U P A 2
H9C H 0.791503 0.997813 0.257141 0.081 Uiso 0.396(12) 1 calc R U P A 2
C0 C 0.9528(14) 1.0025(12) 0.1900(6) 0.053(4) Uani 0.396(12) 1 d D . P A 2
H0 H 0.995973 0.946231 0.210050 0.064 Uiso 0.396(12) 1 calc R U P A 2
C10 C 0.7777(19) 0.7306(8) -0.0612(3) 0.065(3) Uani 0.68(4) 1 d D . P B 2
H10A H 0.696787 0.762272 -0.083673 0.098 Uiso 0.68(4) 1 calc R U P B 2
H10B H 0.772488 0.663384 -0.076537 0.098 Uiso 0.68(4) 1 calc R U P B 2
H10C H 0.874202 0.761810 -0.070584 0.098 Uiso 0.68(4) 1 calc R U P B 2
C7 C 0.7618(15) 0.7376(5) 0.0121(4) 0.043(2) Uani 0.68(4) 1 d D . P B 2
H7A H 0.842211 0.701466 0.033293 0.052 Uiso 0.68(4) 1 calc R U P B 2
C8 C 0.6117(15) 0.6897(6) 0.0282(6) 0.060(2) Uani 0.68(4) 1 d D . P B 2
H8A H 0.607633 0.689115 0.075681 0.089 Uiso 0.68(4) 1 calc R U P B 2
H8B H 0.600905 0.624087 0.009429 0.089 Uiso 0.68(4) 1 calc R U P B 2
H8C H 0.530292 0.725344 0.009912 0.089 Uiso 0.68(4) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.3064(6) . ?
Fe1 C00G 2.1474(18) . ?
Fe1 C00K 2.1177(19) . ?
Fe1 C2 1.765(2) . ?
Fe1 C1 1.759(2) . ?
Fe1 C00N 2.108(2) . ?
Fe1 C00R 2.0945(19) . ?
Fe1 C00S 2.0989(18) . ?
P4 P2 2.2119(7) . ?
P4 P3 2.2083(7) . ?
P4 C3 1.8895(18) . ?
P2 P1 2.2169(6) . ?
P2 P3 2.1795(7) . ?
P1 P3 2.2286(7) . ?
Mg1 N1 2.0917(16) . ?
Mg1 N4 2.0498(15) . ?
Mg1 N2 2.0335(15) . ?
Mg1 N3 2.0433(17) . ?
Mg1 C3 2.4509(18) . ?
N1 C3 1.335(2) . ?
N1 C00J 1.466(2) . ?
O2 C2 1.148(2) . ?
N4 C00D 1.440(2) . ?
N4 C6 1.337(2) . ?
O1 C1 1.147(2) . ?
N2 C3 1.332(2) . ?
N2 C00H 1.458(2) . ?
N3 C00V 1.440(2) . ?
N3 C4 1.329(3) . ?
C00D C00F 1.408(3) . ?
C00D C00O 1.410(3) . ?
C00F C00T 1.516(3) . ?
C00F C011 1.395(3) . ?
C00G C00K 1.424(3) . ?
C00G C00S 1.421(3) . ?
C00G C010 1.499(3) . ?
C00H H00H 1.0000 . ?
C00H C00W 1.519(3) . ?
C00H C00X 1.515(3) . ?
C6 C5 1.396(3) . ?
C6 C00U 1.519(3) . ?
C00J H00J 1.0000 . ?
C00J C012 1.524(3) . ?
C00J C017 1.521(2) . ?
C00K C00N 1.443(3) . ?
C00K C014 1.492(3) . ?
C00N C00R 1.420(3) . ?
C00N C016 1.497(3) . ?
C00O C013 1.405(3) . ?
C00O C01C 1.512(3) . ?
C00P C00V 1.400(3) . ?
C00P C00Y 1.397(3) . ?
C00P C018 1.530(6) . ?
C00P C0 1.524(12) . ?
C5 H5 0.9500 . ?
C5 C4 1.404(3) . ?
C00R C00S 1.439(3) . ?
C00R C01E 1.507(3) . ?
C00S C01A 1.503(3) . ?
C00T H00T 1.0000 . ?
C00T C01F 1.519(3) . ?
C00T C01G 1.510(3) . ?
C00U H00A 0.9800 . ?
C00U H00B 0.9800 . ?
C00U H00C 0.9800 . ?
C00V C01B 1.408(3) . ?
C00W H00D 0.9800 . ?
C00W H00E 0.9800 . ?
C00W H00F 0.9800 . ?
C00X H00G 0.9800 . ?
C00X H00I 0.9800 . ?
C00X H00K 0.9800 . ?
C00Y H00Y 0.9500 . ?
C00Y C015 1.381(3) . ?
C4 C01J 1.511(3) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H011 0.9500 . ?
C011 C019 1.377(3) . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 H013 0.9500 . ?
C013 C019 1.374(3) . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C015 H015 0.9500 . ?
C015 C01D 1.362(4) . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C016 H01L 0.9800 . ?
C017 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C017 H01O 0.9800 . ?
C018 H018 1.0000 . ?
C018 C01N 1.519(9) . ?
C018 C01O 1.537(8) . ?
C019 H019 0.9500 . ?
C01A H01P 0.9800 . ?
C01A H01Q 0.9800 . ?
C01A H01R 0.9800 . ?
C01B C01D 1.401(3) . ?
C01B C01H 1.497(14) . ?
C01B C7 1.542(6) . ?
C01C H01S 1.0000 . ?
C01C C01I 1.533(3) . ?
C01C C01K 1.525(4) . ?
C01D H01T 0.9500 . ?
C01E H01U 0.9800 . ?
C01E H01V 0.9800 . ?
C01E H01W 0.9800 . ?
C01F H01X 0.9800 . ?
C01F H01Y 0.9800 . ?
C01F H 0.9800 . ?
C01G H01Z 0.9800 . ?
C01G HA 0.9800 . ?
C01G HB 0.9800 . ?
C01H H01 1.0000 . ?
C01H C01L 1.555(14) . ?
C01H C01M 1.529(14) . ?
C01I H1 0.9800 . ?
C01I HC 0.9800 . ?
C01I HD 0.9800 . ?
C01J H2 0.9800 . ?
C01J HE 0.9800 . ?
C01J HF 0.9800 . ?
C01K H3 0.9800 . ?
C01K HG 0.9800 . ?
C01K HH 0.9800 . ?
C01L H4 0.9800 . ?
C01L HI 0.9800 . ?
C01L HJ 0.9800 . ?
C01M H6 0.9800 . ?
C01M HK 0.9800 . ?
C01M HL 0.9800 . ?
C01N H7 0.9800 . ?
C01N HM 0.9800 . ?
C01N HN 0.9800 . ?
C01O H8 0.9800 . ?
C01O HO 0.9800 . ?
C01O HP 0.9800 . ?
C01P H9 0.9800 . ?
C01P HQ 0.9800 . ?
C01P HR 0.9800 . ?
C01P C0 1.561(12) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C0 1.527(12) . ?
C0 H0 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C7 1.526(7) . ?
C7 H7A 1.0000 . ?
C7 C8 1.530(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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
C00G Fe1 P1 86.24(6) . . ?
C00K Fe1 P1 108.89(6) . . ?
C00K Fe1 C00G 39.01(7) . . ?
C2 Fe1 P1 87.65(7) . . ?
C2 Fe1 C00G 135.30(8) . . ?
C2 Fe1 C00K 159.69(9) . . ?
C2 Fe1 C00N 122.16(9) . . ?
C2 Fe1 C00R 93.32(8) . . ?
C2 Fe1 C00S 99.69(8) . . ?
C1 Fe1 P1 93.11(7) . . ?
C1 Fe1 C00G 129.21(9) . . ?
C1 Fe1 C00K 95.45(9) . . ?
C1 Fe1 C2 95.31(9) . . ?
C1 Fe1 C00N 93.38(9) . . ?
C1 Fe1 C00R 125.53(9) . . ?
C1 Fe1 C00S 159.57(9) . . ?
C00N Fe1 P1 148.66(6) . . ?
C00N Fe1 C00G 66.13(8) . . ?
C00N Fe1 C00K 39.92(8) . . ?
C00R Fe1 P1 140.97(6) . . ?
C00R Fe1 C00G 66.03(8) . . ?
C00R Fe1 C00K 66.43(8) . . ?
C00R Fe1 C00N 39.50(8) . . ?
C00R Fe1 C00S 40.13(8) . . ?
C00S Fe1 P1 101.25(6) . . ?
C00S Fe1 C00G 39.09(7) . . ?
C00S Fe1 C00K 66.27(7) . . ?
C00S Fe1 C00N 66.88(8) . . ?
P3 P4 P2 59.09(2) . . ?
C3 P4 P2 103.20(6) . . ?
C3 P4 P3 100.99(6) . . ?
P4 P2 P1 81.35(2) . . ?
P3 P2 P4 60.38(2) . . ?
P3 P2 P1 60.91(2) . . ?
P2 P1 Fe1 106.42(2) . . ?
P2 P1 P3 58.72(2) . . ?
P3 P1 Fe1 107.24(2) . . ?
P4 P3 P1 81.17(2) . . ?
P2 P3 P4 60.54(2) . . ?
P2 P3 P1 60.38(2) . . ?
N1 Mg1 C3 32.99(6) . . ?
N4 Mg1 N1 124.35(6) . . ?
N4 Mg1 C3 134.88(6) . . ?
N2 Mg1 N1 65.85(6) . . ?
N2 Mg1 N4 130.53(7) . . ?
N2 Mg1 N3 119.48(7) . . ?
N2 Mg1 C3 32.91(6) . . ?
N3 Mg1 N1 125.04(7) . . ?
N3 Mg1 N4 94.24(7) . . ?
N3 Mg1 C3 130.88(7) . . ?
C3 N1 Mg1 88.46(11) . . ?
C3 N1 C00J 124.44(15) . . ?
C00J N1 Mg1 147.00(12) . . ?
C00D N4 Mg1 128.43(11) . . ?
C6 N4 Mg1 114.88(12) . . ?
C6 N4 C00D 115.92(15) . . ?
C3 N2 Mg1 91.03(10) . . ?
C3 N2 C00H 125.13(15) . . ?
C00H N2 Mg1 143.78(12) . . ?
C00V N3 Mg1 124.64(12) . . ?
C4 N3 Mg1 116.24(13) . . ?
C4 N3 C00V 119.09(16) . . ?
C00F C00D N4 120.27(16) . . ?
C00F C00D C00O 119.74(18) . . ?
C00O C00D N4 119.98(17) . . ?
P4 C3 Mg1 176.46(9) . . ?
N1 C3 P4 124.96(13) . . ?
N1 C3 Mg1 58.55(9) . . ?
N2 C3 P4 120.41(12) . . ?
N2 C3 Mg1 56.05(9) . . ?
N2 C3 N1 114.47(15) . . ?
C00D C00F C00T 121.68(17) . . ?
C011 C00F C00D 119.21(18) . . ?
C011 C00F C00T 119.11(18) . . ?
C00K C00G Fe1 69.37(10) . . ?
C00K C00G C010 124.76(18) . . ?
C00S C00G Fe1 68.61(10) . . ?
C00S C00G C00K 108.18(17) . . ?
C00S C00G C010 126.94(18) . . ?
C010 C00G Fe1 130.78(14) . . ?
N2 C00H H00H 108.8 . . ?
N2 C00H C00W 110.16(16) . . ?
N2 C00H C00X 109.29(15) . . ?
C00W C00H H00H 108.8 . . ?
C00X C00H H00H 108.8 . . ?
C00X C00H C00W 110.95(17) . . ?
N4 C6 C5 124.65(17) . . ?
N4 C6 C00U 119.75(18) . . ?
C5 C6 C00U 115.59(17) . . ?
N1 C00J H00J 108.7 . . ?
N1 C00J C012 114.06(16) . . ?
N1 C00J C017 108.36(15) . . ?
C012 C00J H00J 108.7 . . ?
C017 C00J H00J 108.7 . . ?
C017 C00J C012 108.30(16) . . ?
C00G C00K Fe1 71.62(11) . . ?
C00G C00K C00N 108.16(17) . . ?
C00G C00K C014 124.78(18) . . ?
C00N C00K Fe1 69.69(10) . . ?
C00N C00K C014 126.87(18) . . ?
C014 C00K Fe1 128.32(14) . . ?
O2 C2 Fe1 178.87(19) . . ?
O1 C1 Fe1 177.72(19) . . ?
C00K C00N Fe1 70.39(11) . . ?
C00K C00N C016 125.76(19) . . ?
C00R C00N Fe1 69.72(11) . . ?
C00R C00N C00K 107.39(17) . . ?
C00R C00N C016 126.7(2) . . ?
C016 C00N Fe1 128.18(14) . . ?
C00D C00O C01C 121.76(19) . . ?
C013 C00O C00D 118.2(2) . . ?
C013 C00O C01C 120.04(19) . . ?
C00V C00P C018 118.9(5) . . ?
C00V C00P C0 127.2(7) . . ?
C00Y C00P C00V 118.3(2) . . ?
C00Y C00P C018 122.7(5) . . ?
C00Y C00P C0 114.3(7) . . ?
C6 C5 H5 115.0 . . ?
C6 C5 C4 129.97(17) . . ?
C4 C5 H5 115.0 . . ?
C00N C00R Fe1 70.78(11) . . ?
C00N C00R C00S 108.36(17) . . ?
C00N C00R C01E 125.8(2) . . ?
C00S C00R Fe1 70.10(11) . . ?
C00S C00R C01E 125.8(2) . . ?
C01E C00R Fe1 127.76(15) . . ?
C00G C00S Fe1 72.30(10) . . ?
C00G C00S C00R 107.84(17) . . ?
C00G C00S C01A 125.13(19) . . ?
C00R C00S Fe1 69.77(11) . . ?
C00R C00S C01A 126.85(19) . . ?
C01A C00S Fe1 127.31(15) . . ?
C00F C00T H00T 107.3 . . ?
C00F C00T C01F 111.93(18) . . ?
C01F C00T H00T 107.3 . . ?
C01G C00T C00F 111.46(17) . . ?
C01G C00T H00T 107.3 . . ?
C01G C00T C01F 111.28(19) . . ?
C6 C00U H00A 109.5 . . ?
C6 C00U H00B 109.5 . . ?
C6 C00U H00C 109.5 . . ?
H00A C00U H00B 109.5 . . ?
H00A C00U H00C 109.5 . . ?
H00B C00U H00C 109.5 . . ?
C00P C00V N3 119.94(18) . . ?
C00P C00V C01B 120.69(19) . . ?
C01B C00V N3 119.22(19) . . ?
C00H C00W H00D 109.5 . . ?
C00H C00W H00E 109.5 . . ?
C00H C00W H00F 109.5 . . ?
H00D C00W H00E 109.5 . . ?
H00D C00W H00F 109.5 . . ?
H00E C00W H00F 109.5 . . ?
C00H C00X H00G 109.5 . . ?
C00H C00X H00I 109.5 . . ?
C00H C00X H00K 109.5 . . ?
H00G C00X H00I 109.5 . . ?
H00G C00X H00K 109.5 . . ?
H00I C00X H00K 109.5 . . ?
C00P C00Y H00Y 119.4 . . ?
C015 C00Y C00P 121.2(2) . . ?
C015 C00Y H00Y 119.4 . . ?
N3 C4 C5 123.67(18) . . ?
N3 C4 C01J 120.5(2) . . ?
C5 C4 C01J 115.83(19) . . ?
C00G C010 H01A 109.5 . . ?
C00G C010 H01B 109.5 . . ?
C00G C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00F C011 H011 119.4 . . ?
C019 C011 C00F 121.2(2) . . ?
C019 C011 H011 119.4 . . ?
C00J C012 H01D 109.5 . . ?
C00J C012 H01E 109.5 . . ?
C00J C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C00O C013 H013 119.1 . . ?
C019 C013 C00O 121.8(2) . . ?
C019 C013 H013 119.1 . . ?
C00K C014 H01G 109.5 . . ?
C00K C014 H01H 109.5 . . ?
C00K C014 H01I 109.5 . . ?
H01G C014 H01H 109.5 . . ?
H01G C014 H01I 109.5 . . ?
H01H C014 H01I 109.5 . . ?
C00Y C015 H015 119.9 . . ?
C01D C015 C00Y 120.1(2) . . ?
C01D C015 H015 120.0 . . ?
C00N C016 H01J 109.5 . . ?
C00N C016 H01K 109.5 . . ?
C00N C016 H01L 109.5 . . ?
H01J C016 H01K 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 109.5 . . ?
C00J C017 H01M 109.5 . . ?
C00J C017 H01N 109.5 . . ?
C00J C017 H01O 109.5 . . ?
H01M C017 H01N 109.5 . . ?
H01M C017 H01O 109.5 . . ?
H01N C017 H01O 109.5 . . ?
C00P C018 H018 108.8 . . ?
C00P C018 C01O 110.0(5) . . ?
C01N C018 C00P 109.0(7) . . ?
C01N C018 H018 108.8 . . ?
C01N C018 C01O 111.2(6) . . ?
C01O C018 H018 108.8 . . ?
C011 C019 H019 120.3 . . ?
C013 C019 C011 119.4(2) . . ?
C013 C019 H019 120.3 . . ?
C00S C01A H01P 109.5 . . ?
C00S C01A H01Q 109.5 . . ?
C00S C01A H01R 109.5 . . ?
H01P C01A H01Q 109.5 . . ?
H01P C01A H01R 109.5 . . ?
H01Q C01A H01R 109.5 . . ?
C00V C01B C01H 119.0(8) . . ?
C00V C01B C7 123.9(4) . . ?
C01D C01B C00V 118.4(2) . . ?
C01D C01B C01H 121.6(8) . . ?
C01D C01B C7 117.2(4) . . ?
C00O C01C H01S 108.1 . . ?
C00O C01C C01I 109.9(2) . . ?
C00O C01C C01K 113.2(2) . . ?
C01I C01C H01S 108.1 . . ?
C01K C01C H01S 108.1 . . ?
C01K C01C C01I 109.3(2) . . ?
C015 C01D C01B 121.2(2) . . ?
C015 C01D H01T 119.4 . . ?
C01B C01D H01T 119.4 . . ?
C00R C01E H01U 109.5 . . ?
C00R C01E H01V 109.5 . . ?
C00R C01E H01W 109.5 . . ?
H01U C01E H01V 109.5 . . ?
H01U C01E H01W 109.5 . . ?
H01V C01E H01W 109.5 . . ?
C00T C01F H01X 109.5 . . ?
C00T C01F H01Y 109.5 . . ?
C00T C01F H 109.5 . . ?
H01X C01F H01Y 109.5 . . ?
H01X C01F H 109.5 . . ?
H01Y C01F H 109.5 . . ?
C00T C01G H01Z 109.5 . . ?
C00T C01G HA 109.5 . . ?
C00T C01G HB 109.5 . . ?
H01Z C01G HA 109.5 . . ?
H01Z C01G HB 109.5 . . ?
HA C01G HB 109.5 . . ?
C01B C01H H01 109.2 . . ?
C01B C01H C01L 102.8(12) . . ?
C01B C01H C01M 116.5(15) . . ?
C01L C01H H01 109.2 . . ?
C01M C01H H01 109.2 . . ?
C01M C01H C01L 109.6(13) . . ?
C01C C01I H1 109.5 . . ?
C01C C01I HC 109.5 . . ?
C01C C01I HD 109.5 . . ?
H1 C01I HC 109.5 . . ?
H1 C01I HD 109.5 . . ?
HC C01I HD 109.5 . . ?
C4 C01J H2 109.5 . . ?
C4 C01J HE 109.5 . . ?
C4 C01J HF 109.5 . . ?
H2 C01J HE 109.5 . . ?
H2 C01J HF 109.5 . . ?
HE C01J HF 109.5 . . ?
C01C C01K H3 109.5 . . ?
C01C C01K HG 109.5 . . ?
C01C C01K HH 109.5 . . ?
H3 C01K HG 109.5 . . ?
H3 C01K HH 109.5 . . ?
HG C01K HH 109.5 . . ?
C01H C01L H4 109.5 . . ?
C01H C01L HI 109.5 . . ?
C01H C01L HJ 109.5 . . ?
H4 C01L HI 109.5 . . ?
H4 C01L HJ 109.5 . . ?
HI C01L HJ 109.5 . . ?
C01H C01M H6 109.5 . . ?
C01H C01M HK 109.5 . . ?
C01H C01M HL 109.5 . . ?
H6 C01M HK 109.5 . . ?
H6 C01M HL 109.5 . . ?
HK C01M HL 109.5 . . ?
C018 C01N H7 109.5 . . ?
C018 C01N HM 109.5 . . ?
C018 C01N HN 109.5 . . ?
H7 C01N HM 109.5 . . ?
H7 C01N HN 109.5 . . ?
HM C01N HN 109.5 . . ?
C018 C01O H8 109.5 . . ?
C018 C01O HO 109.5 . . ?
C018 C01O HP 109.5 . . ?
H8 C01O HO 109.5 . . ?
H8 C01O HP 109.5 . . ?
HO C01O HP 109.5 . . ?
H9 C01P HQ 109.5 . . ?
H9 C01P HR 109.5 . . ?
HQ C01P HR 109.5 . . ?
C0 C01P H9 109.5 . . ?
C0 C01P HQ 109.5 . . ?
C0 C01P HR 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C0 C9 H9A 109.5 . . ?
C0 C9 H9B 109.5 . . ?
C0 C9 H9C 109.5 . . ?
C00P C0 C01P 113.0(9) . . ?
C00P C0 C9 119.8(10) . . ?
C00P C0 H0 104.8 . . ?
C01P C0 H0 104.8 . . ?
C9 C0 C01P 108.2(9) . . ?
C9 C0 H0 104.8 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
C01B C7 H7A 107.4 . . ?
C10 C7 C01B 112.1(5) . . ?
C10 C7 H7A 107.4 . . ?
C10 C7 C8 110.7(5) . . ?
C8 C7 C01B 111.6(6) . . ?
C8 C7 H7A 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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 C00G C00K C00N 60.40(13) . . . . ?
Fe1 C00G C00K C014 -124.4(2) . . . . ?
Fe1 C00G C00S C00R -61.05(13) . . . . ?
Fe1 C00G C00S C01A 123.6(2) . . . . ?
Fe1 C00K C00N C00R 60.18(13) . . . . ?
Fe1 C00K C00N C016 -123.5(2) . . . . ?
Fe1 C00N C00R C00S 60.29(13) . . . . ?
Fe1 C00N C00R C01E -123.2(2) . . . . ?
Fe1 C00R C00S C00G 62.68(13) . . . . ?
Fe1 C00R C00S C01A -122.1(2) . . . . ?
P2 P4 C3 N1 -58.77(16) . . . . ?
P2 P4 C3 N2 126.16(13) . . . . ?
P3 P4 C3 N1 -119.30(15) . . . . ?
P3 P4 C3 N2 65.63(14) . . . . ?
Mg1 N1 C3 P4 -179.42(12) . . . . ?
Mg1 N1 C3 N2 -4.09(15) . . . . ?
Mg1 N1 C00J C012 119.2(2) . . . . ?
Mg1 N1 C00J C017 -1.5(3) . . . . ?
Mg1 N4 C00D C00F -73.8(2) . . . . ?
Mg1 N4 C00D C00O 107.61(18) . . . . ?
Mg1 N4 C6 C5 -18.6(2) . . . . ?
Mg1 N4 C6 C00U 162.36(14) . . . . ?
Mg1 N2 C3 P4 179.77(10) . . . . ?
Mg1 N2 C3 N1 4.20(16) . . . . ?
Mg1 N2 C00H C00W -61.5(3) . . . . ?
Mg1 N2 C00H C00X 60.6(3) . . . . ?
Mg1 N3 C00V C00P 67.3(2) . . . . ?
Mg1 N3 C00V C01B -108.4(2) . . . . ?
Mg1 N3 C4 C5 16.8(3) . . . . ?
Mg1 N3 C4 C01J -164.8(2) . . . . ?
N4 C00D C00F C00T 8.6(3) . . . . ?
N4 C00D C00F C011 -171.72(16) . . . . ?
N4 C00D C00O C013 171.80(17) . . . . ?
N4 C00D C00O C01C -10.2(3) . . . . ?
N4 C6 C5 C4 -15.7(3) . . . . ?
N3 C00V C01B C01D 176.7(2) . . . . ?
N3 C00V C01B C01H -14.5(13) . . . . ?
N3 C00V C01B C7 5.2(7) . . . . ?
C00D N4 C6 C5 170.55(17) . . . . ?
C00D N4 C6 C00U -8.4(2) . . . . ?
C00D C00F C00T C01F -116.0(2) . . . . ?
C00D C00F C00T C01G 118.6(2) . . . . ?
C00D C00F C011 C019 -1.9(3) . . . . ?
C00D C00O C013 C019 1.8(3) . . . . ?
C00D C00O C01C C01I -121.4(2) . . . . ?
C00D C00O C01C C01K 116.1(3) . . . . ?
C3 N1 C00J C012 -65.9(2) . . . . ?
C3 N1 C00J C017 173.43(17) . . . . ?
C3 N2 C00H C00W 114.8(2) . . . . ?
C3 N2 C00H C00X -123.1(2) . . . . ?
C00F C00D C00O C013 -6.8(3) . . . . ?
C00F C00D C00O C01C 171.23(18) . . . . ?
C00F C011 C019 C013 -3.1(3) . . . . ?
C00G C00K C00N Fe1 -61.62(13) . . . . ?
C00G C00K C00N C00R -1.4(2) . . . . ?
C00G C00K C00N C016 174.87(19) . . . . ?
C00H N2 C3 P4 2.0(2) . . . . ?
C00H N2 C3 Mg1 -177.8(2) . . . . ?
C00H N2 C3 N1 -173.60(16) . . . . ?
C6 N4 C00D C00F 95.5(2) . . . . ?
C6 N4 C00D C00O -83.1(2) . . . . ?
C6 C5 C4 N3 17.0(4) . . . . ?
C6 C5 C4 C01J -161.5(2) . . . . ?
C00J N1 C3 P4 3.3(3) . . . . ?
C00J N1 C3 Mg1 -177.25(19) . . . . ?
C00J N1 C3 N2 178.67(16) . . . . ?
C00K C00G C00S Fe1 58.20(13) . . . . ?
C00K C00G C00S C00R -2.8(2) . . . . ?
C00K C00G C00S C01A -178.19(19) . . . . ?
C00K C00N C00R Fe1 -60.61(13) . . . . ?
C00K C00N C00R C00S -0.3(2) . . . . ?
C00K C00N C00R C01E 176.15(19) . . . . ?
C00N C00R C00S Fe1 -60.72(13) . . . . ?
C00N C00R C00S C00G 2.0(2) . . . . ?
C00N C00R C00S C01A 177.20(19) . . . . ?
C00O C00D C00F C00T -172.82(17) . . . . ?
C00O C00D C00F C011 6.8(3) . . . . ?
C00O C013 C019 C011 3.1(3) . . . . ?
C00P C00V C01B C01D 1.1(3) . . . . ?
C00P C00V C01B C01H 169.9(12) . . . . ?
C00P C00V C01B C7 -170.4(7) . . . . ?
C00P C00Y C015 C01D -0.3(4) . . . . ?
C00S C00G C00K Fe1 -57.74(13) . . . . ?
C00S C00G C00K C00N 2.7(2) . . . . ?
C00S C00G C00K C014 177.88(19) . . . . ?
C00T C00F C011 C019 177.79(19) . . . . ?
C00U C6 C5 C4 163.3(2) . . . . ?
C00V N3 C4 C5 -165.0(2) . . . . ?
C00V N3 C4 C01J 13.4(3) . . . . ?
C00V C00P C00Y C015 1.0(3) . . . . ?
C00V C00P C018 C01N -161.0(5) . . . . ?
C00V C00P C018 C01O 76.8(8) . . . . ?
C00V C00P C0 C01P 106.4(11) . . . . ?
C00V C00P C0 C9 -124.2(12) . . . . ?
C00V C01B C01D C015 -0.4(4) . . . . ?
C00V C01B C01H C01L 117.3(14) . . . . ?
C00V C01B C01H C01M -122.8(13) . . . . ?
C00V C01B C7 C10 -133.4(5) . . . . ?
C00V C01B C7 C8 101.8(8) . . . . ?
C00Y C00P C00V N3 -176.95(18) . . . . ?
C00Y C00P C00V C01B -1.3(3) . . . . ?
C00Y C00P C018 C01N 21.6(8) . . . . ?
C00Y C00P C018 C01O -100.6(7) . . . . ?
C00Y C00P C0 C01P -77.6(11) . . . . ?
C00Y C00P C0 C9 51.8(14) . . . . ?
C00Y C015 C01D C01B 0.0(4) . . . . ?
C4 N3 C00V C00P -110.7(2) . . . . ?
C4 N3 C00V C01B 73.6(3) . . . . ?
C010 C00G C00K Fe1 126.03(19) . . . . ?
C010 C00G C00K C00N -173.57(18) . . . . ?
C010 C00G C00K C014 1.6(3) . . . . ?
C010 C00G C00S Fe1 -125.7(2) . . . . ?
C010 C00G C00S C00R 173.28(19) . . . . ?
C010 C00G C00S C01A -2.1(3) . . . . ?
C011 C00F C00T C01F 64.3(3) . . . . ?
C011 C00F C00T C01G -61.1(2) . . . . ?
C013 C00O C01C C01I 56.6(3) . . . . ?
C013 C00O C01C C01K -65.9(3) . . . . ?
C014 C00K C00N Fe1 123.3(2) . . . . ?
C014 C00K C00N C00R -176.53(19) . . . . ?
C014 C00K C00N C016 -0.2(3) . . . . ?
C016 C00N C00R Fe1 123.1(2) . . . . ?
C016 C00N C00R C00S -176.58(19) . . . . ?
C016 C00N C00R C01E -0.1(3) . . . . ?
C018 C00P C00V N3 5.6(4) . . . . ?
C018 C00P C00V C01B -178.8(4) . . . . ?
C018 C00P C00Y C015 178.3(4) . . . . ?
C01C C00O C013 C019 -176.2(2) . . . . ?
C01D C01B C01H C01L -74.2(14) . . . . ?
C01D C01B C01H C01M 45.6(16) . . . . ?
C01D C01B C7 C10 55.0(7) . . . . ?
C01D C01B C7 C8 -69.8(7) . . . . ?
C01E C00R C00S Fe1 122.8(2) . . . . ?
C01E C00R C00S C00G -174.51(19) . . . . ?
C01E C00R C00S C01A 0.7(3) . . . . ?
C01H C01B C01D C015 -168.9(13) . . . . ?
C0 C00P C00V N3 -1.1(6) . . . . ?
C0 C00P C00V C01B 174.5(6) . . . . ?
C0 C00P C00Y C015 -175.4(5) . . . . ?
C7 C01B C01D C015 171.7(6) . . . . ?

_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 1.267
_oxdiff_exptl_absorpt_empirical_full_min 0.822
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dippmgfpp4_i2_a
_database_code_depnum_ccdc_archive 'CCDC 2529863'
loop_
_audit_author_name
_audit_author_address
'Franziska Gilch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2025-01-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        DippBDIMg(THF)FpP4
_chemical_formula_moiety         'C40 H54 Fe Mg N2 O3 P4, C4 H8 O'
_chemical_formula_sum            'C44 H62 Fe Mg N2 O4 P4'
_chemical_formula_weight         886.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H54 Mg Fe N2 O P4'
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.2780(2)
_cell_length_b                   13.07050(10)
_cell_length_c                   38.5592(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.8370(10)
_cell_angle_gamma                90
_cell_volume                     9207.16(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28165
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      75.1690
_cell_measurement_theta_min      2.3680
_shelx_estimated_absorpt_T_max   0.643
_shelx_estimated_absorpt_T_min   0.406
_exptl_absorpt_coefficient_mu    4.404
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3760
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 0 19 0.0912
3 5 18 0.1097
-4 5 18 0.1143
1 1 -25 0.0162
5 -6 12 0.0988
12 1 -3 0.0980
-11 -4 3 0.0590
4 0 23 0.0839
-2 0 25 0.0878
-6 -1 22 0.0840
0 -7 14 0.0847
-4 8 -1 0.1127

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
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
7.4579 -0.2902 18.9288 0.9657 -0.0248 0.2585
2.8501 5.4965 17.9251 0.8535 -0.0185 -0.5208
-3.6292 5.3514 18.1129 0.5576 0.3888 -0.7335
1.0221 0.8473 -24.8775 -0.7593 -0.6507 -0.0090
5.3571 -6.2191 12.3005 0.5119 0.2170 0.8312
11.6882 1.1890 -3.2951 0.4571 -0.8409 0.2898
-10.5116 -3.8707 2.8808 -0.4785 0.8772 0.0392
3.8158 0.0271 23.4361 0.9547 0.2842 0.0882
-1.5053 -0.0967 24.9292 0.7560 0.6485 -0.0884
-6.1175 -0.7771 21.7422 0.4218 0.8902 -0.1719
-0.0579 -7.0305 13.9672 0.2988 0.6211 0.7245
-4.4848 7.8417 -0.5424 -0.0438 -0.0812 -0.9957

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            42973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.286
_diffrn_reflns_theta_min         3.571
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     62.00 114.00   0.50    0.73    --   79.75  21.00-154.01  104
  2  ω     64.00 126.00   0.50    0.73    --   79.75  22.00-104.31  124
  3  ω     61.00 121.00   0.50    0.73    --   79.75  21.00 -29.58  120
  4  ω     80.00 117.00   0.50    0.73    --   79.75  20.00   9.89   74
  5  ω     72.00 120.00   0.50    0.73    --   79.75  21.00  57.32   96
  6  ω     69.00 101.00   0.50    0.73    --   79.75  19.00 125.60   64
  7  ω     65.00 104.00   0.50    0.73    --   79.75  22.00 160.33   78
  8  ω     88.00 118.00   0.50    0.73    --   79.75   7.00 152.20   60
  9  ω     46.00  81.00   0.50    0.73    --   79.75   7.00 152.20   70
 10  ω     35.00  98.00   0.50    0.73    --   62.92   0.00  60.00  126
 11  ω     41.00  69.00   0.50    0.73    --   79.75  -2.00-116.44   56
 12  ω     72.00 100.00   0.50    0.73    --   79.75  -2.00-116.44   56
 13  ω     40.00  82.00   0.50    0.73    --   79.75  -4.00-178.25   84
 14  ω     25.00  59.00   0.50    0.73    --   62.92 -95.00-150.00   68
 15  ω     32.00  57.00   0.50    0.73    --   62.92-125.00 -90.00   50
 16  ω     64.00  90.00   0.50    0.73    --   62.92-125.00 -90.00   52
 17  ω     25.00  70.00   0.50    0.73    --   62.92 -95.00 -60.00   90
 18  ω   -112.00 -87.00   0.50    0.73    --  -78.25 -82.00 -39.31   50
 19  ω   -111.00 -85.00   0.50    0.73    --  -78.25 -84.00  61.62   52
 20  ω    -94.00 -62.00   0.50    0.73    --  -63.82   0.00 -30.00   64
 21  ω    -54.00 -28.00   0.50    0.73    --  -63.82   0.00 -30.00   52
 22  ω    -61.00 -36.00   0.50    0.73    --  -78.25  56.00 155.67   50
 23  ω    -79.00 -45.00   0.50    0.73    --  -78.25  88.00  82.89   68
 24  ω    -83.00 -36.00   0.50    0.73    --  -63.82 125.00  90.00   94
 25  ω    -97.00 -59.00   0.50    0.73    --  -78.25 122.00  74.33   76
 26  ω    -91.00 -64.00   0.50    0.73    --  -78.25 120.00  91.29   54
 27  ω    -96.00 -49.00   0.50    0.73    --  -78.25 113.00 125.48   94
 28  ω    -77.00 -43.00   0.50    0.73    --  -78.25  97.00  49.48   68
 29  ω    -94.00 -69.00   0.50    0.73    --  -73.68 125.00-120.00   50
 30  ω    -65.00 -39.00   0.50    0.73    --  -73.68 125.00-120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0461160000
_diffrn_orient_matrix_UB_12      0.0230863000
_diffrn_orient_matrix_UB_13      0.0332013000
_diffrn_orient_matrix_UB_21      -0.0612396000
_diffrn_orient_matrix_UB_22      -0.0438424000
_diffrn_orient_matrix_UB_23      0.0221475000
_diffrn_orient_matrix_UB_31      0.0351633000
_diffrn_orient_matrix_UB_32      -0.1069966000
_diffrn_orient_matrix_UB_33      -0.0018371000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8643
_reflns_number_total             9348
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.91a 64-bit (release 29-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         9348
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.064
_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)+(0.0712P)²+10.2929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1227
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C8 \\sim O1A-C3A
 with sigma of 0.02
 O4-C10 \\sim O1A-C5A
 with sigma of 0.02
 C6-C8 \\sim C1A-C3A
 with sigma of 0.02
 C6-C9 \\sim C1A-C4A
 with sigma of 0.02
 C9-C10 \\sim C4A-C5A
 with sigma of 0.02
 O4-C6 \\sim O1A-C1A
 with sigma of 0.04
 O4-C9 \\sim O1A-C4A
 with sigma of 0.04
 C6-C10 \\sim C1A-C5A
 with sigma of 0.04
 C8-C9 \\sim C3A-C4A
 with sigma of 0.04
 C8-C10 \\sim C3A-C5A
 with sigma of 0.04
 C00H-C00N \\sim C00H-C7
 with sigma of 0.02
 C00N-C00S \\sim C7-C00S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C10 \\sim O4 \\sim C8 \\sim C6 \\sim C9 \\sim O1A \\sim C5A \\sim C4A \\sim C1A
\\sim C3A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
4. Others
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(O1A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C1A)=
 Sof(H1AA)=Sof(H1AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=1-FVAR(1)
 Sof(O4)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=FVAR(1)
 Sof(H00C)=Sof(H00D)=Sof(H00K)=Sof(H00L)=Sof(C7)=Sof(H7A)=Sof(H7B)=1-FVAR(2)
 Sof(H00A)=Sof(H00B)=Sof(C00N)=Sof(H00G)=Sof(H00H)=Sof(H00I)=Sof(H00J)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C00M(H00M), C00X(H00X), C00Y(H00Y), C011(H011)
5.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B), C00H(H00C,H00D), C00L(H00E,H00F), C00N(H00G,H00H), C00S(H00I,
 H00J), C00S(H00K,H00L), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B),
 C3A(H3AA,H3AB), C5A(H5AA,H5AB), C1A(H1AA,H1AB), C4A(H4AA,H4AB), C7(H7A,H7B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C00P(H00P), C00R(H00R), C00V(H00V), C00W(H00W), C010(H010),
 C012(H012), C015(H015), C019(H019), C01C(H01V), C01D(H01W), C01F(H01Z)
5.d Idealised Me refined as rotating group:
 C00T(H00N,H00O,H00Q), C00U(H00S,H00T,H00U), C013(H01A,H01B,H01C), C014(H01D,
 H01E,H01F), C016(H01G,H01H,H01I), C017(H01J,H01K,H01L), C018(H01M,H01N,H01O),
 C01A(H01P,H01Q,H01R), C01B(H01S,H01T,H01U), C01E(H01X,H01Y,H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.50548(2) 0.18256(3) 0.29861(2) 0.03201(10) Uani 1 1 d . . . . .
P1 P 0.54131(3) 0.32905(4) 0.33028(2) 0.02888(12) Uani 1 1 d . . . . .
P3 P 0.47174(3) 0.46044(5) 0.31444(2) 0.03631(14) Uani 1 1 d . . . . .
P4 P 0.50935(3) 0.52475(5) 0.36436(2) 0.03897(14) Uani 1 1 d . . . . .
P2 P 0.44902(3) 0.37888(5) 0.36161(2) 0.03786(14) Uani 1 1 d . . . . .
Mg1 Mg 0.64785(3) 0.47004(5) 0.36341(2) 0.02646(15) Uani 1 1 d . . . . .
O3 O 0.69630(7) 0.48941(11) 0.31617(3) 0.0299(3) Uani 1 1 d . . . . .
N1 N 0.72132(9) 0.37657(13) 0.39073(4) 0.0288(3) Uani 1 1 d . . . . .
N2 N 0.68437(9) 0.59957(13) 0.38988(4) 0.0282(3) Uani 1 1 d . . . . .
O1 O 0.35836(9) 0.25933(15) 0.28479(5) 0.0513(4) Uani 1 1 d . . . . .
O2 O 0.56833(11) 0.2810(2) 0.23912(5) 0.0643(6) Uani 1 1 d . . . . .
C00C C 0.63715(11) 0.68563(16) 0.39561(6) 0.0317(4) Uani 1 1 d . . . . .
C5 C 0.75206(11) 0.60477(17) 0.40373(5) 0.0307(4) Uani 1 1 d . . . . .
C3 C 0.78202(10) 0.41527(17) 0.40609(5) 0.0315(4) Uani 1 1 d . . . . .
C4 C 0.79802(10) 0.51995(17) 0.40852(5) 0.0327(4) Uani 1 1 d . . . . .
H4 H 0.847654 0.535737 0.414314 0.039 Uiso 1 1 calc R U . . .
C00G C 0.74846(12) 0.20009(18) 0.37208(6) 0.0382(5) Uani 1 1 d . . . . .
C00H C 0.77384(11) 0.51581(19) 0.31299(5) 0.0353(5) Uani 1 1 d D . . . .
H00A H 0.805302 0.469136 0.327128 0.042 Uiso 0.955(8) 1 calc R U P A 1
H00B H 0.783215 0.587030 0.320660 0.042 Uiso 0.955(8) 1 calc R U P A 1
H00C H 0.804156 0.453251 0.311678 0.042 Uiso 0.045(8) 1 calc R U P A 2
H00D H 0.791456 0.557177 0.333078 0.042 Uiso 0.045(8) 1 calc R U P A 2
C00I C 0.71019(11) 0.26799(17) 0.39310(5) 0.0318(4) Uani 1 1 d . . . . .
C00J C 0.65941(12) 0.23105(19) 0.41701(5) 0.0364(5) Uani 1 1 d . . . . .
C00K C 0.62178(12) 0.75765(17) 0.36937(6) 0.0371(5) Uani 1 1 d . . . . .
C00L C 0.66090(11) 0.4885(2) 0.28177(5) 0.0360(5) Uani 1 1 d . . . . .
H00E H 0.615328 0.529432 0.281533 0.043 Uiso 1 1 calc R U . . .
H00F H 0.648745 0.417635 0.274556 0.043 Uiso 1 1 calc R U . . .
C00M C 0.61759(13) 0.3037(2) 0.43960(6) 0.0415(5) Uani 1 1 d . . . . .
H00M H 0.612039 0.369690 0.426637 0.050 Uiso 1 1 calc R U . . .
C00N C 0.78843(12) 0.5038(2) 0.27478(6) 0.0375(8) Uani 0.955(8) 1 d D . P A 1
H00G H 0.800951 0.432155 0.269057 0.045 Uiso 0.955(8) 1 calc R U P A 1
H00H H 0.828416 0.549417 0.267588 0.045 Uiso 0.955(8) 1 calc R U P A 1
C00O C 0.60314(12) 0.69462(19) 0.42771(6) 0.0385(5) Uani 1 1 d . . . . .
C00P C 0.57570(14) 0.83964(19) 0.37619(7) 0.0465(6) Uani 1 1 d . . . . .
H00P H 0.565570 0.888922 0.358572 0.056 Uiso 1 1 calc R U . . .
C1 C 0.41761(12) 0.23204(19) 0.29066(6) 0.0380(5) Uani 1 1 d . . . . .
C00R C 0.65090(14) 0.1257(2) 0.42046(6) 0.0457(6) Uani 1 1 d . . . . .
H00R H 0.617641 0.099890 0.436747 0.055 Uiso 1 1 calc R U . . .
C00S C 0.71575(12) 0.5348(2) 0.25802(6) 0.0419(5) Uani 1 1 d D . . . .
H00I H 0.710779 0.610202 0.257051 0.050 Uiso 0.955(8) 1 calc R U P A 1
H00J H 0.710012 0.506733 0.234243 0.050 Uiso 0.955(8) 1 calc R U P A 1
H00K H 0.734076 0.482005 0.242074 0.050 Uiso 0.045(8) 1 calc R U P A 2
H00L H 0.692399 0.589908 0.243946 0.050 Uiso 0.045(8) 1 calc R U P A 2
C00T C 0.78266(12) 0.70595(19) 0.41665(6) 0.0407(5) Uani 1 1 d . . . . .
H00N H 0.770287 0.759764 0.399762 0.061 Uiso 1 1 calc R U . . .
H00O H 0.835989 0.700791 0.419574 0.061 Uiso 1 1 calc R U . . .
H00Q H 0.761507 0.722794 0.438975 0.061 Uiso 1 1 calc R U . . .
C00U C 0.83942(12) 0.3461(2) 0.42291(6) 0.0419(5) Uani 1 1 d . . . . .
H00S H 0.815988 0.283692 0.431262 0.063 Uiso 1 1 calc R U . . .
H00T H 0.863507 0.381767 0.442495 0.063 Uiso 1 1 calc R U . . .
H00U H 0.875885 0.327960 0.405866 0.063 Uiso 1 1 calc R U . . .
C00V C 0.73744(14) 0.0946(2) 0.37661(7) 0.0474(6) Uani 1 1 d . . . . .
H00V H 0.763375 0.047619 0.362783 0.057 Uiso 1 1 calc R U . . .
C00W C 0.54459(14) 0.8504(2) 0.40806(8) 0.0507(6) Uani 1 1 d . . . . .
H00W H 0.514287 0.907676 0.412534 0.061 Uiso 1 1 calc R U . . .
C00X C 0.65406(15) 0.74851(19) 0.33369(6) 0.0462(6) Uani 1 1 d . . . . .
H00X H 0.681308 0.682271 0.332766 0.055 Uiso 1 1 calc R U . . .
C00Y C 0.80025(13) 0.2367(2) 0.34486(7) 0.0444(5) Uani 1 1 d . . . . .
H00Y H 0.809496 0.311132 0.349153 0.053 Uiso 1 1 calc R U . . .
C2 C 0.54343(12) 0.2418(2) 0.26261(6) 0.0417(5) Uani 1 1 d . . . . .
C010 C 0.55752(14) 0.7785(2) 0.43318(7) 0.0483(6) Uani 1 1 d . . . . .
H010 H 0.534940 0.785563 0.454896 0.058 Uiso 1 1 calc R U . . .
C011 C 0.61216(14) 0.6138(2) 0.45572(6) 0.0478(6) Uani 1 1 d . . . . .
H011 H 0.647351 0.561067 0.447559 0.057 Uiso 1 1 calc R U . . .
C012 C 0.68997(15) 0.0578(2) 0.40061(7) 0.0497(6) Uani 1 1 d . . . . .
H012 H 0.684002 -0.013836 0.403550 0.060 Uiso 1 1 calc R U . . .
C013 C 0.66163(17) 0.3264(3) 0.47328(7) 0.0572(7) Uani 1 1 d . . . . .
H01A H 0.669750 0.262631 0.486213 0.086 Uiso 1 1 calc R U . . .
H01B H 0.634356 0.374508 0.487454 0.086 Uiso 1 1 calc R U . . .
H01C H 0.708921 0.356486 0.467678 0.086 Uiso 1 1 calc R U . . .
C014 C 0.54057(15) 0.2660(3) 0.44755(8) 0.0582(7) Uani 1 1 d . . . . .
H01D H 0.514896 0.245984 0.425899 0.087 Uiso 1 1 calc R U . . .
H01E H 0.513412 0.320881 0.458701 0.087 Uiso 1 1 calc R U . . .
H01F H 0.544150 0.206829 0.463143 0.087 Uiso 1 1 calc R U . . .
C015 C 0.47049(17) 0.0294(2) 0.30263(8) 0.0542(7) Uani 1 1 d . . . . .
H015 H 0.426379 0.002558 0.292606 0.065 Uiso 1 1 calc R U . . .
C016 C 0.59338(19) 0.7461(2) 0.30564(7) 0.0617(8) Uani 1 1 d . . . . .
H01G H 0.559136 0.690638 0.310531 0.093 Uiso 1 1 calc R U . . .
H01H H 0.614779 0.734562 0.282989 0.093 Uiso 1 1 calc R U . . .
H01I H 0.567211 0.811553 0.305365 0.093 Uiso 1 1 calc R U . . .
C017 C 0.76513(16) 0.2268(2) 0.30869(7) 0.0534(6) Uani 1 1 d . . . . .
H01J H 0.757627 0.154253 0.303181 0.080 Uiso 1 1 calc R U . . .
H01K H 0.797303 0.257424 0.291695 0.080 Uiso 1 1 calc R U . . .
H01L H 0.717864 0.262213 0.307906 0.080 Uiso 1 1 calc R U . . .
C018 C 0.70790(17) 0.8347(2) 0.32682(8) 0.0608(8) Uani 1 1 d . . . . .
H01M H 0.682149 0.900463 0.327081 0.091 Uiso 1 1 calc R U . . .
H01N H 0.729287 0.824562 0.304095 0.091 Uiso 1 1 calc R U . . .
H01O H 0.746875 0.834536 0.344880 0.091 Uiso 1 1 calc R U . . .
C019 C 0.5531(2) 0.1018(2) 0.34042(9) 0.0779(12) Uani 1 1 d . . . . .
H019 H 0.575602 0.132326 0.360415 0.093 Uiso 1 1 calc R U . . .
C01A C 0.87478(16) 0.1821(3) 0.34679(9) 0.0660(9) Uani 1 1 d . . . . .
H01P H 0.896316 0.188570 0.370286 0.099 Uiso 1 1 calc R U . . .
H01Q H 0.907513 0.213284 0.330154 0.099 Uiso 1 1 calc R U . . .
H01R H 0.867998 0.109501 0.341147 0.099 Uiso 1 1 calc R U . . .
C01B C 0.53894(16) 0.5612(3) 0.46154(8) 0.0597(7) Uani 1 1 d . . . . .
H01S H 0.545939 0.505944 0.478502 0.089 Uiso 1 1 calc R U . . .
H01T H 0.519822 0.532768 0.439547 0.089 Uiso 1 1 calc R U . . .
H01U H 0.504089 0.611167 0.470303 0.089 Uiso 1 1 calc R U . . .
C01C C 0.53696(18) 0.0309(2) 0.28739(9) 0.0591(7) Uani 1 1 d . . . . .
H01V H 0.546743 0.005569 0.264921 0.071 Uiso 1 1 calc R U . . .
C01D C 0.4786(2) 0.0751(2) 0.33620(8) 0.0681(9) Uani 1 1 d . . . . .
H01W H 0.441285 0.085370 0.352434 0.082 Uiso 1 1 calc R U . . .
C01E C 0.64230(19) 0.6574(3) 0.49007(8) 0.0742(10) Uani 1 1 d . . . . .
H01X H 0.607481 0.707036 0.499061 0.111 Uiso 1 1 calc R U . . .
H01Y H 0.689187 0.691348 0.486313 0.111 Uiso 1 1 calc R U . . .
H H 0.649565 0.601757 0.506874 0.111 Uiso 1 1 calc R U . . .
C01F C 0.58775(18) 0.0755(2) 0.31018(11) 0.0712(10) Uani 1 1 d . . . . .
H01Z H 0.638015 0.086384 0.305816 0.085 Uiso 1 1 calc R U . . .
O4 O 0.5851(5) 0.0621(8) 0.5202(3) 0.150(3) Uani 0.568(6) 1 d D U P B 1
C6 C 0.6233(8) -0.0641(12) 0.5575(4) 0.138(5) Uani 0.568(6) 1 d D U P B 1
H6A H 0.611772 -0.136488 0.562597 0.166 Uiso 0.568(6) 1 calc R U P B 1
H6B H 0.640345 -0.030388 0.579277 0.166 Uiso 0.568(6) 1 calc R U P B 1
C8 C 0.5629(5) -0.0152(7) 0.5437(3) 0.107(3) Uani 0.568(6) 1 d D U P B 1
H8A H 0.534829 0.016089 0.562518 0.128 Uiso 0.568(6) 1 calc R U P B 1
H8B H 0.530758 -0.065083 0.531314 0.128 Uiso 0.568(6) 1 calc R U P B 1
C9 C 0.6812(5) -0.0573(6) 0.5304(3) 0.102(3) Uani 0.568(6) 1 d D U P B 1
H9A H 0.730727 -0.065773 0.541167 0.122 Uiso 0.568(6) 1 calc R U P B 1
H9B H 0.673423 -0.110517 0.512400 0.122 Uiso 0.568(6) 1 calc R U P B 1
C10 C 0.6730(6) 0.0351(11) 0.5170(4) 0.162(5) Uani 0.568(6) 1 d D U P B 1
H10A H 0.687120 0.035783 0.492452 0.194 Uiso 0.568(6) 1 calc R U P B 1
H10B H 0.703550 0.085383 0.530116 0.194 Uiso 0.568(6) 1 calc R U P B 1
C3A C 0.6182(11) -0.0176(10) 0.5599(4) 0.116(5) Uani 0.432(6) 1 d D U P B 2
H3AA H 0.659445 -0.034922 0.576073 0.139 Uiso 0.432(6) 1 calc R U P B 2
H3AB H 0.572716 -0.015123 0.573132 0.139 Uiso 0.432(6) 1 calc R U P B 2
O1A O 0.6309(6) 0.0797(6) 0.5438(2) 0.109(3) Uani 0.432(6) 1 d D U P B 2
C5A C 0.6148(13) 0.0546(13) 0.5042(3) 0.142(6) Uani 0.432(6) 1 d D U P B 2
H5AA H 0.572535 0.095295 0.495262 0.170 Uiso 0.432(6) 1 calc R U P B 2
H5AB H 0.657876 0.071966 0.490417 0.170 Uiso 0.432(6) 1 calc R U P B 2
C1A C 0.6118(10) -0.0907(9) 0.5337(4) 0.128(5) Uani 0.432(6) 1 d D U P B 2
H1AA H 0.569886 -0.136500 0.537865 0.154 Uiso 0.432(6) 1 calc R U P B 2
H1AB H 0.656839 -0.132715 0.533213 0.154 Uiso 0.432(6) 1 calc R U P B 2
C4A C 0.6009(9) -0.0391(9) 0.5016(3) 0.122(4) Uani 0.432(6) 1 d D U P B 2
H4AA H 0.632828 -0.069977 0.484172 0.146 Uiso 0.432(6) 1 calc R U P B 2
H4AB H 0.549464 -0.048164 0.493360 0.146 Uiso 0.432(6) 1 calc R U P B 2
C7 C 0.7773(19) 0.577(3) 0.2796(6) 0.047(18) Uani 0.045(8) 1 d D . P A 2
H7A H 0.770385 0.651043 0.284000 0.056 Uiso 0.045(8) 1 calc R U P A 2
H7B H 0.824656 0.566750 0.268336 0.056 Uiso 0.045(8) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.3527(6) . ?
Fe1 C1 1.749(2) . ?
Fe1 C2 1.752(2) . ?
Fe1 C015 2.109(3) . ?
Fe1 C019 2.093(3) . ?
Fe1 C01C 2.113(3) . ?
Fe1 C01D 2.089(3) . ?
Fe1 C01F 2.091(3) . ?
P1 P3 2.2112(8) . ?
P1 P2 2.2044(7) . ?
P1 Mg1 2.9427(8) . ?
P3 P4 2.1909(8) . ?
P3 P2 2.1598(8) . ?
P4 P2 2.2034(8) . ?
P4 Mg1 2.6320(8) . ?
Mg1 O3 2.0660(14) . ?
Mg1 N1 2.0774(18) . ?
Mg1 N2 2.0761(18) . ?
O3 C00H 1.468(2) . ?
O3 C00L 1.457(2) . ?
N1 C3 1.340(3) . ?
N1 C00I 1.437(3) . ?
N2 C00C 1.439(3) . ?
N2 C5 1.334(3) . ?
O1 C1 1.156(3) . ?
O2 C2 1.147(3) . ?
C00C C00K 1.404(3) . ?
C00C C00O 1.407(3) . ?
C5 C4 1.400(3) . ?
C5 C00T 1.514(3) . ?
C3 C4 1.402(3) . ?
C3 C00U 1.515(3) . ?
C4 H4 0.9500 . ?
C00G C00I 1.404(3) . ?
C00G C00V 1.405(3) . ?
C00G C00Y 1.514(3) . ?
C00H H00A 0.9900 . ?
C00H H00B 0.9900 . ?
C00H H00C 0.9900 . ?
C00H H00D 0.9900 . ?
C00H C00N 1.514(3) . ?
C00H C7 1.52(2) . ?
C00I C00J 1.414(3) . ?
C00J C00M 1.513(3) . ?
C00J C00R 1.392(4) . ?
C00K C00P 1.393(3) . ?
C00K C00X 1.519(3) . ?
C00L H00E 0.9900 . ?
C00L H00F 0.9900 . ?
C00L C00S 1.507(3) . ?
C00M H00M 1.0000 . ?
C00M C013 1.535(3) . ?
C00M C014 1.532(3) . ?
C00N H00G 0.9900 . ?
C00N H00H 0.9900 . ?
C00N C00S 1.514(3) . ?
C00O C010 1.397(3) . ?
C00O C011 1.517(4) . ?
C00P H00P 0.9500 . ?
C00P C00W 1.378(4) . ?
C00R H00R 0.9500 . ?
C00R C012 1.385(4) . ?
C00S H00I 0.9900 . ?
C00S H00J 0.9900 . ?
C00S H00K 0.9900 . ?
C00S H00L 0.9900 . ?
C00S C7 1.48(2) . ?
C00T H00N 0.9800 . ?
C00T H00O 0.9800 . ?
C00T H00Q 0.9800 . ?
C00U H00S 0.9800 . ?
C00U H00T 0.9800 . ?
C00U H00U 0.9800 . ?
C00V H00V 0.9500 . ?
C00V C012 1.375(4) . ?
C00W H00W 0.9500 . ?
C00W C010 1.365(4) . ?
C00X H00X 1.0000 . ?
C00X C016 1.525(4) . ?
C00X C018 1.525(4) . ?
C00Y H00Y 1.0000 . ?
C00Y C017 1.522(4) . ?
C00Y C01A 1.538(3) . ?
C010 H010 0.9500 . ?
C011 H011 1.0000 . ?
C011 C01B 1.527(4) . ?
C011 C01E 1.529(4) . ?
C012 H012 0.9500 . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C015 H015 0.9500 . ?
C015 C01C 1.367(5) . ?
C015 C01D 1.429(4) . ?
C016 H01G 0.9800 . ?
C016 H01H 0.9800 . ?
C016 H01I 0.9800 . ?
C017 H01J 0.9800 . ?
C017 H01K 0.9800 . ?
C017 H01L 0.9800 . ?
C018 H01M 0.9800 . ?
C018 H01N 0.9800 . ?
C018 H01O 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01D 1.410(5) . ?
C019 C01F 1.387(5) . ?
C01A H01P 0.9800 . ?
C01A H01Q 0.9800 . ?
C01A H01R 0.9800 . ?
C01B H01S 0.9800 . ?
C01B H01T 0.9800 . ?
C01B H01U 0.9800 . ?
C01C H01V 0.9500 . ?
C01C C01F 1.386(5) . ?
C01D H01W 0.9500 . ?
C01E H01X 0.9800 . ?
C01E H01Y 0.9800 . ?
C01E H 0.9800 . ?
C01F H01Z 0.9500 . ?
O4 C8 1.424(12) . ?
O4 C10 1.653(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C8 1.368(12) . ?
C6 C9 1.513(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.321(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A O1A 1.437(14) . ?
C3A C1A 1.393(15) . ?
O1A C5A 1.579(13) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C4A 1.255(16) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C4A 1.416(16) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?

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
C1 Fe1 P1 91.65(8) . . ?
C1 Fe1 C2 94.72(11) . . ?
C1 Fe1 C015 94.87(11) . . ?
C1 Fe1 C019 132.71(16) . . ?
C1 Fe1 C01C 124.44(12) . . ?
C1 Fe1 C01D 97.78(13) . . ?
C1 Fe1 C01F 159.15(12) . . ?
C2 Fe1 P1 86.60(8) . . ?
C2 Fe1 C015 127.34(12) . . ?
C2 Fe1 C019 131.89(16) . . ?
C2 Fe1 C01C 97.77(12) . . ?
C2 Fe1 C01D 162.77(13) . . ?
C2 Fe1 C01F 99.47(14) . . ?
C015 Fe1 P1 144.54(9) . . ?
C015 Fe1 C01C 37.78(13) . . ?
C019 Fe1 P1 84.76(8) . . ?
C019 Fe1 C015 65.43(11) . . ?
C019 Fe1 C01C 64.86(13) . . ?
C01C Fe1 P1 142.82(9) . . ?
C01D Fe1 P1 104.77(10) . . ?
C01D Fe1 C015 39.80(13) . . ?
C01D Fe1 C019 39.42(15) . . ?
C01D Fe1 C01C 65.33(13) . . ?
C01D Fe1 C01F 65.51(15) . . ?
C01F Fe1 P1 104.31(10) . . ?
C01F Fe1 C015 64.35(12) . . ?
C01F Fe1 C019 38.72(15) . . ?
C01F Fe1 C01C 38.51(13) . . ?
Fe1 P1 Mg1 154.73(3) . . ?
P3 P1 Fe1 109.91(3) . . ?
P3 P1 Mg1 90.02(3) . . ?
P2 P1 Fe1 108.64(3) . . ?
P2 P1 P3 58.57(3) . . ?
P2 P1 Mg1 94.85(3) . . ?
P4 P3 P1 83.91(3) . . ?
P2 P3 P1 60.56(2) . . ?
P2 P3 P4 60.85(3) . . ?
P3 P4 P2 58.88(3) . . ?
P3 P4 Mg1 99.11(3) . . ?
P2 P4 Mg1 104.14(3) . . ?
P3 P2 P1 60.87(2) . . ?
P3 P2 P4 60.27(3) . . ?
P4 P2 P1 83.77(3) . . ?
P4 Mg1 P1 63.44(2) . . ?
O3 Mg1 P1 89.45(4) . . ?
O3 Mg1 P4 114.75(5) . . ?
O3 Mg1 N1 103.35(6) . . ?
O3 Mg1 N2 101.15(6) . . ?
N1 Mg1 P1 105.06(5) . . ?
N1 Mg1 P4 139.38(5) . . ?
N2 Mg1 P1 157.21(5) . . ?
N2 Mg1 P4 93.77(5) . . ?
N2 Mg1 N1 92.16(7) . . ?
C00H O3 Mg1 123.02(11) . . ?
C00L O3 Mg1 127.67(11) . . ?
C00L O3 C00H 109.12(14) . . ?
C3 N1 Mg1 120.98(15) . . ?
C3 N1 C00I 117.49(17) . . ?
C00I N1 Mg1 121.51(12) . . ?
C00C N2 Mg1 121.87(12) . . ?
C5 N2 Mg1 121.20(14) . . ?
C5 N2 C00C 116.87(17) . . ?
C00K C00C N2 121.37(18) . . ?
C00K C00C C00O 119.6(2) . . ?
C00O C00C N2 118.96(19) . . ?
N2 C5 C4 123.90(19) . . ?
N2 C5 C00T 120.30(19) . . ?
C4 C5 C00T 115.76(18) . . ?
N1 C3 C4 124.49(19) . . ?
N1 C3 C00U 121.1(2) . . ?
C4 C3 C00U 114.45(18) . . ?
C5 C4 C3 129.89(18) . . ?
C5 C4 H4 115.1 . . ?
C3 C4 H4 115.1 . . ?
C00I C00G C00V 118.2(2) . . ?
C00I C00G C00Y 122.3(2) . . ?
C00V C00G C00Y 119.5(2) . . ?
O3 C00H H00A 110.8 . . ?
O3 C00H H00B 110.8 . . ?
O3 C00H H00C 110.7 . . ?
O3 C00H H00D 110.7 . . ?
O3 C00H C00N 104.94(16) . . ?
O3 C00H C7 105.2(11) . . ?
H00A C00H H00B 108.8 . . ?
H00C C00H H00D 108.8 . . ?
C00N C00H H00A 110.8 . . ?
C00N C00H H00B 110.8 . . ?
C7 C00H H00C 110.7 . . ?
C7 C00H H00D 110.7 . . ?
C00G C00I N1 120.91(18) . . ?
C00G C00I C00J 120.7(2) . . ?
C00J C00I N1 118.42(19) . . ?
C00I C00J C00M 121.0(2) . . ?
C00R C00J C00I 118.5(2) . . ?
C00R C00J C00M 120.4(2) . . ?
C00C C00K C00X 121.7(2) . . ?
C00P C00K C00C 119.2(2) . . ?
C00P C00K C00X 119.1(2) . . ?
O3 C00L H00E 110.7 . . ?
O3 C00L H00F 110.7 . . ?
O3 C00L C00S 105.39(16) . . ?
H00E C00L H00F 108.8 . . ?
C00S C00L H00E 110.7 . . ?
C00S C00L H00F 110.7 . . ?
C00J C00M H00M 107.4 . . ?
C00J C00M C013 110.3(2) . . ?
C00J C00M C014 113.4(2) . . ?
C013 C00M H00M 107.4 . . ?
C014 C00M H00M 107.4 . . ?
C014 C00M C013 110.7(2) . . ?
C00H C00N H00G 111.4 . . ?
C00H C00N H00H 111.4 . . ?
C00H C00N C00S 102.00(18) . . ?
H00G C00N H00H 109.2 . . ?
C00S C00N H00G 111.4 . . ?
C00S C00N H00H 111.4 . . ?
C00C C00O C011 121.8(2) . . ?
C010 C00O C00C 118.7(2) . . ?
C010 C00O C011 119.4(2) . . ?
C00K C00P H00P 119.5 . . ?
C00W C00P C00K 121.1(2) . . ?
C00W C00P H00P 119.5 . . ?
O1 C1 Fe1 176.2(2) . . ?
C00J C00R H00R 119.3 . . ?
C012 C00R C00J 121.3(2) . . ?
C012 C00R H00R 119.3 . . ?
C00L C00S C00N 102.98(18) . . ?
C00L C00S H00I 111.2 . . ?
C00L C00S H00J 111.2 . . ?
C00L C00S H00K 110.0 . . ?
C00L C00S H00L 110.0 . . ?
C00N C00S H00I 111.2 . . ?
C00N C00S H00J 111.2 . . ?
H00I C00S H00J 109.1 . . ?
H00K C00S H00L 108.4 . . ?
C7 C00S C00L 108.4(10) . . ?
C7 C00S H00K 110.0 . . ?
C7 C00S H00L 110.0 . . ?
C5 C00T H00N 109.5 . . ?
C5 C00T H00O 109.5 . . ?
C5 C00T H00Q 109.5 . . ?
H00N C00T H00O 109.5 . . ?
H00N C00T H00Q 109.5 . . ?
H00O C00T H00Q 109.5 . . ?
C3 C00U H00S 109.5 . . ?
C3 C00U H00T 109.5 . . ?
C3 C00U H00U 109.5 . . ?
H00S C00U H00T 109.5 . . ?
H00S C00U H00U 109.5 . . ?
H00T C00U H00U 109.5 . . ?
C00G C00V H00V 119.2 . . ?
C012 C00V C00G 121.5(3) . . ?
C012 C00V H00V 119.2 . . ?
C00P C00W H00W 120.2 . . ?
C010 C00W C00P 119.7(2) . . ?
C010 C00W H00W 120.2 . . ?
C00K C00X H00X 108.0 . . ?
C00K C00X C016 110.4(2) . . ?
C00K C00X C018 111.8(2) . . ?
C016 C00X H00X 108.0 . . ?
C016 C00X C018 110.5(2) . . ?
C018 C00X H00X 108.0 . . ?
C00G C00Y H00Y 107.4 . . ?
C00G C00Y C017 110.7(2) . . ?
C00G C00Y C01A 113.1(2) . . ?
C017 C00Y H00Y 107.4 . . ?
C017 C00Y C01A 110.6(2) . . ?
C01A C00Y H00Y 107.4 . . ?
O2 C2 Fe1 179.7(3) . . ?
C00O C010 H010 119.2 . . ?
C00W C010 C00O 121.6(2) . . ?
C00W C010 H010 119.2 . . ?
C00O C011 H011 108.2 . . ?
C00O C011 C01B 110.0(2) . . ?
C00O C011 C01E 112.6(3) . . ?
C01B C011 H011 108.2 . . ?
C01B C011 C01E 109.5(2) . . ?
C01E C011 H011 108.2 . . ?
C00R C012 H012 120.2 . . ?
C00V C012 C00R 119.7(2) . . ?
C00V C012 H012 120.2 . . ?
C00M C013 H01A 109.5 . . ?
C00M C013 H01B 109.5 . . ?
C00M C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00M C014 H01D 109.5 . . ?
C00M C014 H01E 109.5 . . ?
C00M C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
Fe1 C015 H015 125.2 . . ?
C01C C015 Fe1 71.27(16) . . ?
C01C C015 H015 125.8 . . ?
C01C C015 C01D 108.4(3) . . ?
C01D C015 Fe1 69.34(16) . . ?
C01D C015 H015 125.8 . . ?
C00X C016 H01G 109.5 . . ?
C00X C016 H01H 109.5 . . ?
C00X C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C00Y C017 H01J 109.5 . . ?
C00Y C017 H01K 109.5 . . ?
C00Y C017 H01L 109.5 . . ?
H01J C017 H01K 109.5 . . ?
H01J C017 H01L 109.5 . . ?
H01K C017 H01L 109.5 . . ?
C00X C018 H01M 109.5 . . ?
C00X C018 H01N 109.5 . . ?
C00X C018 H01O 109.5 . . ?
H01M C018 H01N 109.5 . . ?
H01M C018 H01O 109.5 . . ?
H01N C018 H01O 109.5 . . ?
Fe1 C019 H019 124.9 . . ?
C01D C019 Fe1 70.11(16) . . ?
C01D C019 H019 126.1 . . ?
C01F C019 Fe1 70.57(18) . . ?
C01F C019 H019 126.1 . . ?
C01F C019 C01D 107.9(3) . . ?
C00Y C01A H01P 109.5 . . ?
C00Y C01A H01Q 109.5 . . ?
C00Y C01A H01R 109.5 . . ?
H01P C01A H01Q 109.5 . . ?
H01P C01A H01R 109.5 . . ?
H01Q C01A H01R 109.5 . . ?
C011 C01B H01S 109.5 . . ?
C011 C01B H01T 109.5 . . ?
C011 C01B H01U 109.5 . . ?
H01S C01B H01T 109.5 . . ?
H01S C01B H01U 109.5 . . ?
H01T C01B H01U 109.5 . . ?
Fe1 C01C H01V 125.0 . . ?
C015 C01C Fe1 70.96(16) . . ?
C015 C01C H01V 125.7 . . ?
C015 C01C C01F 108.7(3) . . ?
C01F C01C Fe1 69.92(17) . . ?
C01F C01C H01V 125.7 . . ?
Fe1 C01D H01W 123.5 . . ?
C015 C01D Fe1 70.86(16) . . ?
C015 C01D H01W 126.9 . . ?
C019 C01D Fe1 70.47(17) . . ?
C019 C01D C015 106.2(3) . . ?
C019 C01D H01W 126.9 . . ?
C011 C01E H01X 109.5 . . ?
C011 C01E H01Y 109.5 . . ?
C011 C01E H 109.5 . . ?
H01X C01E H01Y 109.5 . . ?
H01X C01E H 109.5 . . ?
H01Y C01E H 109.5 . . ?
Fe1 C01F H01Z 123.7 . . ?
C019 C01F Fe1 70.71(17) . . ?
C019 C01F H01Z 125.6 . . ?
C01C C01F Fe1 71.58(17) . . ?
C01C C01F C019 108.8(3) . . ?
C01C C01F H01Z 125.6 . . ?
C8 O4 C10 101.2(7) . . ?
H6A C6 H6B 108.7 . . ?
C8 C6 H6A 110.5 . . ?
C8 C6 H6B 110.5 . . ?
C8 C6 C9 106.1(10) . . ?
C9 C6 H6A 110.5 . . ?
C9 C6 H6B 110.5 . . ?
O4 C8 H8A 109.8 . . ?
O4 C8 H8B 109.8 . . ?
C6 C8 O4 109.6(10) . . ?
C6 C8 H8A 109.8 . . ?
C6 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C6 C9 H9A 110.8 . . ?
C6 C9 H9B 110.8 . . ?
H9A C9 H9B 108.9 . . ?
C10 C9 C6 104.5(9) . . ?
C10 C9 H9A 110.8 . . ?
C10 C9 H9B 110.8 . . ?
O4 C10 H10A 110.7 . . ?
O4 C10 H10B 110.7 . . ?
C9 C10 O4 105.3(9) . . ?
C9 C10 H10A 110.7 . . ?
C9 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
H3AA C3A H3AB 108.5 . . ?
O1A C3A H3AA 110.2 . . ?
O1A C3A H3AB 110.2 . . ?
C1A C3A H3AA 110.2 . . ?
C1A C3A H3AB 110.2 . . ?
C1A C3A O1A 107.7(11) . . ?
C3A O1A C5A 101.9(9) . . ?
O1A C5A H5AA 110.1 . . ?
O1A C5A H5AB 110.1 . . ?
H5AA C5A H5AB 108.4 . . ?
C4A C5A O1A 108.0(10) . . ?
C4A C5A H5AA 110.1 . . ?
C4A C5A H5AB 110.1 . . ?
C3A C1A H1AA 110.1 . . ?
C3A C1A H1AB 110.1 . . ?
C3A C1A C4A 108.2(11) . . ?
H1AA C1A H1AB 108.4 . . ?
C4A C1A H1AA 110.1 . . ?
C4A C1A H1AB 110.1 . . ?
C5A C4A C1A 111.9(11) . . ?
C5A C4A H4AA 109.2 . . ?
C5A C4A H4AB 109.2 . . ?
C1A C4A H4AA 109.2 . . ?
C1A C4A H4AB 109.2 . . ?
H4AA C4A H4AB 107.9 . . ?
C00H C7 H7A 111.1 . . ?
C00H C7 H7B 111.1 . . ?
C00S C7 C00H 103.1(13) . . ?
C00S C7 H7A 111.1 . . ?
C00S C7 H7B 111.1 . . ?
H7A C7 H7B 109.1 . . ?

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 C015 C01C C01F 60.0(2) . . . . ?
Fe1 C015 C01D C019 -61.99(19) . . . . ?
Fe1 C019 C01D C015 62.25(19) . . . . ?
Fe1 C019 C01F C01C -61.8(2) . . . . ?
Fe1 C01C C01F C019 61.2(2) . . . . ?
Mg1 O3 C00H C00N 170.29(15) . . . . ?
Mg1 O3 C00H C7 -149.8(17) . . . . ?
Mg1 O3 C00L C00S 164.48(15) . . . . ?
Mg1 N1 C3 C4 7.0(3) . . . . ?
Mg1 N1 C3 C00U -173.77(15) . . . . ?
Mg1 N1 C00I C00G 100.7(2) . . . . ?
Mg1 N1 C00I C00J -78.9(2) . . . . ?
Mg1 N2 C00C C00K -79.2(2) . . . . ?
Mg1 N2 C00C C00O 97.8(2) . . . . ?
Mg1 N2 C5 C4 -14.4(3) . . . . ?
Mg1 N2 C5 C00T 167.98(15) . . . . ?
O3 C00H C00N C00S 33.2(2) . . . . ?
O3 C00H C7 C00S -30(3) . . . . ?
O3 C00L C00S C00N 31.2(3) . . . . ?
O3 C00L C00S C7 -8.9(19) . . . . ?
N1 C3 C4 C5 16.2(3) . . . . ?
N1 C00I C00J C00M 0.0(3) . . . . ?
N1 C00I C00J C00R -177.20(18) . . . . ?
N2 C00C C00K C00P 180.0(2) . . . . ?
N2 C00C C00K C00X 0.0(3) . . . . ?
N2 C00C C00O C010 179.8(2) . . . . ?
N2 C00C C00O C011 -2.8(3) . . . . ?
N2 C5 C4 C3 -11.9(3) . . . . ?
C00C N2 C5 C4 162.75(18) . . . . ?
C00C N2 C5 C00T -14.9(3) . . . . ?
C00C C00K C00P C00W -0.6(4) . . . . ?
C00C C00K C00X C016 123.4(2) . . . . ?
C00C C00K C00X C018 -113.1(3) . . . . ?
C00C C00O C010 C00W 0.9(4) . . . . ?
C00C C00O C011 C01B -114.0(3) . . . . ?
C00C C00O C011 C01E 123.5(3) . . . . ?
C5 N2 C00C C00K 103.7(2) . . . . ?
C5 N2 C00C C00O -79.3(2) . . . . ?
C3 N1 C00I C00G -77.5(2) . . . . ?
C3 N1 C00I C00J 102.8(2) . . . . ?
C00G C00I C00J C00M -179.6(2) . . . . ?
C00G C00I C00J C00R 3.1(3) . . . . ?
C00G C00V C012 C00R 1.2(4) . . . . ?
C00H O3 C00L C00S -10.6(2) . . . . ?
C00H C00N C00S C00L -39.3(3) . . . . ?
C00I N1 C3 C4 -174.70(18) . . . . ?
C00I N1 C3 C00U 4.5(3) . . . . ?
C00I C00G C00V C012 0.8(4) . . . . ?
C00I C00G C00Y C017 -104.0(3) . . . . ?
C00I C00G C00Y C01A 131.3(3) . . . . ?
C00I C00J C00M C013 -87.8(3) . . . . ?
C00I C00J C00M C014 147.4(2) . . . . ?
C00I C00J C00R C012 -1.2(3) . . . . ?
C00J C00R C012 C00V -0.9(4) . . . . ?
C00K C00C C00O C010 -3.2(3) . . . . ?
C00K C00C C00O C011 174.2(2) . . . . ?
C00K C00P C00W C010 -1.6(4) . . . . ?
C00L O3 C00H C00N -14.4(2) . . . . ?
C00L O3 C00H C7 25.5(17) . . . . ?
C00L C00S C7 C00H 24(3) . . . . ?
C00M C00J C00R C012 -178.5(2) . . . . ?
C00O C00C C00K C00P 3.0(3) . . . . ?
C00O C00C C00K C00X -176.9(2) . . . . ?
C00P C00K C00X C016 -56.6(3) . . . . ?
C00P C00K C00X C018 66.9(3) . . . . ?
C00P C00W C010 C00O 1.5(4) . . . . ?
C00R C00J C00M C013 89.4(3) . . . . ?
C00R C00J C00M C014 -35.4(3) . . . . ?
C00T C5 C4 C3 165.9(2) . . . . ?
C00U C3 C4 C5 -163.1(2) . . . . ?
C00V C00G C00I N1 177.43(19) . . . . ?
C00V C00G C00I C00J -2.9(3) . . . . ?
C00V C00G C00Y C017 75.6(3) . . . . ?
C00V C00G C00Y C01A -49.1(3) . . . . ?
C00X C00K C00P C00W 179.3(2) . . . . ?
C00Y C00G C00I N1 -2.9(3) . . . . ?
C00Y C00G C00I C00J 176.7(2) . . . . ?
C00Y C00G C00V C012 -178.9(2) . . . . ?
C010 C00O C011 C01B 63.3(3) . . . . ?
C010 C00O C011 C01E -59.2(3) . . . . ?
C011 C00O C010 C00W -176.5(2) . . . . ?
C015 C01C C01F Fe1 -60.6(2) . . . . ?
C015 C01C C01F C019 0.6(3) . . . . ?
C01C C015 C01D Fe1 60.8(2) . . . . ?
C01C C015 C01D C019 -1.1(3) . . . . ?
C01D C015 C01C Fe1 -59.6(2) . . . . ?
C01D C015 C01C C01F 0.4(3) . . . . ?
C01D C019 C01F Fe1 60.5(2) . . . . ?
C01D C019 C01F C01C -1.3(4) . . . . ?
C01F C019 C01D Fe1 -60.8(2) . . . . ?
C01F C019 C01D C015 1.5(3) . . . . ?
C6 C9 C10 O4 -30.0(15) . . . . ?
C8 O4 C10 C9 14.1(15) . . . . ?
C8 C6 C9 C10 38.4(16) . . . . ?
C9 C6 C8 O4 -28.8(15) . . . . ?
C10 O4 C8 C6 10.3(15) . . . . ?
C3A O1A C5A C4A -3(2) . . . . ?
C3A C1A C4A C5A 14(3) . . . . ?
O1A C3A C1A C4A -15(2) . . . . ?
O1A C5A C4A C1A -6(3) . . . . ?
C1A C3A O1A C5A 11(2) . . . . ?

_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 1.295
_oxdiff_exptl_absorpt_empirical_full_min 0.800
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fg203_auto
_database_code_depnum_ccdc_archive 'CCDC 2529871'
loop_
_audit_author_name
_audit_author_address
'Franziska Gilch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2025-05-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Fp*{P4Si(SiMe3)3}]'
_chemical_formula_moiety         'C21 H42 Fe O2 P4 Si4'
_chemical_formula_sum            'C21 H42 Fe O2 P4 Si4'
_chemical_formula_weight         618.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         C21H42FeO2P4Si4
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'
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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.9165(2)
_cell_length_b                   16.5219(3)
_cell_length_c                   27.4951(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6776.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19834
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.9300
_cell_measurement_theta_min      3.1380
_shelx_estimated_absorpt_T_max   0.548
_shelx_estimated_absorpt_T_min   0.218
_exptl_absorpt_coefficient_mu    6.839
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 0 7 0.0926
-10 0 -1 0.0686
0 -10 5 0.1584
-6 8 -4 0.0754
8 6 -2 0.0922
10 0 1 0.0858
-7 -7 3 0.1048
5 -9 5 0.1444
-3 0 17 0.0205
3 0 -17 0.0748
-3 -1 -17 0.0684

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
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
8.9763 -0.1425 6.6728 0.1508 0.6189 -0.7708
-9.6713 -0.2156 -0.5024 0.1993 -0.6566 0.7274
0.0088 -10.2977 4.9887 0.2070 -0.7055 -0.6778
-6.1370 7.9037 -4.2136 -0.0353 0.1347 0.9903
8.0300 5.8130 -2.3120 -0.2788 0.9315 -0.2335
9.6720 0.1365 0.5407 -0.1977 0.6513 -0.7327
-7.0953 -7.0626 2.9759 0.2851 -0.9552 0.0797
4.5870 -9.0245 4.6592 0.0891 -0.3144 -0.9451
-2.9129 -0.4114 16.9997 0.9916 -0.1289 -0.0095
3.4371 -0.1078 -16.6757 -0.9896 0.1283 -0.0654
-2.5123 -1.4788 -17.0558 -0.8786 -0.3642 0.3088

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            38011
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.989
_diffrn_reflns_theta_min         3.215
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     65.00 126.00   0.50    1.61    --   79.75  22.00 110.20  122
  2  ω     58.00 126.00   0.50    1.61    --   79.75  20.00   9.29  136
  3  ω     32.00  60.00   0.50    1.61    --   63.06  15.00   0.00   56
  4  ω     66.00 108.00   0.50    1.61    --   63.06  15.00   0.00   84
  5  ω     26.00 100.00   0.50    1.61    --   63.06   0.00 -60.00  148
  6  ω     44.00 117.00   0.50    1.61    --   79.75   0.00  84.01  146
  7  ω     85.00 112.00   0.50    1.61    --   79.75  -3.00 157.78   54
  8  ω     47.00  84.00   0.50    1.61    --   75.94-110.00 -41.00   74
  9  ω     50.00  75.00   0.50    1.61    --   63.06-110.00 -41.00   50
 10  ω     41.00  84.00   0.50    1.61    --   79.75  -3.00 157.78   86
 11  ω    -82.00 -35.00   0.50    1.61    --  -73.72 125.00 150.00   94
 12  ω    -79.00 -42.00   0.50    1.61    --  -78.25  88.00  69.62   74
 13  ω    -95.00 -68.00   0.50    1.61    --  -76.78 110.00  53.00   54
 14  ω    -71.00 -44.00   0.50    1.61    --  -73.72 110.00  53.00   54
 15  ω    -53.00 -23.00   0.50    1.61    --  -63.96 110.00  53.00   60
 16  ω   -100.00 -51.00   0.50    1.61    --  -78.25 118.00 -69.89   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0235722000
_diffrn_orient_matrix_UB_12      0.0062540000
_diffrn_orient_matrix_UB_13      0.0544438000
_diffrn_orient_matrix_UB_21      0.0660240000
_diffrn_orient_matrix_UB_22      0.0712140000
_diffrn_orient_matrix_UB_23      0.0054562000
_diffrn_orient_matrix_UB_31      -0.0759184000
_diffrn_orient_matrix_UB_32      0.0598829000
_diffrn_orient_matrix_UB_33      -0.0121157000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5830
_reflns_number_total             6849
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.100a 64-bit (release 20-03-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         6849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.074
_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)+(0.0645P)²+13.4773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1505
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C00I(H00A,H00B,H00C), C00K(H00D,H00E,H00F), C00L(H00G,H00H,H00I), C00M(H00J,
 H00K,H00L), C00N(H00M,H00N,H00O), C00O(H00P,H00Q,H00R), C00P(H00S,H00T,H00U),
 C00Q(H00V,H00W,H00X), C00R(H00Y,H,HA), C00S(H00Z,HB,HC), C00T(H00,HD,HE),
 C00U(H1,HF,HG), C00V(H2,HH,HI), C00W(H3,HJ,HK)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.12128(4) 0.37402(3) 0.47403(2) 0.03233(16) Uani 1 1 d . . . . .
P1 P 0.25524(6) 0.35525(6) 0.51342(4) 0.0386(2) Uani 1 1 d . . . . .
P2 P 0.29192(7) 0.46822(6) 0.55218(4) 0.0390(2) Uani 1 1 d . . . . .
P3 P 0.23498(7) 0.36895(6) 0.59341(4) 0.0413(2) Uani 1 1 d . . . . .
P4 P 0.38246(7) 0.38520(6) 0.59199(4) 0.0415(2) Uani 1 1 d . . . . .
Si1 Si 0.40686(6) 0.45809(6) 0.66177(4) 0.0348(2) Uani 1 1 d . . . . .
Si2 Si 0.31214(8) 0.56852(7) 0.67842(4) 0.0440(3) Uani 1 1 d . . . . .
Si3 Si 0.55433(7) 0.50186(7) 0.64760(4) 0.0439(3) Uani 1 1 d . . . . .
Si4 Si 0.40367(8) 0.36165(7) 0.72430(4) 0.0460(3) Uani 1 1 d . . . . .
O1 O 0.1869(2) 0.52782(18) 0.43637(13) 0.0552(8) Uani 1 1 d . . . . .
O2 O 0.0276(2) 0.4374(2) 0.55865(12) 0.0553(8) Uani 1 1 d . . . . .
C00C C 0.1445(3) 0.2990(2) 0.41375(15) 0.0402(8) Uani 1 1 d . . . . .
C00D C 0.0022(2) 0.3275(2) 0.44295(14) 0.0342(7) Uani 1 1 d . . . . .
C00E C 0.1289(3) 0.2487(2) 0.45533(14) 0.0386(8) Uani 1 1 d . . . . .
C00F C 0.0430(2) 0.2678(2) 0.47445(14) 0.0384(8) Uani 1 1 d . . . . .
C00G C 0.0645(3) 0.3467(2) 0.40604(14) 0.0371(8) Uani 1 1 d . . . . .
C2 C 0.0673(3) 0.4136(2) 0.52607(15) 0.0409(9) Uani 1 1 d . . . . .
C00I C 0.0496(3) 0.4057(3) 0.36484(15) 0.0454(9) Uani 1 1 d . . . . .
H00A H 0.006089 0.446841 0.374895 0.068 Uiso 1 1 calc R U . . .
H00B H 0.026676 0.376626 0.336388 0.068 Uiso 1 1 calc R U . . .
H00C H 0.106544 0.431943 0.356522 0.068 Uiso 1 1 calc R U . . .
C1 C 0.1617(3) 0.4674(2) 0.45227(15) 0.0422(9) Uani 1 1 d . . . . .
C00K C -0.0006(3) 0.2278(3) 0.51703(16) 0.0518(11) Uani 1 1 d . . . . .
H00D H 0.045567 0.210405 0.540145 0.078 Uiso 1 1 calc R U . . .
H00E H -0.034689 0.180643 0.505908 0.078 Uiso 1 1 calc R U . . .
H00F H -0.041135 0.266195 0.532977 0.078 Uiso 1 1 calc R U . . .
C00L C -0.0916(3) 0.3583(3) 0.44778(16) 0.0452(9) Uani 1 1 d . . . . .
H00G H -0.105672 0.366409 0.482250 0.068 Uiso 1 1 calc R U . . .
H00H H -0.133292 0.318869 0.433803 0.068 Uiso 1 1 calc R U . . .
H00I H -0.097204 0.409915 0.430451 0.068 Uiso 1 1 calc R U . . .
C00M C 0.2253(3) 0.2975(3) 0.38153(18) 0.0573(12) Uani 1 1 d . . . . .
H00J H 0.227566 0.347382 0.362293 0.086 Uiso 1 1 calc R U . . .
H00K H 0.221729 0.250763 0.359664 0.086 Uiso 1 1 calc R U . . .
H00L H 0.279480 0.293317 0.401524 0.086 Uiso 1 1 calc R U . . .
C00N C 0.1893(3) 0.1831(3) 0.47376(19) 0.0554(12) Uani 1 1 d . . . . .
H00M H 0.251005 0.194120 0.463493 0.083 Uiso 1 1 calc R U . . .
H00N H 0.169922 0.130886 0.460504 0.083 Uiso 1 1 calc R U . . .
H00O H 0.186486 0.181366 0.509360 0.083 Uiso 1 1 calc R U . . .
C00O C 0.6318(3) 0.4128(4) 0.6526(2) 0.0701(15) Uani 1 1 d . . . . .
H00P H 0.631696 0.392675 0.686094 0.105 Uiso 1 1 calc R U . . .
H00Q H 0.692621 0.429275 0.643532 0.105 Uiso 1 1 calc R U . . .
H00R H 0.611390 0.369758 0.630626 0.105 Uiso 1 1 calc R U . . .
C00P C 0.3399(4) 0.6039(3) 0.74146(17) 0.0614(12) Uani 1 1 d . . . . .
H00S H 0.404249 0.615153 0.743711 0.092 Uiso 1 1 calc R U . . .
H00T H 0.323738 0.561786 0.764960 0.092 Uiso 1 1 calc R U . . .
H00U H 0.306102 0.653396 0.748656 0.092 Uiso 1 1 calc R U . . .
C00Q C 0.1908(3) 0.5415(3) 0.67750(19) 0.0624(13) Uani 1 1 d . . . . .
H00V H 0.180039 0.496116 0.699686 0.094 Uiso 1 1 calc R U . . .
H00W H 0.173309 0.525963 0.644435 0.094 Uiso 1 1 calc R U . . .
H00X H 0.155187 0.588277 0.687897 0.094 Uiso 1 1 calc R U . . .
C00R C 0.5643(3) 0.5421(3) 0.58440(18) 0.0626(13) Uani 1 1 d . . . . .
H00Y H 0.549330 0.499285 0.561108 0.094 Uiso 1 1 calc R U . . .
H H 0.625857 0.560509 0.578731 0.094 Uiso 1 1 calc R U . . .
HA H 0.522896 0.587626 0.580189 0.094 Uiso 1 1 calc R U . . .
C00S C 0.4535(4) 0.2648(3) 0.7011(2) 0.0696(15) Uani 1 1 d . . . . .
H00Z H 0.419863 0.246434 0.672504 0.104 Uiso 1 1 calc R U . . .
HB H 0.450497 0.223382 0.726538 0.104 Uiso 1 1 calc R U . . .
HC H 0.516259 0.273916 0.692001 0.104 Uiso 1 1 calc R U . . .
C00T C 0.3328(4) 0.6534(3) 0.63502(19) 0.0648(13) Uani 1 1 d . . . . .
H00 H 0.295535 0.699874 0.644018 0.097 Uiso 1 1 calc R U . . .
HD H 0.317626 0.635943 0.601967 0.097 Uiso 1 1 calc R U . . .
HE H 0.396195 0.668928 0.636289 0.097 Uiso 1 1 calc R U . . .
C00U C 0.5875(4) 0.5823(4) 0.6919(2) 0.0754(17) Uani 1 1 d . . . . .
H1 H 0.550263 0.630415 0.686824 0.113 Uiso 1 1 calc R U . . .
HF H 0.650674 0.596302 0.687070 0.113 Uiso 1 1 calc R U . . .
HG H 0.578854 0.562264 0.725165 0.113 Uiso 1 1 calc R U . . .
C00V C 0.4681(5) 0.3956(4) 0.77871(19) 0.0791(17) Uani 1 1 d . . . . .
H2 H 0.530609 0.405374 0.769530 0.119 Uiso 1 1 calc R U . . .
HH H 0.465625 0.353594 0.803833 0.119 Uiso 1 1 calc R U . . .
HI H 0.441775 0.445727 0.791374 0.119 Uiso 1 1 calc R U . . .
C00W C 0.2844(4) 0.3414(4) 0.7422(2) 0.0819(17) Uani 1 1 d . . . . .
H3 H 0.258173 0.390680 0.756044 0.123 Uiso 1 1 calc R U . . .
HJ H 0.282758 0.298001 0.766452 0.123 Uiso 1 1 calc R U . . .
HK H 0.250099 0.325070 0.713450 0.123 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2940(11) . ?
Fe1 C00C 2.098(4) . ?
Fe1 C00D 2.115(3) . ?
Fe1 C00E 2.137(4) . ?
Fe1 C00F 2.108(4) . ?
Fe1 C00G 2.101(4) . ?
Fe1 C2 1.767(4) . ?
Fe1 C1 1.761(4) . ?
P1 P2 2.2179(14) . ?
P1 P3 2.2314(15) . ?
P2 P3 2.1670(14) . ?
P2 P4 2.2144(14) . ?
P3 P4 2.2165(14) . ?
P4 Si1 2.2942(14) . ?
Si1 Si2 2.3525(14) . ?
Si1 Si3 2.3481(15) . ?
Si1 Si4 2.3446(15) . ?
Si2 C00P 1.876(5) . ?
Si2 C00Q 1.865(5) . ?
Si2 C00T 1.867(5) . ?
Si3 C00O 1.876(5) . ?
Si3 C00R 1.866(5) . ?
Si3 C00U 1.870(5) . ?
Si4 C00S 1.877(5) . ?
Si4 C00V 1.864(6) . ?
Si4 C00W 1.875(6) . ?
O1 C1 1.152(5) . ?
O2 C2 1.144(5) . ?
C00C C00E 1.433(6) . ?
C00C C00G 1.445(5) . ?
C00C C00M 1.496(6) . ?
C00D C00F 1.447(5) . ?
C00D C00G 1.412(5) . ?
C00D C00L 1.495(5) . ?
C00E C00F 1.421(5) . ?
C00E C00N 1.498(6) . ?
C00F C00K 1.493(6) . ?
C00G C00I 1.511(5) . ?
C00I H00A 0.9800 . ?
C00I H00B 0.9800 . ?
C00I H00C 0.9800 . ?
C00K H00D 0.9800 . ?
C00K H00E 0.9800 . ?
C00K H00F 0.9800 . ?
C00L H00G 0.9800 . ?
C00L H00H 0.9800 . ?
C00L H00I 0.9800 . ?
C00M H00J 0.9800 . ?
C00M H00K 0.9800 . ?
C00M H00L 0.9800 . ?
C00N H00M 0.9800 . ?
C00N H00N 0.9800 . ?
C00N H00O 0.9800 . ?
C00O H00P 0.9800 . ?
C00O H00Q 0.9800 . ?
C00O H00R 0.9800 . ?
C00P H00S 0.9800 . ?
C00P H00T 0.9800 . ?
C00P H00U 0.9800 . ?
C00Q H00V 0.9800 . ?
C00Q H00W 0.9800 . ?
C00Q H00X 0.9800 . ?
C00R H00Y 0.9800 . ?
C00R H 0.9800 . ?
C00R HA 0.9800 . ?
C00S H00Z 0.9800 . ?
C00S HB 0.9800 . ?
C00S HC 0.9800 . ?
C00T H00 0.9800 . ?
C00T HD 0.9800 . ?
C00T HE 0.9800 . ?
C00U H1 0.9800 . ?
C00U HF 0.9800 . ?
C00U HG 0.9800 . ?
C00V H2 0.9800 . ?
C00V HH 0.9800 . ?
C00V HI 0.9800 . ?
C00W H3 0.9800 . ?
C00W HJ 0.9800 . ?
C00W HK 0.9800 . ?

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
C00C Fe1 P1 98.58(11) . . ?
C00C Fe1 C00D 66.75(14) . . ?
C00C Fe1 C00E 39.55(15) . . ?
C00C Fe1 C00F 66.70(15) . . ?
C00C Fe1 C00G 40.27(15) . . ?
C00D Fe1 P1 150.81(10) . . ?
C00D Fe1 C00E 66.13(14) . . ?
C00E Fe1 P1 86.36(10) . . ?
C00F Fe1 P1 111.56(11) . . ?
C00F Fe1 C00D 40.06(14) . . ?
C00F Fe1 C00E 39.09(15) . . ?
C00G Fe1 P1 137.91(11) . . ?
C00G Fe1 C00D 39.12(14) . . ?
C00G Fe1 C00E 66.36(15) . . ?
C00G Fe1 C00F 66.59(15) . . ?
C2 Fe1 P1 93.71(13) . . ?
C2 Fe1 C00C 158.96(17) . . ?
C2 Fe1 C00D 94.52(16) . . ?
C2 Fe1 C00E 125.27(18) . . ?
C2 Fe1 C00F 92.93(17) . . ?
C2 Fe1 C00G 128.03(17) . . ?
C1 Fe1 P1 88.88(13) . . ?
C1 Fe1 C00C 101.09(18) . . ?
C1 Fe1 C00D 117.94(16) . . ?
C1 Fe1 C00E 138.52(18) . . ?
C1 Fe1 C00F 157.05(17) . . ?
C1 Fe1 C00G 91.39(17) . . ?
C1 Fe1 C2 96.14(19) . . ?
P2 P1 Fe1 109.14(5) . . ?
P2 P1 P3 58.29(4) . . ?
P3 P1 Fe1 109.49(5) . . ?
P3 P2 P1 61.17(5) . . ?
P3 P2 P4 60.77(5) . . ?
P4 P2 P1 82.34(5) . . ?
P2 P3 P1 60.54(5) . . ?
P2 P3 P4 60.67(5) . . ?
P4 P3 P1 81.98(5) . . ?
P2 P4 P3 58.56(4) . . ?
P2 P4 Si1 100.66(5) . . ?
P3 P4 Si1 101.91(5) . . ?
P4 Si1 Si2 118.33(6) . . ?
P4 Si1 Si3 99.88(5) . . ?
P4 Si1 Si4 104.67(6) . . ?
Si3 Si1 Si2 110.86(6) . . ?
Si4 Si1 Si2 111.85(6) . . ?
Si4 Si1 Si3 110.48(6) . . ?
C00P Si2 Si1 106.82(16) . . ?
C00Q Si2 Si1 113.26(17) . . ?
C00Q Si2 C00P 107.5(2) . . ?
C00Q Si2 C00T 109.4(3) . . ?
C00T Si2 Si1 111.03(17) . . ?
C00T Si2 C00P 108.6(2) . . ?
C00O Si3 Si1 108.84(19) . . ?
C00R Si3 Si1 109.80(17) . . ?
C00R Si3 C00O 107.3(2) . . ?
C00R Si3 C00U 109.4(3) . . ?
C00U Si3 Si1 111.01(18) . . ?
C00U Si3 C00O 110.3(3) . . ?
C00S Si4 Si1 108.77(17) . . ?
C00V Si4 Si1 111.93(19) . . ?
C00V Si4 C00S 109.0(3) . . ?
C00V Si4 C00W 109.4(3) . . ?
C00W Si4 Si1 109.4(2) . . ?
C00W Si4 C00S 108.3(3) . . ?
C00E C00C Fe1 71.7(2) . . ?
C00E C00C C00G 107.4(3) . . ?
C00E C00C C00M 126.4(4) . . ?
C00G C00C Fe1 70.0(2) . . ?
C00G C00C C00M 126.0(4) . . ?
C00M C00C Fe1 127.7(3) . . ?
C00F C00D Fe1 69.7(2) . . ?
C00F C00D C00L 124.9(3) . . ?
C00G C00D Fe1 69.9(2) . . ?
C00G C00D C00F 107.9(3) . . ?
C00G C00D C00L 127.1(3) . . ?
C00L C00D Fe1 128.8(3) . . ?
C00C C00E Fe1 68.8(2) . . ?
C00C C00E C00N 126.3(4) . . ?
C00F C00E Fe1 69.4(2) . . ?
C00F C00E C00C 108.2(3) . . ?
C00F C00E C00N 125.4(4) . . ?
C00N C00E Fe1 130.7(3) . . ?
C00D C00F Fe1 70.2(2) . . ?
C00D C00F C00K 126.1(4) . . ?
C00E C00F Fe1 71.5(2) . . ?
C00E C00F C00D 108.0(3) . . ?
C00E C00F C00K 125.7(4) . . ?
C00K C00F Fe1 127.9(3) . . ?
C00C C00G Fe1 69.7(2) . . ?
C00C C00G C00I 125.6(4) . . ?
C00D C00G Fe1 71.0(2) . . ?
C00D C00G C00C 108.4(3) . . ?
C00D C00G C00I 125.9(3) . . ?
C00I C00G Fe1 126.0(3) . . ?
O2 C2 Fe1 175.9(4) . . ?
C00G C00I H00A 109.5 . . ?
C00G C00I H00B 109.5 . . ?
C00G C00I H00C 109.5 . . ?
H00A C00I H00B 109.5 . . ?
H00A C00I H00C 109.5 . . ?
H00B C00I H00C 109.5 . . ?
O1 C1 Fe1 177.5(4) . . ?
C00F C00K H00D 109.5 . . ?
C00F C00K H00E 109.5 . . ?
C00F C00K H00F 109.5 . . ?
H00D C00K H00E 109.5 . . ?
H00D C00K H00F 109.5 . . ?
H00E C00K H00F 109.5 . . ?
C00D C00L H00G 109.5 . . ?
C00D C00L H00H 109.5 . . ?
C00D C00L H00I 109.5 . . ?
H00G C00L H00H 109.5 . . ?
H00G C00L H00I 109.5 . . ?
H00H C00L H00I 109.5 . . ?
C00C C00M H00J 109.5 . . ?
C00C C00M H00K 109.5 . . ?
C00C C00M H00L 109.5 . . ?
H00J C00M H00K 109.5 . . ?
H00J C00M H00L 109.5 . . ?
H00K C00M H00L 109.5 . . ?
C00E C00N H00M 109.5 . . ?
C00E C00N H00N 109.5 . . ?
C00E C00N H00O 109.5 . . ?
H00M C00N H00N 109.5 . . ?
H00M C00N H00O 109.5 . . ?
H00N C00N H00O 109.5 . . ?
Si3 C00O H00P 109.5 . . ?
Si3 C00O H00Q 109.5 . . ?
Si3 C00O H00R 109.5 . . ?
H00P C00O H00Q 109.5 . . ?
H00P C00O H00R 109.5 . . ?
H00Q C00O H00R 109.5 . . ?
Si2 C00P H00S 109.5 . . ?
Si2 C00P H00T 109.5 . . ?
Si2 C00P H00U 109.5 . . ?
H00S C00P H00T 109.5 . . ?
H00S C00P H00U 109.5 . . ?
H00T C00P H00U 109.5 . . ?
Si2 C00Q H00V 109.5 . . ?
Si2 C00Q H00W 109.5 . . ?
Si2 C00Q H00X 109.5 . . ?
H00V C00Q H00W 109.5 . . ?
H00V C00Q H00X 109.5 . . ?
H00W C00Q H00X 109.5 . . ?
Si3 C00R H00Y 109.5 . . ?
Si3 C00R H 109.5 . . ?
Si3 C00R HA 109.5 . . ?
H00Y C00R H 109.5 . . ?
H00Y C00R HA 109.5 . . ?
H C00R HA 109.5 . . ?
Si4 C00S H00Z 109.5 . . ?
Si4 C00S HB 109.5 . . ?
Si4 C00S HC 109.5 . . ?
H00Z C00S HB 109.5 . . ?
H00Z C00S HC 109.5 . . ?
HB C00S HC 109.5 . . ?
Si2 C00T H00 109.5 . . ?
Si2 C00T HD 109.5 . . ?
Si2 C00T HE 109.5 . . ?
H00 C00T HD 109.5 . . ?
H00 C00T HE 109.5 . . ?
HD C00T HE 109.5 . . ?
Si3 C00U H1 109.5 . . ?
Si3 C00U HF 109.5 . . ?
Si3 C00U HG 109.5 . . ?
H1 C00U HF 109.5 . . ?
H1 C00U HG 109.5 . . ?
HF C00U HG 109.5 . . ?
Si4 C00V H2 109.5 . . ?
Si4 C00V HH 109.5 . . ?
Si4 C00V HI 109.5 . . ?
H2 C00V HH 109.5 . . ?
H2 C00V HI 109.5 . . ?
HH C00V HI 109.5 . . ?
Si4 C00W H3 109.5 . . ?
Si4 C00W HJ 109.5 . . ?
Si4 C00W HK 109.5 . . ?
H3 C00W HJ 109.5 . . ?
H3 C00W HK 109.5 . . ?
HJ C00W HK 109.5 . . ?

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 C00C C00E C00F 58.2(3) . . . . ?
Fe1 C00C C00E C00N -125.6(4) . . . . ?
Fe1 C00C C00G C00D -60.7(3) . . . . ?
Fe1 C00C C00G C00I 120.4(4) . . . . ?
Fe1 C00D C00F C00E -61.9(3) . . . . ?
Fe1 C00D C00F C00K 123.0(4) . . . . ?
Fe1 C00D C00G C00C 59.9(2) . . . . ?
Fe1 C00D C00G C00I -121.1(4) . . . . ?
Fe1 C00E C00F C00D 61.1(2) . . . . ?
Fe1 C00E C00F C00K -123.8(4) . . . . ?
C00C C00E C00F Fe1 -57.9(3) . . . . ?
C00C C00E C00F C00D 3.2(4) . . . . ?
C00C C00E C00F C00K 178.3(4) . . . . ?
C00E C00C C00G Fe1 62.3(3) . . . . ?
C00E C00C C00G C00D 1.6(4) . . . . ?
C00E C00C C00G C00I -177.3(3) . . . . ?
C00F C00D C00G Fe1 -59.6(2) . . . . ?
C00F C00D C00G C00C 0.3(4) . . . . ?
C00F C00D C00G C00I 179.2(3) . . . . ?
C00G C00C C00E Fe1 -61.2(2) . . . . ?
C00G C00C C00E C00F -3.0(4) . . . . ?
C00G C00C C00E C00N 173.2(4) . . . . ?
C00G C00D C00F Fe1 59.7(2) . . . . ?
C00G C00D C00F C00E -2.2(4) . . . . ?
C00G C00D C00F C00K -177.2(4) . . . . ?
C00L C00D C00F Fe1 -123.8(4) . . . . ?
C00L C00D C00F C00E 174.3(3) . . . . ?
C00L C00D C00F C00K -0.8(6) . . . . ?
C00L C00D C00G Fe1 124.0(4) . . . . ?
C00L C00D C00G C00C -176.0(4) . . . . ?
C00L C00D C00G C00I 2.9(6) . . . . ?
C00M C00C C00E Fe1 123.8(4) . . . . ?
C00M C00C C00E C00F -178.0(4) . . . . ?
C00M C00C C00E C00N -1.8(6) . . . . ?
C00M C00C C00G Fe1 -122.6(4) . . . . ?
C00M C00C C00G C00D 176.6(4) . . . . ?
C00M C00C C00G C00I -2.3(6) . . . . ?
C00N C00E C00F Fe1 125.9(4) . . . . ?
C00N C00E C00F C00D -173.0(4) . . . . ?
C00N C00E C00F C00K 2.1(6) . . . . ?

_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 1.656
_oxdiff_exptl_absorpt_empirical_full_min 0.697
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fg106_p1-
_database_code_depnum_ccdc_archive 'CCDC 2529869'
loop_
_audit_author_name
_audit_author_address
'Franziska Gilch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2023-09-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        MesBDIMg(THF)Fp
_chemical_formula_moiety         'C34 H42 Fe Mg N2 O3'
_chemical_formula_sum            'C34 H42 Fe Mg N2 O3'
_chemical_formula_weight         606.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H42 Fe Mg N2 O3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.77690(10)
_cell_length_b                   10.5371(2)
_cell_length_c                   17.7916(2)
_cell_angle_alpha                106.3340(10)
_cell_angle_beta                 92.7840(10)
_cell_angle_gamma                99.6710(10)
_cell_volume                     1548.56(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15748
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.5270
_cell_measurement_theta_min      2.5980
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.599
_exptl_absorpt_coefficient_mu    4.385
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             644
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 4 0 0.0360
-4 5 0 0.0353
-4 -4 2 0.0127
-2 -2 1 0.0127
6 0 1 0.0392
-1 7 -4 0.0209
4 4 -2 0.0224
5 -3 0 0.0430
2 -6 8 0.0761
0 3 -11 0.0433
1 1 10 0.0632
2 4 4 0.0315
0 6 3 0.0252

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
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
-5.2098 3.7369 -0.0512 -0.0751 -0.2981 0.9516
-4.1761 5.3057 -0.1079 0.2543 -0.3027 0.9185
-3.9008 -4.0918 1.8694 -0.9595 -0.1806 0.2161
-2.0000 -2.0000 1.0000 -0.4777 -0.0991 0.1166
5.5407 -0.2350 1.1335 0.6132 0.1112 -0.7821
-0.6872 6.8001 -4.3482 0.7642 0.1458 0.6283
3.9214 4.0619 -1.8252 0.9586 0.1784 -0.2217
5.4982 -2.8614 -0.0235 0.2257 0.2887 -0.9304
2.3035 -5.5424 8.0487 -0.3354 -0.4445 -0.8307
-0.2489 2.7423 -11.4263 0.1145 0.8955 0.4301
0.7655 0.5366 10.4443 0.3719 -0.8905 -0.2619
2.0970 4.2140 4.3613 0.9005 -0.4272 -0.0816
-0.0427 5.8359 2.6202 0.8465 -0.4036 0.3471

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31265
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.178
_diffrn_reflns_theta_min         2.601
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     60.00  86.00   0.50    0.19    --   79.75-148.00-155.21   52
  2  ω     48.00  74.00   0.50    0.19    --   79.75-128.00-159.04   52
  3  ω     76.00 109.00   0.50    0.19    --   79.75-128.00-159.04   66
  4  ω     23.00  58.00   0.50    0.19    --   62.61-111.00-123.00   70
  5  ω     41.00  66.00   0.50    0.19    --   75.87-111.00-123.00   50
  6  ω     40.00  65.00   0.50    0.19    --   75.36-111.00-123.00   50
  7  ω     49.00  94.00   0.50    0.19    --   79.75-107.00 -41.35   90
  8  ω     55.00 106.00   0.50    0.19    --   79.75-123.00  38.93  102
  9  ω     26.00  71.00   0.50    0.19    --   62.61 -95.00 150.00   90
 10  ω     40.00  87.00   0.50    0.19    --   79.75-116.00 159.64   94
 11  ω     60.00  98.00   0.50    0.19    --   79.75-111.00 134.83   76
 12  ω     28.00  54.00   0.50    0.19    --   62.61 -95.00 120.00   52
 13  ω     25.00  52.00   0.50    0.19    --   62.61 -95.00  90.00   54
 14  ω     38.00  63.00   0.50    0.19    --   75.87 -95.00 120.00   50
 15  ω     26.00  62.00   0.50    0.19    --   62.61 -95.00 -30.00   72
 16  ω     32.00  70.00   0.50    0.19    --   62.61 -95.00 -90.00   76
 17  ω     38.00  63.00   0.50    0.19    --   75.36 -95.00-180.00   50
 18  ω     43.00  72.00   0.50    0.19    --   79.75 -70.00-137.54   58
 19  ω     46.00  92.00   0.50    0.19    --   79.75  -2.00 -12.31   92
 20  ω     61.00 100.00   0.50    0.19    --   62.61   0.00  60.00   78
 21  ω     68.00  93.00   0.50    0.19    --   79.75  23.00 126.41   50
 22  ω     98.00 126.00   0.50    0.19    --   79.75  23.00 126.41   56
 23  ω    101.00 126.00   0.50    0.19    --   79.75  22.00  30.97   50
 24  ω     64.00  89.00   0.50    0.19    --   62.61  15.00  30.00   50
 25  ω     82.00 108.00   0.50    0.19    --   75.87  15.00  90.00   52
 26  ω     64.00  96.00   0.50    0.19    --   79.75  21.00  -0.23   64
 27  ω     33.00  58.00   0.50    0.19    --   62.61  15.00 -30.00   50
 28  ω     80.00 120.00   0.50    0.19    --   79.75  15.00  24.61   80
 29  ω     76.00 106.00   0.50    0.19    --   62.61  15.00 -30.00   60
 30  ω     49.00 106.00   0.50    0.19    --   79.75  14.00 -36.16  114
 31  ω     65.00 105.00   0.50    0.19    --   78.00  23.00-121.26   80
 32  ω     60.00 119.00   0.50    0.19    --   79.75   6.00-157.61  118
 33  ω     82.00 125.00   0.50    0.19    --   79.75  14.00-120.15   86
 34  ω     25.00  52.00   0.50    0.19    --   62.61   0.00  60.00   54
 35  ω    -76.00 -51.00   0.50    0.19    --  -78.25 155.00 102.61   50
 36  ω    -68.00 -43.00   0.50    0.19    --  -78.25 136.00 168.55   50
 37  ω   -102.00 -77.00   0.50    0.19    --  -78.25 143.00 145.65   50
 38  ω   -113.00 -88.00   0.50    0.19    --  -78.25 136.00 168.55   50
 39  ω   -125.00 -91.00   0.50    0.19    --  -78.25 155.00 102.61   68
 40  ω    -97.00 -70.00   0.50    0.19    --  -73.68 125.00  30.00   54
 41  ω   -113.00 -67.00   0.50    0.19    --  -78.25 136.00 -10.25   92
 42  ω    -70.00 -37.00   0.50    0.19    --  -78.25 140.00 -39.94   66
 43  ω   -110.00 -85.00   0.50    0.19    --  -78.25 132.00 -86.73   50
 44  ω   -109.00 -84.00   0.50    0.19    --  -78.25 130.00-120.65   50
 45  ω   -100.00 -69.00   0.50    0.19    --  -73.68 125.00-180.00   62
 46  ω    -62.00 -37.00   0.50    0.19    --  -73.68 125.00-180.00   50
 47  ω    -96.00 -54.00   0.50    0.19    --  -78.25 122.00 -77.49   84
 48  ω    -92.00 -59.00   0.50    0.19    --  -78.25 115.00-134.76   66
 49  ω    -95.00 -69.00   0.50    0.19    --  -78.25 119.00  10.96   52
 50  ω   -100.00 -52.00   0.50    0.19    --  -78.25 117.00  41.30   96
 51  ω    -57.00 -32.00   0.50    0.19    --  -73.68 125.00  30.00   50
 52  ω    -95.00 -45.00   0.50    0.19    --  -78.25 116.00   2.15  100
 53  ω    -90.00 -55.00   0.50    0.19    --  -73.68 111.00 -29.00   70
 54  ω    -81.00 -40.00   0.50    0.19    --  -78.25 115.00-115.60   82
 55  ω    -55.00 -24.00   0.50    0.19    --  -63.52 111.00 -29.00   62
 56  ω    -91.00 -65.00   0.50    0.19    --  -76.46 111.00 -29.00   52
 57  ω   -108.00 -82.00   0.50    0.19    --  -63.52 -15.00   0.00   52
 58  ω   -110.00 -81.00   0.50    0.19    --  -78.25 -80.00 -25.28   58
 59  ω   -110.00 -85.00   0.50    0.19    --  -78.25 -30.00-102.16   50
 60  ω   -119.00 -94.00   0.50    0.19    --  -78.25 -47.00-131.53   50
 61  ω   -120.00 -94.00   0.50    0.19    --  -78.25 -54.00-173.95   52
 62  ω   -120.00 -95.00   0.50    0.19    --  -78.25 -31.00-178.93   50
 63  ω    -65.00 -34.00   0.50    0.19    --  -63.52 -15.00   0.00   62
 64  ω   -112.00 -79.00   0.50    0.19    --  -78.25 -85.00  20.96   66
 65  ω   -114.00 -80.00   0.50    0.19    --  -78.25 -91.00  53.53   68
 66  ω   -116.00 -74.00   0.50    0.19    --  -76.46-125.00   0.00   84
 67  ω    -74.00 -48.00   0.50    0.19    --  -78.25-174.00 -32.14   52
 68  ω    -99.00 -73.00   0.50    0.19    --  -76.46-125.00 -60.00   52
 69  ω   -112.00 -87.00   0.50    0.19    --  -78.25 -90.00 -67.73   50
 70  ω   -112.00 -87.00   0.50    0.19    --  -78.25 -91.00-154.49   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1123023000
_diffrn_orient_matrix_UB_12      0.1367373000
_diffrn_orient_matrix_UB_13      0.0203513000
_diffrn_orient_matrix_UB_21      0.0364699000
_diffrn_orient_matrix_UB_22      -0.0301089000
_diffrn_orient_matrix_UB_23      -0.0863929000
_diffrn_orient_matrix_UB_31      -0.1344994000
_diffrn_orient_matrix_UB_32      0.0668767000
_diffrn_orient_matrix_UB_33      -0.0186578000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5856
_reflns_number_total             6261
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.92a 64-bit (release 29-05-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_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     378
_refine_ls_number_reflns         6261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.059
_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)+(0.0492P)²+0.4497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0858
_refine_special_details          ?
_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.a Secondary CH2 refined with riding coordinates:
 C00P(H00a,H00b), C00V(H00q,H00r), C00Z(H00w,H00z), C012(H01d,H01e)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C00F(H00F), C00G(H00G), C00K(H00K), C00L(H00L), C00O(H00O),
 C00U(H00U), C00X(H00X), C00Y(H00Y), C010(H010)
2.c Idealised Me refined as rotating group:
 C00Q(H00c,H00d,H00e), C00S(H00h,H00i,H00j), C00T(H00m,H00n,H00p), C00W(H00s,
 H00t,H00v), C011(H01a,H01b,H01c), C013(H01f,H01g,H01h), C014(H01i,H01j,H01k),
 C015(H01l,H01m,H01n)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.65588(3) 0.40241(2) 0.82365(2) 0.02244(8) Uani 1 1 d . . . . .
Mg1 Mg 0.47570(5) 0.53254(5) 0.77017(3) 0.02054(11) Uani 1 1 d . . . . .
O003 O 0.30848(12) 0.57964(12) 0.84512(6) 0.0261(2) Uani 1 1 d . . . . .
O2 O 0.71669(16) 0.63941(13) 0.96001(7) 0.0400(3) Uani 1 1 d . . . . .
O1 O 0.85550(15) 0.51173(14) 0.72328(8) 0.0410(3) Uani 1 1 d . . . . .
N1 N 0.33388(15) 0.44959(13) 0.66553(7) 0.0229(3) Uani 1 1 d . . . . .
N2 N 0.54381(14) 0.71389(13) 0.74741(7) 0.0221(3) Uani 1 1 d . . . . .
C008 C 0.69015(17) 0.80290(15) 0.77941(9) 0.0226(3) Uani 1 1 d . . . . .
C009 C 0.71326(18) 0.88065(16) 0.85876(9) 0.0244(3) Uani 1 1 d . . . . .
C4 C 0.31078(18) 0.67147(17) 0.65812(9) 0.0253(3) Uani 1 1 d . . . . .
H4 H 0.239253 0.717451 0.640040 0.030 Uiso 1 1 calc R U . . .
C5 C 0.44494(18) 0.75502(16) 0.70428(9) 0.0239(3) Uani 1 1 d . . . . .
C3 C 0.26698(18) 0.53065(17) 0.63485(9) 0.0243(3) Uani 1 1 d . . . . .
C00D C 0.29858(18) 0.30842(16) 0.62420(9) 0.0249(3) Uani 1 1 d . . . . .
C00E C 0.81276(19) 0.80795(17) 0.73168(9) 0.0265(3) Uani 1 1 d . . . . .
C00F C 0.95608(19) 0.88912(18) 0.76454(10) 0.0300(4) Uani 1 1 d . . . . .
H00F H 1.038892 0.891879 0.732224 0.036 Uiso 1 1 calc R U . . .
C00G C 0.85870(19) 0.96027(17) 0.88879(10) 0.0276(3) Uani 1 1 d . . . . .
H00G H 0.874181 1.012447 0.942568 0.033 Uiso 1 1 calc R U . . .
C00H C 0.18045(19) 0.22085(17) 0.64424(10) 0.0296(4) Uani 1 1 d . . . . .
C00I C 0.98179(19) 0.96615(17) 0.84302(10) 0.0307(4) Uani 1 1 d . . . . .
C00J C 0.3886(2) 0.25776(17) 0.56350(9) 0.0290(3) Uani 1 1 d . . . . .
C00K C 0.1534(2) 0.08370(18) 0.60284(11) 0.0339(4) Uani 1 1 d . . . . .
H00K H 0.074152 0.024125 0.617121 0.041 Uiso 1 1 calc R U . . .
C00L C 0.3560(2) 0.12100(18) 0.52300(10) 0.0333(4) Uani 1 1 d . . . . .
H00L H 0.415729 0.087332 0.481337 0.040 Uiso 1 1 calc R U . . .
C2 C 0.69079(19) 0.54552(18) 0.90398(10) 0.0301(4) Uani 1 1 d . . . . .
C00N C 0.2383(2) 0.03189(18) 0.54173(11) 0.0340(4) Uani 1 1 d . . . . .
C00O C 0.45134(19) 0.25559(17) 0.79574(10) 0.0310(4) Uani 1 1 d . . . . .
H00O H 0.351038 0.270284 0.782281 0.037 Uiso 1 1 calc R U . . .
C00P C 0.19947(19) 0.66629(18) 0.83489(10) 0.0294(3) Uani 1 1 d . . . . .
H00A H 0.121287 0.619176 0.789309 0.035 Uiso 1 1 calc R U . . .
H00B H 0.255190 0.750317 0.826584 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.58196(19) 0.88425(19) 0.91020(10) 0.0312(4) Uani 1 1 d . . . . .
H00C H 0.503735 0.927472 0.891319 0.047 Uiso 1 1 calc R U . . .
H00D H 0.622062 0.935509 0.964569 0.047 Uiso 1 1 calc R U . . .
H00E H 0.534580 0.792113 0.908220 0.047 Uiso 1 1 calc R U . . .
C1 C 0.77324(19) 0.47194(17) 0.76471(11) 0.0307(4) Uani 1 1 d . . . . .
C00S C 0.7915(2) 0.72961(19) 0.64537(10) 0.0335(4) Uani 1 1 d . . . . .
H00H H 0.719454 0.644080 0.637378 0.050 Uiso 1 1 calc R U . . .
H00I H 0.892102 0.711689 0.627948 0.050 Uiso 1 1 calc R U . . .
H00J H 0.749298 0.782244 0.614781 0.050 Uiso 1 1 calc R U . . .
C00T C 0.1372(2) 0.47135(18) 0.56841(10) 0.0343(4) Uani 1 1 d . . . . .
H00M H 0.176701 0.414748 0.522727 0.051 Uiso 1 1 calc R U . . .
H00N H 0.098980 0.544325 0.553924 0.051 Uiso 1 1 calc R U . . .
H00P H 0.052215 0.416651 0.585651 0.051 Uiso 1 1 calc R U . . .
C00U C 0.5614(2) 0.21576(17) 0.74265(11) 0.0335(4) Uani 1 1 d . . . . .
H00U H 0.548602 0.199999 0.687253 0.040 Uiso 1 1 calc R U . . .
C00V C 0.2739(2) 0.5315(2) 0.91247(10) 0.0340(4) Uani 1 1 d . . . . .
H00Q H 0.355308 0.575447 0.956996 0.041 Uiso 1 1 calc R U . . .
H00R H 0.267034 0.432724 0.898634 0.041 Uiso 1 1 calc R U . . .
C00W C 0.4746(2) 0.89938(17) 0.70316(10) 0.0322(4) Uani 1 1 d . . . . .
H00S H 0.490160 0.959184 0.757293 0.048 Uiso 1 1 calc R U . . .
H00T H 0.385273 0.916302 0.674814 0.048 Uiso 1 1 calc R U . . .
H00V H 0.567816 0.916624 0.676628 0.048 Uiso 1 1 calc R U . . .
C00X C 0.6953(2) 0.20348(18) 0.78718(12) 0.0371(4) Uani 1 1 d . . . . .
H00X H 0.786957 0.177716 0.766519 0.045 Uiso 1 1 calc R U . . .
C00Y C 0.5176(2) 0.26963(18) 0.87262(11) 0.0336(4) Uani 1 1 d . . . . .
H00Y H 0.469898 0.296761 0.919848 0.040 Uiso 1 1 calc R U . . .
C00Z C 0.1234(2) 0.6964(2) 0.91040(11) 0.0386(4) Uani 1 1 d . . . . .
H00W H 0.017404 0.713561 0.901667 0.046 Uiso 1 1 calc R U . . .
H00Z H 0.185697 0.775047 0.950961 0.046 Uiso 1 1 calc R U . . .
C010 C 0.6675(2) 0.23617(18) 0.86688(12) 0.0365(4) Uani 1 1 d . . . . .
H010 H 0.736996 0.235911 0.909467 0.044 Uiso 1 1 calc R U . . .
C011 C 1.1386(2) 1.0523(2) 0.87704(12) 0.0441(5) Uani 1 1 d . . . . .
H01A H 1.200672 1.000989 0.900125 0.066 Uiso 1 1 calc R U . . .
H01B H 1.124908 1.133006 0.917887 0.066 Uiso 1 1 calc R U . . .
H01C H 1.192116 1.079008 0.835224 0.066 Uiso 1 1 calc R U . . .
C012 C 0.1189(2) 0.5687(2) 0.93366(11) 0.0374(4) Uani 1 1 d . . . . .
H01D H 0.031513 0.497281 0.903596 0.045 Uiso 1 1 calc R U . . .
H01E H 0.109673 0.584970 0.990682 0.045 Uiso 1 1 calc R U . . .
C013 C 0.0777(2) 0.27153(19) 0.70684(12) 0.0372(4) Uani 1 1 d . . . . .
H01F H 0.132432 0.356862 0.743596 0.056 Uiso 1 1 calc R U . . .
H01G H 0.051669 0.205057 0.735471 0.056 Uiso 1 1 calc R U . . .
H01H H -0.017847 0.285671 0.682244 0.056 Uiso 1 1 calc R U . . .
C014 C 0.5183(2) 0.35161(19) 0.54276(11) 0.0387(4) Uani 1 1 d . . . . .
H01I H 0.481810 0.433219 0.539918 0.058 Uiso 1 1 calc R U . . .
H01J H 0.550784 0.306602 0.491669 0.058 Uiso 1 1 calc R U . . .
H01K H 0.606664 0.375938 0.583239 0.058 Uiso 1 1 calc R U . . .
C015 C 0.2032(3) -0.11603(19) 0.49686(13) 0.0462(5) Uani 1 1 d . . . . .
H01L H 0.251082 -0.166443 0.527047 0.069 Uiso 1 1 calc R U . . .
H01M H 0.245307 -0.129505 0.445772 0.069 Uiso 1 1 calc R U . . .
H01N H 0.090522 -0.148226 0.488628 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Mg1 2.5696(5) . ?
Fe1 C2 1.7323(19) . ?
Fe1 C00O 2.1002(17) . ?
Fe1 C1 1.7266(18) . ?
Fe1 C00U 2.0914(18) . ?
Fe1 C00X 2.1058(18) . ?
Fe1 C00Y 2.0993(18) . ?
Fe1 C010 2.1168(18) . ?
Mg1 O003 2.0594(12) . ?
Mg1 N1 2.0672(13) . ?
Mg1 N2 2.0611(14) . ?
Mg1 C1 2.7906(17) . ?
O003 C00P 1.4670(19) . ?
O003 C00V 1.4530(19) . ?
O2 C2 1.171(2) . ?
O1 C1 1.168(2) . ?
N1 C3 1.331(2) . ?
N1 C00D 1.434(2) . ?
N2 C008 1.4413(19) . ?
N2 C5 1.334(2) . ?
C008 C009 1.404(2) . ?
C008 C00E 1.406(2) . ?
C009 C00G 1.393(2) . ?
C009 C00Q 1.505(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.410(2) . ?
C4 C3 1.403(2) . ?
C5 C00W 1.505(2) . ?
C3 C00T 1.516(2) . ?
C00D C00H 1.398(2) . ?
C00D C00J 1.406(2) . ?
C00E C00F 1.393(2) . ?
C00E C00S 1.511(2) . ?
C00F H00F 0.9500 . ?
C00F C00I 1.389(2) . ?
C00G H00G 0.9500 . ?
C00G C00I 1.388(2) . ?
C00H C00K 1.399(2) . ?
C00H C013 1.505(2) . ?
C00I C011 1.508(2) . ?
C00J C00L 1.391(2) . ?
C00J C014 1.509(3) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.385(3) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.394(3) . ?
C00N C015 1.509(2) . ?
C00O H00O 0.9500 . ?
C00O C00U 1.415(3) . ?
C00O C00Y 1.418(2) . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00P C00Z 1.507(2) . ?
C00Q H00C 0.9800 . ?
C00Q H00D 0.9800 . ?
C00Q H00E 0.9800 . ?
C00S H00H 0.9800 . ?
C00S H00I 0.9800 . ?
C00S H00J 0.9800 . ?
C00T H00M 0.9800 . ?
C00T H00N 0.9800 . ?
C00T H00P 0.9800 . ?
C00U H00U 0.9500 . ?
C00U C00X 1.429(3) . ?
C00V H00Q 0.9900 . ?
C00V H00R 0.9900 . ?
C00V C012 1.514(2) . ?
C00W H00S 0.9800 . ?
C00W H00T 0.9800 . ?
C00W H00V 0.9800 . ?
C00X H00X 0.9500 . ?
C00X C010 1.406(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C010 1.419(3) . ?
C00Z H00W 0.9900 . ?
C00Z H00Z 0.9900 . ?
C00Z C012 1.510(3) . ?
C010 H010 0.9500 . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H01D 0.9900 . ?
C012 H01E 0.9900 . ?
C013 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C014 H01J 0.9800 . ?
C014 H01K 0.9800 . ?
C015 H01L 0.9800 . ?
C015 H01M 0.9800 . ?
C015 H01N 0.9800 . ?

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
C2 Fe1 Mg1 83.17(6) . . ?
C2 Fe1 C00O 125.14(8) . . ?
C2 Fe1 C00U 164.29(8) . . ?
C2 Fe1 C00X 141.60(8) . . ?
C2 Fe1 C00Y 99.38(8) . . ?
C2 Fe1 C010 107.25(8) . . ?
C00O Fe1 Mg1 80.95(5) . . ?
C00O Fe1 C00X 66.28(7) . . ?
C00O Fe1 C010 66.09(7) . . ?
C1 Fe1 Mg1 78.32(6) . . ?
C1 Fe1 C2 95.42(8) . . ?
C1 Fe1 C00O 131.31(8) . . ?
C1 Fe1 C00U 99.48(8) . . ?
C1 Fe1 C00X 99.72(8) . . ?
C1 Fe1 C00Y 164.62(8) . . ?
C1 Fe1 C010 131.10(8) . . ?
C00U Fe1 Mg1 94.97(5) . . ?
C00U Fe1 C00O 39.47(7) . . ?
C00U Fe1 C00X 39.82(7) . . ?
C00U Fe1 C00Y 66.21(7) . . ?
C00U Fe1 C010 66.08(7) . . ?
C00X Fe1 Mg1 134.38(6) . . ?
C00X Fe1 C010 38.88(8) . . ?
C00Y Fe1 Mg1 107.48(5) . . ?
C00Y Fe1 C00O 39.48(7) . . ?
C00Y Fe1 C00X 65.87(8) . . ?
C00Y Fe1 C010 39.34(7) . . ?
C010 Fe1 Mg1 145.57(5) . . ?
Fe1 Mg1 C1 37.29(4) . . ?
O003 Mg1 Fe1 110.53(4) . . ?
O003 Mg1 N1 99.00(5) . . ?
O003 Mg1 N2 100.53(5) . . ?
O003 Mg1 C1 142.80(5) . . ?
N1 Mg1 Fe1 122.82(4) . . ?
N1 Mg1 C1 114.47(5) . . ?
N2 Mg1 Fe1 125.75(4) . . ?
N2 Mg1 N1 93.26(5) . . ?
N2 Mg1 C1 93.59(5) . . ?
C00P O003 Mg1 123.14(9) . . ?
C00V O003 Mg1 127.45(10) . . ?
C00V O003 C00P 109.37(12) . . ?
C3 N1 Mg1 118.66(11) . . ?
C3 N1 C00D 117.12(12) . . ?
C00D N1 Mg1 124.19(10) . . ?
C008 N2 Mg1 123.34(10) . . ?
C5 N2 Mg1 118.75(10) . . ?
C5 N2 C008 117.82(13) . . ?
C009 C008 N2 120.49(13) . . ?
C009 C008 C00E 119.69(14) . . ?
C00E C008 N2 119.77(13) . . ?
C008 C009 C00Q 121.08(14) . . ?
C00G C009 C008 118.97(14) . . ?
C00G C009 C00Q 119.88(14) . . ?
C5 C4 H4 115.1 . . ?
C3 C4 H4 115.1 . . ?
C3 C4 C5 129.74(15) . . ?
N2 C5 C4 124.31(15) . . ?
N2 C5 C00W 119.57(14) . . ?
C4 C5 C00W 116.13(14) . . ?
N1 C3 C4 124.48(14) . . ?
N1 C3 C00T 119.89(15) . . ?
C4 C3 C00T 115.60(14) . . ?
C00H C00D N1 121.63(14) . . ?
C00H C00D C00J 119.82(15) . . ?
C00J C00D N1 118.53(14) . . ?
C008 C00E C00S 121.48(15) . . ?
C00F C00E C008 119.13(15) . . ?
C00F C00E C00S 119.38(15) . . ?
C00E C00F H00F 118.9 . . ?
C00I C00F C00E 122.13(15) . . ?
C00I C00F H00F 118.9 . . ?
C009 C00G H00G 118.8 . . ?
C00I C00G C009 122.40(15) . . ?
C00I C00G H00G 118.8 . . ?
C00D C00H C00K 119.06(16) . . ?
C00D C00H C013 121.53(15) . . ?
C00K C00H C013 119.36(16) . . ?
C00F C00I C011 120.89(16) . . ?
C00G C00I C00F 117.68(15) . . ?
C00G C00I C011 121.42(17) . . ?
C00D C00J C014 119.97(15) . . ?
C00L C00J C00D 119.20(16) . . ?
C00L C00J C014 120.83(16) . . ?
C00H C00K H00K 118.9 . . ?
C00N C00K C00H 122.16(17) . . ?
C00N C00K H00K 118.9 . . ?
C00J C00L H00L 119.0 . . ?
C00J C00L C00N 121.97(17) . . ?
C00N C00L H00L 119.0 . . ?
O2 C2 Fe1 177.36(15) . . ?
C00K C00N C00L 117.77(16) . . ?
C00K C00N C015 120.79(18) . . ?
C00L C00N C015 121.43(18) . . ?
Fe1 C00O H00O 125.3 . . ?
C00U C00O Fe1 69.93(10) . . ?
C00U C00O H00O 126.1 . . ?
C00U C00O C00Y 107.74(15) . . ?
C00Y C00O Fe1 70.23(10) . . ?
C00Y C00O H00O 126.1 . . ?
O003 C00P H00A 110.8 . . ?
O003 C00P H00B 110.8 . . ?
O003 C00P C00Z 104.82(13) . . ?
H00A C00P H00B 108.9 . . ?
C00Z C00P H00A 110.8 . . ?
C00Z C00P H00B 110.8 . . ?
C009 C00Q H00C 109.5 . . ?
C009 C00Q H00D 109.5 . . ?
C009 C00Q H00E 109.5 . . ?
H00C C00Q H00D 109.5 . . ?
H00C C00Q H00E 109.5 . . ?
H00D C00Q H00E 109.5 . . ?
Fe1 C1 Mg1 64.39(5) . . ?
O1 C1 Fe1 175.97(16) . . ?
O1 C1 Mg1 118.57(12) . . ?
C00E C00S H00H 109.5 . . ?
C00E C00S H00I 109.5 . . ?
C00E C00S H00J 109.5 . . ?
H00H C00S H00I 109.5 . . ?
H00H C00S H00J 109.5 . . ?
H00I C00S H00J 109.5 . . ?
C3 C00T H00M 109.5 . . ?
C3 C00T H00N 109.5 . . ?
C3 C00T H00P 109.5 . . ?
H00M C00T H00N 109.5 . . ?
H00M C00T H00P 109.5 . . ?
H00N C00T H00P 109.5 . . ?
Fe1 C00U H00U 124.3 . . ?
C00O C00U Fe1 70.60(10) . . ?
C00O C00U H00U 126.1 . . ?
C00O C00U C00X 107.86(16) . . ?
C00X C00U Fe1 70.64(10) . . ?
C00X C00U H00U 126.1 . . ?
O003 C00V H00Q 110.7 . . ?
O003 C00V H00R 110.7 . . ?
O003 C00V C012 105.18(14) . . ?
H00Q C00V H00R 108.8 . . ?
C012 C00V H00Q 110.7 . . ?
C012 C00V H00R 110.7 . . ?
C5 C00W H00S 109.5 . . ?
C5 C00W H00T 109.5 . . ?
C5 C00W H00V 109.5 . . ?
H00S C00W H00T 109.5 . . ?
H00S C00W H00V 109.5 . . ?
H00T C00W H00V 109.5 . . ?
Fe1 C00X H00X 125.1 . . ?
C00U C00X Fe1 69.55(10) . . ?
C00U C00X H00X 126.0 . . ?
C010 C00X Fe1 70.98(10) . . ?
C010 C00X C00U 108.07(16) . . ?
C010 C00X H00X 126.0 . . ?
Fe1 C00Y H00Y 124.4 . . ?
C00O C00Y Fe1 70.29(10) . . ?
C00O C00Y H00Y 125.9 . . ?
C00O C00Y C010 108.26(16) . . ?
C010 C00Y Fe1 71.00(10) . . ?
C010 C00Y H00Y 125.9 . . ?
C00P C00Z H00W 111.3 . . ?
C00P C00Z H00Z 111.3 . . ?
C00P C00Z C012 102.53(15) . . ?
H00W C00Z H00Z 109.2 . . ?
C012 C00Z H00W 111.3 . . ?
C012 C00Z H00Z 111.3 . . ?
Fe1 C010 H010 125.8 . . ?
C00X C010 Fe1 70.13(10) . . ?
C00X C010 C00Y 108.06(16) . . ?
C00X C010 H010 126.0 . . ?
C00Y C010 Fe1 69.66(10) . . ?
C00Y C010 H010 126.0 . . ?
C00I C011 H01A 109.5 . . ?
C00I C011 H01B 109.5 . . ?
C00I C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00V C012 H01D 111.2 . . ?
C00V C012 H01E 111.2 . . ?
C00Z C012 C00V 102.58(14) . . ?
C00Z C012 H01D 111.2 . . ?
C00Z C012 H01E 111.2 . . ?
H01D C012 H01E 109.2 . . ?
C00H C013 H01F 109.5 . . ?
C00H C013 H01G 109.5 . . ?
C00H C013 H01H 109.5 . . ?
H01F C013 H01G 109.5 . . ?
H01F C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
C00J C014 H01I 109.5 . . ?
C00J C014 H01J 109.5 . . ?
C00J C014 H01K 109.5 . . ?
H01I C014 H01J 109.5 . . ?
H01I C014 H01K 109.5 . . ?
H01J C014 H01K 109.5 . . ?
C00N C015 H01L 109.5 . . ?
C00N C015 H01M 109.5 . . ?
C00N C015 H01N 109.5 . . ?
H01L C015 H01M 109.5 . . ?
H01L C015 H01N 109.5 . . ?
H01M C015 H01N 109.5 . . ?

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 C00O C00U C00X 61.13(12) . . . . ?
Fe1 C00O C00Y C010 -61.16(12) . . . . ?
Fe1 C00U C00X C010 60.82(13) . . . . ?
Fe1 C00X C010 C00Y 59.57(13) . . . . ?
Fe1 C00Y C010 C00X -59.87(13) . . . . ?
Mg1 O003 C00P C00Z -168.54(11) . . . . ?
Mg1 O003 C00V C012 -166.49(11) . . . . ?
Mg1 N1 C3 C4 14.8(2) . . . . ?
Mg1 N1 C3 C00T -167.17(12) . . . . ?
Mg1 N1 C00D C00H 83.48(17) . . . . ?
Mg1 N1 C00D C00J -94.87(15) . . . . ?
Mg1 N2 C008 C009 -74.93(17) . . . . ?
Mg1 N2 C008 C00E 102.52(15) . . . . ?
Mg1 N2 C5 C4 -14.9(2) . . . . ?
Mg1 N2 C5 C00W 165.18(11) . . . . ?
O003 C00P C00Z C012 -32.87(18) . . . . ?
O003 C00V C012 C00Z -31.36(19) . . . . ?
N1 C00D C00H C00K -178.73(14) . . . . ?
N1 C00D C00H C013 3.9(2) . . . . ?
N1 C00D C00J C00L 179.85(14) . . . . ?
N1 C00D C00J C014 -0.4(2) . . . . ?
N2 C008 C009 C00G 176.68(14) . . . . ?
N2 C008 C009 C00Q -6.3(2) . . . . ?
N2 C008 C00E C00F -176.65(15) . . . . ?
N2 C008 C00E C00S 4.6(2) . . . . ?
C008 N2 C5 C4 168.47(14) . . . . ?
C008 N2 C5 C00W -11.4(2) . . . . ?
C008 C009 C00G C00I 0.3(2) . . . . ?
C008 C00E C00F C00I -0.4(3) . . . . ?
C009 C008 C00E C00F 0.8(2) . . . . ?
C009 C008 C00E C00S -177.93(15) . . . . ?
C009 C00G C00I C00F 0.1(3) . . . . ?
C009 C00G C00I C011 -179.53(17) . . . . ?
C5 N2 C008 C009 101.50(17) . . . . ?
C5 N2 C008 C00E -81.05(19) . . . . ?
C5 C4 C3 N1 13.5(3) . . . . ?
C5 C4 C3 C00T -164.64(16) . . . . ?
C3 N1 C00D C00H -94.73(18) . . . . ?
C3 N1 C00D C00J 86.92(18) . . . . ?
C3 C4 C5 N2 -13.4(3) . . . . ?
C3 C4 C5 C00W 166.44(16) . . . . ?
C00D N1 C3 C4 -166.93(15) . . . . ?
C00D N1 C3 C00T 11.1(2) . . . . ?
C00D C00H C00K C00N -1.0(3) . . . . ?
C00D C00J C00L C00N -1.2(2) . . . . ?
C00E C008 C009 C00G -0.8(2) . . . . ?
C00E C008 C009 C00Q 176.20(15) . . . . ?
C00E C00F C00I C00G -0.1(3) . . . . ?
C00E C00F C00I C011 179.58(17) . . . . ?
C00H C00D C00J C00L 1.5(2) . . . . ?
C00H C00D C00J C014 -178.80(15) . . . . ?
C00H C00K C00N C00L 1.3(3) . . . . ?
C00H C00K C00N C015 -178.34(16) . . . . ?
C00J C00D C00H C00K -0.4(2) . . . . ?
C00J C00D C00H C013 -177.81(15) . . . . ?
C00J C00L C00N C00K -0.2(2) . . . . ?
C00J C00L C00N C015 179.46(16) . . . . ?
C2 Fe1 C1 Mg1 -81.85(6) . . . . ?
C00O Fe1 C1 Mg1 66.70(9) . . . . ?
C00O C00U C00X Fe1 -61.11(12) . . . . ?
C00O C00U C00X C010 -0.3(2) . . . . ?
C00O C00Y C010 Fe1 60.71(12) . . . . ?
C00O C00Y C010 C00X 0.8(2) . . . . ?
C00P O003 C00V C012 11.16(19) . . . . ?
C00P C00Z C012 C00V 39.25(18) . . . . ?
C00Q C009 C00G C00I -176.71(16) . . . . ?
C00S C00E C00F C00I 178.39(16) . . . . ?
C00U Fe1 C1 Mg1 93.16(6) . . . . ?
C00U C00O C00Y Fe1 60.14(12) . . . . ?
C00U C00O C00Y C010 -1.0(2) . . . . ?
C00U C00X C010 Fe1 -59.92(12) . . . . ?
C00U C00X C010 C00Y -0.3(2) . . . . ?
C00V O003 C00P C00Z 13.69(18) . . . . ?
C00X Fe1 C1 Mg1 133.57(6) . . . . ?
C00Y Fe1 C1 Mg1 113.9(3) . . . . ?
C00Y C00O C00U Fe1 -60.33(12) . . . . ?
C00Y C00O C00U C00X 0.8(2) . . . . ?
C010 Fe1 C1 Mg1 159.59(8) . . . . ?
C013 C00H C00K C00N 176.46(16) . . . . ?
C014 C00J C00L C00N 179.07(16) . . . . ?

_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 1.193
_oxdiff_exptl_absorpt_empirical_full_min 0.864
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fg177_p-1
_database_code_depnum_ccdc_archive 'CCDC 2529865'
loop_
_audit_author_name
_audit_author_address
'Franziska Gilch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2025-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Fp*P4Ph2B
_chemical_formula_moiety         'C24 H25 B Fe O2 P4'
_chemical_formula_sum            'C24 H25 B Fe O2 P4'
_chemical_formula_weight         535.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H25BFeO2P4
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'
B B 0.0090 0.0039 '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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0011(2)
_cell_length_b                   11.2017(3)
_cell_length_c                   14.1141(3)
_cell_angle_alpha                69.526(2)
_cell_angle_beta                 78.765(2)
_cell_angle_gamma                71.192(2)
_cell_volume                     1256.59(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32645
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.4710
_cell_measurement_theta_min      3.3310
_shelx_estimated_absorpt_T_max   0.471
_shelx_estimated_absorpt_T_min   0.260
_exptl_absorpt_coefficient_mu    7.376
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 4 -6 0.0855
5 0 -1 0.1368
-2 -4 5 0.0336
-5 -2 4 0.0600
-4 3 -3 0.1109
-1 -1 -9 0.0507
3 -2 -6 0.0989
0 1 9 0.0429
0 7 1 0.0905
6 1 2 0.1342

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
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
0.8973 3.8785 -5.5331 -0.2228 -0.9300 0.2923
5.3396 -0.4894 -0.5969 -0.0776 -0.3407 -0.9370
-2.0896 -3.6083 5.4457 0.2316 0.9707 -0.0648
-4.7523 -1.7790 3.5689 0.1863 0.7912 0.5824
-3.9479 2.7233 -2.7978 -0.0677 -0.2684 0.9609
-1.2041 -0.8684 -8.8723 0.4552 -0.8374 0.3027
3.4150 -2.3346 -5.6406 0.3569 -0.6493 -0.6716
-0.2170 1.4758 8.8812 -0.4786 0.8780 -0.0091
0.2686 6.7950 0.7956 -0.7445 -0.4085 0.5280
5.7555 1.2793 2.0693 -0.3728 -0.1987 -0.9064

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48127
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.178
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00  78.00   0.50    0.06    --   79.75-116.00-126.71   58
  2  ω     46.00  94.00   0.50    0.06    --   62.91-174.00 -75.00   96
  3  ω     59.00  84.00   0.50    0.06    --   75.92-174.00 -75.00   50
  4  ω     38.00  70.00   0.50    0.06    --   62.91 -95.00-150.00   64
  5  ω     41.00  94.00   0.50    0.06    --   79.75-114.00 -52.92  106
  6  ω     43.00  69.00   0.50    0.06    --   62.91-115.00  64.00   52
  7  ω     25.00  55.00   0.50    0.06    --   62.91 -95.00   0.00   60
  8  ω     70.00  97.00   0.50    0.06    --   75.92-115.00  64.00   54
  9  ω     41.00  66.00   0.50    0.06    --   75.47-115.00  64.00   50
 10  ω     28.00  54.00   0.50    0.06    --   62.91 -95.00 120.00   52
 11  ω     51.00 112.00   0.50    0.06    --   79.75  -1.00  53.90  122
 12  ω     52.00  78.00   0.50    0.06    --   79.75  -3.00  19.15   52
 13  ω     41.00  67.00   0.50    0.06    --   79.75  -4.00  -4.87   52
 14  ω     45.00  77.00   0.50    0.06    --   79.75  -3.00 -46.38   64
 15  ω     55.00  80.00   0.50    0.06    --   79.75  -4.00-172.94   50
 16  ω     64.00  89.00   0.50    0.06    --   62.91 174.00 -66.00   50
 17  ω     56.00  81.00   0.50    0.06    --   75.47 174.00 -66.00   50
 18  ω     84.00 109.00   0.50    0.06    --   75.47   0.00 150.00   50
 19  ω     68.00  93.00   0.50    0.06    --   62.00  72.00 155.56   50
 20  ω     64.00  89.00   0.50    0.06    --   58.00  72.00 119.07   50
 21  ω     61.00  86.00   0.50    0.06    --   54.00  71.00  -3.86   50
 22  ω     61.00  86.00   0.50    0.06    --   54.00  71.00-164.64   50
 23  ω     60.00  85.00   0.50    0.06    --   54.00  72.00-156.25   50
 24  ω     60.00  85.00   0.50    0.06    --   54.00  73.00-147.54   50
 25  ω     61.00  86.00   0.50    0.06    --   54.00  70.00-172.86   50
 26  ω     69.00  95.00   0.50    0.06    --   62.00  70.00-138.61   52
 27  ω     69.00  94.00   0.50    0.06    --   62.00  71.00 -95.75   50
 28  ω     69.00  94.00   0.50    0.06    --   62.00  70.00 -13.05   50
 29  ω     62.00  87.00   0.50    0.06    --   54.00  69.00 -28.54   50
 30  ω     71.00  96.00   0.50    0.06    --   62.00  64.00  26.19   50
 31  ω     66.00  91.00   0.50    0.06    --   58.00  69.00  50.60   50
 32  ω     67.00  92.00   0.50    0.06    --   58.00  63.00  68.82   50
 33  ω     68.00  93.00   0.50    0.06    --   58.00  60.00  54.51   50
 34  ω     67.00  92.00   0.50    0.06    --   58.00  64.00  33.97   50
 35  ω     63.00  88.00   0.50    0.06    --   54.00  63.00 -54.80   50
 36  ω     67.00  92.00   0.50    0.06    --   58.00  63.00-106.11   50
 37  ω     95.00 120.00   0.50    0.06    --   79.75  36.00-150.90   50
 38  ω     63.00  88.00   0.50    0.06    --   79.75  20.00 -33.84   50
 39  ω     90.00 115.00   0.50    0.06    --   79.75  15.00 -39.06   50
 40  ω     96.00 126.00   0.50    0.06    --   79.75  20.00 -33.84   60
 41  ω     50.00  75.00   0.50    0.06    --   79.75  15.00 -39.06   50
 42  ω     71.00 121.00   0.50    0.06    --   79.75  24.00  36.90  100
 43  ω     88.00 120.00   0.50    0.06    --   79.75   6.00 112.04   64
 44  ω     81.00 108.00   0.50    0.06    --   62.91  15.00 150.00   54
 45  ω     89.00 115.00   0.50    0.06    --   79.75  24.00 169.06   52
 46  ω     74.00 124.00   0.50    0.06    --   79.75  14.00 135.58  100
 47  ω     42.00  71.00   0.50    0.06    --   62.91  15.00 150.00   58
 48  ω     40.00  66.00   0.50    0.06    --   75.47   0.00 150.00   52
 49  ω     57.00  82.00   0.50    0.06    --   79.75   6.00 112.04   50
 50  ω     43.00 117.00   0.50    0.06    --   79.75   1.00-131.38  148
 51  ω     59.00  84.00   0.50    0.06    --   50.00  62.00-100.94   50
 52  ω     37.00  62.00   0.50    0.06    --   34.00  77.00 -37.29   50
 53  ω     39.00  64.00   0.50    0.06    --   34.00  75.00   1.41   50
 54  ω     33.00  58.00   0.50    0.06    --   30.00  77.00  30.67   50
 55  ω     34.00  59.00   0.50    0.06    --   30.00  76.00  99.07   50
 56  ω     43.00  68.00   0.50    0.06    --   38.00  75.00 119.81   50
 57  ω     31.00  56.00   0.50    0.06    --   26.00  75.00  77.48   50
 58  ω     44.00  69.00   0.50    0.06    --   38.00  73.00 149.76   50
 59  ω     36.00  61.00   0.50    0.06    --   30.00  72.00 151.87   50
 60  ω     44.00  69.00   0.50    0.06    --   38.00  72.00  89.88   50
 61  ω     42.00  67.00   0.50    0.06    --   38.00  76.00  53.40   50
 62  ω     27.00  52.00   0.50    0.06    --   22.00  75.00   0.92   50
 63  ω     39.00  64.00   0.50    0.06    --   34.00  75.00 -73.41   50
 64  ω     48.00  73.00   0.50    0.06    --   42.00  72.00-128.12   50
 65  ω     36.00  61.00   0.50    0.06    --   30.00  72.00-170.03   50
 66  ω     52.00  77.00   0.50    0.06    --   46.00  72.00  13.84   50
 67  ω     48.00  73.00   0.50    0.06    --   42.00  72.00  23.56   50
 68  ω     49.00  74.00   0.50    0.06    --   42.00  71.00 171.30   50
 69  ω     48.00  73.00   0.50    0.06    --   42.00  72.00 178.56   50
 70  ω     50.00  75.00   0.50    0.06    --   42.00  69.00 145.76   50
 71  ω     49.00  74.00   0.50    0.06    --   42.00  71.00 121.03   50
 72  ω     50.00  75.00   0.50    0.06    --   42.00  69.00 151.06   50
 73  ω     57.00  82.00   0.50    0.06    --   50.00  71.00 -88.56   50
 74  ω     45.00  70.00   0.50    0.06    --   38.00  70.00-138.29   50
 75  ω     46.00  71.00   0.50    0.06    --   38.00  69.00-148.46   50
 76  ω     34.00  59.00   0.50    0.06    --   26.00  69.00-127.37   50
 77  ω     33.00  58.00   0.50    0.06    --   26.00  70.00-114.87   50
 78  ω     38.00  63.00   0.50    0.06    --   30.00  69.00-103.42   50
 79  ω     42.00  67.00   0.50    0.06    --   34.00  68.00 -93.66   50
 80  ω     38.00  63.00   0.50    0.06    --   30.00  67.00-178.17   50
 81  ω     54.00  79.00   0.50    0.06    --   46.00  67.00 -13.19   50
 82  ω     46.00  71.00   0.50    0.06    --   38.00  67.00 -86.05   50
 83  ω     46.00  71.00   0.50    0.06    --   38.00  67.00 -18.69   50
 84  ω     46.00  71.00   0.50    0.06    --   38.00  67.00  56.16   50
 85  ω     54.00  79.00   0.50    0.06    --   46.00  67.00 164.59   50
 86  ω     54.00  79.00   0.50    0.06    --   46.00  68.00 121.01   50
 87  ω     16.00  41.00   0.50    0.06    --   18.00  86.00  19.34   50
 88  ω     17.00  42.00   0.50    0.06    --   22.00  90.00  75.07   50
 89  ω      2.00  27.00   0.50    0.06    --   10.00  95.00  85.27   50
 90  ω     16.00  41.00   0.50    0.06    --   18.00  86.00 134.79   50
 91  ω     12.00  37.00   0.50    0.06    --   18.00  92.00 -44.79   50
 92  ω      8.00  34.00   0.50    0.06    --   14.00  93.00-120.73   52
 93  ω     14.00  39.00   0.50    0.06    --   18.00  89.00-165.63   50
 94  ω    -95.00 -70.00   0.50    0.06    --  -63.46 174.00 -66.00   50
 95  ω   -118.00 -92.00   0.50    0.06    --  -78.25 145.00-124.81   52
 96  ω    -69.00 -40.00   0.50    0.06    --  -78.25 145.00-124.81   58
 97  ω    -62.00 -36.00   0.50    0.06    --  -78.25 138.00-170.53   52
 98  ω    -76.00 -51.00   0.50    0.06    --  -73.68 174.00 -66.00   50
 99  ω   -114.00 -83.00   0.50    0.06    --  -78.25 138.00-170.53   62
100  ω    -91.00 -66.00   0.50    0.06    --  -76.42 174.00 -66.00   50
101  ω    -52.00 -21.00   0.50    0.06    --  -63.46 125.00 -90.00   62
102  ω    -77.00 -49.00   0.50    0.06    --  -78.25 139.00  -5.28   56
103  ω   -110.00 -40.00   0.50    0.06    --  -78.25 137.00 158.06  140
104  ω   -111.00 -38.00   0.50    0.06    --  -78.25 134.00  23.53  146
105  ω   -115.00 -90.00   0.50    0.06    --  -78.25 139.00  -5.28   50
106  ω    -78.00 -51.00   0.50    0.06    --  -63.46 125.00  90.00   54
107  ω    -61.00 -36.00   0.50    0.06    --  -78.25 125.00 -22.34   50
108  ω   -100.00 -34.00   0.50    0.06    --  -73.68 125.00   0.00  132
109  ω   -105.00 -79.00   0.50    0.06    --  -78.25 125.00 -22.34   52
110  ω    -86.00 -60.00   0.50    0.06    --  -63.46 125.00 -90.00   52
111  ω    -72.00 -21.00   0.50    0.06    --  -63.46 125.00-150.00  102
112  ω    -92.00 -35.00   0.50    0.06    --  -76.42 125.00-120.00  114
113  ω    -74.00 -47.00   0.50    0.06    --  -78.25 123.00 -99.59   54
114  ω    -84.00 -52.00   0.50    0.06    --  -78.25 124.00   0.78   64
115  ω    -61.00 -36.00   0.50    0.06    --  -78.25 124.00  62.97   50
116  ω    -47.00 -21.00   0.50    0.06    --  -63.46 125.00  90.00   52
117  ω    -88.00 -39.00   0.50    0.06    --  -78.25 120.00  93.33   98
118  ω    -97.00 -66.00   0.50    0.06    --  -78.25 124.00  62.97   62
119  ω    -76.00 -39.00   0.50    0.06    --  -78.25 118.00  79.28   74
120  ω    -63.00 -38.00   0.50    0.06    --  -78.25 117.00 131.93   50
121  ω   -100.00 -71.00   0.50    0.06    --  -78.25 117.00 131.93   58
122  ω    -64.00 -38.00   0.50    0.06    --  -78.25 121.00 -54.48   52
123  ω    -73.00 -38.00   0.50    0.06    --  -78.25 116.00 -74.28   70
124  ω    -75.00 -47.00   0.50    0.06    --  -78.25 119.00-161.79   56
125  ω   -101.00 -71.00   0.50    0.06    --  -78.25 121.00 -54.48   60
126  ω    -67.00 -41.00   0.50    0.06    --  -78.25 116.00 -28.35   52
127  ω    -97.00 -71.00   0.50    0.06    --  -78.25 113.00 123.15   52
128  ω    -68.00 -42.00   0.50    0.06    --  -63.46 115.00 153.00   52
129  ω    -94.00 -58.00   0.50    0.06    --  -73.68 115.00 153.00   72
130  ω    -91.00 -66.00   0.50    0.06    --  -76.42 115.00 153.00   50
131  ω    -63.00 -38.00   0.50    0.06    --  -78.25 113.00 123.15   50
132  ω    -74.00 -47.00   0.50    0.06    --  -78.25  90.00 -24.26   54
133  ω    -49.00 -24.00   0.50    0.06    --  -10.00 144.00  -0.53   50
134  ω    -28.00  -3.00   0.50    0.06    --  -10.00 110.00-138.85   50
135  ω    -19.00   6.00   0.50    0.06    --   -6.00 103.00 161.72   50
136  ω    -99.00 -36.00   0.50    0.06    --  -73.68   0.00-120.00  126
137  ω    -97.00 -41.00   0.50    0.06    --  -63.46   0.00-180.00  112
138  ω   -105.00 -80.00   0.50    0.06    --  -78.25 -79.00-152.04   50
139  ω   -105.00 -80.00   0.50    0.06    --  -78.25 -79.00 -10.78   50
140  ω   -107.00 -80.00   0.50    0.06    --  -78.25 -79.00  85.73   54
141  ω   -110.00 -80.00   0.50    0.06    --  -78.25 -79.00 123.58   60
142  ω   -105.00 -80.00   0.50    0.06    --  -78.25 -79.00 139.13   50
143  ω   -112.00 -86.00   0.50    0.06    --  -78.25 -78.00 105.40   52
144  ω   -108.00 -83.00   0.50    0.06    --  -78.25 -78.00  13.23   50
145  ω   -106.00 -81.00   0.50    0.06    --  -78.25 -77.00  -1.95   50
146  ω   -106.00 -80.00   0.50    0.06    --  -78.00 -78.00 -85.10   52
147  ω   -109.00 -79.00   0.50    0.06    --  -74.00 -74.00-173.62   60
148  ω   -109.00 -83.00   0.50    0.06    --  -78.25 -75.00 -99.94   52
149  ω   -102.00 -76.00   0.50    0.06    --  -70.00 -73.00 -89.09   52
150  ω   -109.00 -84.00   0.50    0.06    --  -78.25 -76.00 -17.71   50
151  ω   -101.00 -75.00   0.50    0.06    --  -70.00 -73.00 -38.66   52
152  ω   -101.00 -75.00   0.50    0.06    --  -70.00 -73.00 -56.63   52
153  ω   -101.00 -75.00   0.50    0.06    --  -70.00 -73.00-137.83   52
154  ω   -101.00 -75.00   0.50    0.06    --  -70.00 -74.00   2.64   52
155  ω    -93.00 -67.00   0.50    0.06    --  -58.00 -73.00 142.59   52
156  ω   -101.00 -75.00   0.50    0.06    --  -70.00 -75.00 146.51   52
157  ω   -102.00 -76.00   0.50    0.06    --  -70.00 -73.00 129.27   52
158  ω   -102.00 -76.00   0.50    0.06    --  -70.00 -74.00  69.96   52
159  ω   -114.00 -86.00   0.50    0.06    --  -78.25 -68.00  89.09   56
160  ω   -101.00 -75.00   0.50    0.06    --  -66.00 -67.00 100.03   52
161  ω   -111.00 -86.00   0.50    0.06    --  -78.25 -67.00 168.76   50
162  ω   -112.00 -86.00   0.50    0.06    --  -78.25 -68.00  63.80   52
163  ω   -114.00 -87.00   0.50    0.06    --  -78.25 -65.00  54.95   54
164  ω    -89.00 -63.00   0.50    0.06    --  -54.00 -64.00  59.28   52
165  ω   -117.00 -88.00   0.50    0.06    --  -78.25 -64.00  99.94   58
166  ω   -115.00 -86.00   0.50    0.06    --  -78.25 -67.00  25.65   58
167  ω    -95.00 -63.00   0.50    0.06    --  -54.00 -63.00 147.04   64
168  ω   -110.00 -85.00   0.50    0.06    --  -74.00 -63.00 -25.22   50
169  ω   -120.00 -89.00   0.50    0.06    --  -78.25 -56.00  36.21   62
170  ω   -114.00 -87.00   0.50    0.06    --  -78.25 -63.00 -47.31   54
171  ω   -122.00 -96.00   0.50    0.06    --  -78.25 -48.00 -25.72   52
172  ω   -116.00 -87.00   0.50    0.06    --  -74.00 -42.00 126.98   58
173  ω   -116.00 -90.00   0.50    0.06    --  -78.25 -71.00 -63.88   52
174  ω   -100.00 -74.00   0.50    0.06    --  -62.00 -60.00 -88.24   52
175  ω   -111.00 -86.00   0.50    0.06    --  -78.25 -66.00-156.18   50
176  ω   -107.00 -80.00   0.50    0.06    --  -78.25 -81.00-128.36   54
177  ω   -118.00 -93.00   0.50    0.06    --  -76.42-125.00 -90.00   50
178  ω   -116.00 -91.00   0.50    0.06    --  -76.42-125.00-150.00   50
179  ω   -107.00 -79.00   0.50    0.06    --  -78.25 -84.00-107.85   56
180  ω    -82.00 -57.00   0.50    0.06    --  -76.42-174.00 -75.00   50
181  ω    -79.00 -53.00   0.50    0.06    --  -63.46-174.00 -75.00   52
182  ω   -108.00 -79.00   0.50    0.06    --  -78.25 -82.00-165.21   58
183  ω   -110.00 -84.00   0.50    0.06    --  -78.25 -84.00 -41.00   52
184  ω   -107.00 -48.00   0.50    0.06    --  -78.25-175.00   0.72  118
185  ω   -108.00 -82.00   0.50    0.06    --  -78.25 -85.00 165.12   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0282320000
_diffrn_orient_matrix_UB_12      -0.1040896000
_diffrn_orient_matrix_UB_13      -0.0372813000
_diffrn_orient_matrix_UB_21      -0.0580798000
_diffrn_orient_matrix_UB_22      -0.0706064000
_diffrn_orient_matrix_UB_23      0.1091734000
_diffrn_orient_matrix_UB_31      -0.1697158000
_diffrn_orient_matrix_UB_32      0.0867042000
_diffrn_orient_matrix_UB_33      -0.0195745000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4801
_reflns_number_total             5032
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.051
_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)+(0.0516P)²+0.2638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0821
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J),
 C00N(H00N), C00R(H00R), C00T(H00T), C00V(H00V)
2.b Idealised Me refined as rotating group:
 C00O(H00b,H00c,H00d), C00P(H00e,H00f,H00k), C00Q(H00l,H00m,H00o), C00S(H00p,
 H00q,H00s), C00W(H00u,H00w,H00x)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.68895(3) 0.53196(2) 0.21934(2) 0.01790(9) Uani 1 1 d . . . . .
P1 P 0.70877(5) 0.73506(4) 0.19614(3) 0.01798(10) Uani 1 1 d . . . . .
P4 P 0.74572(6) 0.97954(4) 0.15707(3) 0.02597(12) Uani 1 1 d . . . . .
P3 P 0.69342(6) 0.89637(4) 0.05063(3) 0.02738(12) Uani 1 1 d . . . . .
P2 P 0.91725(6) 0.80566(5) 0.12089(4) 0.02971(12) Uani 1 1 d . . . . .
O1 O 0.67390(17) 0.46458(13) 0.43956(9) 0.0335(3) Uani 1 1 d . . . . .
O2 O 1.03013(17) 0.44641(14) 0.18006(11) 0.0402(3) Uani 1 1 d . . . . .
C008 C 0.4544(2) 0.90809(16) 0.29637(12) 0.0212(3) Uani 1 1 d . . . . .
C009 C 0.8652(2) 0.70562(16) 0.40318(13) 0.0241(4) Uani 1 1 d . . . . .
H009 H 0.905392 0.652600 0.359125 0.029 Uiso 1 1 calc R U . . .
C00A C 0.9402(2) 0.67344(17) 0.48927(13) 0.0271(4) Uani 1 1 d . . . . .
H00A H 1.029649 0.598514 0.503806 0.033 Uiso 1 1 calc R U . . .
C2 C 0.8963(2) 0.48033(17) 0.19603(12) 0.0259(4) Uani 1 1 d . . . . .
C00C C 0.7317(2) 0.81418(15) 0.37919(11) 0.0206(3) Uani 1 1 d . . . . .
C1 C 0.6835(2) 0.49418(16) 0.35275(12) 0.0236(4) Uani 1 1 d . . . . .
C00E C 0.4633(2) 0.49947(17) 0.24126(12) 0.0243(4) Uani 1 1 d . . . . .
C00F C 0.6637(2) 0.42620(16) 0.12825(12) 0.0238(4) Uani 1 1 d . . . . .
C00G C 0.3755(2) 0.83204(17) 0.37969(13) 0.0272(4) Uani 1 1 d . . . . .
H00G H 0.435787 0.757644 0.427522 0.033 Uiso 1 1 calc R U . . .
C00H C 0.7543(2) 0.85814(18) 0.53296(12) 0.0278(4) Uani 1 1 d . . . . .
H00H H 0.715931 0.911327 0.576960 0.033 Uiso 1 1 calc R U . . .
C00I C 0.8856(2) 0.74998(18) 0.55443(12) 0.0271(4) Uani 1 1 d . . . . .
H00I H 0.937747 0.728392 0.613098 0.033 Uiso 1 1 calc R U . . .
C00J C 0.6786(2) 0.88892(17) 0.44710(12) 0.0235(3) Uani 1 1 d . . . . .
H00J H 0.588011 0.962929 0.433883 0.028 Uiso 1 1 calc R U . . .
C00K C 0.5958(2) 0.56555(17) 0.08304(12) 0.0231(4) Uani 1 1 d . . . . .
C00L C 0.4705(2) 0.61072(17) 0.15320(12) 0.0226(3) Uani 1 1 d . . . . .
C00M C 0.5834(2) 0.38508(17) 0.22612(12) 0.0263(4) Uani 1 1 d . . . . .
C00N C 0.3589(2) 1.01724(18) 0.23003(13) 0.0290(4) Uani 1 1 d . . . . .
H00N H 0.407296 1.072183 0.173242 0.035 Uiso 1 1 calc R U . . .
C00O C 0.3398(2) 0.5008(2) 0.32962(14) 0.0341(4) Uani 1 1 d . . . . .
H00B H 0.381190 0.429811 0.390223 0.051 Uiso 1 1 calc R U . . .
H00C H 0.246130 0.487036 0.314322 0.051 Uiso 1 1 calc R U . . .
H00D H 0.311552 0.586604 0.341990 0.051 Uiso 1 1 calc R U . . .
C00P C 0.6365(2) 0.64452(19) -0.02383(12) 0.0308(4) Uani 1 1 d . . . . .
H00E H 0.583972 0.738873 -0.033722 0.046 Uiso 1 1 calc R U . . .
H00F H 0.601321 0.615523 -0.071477 0.046 Uiso 1 1 calc R U . . .
H00K H 0.750896 0.630737 -0.036073 0.046 Uiso 1 1 calc R U . . .
C00Q C 0.3562(2) 0.74580(18) 0.13544(14) 0.0307(4) Uani 1 1 d . . . . .
H00L H 0.329258 0.768336 0.198959 0.046 Uiso 1 1 calc R U . . .
H00M H 0.260388 0.746356 0.111914 0.046 Uiso 1 1 calc R U . . .
H00O H 0.404100 0.811130 0.083823 0.046 Uiso 1 1 calc R U . . .
C00R C 0.1952(3) 1.0483(2) 0.24426(16) 0.0396(5) Uani 1 1 d . . . . .
H00R H 0.133590 1.123530 0.197711 0.048 Uiso 1 1 calc R U . . .
C00S C 0.7921(3) 0.33892(19) 0.07705(14) 0.0350(4) Uani 1 1 d . . . . .
H00P H 0.859178 0.391248 0.028856 0.052 Uiso 1 1 calc R U . . .
H00Q H 0.745048 0.302032 0.040622 0.052 Uiso 1 1 calc R U . . .
H00S H 0.855772 0.266491 0.128240 0.052 Uiso 1 1 calc R U . . .
C00T C 0.2130(2) 0.8622(2) 0.39415(16) 0.0375(5) Uani 1 1 d . . . . .
H00T H 0.163538 0.808481 0.451227 0.045 Uiso 1 1 calc R U . . .
B1 B 0.6414(2) 0.86033(17) 0.27985(13) 0.0207(4) Uani 1 1 d . . . . .
C00V C 0.1224(3) 0.9694(2) 0.32646(18) 0.0432(5) Uani 1 1 d . . . . .
H00V H 0.010661 0.989150 0.335990 0.052 Uiso 1 1 calc R U . . .
C00W C 0.6098(3) 0.24604(18) 0.29702(14) 0.0382(5) Uani 1 1 d . . . . .
H00U H 0.718322 0.194721 0.283938 0.057 Uiso 1 1 calc R U . . .
H00W H 0.536298 0.204874 0.286103 0.057 Uiso 1 1 calc R U . . .
H00X H 0.592113 0.247615 0.367370 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2434(4) . ?
Fe1 C2 1.768(2) . ?
Fe1 C1 1.7739(17) . ?
Fe1 C00E 2.1225(17) . ?
Fe1 C00F 2.1119(15) . ?
Fe1 C00K 2.1130(16) . ?
Fe1 C00L 2.1303(18) . ?
Fe1 C00M 2.1170(16) . ?
P1 P3 2.2035(5) . ?
P1 P2 2.2063(6) . ?
P1 B1 2.0160(18) . ?
P4 P3 2.2100(6) . ?
P4 P2 2.2108(7) . ?
P4 B1 2.0551(18) . ?
P3 P2 2.1974(7) . ?
O1 C1 1.145(2) . ?
O2 C2 1.142(2) . ?
C008 C00G 1.406(2) . ?
C008 C00N 1.395(2) . ?
C008 B1 1.590(3) . ?
C009 H009 0.9500 . ?
C009 C00A 1.385(2) . ?
C009 C00C 1.402(3) . ?
C00A H00A 0.9500 . ?
C00A C00I 1.388(3) . ?
C00C C00J 1.405(2) . ?
C00C B1 1.600(2) . ?
C00E C00L 1.428(2) . ?
C00E C00M 1.437(3) . ?
C00E C00O 1.501(2) . ?
C00F C00K 1.434(2) . ?
C00F C00M 1.423(2) . ?
C00F C00S 1.501(2) . ?
C00G H00G 0.9500 . ?
C00G C00T 1.382(3) . ?
C00H H00H 0.9500 . ?
C00H C00I 1.384(3) . ?
C00H C00J 1.389(2) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K C00L 1.434(2) . ?
C00K C00P 1.501(2) . ?
C00L C00Q 1.497(3) . ?
C00M C00W 1.499(2) . ?
C00N H00N 0.9500 . ?
C00N C00R 1.391(3) . ?
C00O H00B 0.9800 . ?
C00O H00C 0.9800 . ?
C00O H00D 0.9800 . ?
C00P H00E 0.9800 . ?
C00P H00F 0.9800 . ?
C00P H00K 0.9800 . ?
C00Q H00L 0.9800 . ?
C00Q H00M 0.9800 . ?
C00Q H00O 0.9800 . ?
C00R H00R 0.9500 . ?
C00R C00V 1.385(3) . ?
C00S H00P 0.9800 . ?
C00S H00Q 0.9800 . ?
C00S H00S 0.9800 . ?
C00T H00T 0.9500 . ?
C00T C00V 1.375(3) . ?
C00V H00V 0.9500 . ?
C00W H00U 0.9800 . ?
C00W H00W 0.9800 . ?
C00W H00X 0.9800 . ?

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
C2 Fe1 P1 88.05(6) . . ?
C2 Fe1 C1 96.53(8) . . ?
C2 Fe1 C00E 151.60(7) . . ?
C2 Fe1 C00F 90.66(7) . . ?
C2 Fe1 C00K 106.61(7) . . ?
C2 Fe1 C00L 145.48(7) . . ?
C2 Fe1 C00M 111.99(8) . . ?
C1 Fe1 P1 90.48(5) . . ?
C1 Fe1 C00E 88.69(7) . . ?
C1 Fe1 C00F 132.26(7) . . ?
C1 Fe1 C00K 154.68(7) . . ?
C1 Fe1 C00L 117.98(7) . . ?
C1 Fe1 C00M 95.63(7) . . ?
C00E Fe1 P1 119.90(5) . . ?
C00E Fe1 C00L 39.24(6) . . ?
C00F Fe1 P1 137.03(5) . . ?
C00F Fe1 C00E 65.95(7) . . ?
C00F Fe1 C00K 39.70(6) . . ?
C00F Fe1 C00L 66.25(7) . . ?
C00F Fe1 C00M 39.32(6) . . ?
C00K Fe1 P1 100.27(5) . . ?
C00K Fe1 C00E 66.06(6) . . ?
C00K Fe1 C00L 39.49(6) . . ?
C00K Fe1 C00M 66.50(6) . . ?
C00L Fe1 P1 92.17(5) . . ?
C00M Fe1 P1 158.12(6) . . ?
C00M Fe1 C00E 39.61(7) . . ?
C00M Fe1 C00L 66.42(7) . . ?
P3 P1 Fe1 125.31(2) . . ?
P3 P1 P2 59.78(2) . . ?
P2 P1 Fe1 124.61(2) . . ?
B1 P1 Fe1 134.90(5) . . ?
B1 P1 P3 93.53(5) . . ?
B1 P1 P2 92.91(6) . . ?
P3 P4 P2 59.61(2) . . ?
B1 P4 P3 92.26(5) . . ?
B1 P4 P2 91.72(6) . . ?
P1 P3 P4 75.94(2) . . ?
P2 P3 P1 60.17(2) . . ?
P2 P3 P4 60.21(2) . . ?
P1 P2 P4 75.87(2) . . ?
P3 P2 P1 60.049(19) . . ?
P3 P2 P4 60.18(2) . . ?
C00G C008 B1 119.07(15) . . ?
C00N C008 C00G 116.09(17) . . ?
C00N C008 B1 124.71(15) . . ?
C00A C009 H009 119.0 . . ?
C00A C009 C00C 121.91(16) . . ?
C00C C009 H009 119.0 . . ?
C009 C00A H00A 119.8 . . ?
C009 C00A C00I 120.41(17) . . ?
C00I C00A H00A 119.8 . . ?
O2 C2 Fe1 179.16(16) . . ?
C009 C00C C00J 116.27(15) . . ?
C009 C00C B1 124.97(14) . . ?
C00J C00C B1 118.73(15) . . ?
O1 C1 Fe1 175.56(15) . . ?
C00L C00E Fe1 70.68(10) . . ?
C00L C00E C00M 108.61(14) . . ?
C00L C00E C00O 124.91(17) . . ?
C00M C00E Fe1 69.99(10) . . ?
C00M C00E C00O 126.21(16) . . ?
C00O C00E Fe1 129.82(12) . . ?
C00K C00F Fe1 70.19(9) . . ?
C00K C00F C00S 124.89(15) . . ?
C00M C00F Fe1 70.54(9) . . ?
C00M C00F C00K 108.53(15) . . ?
C00M C00F C00S 126.50(16) . . ?
C00S C00F Fe1 127.67(13) . . ?
C008 C00G H00G 119.0 . . ?
C00T C00G C008 122.03(18) . . ?
C00T C00G H00G 119.0 . . ?
C00I C00H H00H 120.0 . . ?
C00I C00H C00J 120.02(16) . . ?
C00J C00H H00H 120.0 . . ?
C00A C00I H00I 120.4 . . ?
C00H C00I C00A 119.25(16) . . ?
C00H C00I H00I 120.4 . . ?
C00C C00J H00J 118.9 . . ?
C00H C00J C00C 122.14(17) . . ?
C00H C00J H00J 118.9 . . ?
C00F C00K Fe1 70.11(9) . . ?
C00F C00K C00P 125.23(16) . . ?
C00L C00K Fe1 70.90(9) . . ?
C00L C00K C00F 107.86(14) . . ?
C00L C00K C00P 126.50(16) . . ?
C00P C00K Fe1 130.21(12) . . ?
C00E C00L Fe1 70.09(10) . . ?
C00E C00L C00K 107.57(15) . . ?
C00E C00L C00Q 125.06(16) . . ?
C00K C00L Fe1 69.60(10) . . ?
C00K C00L C00Q 127.13(15) . . ?
C00Q C00L Fe1 130.03(12) . . ?
C00E C00M Fe1 70.40(9) . . ?
C00E C00M C00W 126.03(16) . . ?
C00F C00M Fe1 70.15(9) . . ?
C00F C00M C00E 107.43(15) . . ?
C00F C00M C00W 126.37(17) . . ?
C00W C00M Fe1 128.47(13) . . ?
C008 C00N H00N 118.9 . . ?
C00R C00N C008 122.18(18) . . ?
C00R C00N H00N 118.9 . . ?
C00E C00O H00B 109.5 . . ?
C00E C00O H00C 109.5 . . ?
C00E C00O H00D 109.5 . . ?
H00B C00O H00C 109.5 . . ?
H00B C00O H00D 109.5 . . ?
H00C C00O H00D 109.5 . . ?
C00K C00P H00E 109.5 . . ?
C00K C00P H00F 109.5 . . ?
C00K C00P H00K 109.5 . . ?
H00E C00P H00F 109.5 . . ?
H00E C00P H00K 109.5 . . ?
H00F C00P H00K 109.5 . . ?
C00L C00Q H00L 109.5 . . ?
C00L C00Q H00M 109.5 . . ?
C00L C00Q H00O 109.5 . . ?
H00L C00Q H00M 109.5 . . ?
H00L C00Q H00O 109.5 . . ?
H00M C00Q H00O 109.5 . . ?
C00N C00R H00R 120.1 . . ?
C00V C00R C00N 119.8(2) . . ?
C00V C00R H00R 120.1 . . ?
C00F C00S H00P 109.5 . . ?
C00F C00S H00Q 109.5 . . ?
C00F C00S H00S 109.5 . . ?
H00P C00S H00Q 109.5 . . ?
H00P C00S H00S 109.5 . . ?
H00Q C00S H00S 109.5 . . ?
C00G C00T H00T 119.8 . . ?
C00V C00T C00G 120.40(19) . . ?
C00V C00T H00T 119.8 . . ?
P1 B1 P4 83.67(7) . . ?
C008 B1 P1 110.10(11) . . ?
C008 B1 P4 116.10(12) . . ?
C008 B1 C00C 115.62(13) . . ?
C00C B1 P1 115.78(12) . . ?
C00C B1 P4 111.64(12) . . ?
C00R C00V H00V 120.3 . . ?
C00T C00V C00R 119.5(2) . . ?
C00T C00V H00V 120.3 . . ?
C00M C00W H00U 109.5 . . ?
C00M C00W H00W 109.5 . . ?
C00M C00W H00X 109.5 . . ?
H00U C00W H00W 109.5 . . ?
H00U C00W H00X 109.5 . . ?
H00W C00W H00X 109.5 . . ?

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 C00E C00L C00K 59.77(11) . . . . ?
Fe1 C00E C00L C00Q -125.56(16) . . . . ?
Fe1 C00E C00M C00F -60.69(12) . . . . ?
Fe1 C00E C00M C00W 123.88(18) . . . . ?
Fe1 C00F C00K C00L -61.18(11) . . . . ?
Fe1 C00F C00K C00P 125.80(17) . . . . ?
Fe1 C00F C00M C00E 60.85(11) . . . . ?
Fe1 C00F C00M C00W -123.74(19) . . . . ?
Fe1 C00K C00L C00E -60.08(11) . . . . ?
Fe1 C00K C00L C00Q 125.39(17) . . . . ?
C008 C00G C00T C00V -0.2(3) . . . . ?
C008 C00N C00R C00V -0.1(3) . . . . ?
C009 C00A C00I C00H 0.6(3) . . . . ?
C009 C00C C00J C00H 0.5(2) . . . . ?
C009 C00C B1 P1 9.4(2) . . . . ?
C009 C00C B1 P4 -84.05(17) . . . . ?
C009 C00C B1 C008 140.28(16) . . . . ?
C00A C009 C00C C00J 0.3(2) . . . . ?
C00A C009 C00C B1 178.16(16) . . . . ?
C00C C009 C00A C00I -0.8(3) . . . . ?
C00F C00K C00L Fe1 60.67(12) . . . . ?
C00F C00K C00L C00E 0.60(18) . . . . ?
C00F C00K C00L C00Q -173.94(16) . . . . ?
C00G C008 C00N C00R -0.9(2) . . . . ?
C00G C008 B1 P1 88.02(15) . . . . ?
C00G C008 B1 P4 -179.20(12) . . . . ?
C00G C008 B1 C00C -45.5(2) . . . . ?
C00G C00T C00V C00R -0.9(3) . . . . ?
C00I C00H C00J C00C -0.7(3) . . . . ?
C00J C00C B1 P1 -172.78(12) . . . . ?
C00J C00C B1 P4 93.79(16) . . . . ?
C00J C00C B1 C008 -41.9(2) . . . . ?
C00J C00H C00I C00A 0.1(3) . . . . ?
C00K C00F C00M Fe1 -60.17(11) . . . . ?
C00K C00F C00M C00E 0.68(19) . . . . ?
C00K C00F C00M C00W 176.09(17) . . . . ?
C00L C00E C00M Fe1 60.38(11) . . . . ?
C00L C00E C00M C00F -0.31(19) . . . . ?
C00L C00E C00M C00W -175.74(17) . . . . ?
C00M C00E C00L Fe1 -59.95(12) . . . . ?
C00M C00E C00L C00K -0.18(19) . . . . ?
C00M C00E C00L C00Q 174.50(15) . . . . ?
C00M C00F C00K Fe1 60.38(12) . . . . ?
C00M C00F C00K C00L -0.80(19) . . . . ?
C00M C00F C00K C00P -173.82(16) . . . . ?
C00N C008 C00G C00T 1.1(2) . . . . ?
C00N C008 B1 P1 -87.66(17) . . . . ?
C00N C008 B1 P4 5.1(2) . . . . ?
C00N C008 B1 C00C 138.79(16) . . . . ?
C00N C00R C00V C00T 1.1(3) . . . . ?
C00O C00E C00L Fe1 125.65(16) . . . . ?
C00O C00E C00L C00K -174.58(16) . . . . ?
C00O C00E C00L C00Q 0.1(3) . . . . ?
C00O C00E C00M Fe1 -125.31(17) . . . . ?
C00O C00E C00M C00F 174.00(16) . . . . ?
C00O C00E C00M C00W -1.4(3) . . . . ?
C00P C00K C00L Fe1 -126.41(17) . . . . ?
C00P C00K C00L C00E 173.51(16) . . . . ?
C00P C00K C00L C00Q -1.0(3) . . . . ?
C00S C00F C00K Fe1 -122.74(18) . . . . ?
C00S C00F C00K C00L 176.08(16) . . . . ?
C00S C00F C00K C00P 3.1(3) . . . . ?
C00S C00F C00M Fe1 123.02(18) . . . . ?
C00S C00F C00M C00E -176.14(17) . . . . ?
C00S C00F C00M C00W -0.7(3) . . . . ?
B1 C008 C00G C00T -174.95(16) . . . . ?
B1 C008 C00N C00R 174.85(17) . . . . ?
B1 C00C C00J C00H -177.56(15) . . . . ?

_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 5.597
_oxdiff_exptl_absorpt_empirical_full_min 0.214
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fg110_dme_p1-
_database_code_depnum_ccdc_archive 'CCDC 2529861'
loop_
_audit_author_name
_audit_author_address
'Franziska Gilch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2025-01-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        DippBDIMg(DME)Fp*
_chemical_formula_moiety         'C45 H66 Fe Mg N2 O4'
_chemical_formula_sum            'C45 H66 Fe Mg N2 O4'
_chemical_formula_weight         779.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         C45H66FeMgN2O4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.07320(10)
_cell_length_b                   12.9510(2)
_cell_length_c                   19.3861(2)
_cell_angle_alpha                97.2210(10)
_cell_angle_beta                 91.1710(10)
_cell_angle_gamma                107.4110(10)
_cell_volume                     2152.33(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24229
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.6700
_cell_measurement_theta_min      2.3470
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.461
_exptl_absorpt_coefficient_mu    3.277
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -3 12 0.0409
-6 2 2 0.1215
0 -2 -12 0.0200
0 2 12 0.0551
6 -2 2 0.1493
-6 2 0 0.1254
0 -8 -2 0.0171
0 8 2 0.0551
0 -8 5 0.0123
0 4 -12 0.0124

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
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
-0.1340 -2.8698 12.2380 0.2317 0.9727 0.0139
-5.8455 1.9150 1.6037 0.0253 0.1241 0.9920
0.3936 -2.1807 -11.6142 0.3842 -0.9225 -0.0384
-0.2152 2.1124 11.6217 -0.3843 0.9232 0.0081
5.7873 -1.9461 1.7954 -0.0563 0.1460 -0.9877
-5.8832 2.2732 -0.1352 0.0013 -0.0142 0.9999
0.1542 -7.7979 -1.6323 0.9916 -0.1288 0.0089
-0.2556 7.8372 1.6321 -0.9916 0.1288 0.0083
0.0894 -7.7987 4.8248 0.9232 0.3842 0.0090
0.4259 3.5129 -11.8425 -0.3311 -0.9412 -0.0674

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44674
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.271
_diffrn_reflns_theta_min         2.302
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -76.00   0.50    0.31    --  -63.52 -15.00  60.00   66
  2  ω    -71.00 -33.00   0.50    0.31    --  -63.52 -15.00  60.00   76
  3  ω   -108.00 -44.00   0.50    0.31    --  -63.52 -15.00   0.00  128
  4  ω   -121.00 -95.00   0.50    0.31    --  -78.25 -52.00-142.42   52
  5  ω   -109.00 -32.00   0.50    0.31    --  -63.52 -15.00-150.00  154
  6  ω   -104.00 -36.00   0.50    0.31    --  -73.68   0.00 -90.00  136
  7  ω    -74.00 -33.00   0.50    0.31    --  -63.52 138.00 -51.00   82
  8  ω   -109.00 -45.00   0.50    0.31    --  -73.68 138.00 -51.00  128
  9  ω    -98.00 -73.00   0.50    0.31    --  -76.46 138.00 -51.00   50
 10  ω    -57.00 -32.00   0.50    0.31    --  -73.68 125.00   0.00   50
 11  ω    -82.00 -56.00   0.50    0.31    --  -76.46 132.00 132.00   52
 12  ω   -104.00 -55.00   0.50    0.31    --  -73.68 132.00 132.00   98
 13  ω    -95.00 -56.00   0.50    0.31    --  -63.52 132.00 132.00   78
 14  ω   -100.00 -61.00   0.50    0.31    --  -73.68 125.00   0.00   78
 15  ω    -64.00 -34.00   0.50    0.31    --  -73.68 125.00-180.00   60
 16  ω   -100.00 -74.00   0.50    0.31    --  -73.68 125.00-180.00   52
 17  ω    -83.00 -58.00   0.50    0.31    --  -78.25  98.00-174.83   50
 18  ω    -61.00 -36.00   0.50    0.31    --  -78.25  57.00-101.73   50
 19  ω     32.00  63.00   0.50    0.31    --   62.61-138.00-113.00   62
 20  ω     49.00  74.00   0.50    0.31    --   75.87-138.00-113.00   50
 21  ω     40.00  72.00   0.50    0.31    --   79.75-130.00 -44.84   64
 22  ω     82.00 107.00   0.50    0.31    --   79.75-130.00 -44.84   50
 23  ω     38.00 106.00   0.50    0.31    --   79.75-126.00 -92.25  136
 24  ω     37.00  79.00   0.50    0.31    --   79.75-126.00-163.40   84
 25  ω     38.00 103.00   0.50    0.31    --   79.75-128.00  21.69  130
 26  ω     79.00 105.00   0.50    0.31    --   79.75-122.00  37.50   52
 27  ω     70.00  99.00   0.50    0.31    --   75.87-132.00  63.00   58
 28  ω     45.00 108.00   0.50    0.31    --   79.75-126.00 100.90  126
 29  ω     34.00  59.00   0.50    0.31    --   62.61-132.00  63.00   50
 30  ω     38.00  64.00   0.50    0.31    --   79.75-122.00  37.50   52
 31  ω     42.00 104.00   0.50    0.31    --   79.75-120.00 -19.00  124
 32  ω     40.00 104.00   0.50    0.31    --   79.75-121.00-148.24  128
 33  ω     50.00  95.00   0.50    0.31    --   79.75-120.00-107.54   90
 34  ω     65.00  91.00   0.50    0.31    --   79.75-118.00 -67.68   52
 35  ω     49.00  83.00   0.50    0.31    --   79.75-121.00 -44.39   68
 36  ω     41.00  73.00   0.50    0.31    --   79.75-118.00   0.42   64
 37  ω     41.00  99.00   0.50    0.31    --   79.75-117.00  41.06  116
 38  ω     40.00  95.00   0.50    0.31    --   79.75-115.00  69.91  110
 39  ω     50.00 102.00   0.50    0.31    --   79.75-117.00 117.77  104
 40  ω     41.00  93.00   0.50    0.31    --   79.75-116.00 179.23  104
 41  ω     44.00  96.00   0.50    0.31    --   79.75-119.00 162.26  104
 42  ω     54.00  85.00   0.50    0.31    --   79.75-119.00 139.87   62
 43  ω     27.00  71.00   0.50    0.31    --   62.61 -95.00 120.00   88
 44  ω     28.00  68.00   0.50    0.31    --   62.61 -95.00 -30.00   80
 45  ω     27.00  68.00   0.50    0.31    --   62.61 -95.00 -90.00   82
 46  ω     40.00 116.00   0.50    0.31    --   79.75  -3.00 -31.62  152
 47  ω     71.00  96.00   0.50    0.31    --   75.87 138.00 -51.00   50
 48  ω     42.00  84.00   0.50    0.31    --   79.75  -4.00 -73.81   84
 49  ω     50.00  77.00   0.50    0.31    --   79.75  -4.00  43.13   54
 50  ω     51.00 122.00   0.50    0.31    --   79.75   8.00  13.93  142
 51  ω     64.00 119.00   0.50    0.31    --   79.75  21.00 142.63  110
 52  ω    101.00 126.00   0.50    0.31    --   79.75  18.00 -83.55   50
 53  ω     68.00 104.00   0.50    0.31    --   79.75  13.00-117.50   72
 54  ω     54.00  84.00   0.50    0.31    --   79.75  18.00 -83.55   60
 55  ω   -114.00 -89.00   0.50    0.31    --  -73.68-138.00-113.00   50
 56  ω   -116.00 -91.00   0.50    0.31    --  -76.46-138.00-113.00   50
 57  ω   -118.00 -93.00   0.50    0.31    --  -76.46-132.00  63.00   50
 58  ω   -109.00 -79.00   0.50    0.31    --  -73.68-132.00  63.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0485794000
_diffrn_orient_matrix_UB_12      -0.1258029000
_diffrn_orient_matrix_UB_13      -0.0111021000
_diffrn_orient_matrix_UB_21      0.0005444000
_diffrn_orient_matrix_UB_22      -0.0001016000
_diffrn_orient_matrix_UB_23      0.0794635000
_diffrn_orient_matrix_UB_31      -0.1715345000
_diffrn_orient_matrix_UB_32      -0.0041790000
_diffrn_orient_matrix_UB_33      -0.0017186000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8130
_reflns_number_total             8747
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.91a 64-bit (release 29-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         8747
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+0.6159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0891
_refine_special_details          ?
_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
 C012-C01G \\sim C012-C6
 with sigma of 0.02
 C012-C01H \\sim C012-C01I
 with sigma of 0.02
3. Others
 Sof(H01C)=Sof(C01I)=Sof(H6)=Sof(HM)=Sof(HN)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(H6C)=1-FVAR(1)
 Sof(H012)=Sof(C01G)=Sof(H3)=Sof(HI)=Sof(HJ)=Sof(C01H)=Sof(H5)=Sof(HK)=Sof(HL)=
 FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C00L(H00L), C00X(H00X), C010(H010), C012(H01C), C012(H012)
4.b Secondary CH2 refined with riding coordinates:
 C011(H01A,H01B), C016(H01M,H01N)
4.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00P(H00P), C00R(H00R), C00W(H00W), C00Z(H00Z), C019(H019)
4.d Idealised Me refined as rotating group:
 C00N(H00A,H00B,H00C), C00S(H00D,H00E,H00F), C00T(H00G,H00H,H00I), C00Y(H00J,
 H00K,H00N), C013(H01D,H01E,H01F), C014(H01G,H01H,H01I), C015(H01J,H01K,H01L),
 C017(H01O,H01P,H01Q), C018(H01R,H01S,H01T), C01A(H01U,H01V,H01W), C01B(H01X,
 H01Y,H), C01C(H01Z,HA,HB), C01D(H01,HC,HD), C01E(H1,HE,HF), C01F(H2,HG,HH),
 C01G(H3,HI,HJ), C01H(H5,HK,HL), C01I(H6,HM,HN), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.73087(3) 0.47671(2) 0.78536(2) 0.02009(7) Uani 1 1 d . . . . .
Mg1 Mg 0.51625(5) 0.73875(4) 0.72494(2) 0.01873(10) Uani 1 1 d . . . . .
O1 O 0.67747(12) 0.68214(8) 0.76704(5) 0.0253(2) Uani 1 1 d . . . . .
O3 O 0.29063(12) 0.64778(8) 0.73299(6) 0.0260(2) Uani 1 1 d . . . . .
O4 O 0.47531(12) 0.59736(8) 0.64581(5) 0.0255(2) Uani 1 1 d . . . . .
N2 N 0.53182(13) 0.86118(9) 0.80919(6) 0.0189(2) Uani 1 1 d . . . . .
O2 O 0.88043(14) 0.46584(12) 0.65520(6) 0.0389(3) Uani 1 1 d . . . . .
N1 N 0.51680(14) 0.84265(10) 0.65277(6) 0.0200(2) Uani 1 1 d . . . . .
C009 C 0.58902(17) 0.85155(11) 0.87748(7) 0.0202(3) Uani 1 1 d . . . . .
C3 C 0.47017(16) 0.93103(11) 0.66864(8) 0.0213(3) Uani 1 1 d . . . . .
C4 C 0.44107(17) 0.97036(11) 0.73595(8) 0.0214(3) Uani 1 1 d . . . . .
C5 C 0.48384(16) 0.94635(11) 0.80120(7) 0.0197(3) Uani 1 1 d . . . . .
C00D C 0.48719(17) 0.80853(12) 0.92780(7) 0.0225(3) Uani 1 1 d . . . . .
C00E C 0.58464(18) 0.42099(13) 0.86373(8) 0.0273(3) Uani 1 1 d . . . . .
C00F C 0.45804(19) 0.76577(12) 0.52741(8) 0.0251(3) Uani 1 1 d . . . . .
C1 C 0.70441(17) 0.59916(12) 0.77696(7) 0.0219(3) Uani 1 1 d . . . . .
C00H C 0.56538(18) 0.82153(12) 0.58341(7) 0.0228(3) Uani 1 1 d . . . . .
C00I C 0.55964(18) 0.33590(12) 0.80643(9) 0.0265(3) Uani 1 1 d . . . . .
C00J C 0.70386(18) 0.31414(12) 0.79708(8) 0.0247(3) Uani 1 1 d . . . . .
C00K C 0.74276(18) 0.44987(13) 0.89081(8) 0.0257(3) Uani 1 1 d . . . . .
C00L C 0.31262(17) 0.78142(13) 0.91662(8) 0.0245(3) Uani 1 1 d . . . . .
H00L H 0.290894 0.813984 0.874893 0.029 Uiso 1 1 calc R U . . .
C00M C 0.54834(19) 0.79005(13) 0.99012(8) 0.0269(3) Uani 1 1 d . . . . .
H00M H 0.480187 0.758053 1.023472 0.032 Uiso 1 1 calc R U . . .
C00N C 0.4527(2) 0.99909(13) 0.61273(8) 0.0305(3) Uani 1 1 d . . . . .
H00A H 0.554898 1.036149 0.597359 0.046 Uiso 1 1 calc R U . . .
H00B H 0.403615 1.053624 0.631590 0.046 Uiso 1 1 calc R U . . .
H00C H 0.388140 0.951528 0.573051 0.046 Uiso 1 1 calc R U . . .
C00O C 0.81598(17) 0.38293(12) 0.85016(8) 0.0241(3) Uani 1 1 d . . . . .
C00P C 0.5141(2) 0.74382(13) 0.46217(8) 0.0305(3) Uani 1 1 d . . . . .
H00P H 0.442975 0.705759 0.424109 0.037 Uiso 1 1 calc R U . . .
C00Q C 0.75067(17) 0.88132(12) 0.89178(8) 0.0235(3) Uani 1 1 d . . . . .
C00R C 0.70656(19) 0.81757(14) 1.00412(8) 0.0308(4) Uani 1 1 d . . . . .
H00R H 0.746601 0.804449 1.046706 0.037 Uiso 1 1 calc R U . . .
C00S C 0.47442(18) 1.02807(12) 0.86293(8) 0.0247(3) Uani 1 1 d . . . . .
H00D H 0.365711 1.017940 0.872473 0.037 Uiso 1 1 calc R U . . .
H00E H 0.521935 1.102413 0.852304 0.037 Uiso 1 1 calc R U . . .
H00F H 0.529526 1.016675 0.903916 0.037 Uiso 1 1 calc R U . . .
C00T C 0.16703(18) 0.69698(14) 0.73626(9) 0.0303(3) Uani 1 1 d . . . . .
H00G H 0.207626 0.773269 0.757980 0.045 Uiso 1 1 calc R U . . .
H00H H 0.085658 0.656888 0.763976 0.045 Uiso 1 1 calc R U . . .
H00I H 0.123978 0.694160 0.689035 0.045 Uiso 1 1 calc R U . . .
C2 C 0.82182(18) 0.47246(12) 0.70835(8) 0.0257(3) Uani 1 1 d . . . . .
C00V C 0.72544(19) 0.85327(13) 0.57369(8) 0.0276(3) Uani 1 1 d . . . . .
C00W C 0.6703(2) 0.77632(15) 0.45206(8) 0.0345(4) Uani 1 1 d . . . . .
H00W H 0.705974 0.761770 0.407230 0.041 Uiso 1 1 calc R U . . .
C00X C 0.86367(17) 0.93489(13) 0.84047(8) 0.0275(3) Uani 1 1 d . . . . .
H00X H 0.810351 0.912527 0.792876 0.033 Uiso 1 1 calc R U . . .
C00Y C 0.97672(19) 0.37661(13) 0.86270(9) 0.0309(3) Uani 1 1 d . . . . .
H00J H 1.017802 0.357910 0.818076 0.046 Uiso 1 1 calc R U . . .
H00K H 0.973858 0.320359 0.892501 0.046 Uiso 1 1 calc R U . . .
H00N H 1.043408 0.447446 0.885693 0.046 Uiso 1 1 calc R U . . .
C00Z C 0.80582(19) 0.86422(14) 0.95576(8) 0.0292(3) Uani 1 1 d . . . . .
H00Z H 0.914326 0.885188 0.966289 0.035 Uiso 1 1 calc R U . . .
C010 C 0.28443(19) 0.72747(14) 0.53464(8) 0.0306(3) Uani 1 1 d . . . . .
H010 H 0.263947 0.752117 0.583487 0.037 Uiso 1 1 calc R U . . .
C011 C 0.2379(2) 0.53672(13) 0.69802(9) 0.0316(4) Uani 1 1 d . . . . .
H01A H 0.167709 0.531253 0.657024 0.038 Uiso 1 1 calc R U . . .
H01B H 0.180979 0.486992 0.729998 0.038 Uiso 1 1 calc R U . . .
C012 C 0.84475(19) 0.91111(16) 0.63346(9) 0.0350(4) Uani 1 1 d D . . . .
H01C H 0.797642 0.888547 0.677505 0.042 Uiso 0.443(15) 1 calc R U P A 2
H012 H 0.785829 0.921173 0.675509 0.042 Uiso 0.557(15) 1 calc R U P A 1
C013 C 0.5860(2) 0.56692(14) 0.60193(8) 0.0332(4) Uani 1 1 d . . . . .
H01D H 0.649442 0.631194 0.582856 0.050 Uiso 1 1 calc R U . . .
H01E H 0.531157 0.510696 0.563660 0.050 Uiso 1 1 calc R U . . .
H01F H 0.652673 0.538153 0.629417 0.050 Uiso 1 1 calc R U . . .
C014 C 0.7341(2) 0.23084(13) 0.74240(9) 0.0319(4) Uani 1 1 d . . . . .
H01G H 0.667371 0.222700 0.700395 0.048 Uiso 1 1 calc R U . . .
H01H H 0.711709 0.160482 0.760117 0.048 Uiso 1 1 calc R U . . .
H01I H 0.842758 0.255089 0.731072 0.048 Uiso 1 1 calc R U . . .
C015 C 0.2354(2) 0.65809(14) 0.90182(10) 0.0346(4) Uani 1 1 d . . . . .
H01J H 0.282528 0.627409 0.862519 0.052 Uiso 1 1 calc R U . . .
H01K H 0.124607 0.642970 0.890314 0.052 Uiso 1 1 calc R U . . .
H01L H 0.249435 0.624733 0.943146 0.052 Uiso 1 1 calc R U . . .
C016 C 0.3787(2) 0.50607(12) 0.67548(9) 0.0302(3) Uani 1 1 d . . . . .
H01M H 0.434278 0.491654 0.715904 0.036 Uiso 1 1 calc R U . . .
H01N H 0.348649 0.439608 0.640513 0.036 Uiso 1 1 calc R U . . .
C017 C 0.2413(2) 0.82988(16) 0.97892(9) 0.0353(4) Uani 1 1 d . . . . .
H01O H 0.261054 0.799148 1.020573 0.053 Uiso 1 1 calc R U . . .
H01P H 0.129394 0.812013 0.969142 0.053 Uiso 1 1 calc R U . . .
H01Q H 0.287815 0.909426 0.986812 0.053 Uiso 1 1 calc R U . . .
C018 C 0.8127(2) 0.53487(14) 0.95218(8) 0.0332(4) Uani 1 1 d . . . . .
H01R H 0.925175 0.549331 0.955212 0.050 Uiso 1 1 calc R U . . .
H01S H 0.769791 0.508417 0.994928 0.050 Uiso 1 1 calc R U . . .
H01T H 0.788809 0.602387 0.946486 0.050 Uiso 1 1 calc R U . . .
C019 C 0.7749(2) 0.83023(15) 0.50745(9) 0.0340(4) Uani 1 1 d . . . . .
H019 H 0.882510 0.851954 0.500235 0.041 Uiso 1 1 calc R U . . .
C01A C 0.40751(19) 0.27456(14) 0.76750(10) 0.0348(4) Uani 1 1 d . . . . .
H01U H 0.343992 0.323579 0.765608 0.052 Uiso 1 1 calc R U . . .
H01V H 0.353406 0.213001 0.791452 0.052 Uiso 1 1 calc R U . . .
H01W H 0.425875 0.247087 0.720038 0.052 Uiso 1 1 calc R U . . .
C01B C 0.2187(2) 0.60282(15) 0.52079(10) 0.0390(4) Uani 1 1 d . . . . .
H01X H 0.223443 0.577853 0.471257 0.058 Uiso 1 1 calc R U . . .
H01Y H 0.110884 0.580364 0.533513 0.058 Uiso 1 1 calc R U . . .
H H 0.279773 0.570416 0.548737 0.058 Uiso 1 1 calc R U . . .
C01C C 0.9075(2) 1.05918(15) 0.85630(10) 0.0383(4) Uani 1 1 d . . . . .
H01Z H 0.813756 1.081769 0.854927 0.057 Uiso 1 1 calc R U . . .
HA H 0.976444 1.092152 0.821427 0.057 Uiso 1 1 calc R U . . .
HB H 0.960578 1.083387 0.902709 0.057 Uiso 1 1 calc R U . . .
C01D C 0.1975(2) 0.77603(17) 0.48487(10) 0.0408(4) Uani 1 1 d . . . . .
H01 H 0.236415 0.855969 0.493919 0.061 Uiso 1 1 calc R U . . .
HC H 0.086617 0.751725 0.492399 0.061 Uiso 1 1 calc R U . . .
HD H 0.214050 0.751318 0.436583 0.061 Uiso 1 1 calc R U . . .
C01E C 0.4646(2) 0.46759(16) 0.89474(10) 0.0389(4) Uani 1 1 d . . . . .
H1 H 0.512670 0.544886 0.912950 0.058 Uiso 1 1 calc R U . . .
HE H 0.419243 0.427629 0.932732 0.058 Uiso 1 1 calc R U . . .
HF H 0.383329 0.460781 0.858852 0.058 Uiso 1 1 calc R U . . .
C01F C 1.0096(2) 0.89942(17) 0.83917(11) 0.0436(5) Uani 1 1 d . . . . .
H2 H 1.070447 0.927771 0.883587 0.065 Uiso 1 1 calc R U . . .
HG H 1.071511 0.928261 0.801089 0.065 Uiso 1 1 calc R U . . .
HH H 0.980739 0.819457 0.832004 0.065 Uiso 1 1 calc R U . . .
C01G C 0.9477(8) 0.8474(5) 0.6512(3) 0.0453(13) Uani 0.557(15) 1 d D . P A 1
H3 H 0.997089 0.826863 0.609415 0.068 Uiso 0.557(15) 1 calc R U P A 1
HI H 0.886779 0.781290 0.669238 0.068 Uiso 0.557(15) 1 calc R U P A 1
HJ H 1.027417 0.891869 0.686781 0.068 Uiso 0.557(15) 1 calc R U P A 1
C01H C 0.9445(10) 1.0286(5) 0.6203(4) 0.0548(17) Uani 0.557(15) 1 d D . P A 1
H5 H 0.875734 1.070946 0.609699 0.082 Uiso 0.557(15) 1 calc R U P A 1
HK H 1.008826 1.022269 0.580947 0.082 Uiso 0.557(15) 1 calc R U P A 1
HL H 1.011101 1.065712 0.662097 0.082 Uiso 0.557(15) 1 calc R U P A 1
C01I C 0.8804(12) 1.0273(6) 0.6392(5) 0.053(2) Uani 0.443(15) 1 d D . P A 2
H6 H 0.956938 1.061632 0.678190 0.079 Uiso 0.443(15) 1 calc R U P A 2
HM H 0.786010 1.047766 0.647456 0.079 Uiso 0.443(15) 1 calc R U P A 2
HN H 0.922645 1.051972 0.595942 0.079 Uiso 0.443(15) 1 calc R U P A 2
C6 C 0.9917(10) 0.8721(8) 0.6263(6) 0.052(2) Uani 0.443(15) 1 d D . P A 2
H6A H 1.051740 0.904620 0.588767 0.078 Uiso 0.443(15) 1 calc R U P A 2
H6B H 0.960067 0.792288 0.615543 0.078 Uiso 0.443(15) 1 calc R U P A 2
H6C H 1.055455 0.894975 0.670236 0.078 Uiso 0.443(15) 1 calc R U P A 2
H4 H 0.4078(19) 1.0336(15) 0.7375(9) 0.024(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C00E 2.0914(16) . ?
Fe1 C1 1.7002(15) . ?
Fe1 C00I 2.1032(15) . ?
Fe1 C00J 2.0876(14) . ?
Fe1 C00K 2.1221(15) . ?
Fe1 C00O 2.1342(15) . ?
Fe1 C2 1.7234(16) . ?
Mg1 O1 2.0215(11) . ?
Mg1 O3 2.0540(11) . ?
Mg1 O4 2.1697(11) . ?
Mg1 N2 2.0993(12) . ?
Mg1 N1 2.0587(13) . ?
O1 C1 1.2078(18) . ?
O3 C00T 1.4451(19) . ?
O3 C011 1.4447(18) . ?
O4 C013 1.4406(18) . ?
O4 C016 1.4381(19) . ?
N2 C009 1.4456(18) . ?
N2 C5 1.3258(18) . ?
O2 C2 1.1744(19) . ?
N1 C3 1.3380(18) . ?
N1 C00H 1.4426(18) . ?
C009 C00D 1.408(2) . ?
C009 C00Q 1.412(2) . ?
C3 C4 1.400(2) . ?
C3 C00N 1.515(2) . ?
C4 C5 1.414(2) . ?
C4 H4 0.951(18) . ?
C5 C00S 1.5164(18) . ?
C00D C00L 1.521(2) . ?
C00D C00M 1.396(2) . ?
C00E C00I 1.425(2) . ?
C00E C00K 1.440(2) . ?
C00E C01E 1.497(2) . ?
C00F C00H 1.410(2) . ?
C00F C00P 1.401(2) . ?
C00F C010 1.518(2) . ?
C00H C00V 1.410(2) . ?
C00I C00J 1.429(2) . ?
C00I C01A 1.502(2) . ?
C00J C00O 1.439(2) . ?
C00J C014 1.505(2) . ?
C00K C00O 1.417(2) . ?
C00K C018 1.501(2) . ?
C00L H00L 1.0000 . ?
C00L C015 1.527(2) . ?
C00L C017 1.535(2) . ?
C00M H00M 0.9500 . ?
C00M C00R 1.384(2) . ?
C00N H00A 0.9800 . ?
C00N H00B 0.9800 . ?
C00N H00C 0.9800 . ?
C00O C00Y 1.502(2) . ?
C00P H00P 0.9500 . ?
C00P C00W 1.378(3) . ?
C00Q C00X 1.520(2) . ?
C00Q C00Z 1.396(2) . ?
C00R H00R 0.9500 . ?
C00R C00Z 1.381(2) . ?
C00S H00D 0.9800 . ?
C00S H00E 0.9800 . ?
C00S H00F 0.9800 . ?
C00T H00G 0.9800 . ?
C00T H00H 0.9800 . ?
C00T H00I 0.9800 . ?
C00V C012 1.523(2) . ?
C00V C019 1.395(2) . ?
C00W H00W 0.9500 . ?
C00W C019 1.384(3) . ?
C00X H00X 1.0000 . ?
C00X C01C 1.527(2) . ?
C00X C01F 1.526(2) . ?
C00Y H00J 0.9800 . ?
C00Y H00K 0.9800 . ?
C00Y H00N 0.9800 . ?
C00Z H00Z 0.9500 . ?
C010 H010 1.0000 . ?
C010 C01B 1.530(2) . ?
C010 C01D 1.538(2) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C016 1.505(2) . ?
C012 H01C 1.0000 . ?
C012 H012 1.0000 . ?
C012 C01G 1.480(5) . ?
C012 C01H 1.576(5) . ?
C012 C01I 1.430(7) . ?
C012 C6 1.564(6) . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C015 H01J 0.9800 . ?
C015 H01K 0.9800 . ?
C015 H01L 0.9800 . ?
C016 H01M 0.9900 . ?
C016 H01N 0.9900 . ?
C017 H01O 0.9800 . ?
C017 H01P 0.9800 . ?
C017 H01Q 0.9800 . ?
C018 H01R 0.9800 . ?
C018 H01S 0.9800 . ?
C018 H01T 0.9800 . ?
C019 H019 0.9500 . ?
C01A H01U 0.9800 . ?
C01A H01V 0.9800 . ?
C01A H01W 0.9800 . ?
C01B H01X 0.9800 . ?
C01B H01Y 0.9800 . ?
C01B H 0.9800 . ?
C01C H01Z 0.9800 . ?
C01C HA 0.9800 . ?
C01C HB 0.9800 . ?
C01D H01 0.9800 . ?
C01D HC 0.9800 . ?
C01D HD 0.9800 . ?
C01E H1 0.9800 . ?
C01E HE 0.9800 . ?
C01E HF 0.9800 . ?
C01F H2 0.9800 . ?
C01F HG 0.9800 . ?
C01F HH 0.9800 . ?
C01G H3 0.9800 . ?
C01G HI 0.9800 . ?
C01G HJ 0.9800 . ?
C01H H5 0.9800 . ?
C01H HK 0.9800 . ?
C01H HL 0.9800 . ?
C01I H6 0.9800 . ?
C01I HM 0.9800 . ?
C01I HN 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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
C00E Fe1 C00I 39.73(6) . . ?
C00E Fe1 C00K 39.95(6) . . ?
C00E Fe1 C00O 66.21(6) . . ?
C1 Fe1 C00E 103.17(7) . . ?
C1 Fe1 C00I 125.99(7) . . ?
C1 Fe1 C00J 165.76(7) . . ?
C1 Fe1 C00K 112.67(6) . . ?
C1 Fe1 C00O 146.81(7) . . ?
C1 Fe1 C2 92.85(7) . . ?
C00I Fe1 C00K 66.93(6) . . ?
C00I Fe1 C00O 66.79(6) . . ?
C00J Fe1 C00E 66.56(6) . . ?
C00J Fe1 C00I 39.87(6) . . ?
C00J Fe1 C00K 66.41(6) . . ?
C00J Fe1 C00O 39.85(6) . . ?
C00K Fe1 C00O 38.90(6) . . ?
C2 Fe1 C00E 158.70(7) . . ?
C2 Fe1 C00I 119.06(7) . . ?
C2 Fe1 C00J 95.01(7) . . ?
C2 Fe1 C00K 143.47(7) . . ?
C2 Fe1 C00O 107.01(7) . . ?
O1 Mg1 O3 115.26(5) . . ?
O1 Mg1 O4 85.22(4) . . ?
O1 Mg1 N2 94.72(5) . . ?
O1 Mg1 N1 134.84(5) . . ?
O3 Mg1 O4 74.76(4) . . ?
O3 Mg1 N2 98.04(5) . . ?
O3 Mg1 N1 107.62(5) . . ?
N2 Mg1 O4 171.88(5) . . ?
N1 Mg1 O4 93.09(5) . . ?
N1 Mg1 N2 92.70(5) . . ?
C1 O1 Mg1 142.79(11) . . ?
C00T O3 Mg1 121.55(9) . . ?
C011 O3 Mg1 118.59(9) . . ?
C011 O3 C00T 111.45(12) . . ?
C013 O4 Mg1 127.75(10) . . ?
C016 O4 Mg1 106.34(9) . . ?
C016 O4 C013 112.01(12) . . ?
C009 N2 Mg1 120.44(9) . . ?
C5 N2 Mg1 120.53(9) . . ?
C5 N2 C009 118.98(11) . . ?
C3 N1 Mg1 120.87(10) . . ?
C3 N1 C00H 118.11(12) . . ?
C00H N1 Mg1 121.02(9) . . ?
C00D C009 N2 121.28(13) . . ?
C00D C009 C00Q 120.20(13) . . ?
C00Q C009 N2 118.45(13) . . ?
N1 C3 C4 124.35(13) . . ?
N1 C3 C00N 120.28(13) . . ?
C4 C3 C00N 115.31(13) . . ?
C3 C4 C5 130.02(13) . . ?
C3 C4 H4 112.9(11) . . ?
C5 C4 H4 115.5(11) . . ?
N2 C5 C4 123.90(12) . . ?
N2 C5 C00S 121.51(13) . . ?
C4 C5 C00S 114.58(12) . . ?
C009 C00D C00L 122.23(13) . . ?
C00M C00D C009 118.96(14) . . ?
C00M C00D C00L 118.82(14) . . ?
C00I C00E Fe1 70.58(9) . . ?
C00I C00E C00K 108.83(13) . . ?
C00I C00E C01E 126.14(15) . . ?
C00K C00E Fe1 71.18(9) . . ?
C00K C00E C01E 124.87(15) . . ?
C01E C00E Fe1 127.75(12) . . ?
C00H C00F C010 123.08(13) . . ?
C00P C00F C00H 118.51(15) . . ?
C00P C00F C010 118.40(14) . . ?
O1 C1 Fe1 175.14(13) . . ?
C00F C00H N1 121.65(13) . . ?
C00V C00H N1 117.86(13) . . ?
C00V C00H C00F 120.40(14) . . ?
C00E C00I Fe1 69.69(9) . . ?
C00E C00I C00J 106.89(14) . . ?
C00E C00I C01A 126.29(14) . . ?
C00J C00I Fe1 69.47(8) . . ?
C00J C00I C01A 126.63(15) . . ?
C01A C00I Fe1 129.69(11) . . ?
C00I C00J Fe1 70.65(8) . . ?
C00I C00J C00O 108.82(13) . . ?
C00I C00J C014 126.12(14) . . ?
C00O C00J Fe1 71.82(8) . . ?
C00O C00J C014 125.04(14) . . ?
C014 C00J Fe1 124.98(11) . . ?
C00E C00K Fe1 68.88(9) . . ?
C00E C00K C018 124.81(14) . . ?
C00O C00K Fe1 71.01(9) . . ?
C00O C00K C00E 107.78(14) . . ?
C00O C00K C018 127.41(15) . . ?
C018 C00K Fe1 126.37(11) . . ?
C00D C00L H00L 107.9 . . ?
C00D C00L C015 111.05(13) . . ?
C00D C00L C017 112.12(13) . . ?
C015 C00L H00L 107.9 . . ?
C015 C00L C017 109.81(14) . . ?
C017 C00L H00L 107.9 . . ?
C00D C00M H00M 119.4 . . ?
C00R C00M C00D 121.10(15) . . ?
C00R C00M H00M 119.4 . . ?
C3 C00N H00A 109.5 . . ?
C3 C00N H00B 109.5 . . ?
C3 C00N H00C 109.5 . . ?
H00A C00N H00B 109.5 . . ?
H00A C00N H00C 109.5 . . ?
H00B C00N H00C 109.5 . . ?
C00J C00O Fe1 68.33(8) . . ?
C00J C00O C00Y 125.16(14) . . ?
C00K C00O Fe1 70.09(8) . . ?
C00K C00O C00J 107.63(13) . . ?
C00K C00O C00Y 127.03(14) . . ?
C00Y C00O Fe1 130.67(11) . . ?
C00F C00P H00P 119.3 . . ?
C00W C00P C00F 121.35(15) . . ?
C00W C00P H00P 119.3 . . ?
C009 C00Q C00X 121.46(13) . . ?
C00Z C00Q C009 118.47(14) . . ?
C00Z C00Q C00X 120.03(14) . . ?
C00M C00R H00R 120.2 . . ?
C00Z C00R C00M 119.54(15) . . ?
C00Z C00R H00R 120.2 . . ?
C5 C00S H00D 109.5 . . ?
C5 C00S H00E 109.5 . . ?
C5 C00S H00F 109.5 . . ?
H00D C00S H00E 109.5 . . ?
H00D C00S H00F 109.5 . . ?
H00E C00S H00F 109.5 . . ?
O3 C00T H00G 109.5 . . ?
O3 C00T H00H 109.5 . . ?
O3 C00T H00I 109.5 . . ?
H00G C00T H00H 109.5 . . ?
H00G C00T H00I 109.5 . . ?
H00H C00T H00I 109.5 . . ?
O2 C2 Fe1 177.62(15) . . ?
C00H C00V C012 121.77(14) . . ?
C019 C00V C00H 118.72(15) . . ?
C019 C00V C012 119.52(15) . . ?
C00P C00W H00W 120.1 . . ?
C00P C00W C019 119.76(15) . . ?
C019 C00W H00W 120.1 . . ?
C00Q C00X H00X 107.8 . . ?
C00Q C00X C01C 110.67(13) . . ?
C00Q C00X C01F 112.90(14) . . ?
C01C C00X H00X 107.8 . . ?
C01F C00X H00X 107.8 . . ?
C01F C00X C01C 109.78(14) . . ?
C00O C00Y H00J 109.5 . . ?
C00O C00Y H00K 109.5 . . ?
C00O C00Y H00N 109.5 . . ?
H00J C00Y H00K 109.5 . . ?
H00J C00Y H00N 109.5 . . ?
H00K C00Y H00N 109.5 . . ?
C00Q C00Z H00Z 119.2 . . ?
C00R C00Z C00Q 121.62(15) . . ?
C00R C00Z H00Z 119.2 . . ?
C00F C010 H010 108.2 . . ?
C00F C010 C01B 111.66(14) . . ?
C00F C010 C01D 111.99(14) . . ?
C01B C010 H010 108.2 . . ?
C01B C010 C01D 108.46(14) . . ?
C01D C010 H010 108.2 . . ?
O3 C011 H01A 110.2 . . ?
O3 C011 H01B 110.2 . . ?
O3 C011 C016 107.37(13) . . ?
H01A C011 H01B 108.5 . . ?
C016 C011 H01A 110.2 . . ?
C016 C011 H01B 110.2 . . ?
C00V C012 H01C 107.2 . . ?
C00V C012 H012 106.8 . . ?
C00V C012 C01H 112.4(2) . . ?
C00V C012 C6 110.3(3) . . ?
C01G C012 C00V 113.7(3) . . ?
C01G C012 H012 106.8 . . ?
C01G C012 C01H 109.9(3) . . ?
C01H C012 H012 106.8 . . ?
C01I C012 C00V 111.7(3) . . ?
C01I C012 H01C 107.2 . . ?
C01I C012 C6 112.7(4) . . ?
C6 C012 H01C 107.2 . . ?
O4 C013 H01D 109.5 . . ?
O4 C013 H01E 109.5 . . ?
O4 C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C00J C014 H01G 109.5 . . ?
C00J C014 H01H 109.5 . . ?
C00J C014 H01I 109.5 . . ?
H01G C014 H01H 109.5 . . ?
H01G C014 H01I 109.5 . . ?
H01H C014 H01I 109.5 . . ?
C00L C015 H01J 109.5 . . ?
C00L C015 H01K 109.5 . . ?
C00L C015 H01L 109.5 . . ?
H01J C015 H01K 109.5 . . ?
H01J C015 H01L 109.5 . . ?
H01K C015 H01L 109.5 . . ?
O4 C016 C011 106.46(12) . . ?
O4 C016 H01M 110.4 . . ?
O4 C016 H01N 110.4 . . ?
C011 C016 H01M 110.4 . . ?
C011 C016 H01N 110.4 . . ?
H01M C016 H01N 108.6 . . ?
C00L C017 H01O 109.5 . . ?
C00L C017 H01P 109.5 . . ?
C00L C017 H01Q 109.5 . . ?
H01O C017 H01P 109.5 . . ?
H01O C017 H01Q 109.5 . . ?
H01P C017 H01Q 109.5 . . ?
C00K C018 H01R 109.5 . . ?
C00K C018 H01S 109.5 . . ?
C00K C018 H01T 109.5 . . ?
H01R C018 H01S 109.5 . . ?
H01R C018 H01T 109.5 . . ?
H01S C018 H01T 109.5 . . ?
C00V C019 H019 119.4 . . ?
C00W C019 C00V 121.25(16) . . ?
C00W C019 H019 119.4 . . ?
C00I C01A H01U 109.5 . . ?
C00I C01A H01V 109.5 . . ?
C00I C01A H01W 109.5 . . ?
H01U C01A H01V 109.5 . . ?
H01U C01A H01W 109.5 . . ?
H01V C01A H01W 109.5 . . ?
C010 C01B H01X 109.5 . . ?
C010 C01B H01Y 109.5 . . ?
C010 C01B H 109.5 . . ?
H01X C01B H01Y 109.5 . . ?
H01X C01B H 109.5 . . ?
H01Y C01B H 109.5 . . ?
C00X C01C H01Z 109.5 . . ?
C00X C01C HA 109.5 . . ?
C00X C01C HB 109.5 . . ?
H01Z C01C HA 109.5 . . ?
H01Z C01C HB 109.5 . . ?
HA C01C HB 109.5 . . ?
C010 C01D H01 109.5 . . ?
C010 C01D HC 109.5 . . ?
C010 C01D HD 109.5 . . ?
H01 C01D HC 109.5 . . ?
H01 C01D HD 109.5 . . ?
HC C01D HD 109.5 . . ?
C00E C01E H1 109.5 . . ?
C00E C01E HE 109.5 . . ?
C00E C01E HF 109.5 . . ?
H1 C01E HE 109.5 . . ?
H1 C01E HF 109.5 . . ?
HE C01E HF 109.5 . . ?
C00X C01F H2 109.5 . . ?
C00X C01F HG 109.5 . . ?
C00X C01F HH 109.5 . . ?
H2 C01F HG 109.5 . . ?
H2 C01F HH 109.5 . . ?
HG C01F HH 109.5 . . ?
C012 C01G H3 109.5 . . ?
C012 C01G HI 109.5 . . ?
C012 C01G HJ 109.5 . . ?
H3 C01G HI 109.5 . . ?
H3 C01G HJ 109.5 . . ?
HI C01G HJ 109.5 . . ?
C012 C01H H5 109.5 . . ?
C012 C01H HK 109.5 . . ?
C012 C01H HL 109.5 . . ?
H5 C01H HK 109.5 . . ?
H5 C01H HL 109.5 . . ?
HK C01H HL 109.5 . . ?
C012 C01I H6 109.5 . . ?
C012 C01I HM 109.5 . . ?
C012 C01I HN 109.5 . . ?
H6 C01I HM 109.5 . . ?
H6 C01I HN 109.5 . . ?
HM C01I HN 109.5 . . ?
C012 C6 H6A 109.5 . . ?
C012 C6 H6B 109.5 . . ?
C012 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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 C00E C00I C00J 59.79(10) . . . . ?
Fe1 C00E C00I C01A -124.96(16) . . . . ?
Fe1 C00E C00K C00O -60.64(10) . . . . ?
Fe1 C00E C00K C018 120.38(15) . . . . ?
Fe1 C00I C00J C00O 62.03(10) . . . . ?
Fe1 C00I C00J C014 -119.73(16) . . . . ?
Fe1 C00J C00O C00K 59.29(10) . . . . ?
Fe1 C00J C00O C00Y -125.30(15) . . . . ?
Fe1 C00K C00O C00J -58.19(10) . . . . ?
Fe1 C00K C00O C00Y 126.52(16) . . . . ?
Mg1 O3 C011 C016 12.36(17) . . . . ?
Mg1 O4 C016 C011 55.58(13) . . . . ?
Mg1 N2 C009 C00D -95.59(14) . . . . ?
Mg1 N2 C009 C00Q 81.29(14) . . . . ?
Mg1 N2 C5 C4 -9.48(19) . . . . ?
Mg1 N2 C5 C00S 171.97(10) . . . . ?
Mg1 N1 C3 C4 10.3(2) . . . . ?
Mg1 N1 C3 C00N -172.57(11) . . . . ?
Mg1 N1 C00H C00F 94.87(14) . . . . ?
Mg1 N1 C00H C00V -81.77(15) . . . . ?
O3 C011 C016 O4 -44.51(16) . . . . ?
N2 C009 C00D C00L -6.8(2) . . . . ?
N2 C009 C00D C00M 173.18(12) . . . . ?
N2 C009 C00Q C00X 7.2(2) . . . . ?
N2 C009 C00Q C00Z -175.18(13) . . . . ?
N1 C3 C4 C5 15.8(3) . . . . ?
N1 C00H C00V C012 -1.8(2) . . . . ?
N1 C00H C00V C019 177.87(14) . . . . ?
C009 N2 C5 C4 173.09(13) . . . . ?
C009 N2 C5 C00S -5.5(2) . . . . ?
C009 C00D C00L C015 106.15(16) . . . . ?
C009 C00D C00L C017 -130.59(15) . . . . ?
C009 C00D C00M C00R 2.7(2) . . . . ?
C009 C00Q C00X C01C 91.91(17) . . . . ?
C009 C00Q C00X C01F -144.59(15) . . . . ?
C009 C00Q C00Z C00R 1.2(2) . . . . ?
C3 N1 C00H C00F -84.30(17) . . . . ?
C3 N1 C00H C00V 99.06(16) . . . . ?
C3 C4 C5 N2 -16.0(3) . . . . ?
C3 C4 C5 C00S 162.60(15) . . . . ?
C5 N2 C009 C00D 81.84(17) . . . . ?
C5 N2 C009 C00Q -101.28(16) . . . . ?
C00D C009 C00Q C00X -175.92(13) . . . . ?
C00D C009 C00Q C00Z 1.7(2) . . . . ?
C00D C00M C00R C00Z 0.1(2) . . . . ?
C00E C00I C00J Fe1 -59.93(10) . . . . ?
C00E C00I C00J C00O 2.10(17) . . . . ?
C00E C00I C00J C014 -179.66(15) . . . . ?
C00E C00K C00O Fe1 59.30(10) . . . . ?
C00E C00K C00O C00J 1.11(17) . . . . ?
C00E C00K C00O C00Y -174.19(15) . . . . ?
C00F C00H C00V C012 -178.46(15) . . . . ?
C00F C00H C00V C019 1.2(2) . . . . ?
C00F C00P C00W C019 1.1(3) . . . . ?
C00H N1 C3 C4 -170.50(14) . . . . ?
C00H N1 C3 C00N 6.6(2) . . . . ?
C00H C00F C00P C00W -0.5(2) . . . . ?
C00H C00F C010 C01B -116.16(16) . . . . ?
C00H C00F C010 C01D 121.98(16) . . . . ?
C00H C00V C012 C01G 115.9(4) . . . . ?
C00H C00V C012 C01H -118.4(5) . . . . ?
C00H C00V C012 C01I -90.3(6) . . . . ?
C00H C00V C012 C6 143.4(6) . . . . ?
C00H C00V C019 C00W -0.7(3) . . . . ?
C00I C00E C00K Fe1 60.83(11) . . . . ?
C00I C00E C00K C00O 0.19(17) . . . . ?
C00I C00E C00K C018 -178.79(14) . . . . ?
C00I C00J C00O Fe1 -61.30(10) . . . . ?
C00I C00J C00O C00K -2.01(17) . . . . ?
C00I C00J C00O C00Y 173.40(14) . . . . ?
C00K C00E C00I Fe1 -61.20(11) . . . . ?
C00K C00E C00I C00J -1.41(17) . . . . ?
C00K C00E C00I C01A 173.84(15) . . . . ?
C00L C00D C00M C00R -177.27(14) . . . . ?
C00M C00D C00L C015 -73.83(17) . . . . ?
C00M C00D C00L C017 49.43(19) . . . . ?
C00M C00R C00Z C00Q -2.1(2) . . . . ?
C00N C3 C4 C5 -161.43(15) . . . . ?
C00P C00F C00H N1 -177.17(13) . . . . ?
C00P C00F C00H C00V -0.6(2) . . . . ?
C00P C00F C010 C01B 63.29(19) . . . . ?
C00P C00F C010 C01D -58.56(19) . . . . ?
C00P C00W C019 C00V -0.5(3) . . . . ?
C00Q C009 C00D C00L 176.37(13) . . . . ?
C00Q C009 C00D C00M -3.6(2) . . . . ?
C00T O3 C011 C016 161.04(13) . . . . ?
C00X C00Q C00Z C00R 178.85(14) . . . . ?
C00Z C00Q C00X C01C -85.70(18) . . . . ?
C00Z C00Q C00X C01F 37.8(2) . . . . ?
C010 C00F C00H N1 2.3(2) . . . . ?
C010 C00F C00H C00V 178.84(14) . . . . ?
C010 C00F C00P C00W 180.00(15) . . . . ?
C012 C00V C019 C00W 179.00(16) . . . . ?
C013 O4 C016 C011 -160.65(13) . . . . ?
C014 C00J C00O Fe1 120.44(15) . . . . ?
C014 C00J C00O C00K 179.73(14) . . . . ?
C014 C00J C00O C00Y -4.9(2) . . . . ?
C018 C00K C00O Fe1 -121.76(16) . . . . ?
C018 C00K C00O C00J -179.94(15) . . . . ?
C018 C00K C00O C00Y 4.8(3) . . . . ?
C019 C00V C012 C01G -63.7(4) . . . . ?
C019 C00V C012 C01H 62.0(5) . . . . ?
C019 C00V C012 C01I 90.1(6) . . . . ?
C019 C00V C012 C6 -36.2(6) . . . . ?
C01A C00I C00J Fe1 124.84(16) . . . . ?
C01A C00I C00J C00O -173.13(15) . . . . ?
C01A C00I C00J C014 5.1(3) . . . . ?
C01E C00E C00I Fe1 123.12(16) . . . . ?
C01E C00E C00I C00J -177.09(15) . . . . ?
C01E C00E C00I C01A -1.8(3) . . . . ?
C01E C00E C00K Fe1 -123.42(16) . . . . ?
C01E C00E C00K C00O 175.93(15) . . . . ?
C01E C00E C00K C018 -3.0(3) . . . . ?

_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 1.671
_oxdiff_exptl_absorpt_empirical_full_min 0.729
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DME'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fg160_red
_database_code_depnum_ccdc_archive 'CCDC 2529862'
loop_
_audit_author_name
_audit_author_address
'Franziska Gilch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2024-11-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        DippBDIMgFpP4
_chemical_formula_moiety         'C36 H46 Fe Mg N2 O2 P4, 0.5[C7H8]'
_chemical_formula_sum            'C39.50 H50 Fe Mg N2 O2 P4'
_chemical_formula_weight         788.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         C39H48FeMgN2O2P4
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   42.1585(5)
_cell_length_b                   11.94440(10)
_cell_length_c                   16.16690(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.8960(10)
_cell_angle_gamma                90
_cell_volume                     8130.57(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    26726
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.6830
_cell_measurement_theta_min      2.7100
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.569
_exptl_absorpt_coefficient_mu    4.887
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -8 2 0.0279
1 -4 -9 0.0912
3 8 0 0.0269
-2 3 10 0.0245
-5 -5 8 0.0283
22 -4 2 0.0327
-21 4 -3 0.0279
-26 -1 -3 0.0198
10 1 -10 0.0951
27 1 -2 0.0350

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
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
-3.7396 -7.5981 1.5744 0.2207 0.9305 0.2922
1.4895 -4.3363 -8.6961 0.1578 0.6500 -0.7434
3.1945 7.6985 -0.0209 -0.2288 -0.9623 -0.1468
-2.4241 2.9751 9.6789 -0.1206 -0.4919 0.8622
-5.0395 -5.0650 7.7923 0.1247 0.5368 0.8345
22.4852 -4.0436 1.9962 -0.7842 0.5989 0.1625
-21.1992 4.0541 -3.3314 0.7603 -0.5800 -0.2926
-25.5458 -1.3486 -2.7993 0.9879 0.0799 -0.1326
10.3247 1.3098 -9.7407 -0.2265 -0.0142 -0.9739
27.0306 0.9587 -1.5299 -0.9624 0.0225 -0.2708

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            51258
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.080
_diffrn_reflns_theta_min         3.847
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     47.00  72.00   0.50    3.22    --   62.96-154.00 -26.00   50
  2  ω     30.00  55.00   0.50    3.22    --   62.96-121.00 131.00   50
  3  ω    -80.00 -54.00   0.50    3.22    --  -63.83-154.00 -26.00   52
  4  ω    -75.00 -35.00   0.50    3.22    --  -63.83 121.00-145.00   80
  5  ω   -102.00 -75.00   0.50    3.22    --  -73.70-154.00 -26.00   54
  6  ω    -98.00 -69.00   0.50    3.22    --  -73.70 121.00-145.00   58
  7  ω     56.00  81.00   0.50    3.22    --   75.50-154.00 -26.00   50
  8  ω     62.00  87.00   0.50    3.22    --   75.50 154.00  12.00   50
  9  ω     56.00  81.00   0.50    3.22    --   75.94-154.00 -26.00   50
 10  ω     43.00  68.00   0.50    3.22    --   75.94-121.00 131.00   50
 11  ω    -92.00 -67.00   0.50    3.22    --  -76.64 121.00-145.00   50
 12  ω   -105.00 -80.00   0.50    3.22    --  -76.64 154.00  12.00   50
 13  ω   -108.00 -83.00   0.50    3.22    --  -76.64-154.00 -26.00   50
 14  ω     35.00 108.00   0.50    3.22    --   62.96  15.00  30.00  146
 15  ω     34.00 107.00   0.50    3.22    --   62.96  15.00 -90.00  146
 16  ω     28.00  70.00   0.50    3.22    --   62.96 -95.00 -30.00   84
 17  ω     26.00  69.00   0.50    3.22    --   62.96 -95.00  60.00   86
 18  ω     33.00  65.00   0.50    3.22    --   62.96 -95.00-150.00   64
 19  ω     38.00  63.00   0.50    3.22    --   75.94 -95.00 -30.00   50
 20  ω   -109.00 -74.00   0.50    3.22    --  -78.25 130.00 161.42   70
 21  ω    -75.00 -49.00   0.50    3.22    --  -78.25 125.00 121.40   52
 22  ω    -62.00 -37.00   0.50    3.22    --  -78.25  57.00-109.02   50
 23  ω   -118.00 -58.00   0.50    3.22    --  -78.25 144.00-136.56  120
 24  ω   -108.00 -58.00   0.50    3.22    --  -78.25 134.00-142.11  100
 25  ω   -116.00 -41.00   0.50    3.22    --  -78.25 141.00 178.90  150
 26  ω    -82.00 -45.00   0.50    3.22    --  -78.25  98.00 -58.07   74
 27  ω    -99.00 -45.00   0.50    3.22    --  -78.25 115.00 -62.96  108
 28  ω    -83.00 -45.00   0.50    3.22    --  -78.25  89.00-171.75   76
 29  ω    -64.00 -39.00   0.50    3.22    --  -78.25  61.00-134.14   50
 30  ω     44.00  84.00   0.50    3.22    --   79.75  -2.00 -23.76   80
 31  ω     57.00  98.00   0.50    3.22    --   79.75   1.00  96.83   82
 32  ω     71.00 126.00   0.50    3.22    --   79.75  22.00  46.78  110
 33  ω     75.00 122.00   0.50    3.22    --   79.75  23.00 -32.91   94
 34  ω     71.00 127.00   0.50    3.22    --   79.75  22.00 -67.85  112
 35  ω     70.00 126.00   0.50    3.22    --   79.75  21.00  18.62  112
 36  ω     61.00 120.00   0.50    3.22    --   79.75  21.00-101.03  118
 37  ω     90.00 115.00   0.50    3.22    --   79.75  -2.00 -23.76   50
 38  ω     43.00  83.00   0.50    3.22    --   79.75  -4.00-138.78   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0360359000
_diffrn_orient_matrix_UB_12      -0.0148145000
_diffrn_orient_matrix_UB_13      -0.0169322000
_diffrn_orient_matrix_UB_21      0.0047374000
_diffrn_orient_matrix_UB_22      -0.1269985000
_diffrn_orient_matrix_UB_23      -0.0106013000
_diffrn_orient_matrix_UB_31      -0.0041311000
_diffrn_orient_matrix_UB_32      -0.0170954000
_diffrn_orient_matrix_UB_33      0.0933048000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7273
_reflns_number_total             8243
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.131a 64-bit (release 19-07-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         8243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+5.8378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1086
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00K(H00K), C00L(H00L), C00U(H00U), C00V(H00V)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00W(H00W), C010(H010), C012(H012), C013(H013), C015(H015)
2.c Idealised Me refined as rotating group:
 C00P(H00A,H00B,H00C), C00T(H00D,H00E,H00F), C00X(H00G,H00H,H00I), C011(H01A,
 H01B,H01C), C014(H01D,H01E,H01F), C016(H01G,H01H,H01I), C017(H01J,H01K,H01L),
 C018(H01M,H01N,H01O), C019(H01P,H01Q,H01R), C01A(H01S,H01T,H01U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55403(2) 0.02168(3) 0.36150(2) 0.02606(9) Uani 1 1 d . . . . .
P1 P 0.58132(2) 0.15028(4) 0.44385(3) 0.02440(12) Uani 1 1 d . . . . .
P4 P 0.60351(2) 0.26228(5) 0.60344(3) 0.03373(13) Uani 1 1 d . . . . .
Mg1 Mg 0.62134(2) 0.32113(5) 0.46063(4) 0.02188(14) Uani 1 1 d . . . . .
P3 P 0.59767(2) 0.08579(5) 0.56788(4) 0.04585(17) Uani 1 1 d . . . . .
P2 P 0.55725(2) 0.19735(6) 0.55771(4) 0.04531(17) Uani 1 1 d . . . . .
N1 N 0.61724(4) 0.48384(12) 0.42454(9) 0.0206(3) Uani 1 1 d . . . . .
N2 N 0.66658(4) 0.30961(13) 0.42292(9) 0.0210(3) Uani 1 1 d . . . . .
O2 O 0.56667(5) 0.15610(15) 0.21674(10) 0.0488(4) Uani 1 1 d . . . . .
O1 O 0.49414(4) 0.12623(17) 0.39945(14) 0.0580(5) Uani 1 1 d . . . . .
C3 C 0.63839(5) 0.53856(15) 0.38170(10) 0.0211(4) Uani 1 1 d . . . . .
C5 C 0.68135(4) 0.38921(16) 0.38197(10) 0.0214(4) Uani 1 1 d . . . . .
C00D C 0.58975(5) 0.54076(15) 0.45321(11) 0.0221(4) Uani 1 1 d . . . . .
C00E C 0.68248(4) 0.20767(15) 0.44733(11) 0.0219(4) Uani 1 1 d . . . . .
C4 C 0.66766(5) 0.49316(16) 0.36076(11) 0.0222(4) Uani 1 1 d . . . . .
H4 H 0.680026 0.539694 0.327279 0.027 Uiso 1 1 calc R U . . .
C00G C 0.69237(5) 0.19472(16) 0.53170(11) 0.0242(4) Uani 1 1 d . . . . .
C00H C 0.68482(5) 0.11800(16) 0.39156(11) 0.0254(4) Uani 1 1 d . . . . .
C00I C 0.56053(5) 0.53061(16) 0.40923(12) 0.0257(4) Uani 1 1 d . . . . .
C00J C 0.59237(5) 0.59861(16) 0.52980(11) 0.0273(4) Uani 1 1 d . . . . .
C00K C 0.67499(5) 0.12829(18) 0.29970(12) 0.0298(4) Uani 1 1 d . . . . .
H00K H 0.669457 0.208283 0.287763 0.036 Uiso 1 1 calc R U . . .
C00L C 0.55754(5) 0.47297(17) 0.32515(13) 0.0298(4) Uani 1 1 d . . . . .
H00L H 0.578585 0.438964 0.314101 0.036 Uiso 1 1 calc R U . . .
C00M C 0.70368(5) 0.09053(17) 0.55786(12) 0.0298(4) Uani 1 1 d . . . . .
H00M H 0.710545 0.080674 0.614271 0.036 Uiso 1 1 calc R U . . .
C00N C 0.53359(5) 0.57582(17) 0.44300(14) 0.0328(5) Uani 1 1 d . . . . .
H00N H 0.513562 0.568766 0.413790 0.039 Uiso 1 1 calc R U . . .
C00O C 0.53554(6) 0.63070(17) 0.51825(14) 0.0351(5) Uani 1 1 d . . . . .
H00O H 0.516943 0.660315 0.540870 0.042 Uiso 1 1 calc R U . . .
C00P C 0.63172(5) 0.65687(16) 0.35200(12) 0.0300(4) Uani 1 1 d . . . . .
H00A H 0.626382 0.656109 0.292296 0.045 Uiso 1 1 calc R U . . .
H00B H 0.650603 0.703347 0.363324 0.045 Uiso 1 1 calc R U . . .
H00C H 0.613870 0.687733 0.381152 0.045 Uiso 1 1 calc R U . . .
C00Q C 0.56468(6) 0.64237(17) 0.56054(13) 0.0339(5) Uani 1 1 d . . . . .
H00Q H 0.565861 0.681230 0.611879 0.041 Uiso 1 1 calc R U . . .
C00R C 0.69615(6) 0.01558(17) 0.42135(13) 0.0325(5) Uani 1 1 d . . . . .
H00R H 0.697687 -0.045485 0.384113 0.039 Uiso 1 1 calc R U . . .
C00S C 0.58779(6) -0.10112(17) 0.39736(14) 0.0377(5) Uani 1 1 d . . . . .
H00S H 0.608594 -0.085881 0.419842 0.045 Uiso 1 1 calc R U . . .
C00T C 0.71491(5) 0.37173(18) 0.35593(13) 0.0318(4) Uani 1 1 d . . . . .
H00D H 0.726870 0.328423 0.398492 0.048 Uiso 1 1 calc R U . . .
H00E H 0.725158 0.444545 0.349090 0.048 Uiso 1 1 calc R U . . .
H00F H 0.714455 0.330870 0.303316 0.048 Uiso 1 1 calc R U . . .
C00U C 0.69129(5) 0.29247(17) 0.59201(12) 0.0294(4) Uani 1 1 d . . . . .
H00U H 0.671498 0.335844 0.577481 0.035 Uiso 1 1 calc R U . . .
C00V C 0.62417(6) 0.61514(19) 0.57696(12) 0.0342(5) Uani 1 1 d . . . . .
H00V H 0.640457 0.570108 0.548770 0.041 Uiso 1 1 calc R U . . .
C00W C 0.70522(6) 0.00069(18) 0.50395(14) 0.0351(5) Uani 1 1 d . . . . .
H00W H 0.712434 -0.070319 0.523567 0.042 Uiso 1 1 calc R U . . .
C00X C 0.53297(6) 0.37929(18) 0.32435(14) 0.0373(5) Uani 1 1 d . . . . .
H00G H 0.538228 0.327027 0.369719 0.056 Uiso 1 1 calc R U . . .
H00H H 0.533022 0.339351 0.271401 0.056 Uiso 1 1 calc R U . . .
H00I H 0.511872 0.411260 0.331400 0.056 Uiso 1 1 calc R U . . .
C2 C 0.56130(6) 0.10517(18) 0.27424(13) 0.0327(5) Uani 1 1 d . . . . .
C1 C 0.51794(6) 0.08744(19) 0.38397(15) 0.0371(5) Uani 1 1 d . . . . .
C010 C 0.57869(6) -0.11382(18) 0.31223(14) 0.0384(5) Uani 1 1 d . . . . .
H010 H 0.592472 -0.108196 0.267695 0.046 Uiso 1 1 calc R U . . .
C011 C 0.54930(6) 0.5581(2) 0.25609(13) 0.0367(5) Uani 1 1 d . . . . .
H01A H 0.529330 0.595766 0.267383 0.055 Uiso 1 1 calc R U . . .
H01B H 0.546969 0.519069 0.202794 0.055 Uiso 1 1 calc R U . . .
H01C H 0.566343 0.613639 0.254037 0.055 Uiso 1 1 calc R U . . .
C012 C 0.56030(7) -0.11524(18) 0.44264(15) 0.0419(6) Uani 1 1 d . . . . .
H012 H 0.559288 -0.110831 0.501118 0.050 Uiso 1 1 calc R U . . .
C013 C 0.54579(6) -0.13620(18) 0.30455(16) 0.0421(6) Uani 1 1 d . . . . .
H013 H 0.533555 -0.148357 0.254396 0.050 Uiso 1 1 calc R U . . .
C014 C 0.70243(6) 0.0949(2) 0.24579(13) 0.0418(6) Uani 1 1 d . . . . .
H01D H 0.720943 0.142047 0.259801 0.063 Uiso 1 1 calc R U . . .
H01E H 0.695903 0.105046 0.187230 0.063 Uiso 1 1 calc R U . . .
H01F H 0.707940 0.016183 0.255940 0.063 Uiso 1 1 calc R U . . .
C015 C 0.53443(7) -0.13717(19) 0.38532(17) 0.0468(6) Uani 1 1 d . . . . .
H015 H 0.513094 -0.150289 0.398945 0.056 Uiso 1 1 calc R U . . .
C016 C 0.68975(7) 0.2555(2) 0.68256(13) 0.0462(6) Uani 1 1 d . . . . .
H01G H 0.672486 0.201312 0.687363 0.069 Uiso 1 1 calc R U . . .
H01H H 0.685829 0.320854 0.717238 0.069 Uiso 1 1 calc R U . . .
H01I H 0.709947 0.220717 0.700928 0.069 Uiso 1 1 calc R U . . .
C017 C 0.71936(6) 0.3716(2) 0.58300(15) 0.0427(6) Uani 1 1 d . . . . .
H01J H 0.739255 0.329535 0.590576 0.064 Uiso 1 1 calc R U . . .
H01K H 0.718790 0.430670 0.624956 0.064 Uiso 1 1 calc R U . . .
H01L H 0.718049 0.405330 0.527676 0.064 Uiso 1 1 calc R U . . .
C018 C 0.63446(7) 0.7381(2) 0.57598(15) 0.0462(6) Uani 1 1 d . . . . .
H01M H 0.637110 0.761889 0.518727 0.069 Uiso 1 1 calc R U . . .
H01N H 0.654656 0.746662 0.608126 0.069 Uiso 1 1 calc R U . . .
H01O H 0.618208 0.784468 0.600480 0.069 Uiso 1 1 calc R U . . .
C019 C 0.64576(6) 0.0564(2) 0.27760(15) 0.0446(6) Uani 1 1 d . . . . .
H01P H 0.650833 -0.022539 0.288123 0.067 Uiso 1 1 calc R U . . .
H01Q H 0.639433 0.066558 0.218916 0.067 Uiso 1 1 calc R U . . .
H01R H 0.628274 0.079169 0.311612 0.067 Uiso 1 1 calc R U . . .
C01A C 0.62343(8) 0.5748(3) 0.66652(15) 0.0597(8) Uani 1 1 d . . . . .
H01S H 0.608554 0.621000 0.696353 0.090 Uiso 1 1 calc R U . . .
H01T H 0.644720 0.581141 0.693370 0.090 Uiso 1 1 calc R U . . .
H01U H 0.616534 0.496502 0.667300 0.090 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.3023(6) . ?
Fe1 C00S 2.105(2) . ?
Fe1 C2 1.767(2) . ?
Fe1 C1 1.766(2) . ?
Fe1 C010 2.102(2) . ?
Fe1 C012 2.105(2) . ?
Fe1 C013 2.119(2) . ?
Fe1 C015 2.113(2) . ?
P1 Mg1 2.6529(8) . ?
P1 P3 2.2247(7) . ?
P1 P2 2.2188(7) . ?
P4 Mg1 2.5623(8) . ?
P4 P3 2.1956(8) . ?
P4 P2 2.1922(9) . ?
Mg1 N1 2.0340(16) . ?
Mg1 N2 2.0363(17) . ?
P3 P2 2.1630(11) . ?
N1 C3 1.328(2) . ?
N1 C00D 1.440(2) . ?
N2 C5 1.331(2) . ?
N2 C00E 1.436(2) . ?
O2 C2 1.143(3) . ?
O1 C1 1.144(3) . ?
C3 C4 1.404(3) . ?
C3 C00P 1.514(3) . ?
C5 C4 1.404(3) . ?
C5 C00T 1.511(3) . ?
C00D C00I 1.396(3) . ?
C00D C00J 1.417(3) . ?
C00E C00G 1.415(3) . ?
C00E C00H 1.407(3) . ?
C4 H4 0.9500 . ?
C00G C00M 1.391(3) . ?
C00G C00U 1.523(3) . ?
C00H C00K 1.527(3) . ?
C00H C00R 1.390(3) . ?
C00I C00L 1.523(3) . ?
C00I C00N 1.394(3) . ?
C00J C00Q 1.393(3) . ?
C00J C00V 1.521(3) . ?
C00K H00K 1.0000 . ?
C00K C014 1.536(3) . ?
C00K C019 1.529(3) . ?
C00L H00L 1.0000 . ?
C00L C00X 1.524(3) . ?
C00L C011 1.537(3) . ?
C00M H00M 0.9500 . ?
C00M C00W 1.386(3) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.381(3) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.383(3) . ?
C00P H00A 0.9800 . ?
C00P H00B 0.9800 . ?
C00P H00C 0.9800 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00W 1.382(3) . ?
C00S H00S 0.9500 . ?
C00S C010 1.418(3) . ?
C00S C012 1.412(4) . ?
C00T H00D 0.9800 . ?
C00T H00E 0.9800 . ?
C00T H00F 0.9800 . ?
C00U H00U 1.0000 . ?
C00U C016 1.533(3) . ?
C00U C017 1.527(3) . ?
C00V H00V 1.0000 . ?
C00V C018 1.532(3) . ?
C00V C01A 1.528(3) . ?
C00W H00W 0.9500 . ?
C00X H00G 0.9800 . ?
C00X H00H 0.9800 . ?
C00X H00I 0.9800 . ?
C010 H010 0.9500 . ?
C010 C013 1.412(4) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H012 0.9500 . ?
C012 C015 1.419(4) . ?
C013 H013 0.9500 . ?
C013 C015 1.413(4) . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C015 H015 0.9500 . ?
C016 H01G 0.9800 . ?
C016 H01H 0.9800 . ?
C016 H01I 0.9800 . ?
C017 H01J 0.9800 . ?
C017 H01K 0.9800 . ?
C017 H01L 0.9800 . ?
C018 H01M 0.9800 . ?
C018 H01N 0.9800 . ?
C018 H01O 0.9800 . ?
C019 H01P 0.9800 . ?
C019 H01Q 0.9800 . ?
C019 H01R 0.9800 . ?
C01A H01S 0.9800 . ?
C01A H01T 0.9800 . ?
C01A H01U 0.9800 . ?

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
C00S Fe1 P1 89.69(7) . . ?
C00S Fe1 C012 39.19(10) . . ?
C00S Fe1 C013 66.00(10) . . ?
C00S Fe1 C015 65.74(11) . . ?
C2 Fe1 P1 89.05(7) . . ?
C2 Fe1 C00S 118.11(10) . . ?
C2 Fe1 C010 91.31(10) . . ?
C2 Fe1 C012 156.17(10) . . ?
C2 Fe1 C013 100.75(10) . . ?
C2 Fe1 C015 137.53(10) . . ?
C1 Fe1 P1 89.71(7) . . ?
C1 Fe1 C00S 146.18(10) . . ?
C1 Fe1 C2 95.69(11) . . ?
C1 Fe1 C010 150.23(10) . . ?
C1 Fe1 C012 107.43(11) . . ?
C1 Fe1 C013 111.16(10) . . ?
C1 Fe1 C015 90.74(11) . . ?
C010 Fe1 P1 119.38(7) . . ?
C010 Fe1 C00S 39.40(9) . . ?
C010 Fe1 C012 65.73(9) . . ?
C010 Fe1 C013 39.08(10) . . ?
C010 Fe1 C015 65.36(10) . . ?
C012 Fe1 P1 96.59(7) . . ?
C012 Fe1 C013 65.92(9) . . ?
C012 Fe1 C015 39.33(10) . . ?
C013 Fe1 P1 155.64(7) . . ?
C015 Fe1 P1 133.03(8) . . ?
C015 Fe1 C013 39.02(10) . . ?
Fe1 P1 Mg1 150.33(3) . . ?
P3 P1 Fe1 114.41(3) . . ?
P3 P1 Mg1 90.44(3) . . ?
P2 P1 Fe1 114.37(3) . . ?
P2 P1 Mg1 92.03(3) . . ?
P2 P1 P3 58.26(3) . . ?
P3 P4 Mg1 93.53(3) . . ?
P2 P4 Mg1 95.14(3) . . ?
P2 P4 P3 59.07(3) . . ?
P4 Mg1 P1 70.55(2) . . ?
N1 Mg1 P1 131.40(5) . . ?
N1 Mg1 P4 119.74(5) . . ?
N1 Mg1 N2 92.64(7) . . ?
N2 Mg1 P1 121.19(5) . . ?
N2 Mg1 P4 124.97(5) . . ?
P4 P3 P1 85.93(3) . . ?
P2 P3 P1 60.73(3) . . ?
P2 P3 P4 60.39(3) . . ?
P4 P2 P1 86.16(3) . . ?
P3 P2 P1 61.01(3) . . ?
P3 P2 P4 60.54(3) . . ?
C3 N1 Mg1 124.75(13) . . ?
C3 N1 C00D 120.53(15) . . ?
C00D N1 Mg1 114.63(11) . . ?
C5 N2 Mg1 124.71(13) . . ?
C5 N2 C00E 121.27(16) . . ?
C00E N2 Mg1 113.98(12) . . ?
N1 C3 C4 123.83(17) . . ?
N1 C3 C00P 120.37(17) . . ?
C4 C3 C00P 115.80(17) . . ?
N2 C5 C4 123.79(17) . . ?
N2 C5 C00T 120.53(17) . . ?
C4 C5 C00T 115.68(17) . . ?
C00I C00D N1 119.91(16) . . ?
C00I C00D C00J 121.01(18) . . ?
C00J C00D N1 118.87(17) . . ?
C00G C00E N2 117.94(16) . . ?
C00H C00E N2 121.11(16) . . ?
C00H C00E C00G 120.52(17) . . ?
C3 C4 C5 129.62(17) . . ?
C3 C4 H4 115.2 . . ?
C5 C4 H4 115.2 . . ?
C00E C00G C00U 121.10(17) . . ?
C00M C00G C00E 118.10(17) . . ?
C00M C00G C00U 120.80(17) . . ?
C00E C00H C00K 122.53(17) . . ?
C00R C00H C00E 118.82(17) . . ?
C00R C00H C00K 118.65(18) . . ?
C00D C00I C00L 121.66(18) . . ?
C00N C00I C00D 118.83(18) . . ?
C00N C00I C00L 119.50(19) . . ?
C00D C00J C00V 121.93(18) . . ?
C00Q C00J C00D 117.70(19) . . ?
C00Q C00J C00V 120.36(18) . . ?
C00H C00K H00K 108.3 . . ?
C00H C00K C014 110.84(17) . . ?
C00H C00K C019 110.98(18) . . ?
C014 C00K H00K 108.3 . . ?
C019 C00K H00K 108.3 . . ?
C019 C00K C014 110.04(18) . . ?
C00I C00L H00L 108.0 . . ?
C00I C00L C00X 111.40(18) . . ?
C00I C00L C011 110.79(17) . . ?
C00X C00L H00L 108.0 . . ?
C00X C00L C011 110.53(17) . . ?
C011 C00L H00L 108.0 . . ?
C00G C00M H00M 119.1 . . ?
C00W C00M C00G 121.85(18) . . ?
C00W C00M H00M 119.1 . . ?
C00I C00N H00N 119.5 . . ?
C00O C00N C00I 121.0(2) . . ?
C00O C00N H00N 119.5 . . ?
C00N C00O H00O 120.1 . . ?
C00N C00O C00Q 119.7(2) . . ?
C00Q C00O H00O 120.1 . . ?
C3 C00P H00A 109.5 . . ?
C3 C00P H00B 109.5 . . ?
C3 C00P H00C 109.5 . . ?
H00A C00P H00B 109.5 . . ?
H00A C00P H00C 109.5 . . ?
H00B C00P H00C 109.5 . . ?
C00J C00Q H00Q 119.2 . . ?
C00O C00Q C00J 121.69(19) . . ?
C00O C00Q H00Q 119.2 . . ?
C00H C00R H00R 119.3 . . ?
C00W C00R C00H 121.42(19) . . ?
C00W C00R H00R 119.3 . . ?
Fe1 C00S H00S 124.8 . . ?
C010 C00S Fe1 70.20(13) . . ?
C010 C00S H00S 126.2 . . ?
C012 C00S Fe1 70.41(13) . . ?
C012 C00S H00S 126.2 . . ?
C012 C00S C010 107.6(2) . . ?
C5 C00T H00D 109.5 . . ?
C5 C00T H00E 109.5 . . ?
C5 C00T H00F 109.5 . . ?
H00D C00T H00E 109.5 . . ?
H00D C00T H00F 109.5 . . ?
H00E C00T H00F 109.5 . . ?
C00G C00U H00U 107.4 . . ?
C00G C00U C016 113.23(18) . . ?
C00G C00U C017 111.40(17) . . ?
C016 C00U H00U 107.4 . . ?
C017 C00U H00U 107.4 . . ?
C017 C00U C016 109.86(19) . . ?
C00J C00V H00V 108.0 . . ?
C00J C00V C018 111.24(18) . . ?
C00J C00V C01A 112.0(2) . . ?
C018 C00V H00V 108.0 . . ?
C01A C00V H00V 108.0 . . ?
C01A C00V C018 109.35(19) . . ?
C00M C00W H00W 120.4 . . ?
C00R C00W C00M 119.24(19) . . ?
C00R C00W H00W 120.4 . . ?
C00L C00X H00G 109.5 . . ?
C00L C00X H00H 109.5 . . ?
C00L C00X H00I 109.5 . . ?
H00G C00X H00H 109.5 . . ?
H00G C00X H00I 109.5 . . ?
H00H C00X H00I 109.5 . . ?
O2 C2 Fe1 177.5(2) . . ?
O1 C1 Fe1 177.4(2) . . ?
Fe1 C010 H010 124.5 . . ?
C00S C010 Fe1 70.39(12) . . ?
C00S C010 H010 125.6 . . ?
C013 C010 Fe1 71.13(13) . . ?
C013 C010 C00S 108.8(2) . . ?
C013 C010 H010 125.6 . . ?
C00L C011 H01A 109.5 . . ?
C00L C011 H01B 109.5 . . ?
C00L C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
Fe1 C012 H012 124.5 . . ?
C00S C012 Fe1 70.40(12) . . ?
C00S C012 H012 126.1 . . ?
C00S C012 C015 107.9(2) . . ?
C015 C012 Fe1 70.64(13) . . ?
C015 C012 H012 126.1 . . ?
Fe1 C013 H013 125.2 . . ?
C010 C013 Fe1 69.80(12) . . ?
C010 C013 H013 126.3 . . ?
C010 C013 C015 107.3(2) . . ?
C015 C013 Fe1 70.23(13) . . ?
C015 C013 H013 126.3 . . ?
C00K C014 H01D 109.5 . . ?
C00K C014 H01E 109.5 . . ?
C00K C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
Fe1 C015 H015 125.0 . . ?
C012 C015 Fe1 70.04(13) . . ?
C012 C015 H015 125.8 . . ?
C013 C015 Fe1 70.75(13) . . ?
C013 C015 C012 108.5(2) . . ?
C013 C015 H015 125.8 . . ?
C00U C016 H01G 109.5 . . ?
C00U C016 H01H 109.5 . . ?
C00U C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C00U C017 H01J 109.5 . . ?
C00U C017 H01K 109.5 . . ?
C00U C017 H01L 109.5 . . ?
H01J C017 H01K 109.5 . . ?
H01J C017 H01L 109.5 . . ?
H01K C017 H01L 109.5 . . ?
C00V C018 H01M 109.5 . . ?
C00V C018 H01N 109.5 . . ?
C00V C018 H01O 109.5 . . ?
H01M C018 H01N 109.5 . . ?
H01M C018 H01O 109.5 . . ?
H01N C018 H01O 109.5 . . ?
C00K C019 H01P 109.5 . . ?
C00K C019 H01Q 109.5 . . ?
C00K C019 H01R 109.5 . . ?
H01P C019 H01Q 109.5 . . ?
H01P C019 H01R 109.5 . . ?
H01Q C019 H01R 109.5 . . ?
C00V C01A H01S 109.5 . . ?
C00V C01A H01T 109.5 . . ?
C00V C01A H01U 109.5 . . ?
H01S C01A H01T 109.5 . . ?
H01S C01A H01U 109.5 . . ?
H01T C01A H01U 109.5 . . ?

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 C00S C010 C013 -61.07(16) . . . . ?
Fe1 C00S C012 C015 61.00(16) . . . . ?
Fe1 C010 C013 C015 -60.51(16) . . . . ?
Fe1 C012 C015 C013 60.59(16) . . . . ?
Fe1 C013 C015 C012 -60.14(16) . . . . ?
Mg1 N1 C3 C4 -4.8(2) . . . . ?
Mg1 N1 C3 C00P 175.00(13) . . . . ?
Mg1 N1 C00D C00I -83.83(18) . . . . ?
Mg1 N1 C00D C00J 90.89(18) . . . . ?
Mg1 N2 C5 C4 1.3(2) . . . . ?
Mg1 N2 C5 C00T -179.31(13) . . . . ?
Mg1 N2 C00E C00G -72.95(19) . . . . ?
Mg1 N2 C00E C00H 99.61(18) . . . . ?
N1 C3 C4 C5 -3.4(3) . . . . ?
N1 C00D C00I C00L -8.0(3) . . . . ?
N1 C00D C00I C00N 172.84(17) . . . . ?
N1 C00D C00J C00Q -173.06(17) . . . . ?
N1 C00D C00J C00V 8.1(3) . . . . ?
N2 C5 C4 C3 5.4(3) . . . . ?
N2 C00E C00G C00M 171.10(18) . . . . ?
N2 C00E C00G C00U -10.0(3) . . . . ?
N2 C00E C00H C00K 8.7(3) . . . . ?
N2 C00E C00H C00R -170.49(19) . . . . ?
C3 N1 C00D C00I 99.4(2) . . . . ?
C3 N1 C00D C00J -85.9(2) . . . . ?
C5 N2 C00E C00G 104.7(2) . . . . ?
C5 N2 C00E C00H -82.7(2) . . . . ?
C00D N1 C3 C4 171.58(17) . . . . ?
C00D N1 C3 C00P -8.6(3) . . . . ?
C00D C00I C00L C00X 125.3(2) . . . . ?
C00D C00I C00L C011 -111.2(2) . . . . ?
C00D C00I C00N C00O 0.6(3) . . . . ?
C00D C00J C00Q C00O -0.2(3) . . . . ?
C00D C00J C00V C018 110.5(2) . . . . ?
C00D C00J C00V C01A -126.8(2) . . . . ?
C00E N2 C5 C4 -176.13(16) . . . . ?
C00E N2 C5 C00T 3.3(3) . . . . ?
C00E C00G C00M C00W -0.4(3) . . . . ?
C00E C00G C00U C016 156.9(2) . . . . ?
C00E C00G C00U C017 -78.7(2) . . . . ?
C00E C00H C00K C014 124.8(2) . . . . ?
C00E C00H C00K C019 -112.6(2) . . . . ?
C00E C00H C00R C00W -0.4(3) . . . . ?
C00G C00E C00H C00K -178.96(18) . . . . ?
C00G C00E C00H C00R 1.9(3) . . . . ?
C00G C00M C00W C00R 1.9(3) . . . . ?
C00H C00E C00G C00M -1.5(3) . . . . ?
C00H C00E C00G C00U 177.37(18) . . . . ?
C00H C00R C00W C00M -1.5(4) . . . . ?
C00I C00D C00J C00Q 1.6(3) . . . . ?
C00I C00D C00J C00V -177.27(18) . . . . ?
C00I C00N C00O C00Q 0.8(3) . . . . ?
C00J C00D C00I C00L 177.40(18) . . . . ?
C00J C00D C00I C00N -1.8(3) . . . . ?
C00K C00H C00R C00W -179.5(2) . . . . ?
C00L C00I C00N C00O -178.62(19) . . . . ?
C00M C00G C00U C016 -24.3(3) . . . . ?
C00M C00G C00U C017 100.1(2) . . . . ?
C00N C00I C00L C00X -55.5(2) . . . . ?
C00N C00I C00L C011 68.0(2) . . . . ?
C00N C00O C00Q C00J -0.9(3) . . . . ?
C00P C3 C4 C5 176.73(18) . . . . ?
C00Q C00J C00V C018 -68.4(3) . . . . ?
C00Q C00J C00V C01A 54.3(3) . . . . ?
C00R C00H C00K C014 -56.0(3) . . . . ?
C00R C00H C00K C019 66.5(3) . . . . ?
C00S C010 C013 Fe1 60.62(15) . . . . ?
C00S C010 C013 C015 0.1(3) . . . . ?
C00S C012 C015 Fe1 -60.85(15) . . . . ?
C00S C012 C015 C013 -0.3(3) . . . . ?
C00T C5 C4 C3 -174.03(18) . . . . ?
C00U C00G C00M C00W -179.3(2) . . . . ?
C00V C00J C00Q C00O 178.65(19) . . . . ?
C010 C00S C012 Fe1 -60.68(15) . . . . ?
C010 C00S C012 C015 0.3(2) . . . . ?
C010 C013 C015 Fe1 60.24(16) . . . . ?
C010 C013 C015 C012 0.1(3) . . . . ?
C012 C00S C010 Fe1 60.81(15) . . . . ?
C012 C00S C010 C013 -0.3(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.500 204.1 49.1 '1 toluene'
2 0.250 0.750 1.000 204.1 49.1 '1 toluene'
3 0.750 0.250 1.000 204.1 49.1 '1 toluene'
4 0.750 0.750 0.500 204.1 49.1 '1 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 4.820
_oxdiff_exptl_absorpt_empirical_full_min 0.203
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dippmgfec5me5_p21-c
_database_code_depnum_ccdc_archive 'CCDC 2529867'
loop_
_audit_author_name
_audit_author_address
'Franziska Gilch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_dippmgfec5me5_p21-c 
;
PROBLEM: Hirshfeld Test Diff for    P1       --P3       .        8.0 s.u.
RESPONSE: small disorder of P2 P3 that could not be solved
;
# Added during the CSD deposition process: Monday 09 February 2026 11:31 AM
# end Validation Reply Form

_audit_creation_date             2026-02-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        DippBDIMgFp*P4
_chemical_formula_moiety         'C41 H56 Fe Mg N2 O2 P4'
_chemical_formula_sum            'C41 H56 Fe Mg N2 O2 P4'
_chemical_formula_weight         812.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C, H, N, Mg, Fe, O, 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'
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.57960(10)
_cell_length_b                   15.17910(10)
_cell_length_c                   23.6402(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.0650(10)
_cell_angle_gamma                90
_cell_volume                     4378.70(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36529
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      72.8750
_cell_measurement_theta_min      3.4710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.550
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1720
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -10 3 0.0364
1 10 -4 0.0019
-8 0 5 0.0994
0 -8 9 0.0353
0 8 -9 0.0038
0 6 -12 0.0047
0 -1 -15 0.0114
7 -2 3 0.0943
0 -2 15 0.0276

_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.04
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
0.2337 -9.6046 3.1849 -0.2295 -0.9657 -0.1212
0.8304 9.5365 -3.7991 0.2318 0.9727 -0.0093
-8.1447 0.1373 4.8347 -0.0263 -0.0923 0.9954
0.1609 -7.8838 8.8437 0.1838 -0.9804 -0.0717
0.4959 7.8194 -9.2312 -0.1839 0.9829 -0.0092
0.1935 5.6173 -12.3049 -0.4786 0.8780 -0.0091
0.1713 -1.2726 -14.8293 -0.9391 0.3311 -0.0920
7.3502 -1.8452 2.5111 0.3588 -0.2796 -0.8906
0.0929 -1.8509 14.5697 0.7942 -0.6071 0.0250

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            70904
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.199
_diffrn_reflns_theta_min         3.492
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     54.00  80.00   0.50    0.88    --   62.92-153.00  43.00   52
  2  ω     53.00  78.00   0.50    0.88    --   73.03-153.00  43.00   50
  3  ω     55.00  80.00   0.50    0.88    --   75.56-153.00  43.00   50
  4  ω     37.00  96.00   0.50    0.88    --   75.56-125.00  60.00  118
  5  ω     25.00  89.00   0.50    0.88    --   62.92-125.00 -30.00  128
  6  ω     34.00 102.00   0.50    0.88    --   75.56-125.00 -90.00  136
  7  ω     39.00  84.00   0.50    0.88    --   75.56-125.00-120.00   90
  8  ω     39.00  65.00   0.50    0.88    --   75.56-121.00-157.00   52
  9  ω     40.00  65.00   0.50    0.88    --   73.03-121.00-157.00   50
 10  ω     25.00  67.00   0.50    0.88    --   62.92 -95.00-120.00   84
 11  ω     23.00  81.00   0.50    0.88    --   62.92-121.00-157.00  116
 12  ω     34.00 101.00   0.50    0.88    --   75.56-125.00 -30.00  134
 13  ω     25.00  71.00   0.50    0.88    --   62.92 -95.00  30.00   92
 14  ω     37.00 102.00   0.50    0.88    --   75.56-125.00  90.00  130
 15  ω     25.00  58.00   0.50    0.88    --   62.92 -95.00 120.00   66
 16  ω     25.00  70.00   0.50    0.88    --   62.92 -95.00  90.00   90
 17  ω     26.00 100.00   0.50    0.88    --   62.92   0.00 120.00  148
 18  ω     49.00 104.00   0.50    0.88    --   75.56  15.00  90.00  110
 19  ω     61.00  86.00   0.50    0.88    --   73.03 153.00  83.00   50
 20  ω     68.00 110.00   0.50    0.88    --   75.56 153.00  83.00   84
 21  ω     38.00 112.00   0.50    0.88    --   75.56   0.00-180.00  148
 22  ω   -101.00 -26.00   0.50    0.88    --  -63.82   0.00-150.00  150
 23  ω    -69.00 -35.00   0.50    0.88    --  -63.82 153.00  83.00   68
 24  ω   -107.00 -74.00   0.50    0.88    --  -63.82 153.00  83.00   66
 25  ω   -119.00 -91.00   0.50    0.88    --  -73.46 153.00  83.00   56
 26  ω   -122.00 -96.00   0.50    0.88    --  -76.65 153.00  83.00   52
 27  ω    -91.00 -39.00   0.50    0.88    --  -76.65 153.00  83.00  104
 28  ω   -103.00 -37.00   0.50    0.88    --  -76.65 125.00  60.00  132
 29  ω    -88.00 -27.00   0.50    0.88    --  -63.82 121.00 -75.00  122
 30  ω    -97.00 -48.00   0.50    0.88    --  -73.46 121.00 -75.00   98
 31  ω   -101.00 -58.00   0.50    0.88    --  -76.65 121.00 -75.00   86
 32  ω   -103.00 -39.00   0.50    0.88    --  -76.65 125.00-150.00  128
 33  ω   -109.00 -33.00   0.50    0.88    --  -63.82 -15.00 -60.00  152
 34  ω   -114.00 -73.00   0.50    0.88    --  -76.65-125.00 -90.00   82
 35  ω    -79.00 -54.00   0.50    0.88    --  -63.82-153.00  43.00   50
 36  ω    -98.00 -72.00   0.50    0.88    --  -73.46-153.00  43.00   52
 37  ω   -108.00 -83.00   0.50    0.88    --  -76.65-153.00  43.00   50
 38  ω   -118.00 -73.00   0.50    0.88    --  -76.65-125.00  60.00   90
 39  ω   -115.00 -85.00   0.50    0.88    --  -76.65-125.00 -30.00   60
 40  ω   -118.00 -81.00   0.50    0.88    --  -76.65-125.00 -60.00   74
 41  ω   -115.00 -73.00   0.50    0.88    --  -76.65-125.00-120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0395667000
_diffrn_orient_matrix_UB_12      0.0447394000
_diffrn_orient_matrix_UB_13      0.0599440000
_diffrn_orient_matrix_UB_21      -0.0050349000
_diffrn_orient_matrix_UB_22      0.0904278000
_diffrn_orient_matrix_UB_23      -0.0301487000
_diffrn_orient_matrix_UB_31      -0.1197261000
_diffrn_orient_matrix_UB_32      0.0109934000
_diffrn_orient_matrix_UB_33      0.0038756000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7795
_reflns_number_total             8585
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.91a 64-bit (release 29-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         8585
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.062
_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)+(0.0817P)²+2.7622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1289
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 P2, P1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Ternary CH refined with riding coordinates:
 C00G(H00G), C00P(H00P), C00U(H00U), C00V(H00V)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C00O(H00O), C00Q(H00Q), C00R(H00R), C016(H016), C017(H017), C01E(H1)
3.c Idealised Me refined as rotating group:
 C00M(H00A,H00B,H00C), C00N(H00D,H00E,H00F), C00X(H00H,H00I,H00J), C010(H01A,
 H01B,H01C), C012(H01D,H01E,H01F), C013(H01G,H01H,H01I), C014(H01J,H01K,H01L),
 C015(H01M,H01N,H01O), C018(H01P,H01Q,H01R), C019(H01S,H01T,H01U), C01A(H01V,
 H01W,H01X), C01B(H01Y,H,HA), C01C(H01Z,HB,HC), C01D(H01,HD,HE), C01F(H2,HF,HG)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.57555(3) 0.23300(2) 0.69735(2) 0.01811(11) Uani 1 1 d . . . . .
P1 P 0.40613(4) 0.29540(4) 0.66242(2) 0.01781(13) Uani 1 1 d . U . . .
P4 P 0.24393(5) 0.44678(4) 0.65651(3) 0.02652(15) Uani 1 1 d . . . . .
P2 P 0.36837(6) 0.38783(5) 0.72811(3) 0.03127(16) Uani 1 1 d . U . . .
P3 P 0.41759(5) 0.44121(4) 0.65381(3) 0.03262(16) Uani 1 1 d . . . . .
Mg1 Mg 0.19955(6) 0.30479(5) 0.59761(3) 0.01734(16) Uani 1 1 d . . . . .
N2 N 0.06418(15) 0.22902(11) 0.59712(7) 0.0159(4) Uani 1 1 d . . . . .
N1 N 0.16495(14) 0.31215(12) 0.50872(7) 0.0170(4) Uani 1 1 d . . . . .
O2 O 0.62823(17) 0.26078(15) 0.58541(9) 0.0421(5) Uani 1 1 d . . . . .
O1 O 0.67735(16) 0.39522(13) 0.75007(10) 0.0443(5) Uani 1 1 d . . . . .
C5 C -0.01938(18) 0.22102(13) 0.55020(9) 0.0174(4) Uani 1 1 d . . . . .
C4 C -0.01639(17) 0.25014(14) 0.49433(9) 0.0176(4) Uani 1 1 d . . . . .
H4 H -0.083411 0.244243 0.465567 0.021 Uiso 1 1 calc R U . . .
C00D C 0.06364(17) 0.18136(14) 0.64962(9) 0.0167(4) Uani 1 1 d . . . . .
C00E C 0.68251(18) 0.16431(15) 0.76624(10) 0.0233(5) Uani 1 1 d . . . . .
C00F C 0.05463(18) 0.22833(14) 0.69984(9) 0.0189(4) Uani 1 1 d . . . . .
C00G C 0.02024(18) 0.32452(15) 0.69677(10) 0.0217(5) Uani 1 1 d . . . . .
H00G H 0.044354 0.352451 0.663649 0.026 Uiso 1 1 calc R U . . .
C00H C 0.24941(18) 0.34557(15) 0.48295(9) 0.0197(4) Uani 1 1 d . . . . .
C00I C 0.08188(18) 0.08986(14) 0.65206(9) 0.0198(4) Uani 1 1 d . . . . .
C00J C 0.5779(2) 0.17677(16) 0.77930(10) 0.0253(5) Uani 1 1 d . . . . .
C3 C 0.07049(18) 0.28675(14) 0.47423(9) 0.0175(4) Uani 1 1 d . . . . .
C00L C 0.49793(19) 0.13135(16) 0.73591(11) 0.0255(5) Uani 1 1 d . . . . .
C00M C -0.12555(18) 0.17851(16) 0.55488(10) 0.0250(5) Uani 1 1 d . . . . .
H00A H -0.136525 0.123647 0.532348 0.038 Uiso 1 1 calc R U . . .
H00B H -0.186626 0.218757 0.539449 0.038 Uiso 1 1 calc R U . . .
H00C H -0.122348 0.165543 0.595870 0.038 Uiso 1 1 calc R U . . .
C00N C 0.0515(2) 0.29459(18) 0.40867(9) 0.0268(5) Uani 1 1 d . . . . .
H00D H 0.102535 0.337872 0.399366 0.040 Uiso 1 1 calc R U . . .
H00E H -0.023963 0.313740 0.391903 0.040 Uiso 1 1 calc R U . . .
H00F H 0.063725 0.237215 0.392304 0.040 Uiso 1 1 calc R U . . .
C00O C 0.1000(2) 0.04765(15) 0.70620(10) 0.0247(5) Uani 1 1 d . . . . .
H00O H 0.114773 -0.013794 0.708671 0.030 Uiso 1 1 calc R U . . .
C00P C 0.0827(2) 0.03558(15) 0.59773(10) 0.0248(5) Uani 1 1 d . . . . .
H00P H 0.051323 0.073508 0.563110 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.0969(2) 0.09387(17) 0.75613(10) 0.0290(5) Uani 1 1 d . . . . .
H00Q H 0.111487 0.064672 0.792758 0.035 Uiso 1 1 calc R U . . .
C00R C 0.0724(2) 0.18273(16) 0.75253(10) 0.0255(5) Uani 1 1 d . . . . .
H00R H 0.067551 0.213538 0.786797 0.031 Uiso 1 1 calc R U . . .
C00S C 0.3184(2) 0.28593(16) 0.46373(10) 0.0258(5) Uani 1 1 d . . . . .
C00T C 0.66670(19) 0.11492(15) 0.71435(10) 0.0233(5) Uani 1 1 d . . . . .
C00U C 0.3029(2) 0.18686(17) 0.46522(11) 0.0290(5) Uani 1 1 d . . . . .
H00U H 0.232095 0.175442 0.476042 0.035 Uiso 1 1 calc R U . . .
C00V C 0.1878(2) 0.50260(16) 0.49869(11) 0.0277(5) Uani 1 1 d . . . . .
H00V H 0.158263 0.473281 0.529556 0.033 Uiso 1 1 calc R U . . .
C00W C 0.2639(2) 0.43720(16) 0.47966(10) 0.0261(5) Uani 1 1 d . . . . .
C00X C -0.1040(2) 0.33205(17) 0.68421(12) 0.0317(5) Uani 1 1 d . . . . .
H00H H -0.137094 0.302736 0.647179 0.048 Uiso 1 1 calc R U . . .
H00I H -0.125022 0.394357 0.681650 0.048 Uiso 1 1 calc R U . . .
H00J H -0.129825 0.303893 0.715706 0.048 Uiso 1 1 calc R U . . .
C1 C 0.6324(2) 0.33476(17) 0.72747(11) 0.0294(5) Uani 1 1 d . . . . .
C00Z C 0.55202(19) 0.09465(15) 0.69492(10) 0.0242(5) Uani 1 1 d . . . . .
C010 C 0.0721(2) 0.37600(17) 0.75228(12) 0.0335(6) Uani 1 1 d . . . . .
H01A H 0.041226 0.355553 0.784237 0.050 Uiso 1 1 calc R U . . .
H01B H 0.056719 0.438943 0.745598 0.050 Uiso 1 1 calc R U . . .
H01C H 0.151517 0.366455 0.762546 0.050 Uiso 1 1 calc R U . . .
C2 C 0.60547(19) 0.25024(17) 0.62899(11) 0.0263(5) Uani 1 1 d . . . . .
C012 C 0.7548(2) 0.08213(17) 0.68654(12) 0.0318(5) Uani 1 1 d . . . . .
H01D H 0.728744 0.085482 0.644018 0.048 Uiso 1 1 calc R U . . .
H01E H 0.772501 0.020858 0.698161 0.048 Uiso 1 1 calc R U . . .
H01F H 0.820448 0.118675 0.699326 0.048 Uiso 1 1 calc R U . . .
C013 C 0.5025(2) 0.03543(17) 0.64481(11) 0.0327(6) Uani 1 1 d . . . . .
H01G H 0.425616 0.051748 0.628945 0.049 Uiso 1 1 calc R U . . .
H01H H 0.506567 -0.025815 0.658292 0.049 Uiso 1 1 calc R U . . .
H01I H 0.542778 0.041578 0.614386 0.049 Uiso 1 1 calc R U . . .
C014 C 0.7902(2) 0.19214(18) 0.80490(11) 0.0320(6) Uani 1 1 d . . . . .
H01J H 0.846320 0.192135 0.782492 0.048 Uiso 1 1 calc R U . . .
H01K H 0.811386 0.150942 0.837623 0.048 Uiso 1 1 calc R U . . .
H01L H 0.783343 0.251550 0.819851 0.048 Uiso 1 1 calc R U . . .
C015 C 0.3805(2) 0.11792(18) 0.73686(13) 0.0340(6) Uani 1 1 d . . . . .
H01M H 0.354507 0.169149 0.754851 0.051 Uiso 1 1 calc R U . . .
H01N H 0.374036 0.064945 0.759474 0.051 Uiso 1 1 calc R U . . .
H01O H 0.336145 0.110874 0.696864 0.051 Uiso 1 1 calc R U . . .
C016 C 0.4039(2) 0.3200(2) 0.44260(14) 0.0412(7) Uani 1 1 d . . . . .
H016 H 0.452781 0.280758 0.430384 0.049 Uiso 1 1 calc R U . . .
C017 C 0.3496(3) 0.46786(19) 0.45666(14) 0.0431(7) Uani 1 1 d . . . . .
H017 H 0.359877 0.529448 0.453192 0.052 Uiso 1 1 calc R U . . .
C018 C 0.5592(3) 0.2206(2) 0.83267(12) 0.0381(6) Uani 1 1 d . . . . .
H01P H 0.611054 0.269421 0.843850 0.057 Uiso 1 1 calc R U . . .
H01Q H 0.570234 0.177800 0.864607 0.057 Uiso 1 1 calc R U . . .
H01R H 0.484104 0.243335 0.824564 0.057 Uiso 1 1 calc R U . . .
C019 C 0.3935(3) 0.1440(2) 0.51103(13) 0.0448(7) Uani 1 1 d . . . . .
H01S H 0.463723 0.152224 0.500679 0.067 Uiso 1 1 calc R U . . .
H01T H 0.378463 0.080829 0.512987 0.067 Uiso 1 1 calc R U . . .
H01U H 0.397008 0.171062 0.549065 0.067 Uiso 1 1 calc R U . . .
C01A C 0.0095(3) -0.0456(2) 0.59316(15) 0.0515(9) Uani 1 1 d . . . . .
H01V H 0.041735 -0.087089 0.624359 0.077 Uiso 1 1 calc R U . . .
H01W H 0.003015 -0.073909 0.555230 0.077 Uiso 1 1 calc R U . . .
H01X H -0.063373 -0.027811 0.596966 0.077 Uiso 1 1 calc R U . . .
C01B C 0.2465(2) 0.58682(18) 0.52541(14) 0.0394(6) Uani 1 1 d . . . . .
H01Y H 0.312884 0.571147 0.555016 0.059 Uiso 1 1 calc R U . . .
H H 0.197617 0.621155 0.543529 0.059 Uiso 1 1 calc R U . . .
HA H 0.266359 0.621974 0.494769 0.059 Uiso 1 1 calc R U . . .
C01C C 0.2959(3) 0.1440(2) 0.40585(13) 0.0440(7) Uani 1 1 d . . . . .
H01Z H 0.240652 0.174589 0.375924 0.066 Uiso 1 1 calc R U . . .
HB H 0.275344 0.081937 0.407296 0.066 Uiso 1 1 calc R U . . .
HC H 0.367347 0.148064 0.396290 0.066 Uiso 1 1 calc R U . . .
C01D C 0.0895(2) 0.5262(2) 0.44837(13) 0.0422(7) Uani 1 1 d . . . . .
H01 H 0.115900 0.548520 0.415339 0.063 Uiso 1 1 calc R U . . .
HD H 0.045337 0.571635 0.461312 0.063 Uiso 1 1 calc R U . . .
HE H 0.044608 0.473583 0.436341 0.063 Uiso 1 1 calc R U . . .
C01E C 0.4194(3) 0.4097(2) 0.43900(16) 0.0514(9) Uani 1 1 d . . . . .
H1 H 0.478225 0.431415 0.424314 0.062 Uiso 1 1 calc R U . . .
C01F C 0.1985(3) 0.0115(3) 0.59497(14) 0.0528(9) Uani 1 1 d . . . . .
H2 H 0.241309 0.065367 0.594707 0.079 Uiso 1 1 calc R U . . .
HF H 0.196132 -0.022289 0.559350 0.079 Uiso 1 1 calc R U . . .
HG H 0.232863 -0.024184 0.629075 0.079 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2947(6) . ?
Fe1 C00E 2.118(2) . ?
Fe1 C00J 2.111(2) . ?
Fe1 C00L 2.144(2) . ?
Fe1 C00T 2.113(2) . ?
Fe1 C1 1.777(3) . ?
Fe1 C00Z 2.120(2) . ?
Fe1 C2 1.766(3) . ?
P1 P2 2.2281(8) . ?
P1 P3 2.2306(8) . ?
P1 Mg1 2.6807(9) . ?
P4 P2 2.1973(9) . ?
P4 P3 2.2026(9) . ?
P4 Mg1 2.5531(9) . ?
P2 P3 2.1572(10) . ?
Mg1 N2 2.0526(19) . ?
Mg1 N1 2.0427(18) . ?
N2 C5 1.335(3) . ?
N2 C00D 1.438(3) . ?
N1 C00H 1.439(3) . ?
N1 C3 1.325(3) . ?
O2 C2 1.146(3) . ?
O1 C1 1.140(3) . ?
C5 C4 1.402(3) . ?
C5 C00M 1.511(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.408(3) . ?
C00D C00F 1.413(3) . ?
C00D C00I 1.407(3) . ?
C00E C00J 1.436(3) . ?
C00E C00T 1.410(3) . ?
C00E C014 1.499(3) . ?
C00F C00G 1.520(3) . ?
C00F C00R 1.395(3) . ?
C00G H00G 1.0000 . ?
C00G C00X 1.523(3) . ?
C00G C010 1.530(3) . ?
C00H C00S 1.404(3) . ?
C00H C00W 1.407(3) . ?
C00I C00O 1.400(3) . ?
C00I C00P 1.528(3) . ?
C00J C00L 1.427(3) . ?
C00J C018 1.495(3) . ?
C3 C00N 1.514(3) . ?
C00L C00Z 1.426(3) . ?
C00L C015 1.496(3) . ?
C00M H00A 0.9800 . ?
C00M H00B 0.9800 . ?
C00M H00C 0.9800 . ?
C00N H00D 0.9800 . ?
C00N H00E 0.9800 . ?
C00N H00F 0.9800 . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.382(3) . ?
C00P H00P 1.0000 . ?
C00P C01A 1.526(4) . ?
C00P C01F 1.519(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.382(4) . ?
C00R H00R 0.9500 . ?
C00S C00U 1.518(3) . ?
C00S C016 1.392(4) . ?
C00T C00Z 1.437(3) . ?
C00T C012 1.504(3) . ?
C00U H00U 1.0000 . ?
C00U C019 1.515(4) . ?
C00U C01C 1.530(3) . ?
C00V H00V 1.0000 . ?
C00V C00W 1.521(3) . ?
C00V C01B 1.533(4) . ?
C00V C01D 1.535(4) . ?
C00W C017 1.400(3) . ?
C00X H00H 0.9800 . ?
C00X H00I 0.9800 . ?
C00X H00J 0.9800 . ?
C00Z C013 1.497(3) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 H01J 0.9800 . ?
C014 H01K 0.9800 . ?
C014 H01L 0.9800 . ?
C015 H01M 0.9800 . ?
C015 H01N 0.9800 . ?
C015 H01O 0.9800 . ?
C016 H016 0.9500 . ?
C016 C01E 1.380(4) . ?
C017 H017 0.9500 . ?
C017 C01E 1.379(4) . ?
C018 H01P 0.9800 . ?
C018 H01Q 0.9800 . ?
C018 H01R 0.9800 . ?
C019 H01S 0.9800 . ?
C019 H01T 0.9800 . ?
C019 H01U 0.9800 . ?
C01A H01V 0.9800 . ?
C01A H01W 0.9800 . ?
C01A H01X 0.9800 . ?
C01B H01Y 0.9800 . ?
C01B H 0.9800 . ?
C01B HA 0.9800 . ?
C01C H01Z 0.9800 . ?
C01C HB 0.9800 . ?
C01C HC 0.9800 . ?
C01D H01 0.9800 . ?
C01D HD 0.9800 . ?
C01D HE 0.9800 . ?
C01E H1 0.9500 . ?
C01F H2 0.9800 . ?
C01F HF 0.9800 . ?
C01F HG 0.9800 . ?

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
C00E Fe1 P1 147.24(7) . . ?
C00E Fe1 C00L 65.71(9) . . ?
C00E Fe1 C00Z 65.89(9) . . ?
C00J Fe1 P1 107.56(7) . . ?
C00J Fe1 C00E 39.70(9) . . ?
C00J Fe1 C00L 39.20(9) . . ?
C00J Fe1 C00T 66.21(9) . . ?
C00J Fe1 C00Z 66.10(9) . . ?
C00L Fe1 P1 88.33(6) . . ?
C00T Fe1 P1 146.32(7) . . ?
C00T Fe1 C00E 38.93(9) . . ?
C00T Fe1 C00L 65.85(9) . . ?
C00T Fe1 C00Z 39.69(9) . . ?
C1 Fe1 P1 91.93(8) . . ?
C1 Fe1 C00E 90.07(11) . . ?
C1 Fe1 C00J 93.97(11) . . ?
C1 Fe1 C00L 129.48(11) . . ?
C1 Fe1 C00T 120.94(11) . . ?
C1 Fe1 C00Z 155.80(10) . . ?
C00Z Fe1 P1 106.73(7) . . ?
C00Z Fe1 C00L 39.06(9) . . ?
C2 Fe1 P1 89.74(8) . . ?
C2 Fe1 C00E 122.68(10) . . ?
C2 Fe1 C00J 160.31(10) . . ?
C2 Fe1 C00L 135.74(11) . . ?
C2 Fe1 C00T 94.20(10) . . ?
C2 Fe1 C1 94.78(12) . . ?
C2 Fe1 C00Z 100.46(11) . . ?
Fe1 P1 Mg1 156.09(3) . . ?
P2 P1 Fe1 110.23(3) . . ?
P2 P1 P3 57.87(3) . . ?
P2 P1 Mg1 91.35(3) . . ?
P3 P1 Fe1 111.56(3) . . ?
P3 P1 Mg1 88.29(3) . . ?
P2 P4 P3 58.72(3) . . ?
P2 P4 Mg1 95.56(3) . . ?
P3 P4 Mg1 92.22(3) . . ?
P4 P2 P1 87.26(3) . . ?
P3 P2 P1 61.12(3) . . ?
P3 P2 P4 60.76(3) . . ?
P4 P3 P1 87.07(3) . . ?
P2 P3 P1 61.01(3) . . ?
P2 P3 P4 60.52(3) . . ?
P4 Mg1 P1 71.34(3) . . ?
N2 Mg1 P1 131.38(6) . . ?
N2 Mg1 P4 123.18(6) . . ?
N1 Mg1 P1 121.70(6) . . ?
N1 Mg1 P4 118.59(6) . . ?
N1 Mg1 N2 93.20(7) . . ?
C5 N2 Mg1 122.69(14) . . ?
C5 N2 C00D 120.22(17) . . ?
C00D N2 Mg1 117.06(13) . . ?
C00H N1 Mg1 117.39(13) . . ?
C3 N1 Mg1 123.53(14) . . ?
C3 N1 C00H 119.08(17) . . ?
N2 C5 C4 123.9(2) . . ?
N2 C5 C00M 120.62(19) . . ?
C4 C5 C00M 115.47(19) . . ?
C5 C4 H4 115.0 . . ?
C5 C4 C3 130.0(2) . . ?
C3 C4 H4 115.0 . . ?
C00F C00D N2 119.31(19) . . ?
C00I C00D N2 119.81(18) . . ?
C00I C00D C00F 120.63(19) . . ?
C00J C00E Fe1 69.88(13) . . ?
C00J C00E C014 124.9(2) . . ?
C00T C00E Fe1 70.36(13) . . ?
C00T C00E C00J 108.3(2) . . ?
C00T C00E C014 126.6(2) . . ?
C014 C00E Fe1 129.88(17) . . ?
C00D C00F C00G 121.65(19) . . ?
C00R C00F C00D 118.2(2) . . ?
C00R C00F C00G 120.10(19) . . ?
C00F C00G H00G 107.9 . . ?
C00F C00G C00X 110.38(19) . . ?
C00F C00G C010 113.1(2) . . ?
C00X C00G H00G 107.9 . . ?
C00X C00G C010 109.41(19) . . ?
C010 C00G H00G 107.9 . . ?
C00S C00H N1 119.2(2) . . ?
C00S C00H C00W 121.4(2) . . ?
C00W C00H N1 119.36(19) . . ?
C00D C00I C00P 122.16(19) . . ?
C00O C00I C00D 118.6(2) . . ?
C00O C00I C00P 119.3(2) . . ?
C00E C00J Fe1 70.42(13) . . ?
C00E C00J C018 125.5(2) . . ?
C00L C00J Fe1 71.67(13) . . ?
C00L C00J C00E 107.7(2) . . ?
C00L C00J C018 126.4(2) . . ?
C018 C00J Fe1 128.67(18) . . ?
N1 C3 C4 124.12(19) . . ?
N1 C3 C00N 120.12(19) . . ?
C4 C3 C00N 115.74(19) . . ?
C00J C00L Fe1 69.13(13) . . ?
C00J C00L C015 125.5(2) . . ?
C00Z C00L Fe1 69.54(13) . . ?
C00Z C00L C00J 107.9(2) . . ?
C00Z C00L C015 126.4(2) . . ?
C015 C00L Fe1 131.11(17) . . ?
C5 C00M H00A 109.5 . . ?
C5 C00M H00B 109.5 . . ?
C5 C00M H00C 109.5 . . ?
H00A C00M H00B 109.5 . . ?
H00A C00M H00C 109.5 . . ?
H00B C00M H00C 109.5 . . ?
C3 C00N H00D 109.5 . . ?
C3 C00N H00E 109.5 . . ?
C3 C00N H00F 109.5 . . ?
H00D C00N H00E 109.5 . . ?
H00D C00N H00F 109.5 . . ?
H00E C00N H00F 109.5 . . ?
C00I C00O H00O 119.4 . . ?
C00Q C00O C00I 121.1(2) . . ?
C00Q C00O H00O 119.4 . . ?
C00I C00P H00P 107.2 . . ?
C01A C00P C00I 111.6(2) . . ?
C01A C00P H00P 107.2 . . ?
C01F C00P C00I 111.6(2) . . ?
C01F C00P H00P 107.2 . . ?
C01F C00P C01A 111.8(3) . . ?
C00O C00Q H00Q 120.2 . . ?
C00R C00Q C00O 119.7(2) . . ?
C00R C00Q H00Q 120.2 . . ?
C00F C00R H00R 119.2 . . ?
C00Q C00R C00F 121.6(2) . . ?
C00Q C00R H00R 119.2 . . ?
C00H C00S C00U 122.6(2) . . ?
C016 C00S C00H 118.0(2) . . ?
C016 C00S C00U 119.5(2) . . ?
C00E C00T Fe1 70.71(13) . . ?
C00E C00T C00Z 108.1(2) . . ?
C00E C00T C012 126.4(2) . . ?
C00Z C00T Fe1 70.40(13) . . ?
C00Z C00T C012 125.3(2) . . ?
C012 C00T Fe1 128.39(16) . . ?
C00S C00U H00U 107.8 . . ?
C00S C00U C01C 112.3(2) . . ?
C019 C00U C00S 111.3(2) . . ?
C019 C00U H00U 107.8 . . ?
C019 C00U C01C 109.8(2) . . ?
C01C C00U H00U 107.8 . . ?
C00W C00V H00V 107.3 . . ?
C00W C00V C01B 113.1(2) . . ?
C00W C00V C01D 111.7(2) . . ?
C01B C00V H00V 107.3 . . ?
C01B C00V C01D 109.9(2) . . ?
C01D C00V H00V 107.3 . . ?
C00H C00W C00V 122.0(2) . . ?
C017 C00W C00H 118.2(2) . . ?
C017 C00W C00V 119.8(2) . . ?
C00G C00X H00H 109.5 . . ?
C00G C00X H00I 109.5 . . ?
C00G C00X H00J 109.5 . . ?
H00H C00X H00I 109.5 . . ?
H00H C00X H00J 109.5 . . ?
H00I C00X H00J 109.5 . . ?
O1 C1 Fe1 173.1(2) . . ?
C00L C00Z Fe1 71.40(13) . . ?
C00L C00Z C00T 107.9(2) . . ?
C00L C00Z C013 126.6(2) . . ?
C00T C00Z Fe1 69.91(13) . . ?
C00T C00Z C013 125.0(2) . . ?
C013 C00Z Fe1 130.16(17) . . ?
C00G C010 H01A 109.5 . . ?
C00G C010 H01B 109.5 . . ?
C00G C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
O2 C2 Fe1 177.9(2) . . ?
C00T C012 H01D 109.5 . . ?
C00T C012 H01E 109.5 . . ?
C00T C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C00Z C013 H01G 109.5 . . ?
C00Z C013 H01H 109.5 . . ?
C00Z C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C00E C014 H01J 109.5 . . ?
C00E C014 H01K 109.5 . . ?
C00E C014 H01L 109.5 . . ?
H01J C014 H01K 109.5 . . ?
H01J C014 H01L 109.5 . . ?
H01K C014 H01L 109.5 . . ?
C00L C015 H01M 109.5 . . ?
C00L C015 H01N 109.5 . . ?
C00L C015 H01O 109.5 . . ?
H01M C015 H01N 109.5 . . ?
H01M C015 H01O 109.5 . . ?
H01N C015 H01O 109.5 . . ?
C00S C016 H016 119.3 . . ?
C01E C016 C00S 121.4(3) . . ?
C01E C016 H016 119.3 . . ?
C00W C017 H017 119.6 . . ?
C01E C017 C00W 120.8(3) . . ?
C01E C017 H017 119.6 . . ?
C00J C018 H01P 109.5 . . ?
C00J C018 H01Q 109.5 . . ?
C00J C018 H01R 109.5 . . ?
H01P C018 H01Q 109.5 . . ?
H01P C018 H01R 109.5 . . ?
H01Q C018 H01R 109.5 . . ?
C00U C019 H01S 109.5 . . ?
C00U C019 H01T 109.5 . . ?
C00U C019 H01U 109.5 . . ?
H01S C019 H01T 109.5 . . ?
H01S C019 H01U 109.5 . . ?
H01T C019 H01U 109.5 . . ?
C00P C01A H01V 109.5 . . ?
C00P C01A H01W 109.5 . . ?
C00P C01A H01X 109.5 . . ?
H01V C01A H01W 109.5 . . ?
H01V C01A H01X 109.5 . . ?
H01W C01A H01X 109.5 . . ?
C00V C01B H01Y 109.5 . . ?
C00V C01B H 109.5 . . ?
C00V C01B HA 109.5 . . ?
H01Y C01B H 109.5 . . ?
H01Y C01B HA 109.5 . . ?
H C01B HA 109.5 . . ?
C00U C01C H01Z 109.5 . . ?
C00U C01C HB 109.5 . . ?
C00U C01C HC 109.5 . . ?
H01Z C01C HB 109.5 . . ?
H01Z C01C HC 109.5 . . ?
HB C01C HC 109.5 . . ?
C00V C01D H01 109.5 . . ?
C00V C01D HD 109.5 . . ?
C00V C01D HE 109.5 . . ?
H01 C01D HD 109.5 . . ?
H01 C01D HE 109.5 . . ?
HD C01D HE 109.5 . . ?
C016 C01E H1 119.9 . . ?
C017 C01E C016 120.2(2) . . ?
C017 C01E H1 119.9 . . ?
C00P C01F H2 109.5 . . ?
C00P C01F HF 109.5 . . ?
C00P C01F HG 109.5 . . ?
H2 C01F HF 109.5 . . ?
H2 C01F HG 109.5 . . ?
HF C01F HG 109.5 . . ?

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 C00E C00J C00L 62.35(16) . . . . ?
Fe1 C00E C00J C018 -124.1(2) . . . . ?
Fe1 C00E C00T C00Z -60.79(15) . . . . ?
Fe1 C00E C00T C012 124.0(2) . . . . ?
Fe1 C00J C00L C00Z 58.90(16) . . . . ?
Fe1 C00J C00L C015 -126.3(2) . . . . ?
Fe1 C00L C00Z C00T 60.69(15) . . . . ?
Fe1 C00L C00Z C013 -126.7(2) . . . . ?
Fe1 C00T C00Z C00L -61.64(16) . . . . ?
Fe1 C00T C00Z C013 125.6(2) . . . . ?
Mg1 N2 C5 C4 11.3(3) . . . . ?
Mg1 N2 C5 C00M -168.78(15) . . . . ?
Mg1 N2 C00D C00F 69.3(2) . . . . ?
Mg1 N2 C00D C00I -105.00(19) . . . . ?
Mg1 N1 C00H C00S 95.9(2) . . . . ?
Mg1 N1 C00H C00W -81.6(2) . . . . ?
Mg1 N1 C3 C4 -1.3(3) . . . . ?
Mg1 N1 C3 C00N 179.92(16) . . . . ?
N2 C5 C4 C3 4.5(4) . . . . ?
N2 C00D C00F C00G 13.9(3) . . . . ?
N2 C00D C00F C00R -169.6(2) . . . . ?
N2 C00D C00I C00O 169.0(2) . . . . ?
N2 C00D C00I C00P -10.9(3) . . . . ?
N1 C00H C00S C00U 4.2(3) . . . . ?
N1 C00H C00S C016 -175.8(2) . . . . ?
N1 C00H C00W C00V -4.3(3) . . . . ?
N1 C00H C00W C017 177.3(2) . . . . ?
C5 N2 C00D C00F -112.6(2) . . . . ?
C5 N2 C00D C00I 73.1(3) . . . . ?
C5 C4 C3 N1 -10.2(4) . . . . ?
C5 C4 C3 C00N 168.6(2) . . . . ?
C00D N2 C5 C4 -166.66(19) . . . . ?
C00D N2 C5 C00M 13.2(3) . . . . ?
C00D C00F C00G C00X 88.5(3) . . . . ?
C00D C00F C00G C010 -148.5(2) . . . . ?
C00D C00F C00R C00Q -0.8(3) . . . . ?
C00D C00I C00O C00Q 2.0(3) . . . . ?
C00D C00I C00P C01A -130.3(3) . . . . ?
C00D C00I C00P C01F 103.9(3) . . . . ?
C00E C00J C00L Fe1 -61.54(15) . . . . ?
C00E C00J C00L C00Z -2.6(3) . . . . ?
C00E C00J C00L C015 172.1(2) . . . . ?
C00E C00T C00Z Fe1 60.98(16) . . . . ?
C00E C00T C00Z C00L -0.7(3) . . . . ?
C00E C00T C00Z C013 -173.4(2) . . . . ?
C00F C00D C00I C00O -5.3(3) . . . . ?
C00F C00D C00I C00P 174.9(2) . . . . ?
C00G C00F C00R C00Q 175.8(2) . . . . ?
C00H N1 C3 C4 177.6(2) . . . . ?
C00H N1 C3 C00N -1.1(3) . . . . ?
C00H C00S C00U C019 -109.9(3) . . . . ?
C00H C00S C00U C01C 126.6(3) . . . . ?
C00H C00S C016 C01E -1.7(5) . . . . ?
C00H C00W C017 C01E -1.4(5) . . . . ?
C00I C00D C00F C00G -171.9(2) . . . . ?
C00I C00D C00F C00R 4.7(3) . . . . ?
C00I C00O C00Q C00R 1.8(4) . . . . ?
C00J C00E C00T Fe1 59.81(16) . . . . ?
C00J C00E C00T C00Z -1.0(3) . . . . ?
C00J C00E C00T C012 -176.2(2) . . . . ?
C00J C00L C00Z Fe1 -58.65(16) . . . . ?
C00J C00L C00Z C00T 2.0(3) . . . . ?
C00J C00L C00Z C013 174.6(2) . . . . ?
C3 N1 C00H C00S -83.1(3) . . . . ?
C3 N1 C00H C00W 99.4(3) . . . . ?
C00M C5 C4 C3 -175.4(2) . . . . ?
C00O C00I C00P C01A 49.9(3) . . . . ?
C00O C00I C00P C01F -76.0(3) . . . . ?
C00O C00Q C00R C00F -2.5(4) . . . . ?
C00P C00I C00O C00Q -178.1(2) . . . . ?
C00R C00F C00G C00X -87.9(3) . . . . ?
C00R C00F C00G C010 35.0(3) . . . . ?
C00S C00H C00W C00V 178.2(2) . . . . ?
C00S C00H C00W C017 -0.1(4) . . . . ?
C00S C016 C01E C017 0.2(6) . . . . ?
C00T C00E C00J Fe1 -60.10(16) . . . . ?
C00T C00E C00J C00L 2.2(3) . . . . ?
C00T C00E C00J C018 175.8(2) . . . . ?
C00U C00S C016 C01E 178.3(3) . . . . ?
C00V C00W C017 C01E -179.8(3) . . . . ?
C00W C00H C00S C00U -178.3(2) . . . . ?
C00W C00H C00S C016 1.7(4) . . . . ?
C00W C017 C01E C016 1.4(6) . . . . ?
C012 C00T C00Z Fe1 -123.8(2) . . . . ?
C012 C00T C00Z C00L 174.6(2) . . . . ?
C012 C00T C00Z C013 1.8(4) . . . . ?
C014 C00E C00J Fe1 125.2(2) . . . . ?
C014 C00E C00J C00L -172.4(2) . . . . ?
C014 C00E C00J C018 1.1(4) . . . . ?
C014 C00E C00T Fe1 -125.7(2) . . . . ?
C014 C00E C00T C00Z 173.6(2) . . . . ?
C014 C00E C00T C012 -1.6(4) . . . . ?
C015 C00L C00Z Fe1 126.6(2) . . . . ?
C015 C00L C00Z C00T -172.7(2) . . . . ?
C015 C00L C00Z C013 -0.1(4) . . . . ?
C016 C00S C00U C019 70.1(3) . . . . ?
C016 C00S C00U C01C -53.4(3) . . . . ?
C018 C00J C00L Fe1 125.0(3) . . . . ?
C018 C00J C00L C00Z -176.1(2) . . . . ?
C018 C00J C00L C015 -1.3(4) . . . . ?
C01B C00V C00W C00H 146.3(2) . . . . ?
C01B C00V C00W C017 -35.4(3) . . . . ?
C01D C00V C00W C00H -89.1(3) . . . . ?
C01D C00V C00W C017 89.2(3) . . . . ?

_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 1.495
_oxdiff_exptl_absorpt_empirical_full_min 0.768
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FG105_P1-
_database_code_depnum_ccdc_archive 'CCDC 2529864'
loop_
_audit_author_name
_audit_author_address
'Franziska Gilch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2025-01-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C36 H46 Fe Mg N2 O3'
_chemical_formula_sum            'C36 H46 Fe Mg N2 O3'
_chemical_formula_weight         634.928
_chemical_oxdiff_formula         'C36 H46 Fe Mg N2 O3'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Fe -1.13125 3.15233 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Mg 0.17276 0.17757 5.42040 2.17350 1.22690 2.30730 2.82750 79.26110 0.38080
7.19370 0.85840 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.0503(2)
_cell_length_b                   11.8365(2)
_cell_length_c                   16.4701(3)
_cell_angle_alpha                89.313(2)
_cell_angle_beta                 78.234(2)
_cell_angle_gamma                71.325(2)
_cell_volume                     1633.62(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18546
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.2770
_cell_measurement_theta_min      2.7370
_exptl_absorpt_coefficient_mu    4.178
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
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 light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       block
_exptl_crystal_F_000             676.296
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -2 -2 0.0706
1 7 -2 0.0773
-1 -8 2 0.0706
-4 0 -8 0.0650
2 7 -2 0.0790
4 -2 8 0.0498
-3 0 -10 0.0532
4 6 6 0.0675
-2 -7 4 0.0769
-1 0 -11 0.0461
3 6 6 0.0656
2 1 -9 0.0364
-2 -1 9 0.0388
2 6 6 0.0625
3 0 -7 0.0332
-3 0 7 0.0313
3 1 10 0.0163

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
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
-5.8555 -1.8658 -2.1697 -0.2037 -0.8461 0.4926
0.5831 7.4216 -1.7704 -0.1065 -0.4629 -0.8800
-0.9913 -7.5236 1.6115 0.0918 0.4018 0.9111
-4.3669 0.1258 -8.1836 0.3807 -0.9161 0.1259
2.2623 7.3836 -2.4530 0.0950 -0.2174 -0.9714
3.5415 -1.9635 8.3091 -0.3818 0.9158 0.1244
-2.5888 -0.0317 -10.3050 0.7262 -0.6869 0.0269
4.1448 5.6194 6.0905 -0.4527 0.4327 -0.7796
-2.3429 -7.0139 3.7297 -0.2334 0.2151 0.9483
-0.6298 0.4673 -10.6298 0.8953 -0.4245 -0.1354
3.2782 6.1109 6.2027 -0.5549 0.2673 -0.7878
1.7406 0.5271 -9.3131 0.9674 -0.0225 -0.2523
-1.8420 -0.7841 9.2395 -0.9581 0.0221 0.2855
1.6744 6.1525 6.4215 -0.7081 0.0205 -0.7058
3.0367 -0.1853 -7.4495 0.9345 0.2796 -0.2203
-3.0740 0.0802 7.4315 -0.9314 -0.2788 0.2338
2.8377 0.6262 10.2130 -0.7227 0.6827 -0.1074

_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.9959
_diffrn_reflns_Laue_measured_fraction_max 0.9791
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32817
_diffrn_reflns_point_group_measured_fraction_full 0.9959
_diffrn_reflns_point_group_measured_fraction_max 0.9791
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         75.10
_diffrn_reflns_theta_min         2.75
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.9959
_diffrn_measured_fraction_theta_max 0.9791
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 115.00   0.50    0.16    --   79.75-139.00-113.92   50
  2  ω     29.00  82.00   0.50    0.16    --   62.61-125.00-120.00  106
  3  ω     43.00  68.00   0.50    0.16    --   75.87-121.00 -58.00   50
  4  ω     29.00  55.00   0.50    0.16    --   62.61-121.00 -58.00   52
  5  ω     48.00  73.00   0.50    0.16    --   79.75-118.00 -56.69   50
  6  ω     77.00 102.00   0.50    0.16    --   79.75-118.00 -56.69   50
  7  ω     27.00  61.00   0.50    0.16    --   62.61 -95.00 -60.00   68
  8  ω     25.00  71.00   0.50    0.16    --   62.61 -95.00   0.00   92
  9  ω     42.00  84.00   0.50    0.16    --   79.75 -98.00 123.88   84
 10  ω     25.00  54.00   0.50    0.16    --   62.61 -95.00 120.00   58
 11  ω     38.00  63.00   0.50    0.16    --   75.87 -95.00 150.00   50
 12  ω     48.00  73.00   0.50    0.16    --   62.61-155.00 143.00   50
 13  ω     81.00 119.00   0.50    0.16    --   75.87-155.00 143.00   76
 14  ω     46.00  71.00   0.50    0.16    --   79.75  -4.00-137.87   50
 15  ω     36.00  61.00   0.50    0.16    --   79.75 -52.00-123.52   50
 16  ω     42.00  67.00   0.50    0.16    --   79.75 -71.00-123.37   50
 17  ω     40.00  65.00   0.50    0.16    --   79.75 -60.00 -85.71   50
 18  ω     43.00  70.00   0.50    0.16    --   79.75  -4.00  32.94   54
 19  ω     41.00  81.00   0.50    0.16    --   79.75  -4.00 148.28   80
 20  ω     64.00  91.00   0.50    0.16    --   75.87 155.00-177.00   54
 21  ω     98.00 125.00   0.50    0.16    --   79.75  22.00 -43.62   54
 22  ω     64.00 103.00   0.50    0.16    --   79.75  21.00-107.92   78
 23  ω     74.00 100.00   0.50    0.16    --   79.75  22.00 -88.68   52
 24  ω     68.00  93.00   0.50    0.16    --   62.61  15.00 -90.00   50
 25  ω     64.00  89.00   0.50    0.16    --   79.75  20.00-126.11   50
 26  ω     32.00  64.00   0.50    0.16    --   62.61  15.00 -90.00   64
 27  ω     82.00 120.00   0.50    0.16    --   79.75  21.00 -64.97   76
 28  ω     76.00 115.00   0.50    0.16    --   79.75  14.00-169.56   78
 29  ω     65.00  90.00   0.50    0.16    --   79.75  22.00  42.67   50
 30  ω     64.00 122.00   0.50    0.16    --   79.75  22.00 119.69  116
 31  ω     53.00 106.00   0.50    0.16    --   62.61  15.00  90.00  106
 32  ω     77.00 123.00   0.50    0.16    --   79.75  13.00  54.82   92
 33  ω     27.00  52.00   0.50    0.16    --   62.61   0.00-150.00   50
 34  ω     54.00 100.00   0.50    0.16    --   62.61   0.00-150.00   92
 35  ω    -82.00 -53.00   0.50    0.16    --  -63.52 155.00-177.00   58
 36  ω   -106.00 -81.00   0.50    0.16    --  -76.46 155.00-177.00   50
 37  ω   -121.00 -94.00   0.50    0.16    --  -73.68 155.00-177.00   54
 38  ω   -113.00 -87.00   0.50    0.16    --  -78.25 137.00-107.27   52
 39  ω   -105.00 -75.00   0.50    0.16    --  -78.25 136.00 -70.22   60
 40  ω    -63.00 -37.00   0.50    0.16    --  -78.25 137.00-107.27   52
 41  ω    -66.00 -38.00   0.50    0.16    --  -78.25 136.00 -70.22   56
 42  ω   -116.00 -80.00   0.50    0.16    --  -78.25 141.00 -23.25   72
 43  ω   -112.00 -85.00   0.50    0.16    --  -78.25 135.00  42.56   54
 44  ω   -110.00 -80.00   0.50    0.16    --  -78.25 132.00  90.95   60
 45  ω   -110.00 -43.00   0.50    0.16    --  -78.25 132.00 172.52  134
 46  ω    -98.00 -34.00   0.50    0.16    --  -73.68 125.00  90.00  128
 47  ω    -66.00 -41.00   0.50    0.16    --  -78.25 132.00  90.95   50
 48  ω    -96.00 -69.00   0.50    0.16    --  -78.25 122.00  48.16   54
 49  ω   -108.00 -69.00   0.50    0.16    --  -78.25 130.00 -39.60   78
 50  ω   -104.00 -77.00   0.50    0.16    --  -78.25 125.00-111.41   54
 51  ω    -95.00 -70.00   0.50    0.16    --  -78.25 121.00-120.48   50
 52  ω    -72.00 -46.00   0.50    0.16    --  -78.25 125.00-111.41   52
 53  ω    -92.00 -67.00   0.50    0.16    --  -76.46 121.00  24.00   50
 54  ω    -95.00 -33.00   0.50    0.16    --  -73.68 121.00  24.00  124
 55  ω    -90.00 -38.00   0.50    0.16    --  -78.25 117.00  -8.11  104
 56  ω    -89.00 -62.00   0.50    0.16    --  -78.25 113.00 -69.69   54
 57  ω    -77.00 -50.00   0.50    0.16    --  -63.52 121.00  24.00   54
 58  ω    -93.00 -62.00   0.50    0.16    --  -78.25 121.00 162.24   62
 59  ω    -90.00 -63.00   0.50    0.16    --  -78.25 119.00 151.23   54
 60  ω    -73.00 -40.00   0.50    0.16    --  -78.25 115.00  46.97   66
 61  ω    -74.00 -44.00   0.50    0.16    --  -78.25  90.00  46.67   60
 62  ω    -77.00 -44.00   0.50    0.16    --  -78.25  86.00  -6.99   66
 63  ω    -88.00 -53.00   0.50    0.16    --  -78.25 102.00-119.65   70
 64  ω   -108.00 -47.00   0.50    0.16    --  -63.52 -15.00-120.00  122
 65  ω   -117.00 -91.00   0.50    0.16    --  -78.25 -44.00  -0.90   52
 66  ω   -111.00 -84.00   0.50    0.16    --  -78.25 -80.00 140.44   54
 67  ω   -112.00 -87.00   0.50    0.16    --  -78.25 -72.00 178.24   50
 68  ω   -110.00 -79.00   0.50    0.16    --  -78.25 -83.00 151.71   62
 69  ω   -107.00 -82.00   0.50    0.16    --  -76.46-155.00 143.00   50
 70  ω    -80.00 -53.00   0.50    0.16    --  -63.52-155.00 143.00   54
 71  ω    -85.00 -50.00   0.50    0.16    --  -78.25-162.00 109.52   70
 72  ω   -110.00 -83.00   0.50    0.16    --  -78.25 -86.00 179.54   54
 73  ω   -112.00 -86.00   0.50    0.16    --  -78.25 -86.00  -9.72   52
 74  ω   -113.00 -83.00   0.50    0.16    --  -78.25 -88.00 -35.96   60
 75  ω   -107.00 -81.00   0.50    0.16    --  -78.25 -83.00-145.03   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0820264000
_diffrn_orient_matrix_UB_12      -0.0424873000
_diffrn_orient_matrix_UB_13      -0.0909498000
_diffrn_orient_matrix_UB_21      0.1558968000
_diffrn_orient_matrix_UB_22      -0.0680122000
_diffrn_orient_matrix_UB_23      0.0277043000
_diffrn_orient_matrix_UB_31      -0.0525465000
_diffrn_orient_matrix_UB_32      -0.1118344000
_diffrn_orient_matrix_UB_33      0.0109364000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -10
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6164
_reflns_number_total             6608
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.92a 64-bit (release 29-05-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.3333
_refine_diff_density_min         -0.2309
_refine_diff_density_rms         0.0490
_refine_ls_d_res_high            0.7977
_refine_ls_d_res_low             16.0974
_refine_ls_goodness_of_fit_ref   1.0238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.0238
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+0.6528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0771
_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.a Secondary CH2 refined with riding coordinates:
 C00I(H00b,H00c), C00P(H00i,H00j), C00R(H00m,H00n), C00S(H00o,H00p), C00V(H00r,
 H00s), C00Y(H00v,H00y), C010(H01a,H01b), C012(H01c,H01d)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00W(H00W), C00T(H00T), C011(H011), C00L(H00L), C00U(H00U),
 C00Q(H00Q), C00H(H00H), C00X(H00X), C013(H013), C00K(H00K), C00A(H00A)
2.c Idealised Me refined as rotating group:
 C00M(H00d,H00e,H00g), C00Z(H00z,H,Ha), C014(H01e,H01f,H01g), C015(H01h,H01i,
 H01j), C016(H01k,H01l,H01m), C017(H01n,H01o,H01p)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Fe1 Fe 0.17946(3) 0.220617(19) 0.593526(14) 0.01697(7) Uani 1.000000 .
Mg1 Mg 0.32129(5) 0.22548(4) 0.71343(3) 0.01615(10) Uani 1.000000 .
O3 O 0.56438(12) 0.14598(9) 0.67514(6) 0.0209(2) Uani 1.000000 .
O2 O -0.08637(13) 0.27152(10) 0.73502(7) 0.0305(3) Uani 1.000000 .
O1 O 0.27376(15) -0.03624(9) 0.60460(7) 0.0318(3) Uani 1.000000 .
N1 N 0.31463(14) 0.38374(10) 0.76814(8) 0.0183(2) Uani 1.000000 .
N2 N 0.28054(14) 0.15153(10) 0.82672(7) 0.0174(2) Uani 1.000000 .
C008 C 0.19804(18) 0.06469(13) 0.83987(9) 0.0194(3) Uani 1.000000 .
C009 C 0.27148(17) 0.49426(12) 0.72728(9) 0.0189(3) Uani 1.000000 .
C00A C 0.37815(17) 0.28714(13) 0.89275(9) 0.0201(3) Uani 1.000000 .
C00B C 0.36069(17) 0.38317(13) 0.83999(9) 0.0201(3) Uani 1.000000 .
C00C C 0.10881(18) 0.56365(13) 0.74164(9) 0.0212(3) Uani 1.000000 .
C00D C 0.27307(19) -0.05262(13) 0.80517(9) 0.0231(3) Uani 1.000000 .
C00E C 0.32745(16) 0.18686(13) 0.89067(9) 0.0187(3) Uani 1.000000 .
C00F C 0.34017(19) 0.22815(14) 0.48445(9) 0.0237(3) Uani 1.000000 .
C00G C 0.38519(18) 0.52801(13) 0.66979(10) 0.0219(3) Uani 1.000000 .
C00H C 0.06325(19) 0.66607(13) 0.69748(10) 0.0250(3) Uani 1.000000 .
C00I C 0.67357(18) 0.11808(14) 0.73275(10) 0.0238(3) Uani 1.000000 .
C1 C 0.23811(18) 0.06710(14) 0.60285(9) 0.0227(3) Uani 1.000000 .
C00K C 0.1866(2) -0.13247(14) 0.81571(10) 0.0293(4) Uani 1.000000 .
C00L C 0.31845(19) 0.32514(14) 0.54106(10) 0.0243(3) Uani 1.000000 .
C00M C 0.32909(19) 0.11821(14) 0.96885(10) 0.0252(3) Uani 1.000000 .
C00N C 0.03848(18) 0.10152(14) 0.88427(9) 0.0228(3) Uani 1.000000 .
C2 C 0.02350(18) 0.24995(13) 0.67942(10) 0.0224(3) Uani 1.000000 .
C00P C 0.82388(18) 0.02573(14) 0.68523(10) 0.0267(3) Uani 1.000000 .
C00Q C 0.1737(2) 0.70025(14) 0.64068(10) 0.0277(3) Uani 1.000000 .
C00R C -0.01757(19) 0.52882(14) 0.80127(10) 0.0271(3) Uani 1.000000 .
C00S C 0.82772(18) 0.06260(14) 0.59624(10) 0.0259(3) Uani 1.000000 .
C00T C 0.0752(2) 0.34118(14) 0.50952(10) 0.0262(3) Uani 1.000000 .
C00U C 0.3331(2) 0.63156(14) 0.62696(10) 0.0258(3) Uani 1.000000 .
C00V C -0.04183(19) 0.22815(14) 0.92121(10) 0.0267(3) Uani 1.000000 .
C00W C 0.1901(2) 0.23937(14) 0.46483(9) 0.0244(3) Uani 1.000000 .
C00X C -0.0432(2) 0.01866(16) 0.89315(10) 0.0292(3) Uani 1.000000 .
C00Y C 0.65313(18) 0.10143(14) 0.59137(9) 0.0249(3) Uani 1.000000 .
C00Z C 0.3962(2) 0.49011(14) 0.87030(11) 0.0295(4) Uani 1.000000 .
C010 C 0.56179(19) 0.45727(14) 0.65196(11) 0.0281(3) Uani 1.000000 .
C011 C 0.1539(2) 0.39440(13) 0.55663(10) 0.0249(3) Uani 1.000000 .
C012 C 0.4454(2) -0.09819(14) 0.75904(10) 0.0276(3) Uani 1.000000 .
C013 C 0.0308(2) -0.09750(16) 0.85885(11) 0.0326(4) Uani 1.000000 .
C014 C 0.6668(2) 0.52957(16) 0.66775(12) 0.0329(4) Uani 1.000000 .
C015 C -0.2226(2) 0.26850(19) 0.94486(13) 0.0415(5) Uani 1.000000 .
C016 C 0.5596(2) -0.15516(19) 0.81580(13) 0.0447(5) Uani 1.000000 .
C017 C -0.0390(3) 0.56699(19) 0.89147(12) 0.0460(5) Uani 1.000000 .
H00F H 0.43797(19) 0.16658(14) 0.46341(9) 0.0285(4) Uiso 1.000000 R
H00W H 0.1709(2) 0.18715(14) 0.42795(9) 0.0293(4) Uiso 1.000000 R
H00T H -0.0351(2) 0.36939(14) 0.50845(10) 0.0315(4) Uiso 1.000000 R
H011 H 0.1046(2) 0.46446(13) 0.59247(10) 0.0299(4) Uiso 1.000000 R
H00L H 0.39867(19) 0.34060(14) 0.56403(10) 0.0291(4) Uiso 1.000000 R
H00U H 0.4089(2) 0.65502(14) 0.58770(10) 0.0310(4) Uiso 1.000000 R
H00Q H 0.1405(2) 0.77031(14) 0.61129(10) 0.0332(4) Uiso 1.000000 R
H00H H -0.04618(19) 0.71329(13) 0.70671(10) 0.0300(4) Uiso 1.000000 R
H00X H -0.1509(2) 0.04193(16) 0.92303(10) 0.0351(4) Uiso 1.000000 R
H013 H -0.0265(2) -0.15286(16) 0.86526(11) 0.0391(5) Uiso 1.000000 R
H00K H 0.2361(2) -0.21215(14) 0.79270(10) 0.0352(4) Uiso 1.000000 R
H00A H 0.43201(17) 0.29074(13) 0.93600(9) 0.0241(3) Uiso 1.000000 R
H00b H 0.69612(18) 0.19037(14) 0.74851(10) 0.0285(4) Uiso 1.000000 R
H00c H 0.62756(18) 0.08544(14) 0.78371(10) 0.0285(4) Uiso 1.000000 R
H00d H 0.2324(7) 0.1580(6) 1.0107(3) 0.0378(5) Uiso 1.000000 GR
H00e H 0.3326(14) 0.0366(3) 0.95602(18) 0.0378(5) Uiso 1.000000 GR
H00g H 0.4233(8) 0.1156(9) 0.9904(4) 0.0378(5) Uiso 1.000000 GR
H00i H 0.91927(18) 0.02926(14) 0.70432(10) 0.0320(4) Uiso 1.000000 R
H00j H 0.81716(18) -0.05593(14) 0.69100(10) 0.0320(4) Uiso 1.000000 R
H00m H -0.12072(19) 0.56411(14) 0.78417(10) 0.0325(4) Uiso 1.000000 R
H00n H 0.00969(19) 0.44088(14) 0.79649(10) 0.0325(4) Uiso 1.000000 R
H00o H 0.87158(18) 0.12928(14) 0.58560(10) 0.0311(4) Uiso 1.000000 R
H00p H 0.89208(18) -0.00532(14) 0.55601(10) 0.0311(4) Uiso 1.000000 R
H00r H -0.00092(19) 0.23621(14) 0.97144(10) 0.0320(4) Uiso 1.000000 R
H00s H -0.00997(19) 0.28296(14) 0.88070(10) 0.0320(4) Uiso 1.000000 R
H00v H 0.62479(18) 0.03309(14) 0.57315(9) 0.0299(4) Uiso 1.000000 R
H00y H 0.62984(18) 0.16500(14) 0.55171(9) 0.0299(4) Uiso 1.000000 R
H00z H 0.4951(8) 0.4955(7) 0.8354(5) 0.0443(5) Uiso 1.000000 GR
H H 0.3080(7) 0.56306(19) 0.8671(7) 0.0443(5) Uiso 1.000000 GR
Ha H 0.4086(15) 0.4810(6) 0.9280(3) 0.0443(5) Uiso 1.000000 GR
H01a H 0.57923(19) 0.38772(14) 0.68709(11) 0.0337(4) Uiso 1.000000 R
H01b H 0.59530(19) 0.42637(14) 0.59320(11) 0.0337(4) Uiso 1.000000 R
H01c H 0.4568(2) -0.15786(14) 0.71461(10) 0.0331(4) Uiso 1.000000 R
H01d H 0.4751(2) -0.03092(14) 0.73234(10) 0.0331(4) Uiso 1.000000 R
H01e H 0.6546(12) 0.5964(7) 0.6312(6) 0.0494(6) Uiso 1.000000 GR
H01f H 0.6346(11) 0.5606(10) 0.7258(2) 0.0494(6) Uiso 1.000000 GR
H01g H 0.7786(3) 0.4782(3) 0.6564(8) 0.0494(6) Uiso 1.000000 GR
H01h H -0.2649(2) 0.2551(12) 0.8969(3) 0.0623(7) Uiso 1.000000 GR
H01i H -0.2562(2) 0.2228(9) 0.9908(6) 0.0623(7) Uiso 1.000000 GR
H01j H -0.2636(2) 0.3537(4) 0.9621(9) 0.0623(7) Uiso 1.000000 GR
H01k H 0.6682(4) -0.1888(12) 0.78247(17) 0.0670(7) Uiso 1.000000 GR
H01l H 0.5569(14) -0.0944(3) 0.8565(6) 0.0670(7) Uiso 1.000000 GR
H01m H 0.5271(11) -0.2189(9) 0.8449(7) 0.0670(7) Uiso 1.000000 GR
H01n H -0.0570(19) 0.6530(3) 0.89652(18) 0.0690(7) Uiso 1.000000 GR
H01o H -0.1310(11) 0.5491(13) 0.92460(19) 0.0690(7) Uiso 1.000000 GR
H01p H 0.0572(8) 0.5235(10) 0.9117(3) 0.0690(7) Uiso 1.000000 GR


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 Mg1 2.5758(5) . ?
Fe1 C00F 2.0891(15) . ?
Fe1 C1 1.7367(16) . ?
Fe1 C00L 2.0946(15) . ?
Fe1 C2 1.7314(16) . ?
Fe1 C00T 2.1127(15) . ?
Fe1 C00W 2.1143(15) . ?
Fe1 C011 2.0920(15) . ?
Mg1 O3 2.0606(11) . ?
Mg1 N1 2.0665(13) . ?
Mg1 N2 2.0665(13) . ?
Mg1 C2 2.7880(16) . ?
O3 C00I 1.4668(17) . ?
O3 C00Y 1.4565(17) . ?
O2 C2 1.1680(19) . ?
O1 C1 1.1624(19) . ?
N1 C009 1.4407(18) . ?
N1 C00B 1.3317(19) . ?
N2 C008 1.4426(18) . ?
N2 C00E 1.3308(18) . ?
C008 C00D 1.404(2) . ?
C008 C00N 1.409(2) . ?
C009 C00C 1.409(2) . ?
C009 C00G 1.404(2) . ?
C00A C00B 1.410(2) . ?
C00A C00E 1.406(2) . ?
C00A H00A 0.9500 . ?
C00B C00Z 1.515(2) . ?
C00C C00H 1.396(2) . ?
C00C C00R 1.509(2) . ?
C00D C00K 1.397(2) . ?
C00D C012 1.513(2) . ?
C00E C00M 1.515(2) . ?
C00F C00L 1.426(2) . ?
C00F C00W 1.424(2) . ?
C00F H00F 0.9500 . ?
C00G C00U 1.402(2) . ?
C00G C010 1.516(2) . ?
C00H C00Q 1.381(2) . ?
C00H H00H 0.9500 . ?
C00I C00P 1.514(2) . ?
C00I H00b 0.9900 . ?
C00I H00c 0.9900 . ?
C00K C013 1.374(3) . ?
C00K H00K 0.9500 . ?
C00L C011 1.423(2) . ?
C00L H00L 0.9500 . ?
C00M H00d 0.9800 . ?
C00M H00e 0.9800 . ?
C00M H00g 0.9800 . ?
C00N C00V 1.513(2) . ?
C00N C00X 1.395(2) . ?
C00P C00S 1.521(2) . ?
C00P H00i 0.9900 . ?
C00P H00j 0.9900 . ?
C00Q C00U 1.383(2) . ?
C00Q H00Q 0.9500 . ?
C00R C017 1.514(3) . ?
C00R H00m 0.9900 . ?
C00R H00n 0.9900 . ?
C00S C00Y 1.517(2) . ?
C00S H00o 0.9900 . ?
C00S H00p 0.9900 . ?
C00T C00W 1.408(2) . ?
C00T C011 1.424(2) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V C015 1.517(2) . ?
C00V H00r 0.9900 . ?
C00V H00s 0.9900 . ?
C00W H00W 0.9500 . ?
C00X C013 1.390(2) . ?
C00X H00X 0.9500 . ?
C00Y H00v 0.9900 . ?
C00Y H00y 0.9900 . ?
C00Z H00z 0.9800 . ?
C00Z H 0.9800 . ?
C00Z Ha 0.9800 . ?
C010 C014 1.526(2) . ?
C010 H01a 0.9900 . ?
C010 H01b 0.9900 . ?
C011 H011 0.9500 . ?
C012 C016 1.526(2) . ?
C012 H01c 0.9900 . ?
C012 H01d 0.9900 . ?
C013 H013 0.9500 . ?
C014 H01e 0.9800 . ?
C014 H01f 0.9800 . ?
C014 H01g 0.9800 . ?
C015 H01h 0.9800 . ?
C015 H01i 0.9800 . ?
C015 H01j 0.9800 . ?
C016 H01k 0.9800 . ?
C016 H01l 0.9800 . ?
C016 H01m 0.9800 . ?
C017 H01n 0.9800 . ?
C017 H01o 0.9800 . ?
C017 H01p 0.9800 . ?

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
C00F Fe1 Mg1 106.14(4) . . ?
C1 Fe1 Mg1 85.46(5) . . ?
C1 Fe1 C00F 99.62(7) . . ?
C00L Fe1 Mg1 81.26(4) . . ?
C00L Fe1 C00F 39.85(6) . . ?
C00L Fe1 C1 128.57(7) . . ?
C2 Fe1 Mg1 77.97(5) . . ?
C2 Fe1 C00F 166.12(7) . . ?
C2 Fe1 C1 93.89(7) . . ?
C2 Fe1 C00L 130.57(7) . . ?
C00T Fe1 Mg1 137.33(5) . . ?
C00T Fe1 C00F 66.20(6) . . ?
C00T Fe1 C1 136.50(7) . . ?
C00T Fe1 C00L 66.68(6) . . ?
C00T Fe1 C2 101.60(7) . . ?
C00W Fe1 Mg1 145.14(5) . . ?
C00W Fe1 C00F 39.61(6) . . ?
C00W Fe1 C1 103.80(6) . . ?
C00W Fe1 C00L 66.58(6) . . ?
C00W Fe1 C2 133.38(7) . . ?
C00W Fe1 C00T 38.91(6) . . ?
C011 Fe1 Mg1 97.92(5) . . ?
C011 Fe1 C00F 66.41(6) . . ?
C011 Fe1 C1 166.03(7) . . ?
C011 Fe1 C00L 39.73(6) . . ?
C011 Fe1 C2 100.07(7) . . ?
C011 Fe1 C00T 39.60(6) . . ?
C011 Fe1 C00W 65.93(6) . . ?
O3 Mg1 Fe1 110.70(3) . . ?
N1 Mg1 Fe1 122.19(4) . . ?
N1 Mg1 O3 99.98(5) . . ?
N2 Mg1 Fe1 125.81(4) . . ?
N2 Mg1 O3 100.82(5) . . ?
N2 Mg1 N1 92.67(5) . . ?
C2 Mg1 Fe1 37.40(3) . . ?
C2 Mg1 O3 145.47(5) . . ?
C2 Mg1 N1 109.46(5) . . ?
C2 Mg1 N2 95.52(5) . . ?
C00I O3 Mg1 123.01(8) . . ?
C00Y O3 Mg1 127.26(9) . . ?
C00Y O3 C00I 109.59(11) . . ?
C009 N1 Mg1 121.23(9) . . ?
C00B N1 Mg1 119.79(10) . . ?
C00B N1 C009 118.84(12) . . ?
C008 N2 Mg1 122.10(9) . . ?
C00E N2 Mg1 119.52(10) . . ?
C00E N2 C008 118.36(12) . . ?
C00D C008 N2 120.40(13) . . ?
C00N C008 N2 118.72(13) . . ?
C00N C008 C00D 120.79(14) . . ?
C00C C009 N1 117.93(13) . . ?
C00G C009 N1 121.44(13) . . ?
C00G C009 C00C 120.44(13) . . ?
C00E C00A C00B 129.42(14) . . ?
H00A C00A C00B 115.29(8) . . ?
H00A C00A C00E 115.29(8) . . ?
C00A C00B N1 123.83(13) . . ?
C00Z C00B N1 120.44(13) . . ?
C00Z C00B C00A 115.73(13) . . ?
C00H C00C C009 118.72(14) . . ?
C00R C00C C009 122.08(13) . . ?
C00R C00C C00H 119.18(14) . . ?
C00K C00D C008 118.73(15) . . ?
C012 C00D C008 123.11(14) . . ?
C012 C00D C00K 118.13(14) . . ?
C00A C00E N2 124.76(13) . . ?
C00M C00E N2 120.58(13) . . ?
C00M C00E C00A 114.66(13) . . ?
C00L C00F Fe1 70.28(9) . . ?
C00W C00F Fe1 71.15(9) . . ?
C00W C00F C00L 108.30(14) . . ?
H00F C00F Fe1 124.32(4) . . ?
H00F C00F C00L 125.85(9) . . ?
H00F C00F C00W 125.85(9) . . ?
C00U C00G C009 118.57(14) . . ?
C010 C00G C009 122.84(13) . . ?
C010 C00G C00U 118.59(14) . . ?
C00Q C00H C00C 121.47(14) . . ?
H00H C00H C00C 119.27(9) . . ?
H00H C00H C00Q 119.27(9) . . ?
C00P C00I O3 104.86(12) . . ?
H00b C00I O3 110.78(8) . . ?
H00b C00I C00P 110.78(9) . . ?
H00c C00I O3 110.78(7) . . ?
H00c C00I C00P 110.78(9) . . ?
H00c C00I H00b 108.9 . . ?
O1 C1 Fe1 175.67(14) . . ?
C013 C00K C00D 120.99(15) . . ?
H00K C00K C00D 119.51(10) . . ?
H00K C00K C013 119.51(10) . . ?
C00F C00L Fe1 69.87(9) . . ?
C011 C00L Fe1 70.03(9) . . ?
C011 C00L C00F 107.00(14) . . ?
H00L C00L Fe1 125.19(4) . . ?
H00L C00L C00F 126.50(9) . . ?
H00L C00L C011 126.50(9) . . ?
H00d C00M C00E 109.5 . . ?
H00e C00M C00E 109.5 . . ?
H00e C00M H00d 109.5 . . ?
H00g C00M C00E 109.5 . . ?
H00g C00M H00d 109.5 . . ?
H00g C00M H00e 109.5 . . ?
C00V C00N C008 120.52(13) . . ?
C00X C00N C008 118.45(15) . . ?
C00X C00N C00V 121.02(14) . . ?
Mg1 C2 Fe1 64.64(5) . . ?
O2 C2 Fe1 176.98(13) . . ?
O2 C2 Mg1 118.23(11) . . ?
C00S C00P C00I 102.49(12) . . ?
H00i C00P C00I 111.27(9) . . ?
H00i C00P C00S 111.27(9) . . ?
H00j C00P C00I 111.27(9) . . ?
H00j C00P C00S 111.27(9) . . ?
H00j C00P H00i 109.2 . . ?
C00U C00Q C00H 119.42(14) . . ?
H00Q C00Q C00H 120.29(9) . . ?
H00Q C00Q C00U 120.29(9) . . ?
C017 C00R C00C 115.04(14) . . ?
H00m C00R C00C 108.51(8) . . ?
H00m C00R C017 108.51(11) . . ?
H00n C00R C00C 108.51(8) . . ?
H00n C00R C017 108.51(10) . . ?
H00n C00R H00m 107.5 . . ?
C00Y C00S C00P 102.79(12) . . ?
H00o C00S C00P 111.21(9) . . ?
H00o C00S C00Y 111.21(9) . . ?
H00p C00S C00P 111.21(8) . . ?
H00p C00S C00Y 111.21(8) . . ?
H00p C00S H00o 109.1 . . ?
C00W C00T Fe1 70.61(9) . . ?
C011 C00T Fe1 69.41(8) . . ?
C011 C00T C00W 107.83(14) . . ?
H00T C00T Fe1 125.48(5) . . ?
H00T C00T C00W 126.08(9) . . ?
H00T C00T C011 126.08(9) . . ?
C00Q C00U C00G 121.38(15) . . ?
H00U C00U C00G 119.31(9) . . ?
H00U C00U C00Q 119.31(9) . . ?
C015 C00V C00N 115.71(14) . . ?
H00r C00V C00N 108.35(9) . . ?
H00r C00V C015 108.35(10) . . ?
H00s C00V C00N 108.35(8) . . ?
H00s C00V C015 108.35(11) . . ?
H00s C00V H00r 107.4 . . ?
C00F C00W Fe1 69.24(8) . . ?
C00T C00W Fe1 70.49(9) . . ?
C00T C00W C00F 108.23(14) . . ?
H00W C00W Fe1 125.96(4) . . ?
H00W C00W C00F 125.89(9) . . ?
H00W C00W C00T 125.89(9) . . ?
C013 C00X C00N 120.86(16) . . ?
H00X C00X C00N 119.57(10) . . ?
H00X C00X C013 119.57(10) . . ?
C00S C00Y O3 105.53(12) . . ?
H00v C00Y O3 110.63(8) . . ?
H00v C00Y C00S 110.63(9) . . ?
H00y C00Y O3 110.63(8) . . ?
H00y C00Y C00S 110.63(9) . . ?
H00y C00Y H00v 108.8 . . ?
H00z C00Z C00B 109.5 . . ?
H C00Z C00B 109.5 . . ?
H C00Z H00z 109.5 . . ?
Ha C00Z C00B 109.5 . . ?
Ha C00Z H00z 109.5 . . ?
Ha C00Z H 109.5 . . ?
C014 C010 C00G 113.73(13) . . ?
H01a C010 C00G 108.82(8) . . ?
H01a C010 C014 108.82(9) . . ?
H01b C010 C00G 108.82(9) . . ?
H01b C010 C014 108.82(10) . . ?
H01b C010 H01a 107.7 . . ?
C00L C011 Fe1 70.24(8) . . ?
C00T C011 Fe1 70.99(8) . . ?
C00T C011 C00L 108.63(14) . . ?
H011 C011 Fe1 124.69(4) . . ?
H011 C011 C00L 125.68(9) . . ?
H011 C011 C00T 125.68(9) . . ?
C016 C012 C00D 112.61(14) . . ?
H01c C012 C00D 109.07(9) . . ?
H01c C012 C016 109.07(10) . . ?
H01d C012 C00D 109.07(8) . . ?
H01d C012 C016 109.07(11) . . ?
H01d C012 H01c 107.8 . . ?
C00X C013 C00K 120.18(15) . . ?
H013 C013 C00K 119.91(10) . . ?
H013 C013 C00X 119.91(10) . . ?
H01e C014 C010 109.5 . . ?
H01f C014 C010 109.5 . . ?
H01f C014 H01e 109.5 . . ?
H01g C014 C010 109.5 . . ?
H01g C014 H01e 109.5 . . ?
H01g C014 H01f 109.5 . . ?
H01h C015 C00V 109.5 . . ?
H01i C015 C00V 109.5 . . ?
H01i C015 H01h 109.5 . . ?
H01j C015 C00V 109.5 . . ?
H01j C015 H01h 109.5 . . ?
H01j C015 H01i 109.5 . . ?
H01k C016 C012 109.5 . . ?
H01l C016 C012 109.5 . . ?
H01l C016 H01k 109.5 . . ?
H01m C016 C012 109.5 . . ?
H01m C016 H01k 109.5 . . ?
H01m C016 H01l 109.5 . . ?
H01n C017 C00R 109.5 . . ?
H01o C017 C00R 109.5 . . ?
H01o C017 H01n 109.5 . . ?
H01p C017 C00R 109.5 . . ?
H01p C017 H01n 109.5 . . ?
H01p C017 H01o 109.5 . . ?

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 C00F C00L C011 -60.50(9) . . . . ?
Fe1 C00F C00W C00T 59.94(10) . . . . ?
Fe1 C00L C00F C00W 61.31(9) . . . . ?
Fe1 C00L C011 C00T -60.89(9) . . . . ?
Fe1 C00T C00W C00F -59.16(9) . . . . ?
Fe1 C00T C011 C00L 60.42(10) . . . . ?
Fe1 C00W C00F C00L -60.77(9) . . . . ?
Fe1 C00W C00T C011 59.68(9) . . . . ?
Fe1 C011 C00L C00F 60.40(9) . . . . ?
Fe1 C011 C00T C00W -60.43(10) . . . . ?
Mg1 O3 C00I C00P 160.97(12) . . . . ?
Mg1 O3 C00Y C00S 174.96(13) . . . . ?
Mg1 N1 C009 C00C 89.35(11) . . . . ?
Mg1 N1 C009 C00G -85.72(11) . . . . ?
Mg1 N1 C00B C00A -16.04(12) . . . . ?
Mg1 N1 C00B C00Z 164.67(11) . . . . ?
Mg1 N2 C008 C00D 72.67(11) . . . . ?
Mg1 N2 C008 C00N -104.00(11) . . . . ?
Mg1 N2 C00E C00A 12.13(12) . . . . ?
Mg1 N2 C00E C00M -167.94(10) . . . . ?
O3 C00I C00P C00S 32.91(13) . . . . ?
O3 C00Y C00S C00P 29.59(13) . . . . ?
N1 C009 C00C C00H -174.92(13) . . . . ?
N1 C009 C00C C00R 3.33(16) . . . . ?
N1 C009 C00G C00U 174.63(14) . . . . ?
N1 C009 C00G C010 -5.29(17) . . . . ?
N1 C00B C00A C00E -12.31(19) . . . . ?
N2 C008 C00D C00K -176.78(14) . . . . ?
N2 C008 C00D C012 5.24(16) . . . . ?
N2 C008 C00N C00V -3.12(16) . . . . ?
N2 C008 C00N C00X 176.79(13) . . . . ?
N2 C00E C00A C00B 14.63(18) . . . . ?
C008 C00D C00K C013 0.24(18) . . . . ?
C008 C00D C012 C016 91.58(17) . . . . ?
C008 C00N C00V C015 162.70(16) . . . . ?
C008 C00N C00X C013 -0.15(18) . . . . ?
C009 C00C C00H C00Q -0.10(17) . . . . ?
C009 C00C C00R C017 83.84(17) . . . . ?
C009 C00G C00U C00Q 0.34(17) . . . . ?
C009 C00G C010 C014 -121.93(16) . . . . ?
C00C C00H C00Q C00U 0.13(18) . . . . ?
C00D C00K C013 C00X -0.25(19) . . . . ?
C00F C00L C011 C00T -0.49(14) . . . . ?
C00F C00W C00T C011 0.52(14) . . . . ?
C00G C00U C00Q C00H -0.26(18) . . . . ?
C00I C00P C00S C00Y -38.15(13) . . . . ?
C00K C013 C00X C00N 0.2(2) . . . . ?
C00L C011 C00T C00W -0.01(14) . . . . ?


_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 1.175
_oxdiff_exptl_absorpt_empirical_full_min 0.837
_chemical_name_systematic        DepBDIMg(THF)Fp
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dippbdimg(dmap)2fp_p21c
_database_code_depnum_ccdc_archive 'CCDC 2541029'
loop_
_audit_author_name
_audit_author_address
'Franziska Gilch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2026-03-25 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2026-03-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H5 Fe O2, C43 H60 Mg N6, 0.5(C4 H8 O)'
_chemical_formula_sum            'C52 H69 Fe Mg N6 O2.50'
_chemical_formula_weight         898.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         C54H73FeMgN6O3
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   19.9332(2)
_cell_length_b                   9.51240(10)
_cell_length_c                   28.1357(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.7200(10)
_cell_angle_gamma                90
_cell_volume                     5203.95(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48703
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.3270
_cell_measurement_theta_min      3.1900
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.521
_exptl_absorpt_coefficient_mu    2.777
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1924
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -2 0.0110
-5 -6 4 0.1031
5 6 -4 0.1288
11 -3 -4 0.0815
-11 3 8 0.0715
5 0 15 0.0130
-5 0 -15 0.0167
13 1 -7 0.0465
-13 -1 7 0.0291

_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
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
-1.0010 -0.0000 -1.9993 0.0009 0.0123 0.1505
-4.9221 -5.6198 4.4609 0.2322 0.9723 -0.0270
4.9445 5.6188 -4.4122 -0.2322 -0.9724 0.0234
11.2836 -3.0148 -3.9902 0.8998 -0.1158 -0.4208
-10.6256 3.1452 7.8641 -0.9723 0.1260 0.1970
4.7621 -0.0216 15.0902 -0.1308 0.0205 -0.9912
-5.0826 0.1200 -14.8057 0.1000 -0.0165 0.9948
12.5814 1.0411 -6.7434 0.6197 -0.7220 -0.3075
-12.5814 -1.0411 6.7434 -0.6197 0.7220 0.3075

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            123316
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.031
_diffrn_reflns_theta_min         2.272
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  59.00   0.50    3.14    --   63.33 -95.00  30.00   66
  2  ω     27.00  60.00   0.50    3.14    --   63.33 -95.00 150.00   66
  3  ω     35.00 109.00   0.50    3.14    --   63.33  15.00 120.00  148
  4  ω     61.00 106.00   0.50    3.14    --   63.33  15.00-150.00   90
  5  ω     37.00  63.00   0.50    3.14    --   63.33 -95.00 -90.00   52
  6  ω     57.00  84.00   0.50    3.14    --   63.33-125.00 -60.00   54
  7  ω     23.00  50.00   0.50    3.14    --   63.33-125.00 -60.00   54
  8  ω     26.00  90.00   0.50    3.14    --   63.33-125.00 120.00  128
  9  ω     27.00  71.00   0.50    3.14    --   63.33 -95.00-180.00   88
 10  ω    -90.00 -64.00   0.50    3.14    --  -63.85 125.00 120.00   52
 11  ω    -55.00 -21.00   0.50    3.14    --  -63.85 125.00 120.00   68
 12  ω   -101.00 -57.00   0.50    3.14    --  -63.85 -15.00 -60.00   88
 13  ω    -78.00 -27.00   0.50    3.14    --  -63.85 125.00 -90.00  102
 14  ω    -64.00 -38.00   0.50    3.14    --  -63.85 125.00  60.00   52
 15  ω   -108.00 -83.00   0.50    3.14    --  -63.85 -15.00-150.00   50
 16  ω    -78.00 -39.00   0.50    3.14    --  -63.85 -15.00-150.00   78
 17  ω    -62.00 -37.00   0.50    3.14    --  -73.74 125.00   0.00   50
 18  ω   -104.00 -73.00   0.50    3.14    --  -73.74-125.00-180.00   62
 19  ω   -101.00 -64.00   0.50    3.14    --  -73.74 125.00 -60.00   74
 20  ω    -72.00 -45.00   0.50    3.14    --  -73.74 -15.00-180.00   54
 21  ω   -118.00 -84.00   0.50    3.14    --  -73.74 -15.00-180.00   68
 22  ω   -101.00 -75.00   0.50    3.14    --  -73.74 125.00-180.00   52
 23  ω    -59.00 -33.00   0.50    3.14    --  -73.74 125.00 -60.00   52
 24  ω   -102.00 -76.00   0.50    3.14    --  -73.74 125.00  90.00   52
 25  ω    -64.00 -32.00   0.50    3.14    --  -73.74 125.00-180.00   64
 26  ω     38.00  63.00   0.50    3.14    --   75.69 -95.00-150.00   50
 27  ω   -103.00 -75.00   0.50    3.14    --  -78.25 119.00  30.78   56
 28  ω   -102.00 -53.00   0.50    3.14    --  -78.25 116.00 -65.47   98
 29  ω   -120.00 -94.00   0.50    3.14    --  -78.25 -41.00  46.46   52
 30  ω    -60.00 -34.00   0.50    3.14    --  -78.25 119.00  30.78   52
 31  ω    -67.00 -40.00   0.50    3.14    --  -78.25  67.00 -34.29   54
 32  ω   -110.00 -85.00   0.50    3.14    --  -78.25 -81.00  82.10   50
 33  ω   -107.00 -81.00   0.50    3.14    --  -78.25 125.00 168.50   52
 34  ω    -70.00 -45.00   0.50    3.14    --  -78.25-163.00 -37.78   50
 35  ω   -110.00 -85.00   0.50    3.14    --  -78.25 -83.00 -97.63   50
 36  ω    -90.00 -47.00   0.50    3.14    --  -78.25-163.00 -41.23   86
 37  ω    -90.00 -47.00   0.50    3.14    --  -78.25 132.00 -53.01   86
 38  ω   -108.00 -58.00   0.50    3.14    --  -78.25 127.00 -88.04  100
 39  ω   -113.00 -88.00   0.50    3.14    --  -78.25 -82.00  18.61   50
 40  ω    -77.00 -52.00   0.50    3.14    --  -78.25  97.00  23.44   50
 41  ω    -74.00 -42.00   0.50    3.14    --  -78.25  88.00  61.70   64
 42  ω   -112.00 -86.00   0.50    3.14    --  -78.25 -89.00  14.47   52
 43  ω   -102.00 -76.00   0.50    3.14    --  -78.25 -88.00  26.78   52
 44  ω   -105.00 -79.00   0.50    3.14    --  -78.25 -90.00  69.25   52
 45  ω   -103.00 -63.00   0.50    3.14    --  -78.25 117.00-156.69   80
 46  ω   -107.00 -57.00   0.50    3.14    --  -78.25 125.00-147.89  100
 47  ω    -68.00 -36.00   0.50    3.14    --  -78.25 115.00  17.74   64
 48  ω    -82.00 -56.00   0.50    3.14    --  -78.25 112.00-140.90   52
 49  ω    -70.00 -45.00   0.50    3.14    --  -78.25  66.00-109.69   50
 50  ω    -80.00 -54.00   0.50    3.14    --  -78.25 113.00  86.52   52
 51  ω   -108.00 -80.00   0.50    3.14    --  -78.25 -91.00 118.08   56
 52  ω   -104.00 -77.00   0.50    3.14    --  -78.25 -84.00 -65.35   54
 53  ω   -122.00 -97.00   0.50    3.14    --  -78.25 -42.00-123.60   50
 54  ω    -60.00 -35.00   0.50    3.14    --  -78.25 114.00  13.82   50
 55  ω    -96.00 -64.00   0.50    3.14    --  -78.25 118.00  50.74   64
 56  ω     63.00  96.00   0.50    3.14    --   79.75  20.00 -25.76   66
 57  ω     46.00  90.00   0.50    3.14    --   79.75   6.00 108.67   88
 58  ω     41.00  94.00   0.50    3.14    --   79.75-125.00 -12.62  106
 59  ω     65.00  92.00   0.50    3.14    --   79.75  21.00 108.75   54
 60  ω     45.00 119.00   0.50    3.14    --   79.75   5.00   5.59  148
 61  ω     86.00 122.00   0.50    3.14    --   79.75  21.00 172.43   72
 62  ω     52.00 108.00   0.50    3.14    --   79.75-125.00  35.93  112
 63  ω     47.00 118.00   0.50    3.14    --   79.75   2.00-176.38  142
 64  ω     46.00 106.00   0.50    3.14    --   79.75-121.00  63.46  120
 65  ω     61.00 111.00   0.50    3.14    --   79.75  21.00-135.86  100
 66  ω     74.00 109.00   0.50    3.14    --   79.75-127.00-129.96   70
 67  ω     71.00  98.00   0.50    3.14    --   79.75  21.00  35.27   54
 68  ω    101.00 126.00   0.50    3.14    --   79.75  20.00 162.17   50
 69  ω     67.00 122.00   0.50    3.14    --   79.75  23.00 131.72  110
 70  ω     49.00 101.00   0.50    3.14    --   79.75-115.00-167.59  104
 71  ω     73.00 100.00   0.50    3.14    --   79.75  22.00 -85.73   54
 72  ω     63.00 105.00   0.50    3.14    --   79.75  19.00  22.93   84
 73  ω     37.00 103.00   0.50    3.14    --   79.75-114.00 171.05  132
 74  ω     52.00 106.00   0.50    3.14    --   79.75-120.00 -43.72  108
 75  ω     38.00 105.00   0.50    3.14    --   79.75-118.00 140.66  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0451095000
_diffrn_orient_matrix_UB_12      -0.0991146000
_diffrn_orient_matrix_UB_13      -0.0230441000
_diffrn_orient_matrix_UB_21      -0.0395176000
_diffrn_orient_matrix_UB_22      -0.1275683000
_diffrn_orient_matrix_UB_23      0.0136485000
_diffrn_orient_matrix_UB_31      -0.0517914000
_diffrn_orient_matrix_UB_32      0.0110042000
_diffrn_orient_matrix_UB_33      -0.0493249000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8864
_reflns_number_total             10649
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.142a 64-bit (release 06-02-2026))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         10649
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1654P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2152
_refine_special_details          ?
_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
 O3-C3 = O3-C6
 1.44 with sigma of 0.02
 C3-C4 = C5-C6
 1.53 with sigma of 0.02
 C4-C5
 1.54 with sigma of 0.02
 O3-C4 = O3-C5 = C3-C5 = C4-C6
 2.38 with sigma of 0.04
 C3-C4 \\sim C4-C5 \\sim C5-C6
 with sigma of 0.02
 O3-C3 \\sim O3-C6
 with sigma of 0.02
 O3-C4 \\sim O3-C5
 with sigma of 0.04
 C4-C6 \\sim C3-C5
 with sigma of 0.04
 C01J-C01M \\sim C8-C7
 with sigma of 0.02
 C01J-C01O \\sim C8-C01P
 with sigma of 0.02
 C01K-C01M \\sim C10-C7
 with sigma of 0.02
 C01K-C01N \\sim C10-C9
 with sigma of 0.02
 C01N-C01O \\sim C9-C01P
 with sigma of 0.02
 Fe1-C01J \\sim Fe1-C8
 with sigma of 0.04
 Fe1-C01K \\sim Fe1-C10
 with sigma of 0.04
 Fe1-C01M \\sim Fe1-C7
 with sigma of 0.04
 Fe1-C01N \\sim Fe1-C9
 with sigma of 0.04
 Fe1-C01O \\sim Fe1-C01P
 with sigma of 0.04
 C01J-C01K \\sim C8-C10
 with sigma of 0.04
 C01J-C01N \\sim C8-C9
 with sigma of 0.04
 C01K-C01O \\sim C10-C01P
 with sigma of 0.04
 C01M-C01N \\sim C7-C9
 with sigma of 0.04
 C01M-C01O \\sim C7-C01P
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C01M \\sim C01J \\sim C01O \\sim C01N \\sim C01K: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
O1 \\sim C1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O3 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O3 \\sim C6 \\sim C5 \\sim C4 \\sim C3: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C01N \\sim C01P \\sim C01O \\sim C8 \\sim C7 \\sim C01M \\sim C10 \\sim C01K
\\sim C9: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C5 \\sim C4 \\sim C3 \\sim O3 \\sim C6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 O3, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C01P)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C7)=Sof(H7A)=Sof(C8)=
 Sof(H8A)=1-FVAR(1)
 Sof(C01J)=Sof(H3)=Sof(C01K)=Sof(H4)=Sof(C01M)=Sof(H5)=Sof(C01N)=Sof(H6)=
 Sof(C01O)=Sof(H7)=FVAR(1)
 Fixed Sof: O3(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4B(0.5) H4A(0.5)
 C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5)
6.a Ternary CH refined with riding coordinates:
 C00K(H00K), C00V(H00V), C00Y(H00Y), C019(H019)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4B,H4A), C5(H5A,H5B), C6(H6A,H6B)
6.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00I(H00I), C00L(H00L), C00O(H00O), C00P(H00P),
 C00S(H00S), C00T(H00T), C00W(H00W), C00Z(H00Z), C010(H010), C011(H011),
 C01B(H01S), C01D(H01W), C01J(H3), C01K(H4), C01M(H5), C01N(H6), C01O(H7),
 C01P(H8), C9(H9), C10(H10), C7(H7A), C8(H8A)
6.d Idealised Me refined as rotating group:
 C00U(H00A,H00D,H00E), C00X(H00F,H00G,H00H), C012(H01A,H01B,H01C), C014(H01D,
 H01E,H01F), C015(H01G,H01H,H01I), C016(H01J,H01K,H01L), C017(H01M,H01N,H01O),
 C018(H01P,H01Q,H01R), C01C(H01T,H01U,H01V), C01E(H01X,H01Y,H), C01G(H01Z,HA,
 HB), C01H(H01,HC,HD), C01I(H1,HE,HF), C01L(H2,HG,HH)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.61559(2) 0.17054(5) 0.66828(2) 0.04638(16) Uani 1 1 d D . . . .
Mg1 Mg 0.24754(4) 0.22697(7) 0.55049(3) 0.03146(19) Uani 1 1 d . . . . .
N3 N 0.18533(9) 0.31382(17) 0.49078(7) 0.0306(4) Uani 1 1 d . . . . .
N1 N 0.31709(10) 0.07989(19) 0.53562(7) 0.0358(4) Uani 1 1 d . . . . .
N4 N 0.16939(10) 0.17013(18) 0.58306(7) 0.0338(4) Uani 1 1 d . . . . .
N2 N 0.30771(10) 0.3753(2) 0.59600(7) 0.0363(4) Uani 1 1 d . . . . .
N007 N 0.47450(11) -0.1952(2) 0.51957(8) 0.0404(4) Uani 1 1 d . . . . .
N008 N 0.41918(13) 0.6976(3) 0.68083(8) 0.0507(6) Uani 1 1 d . . . . .
O2 O 0.47171(11) 0.1078(3) 0.66482(9) 0.0709(7) Uani 1 1 d . . . . .
C00A C 0.12886(11) 0.3769(2) 0.49686(8) 0.0341(4) Uani 1 1 d . . . . .
C00B C 0.33461(11) 0.0603(2) 0.49220(8) 0.0346(4) Uani 1 1 d . . . . .
H00B H 0.310396 0.112669 0.465036 0.041 Uiso 1 1 calc R U . . .
C00C C 0.38479(11) -0.0296(2) 0.48495(8) 0.0337(4) Uani 1 1 d . . . . .
H00C H 0.394058 -0.039090 0.453396 0.040 Uiso 1 1 calc R U . . .
C00D C 0.11372(11) 0.2525(2) 0.57444(8) 0.0362(5) Uani 1 1 d . . . . .
C00E C 0.20455(12) 0.3234(2) 0.44428(8) 0.0323(4) Uani 1 1 d . . . . .
C00F C 0.25548(12) 0.4191(2) 0.43821(9) 0.0363(5) Uani 1 1 d . . . . .
C00G C 0.10029(12) 0.3575(2) 0.53817(9) 0.0378(5) Uani 1 1 d . . . . .
C00H C 0.42291(11) -0.1085(2) 0.52418(8) 0.0336(4) Uani 1 1 d . . . . .
C00I C 0.27759(12) 0.4954(2) 0.60704(8) 0.0370(5) Uani 1 1 d . . . . .
H00I H 0.229520 0.505600 0.594586 0.044 Uiso 1 1 calc R U . . .
C00J C 0.17575(12) 0.2297(2) 0.40670(8) 0.0380(5) Uani 1 1 d . . . . .
C00K C 0.28453(12) 0.5286(2) 0.47629(9) 0.0394(5) Uani 1 1 d . . . . .
H00K H 0.258201 0.523416 0.502658 0.047 Uiso 1 1 calc R U . . .
C00L C 0.35296(13) 0.0031(3) 0.57301(9) 0.0414(5) Uani 1 1 d . . . . .
H00L H 0.341738 0.013575 0.603927 0.050 Uiso 1 1 calc R U . . .
C00M C 0.38246(13) 0.5938(3) 0.65439(8) 0.0402(5) Uani 1 1 d . . . . .
C00N C 0.14567(12) -0.0768(3) 0.59912(9) 0.0397(5) Uani 1 1 d . . . . .
C00O C 0.37583(12) 0.3660(3) 0.61534(9) 0.0412(5) Uani 1 1 d . . . . .
H00O H 0.399059 0.283674 0.608615 0.049 Uiso 1 1 calc R U . . .
C00P C 0.40456(13) -0.0891(2) 0.56942(9) 0.0407(5) Uani 1 1 d . . . . .
H00P H 0.427848 -0.139819 0.597295 0.049 Uiso 1 1 calc R U . . .
O1 O 0.57798(14) 0.4503(3) 0.63236(14) 0.0963(10) Uani 1 1 d . U . . .
C00R C 0.17186(12) 0.0555(2) 0.61639(8) 0.0379(5) Uani 1 1 d . . . . .
C00S C 0.41382(12) 0.4670(3) 0.64399(9) 0.0446(6) Uani 1 1 d . . . . .
H00S H 0.461457 0.452051 0.656954 0.053 Uiso 1 1 calc R U . . .
C00T C 0.27979(14) 0.4150(3) 0.39547(10) 0.0446(5) Uani 1 1 d . . . . .
H00T H 0.314687 0.478897 0.391292 0.053 Uiso 1 1 calc R U . . .
C00U C 0.08989(13) 0.4735(3) 0.45779(10) 0.0434(5) Uani 1 1 d . . . . .
H00A H 0.122411 0.534329 0.445979 0.065 Uiso 1 1 calc R U . . .
H00D H 0.057998 0.531515 0.471325 0.065 Uiso 1 1 calc R U . . .
H00E H 0.063956 0.417309 0.430692 0.065 Uiso 1 1 calc R U . . .
C00V C 0.11884(13) -0.1050(3) 0.54545(9) 0.0432(5) Uani 1 1 d . . . . .
H00V H 0.121637 -0.015653 0.527279 0.052 Uiso 1 1 calc R U . . .
C00W C 0.31118(13) 0.6025(3) 0.63469(9) 0.0403(5) Uani 1 1 d . . . . .
H00W H 0.286367 0.683424 0.640696 0.048 Uiso 1 1 calc R U . . .
C00X C 0.48761(13) -0.2325(3) 0.47224(9) 0.0422(5) Uani 1 1 d . . . . .
H00F H 0.446912 -0.210872 0.446694 0.063 Uiso 1 1 calc R U . . .
H00G H 0.497775 -0.333202 0.471633 0.063 Uiso 1 1 calc R U . . .
H00H H 0.526975 -0.178514 0.466547 0.063 Uiso 1 1 calc R U . . .
C00Y C 0.11815(13) 0.1270(3) 0.41067(9) 0.0420(5) Uani 1 1 d . . . . .
H00Y H 0.103101 0.147925 0.441563 0.050 Uiso 1 1 calc R U . . .
C00Z C 0.20125(15) 0.2299(3) 0.36430(9) 0.0460(6) Uani 1 1 d . . . . .
H00Z H 0.182166 0.167384 0.338523 0.055 Uiso 1 1 calc R U . . .
C010 C 0.14692(15) -0.1861(3) 0.63194(10) 0.0480(6) Uani 1 1 d . . . . .
H010 H 0.129259 -0.275536 0.620387 0.058 Uiso 1 1 calc R U . . .
C011 C 0.25405(16) 0.3199(3) 0.35917(10) 0.0492(6) Uani 1 1 d . . . . .
H011 H 0.272322 0.315805 0.330739 0.059 Uiso 1 1 calc R U . . .
C012 C 0.35991(13) 0.5027(3) 0.49916(11) 0.0485(6) Uani 1 1 d . . . . .
H01A H 0.365905 0.405916 0.511284 0.073 Uiso 1 1 calc R U . . .
H01B H 0.375073 0.568222 0.526276 0.073 Uiso 1 1 calc R U . . .
H01C H 0.387402 0.517253 0.474667 0.073 Uiso 1 1 calc R U . . .
C013 C 0.20141(16) 0.0755(3) 0.66632(9) 0.0490(6) Uani 1 1 d . . . . .
C014 C 0.05903(13) 0.2344(3) 0.60377(10) 0.0478(6) Uani 1 1 d . . . . .
H01D H 0.034224 0.146177 0.594498 0.072 Uiso 1 1 calc R U . . .
H01E H 0.026681 0.313310 0.597212 0.072 Uiso 1 1 calc R U . . .
H01F H 0.080798 0.232139 0.638569 0.072 Uiso 1 1 calc R U . . .
C015 C 0.51672(15) -0.2638(3) 0.56228(10) 0.0518(6) Uani 1 1 d . . . . .
H01G H 0.528384 -0.195893 0.589013 0.078 Uiso 1 1 calc R U . . .
H01H H 0.559041 -0.299269 0.554238 0.078 Uiso 1 1 calc R U . . .
H01I H 0.491088 -0.342321 0.572238 0.078 Uiso 1 1 calc R U . . .
C016 C 0.27515(17) 0.6765(3) 0.45417(13) 0.0537(7) Uani 1 1 d . . . . .
H01J H 0.305581 0.688476 0.431447 0.081 Uiso 1 1 calc R U . . .
H01K H 0.286613 0.746638 0.480225 0.081 Uiso 1 1 calc R U . . .
H01L H 0.227258 0.689066 0.436705 0.081 Uiso 1 1 calc R U . . .
C017 C 0.14486(16) -0.0236(3) 0.41349(13) 0.0578(7) Uani 1 1 d . . . . .
H01M H 0.108642 -0.087826 0.418595 0.087 Uiso 1 1 calc R U . . .
H01N H 0.184887 -0.032135 0.440706 0.087 Uiso 1 1 calc R U . . .
H01O H 0.158215 -0.047726 0.382995 0.087 Uiso 1 1 calc R U . . .
C018 C 0.05585(16) 0.1443(3) 0.36821(11) 0.0580(7) Uani 1 1 d . . . . .
H01P H 0.068803 0.119304 0.337654 0.087 Uiso 1 1 calc R U . . .
H01Q H 0.040190 0.242202 0.366624 0.087 Uiso 1 1 calc R U . . .
H01R H 0.018661 0.082497 0.373186 0.087 Uiso 1 1 calc R U . . .
C019 C 0.23288(18) 0.2138(3) 0.68699(10) 0.0562(7) Uani 1 1 d . . . . .
H019 H 0.228986 0.281231 0.659250 0.067 Uiso 1 1 calc R U . . .
C2 C 0.53042(16) 0.1330(3) 0.66555(10) 0.0520(7) Uani 1 1 d . . . . .
C01B C 0.17345(19) -0.1670(3) 0.68117(12) 0.0608(8) Uani 1 1 d . . . . .
H01S H 0.172517 -0.241745 0.703404 0.073 Uiso 1 1 calc R U . . .
C01C C 0.38722(19) 0.8215(3) 0.69709(11) 0.0574(8) Uani 1 1 d . . . . .
H01T H 0.340973 0.833962 0.676688 0.086 Uiso 1 1 calc R U . . .
H01U H 0.415120 0.904696 0.694388 0.086 Uiso 1 1 calc R U . . .
H01V H 0.384116 0.808896 0.731110 0.086 Uiso 1 1 calc R U . . .
C01D C 0.20151(19) -0.0377(3) 0.69798(11) 0.0627(8) Uani 1 1 d . . . . .
H01W H 0.221169 -0.026041 0.731709 0.075 Uiso 1 1 calc R U . . .
C01E C 0.16363(18) -0.2143(3) 0.52790(12) 0.0603(7) Uani 1 1 d . . . . .
H01X H 0.211869 -0.184776 0.536862 0.090 Uiso 1 1 calc R U . . .
H01Y H 0.149484 -0.223429 0.492406 0.090 Uiso 1 1 calc R U . . .
H H 0.158381 -0.305108 0.543138 0.090 Uiso 1 1 calc R U . . .
C1 C 0.59425(16) 0.3369(3) 0.64757(15) 0.0627(8) Uani 1 1 d . U . . .
C01G C 0.19452(19) 0.2779(4) 0.72347(11) 0.0627(8) Uani 1 1 d . . . . .
H01Z H 0.145815 0.289319 0.707799 0.094 Uiso 1 1 calc R U . . .
HA H 0.214422 0.369811 0.734209 0.094 Uiso 1 1 calc R U . . .
HB H 0.198845 0.215469 0.751691 0.094 Uiso 1 1 calc R U . . .
C01H C 0.30844(19) 0.1966(4) 0.71001(14) 0.0696(9) Uani 1 1 d . . . . .
H01 H 0.313756 0.135045 0.738526 0.104 Uiso 1 1 calc R U . . .
HC H 0.328567 0.288785 0.720131 0.104 Uiso 1 1 calc R U . . .
HD H 0.331980 0.154883 0.686308 0.104 Uiso 1 1 calc R U . . .
C01I C 0.49241(18) 0.6763(4) 0.70349(14) 0.0698(10) Uani 1 1 d . . . . .
H1 H 0.496686 0.607948 0.730064 0.105 Uiso 1 1 calc R U . . .
HE H 0.512896 0.765836 0.716459 0.105 Uiso 1 1 calc R U . . .
HF H 0.516366 0.640772 0.679032 0.105 Uiso 1 1 calc R U . . .
C01J C 0.6724(7) 0.0558(12) 0.7258(3) 0.070(3) Uani 0.660(13) 1 d D U P A 1
H3 H 0.655914 0.030660 0.753843 0.083 Uiso 0.660(13) 1 calc R U P A 1
C01K C 0.6935(7) 0.0544(16) 0.6492(4) 0.069(4) Uani 0.660(13) 1 d D U P A 1
H4 H 0.693929 0.026701 0.616848 0.083 Uiso 0.660(13) 1 calc R U P A 1
C01L C 0.04382(19) -0.1542(4) 0.53385(15) 0.0747(10) Uani 1 1 d . . . . .
H2 H 0.040559 -0.245666 0.549184 0.112 Uiso 1 1 calc R U . . .
HG H 0.027430 -0.162771 0.498479 0.112 Uiso 1 1 calc R U . . .
HH H 0.015461 -0.085481 0.546452 0.112 Uiso 1 1 calc R U . . .
C01M C 0.6641(4) -0.0213(8) 0.6821(3) 0.066(2) Uani 0.660(13) 1 d D U P A 1
H5 H 0.642192 -0.110132 0.675991 0.079 Uiso 0.660(13) 1 calc R U P A 1
C01N C 0.7224(4) 0.1784(11) 0.6721(4) 0.072(2) Uani 0.660(13) 1 d D U P A 1
H6 H 0.745845 0.248954 0.658218 0.086 Uiso 0.660(13) 1 calc R U P A 1
C01O C 0.7102(4) 0.1787(8) 0.7195(3) 0.076(2) Uani 0.660(13) 1 d D U P A 1
H7 H 0.724845 0.249369 0.743395 0.091 Uiso 0.660(13) 1 calc R U P A 1
O3 O 0.0126(4) 0.5180(7) 0.3335(2) 0.1031(19) Uani 0.5 1 d D U P . .
C3 C 0.0779(6) 0.5883(14) 0.3344(3) 0.127(3) Uani 0.5 1 d D U P . .
H3A H 0.073480 0.690412 0.339684 0.152 Uiso 0.5 1 calc R U P . .
H3B H 0.114038 0.550435 0.361259 0.152 Uiso 0.5 1 calc R U P . .
C4 C 0.0960(6) 0.5642(13) 0.2890(4) 0.137(4) Uani 0.5 1 d D U P . .
H4B H 0.143629 0.528170 0.294253 0.164 Uiso 0.5 1 calc R U P . .
H4A H 0.092918 0.652734 0.270158 0.164 Uiso 0.5 1 calc R U P . .
C5 C 0.0472(5) 0.4597(13) 0.2625(3) 0.119(4) Uani 0.5 1 d D U P . .
H5A H 0.066573 0.363661 0.267463 0.143 Uiso 0.5 1 calc R U P . .
H5B H 0.035494 0.480506 0.227135 0.143 Uiso 0.5 1 calc R U P . .
C6 C -0.0144(5) 0.4741(13) 0.2840(3) 0.120(3) Uani 0.5 1 d D U P . .
H6A H -0.046523 0.545196 0.266135 0.144 Uiso 0.5 1 calc R U P . .
H6B H -0.038826 0.383216 0.283126 0.144 Uiso 0.5 1 calc R U P . .
C01P C 0.7219(5) 0.1545(14) 0.6943(5) 0.049(3) Uani 0.340(13) 1 d D U P A 2
H8 H 0.749742 0.235866 0.702338 0.059 Uiso 0.340(13) 1 calc R U P A 2
C9 C 0.7058(11) 0.089(2) 0.6493(8) 0.051(4) Uani 0.340(13) 1 d D U P A 2
H9 H 0.721844 0.117227 0.621333 0.062 Uiso 0.340(13) 1 calc R U P A 2
C10 C 0.6617(6) -0.0248(12) 0.6516(5) 0.056(3) Uani 0.340(13) 1 d D U P A 2
H10 H 0.642280 -0.086347 0.625591 0.067 Uiso 0.340(13) 1 calc R U P A 2
C7 C 0.6519(8) -0.0308(17) 0.6994(7) 0.067(4) Uani 0.340(13) 1 d D U P A 2
H7A H 0.624289 -0.097557 0.711363 0.081 Uiso 0.340(13) 1 calc R U P A 2
C8 C 0.6894(12) 0.078(2) 0.7265(6) 0.061(5) Uani 0.340(13) 1 d D U P A 2
H8A H 0.692657 0.097001 0.760054 0.073 Uiso 0.340(13) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C2 1.720(3) . ?
Fe1 C1 1.707(3) . ?
Fe1 C01J 2.070(9) . ?
Fe1 C01K 2.071(13) . ?
Fe1 C01M 2.062(7) . ?
Fe1 C01N 2.109(8) . ?
Fe1 C01O 2.108(5) . ?
Fe1 C01P 2.090(10) . ?
Fe1 C9 2.13(2) . ?
Fe1 C10 2.170(10) . ?
Fe1 C7 2.162(15) . ?
Fe1 C8 2.14(2) . ?
Mg1 N3 2.031(2) . ?
Mg1 N1 2.076(2) . ?
Mg1 N4 2.046(2) . ?
Mg1 N2 2.096(2) . ?
N3 C00A 1.320(3) . ?
N3 C00E 1.445(3) . ?
N1 C00B 1.355(3) . ?
N1 C00L 1.349(3) . ?
N4 C00D 1.336(3) . ?
N4 C00R 1.432(3) . ?
N2 C00I 1.358(3) . ?
N2 C00O 1.350(3) . ?
N007 C00H 1.347(3) . ?
N007 C00X 1.456(3) . ?
N007 C015 1.460(3) . ?
N008 C00M 1.351(3) . ?
N008 C01C 1.460(4) . ?
N008 C01I 1.473(4) . ?
O2 C2 1.190(4) . ?
C00A C00G 1.415(3) . ?
C00A C00U 1.510(3) . ?
C00B H00B 0.9500 . ?
C00B C00C 1.365(3) . ?
C00C H00C 0.9500 . ?
C00C C00H 1.411(3) . ?
C00D C00G 1.411(3) . ?
C00D C014 1.515(3) . ?
C00E C00F 1.402(3) . ?
C00E C00J 1.405(3) . ?
C00F C00K 1.515(3) . ?
C00F C00T 1.393(3) . ?
C00H C00P 1.412(3) . ?
C00I H00I 0.9500 . ?
C00I C00W 1.365(3) . ?
C00J C00Y 1.530(3) . ?
C00J C00Z 1.396(3) . ?
C00K H00K 1.0000 . ?
C00K C012 1.519(3) . ?
C00K C016 1.533(3) . ?
C00L H00L 0.9500 . ?
C00L C00P 1.372(3) . ?
C00M C00S 1.418(4) . ?
C00M C00W 1.409(3) . ?
C00N C00R 1.407(3) . ?
C00N C00V 1.511(3) . ?
C00N C010 1.388(4) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.370(4) . ?
C00P H00P 0.9500 . ?
O1 C1 1.179(4) . ?
C00R C013 1.411(3) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C011 1.376(4) . ?
C00U H00A 0.9800 . ?
C00U H00D 0.9800 . ?
C00U H00E 0.9800 . ?
C00V H00V 1.0000 . ?
C00V C01E 1.522(4) . ?
C00V C01L 1.532(4) . ?
C00W H00W 0.9500 . ?
C00X H00F 0.9800 . ?
C00X H00G 0.9800 . ?
C00X H00H 0.9800 . ?
C00Y H00Y 1.0000 . ?
C00Y C017 1.525(4) . ?
C00Y C018 1.531(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.389(4) . ?
C010 H010 0.9500 . ?
C010 C01B 1.381(4) . ?
C011 H011 0.9500 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 C019 1.517(4) . ?
C013 C01D 1.397(4) . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C015 H01G 0.9800 . ?
C015 H01H 0.9800 . ?
C015 H01I 0.9800 . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C016 H01L 0.9800 . ?
C017 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C017 H01O 0.9800 . ?
C018 H01P 0.9800 . ?
C018 H01Q 0.9800 . ?
C018 H01R 0.9800 . ?
C019 H019 1.0000 . ?
C019 C01G 1.535(4) . ?
C019 C01H 1.512(5) . ?
C01B H01S 0.9500 . ?
C01B C01D 1.390(4) . ?
C01C H01T 0.9800 . ?
C01C H01U 0.9800 . ?
C01C H01V 0.9800 . ?
C01D H01W 0.9500 . ?
C01E H01X 0.9800 . ?
C01E H01Y 0.9800 . ?
C01E H 0.9800 . ?
C01G H01Z 0.9800 . ?
C01G HA 0.9800 . ?
C01G HB 0.9800 . ?
C01H H01 0.9800 . ?
C01H HC 0.9800 . ?
C01H HD 0.9800 . ?
C01I H1 0.9800 . ?
C01I HE 0.9800 . ?
C01I HF 0.9800 . ?
C01J H3 0.9500 . ?
C01J C01M 1.409(10) . ?
C01J C01O 1.424(12) . ?
C01K H4 0.9500 . ?
C01K C01M 1.399(15) . ?
C01K C01N 1.405(16) . ?
C01L H2 0.9800 . ?
C01L HG 0.9800 . ?
C01L HH 0.9800 . ?
C01M H5 0.9500 . ?
C01N H6 0.9500 . ?
C01N C01O 1.406(11) . ?
C01O H7 0.9500 . ?
O3 C3 1.459(10) . ?
O3 C6 1.439(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.419(10) . ?
C4 H4B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 C5 1.473(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.490(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C01P H8 0.9500 . ?
C01P C9 1.38(2) . ?
C01P C8 1.424(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.41(2) . ?
C10 H10 0.9500 . ?
C10 C7 1.402(16) . ?
C7 H7A 0.9500 . ?
C7 C8 1.400(16) . ?
C8 H8A 0.9500 . ?

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
C2 Fe1 C01J 106.8(4) . . ?
C2 Fe1 C01K 131.9(4) . . ?
C2 Fe1 C01M 104.0(3) . . ?
C2 Fe1 C01N 170.0(3) . . ?
C2 Fe1 C01O 139.8(3) . . ?
C2 Fe1 C01P 156.2(4) . . ?
C2 Fe1 C9 142.5(6) . . ?
C2 Fe1 C10 105.9(4) . . ?
C2 Fe1 C7 94.2(4) . . ?
C2 Fe1 C8 117.1(5) . . ?
C1 Fe1 C2 90.46(14) . . ?
C1 Fe1 C01J 143.9(4) . . ?
C1 Fe1 C01K 123.4(4) . . ?
C1 Fe1 C01M 162.9(3) . . ?
C1 Fe1 C01N 99.1(3) . . ?
C1 Fe1 C01O 108.5(3) . . ?
C1 Fe1 C01P 110.1(4) . . ?
C1 Fe1 C9 114.3(6) . . ?
C1 Fe1 C10 143.6(4) . . ?
C1 Fe1 C7 174.1(5) . . ?
C1 Fe1 C8 136.2(6) . . ?
C01J Fe1 C01K 67.0(4) . . ?
C01J Fe1 C01N 66.8(4) . . ?
C01J Fe1 C01O 39.8(3) . . ?
C01K Fe1 C01N 39.3(4) . . ?
C01K Fe1 C01O 65.6(4) . . ?
C01M Fe1 C01J 39.9(3) . . ?
C01M Fe1 C01K 39.6(4) . . ?
C01M Fe1 C01N 66.1(4) . . ?
C01M Fe1 C01O 65.9(3) . . ?
C01O Fe1 C01N 39.0(3) . . ?
C01P Fe1 C9 38.2(6) . . ?
C01P Fe1 C10 64.4(4) . . ?
C01P Fe1 C7 64.6(5) . . ?
C01P Fe1 C8 39.4(5) . . ?
C9 Fe1 C10 38.2(6) . . ?
C9 Fe1 C7 63.6(7) . . ?
C9 Fe1 C8 64.2(8) . . ?
C7 Fe1 C10 37.8(5) . . ?
C8 Fe1 C10 63.9(6) . . ?
C8 Fe1 C7 38.0(5) . . ?
N3 Mg1 N1 114.87(8) . . ?
N3 Mg1 N4 95.26(8) . . ?
N3 Mg1 N2 113.23(8) . . ?
N1 Mg1 N2 105.02(8) . . ?
N4 Mg1 N1 121.35(8) . . ?
N4 Mg1 N2 107.10(8) . . ?
C00A N3 Mg1 117.42(15) . . ?
C00A N3 C00E 119.52(18) . . ?
C00E N3 Mg1 122.64(14) . . ?
C00B N1 Mg1 126.17(15) . . ?
C00L N1 Mg1 118.07(15) . . ?
C00L N1 C00B 115.53(19) . . ?
C00D N4 Mg1 116.60(15) . . ?
C00D N4 C00R 118.20(19) . . ?
C00R N4 Mg1 125.08(15) . . ?
C00I N2 Mg1 118.93(15) . . ?
C00O N2 Mg1 126.27(17) . . ?
C00O N2 C00I 114.8(2) . . ?
C00H N007 C00X 122.1(2) . . ?
C00H N007 C015 120.6(2) . . ?
C00X N007 C015 117.2(2) . . ?
C00M N008 C01C 122.8(3) . . ?
C00M N008 C01I 120.2(3) . . ?
C01C N008 C01I 115.8(2) . . ?
N3 C00A C00G 123.8(2) . . ?
N3 C00A C00U 119.9(2) . . ?
C00G C00A C00U 116.2(2) . . ?
N1 C00B H00B 117.9 . . ?
N1 C00B C00C 124.3(2) . . ?
C00C C00B H00B 117.9 . . ?
C00B C00C H00C 119.9 . . ?
C00B C00C C00H 120.2(2) . . ?
C00H C00C H00C 119.9 . . ?
N4 C00D C00G 124.3(2) . . ?
N4 C00D C014 120.2(2) . . ?
C00G C00D C014 115.4(2) . . ?
C00F C00E N3 119.6(2) . . ?
C00F C00E C00J 120.5(2) . . ?
C00J C00E N3 119.71(19) . . ?
C00E C00F C00K 122.3(2) . . ?
C00T C00F C00E 119.1(2) . . ?
C00T C00F C00K 118.6(2) . . ?
C00D C00G C00A 129.8(2) . . ?
N007 C00H C00C 122.8(2) . . ?
N007 C00H C00P 121.4(2) . . ?
C00C C00H C00P 115.8(2) . . ?
N2 C00I H00I 117.5 . . ?
N2 C00I C00W 124.9(2) . . ?
C00W C00I H00I 117.5 . . ?
C00E C00J C00Y 122.6(2) . . ?
C00Z C00J C00E 118.5(2) . . ?
C00Z C00J C00Y 118.9(2) . . ?
C00F C00K H00K 108.0 . . ?
C00F C00K C012 112.1(2) . . ?
C00F C00K C016 110.5(2) . . ?
C012 C00K H00K 108.0 . . ?
C012 C00K C016 110.0(2) . . ?
C016 C00K H00K 108.0 . . ?
N1 C00L H00L 117.8 . . ?
N1 C00L C00P 124.5(2) . . ?
C00P C00L H00L 117.8 . . ?
N008 C00M C00S 121.7(2) . . ?
N008 C00M C00W 123.4(2) . . ?
C00W C00M C00S 114.9(2) . . ?
C00R C00N C00V 121.8(2) . . ?
C010 C00N C00R 119.3(2) . . ?
C010 C00N C00V 118.8(2) . . ?
N2 C00O H00O 117.7 . . ?
N2 C00O C00S 124.6(2) . . ?
C00S C00O H00O 117.7 . . ?
C00H C00P H00P 120.1 . . ?
C00L C00P C00H 119.8(2) . . ?
C00L C00P H00P 120.1 . . ?
C00N C00R N4 119.9(2) . . ?
C00N C00R C013 120.4(2) . . ?
C013 C00R N4 119.7(2) . . ?
C00M C00S H00S 119.8 . . ?
C00O C00S C00M 120.4(2) . . ?
C00O C00S H00S 119.8 . . ?
C00F C00T H00T 119.5 . . ?
C011 C00T C00F 121.0(2) . . ?
C011 C00T H00T 119.5 . . ?
C00A C00U H00A 109.5 . . ?
C00A C00U H00D 109.5 . . ?
C00A C00U H00E 109.5 . . ?
H00A C00U H00D 109.5 . . ?
H00A C00U H00E 109.5 . . ?
H00D C00U H00E 109.5 . . ?
C00N C00V H00V 108.2 . . ?
C00N C00V C01E 110.0(2) . . ?
C00N C00V C01L 112.4(3) . . ?
C01E C00V H00V 108.2 . . ?
C01E C00V C01L 109.7(3) . . ?
C01L C00V H00V 108.2 . . ?
C00I C00W C00M 120.4(2) . . ?
C00I C00W H00W 119.8 . . ?
C00M C00W H00W 119.8 . . ?
N007 C00X H00F 109.5 . . ?
N007 C00X H00G 109.5 . . ?
N007 C00X H00H 109.5 . . ?
H00F C00X H00G 109.5 . . ?
H00F C00X H00H 109.5 . . ?
H00G C00X H00H 109.5 . . ?
C00J C00Y H00Y 108.0 . . ?
C00J C00Y C018 111.6(2) . . ?
C017 C00Y C00J 110.2(2) . . ?
C017 C00Y H00Y 108.0 . . ?
C017 C00Y C018 110.8(2) . . ?
C018 C00Y H00Y 108.0 . . ?
C00J C00Z H00Z 119.5 . . ?
C011 C00Z C00J 121.1(2) . . ?
C011 C00Z H00Z 119.5 . . ?
C00N C010 H010 119.5 . . ?
C01B C010 C00N 121.0(2) . . ?
C01B C010 H010 119.5 . . ?
C00T C011 C00Z 119.7(2) . . ?
C00T C011 H011 120.1 . . ?
C00Z C011 H011 120.1 . . ?
C00K C012 H01A 109.5 . . ?
C00K C012 H01B 109.5 . . ?
C00K C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00R C013 C019 123.0(2) . . ?
C01D C013 C00R 118.2(2) . . ?
C01D C013 C019 118.8(2) . . ?
C00D C014 H01D 109.5 . . ?
C00D C014 H01E 109.5 . . ?
C00D C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
N007 C015 H01G 109.5 . . ?
N007 C015 H01H 109.5 . . ?
N007 C015 H01I 109.5 . . ?
H01G C015 H01H 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 109.5 . . ?
C00K C016 H01J 109.5 . . ?
C00K C016 H01K 109.5 . . ?
C00K C016 H01L 109.5 . . ?
H01J C016 H01K 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 109.5 . . ?
C00Y C017 H01M 109.5 . . ?
C00Y C017 H01N 109.5 . . ?
C00Y C017 H01O 109.5 . . ?
H01M C017 H01N 109.5 . . ?
H01M C017 H01O 109.5 . . ?
H01N C017 H01O 109.5 . . ?
C00Y C018 H01P 109.5 . . ?
C00Y C018 H01Q 109.5 . . ?
C00Y C018 H01R 109.5 . . ?
H01P C018 H01Q 109.5 . . ?
H01P C018 H01R 109.5 . . ?
H01Q C018 H01R 109.5 . . ?
C013 C019 H019 107.6 . . ?
C013 C019 C01G 112.1(3) . . ?
C01G C019 H019 107.6 . . ?
C01H C019 C013 111.1(3) . . ?
C01H C019 H019 107.6 . . ?
C01H C019 C01G 110.6(3) . . ?
O2 C2 Fe1 178.4(3) . . ?
C010 C01B H01S 120.2 . . ?
C010 C01B C01D 119.6(3) . . ?
C01D C01B H01S 120.2 . . ?
N008 C01C H01T 109.5 . . ?
N008 C01C H01U 109.5 . . ?
N008 C01C H01V 109.5 . . ?
H01T C01C H01U 109.5 . . ?
H01T C01C H01V 109.5 . . ?
H01U C01C H01V 109.5 . . ?
C013 C01D H01W 119.3 . . ?
C01B C01D C013 121.4(3) . . ?
C01B C01D H01W 119.3 . . ?
C00V C01E H01X 109.5 . . ?
C00V C01E H01Y 109.5 . . ?
C00V C01E H 109.5 . . ?
H01X C01E H01Y 109.5 . . ?
H01X C01E H 109.5 . . ?
H01Y C01E H 109.5 . . ?
O1 C1 Fe1 178.2(4) . . ?
C019 C01G H01Z 109.5 . . ?
C019 C01G HA 109.5 . . ?
C019 C01G HB 109.5 . . ?
H01Z C01G HA 109.5 . . ?
H01Z C01G HB 109.5 . . ?
HA C01G HB 109.5 . . ?
C019 C01H H01 109.5 . . ?
C019 C01H HC 109.5 . . ?
C019 C01H HD 109.5 . . ?
H01 C01H HC 109.5 . . ?
H01 C01H HD 109.5 . . ?
HC C01H HD 109.5 . . ?
N008 C01I H1 109.5 . . ?
N008 C01I HE 109.5 . . ?
N008 C01I HF 109.5 . . ?
H1 C01I HE 109.5 . . ?
H1 C01I HF 109.5 . . ?
HE C01I HF 109.5 . . ?
Fe1 C01J H3 123.6 . . ?
C01M C01J Fe1 69.8(4) . . ?
C01M C01J H3 126.8 . . ?
C01M C01J C01O 106.4(8) . . ?
C01O C01J Fe1 71.5(4) . . ?
C01O C01J H3 126.8 . . ?
Fe1 C01K H4 124.1 . . ?
C01M C01K Fe1 69.9(6) . . ?
C01M C01K H4 125.7 . . ?
C01M C01K C01N 108.5(9) . . ?
C01N C01K Fe1 71.8(6) . . ?
C01N C01K H4 125.7 . . ?
C00V C01L H2 109.5 . . ?
C00V C01L HG 109.5 . . ?
C00V C01L HH 109.5 . . ?
H2 C01L HG 109.5 . . ?
H2 C01L HH 109.5 . . ?
HG C01L HH 109.5 . . ?
Fe1 C01M H5 125.1 . . ?
C01J C01M Fe1 70.4(5) . . ?
C01J C01M H5 125.6 . . ?
C01K C01M Fe1 70.6(6) . . ?
C01K C01M C01J 108.9(8) . . ?
C01K C01M H5 125.6 . . ?
Fe1 C01N H6 125.9 . . ?
C01K C01N Fe1 68.9(7) . . ?
C01K C01N H6 126.3 . . ?
C01K C01N C01O 107.3(9) . . ?
C01O C01N Fe1 70.5(4) . . ?
C01O C01N H6 126.3 . . ?
Fe1 C01O H7 126.8 . . ?
C01J C01O Fe1 68.6(5) . . ?
C01J C01O H7 125.6 . . ?
C01N C01O Fe1 70.6(4) . . ?
C01N C01O C01J 108.8(7) . . ?
C01N C01O H7 125.6 . . ?
C6 O3 C3 106.9(7) . . ?
O3 C3 H3A 110.1 . . ?
O3 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 O3 108.2(9) . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
C3 C4 H4B 110.3 . . ?
C3 C4 H4A 110.3 . . ?
C3 C4 C5 107.2(8) . . ?
H4B C4 H4A 108.5 . . ?
C5 C4 H4B 110.3 . . ?
C5 C4 H4A 110.3 . . ?
C4 C5 H5A 110.9 . . ?
C4 C5 H5B 110.9 . . ?
C4 C5 C6 104.1(8) . . ?
H5A C5 H5B 109.0 . . ?
C6 C5 H5A 110.9 . . ?
C6 C5 H5B 110.9 . . ?
O3 C6 C5 104.8(7) . . ?
O3 C6 H6A 110.8 . . ?
O3 C6 H6B 110.8 . . ?
C5 C6 H6A 110.8 . . ?
C5 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
Fe1 C01P H8 121.2 . . ?
C9 C01P Fe1 72.4(10) . . ?
C9 C01P H8 126.1 . . ?
C9 C01P C8 107.9(13) . . ?
C8 C01P Fe1 72.1(10) . . ?
C8 C01P H8 126.1 . . ?
Fe1 C9 H9 124.3 . . ?
C01P C9 Fe1 69.3(9) . . ?
C01P C9 H9 125.5 . . ?
C01P C9 C10 109.0(16) . . ?
C10 C9 Fe1 72.5(10) . . ?
C10 C9 H9 125.5 . . ?
Fe1 C10 H10 125.0 . . ?
C9 C10 Fe1 69.4(11) . . ?
C9 C10 H10 126.4 . . ?
C7 C10 Fe1 70.8(8) . . ?
C7 C10 C9 107.2(13) . . ?
C7 C10 H10 126.4 . . ?
Fe1 C7 H7A 124.6 . . ?
C10 C7 Fe1 71.4(8) . . ?
C10 C7 H7A 125.6 . . ?
C8 C7 Fe1 70.0(11) . . ?
C8 C7 C10 108.8(12) . . ?
C8 C7 H7A 125.6 . . ?
Fe1 C8 H8A 124.6 . . ?
C01P C8 Fe1 68.6(9) . . ?
C01P C8 H8A 126.4 . . ?
C7 C8 Fe1 72.0(10) . . ?
C7 C8 C01P 107.1(12) . . ?
C7 C8 H8A 126.4 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C01J C01M C01K 60.3(8) . . . . ?
Fe1 C01J C01O C01N -59.3(5) . . . . ?
Fe1 C01K C01M C01J -60.2(7) . . . . ?
Fe1 C01K C01N C01O 60.3(6) . . . . ?
Fe1 C01N C01O C01J 58.1(6) . . . . ?
Fe1 C01P C9 C10 -61.9(14) . . . . ?
Fe1 C01P C8 C7 62.1(14) . . . . ?
Fe1 C9 C10 C7 -61.1(11) . . . . ?
Fe1 C10 C7 C8 -60.3(14) . . . . ?
Fe1 C7 C8 C01P -59.9(13) . . . . ?
Mg1 N3 C00A C00G -16.8(3) . . . . ?
Mg1 N3 C00A C00U 164.84(16) . . . . ?
Mg1 N3 C00E C00F -71.8(2) . . . . ?
Mg1 N3 C00E C00J 103.5(2) . . . . ?
Mg1 N1 C00B C00C 174.31(17) . . . . ?
Mg1 N1 C00L C00P -174.3(2) . . . . ?
Mg1 N4 C00D C00G 12.3(3) . . . . ?
Mg1 N4 C00D C014 -169.04(17) . . . . ?
Mg1 N4 C00R C00N -94.6(2) . . . . ?
Mg1 N4 C00R C013 84.6(3) . . . . ?
Mg1 N2 C00I C00W -177.52(19) . . . . ?
Mg1 N2 C00O C00S 178.3(2) . . . . ?
N3 C00A C00G C00D -15.2(4) . . . . ?
N3 C00E C00F C00K -8.9(3) . . . . ?
N3 C00E C00F C00T 171.9(2) . . . . ?
N3 C00E C00J C00Y 7.1(3) . . . . ?
N3 C00E C00J C00Z -172.4(2) . . . . ?
N1 C00B C00C C00H -0.8(3) . . . . ?
N1 C00L C00P C00H -0.2(4) . . . . ?
N4 C00D C00G C00A 17.8(4) . . . . ?
N4 C00R C013 C019 -1.5(4) . . . . ?
N4 C00R C013 C01D 178.5(3) . . . . ?
N2 C00I C00W C00M -0.2(4) . . . . ?
N2 C00O C00S C00M -1.5(4) . . . . ?
N007 C00H C00P C00L 178.2(2) . . . . ?
N008 C00M C00S C00O -177.2(2) . . . . ?
N008 C00M C00W C00I 178.0(2) . . . . ?
C00A N3 C00E C00F 100.5(2) . . . . ?
C00A N3 C00E C00J -84.2(2) . . . . ?
C00B N1 C00L C00P 0.5(4) . . . . ?
C00B C00C C00H N007 -177.7(2) . . . . ?
C00B C00C C00H C00P 1.1(3) . . . . ?
C00C C00H C00P C00L -0.7(3) . . . . ?
C00D N4 C00R C00N 89.7(3) . . . . ?
C00D N4 C00R C013 -91.1(3) . . . . ?
C00E N3 C00A C00G 170.5(2) . . . . ?
C00E N3 C00A C00U -7.9(3) . . . . ?
C00E C00F C00K C012 113.9(2) . . . . ?
C00E C00F C00K C016 -123.0(2) . . . . ?
C00E C00F C00T C011 0.7(4) . . . . ?
C00E C00J C00Y C017 -111.6(3) . . . . ?
C00E C00J C00Y C018 124.9(3) . . . . ?
C00E C00J C00Z C011 0.2(4) . . . . ?
C00F C00E C00J C00Y -177.6(2) . . . . ?
C00F C00E C00J C00Z 3.0(3) . . . . ?
C00F C00T C011 C00Z 2.4(4) . . . . ?
C00I N2 C00O C00S -0.1(4) . . . . ?
C00J C00E C00F C00K 175.7(2) . . . . ?
C00J C00E C00F C00T -3.5(3) . . . . ?
C00J C00Z C011 C00T -2.9(4) . . . . ?
C00K C00F C00T C011 -178.5(2) . . . . ?
C00L N1 C00B C00C 0.0(3) . . . . ?
C00N C00R C013 C019 177.7(3) . . . . ?
C00N C00R C013 C01D -2.3(4) . . . . ?
C00N C010 C01B C01D -2.2(5) . . . . ?
C00O N2 C00I C00W 1.0(3) . . . . ?
C00R N4 C00D C00G -171.6(2) . . . . ?
C00R N4 C00D C014 7.1(3) . . . . ?
C00R C00N C00V C01E 115.4(3) . . . . ?
C00R C00N C00V C01L -122.0(3) . . . . ?
C00R C00N C010 C01B 0.0(4) . . . . ?
C00R C013 C019 C01G 117.1(3) . . . . ?
C00R C013 C019 C01H -118.6(3) . . . . ?
C00R C013 C01D C01B 0.0(5) . . . . ?
C00S C00M C00W C00I -1.4(3) . . . . ?
C00T C00F C00K C012 -66.9(3) . . . . ?
C00T C00F C00K C016 56.2(3) . . . . ?
C00U C00A C00G C00D 163.2(2) . . . . ?
C00V C00N C00R N4 4.1(3) . . . . ?
C00V C00N C00R C013 -175.1(2) . . . . ?
C00V C00N C010 C01B 177.5(3) . . . . ?
C00W C00M C00S C00O 2.1(4) . . . . ?
C00X N007 C00H C00C -10.5(4) . . . . ?
C00X N007 C00H C00P 170.8(2) . . . . ?
C00Y C00J C00Z C011 -179.2(2) . . . . ?
C00Z C00J C00Y C017 67.9(3) . . . . ?
C00Z C00J C00Y C018 -55.7(3) . . . . ?
C010 C00N C00R N4 -178.5(2) . . . . ?
C010 C00N C00R C013 2.3(4) . . . . ?
C010 C00N C00V C01E -62.0(3) . . . . ?
C010 C00N C00V C01L 60.6(3) . . . . ?
C010 C01B C01D C013 2.2(6) . . . . ?
C014 C00D C00G C00A -160.9(2) . . . . ?
C015 N007 C00H C00C 173.9(2) . . . . ?
C015 N007 C00H C00P -4.8(4) . . . . ?
C019 C013 C01D C01B -180.0(3) . . . . ?
C01C N008 C00M C00S -172.3(2) . . . . ?
C01C N008 C00M C00W 8.4(4) . . . . ?
C01D C013 C019 C01G -62.9(4) . . . . ?
C01D C013 C019 C01H 61.4(4) . . . . ?
C01I N008 C00M C00S -5.6(4) . . . . ?
C01I N008 C00M C00W 175.1(3) . . . . ?
C01K C01N C01O Fe1 -59.3(7) . . . . ?
C01K C01N C01O C01J -1.2(10) . . . . ?
C01M C01J C01O Fe1 61.4(6) . . . . ?
C01M C01J C01O C01N 2.1(10) . . . . ?
C01M C01K C01N Fe1 -60.5(8) . . . . ?
C01M C01K C01N C01O -0.3(12) . . . . ?
C01N C01K C01M Fe1 61.8(8) . . . . ?
C01N C01K C01M C01J 1.6(13) . . . . ?
C01O C01J C01M Fe1 -62.6(6) . . . . ?
C01O C01J C01M C01K -2.3(11) . . . . ?
O3 C3 C4 C5 -8.8(14) . . . . ?
C3 O3 C6 C5 25.1(11) . . . . ?
C3 C4 C5 C6 23.9(13) . . . . ?
C4 C5 C6 O3 -30.1(11) . . . . ?
C6 O3 C3 C4 -10.5(12) . . . . ?
C01P C9 C10 Fe1 60.0(14) . . . . ?
C01P C9 C10 C7 -1(2) . . . . ?
C9 C01P C8 Fe1 -64.1(13) . . . . ?
C9 C01P C8 C7 -2(2) . . . . ?
C9 C10 C7 Fe1 60.1(13) . . . . ?
C9 C10 C7 C8 0(2) . . . . ?
C10 C7 C8 Fe1 61.2(12) . . . . ?
C10 C7 C8 C01P 1(2) . . . . ?
C8 C01P C9 Fe1 63.8(13) . . . . ?
C8 C01P C9 C10 2(2) . . . . ?

_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 1.667
_oxdiff_exptl_absorpt_empirical_full_min 0.707
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fg123c_fdd2
_database_code_depnum_ccdc_archive 'CCDC 2529868'
loop_
_audit_author_name
_audit_author_address
'Franziska Gilch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2026-02-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[(DippBDI)Mg][Cp*Fe(η5-P4CO)]'
_chemical_formula_moiety         'C40 H56 Fe Mg N2 O P4, 0.5[n-hexane]'
_chemical_formula_sum            'C40 H56 Fe Mg N2 O P4'
_chemical_formula_weight         784.90
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H56FeMgN2OP4
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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   55.0043(4)
_cell_length_b                   24.1155(2)
_cell_length_c                   13.47480(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17873.7(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    28073
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.7780
_cell_measurement_theta_min      3.1990
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.472
_exptl_absorpt_coefficient_mu    4.423
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6656
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
26 -1 -6 0.0304
-35 2 0 0.0114
30 -8 1 0.0220
0 0 -9 0.0276
-30 8 -1 0.0316
36 1 0 0.0181
28 1 5 0.0735
-2 15 1 0.0517

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
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
26.4465 -1.3458 -5.8271 -0.4728 -0.6140 0.6320
-35.3666 2.0907 -0.2512 0.6055 0.7924 0.0737
30.3186 -8.1851 0.6364 -0.2296 -0.9659 -0.1201
0.3659 -0.0941 -8.7474 -0.0179 -0.0569 0.9982
-30.3375 8.1901 -0.5572 0.2299 0.9669 0.1111
35.5917 1.1851 0.1828 -0.7580 -0.6493 -0.0616
27.9114 0.7381 5.4404 -0.5768 -0.4903 -0.6534
-2.4866 15.4515 1.2578 -0.6466 0.7535 -0.1192

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -68
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            66638
_diffrn_reflns_point_group_measured_fraction_full 0.846
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.442
_diffrn_reflns_theta_min         3.214
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  61.00   0.50    1.55    --   60.52 -95.00 -60.00   52
  2  ω     26.00  51.00   0.50    1.55    --   60.52 -95.00-180.00   50
  3  ω     72.00 106.00   0.50    1.55    --   60.52  30.00  30.00   68
  4  ω     11.00  36.00   0.50    1.55    --   60.52 -30.00 150.00   50
  5  ω     14.00  40.00   0.50    1.55    --   60.52 -30.00  30.00   52
  6  ω     12.00  40.00   0.50    1.55    --   60.52 -30.00-120.00   56
  7  ω     45.00  78.00   0.50    1.55    --   74.02 -95.00 -30.00   66
  8  ω    -99.00 -31.00   0.50    1.55    --  -75.11 125.00  90.00  136
  9  ω   -124.00 -77.00   0.50    1.55    --  -75.11 -30.00  60.00   94
 10  ω   -118.00 -88.00   0.50    1.55    --  -75.11-125.00 150.00   60
 11  ω   -120.00 -76.00   0.50    1.55    --  -75.11 -30.00 150.00   88
 12  ω   -109.00 -79.00   0.50    1.55    --  -75.11 -30.00 -60.00   60
 13  ω    -69.00 -31.00   0.50    1.55    --  -75.11 125.00 -30.00   76
 14  ω   -103.00 -78.00   0.50    1.55    --  -75.11 125.00 -30.00   50
 15  ω   -119.00 -76.00   0.50    1.55    --  -75.71-125.00  90.00   86
 16  ω    -95.00 -38.00   0.50    1.55    --  -75.71 125.00-180.00  114
 17  ω     55.00  81.00   0.50    1.55    --   78.50 -95.00  60.00   52
 18  ω     39.00  64.00   0.50    1.55    --   78.50 -95.00 -90.00   50
 19  ω     72.00  97.00   0.50    1.55    --   78.50-125.00-150.00   50
 20  ω     45.00  72.00   0.50    1.55    --   78.50 -95.00 -60.00   54
 21  ω     56.00  82.00   0.50    1.55    --   78.50 -95.00  30.00   52
 22  ω    -67.00 -41.00   0.50    1.55    --  -80.00 111.00  -1.27   52
 23  ω    -99.00 -71.00   0.50    1.55    --  -80.00 111.00  -1.27   56
 24  ω    -91.00 -52.00   0.50    1.55    --  -80.00  95.00-138.81   78
 25  ω   -126.00-101.00   0.50    1.55    --  -80.00 -51.00 124.47   50
 26  ω   -118.00 -92.00   0.50    1.55    --  -80.00 -89.00 -14.37   52
 27  ω   -116.00 -90.00   0.50    1.55    --  -80.00 -34.00  59.45   52
 28  ω   -118.00 -92.00   0.50    1.55    --  -80.00 -46.00 148.25   52
 29  ω   -106.00 -81.00   0.50    1.55    --  -80.00 -86.00  69.18   50
 30  ω    -75.00 -47.00   0.50    1.55    --  -80.00  71.00  -7.76   56
 31  ω   -104.00 -79.00   0.50    1.55    --  -80.00 -90.00  17.73   50
 32  ω   -110.00 -85.00   0.50    1.55    --  -80.00 -89.00 169.99   50
 33  ω    -75.00 -49.00   0.50    1.55    --  -80.00 120.00 165.80   52
 34  ω   -106.00 -81.00   0.50    1.55    --  -80.00 -79.00 133.54   50
 35  ω    -83.00 -41.00   0.50    1.55    --  -80.00 114.00 -37.25   84
 36  ω     50.00 103.00   0.50    1.55    --   82.00-116.00 133.12  106
 37  ω     42.00  73.00   0.50    1.55    --   82.00  -4.00  55.77   62
 38  ω     86.00 112.00   0.50    1.55    --   82.00  22.00  47.31   52
 39  ω     47.00  95.00   0.50    1.55    --   82.00  19.00 -40.54   96
 40  ω     81.00 113.00   0.50    1.55    --   82.00-129.00 122.37   64
 41  ω     79.00 106.00   0.50    1.55    --   82.00-131.00 -44.58   54
 42  ω     53.00  85.00   0.50    1.55    --   82.00   3.00-174.82   64
 43  ω     50.00  79.00   0.50    1.55    --   82.00  15.00-112.99   58
 44  ω     73.00 130.00   0.50    1.55    --   82.00  20.00  92.75  114
 45  ω     42.00  68.00   0.50    1.55    --   82.00-129.00 122.37   52
 46  ω     56.00 113.00   0.50    1.55    --   82.00   6.00 -83.77  114
 47  ω     53.00 131.00   0.50    1.55    --   82.00  20.00   9.33  156
 48  ω     55.00 108.00   0.50    1.55    --   82.00-125.00 -10.70  106
 49  ω     48.00  74.00   0.50    1.55    --   82.00-131.00 -44.58   52
 50  ω     57.00 112.00   0.50    1.55    --   82.00-128.00-125.86  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0198024000
_diffrn_orient_matrix_UB_12      -0.0451697000
_diffrn_orient_matrix_UB_13      0.0017018000
_diffrn_orient_matrix_UB_21      -0.0197739000
_diffrn_orient_matrix_UB_22      0.0451601000
_diffrn_orient_matrix_UB_23      0.0051940000
_diffrn_orient_matrix_UB_31      -0.0011895000
_diffrn_orient_matrix_UB_32      0.0013894000
_diffrn_orient_matrix_UB_33      -0.1141811000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.607
_reflns_Friedel_fraction_full    0.679
_reflns_Friedel_fraction_max     0.656
_reflns_number_gt                7035
_reflns_number_total             7690
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.91a 64-bit (release 29-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 2373 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7690
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+39.4221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1155
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00N(H00N), C00P(H00P), C00U(H00U), C00Y(H00Y)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C00G(H00G), C00H(H00H), C00I(H00I), C00W(H00W), C014(H014), C016(H016)
2.c Idealised Me refined as rotating group:
 C00S(H00a,H00b,H00c), C00T(H00d,H00e,H00f), C00X(H00j,H00k,H00l), C010(H01a,
 H01b,H01c), C011(H01d,H01e,H01f), C012(H01g,H01h,H01i), C013(H01j,H01k,H01l),
 C015(H01m,H01n,H01o), C017(H01p,H01q,H01r), C018(H01s,H01t,H01u), C019(H01v,
 H01w,H01x), C01A(H01y,H,Ha), C01B(H01z,Hb,Hc), C01C(H01,Hd,He), C01D(H1,Hf,Hg)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.59281(2) 0.53867(3) 0.51757(6) 0.03724(17) Uani 1 1 d . . . . .
P1 P 0.60742(2) 0.47642(4) 0.63766(9) 0.0376(2) Uani 1 1 d . . . . .
P2 P 0.62940(2) 0.54602(5) 0.60604(10) 0.0424(3) Uani 1 1 d . . . . .
Mg1 Mg 0.58375(2) 0.33246(5) 0.48274(11) 0.0337(3) Uani 1 1 d . . . . .
P4 P 0.61214(2) 0.47892(7) 0.40331(11) 0.0552(3) Uani 1 1 d . . . . .
P3 P 0.63174(2) 0.54934(7) 0.44799(12) 0.0601(4) Uani 1 1 d . . . . .
N2 N 0.55302(6) 0.30473(15) 0.4159(3) 0.0359(8) Uani 1 1 d . . . . .
N1 N 0.58432(7) 0.27602(14) 0.5942(3) 0.0352(7) Uani 1 1 d . . . . .
O1 O 0.58709(6) 0.40673(13) 0.5111(3) 0.0537(9) Uani 1 1 d . . . . .
C2 C 0.55209(8) 0.24937(19) 0.4120(4) 0.0403(9) Uani 1 1 d . . . . .
C00B C 0.59292(8) 0.28416(17) 0.6955(3) 0.0363(9) Uani 1 1 d . . . . .
C00C C 0.53383(7) 0.33584(19) 0.3680(4) 0.0398(10) Uani 1 1 d . . . . .
C00D C 0.51159(8) 0.3437(2) 0.4184(4) 0.0464(11) Uani 1 1 d . . . . .
C4 C 0.57883(8) 0.22535(17) 0.5621(4) 0.0398(9) Uani 1 1 d . . . . .
C3 C 0.56625(9) 0.21445(18) 0.4722(4) 0.0430(10) Uani 1 1 d . . . . .
H3 H 0.567622 0.177398 0.448931 0.052 Uiso 1 1 calc R U . . .
C00G C 0.58520(10) 0.3128(2) 0.8628(4) 0.0499(12) Uani 1 1 d . . . . .
H00G H 0.574251 0.325831 0.912160 0.060 Uiso 1 1 calc R U . . .
C00H C 0.60886(10) 0.3038(2) 0.8873(4) 0.0509(12) Uani 1 1 d . . . . .
H00H H 0.614187 0.310284 0.953310 0.061 Uiso 1 1 calc R U . . .
C00I C 0.62508(10) 0.2854(2) 0.8174(4) 0.0481(11) Uani 1 1 d . . . . .
H00I H 0.641511 0.278922 0.835772 0.058 Uiso 1 1 calc R U . . .
C00J C 0.55819(8) 0.5536(2) 0.5746(5) 0.0487(13) Uani 1 1 d . . . . .
C00K C 0.57664(9) 0.30338(18) 0.7664(4) 0.0450(10) Uani 1 1 d . . . . .
C1 C 0.60214(8) 0.44865(16) 0.5171(4) 0.0419(10) Uani 1 1 d . . . . .
C00M C 0.61775(9) 0.27604(17) 0.7187(4) 0.0407(10) Uani 1 1 d . . . . .
C00N C 0.55015(10) 0.3126(2) 0.7417(4) 0.0566(13) Uani 1 1 d . . . . .
H00N H 0.549282 0.327339 0.672447 0.068 Uiso 1 1 calc R U . . .
C00O C 0.55625(8) 0.53394(19) 0.4764(5) 0.0474(12) Uani 1 1 d . . . . .
C00P C 0.50722(9) 0.3213(2) 0.5213(4) 0.0508(11) Uani 1 1 d . . . . .
H00P H 0.522766 0.304963 0.546233 0.061 Uiso 1 1 calc R U . . .
C00Q C 0.57184(8) 0.60457(19) 0.5731(5) 0.0494(12) Uani 1 1 d . . . . .
C00R C 0.57861(9) 0.61493(19) 0.4738(5) 0.0502(13) Uani 1 1 d . . . . .
C00S C 0.54251(9) 0.4836(2) 0.4428(6) 0.0604(16) Uani 1 1 d . . . . .
H00A H 0.544877 0.453496 0.490712 0.091 Uiso 1 1 calc R U . . .
H00B H 0.548524 0.471906 0.377584 0.091 Uiso 1 1 calc R U . . .
H00C H 0.525164 0.492450 0.438086 0.091 Uiso 1 1 calc R U . . .
C00T C 0.58595(11) 0.17508(19) 0.6221(4) 0.0559(13) Uani 1 1 d . . . . .
H00D H 0.603601 0.169932 0.618624 0.084 Uiso 1 1 calc R U . . .
H00E H 0.577795 0.142212 0.595223 0.084 Uiso 1 1 calc R U . . .
H00F H 0.581070 0.180443 0.691374 0.084 Uiso 1 1 calc R U . . .
C00U C 0.56087(8) 0.3537(2) 0.2165(4) 0.0473(11) Uani 1 1 d . . . . .
H00U H 0.571975 0.329846 0.256932 0.057 Uiso 1 1 calc R U . . .
C00V C 0.56907(8) 0.57198(19) 0.4127(4) 0.0454(11) Uani 1 1 d . . . . .
C00W C 0.51867(9) 0.3915(3) 0.2315(5) 0.0630(16) Uani 1 1 d . . . . .
H00W H 0.521051 0.408605 0.168702 0.076 Uiso 1 1 calc R U . . .
C00X C 0.53758(14) 0.3552(4) 0.8109(6) 0.094(3) Uani 1 1 d . . . . .
H00J H 0.536931 0.340401 0.878567 0.141 Uiso 1 1 calc R U . . .
H00K H 0.521028 0.362317 0.787175 0.141 Uiso 1 1 calc R U . . .
H00L H 0.546843 0.389953 0.810717 0.141 Uiso 1 1 calc R U . . .
C00Y C 0.63626(9) 0.2607(2) 0.6421(4) 0.0483(11) Uani 1 1 d . . . . .
H00Y H 0.627346 0.247959 0.581524 0.058 Uiso 1 1 calc R U . . .
C00Z C 0.53733(8) 0.3599(2) 0.2736(4) 0.0471(11) Uani 1 1 d . . . . .
C010 C 0.53512(12) 0.2211(2) 0.3388(5) 0.0641(15) Uani 1 1 d . . . . .
H01A H 0.518215 0.227866 0.358376 0.096 Uiso 1 1 calc R U . . .
H01B H 0.538281 0.181081 0.338759 0.096 Uiso 1 1 calc R U . . .
H01C H 0.537908 0.236027 0.272181 0.096 Uiso 1 1 calc R U . . .
C011 C 0.65104(11) 0.3123(3) 0.6137(5) 0.0662(16) Uani 1 1 d . . . . .
H01D H 0.639962 0.341959 0.593051 0.099 Uiso 1 1 calc R U . . .
H01E H 0.662055 0.303223 0.558904 0.099 Uiso 1 1 calc R U . . .
H01F H 0.660544 0.324701 0.671107 0.099 Uiso 1 1 calc R U . . .
C012 C 0.57599(11) 0.6422(2) 0.6593(6) 0.0647(16) Uani 1 1 d . . . . .
H01G H 0.565206 0.674464 0.653970 0.097 Uiso 1 1 calc R U . . .
H01H H 0.592947 0.654690 0.659422 0.097 Uiso 1 1 calc R U . . .
H01I H 0.572529 0.622333 0.721105 0.097 Uiso 1 1 calc R U . . .
C013 C 0.54611(10) 0.5267(3) 0.6637(6) 0.0666(17) Uani 1 1 d . . . . .
H01J H 0.528445 0.531204 0.658739 0.100 Uiso 1 1 calc R U . . .
H01K H 0.551937 0.544465 0.724666 0.100 Uiso 1 1 calc R U . . .
H01L H 0.550152 0.487165 0.665203 0.100 Uiso 1 1 calc R U . . .
C014 C 0.49345(9) 0.3743(3) 0.3725(5) 0.0605(14) Uani 1 1 d . . . . .
H014 H 0.478285 0.379102 0.405165 0.073 Uiso 1 1 calc R U . . .
C015 C 0.59158(11) 0.6658(2) 0.4378(6) 0.0683(18) Uani 1 1 d . . . . .
H01M H 0.579642 0.694329 0.420344 0.102 Uiso 1 1 calc R U . . .
H01N H 0.601323 0.656496 0.379260 0.102 Uiso 1 1 calc R U . . .
H01O H 0.602252 0.679782 0.490409 0.102 Uiso 1 1 calc R U . . .
C016 C 0.49696(10) 0.3981(3) 0.2803(5) 0.0708(17) Uani 1 1 d . . . . .
H016 H 0.484285 0.419043 0.250536 0.085 Uiso 1 1 calc R U . . .
C017 C 0.57083(10) 0.5694(2) 0.3026(5) 0.0616(16) Uani 1 1 d . . . . .
H01P H 0.567194 0.531682 0.280141 0.092 Uiso 1 1 calc R U . . .
H01Q H 0.587313 0.579608 0.281933 0.092 Uiso 1 1 calc R U . . .
H01R H 0.559126 0.595326 0.273288 0.092 Uiso 1 1 calc R U . . .
C018 C 0.65305(12) 0.2134(3) 0.6751(5) 0.0687(17) Uani 1 1 d . . . . .
H01S H 0.661911 0.224632 0.734935 0.103 Uiso 1 1 calc R U . . .
H01T H 0.664666 0.205067 0.622007 0.103 Uiso 1 1 calc R U . . .
H01U H 0.643322 0.180340 0.689506 0.103 Uiso 1 1 calc R U . . .
C019 C 0.57313(13) 0.4083(3) 0.2019(7) 0.088(2) Uani 1 1 d . . . . .
H01V H 0.562892 0.432193 0.160432 0.131 Uiso 1 1 calc R U . . .
H01W H 0.588849 0.402622 0.169208 0.131 Uiso 1 1 calc R U . . .
H01X H 0.575709 0.426087 0.266492 0.131 Uiso 1 1 calc R U . . .
C01A C 0.48774(14) 0.2763(4) 0.5233(6) 0.101(3) Uani 1 1 d . . . . .
H01Y H 0.487725 0.258212 0.588350 0.152 Uiso 1 1 calc R U . . .
H H 0.491194 0.248816 0.471637 0.152 Uiso 1 1 calc R U . . .
HA H 0.471781 0.293072 0.511038 0.152 Uiso 1 1 calc R U . . .
C01B C 0.49954(13) 0.3670(3) 0.5920(5) 0.078(2) Uani 1 1 d . . . . .
H01Z H 0.485527 0.386771 0.564260 0.117 Uiso 1 1 calc R U . . .
HB H 0.513043 0.393005 0.601193 0.117 Uiso 1 1 calc R U . . .
HC H 0.495078 0.350772 0.656096 0.117 Uiso 1 1 calc R U . . .
C01C C 0.53586(11) 0.2575(3) 0.7444(5) 0.0742(19) Uani 1 1 d . . . . .
H01 H 0.544082 0.230028 0.702541 0.111 Uiso 1 1 calc R U . . .
HD H 0.519343 0.263653 0.719452 0.111 Uiso 1 1 calc R U . . .
HE H 0.535096 0.243808 0.812774 0.111 Uiso 1 1 calc R U . . .
C01D C 0.55688(12) 0.3252(4) 0.1194(6) 0.094(3) Uani 1 1 d . . . . .
H1 H 0.549960 0.288353 0.131027 0.141 Uiso 1 1 calc R U . . .
HF H 0.572433 0.321543 0.084537 0.141 Uiso 1 1 calc R U . . .
HG H 0.545627 0.347145 0.078860 0.141 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.3489(13) . ?
Fe1 P2 2.3457(13) . ?
Fe1 P4 2.3614(17) . ?
Fe1 P3 2.3517(14) . ?
Fe1 C00J 2.085(5) . ?
Fe1 C1 2.231(4) . ?
Fe1 C00O 2.089(4) . ?
Fe1 C00Q 2.102(5) . ?
Fe1 C00R 2.084(4) . ?
Fe1 C00V 2.085(4) . ?
P1 P2 2.1122(16) . ?
P1 C1 1.781(5) . ?
P2 Mg1 2.7922(19) 4_655 ?
P2 P3 2.135(2) . ?
Mg1 N2 2.028(4) . ?
Mg1 N1 2.028(4) . ?
Mg1 O1 1.841(3) . ?
Mg1 C2 2.820(5) . ?
Mg1 C4 2.809(4) . ?
P4 P3 2.100(2) . ?
P4 C1 1.785(6) . ?
N2 C2 1.337(6) . ?
N2 C00C 1.447(5) . ?
N1 C00B 1.457(6) . ?
N1 C4 1.331(6) . ?
O1 C1 1.309(5) . ?
C2 C3 1.405(7) . ?
C2 C010 1.520(7) . ?
C00B C00K 1.390(7) . ?
C00B C00M 1.415(7) . ?
C00C C00D 1.412(6) . ?
C00C C00Z 1.411(7) . ?
C00D C00P 1.508(7) . ?
C00D C014 1.387(7) . ?
C4 C3 1.420(7) . ?
C4 C00T 1.509(6) . ?
C3 H3 0.9500 . ?
C00G H00G 0.9500 . ?
C00G C00H 1.360(8) . ?
C00G C00K 1.401(7) . ?
C00H H00H 0.9500 . ?
C00H C00I 1.371(8) . ?
C00I H00I 0.9500 . ?
C00I C00M 1.407(7) . ?
C00J C00O 1.410(8) . ?
C00J C00Q 1.440(7) . ?
C00J C013 1.517(8) . ?
C00K C00N 1.511(7) . ?
C00M C00Y 1.497(7) . ?
C00N H00N 1.0000 . ?
C00N C00X 1.551(9) . ?
C00N C01C 1.544(9) . ?
C00O C00S 1.500(7) . ?
C00O C00V 1.440(7) . ?
C00P H00P 1.0000 . ?
C00P C01A 1.525(8) . ?
C00P C01B 1.516(8) . ?
C00Q C00R 1.412(8) . ?
C00Q C012 1.492(9) . ?
C00R C00V 1.423(7) . ?
C00R C015 1.499(7) . ?
C00S H00A 0.9800 . ?
C00S H00B 0.9800 . ?
C00S H00C 0.9800 . ?
C00T H00D 0.9800 . ?
C00T H00E 0.9800 . ?
C00T H00F 0.9800 . ?
C00U H00U 1.0000 . ?
C00U C00Z 1.513(6) . ?
C00U C019 1.494(8) . ?
C00U C01D 1.494(8) . ?
C00V C017 1.488(8) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.399(7) . ?
C00W C016 1.373(8) . ?
C00X H00J 0.9800 . ?
C00X H00K 0.9800 . ?
C00X H00L 0.9800 . ?
C00Y H00Y 1.0000 . ?
C00Y C011 1.536(8) . ?
C00Y C018 1.533(7) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 H01G 0.9800 . ?
C012 H01H 0.9800 . ?
C012 H01I 0.9800 . ?
C013 H01J 0.9800 . ?
C013 H01K 0.9800 . ?
C013 H01L 0.9800 . ?
C014 H014 0.9500 . ?
C014 C016 1.381(9) . ?
C015 H01M 0.9800 . ?
C015 H01N 0.9800 . ?
C015 H01O 0.9800 . ?
C016 H016 0.9500 . ?
C017 H01P 0.9800 . ?
C017 H01Q 0.9800 . ?
C017 H01R 0.9800 . ?
C018 H01S 0.9800 . ?
C018 H01T 0.9800 . ?
C018 H01U 0.9800 . ?
C019 H01V 0.9800 . ?
C019 H01W 0.9800 . ?
C019 H01X 0.9800 . ?
C01A H01Y 0.9800 . ?
C01A H 0.9800 . ?
C01A HA 0.9800 . ?
C01B H01Z 0.9800 . ?
C01B HB 0.9800 . ?
C01B HC 0.9800 . ?
C01C H01 0.9800 . ?
C01C HD 0.9800 . ?
C01C HE 0.9800 . ?
C01D H1 0.9800 . ?
C01D HF 0.9800 . ?
C01D HG 0.9800 . ?

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 84.57(5) . . ?
P1 Fe1 P3 91.91(5) . . ?
P2 Fe1 P1 53.48(4) . . ?
P2 Fe1 P4 89.50(5) . . ?
P2 Fe1 P3 54.07(5) . . ?
P3 Fe1 P4 52.92(6) . . ?
C00J Fe1 P1 99.72(15) . . ?
C00J Fe1 P2 125.66(17) . . ?
C00J Fe1 P4 139.21(16) . . ?
C00J Fe1 P3 163.67(14) . . ?
C00J Fe1 C1 112.29(18) . . ?
C00J Fe1 C00O 39.5(2) . . ?
C00J Fe1 C00Q 40.22(19) . . ?
C1 Fe1 P1 45.67(14) . . ?
C1 Fe1 P2 82.97(12) . . ?
C1 Fe1 P4 45.65(15) . . ?
C1 Fe1 P3 84.04(14) . . ?
C00O Fe1 P1 118.50(14) . . ?
C00O Fe1 P2 164.76(17) . . ?
C00O Fe1 P4 103.11(16) . . ?
C00O Fe1 P3 140.95(17) . . ?
C00O Fe1 C1 99.64(17) . . ?
C00O Fe1 C00Q 66.9(2) . . ?
C00Q Fe1 P1 115.19(17) . . ?
C00Q Fe1 P2 103.46(15) . . ?
C00Q Fe1 P4 160.17(17) . . ?
C00Q Fe1 P3 123.99(15) . . ?
C00Q Fe1 C1 149.7(2) . . ?
C00R Fe1 P1 152.56(18) . . ?
C00R Fe1 P2 113.52(14) . . ?
C00R Fe1 P4 121.51(18) . . ?
C00R Fe1 P3 97.58(15) . . ?
C00R Fe1 C00J 67.0(2) . . ?
C00R Fe1 C1 160.8(2) . . ?
C00R Fe1 C00O 67.17(17) . . ?
C00R Fe1 C00Q 39.4(2) . . ?
C00R Fe1 C00V 39.9(2) . . ?
C00V Fe1 P1 158.01(13) . . ?
C00V Fe1 P2 148.50(13) . . ?
C00V Fe1 P4 94.31(16) . . ?
C00V Fe1 P3 104.95(15) . . ?
C00V Fe1 C00J 67.1(2) . . ?
C00V Fe1 C1 121.14(19) . . ?
C00V Fe1 C00O 40.38(19) . . ?
C00V Fe1 C00Q 66.8(2) . . ?
P2 P1 Fe1 63.19(5) . . ?
C1 P1 Fe1 63.66(14) . . ?
C1 P1 P2 102.02(17) . . ?
Fe1 P2 Mg1 163.21(7) . 4_655 ?
P1 P2 Fe1 63.34(5) . . ?
P1 P2 Mg1 122.85(7) . 4_655 ?
P1 P2 P3 105.40(8) . . ?
P3 P2 Fe1 63.11(5) . . ?
P3 P2 Mg1 123.66(7) . 4_655 ?
P2 Mg1 C2 91.03(10) 8_644 . ?
P2 Mg1 C4 90.76(11) 8_644 . ?
N2 Mg1 P2 103.27(12) . 8_644 ?
N2 Mg1 C2 26.03(14) . . ?
N2 Mg1 C4 77.62(15) . . ?
N1 Mg1 P2 103.32(12) . 8_644 ?
N1 Mg1 N2 96.93(16) . . ?
N1 Mg1 C2 77.46(15) . . ?
N1 Mg1 C4 26.10(14) . . ?
O1 Mg1 P2 111.15(14) . 8_644 ?
O1 Mg1 N2 119.76(16) . . ?
O1 Mg1 N1 119.85(18) . . ?
O1 Mg1 C2 145.40(15) . . ?
O1 Mg1 C4 145.63(18) . . ?
C4 Mg1 C2 54.25(14) . . ?
P3 P4 Fe1 63.30(6) . . ?
C1 P4 Fe1 63.31(14) . . ?
C1 P4 P3 104.04(17) . . ?
P2 P3 Fe1 62.82(5) . . ?
P4 P3 Fe1 63.78(5) . . ?
P4 P3 P2 102.98(8) . . ?
C2 N2 Mg1 112.2(3) . . ?
C2 N2 C00C 118.2(4) . . ?
C00C N2 Mg1 129.4(3) . . ?
C00B N1 Mg1 127.5(3) . . ?
C4 N1 Mg1 111.8(3) . . ?
C4 N1 C00B 120.1(4) . . ?
C1 O1 Mg1 145.8(3) . . ?
N2 C2 Mg1 41.7(2) . . ?
N2 C2 C3 123.7(4) . . ?
N2 C2 C010 119.8(4) . . ?
C3 C2 Mg1 83.6(3) . . ?
C3 C2 C010 116.5(4) . . ?
C010 C2 Mg1 156.5(4) . . ?
C00K C00B N1 118.7(4) . . ?
C00K C00B C00M 121.1(4) . . ?
C00M C00B N1 120.1(4) . . ?
C00D C00C N2 119.2(4) . . ?
C00Z C00C N2 121.0(4) . . ?
C00Z C00C C00D 119.8(4) . . ?
C00C C00D C00P 122.2(4) . . ?
C014 C00D C00C 118.7(5) . . ?
C014 C00D C00P 119.1(4) . . ?
N1 C4 Mg1 42.1(2) . . ?
N1 C4 C3 123.9(4) . . ?
N1 C4 C00T 120.3(4) . . ?
C3 C4 Mg1 83.8(3) . . ?
C3 C4 C00T 115.8(4) . . ?
C00T C4 Mg1 156.6(3) . . ?
C2 C3 C4 130.7(4) . . ?
C2 C3 H3 114.7 . . ?
C4 C3 H3 114.7 . . ?
C00H C00G H00G 119.3 . . ?
C00H C00G C00K 121.3(5) . . ?
C00K C00G H00G 119.3 . . ?
C00G C00H H00H 119.7 . . ?
C00G C00H C00I 120.6(5) . . ?
C00I C00H H00H 119.7 . . ?
C00H C00I H00I 119.5 . . ?
C00H C00I C00M 120.9(5) . . ?
C00M C00I H00I 119.5 . . ?
C00O C00J Fe1 70.4(3) . . ?
C00O C00J C00Q 108.3(5) . . ?
C00O C00J C013 124.4(5) . . ?
C00Q C00J Fe1 70.5(3) . . ?
C00Q C00J C013 127.2(6) . . ?
C013 C00J Fe1 128.1(3) . . ?
C00B C00K C00G 118.4(5) . . ?
C00B C00K C00N 121.3(5) . . ?
C00G C00K C00N 120.3(5) . . ?
P1 C1 Fe1 70.67(15) . . ?
P1 C1 P4 125.4(3) . . ?
P4 C1 Fe1 71.04(16) . . ?
O1 C1 Fe1 127.3(3) . . ?
O1 C1 P1 116.7(4) . . ?
O1 C1 P4 117.2(4) . . ?
C00B C00M C00Y 122.5(4) . . ?
C00I C00M C00B 117.6(5) . . ?
C00I C00M C00Y 119.8(5) . . ?
C00K C00N H00N 107.7 . . ?
C00K C00N C00X 113.2(5) . . ?
C00K C00N C01C 111.1(5) . . ?
C00X C00N H00N 107.7 . . ?
C01C C00N H00N 107.7 . . ?
C01C C00N C00X 109.3(6) . . ?
C00J C00O Fe1 70.1(3) . . ?
C00J C00O C00S 126.4(5) . . ?
C00J C00O C00V 107.9(4) . . ?
C00S C00O Fe1 127.5(3) . . ?
C00V C00O Fe1 69.6(2) . . ?
C00V C00O C00S 125.6(5) . . ?
C00D C00P H00P 108.3 . . ?
C00D C00P C01A 112.5(5) . . ?
C00D C00P C01B 111.2(5) . . ?
C01A C00P H00P 108.3 . . ?
C01B C00P H00P 108.3 . . ?
C01B C00P C01A 108.1(5) . . ?
C00J C00Q Fe1 69.3(3) . . ?
C00J C00Q C012 126.0(6) . . ?
C00R C00Q Fe1 69.6(3) . . ?
C00R C00Q C00J 107.6(5) . . ?
C00R C00Q C012 126.2(5) . . ?
C012 C00Q Fe1 130.8(3) . . ?
C00Q C00R Fe1 71.0(3) . . ?
C00Q C00R C00V 108.8(4) . . ?
C00Q C00R C015 125.2(5) . . ?
C00V C00R Fe1 70.1(2) . . ?
C00V C00R C015 125.8(6) . . ?
C015 C00R Fe1 129.4(4) . . ?
C00O C00S H00A 109.5 . . ?
C00O C00S H00B 109.5 . . ?
C00O C00S H00C 109.5 . . ?
H00A C00S H00B 109.5 . . ?
H00A C00S H00C 109.5 . . ?
H00B C00S H00C 109.5 . . ?
C4 C00T H00D 109.5 . . ?
C4 C00T H00E 109.5 . . ?
C4 C00T H00F 109.5 . . ?
H00D C00T H00E 109.5 . . ?
H00D C00T H00F 109.5 . . ?
H00E C00T H00F 109.5 . . ?
C00Z C00U H00U 107.6 . . ?
C019 C00U H00U 107.6 . . ?
C019 C00U C00Z 111.5(5) . . ?
C01D C00U H00U 107.6 . . ?
C01D C00U C00Z 111.4(5) . . ?
C01D C00U C019 110.8(6) . . ?
C00O C00V Fe1 70.0(3) . . ?
C00O C00V C017 126.8(5) . . ?
C00R C00V Fe1 70.0(3) . . ?
C00R C00V C00O 107.4(5) . . ?
C00R C00V C017 125.6(4) . . ?
C017 C00V Fe1 128.3(4) . . ?
C00Z C00W H00W 119.8 . . ?
C016 C00W H00W 119.8 . . ?
C016 C00W C00Z 120.5(5) . . ?
C00N C00X H00J 109.5 . . ?
C00N C00X H00K 109.5 . . ?
C00N C00X H00L 109.5 . . ?
H00J C00X H00K 109.5 . . ?
H00J C00X H00L 109.5 . . ?
H00K C00X H00L 109.5 . . ?
C00M C00Y H00Y 107.8 . . ?
C00M C00Y C011 109.3(4) . . ?
C00M C00Y C018 113.2(5) . . ?
C011 C00Y H00Y 107.8 . . ?
C018 C00Y H00Y 107.8 . . ?
C018 C00Y C011 110.9(5) . . ?
C00C C00Z C00U 122.3(4) . . ?
C00W C00Z C00C 119.3(4) . . ?
C00W C00Z C00U 118.4(5) . . ?
C2 C010 H01A 109.5 . . ?
C2 C010 H01B 109.5 . . ?
C2 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00Y C011 H01D 109.5 . . ?
C00Y C011 H01E 109.5 . . ?
C00Y C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00Q C012 H01G 109.5 . . ?
C00Q C012 H01H 109.5 . . ?
C00Q C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
C00J C013 H01J 109.5 . . ?
C00J C013 H01K 109.5 . . ?
C00J C013 H01L 109.5 . . ?
H01J C013 H01K 109.5 . . ?
H01J C013 H01L 109.5 . . ?
H01K C013 H01L 109.5 . . ?
C00D C014 H014 119.3 . . ?
C016 C014 C00D 121.4(5) . . ?
C016 C014 H014 119.3 . . ?
C00R C015 H01M 109.5 . . ?
C00R C015 H01N 109.5 . . ?
C00R C015 H01O 109.5 . . ?
H01M C015 H01N 109.5 . . ?
H01M C015 H01O 109.5 . . ?
H01N C015 H01O 109.5 . . ?
C00W C016 C014 120.3(5) . . ?
C00W C016 H016 119.8 . . ?
C014 C016 H016 119.8 . . ?
C00V C017 H01P 109.5 . . ?
C00V C017 H01Q 109.5 . . ?
C00V C017 H01R 109.5 . . ?
H01P C017 H01Q 109.5 . . ?
H01P C017 H01R 109.5 . . ?
H01Q C017 H01R 109.5 . . ?
C00Y C018 H01S 109.5 . . ?
C00Y C018 H01T 109.5 . . ?
C00Y C018 H01U 109.5 . . ?
H01S C018 H01T 109.5 . . ?
H01S C018 H01U 109.5 . . ?
H01T C018 H01U 109.5 . . ?
C00U C019 H01V 109.5 . . ?
C00U C019 H01W 109.5 . . ?
C00U C019 H01X 109.5 . . ?
H01V C019 H01W 109.5 . . ?
H01V C019 H01X 109.5 . . ?
H01W C019 H01X 109.5 . . ?
C00P C01A H01Y 109.5 . . ?
C00P C01A H 109.5 . . ?
C00P C01A HA 109.5 . . ?
H01Y C01A H 109.5 . . ?
H01Y C01A HA 109.5 . . ?
H C01A HA 109.5 . . ?
C00P C01B H01Z 109.5 . . ?
C00P C01B HB 109.5 . . ?
C00P C01B HC 109.5 . . ?
H01Z C01B HB 109.5 . . ?
H01Z C01B HC 109.5 . . ?
HB C01B HC 109.5 . . ?
C00N C01C H01 109.5 . . ?
C00N C01C HD 109.5 . . ?
C00N C01C HE 109.5 . . ?
H01 C01C HD 109.5 . . ?
H01 C01C HE 109.5 . . ?
HD C01C HE 109.5 . . ?
C00U C01D H1 109.5 . . ?
C00U C01D HF 109.5 . . ?
C00U C01D HG 109.5 . . ?
H1 C01D HF 109.5 . . ?
H1 C01D HG 109.5 . . ?
HF C01D HG 109.5 . . ?

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 P4 47.8(2) . . . . ?
Fe1 P1 C1 O1 -122.9(3) . . . . ?
Fe1 P4 C1 P1 -47.7(2) . . . . ?
Fe1 P4 C1 O1 123.0(3) . . . . ?
Fe1 C00J C00O C00S 122.6(5) . . . . ?
Fe1 C00J C00O C00V -59.6(3) . . . . ?
Fe1 C00J C00Q C00R 59.3(3) . . . . ?
Fe1 C00J C00Q C012 -126.1(5) . . . . ?
Fe1 C00O C00V C00R -60.3(3) . . . . ?
Fe1 C00O C00V C017 123.4(5) . . . . ?
Fe1 C00Q C00R C00V 60.1(3) . . . . ?
Fe1 C00Q C00R C015 -125.4(5) . . . . ?
Fe1 C00R C00V C00O 60.2(3) . . . . ?
Fe1 C00R C00V C017 -123.3(5) . . . . ?
P2 P1 C1 Fe1 -51.68(11) . . . . ?
P2 P1 C1 P4 -3.9(3) . . . . ?
P2 P1 C1 O1 -174.5(3) . . . . ?
P2 Mg1 O1 C1 -24.5(7) 8_644 . . . ?
Mg1 N2 C2 C3 18.4(6) . . . . ?
Mg1 N2 C2 C010 -161.1(4) . . . . ?
Mg1 N2 C00C C00D -103.2(5) . . . . ?
Mg1 N2 C00C C00Z 74.6(6) . . . . ?
Mg1 N1 C00B C00K 88.7(5) . . . . ?
Mg1 N1 C00B C00M -87.2(5) . . . . ?
Mg1 N1 C4 C3 -20.2(6) . . . . ?
Mg1 N1 C4 C00T 159.9(4) . . . . ?
Mg1 O1 C1 Fe1 161.3(4) . . . . ?
Mg1 O1 C1 P1 -113.4(6) . . . . ?
Mg1 O1 C1 P4 75.1(7) . . . . ?
Mg1 C2 C3 C4 30.6(6) . . . . ?
Mg1 C4 C3 C2 -30.8(6) . . . . ?
P3 P4 C1 Fe1 49.90(11) . . . . ?
P3 P4 C1 P1 2.3(3) . . . . ?
P3 P4 C1 O1 172.9(3) . . . . ?
N2 Mg1 O1 C1 -144.8(6) . . . . ?
N2 C2 C3 C4 18.4(8) . . . . ?
N2 C00C C00D C00P 0.8(7) . . . . ?
N2 C00C C00D C014 179.0(5) . . . . ?
N2 C00C C00Z C00U 1.2(8) . . . . ?
N2 C00C C00Z C00W -177.4(5) . . . . ?
N1 Mg1 O1 C1 96.0(7) . . . . ?
N1 C00B C00K C00G -178.0(4) . . . . ?
N1 C00B C00K C00N 3.6(6) . . . . ?
N1 C00B C00M C00I 178.9(4) . . . . ?
N1 C00B C00M C00Y 1.8(6) . . . . ?
N1 C4 C3 C2 -17.3(9) . . . . ?
C2 Mg1 O1 C1 -151.0(6) . . . . ?
C2 N2 C00C C00D 81.8(6) . . . . ?
C2 N2 C00C C00Z -100.4(5) . . . . ?
C00B N1 C4 Mg1 -171.9(5) . . . . ?
C00B N1 C4 C3 167.9(4) . . . . ?
C00B N1 C4 C00T -11.9(7) . . . . ?
C00B C00K C00N C00X -156.0(5) . . . . ?
C00B C00K C00N C01C 80.7(6) . . . . ?
C00B C00M C00Y C011 102.0(5) . . . . ?
C00B C00M C00Y C018 -133.9(5) . . . . ?
C00C N2 C2 Mg1 175.8(5) . . . . ?
C00C N2 C2 C3 -165.7(4) . . . . ?
C00C N2 C2 C010 14.7(7) . . . . ?
C00C C00D C00P C01A -114.0(6) . . . . ?
C00C C00D C00P C01B 124.6(6) . . . . ?
C00C C00D C014 C016 -1.5(9) . . . . ?
C00D C00C C00Z C00U 179.1(5) . . . . ?
C00D C00C C00Z C00W 0.4(8) . . . . ?
C00D C014 C016 C00W 0.3(10) . . . . ?
C4 Mg1 O1 C1 101.7(7) . . . . ?
C4 N1 C00B C00K -100.9(5) . . . . ?
C4 N1 C00B C00M 83.2(5) . . . . ?
C00G C00H C00I C00M 0.7(7) . . . . ?
C00G C00K C00N C00X 25.7(8) . . . . ?
C00G C00K C00N C01C -97.7(6) . . . . ?
C00H C00G C00K C00B 0.3(7) . . . . ?
C00H C00G C00K C00N 178.7(5) . . . . ?
C00H C00I C00M C00B -2.4(7) . . . . ?
C00H C00I C00M C00Y 174.8(4) . . . . ?
C00I C00M C00Y C011 -75.0(6) . . . . ?
C00I C00M C00Y C018 49.1(6) . . . . ?
C00J C00O C00V Fe1 59.9(3) . . . . ?
C00J C00O C00V C00R -0.4(5) . . . . ?
C00J C00O C00V C017 -176.7(5) . . . . ?
C00J C00Q C00R Fe1 -59.1(3) . . . . ?
C00J C00Q C00R C00V 1.1(5) . . . . ?
C00J C00Q C00R C015 175.6(5) . . . . ?
C00K C00B C00M C00I 3.1(6) . . . . ?
C00K C00B C00M C00Y -174.0(4) . . . . ?
C00K C00G C00H C00I 0.4(8) . . . . ?
C00M C00B C00K C00G -2.1(6) . . . . ?
C00M C00B C00K C00N 179.5(4) . . . . ?
C00O C00J C00Q Fe1 -60.6(3) . . . . ?
C00O C00J C00Q C00R -1.3(5) . . . . ?
C00O C00J C00Q C012 173.3(4) . . . . ?
C00P C00D C014 C016 176.8(6) . . . . ?
C00Q C00J C00O Fe1 60.6(3) . . . . ?
C00Q C00J C00O C00S -176.8(4) . . . . ?
C00Q C00J C00O C00V 1.0(5) . . . . ?
C00Q C00R C00V Fe1 -60.7(3) . . . . ?
C00Q C00R C00V C00O -0.4(5) . . . . ?
C00Q C00R C00V C017 176.0(5) . . . . ?
C00S C00O C00V Fe1 -122.2(4) . . . . ?
C00S C00O C00V C00R 177.5(4) . . . . ?
C00S C00O C00V C017 1.1(7) . . . . ?
C00T C4 C3 C2 162.5(5) . . . . ?
C00Z C00C C00D C00P -177.1(5) . . . . ?
C00Z C00C C00D C014 1.1(8) . . . . ?
C00Z C00W C016 C014 1.3(11) . . . . ?
C010 C2 C3 C4 -162.0(5) . . . . ?
C012 C00Q C00R Fe1 126.3(5) . . . . ?
C012 C00Q C00R C00V -173.5(4) . . . . ?
C012 C00Q C00R C015 0.9(8) . . . . ?
C013 C00J C00O Fe1 -123.4(5) . . . . ?
C013 C00J C00O C00S -0.9(7) . . . . ?
C013 C00J C00O C00V 177.0(4) . . . . ?
C013 C00J C00Q Fe1 123.6(5) . . . . ?
C013 C00J C00Q C00R -177.1(4) . . . . ?
C013 C00J C00Q C012 -2.5(7) . . . . ?
C014 C00D C00P C01A 67.8(7) . . . . ?
C014 C00D C00P C01B -53.6(7) . . . . ?
C015 C00R C00V Fe1 124.9(5) . . . . ?
C015 C00R C00V C00O -174.9(5) . . . . ?
C015 C00R C00V C017 1.5(8) . . . . ?
C016 C00W C00Z C00C -1.6(9) . . . . ?
C016 C00W C00Z C00U 179.7(6) . . . . ?
C019 C00U C00Z C00C -116.2(6) . . . . ?
C019 C00U C00Z C00W 62.5(7) . . . . ?
C01D C00U C00Z C00C 119.4(6) . . . . ?
C01D C00U C00Z C00W -61.9(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.017 296.9 50.1 '1 n-hexane'
2 0.000 0.500 0.483 296.9 50.1 '1 n-hexane'
3 0.250 0.250 0.233 296.9 50.1 '1 n-hexane'
4 0.250 0.750 0.733 296.9 50.1 '1 n-hexane'
5 0.500 0.500 -0.017 296.9 50.1 '1 n-hexane'
6 0.500 1.000 0.483 296.9 50.1 '1 n-hexane'
7 0.750 0.250 0.733 296.9 50.1 '1 n-hexane'
8 0.750 0.750 0.233 296.9 50.1 '1 n-hexane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.668
_oxdiff_exptl_absorpt_empirical_full_min 0.632
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fg142c_p21_c
_database_code_depnum_ccdc_archive 'CCDC 2529870'
loop_
_audit_author_name
_audit_author_address
'Franziska Gilch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2025-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[{Cp*Fe(CO)2}2(Ar2Sn2P8)]'
_chemical_formula_moiety         'C84 H104 Fe2 O4 P8 Sn2'
_chemical_formula_sum            'C84 H104 Fe2 O4 P8 Sn2'
_chemical_formula_weight         1774.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C84H104Fe2O4P8Sn2
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'
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'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   14.02810(10)
_cell_length_b                   42.02450(10)
_cell_length_c                   15.35080(10)
_cell_angle_alpha                90
_cell_angle_beta                 113.6400(10)
_cell_angle_gamma                90
_cell_volume                     8290.24(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    117460
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      75.1200
_cell_measurement_theta_min      3.1290
_shelx_estimated_absorpt_T_max   0.523
_shelx_estimated_absorpt_T_min   0.335
_exptl_absorpt_coefficient_mu    9.316
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
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_absorpt_special_details   ?
_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    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 2 1 0.0107
-1 0 0 0.0313
-7 4 -3 0.0419
0 -12 -8 0.0965
-7 15 5 0.0140
-3 26 0 0.0264
2 -26 1 0.0680
0 -1 -9 0.0893
-3 11 9 0.0235
6 -18 1 0.0469
8 -9 0 0.0540
5 20 -6 0.0505

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
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
-2.0016 2.0006 0.9993 0.0346 0.1549 0.1693
-1.0004 0.0005 -0.0000 0.0276 0.1128 0.0300
-6.6081 3.5148 -3.2698 0.5200 0.8521 0.0588
0.2953 -11.5313 -8.3950 0.3067 0.4958 -0.8125
-7.3510 15.2956 4.9124 0.2482 0.4135 0.8760
-2.5270 25.8827 -0.2759 0.7854 -0.0219 0.6186
2.1775 -25.7802 1.0843 -0.8332 0.0228 -0.5526
-0.2172 -0.9772 -9.0222 0.6510 0.4522 -0.6097
-3.0132 10.8556 9.1309 -0.3046 -0.2150 0.9279
5.9871 -18.1636 0.5950 -0.6973 -0.4781 -0.5340
7.7760 -9.0466 0.2507 -0.4762 -0.7764 -0.4128
4.7550 20.4069 -5.8247 0.8502 -0.5196 -0.0845

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            201154
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.283
_diffrn_reflns_theta_min         3.314
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  52.00   0.50    0.34    --   62.87-125.00 150.00   52
  2  ω     54.00  80.00   0.50    0.34    --   62.87-125.00 150.00   52
  3  ω     25.00  62.00   0.50    0.34    --   62.87 -95.00 -90.00   74
  4  ω     29.00  69.00   0.50    0.34    --   62.87 -95.00-180.00   80
  5  ω     27.00  67.00   0.50    0.34    --   62.87-125.00-120.00   80
  6  ω     25.00  50.00   0.50    0.34    --   62.87 -95.00 -60.00   50
  7  ω     43.00  69.00   0.50    0.34    --   75.95 -95.00 -30.00   52
  8  ω     43.00  75.00   0.50    0.34    --   75.39 -95.00  30.00   64
  9  ω     26.00  52.00   0.50    0.34    --   62.87 -95.00 150.00   52
 10  ω     40.00  68.00   0.50    0.34    --   79.75  -4.00 177.67   56
 11  ω     52.00  81.00   0.50    0.34    --   79.75  -4.00 134.81   58
 12  ω     41.00  82.00   0.50    0.34    --   79.75  -4.00 106.53   82
 13  ω     40.00  78.00   0.50    0.34    --   79.75  -4.00  17.00   76
 14  ω     46.00  72.00   0.50    0.34    --   79.75  -4.00 -30.15   52
 15  ω     42.00  96.00   0.50    0.34    --   79.75  -1.00  50.24  108
 16  ω     49.00  79.00   0.50    0.34    --   79.75  -4.00 -62.85   60
 17  ω     41.00  85.00   0.50    0.34    --   79.75  -2.00 -96.98   88
 18  ω     56.00  81.00   0.50    0.34    --   79.75  -4.00-170.41   50
 19  ω     99.00 126.00   0.50    0.34    --   79.75  23.00-173.99   54
 20  ω     70.00  95.00   0.50    0.34    --   79.75  22.00-158.94   50
 21  ω     65.00  91.00   0.50    0.34    --   79.75  21.00 -77.78   52
 22  ω     70.00 104.00   0.50    0.34    --   79.75  15.00-110.31   68
 23  ω     62.00 126.00   0.50    0.34    --   79.75  21.00  -1.96  128
 24  ω     63.00 108.00   0.50    0.34    --   79.75  21.00  59.49   90
 25  ω     53.00  79.00   0.50    0.34    --   79.75  10.00  85.36   52
 26  ω     65.00 107.00   0.50    0.34    --   79.75  22.00 168.64   84
 27  ω     64.00 112.00   0.50    0.34    --   79.75  21.00  91.49   96
 28  ω     90.00 116.00   0.50    0.34    --   79.75  10.00  85.36   52
 29  ω     44.00  71.00   0.50    0.34    --   79.75   4.00 -48.03   54
 30  ω     87.00 117.00   0.50    0.34    --   79.75   4.00 -48.03   60
 31  ω     75.00 100.00   0.50    0.34    --   62.87   0.00 -90.00   50
 32  ω     81.00 119.00   0.50    0.34    --   79.75   6.00-177.55   76
 33  ω     52.00  78.00   0.50    0.34    --   79.75   6.00-177.55   52
 34  ω     27.00  55.00   0.50    0.34    --   62.87   0.00 -90.00   56
 35  ω     32.00  80.00   0.50    0.34    --   62.87   0.00  60.00   96
 36  ω    -82.00 -56.00   0.50    0.34    --  -78.25  97.00 144.54   52
 37  ω   -110.00 -80.00   0.50    0.34    --  -78.25 139.00 161.95   60
 38  ω    -63.00 -38.00   0.50    0.34    --  -78.25 139.00 161.95   50
 39  ω    -71.00 -44.00   0.50    0.34    --  -78.25 139.00 103.10   54
 40  ω   -102.00 -73.00   0.50    0.34    --  -78.25 129.00  75.02   58
 41  ω    -68.00 -42.00   0.50    0.34    --  -78.25 129.00  75.02   52
 42  ω    -97.00 -51.00   0.50    0.34    --  -73.66 125.00  60.00   92
 43  ω   -102.00 -43.00   0.50    0.34    --  -78.25 122.00  66.69  118
 44  ω    -73.00 -47.00   0.50    0.34    --  -78.25 125.00 -23.75   52
 45  ω    -72.00 -46.00   0.50    0.34    --  -78.25 125.00 -50.53   52
 46  ω    -97.00 -71.00   0.50    0.34    --  -73.66 125.00-150.00   52
 47  ω    -66.00 -41.00   0.50    0.34    --  -78.25 117.00-114.55   50
 48  ω    -88.00 -28.00   0.50    0.34    --  -63.67 125.00 -90.00  120
 49  ω    -89.00 -41.00   0.50    0.34    --  -78.25 113.00 -29.39   96
 50  ω    -79.00 -40.00   0.50    0.34    --  -78.25 113.00   3.16   78
 51  ω    -87.00 -38.00   0.50    0.34    --  -78.25 112.00 -65.47   98
 52  ω    -75.00 -50.00   0.50    0.34    --  -78.25 115.00  95.74   50
 53  ω    -70.00 -42.00   0.50    0.34    --  -78.25 112.00 112.96   56
 54  ω    -63.00 -38.00   0.50    0.34    --  -78.25 113.00 174.62   50
 55  ω    -66.00 -40.00   0.50    0.34    --  -78.25 111.00 163.35   52
 56  ω    -95.00 -39.00   0.50    0.34    --  -78.25 112.00 140.41  112
 57  ω    -64.00 -39.00   0.50    0.34    --  -78.25 111.00 145.79   50
 58  ω    -69.00 -26.00   0.50    0.34    --  -63.67   0.00 -30.00   86
 59  ω    -63.00 -37.00   0.50    0.34    --  -78.25  61.00-155.09   52
 60  ω    -61.00 -35.00   0.50    0.34    --  -78.25  56.00 130.79   52
 61  ω   -101.00 -73.00   0.50    0.34    --  -63.67   0.00 -30.00   56
 62  ω    -79.00 -54.00   0.50    0.34    --  -63.67 -15.00 -60.00   50
 63  ω   -118.00 -93.00   0.50    0.34    --  -78.25 -66.00 -29.20   50
 64  ω   -110.00 -85.00   0.50    0.34    --  -78.25 -71.00 -16.72   50
 65  ω   -113.00 -88.00   0.50    0.34    --  -78.25 -67.00  -3.13   50
 66  ω   -119.00 -94.00   0.50    0.34    --  -78.25 -42.00  42.80   50
 67  ω   -125.00 -97.00   0.50    0.34    --  -78.25 -35.00  58.71   56
 68  ω   -119.00 -89.00   0.50    0.34    --  -74.00 -40.00 -28.28   60
 69  ω   -108.00 -82.00   0.50    0.34    --  -78.25 -80.00  78.17   52
 70  ω   -114.00 -89.00   0.50    0.34    --  -78.25 -50.00 148.47   50
 71  ω   -124.00 -99.00   0.50    0.34    --  -78.25 -41.00 126.77   50
 72  ω   -107.00 -35.00   0.50    0.34    --  -63.67 -15.00  60.00  144
 73  ω    -67.00 -37.00   0.50    0.34    --  -63.67 -15.00   0.00   60
 74  ω   -108.00 -80.00   0.50    0.34    --  -63.67 -15.00   0.00   56
 75  ω   -105.00 -47.00   0.50    0.34    --  -63.67 -15.00-120.00  116
 76  ω    -97.00 -33.00   0.50    0.34    --  -63.67 -15.00 -90.00  128
 77  ω   -113.00 -88.00   0.50    0.34    --  -78.25 -84.00 124.69   50
 78  ω   -111.00 -82.00   0.50    0.34    --  -78.25 -87.00 155.87   58
 79  ω   -112.00 -87.00   0.50    0.34    --  -78.25 -85.00 177.25   50
 80  ω   -106.00 -80.00   0.50    0.34    --  -78.25-171.00  43.03   52
 81  ω   -109.00 -84.00   0.50    0.34    --  -78.25 -90.00 -48.97   50
 82  ω   -109.00 -83.00   0.50    0.34    --  -78.25 -86.00-142.95   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0275920000
_diffrn_orient_matrix_UB_12      0.0268583000
_diffrn_orient_matrix_UB_13      -0.0743979000
_diffrn_orient_matrix_UB_21      -0.1127237000
_diffrn_orient_matrix_UB_22      -0.0123445000
_diffrn_orient_matrix_UB_23      -0.0460711000
_diffrn_orient_matrix_UB_31      -0.0300018000
_diffrn_orient_matrix_UB_32      0.0216732000
_diffrn_orient_matrix_UB_33      0.0659531000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16293
_reflns_number_total             16935
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         16935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0211
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+5.5951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0568
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C018(H018), C019(H019), C01A(H01A), C01J(H01J), C01K(H01K), C01L(H01L),
 C025(H025), C02F(H02y)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00L(H00L), C012(H012), C015(H015), C016(H016),
 C01B(H01B), C01E(H01E), C01I(H01I), C01Q(H01Q), C01Y(H01Y), C020(H020),
 C022(H022), C027(H027), C029(H029), C02A(H02p), C02D(H02w), C02E(H02x)
2.c Idealised Me refined as rotating group:
 C00W(H00a,H00b,H00c), C00Z(H00d,H00e,H00f), C01H(H01c,H01d,H01f), C01P(H01g,
 H01h,H01m), C01R(H01n,H01o,H01p), C01W(H01r,H01s,H01t), C01X(H01u,H01v,H01w),
 C021(H02a,H02b,H02c), C023(H02d,H02e,H02f), C024(H02g,H02h,H02i), C026(H02j,
 H02k,H02l), C028(H02m,H02n,H02o), C02B(H02q,H02r,H02s), C02C(H02t,H02u,H02v),
 C02G(H02z,H,Ha), C02H(H02,Hb,Hc), C02I(H1,Hd,He), C02J(H2,Hf,Hg), C02L(H3,Hh,
 Hi), C02M(H4,Hj,Hk), C02N(H5,Hl,Hm), C02O(H6,Hn,Ho), C02P(H7,Hp,Hq), C02Q(H8,
 Hr,Hs), C02R(H9,Ht,Hu), C02S(H10,Hv,Hw)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sn2 Sn 0.81295(2) 0.64238(2) 0.66611(2) 0.01797(3) Uani 1 1 d . . . . .
Sn1 Sn 0.75289(2) 0.66048(2) 0.81645(2) 0.01978(3) Uani 1 1 d . . . . .
Fe2 Fe 0.51570(2) 0.72592(2) 0.65180(2) 0.01735(6) Uani 1 1 d . . . . .
Fe1 Fe 0.33725(2) 0.60620(2) 0.36157(2) 0.01901(6) Uani 1 1 d . . . . .
P5 P 0.48109(3) 0.63869(2) 0.60265(3) 0.01757(8) Uani 1 1 d . . . . .
P4 P 0.45323(3) 0.64395(2) 0.45345(3) 0.01866(8) Uani 1 1 d . . . . .
P7 P 0.57873(3) 0.59562(2) 0.64619(3) 0.01760(8) Uani 1 1 d . . . . .
P6 P 0.68704(3) 0.59815(2) 0.57229(3) 0.01915(8) Uani 1 1 d . . . . .
P1 P 0.59548(3) 0.67804(2) 0.65563(3) 0.01642(8) Uani 1 1 d . . . . .
P8 P 0.63513(3) 0.61093(2) 0.79558(3) 0.01837(8) Uani 1 1 d . . . . .
P3 P 0.61347(3) 0.63716(2) 0.46627(3) 0.01937(8) Uani 1 1 d . . . . .
P2 P 0.67285(3) 0.68047(2) 0.55161(3) 0.01887(8) Uani 1 1 d . . . . .
O3 O 0.42718(11) 0.73113(3) 0.44523(9) 0.0314(3) Uani 1 1 d . . . . .
O4 O 0.71062(11) 0.75771(3) 0.68058(11) 0.0338(3) Uani 1 1 d . . . . .
O1 O 0.50884(11) 0.56401(4) 0.37982(13) 0.0441(4) Uani 1 1 d . . . . .
O2 O 0.27543(12) 0.58385(4) 0.51084(10) 0.0401(4) Uani 1 1 d . . . . .
C00H C 0.96365(13) 0.63993(4) 0.65406(12) 0.0183(3) Uani 1 1 d . . . . .
C00I C 1.07624(14) 0.62237(4) 0.57798(13) 0.0234(4) Uani 1 1 d . . . . .
H00I H 1.084433 0.614022 0.523883 0.028 Uiso 1 1 calc R U . . .
C00J C 1.16371(14) 0.62809(4) 0.66026(13) 0.0255(4) Uani 1 1 d . . . . .
H00J H 1.230890 0.622811 0.663468 0.031 Uiso 1 1 calc R U . . .
C00K C 0.70845(13) 0.58627(4) 0.97603(12) 0.0219(3) Uani 1 1 d . . . . .
C00L C 1.15236(14) 0.64155(4) 0.73775(13) 0.0239(4) Uani 1 1 d . . . . .
H00L H 1.212412 0.646871 0.792772 0.029 Uiso 1 1 calc R U . . .
C00M C 0.51705(13) 0.73253(4) 0.78953(12) 0.0209(3) Uani 1 1 d . . . . .
C00N C 0.39298(13) 0.75453(4) 0.65252(13) 0.0232(4) Uani 1 1 d . . . . .
C00O C 0.72890(13) 0.54828(4) 0.86482(12) 0.0228(3) Uani 1 1 d . . . . .
C00P C 0.69967(12) 0.57906(4) 0.88217(12) 0.0195(3) Uani 1 1 d . . . . .
C00Q C 0.36823(13) 0.72135(4) 0.65678(13) 0.0232(4) Uani 1 1 d . . . . .
C00R C 0.48481(13) 0.76129(4) 0.73469(12) 0.0221(3) Uani 1 1 d . . . . .
C00S C 0.70642(14) 0.53358(4) 0.76919(12) 0.0220(3) Uani 1 1 d . . . . .
C00T C 0.54944(14) 0.61152(5) 0.97953(12) 0.0246(4) Uani 1 1 d . . . . .
C00U C 1.05313(13) 0.64745(4) 0.73604(12) 0.0197(3) Uani 1 1 d . . . . .
C3 C 0.46460(13) 0.72744(4) 0.52575(13) 0.0230(4) Uani 1 1 d . . . . .
C00W C 0.53714(15) 0.79280(4) 0.76585(14) 0.0275(4) Uani 1 1 d . . . . .
H00A H 0.612691 0.790079 0.789056 0.041 Uiso 1 1 calc R U . . .
H00B H 0.519648 0.801381 0.816962 0.041 Uiso 1 1 calc R U . . .
H00C H 0.513348 0.807571 0.711924 0.041 Uiso 1 1 calc R U . . .
C00X C 0.19187(14) 0.62877(4) 0.29293(13) 0.0252(4) Uani 1 1 d . . . . .
C00Y C 0.60548(14) 0.52159(4) 0.71534(13) 0.0239(4) Uani 1 1 d . . . . .
C00Z C 0.60525(15) 0.72955(5) 0.88477(13) 0.0277(4) Uani 1 1 d . . . . .
H00D H 0.618932 0.706989 0.901243 0.042 Uiso 1 1 calc R U . . .
H00E H 0.587047 0.740252 0.932727 0.042 Uiso 1 1 calc R U . . .
H00F H 0.667621 0.739436 0.882796 0.042 Uiso 1 1 calc R U . . .
C010 C 0.26319(14) 0.64395(4) 0.26303(12) 0.0243(4) Uani 1 1 d . . . . .
C011 C 0.25584(14) 0.59086(4) 0.22124(12) 0.0227(3) Uani 1 1 d . . . . .
C012 C 0.77364(15) 0.65390(5) 0.33278(13) 0.0273(4) Uani 1 1 d . . . . .
H012 H 0.749043 0.673068 0.298204 0.033 Uiso 1 1 calc R U . . .
C013 C 0.44301(13) 0.70841(4) 0.74269(12) 0.0221(3) Uani 1 1 d . . . . .
C014 C 0.97587(13) 0.62860(4) 0.57258(12) 0.0191(3) Uani 1 1 d . . . . .
C015 C 0.49893(15) 0.63654(5) 1.00371(13) 0.0288(4) Uani 1 1 d . . . . .
H015 H 0.427085 0.634680 0.991055 0.035 Uiso 1 1 calc R U . . .
C016 C 0.58847(15) 0.50434(4) 0.63281(13) 0.0274(4) Uani 1 1 d . . . . .
H016 H 0.520440 0.496804 0.595207 0.033 Uiso 1 1 calc R U . . .
C017 C 0.30698(15) 0.62079(4) 0.22214(12) 0.0250(4) Uani 1 1 d . . . . .
C018 C 0.90041(14) 0.68734(4) 0.46542(13) 0.0249(4) Uani 1 1 d . . . . .
H018 H 0.921698 0.686505 0.535833 0.030 Uiso 1 1 calc R U . . .
C019 C 0.48810(15) 0.58157(5) 0.93602(14) 0.0285(4) Uani 1 1 d . . . . .
H019 H 0.534914 0.566965 0.919864 0.034 Uiso 1 1 calc R U . . .
C01A C 0.82796(15) 0.64591(5) 1.07066(13) 0.0288(4) Uani 1 1 d . . . . .
H01A H 0.842508 0.637157 1.016644 0.035 Uiso 1 1 calc R U . . .
C01B C 0.76717(15) 0.50942(4) 0.65776(13) 0.0267(4) Uani 1 1 d . . . . .
H01B H 0.822006 0.504931 0.638203 0.032 Uiso 1 1 calc R U . . .
C01C C 0.65627(14) 0.61475(4) 0.99856(12) 0.0219(3) Uani 1 1 d . . . . .
C01D C 0.71144(15) 0.64222(4) 1.04425(12) 0.0246(4) Uani 1 1 d . . . . .
C01E C 0.66851(16) 0.49799(4) 0.60458(13) 0.0287(4) Uani 1 1 d . . . . .
H01E H 0.655709 0.485809 0.548864 0.034 Uiso 1 1 calc R U . . .
C4 C 0.63505(14) 0.74449(4) 0.66872(13) 0.0232(4) Uani 1 1 d . . . . .
C01G C 0.78787(14) 0.52748(4) 0.73981(13) 0.0236(4) Uani 1 1 d . . . . .
C01H C 0.43820(15) 0.67647(4) 0.78379(14) 0.0276(4) Uani 1 1 d . . . . .
H01C H 0.393365 0.662322 0.733208 0.041 Uiso 1 1 calc R U . . .
H01D H 0.409709 0.678755 0.832241 0.041 Uiso 1 1 calc R U . . .
H01F H 0.508358 0.667418 0.812848 0.041 Uiso 1 1 calc R U . . .
C01I C 0.77355(16) 0.52725(5) 0.94124(14) 0.0311(4) Uani 1 1 d . . . . .
H01I H 0.795843 0.506928 0.929762 0.037 Uiso 1 1 calc R U . . .
C01J C 1.05680(15) 0.61352(5) 0.90954(13) 0.0281(4) Uani 1 1 d . . . . .
H01J H 1.016342 0.604870 0.844360 0.034 Uiso 1 1 calc R U . . .
C01K C 0.51676(14) 0.52591(4) 0.74757(13) 0.0269(4) Uani 1 1 d . . . . .
H01K H 0.527479 0.546779 0.781482 0.032 Uiso 1 1 calc R U . . .
C01L C 0.89829(15) 0.53947(5) 0.79523(14) 0.0287(4) Uani 1 1 d . . . . .
H01L H 0.894848 0.557264 0.837131 0.034 Uiso 1 1 calc R U . . .
C01M C 0.85113(13) 0.65536(4) 0.42461(12) 0.0218(3) Uani 1 1 d . . . . .
C01N C 0.18514(13) 0.59580(4) 0.26455(12) 0.0230(4) Uani 1 1 d . . . . .
C01O C 0.84912(15) 0.59716(4) 0.43084(13) 0.0250(4) Uani 1 1 d . . . . .
C01P C 0.11130(15) 0.57144(5) 0.27287(15) 0.0323(4) Uani 1 1 d . . . . .
H01G H 0.088890 0.577761 0.323173 0.048 Uiso 1 1 calc R U . . .
H01H H 0.146202 0.550734 0.288570 0.048 Uiso 1 1 calc R U . . .
H01M H 0.050480 0.569889 0.212300 0.048 Uiso 1 1 calc R U . . .
C01Q C 0.75138(15) 0.56416(5) 1.04899(13) 0.0290(4) Uani 1 1 d . . . . .
H01Q H 0.756663 0.569274 1.111042 0.035 Uiso 1 1 calc R U . . .
C01R C 0.32831(15) 0.77765(5) 0.57774(14) 0.0309(4) Uani 1 1 d . . . . .
H01N H 0.370243 0.796426 0.578888 0.046 Uiso 1 1 calc R U . . .
H01O H 0.267957 0.784120 0.590408 0.046 Uiso 1 1 calc R U . . .
H01P H 0.304473 0.767525 0.515077 0.046 Uiso 1 1 calc R U . . .
C1 C 0.44242(15) 0.58048(4) 0.37679(14) 0.0295(4) Uani 1 1 d . . . . .
C01T C 1.04798(14) 0.69885(5) 0.81602(14) 0.0262(4) Uani 1 1 d . . . . .
C01U C 1.05272(13) 0.64963(5) 0.90244(13) 0.0244(4) Uani 1 1 d . . . . .
C01V C 1.04925(13) 0.66539(4) 0.81966(12) 0.0221(3) Uani 1 1 d . . . . .
C01W C 0.26998(16) 0.56000(5) 0.17832(14) 0.0300(4) Uani 1 1 d . . . . .
H01R H 0.213937 0.557476 0.115037 0.045 Uiso 1 1 calc R U . . .
H01S H 0.267971 0.542278 0.219045 0.045 Uiso 1 1 calc R U . . .
H01T H 0.337242 0.560123 0.172884 0.045 Uiso 1 1 calc R U . . .
C01X C 0.99867(16) 0.69279(5) 0.44721(18) 0.0385(5) Uani 1 1 d . . . . .
H01U H 1.047286 0.675150 0.474372 0.058 Uiso 1 1 calc R U . . .
H01V H 1.031576 0.712802 0.477022 0.058 Uiso 1 1 calc R U . . .
H01W H 0.980110 0.693907 0.378561 0.058 Uiso 1 1 calc R U . . .
C01Y C 0.65697(16) 0.66657(5) 1.06652(13) 0.0291(4) Uani 1 1 d . . . . .
H01Y H 0.692842 0.685348 1.096557 0.035 Uiso 1 1 calc R U . . .
C01Z C 0.88769(13) 0.62654(4) 0.47528(12) 0.0205(3) Uani 1 1 d . . . . .
C020 C 0.76966(16) 0.59723(5) 0.33943(14) 0.0316(4) Uani 1 1 d . . . . .
H020 H 0.741105 0.577557 0.310060 0.038 Uiso 1 1 calc R U . . .
C021 C 0.39315(15) 0.58859(6) 0.84410(15) 0.0356(5) Uani 1 1 d . . . . .
H02A H 0.355894 0.568730 0.818383 0.053 Uiso 1 1 calc R U . . .
H02B H 0.416015 0.598166 0.797504 0.053 Uiso 1 1 calc R U . . .
H02C H 0.346777 0.603382 0.857600 0.053 Uiso 1 1 calc R U . . .
C022 C 0.73187(16) 0.62523(5) 0.29099(14) 0.0324(4) Uani 1 1 d . . . . .
H022 H 0.677398 0.624782 0.229208 0.039 Uiso 1 1 calc R U . . .
C023 C 0.86419(18) 0.68036(5) 1.08422(16) 0.0385(5) Uani 1 1 d . . . . .
H02D H 0.823245 0.692601 1.027052 0.058 Uiso 1 1 calc R U . . .
H02E H 0.937965 0.681291 1.095288 0.058 Uiso 1 1 calc R U . . .
H02F H 0.854711 0.689395 1.139068 0.058 Uiso 1 1 calc R U . . .
C024 C 0.89488(16) 0.62713(6) 1.15977(15) 0.0393(5) Uani 1 1 d . . . . .
H02G H 0.885937 0.635964 1.215097 0.059 Uiso 1 1 calc R U . . .
H02H H 0.968201 0.628654 1.169578 0.059 Uiso 1 1 calc R U . . .
H02I H 0.873339 0.604761 1.151655 0.059 Uiso 1 1 calc R U . . .
C025 C 1.05069(16) 0.71733(5) 0.73154(15) 0.0321(4) Uani 1 1 d . . . . .
H025 H 1.049405 0.701519 0.682405 0.039 Uiso 1 1 calc R U . . .
C026 C 0.82915(16) 0.71600(5) 0.42792(15) 0.0313(4) Uani 1 1 d . . . . .
H02J H 0.814919 0.719228 0.360616 0.047 Uiso 1 1 calc R U . . .
H02K H 0.863087 0.734981 0.464187 0.047 Uiso 1 1 calc R U . . .
H02L H 0.763600 0.712224 0.434843 0.047 Uiso 1 1 calc R U . . .
C027 C 1.04719(16) 0.71606(5) 0.89356(15) 0.0338(4) Uani 1 1 d . . . . .
H027 H 1.044603 0.738638 0.890802 0.041 Uiso 1 1 calc R U . . .
C028 C 0.51811(18) 0.49987(5) 0.81804(16) 0.0387(5) Uani 1 1 d . . . . .
H02M H 0.506971 0.479086 0.786538 0.058 Uiso 1 1 calc R U . . .
H02N H 0.462632 0.503904 0.840106 0.058 Uiso 1 1 calc R U . . .
H02O H 0.585574 0.499969 0.872524 0.058 Uiso 1 1 calc R U . . .
C029 C 0.78637(17) 0.53501(5) 1.03291(14) 0.0351(5) Uani 1 1 d . . . . .
H029 H 0.818672 0.520511 1.083783 0.042 Uiso 1 1 calc R U . . .
C02A C 0.55174(16) 0.66378(5) 1.04554(13) 0.0315(4) Uani 1 1 d . . . . .
H02P H 0.515855 0.680752 1.060105 0.038 Uiso 1 1 calc R U . . .
C02B C 0.94793(16) 0.55245(5) 0.73010(16) 0.0348(4) Uani 1 1 d . . . . .
H02Q H 0.956431 0.535117 0.691090 0.052 Uiso 1 1 calc R U . . .
H02R H 1.016145 0.561591 0.768795 0.052 Uiso 1 1 calc R U . . .
H02S H 0.903016 0.568940 0.688683 0.052 Uiso 1 1 calc R U . . .
C02C C 0.27408(15) 0.70440(5) 0.58794(15) 0.0325(4) Uani 1 1 d . . . . .
H02T H 0.249173 0.715201 0.526208 0.049 Uiso 1 1 calc R U . . .
H02U H 0.219176 0.704579 0.612129 0.049 Uiso 1 1 calc R U . . .
H02V H 0.292354 0.682362 0.580494 0.049 Uiso 1 1 calc R U . . .
C02D C 1.05011(16) 0.70080(5) 0.97381(15) 0.0361(5) Uani 1 1 d . . . . .
H02W H 1.049598 0.712840 1.026006 0.043 Uiso 1 1 calc R U . . .
C02E C 1.05378(15) 0.66795(5) 0.97857(14) 0.0317(4) Uani 1 1 d . . . . .
H02X H 1.057082 0.657649 1.034803 0.038 Uiso 1 1 calc R U . . .
C02F C 0.89463(16) 0.56542(5) 0.47607(15) 0.0305(4) Uani 1 1 d . . . . .
H02Y H 0.932646 0.568817 0.546075 0.037 Uiso 1 1 calc R U . . .
C02G C 0.13185(16) 0.64540(5) 0.34168(15) 0.0357(5) Uani 1 1 d . . . . .
H02Z H 0.180197 0.657026 0.397141 0.054 Uiso 1 1 calc R U . . .
H H 0.093744 0.629642 0.362306 0.054 Uiso 1 1 calc R U . . .
HA H 0.082497 0.660375 0.297350 0.054 Uiso 1 1 calc R U . . .
C02H C 1.16843(18) 0.60135(6) 0.94203(18) 0.0440(6) Uani 1 1 d . . . . .
H02 H 1.197196 0.607994 0.896312 0.066 Uiso 1 1 calc R U . . .
HB H 1.168768 0.578072 0.945827 0.066 Uiso 1 1 calc R U . . .
HC H 1.210888 0.610191 1.004773 0.066 Uiso 1 1 calc R U . . .
C02I C 0.81248(18) 0.53964(5) 0.46072(16) 0.0367(5) Uani 1 1 d . . . . .
H1 H 0.761552 0.547115 0.484942 0.055 Uiso 1 1 calc R U . . .
HD H 0.846189 0.520278 0.494736 0.055 Uiso 1 1 calc R U . . .
HE H 0.777070 0.535012 0.392641 0.055 Uiso 1 1 calc R U . . .
C02J C 0.38672(18) 0.62710(5) 0.18249(15) 0.0371(5) Uani 1 1 d . . . . .
H2 H 0.354357 0.638612 0.122171 0.056 Uiso 1 1 calc R U . . .
HF H 0.414873 0.606858 0.171637 0.056 Uiso 1 1 calc R U . . .
HG H 0.443157 0.639973 0.227704 0.056 Uiso 1 1 calc R U . . .
C2 C 0.30623(14) 0.59251(5) 0.45615(13) 0.0281(4) Uani 1 1 d . . . . .
C02L C 1.00896(16) 0.59986(5) 0.97540(14) 0.0324(4) Uani 1 1 d . . . . .
H3 H 1.049408 0.606986 1.040699 0.049 Uiso 1 1 calc R U . . .
HH H 1.009890 0.576560 0.972966 0.049 Uiso 1 1 calc R U . . .
HI H 0.936988 0.607280 0.954666 0.049 Uiso 1 1 calc R U . . .
C02M C 0.28257(17) 0.67915(4) 0.26863(14) 0.0330(4) Uani 1 1 d . . . . .
H4 H 0.226148 0.689755 0.216311 0.050 Uiso 1 1 calc R U . . .
HJ H 0.348924 0.683448 0.263770 0.050 Uiso 1 1 calc R U . . .
HK H 0.285290 0.687229 0.329465 0.050 Uiso 1 1 calc R U . . .
C02N C 0.4552(2) 0.56435(6) 1.00786(17) 0.0446(5) Uani 1 1 d . . . . .
H5 H 0.406501 0.577760 1.022627 0.067 Uiso 1 1 calc R U . . .
HL H 0.516828 0.560137 1.066248 0.067 Uiso 1 1 calc R U . . .
HM H 0.421386 0.544181 0.980519 0.067 Uiso 1 1 calc R U . . .
C02O C 0.40947(16) 0.52682(5) 0.66501(15) 0.0351(4) Uani 1 1 d . . . . .
H6 H 0.410324 0.542131 0.617181 0.053 Uiso 1 1 calc R U . . .
HN H 0.357139 0.533270 0.688783 0.053 Uiso 1 1 calc R U . . .
HO H 0.392263 0.505637 0.636223 0.053 Uiso 1 1 calc R U . . .
C02P C 0.9731(2) 0.55307(6) 0.4369(2) 0.0458(6) Uani 1 1 d . . . . .
H7 H 0.937432 0.549694 0.368177 0.069 Uiso 1 1 calc R U . . .
HP H 1.002856 0.532905 0.468020 0.069 Uiso 1 1 calc R U . . .
HQ H 1.028785 0.568733 0.449642 0.069 Uiso 1 1 calc R U . . .
C02Q C 0.96889(17) 0.51354(6) 0.85904(17) 0.0416(5) Uani 1 1 d . . . . .
H8 H 0.938883 0.505612 0.902578 0.062 Uiso 1 1 calc R U . . .
HR H 1.038033 0.522442 0.895828 0.062 Uiso 1 1 calc R U . . .
HS H 0.974882 0.495985 0.819512 0.062 Uiso 1 1 calc R U . . .
C02R C 0.9552(2) 0.73868(6) 0.68681(19) 0.0506(6) Uani 1 1 d . . . . .
H9 H 0.891992 0.725668 0.666635 0.076 Uiso 1 1 calc R U . . .
HT H 0.957924 0.749646 0.631525 0.076 Uiso 1 1 calc R U . . .
HU H 0.954330 0.754429 0.733589 0.076 Uiso 1 1 calc R U . . .
C02S C 1.1519(2) 0.73639(6) 0.76095(19) 0.0521(6) Uani 1 1 d . . . . .
H10 H 1.154099 0.752620 0.807573 0.078 Uiso 1 1 calc R U . . .
HV H 1.154834 0.746722 0.704852 0.078 Uiso 1 1 calc R U . . .
HW H 1.211460 0.722027 0.789247 0.078 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sn2 Sn1 2.85909(15) . ?
Sn2 P6 2.5707(4) . ?
Sn2 P2 2.5968(4) . ?
Sn2 C00H 2.1972(16) . ?
Sn1 P1 2.6726(4) . ?
Sn1 P8 2.5967(4) . ?
Fe2 P1 2.2918(5) . ?
Fe2 C00M 2.1251(17) . ?
Fe2 C00N 2.1035(17) . ?
Fe2 C00Q 2.1094(17) . ?
Fe2 C00R 2.1115(17) . ?
Fe2 C3 1.7746(19) . ?
Fe2 C013 2.1608(17) . ?
Fe2 C4 1.7695(18) . ?
Fe1 P4 2.3049(5) . ?
Fe1 C00X 2.1085(18) . ?
Fe1 C010 2.1502(17) . ?
Fe1 C011 2.0945(17) . ?
Fe1 C017 2.0995(18) . ?
Fe1 C01N 2.1009(17) . ?
Fe1 C1 1.767(2) . ?
Fe1 C2 1.771(2) . ?
P5 P4 2.1747(6) . ?
P5 P7 2.2054(6) . ?
P5 P1 2.2191(6) . ?
P4 P3 2.1950(6) . ?
P7 P6 2.2337(6) . ?
P7 P8 2.2008(6) . ?
P6 P3 2.2483(6) . ?
P1 P2 2.2644(6) . ?
P8 C00P 1.8481(17) . ?
P3 P2 2.2015(6) . ?
O3 C3 1.143(2) . ?
O4 C4 1.145(2) . ?
O1 C1 1.147(2) . ?
O2 C2 1.147(2) . ?
C00H C00U 1.411(2) . ?
C00H C014 1.411(2) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.384(3) . ?
C00I C014 1.402(2) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.383(3) . ?
C00K C00P 1.429(2) . ?
C00K C01C 1.513(2) . ?
C00K C01Q 1.393(2) . ?
C00L H00L 0.9500 . ?
C00L C00U 1.404(2) . ?
C00M C00R 1.438(2) . ?
C00M C00Z 1.494(2) . ?
C00M C013 1.423(2) . ?
C00N C00Q 1.445(3) . ?
C00N C00R 1.424(2) . ?
C00N C01R 1.500(3) . ?
C00O C00P 1.414(2) . ?
C00O C00S 1.505(2) . ?
C00O C01I 1.400(3) . ?
C00Q C013 1.423(3) . ?
C00Q C02C 1.500(2) . ?
C00R C00W 1.497(2) . ?
C00S C00Y 1.416(3) . ?
C00S C01G 1.410(3) . ?
C00T C015 1.399(3) . ?
C00T C019 1.520(3) . ?
C00T C01C 1.414(3) . ?
C00U C01V 1.508(2) . ?
C00W H00A 0.9800 . ?
C00W H00B 0.9800 . ?
C00W H00C 0.9800 . ?
C00X C010 1.410(3) . ?
C00X C01N 1.444(3) . ?
C00X C02G 1.504(3) . ?
C00Y C016 1.395(3) . ?
C00Y C01K 1.523(3) . ?
C00Z H00D 0.9800 . ?
C00Z H00E 0.9800 . ?
C00Z H00F 0.9800 . ?
C010 C017 1.424(3) . ?
C010 C02M 1.500(2) . ?
C011 C017 1.445(2) . ?
C011 C01N 1.413(3) . ?
C011 C01W 1.503(2) . ?
C012 H012 0.9500 . ?
C012 C01M 1.394(3) . ?
C012 C022 1.380(3) . ?
C013 C01H 1.496(3) . ?
C014 C01Z 1.512(2) . ?
C015 H015 0.9500 . ?
C015 C02A 1.375(3) . ?
C016 H016 0.9500 . ?
C016 C01E 1.382(3) . ?
C017 C02J 1.496(3) . ?
C018 H018 1.0000 . ?
C018 C01M 1.526(3) . ?
C018 C01X 1.530(3) . ?
C018 C026 1.523(2) . ?
C019 H019 1.0000 . ?
C019 C021 1.531(3) . ?
C019 C02N 1.536(3) . ?
C01A H01A 1.0000 . ?
C01A C01D 1.526(3) . ?
C01A C023 1.521(3) . ?
C01A C024 1.531(3) . ?
C01B H01B 0.9500 . ?
C01B C01E 1.381(3) . ?
C01B C01G 1.398(3) . ?
C01C C01D 1.410(3) . ?
C01D C01Y 1.399(3) . ?
C01E H01E 0.9500 . ?
C01G C01L 1.523(3) . ?
C01H H01C 0.9800 . ?
C01H H01D 0.9800 . ?
C01H H01F 0.9800 . ?
C01I H01I 0.9500 . ?
C01I C029 1.384(3) . ?
C01J H01J 1.0000 . ?
C01J C01U 1.521(3) . ?
C01J C02H 1.528(3) . ?
C01J C02L 1.532(3) . ?
C01K H01K 1.0000 . ?
C01K C028 1.534(3) . ?
C01K C02O 1.531(3) . ?
C01L H01L 1.0000 . ?
C01L C02B 1.530(3) . ?
C01L C02Q 1.533(3) . ?
C01M C01Z 1.419(2) . ?
C01N C01P 1.498(3) . ?
C01O C01Z 1.410(3) . ?
C01O C020 1.399(3) . ?
C01O C02F 1.521(3) . ?
C01P H01G 0.9800 . ?
C01P H01H 0.9800 . ?
C01P H01M 0.9800 . ?
C01Q H01Q 0.9500 . ?
C01Q C029 1.379(3) . ?
C01R H01N 0.9800 . ?
C01R H01O 0.9800 . ?
C01R H01P 0.9800 . ?
C01T C01V 1.407(3) . ?
C01T C025 1.525(3) . ?
C01T C027 1.396(3) . ?
C01U C01V 1.416(3) . ?
C01U C02E 1.394(3) . ?
C01W H01R 0.9800 . ?
C01W H01S 0.9800 . ?
C01W H01T 0.9800 . ?
C01X H01U 0.9800 . ?
C01X H01V 0.9800 . ?
C01X H01W 0.9800 . ?
C01Y H01Y 0.9500 . ?
C01Y C02A 1.384(3) . ?
C020 H020 0.9500 . ?
C020 C022 1.379(3) . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C022 H022 0.9500 . ?
C023 H02D 0.9800 . ?
C023 H02E 0.9800 . ?
C023 H02F 0.9800 . ?
C024 H02G 0.9800 . ?
C024 H02H 0.9800 . ?
C024 H02I 0.9800 . ?
C025 H025 1.0000 . ?
C025 C02R 1.528(3) . ?
C025 C02S 1.532(3) . ?
C026 H02J 0.9800 . ?
C026 H02K 0.9800 . ?
C026 H02L 0.9800 . ?
C027 H027 0.9500 . ?
C027 C02D 1.375(3) . ?
C028 H02M 0.9800 . ?
C028 H02N 0.9800 . ?
C028 H02O 0.9800 . ?
C029 H029 0.9500 . ?
C02A H02P 0.9500 . ?
C02B H02Q 0.9800 . ?
C02B H02R 0.9800 . ?
C02B H02S 0.9800 . ?
C02C H02T 0.9800 . ?
C02C H02U 0.9800 . ?
C02C H02V 0.9800 . ?
C02D H02W 0.9500 . ?
C02D C02E 1.382(3) . ?
C02E H02X 0.9500 . ?
C02F H02Y 1.0000 . ?
C02F C02I 1.530(3) . ?
C02F C02P 1.540(3) . ?
C02G H02Z 0.9800 . ?
C02G H 0.9800 . ?
C02G HA 0.9800 . ?
C02H H02 0.9800 . ?
C02H HB 0.9800 . ?
C02H HC 0.9800 . ?
C02I H1 0.9800 . ?
C02I HD 0.9800 . ?
C02I HE 0.9800 . ?
C02J H2 0.9800 . ?
C02J HF 0.9800 . ?
C02J HG 0.9800 . ?
C02L H3 0.9800 . ?
C02L HH 0.9800 . ?
C02L HI 0.9800 . ?
C02M H4 0.9800 . ?
C02M HJ 0.9800 . ?
C02M HK 0.9800 . ?
C02N H5 0.9800 . ?
C02N HL 0.9800 . ?
C02N HM 0.9800 . ?
C02O H6 0.9800 . ?
C02O HN 0.9800 . ?
C02O HO 0.9800 . ?
C02P H7 0.9800 . ?
C02P HP 0.9800 . ?
C02P HQ 0.9800 . ?
C02Q H8 0.9800 . ?
C02Q HR 0.9800 . ?
C02Q HS 0.9800 . ?
C02R H9 0.9800 . ?
C02R HT 0.9800 . ?
C02R HU 0.9800 . ?
C02S H10 0.9800 . ?
C02S HV 0.9800 . ?
C02S HW 0.9800 . ?

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
P6 Sn2 Sn1 106.616(10) . . ?
P6 Sn2 P2 84.429(14) . . ?
P2 Sn2 Sn1 89.673(10) . . ?
C00H Sn2 Sn1 133.26(5) . . ?
C00H Sn2 P6 112.77(5) . . ?
C00H Sn2 P2 117.68(4) . . ?
P1 Sn1 Sn2 74.309(9) . . ?
P8 Sn1 Sn2 93.774(10) . . ?
P8 Sn1 P1 81.853(13) . . ?
C00M Fe2 P1 106.26(5) . . ?
C00M Fe2 C013 38.77(7) . . ?
C00N Fe2 P1 153.38(5) . . ?
C00N Fe2 C00M 66.47(7) . . ?
C00N Fe2 C00Q 40.11(7) . . ?
C00N Fe2 C00R 39.50(7) . . ?
C00N Fe2 C013 65.93(7) . . ?
C00Q Fe2 P1 113.27(5) . . ?
C00Q Fe2 C00M 66.01(7) . . ?
C00Q Fe2 C00R 66.48(7) . . ?
C00Q Fe2 C013 38.92(7) . . ?
C00R Fe2 P1 144.96(5) . . ?
C00R Fe2 C00M 39.68(7) . . ?
C00R Fe2 C013 65.58(7) . . ?
C3 Fe2 P1 92.24(6) . . ?
C3 Fe2 C00M 156.72(7) . . ?
C3 Fe2 C00N 90.66(7) . . ?
C3 Fe2 C00Q 93.99(8) . . ?
C3 Fe2 C00R 122.75(7) . . ?
C3 Fe2 C013 128.85(8) . . ?
C013 Fe2 P1 92.09(5) . . ?
C4 Fe2 P1 87.71(6) . . ?
C4 Fe2 C00M 99.54(8) . . ?
C4 Fe2 C00N 118.38(8) . . ?
C4 Fe2 C00Q 156.75(8) . . ?
C4 Fe2 C00R 90.67(7) . . ?
C4 Fe2 C3 95.11(8) . . ?
C4 Fe2 C013 135.98(8) . . ?
C00X Fe1 P4 107.47(5) . . ?
C00X Fe1 C010 38.64(7) . . ?
C010 Fe1 P4 86.91(5) . . ?
C011 Fe1 P4 143.24(5) . . ?
C011 Fe1 C00X 66.75(7) . . ?
C011 Fe1 C010 66.00(7) . . ?
C011 Fe1 C017 40.31(7) . . ?
C011 Fe1 C01N 39.37(7) . . ?
C017 Fe1 P4 103.15(5) . . ?
C017 Fe1 C00X 66.39(7) . . ?
C017 Fe1 C010 39.13(7) . . ?
C017 Fe1 C01N 66.76(7) . . ?
C01N Fe1 P4 147.58(5) . . ?
C01N Fe1 C00X 40.13(7) . . ?
C01N Fe1 C010 65.67(7) . . ?
C1 Fe1 P4 89.59(6) . . ?
C1 Fe1 C00X 158.46(8) . . ?
C1 Fe1 C010 133.35(9) . . ?
C1 Fe1 C011 91.71(8) . . ?
C1 Fe1 C017 97.49(9) . . ?
C1 Fe1 C01N 121.55(8) . . ?
C1 Fe1 C2 99.17(9) . . ?
C2 Fe1 P4 93.85(6) . . ?
C2 Fe1 C00X 92.84(8) . . ?
C2 Fe1 C010 127.47(8) . . ?
C2 Fe1 C011 122.10(8) . . ?
C2 Fe1 C017 156.21(8) . . ?
C2 Fe1 C01N 90.00(8) . . ?
P4 P5 P7 103.31(2) . . ?
P4 P5 P1 96.22(2) . . ?
P7 P5 P1 103.33(2) . . ?
P5 P4 Fe1 111.05(2) . . ?
P5 P4 P3 98.47(2) . . ?
P3 P4 Fe1 114.31(2) . . ?
P5 P7 P6 105.86(2) . . ?
P8 P7 P5 89.77(2) . . ?
P8 P7 P6 118.80(2) . . ?
P7 P6 Sn2 101.792(19) . . ?
P7 P6 P3 101.19(2) . . ?
P3 P6 Sn2 83.752(18) . . ?
Fe2 P1 Sn1 118.692(17) . . ?
P5 P1 Sn1 109.940(19) . . ?
P5 P1 Fe2 111.78(2) . . ?
P5 P1 P2 104.82(2) . . ?
P2 P1 Sn1 102.226(18) . . ?
P2 P1 Fe2 108.03(2) . . ?
P7 P8 Sn1 107.947(19) . . ?
C00P P8 Sn1 112.86(6) . . ?
C00P P8 P7 113.91(6) . . ?
P4 P3 P6 108.42(2) . . ?
P4 P3 P2 94.33(2) . . ?
P2 P3 P6 102.57(2) . . ?
P1 P2 Sn2 86.652(17) . . ?
P3 P2 Sn2 84.051(18) . . ?
P3 P2 P1 102.03(2) . . ?
C00U C00H Sn2 117.13(12) . . ?
C00U C00H C014 119.02(15) . . ?
C014 C00H Sn2 123.59(12) . . ?
C00J C00I H00I 119.2 . . ?
C00J C00I C014 121.57(16) . . ?
C014 C00I H00I 119.2 . . ?
C00I C00J H00J 120.3 . . ?
C00L C00J C00I 119.36(16) . . ?
C00L C00J H00J 120.3 . . ?
C00P C00K C01C 122.97(15) . . ?
C01Q C00K C00P 120.27(16) . . ?
C01Q C00K C01C 115.89(15) . . ?
C00J C00L H00L 119.6 . . ?
C00J C00L C00U 120.77(17) . . ?
C00U C00L H00L 119.6 . . ?
C00R C00M Fe2 69.65(10) . . ?
C00R C00M C00Z 125.87(16) . . ?
C00Z C00M Fe2 129.48(12) . . ?
C013 C00M Fe2 71.97(10) . . ?
C013 C00M C00R 107.97(15) . . ?
C013 C00M C00Z 125.78(16) . . ?
C00Q C00N Fe2 70.16(10) . . ?
C00Q C00N C01R 125.27(16) . . ?
C00R C00N Fe2 70.55(10) . . ?
C00R C00N C00Q 107.51(15) . . ?
C00R C00N C01R 127.10(17) . . ?
C01R C00N Fe2 127.69(13) . . ?
C00P C00O C00S 126.59(15) . . ?
C01I C00O C00P 119.06(16) . . ?
C01I C00O C00S 113.98(16) . . ?
C00K C00P P8 113.01(12) . . ?
C00O C00P P8 128.53(13) . . ?
C00O C00P C00K 118.02(15) . . ?
C00N C00Q Fe2 69.73(10) . . ?
C00N C00Q C02C 125.88(17) . . ?
C013 C00Q Fe2 72.49(10) . . ?
C013 C00Q C00N 108.03(15) . . ?
C013 C00Q C02C 125.81(17) . . ?
C02C C00Q Fe2 128.11(13) . . ?
C00M C00R Fe2 70.67(9) . . ?
C00M C00R C00W 123.89(16) . . ?
C00N C00R Fe2 69.95(10) . . ?
C00N C00R C00M 108.14(15) . . ?
C00N C00R C00W 127.82(16) . . ?
C00W C00R Fe2 128.51(13) . . ?
C00Y C00S C00O 119.01(16) . . ?
C01G C00S C00O 120.46(16) . . ?
C01G C00S C00Y 119.85(16) . . ?
C015 C00T C019 118.77(17) . . ?
C015 C00T C01C 118.75(18) . . ?
C01C C00T C019 122.46(16) . . ?
C00H C00U C01V 123.23(15) . . ?
C00L C00U C00H 119.85(16) . . ?
C00L C00U C01V 116.50(15) . . ?
O3 C3 Fe2 173.34(16) . . ?
C00R C00W H00A 109.5 . . ?
C00R C00W H00B 109.5 . . ?
C00R C00W H00C 109.5 . . ?
H00A C00W H00B 109.5 . . ?
H00A C00W H00C 109.5 . . ?
H00B C00W H00C 109.5 . . ?
C010 C00X Fe1 72.28(10) . . ?
C010 C00X C01N 107.75(16) . . ?
C010 C00X C02G 124.32(18) . . ?
C01N C00X Fe1 69.65(10) . . ?
C01N C00X C02G 127.88(18) . . ?
C02G C00X Fe1 125.63(13) . . ?
C00S C00Y C01K 121.61(16) . . ?
C016 C00Y C00S 118.83(17) . . ?
C016 C00Y C01K 119.51(17) . . ?
C00M C00Z H00D 109.5 . . ?
C00M C00Z H00E 109.5 . . ?
C00M C00Z H00F 109.5 . . ?
H00D C00Z H00E 109.5 . . ?
H00D C00Z H00F 109.5 . . ?
H00E C00Z H00F 109.5 . . ?
C00X C010 Fe1 69.08(10) . . ?
C00X C010 C017 108.80(16) . . ?
C00X C010 C02M 124.29(18) . . ?
C017 C010 Fe1 68.51(10) . . ?
C017 C010 C02M 126.80(18) . . ?
C02M C010 Fe1 131.43(13) . . ?
C017 C011 Fe1 70.03(10) . . ?
C017 C011 C01W 127.07(17) . . ?
C01N C011 Fe1 70.56(10) . . ?
C01N C011 C017 107.88(15) . . ?
C01N C011 C01W 124.99(16) . . ?
C01W C011 Fe1 127.08(13) . . ?
C01M C012 H012 119.3 . . ?
C022 C012 H012 119.3 . . ?
C022 C012 C01M 121.45(18) . . ?
C00M C013 Fe2 69.26(10) . . ?
C00M C013 C00Q 108.26(16) . . ?
C00M C013 C01H 124.98(16) . . ?
C00Q C013 Fe2 68.59(10) . . ?
C00Q C013 C01H 126.33(17) . . ?
C01H C013 Fe2 133.68(12) . . ?
C00H C014 C01Z 123.55(15) . . ?
C00I C014 C00H 119.12(16) . . ?
C00I C014 C01Z 116.88(15) . . ?
C00T C015 H015 119.5 . . ?
C02A C015 C00T 120.95(18) . . ?
C02A C015 H015 119.5 . . ?
C00Y C016 H016 119.3 . . ?
C01E C016 C00Y 121.38(18) . . ?
C01E C016 H016 119.3 . . ?
C010 C017 Fe1 72.36(10) . . ?
C010 C017 C011 107.39(16) . . ?
C010 C017 C02J 125.67(17) . . ?
C011 C017 Fe1 69.66(10) . . ?
C011 C017 C02J 126.84(17) . . ?
C02J C017 Fe1 126.01(14) . . ?
C01M C018 H018 107.6 . . ?
C01M C018 C01X 110.49(16) . . ?
C01X C018 H018 107.6 . . ?
C026 C018 H018 107.6 . . ?
C026 C018 C01M 114.87(16) . . ?
C026 C018 C01X 108.40(16) . . ?
C00T C019 H019 107.8 . . ?
C00T C019 C021 112.04(16) . . ?
C00T C019 C02N 110.77(17) . . ?
C021 C019 H019 107.8 . . ?
C021 C019 C02N 110.59(17) . . ?
C02N C019 H019 107.8 . . ?
C01D C01A H01A 107.2 . . ?
C01D C01A C024 113.12(17) . . ?
C023 C01A H01A 107.2 . . ?
C023 C01A C01D 113.36(17) . . ?
C023 C01A C024 108.46(17) . . ?
C024 C01A H01A 107.2 . . ?
C01E C01B H01B 119.4 . . ?
C01E C01B C01G 121.23(18) . . ?
C01G C01B H01B 119.4 . . ?
C00T C01C C00K 116.53(16) . . ?
C01D C01C C00K 122.80(16) . . ?
C01D C01C C00T 120.41(16) . . ?
C01C C01D C01A 122.08(16) . . ?
C01Y C01D C01A 119.51(17) . . ?
C01Y C01D C01C 118.41(17) . . ?
C016 C01E H01E 120.2 . . ?
C01B C01E C016 119.68(17) . . ?
C01B C01E H01E 120.2 . . ?
O4 C4 Fe2 177.02(16) . . ?
C00S C01G C01L 122.29(16) . . ?
C01B C01G C00S 119.01(17) . . ?
C01B C01G C01L 118.69(17) . . ?
C013 C01H H01C 109.5 . . ?
C013 C01H H01D 109.5 . . ?
C013 C01H H01F 109.5 . . ?
H01C C01H H01D 109.5 . . ?
H01C C01H H01F 109.5 . . ?
H01D C01H H01F 109.5 . . ?
C00O C01I H01I 118.8 . . ?
C029 C01I C00O 122.36(18) . . ?
C029 C01I H01I 118.8 . . ?
C01U C01J H01J 107.5 . . ?
C01U C01J C02H 111.19(17) . . ?
C01U C01J C02L 114.05(16) . . ?
C02H C01J H01J 107.5 . . ?
C02H C01J C02L 108.78(16) . . ?
C02L C01J H01J 107.5 . . ?
C00Y C01K H01K 107.6 . . ?
C00Y C01K C028 111.31(16) . . ?
C00Y C01K C02O 113.22(16) . . ?
C028 C01K H01K 107.6 . . ?
C02O C01K H01K 107.6 . . ?
C02O C01K C028 109.37(17) . . ?
C01G C01L H01L 107.8 . . ?
C01G C01L C02B 112.36(16) . . ?
C01G C01L C02Q 111.92(16) . . ?
C02B C01L H01L 107.8 . . ?
C02B C01L C02Q 108.92(17) . . ?
C02Q C01L H01L 107.8 . . ?
C012 C01M C018 119.66(16) . . ?
C012 C01M C01Z 118.72(17) . . ?
C01Z C01M C018 121.45(16) . . ?
C00X C01N Fe1 70.22(10) . . ?
C00X C01N C01P 126.42(17) . . ?
C011 C01N Fe1 70.07(10) . . ?
C011 C01N C00X 108.02(16) . . ?
C011 C01N C01P 125.43(17) . . ?
C01P C01N Fe1 128.49(13) . . ?
C01Z C01O C02F 122.54(17) . . ?
C020 C01O C01Z 118.71(17) . . ?
C020 C01O C02F 118.66(17) . . ?
C01N C01P H01G 109.5 . . ?
C01N C01P H01H 109.5 . . ?
C01N C01P H01M 109.5 . . ?
H01G C01P H01H 109.5 . . ?
H01G C01P H01M 109.5 . . ?
H01H C01P H01M 109.5 . . ?
C00K C01Q H01Q 119.4 . . ?
C029 C01Q C00K 121.29(17) . . ?
C029 C01Q H01Q 119.4 . . ?
C00N C01R H01N 109.5 . . ?
C00N C01R H01O 109.5 . . ?
C00N C01R H01P 109.5 . . ?
H01N C01R H01O 109.5 . . ?
H01N C01R H01P 109.5 . . ?
H01O C01R H01P 109.5 . . ?
O1 C1 Fe1 175.09(19) . . ?
C01V C01T C025 122.58(17) . . ?
C027 C01T C01V 119.20(18) . . ?
C027 C01T C025 118.20(18) . . ?
C01V C01U C01J 121.16(16) . . ?
C02E C01U C01J 120.22(17) . . ?
C02E C01U C01V 118.62(18) . . ?
C01T C01V C00U 118.02(16) . . ?
C01T C01V C01U 119.87(17) . . ?
C01U C01V C00U 122.02(16) . . ?
C011 C01W H01R 109.5 . . ?
C011 C01W H01S 109.5 . . ?
C011 C01W H01T 109.5 . . ?
H01R C01W H01S 109.5 . . ?
H01R C01W H01T 109.5 . . ?
H01S C01W H01T 109.5 . . ?
C018 C01X H01U 109.5 . . ?
C018 C01X H01V 109.5 . . ?
C018 C01X H01W 109.5 . . ?
H01U C01X H01V 109.5 . . ?
H01U C01X H01W 109.5 . . ?
H01V C01X H01W 109.5 . . ?
C01D C01Y H01Y 119.4 . . ?
C02A C01Y C01D 121.15(19) . . ?
C02A C01Y H01Y 119.4 . . ?
C01M C01Z C014 117.71(15) . . ?
C01O C01Z C014 122.11(16) . . ?
C01O C01Z C01M 119.87(16) . . ?
C01O C020 H020 119.3 . . ?
C022 C020 C01O 121.47(19) . . ?
C022 C020 H020 119.3 . . ?
C019 C021 H02A 109.5 . . ?
C019 C021 H02B 109.5 . . ?
C019 C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C012 C022 H022 120.2 . . ?
C020 C022 C012 119.63(18) . . ?
C020 C022 H022 120.2 . . ?
C01A C023 H02D 109.5 . . ?
C01A C023 H02E 109.5 . . ?
C01A C023 H02F 109.5 . . ?
H02D C023 H02E 109.5 . . ?
H02D C023 H02F 109.5 . . ?
H02E C023 H02F 109.5 . . ?
C01A C024 H02G 109.5 . . ?
C01A C024 H02H 109.5 . . ?
C01A C024 H02I 109.5 . . ?
H02G C024 H02H 109.5 . . ?
H02G C024 H02I 109.5 . . ?
H02H C024 H02I 109.5 . . ?
C01T C025 H025 107.7 . . ?
C01T C025 C02R 111.40(18) . . ?
C01T C025 C02S 110.60(18) . . ?
C02R C025 H025 107.7 . . ?
C02R C025 C02S 111.6(2) . . ?
C02S C025 H025 107.7 . . ?
C018 C026 H02J 109.5 . . ?
C018 C026 H02K 109.5 . . ?
C018 C026 H02L 109.5 . . ?
H02J C026 H02K 109.5 . . ?
H02J C026 H02L 109.5 . . ?
H02K C026 H02L 109.5 . . ?
C01T C027 H027 119.5 . . ?
C02D C027 C01T 120.99(19) . . ?
C02D C027 H027 119.5 . . ?
C01K C028 H02M 109.5 . . ?
C01K C028 H02N 109.5 . . ?
C01K C028 H02O 109.5 . . ?
H02M C028 H02N 109.5 . . ?
H02M C028 H02O 109.5 . . ?
H02N C028 H02O 109.5 . . ?
C01I C029 H029 120.6 . . ?
C01Q C029 C01I 118.74(18) . . ?
C01Q C029 H029 120.6 . . ?
C015 C02A C01Y 120.27(18) . . ?
C015 C02A H02P 119.9 . . ?
C01Y C02A H02P 119.9 . . ?
C01L C02B H02Q 109.5 . . ?
C01L C02B H02R 109.5 . . ?
C01L C02B H02S 109.5 . . ?
H02Q C02B H02R 109.5 . . ?
H02Q C02B H02S 109.5 . . ?
H02R C02B H02S 109.5 . . ?
C00Q C02C H02T 109.5 . . ?
C00Q C02C H02U 109.5 . . ?
C00Q C02C H02V 109.5 . . ?
H02T C02C H02U 109.5 . . ?
H02T C02C H02V 109.5 . . ?
H02U C02C H02V 109.5 . . ?
C027 C02D H02W 120.0 . . ?
C027 C02D C02E 120.01(19) . . ?
C02E C02D H02W 120.0 . . ?
C01U C02E H02X 119.4 . . ?
C02D C02E C01U 121.28(19) . . ?
C02D C02E H02X 119.4 . . ?
C01O C02F H02Y 108.1 . . ?
C01O C02F C02I 113.48(18) . . ?
C01O C02F C02P 110.63(17) . . ?
C02I C02F H02Y 108.1 . . ?
C02I C02F C02P 108.24(17) . . ?
C02P C02F H02Y 108.1 . . ?
C00X C02G H02Z 109.5 . . ?
C00X C02G H 109.5 . . ?
C00X C02G HA 109.5 . . ?
H02Z C02G H 109.5 . . ?
H02Z C02G HA 109.5 . . ?
H C02G HA 109.5 . . ?
C01J C02H H02 109.5 . . ?
C01J C02H HB 109.5 . . ?
C01J C02H HC 109.5 . . ?
H02 C02H HB 109.5 . . ?
H02 C02H HC 109.5 . . ?
HB C02H HC 109.5 . . ?
C02F C02I H1 109.5 . . ?
C02F C02I HD 109.5 . . ?
C02F C02I HE 109.5 . . ?
H1 C02I HD 109.5 . . ?
H1 C02I HE 109.5 . . ?
HD C02I HE 109.5 . . ?
C017 C02J H2 109.5 . . ?
C017 C02J HF 109.5 . . ?
C017 C02J HG 109.5 . . ?
H2 C02J HF 109.5 . . ?
H2 C02J HG 109.5 . . ?
HF C02J HG 109.5 . . ?
O2 C2 Fe1 172.82(17) . . ?
C01J C02L H3 109.5 . . ?
C01J C02L HH 109.5 . . ?
C01J C02L HI 109.5 . . ?
H3 C02L HH 109.5 . . ?
H3 C02L HI 109.5 . . ?
HH C02L HI 109.5 . . ?
C010 C02M H4 109.5 . . ?
C010 C02M HJ 109.5 . . ?
C010 C02M HK 109.5 . . ?
H4 C02M HJ 109.5 . . ?
H4 C02M HK 109.5 . . ?
HJ C02M HK 109.5 . . ?
C019 C02N H5 109.5 . . ?
C019 C02N HL 109.5 . . ?
C019 C02N HM 109.5 . . ?
H5 C02N HL 109.5 . . ?
H5 C02N HM 109.5 . . ?
HL C02N HM 109.5 . . ?
C01K C02O H6 109.5 . . ?
C01K C02O HN 109.5 . . ?
C01K C02O HO 109.5 . . ?
H6 C02O HN 109.5 . . ?
H6 C02O HO 109.5 . . ?
HN C02O HO 109.5 . . ?
C02F C02P H7 109.5 . . ?
C02F C02P HP 109.5 . . ?
C02F C02P HQ 109.5 . . ?
H7 C02P HP 109.5 . . ?
H7 C02P HQ 109.5 . . ?
HP C02P HQ 109.5 . . ?
C01L C02Q H8 109.5 . . ?
C01L C02Q HR 109.5 . . ?
C01L C02Q HS 109.5 . . ?
H8 C02Q HR 109.5 . . ?
H8 C02Q HS 109.5 . . ?
HR C02Q HS 109.5 . . ?
C025 C02R H9 109.5 . . ?
C025 C02R HT 109.5 . . ?
C025 C02R HU 109.5 . . ?
H9 C02R HT 109.5 . . ?
H9 C02R HU 109.5 . . ?
HT C02R HU 109.5 . . ?
C025 C02S H10 109.5 . . ?
C025 C02S HV 109.5 . . ?
C025 C02S HW 109.5 . . ?
H10 C02S HV 109.5 . . ?
H10 C02S HW 109.5 . . ?
HV C02S HW 109.5 . . ?

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
Sn2 C00H C00U C00L 169.96(13) . . . . ?
Sn2 C00H C00U C01V -17.7(2) . . . . ?
Sn2 C00H C014 C00I -168.15(12) . . . . ?
Sn2 C00H C014 C01Z 19.7(2) . . . . ?
Sn1 P8 C00P C00K 73.58(13) . . . . ?
Sn1 P8 C00P C00O -114.29(15) . . . . ?
Fe2 C00M C00R C00N 60.18(12) . . . . ?
Fe2 C00M C00R C00W -124.00(17) . . . . ?
Fe2 C00M C013 C00Q -57.59(12) . . . . ?
Fe2 C00M C013 C01H 129.52(17) . . . . ?
Fe2 C00N C00Q C013 62.77(12) . . . . ?
Fe2 C00N C00Q C02C -123.01(18) . . . . ?
Fe2 C00N C00R C00M -60.63(12) . . . . ?
Fe2 C00N C00R C00W 123.76(19) . . . . ?
Fe2 C00Q C013 C00M 58.00(12) . . . . ?
Fe2 C00Q C013 C01H -129.23(17) . . . . ?
Fe1 C00X C010 C017 57.02(12) . . . . ?
Fe1 C00X C010 C02M -126.64(17) . . . . ?
Fe1 C00X C01N C011 -60.14(12) . . . . ?
Fe1 C00X C01N C01P 123.82(18) . . . . ?
Fe1 C010 C017 C011 61.19(12) . . . . ?
Fe1 C010 C017 C02J -122.1(2) . . . . ?
Fe1 C011 C017 C010 -62.95(12) . . . . ?
Fe1 C011 C017 C02J 120.4(2) . . . . ?
Fe1 C011 C01N C00X 60.23(12) . . . . ?
Fe1 C011 C01N C01P -123.68(18) . . . . ?
P7 P8 C00P C00K -162.87(11) . . . . ?
P7 P8 C00P C00O 9.26(18) . . . . ?
C00H C00U C01V C01T -85.2(2) . . . . ?
C00H C00U C01V C01U 98.4(2) . . . . ?
C00H C014 C01Z C01M 73.9(2) . . . . ?
C00H C014 C01Z C01O -112.59(19) . . . . ?
C00I C00J C00L C00U 4.3(3) . . . . ?
C00I C014 C01Z C01M -98.40(19) . . . . ?
C00I C014 C01Z C01O 75.1(2) . . . . ?
C00J C00I C014 C00H -2.2(3) . . . . ?
C00J C00I C014 C01Z 170.39(16) . . . . ?
C00J C00L C00U C00H -0.7(3) . . . . ?
C00J C00L C00U C01V -173.61(16) . . . . ?
C00K C01C C01D C01A 2.8(3) . . . . ?
C00K C01C C01D C01Y -176.61(16) . . . . ?
C00K C01Q C029 C01I -3.1(3) . . . . ?
C00L C00U C01V C01T 87.4(2) . . . . ?
C00L C00U C01V C01U -89.0(2) . . . . ?
C00N C00Q C013 Fe2 -61.00(12) . . . . ?
C00N C00Q C013 C00M -3.01(19) . . . . ?
C00N C00Q C013 C01H 169.76(16) . . . . ?
C00O C00S C00Y C016 -171.76(16) . . . . ?
C00O C00S C00Y C01K 5.7(2) . . . . ?
C00O C00S C01G C01B 170.13(16) . . . . ?
C00O C00S C01G C01L -8.9(3) . . . . ?
C00O C01I C029 C01Q 1.8(3) . . . . ?
C00P C00K C01C C00T 80.2(2) . . . . ?
C00P C00K C01C C01D -105.5(2) . . . . ?
C00P C00K C01Q C029 0.1(3) . . . . ?
C00P C00O C00S C00Y -77.6(2) . . . . ?
C00P C00O C00S C01G 111.9(2) . . . . ?
C00P C00O C01I C029 2.7(3) . . . . ?
C00Q C00N C00R Fe2 60.74(12) . . . . ?
C00Q C00N C00R C00M 0.11(19) . . . . ?
C00Q C00N C00R C00W -175.50(17) . . . . ?
C00R C00M C013 Fe2 60.66(12) . . . . ?
C00R C00M C013 C00Q 3.07(19) . . . . ?
C00R C00M C013 C01H -169.82(16) . . . . ?
C00R C00N C00Q Fe2 -60.99(12) . . . . ?
C00R C00N C00Q C013 1.78(19) . . . . ?
C00R C00N C00Q C02C 176.00(17) . . . . ?
C00S C00O C00P P8 -4.8(3) . . . . ?
C00S C00O C00P C00K 166.95(17) . . . . ?
C00S C00O C01I C029 -170.8(2) . . . . ?
C00S C00Y C016 C01E 2.0(3) . . . . ?
C00S C00Y C01K C028 -84.6(2) . . . . ?
C00S C00Y C01K C02O 151.71(17) . . . . ?
C00S C01G C01L C02B -137.97(17) . . . . ?
C00S C01G C01L C02Q 99.1(2) . . . . ?
C00T C015 C02A C01Y -1.5(3) . . . . ?
C00T C01C C01D C01A 176.81(16) . . . . ?
C00T C01C C01D C01Y -2.6(3) . . . . ?
C00U C00H C014 C00I 5.8(2) . . . . ?
C00U C00H C014 C01Z -166.33(15) . . . . ?
C00X C010 C017 Fe1 -57.36(12) . . . . ?
C00X C010 C017 C011 3.8(2) . . . . ?
C00X C010 C017 C02J -179.44(18) . . . . ?
C00Y C00S C01G C01B -0.4(2) . . . . ?
C00Y C00S C01G C01L -179.42(16) . . . . ?
C00Y C016 C01E C01B -1.3(3) . . . . ?
C00Z C00M C00R Fe2 124.66(17) . . . . ?
C00Z C00M C00R C00N -175.16(16) . . . . ?
C00Z C00M C00R C00W 0.7(3) . . . . ?
C00Z C00M C013 Fe2 -126.13(17) . . . . ?
C00Z C00M C013 C00Q 176.28(16) . . . . ?
C00Z C00M C013 C01H 3.4(3) . . . . ?
C010 C00X C01N Fe1 62.64(12) . . . . ?
C010 C00X C01N C011 2.50(19) . . . . ?
C010 C00X C01N C01P -173.54(17) . . . . ?
C012 C01M C01Z C014 176.68(15) . . . . ?
C012 C01M C01Z C01O 3.0(2) . . . . ?
C013 C00M C00R Fe2 -62.14(12) . . . . ?
C013 C00M C00R C00N -1.96(19) . . . . ?
C013 C00M C00R C00W 173.86(16) . . . . ?
C014 C00H C00U C00L -4.4(2) . . . . ?
C014 C00H C00U C01V 168.02(16) . . . . ?
C014 C00I C00J C00L -2.9(3) . . . . ?
C015 C00T C019 C021 58.3(2) . . . . ?
C015 C00T C019 C02N -65.7(2) . . . . ?
C015 C00T C01C C00K 176.70(15) . . . . ?
C015 C00T C01C C01D 2.3(3) . . . . ?
C016 C00Y C01K C028 92.8(2) . . . . ?
C016 C00Y C01K C02O -30.9(2) . . . . ?
C017 C011 C01N Fe1 -60.36(12) . . . . ?
C017 C011 C01N C00X -0.14(19) . . . . ?
C017 C011 C01N C01P 175.95(17) . . . . ?
C018 C01M C01Z C014 1.4(2) . . . . ?
C018 C01M C01Z C01O -172.25(16) . . . . ?
C019 C00T C015 C02A 178.28(17) . . . . ?
C019 C00T C01C C00K -1.8(2) . . . . ?
C019 C00T C01C C01D -176.15(16) . . . . ?
C01A C01D C01Y C02A -178.58(17) . . . . ?
C01B C01G C01L C02B 43.0(2) . . . . ?
C01B C01G C01L C02Q -80.0(2) . . . . ?
C01C C00K C00P P8 8.4(2) . . . . ?
C01C C00K C00P C00O -164.59(16) . . . . ?
C01C C00K C01Q C029 169.74(19) . . . . ?
C01C C00T C015 C02A -0.2(3) . . . . ?
C01C C00T C019 C021 -123.26(18) . . . . ?
C01C C00T C019 C02N 112.7(2) . . . . ?
C01C C01D C01Y C02A 0.8(3) . . . . ?
C01D C01Y C02A C015 1.2(3) . . . . ?
C01E C01B C01G C00S 1.0(3) . . . . ?
C01E C01B C01G C01L -179.85(17) . . . . ?
C01G C00S C00Y C016 -1.1(2) . . . . ?
C01G C00S C00Y C01K 176.31(16) . . . . ?
C01G C01B C01E C016 -0.2(3) . . . . ?
C01I C00O C00P P8 -177.40(15) . . . . ?
C01I C00O C00P C00K -5.6(3) . . . . ?
C01I C00O C00S C00Y 95.3(2) . . . . ?
C01I C00O C00S C01G -75.2(2) . . . . ?
C01J C01U C01V C00U -2.1(2) . . . . ?
C01J C01U C01V C01T -178.51(16) . . . . ?
C01J C01U C02E C02D -179.98(18) . . . . ?
C01K C00Y C016 C01E -175.49(17) . . . . ?
C01M C012 C022 C020 -2.2(3) . . . . ?
C01N C00X C010 Fe1 -60.94(12) . . . . ?
C01N C00X C010 C017 -3.9(2) . . . . ?
C01N C00X C010 C02M 172.41(16) . . . . ?
C01N C011 C017 Fe1 60.70(12) . . . . ?
C01N C011 C017 C010 -2.2(2) . . . . ?
C01N C011 C017 C02J -178.92(18) . . . . ?
C01O C020 C022 C012 0.6(3) . . . . ?
C01Q C00K C00P P8 177.36(14) . . . . ?
C01Q C00K C00P C00O 4.3(3) . . . . ?
C01Q C00K C01C C00T -89.1(2) . . . . ?
C01Q C00K C01C C01D 85.1(2) . . . . ?
C01R C00N C00Q Fe2 122.75(18) . . . . ?
C01R C00N C00Q C013 -174.47(16) . . . . ?
C01R C00N C00Q C02C -0.3(3) . . . . ?
C01R C00N C00R Fe2 -123.09(19) . . . . ?
C01R C00N C00R C00M 176.27(17) . . . . ?
C01R C00N C00R C00W 0.7(3) . . . . ?
C01T C027 C02D C02E -0.1(3) . . . . ?
C01V C01T C025 C02R 120.9(2) . . . . ?
C01V C01T C025 C02S -114.4(2) . . . . ?
C01V C01T C027 C02D 1.5(3) . . . . ?
C01V C01U C02E C02D 0.9(3) . . . . ?
C01W C011 C017 Fe1 -121.97(18) . . . . ?
C01W C011 C017 C010 175.09(17) . . . . ?
C01W C011 C017 C02J -1.6(3) . . . . ?
C01W C011 C01N Fe1 122.23(17) . . . . ?
C01W C011 C01N C00X -177.54(16) . . . . ?
C01W C011 C01N C01P -1.4(3) . . . . ?
C01X C018 C01M C012 -93.0(2) . . . . ?
C01X C018 C01M C01Z 82.2(2) . . . . ?
C01Z C01O C020 C022 2.7(3) . . . . ?
C01Z C01O C02F C02I 140.90(18) . . . . ?
C01Z C01O C02F C02P -97.2(2) . . . . ?
C020 C01O C01Z C014 -177.92(16) . . . . ?
C020 C01O C01Z C01M -4.5(3) . . . . ?
C020 C01O C02F C02I -42.6(2) . . . . ?
C020 C01O C02F C02P 79.2(2) . . . . ?
C022 C012 C01M C018 175.74(17) . . . . ?
C022 C012 C01M C01Z 0.4(3) . . . . ?
C023 C01A C01D C01C 158.46(17) . . . . ?
C023 C01A C01D C01Y -22.2(2) . . . . ?
C024 C01A C01D C01C -77.5(2) . . . . ?
C024 C01A C01D C01Y 101.9(2) . . . . ?
C025 C01T C01V C00U -0.2(3) . . . . ?
C025 C01T C01V C01U 176.32(17) . . . . ?
C025 C01T C027 C02D -176.67(19) . . . . ?
C026 C018 C01M C012 30.0(2) . . . . ?
C026 C018 C01M C01Z -154.84(16) . . . . ?
C027 C01T C01V C00U -178.31(16) . . . . ?
C027 C01T C01V C01U -1.8(3) . . . . ?
C027 C01T C025 C02R -60.9(2) . . . . ?
C027 C01T C025 C02S 63.7(2) . . . . ?
C027 C02D C02E C01U -1.2(3) . . . . ?
C02C C00Q C013 Fe2 124.77(18) . . . . ?
C02C C00Q C013 C00M -177.23(17) . . . . ?
C02C C00Q C013 C01H -4.5(3) . . . . ?
C02E C01U C01V C00U 176.99(16) . . . . ?
C02E C01U C01V C01T 0.6(3) . . . . ?
C02F C01O C01Z C014 -1.5(3) . . . . ?
C02F C01O C01Z C01M 171.94(16) . . . . ?
C02F C01O C020 C022 -173.86(18) . . . . ?
C02G C00X C010 Fe1 121.49(18) . . . . ?
C02G C00X C010 C017 178.51(17) . . . . ?
C02G C00X C010 C02M -5.1(3) . . . . ?
C02G C00X C01N Fe1 -119.91(19) . . . . ?
C02G C00X C01N C011 179.95(18) . . . . ?
C02G C00X C01N C01P 3.9(3) . . . . ?
C02H C01J C01U C01V 84.6(2) . . . . ?
C02H C01J C01U C02E -94.6(2) . . . . ?
C02L C01J C01U C01V -152.01(17) . . . . ?
C02L C01J C01U C02E 28.9(2) . . . . ?
C02M C010 C017 Fe1 126.42(18) . . . . ?
C02M C010 C017 C011 -172.39(17) . . . . ?
C02M C010 C017 C02J 4.3(3) . . . . ?

_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 1.218
_oxdiff_exptl_absorpt_empirical_full_min 0.850
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fg78_p21_c
_database_code_depnum_ccdc_archive 'CCDC 2529874'
loop_
_audit_author_name
_audit_author_address
'Franziska Gilch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2026-02-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[(DippBDI)Mg(THF)][CpFe(η5-P4CO)]'
_chemical_formula_moiety         'C39 H54 Fe Mg N2 O2 P4, 0.5[C7H8]'
_chemical_formula_sum            'C42.50 H58 Fe Mg N2 O2 P4'
_chemical_formula_weight         832.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H56 Fe Mg N2 O2 P4'
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   18.66380(10)
_cell_length_b                   14.16700(10)
_cell_length_c                   16.45870(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.0340(10)
_cell_angle_gamma                90
_cell_volume                     4319.09(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40816
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.6220
_cell_measurement_theta_min      2.3660
_shelx_estimated_absorpt_T_max   0.769
_shelx_estimated_absorpt_T_min   0.544
_exptl_absorpt_coefficient_mu    4.625
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
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_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 1 1 0.0313
3 8 -4 0.0839
-12 -1 -1 0.0238
-5 5 -7 0.0548
-3 -7 -6 0.0277
5 -3 8 0.0519
5 4 8 0.0646
1 9 2 0.0961
-1 0 -10 0.0391
2 -7 -7 0.0297
8 -4 -8 0.0286
9 3 -7 0.0397
-7 -5 7 0.0677
-1 -8 6 0.0562

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
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
11.7951 1.0829 0.8008 -0.2787 0.9315 0.2336
2.9571 8.4635 -3.5603 -0.1398 0.4817 -0.8651
-11.8029 -0.7519 -0.9536 0.2761 -0.9221 -0.2712
-4.8936 4.9537 -7.3058 0.4501 -0.1544 -0.8796
-3.4129 -6.5392 -6.4688 0.9042 -0.3197 0.2833
5.2944 -3.2515 8.1938 -0.6114 0.2118 0.7624
4.5488 4.2793 8.0120 -0.9431 0.3320 0.0204
0.7159 8.9282 2.3954 -0.6360 0.2274 -0.7375
-1.2398 0.4661 -10.3993 0.8755 0.0726 -0.4778
1.6857 -7.0851 -6.7830 0.8877 0.0694 0.4552
7.6938 -3.9072 -7.6709 0.7309 0.6248 0.2746
9.0002 3.3189 -6.9500 0.3095 0.8840 -0.3504
-7.2374 -4.9002 7.1360 -0.2741 -0.7864 0.5536
-0.5749 -7.7788 5.6908 -0.1053 -0.3127 0.9440

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            92304
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.382
_diffrn_reflns_theta_min         2.385
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  72.00   0.50    0.81    --   62.92-100.00-132.00   96
  2  ω    -53.00 -27.00   0.50    0.81    --  -63.82 100.00 -27.00   52
  3  ω    -84.00 -59.00   0.50    0.81    --  -73.68 100.00 -27.00   50
  4  ω     39.00  82.00   0.50    0.81    --   75.87-100.00-132.00   86
  5  ω    -87.00 -62.00   0.50    0.81    --  -76.65 100.00 -27.00   50
  6  ω    -63.00 -38.00   0.50    0.81    --  -26.00 -71.00 -14.58   50
  7  ω     36.00  62.00   0.50    0.81    --   30.00  72.00 -55.13   52
  8  ω     48.00  73.00   0.50    0.81    --   42.00  72.00 -35.15   50
  9  ω     58.00  83.00   0.50    0.81    --   50.00  68.00 -19.23   50
 10  ω     57.00  82.00   0.50    0.81    --   50.00  71.00 -10.16   50
 11  ω     61.00  86.00   0.50    0.81    --   54.00  71.00   2.72   50
 12  ω     67.00  92.00   0.50    0.81    --   58.00  64.00 -32.98   50
 13  ω     64.00  89.00   0.50    0.81    --   58.00  72.00  14.16   50
 14  ω     68.00  98.00   0.50    0.81    --   62.00  72.00  18.36   60
 15  ω     65.00  96.00   0.50    0.81    --   62.92   0.00  60.00   62
 16  ω     27.00  60.00   0.50    0.81    --   62.92   0.00  60.00   66
 17  ω     24.00  70.00   0.50    0.81    --   62.92-125.00 -60.00   92
 18  ω     28.00  63.00   0.50    0.81    --   62.92 -95.00 -30.00   70
 19  ω     32.00  69.00   0.50    0.81    --   62.92  15.00-180.00   74
 20  ω     46.00  71.00   0.50    0.81    --   62.92 -95.00  60.00   50
 21  ω    -88.00 -58.00   0.50    0.81    --  -63.82 125.00  60.00   60
 22  ω    -90.00 -22.00   0.50    0.81    --  -63.82 125.00  90.00  136
 23  ω    -53.00 -27.00   0.50    0.81    --  -63.82 125.00  60.00   52
 24  ω   -101.00 -75.00   0.50    0.81    --  -70.00 -74.00 -23.88   52
 25  ω   -108.00 -79.00   0.50    0.81    --  -70.00 -64.00-112.26   58
 26  ω    -69.00 -36.00   0.50    0.81    --  -73.68   0.00 -30.00   66
 27  ω   -110.00 -74.00   0.50    0.81    --  -73.68   0.00 -30.00   72
 28  ω   -114.00 -82.00   0.50    0.81    --  -74.00 -65.00 -70.64   64
 29  ω   -110.00 -78.00   0.50    0.81    --  -74.00 -75.00 -39.93   64
 30  ω   -106.00 -80.00   0.50    0.81    --  -78.00 -78.00 -47.64   52
 31  ω   -105.00 -80.00   0.50    0.81    --  -78.00 -78.00 -16.75   50
 32  ω   -108.00 -79.00   0.50    0.81    --  -78.25 -81.00 -37.99   58
 33  ω    -78.00 -46.00   0.50    0.81    --  -78.25  98.00 -93.25   64
 34  ω   -107.00 -81.00   0.50    0.81    --  -78.25 -83.00 126.65   52
 35  ω   -104.00 -79.00   0.50    0.81    --  -78.25 -84.00  33.62   50
 36  ω   -104.00 -79.00   0.50    0.81    --  -78.25 -84.00   5.67   50
 37  ω   -111.00 -85.00   0.50    0.81    --  -78.25 -80.00 179.16   52
 38  ω    -76.00 -40.00   0.50    0.81    --  -78.25 123.00 -66.86   72
 39  ω   -108.00 -81.00   0.50    0.81    --  -78.25 -77.00 145.50   54
 40  ω   -116.00 -91.00   0.50    0.81    --  -78.25 -70.00  28.38   50
 41  ω   -106.00 -80.00   0.50    0.81    --  -78.25 -85.00 -78.86   52
 42  ω    -61.00 -36.00   0.50    0.81    --  -78.25 121.00-108.89   50
 43  ω   -110.00 -84.00   0.50    0.81    --  -78.25 -72.00  10.29   52
 44  ω    -96.00 -70.00   0.50    0.81    --  -78.25 121.00-108.89   52
 45  ω    -73.00 -48.00   0.50    0.81    --  -78.25 111.00 -44.78   50
 46  ω   -113.00 -87.00   0.50    0.81    --  -78.25 -83.00-163.55   52
 47  ω   -105.00 -80.00   0.50    0.81    --  -78.25 -79.00   6.49   50
 48  ω    -68.00 -39.00   0.50    0.81    --  -78.25 113.00-118.12   58
 49  ω    -97.00 -72.00   0.50    0.81    --  -78.25 113.00-118.12   50
 50  ω    -90.00 -39.00   0.50    0.81    --  -78.25 102.00-127.24  102
 51  ω   -112.00 -80.00   0.50    0.81    --  -78.25 -79.00 -64.10   64
 52  ω    -79.00 -44.00   0.50    0.81    --  -78.25 113.00 -94.45   70
 53  ω   -104.00 -44.00   0.50    0.81    --  -78.25-172.00 -54.55  120
 54  ω   -105.00 -79.00   0.50    0.81    --  -78.25 -85.00 -64.00   52
 55  ω   -113.00 -81.00   0.50    0.81    --  -78.25 -78.00 -20.70   64
 56  ω    -99.00 -59.00   0.50    0.81    --  -78.25 119.00-173.47   80
 57  ω     40.00  81.00   0.50    0.81    --   79.75  -4.00-170.64   82
 58  ω     96.00 123.00   0.50    0.81    --   79.75  10.00 -66.04   54
 59  ω     39.00  95.00   0.50    0.81    --   79.75-119.00   8.75  112
 60  ω     65.00  93.00   0.50    0.81    --   79.75  10.00 -66.04   56
 61  ω     41.00 116.00   0.50    0.81    --   79.75  -2.00  67.12  150
 62  ω     61.00 103.00   0.50    0.81    --   79.75  20.00-126.61   84
 63  ω     63.00 112.00   0.50    0.81    --   79.75   5.00-179.08   98
 64  ω     71.00 127.00   0.50    0.81    --   79.75  22.00 162.97  112
 65  ω     88.00 113.00   0.50    0.81    --   79.75  67.00 162.03   50
 66  ω     56.00 118.00   0.50    0.81    --   79.75  16.00  29.53  124
 67  ω     40.00  80.00   0.50    0.81    --   79.75  -4.00  23.99   80
 68  ω     47.00  80.00   0.50    0.81    --   79.75  -4.00 145.32   66
 69  ω     93.00 118.00   0.50    0.81    --   79.75  35.00 -80.09   50
 70  ω     43.00 116.00   0.50    0.81    --   79.75   1.00-110.14  146
 71  ω     72.00 126.00   0.50    0.81    --   79.75  24.00  54.44  108
 72  ω     54.00 107.00   0.50    0.81    --   79.75  15.00  -1.95  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0135262000
_diffrn_orient_matrix_UB_12      -0.0474216000
_diffrn_orient_matrix_UB_13      -0.0846975000
_diffrn_orient_matrix_UB_21      0.0778681000
_diffrn_orient_matrix_UB_22      0.0233097000
_diffrn_orient_matrix_UB_23      -0.0152200000
_diffrn_orient_matrix_UB_31      0.0259129000
_diffrn_orient_matrix_UB_32      -0.0950322000
_diffrn_orient_matrix_UB_33      0.0385969000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7882
_reflns_number_total             8829
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.92a 64-bit (release 29-05-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         8829
_refine_ls_number_restraints     408
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+1.5710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1009
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-C9 \\sim C8-C9A
 with sigma of 0.02
 C9-C11 \\sim C9A-C11A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C8-C11 \\sim C8-C11A
 with sigma of 0.04
 C8-C10 \\sim C8-C10A
 with sigma of 0.04
 C11-C10 \\sim C11A-C10A
 with sigma of 0.04
 C20-C21 \\sim C20-C21A
 with sigma of 0.02
 C21-C23 \\sim C21A-C23A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C20-C23 \\sim C20-C23A
 with sigma of 0.04
 C20-C22 \\sim C20-C22A
 with sigma of 0.04
 C23-C22 \\sim C23A-C22A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Others
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11A)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(C9)=Sof(H9)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=FVAR(1)
 Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C21A)=Sof(H21A)=Sof(C23A)=
 Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(2)
 Sof(C21)=Sof(H21)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C9A(H9A), C21A(H21A)
5.b Me refined with riding coordinates:
 C22A(H22D,H22E,H22F)
5.c Idealised Me refined as rotating group:
 C10A(H10D,H10E,H10F), C11A(H11D,H11E,H11F), C23A(H23D,H23E,H23F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.95053(2) 0.52057(2) 0.79838(2) 0.03118(9) Uani 1 1 d . . . . .
P1 P 0.97937(3) 0.43342(4) 0.68629(3) 0.03766(12) Uani 1 1 d . U . . .
P4 P 0.89269(3) 0.38293(4) 0.83275(3) 0.04278(13) Uani 1 1 d . U . . .
P2 P 1.05854(3) 0.43595(4) 0.78872(4) 0.04364(13) Uani 1 1 d . . . . .
P3 P 1.00038(3) 0.40199(4) 0.88797(3) 0.04703(14) Uani 1 1 d . . . . .
Mg1 Mg 0.76980(3) 0.39621(4) 0.58494(3) 0.02591(12) Uani 1 1 d . U . . .
O2 O 0.82264(6) 0.36282(9) 0.48752(7) 0.0320(3) Uani 1 1 d . U . . .
O1 O 0.83775(7) 0.40133(10) 0.67653(9) 0.0431(3) Uani 1 1 d . U . . .
N2 N 0.70820(8) 0.51240(10) 0.55019(9) 0.0290(3) Uani 1 1 d . U . . .
N1 N 0.68375(7) 0.30680(10) 0.57981(8) 0.0267(3) Uani 1 1 d . U . . .
C3 C 0.62826(9) 0.32415(12) 0.52261(10) 0.0291(3) Uani 1 1 d . U . . .
C19 C 0.67963(9) 0.22424(12) 0.63013(10) 0.0301(3) Uani 1 1 d . U . . .
C5 C 0.64910(10) 0.49885(13) 0.49733(11) 0.0313(4) Uani 1 1 d . U . . .
C4 C 0.61722(9) 0.40998(13) 0.47976(10) 0.0310(4) Uani 1 1 d . U . . .
H4 H 0.5793(12) 0.4108(15) 0.4394(14) 0.038(6) Uiso 1 1 d . . . . .
C27 C 0.71413(10) 0.14012(13) 0.61238(11) 0.0335(4) Uani 1 1 d . U . . .
C7 C 0.72872(10) 0.60755(12) 0.57392(11) 0.0326(4) Uani 1 1 d . U . . .
C28 C 0.75680(11) 0.13199(14) 0.54007(12) 0.0364(4) Uani 1 1 d . U . . .
H28 H 0.7455(11) 0.1848(15) 0.5077(12) 0.032(5) Uiso 1 1 d . . . . .
C1 C 0.89810(10) 0.40035(12) 0.72608(11) 0.0319(4) Uani 1 1 d . U . . .
C20 C 0.64138(10) 0.22976(14) 0.69893(11) 0.0368(4) Uani 1 1 d D U . . .
C2 C 0.57156(11) 0.24938(16) 0.50245(13) 0.0405(4) Uani 1 1 d . U . . .
H2A H 0.5917(13) 0.1903(19) 0.4945(14) 0.049(7) Uiso 1 1 d . . . . .
H2B H 0.5419(14) 0.2450(19) 0.5437(17) 0.061(8) Uiso 1 1 d . . . . .
H2C H 0.5403(13) 0.2625(17) 0.4560(15) 0.054(7) Uiso 1 1 d . . . . .
C15 C 0.77871(11) 0.65708(13) 0.53292(12) 0.0386(4) Uani 1 1 d . U . . .
C8 C 0.70056(10) 0.64786(14) 0.64189(12) 0.0383(4) Uani 1 1 d D U . . .
C16 C 0.81392(12) 0.61466(15) 0.46307(13) 0.0434(5) Uani 1 1 d . U . . .
H16 H 0.8000(12) 0.5560(18) 0.4580(13) 0.042(6) Uiso 1 1 d . . . . .
C12 C 0.72123(12) 0.73972(15) 0.66424(14) 0.0464(5) Uani 1 1 d . U . . .
H12 H 0.7042(12) 0.7676(17) 0.7090(14) 0.048(6) Uiso 1 1 d . . . . .
C32 C 0.91328(12) 0.36492(17) 0.39748(14) 0.0445(5) Uani 1 1 d . U . . .
H32A H 0.9429(15) 0.414(2) 0.3918(16) 0.060(7) Uiso 1 1 d . . . . .
H32B H 0.9354(14) 0.313(2) 0.3812(16) 0.061(8) Uiso 1 1 d . . . . .
C34 C 0.78795(12) 0.34357(17) 0.40545(12) 0.0409(4) Uani 1 1 d . U . . .
H34A H 0.7808(13) 0.2735(19) 0.4000(14) 0.054(7) Uiso 1 1 d . . . . .
H34B H 0.7443(12) 0.3729(15) 0.4000(13) 0.035(5) Uiso 1 1 d . . . . .
C9 C 0.6534(2) 0.5913(4) 0.6937(3) 0.0420(8) Uani 0.833(6) 1 d D U P A 1
H9 H 0.6710(15) 0.527(2) 0.6937(17) 0.043(7) Uiso 0.833(6) 1 d . . P A 1
C26 C 0.71001(13) 0.06263(15) 0.66394(13) 0.0444(5) Uani 1 1 d . U . . .
H26 H 0.7352(14) 0.0037(19) 0.6528(16) 0.058(7) Uiso 1 1 d . . . . .
C21 C 0.60614(17) 0.3203(2) 0.72249(16) 0.0437(6) Uani 0.932(6) 1 d D U P B 1
H21 H 0.6099(13) 0.3652(18) 0.6833(15) 0.042(6) Uiso 0.932(6) 1 d . . P B 1
C6 C 0.61125(14) 0.58100(17) 0.45167(16) 0.0473(5) Uani 1 1 d . U . . .
H6A H 0.6171(17) 0.638(3) 0.476(2) 0.086(10) Uiso 1 1 d . . . . .
H6B H 0.636(3) 0.597(3) 0.406(3) 0.143(17) Uiso 1 1 d . . . . .
H6C H 0.572(2) 0.565(3) 0.429(2) 0.098(12) Uiso 1 1 d . . . . .
C24 C 0.63831(12) 0.14964(17) 0.74758(12) 0.0456(5) Uani 1 1 d . U . . .
H24 H 0.6140(13) 0.1535(17) 0.7921(15) 0.049(6) Uiso 1 1 d . . . . .
C37 C 0.96640(13) 0.63609(14) 0.87555(14) 0.0459(5) Uani 1 1 d . U . . .
H37 H 0.9955(14) 0.6359(18) 0.9239(16) 0.053(7) Uiso 1 1 d . . . . .
C14 C 0.79804(13) 0.74878(14) 0.55897(15) 0.0483(5) Uani 1 1 d . U . . .
H14 H 0.8322(13) 0.7807(18) 0.5296(15) 0.052(7) Uiso 1 1 d . . . . .
C38 C 0.99108(14) 0.65863(14) 0.80015(14) 0.0481(5) Uani 1 1 d . U . . .
H38 H 1.0457(14) 0.6750(18) 0.7900(15) 0.059(7) Uiso 1 1 d . . . . .
C31 C 0.89996(12) 0.3551(2) 0.48447(15) 0.0532(6) Uani 1 1 d . U . . .
H31A H 0.9227(17) 0.401(2) 0.5209(19) 0.078(10) Uiso 1 1 d . . . . .
H31B H 0.9139(15) 0.302(2) 0.5076(16) 0.059(8) Uiso 1 1 d . . . . .
C33 C 0.83944(13) 0.38055(17) 0.34932(13) 0.0467(5) Uani 1 1 d . U . . .
H33A H 0.8302(14) 0.450(2) 0.3420(16) 0.063(8) Uiso 1 1 d . . . . .
H33B H 0.8357(13) 0.3473(18) 0.3001(16) 0.055(7) Uiso 1 1 d . . . . .
C39 C 0.93332(14) 0.64975(15) 0.73802(15) 0.0518(5) Uani 1 1 d . U . . .
H39 H 0.9389(16) 0.659(2) 0.6769(19) 0.078(9) Uiso 1 1 d . . . . .
C13 C 0.76931(13) 0.78958(15) 0.62354(16) 0.0519(6) Uani 1 1 d . U . . .
H13 H 0.7830(14) 0.848(2) 0.6420(16) 0.062(7) Uiso 1 1 d . . . . .
C35 C 0.87231(14) 0.62128(17) 0.77317(17) 0.0561(6) Uani 1 1 d . U . . .
H35 H 0.8315(17) 0.610(2) 0.7456(19) 0.077(9) Uiso 1 1 d . . . . .
C25 C 0.67182(14) 0.06720(17) 0.73047(13) 0.0504(5) Uani 1 1 d . U . . .
H25 H 0.6694(16) 0.017(2) 0.7604(19) 0.073(9) Uiso 1 1 d . . . . .
C29 C 0.73906(16) 0.04357(17) 0.48921(15) 0.0507(5) Uani 1 1 d . U . . .
H29A H 0.7572(16) -0.013(2) 0.5185(18) 0.070(8) Uiso 1 1 d . . . . .
H29B H 0.6848(17) 0.035(2) 0.4737(18) 0.073(9) Uiso 1 1 d . . . . .
H29C H 0.7626(15) 0.047(2) 0.4427(19) 0.069(8) Uiso 1 1 d . . . . .
C36 C 0.89236(15) 0.61285(18) 0.85967(17) 0.0570(6) Uani 1 1 d . U . . .
H36 H 0.8716(16) 0.588(2) 0.9001(18) 0.068(9) Uiso 1 1 d . . . . .
C18 C 0.89617(15) 0.6153(2) 0.48305(19) 0.0600(6) Uani 1 1 d . U . . .
H18A H 0.9146(16) 0.675(2) 0.4842(18) 0.074(9) Uiso 1 1 d . . . . .
H18B H 0.9125(16) 0.583(2) 0.5344(19) 0.073(9) Uiso 1 1 d . . . . .
H18C H 0.9172(16) 0.585(2) 0.4398(19) 0.073(9) Uiso 1 1 d . . . . .
C30 C 0.83762(13) 0.1366(2) 0.56929(17) 0.0545(6) Uani 1 1 d . U . . .
H30A H 0.8491(14) 0.191(2) 0.6032(16) 0.059(7) Uiso 1 1 d . . . . .
H30B H 0.8485(13) 0.0843(18) 0.6047(15) 0.047(6) Uiso 1 1 d . . . . .
H30C H 0.8653(16) 0.137(2) 0.5197(19) 0.077(9) Uiso 1 1 d . . . . .
C17 C 0.79130(19) 0.6633(2) 0.38133(17) 0.0623(7) Uani 1 1 d . U . . .
H17A H 0.7413(19) 0.663(2) 0.367(2) 0.087(11) Uiso 1 1 d . . . . .
H17B H 0.8020(16) 0.728(2) 0.3853(18) 0.078(9) Uiso 1 1 d . . . . .
H17C H 0.8163(17) 0.630(2) 0.339(2) 0.080(9) Uiso 1 1 d . . . . .
C23 C 0.6468(2) 0.3586(3) 0.8020(2) 0.0668(10) Uani 0.932(6) 1 d D U P B 1
H23A H 0.621(2) 0.413(3) 0.816(2) 0.097(12) Uiso 0.932(6) 1 d . . P B 1
H23B H 0.6512(18) 0.314(3) 0.846(2) 0.061(9) Uiso 0.932(6) 1 d . . P B 1
H23C H 0.695(2) 0.373(3) 0.792(2) 0.087(12) Uiso 0.932(6) 1 d . . P B 1
C22 C 0.52546(17) 0.3092(3) 0.7308(2) 0.0675(9) Uani 0.932(6) 1 d D U P B 1
H22A H 0.5202(16) 0.270(2) 0.773(2) 0.068(9) Uiso 0.932(6) 1 d . . P B 1
H22B H 0.5045(18) 0.369(2) 0.7415(19) 0.071(9) Uiso 0.932(6) 1 d . . P B 1
H22C H 0.5006(19) 0.280(3) 0.679(2) 0.085(11) Uiso 0.932(6) 1 d . . P B 1
C11 C 0.65907(18) 0.6250(3) 0.78269(19) 0.0568(9) Uani 0.833(6) 1 d D U P A 1
H11A H 0.712(2) 0.628(3) 0.807(2) 0.075(12) Uiso 0.833(6) 1 d . . P A 1
H11B H 0.6398(18) 0.684(3) 0.786(2) 0.064(10) Uiso 0.833(6) 1 d . . P A 1
H11C H 0.6357(18) 0.576(3) 0.818(2) 0.066(10) Uiso 0.833(6) 1 d . . P A 1
C10 C 0.57423(16) 0.5906(3) 0.6579(2) 0.0598(10) Uani 0.833(6) 1 d D U P A 1
H10A H 0.5572(16) 0.648(2) 0.646(2) 0.042(8) Uiso 0.833(6) 1 d . . P A 1
H10B H 0.567(2) 0.558(3) 0.606(3) 0.094(13) Uiso 0.833(6) 1 d . . P A 1
H10C H 0.5434(18) 0.557(2) 0.696(2) 0.062(9) Uiso 0.833(6) 1 d . . P A 1
C9A C 0.6447(9) 0.594(2) 0.6841(14) 0.045(3) Uani 0.167(6) 1 d D U P A 2
H9A H 0.631619 0.535774 0.651131 0.054 Uiso 0.167(6) 1 calc R U P A 2
C10A C 0.5756(7) 0.6473(14) 0.6911(10) 0.058(4) Uani 0.167(6) 1 d D U P A 2
H10D H 0.582622 0.689384 0.738649 0.087 Uiso 0.167(6) 1 calc R U P A 2
H10E H 0.536787 0.602409 0.697808 0.087 Uiso 0.167(6) 1 calc R U P A 2
H10F H 0.562539 0.684670 0.641377 0.087 Uiso 0.167(6) 1 calc R U P A 2
C11A C 0.6816(8) 0.5624(12) 0.7679(8) 0.054(4) Uani 0.167(6) 1 d D U P A 2
H11D H 0.727587 0.531686 0.761282 0.081 Uiso 0.167(6) 1 calc R U P A 2
H11E H 0.650318 0.517785 0.792370 0.081 Uiso 0.167(6) 1 calc R U P A 2
H11F H 0.690559 0.617526 0.803662 0.081 Uiso 0.167(6) 1 calc R U P A 2
C22A C 0.5386(19) 0.337(3) 0.692(2) 0.057(6) Uani 0.068(6) 1 d D U P B 2
H22D H 0.519339 0.395176 0.712783 0.086 Uiso 0.068(6) 1 calc R U P B 2
H22E H 0.538975 0.341367 0.632922 0.086 Uiso 0.068(6) 1 calc R U P B 2
H22F H 0.508168 0.283429 0.704572 0.086 Uiso 0.068(6) 1 calc R U P B 2
C21A C 0.616(2) 0.321(2) 0.734(2) 0.047(4) Uani 0.068(6) 1 d D U P B 2
H21A H 0.647326 0.374118 0.719618 0.056 Uiso 0.068(6) 1 calc R U P B 2
C23A C 0.618(2) 0.315(3) 0.8266(16) 0.047(6) Uani 0.068(6) 1 d D U P B 2
H23D H 0.667508 0.321251 0.852523 0.070 Uiso 0.068(6) 1 calc R U P B 2
H23E H 0.597800 0.254538 0.841456 0.070 Uiso 0.068(6) 1 calc R U P B 2
H23F H 0.588480 0.366675 0.845414 0.070 Uiso 0.068(6) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.3369(5) . ?
Fe1 P4 2.3319(6) . ?
Fe1 P2 2.3675(6) . ?
Fe1 P3 2.3508(6) . ?
Fe1 C1 2.2337(17) . ?
Fe1 C37 2.071(2) . ?
Fe1 C38 2.096(2) . ?
Fe1 C39 2.088(2) . ?
Fe1 C35 2.047(2) . ?
Fe1 C36 2.043(2) . ?
P1 P2 2.1017(7) . ?
P1 C1 1.7868(19) . ?
P4 P3 2.1193(8) . ?
P4 C1 1.7879(19) . ?
P2 P3 2.1243(9) . ?
Mg1 O2 2.0381(13) . ?
Mg1 O1 1.8488(14) . ?
Mg1 N2 2.0488(15) . ?
Mg1 N1 2.0390(15) . ?
O2 C34 1.451(2) . ?
O2 C31 1.454(2) . ?
O1 C1 1.307(2) . ?
N2 C5 1.333(2) . ?
N2 C7 1.442(2) . ?
N1 C3 1.334(2) . ?
N1 C19 1.441(2) . ?
C3 C4 1.408(2) . ?
C3 C2 1.505(2) . ?
C19 C27 1.402(3) . ?
C19 C20 1.413(2) . ?
C5 C4 1.407(3) . ?
C5 C6 1.513(3) . ?
C4 H4 0.91(2) . ?
C27 C28 1.515(3) . ?
C27 C26 1.395(3) . ?
C7 C15 1.404(3) . ?
C7 C8 1.413(3) . ?
C28 H28 0.93(2) . ?
C28 C29 1.520(3) . ?
C28 C30 1.527(3) . ?
C20 C21 1.514(3) . ?
C20 C24 1.394(3) . ?
C20 C21A 1.51(2) . ?
C2 H2A 0.93(3) . ?
C2 H2B 0.93(3) . ?
C2 H2C 0.92(3) . ?
C15 C16 1.516(3) . ?
C15 C14 1.401(3) . ?
C8 C12 1.394(3) . ?
C8 C9 1.526(4) . ?
C8 C9A 1.527(17) . ?
C16 H16 0.87(2) . ?
C16 C18 1.530(4) . ?
C16 C17 1.525(3) . ?
C12 H12 0.93(2) . ?
C12 C13 1.378(4) . ?
C32 H32A 0.90(3) . ?
C32 H32B 0.90(3) . ?
C32 C31 1.489(3) . ?
C32 C33 1.520(3) . ?
C34 H34A 1.00(3) . ?
C34 H34B 0.91(2) . ?
C34 C33 1.506(3) . ?
C9 H9 0.97(3) . ?
C9 C11 1.532(6) . ?
C9 C10 1.522(5) . ?
C26 H26 0.99(3) . ?
C26 C25 1.379(3) . ?
C21 H21 0.91(3) . ?
C21 C23 1.529(4) . ?
C21 C22 1.537(4) . ?
C6 H6A 0.91(4) . ?
C6 H6B 0.94(5) . ?
C6 H6C 0.82(4) . ?
C24 H24 0.91(2) . ?
C24 C25 1.370(3) . ?
C37 H37 0.91(3) . ?
C37 C38 1.412(3) . ?
C37 C36 1.413(4) . ?
C14 H14 0.96(3) . ?
C14 C13 1.375(4) . ?
C38 H38 1.08(3) . ?
C38 C39 1.398(3) . ?
C31 H31A 0.95(3) . ?
C31 H31B 0.87(3) . ?
C33 H33A 1.00(3) . ?
C33 H33B 0.93(3) . ?
C39 H39 1.03(3) . ?
C39 C35 1.398(4) . ?
C13 H13 0.91(3) . ?
C35 H35 0.85(3) . ?
C35 C36 1.432(4) . ?
C25 H25 0.87(3) . ?
C29 H29A 0.98(3) . ?
C29 H29B 1.02(3) . ?
C29 H29C 0.93(3) . ?
C36 H36 0.88(3) . ?
C18 H18A 0.92(3) . ?
C18 H18B 0.98(3) . ?
C18 H18C 0.96(3) . ?
C30 H30A 0.96(3) . ?
C30 H30B 0.95(3) . ?
C30 H30C 1.02(3) . ?
C17 H17A 0.93(3) . ?
C17 H17B 0.94(3) . ?
C17 H17C 1.00(3) . ?
C23 H23A 0.95(4) . ?
C23 H23B 0.96(3) . ?
C23 H23C 0.95(4) . ?
C22 H22A 0.91(3) . ?
C22 H22B 0.96(3) . ?
C22 H22C 1.01(4) . ?
C11 H11A 1.02(4) . ?
C11 H11B 0.91(4) . ?
C11 H11C 1.03(4) . ?
C10 H10A 0.88(3) . ?
C10 H10B 0.96(4) . ?
C10 H10C 1.01(3) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.511(19) . ?
C9A C11A 1.532(17) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C22A C21A 1.53(2) . ?
C21A H21A 1.0000 . ?
C21A C23A 1.53(2) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?

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 P2 53.067(19) . . ?
P1 Fe1 P3 90.34(2) . . ?
P4 Fe1 P1 84.71(2) . . ?
P4 Fe1 P2 90.93(2) . . ?
P4 Fe1 P3 53.82(2) . . ?
P3 Fe1 P2 53.52(2) . . ?
C1 Fe1 P1 45.96(5) . . ?
C1 Fe1 P4 46.05(5) . . ?
C1 Fe1 P2 84.22(5) . . ?
C1 Fe1 P3 84.44(5) . . ?
C37 Fe1 P1 150.74(7) . . ?
C37 Fe1 P4 123.22(7) . . ?
C37 Fe1 P2 112.48(7) . . ?
C37 Fe1 P3 99.45(6) . . ?
C37 Fe1 C1 161.79(8) . . ?
C37 Fe1 C38 39.62(9) . . ?
C37 Fe1 C39 66.50(9) . . ?
C38 Fe1 P1 112.73(7) . . ?
C38 Fe1 P4 162.56(7) . . ?
C38 Fe1 P2 99.47(7) . . ?
C38 Fe1 P3 122.93(7) . . ?
C38 Fe1 C1 148.52(8) . . ?
C39 Fe1 P1 97.15(7) . . ?
C39 Fe1 P4 143.07(7) . . ?
C39 Fe1 P2 119.64(8) . . ?
C39 Fe1 P3 161.93(7) . . ?
C39 Fe1 C1 112.52(8) . . ?
C39 Fe1 C38 39.03(9) . . ?
C35 Fe1 P1 115.83(8) . . ?
C35 Fe1 P4 106.98(8) . . ?
C35 Fe1 P2 158.64(9) . . ?
C35 Fe1 P3 147.44(9) . . ?
C35 Fe1 C1 99.69(8) . . ?
C35 Fe1 C37 67.57(9) . . ?
C35 Fe1 C38 66.41(10) . . ?
C35 Fe1 C39 39.51(11) . . ?
C36 Fe1 P1 156.30(8) . . ?
C36 Fe1 P4 97.21(8) . . ?
C36 Fe1 P2 149.95(8) . . ?
C36 Fe1 P3 109.93(9) . . ?
C36 Fe1 C1 121.76(9) . . ?
C36 Fe1 C37 40.19(10) . . ?
C36 Fe1 C38 66.97(11) . . ?
C36 Fe1 C39 67.30(11) . . ?
C36 Fe1 C35 40.99(11) . . ?
P2 P1 Fe1 64.21(2) . . ?
C1 P1 Fe1 63.97(6) . . ?
C1 P1 P2 104.80(6) . . ?
P3 P4 Fe1 63.55(2) . . ?
C1 P4 Fe1 64.08(6) . . ?
C1 P4 P3 103.82(6) . . ?
P1 P2 Fe1 62.72(2) . . ?
P1 P2 P3 103.75(3) . . ?
P3 P2 Fe1 62.84(2) . . ?
P4 P3 Fe1 62.64(2) . . ?
P4 P3 P2 104.25(3) . . ?
P2 P3 Fe1 63.64(2) . . ?
O2 Mg1 N2 106.02(6) . . ?
O2 Mg1 N1 106.13(6) . . ?
O1 Mg1 O2 107.51(6) . . ?
O1 Mg1 N2 120.10(7) . . ?
O1 Mg1 N1 121.08(7) . . ?
N1 Mg1 N2 94.32(6) . . ?
C34 O2 Mg1 124.92(11) . . ?
C34 O2 C31 106.58(15) . . ?
C31 O2 Mg1 128.49(13) . . ?
C1 O1 Mg1 163.92(14) . . ?
C5 N2 Mg1 117.25(12) . . ?
C5 N2 C7 118.86(14) . . ?
C7 N2 Mg1 123.65(11) . . ?
C3 N1 Mg1 117.01(11) . . ?
C3 N1 C19 117.62(14) . . ?
C19 N1 Mg1 125.30(10) . . ?
N1 C3 C4 124.45(16) . . ?
N1 C3 C2 119.33(16) . . ?
C4 C3 C2 116.20(16) . . ?
C27 C19 N1 120.80(15) . . ?
C27 C19 C20 120.27(16) . . ?
C20 C19 N1 118.92(16) . . ?
N2 C5 C4 123.94(16) . . ?
N2 C5 C6 120.83(17) . . ?
C4 C5 C6 115.23(17) . . ?
C3 C4 H4 115.4(14) . . ?
C5 C4 C3 129.60(16) . . ?
C5 C4 H4 114.2(13) . . ?
C19 C27 C28 121.82(15) . . ?
C26 C27 C19 118.75(18) . . ?
C26 C27 C28 119.42(18) . . ?
C15 C7 N2 120.46(16) . . ?
C15 C7 C8 120.78(17) . . ?
C8 C7 N2 118.67(17) . . ?
C27 C28 H28 106.6(12) . . ?
C27 C28 C29 113.27(18) . . ?
C27 C28 C30 110.08(17) . . ?
C29 C28 H28 109.2(13) . . ?
C29 C28 C30 110.4(2) . . ?
C30 C28 H28 107.1(12) . . ?
P1 C1 Fe1 70.07(6) . . ?
P1 C1 P4 123.28(10) . . ?
P4 C1 Fe1 69.87(6) . . ?
O1 C1 Fe1 127.74(13) . . ?
O1 C1 P1 118.28(14) . . ?
O1 C1 P4 117.78(14) . . ?
C19 C20 C21 122.02(19) . . ?
C19 C20 C21A 124.4(17) . . ?
C24 C20 C19 118.40(19) . . ?
C24 C20 C21 119.6(2) . . ?
C24 C20 C21A 116.1(16) . . ?
C3 C2 H2A 112.2(15) . . ?
C3 C2 H2B 110.6(16) . . ?
C3 C2 H2C 113.4(15) . . ?
H2A C2 H2B 109(2) . . ?
H2A C2 H2C 107(2) . . ?
H2B C2 H2C 104(2) . . ?
C7 C15 C16 122.77(17) . . ?
C14 C15 C7 118.51(19) . . ?
C14 C15 C16 118.70(19) . . ?
C7 C8 C9 121.7(3) . . ?
C7 C8 C9A 119.9(13) . . ?
C12 C8 C7 117.9(2) . . ?
C12 C8 C9 120.2(3) . . ?
C12 C8 C9A 122.0(13) . . ?
C15 C16 H16 107.3(15) . . ?
C15 C16 C18 110.6(2) . . ?
C15 C16 C17 113.0(2) . . ?
C18 C16 H16 107.9(15) . . ?
C17 C16 H16 107.4(15) . . ?
C17 C16 C18 110.4(2) . . ?
C8 C12 H12 119.8(15) . . ?
C13 C12 C8 121.7(2) . . ?
C13 C12 H12 118.4(15) . . ?
H32A C32 H32B 107(2) . . ?
C31 C32 H32A 110.4(17) . . ?
C31 C32 H32B 110.3(17) . . ?
C31 C32 C33 105.53(18) . . ?
C33 C32 H32A 111.3(17) . . ?
C33 C32 H32B 112.6(17) . . ?
O2 C34 H34A 107.9(14) . . ?
O2 C34 H34B 107.4(13) . . ?
O2 C34 C33 105.09(17) . . ?
H34A C34 H34B 110(2) . . ?
C33 C34 H34A 112.2(14) . . ?
C33 C34 H34B 114.3(13) . . ?
C8 C9 H9 106.0(17) . . ?
C8 C9 C11 113.2(4) . . ?
C11 C9 H9 108.0(17) . . ?
C10 C9 C8 112.7(3) . . ?
C10 C9 H9 107.8(17) . . ?
C10 C9 C11 108.8(3) . . ?
C27 C26 H26 119.3(16) . . ?
C25 C26 C27 121.2(2) . . ?
C25 C26 H26 119.4(16) . . ?
C20 C21 H21 109.5(15) . . ?
C20 C21 C23 109.5(2) . . ?
C20 C21 C22 113.4(3) . . ?
C23 C21 H21 106.5(16) . . ?
C23 C21 C22 110.4(3) . . ?
C22 C21 H21 107.2(15) . . ?
C5 C6 H6A 116(2) . . ?
C5 C6 H6B 109(3) . . ?
C5 C6 H6C 111(3) . . ?
H6A C6 H6B 96(3) . . ?
H6A C6 H6C 120(3) . . ?
H6B C6 H6C 101(4) . . ?
C20 C24 H24 118.3(16) . . ?
C25 C24 C20 121.6(2) . . ?
C25 C24 H24 120.1(16) . . ?
Fe1 C37 H37 124.1(16) . . ?
C38 C37 Fe1 71.16(12) . . ?
C38 C37 H37 123.2(16) . . ?
C38 C37 C36 107.9(2) . . ?
C36 C37 Fe1 68.86(12) . . ?
C36 C37 H37 128.9(16) . . ?
C15 C14 H14 116.4(15) . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H14 122.5(15) . . ?
Fe1 C38 H38 123.1(14) . . ?
C37 C38 Fe1 69.22(12) . . ?
C37 C38 H38 126.9(14) . . ?
C39 C38 Fe1 70.19(13) . . ?
C39 C38 C37 108.5(2) . . ?
C39 C38 H38 124.4(14) . . ?
O2 C31 C32 108.02(18) . . ?
O2 C31 H31A 107.3(19) . . ?
O2 C31 H31B 107.3(18) . . ?
C32 C31 H31A 115.5(19) . . ?
C32 C31 H31B 115.2(18) . . ?
H31A C31 H31B 103(2) . . ?
C32 C33 H33A 109.8(16) . . ?
C32 C33 H33B 110.3(16) . . ?
C34 C33 C32 103.61(17) . . ?
C34 C33 H33A 107.5(15) . . ?
C34 C33 H33B 111.8(15) . . ?
H33A C33 H33B 113(2) . . ?
Fe1 C39 H39 123.2(17) . . ?
C38 C39 Fe1 70.79(12) . . ?
C38 C39 H39 122.7(17) . . ?
C38 C39 C35 108.5(2) . . ?
C35 C39 Fe1 68.65(13) . . ?
C35 C39 H39 128.7(17) . . ?
C12 C13 H13 118.5(17) . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 121.5(17) . . ?
Fe1 C35 H35 123(2) . . ?
C39 C35 Fe1 71.84(13) . . ?
C39 C35 H35 124(2) . . ?
C39 C35 C36 108.0(2) . . ?
C36 C35 Fe1 69.35(13) . . ?
C36 C35 H35 128(2) . . ?
C26 C25 H25 118(2) . . ?
C24 C25 C26 119.8(2) . . ?
C24 C25 H25 122(2) . . ?
C28 C29 H29A 111.6(17) . . ?
C28 C29 H29B 112.3(17) . . ?
C28 C29 H29C 108.3(19) . . ?
H29A C29 H29B 107(2) . . ?
H29A C29 H29C 106(2) . . ?
H29B C29 H29C 111(2) . . ?
Fe1 C36 H36 115.6(19) . . ?
C37 C36 Fe1 70.96(12) . . ?
C37 C36 C35 107.2(2) . . ?
C37 C36 H36 118(2) . . ?
C35 C36 Fe1 69.66(13) . . ?
C35 C36 H36 134(2) . . ?
C16 C18 H18A 112.0(19) . . ?
C16 C18 H18B 112.4(18) . . ?
C16 C18 H18C 109.3(18) . . ?
H18A C18 H18B 110(3) . . ?
H18A C18 H18C 104(2) . . ?
H18B C18 H18C 109(2) . . ?
C28 C30 H30A 110.9(16) . . ?
C28 C30 H30B 106.8(15) . . ?
C28 C30 H30C 109.0(17) . . ?
H30A C30 H30B 105(2) . . ?
H30A C30 H30C 111(2) . . ?
H30B C30 H30C 114(2) . . ?
C16 C17 H17A 112(2) . . ?
C16 C17 H17B 110.3(18) . . ?
C16 C17 H17C 107.2(18) . . ?
H17A C17 H17B 102(3) . . ?
H17A C17 H17C 112(3) . . ?
H17B C17 H17C 113(3) . . ?
C21 C23 H23A 107(2) . . ?
C21 C23 H23B 113(2) . . ?
C21 C23 H23C 108(2) . . ?
H23A C23 H23B 110(3) . . ?
H23A C23 H23C 113(3) . . ?
H23B C23 H23C 106(3) . . ?
C21 C22 H22A 109(2) . . ?
C21 C22 H22B 111(2) . . ?
C21 C22 H22C 109(2) . . ?
H22A C22 H22B 108(3) . . ?
H22A C22 H22C 109(3) . . ?
H22B C22 H22C 111(3) . . ?
C9 C11 H11A 109(2) . . ?
C9 C11 H11B 111(2) . . ?
C9 C11 H11C 110(2) . . ?
H11A C11 H11B 108(3) . . ?
H11A C11 H11C 105(3) . . ?
H11B C11 H11C 113(3) . . ?
C9 C10 H10A 113(2) . . ?
C9 C10 H10B 112(3) . . ?
C9 C10 H10C 111.2(19) . . ?
H10A C10 H10B 103(3) . . ?
H10A C10 H10C 110(3) . . ?
H10B C10 H10C 107(3) . . ?
C8 C9A H9A 107.5 . . ?
C8 C9A C11A 107.3(14) . . ?
C10A C9A C8 114.9(18) . . ?
C10A C9A H9A 107.5 . . ?
C10A C9A C11A 111.8(17) . . ?
C11A C9A H9A 107.5 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9A C11A H11D 109.5 . . ?
C9A C11A H11E 109.5 . . ?
C9A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
C20 C21A C22A 106(2) . . ?
C20 C21A H21A 109.4 . . ?
C20 C21A C23A 112(2) . . ?
C22A C21A H21A 109.4 . . ?
C23A C21A C22A 111(3) . . ?
C23A C21A H21A 109.4 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?

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 P4 -47.49(9) . . . . ?
Fe1 P1 C1 O1 122.97(15) . . . . ?
Fe1 P4 C1 P1 47.57(9) . . . . ?
Fe1 P4 C1 O1 -122.94(15) . . . . ?
Fe1 C37 C38 C39 59.39(15) . . . . ?
Fe1 C37 C36 C35 -60.56(15) . . . . ?
Fe1 C38 C39 C35 58.45(15) . . . . ?
Fe1 C39 C35 C36 60.23(15) . . . . ?
Fe1 C35 C36 C37 61.40(15) . . . . ?
P2 P1 C1 Fe1 50.97(4) . . . . ?
P2 P1 C1 P4 3.48(12) . . . . ?
P2 P1 C1 O1 173.94(12) . . . . ?
P3 P4 C1 Fe1 -50.98(5) . . . . ?
P3 P4 C1 P1 -3.41(12) . . . . ?
P3 P4 C1 O1 -173.91(12) . . . . ?
Mg1 O2 C34 C33 146.38(14) . . . . ?
Mg1 O2 C31 C32 -159.20(15) . . . . ?
Mg1 O1 C1 Fe1 113.8(4) . . . . ?
Mg1 O1 C1 P1 27.9(5) . . . . ?
Mg1 O1 C1 P4 -161.1(4) . . . . ?
Mg1 N2 C5 C4 16.1(2) . . . . ?
Mg1 N2 C5 C6 -164.08(16) . . . . ?
Mg1 N2 C7 C15 79.69(19) . . . . ?
Mg1 N2 C7 C8 -96.93(17) . . . . ?
Mg1 N1 C3 C4 -15.9(2) . . . . ?
Mg1 N1 C3 C2 165.71(14) . . . . ?
Mg1 N1 C19 C27 -78.58(18) . . . . ?
Mg1 N1 C19 C20 100.14(17) . . . . ?
O2 Mg1 O1 C1 3.3(5) . . . . ?
O2 C34 C33 C32 32.4(2) . . . . ?
N2 Mg1 O1 C1 -117.8(5) . . . . ?
N2 C5 C4 C3 15.1(3) . . . . ?
N2 C7 C15 C16 -0.4(3) . . . . ?
N2 C7 C15 C14 -178.89(17) . . . . ?
N2 C7 C8 C12 179.69(16) . . . . ?
N2 C7 C8 C9 4.1(3) . . . . ?
N2 C7 C8 C9A -5.1(8) . . . . ?
N1 Mg1 O1 C1 125.3(5) . . . . ?
N1 C3 C4 C5 -15.3(3) . . . . ?
N1 C19 C27 C28 -0.2(2) . . . . ?
N1 C19 C27 C26 178.55(16) . . . . ?
N1 C19 C20 C21 -1.5(3) . . . . ?
N1 C19 C20 C24 -179.44(16) . . . . ?
N1 C19 C20 C21A -12.2(16) . . . . ?
C3 N1 C19 C27 98.20(19) . . . . ?
C3 N1 C19 C20 -83.07(19) . . . . ?
C19 N1 C3 C4 166.99(16) . . . . ?
C19 N1 C3 C2 -11.4(2) . . . . ?
C19 C27 C28 C29 -132.96(19) . . . . ?
C19 C27 C28 C30 102.9(2) . . . . ?
C19 C27 C26 C25 1.2(3) . . . . ?
C19 C20 C21 C23 -110.6(3) . . . . ?
C19 C20 C21 C22 125.5(3) . . . . ?
C19 C20 C24 C25 0.6(3) . . . . ?
C19 C20 C21A C22A 92(3) . . . . ?
C19 C20 C21A C23A -147(2) . . . . ?
C5 N2 C7 C15 -94.5(2) . . . . ?
C5 N2 C7 C8 88.9(2) . . . . ?
C27 C19 C20 C21 177.3(2) . . . . ?
C27 C19 C20 C24 -0.7(3) . . . . ?
C27 C19 C20 C21A 166.5(16) . . . . ?
C27 C26 C25 C24 -1.3(3) . . . . ?
C7 N2 C5 C4 -169.31(17) . . . . ?
C7 N2 C5 C6 10.5(3) . . . . ?
C7 C15 C16 C18 -122.0(2) . . . . ?
C7 C15 C16 C17 113.6(2) . . . . ?
C7 C15 C14 C13 0.4(3) . . . . ?
C7 C8 C12 C13 -2.0(3) . . . . ?
C7 C8 C9 C11 151.5(3) . . . . ?
C7 C8 C9 C10 -84.5(4) . . . . ?
C7 C8 C9A C10A -125.4(18) . . . . ?
C7 C8 C9A C11A 109.5(18) . . . . ?
C28 C27 C26 C25 179.89(19) . . . . ?
C20 C19 C27 C28 -178.86(16) . . . . ?
C20 C19 C27 C26 -0.2(3) . . . . ?
C20 C24 C25 C26 0.4(3) . . . . ?
C2 C3 C4 C5 163.10(19) . . . . ?
C15 C7 C8 C12 3.1(3) . . . . ?
C15 C7 C8 C9 -172.5(2) . . . . ?
C15 C7 C8 C9A 178.3(8) . . . . ?
C15 C14 C13 C12 0.7(3) . . . . ?
C8 C7 C15 C16 176.16(18) . . . . ?
C8 C7 C15 C14 -2.3(3) . . . . ?
C8 C12 C13 C14 0.1(3) . . . . ?
C16 C15 C14 C13 -178.1(2) . . . . ?
C12 C8 C9 C11 -24.0(4) . . . . ?
C12 C8 C9 C10 100.0(4) . . . . ?
C12 C8 C9A C10A 50(2) . . . . ?
C12 C8 C9A C11A -75.5(19) . . . . ?
C34 O2 C31 C32 19.7(3) . . . . ?
C9 C8 C12 C13 173.7(2) . . . . ?
C26 C27 C28 C29 48.3(3) . . . . ?
C26 C27 C28 C30 -75.8(2) . . . . ?
C21 C20 C24 C25 -177.4(2) . . . . ?
C6 C5 C4 C3 -164.7(2) . . . . ?
C24 C20 C21 C23 67.3(4) . . . . ?
C24 C20 C21 C22 -56.6(3) . . . . ?
C24 C20 C21A C22A -100(3) . . . . ?
C24 C20 C21A C23A 21(3) . . . . ?
C37 C38 C39 Fe1 -58.79(15) . . . . ?
C37 C38 C39 C35 -0.3(2) . . . . ?
C14 C15 C16 C18 56.5(3) . . . . ?
C14 C15 C16 C17 -67.9(3) . . . . ?
C38 C37 C36 Fe1 60.77(15) . . . . ?
C38 C37 C36 C35 0.2(2) . . . . ?
C38 C39 C35 Fe1 -59.77(15) . . . . ?
C38 C39 C35 C36 0.5(2) . . . . ?
C31 O2 C34 C33 -32.6(2) . . . . ?
C31 C32 C33 C34 -20.1(3) . . . . ?
C33 C32 C31 O2 0.9(3) . . . . ?
C39 C35 C36 Fe1 -61.81(16) . . . . ?
C39 C35 C36 C37 -0.4(3) . . . . ?
C36 C37 C38 Fe1 -59.31(15) . . . . ?
C36 C37 C38 C39 0.1(2) . . . . ?
C9A C8 C12 C13 -177.0(9) . . . . ?
C21A C20 C24 C25 -167.7(16) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 96 electrons were 
found in a volume of 440Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C7H8] per Asymmetric Unit 
which account for 100 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 220.4 47.8 '1 toluene'
2 0.500 0.500 0.000 220.4 47.8 '1 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.506
_oxdiff_exptl_absorpt_empirical_full_min 0.721
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fg140_p1_
_database_code_depnum_ccdc_archive 'CCDC 2529873'
loop_
_audit_author_name
_audit_author_address
'Franziska Gilch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2025-01-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Cp*Fe(CO)2(P4SnPh3)]'
_chemical_formula_moiety         '2(C30 H30 Fe O2 P4 Sn)'
_chemical_formula_sum            'C60 H60 Fe2 O4 P8 Sn2'
_chemical_formula_weight         1441.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H60 Fe2 O4 P8 Sn2'
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'
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.23480(10)
_cell_length_b                   16.59130(10)
_cell_length_c                   20.4964(2)
_cell_angle_alpha                90.5130(10)
_cell_angle_beta                 99.0590(10)
_cell_angle_gamma                93.5130(10)
_cell_volume                     3094.85(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    52783
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.9990
_cell_measurement_theta_min      2.6420
_shelx_estimated_absorpt_T_max   0.403
_shelx_estimated_absorpt_T_min   0.102
_exptl_absorpt_coefficient_mu    12.336
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.141
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 3 -9 0.0914
0 5 -12 0.0818
-5 3 -3 0.1279
6 -3 0 0.0864
-1 10 -3 0.1359
0 -10 3 0.1179
-5 5 -1 0.1322
-1 0 13 0.0401
-2 0 -12 0.0701
2 -1 -13 0.0399
5 -1 -9 0.0601

_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
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
4.7041 2.8746 -8.7297 -0.1723 -0.7107 0.6820
-0.0123 5.2549 -11.5774 -0.2285 -0.9614 -0.1534
-5.4622 2.6048 -2.9631 -0.0584 -0.2625 -0.9632
5.7812 -2.8135 0.2613 -0.0897 0.1228 0.9884
-1.1615 10.3432 -3.0303 0.5463 -0.7901 -0.2780
-0.2730 -10.4478 3.2099 -0.5674 0.8225 0.0392
-5.1736 5.4801 -1.1360 0.2403 -0.3417 -0.9085
-1.3588 0.3640 13.2615 0.6844 0.7241 -0.0857
-1.7653 0.2714 -11.9382 -0.6224 -0.6552 -0.4282
2.0533 -0.5017 -13.0481 -0.6718 -0.7116 0.2055
5.1017 -1.0824 -8.6384 -0.4369 -0.4668 0.7689

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            80251
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.129
_diffrn_reflns_theta_min         2.669
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  63.00   0.50    0.14    --   79.75-127.00  16.66   50
  2  ω     74.00 108.00   0.50    0.14    --   79.75-127.00  16.66   68
  3  ω     73.00  98.00   0.50    0.14    --   62.87-162.00  33.00   50
  4  ω     76.00 101.00   0.50    0.14    --   75.95-162.00  33.00   50
  5  ω     79.00 108.00   0.50    0.14    --   79.75-126.00  89.68   58
  6  ω     46.00  76.00   0.50    0.14    --   79.75-126.00  89.68   60
  7  ω     40.00  88.00   0.50    0.14    --   79.75-119.00  90.63   96
  8  ω     41.00 102.00   0.50    0.14    --   79.75-118.00 111.50  122
  9  ω     45.00 102.00   0.50    0.14    --   79.75-124.00  56.02  114
 10  ω     46.00 107.00   0.50    0.14    --   79.75-125.00 -31.83  122
 11  ω     40.00  99.00   0.50    0.14    --   79.75-119.00 -55.46  118
 12  ω     42.00  67.00   0.50    0.14    --   75.39-117.00-176.00   50
 13  ω     42.00  67.00   0.50    0.14    --   75.95-117.00-176.00   50
 14  ω     45.00  73.00   0.50    0.14    --   62.87-117.00-176.00   56
 15  ω     42.00  97.00   0.50    0.14    --   79.75-114.00 -82.31  110
 16  ω     34.00  70.00   0.50    0.14    --   62.87 -95.00 -90.00   72
 17  ω     55.00  81.00   0.50    0.14    --   75.39 -95.00-150.00   52
 18  ω     25.00  71.00   0.50    0.14    --   62.87 -95.00-150.00   92
 19  ω     37.00  63.00   0.50    0.14    --   62.87 -95.00  30.00   52
 20  ω     25.00  69.00   0.50    0.14    --   62.87 -95.00  90.00   88
 21  ω     41.00  67.00   0.50    0.14    --   79.75-116.00 127.57   52
 22  ω     73.00 101.00   0.50    0.14    --   79.75-116.00 127.57   56
 23  ω     55.00  99.00   0.50    0.14    --   79.75-113.00 138.01   88
 24  ω     51.00  78.00   0.50    0.14    --   79.75  -4.00 -67.11   54
 25  ω     51.00  78.00   0.50    0.14    --   79.75  -4.00-144.89   54
 26  ω     42.00  71.00   0.50    0.14    --   79.75  -4.00-163.21   58
 27  ω     49.00  81.00   0.50    0.14    --   79.75  -4.00  -1.65   64
 28  ω     41.00  67.00   0.50    0.14    --   79.75  -4.00  83.53   52
 29  ω     43.00  81.00   0.50    0.14    --   79.75  -4.00 120.11   76
 30  ω     59.00  84.00   0.50    0.14    --   75.95 162.00  60.00   50
 31  ω     58.00  83.00   0.50    0.14    --   75.39 162.00  60.00   50
 32  ω     43.00  83.00   0.50    0.14    --   79.75  -4.00-101.66   80
 33  ω     40.00  68.00   0.50    0.14    --   79.75  -4.00 -19.68   56
 34  ω     99.00 127.00   0.50    0.14    --   79.75  22.00 -22.80   56
 35  ω     65.00 106.00   0.50    0.14    --   79.75  21.00-159.92   82
 36  ω     61.00  89.00   0.50    0.14    --   79.75  20.00-116.46   56
 37  ω     62.00 116.00   0.50    0.14    --   79.75  21.00 -87.51  108
 38  ω     33.00 104.00   0.50    0.14    --   62.87  15.00 -30.00  142
 39  ω     51.00  76.00   0.50    0.14    --   79.75  16.00  77.66   50
 40  ω     84.00 110.00   0.50    0.14    --   79.75  16.00  77.66   52
 41  ω     38.00 100.00   0.50    0.14    --   62.87  15.00  90.00  124
 42  ω     78.00 105.00   0.50    0.14    --   79.75  13.00 167.96   54
 43  ω     57.00 108.00   0.50    0.14    --   62.87  15.00  60.00  102
 44  ω     32.00 107.00   0.50    0.14    --   62.87  15.00-150.00  150
 45  ω     55.00  80.00   0.50    0.14    --   79.75  14.00  71.91   50
 46  ω     26.00  83.00   0.50    0.14    --   62.87   0.00 150.00  114
 47  ω   -111.00 -86.00   0.50    0.14    --  -78.25 -82.00 148.87   50
 48  ω   -104.00 -79.00   0.50    0.14    --  -76.59-162.00  33.00   50
 49  ω   -103.00 -78.00   0.50    0.14    --  -73.66-162.00  33.00   50
 50  ω    -80.00 -54.00   0.50    0.14    --  -63.67-162.00  33.00   52
 51  ω   -108.00 -83.00   0.50    0.14    --  -78.25 -85.00 143.63   50
 52  ω   -113.00 -88.00   0.50    0.14    --  -78.25 -83.00 125.69   50
 53  ω   -107.00 -80.00   0.50    0.14    --  -78.25 -83.00 119.84   54
 54  ω   -106.00 -79.00   0.50    0.14    --  -78.25 -87.00  -6.83   54
 55  ω   -111.00 -85.00   0.50    0.14    --  -78.25 -91.00 -47.03   52
 56  ω   -114.00 -89.00   0.50    0.14    --  -78.25 -88.00-158.68   50
 57  ω   -110.00 -84.00   0.50    0.14    --  -78.25 -80.00-169.67   52
 58  ω   -118.00 -91.00   0.50    0.14    --  -78.25 -64.00 -13.49   54
 59  ω   -110.00 -85.00   0.50    0.14    --  -78.25 -75.00 152.24   50
 60  ω    -61.00 -35.00   0.50    0.14    --  -78.25  56.00  21.02   52
 61  ω    -62.00 -37.00   0.50    0.14    --  -78.25  57.00  -7.15   50
 62  ω    -62.00 -37.00   0.50    0.14    --  -78.25  62.00-136.81   50
 63  ω    -79.00 -54.00   0.50    0.14    --  -78.25  87.00 -72.87   50
 64  ω   -114.00 -88.00   0.50    0.14    --  -78.25 138.00  27.42   52
 65  ω    -95.00 -70.00   0.50    0.14    --  -63.67 162.00  60.00   50
 66  ω   -103.00 -77.00   0.50    0.14    --  -78.25 136.00 146.11   52
 67  ω   -118.00 -73.00   0.50    0.14    --  -73.66 162.00  60.00   90
 68  ω   -110.00 -67.00   0.50    0.14    --  -78.25 133.00 161.81   86
 69  ω   -107.00 -82.00   0.50    0.14    --  -76.59 162.00  60.00   50
 70  ω   -107.00 -60.00   0.50    0.14    --  -78.25 127.00 148.45   94
 71  ω    -75.00 -48.00   0.50    0.14    --  -78.25 138.00  27.42   54
 72  ω   -100.00 -72.00   0.50    0.14    --  -78.25 125.00 103.47   56
 73  ω   -100.00 -74.00   0.50    0.14    --  -78.25 125.00 -49.86   52
 74  ω   -107.00 -81.00   0.50    0.14    --  -78.25 127.00-105.62   52
 75  ω   -111.00 -85.00   0.50    0.14    --  -78.25 134.00-169.42   52
 76  ω    -81.00 -55.00   0.50    0.14    --  -78.25 134.00-169.42   52
 77  ω    -62.00 -32.00   0.50    0.14    --  -73.66 125.00 -60.00   60
 78  ω    -98.00 -72.00   0.50    0.14    --  -73.66 125.00 -60.00   52
 79  ω   -100.00 -74.00   0.50    0.14    --  -73.66 125.00  30.00   52
 80  ω    -89.00 -53.00   0.50    0.14    --  -63.67 125.00 150.00   72
 81  ω   -104.00 -64.00   0.50    0.14    --  -78.25 123.00  85.75   80
 82  ω    -92.00 -40.00   0.50    0.14    --  -78.25 113.00 133.71  104
 83  ω    -64.00 -34.00   0.50    0.14    --  -73.66 125.00  30.00   60
 84  ω    -67.00 -42.00   0.50    0.14    --  -78.25  96.00   4.23   50
 85  ω    -82.00 -34.00   0.50    0.14    --  -63.67 117.00 -89.00   96
 86  ω    -91.00 -66.00   0.50    0.14    --  -76.59 117.00 -89.00   50
 87  ω    -88.00 -63.00   0.50    0.14    --  -73.66 117.00 -89.00   50
 88  ω    -87.00 -62.00   0.50    0.14    --  -78.25  95.00-179.04   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0160692000
_diffrn_orient_matrix_UB_12      0.0696660000
_diffrn_orient_matrix_UB_13      0.0513401000
_diffrn_orient_matrix_UB_21      -0.0111836000
_diffrn_orient_matrix_UB_22      -0.0614892000
_diffrn_orient_matrix_UB_23      0.0551419000
_diffrn_orient_matrix_UB_31      0.1681333000
_diffrn_orient_matrix_UB_32      -0.0048018000
_diffrn_orient_matrix_UB_33      0.0108931000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11791
_reflns_number_total             12537
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         12537
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+1.7923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00Z(H00Z), C010(H010), C012(H012), C016(H016), C018(H018), C019(H019),
 C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01J(H01W), C01K(H01X),
 C01L(H01Y), C01M(H01Z), C01Q(H1), C01R(H2), C01S(H3), C01U(H4), C01W(H6),
 C01Y(H7), C01Z(H8), C021(H021), C022(H022), C024(H024)
2.b Idealised Me refined as rotating group:
 C01C(H01A,H01B,H01C), C01I(H01T,H01U,H01V), C01N(H01H,H01I,H01J), C01O(H01,H,
 HA), C01P(H01K,H01L,H01M), C01T(H01N,H01O,H01P), C01V(H5,HB,HC), C01X(H01Q,
 H01R,H01S), C020(H02A,H02B,H02C), C023(H02D,H02E,H02F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sn1 Sn 0.43013(2) 0.44171(2) 0.64151(2) 0.02532(5) Uani 1 1 d . . . . .
Sn2 Sn 1.02151(2) -0.06420(2) 0.84946(2) 0.02941(5) Uani 1 1 d . . . . .
Fe2 Fe 0.75787(4) 0.04768(2) 0.62200(2) 0.02799(9) Uani 1 1 d . . . . .
Fe1 Fe 0.76209(4) 0.52291(2) 0.86891(2) 0.02664(8) Uani 1 1 d . . . . .
P4 P 0.58067(7) 0.47495(3) 0.78730(3) 0.02671(12) Uani 1 1 d . . . . .
P8 P 0.90205(7) -0.01668(4) 0.70367(3) 0.02876(12) Uani 1 1 d . . . . .
P3 P 0.51185(7) 0.34854(4) 0.80546(3) 0.03304(14) Uani 1 1 d . . . . .
P1 P 0.31588(7) 0.36473(4) 0.73096(3) 0.03286(14) Uani 1 1 d . . . . .
P2 P 0.36626(7) 0.44338(4) 0.82004(3) 0.03593(14) Uani 1 1 d . . . . .
P5 P 1.10428(9) -0.14654(4) 0.75765(4) 0.04110(16) Uani 1 1 d . . . . .
P6 P 1.10298(8) -0.06385(5) 0.67387(4) 0.04319(17) Uani 1 1 d . . . . .
P7 P 0.91147(9) -0.14586(4) 0.67885(4) 0.04432(18) Uani 1 1 d . . . . .
O4 O 0.8258(2) -0.05621(12) 0.51778(10) 0.0439(5) Uani 1 1 d . . . . .
O1 O 0.6379(2) 0.43921(13) 0.97303(10) 0.0471(5) Uani 1 1 d . . . . .
O2 O 0.9375(2) 0.39196(13) 0.83675(11) 0.0477(5) Uani 1 1 d . . . . .
O3 O 0.4996(2) -0.04993(15) 0.64554(12) 0.0551(6) Uani 1 1 d . . . . .
C00H C 0.6369(3) 0.40443(14) 0.62027(12) 0.0272(5) Uani 1 1 d . . . . .
C00I C 0.2819(2) 0.39389(14) 0.55582(11) 0.0265(5) Uani 1 1 d . . . . .
C00J C 0.7064(3) 0.64281(15) 0.84179(13) 0.0326(5) Uani 1 1 d . . . . .
C00K C 0.6423(3) 0.37816(15) 0.55613(12) 0.0297(5) Uani 1 1 d . . . . .
H00K H 0.555859 0.377058 0.524078 0.036 Uiso 1 1 calc R U . . .
C00L C 0.6576(3) 0.14694(15) 0.57477(12) 0.0308(5) Uani 1 1 d . . . . .
C00M C 0.4061(3) 0.56969(14) 0.63966(11) 0.0276(5) Uani 1 1 d . . . . .
C00N C 0.7332(3) 0.63586(14) 0.91202(13) 0.0327(5) Uani 1 1 d . . . . .
C00O C 0.7715(3) 0.35355(15) 0.53801(13) 0.0343(5) Uani 1 1 d . . . . .
H00O H 0.773232 0.336624 0.493755 0.041 Uiso 1 1 calc R U . . .
C00P C 0.2723(3) 0.31155(14) 0.53964(12) 0.0294(5) Uani 1 1 d . . . . .
H00P H 0.326458 0.275664 0.568410 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.5109(3) 0.62236(15) 0.61803(11) 0.0315(5) Uani 1 1 d . . . . .
H00Q H 0.591185 0.601331 0.601053 0.038 Uiso 1 1 calc R U . . .
C00R C 0.1846(3) 0.28115(15) 0.48200(13) 0.0326(5) Uani 1 1 d . . . . .
H00R H 0.180053 0.225080 0.471455 0.039 Uiso 1 1 calc R U . . .
C00S C 0.1994(3) 0.44466(15) 0.51293(12) 0.0307(5) Uani 1 1 d . . . . .
H00S H 0.203434 0.500819 0.523076 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8011(3) -0.01673(15) 0.56027(13) 0.0333(5) Uani 1 1 d . . . . .
C00U C 0.8823(3) 0.61383(15) 0.93088(13) 0.0334(5) Uani 1 1 d . . . . .
C00V C 0.6604(3) 0.15496(16) 0.64467(13) 0.0372(6) Uani 1 1 d . . . . .
C00W C 1.1066(3) 0.05890(14) 0.86109(12) 0.0305(5) Uani 1 1 d . . . . .
C00X C 0.7986(3) -0.08591(16) 0.86439(13) 0.0349(5) Uani 1 1 d . . . . .
C00Y C 0.8354(3) 0.62256(15) 0.81674(13) 0.0339(5) Uani 1 1 d . . . . .
C00Z C 0.2872(3) 0.60176(16) 0.66320(13) 0.0331(5) Uani 1 1 d . . . . .
H00Z H 0.213761 0.566481 0.677298 0.040 Uiso 1 1 calc R U . . .
C010 C 0.8976(3) 0.35361(16) 0.58423(14) 0.0361(6) Uani 1 1 d . . . . .
H010 H 0.985785 0.336214 0.571950 0.043 Uiso 1 1 calc R U . . .
C011 C 0.9450(3) 0.60598(15) 0.87250(14) 0.0358(6) Uani 1 1 d . . . . .
C012 C 0.1111(3) 0.41449(16) 0.45549(13) 0.0353(5) Uani 1 1 d . . . . .
H012 H 0.055673 0.449963 0.426806 0.042 Uiso 1 1 calc R U . . .
C013 C 0.9002(3) 0.15340(15) 0.62512(14) 0.0367(6) Uani 1 1 d . . . . .
C1 C 0.6843(3) 0.47078(15) 0.93050(13) 0.0340(5) Uani 1 1 d . . . . .
C015 C 0.8114(3) 0.15931(15) 0.67519(13) 0.0388(6) Uani 1 1 d . . . . .
C016 C 1.0399(4) 0.11411(17) 0.89646(13) 0.0424(6) Uani 1 1 d . . . . .
H016 H 0.956399 0.096915 0.915710 0.051 Uiso 1 1 calc R U . . .
C017 C 0.8051(3) 0.14738(15) 0.56293(13) 0.0339(5) Uani 1 1 d . . . . .
C018 C 0.2756(3) 0.68455(17) 0.66614(14) 0.0414(6) Uani 1 1 d . . . . .
H018 H 0.194751 0.705660 0.682575 0.050 Uiso 1 1 calc R U . . .
C019 C 0.3813(4) 0.73669(17) 0.64522(14) 0.0434(7) Uani 1 1 d . . . . .
H019 H 0.373095 0.793417 0.647390 0.052 Uiso 1 1 calc R U . . .
C2 C 0.8665(3) 0.44287(16) 0.84881(13) 0.0350(6) Uani 1 1 d . . . . .
C3 C 0.6032(3) -0.01263(17) 0.63697(14) 0.0380(6) Uani 1 1 d . . . . .
C01C C 0.5701(3) 0.67276(17) 0.80260(14) 0.0413(6) Uani 1 1 d . . . . .
H01A H 0.555766 0.649467 0.757767 0.062 Uiso 1 1 calc R U . . .
H01B H 0.580018 0.731787 0.800472 0.062 Uiso 1 1 calc R U . . .
H01C H 0.485232 0.656636 0.823911 0.062 Uiso 1 1 calc R U . . .
C01D C 0.7653(3) 0.40409(17) 0.66639(13) 0.0369(6) Uani 1 1 d . . . . .
H01D H 0.764246 0.421175 0.710661 0.044 Uiso 1 1 calc R U . . .
C01E C 0.1042(3) 0.33296(17) 0.44022(13) 0.0347(5) Uani 1 1 d . . . . .
H01E H 0.044230 0.312411 0.400953 0.042 Uiso 1 1 calc R U . . .
C01F C 0.8952(3) 0.37906(18) 0.64845(14) 0.0398(6) Uani 1 1 d . . . . .
H01F H 0.981901 0.379476 0.680308 0.048 Uiso 1 1 calc R U . . .
C01G C 0.4995(3) 0.70564(17) 0.62101(13) 0.0409(6) Uani 1 1 d . . . . .
H01G H 0.572155 0.741139 0.606551 0.049 Uiso 1 1 calc R U . . .
C01H C 1.1479(3) -0.11867(17) 0.93408(14) 0.0374(6) Uani 1 1 d . . . . .
C01I C 0.5238(3) 0.14599(19) 0.52264(15) 0.0440(7) Uani 1 1 d . . . . .
H01T H 0.538161 0.111947 0.485159 0.066 Uiso 1 1 calc R U . . .
H01U H 0.507693 0.201131 0.507666 0.066 Uiso 1 1 calc R U . . .
H01V H 0.438026 0.124281 0.541034 0.066 Uiso 1 1 calc R U . . .
C01J C 0.7731(3) -0.11406(17) 0.92562(15) 0.0432(6) Uani 1 1 d . . . . .
H01W H 0.853954 -0.122847 0.959053 0.052 Uiso 1 1 calc R U . . .
C01K C 1.2294(3) 0.08529(17) 0.83384(15) 0.0418(6) Uani 1 1 d . . . . .
H01X H 1.276353 0.048402 0.809695 0.050 Uiso 1 1 calc R U . . .
C01L C 1.2359(3) -0.06948(19) 0.98191(14) 0.0440(6) Uani 1 1 d . . . . .
H01Y H 1.234500 -0.012472 0.978363 0.053 Uiso 1 1 calc R U . . .
C01M C 0.6313(4) -0.1294(2) 0.93835(18) 0.0543(8) Uani 1 1 d . . . . .
H01Z H 0.615773 -0.146951 0.980838 0.065 Uiso 1 1 calc R U . . .
C01N C 0.6302(3) 0.65383(19) 0.95892(15) 0.0448(7) Uani 1 1 d . . . . .
H01H H 0.528652 0.643178 0.936841 0.067 Uiso 1 1 calc R U . . .
H01I H 0.645834 0.710697 0.973079 0.067 Uiso 1 1 calc R U . . .
H01J H 0.648666 0.619406 0.997568 0.067 Uiso 1 1 calc R U . . .
C01O C 1.0651(3) 0.15977(19) 0.63527(17) 0.0481(7) Uani 1 1 d . . . . .
H01 H 1.103280 0.135719 0.677511 0.072 Uiso 1 1 calc R U . . .
H H 1.100205 0.216754 0.635683 0.072 Uiso 1 1 calc R U . . .
HA H 1.099511 0.130991 0.599237 0.072 Uiso 1 1 calc R U . . .
C01P C 0.9569(3) 0.60595(17) 1.00056(14) 0.0431(7) Uani 1 1 d . . . . .
H01K H 0.885626 0.584028 1.027565 0.065 Uiso 1 1 calc R U . . .
H01L H 0.997096 0.659187 1.018177 0.065 Uiso 1 1 calc R U . . .
H01M H 1.036711 0.569486 1.001596 0.065 Uiso 1 1 calc R U . . .
C01Q C 1.2446(4) -0.2340(2) 0.9934(2) 0.0611(9) Uani 1 1 d . . . . .
H1 H 1.247722 -0.290953 0.996859 0.073 Uiso 1 1 calc R U . . .
C01R C 1.2838(4) 0.1654(2) 0.84173(17) 0.0513(8) Uani 1 1 d . . . . .
H2 H 1.367829 0.182931 0.822986 0.062 Uiso 1 1 calc R U . . .
C01S C 1.1530(3) -0.20142(19) 0.94091(18) 0.0501(8) Uani 1 1 d . . . . .
H3 H 1.093219 -0.236519 0.909396 0.060 Uiso 1 1 calc R U . . .
C01T C 0.8574(4) 0.62583(19) 0.74597(14) 0.0458(7) Uani 1 1 d . . . . .
H01N H 0.929211 0.587236 0.738069 0.069 Uiso 1 1 calc R U . . .
H01O H 0.893593 0.680453 0.736226 0.069 Uiso 1 1 calc R U . . .
H01P H 0.763673 0.611928 0.717283 0.069 Uiso 1 1 calc R U . . .
C01U C 1.3264(4) -0.1022(2) 1.03507(15) 0.0505(7) Uani 1 1 d . . . . .
H4 H 1.385019 -0.067809 1.067505 0.061 Uiso 1 1 calc R U . . .
C01V C 0.8507(3) 0.14603(19) 0.49619(14) 0.0437(6) Uani 1 1 d . . . . .
H5 H 0.944869 0.121000 0.498961 0.066 Uiso 1 1 calc R U . . .
HB H 0.861310 0.201416 0.480583 0.066 Uiso 1 1 calc R U . . .
HC H 0.775959 0.114785 0.465234 0.066 Uiso 1 1 calc R U . . .
C01W C 0.6771(3) -0.0748(2) 0.81637(16) 0.0480(7) Uani 1 1 d . . . . .
H6 H 0.691628 -0.055029 0.774396 0.058 Uiso 1 1 calc R U . . .
C01X C 1.1010(3) 0.5884(2) 0.86832(18) 0.0493(7) Uani 1 1 d . . . . .
H01Q H 1.143512 0.561510 0.908581 0.074 Uiso 1 1 calc R U . . .
H01R H 1.158459 0.639140 0.863764 0.074 Uiso 1 1 calc R U . . .
H01S H 1.102872 0.553159 0.829881 0.074 Uiso 1 1 calc R U . . .
C01Y C 1.3294(4) -0.1851(2) 1.03977(17) 0.0573(9) Uani 1 1 d . . . . .
H7 H 1.390837 -0.207984 1.075479 0.069 Uiso 1 1 calc R U . . .
C01Z C 0.5131(4) -0.1194(2) 0.8902(2) 0.0585(9) Uani 1 1 d . . . . .
H8 H 0.416262 -0.131225 0.899181 0.070 Uiso 1 1 calc R U . . .
C020 C 0.8651(4) 0.17551(19) 0.74769(15) 0.0524(8) Uani 1 1 d . . . . .
H02A H 0.797533 0.147667 0.773692 0.079 Uiso 1 1 calc R U . . .
H02B H 0.869242 0.233742 0.756904 0.079 Uiso 1 1 calc R U . . .
H02C H 0.963379 0.155662 0.759633 0.079 Uiso 1 1 calc R U . . .
C021 C 1.2171(4) 0.21924(19) 0.87631(15) 0.0564(9) Uani 1 1 d . . . . .
H021 H 1.254701 0.273895 0.881517 0.068 Uiso 1 1 calc R U . . .
C022 C 1.0944(5) 0.19383(19) 0.90374(15) 0.0571(9) Uani 1 1 d . . . . .
H022 H 1.047709 0.231200 0.927568 0.069 Uiso 1 1 calc R U . . .
C023 C 0.5311(4) 0.1643(2) 0.67881(17) 0.0540(8) Uani 1 1 d . . . . .
H02D H 0.443745 0.136486 0.652892 0.081 Uiso 1 1 calc R U . . .
H02E H 0.514914 0.221762 0.683188 0.081 Uiso 1 1 calc R U . . .
H02F H 0.549625 0.140681 0.722770 0.081 Uiso 1 1 calc R U . . .
C024 C 0.5342(4) -0.0924(2) 0.82889(19) 0.0586(9) Uani 1 1 d . . . . .
H024 H 0.452338 -0.085748 0.795404 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sn1 P1 2.5675(7) . ?
Sn1 C00H 2.149(2) . ?
Sn1 C00I 2.162(2) . ?
Sn1 C00M 2.148(2) . ?
Sn2 P5 2.5549(7) . ?
Sn2 C00W 2.140(2) . ?
Sn2 C00X 2.138(3) . ?
Sn2 C01H 2.170(3) . ?
Fe2 P8 2.2848(7) . ?
Fe2 C00L 2.107(2) . ?
Fe2 C4 1.758(3) . ?
Fe2 C00V 2.123(3) . ?
Fe2 C013 2.121(3) . ?
Fe2 C015 2.132(2) . ?
Fe2 C017 2.123(3) . ?
Fe2 C3 1.762(3) . ?
Fe1 P4 2.2734(7) . ?
Fe1 C00J 2.142(2) . ?
Fe1 C00N 2.114(2) . ?
Fe1 C00U 2.107(2) . ?
Fe1 C00Y 2.111(3) . ?
Fe1 C011 2.105(3) . ?
Fe1 C1 1.757(3) . ?
Fe1 C2 1.771(3) . ?
P4 P3 2.2060(9) . ?
P4 P2 2.2233(9) . ?
P8 P6 2.2261(9) . ?
P8 P7 2.2084(9) . ?
P3 P1 2.2080(9) . ?
P3 P2 2.1796(10) . ?
P1 P2 2.2063(9) . ?
P5 P6 2.2065(11) . ?
P5 P7 2.2082(10) . ?
P6 P7 2.1803(12) . ?
O4 C4 1.145(3) . ?
O1 C1 1.147(3) . ?
O2 C2 1.149(3) . ?
O3 C3 1.145(3) . ?
C00H C00K 1.391(3) . ?
C00H C01D 1.396(3) . ?
C00I C00P 1.397(3) . ?
C00I C00S 1.394(3) . ?
C00J C00N 1.429(4) . ?
C00J C00Y 1.427(4) . ?
C00J C01C 1.497(4) . ?
C00K H00K 0.9500 . ?
C00K C00O 1.387(4) . ?
C00L C00V 1.434(4) . ?
C00L C017 1.421(4) . ?
C00L C01I 1.500(4) . ?
C00M C00Q 1.391(4) . ?
C00M C00Z 1.398(3) . ?
C00N C00U 1.440(4) . ?
C00N C01N 1.495(4) . ?
C00O H00O 0.9500 . ?
C00O C010 1.380(4) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.394(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C01G 1.394(4) . ?
C00R H00R 0.9500 . ?
C00R C01E 1.384(4) . ?
C00S H00S 0.9500 . ?
C00S C012 1.392(4) . ?
C00U C011 1.417(4) . ?
C00U C01P 1.495(4) . ?
C00V C015 1.433(4) . ?
C00V C023 1.491(4) . ?
C00W C016 1.394(4) . ?
C00W C01K 1.390(4) . ?
C00X C01J 1.392(4) . ?
C00X C01W 1.394(4) . ?
C00Y C011 1.443(4) . ?
C00Y C01T 1.497(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C018 1.386(4) . ?
C010 H010 0.9500 . ?
C010 C01F 1.383(4) . ?
C011 C01X 1.503(4) . ?
C012 H012 0.9500 . ?
C012 C01E 1.381(4) . ?
C013 C015 1.417(4) . ?
C013 C017 1.428(4) . ?
C013 C01O 1.502(4) . ?
C015 C020 1.507(4) . ?
C016 H016 0.9500 . ?
C016 C022 1.384(4) . ?
C017 C01V 1.494(4) . ?
C018 H018 0.9500 . ?
C018 C019 1.385(5) . ?
C019 H019 0.9500 . ?
C019 C01G 1.392(4) . ?
C01C H01A 0.9800 . ?
C01C H01B 0.9800 . ?
C01C H01C 0.9800 . ?
C01D H01D 0.9500 . ?
C01D C01F 1.394(4) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01H C01L 1.393(4) . ?
C01H C01S 1.384(4) . ?
C01I H01T 0.9800 . ?
C01I H01U 0.9800 . ?
C01I H01V 0.9800 . ?
C01J H01W 0.9500 . ?
C01J C01M 1.384(4) . ?
C01K H01X 0.9500 . ?
C01K C01R 1.391(4) . ?
C01L H01Y 0.9500 . ?
C01L C01U 1.400(4) . ?
C01M H01Z 0.9500 . ?
C01M C01Z 1.371(5) . ?
C01N H01H 0.9800 . ?
C01N H01I 0.9800 . ?
C01N H01J 0.9800 . ?
C01O H01 0.9800 . ?
C01O H 0.9800 . ?
C01O HA 0.9800 . ?
C01P H01K 0.9800 . ?
C01P H01L 0.9800 . ?
C01P H01M 0.9800 . ?
C01Q H1 0.9500 . ?
C01Q C01S 1.395(4) . ?
C01Q C01Y 1.359(5) . ?
C01R H2 0.9500 . ?
C01R C021 1.368(5) . ?
C01S H3 0.9500 . ?
C01T H01N 0.9800 . ?
C01T H01O 0.9800 . ?
C01T H01P 0.9800 . ?
C01U H4 0.9500 . ?
C01U C01Y 1.381(5) . ?
C01V H5 0.9800 . ?
C01V HB 0.9800 . ?
C01V HC 0.9800 . ?
C01W H6 0.9500 . ?
C01W C024 1.398(4) . ?
C01X H01Q 0.9800 . ?
C01X H01R 0.9800 . ?
C01X H01S 0.9800 . ?
C01Y H7 0.9500 . ?
C01Z H8 0.9500 . ?
C01Z C024 1.376(5) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H021 0.9500 . ?
C021 C022 1.387(5) . ?
C022 H022 0.9500 . ?
C023 H02D 0.9800 . ?
C023 H02E 0.9800 . ?
C023 H02F 0.9800 . ?
C024 H024 0.9500 . ?

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
C00H Sn1 P1 117.30(7) . . ?
C00H Sn1 C00I 101.13(9) . . ?
C00I Sn1 P1 98.54(7) . . ?
C00M Sn1 P1 115.85(7) . . ?
C00M Sn1 C00H 115.30(9) . . ?
C00M Sn1 C00I 104.77(9) . . ?
C00W Sn2 P5 116.34(7) . . ?
C00W Sn2 C01H 101.25(10) . . ?
C00X Sn2 P5 116.79(7) . . ?
C00X Sn2 C00W 115.51(10) . . ?
C00X Sn2 C01H 103.99(10) . . ?
C01H Sn2 P5 98.85(8) . . ?
C00L Fe2 P8 155.88(7) . . ?
C00L Fe2 C00V 39.62(10) . . ?
C00L Fe2 C013 66.23(10) . . ?
C00L Fe2 C015 66.01(10) . . ?
C00L Fe2 C017 39.25(10) . . ?
C4 Fe2 P8 92.40(9) . . ?
C4 Fe2 C00L 107.61(11) . . ?
C4 Fe2 C00V 147.18(11) . . ?
C4 Fe2 C013 107.31(12) . . ?
C4 Fe2 C015 146.16(12) . . ?
C4 Fe2 C017 88.52(11) . . ?
C4 Fe2 C3 95.01(12) . . ?
C00V Fe2 P8 119.76(8) . . ?
C00V Fe2 C015 39.36(11) . . ?
C013 Fe2 P8 95.43(8) . . ?
C013 Fe2 C00V 66.05(11) . . ?
C013 Fe2 C015 38.92(11) . . ?
C013 Fe2 C017 39.34(10) . . ?
C015 Fe2 P8 89.87(7) . . ?
C017 Fe2 P8 131.54(8) . . ?
C017 Fe2 C00V 65.88(11) . . ?
C017 Fe2 C015 65.41(10) . . ?
C3 Fe2 P8 90.01(10) . . ?
C3 Fe2 C00L 101.21(12) . . ?
C3 Fe2 C00V 91.62(12) . . ?
C3 Fe2 C013 156.72(12) . . ?
C3 Fe2 C015 118.76(13) . . ?
C3 Fe2 C017 138.19(12) . . ?
C00J Fe1 P4 88.45(7) . . ?
C00N Fe1 P4 116.52(8) . . ?
C00N Fe1 C00J 39.22(10) . . ?
C00U Fe1 P4 154.34(8) . . ?
C00U Fe1 C00J 66.19(10) . . ?
C00U Fe1 C00N 39.90(10) . . ?
C00U Fe1 C00Y 66.70(10) . . ?
C00Y Fe1 P4 96.52(7) . . ?
C00Y Fe1 C00J 39.19(10) . . ?
C00Y Fe1 C00N 66.38(10) . . ?
C011 Fe1 P4 134.26(8) . . ?
C011 Fe1 C00J 66.07(10) . . ?
C011 Fe1 C00N 66.39(10) . . ?
C011 Fe1 C00U 39.33(11) . . ?
C011 Fe1 C00Y 40.02(10) . . ?
C1 Fe1 P4 92.93(9) . . ?
C1 Fe1 C00J 121.74(12) . . ?
C1 Fe1 C00N 91.65(11) . . ?
C1 Fe1 C00U 97.10(11) . . ?
C1 Fe1 C00Y 158.03(11) . . ?
C1 Fe1 C011 132.63(12) . . ?
C1 Fe1 C2 95.50(13) . . ?
C2 Fe1 P4 87.68(8) . . ?
C2 Fe1 C00J 142.70(12) . . ?
C2 Fe1 C00N 154.39(11) . . ?
C2 Fe1 C00U 114.63(11) . . ?
C2 Fe1 C00Y 104.64(12) . . ?
C2 Fe1 C011 91.09(12) . . ?
P3 P4 Fe1 110.63(3) . . ?
P3 P4 P2 58.95(3) . . ?
P2 P4 Fe1 114.72(3) . . ?
P6 P8 Fe2 114.56(3) . . ?
P7 P8 Fe2 111.44(3) . . ?
P7 P8 P6 58.90(4) . . ?
P4 P3 P1 86.70(3) . . ?
P2 P3 P4 60.92(3) . . ?
P2 P3 P1 60.37(3) . . ?
P3 P1 Sn1 101.30(3) . . ?
P2 P1 Sn1 105.14(3) . . ?
P2 P1 P3 59.17(3) . . ?
P3 P2 P4 60.13(3) . . ?
P3 P2 P1 60.45(3) . . ?
P1 P2 P4 86.32(3) . . ?
P6 P5 Sn2 105.30(3) . . ?
P6 P5 P7 59.19(4) . . ?
P7 P5 Sn2 101.87(3) . . ?
P5 P6 P8 86.59(4) . . ?
P7 P6 P8 60.14(3) . . ?
P7 P6 P5 60.44(4) . . ?
P5 P7 P8 86.98(3) . . ?
P6 P7 P8 60.96(3) . . ?
P6 P7 P5 60.37(4) . . ?
C00K C00H Sn1 117.51(17) . . ?
C00K C00H C01D 117.9(2) . . ?
C01D C00H Sn1 124.63(18) . . ?
C00P C00I Sn1 120.85(17) . . ?
C00S C00I Sn1 121.15(17) . . ?
C00S C00I C00P 117.9(2) . . ?
C00N C00J Fe1 69.35(14) . . ?
C00N C00J C01C 125.2(3) . . ?
C00Y C00J Fe1 69.26(14) . . ?
C00Y C00J C00N 108.2(2) . . ?
C00Y C00J C01C 126.4(2) . . ?
C01C C00J Fe1 130.76(19) . . ?
C00H C00K H00K 119.3 . . ?
C00O C00K C00H 121.3(2) . . ?
C00O C00K H00K 119.3 . . ?
C00V C00L Fe2 70.79(14) . . ?
C00V C00L C01I 126.2(2) . . ?
C017 C00L Fe2 70.97(14) . . ?
C017 C00L C00V 108.0(2) . . ?
C017 C00L C01I 125.6(2) . . ?
C01I C00L Fe2 128.04(19) . . ?
C00Q C00M Sn1 121.06(18) . . ?
C00Q C00M C00Z 118.8(2) . . ?
C00Z C00M Sn1 120.10(19) . . ?
C00J C00N Fe1 71.43(14) . . ?
C00J C00N C00U 107.9(2) . . ?
C00J C00N C01N 126.7(3) . . ?
C00U C00N Fe1 69.77(14) . . ?
C00U C00N C01N 125.2(2) . . ?
C01N C00N Fe1 127.63(19) . . ?
C00K C00O H00O 120.0 . . ?
C010 C00O C00K 120.1(2) . . ?
C010 C00O H00O 120.0 . . ?
C00I C00P H00P 119.4 . . ?
C00R C00P C00I 121.1(2) . . ?
C00R C00P H00P 119.4 . . ?
C00M C00Q H00Q 119.7 . . ?
C00M C00Q C01G 120.7(3) . . ?
C01G C00Q H00Q 119.7 . . ?
C00P C00R H00R 120.1 . . ?
C01E C00R C00P 119.7(2) . . ?
C01E C00R H00R 120.1 . . ?
C00I C00S H00S 119.4 . . ?
C012 C00S C00I 121.1(2) . . ?
C012 C00S H00S 119.4 . . ?
O4 C4 Fe2 176.6(2) . . ?
C00N C00U Fe1 70.33(14) . . ?
C00N C00U C01P 124.8(3) . . ?
C011 C00U Fe1 70.28(14) . . ?
C011 C00U C00N 107.9(2) . . ?
C011 C00U C01P 127.3(3) . . ?
C01P C00U Fe1 127.59(19) . . ?
C00L C00V Fe2 69.59(14) . . ?
C00L C00V C023 126.3(3) . . ?
C015 C00V Fe2 70.66(14) . . ?
C015 C00V C00L 107.3(2) . . ?
C015 C00V C023 126.2(3) . . ?
C023 C00V Fe2 128.9(2) . . ?
C016 C00W Sn2 120.4(2) . . ?
C01K C00W Sn2 120.83(19) . . ?
C01K C00W C016 118.7(2) . . ?
C01J C00X Sn2 118.0(2) . . ?
C01J C00X C01W 117.8(3) . . ?
C01W C00X Sn2 124.2(2) . . ?
C00J C00Y Fe1 71.55(15) . . ?
C00J C00Y C011 107.6(2) . . ?
C00J C00Y C01T 125.9(3) . . ?
C011 C00Y Fe1 69.76(14) . . ?
C011 C00Y C01T 126.2(3) . . ?
C01T C00Y Fe1 128.47(19) . . ?
C00M C00Z H00Z 119.7 . . ?
C018 C00Z C00M 120.6(3) . . ?
C018 C00Z H00Z 119.7 . . ?
C00O C010 H010 120.1 . . ?
C00O C010 C01F 119.9(2) . . ?
C01F C010 H010 120.1 . . ?
C00U C011 Fe1 70.39(15) . . ?
C00U C011 C00Y 108.3(2) . . ?
C00U C011 C01X 126.7(3) . . ?
C00Y C011 Fe1 70.22(14) . . ?
C00Y C011 C01X 124.9(3) . . ?
C01X C011 Fe1 127.9(2) . . ?
C00S C012 H012 120.0 . . ?
C01E C012 C00S 120.0(2) . . ?
C01E C012 H012 120.0 . . ?
C015 C013 Fe2 70.98(15) . . ?
C015 C013 C017 107.8(2) . . ?
C015 C013 C01O 125.9(3) . . ?
C017 C013 Fe2 70.42(15) . . ?
C017 C013 C01O 126.0(3) . . ?
C01O C013 Fe2 128.1(2) . . ?
O1 C1 Fe1 176.6(2) . . ?
C00V C015 Fe2 69.98(14) . . ?
C00V C015 C020 125.0(3) . . ?
C013 C015 Fe2 70.10(15) . . ?
C013 C015 C00V 108.5(2) . . ?
C013 C015 C020 126.3(3) . . ?
C020 C015 Fe2 130.13(19) . . ?
C00W C016 H016 119.8 . . ?
C022 C016 C00W 120.5(3) . . ?
C022 C016 H016 119.8 . . ?
C00L C017 Fe2 69.78(15) . . ?
C00L C017 C013 108.3(2) . . ?
C00L C017 C01V 125.0(2) . . ?
C013 C017 Fe2 70.25(15) . . ?
C013 C017 C01V 126.6(3) . . ?
C01V C017 Fe2 128.07(19) . . ?
C00Z C018 H018 119.8 . . ?
C019 C018 C00Z 120.3(3) . . ?
C019 C018 H018 119.8 . . ?
C018 C019 H019 120.1 . . ?
C018 C019 C01G 119.8(3) . . ?
C01G C019 H019 120.1 . . ?
O2 C2 Fe1 178.2(2) . . ?
O3 C3 Fe2 177.6(3) . . ?
C00J C01C H01A 109.5 . . ?
C00J C01C H01B 109.5 . . ?
C00J C01C H01C 109.5 . . ?
H01A C01C H01B 109.5 . . ?
H01A C01C H01C 109.5 . . ?
H01B C01C H01C 109.5 . . ?
C00H C01D H01D 119.5 . . ?
C01F C01D C00H 121.0(2) . . ?
C01F C01D H01D 119.5 . . ?
C00R C01E H01E 119.9 . . ?
C012 C01E C00R 120.1(2) . . ?
C012 C01E H01E 119.9 . . ?
C010 C01F C01D 119.9(3) . . ?
C010 C01F H01F 120.0 . . ?
C01D C01F H01F 120.0 . . ?
C00Q C01G H01G 120.1 . . ?
C019 C01G C00Q 119.9(3) . . ?
C019 C01G H01G 120.1 . . ?
C01L C01H Sn2 119.6(2) . . ?
C01S C01H Sn2 122.7(2) . . ?
C01S C01H C01L 117.6(3) . . ?
C00L C01I H01T 109.5 . . ?
C00L C01I H01U 109.5 . . ?
C00L C01I H01V 109.5 . . ?
H01T C01I H01U 109.5 . . ?
H01T C01I H01V 109.5 . . ?
H01U C01I H01V 109.5 . . ?
C00X C01J H01W 119.6 . . ?
C01M C01J C00X 120.8(3) . . ?
C01M C01J H01W 119.6 . . ?
C00W C01K H01X 119.8 . . ?
C00W C01K C01R 120.3(3) . . ?
C01R C01K H01X 119.8 . . ?
C01H C01L H01Y 119.3 . . ?
C01H C01L C01U 121.5(3) . . ?
C01U C01L H01Y 119.3 . . ?
C01J C01M H01Z 119.7 . . ?
C01Z C01M C01J 120.6(3) . . ?
C01Z C01M H01Z 119.7 . . ?
C00N C01N H01H 109.5 . . ?
C00N C01N H01I 109.5 . . ?
C00N C01N H01J 109.5 . . ?
H01H C01N H01I 109.5 . . ?
H01H C01N H01J 109.5 . . ?
H01I C01N H01J 109.5 . . ?
C013 C01O H01 109.5 . . ?
C013 C01O H 109.5 . . ?
C013 C01O HA 109.5 . . ?
H01 C01O H 109.5 . . ?
H01 C01O HA 109.5 . . ?
H C01O HA 109.5 . . ?
C00U C01P H01K 109.5 . . ?
C00U C01P H01L 109.5 . . ?
C00U C01P H01M 109.5 . . ?
H01K C01P H01L 109.5 . . ?
H01K C01P H01M 109.5 . . ?
H01L C01P H01M 109.5 . . ?
C01S C01Q H1 119.7 . . ?
C01Y C01Q H1 119.7 . . ?
C01Y C01Q C01S 120.7(3) . . ?
C01K C01R H2 119.8 . . ?
C021 C01R C01K 120.4(3) . . ?
C021 C01R H2 119.8 . . ?
C01H C01S C01Q 120.9(3) . . ?
C01H C01S H3 119.5 . . ?
C01Q C01S H3 119.5 . . ?
C00Y C01T H01N 109.5 . . ?
C00Y C01T H01O 109.5 . . ?
C00Y C01T H01P 109.5 . . ?
H01N C01T H01O 109.5 . . ?
H01N C01T H01P 109.5 . . ?
H01O C01T H01P 109.5 . . ?
C01L C01U H4 120.4 . . ?
C01Y C01U C01L 119.2(3) . . ?
C01Y C01U H4 120.4 . . ?
C017 C01V H5 109.5 . . ?
C017 C01V HB 109.5 . . ?
C017 C01V HC 109.5 . . ?
H5 C01V HB 109.5 . . ?
H5 C01V HC 109.5 . . ?
HB C01V HC 109.5 . . ?
C00X C01W H6 119.4 . . ?
C00X C01W C024 121.2(3) . . ?
C024 C01W H6 119.4 . . ?
C011 C01X H01Q 109.5 . . ?
C011 C01X H01R 109.5 . . ?
C011 C01X H01S 109.5 . . ?
H01Q C01X H01R 109.5 . . ?
H01Q C01X H01S 109.5 . . ?
H01R C01X H01S 109.5 . . ?
C01Q C01Y C01U 120.2(3) . . ?
C01Q C01Y H7 119.9 . . ?
C01U C01Y H7 119.9 . . ?
C01M C01Z H8 119.9 . . ?
C01M C01Z C024 120.2(3) . . ?
C024 C01Z H8 119.9 . . ?
C015 C020 H02A 109.5 . . ?
C015 C020 H02B 109.5 . . ?
C015 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01R C021 H021 120.1 . . ?
C01R C021 C022 119.9(3) . . ?
C022 C021 H021 120.1 . . ?
C016 C022 C021 120.1(3) . . ?
C016 C022 H022 119.9 . . ?
C021 C022 H022 119.9 . . ?
C00V C023 H02D 109.5 . . ?
C00V C023 H02E 109.5 . . ?
C00V C023 H02F 109.5 . . ?
H02D C023 H02E 109.5 . . ?
H02D C023 H02F 109.5 . . ?
H02E C023 H02F 109.5 . . ?
C01W C024 H024 120.3 . . ?
C01Z C024 C01W 119.4(3) . . ?
C01Z C024 H024 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 C00H C00K C00O 179.55(19) . . . . ?
Sn1 C00H C01D C01F -179.9(2) . . . . ?
Sn1 C00I C00P C00R -175.49(19) . . . . ?
Sn1 C00I C00S C012 175.79(19) . . . . ?
Sn1 C00M C00Q C01G -175.81(18) . . . . ?
Sn1 C00M C00Z C018 175.90(19) . . . . ?
Sn2 C00W C016 C022 -179.7(2) . . . . ?
Sn2 C00W C01K C01R -180.0(2) . . . . ?
Sn2 C00X C01J C01M -179.9(2) . . . . ?
Sn2 C00X C01W C024 178.2(3) . . . . ?
Sn2 C01H C01L C01U -175.9(2) . . . . ?
Sn2 C01H C01S C01Q 174.9(3) . . . . ?
Fe2 C00L C00V C015 60.91(17) . . . . ?
Fe2 C00L C00V C023 -123.9(3) . . . . ?
Fe2 C00L C017 C013 -59.90(18) . . . . ?
Fe2 C00L C017 C01V 123.0(3) . . . . ?
Fe2 C00V C015 C013 59.74(18) . . . . ?
Fe2 C00V C015 C020 -125.6(3) . . . . ?
Fe2 C013 C015 C00V -59.66(18) . . . . ?
Fe2 C013 C015 C020 125.8(3) . . . . ?
Fe2 C013 C017 C00L 59.60(18) . . . . ?
Fe2 C013 C017 C01V -123.3(3) . . . . ?
Fe1 C00J C00N C00U 60.52(17) . . . . ?
Fe1 C00J C00N C01N -123.6(3) . . . . ?
Fe1 C00J C00Y C011 -60.77(17) . . . . ?
Fe1 C00J C00Y C01T 124.6(3) . . . . ?
Fe1 C00N C00U C011 60.54(17) . . . . ?
Fe1 C00N C00U C01P -122.7(3) . . . . ?
Fe1 C00U C011 C00Y 60.23(17) . . . . ?
Fe1 C00U C011 C01X -123.2(3) . . . . ?
Fe1 C00Y C011 C00U -60.34(18) . . . . ?
Fe1 C00Y C011 C01X 123.0(3) . . . . ?
C00H C00K C00O C010 1.0(4) . . . . ?
C00H C01D C01F C010 -0.4(4) . . . . ?
C00I C00P C00R C01E -0.7(4) . . . . ?
C00I C00S C012 C01E 0.0(4) . . . . ?
C00J C00N C00U Fe1 -61.57(17) . . . . ?
C00J C00N C00U C011 -1.0(3) . . . . ?
C00J C00N C00U C01P 175.7(2) . . . . ?
C00J C00Y C011 Fe1 61.92(17) . . . . ?
C00J C00Y C011 C00U 1.6(3) . . . . ?
C00J C00Y C011 C01X -175.1(2) . . . . ?
C00K C00H C01D C01F 0.7(4) . . . . ?
C00K C00O C010 C01F -0.7(4) . . . . ?
C00L C00V C015 Fe2 -60.23(17) . . . . ?
C00L C00V C015 C013 -0.5(3) . . . . ?
C00L C00V C015 C020 174.2(2) . . . . ?
C00M C00Q C01G C019 -0.7(4) . . . . ?
C00M C00Z C018 C019 0.5(4) . . . . ?
C00N C00J C00Y Fe1 58.55(17) . . . . ?
C00N C00J C00Y C011 -2.2(3) . . . . ?
C00N C00J C00Y C01T -176.8(2) . . . . ?
C00N C00U C011 Fe1 -60.57(17) . . . . ?
C00N C00U C011 C00Y -0.3(3) . . . . ?
C00N C00U C011 C01X 176.3(3) . . . . ?
C00O C010 C01F C01D 0.4(4) . . . . ?
C00P C00I C00S C012 -0.5(4) . . . . ?
C00P C00R C01E C012 0.1(4) . . . . ?
C00Q C00M C00Z C018 -1.3(4) . . . . ?
C00S C00I C00P C00R 0.8(4) . . . . ?
C00S C012 C01E C00R 0.2(4) . . . . ?
C00V C00L C017 Fe2 61.46(17) . . . . ?
C00V C00L C017 C013 1.6(3) . . . . ?
C00V C00L C017 C01V -175.6(2) . . . . ?
C00W C016 C022 C021 -0.6(5) . . . . ?
C00W C01K C01R C021 -0.1(5) . . . . ?
C00X C01J C01M C01Z 2.0(5) . . . . ?
C00X C01W C024 C01Z 1.4(6) . . . . ?
C00Y C00J C00N Fe1 -58.50(17) . . . . ?
C00Y C00J C00N C00U 2.0(3) . . . . ?
C00Y C00J C00N C01N 177.9(2) . . . . ?
C00Z C00M C00Q C01G 1.3(4) . . . . ?
C00Z C018 C019 C01G 0.1(4) . . . . ?
C015 C013 C017 Fe2 -61.46(18) . . . . ?
C015 C013 C017 C00L -1.9(3) . . . . ?
C015 C013 C017 C01V 175.2(2) . . . . ?
C016 C00W C01K C01R -0.2(4) . . . . ?
C017 C00L C00V Fe2 -61.58(17) . . . . ?
C017 C00L C00V C015 -0.7(3) . . . . ?
C017 C00L C00V C023 174.5(3) . . . . ?
C017 C013 C015 Fe2 61.10(17) . . . . ?
C017 C013 C015 C00V 1.4(3) . . . . ?
C017 C013 C015 C020 -173.1(2) . . . . ?
C018 C019 C01G C00Q -0.1(4) . . . . ?
C01C C00J C00N Fe1 126.0(3) . . . . ?
C01C C00J C00N C00U -173.5(2) . . . . ?
C01C C00J C00N C01N 2.4(4) . . . . ?
C01C C00J C00Y Fe1 -126.0(3) . . . . ?
C01C C00J C00Y C011 173.2(2) . . . . ?
C01C C00J C00Y C01T -1.4(4) . . . . ?
C01D C00H C00K C00O -1.0(4) . . . . ?
C01H C01L C01U C01Y 0.6(5) . . . . ?
C01I C00L C00V Fe2 123.6(3) . . . . ?
C01I C00L C00V C015 -175.5(2) . . . . ?
C01I C00L C00V C023 -0.3(4) . . . . ?
C01I C00L C017 Fe2 -123.7(3) . . . . ?
C01I C00L C017 C013 176.4(2) . . . . ?
C01I C00L C017 C01V -0.7(4) . . . . ?
C01J C00X C01W C024 -0.8(5) . . . . ?
C01J C01M C01Z C024 -1.3(6) . . . . ?
C01K C00W C016 C022 0.5(4) . . . . ?
C01K C01R C021 C022 0.0(5) . . . . ?
C01L C01H C01S C01Q -0.8(5) . . . . ?
C01L C01U C01Y C01Q -0.4(5) . . . . ?
C01M C01Z C024 C01W -0.3(6) . . . . ?
C01N C00N C00U Fe1 122.4(3) . . . . ?
C01N C00N C00U C011 -177.0(2) . . . . ?
C01N C00N C00U C01P -0.3(4) . . . . ?
C01O C013 C015 Fe2 -123.8(3) . . . . ?
C01O C013 C015 C00V 176.5(3) . . . . ?
C01O C013 C015 C020 1.9(4) . . . . ?
C01O C013 C017 Fe2 123.5(3) . . . . ?
C01O C013 C017 C00L -176.9(3) . . . . ?
C01O C013 C017 C01V 0.2(4) . . . . ?
C01P C00U C011 Fe1 122.8(3) . . . . ?
C01P C00U C011 C00Y -177.0(2) . . . . ?
C01P C00U C011 C01X -0.4(4) . . . . ?
C01R C021 C022 C016 0.3(5) . . . . ?
C01S C01H C01L C01U 0.0(4) . . . . ?
C01S C01Q C01Y C01U -0.4(6) . . . . ?
C01T C00Y C011 Fe1 -123.5(3) . . . . ?
C01T C00Y C011 C00U 176.2(2) . . . . ?
C01T C00Y C011 C01X -0.5(4) . . . . ?
C01W C00X C01J C01M -0.9(4) . . . . ?
C01Y C01Q C01S C01H 1.1(6) . . . . ?
C023 C00V C015 Fe2 124.6(3) . . . . ?
C023 C00V C015 C013 -175.6(3) . . . . ?
C023 C00V C015 C020 -1.0(4) . . . . ?

_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 1.967
_oxdiff_exptl_absorpt_empirical_full_min 0.690
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fg112_pca21
_database_code_depnum_ccdc_archive 'CCDC 2529872'
loop_
_audit_author_name
_audit_author_address
'Franziska Gilch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2025-07-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        DepBDIMgFp*
_chemical_formula_moiety         '1.996(C74 H95.72 Fe2 Mg2 N4 O4)'
_chemical_formula_sum            'C147.72 H190.66 Fe4 Mg4 N8 O8'
_chemical_formula_weight         2526.98
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C148H188Fe4Mg4N8O8
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   24.1557(2)
_cell_length_b                   24.7875(2)
_cell_length_c                   23.36720(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13991.33(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    66689
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      72.9130
_cell_measurement_theta_min      2.5400
_shelx_estimated_absorpt_T_max   0.675
_shelx_estimated_absorpt_T_min   0.336
_exptl_absorpt_coefficient_mu    3.878
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5396
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 2 0.0756
1 2 0 0.0880
-8 -5 -12 0.1244
1 11 -11 0.1088
15 -2 4 0.0267
-15 2 -5 0.0786
-7 -12 8 0.2247
13 -6 7 0.0531
15 -1 -4 0.0502
10 -11 4 0.0992
-10 5 10 0.1305
10 0 -12 0.0701
-4 16 -2 0.1057

_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
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
1.0000 0.0000 2.0000 -0.0224 -0.1295 -0.0646
1.0000 2.0000 -0.0000 -0.0227 -0.0826 0.1104
-7.8961 -5.2307 -12.1373 0.2298 0.9667 0.1129
0.7391 10.6283 -11.3672 0.0548 0.2476 0.9673
14.9678 -1.6682 4.2368 0.5670 -0.8214 -0.0622
-14.6961 2.4512 -4.7579 -0.5639 0.8165 0.1240
-6.5457 -12.1728 7.6345 -0.1333 0.2005 -0.9706
12.6963 -5.9417 6.9223 0.5211 -0.7524 -0.4028
15.1525 -1.1263 -3.7521 0.8204 -0.5022 0.2734
10.3021 -11.3657 4.0118 0.6926 -0.4198 -0.5866
-10.2096 5.2222 10.4059 -0.9604 -0.0785 -0.2675
9.6914 -0.0213 -11.9218 0.8155 0.0682 0.5747
-3.5656 15.5231 -2.0388 -0.6022 -0.0449 0.7971

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            205165
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.499
_diffrn_reflns_theta_min         2.554
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  66.00   0.50    0.63    --   62.92-112.00  88.00   62
  2  ω     35.00  63.00   0.50    0.63    --   73.03-112.00  88.00   56
  3  ω     58.00  93.00   0.50    0.63    --   75.56-112.00  88.00   70
  4  ω     35.00  82.00   0.50    0.63    --   73.03 -95.00  30.00   94
  5  ω     42.00  83.00   0.50    0.63    --   75.56 -95.00 -90.00   82
  6  ω     29.00 100.00   0.50    0.63    --   62.92   0.00 -30.00  142
  7  ω    -90.00 -24.00   0.50    0.63    --  -63.82 125.00 -90.00  132
  8  ω    -90.00 -65.00   0.50    0.63    --  -76.65 112.00-179.00   50
  9  ω    -92.00 -34.00   0.50    0.63    --  -73.46 112.00-179.00  116
 10  ω    -80.00 -25.00   0.50    0.63    --  -63.82 112.00-179.00  110
 11  ω    -76.00 -41.00   0.50    0.63    --  -76.65   0.00  60.00   70
 12  ω   -114.00 -83.00   0.50    0.63    --  -76.65   0.00  60.00   62
 13  ω   -118.00 -75.00   0.50    0.63    --  -76.65-125.00-120.00   86
 14  ω     56.00 120.00   0.50    0.05    --   75.56  15.00-120.00  128
 15  ω     25.00  70.00   0.50    0.05    --   62.92 -95.00 120.00   90
 16  ω     33.00 100.00   0.50    0.05    --   62.92   0.00 150.00  134
 17  ω     28.00  90.00   0.50    0.05    --   62.92   0.00 -90.00  124
 18  ω     27.00  71.00   0.50    0.05    --   62.92 -95.00 150.00   88
 19  ω     33.00  67.00   0.50    0.05    --   62.92 -95.00 -90.00   68
 20  ω    -82.00 -23.00   0.50    0.05    --  -64.13 125.00 120.00  118
 21  ω    -48.00 -22.00   0.50    0.05    --  -64.13 125.00   0.00   52
 22  ω    -90.00 -56.00   0.50    0.05    --  -64.13 125.00   0.00   68
 23  ω   -100.00 -33.00   0.50    0.05    --  -64.13   0.00-120.00  134
 24  ω     35.00  80.00   0.50    0.05    --   73.03 -95.00-180.00   90
 25  ω   -104.00 -75.00   0.50    0.05    --  -76.85-125.00-180.00   58
 26  ω   -103.00 -36.00   0.50    0.05    --  -76.85 125.00  60.00  134
 27  ω    -69.00 -36.00   0.50    0.05    --  -76.85 125.00 150.00   66
 28  ω   -122.00 -96.00   0.50    0.05    --  -76.85 -15.00 -30.00   52
 29  ω   -118.00 -73.00   0.50    0.05    --  -76.85-125.00   0.00   90
 30  ω   -103.00 -75.00   0.50    0.05    --  -76.85 125.00 150.00   56
 31  ω    -60.00 -35.00   0.50    0.05    --  -76.85 125.00-120.00   50
 32  ω   -118.00 -76.00   0.50    0.05    --  -76.85-125.00  60.00   84
 33  ω    -64.00 -38.00   0.50    0.05    --  -76.85 125.00  30.00   52
 34  ω   -102.00 -76.00   0.50    0.05    --  -76.85 125.00  30.00   52
 35  ω   -103.00 -78.00   0.50    0.05    --  -76.85 125.00-120.00   50
 36  ω    -88.00 -45.00   0.50    0.05    --  -76.85 -15.00 -30.00   86
 37  ω   -103.00 -40.00   0.50    0.05    --  -76.85 125.00 -60.00  126
 38  ω   -118.00 -73.00   0.50    0.05    --  -76.85-125.00 -30.00   90
 39  ω   -103.00 -36.00   0.50    0.05    --  -76.85 125.00  90.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0435180000
_diffrn_orient_matrix_UB_12      -0.0331289000
_diffrn_orient_matrix_UB_13      -0.0329679000
_diffrn_orient_matrix_UB_21      -0.0450051000
_diffrn_orient_matrix_UB_22      -0.0187803000
_diffrn_orient_matrix_UB_23      -0.0422718000
_diffrn_orient_matrix_UB_31      0.0121846000
_diffrn_orient_matrix_UB_32      0.0491037000
_diffrn_orient_matrix_UB_33      -0.0383917000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                23142
_reflns_number_total             27115
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.91a 64-bit (release 29-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 8579 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0037(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1849
_refine_ls_number_reflns         27115
_refine_ls_number_restraints     702
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.016
_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)+(0.0508P)²+1.6497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0882
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H04R,H04S,H04T} of C04D, All C(H,H) groups
 At 1.5 times of:
  {H04D,H04E,H04F} of C043, {H22,HS,HT} of C03X, {H25,HV,HW} of C040, {H04A,
  H04B,H04C} of C042, {H26,HX,HY} of C044, {H27,HZ,H35} of C047, {H04I,H04J,
  H04K} of C046, {H04L,H04M,H04N} of C04A, {H21,HQ,HR} of C03W, {H01L,H01M,
  H01N} of C01P, {H01C,H01D,H01E} of C01W, {H01O,H01P,H01Q} of C01X, {H01R,H01S,
  H01T} of C01Y, {H02A,H02B,H02C} of C024, {H02D,H02E,H02F} of C029, {H02G,H02H,
  H02I} of C02B, {H02J,H02K,H02L} of C02E, {H4,HA,HB} of C02G, {H02R,H02S,H02T}
  of C02J, {H02O,H02P,H02Q} of C02I, {H02W,H02X,H02Y} of C02N, {H01F,H01G,H01H}
  of C01F, {H01I,H01J,H01K} of C01L, {H03I,H03J,H03K} of C03J, {H03L,H03M,H03N}
  of C03K, {H14,HL,HM} of C036, {H18,HN,HO} of C03O, {H03S,H03T,H03U} of C03R,
  {H8,HC,HD} of C02Q, {H13,HF,HG} of C02Z, {H03A,H03B,H03C} of C030, {H03Y,HH,
  HI} of C031, {H1BA,H1BB,H1BC} of C1B, {H1DA,H1DB,H1DC} of C1D, {H3,H53,H54}
  of C04T, {H35A,H35B,H35C} of C35, {H31A,H31B,H31C} of C31, {H32A,H32B,H32C}
  of C32, {H36A,H36B,H36C} of C36, {H34A,H34B,H34C} of C34, {H1FA,H1FB,H1FC} of
  C1F, {H28A,H28B,H28C} of C28, {H26A,H26B,H26C} of C26, {H04O,H04P,H04Q} of
  C04C, {H30,H36,H37} of C04F, {H04Z,H42,H43} of C04M, {H04U,H04V,H04W} of C04K,
   {H04X,H04Y,H41} of C04L, {H32,H39,H40} of C04J, {H33,H44,H45} of C04N, {H1,
  H47,H48} of C04P, {H34,H49,H50} of C04Q, {H2,H51,H52} of C04S, {H39A,H39B,
  H39C} of C39, {H25A,H25B,H25C} of C25, {H22A,H22B,H22C} of C22, {H1AA,H1AB,
  H1AC} of C1A
2. Restrained distances
 C014-C016 \\sim C24-C27
 with sigma of 0.02
 C014-C019 \\sim C24-C0
 with sigma of 0.02
 C014-C040 \\sim C24-C26
 with sigma of 0.02
 C016-C02O \\sim C27-C21
 with sigma of 0.02
 C016-C044 \\sim C27-C28
 with sigma of 0.02
 C019-C03P \\sim C0-C23
 with sigma of 0.02
 C019-C047 \\sim C0-C25
 with sigma of 0.02
 C02O-C03P \\sim C21-C23
 with sigma of 0.02
 C02O-C39 \\sim C21-C1A
 with sigma of 0.02
 C03P-C04N \\sim C23-C22
 with sigma of 0.02
 Fe2-C014 \\sim Fe2-C24
 with sigma of 0.04
 Fe2-C016 \\sim Fe2-C27
 with sigma of 0.04
 Fe2-C019 \\sim Fe2-C0
 with sigma of 0.04
 Fe2-C02O \\sim Fe2-C21
 with sigma of 0.04
 Fe2-C03P \\sim Fe2-C23
 with sigma of 0.04
 Fe2-C040 \\sim Fe2-C26
 with sigma of 0.04
 Fe2-C044 \\sim Fe2-C28
 with sigma of 0.04
 Fe2-C047 \\sim Fe2-C25
 with sigma of 0.04
 Fe2-C04N \\sim Fe2-C22
 with sigma of 0.04
 Fe2-C39 \\sim Fe2-C1A
 with sigma of 0.04
 C014-C02O \\sim C24-C21
 with sigma of 0.04
 C014-C03P \\sim C24-C23
 with sigma of 0.04
 C014-C044 \\sim C24-C28
 with sigma of 0.04
 C014-C047 \\sim C24-C25
 with sigma of 0.04
 C016-C019 \\sim C27-C0
 with sigma of 0.04
 C016-C03P \\sim C27-C23
 with sigma of 0.04
 C016-C040 \\sim C27-C26
 with sigma of 0.04
 C016-C39 \\sim C27-C1A
 with sigma of 0.04
 C019-C02O \\sim C0-C21
 with sigma of 0.04
 C019-C040 \\sim C0-C26
 with sigma of 0.04
 C019-C04N \\sim C0-C22
 with sigma of 0.04
 C02O-C044 \\sim C21-C28
 with sigma of 0.04
 C02O-C04N \\sim C21-C22
 with sigma of 0.04
 C03P-C047 \\sim C23-C25
 with sigma of 0.04
 C03P-C39 \\sim C23-C1A
 with sigma of 0.04
 C04O-C04S \\sim C04O-C04T
 with sigma of 0.02
 C02W-C04O \\sim C02W-C29
 with sigma of 0.02
 C04O-C04S \\sim C29-C04S
 with sigma of 0.02
 C04O-C04T \\sim C29-C04T
 with sigma of 0.02
 C03C-C04I \\sim C03C-C33
 with sigma of 0.02
 C04I-C04Q \\sim C33-C32
 with sigma of 0.02
 C03C-C04Q \\sim C03C-C32
 with sigma of 0.04
 Mg4-O8 \\sim Mg4-O01E
 with sigma of 0.02
 O8-C13 \\sim O01E-C13
 with sigma of 0.02
 C01J-C01M \\sim C1C-C1E
 with sigma of 0.02
 C01J-C03E \\sim C1C-C38
 with sigma of 0.02
 C01J-C04A \\sim C1C-C1D
 with sigma of 0.02
 C01M-C02F \\sim C1E-C1G
 with sigma of 0.02
 C01M-C042 \\sim C1E-C1F
 with sigma of 0.02
 C02F-C03B \\sim C1G-C37
 with sigma of 0.02
 C02F-C04L \\sim C1G-C35
 with sigma of 0.02
 C03B-C03E \\sim C37-C38
 with sigma of 0.02
 C03B-C04M \\sim C37-C36
 with sigma of 0.02
 C03E-C04K \\sim C38-C1B
 with sigma of 0.02
 Fe4-C01J \\sim Fe4-C1C
 with sigma of 0.04
 Fe4-C01M \\sim Fe4-C1E
 with sigma of 0.04
 Fe4-C02F \\sim Fe4-C1G
 with sigma of 0.04
 Fe4-C03B \\sim Fe4-C37
 with sigma of 0.04
 Fe4-C03E \\sim Fe4-C38
 with sigma of 0.04
 Fe4-C042 \\sim Fe4-C1F
 with sigma of 0.04
 Fe4-C04A \\sim Fe4-C1D
 with sigma of 0.04
 Fe4-C04K \\sim Fe4-C1B
 with sigma of 0.04
 Fe4-C04L \\sim Fe4-C35
 with sigma of 0.04
 Fe4-C04M \\sim Fe4-C36
 with sigma of 0.04
 C01J-C02F \\sim C1C-C1G
 with sigma of 0.04
 C01J-C03B \\sim C1C-C37
 with sigma of 0.04
 C01J-C042 \\sim C1C-C1F
 with sigma of 0.04
 C01J-C04K \\sim C1C-C1B
 with sigma of 0.04
 C01M-C03B \\sim C1E-C37
 with sigma of 0.04
 C01M-C03E \\sim C1E-C38
 with sigma of 0.04
 C01M-C04A \\sim C1E-C1D
 with sigma of 0.04
 C01M-C04L \\sim C1E-C35
 with sigma of 0.04
 C02F-C03E \\sim C1G-C38
 with sigma of 0.04
 C02F-C042 \\sim C1G-C1F
 with sigma of 0.04
 C02F-C04M \\sim C1G-C36
 with sigma of 0.04
 C03B-C04K \\sim C37-C1B
 with sigma of 0.04
 C03B-C04L \\sim C37-C35
 with sigma of 0.04
 C03E-C04A \\sim C38-C1D
 with sigma of 0.04
 C03E-C04M \\sim C38-C36
 with sigma of 0.04
 C04D-C04P \\sim C04D-C34
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C04S \\sim C04O \\sim C02W \\sim C03V \\sim C02K \\sim C03D \\sim C02X \\sim
C03G \\sim C03R \\sim C01U: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C04L \\sim C02F \\sim C04M \\sim C03B \\sim C03E \\sim C04K \\sim C01J \\sim
C04A \\sim C01M \\sim C042: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C03Y \\sim C048 \\sim C041 \\sim C04E \\sim C03H \\sim C028 \\sim C03U \\sim
C04J: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
C014 \\sim C016 \\sim C019 \\sim C02O \\sim C03P \\sim C040 \\sim C044 \\sim
C047 \\sim C04N \\sim C39 \\sim C21 \\sim C1A \\sim C22 \\sim C23 \\sim C0
\\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
C02W \\sim C01U \\sim C02X \\sim C03G \\sim C03R \\sim C03D \\sim C02K \\sim
C03V \\sim C04O \\sim C04S: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C04S \\sim C04O \\sim C02W: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C36 \\sim C04M \\sim C37 \\sim C1G \\sim C35 \\sim C1E \\sim C04L \\sim C1F
\\sim C042 \\sim C38 \\sim C04K \\sim C1B \\sim C1D \\sim C04A \\sim C1C \\sim
C01J: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within
2A
C03Y \\sim C30 \\sim C31: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004 within 2A
C31 \\sim C30 \\sim C03Y: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004 within 2A
4. Others
 Sof(C21)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=Sof(C23)=Sof(C0)=Sof(C24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=1-FVAR(1)
 Sof(C014)=Sof(C016)=Sof(C019)=Sof(C02O)=Sof(C03P)=Sof(C040)=Sof(H25)=Sof(HV)=
 Sof(HW)=Sof(C044)=Sof(H26)=Sof(HX)=Sof(HY)=Sof(C047)=Sof(H27)=Sof(HZ)=Sof(H35)=
 Sof(C04N)=Sof(H33)=Sof(H44)=Sof(H45)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 FVAR(1)
 Sof(C04T)=Sof(H3)=Sof(H53)=Sof(H54)=1-FVAR(2)
 Sof(C04S)=Sof(H2)=Sof(H51)=Sof(H52)=FVAR(2)
 Sof(C29)=Sof(H29A)=Sof(H29B)=1-FVAR(3)
 Sof(C04O)=Sof(H04)=Sof(H46)=FVAR(3)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=1-FVAR(4)
 Sof(C04I)=Sof(H31)=Sof(H38)=Sof(C04Q)=Sof(H34)=Sof(H49)=Sof(H50)=FVAR(4)
 Sof(H23)=1-FVAR(5)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C30)=Sof(H30A)=Sof(H30B)=FVAR(5)
 Sof(H20)=Sof(HP)=Sof(C04J)=Sof(H32)=Sof(H39)=Sof(H40)=FVAR(6)
 Sof(O01E)=1-FVAR(7)
 Sof(O8)=FVAR(7)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C37)=Sof(C38)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C1C)=Sof(C1D)=
 Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=Sof(C1E)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=
 Sof(C1G)=1-FVAR(8)
 Sof(C01J)=Sof(C01M)=Sof(C02F)=Sof(C03B)=Sof(C03E)=Sof(C042)=Sof(H04A)=
 Sof(H04B)=Sof(H04C)=Sof(C04A)=Sof(H04L)=Sof(H04M)=Sof(H04N)=Sof(C04K)=
 Sof(H04U)=Sof(H04V)=Sof(H04W)=Sof(C04L)=Sof(H04X)=Sof(H04Y)=Sof(H41)=Sof(C04M)=
 Sof(H04Z)=Sof(H42)=Sof(H43)=FVAR(8)
 Sof(H04T)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(9)
 Sof(H04R)=Sof(H04S)=Sof(C04P)=Sof(H1)=Sof(H47)=Sof(H48)=FVAR(9)
5.a Secondary CH2 refined with riding coordinates:
 C01Q(H01A,H01B), C020(H02Z,H), C02H(H02M,H02N), C02R(H10,HE), C032(H03Z,HJ),
 C033(H03,HK), C03G(H03E,H03F), C03I(H03G,H03H), C03Q(H03Q,H03R), C03U(H20,HP),
 C03Z(H24,HU), C045(H04G,H04H), C04D(H04R,H04S), C04I(H31,H38), C04O(H04,H46),
 C29(H29A,H29B), C33(H33A,H33B), C30(H30A,H30B)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C010(H010), C6(H6), C9(H9), C027(H027), C16(H16), C02D(H02),
 C02K(H02U), C02L(H02V), C02M(H5), C02P(H7), C02S(H11), C02V(H12), C037(H037),
 C038(H038), C03A(H15), C03D(H03D), C03L(H03O), C03M(H17), C03N(H03P),
 C03S(H03V), C03T(H03W), C03V(H03X), C03Y(H23), C041(H041), C048(H048),
 C049(H049), C04B(H28), C04D(H04T), C04E(H29)
5.c Idealised Me refined as rotating group:
 C01F(H01F,H01G,H01H), C01L(H01I,H01J,H01K), C01P(H01L,H01M,H01N), C01W(H01C,
 H01D,H01E), C01X(H01O,H01P,H01Q), C01Y(H01R,H01S,H01T), C024(H02A,H02B,H02C),
 C029(H02D,H02E,H02F), C02B(H02G,H02H,H02I), C02E(H02J,H02K,H02L), C02G(H4,HA,
 HB), C02I(H02O,H02P,H02Q), C02J(H02R,H02S,H02T), C02N(H02W,H02X,H02Y), C02Q(H8,
 HC,HD), C02Z(H13,HF,HG), C030(H03A,H03B,H03C), C031(H03Y,HH,HI), C036(H14,HL,
 HM), C03J(H03I,H03J,H03K), C03K(H03L,H03M,H03N), C03O(H18,HN,HO), C03R(H03S,
 H03T,H03U), C03W(H21,HQ,HR), C03X(H22,HS,HT), C040(H25,HV,HW), C042(H04A,H04B,
 H04C), C043(H04D,H04E,H04F), C044(H26,HX,HY), C046(H04I,H04J,H04K), C047(H27,
 HZ,H35), C04A(H04L,H04M,H04N), C04C(H04O,H04P,H04Q), C04F(H30,H36,H37),
 C04J(H32,H39,H40), C04K(H04U,H04V,H04W), C04L(H04X,H04Y,H41), C04M(H04Z,H42,
 H43), C04N(H33,H44,H45), C04P(H1,H47,H48), C04Q(H34,H49,H50), C04S(H2,H51,H52),
  C39(H39A,H39B,H39C), C1A(H1AA,H1AB,H1AC), C22(H22A,H22B,H22C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C04T(H3,H53,H54), C32(H32A,
 H32B,H32C), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C1B(H1BA,H1BB,H1BC), C1D(H1DA,H1DB,H1DC), C1F(H1FA,H1FB,H1FC), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Fe3 Fe 0.51173(2) -0.00058(2) 0.32314(2) 0.02176(10) Uani 1 1 d . . . . .
Fe4 Fe 0.32701(2) 0.04505(2) 0.51401(2) 0.02599(11) Uani 1 1 d D . . . .
Fe1 Fe 0.22084(2) 0.50795(2) 0.66420(2) 0.02432(11) Uani 1 1 d . . . . .
Fe2 Fe 0.41774(2) 0.54696(2) 0.48076(2) 0.02646(11) Uani 1 1 d D . . . .
Mg2 Mg 0.31165(4) 0.66358(4) 0.58697(5) 0.0228(2) Uani 1 1 d . . . . .
Mg3 Mg 0.43051(4) -0.05675(4) 0.37145(5) 0.0236(2) Uani 1 1 d . . . . .
Mg1 Mg 0.30395(4) 0.45172(4) 0.61973(5) 0.0266(2) Uani 1 1 d . . . . .
Mg4 Mg 0.42499(5) 0.15778(4) 0.39730(5) 0.0280(2) Uani 1 1 d D . . . .
O7 O 0.44358(9) 0.08870(9) 0.36004(10) 0.0291(5) Uani 1 1 d . . . . .
O4 O 0.33658(10) 0.49382(10) 0.55251(11) 0.0350(6) Uani 1 1 d . . . . .
O2 O 0.29060(9) 0.59505(9) 0.62463(10) 0.0302(5) Uani 1 1 d . . . . .
O3 O 0.36836(11) 0.64055(10) 0.53359(13) 0.0442(7) Uani 1 1 d . . . . .
O6 O 0.40043(11) -0.01321(9) 0.43882(12) 0.0396(6) Uani 1 1 d . . . . .
N3 N 0.33738(11) 0.72499(11) 0.63705(12) 0.0253(6) Uani 1 1 d . . . . .
O5 O 0.56802(12) -0.01131(12) 0.43181(12) 0.0492(7) Uani 1 1 d . . . . .
N6 N 0.35542(11) -0.08069(11) 0.33667(13) 0.0310(6) Uani 1 1 d . . . . .
O1 O 0.17467(12) 0.48305(13) 0.55311(12) 0.0483(7) Uani 1 1 d . . . . .
N7 N 0.48571(12) 0.20350(11) 0.43063(12) 0.0298(6) Uani 1 1 d . . . . .
N4 N 0.25012(11) 0.70491(11) 0.54888(11) 0.0256(6) Uani 1 1 d . . . . .
N8 N 0.39113(12) 0.21678(11) 0.35039(13) 0.0295(6) Uani 1 1 d . . . . .
N5 N 0.43826(11) -0.12910(11) 0.41547(13) 0.0282(6) Uani 1 1 d . . . . .
N2 N 0.29852(12) 0.38149(11) 0.57273(14) 0.0327(7) Uani 1 1 d . . . . .
C12 C 0.46899(13) 0.04960(13) 0.34468(14) 0.0244(7) Uani 1 1 d . . . . .
N1 N 0.37509(11) 0.42686(12) 0.66114(14) 0.0345(7) Uani 1 1 d . . . . .
C20 C 0.48978(14) 0.25623(14) 0.42141(15) 0.0292(7) Uani 1 1 d . . . . .
C19 C 0.45356(14) 0.28521(13) 0.38600(14) 0.0289(7) Uani 1 1 d . . . . .
H19 H 0.461161 0.322732 0.383466 0.035 Uiso 1 1 calc R U . . .
C8 C 0.31741(15) 0.77480(13) 0.63150(14) 0.0285(7) Uani 1 1 d . . . . .
C00S C 0.22622(15) 0.51673(14) 0.75334(15) 0.0298(7) Uani 1 1 d . . . . .
C00T C 0.58621(13) 0.00352(14) 0.27640(15) 0.0296(7) Uani 1 1 d . . . . .
C00U C 0.21263(15) 0.46161(14) 0.74108(16) 0.0323(8) Uani 1 1 d . . . . .
C18 C 0.40783(14) 0.26786(13) 0.35363(15) 0.0297(7) Uani 1 1 d . . . . .
C4 C 0.37076(14) 0.51311(13) 0.52134(15) 0.0291(7) Uani 1 1 d . . . . .
C00X C 0.54360(14) 0.03023(14) 0.24573(15) 0.0295(7) Uani 1 1 d . . . . .
C15 C 0.32185(14) -0.10995(14) 0.36957(18) 0.0354(8) Uani 1 1 d . . . . .
C00Z C 0.52184(15) 0.17602(14) 0.46964(16) 0.0341(8) Uani 1 1 d . . . . .
C010 C 0.59454(15) 0.11196(16) 0.4865(2) 0.0460(10) Uani 1 1 d . . . . .
H010 H 0.623343 0.089518 0.472407 0.055 Uiso 1 1 calc R U . . .
C011 C 0.32147(15) -0.01069(17) 0.2708(2) 0.0447(10) Uani 1 1 d . . . . .
C012 C 0.33528(14) -0.06484(15) 0.28132(18) 0.0381(9) Uani 1 1 d . . . . .
C013 C 0.51674(15) -0.05880(14) 0.25699(16) 0.0335(8) Uani 1 1 d . . . . .
C014 C 0.4832(9) 0.5808(6) 0.4370(8) 0.031(4) Uani 0.59(3) 1 d D U P A 1
C6 C 0.39635(15) 0.36637(16) 0.58311(18) 0.0412(9) Uani 1 1 d . . . . .
H6 H 0.427194 0.351349 0.563559 0.049 Uiso 1 1 calc R U . . .
C016 C 0.4468(9) 0.5586(6) 0.3946(7) 0.035(3) Uani 0.59(3) 1 d D U P A 1
C017 C 0.50071(15) -0.00826(15) 0.23428(15) 0.0310(7) Uani 1 1 d . . . . .
C018 C 0.23339(17) 0.67703(16) 0.44928(16) 0.0386(9) Uani 1 1 d . . . . .
C019 C 0.5036(7) 0.5364(6) 0.4702(8) 0.033(3) Uani 0.59(3) 1 d D U P A 1
C01A C 0.56931(14) -0.05156(14) 0.28355(16) 0.0325(8) Uani 1 1 d . . . . .
C10 C 0.24252(14) 0.75764(13) 0.55636(14) 0.0274(7) Uani 1 1 d . . . . .
C1 C 0.19579(14) 0.49093(15) 0.59637(17) 0.0337(8) Uani 1 1 d . . . . .
O8 O 0.3856(11) 0.1357(4) 0.4668(9) 0.045(4) Uani 0.54(6) 1 d D . P B 1
C01E C 0.21808(14) 0.67575(14) 0.50745(15) 0.0303(7) Uani 1 1 d . . . . .
C01F C 0.24094(17) 0.41355(15) 0.76684(19) 0.0431(9) Uani 1 1 d . . . . .
H01F H 0.235291 0.382050 0.742171 0.065 Uiso 1 1 calc R U . . .
H01G H 0.225355 0.406320 0.804798 0.065 Uiso 1 1 calc R U . . .
H01H H 0.280658 0.420861 0.770386 0.065 Uiso 1 1 calc R U . . .
C3 C 0.38973(14) 0.60244(14) 0.50981(16) 0.0321(8) Uani 1 1 d . . . . .
C7 C 0.34513(15) 0.35615(15) 0.55751(17) 0.0361(8) Uani 1 1 d . . . . .
C01I C 0.16213(14) 0.46180(13) 0.71020(16) 0.0315(8) Uani 1 1 d . . . . .
C01J C 0.3110(7) 0.0018(4) 0.5902(6) 0.033(3) Uani 0.673(18) 1 d D U P C 1
C01K C 0.17535(15) 0.64209(15) 0.52665(17) 0.0379(9) Uani 1 1 d . . . . .
C01L C 0.27456(17) 0.53538(16) 0.78843(17) 0.0414(9) Uani 1 1 d . . . . .
H01I H 0.302029 0.506379 0.790898 0.062 Uiso 1 1 calc R U . . .
H01J H 0.261884 0.544863 0.826975 0.062 Uiso 1 1 calc R U . . .
H01K H 0.291339 0.567074 0.770335 0.062 Uiso 1 1 calc R U . . .
C01M C 0.2736(6) -0.0153(4) 0.5458(6) 0.034(3) Uani 0.673(18) 1 d D U P C 1
C01N C 0.38042(15) 0.71493(14) 0.67795(15) 0.0314(8) Uani 1 1 d . . . . .
C01O C 0.18237(14) 0.54998(13) 0.73190(15) 0.0289(7) Uani 1 1 d . . . . .
C01P C 0.12979(16) 0.41311(15) 0.69044(19) 0.0424(9) Uani 1 1 d . . . . .
H01L H 0.114540 0.419997 0.652273 0.064 Uiso 1 1 calc R U . . .
H01M H 0.099486 0.406045 0.717305 0.064 Uiso 1 1 calc R U . . .
H01N H 0.154352 0.381672 0.688931 0.064 Uiso 1 1 calc R U . . .
C01Q C 0.32355(15) 0.03227(15) 0.3166(2) 0.0449(10) Uani 1 1 d . . . . .
H01A H 0.351771 0.021904 0.345318 0.054 Uiso 1 1 calc R U . . .
H01B H 0.335637 0.066615 0.298972 0.054 Uiso 1 1 calc R U . . .
C01R C 0.49050(15) -0.15169(14) 0.43257(17) 0.0342(8) Uani 1 1 d . . . . .
C01S C 0.56398(15) 0.14360(14) 0.44824(18) 0.0361(8) Uani 1 1 d . . . . .
C14 C 0.36913(15) 0.00869(13) 0.47035(15) 0.0312(8) Uani 1 1 d . . . . .
C01U C 0.34255(15) 0.20290(13) 0.31745(17) 0.0352(8) Uani 1 1 d . U . . .
C9 C 0.27406(15) 0.78889(13) 0.59443(14) 0.0303(7) Uani 1 1 d . . . . .
H9 H 0.264362 0.826030 0.595220 0.036 Uiso 1 1 calc R U . . .
C01W C 0.54392(17) 0.08829(15) 0.22676(17) 0.0409(9) Uani 1 1 d . . . . .
H01C H 0.506099 0.102569 0.227784 0.061 Uiso 1 1 calc R U . . .
H01D H 0.558366 0.090640 0.187648 0.061 Uiso 1 1 calc R U . . .
H01E H 0.567487 0.109428 0.252488 0.061 Uiso 1 1 calc R U . . .
C01X C 0.19843(16) 0.78692(15) 0.52277(18) 0.0396(9) Uani 1 1 d . . . . .
H01O H 0.215172 0.803946 0.489107 0.059 Uiso 1 1 calc R U . . .
H01P H 0.181435 0.814663 0.546941 0.059 Uiso 1 1 calc R U . . .
H01Q H 0.170045 0.761172 0.510444 0.059 Uiso 1 1 calc R U . . .
C01Y C 0.34420(17) 0.31294(17) 0.5116(2) 0.0474(10) Uani 1 1 d . . . . .
H01R H 0.319065 0.283888 0.523228 0.071 Uiso 1 1 calc R U . . .
H01S H 0.381584 0.298346 0.506546 0.071 Uiso 1 1 calc R U . . .
H01T H 0.331359 0.328629 0.475518 0.071 Uiso 1 1 calc R U . . .
C17 C 0.39273(15) -0.15186(13) 0.43572(17) 0.0336(8) Uani 1 1 d . . . . .
C020 C 0.15630(16) 0.64253(19) 0.58791(18) 0.0473(10) Uani 1 1 d . . . . .
H02Z H 0.187266 0.654705 0.612476 0.057 Uiso 1 1 calc R U . . .
H H 0.146727 0.605232 0.599404 0.057 Uiso 1 1 calc R U . . .
C021 C 0.14309(14) 0.51634(14) 0.70510(16) 0.0301(7) Uani 1 1 d . . . . .
C11 C 0.54245(14) -0.00866(14) 0.39020(16) 0.0318(8) Uani 1 1 d . . . . .
C023 C 0.36501(16) 0.69671(14) 0.73259(15) 0.0343(8) Uani 1 1 d . . . . .
C024 C 0.64076(15) 0.02679(17) 0.29382(19) 0.0422(9) Uani 1 1 d . . . . .
H02A H 0.638072 0.066224 0.294900 0.063 Uiso 1 1 calc R U . . .
H02B H 0.669186 0.016090 0.266132 0.063 Uiso 1 1 calc R U . . .
H02C H 0.650791 0.013302 0.331859 0.063 Uiso 1 1 calc R U . . .
C2 C 0.26443(14) 0.55664(13) 0.64055(14) 0.0260(7) Uani 1 1 d . . . . .
C026 C 0.39224(15) 0.44572(16) 0.71674(17) 0.0396(9) Uani 1 1 d . . . . .
C027 C 0.58365(19) 0.11283(18) 0.5436(2) 0.0566(12) Uani 1 1 d . . . . .
H027 H 0.604349 0.090562 0.568847 0.068 Uiso 1 1 calc R U . . .
C028 C 0.24673(17) 0.36220(16) 0.5492(2) 0.0484(11) Uani 1 1 d . U . . .
C029 C 0.39639(17) -0.19552(16) 0.48072(19) 0.0450(10) Uani 1 1 d . . . . .
H02D H 0.403618 -0.230295 0.462232 0.068 Uiso 1 1 calc R U . . .
H02E H 0.361360 -0.197406 0.501791 0.068 Uiso 1 1 calc R U . . .
H02F H 0.426550 -0.187151 0.507330 0.068 Uiso 1 1 calc R U . . .
C16 C 0.33898(15) -0.13873(14) 0.41754(18) 0.0385(9) Uani 1 1 d . . . . .
H16 H 0.310018 -0.151366 0.441548 0.046 Uiso 1 1 calc R U . . .
C02B C 0.53523(17) 0.28912(16) 0.44949(19) 0.0442(10) Uani 1 1 d . . . . .
H02G H 0.520088 0.308382 0.482598 0.066 Uiso 1 1 calc R U . . .
H02H H 0.549973 0.315210 0.421906 0.066 Uiso 1 1 calc R U . . .
H02I H 0.564990 0.265023 0.462095 0.066 Uiso 1 1 calc R U . . .
C02C C 0.39006(15) 0.41081(16) 0.76380(18) 0.0406(9) Uani 1 1 d . . . . .
C02D C 0.2048(2) 0.64367(19) 0.41160(19) 0.0564(12) Uani 1 1 d . . . . .
H02 H 0.214001 0.644463 0.372084 0.068 Uiso 1 1 calc R U . . .
C02E C 0.60392(17) -0.09504(16) 0.3107(2) 0.0468(10) Uani 1 1 d . . . . .
H02J H 0.627808 -0.079074 0.340067 0.070 Uiso 1 1 calc R U . . .
H02K H 0.626857 -0.112359 0.281392 0.070 Uiso 1 1 calc R U . . .
H02L H 0.579643 -0.122002 0.328334 0.070 Uiso 1 1 calc R U . . .
C02F C 0.2409(4) 0.0304(4) 0.5301(5) 0.033(2) Uani 0.673(18) 1 d D U P C 1
C02G C 0.17820(16) 0.60996(14) 0.73958(16) 0.0372(8) Uani 1 1 d . . . . .
H4 H 0.211657 0.627192 0.724458 0.056 Uiso 1 1 calc R U . . .
HA H 0.174496 0.618375 0.780379 0.056 Uiso 1 1 calc R U . . .
HB H 0.145733 0.623471 0.718921 0.056 Uiso 1 1 calc R U . . .
C02H C 0.47772(18) -0.22221(16) 0.35619(19) 0.0469(10) Uani 1 1 d . . . . .
H02M H 0.455375 -0.193983 0.337104 0.056 Uiso 1 1 calc R U . . .
H02N H 0.451578 -0.247619 0.374581 0.056 Uiso 1 1 calc R U . . .
C02I C 0.48906(18) -0.11223(15) 0.2461(2) 0.0496(11) Uani 1 1 d . . . . .
H02O H 0.495886 -0.136426 0.278528 0.074 Uiso 1 1 calc R U . . .
H02P H 0.504160 -0.128308 0.211126 0.074 Uiso 1 1 calc R U . . .
H02Q H 0.449122 -0.106745 0.241622 0.074 Uiso 1 1 calc R U . . .
C02J C 0.26960(19) 0.0416(2) 0.3468(2) 0.0609(13) Uani 1 1 d . . . . .
H02R H 0.241531 0.052842 0.318965 0.091 Uiso 1 1 calc R U . . .
H02S H 0.274286 0.069835 0.375700 0.091 Uiso 1 1 calc R U . . .
H02T H 0.257706 0.008085 0.365405 0.091 Uiso 1 1 calc R U . . .
C02K C 0.2507(2) 0.16863(19) 0.2565(2) 0.0614(13) Uani 1 1 d . U . . .
H02U H 0.219259 0.156973 0.235482 0.074 Uiso 1 1 calc R U . . .
C02L C 0.56360(18) -0.21575(17) 0.4192(2) 0.0509(11) Uani 1 1 d . . . . .
H02V H 0.579194 -0.245600 0.399403 0.061 Uiso 1 1 calc R U . . .
C02M C 0.14907(17) 0.60935(17) 0.4870(2) 0.0525(11) Uani 1 1 d . . . . .
H5 H 0.120230 0.586069 0.499390 0.063 Uiso 1 1 calc R U . . .
C02N C 0.26024(15) -0.11439(17) 0.3551(2) 0.0528(12) Uani 1 1 d . . . . .
H02W H 0.250633 -0.087341 0.326187 0.079 Uiso 1 1 calc R U . . .
H02X H 0.238264 -0.108168 0.389738 0.079 Uiso 1 1 calc R U . . .
H02Y H 0.252372 -0.150524 0.340151 0.079 Uiso 1 1 calc R U . . .
C02O C 0.4413(6) 0.5027(6) 0.4049(6) 0.035(3) Uani 0.59(3) 1 d D U P A 1
C02P C 0.4069(2) 0.68576(19) 0.77232(18) 0.0546(12) Uani 1 1 d . . . . .
H7 H 0.397439 0.673589 0.809593 0.066 Uiso 1 1 calc R U . . .
C02Q C 0.08837(15) 0.53289(15) 0.67984(18) 0.0379(9) Uani 1 1 d . . . . .
H8 H 0.088631 0.571776 0.672280 0.057 Uiso 1 1 calc R U . . .
HC H 0.058593 0.524347 0.706847 0.057 Uiso 1 1 calc R U . . .
HD H 0.082250 0.513324 0.643954 0.057 Uiso 1 1 calc R U . . .
C02R C 0.37200(18) 0.35259(16) 0.75580(19) 0.0474(10) Uani 1 1 d . . . . .
H10 H 0.343224 0.351521 0.725654 0.057 Uiso 1 1 calc R U . . .
HE H 0.404108 0.331625 0.741715 0.057 Uiso 1 1 calc R U . . .
C02S C 0.40630(17) 0.43051(19) 0.8171(2) 0.0525(11) Uani 1 1 d . . . . .
H11 H 0.404901 0.407434 0.849528 0.063 Uiso 1 1 calc R U . . .
C5 C 0.40966(14) 0.39501(16) 0.63270(18) 0.0386(9) Uani 1 1 d . . . . .
C02U C 0.51880(17) -0.12834(16) 0.47864(18) 0.0439(9) Uani 1 1 d . . . . .
C02V C 0.1637(2) 0.60968(19) 0.4300(2) 0.0605(13) Uani 1 1 d . . . . .
H12 H 0.145430 0.586553 0.403596 0.073 Uiso 1 1 calc R U . . .
C02W C 0.29040(18) 0.2045(2) 0.3426(2) 0.0605(13) Uani 1 1 d D U . . .
C02X C 0.34938(18) 0.18416(15) 0.26154(16) 0.0410(9) Uani 1 1 d . U . . .
C02Y C 0.51154(16) -0.19564(15) 0.40265(17) 0.0374(8) Uani 1 1 d . . . . .
C02Z C 0.46949(16) 0.3888(2) 0.6531(2) 0.0549(12) Uani 1 1 d . . . . .
H13 H 0.484086 0.424132 0.664353 0.082 Uiso 1 1 calc R U . . .
HF H 0.492101 0.373951 0.622066 0.082 Uiso 1 1 calc R U . . .
HG H 0.470611 0.364317 0.686038 0.082 Uiso 1 1 calc R U . . .
C030 C 0.61765(18) 0.18485(18) 0.3661(2) 0.0526(11) Uani 1 1 d . . . . .
H03A H 0.628012 0.178166 0.326138 0.079 Uiso 1 1 calc R U . . .
H03B H 0.650845 0.183781 0.390152 0.079 Uiso 1 1 calc R U . . .
H03C H 0.600192 0.220412 0.369208 0.079 Uiso 1 1 calc R U . . .
C031 C 0.27596(19) 0.73755(18) 0.7708(2) 0.0558(12) Uani 1 1 d . . . . .
H03Y H 0.272940 0.764467 0.740215 0.084 Uiso 1 1 calc R U . . .
HH H 0.296947 0.752767 0.802829 0.084 Uiso 1 1 calc R U . . .
HI H 0.238842 0.727429 0.783854 0.084 Uiso 1 1 calc R U . . .
C032 C 0.30550(18) 0.68819(16) 0.74829(16) 0.0415(9) Uani 1 1 d . . . . .
H03Z H 0.303529 0.659517 0.777717 0.050 Uiso 1 1 calc R U . . .
HJ H 0.285476 0.675020 0.714066 0.050 Uiso 1 1 calc R U . . .
C033 C 0.2784(2) 0.71398(19) 0.42749(18) 0.0526(11) Uani 1 1 d . . . . .
H03 H 0.296337 0.731685 0.460645 0.063 Uiso 1 1 calc R U . . .
HK H 0.261206 0.742592 0.403879 0.063 Uiso 1 1 calc R U . . .
C034 C 0.43595(17) 0.7215(2) 0.66308(19) 0.0514(11) Uani 1 1 d . . . . .
C13 C 0.35435(18) 0.09874(15) 0.4824(2) 0.0479(11) Uani 1 1 d D . . . .
C036 C 0.34277(19) 0.82047(14) 0.66502(19) 0.0452(10) Uani 1 1 d . . . . .
H14 H 0.357942 0.806550 0.700999 0.068 Uiso 1 1 calc R U . . .
HL H 0.314357 0.847582 0.673327 0.068 Uiso 1 1 calc R U . . .
HM H 0.372519 0.836997 0.642517 0.068 Uiso 1 1 calc R U . . .
C037 C 0.59231(19) -0.1922(2) 0.4641(2) 0.0602(13) Uani 1 1 d . . . . .
H037 H 0.627652 -0.205828 0.474573 0.072 Uiso 1 1 calc R U . . .
C038 C 0.5705(2) -0.14990(19) 0.4935(2) 0.0558(12) Uani 1 1 d . . . . .
H038 H 0.590585 -0.134704 0.524467 0.067 Uiso 1 1 calc R U . . .
C039 C 0.33226(16) -0.10364(17) 0.23811(19) 0.0450(10) Uani 1 1 d . . . . .
C03A C 0.42448(19) 0.4833(2) 0.8236(2) 0.0620(13) Uani 1 1 d . . . . .
H15 H 0.435872 0.496095 0.860031 0.074 Uiso 1 1 calc R U . . .
C03B C 0.2602(4) 0.0752(4) 0.5625(5) 0.032(2) Uani 0.673(18) 1 d D U P C 1
C03C C 0.40983(18) 0.49969(18) 0.7231(2) 0.0566(13) Uani 1 1 d D . . . .
C03D C 0.3020(2) 0.16749(18) 0.23220(19) 0.0551(12) Uani 1 1 d . U . . .
H03D H 0.305649 0.154934 0.193972 0.066 Uiso 1 1 calc R U . . .
C03E C 0.3034(5) 0.0570(4) 0.5999(5) 0.032(2) Uani 0.673(18) 1 d D U P C 1
C03F C 0.51072(19) 0.17801(19) 0.52873(18) 0.0505(11) Uani 1 1 d . . . . .
C03G C 0.4069(2) 0.1825(2) 0.23605(19) 0.0588(12) Uani 1 1 d . U . . .
H03E H 0.424090 0.218395 0.241131 0.071 Uiso 1 1 calc R U . . .
H03F H 0.429237 0.156280 0.258214 0.071 Uiso 1 1 calc R U . . .
C03H C 0.21502(18) 0.32733(18) 0.5846(3) 0.0654(16) Uani 1 1 d . U . . .
C03I C 0.57747(16) 0.14202(17) 0.38560(18) 0.0431(10) Uani 1 1 d . . . . .
H03G H 0.542675 0.145987 0.363625 0.052 Uiso 1 1 calc R U . . .
H03H H 0.593185 0.106165 0.376384 0.052 Uiso 1 1 calc R U . . .
C03J C 0.37742(19) 0.31041(15) 0.3196(2) 0.0491(10) Uani 1 1 d . . . . .
H03I H 0.376870 0.300141 0.279102 0.074 Uiso 1 1 calc R U . . .
H03J H 0.396299 0.345167 0.323887 0.074 Uiso 1 1 calc R U . . .
H03K H 0.339353 0.313506 0.333739 0.074 Uiso 1 1 calc R U . . .
C03K C 0.44994(17) 0.00203(19) 0.19915(17) 0.0468(10) Uani 1 1 d . . . . .
H03L H 0.419822 -0.021287 0.212478 0.070 Uiso 1 1 calc R U . . .
H03M H 0.457847 -0.005781 0.158862 0.070 Uiso 1 1 calc R U . . .
H03N H 0.438930 0.039900 0.203133 0.070 Uiso 1 1 calc R U . . .
C03L C 0.30446(18) 0.0037(2) 0.2159(2) 0.0589(13) Uani 1 1 d . . . . .
H03O H 0.294760 0.040061 0.207995 0.071 Uiso 1 1 calc R U . . .
C03M C 0.4258(2) 0.5165(2) 0.7773(2) 0.0667(15) Uani 1 1 d . . . . .
H17 H 0.438254 0.552522 0.782177 0.080 Uiso 1 1 calc R U . . .
C03N C 0.5424(2) 0.1461(2) 0.5652(2) 0.0599(13) Uani 1 1 d . . . . .
H03P H 0.535749 0.147137 0.605238 0.072 Uiso 1 1 calc R U . . .
C03O C 0.10691(19) 0.67850(19) 0.5984(2) 0.0564(12) Uani 1 1 d . . . . .
H18 H 0.075850 0.666464 0.574633 0.085 Uiso 1 1 calc R U . . .
HN H 0.116435 0.715783 0.588533 0.085 Uiso 1 1 calc R U . . .
HO H 0.096382 0.676593 0.638855 0.085 Uiso 1 1 calc R U . . .
C03P C 0.4755(7) 0.4896(5) 0.4521(8) 0.036(3) Uani 0.59(3) 1 d D U P A 1
C03Q C 0.34684(18) -0.16207(17) 0.2508(2) 0.0488(10) Uani 1 1 d . . . . .
H03Q H 0.315775 -0.178344 0.272367 0.059 Uiso 1 1 calc R U . . .
H03R H 0.379668 -0.162484 0.276133 0.059 Uiso 1 1 calc R U . . .
C03R C 0.4105(3) 0.1675(2) 0.1738(2) 0.0719(15) Uani 1 1 d . U . . .
H03S H 0.388167 0.192679 0.151163 0.108 Uiso 1 1 calc R U . . .
H03T H 0.396603 0.130740 0.168403 0.108 Uiso 1 1 calc R U . . .
H03U H 0.449194 0.169418 0.161241 0.108 Uiso 1 1 calc R U . . .
C03S C 0.31509(19) -0.0871(2) 0.1838(2) 0.0621(13) Uani 1 1 d . . . . .
H03V H 0.312755 -0.112963 0.153877 0.075 Uiso 1 1 calc R U . . .
C03T C 0.3015(2) -0.0344(2) 0.1728(2) 0.0690(15) Uani 1 1 d . . . . .
H03W H 0.290075 -0.024096 0.135478 0.083 Uiso 1 1 calc R U . . .
C03U C 0.2347(2) 0.3097(2) 0.6421(3) 0.0738(16) Uani 1 1 d . U . . .
H20 H 0.202396 0.295789 0.663566 0.089 Uiso 0.832(12) 1 calc R U P D 1
HP H 0.248202 0.342044 0.662733 0.089 Uiso 0.832(12) 1 calc R U P D 1
C03V C 0.2450(2) 0.1866(2) 0.3110(2) 0.0715(15) Uani 1 1 d . U . . .
H03X H 0.209281 0.186873 0.328050 0.086 Uiso 1 1 calc R U . . .
C03W C 0.3494(2) 0.32477(19) 0.8087(2) 0.0580(12) Uani 1 1 d . . . . .
H21 H 0.337662 0.288084 0.798757 0.087 Uiso 1 1 calc R U . . .
HQ H 0.317589 0.345083 0.823333 0.087 Uiso 1 1 calc R U . . .
HR H 0.378244 0.323152 0.838084 0.087 Uiso 1 1 calc R U . . .
C03X C 0.3228(2) 0.6860(2) 0.3921(2) 0.0652(14) Uani 1 1 d . . . . .
H22 H 0.305587 0.668438 0.358962 0.098 Uiso 1 1 calc R U . . .
HS H 0.341454 0.658758 0.415621 0.098 Uiso 1 1 calc R U . . .
HT H 0.349868 0.712631 0.378894 0.098 Uiso 1 1 calc R U . . .
C03Y C 0.2285(2) 0.3788(2) 0.4968(3) 0.0726(14) Uani 1 1 d . U . . .
H23 H 0.250252 0.401994 0.473532 0.087 Uiso 0.049(10) 1 calc R U P E 2
C03Z C 0.45217(18) 0.7416(3) 0.6041(2) 0.0669(15) Uani 1 1 d . . . . .
H24 H 0.421914 0.732453 0.577230 0.080 Uiso 1 1 calc R U . . .
HU H 0.454725 0.781430 0.605652 0.080 Uiso 1 1 calc R U . . .
C040 C 0.5004(8) 0.6390(5) 0.4365(8) 0.046(4) Uani 0.59(3) 1 d D U P A 1
H25 H 0.468722 0.661435 0.425483 0.070 Uiso 0.59(3) 1 calc R U P A 1
HV H 0.530510 0.644068 0.409014 0.070 Uiso 0.59(3) 1 calc R U P A 1
HW H 0.512993 0.649433 0.474817 0.070 Uiso 0.59(3) 1 calc R U P A 1
C041 C 0.1453(2) 0.3259(3) 0.5132(4) 0.090(2) Uani 1 1 d . U . . .
H041 H 0.110151 0.313483 0.500643 0.108 Uiso 1 1 calc R U . . .
C042 C 0.2631(4) -0.0704(3) 0.5251(4) 0.044(2) Uani 0.673(18) 1 d D U P C 1
H04A H 0.256168 -0.069592 0.483780 0.066 Uiso 0.673(18) 1 calc R U P C 1
H04B H 0.230701 -0.085342 0.544757 0.066 Uiso 0.673(18) 1 calc R U P C 1
H04C H 0.295473 -0.093099 0.532950 0.066 Uiso 0.673(18) 1 calc R U P C 1
C043 C 0.3590(2) -0.1978(2) 0.1993(2) 0.0687(14) Uani 1 1 d . . . . .
H04D H 0.325818 -0.200656 0.175375 0.103 Uiso 1 1 calc R U . . .
H04E H 0.369868 -0.233859 0.212473 0.103 Uiso 1 1 calc R U . . .
H04F H 0.389239 -0.182040 0.176867 0.103 Uiso 1 1 calc R U . . .
C044 C 0.4234(10) 0.5878(9) 0.3446(7) 0.066(5) Uani 0.59(3) 1 d D U P A 1
H26 H 0.386876 0.573013 0.335270 0.098 Uiso 0.59(3) 1 calc R U P A 1
HX H 0.448107 0.583534 0.311621 0.098 Uiso 0.59(3) 1 calc R U P A 1
HY H 0.419799 0.626235 0.353838 0.098 Uiso 0.59(3) 1 calc R U P A 1
C045 C 0.4642(2) 0.2129(3) 0.5518(2) 0.0785(18) Uani 1 1 d . . . . .
H04G H 0.471042 0.250268 0.538589 0.094 Uiso 1 1 calc R U . . .
H04H H 0.429478 0.200704 0.533416 0.094 Uiso 1 1 calc R U . . .
C046 C 0.5097(2) -0.25301(19) 0.3101(2) 0.0634(13) Uani 1 1 d . . . . .
H04I H 0.483924 -0.265527 0.280531 0.095 Uiso 1 1 calc R U . . .
H04J H 0.528326 -0.284105 0.327384 0.095 Uiso 1 1 calc R U . . .
H04K H 0.537336 -0.229107 0.292744 0.095 Uiso 1 1 calc R U . . .
C047 C 0.5476(6) 0.5406(8) 0.5161(7) 0.052(4) Uani 0.59(3) 1 d D U P A 1
H27 H 0.545034 0.575869 0.534775 0.079 Uiso 0.59(3) 1 calc R U P A 1
HZ H 0.584229 0.536466 0.498697 0.079 Uiso 0.59(3) 1 calc R U P A 1
H35 H 0.541868 0.512041 0.544538 0.079 Uiso 0.59(3) 1 calc R U P A 1
C048 C 0.1755(3) 0.3600(2) 0.4779(3) 0.093(2) Uani 1 1 d . U . . .
H048 H 0.161167 0.370712 0.441737 0.112 Uiso 1 1 calc R U . . .
C049 C 0.4615(2) 0.6924(3) 0.7580(2) 0.0805(18) Uani 1 1 d . . . . .
H049 H 0.489531 0.685121 0.785499 0.097 Uiso 1 1 calc R U . . .
C04A C 0.3506(7) -0.0352(5) 0.6209(7) 0.053(3) Uani 0.673(18) 1 d D U P C 1
H04L H 0.361446 -0.064659 0.595254 0.080 Uiso 0.673(18) 1 calc R U P C 1
H04M H 0.332500 -0.050151 0.654904 0.080 Uiso 0.673(18) 1 calc R U P C 1
H04N H 0.383529 -0.014866 0.632394 0.080 Uiso 0.673(18) 1 calc R U P C 1
C04B C 0.4760(2) 0.7096(3) 0.7042(2) 0.0801(18) Uani 1 1 d . . . . .
H28 H 0.514055 0.713389 0.694754 0.096 Uiso 1 1 calc R U . . .
C04C C 0.4545(3) 0.2150(3) 0.6126(2) 0.091(2) Uani 1 1 d . . . . .
H04O H 0.425429 0.241582 0.620692 0.137 Uiso 1 1 calc R U . . .
H04P H 0.488638 0.225567 0.632189 0.137 Uiso 1 1 calc R U . . .
H04Q H 0.442648 0.179449 0.626118 0.137 Uiso 1 1 calc R U . . .
C04D C 0.4929(2) -0.0829(2) 0.5119(2) 0.0651(13) Uani 1 1 d D . . . .
H04R H 0.486378 -0.052955 0.484726 0.078 Uiso 0.720(11) 1 calc R U P F 1
H04S H 0.456065 -0.095507 0.524860 0.078 Uiso 0.720(11) 1 calc R U P F 1
H04T H 0.491251 -0.047259 0.497113 0.078 Uiso 0.280(11) 1 calc R U P F 2
C04E C 0.1640(2) 0.3102(3) 0.5639(4) 0.090(2) Uani 1 1 d . U . . .
H29 H 0.142077 0.286666 0.586586 0.109 Uiso 1 1 calc R U . . .
C04F C 0.5048(3) 0.7205(3) 0.5800(3) 0.0859(18) Uani 1 1 d . . . . .
H30 H 0.511750 0.737353 0.542718 0.129 Uiso 1 1 calc R U . . .
H36 H 0.502107 0.681332 0.575268 0.129 Uiso 1 1 calc R U . . .
H37 H 0.535391 0.729003 0.606079 0.129 Uiso 1 1 calc R U . . .
C04I C 0.4214(6) 0.5266(5) 0.6616(6) 0.046(3) Uani 0.464(19) 1 d D . P G 1
H31 H 0.442195 0.500796 0.637552 0.056 Uiso 0.464(19) 1 calc R U P G 1
H38 H 0.385542 0.533916 0.642531 0.056 Uiso 0.464(19) 1 calc R U P G 1
C04J C 0.2805(3) 0.2667(2) 0.6445(3) 0.072(2) Uani 0.832(12) 1 d . U P D 1
H32 H 0.269530 0.235509 0.621373 0.108 Uiso 0.832(12) 1 calc R U P D 1
H39 H 0.286115 0.255367 0.684244 0.108 Uiso 0.832(12) 1 calc R U P D 1
H40 H 0.314996 0.281857 0.629386 0.108 Uiso 0.832(12) 1 calc R U P D 1
C04K C 0.3331(5) 0.0885(5) 0.6451(5) 0.059(3) Uani 0.673(18) 1 d D U P C 1
H04U H 0.371401 0.075710 0.647957 0.089 Uiso 0.673(18) 1 calc R U P C 1
H04V H 0.314445 0.083462 0.681959 0.089 Uiso 0.673(18) 1 calc R U P C 1
H04W H 0.332939 0.126831 0.634965 0.089 Uiso 0.673(18) 1 calc R U P C 1
C04L C 0.1924(3) 0.0305(5) 0.4894(4) 0.055(2) Uani 0.673(18) 1 d D U P C 1
H04X H 0.189975 0.065711 0.470380 0.082 Uiso 0.673(18) 1 calc R U P C 1
H04Y H 0.158162 0.023791 0.510770 0.082 Uiso 0.673(18) 1 calc R U P C 1
H41 H 0.197430 0.002228 0.460577 0.082 Uiso 0.673(18) 1 calc R U P C 1
C04M C 0.2378(5) 0.1314(3) 0.5604(4) 0.057(2) Uani 0.673(18) 1 d D U P C 1
H04Z H 0.268451 0.157269 0.561544 0.085 Uiso 0.673(18) 1 calc R U P C 1
H42 H 0.213432 0.137434 0.593370 0.085 Uiso 0.673(18) 1 calc R U P C 1
H43 H 0.216672 0.136445 0.524973 0.085 Uiso 0.673(18) 1 calc R U P C 1
C04N C 0.4860(8) 0.4335(5) 0.4765(10) 0.065(5) Uani 0.59(3) 1 d D U P A 1
H33 H 0.491999 0.436102 0.517857 0.098 Uiso 0.59(3) 1 calc R U P A 1
H44 H 0.518885 0.417884 0.458321 0.098 Uiso 0.59(3) 1 calc R U P A 1
H45 H 0.453882 0.410415 0.468915 0.098 Uiso 0.59(3) 1 calc R U P A 1
C04O C 0.2825(3) 0.2371(6) 0.3963(5) 0.054(3) Uani 0.61(2) 1 d D U P H 1
H04 H 0.315778 0.233316 0.420740 0.065 Uiso 0.61(2) 1 calc R U P H 1
H46 H 0.278630 0.275633 0.386040 0.065 Uiso 0.61(2) 1 calc R U P H 1
C04P C 0.5209(3) -0.0602(3) 0.5616(3) 0.069(3) Uani 0.720(11) 1 d D . P F 1
H1 H 0.498327 -0.031150 0.577837 0.104 Uiso 0.720(11) 1 calc R U P F 1
H47 H 0.556975 -0.045776 0.550014 0.104 Uiso 0.720(11) 1 calc R U P F 1
H48 H 0.526292 -0.088460 0.590439 0.104 Uiso 0.720(11) 1 calc R U P F 1
C04Q C 0.4535(6) 0.5784(5) 0.6659(6) 0.053(3) Uani 0.464(19) 1 d D . P G 1
H34 H 0.455072 0.595659 0.628221 0.079 Uiso 0.464(19) 1 calc R U P G 1
H49 H 0.491221 0.570560 0.679064 0.079 Uiso 0.464(19) 1 calc R U P G 1
H50 H 0.435326 0.602561 0.693184 0.079 Uiso 0.464(19) 1 calc R U P G 1
C04S C 0.2334(6) 0.2197(14) 0.4287(7) 0.085(5) Uani 0.55(4) 1 d . U P H 1
H2 H 0.199860 0.230799 0.408211 0.128 Uiso 0.55(4) 1 calc R U P H 1
H51 H 0.233860 0.236409 0.466688 0.128 Uiso 0.55(4) 1 calc R U P H 1
H52 H 0.233737 0.180352 0.432712 0.128 Uiso 0.55(4) 1 calc R U P H 1
C39 C 0.4095(7) 0.4630(8) 0.3689(9) 0.077(5) Uani 0.59(3) 1 d D U P A 1
H39A H 0.395454 0.433865 0.393273 0.116 Uiso 0.59(3) 1 calc R U P A 1
H39B H 0.434031 0.447782 0.339588 0.116 Uiso 0.59(3) 1 calc R U P A 1
H39C H 0.378414 0.481361 0.350360 0.116 Uiso 0.59(3) 1 calc R U P A 1
C21 C 0.4488(10) 0.4935(7) 0.4205(11) 0.043(4) Uani 0.41(3) 1 d D U P A 2
C1A C 0.4200(10) 0.4459(9) 0.3942(13) 0.074(6) Uani 0.41(3) 1 d D U P A 2
H1AA H 0.408735 0.420780 0.424423 0.111 Uiso 0.41(3) 1 calc R U P A 2
H1AB H 0.445157 0.427653 0.367682 0.111 Uiso 0.41(3) 1 calc R U P A 2
H1AC H 0.387120 0.458322 0.373383 0.111 Uiso 0.41(3) 1 calc R U P A 2
C22 C 0.4982(9) 0.4427(8) 0.5037(11) 0.057(5) Uani 0.41(3) 1 d D U P A 2
H22A H 0.508836 0.453828 0.542342 0.086 Uiso 0.41(3) 1 calc R U P A 2
H22B H 0.528949 0.423245 0.485724 0.086 Uiso 0.41(3) 1 calc R U P A 2
H22C H 0.465751 0.418952 0.505764 0.086 Uiso 0.41(3) 1 calc R U P A 2
C23 C 0.4842(9) 0.4919(7) 0.4684(10) 0.032(4) Uani 0.41(3) 1 d D U P A 2
C0 C 0.5051(10) 0.5435(8) 0.4792(11) 0.031(4) Uani 0.41(3) 1 d D U P A 2
C24 C 0.4859(12) 0.5768(9) 0.4333(12) 0.030(5) Uani 0.41(3) 1 d D U P A 2
C25 C 0.5459(9) 0.5598(10) 0.5250(12) 0.051(5) Uani 0.41(3) 1 d D U P A 2
H25A H 0.537308 0.596373 0.538288 0.076 Uiso 0.41(3) 1 calc R U P A 2
H25B H 0.583530 0.559110 0.509222 0.076 Uiso 0.41(3) 1 calc R U P A 2
H25C H 0.543464 0.534604 0.557171 0.076 Uiso 0.41(3) 1 calc R U P A 2
C26 C 0.5001(12) 0.6352(9) 0.4275(15) 0.070(9) Uani 0.41(3) 1 d D U P A 2
H26A H 0.471960 0.653283 0.404220 0.106 Uiso 0.41(3) 1 calc R U P A 2
H26B H 0.536358 0.638820 0.409043 0.106 Uiso 0.41(3) 1 calc R U P A 2
H26C H 0.501407 0.651875 0.465552 0.106 Uiso 0.41(3) 1 calc R U P A 2
C27 C 0.4497(12) 0.5463(10) 0.3966(9) 0.038(4) Uani 0.41(3) 1 d D U P A 2
C28 C 0.4223(17) 0.5677(13) 0.3436(10) 0.074(7) Uani 0.41(3) 1 d D U P A 2
H28A H 0.389220 0.546216 0.335173 0.112 Uiso 0.41(3) 1 calc R U P A 2
H28B H 0.448102 0.565460 0.311327 0.112 Uiso 0.41(3) 1 calc R U P A 2
H28C H 0.411613 0.605420 0.349678 0.112 Uiso 0.41(3) 1 calc R U P A 2
C04T C 0.2391(7) 0.2518(14) 0.4224(10) 0.070(7) Uani 0.45(4) 1 d . . P H 2
H3 H 0.206465 0.245485 0.398478 0.105 Uiso 0.45(4) 1 calc R U P H 2
H53 H 0.255206 0.287011 0.413014 0.105 Uiso 0.45(4) 1 calc R U P H 2
H54 H 0.228350 0.251261 0.462829 0.105 Uiso 0.45(4) 1 calc R U P H 2
C29 C 0.2823(4) 0.2072(7) 0.4112(5) 0.037(4) Uani 0.39(2) 1 d D . P H 2
H29A H 0.268901 0.172102 0.426015 0.044 Uiso 0.39(2) 1 calc R U P H 2
H29B H 0.317757 0.216018 0.430286 0.044 Uiso 0.39(2) 1 calc R U P H 2
C32 C 0.4631(3) 0.5500(6) 0.6525(4) 0.047(3) Uani 0.536(19) 1 d D . P G 2
H32A H 0.462770 0.580208 0.625436 0.070 Uiso 0.536(19) 1 calc R U P G 2
H32B H 0.471946 0.516579 0.632118 0.070 Uiso 0.536(19) 1 calc R U P G 2
H32C H 0.491069 0.556615 0.682077 0.070 Uiso 0.536(19) 1 calc R U P G 2
C33 C 0.4059(3) 0.5448(4) 0.6806(4) 0.033(2) Uani 0.536(19) 1 d D . P G 2
H33A H 0.395738 0.578884 0.700060 0.039 Uiso 0.536(19) 1 calc R U P G 2
H33B H 0.377428 0.536633 0.651406 0.039 Uiso 0.536(19) 1 calc R U P G 2
C31 C 0.2363(4) 0.4602(3) 0.4296(3) 0.112(2) Uani 0.951(10) 1 d . U P E 1
H31A H 0.261625 0.476519 0.401806 0.168 Uiso 0.951(10) 1 calc R U P E 1
H31B H 0.226025 0.487064 0.458471 0.168 Uiso 0.951(10) 1 calc R U P E 1
H31C H 0.202942 0.447532 0.409865 0.168 Uiso 0.951(10) 1 calc R U P E 1
C30 C 0.2639(3) 0.4141(2) 0.4578(3) 0.0809(16) Uani 0.951(10) 1 d . U P E 1
H30A H 0.295132 0.428302 0.480714 0.097 Uiso 0.951(10) 1 calc R U P E 1
H30B H 0.279869 0.390770 0.427605 0.097 Uiso 0.951(10) 1 calc R U P E 1
O01E O 0.3636(12) 0.1352(5) 0.4462(13) 0.045(5) Uani 0.46(6) 1 d D . P B 2
C35 C 0.1963(7) 0.0647(13) 0.5005(11) 0.084(8) Uani 0.327(18) 1 d D U P C 2
H35A H 0.196519 0.103711 0.493915 0.126 Uiso 0.327(18) 1 calc R U P C 2
H35B H 0.161540 0.054348 0.519232 0.126 Uiso 0.327(18) 1 calc R U P C 2
H35C H 0.199530 0.045769 0.463867 0.126 Uiso 0.327(18) 1 calc R U P C 2
C36 C 0.2680(13) 0.1435(7) 0.5811(11) 0.077(8) Uani 0.327(18) 1 d D U P C 2
H36A H 0.303115 0.161242 0.590473 0.116 Uiso 0.327(18) 1 calc R U P C 2
H36B H 0.241273 0.149893 0.611888 0.116 Uiso 0.327(18) 1 calc R U P C 2
H36C H 0.253504 0.158382 0.545184 0.116 Uiso 0.327(18) 1 calc R U P C 2
C37 C 0.2774(11) 0.0838(8) 0.5743(11) 0.046(6) Uani 0.327(18) 1 d D U P C 2
C38 C 0.3184(11) 0.0514(9) 0.6026(10) 0.048(6) Uani 0.327(18) 1 d D U P C 2
C1B C 0.3583(14) 0.0720(13) 0.6470(10) 0.091(9) Uani 0.327(18) 1 d D U P C 2
H1BA H 0.387301 0.045059 0.653513 0.137 Uiso 0.327(18) 1 calc R U P C 2
H1BB H 0.338444 0.078754 0.682871 0.137 Uiso 0.327(18) 1 calc R U P C 2
H1BC H 0.375161 0.105667 0.633529 0.137 Uiso 0.327(18) 1 calc R U P C 2
C1C C 0.3109(14) -0.0021(8) 0.5847(14) 0.038(7) Uani 0.327(18) 1 d D U P C 2
C1D C 0.3427(17) -0.0497(10) 0.6079(16) 0.069(9) Uani 0.327(18) 1 d D U P C 2
H1DA H 0.343170 -0.078629 0.579378 0.104 Uiso 0.327(18) 1 calc R U P C 2
H1DB H 0.324922 -0.062632 0.642991 0.104 Uiso 0.327(18) 1 calc R U P C 2
H1DC H 0.380807 -0.038617 0.616460 0.104 Uiso 0.327(18) 1 calc R U P C 2
C1E C 0.2653(11) -0.0043(9) 0.5450(14) 0.034(5) Uani 0.327(18) 1 d D U P C 2
C1F C 0.2434(10) -0.0519(10) 0.5136(9) 0.065(6) Uani 0.327(18) 1 d D U P C 2
H1FA H 0.227849 -0.040142 0.476951 0.097 Uiso 0.327(18) 1 calc R U P C 2
H1FB H 0.214476 -0.069248 0.536500 0.097 Uiso 0.327(18) 1 calc R U P C 2
H1FC H 0.273509 -0.077586 0.506698 0.097 Uiso 0.327(18) 1 calc R U P C 2
C1G C 0.2449(8) 0.0494(10) 0.5389(11) 0.043(6) Uani 0.327(18) 1 d D U P C 2
C34 C 0.4722(8) -0.0953(8) 0.5635(7) 0.060(6) Uani 0.280(11) 1 d D . P F 2
H34A H 0.466624 -0.062151 0.585586 0.090 Uiso 0.280(11) 1 calc R U P F 2
H34B H 0.498255 -0.118854 0.583790 0.090 Uiso 0.280(11) 1 calc R U P F 2
H34C H 0.436772 -0.113967 0.558812 0.090 Uiso 0.280(11) 1 calc R U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe3 Mg3 2.6574(11) . ?
Fe3 C12 1.693(3) . ?
Fe3 C00T 2.107(3) . ?
Fe3 C00X 2.109(3) . ?
Fe3 C013 2.118(4) . ?
Fe3 C017 2.102(4) . ?
Fe3 C01A 2.095(3) . ?
Fe3 C11 1.745(4) . ?
Fe4 C01J 2.114(14) . ?
Fe4 C01M 2.110(14) . ?
Fe4 C14 1.699(4) . ?
Fe4 C02F 2.144(11) . ?
Fe4 C13 1.659(4) . ?
Fe4 C03B 2.109(9) . ?
Fe4 C03E 2.108(11) . ?
Fe4 C37 2.09(2) . ?
Fe4 C38 2.09(2) . ?
Fe4 C1C 2.06(3) . ?
Fe4 C1E 2.06(3) . ?
Fe4 C1G 2.07(2) . ?
Fe1 Mg1 2.6556(12) . ?
Fe1 C00S 2.098(3) . ?
Fe1 C00U 2.141(4) . ?
Fe1 C1 1.748(4) . ?
Fe1 C01I 2.116(3) . ?
Fe1 C01O 2.110(3) . ?
Fe1 C021 2.118(3) . ?
Fe1 C2 1.694(3) . ?
Fe2 C4 1.700(4) . ?
Fe2 C014 2.06(2) . ?
Fe2 C016 2.152(18) . ?
Fe2 C019 2.105(18) . ?
Fe2 C3 1.676(3) . ?
Fe2 C02O 2.161(12) . ?
Fe2 C03P 2.102(15) . ?
Fe2 C21 2.07(2) . ?
Fe2 C23 2.13(2) . ?
Fe2 C0 2.11(3) . ?
Fe2 C24 2.12(3) . ?
Fe2 C27 2.11(3) . ?
Mg2 O2 1.980(2) . ?
Mg2 O3 1.939(3) . ?
Mg2 N3 2.018(3) . ?
Mg2 N4 2.013(3) . ?
Mg3 O6 2.042(3) . ?
Mg3 N6 2.074(3) . ?
Mg3 N5 2.076(3) . ?
Mg3 C12 2.864(3) . ?
Mg1 O4 2.044(3) . ?
Mg1 N2 2.062(3) . ?
Mg1 N1 2.066(3) . ?
Mg1 C1 2.840(4) . ?
Mg1 C2 2.813(3) . ?
Mg4 O7 1.973(2) . ?
Mg4 N7 2.011(3) . ?
Mg4 N8 2.002(3) . ?
Mg4 O8 1.960(8) . ?
Mg4 O01E 1.954(10) . ?
O7 C12 1.202(4) . ?
O4 C4 1.200(4) . ?
O2 C2 1.202(4) . ?
O3 C3 1.211(4) . ?
O6 C14 1.187(4) . ?
N3 C8 1.332(4) . ?
N3 C01N 1.434(4) . ?
O5 C11 1.154(4) . ?
N6 C15 1.332(4) . ?
N6 C012 1.436(5) . ?
O1 C1 1.149(5) . ?
N7 C20 1.328(4) . ?
N7 C00Z 1.434(4) . ?
N4 C10 1.331(4) . ?
N4 C01E 1.435(4) . ?
N8 C18 1.331(4) . ?
N8 C01U 1.445(4) . ?
N5 C01R 1.437(4) . ?
N5 C17 1.323(4) . ?
N2 C7 1.337(5) . ?
N2 C028 1.447(5) . ?
N1 C026 1.442(5) . ?
N1 C5 1.327(5) . ?
C20 C19 1.402(5) . ?
C20 C02B 1.517(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.406(5) . ?
C8 C9 1.403(5) . ?
C8 C036 1.507(5) . ?
C00S C00U 1.434(5) . ?
C00S C01L 1.500(5) . ?
C00S C01O 1.433(5) . ?
C00T C00X 1.418(5) . ?
C00T C01A 1.435(5) . ?
C00T C024 1.495(5) . ?
C00U C01F 1.500(5) . ?
C00U C01I 1.417(5) . ?
C18 C03J 1.511(5) . ?
C00X C017 1.433(5) . ?
C00X C01W 1.506(5) . ?
C15 C16 1.392(6) . ?
C15 C02N 1.530(5) . ?
C00Z C01S 1.390(5) . ?
C00Z C03F 1.408(6) . ?
C010 H010 0.9500 . ?
C010 C01S 1.400(6) . ?
C010 C027 1.360(7) . ?
C011 C012 1.405(5) . ?
C011 C01Q 1.512(6) . ?
C011 C03L 1.393(6) . ?
C012 C039 1.396(6) . ?
C013 C017 1.415(5) . ?
C013 C01A 1.425(5) . ?
C013 C02I 1.505(5) . ?
C014 C016 1.436(12) . ?
C014 C019 1.433(12) . ?
C014 C040 1.501(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(5) . ?
C6 C5 1.397(6) . ?
C016 C02O 1.412(12) . ?
C016 C044 1.486(13) . ?
C017 C03K 1.498(5) . ?
C018 C01E 1.409(5) . ?
C018 C02D 1.392(6) . ?
C018 C033 1.510(6) . ?
C019 C03P 1.410(13) . ?
C019 C047 1.512(13) . ?
C01A C02E 1.504(5) . ?
C10 C9 1.404(5) . ?
C10 C01X 1.509(5) . ?
O8 C13 1.242(10) . ?
C01E C01K 1.401(5) . ?
C01F H01F 0.9800 . ?
C01F H01G 0.9800 . ?
C01F H01H 0.9800 . ?
C7 C01Y 1.515(6) . ?
C01I C01P 1.510(5) . ?
C01I C021 1.433(5) . ?
C01J C01M 1.439(11) . ?
C01J C03E 1.400(11) . ?
C01J C04A 1.506(11) . ?
C01K C020 1.504(6) . ?
C01K C02M 1.386(6) . ?
C01L H01I 0.9800 . ?
C01L H01J 0.9800 . ?
C01L H01K 0.9800 . ?
C01M C02F 1.428(11) . ?
C01M C042 1.473(10) . ?
C01N C023 1.404(5) . ?
C01N C034 1.395(5) . ?
C01O C021 1.410(5) . ?
C01O C02G 1.501(5) . ?
C01P H01L 0.9800 . ?
C01P H01M 0.9800 . ?
C01P H01N 0.9800 . ?
C01Q H01A 0.9900 . ?
C01Q H01B 0.9900 . ?
C01Q C02J 1.499(6) . ?
C01R C02U 1.400(6) . ?
C01R C02Y 1.391(5) . ?
C01S C03I 1.500(6) . ?
C01U C02W 1.391(6) . ?
C01U C02X 1.396(5) . ?
C9 H9 0.9500 . ?
C01W H01C 0.9800 . ?
C01W H01D 0.9800 . ?
C01W H01E 0.9800 . ?
C01X H01O 0.9800 . ?
C01X H01P 0.9800 . ?
C01X H01Q 0.9800 . ?
C01Y H01R 0.9800 . ?
C01Y H01S 0.9800 . ?
C01Y H01T 0.9800 . ?
C17 C029 1.512(5) . ?
C17 C16 1.404(5) . ?
C020 H02Z 0.9900 . ?
C020 H 0.9900 . ?
C020 C03O 1.509(6) . ?
C021 C02Q 1.505(5) . ?
C023 C02P 1.401(5) . ?
C023 C032 1.499(6) . ?
C024 H02A 0.9800 . ?
C024 H02B 0.9800 . ?
C024 H02C 0.9800 . ?
C026 C02C 1.400(5) . ?
C026 C03C 1.412(6) . ?
C027 H027 0.9500 . ?
C027 C03N 1.388(7) . ?
C028 C03H 1.420(7) . ?
C028 C03Y 1.367(7) . ?
C029 H02D 0.9800 . ?
C029 H02E 0.9800 . ?
C029 H02F 0.9800 . ?
C16 H16 0.9500 . ?
C02B H02G 0.9800 . ?
C02B H02H 0.9800 . ?
C02B H02I 0.9800 . ?
C02C C02R 1.519(6) . ?
C02C C02S 1.394(6) . ?
C02D H02 0.9500 . ?
C02D C02V 1.371(7) . ?
C02E H02J 0.9800 . ?
C02E H02K 0.9800 . ?
C02E H02L 0.9800 . ?
C02F C03B 1.424(10) . ?
C02F C04L 1.510(11) . ?
C02G H4 0.9800 . ?
C02G HA 0.9800 . ?
C02G HB 0.9800 . ?
C02H H02M 0.9900 . ?
C02H H02N 0.9900 . ?
C02H C02Y 1.510(6) . ?
C02H C046 1.530(6) . ?
C02I H02O 0.9800 . ?
C02I H02P 0.9800 . ?
C02I H02Q 0.9800 . ?
C02J H02R 0.9800 . ?
C02J H02S 0.9800 . ?
C02J H02T 0.9800 . ?
C02K H02U 0.9500 . ?
C02K C03D 1.364(7) . ?
C02K C03V 1.355(7) . ?
C02L H02V 0.9500 . ?
C02L C02Y 1.407(6) . ?
C02L C037 1.388(7) . ?
C02M H5 0.9500 . ?
C02M C02V 1.378(7) . ?
C02N H02W 0.9800 . ?
C02N H02X 0.9800 . ?
C02N H02Y 0.9800 . ?
C02O C03P 1.415(13) . ?
C02O C39 1.507(12) . ?
C02P H7 0.9500 . ?
C02P C049 1.370(7) . ?
C02Q H8 0.9800 . ?
C02Q HC 0.9800 . ?
C02Q HD 0.9800 . ?
C02R H10 0.9900 . ?
C02R HE 0.9900 . ?
C02R C03W 1.517(6) . ?
C02S H11 0.9500 . ?
C02S C03A 1.388(7) . ?
C5 C02Z 1.530(5) . ?
C02U C038 1.402(6) . ?
C02U C04D 1.505(6) . ?
C02V H12 0.9500 . ?
C02W C03V 1.396(6) . ?
C02W C04O 1.502(9) . ?
C02W C29 1.616(12) . ?
C02X C03D 1.396(6) . ?
C02X C03G 1.512(6) . ?
C02Z H13 0.9800 . ?
C02Z HF 0.9800 . ?
C02Z HG 0.9800 . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C030 C03I 1.509(6) . ?
C031 H03Y 0.9800 . ?
C031 HH 0.9800 . ?
C031 HI 0.9800 . ?
C031 C032 1.511(6) . ?
C032 H03Z 0.9900 . ?
C032 HJ 0.9900 . ?
C033 H03 0.9900 . ?
C033 HK 0.9900 . ?
C033 C03X 1.522(6) . ?
C034 C03Z 1.517(6) . ?
C034 C04B 1.395(6) . ?
C13 O01E 1.258(13) . ?
C036 H14 0.9800 . ?
C036 HL 0.9800 . ?
C036 HM 0.9800 . ?
C037 H037 0.9500 . ?
C037 C038 1.359(7) . ?
C038 H038 0.9500 . ?
C039 C03Q 1.520(6) . ?
C039 C03S 1.396(6) . ?
C03A H15 0.9500 . ?
C03A C03M 1.360(7) . ?
C03B C03E 1.434(11) . ?
C03B C04M 1.496(9) . ?
C03C C03M 1.386(7) . ?
C03C C04I 1.609(13) . ?
C03C C33 1.499(9) . ?
C03D H03D 0.9500 . ?
C03E C04K 1.496(10) . ?
C03F C03N 1.391(6) . ?
C03F C045 1.517(6) . ?
C03G H03E 0.9900 . ?
C03G H03F 0.9900 . ?
C03G C03R 1.504(6) . ?
C03H C03U 1.491(8) . ?
C03H C04E 1.390(7) . ?
C03I H03G 0.9900 . ?
C03I H03H 0.9900 . ?
C03J H03I 0.9800 . ?
C03J H03J 0.9800 . ?
C03J H03K 0.9800 . ?
C03K H03L 0.9800 . ?
C03K H03M 0.9800 . ?
C03K H03N 0.9800 . ?
C03L H03O 0.9500 . ?
C03L C03T 1.383(7) . ?
C03M H17 0.9500 . ?
C03N H03P 0.9500 . ?
C03O H18 0.9800 . ?
C03O HN 0.9800 . ?
C03O HO 0.9800 . ?
C03P C04N 1.523(12) . ?
C03Q H03Q 0.9900 . ?
C03Q H03R 0.9900 . ?
C03Q C043 1.523(6) . ?
C03R H03S 0.9800 . ?
C03R H03T 0.9800 . ?
C03R H03U 0.9800 . ?
C03S H03V 0.9500 . ?
C03S C03T 1.371(7) . ?
C03T H03W 0.9500 . ?
C03U H20 0.9900 . ?
C03U HP 0.9900 . ?
C03U C04J 1.537(8) . ?
C03V H03X 0.9500 . ?
C03W H21 0.9800 . ?
C03W HQ 0.9800 . ?
C03W HR 0.9800 . ?
C03X H22 0.9800 . ?
C03X HS 0.9800 . ?
C03X HT 0.9800 . ?
C03Y H23 0.9500 . ?
C03Y C048 1.432(8) . ?
C03Y C30 1.525(9) . ?
C03Z H24 0.9900 . ?
C03Z HU 0.9900 . ?
C03Z C04F 1.486(7) . ?
C040 H25 0.9800 . ?
C040 HV 0.9800 . ?
C040 HW 0.9800 . ?
C041 H041 0.9500 . ?
C041 C048 1.387(10) . ?
C041 C04E 1.328(10) . ?
C042 H04A 0.9800 . ?
C042 H04B 0.9800 . ?
C042 H04C 0.9800 . ?
C043 H04D 0.9800 . ?
C043 H04E 0.9800 . ?
C043 H04F 0.9800 . ?
C044 H26 0.9800 . ?
C044 HX 0.9800 . ?
C044 HY 0.9800 . ?
C045 H04G 0.9900 . ?
C045 H04H 0.9900 . ?
C045 C04C 1.440(7) . ?
C046 H04I 0.9800 . ?
C046 H04J 0.9800 . ?
C046 H04K 0.9800 . ?
C047 H27 0.9800 . ?
C047 HZ 0.9800 . ?
C047 H35 0.9800 . ?
C048 H048 0.9500 . ?
C049 H049 0.9500 . ?
C049 C04B 1.373(8) . ?
C04A H04L 0.9800 . ?
C04A H04M 0.9800 . ?
C04A H04N 0.9800 . ?
C04B H28 0.9500 . ?
C04C H04O 0.9800 . ?
C04C H04P 0.9800 . ?
C04C H04Q 0.9800 . ?
C04D H04R 0.9900 . ?
C04D H04S 0.9900 . ?
C04D H04T 0.9500 . ?
C04D C04P 1.457(8) . ?
C04D C34 1.340(15) . ?
C04E H29 0.9500 . ?
C04F H30 0.9800 . ?
C04F H36 0.9800 . ?
C04F H37 0.9800 . ?
C04I H31 0.9900 . ?
C04I H38 0.9900 . ?
C04I C04Q 1.502(14) . ?
C04J H32 0.9800 . ?
C04J H39 0.9800 . ?
C04J H40 0.9800 . ?
C04K H04U 0.9800 . ?
C04K H04V 0.9800 . ?
C04K H04W 0.9800 . ?
C04L H04X 0.9800 . ?
C04L H04Y 0.9800 . ?
C04L H41 0.9800 . ?
C04M H04Z 0.9800 . ?
C04M H42 0.9800 . ?
C04M H43 0.9800 . ?
C04N H33 0.9800 . ?
C04N H44 0.9800 . ?
C04N H45 0.9800 . ?
C04O H04 0.9900 . ?
C04O H46 0.9900 . ?
C04O C04S 1.473(19) . ?
C04P H1 0.9800 . ?
C04P H47 0.9800 . ?
C04P H48 0.9800 . ?
C04Q H34 0.9800 . ?
C04Q H49 0.9800 . ?
C04Q H50 0.9800 . ?
C04S H2 0.9800 . ?
C04S H51 0.9800 . ?
C04S H52 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C21 C1A 1.501(16) . ?
C21 C23 1.408(17) . ?
C21 C27 1.424(17) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.512(16) . ?
C23 C0 1.398(16) . ?
C0 C24 1.429(16) . ?
C0 C25 1.510(17) . ?
C24 C26 1.495(17) . ?
C24 C27 1.439(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.502(17) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C04T H3 0.9800 . ?
C04T H53 0.9800 . ?
C04T H54 0.9800 . ?
C04T C29 1.54(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C33 1.535(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C30 1.478(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C1G 1.525(18) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C37 1.506(18) . ?
C37 C38 1.436(19) . ?
C37 C1G 1.424(19) . ?
C38 C1B 1.506(19) . ?
C38 C1C 1.402(19) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C C1D 1.509(18) . ?
C1C C1E 1.439(19) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C1E C1F 1.486(19) . ?
C1E C1G 1.427(19) . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
C12 Fe3 Mg3 78.95(11) . . ?
C12 Fe3 C00T 129.74(14) . . ?
C12 Fe3 C00X 102.21(14) . . ?
C12 Fe3 C013 138.79(15) . . ?
C12 Fe3 C017 106.43(15) . . ?
C12 Fe3 C01A 168.37(15) . . ?
C12 Fe3 C11 94.41(16) . . ?
C00T Fe3 Mg3 151.14(10) . . ?
C00T Fe3 C00X 39.31(13) . . ?
C00T Fe3 C013 66.78(14) . . ?
C00X Fe3 Mg3 145.44(10) . . ?
C00X Fe3 C013 66.42(13) . . ?
C013 Fe3 Mg3 89.73(10) . . ?
C017 Fe3 Mg3 106.19(10) . . ?
C017 Fe3 C00T 66.44(14) . . ?
C017 Fe3 C00X 39.80(14) . . ?
C017 Fe3 C013 39.17(14) . . ?
C01A Fe3 Mg3 111.21(10) . . ?
C01A Fe3 C00T 39.93(13) . . ?
C01A Fe3 C00X 66.25(13) . . ?
C01A Fe3 C013 39.52(14) . . ?
C01A Fe3 C017 65.99(14) . . ?
C11 Fe3 Mg3 82.67(12) . . ?
C11 Fe3 C00T 96.19(15) . . ?
C11 Fe3 C00X 131.02(15) . . ?
C11 Fe3 C013 123.55(16) . . ?
C11 Fe3 C017 158.48(15) . . ?
C11 Fe3 C01A 92.58(16) . . ?
C01J Fe4 C02F 65.7(5) . . ?
C01M Fe4 C01J 39.8(3) . . ?
C01M Fe4 C02F 39.2(3) . . ?
C14 Fe4 C01J 110.3(4) . . ?
C14 Fe4 C01M 101.6(4) . . ?
C14 Fe4 C02F 126.6(3) . . ?
C14 Fe4 C03B 165.6(3) . . ?
C14 Fe4 C03E 143.9(3) . . ?
C14 Fe4 C37 173.9(7) . . ?
C14 Fe4 C38 134.1(7) . . ?
C14 Fe4 C1C 107.1(9) . . ?
C14 Fe4 C1E 109.2(8) . . ?
C14 Fe4 C1G 140.4(8) . . ?
C13 Fe4 C01J 148.7(3) . . ?
C13 Fe4 C01M 165.6(4) . . ?
C13 Fe4 C14 85.42(16) . . ?
C13 Fe4 C02F 126.9(3) . . ?
C13 Fe4 C03B 105.0(3) . . ?
C13 Fe4 C03E 114.7(3) . . ?
C13 Fe4 C37 99.2(6) . . ?
C13 Fe4 C38 114.9(7) . . ?
C13 Fe4 C1C 152.5(6) . . ?
C13 Fe4 C1E 157.1(7) . . ?
C13 Fe4 C1G 117.7(6) . . ?
C03B Fe4 C01J 65.6(5) . . ?
C03B Fe4 C01M 66.1(4) . . ?
C03B Fe4 C02F 39.1(3) . . ?
C03E Fe4 C01J 38.7(4) . . ?
C03E Fe4 C01M 66.3(4) . . ?
C03E Fe4 C02F 66.1(4) . . ?
C03E Fe4 C03B 39.8(3) . . ?
C37 Fe4 C38 40.3(6) . . ?
C1C Fe4 C37 67.1(10) . . ?
C1C Fe4 C38 39.5(7) . . ?
C1C Fe4 C1G 67.9(10) . . ?
C1E Fe4 C37 67.7(9) . . ?
C1E Fe4 C38 67.9(10) . . ?
C1E Fe4 C1C 40.9(7) . . ?
C1E Fe4 C1G 40.5(6) . . ?
C1G Fe4 C37 40.1(6) . . ?
C1G Fe4 C38 67.8(8) . . ?
C00S Fe1 Mg1 113.33(10) . . ?
C00S Fe1 C00U 39.52(13) . . ?
C00S Fe1 C01I 66.00(14) . . ?
C00S Fe1 C01O 39.81(14) . . ?
C00S Fe1 C021 66.22(14) . . ?
C00U Fe1 Mg1 96.71(10) . . ?
C1 Fe1 Mg1 77.31(12) . . ?
C1 Fe1 C00S 161.17(16) . . ?
C1 Fe1 C00U 126.81(16) . . ?
C1 Fe1 C01I 95.63(16) . . ?
C1 Fe1 C01O 130.28(15) . . ?
C1 Fe1 C021 97.24(15) . . ?
C01I Fe1 Mg1 114.95(10) . . ?
C01I Fe1 C00U 38.89(14) . . ?
C01I Fe1 C021 39.57(13) . . ?
C01O Fe1 Mg1 152.31(10) . . ?
C01O Fe1 C00U 66.11(13) . . ?
C01O Fe1 C01I 65.85(13) . . ?
C01O Fe1 C021 38.97(13) . . ?
C021 Fe1 Mg1 153.98(10) . . ?
C021 Fe1 C00U 65.91(14) . . ?
C2 Fe1 Mg1 77.08(11) . . ?
C2 Fe1 C00S 102.20(15) . . ?
C2 Fe1 C00U 135.50(15) . . ?
C2 Fe1 C1 95.23(17) . . ?
C2 Fe1 C01I 165.36(15) . . ?
C2 Fe1 C01O 99.58(14) . . ?
C2 Fe1 C021 128.93(14) . . ?
C4 Fe2 C014 171.6(5) . . ?
C4 Fe2 C016 143.7(4) . . ?
C4 Fe2 C019 131.4(4) . . ?
C4 Fe2 C02O 112.5(4) . . ?
C4 Fe2 C03P 106.6(4) . . ?
C4 Fe2 C21 107.7(6) . . ?
C4 Fe2 C23 105.2(5) . . ?
C4 Fe2 C0 131.0(6) . . ?
C4 Fe2 C24 169.4(7) . . ?
C4 Fe2 C27 139.4(6) . . ?
C014 Fe2 C016 39.8(4) . . ?
C014 Fe2 C019 40.2(4) . . ?
C014 Fe2 C02O 66.2(6) . . ?
C014 Fe2 C03P 66.9(6) . . ?
C016 Fe2 C02O 38.2(4) . . ?
C019 Fe2 C016 65.6(6) . . ?
C019 Fe2 C02O 65.2(5) . . ?
C3 Fe2 C4 84.81(16) . . ?
C3 Fe2 C014 100.2(6) . . ?
C3 Fe2 C016 113.6(5) . . ?
C3 Fe2 C019 123.2(5) . . ?
C3 Fe2 C02O 148.8(5) . . ?
C3 Fe2 C03P 162.2(5) . . ?
C3 Fe2 C21 160.9(7) . . ?
C3 Fe2 C23 152.4(7) . . ?
C3 Fe2 C0 116.3(7) . . ?
C3 Fe2 C24 103.9(8) . . ?
C3 Fe2 C27 122.1(7) . . ?
C03P Fe2 C016 65.0(6) . . ?
C03P Fe2 C019 39.2(4) . . ?
C03P Fe2 C02O 38.7(4) . . ?
C21 Fe2 C23 39.1(5) . . ?
C21 Fe2 C0 66.5(8) . . ?
C21 Fe2 C24 65.6(8) . . ?
C21 Fe2 C27 39.7(6) . . ?
C0 Fe2 C23 38.5(6) . . ?
C0 Fe2 C24 39.5(6) . . ?
C0 Fe2 C27 67.5(9) . . ?
C24 Fe2 C23 64.3(8) . . ?
C27 Fe2 C23 65.9(8) . . ?
C27 Fe2 C24 39.8(6) . . ?
O2 Mg2 N3 117.94(11) . . ?
O2 Mg2 N4 116.34(11) . . ?
O3 Mg2 O2 102.41(11) . . ?
O3 Mg2 N3 112.18(12) . . ?
O3 Mg2 N4 112.78(13) . . ?
N4 Mg2 N3 95.73(11) . . ?
Fe3 Mg3 C12 35.46(7) . . ?
O6 Mg3 Fe3 108.26(8) . . ?
O6 Mg3 N6 98.17(12) . . ?
O6 Mg3 N5 96.13(11) . . ?
O6 Mg3 C12 78.32(10) . . ?
N6 Mg3 Fe3 128.97(10) . . ?
N6 Mg3 N5 91.48(12) . . ?
N6 Mg3 C12 117.48(11) . . ?
N5 Mg3 Fe3 126.62(9) . . ?
N5 Mg3 C12 150.93(11) . . ?
Fe1 Mg1 C1 36.90(8) . . ?
Fe1 Mg1 C2 35.95(7) . . ?
O4 Mg1 Fe1 108.92(8) . . ?
O4 Mg1 N2 92.66(12) . . ?
O4 Mg1 N1 101.04(12) . . ?
O4 Mg1 C1 91.85(11) . . ?
O4 Mg1 C2 77.98(10) . . ?
N2 Mg1 Fe1 127.11(9) . . ?
N2 Mg1 N1 92.89(13) . . ?
N2 Mg1 C1 97.36(12) . . ?
N2 Mg1 C2 148.32(12) . . ?
N1 Mg1 Fe1 127.01(11) . . ?
N1 Mg1 C1 163.14(13) . . ?
N1 Mg1 C2 118.49(12) . . ?
C2 Mg1 C1 53.46(10) . . ?
O7 Mg4 N7 119.62(12) . . ?
O7 Mg4 N8 119.04(12) . . ?
N8 Mg4 N7 95.64(12) . . ?
O8 Mg4 O7 103.5(3) . . ?
O8 Mg4 N7 101.0(8) . . ?
O8 Mg4 N8 117.3(8) . . ?
O01E Mg4 O7 100.5(5) . . ?
O01E Mg4 N7 119.2(11) . . ?
O01E Mg4 N8 102.7(7) . . ?
C12 O7 Mg4 161.4(2) . . ?
C4 O4 Mg1 159.2(3) . . ?
C2 O2 Mg2 162.3(2) . . ?
C3 O3 Mg2 145.7(2) . . ?
C14 O6 Mg3 161.2(3) . . ?
C8 N3 Mg2 122.1(2) . . ?
C8 N3 C01N 119.2(3) . . ?
C01N N3 Mg2 118.6(2) . . ?
C15 N6 Mg3 117.5(3) . . ?
C15 N6 C012 117.5(3) . . ?
C012 N6 Mg3 124.8(2) . . ?
C20 N7 Mg4 123.1(2) . . ?
C20 N7 C00Z 121.7(3) . . ?
C00Z N7 Mg4 115.0(2) . . ?
C10 N4 Mg2 122.9(2) . . ?
C10 N4 C01E 120.6(3) . . ?
C01E N4 Mg2 116.1(2) . . ?
C18 N8 Mg4 122.7(2) . . ?
C18 N8 C01U 120.2(3) . . ?
C01U N8 Mg4 116.7(2) . . ?
C01R N5 Mg3 123.6(2) . . ?
C17 N5 Mg3 118.1(2) . . ?
C17 N5 C01R 117.7(3) . . ?
C7 N2 Mg1 119.0(2) . . ?
C7 N2 C028 118.1(3) . . ?
C028 N2 Mg1 122.4(2) . . ?
Fe3 C12 Mg3 65.59(10) . . ?
O7 C12 Fe3 173.0(3) . . ?
O7 C12 Mg3 120.7(2) . . ?
C026 N1 Mg1 124.4(2) . . ?
C5 N1 Mg1 117.8(3) . . ?
C5 N1 C026 117.6(3) . . ?
N7 C20 C19 123.6(3) . . ?
N7 C20 C02B 120.8(3) . . ?
C19 C20 C02B 115.6(3) . . ?
C20 C19 H19 114.7 . . ?
C20 C19 C18 130.6(3) . . ?
C18 C19 H19 114.7 . . ?
N3 C8 C9 124.1(3) . . ?
N3 C8 C036 119.9(3) . . ?
C9 C8 C036 115.9(3) . . ?
C00U C00S Fe1 71.9(2) . . ?
C00U C00S C01L 125.5(3) . . ?
C01L C00S Fe1 128.5(3) . . ?
C01O C00S Fe1 70.53(19) . . ?
C01O C00S C00U 108.0(3) . . ?
C01O C00S C01L 126.1(3) . . ?
C00X C00T Fe3 70.42(19) . . ?
C00X C00T C01A 107.3(3) . . ?
C00X C00T C024 126.7(3) . . ?
C01A C00T Fe3 69.56(18) . . ?
C01A C00T C024 125.9(3) . . ?
C024 C00T Fe3 129.0(3) . . ?
C00S C00U Fe1 68.62(19) . . ?
C00S C00U C01F 124.9(3) . . ?
C01F C00U Fe1 136.1(3) . . ?
C01I C00U Fe1 69.6(2) . . ?
C01I C00U C00S 107.2(3) . . ?
C01I C00U C01F 126.8(3) . . ?
N8 C18 C19 124.0(3) . . ?
N8 C18 C03J 119.1(3) . . ?
C19 C18 C03J 116.8(3) . . ?
O4 C4 Fe2 173.7(3) . . ?
C00T C00X Fe3 70.28(19) . . ?
C00T C00X C017 107.9(3) . . ?
C00T C00X C01W 126.2(3) . . ?
C017 C00X Fe3 69.83(19) . . ?
C017 C00X C01W 125.8(3) . . ?
C01W C00X Fe3 126.9(2) . . ?
N6 C15 C16 124.3(3) . . ?
N6 C15 C02N 120.3(4) . . ?
C16 C15 C02N 115.5(3) . . ?
C01S C00Z N7 119.4(3) . . ?
C01S C00Z C03F 120.9(4) . . ?
C03F C00Z N7 119.4(3) . . ?
C01S C010 H010 119.5 . . ?
C027 C010 H010 119.5 . . ?
C027 C010 C01S 121.1(4) . . ?
C012 C011 C01Q 122.7(4) . . ?
C03L C011 C012 118.4(4) . . ?
C03L C011 C01Q 118.8(4) . . ?
C011 C012 N6 120.0(4) . . ?
C039 C012 N6 118.7(3) . . ?
C039 C012 C011 121.2(4) . . ?
C017 C013 Fe3 69.8(2) . . ?
C017 C013 C01A 107.2(3) . . ?
C017 C013 C02I 126.5(4) . . ?
C01A C013 Fe3 69.3(2) . . ?
C01A C013 C02I 125.5(3) . . ?
C02I C013 Fe3 134.2(3) . . ?
C016 C014 Fe2 73.5(10) . . ?
C016 C014 C040 122.1(12) . . ?
C019 C014 Fe2 71.5(10) . . ?
C019 C014 C016 106.9(10) . . ?
C019 C014 C040 130.3(13) . . ?
C040 C014 Fe2 127.3(15) . . ?
C7 C6 H6 114.7 . . ?
C5 C6 H6 114.7 . . ?
C5 C6 C7 130.6(4) . . ?
C014 C016 Fe2 66.7(10) . . ?
C014 C016 C044 126.2(12) . . ?
C02O C016 Fe2 71.2(8) . . ?
C02O C016 C014 108.3(10) . . ?
C02O C016 C044 125.3(12) . . ?
C044 C016 Fe2 132.7(15) . . ?
C00X C017 Fe3 70.4(2) . . ?
C00X C017 C03K 125.5(3) . . ?
C013 C017 Fe3 71.0(2) . . ?
C013 C017 C00X 108.8(3) . . ?
C013 C017 C03K 125.5(3) . . ?
C03K C017 Fe3 129.0(3) . . ?
C01E C018 C033 121.9(3) . . ?
C02D C018 C01E 117.8(4) . . ?
C02D C018 C033 120.3(4) . . ?
C014 C019 Fe2 68.3(11) . . ?
C014 C019 C047 124.9(11) . . ?
C03P C019 Fe2 70.3(9) . . ?
C03P C019 C014 107.7(10) . . ?
C03P C019 C047 127.4(11) . . ?
C047 C019 Fe2 126.9(14) . . ?
C00T C01A Fe3 70.51(18) . . ?
C00T C01A C02E 124.9(3) . . ?
C013 C01A Fe3 71.13(19) . . ?
C013 C01A C00T 108.8(3) . . ?
C013 C01A C02E 126.1(3) . . ?
C02E C01A Fe3 127.9(3) . . ?
N4 C10 C9 123.4(3) . . ?
N4 C10 C01X 120.1(3) . . ?
C9 C10 C01X 116.6(3) . . ?
Fe1 C1 Mg1 65.80(11) . . ?
O1 C1 Fe1 172.9(3) . . ?
O1 C1 Mg1 121.3(3) . . ?
C13 O8 Mg4 138.1(12) . . ?
C018 C01E N4 119.9(3) . . ?
C01K C01E N4 118.8(3) . . ?
C01K C01E C018 121.0(3) . . ?
C00U C01F H01F 109.5 . . ?
C00U C01F H01G 109.5 . . ?
C00U C01F H01H 109.5 . . ?
H01F C01F H01G 109.5 . . ?
H01F C01F H01H 109.5 . . ?
H01G C01F H01H 109.5 . . ?
O3 C3 Fe2 175.9(3) . . ?
N2 C7 C6 123.1(4) . . ?
N2 C7 C01Y 120.5(3) . . ?
C6 C7 C01Y 116.4(3) . . ?
C00U C01I Fe1 71.5(2) . . ?
C00U C01I C01P 126.7(3) . . ?
C00U C01I C021 108.8(3) . . ?
C01P C01I Fe1 128.6(3) . . ?
C021 C01I Fe1 70.29(19) . . ?
C021 C01I C01P 124.2(3) . . ?
C01M C01J Fe4 69.9(8) . . ?
C01M C01J C04A 124.2(10) . . ?
C03E C01J Fe4 70.4(7) . . ?
C03E C01J C01M 108.8(8) . . ?
C03E C01J C04A 127.0(9) . . ?
C04A C01J Fe4 126.4(12) . . ?
C01E C01K C020 121.7(4) . . ?
C02M C01K C01E 118.2(4) . . ?
C02M C01K C020 120.1(4) . . ?
C00S C01L H01I 109.5 . . ?
C00S C01L H01J 109.5 . . ?
C00S C01L H01K 109.5 . . ?
H01I C01L H01J 109.5 . . ?
H01I C01L H01K 109.5 . . ?
H01J C01L H01K 109.5 . . ?
C01J C01M Fe4 70.3(8) . . ?
C01J C01M C042 128.2(9) . . ?
C02F C01M Fe4 71.7(7) . . ?
C02F C01M C01J 107.5(8) . . ?
C02F C01M C042 123.8(9) . . ?
C042 C01M Fe4 130.3(10) . . ?
C023 C01N N3 118.0(3) . . ?
C034 C01N N3 120.7(3) . . ?
C034 C01N C023 121.3(3) . . ?
C00S C01O Fe1 69.66(19) . . ?
C00S C01O C02G 125.3(3) . . ?
C021 C01O Fe1 70.81(19) . . ?
C021 C01O C00S 108.2(3) . . ?
C021 C01O C02G 126.4(3) . . ?
C02G C01O Fe1 127.5(2) . . ?
C01I C01P H01L 109.5 . . ?
C01I C01P H01M 109.5 . . ?
C01I C01P H01N 109.5 . . ?
H01L C01P H01M 109.5 . . ?
H01L C01P H01N 109.5 . . ?
H01M C01P H01N 109.5 . . ?
C011 C01Q H01A 108.7 . . ?
C011 C01Q H01B 108.7 . . ?
H01A C01Q H01B 107.6 . . ?
C02J C01Q C011 114.4(3) . . ?
C02J C01Q H01A 108.7 . . ?
C02J C01Q H01B 108.7 . . ?
C02U C01R N5 118.8(3) . . ?
C02Y C01R N5 119.1(3) . . ?
C02Y C01R C02U 122.1(4) . . ?
C00Z C01S C010 118.7(4) . . ?
C00Z C01S C03I 121.7(4) . . ?
C010 C01S C03I 119.6(4) . . ?
O6 C14 Fe4 175.1(3) . . ?
C02W C01U N8 120.2(4) . . ?
C02W C01U C02X 120.8(4) . . ?
C02X C01U N8 118.8(3) . . ?
C8 C9 C10 131.2(3) . . ?
C8 C9 H9 114.4 . . ?
C10 C9 H9 114.4 . . ?
C00X C01W H01C 109.5 . . ?
C00X C01W H01D 109.5 . . ?
C00X C01W H01E 109.5 . . ?
H01C C01W H01D 109.5 . . ?
H01C C01W H01E 109.5 . . ?
H01D C01W H01E 109.5 . . ?
C10 C01X H01O 109.5 . . ?
C10 C01X H01P 109.5 . . ?
C10 C01X H01Q 109.5 . . ?
H01O C01X H01P 109.5 . . ?
H01O C01X H01Q 109.5 . . ?
H01P C01X H01Q 109.5 . . ?
C7 C01Y H01R 109.5 . . ?
C7 C01Y H01S 109.5 . . ?
C7 C01Y H01T 109.5 . . ?
H01R C01Y H01S 109.5 . . ?
H01R C01Y H01T 109.5 . . ?
H01S C01Y H01T 109.5 . . ?
N5 C17 C029 120.4(3) . . ?
N5 C17 C16 124.1(3) . . ?
C16 C17 C029 115.5(3) . . ?
C01K C020 H02Z 108.8 . . ?
C01K C020 H 108.8 . . ?
C01K C020 C03O 113.6(3) . . ?
H02Z C020 H 107.7 . . ?
C03O C020 H02Z 108.8 . . ?
C03O C020 H 108.8 . . ?
C01I C021 Fe1 70.14(19) . . ?
C01I C021 C02Q 124.9(3) . . ?
C01O C021 Fe1 70.23(19) . . ?
C01O C021 C01I 107.8(3) . . ?
C01O C021 C02Q 127.2(3) . . ?
C02Q C021 Fe1 129.0(3) . . ?
O5 C11 Fe3 172.2(3) . . ?
C01N C023 C032 121.5(3) . . ?
C02P C023 C01N 118.2(4) . . ?
C02P C023 C032 120.3(4) . . ?
C00T C024 H02A 109.5 . . ?
C00T C024 H02B 109.5 . . ?
C00T C024 H02C 109.5 . . ?
H02A C024 H02B 109.5 . . ?
H02A C024 H02C 109.5 . . ?
H02B C024 H02C 109.5 . . ?
Fe1 C2 Mg1 66.96(10) . . ?
O2 C2 Fe1 172.8(3) . . ?
O2 C2 Mg1 120.0(2) . . ?
C02C C026 N1 119.8(3) . . ?
C02C C026 C03C 120.9(4) . . ?
C03C C026 N1 119.3(4) . . ?
C010 C027 H027 119.9 . . ?
C010 C027 C03N 120.3(4) . . ?
C03N C027 H027 119.9 . . ?
C03H C028 N2 116.5(4) . . ?
C03Y C028 N2 121.3(5) . . ?
C03Y C028 C03H 122.1(5) . . ?
C17 C029 H02D 109.5 . . ?
C17 C029 H02E 109.5 . . ?
C17 C029 H02F 109.5 . . ?
H02D C029 H02E 109.5 . . ?
H02D C029 H02F 109.5 . . ?
H02E C029 H02F 109.5 . . ?
C15 C16 C17 129.6(3) . . ?
C15 C16 H16 115.2 . . ?
C17 C16 H16 115.2 . . ?
C20 C02B H02G 109.5 . . ?
C20 C02B H02H 109.5 . . ?
C20 C02B H02I 109.5 . . ?
H02G C02B H02H 109.5 . . ?
H02G C02B H02I 109.5 . . ?
H02H C02B H02I 109.5 . . ?
C026 C02C C02R 120.1(4) . . ?
C02S C02C C026 118.3(4) . . ?
C02S C02C C02R 121.6(4) . . ?
C018 C02D H02 119.1 . . ?
C02V C02D C018 121.8(4) . . ?
C02V C02D H02 119.1 . . ?
C01A C02E H02J 109.5 . . ?
C01A C02E H02K 109.5 . . ?
C01A C02E H02L 109.5 . . ?
H02J C02E H02K 109.5 . . ?
H02J C02E H02L 109.5 . . ?
H02K C02E H02L 109.5 . . ?
C01M C02F Fe4 69.1(7) . . ?
C01M C02F C04L 126.5(8) . . ?
C03B C02F Fe4 69.1(5) . . ?
C03B C02F C01M 107.5(8) . . ?
C03B C02F C04L 125.9(9) . . ?
C04L C02F Fe4 130.0(8) . . ?
C01O C02G H4 109.5 . . ?
C01O C02G HA 109.5 . . ?
C01O C02G HB 109.5 . . ?
H4 C02G HA 109.5 . . ?
H4 C02G HB 109.5 . . ?
HA C02G HB 109.5 . . ?
H02M C02H H02N 107.3 . . ?
C02Y C02H H02M 108.1 . . ?
C02Y C02H H02N 108.1 . . ?
C02Y C02H C046 116.8(4) . . ?
C046 C02H H02M 108.1 . . ?
C046 C02H H02N 108.1 . . ?
C013 C02I H02O 109.5 . . ?
C013 C02I H02P 109.5 . . ?
C013 C02I H02Q 109.5 . . ?
H02O C02I H02P 109.5 . . ?
H02O C02I H02Q 109.5 . . ?
H02P C02I H02Q 109.5 . . ?
C01Q C02J H02R 109.5 . . ?
C01Q C02J H02S 109.5 . . ?
C01Q C02J H02T 109.5 . . ?
H02R C02J H02S 109.5 . . ?
H02R C02J H02T 109.5 . . ?
H02S C02J H02T 109.5 . . ?
C03D C02K H02U 120.3 . . ?
C03V C02K H02U 120.3 . . ?
C03V C02K C03D 119.4(4) . . ?
C02Y C02L H02V 119.8 . . ?
C037 C02L H02V 119.8 . . ?
C037 C02L C02Y 120.4(4) . . ?
C01K C02M H5 119.1 . . ?
C02V C02M C01K 121.7(4) . . ?
C02V C02M H5 119.1 . . ?
C15 C02N H02W 109.5 . . ?
C15 C02N H02X 109.5 . . ?
C15 C02N H02Y 109.5 . . ?
H02W C02N H02X 109.5 . . ?
H02W C02N H02Y 109.5 . . ?
H02X C02N H02Y 109.5 . . ?
C016 C02O Fe2 70.6(9) . . ?
C016 C02O C03P 107.8(9) . . ?
C016 C02O C39 126.4(11) . . ?
C03P C02O Fe2 68.4(7) . . ?
C03P C02O C39 125.6(11) . . ?
C39 C02O Fe2 131.0(10) . . ?
C023 C02P H7 119.6 . . ?
C049 C02P C023 120.7(4) . . ?
C049 C02P H7 119.6 . . ?
C021 C02Q H8 109.5 . . ?
C021 C02Q HC 109.5 . . ?
C021 C02Q HD 109.5 . . ?
H8 C02Q HC 109.5 . . ?
H8 C02Q HD 109.5 . . ?
HC C02Q HD 109.5 . . ?
C02C C02R H10 108.3 . . ?
C02C C02R HE 108.3 . . ?
H10 C02R HE 107.4 . . ?
C03W C02R C02C 115.8(4) . . ?
C03W C02R H10 108.3 . . ?
C03W C02R HE 108.3 . . ?
C02C C02S H11 119.5 . . ?
C03A C02S C02C 121.1(4) . . ?
C03A C02S H11 119.5 . . ?
N1 C5 C6 125.0(3) . . ?
N1 C5 C02Z 119.9(4) . . ?
C6 C5 C02Z 115.2(4) . . ?
C01R C02U C038 117.8(4) . . ?
C01R C02U C04D 120.2(4) . . ?
C038 C02U C04D 121.9(4) . . ?
C02D C02V C02M 119.4(4) . . ?
C02D C02V H12 120.3 . . ?
C02M C02V H12 120.3 . . ?
C01U C02W C03V 118.6(4) . . ?
C01U C02W C04O 118.9(5) . . ?
C01U C02W C29 122.1(5) . . ?
C03V C02W C04O 120.9(5) . . ?
C03V C02W C29 116.3(6) . . ?
C01U C02X C03D 117.5(4) . . ?
C01U C02X C03G 119.1(4) . . ?
C03D C02X C03G 123.4(4) . . ?
C01R C02Y C02H 120.4(3) . . ?
C01R C02Y C02L 117.8(4) . . ?
C02L C02Y C02H 121.8(4) . . ?
C5 C02Z H13 109.5 . . ?
C5 C02Z HF 109.5 . . ?
C5 C02Z HG 109.5 . . ?
H13 C02Z HF 109.5 . . ?
H13 C02Z HG 109.5 . . ?
HF C02Z HG 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
C03I C030 H03A 109.5 . . ?
C03I C030 H03B 109.5 . . ?
C03I C030 H03C 109.5 . . ?
H03Y C031 HH 109.5 . . ?
H03Y C031 HI 109.5 . . ?
HH C031 HI 109.5 . . ?
C032 C031 H03Y 109.5 . . ?
C032 C031 HH 109.5 . . ?
C032 C031 HI 109.5 . . ?
C023 C032 C031 115.1(3) . . ?
C023 C032 H03Z 108.5 . . ?
C023 C032 HJ 108.5 . . ?
C031 C032 H03Z 108.5 . . ?
C031 C032 HJ 108.5 . . ?
H03Z C032 HJ 107.5 . . ?
C018 C033 H03 108.7 . . ?
C018 C033 HK 108.7 . . ?
C018 C033 C03X 114.4(4) . . ?
H03 C033 HK 107.6 . . ?
C03X C033 H03 108.7 . . ?
C03X C033 HK 108.7 . . ?
C01N C034 C03Z 120.9(4) . . ?
C01N C034 C04B 118.1(4) . . ?
C04B C034 C03Z 121.1(4) . . ?
O8 C13 Fe4 164.7(16) . . ?
O01E C13 Fe4 161.1(19) . . ?
C8 C036 H14 109.5 . . ?
C8 C036 HL 109.5 . . ?
C8 C036 HM 109.5 . . ?
H14 C036 HL 109.5 . . ?
H14 C036 HM 109.5 . . ?
HL C036 HM 109.5 . . ?
C02L C037 H037 119.6 . . ?
C038 C037 C02L 120.8(4) . . ?
C038 C037 H037 119.6 . . ?
C02U C038 H038 119.5 . . ?
C037 C038 C02U 121.0(5) . . ?
C037 C038 H038 119.5 . . ?
C012 C039 C03Q 120.2(4) . . ?
C012 C039 C03S 118.1(4) . . ?
C03S C039 C03Q 121.7(4) . . ?
C02S C03A H15 120.3 . . ?
C03M C03A C02S 119.4(5) . . ?
C03M C03A H15 120.3 . . ?
C02F C03B Fe4 71.8(6) . . ?
C02F C03B C03E 108.4(7) . . ?
C02F C03B C04M 126.3(9) . . ?
C03E C03B Fe4 70.1(5) . . ?
C03E C03B C04M 125.2(9) . . ?
C04M C03B Fe4 126.2(7) . . ?
C026 C03C C04I 110.6(6) . . ?
C026 C03C C33 128.2(5) . . ?
C03M C03C C026 117.7(4) . . ?
C03M C03C C04I 130.0(6) . . ?
C03M C03C C33 113.5(5) . . ?
C02K C03D C02X 122.3(4) . . ?
C02K C03D H03D 118.9 . . ?
C02X C03D H03D 118.9 . . ?
C01J C03E Fe4 70.9(7) . . ?
C01J C03E C03B 107.8(7) . . ?
C01J C03E C04K 124.1(9) . . ?
C03B C03E Fe4 70.1(6) . . ?
C03B C03E C04K 128.0(8) . . ?
C04K C03E Fe4 128.0(8) . . ?
C00Z C03F C045 120.6(4) . . ?
C03N C03F C00Z 118.4(4) . . ?
C03N C03F C045 120.9(4) . . ?
C02X C03G H03E 108.2 . . ?
C02X C03G H03F 108.2 . . ?
H03E C03G H03F 107.4 . . ?
C03R C03G C02X 116.2(4) . . ?
C03R C03G H03E 108.2 . . ?
C03R C03G H03F 108.2 . . ?
C028 C03H C03U 122.0(4) . . ?
C04E C03H C028 117.5(6) . . ?
C04E C03H C03U 120.5(6) . . ?
C01S C03I C030 114.6(3) . . ?
C01S C03I H03G 108.6 . . ?
C01S C03I H03H 108.6 . . ?
C030 C03I H03G 108.6 . . ?
C030 C03I H03H 108.6 . . ?
H03G C03I H03H 107.6 . . ?
C18 C03J H03I 109.5 . . ?
C18 C03J H03J 109.5 . . ?
C18 C03J H03K 109.5 . . ?
H03I C03J H03J 109.5 . . ?
H03I C03J H03K 109.5 . . ?
H03J C03J H03K 109.5 . . ?
C017 C03K H03L 109.5 . . ?
C017 C03K H03M 109.5 . . ?
C017 C03K H03N 109.5 . . ?
H03L C03K H03M 109.5 . . ?
H03L C03K H03N 109.5 . . ?
H03M C03K H03N 109.5 . . ?
C011 C03L H03O 119.6 . . ?
C03T C03L C011 120.7(5) . . ?
C03T C03L H03O 119.6 . . ?
C03A C03M C03C 122.6(5) . . ?
C03A C03M H17 118.7 . . ?
C03C C03M H17 118.7 . . ?
C027 C03N C03F 120.7(4) . . ?
C027 C03N H03P 119.7 . . ?
C03F C03N H03P 119.7 . . ?
C020 C03O H18 109.5 . . ?
C020 C03O HN 109.5 . . ?
C020 C03O HO 109.5 . . ?
H18 C03O HN 109.5 . . ?
H18 C03O HO 109.5 . . ?
HN C03O HO 109.5 . . ?
C019 C03P Fe2 70.5(9) . . ?
C019 C03P C02O 108.9(9) . . ?
C019 C03P C04N 124.0(11) . . ?
C02O C03P Fe2 72.9(7) . . ?
C02O C03P C04N 126.8(11) . . ?
C04N C03P Fe2 127.5(11) . . ?
C039 C03Q H03Q 108.2 . . ?
C039 C03Q H03R 108.2 . . ?
C039 C03Q C043 116.5(4) . . ?
H03Q C03Q H03R 107.3 . . ?
C043 C03Q H03Q 108.2 . . ?
C043 C03Q H03R 108.2 . . ?
C03G C03R H03S 109.5 . . ?
C03G C03R H03T 109.5 . . ?
C03G C03R H03U 109.5 . . ?
H03S C03R H03T 109.5 . . ?
H03S C03R H03U 109.5 . . ?
H03T C03R H03U 109.5 . . ?
C039 C03S H03V 119.3 . . ?
C03T C03S C039 121.4(5) . . ?
C03T C03S H03V 119.3 . . ?
C03L C03T H03W 119.9 . . ?
C03S C03T C03L 120.1(5) . . ?
C03S C03T H03W 119.9 . . ?
C03H C03U H20 107.9 . . ?
C03H C03U HP 107.9 . . ?
C03H C03U C04J 117.7(5) . . ?
H20 C03U HP 107.2 . . ?
C04J C03U H20 107.9 . . ?
C04J C03U HP 107.9 . . ?
C02K C03V C02W 121.5(5) . . ?
C02K C03V H03X 119.3 . . ?
C02W C03V H03X 119.3 . . ?
C02R C03W H21 109.5 . . ?
C02R C03W HQ 109.5 . . ?
C02R C03W HR 109.5 . . ?
H21 C03W HQ 109.5 . . ?
H21 C03W HR 109.5 . . ?
HQ C03W HR 109.5 . . ?
C033 C03X H22 109.5 . . ?
C033 C03X HS 109.5 . . ?
C033 C03X HT 109.5 . . ?
H22 C03X HS 109.5 . . ?
H22 C03X HT 109.5 . . ?
HS C03X HT 109.5 . . ?
C028 C03Y H23 121.1 . . ?
C028 C03Y C048 117.9(6) . . ?
C028 C03Y C30 121.8(5) . . ?
C048 C03Y H23 121.1 . . ?
C048 C03Y C30 120.3(6) . . ?
C034 C03Z H24 108.1 . . ?
C034 C03Z HU 108.1 . . ?
H24 C03Z HU 107.3 . . ?
C04F C03Z C034 116.8(5) . . ?
C04F C03Z H24 108.1 . . ?
C04F C03Z HU 108.1 . . ?
C014 C040 H25 109.5 . . ?
C014 C040 HV 109.5 . . ?
C014 C040 HW 109.5 . . ?
H25 C040 HV 109.5 . . ?
H25 C040 HW 109.5 . . ?
HV C040 HW 109.5 . . ?
C048 C041 H041 119.0 . . ?
C04E C041 H041 119.0 . . ?
C04E C041 C048 122.1(6) . . ?
C01M C042 H04A 109.5 . . ?
C01M C042 H04B 109.5 . . ?
C01M C042 H04C 109.5 . . ?
H04A C042 H04B 109.5 . . ?
H04A C042 H04C 109.5 . . ?
H04B C042 H04C 109.5 . . ?
C03Q C043 H04D 109.5 . . ?
C03Q C043 H04E 109.5 . . ?
C03Q C043 H04F 109.5 . . ?
H04D C043 H04E 109.5 . . ?
H04D C043 H04F 109.5 . . ?
H04E C043 H04F 109.5 . . ?
C016 C044 H26 109.5 . . ?
C016 C044 HX 109.5 . . ?
C016 C044 HY 109.5 . . ?
H26 C044 HX 109.5 . . ?
H26 C044 HY 109.5 . . ?
HX C044 HY 109.5 . . ?
C03F C045 H04G 107.4 . . ?
C03F C045 H04H 107.4 . . ?
H04G C045 H04H 107.0 . . ?
C04C C045 C03F 119.5(4) . . ?
C04C C045 H04G 107.4 . . ?
C04C C045 H04H 107.4 . . ?
C02H C046 H04I 109.5 . . ?
C02H C046 H04J 109.5 . . ?
C02H C046 H04K 109.5 . . ?
H04I C046 H04J 109.5 . . ?
H04I C046 H04K 109.5 . . ?
H04J C046 H04K 109.5 . . ?
C019 C047 H27 109.5 . . ?
C019 C047 HZ 109.5 . . ?
C019 C047 H35 109.5 . . ?
H27 C047 HZ 109.5 . . ?
H27 C047 H35 109.5 . . ?
HZ C047 H35 109.5 . . ?
C03Y C048 H048 120.5 . . ?
C041 C048 C03Y 118.9(7) . . ?
C041 C048 H048 120.5 . . ?
C02P C049 H049 119.8 . . ?
C02P C049 C04B 120.4(4) . . ?
C04B C049 H049 119.8 . . ?
C01J C04A H04L 109.5 . . ?
C01J C04A H04M 109.5 . . ?
C01J C04A H04N 109.5 . . ?
H04L C04A H04M 109.5 . . ?
H04L C04A H04N 109.5 . . ?
H04M C04A H04N 109.5 . . ?
C034 C04B H28 119.3 . . ?
C049 C04B C034 121.3(5) . . ?
C049 C04B H28 119.3 . . ?
C045 C04C H04O 109.5 . . ?
C045 C04C H04P 109.5 . . ?
C045 C04C H04Q 109.5 . . ?
H04O C04C H04P 109.5 . . ?
H04O C04C H04Q 109.5 . . ?
H04P C04C H04Q 109.5 . . ?
C02U C04D H04R 107.2 . . ?
C02U C04D H04S 107.2 . . ?
C02U C04D H04T 121.7 . . ?
H04R C04D H04S 106.8 . . ?
C04P C04D C02U 120.5(5) . . ?
C04P C04D H04R 107.2 . . ?
C04P C04D H04S 107.2 . . ?
C34 C04D C02U 116.6(9) . . ?
C34 C04D H04T 121.7 . . ?
C03H C04E H29 119.2 . . ?
C041 C04E C03H 121.5(7) . . ?
C041 C04E H29 119.2 . . ?
C03Z C04F H30 109.5 . . ?
C03Z C04F H36 109.5 . . ?
C03Z C04F H37 109.5 . . ?
H30 C04F H36 109.5 . . ?
H30 C04F H37 109.5 . . ?
H36 C04F H37 109.5 . . ?
C03C C04I H31 109.1 . . ?
C03C C04I H38 109.1 . . ?
H31 C04I H38 107.8 . . ?
C04Q C04I C03C 112.6(10) . . ?
C04Q C04I H31 109.1 . . ?
C04Q C04I H38 109.1 . . ?
C03U C04J H32 109.5 . . ?
C03U C04J H39 109.5 . . ?
C03U C04J H40 109.5 . . ?
H32 C04J H39 109.5 . . ?
H32 C04J H40 109.5 . . ?
H39 C04J H40 109.5 . . ?
C03E C04K H04U 109.5 . . ?
C03E C04K H04V 109.5 . . ?
C03E C04K H04W 109.5 . . ?
H04U C04K H04V 109.5 . . ?
H04U C04K H04W 109.5 . . ?
H04V C04K H04W 109.5 . . ?
C02F C04L H04X 109.5 . . ?
C02F C04L H04Y 109.5 . . ?
C02F C04L H41 109.5 . . ?
H04X C04L H04Y 109.5 . . ?
H04X C04L H41 109.5 . . ?
H04Y C04L H41 109.5 . . ?
C03B C04M H04Z 109.5 . . ?
C03B C04M H42 109.5 . . ?
C03B C04M H43 109.5 . . ?
H04Z C04M H42 109.5 . . ?
H04Z C04M H43 109.5 . . ?
H42 C04M H43 109.5 . . ?
C03P C04N H33 109.5 . . ?
C03P C04N H44 109.5 . . ?
C03P C04N H45 109.5 . . ?
H33 C04N H44 109.5 . . ?
H33 C04N H45 109.5 . . ?
H44 C04N H45 109.5 . . ?
C02W C04O H04 109.2 . . ?
C02W C04O H46 109.2 . . ?
H04 C04O H46 107.9 . . ?
C04S C04O C02W 112.0(13) . . ?
C04S C04O H04 109.2 . . ?
C04S C04O H46 109.2 . . ?
C04D C04P H1 109.5 . . ?
C04D C04P H47 109.5 . . ?
C04D C04P H48 109.5 . . ?
H1 C04P H47 109.5 . . ?
H1 C04P H48 109.5 . . ?
H47 C04P H48 109.5 . . ?
C04I C04Q H34 109.5 . . ?
C04I C04Q H49 109.5 . . ?
C04I C04Q H50 109.5 . . ?
H34 C04Q H49 109.5 . . ?
H34 C04Q H50 109.5 . . ?
H49 C04Q H50 109.5 . . ?
C04O C04S H2 109.5 . . ?
C04O C04S H51 109.5 . . ?
C04O C04S H52 109.5 . . ?
H2 C04S H51 109.5 . . ?
H2 C04S H52 109.5 . . ?
H51 C04S H52 109.5 . . ?
C02O C39 H39A 109.5 . . ?
C02O C39 H39B 109.5 . . ?
C02O C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C1A C21 Fe2 127.7(16) . . ?
C23 C21 Fe2 72.4(11) . . ?
C23 C21 C1A 125.9(15) . . ?
C23 C21 C27 109.1(13) . . ?
C27 C21 Fe2 71.6(13) . . ?
C27 C21 C1A 124.7(16) . . ?
C21 C1A H1AA 109.5 . . ?
C21 C1A H1AB 109.5 . . ?
C21 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
C21 C23 Fe2 68.5(11) . . ?
C21 C23 C22 126.2(15) . . ?
C22 C23 Fe2 127.8(15) . . ?
C0 C23 Fe2 70.3(13) . . ?
C0 C23 C21 109.8(13) . . ?
C0 C23 C22 124.0(15) . . ?
C23 C0 Fe2 71.2(12) . . ?
C23 C0 C24 105.9(14) . . ?
C23 C0 C25 127.5(15) . . ?
C24 C0 Fe2 70.4(15) . . ?
C24 C0 C25 126.1(16) . . ?
C25 C0 Fe2 129(2) . . ?
C0 C24 Fe2 70.1(15) . . ?
C0 C24 C26 123.5(18) . . ?
C0 C24 C27 110.0(13) . . ?
C26 C24 Fe2 124(2) . . ?
C27 C24 Fe2 70.0(14) . . ?
C27 C24 C26 126.4(18) . . ?
C0 C25 H25A 109.5 . . ?
C0 C25 H25B 109.5 . . ?
C0 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 Fe2 68.7(13) . . ?
C21 C27 C24 104.9(13) . . ?
C21 C27 C28 129.9(17) . . ?
C24 C27 Fe2 70.3(14) . . ?
C24 C27 C28 125.1(18) . . ?
C28 C27 Fe2 127(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H3 C04T H53 109.5 . . ?
H3 C04T H54 109.5 . . ?
H53 C04T H54 109.5 . . ?
C29 C04T H3 109.5 . . ?
C29 C04T H53 109.5 . . ?
C29 C04T H54 109.5 . . ?
C02W C29 H29A 110.5 . . ?
C02W C29 H29B 110.5 . . ?
C04T C29 C02W 106.2(14) . . ?
C04T C29 H29A 110.5 . . ?
C04T C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
C03C C33 C32 106.8(8) . . ?
C03C C33 H33A 110.4 . . ?
C03C C33 H33B 110.4 . . ?
C32 C33 H33A 110.4 . . ?
C32 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
C03Y C30 H30A 108.0 . . ?
C03Y C30 H30B 108.0 . . ?
C31 C30 C03Y 117.2(6) . . ?
C31 C30 H30A 108.0 . . ?
C31 C30 H30B 108.0 . . ?
H30A C30 H30B 107.3 . . ?
C13 O01E Mg4 137.3(16) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1G C35 H35A 109.5 . . ?
C1G C35 H35B 109.5 . . ?
C1G C35 H35C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
C36 C37 Fe4 127.6(16) . . ?
C38 C37 Fe4 69.9(13) . . ?
C38 C37 C36 127.3(19) . . ?
C1G C37 Fe4 69.3(11) . . ?
C1G C37 C36 124.5(19) . . ?
C1G C37 C38 108.2(14) . . ?
C37 C38 Fe4 69.8(12) . . ?
C37 C38 C1B 125(2) . . ?
C1B C38 Fe4 130(2) . . ?
C1C C38 Fe4 69.2(17) . . ?
C1C C38 C37 107.6(16) . . ?
C1C C38 C1B 128(2) . . ?
C38 C1B H1BA 109.5 . . ?
C38 C1B H1BB 109.5 . . ?
C38 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C38 C1C Fe4 71.3(16) . . ?
C38 C1C C1D 124.5(19) . . ?
C38 C1C C1E 109.1(16) . . ?
C1D C1C Fe4 129(3) . . ?
C1E C1C Fe4 69.5(17) . . ?
C1E C1C C1D 126.2(19) . . ?
C1C C1D H1DA 109.5 . . ?
C1C C1D H1DB 109.5 . . ?
C1C C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C1C C1E Fe4 69.6(18) . . ?
C1C C1E C1F 128.4(18) . . ?
C1F C1E Fe4 124(2) . . ?
C1G C1E Fe4 70.1(13) . . ?
C1G C1E C1C 107.0(14) . . ?
C1G C1E C1F 124.6(18) . . ?
C1E C1F H1FA 109.5 . . ?
C1E C1F H1FB 109.5 . . ?
C1E C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
C35 C1G Fe4 125.9(15) . . ?
C37 C1G Fe4 70.6(11) . . ?
C37 C1G C35 128.1(18) . . ?
C37 C1G C1E 108.0(13) . . ?
C1E C1G Fe4 69.4(14) . . ?
C1E C1G C35 123.8(19) . . ?
C04D C34 H34A 109.5 . . ?
C04D C34 H34B 109.5 . . ?
C04D C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
Fe3 C00T C00X C017 -59.9(2) . . . . ?
Fe3 C00T C00X C01W 121.9(3) . . . . ?
Fe3 C00T C01A C013 61.1(2) . . . . ?
Fe3 C00T C01A C02E -123.3(4) . . . . ?
Fe3 C00X C017 C013 -60.9(2) . . . . ?
Fe3 C00X C017 C03K 124.5(4) . . . . ?
Fe3 C013 C017 C00X 60.5(2) . . . . ?
Fe3 C013 C017 C03K -124.9(4) . . . . ?
Fe3 C013 C01A C00T -60.7(2) . . . . ?
Fe3 C013 C01A C02E 123.7(4) . . . . ?
Fe4 C01J C01M C02F -62.4(10) . . . . ?
Fe4 C01J C01M C042 126.3(16) . . . . ?
Fe4 C01J C03E C03B 60.7(8) . . . . ?
Fe4 C01J C03E C04K -123.5(12) . . . . ?
Fe4 C01M C02F C03B -58.6(8) . . . . ?
Fe4 C01M C02F C04L 125.0(11) . . . . ?
Fe4 C02F C03B C03E -60.8(7) . . . . ?
Fe4 C02F C03B C04M 122.0(11) . . . . ?
Fe4 C13 O01E Mg4 -116(4) . . . . ?
Fe4 C03B C03E C01J -61.2(10) . . . . ?
Fe4 C03B C03E C04K 123.2(12) . . . . ?
Fe4 C37 C38 C1B 126(3) . . . . ?
Fe4 C37 C38 C1C -59(2) . . . . ?
Fe4 C37 C1G C35 -121(2) . . . . ?
Fe4 C37 C1G C1E 60(2) . . . . ?
Fe4 C38 C1C C1D 125(4) . . . . ?
Fe4 C38 C1C C1E -59(3) . . . . ?
Fe4 C1C C1E C1F 117(4) . . . . ?
Fe4 C1C C1E C1G -60(2) . . . . ?
Fe4 C1E C1G C35 120(2) . . . . ?
Fe4 C1E C1G C37 -60.3(17) . . . . ?
Fe1 C00S C00U C01F 132.1(4) . . . . ?
Fe1 C00S C00U C01I -59.1(3) . . . . ?
Fe1 C00S C01O C021 60.6(2) . . . . ?
Fe1 C00S C01O C02G -122.2(3) . . . . ?
Fe1 C00U C01I C01P 124.8(4) . . . . ?
Fe1 C00U C01I C021 -60.7(2) . . . . ?
Fe1 C01I C021 C01O -60.4(2) . . . . ?
Fe1 C01I C021 C02Q 124.3(4) . . . . ?
Fe1 C01O C021 C01I 60.4(2) . . . . ?
Fe1 C01O C021 C02Q -124.5(4) . . . . ?
Fe2 C014 C016 C02O -59.3(13) . . . . ?
Fe2 C014 C016 C044 127(2) . . . . ?
Fe2 C014 C019 C03P 59.5(14) . . . . ?
Fe2 C014 C019 C047 -121(2) . . . . ?
Fe2 C016 C02O C03P -58.4(10) . . . . ?
Fe2 C016 C02O C39 127.1(15) . . . . ?
Fe2 C019 C03P C02O 63.1(11) . . . . ?
Fe2 C019 C03P C04N -122.7(15) . . . . ?
Fe2 C02O C03P C019 -61.7(12) . . . . ?
Fe2 C02O C03P C04N 124.4(16) . . . . ?
Fe2 C21 C23 C22 122(2) . . . . ?
Fe2 C21 C23 C0 -58.2(18) . . . . ?
Fe2 C21 C27 C24 61(2) . . . . ?
Fe2 C21 C27 C28 -121(3) . . . . ?
Fe2 C23 C0 C24 -62(2) . . . . ?
Fe2 C23 C0 C25 125(3) . . . . ?
Fe2 C0 C24 C26 119(3) . . . . ?
Fe2 C0 C24 C27 -59(2) . . . . ?
Fe2 C24 C27 C21 -60.3(18) . . . . ?
Fe2 C24 C27 C28 122(3) . . . . ?
Mg2 O2 C2 Mg1 125.4(7) . . . . ?
Mg2 N3 C8 C9 5.4(5) . . . . ?
Mg2 N3 C8 C036 -172.7(3) . . . . ?
Mg2 N3 C01N C023 -88.4(3) . . . . ?
Mg2 N3 C01N C034 89.6(4) . . . . ?
Mg2 N4 C10 C9 -4.6(5) . . . . ?
Mg2 N4 C10 C01X 175.0(2) . . . . ?
Mg2 N4 C01E C018 -91.9(3) . . . . ?
Mg2 N4 C01E C01K 81.8(3) . . . . ?
Mg3 N6 C15 C16 -20.0(5) . . . . ?
Mg3 N6 C15 C02N 161.1(3) . . . . ?
Mg3 N6 C012 C011 -66.6(4) . . . . ?
Mg3 N6 C012 C039 110.5(3) . . . . ?
Mg3 N5 C01R C02U 74.2(4) . . . . ?
Mg3 N5 C01R C02Y -105.3(3) . . . . ?
Mg3 N5 C17 C029 -163.7(3) . . . . ?
Mg3 N5 C17 C16 17.2(5) . . . . ?
Mg1 N2 C7 C6 16.7(5) . . . . ?
Mg1 N2 C7 C01Y -165.0(3) . . . . ?
Mg1 N2 C028 C03H -89.9(4) . . . . ?
Mg1 N2 C028 C03Y 87.3(5) . . . . ?
Mg1 N1 C026 C02C 109.6(4) . . . . ?
Mg1 N1 C026 C03C -68.9(4) . . . . ?
Mg1 N1 C5 C6 -16.4(5) . . . . ?
Mg1 N1 C5 C02Z 162.0(3) . . . . ?
Mg4 O7 C12 Mg3 121.7(7) . . . . ?
Mg4 N7 C20 C19 -2.4(5) . . . . ?
Mg4 N7 C20 C02B 177.7(3) . . . . ?
Mg4 N7 C00Z C01S 79.9(4) . . . . ?
Mg4 N7 C00Z C03F -93.9(4) . . . . ?
Mg4 N8 C18 C19 5.7(5) . . . . ?
Mg4 N8 C18 C03J -175.9(3) . . . . ?
Mg4 N8 C01U C02W 85.1(4) . . . . ?
Mg4 N8 C01U C02X -90.3(4) . . . . ?
Mg4 O8 C13 Fe4 113(4) . . . . ?
N3 C8 C9 C10 0.0(6) . . . . ?
N3 C01N C023 C02P 178.7(3) . . . . ?
N3 C01N C023 C032 -0.3(5) . . . . ?
N3 C01N C034 C03Z 2.5(7) . . . . ?
N3 C01N C034 C04B -178.1(4) . . . . ?
N6 C15 C16 C17 -12.9(6) . . . . ?
N6 C012 C039 C03Q 3.6(5) . . . . ?
N6 C012 C039 C03S -177.0(4) . . . . ?
N7 C20 C19 C18 -0.4(6) . . . . ?
N7 C00Z C01S C010 -172.3(3) . . . . ?
N7 C00Z C01S C03I 8.0(5) . . . . ?
N7 C00Z C03F C03N 172.7(4) . . . . ?
N7 C00Z C03F C045 -5.6(7) . . . . ?
N4 C10 C9 C8 -0.5(6) . . . . ?
N4 C01E C01K C020 10.0(5) . . . . ?
N4 C01E C01K C02M -172.5(3) . . . . ?
N8 C01U C02W C03V -174.7(4) . . . . ?
N8 C01U C02W C04O 19.6(10) . . . . ?
N8 C01U C02W C29 -15.3(10) . . . . ?
N8 C01U C02X C03D 175.6(3) . . . . ?
N8 C01U C02X C03G -3.9(5) . . . . ?
N5 C01R C02U C038 -178.0(3) . . . . ?
N5 C01R C02U C04D 4.1(5) . . . . ?
N5 C01R C02Y C02H -5.2(5) . . . . ?
N5 C01R C02Y C02L 177.9(3) . . . . ?
N5 C17 C16 C15 14.6(6) . . . . ?
N2 C028 C03H C03U -2.1(6) . . . . ?
N2 C028 C03H C04E 177.3(4) . . . . ?
N2 C028 C03Y C048 -176.8(4) . . . . ?
N2 C028 C03Y C30 5.9(7) . . . . ?
N1 C026 C02C C02R 2.6(5) . . . . ?
N1 C026 C02C C02S -179.2(3) . . . . ?
N1 C026 C03C C03M 179.8(4) . . . . ?
N1 C026 C03C C04I -14.0(7) . . . . ?
N1 C026 C03C C33 9.7(8) . . . . ?
C20 N7 C00Z C01S -105.5(4) . . . . ?
C20 N7 C00Z C03F 80.8(5) . . . . ?
C20 C19 C18 N8 -1.6(6) . . . . ?
C20 C19 C18 C03J -179.9(4) . . . . ?
C8 N3 C01N C023 94.5(4) . . . . ?
C8 N3 C01N C034 -87.4(5) . . . . ?
C00S Fe1 C1 Mg1 -126.7(5) . . . . ?
C00S Fe1 C2 Mg1 111.47(11) . . . . ?
C00S C00U C01I Fe1 58.5(2) . . . . ?
C00S C00U C01I C01P -176.7(4) . . . . ?
C00S C00U C01I C021 -2.3(4) . . . . ?
C00S C01O C021 Fe1 -59.9(2) . . . . ?
C00S C01O C021 C01I 0.5(4) . . . . ?
C00S C01O C021 C02Q 175.7(3) . . . . ?
C00T Fe3 C12 Mg3 176.54(16) . . . . ?
C00T C00X C017 Fe3 60.2(2) . . . . ?
C00T C00X C017 C013 -0.7(4) . . . . ?
C00T C00X C017 C03K -175.3(3) . . . . ?
C00U Fe1 C1 Mg1 -88.91(16) . . . . ?
C00U Fe1 C2 Mg1 86.42(19) . . . . ?
C00U C00S C01O Fe1 -62.5(2) . . . . ?
C00U C00S C01O C021 -1.9(4) . . . . ?
C00U C00S C01O C02G 175.3(3) . . . . ?
C00U C01I C021 Fe1 61.5(3) . . . . ?
C00U C01I C021 C01O 1.1(4) . . . . ?
C00U C01I C021 C02Q -174.2(3) . . . . ?
C18 N8 C01U C02W -87.7(5) . . . . ?
C18 N8 C01U C02X 96.9(4) . . . . ?
C00X Fe3 C12 Mg3 144.72(11) . . . . ?
C00X C00T C01A Fe3 -60.6(2) . . . . ?
C00X C00T C01A C013 0.5(4) . . . . ?
C00X C00T C01A C02E 176.1(3) . . . . ?
C15 N6 C012 C011 108.7(4) . . . . ?
C15 N6 C012 C039 -74.2(4) . . . . ?
C00Z N7 C20 C19 -176.5(3) . . . . ?
C00Z N7 C20 C02B 3.5(5) . . . . ?
C00Z C01S C03I C030 86.6(5) . . . . ?
C00Z C03F C03N C027 -0.6(8) . . . . ?
C00Z C03F C045 C04C -178.7(6) . . . . ?
C010 C01S C03I C030 -93.1(5) . . . . ?
C010 C027 C03N C03F 1.6(8) . . . . ?
C011 C012 C039 C03Q -179.4(4) . . . . ?
C011 C012 C039 C03S 0.0(6) . . . . ?
C011 C03L C03T C03S 0.4(8) . . . . ?
C012 N6 C15 C16 164.4(4) . . . . ?
C012 N6 C15 C02N -14.5(5) . . . . ?
C012 C011 C01Q C02J -93.6(5) . . . . ?
C012 C011 C03L C03T -0.3(7) . . . . ?
C012 C039 C03Q C043 -162.5(4) . . . . ?
C012 C039 C03S C03T 0.0(7) . . . . ?
C013 Fe3 C12 Mg3 76.7(2) . . . . ?
C014 C016 C02O Fe2 56.5(15) . . . . ?
C014 C016 C02O C03P -2(2) . . . . ?
C014 C016 C02O C39 -176.4(17) . . . . ?
C014 C019 C03P Fe2 -58.2(15) . . . . ?
C014 C019 C03P C02O 5(2) . . . . ?
C014 C019 C03P C04N 179.1(17) . . . . ?
C016 C014 C019 Fe2 -65.5(15) . . . . ?
C016 C014 C019 C03P -6(2) . . . . ?
C016 C014 C019 C047 173.9(19) . . . . ?
C016 C02O C03P Fe2 59.8(12) . . . . ?
C016 C02O C03P C019 -1.9(19) . . . . ?
C016 C02O C03P C04N -175.8(16) . . . . ?
C017 Fe3 C12 Mg3 103.80(11) . . . . ?
C017 C013 C01A Fe3 59.8(2) . . . . ?
C017 C013 C01A C00T -0.9(4) . . . . ?
C017 C013 C01A C02E -176.5(3) . . . . ?
C018 C01E C01K C020 -176.4(3) . . . . ?
C018 C01E C01K C02M 1.1(5) . . . . ?
C018 C02D C02V C02M 1.7(7) . . . . ?
C019 C014 C016 Fe2 64.2(15) . . . . ?
C019 C014 C016 C02O 5(2) . . . . ?
C019 C014 C016 C044 -169(2) . . . . ?
C01A Fe3 C12 Mg3 151.6(7) . . . . ?
C01A C00T C00X Fe3 60.1(2) . . . . ?
C01A C00T C00X C017 0.2(4) . . . . ?
C01A C00T C00X C01W -178.0(3) . . . . ?
C01A C013 C017 Fe3 -59.5(2) . . . . ?
C01A C013 C017 C00X 1.0(4) . . . . ?
C01A C013 C017 C03K 175.6(3) . . . . ?
C10 N4 C01E C018 81.3(4) . . . . ?
C10 N4 C01E C01K -105.0(4) . . . . ?
C1 Fe1 C2 Mg1 -75.68(12) . . . . ?
C01E N4 C10 C9 -177.3(3) . . . . ?
C01E N4 C10 C01X 2.3(5) . . . . ?
C01E C018 C02D C02V -1.2(7) . . . . ?
C01E C018 C033 C03X 128.4(4) . . . . ?
C01E C01K C020 C03O 95.3(4) . . . . ?
C01E C01K C02M C02V -0.6(6) . . . . ?
C01F C00U C01I Fe1 -133.0(4) . . . . ?
C01F C00U C01I C01P -8.1(7) . . . . ?
C01F C00U C01I C021 166.3(4) . . . . ?
C7 N2 C028 C03H 98.2(4) . . . . ?
C7 N2 C028 C03Y -84.6(5) . . . . ?
C7 C6 C5 N1 -12.2(7) . . . . ?
C7 C6 C5 C02Z 169.3(4) . . . . ?
C01I Fe1 C1 Mg1 -114.35(10) . . . . ?
C01I Fe1 C2 Mg1 146.5(6) . . . . ?
C01J Fe4 C13 O8 48(2) . . . . ?
C01J C01M C02F Fe4 61.5(11) . . . . ?
C01J C01M C02F C03B 2.9(16) . . . . ?
C01J C01M C02F C04L -173.5(12) . . . . ?
C01K C02M C02V C02D -0.8(7) . . . . ?
C01L C00S C00U Fe1 -124.9(4) . . . . ?
C01L C00S C00U C01F 7.2(6) . . . . ?
C01L C00S C00U C01I 176.0(3) . . . . ?
C01L C00S C01O Fe1 124.1(4) . . . . ?
C01L C00S C01O C021 -175.4(3) . . . . ?
C01L C00S C01O C02G 1.9(6) . . . . ?
C01M Fe4 C13 O8 166(2) . . . . ?
C01M C01J C03E Fe4 -59.6(12) . . . . ?
C01M C01J C03E C03B 1.1(17) . . . . ?
C01M C01J C03E C04K 176.9(13) . . . . ?
C01M C02F C03B Fe4 58.6(9) . . . . ?
C01M C02F C03B C03E -2.2(14) . . . . ?
C01M C02F C03B C04M -179.4(11) . . . . ?
C01N N3 C8 C9 -177.6(3) . . . . ?
C01N N3 C8 C036 4.3(5) . . . . ?
C01N C023 C02P C049 -0.3(7) . . . . ?
C01N C023 C032 C031 -87.0(4) . . . . ?
C01N C034 C03Z C04F -147.4(5) . . . . ?
C01N C034 C04B C049 -0.7(9) . . . . ?
C01O Fe1 C1 Mg1 -177.26(15) . . . . ?
C01O Fe1 C2 Mg1 151.96(10) . . . . ?
C01O C00S C00U Fe1 61.6(2) . . . . ?
C01O C00S C00U C01F -166.3(4) . . . . ?
C01O C00S C00U C01I 2.5(4) . . . . ?
C01P C01I C021 Fe1 -123.9(4) . . . . ?
C01P C01I C021 C01O 175.7(4) . . . . ?
C01P C01I C021 C02Q 0.4(6) . . . . ?
C01Q C011 C012 N6 -3.8(5) . . . . ?
C01Q C011 C012 C039 179.2(4) . . . . ?
C01Q C011 C03L C03T -179.5(4) . . . . ?
C01R N5 C17 C029 7.3(5) . . . . ?
C01R N5 C17 C16 -171.8(4) . . . . ?
C01R C02U C038 C037 -0.2(6) . . . . ?
C01R C02U C04D C04P 177.0(5) . . . . ?
C01R C02U C04D C34 104.2(11) . . . . ?
C01S C00Z C03F C03N -0.9(7) . . . . ?
C01S C00Z C03F C045 -179.2(5) . . . . ?
C01S C010 C027 C03N -1.2(7) . . . . ?
C14 Fe4 C13 O8 -74.2(19) . . . . ?
C14 Fe4 C13 O01E 80.2(16) . . . . ?
C01U N8 C18 C19 178.0(3) . . . . ?
C01U N8 C18 C03J -3.7(5) . . . . ?
C01U C02W C03V C02K -1.1(9) . . . . ?
C01U C02W C04O C04S -159.1(13) . . . . ?
C01U C02W C29 C04T 133.2(14) . . . . ?
C01U C02X C03D C02K -0.6(6) . . . . ?
C01U C02X C03G C03R -173.7(4) . . . . ?
C01W C00X C017 Fe3 -121.6(3) . . . . ?
C01W C00X C017 C013 177.5(3) . . . . ?
C01W C00X C017 C03K 2.9(6) . . . . ?
C01X C10 C9 C8 179.9(4) . . . . ?
C17 N5 C01R C02U -96.2(4) . . . . ?
C17 N5 C01R C02Y 84.3(4) . . . . ?
C020 C01K C02M C02V 177.0(4) . . . . ?
C021 Fe1 C1 Mg1 -154.15(10) . . . . ?
C021 Fe1 C2 Mg1 -179.36(15) . . . . ?
C11 Fe3 C12 Mg3 -81.64(12) . . . . ?
C023 C01N C034 C03Z -179.5(4) . . . . ?
C023 C01N C034 C04B -0.2(7) . . . . ?
C023 C02P C049 C04B -0.5(9) . . . . ?
C024 C00T C00X Fe3 -124.7(4) . . . . ?
C024 C00T C00X C017 175.4(3) . . . . ?
C024 C00T C00X C01W -2.8(6) . . . . ?
C024 C00T C01A Fe3 124.1(4) . . . . ?
C024 C00T C01A C013 -174.8(3) . . . . ?
C024 C00T C01A C02E 0.8(6) . . . . ?
C2 Fe1 C1 Mg1 75.48(12) . . . . ?
C026 N1 C5 C6 169.2(4) . . . . ?
C026 N1 C5 C02Z -12.3(5) . . . . ?
C026 C02C C02R C03W -156.8(4) . . . . ?
C026 C02C C02S C03A -0.3(6) . . . . ?
C026 C03C C03M C03A -0.8(8) . . . . ?
C026 C03C C04I C04Q -165.4(13) . . . . ?
C026 C03C C33 C32 -99.7(9) . . . . ?
C027 C010 C01S C00Z -0.3(6) . . . . ?
C027 C010 C01S C03I 179.4(4) . . . . ?
C028 N2 C7 C6 -171.2(4) . . . . ?
C028 N2 C7 C01Y 7.1(5) . . . . ?
C028 C03H C03U C04J -75.2(6) . . . . ?
C028 C03H C04E C041 -0.4(7) . . . . ?
C028 C03Y C048 C041 -0.3(7) . . . . ?
C028 C03Y C30 C31 -135.3(6) . . . . ?
C029 C17 C16 C15 -164.6(4) . . . . ?
C02B C20 C19 C18 179.6(4) . . . . ?
C02C C026 C03C C03M 1.3(7) . . . . ?
C02C C026 C03C C04I 167.4(6) . . . . ?
C02C C026 C03C C33 -168.8(6) . . . . ?
C02C C02S C03A C03M 0.8(7) . . . . ?
C02D C018 C01E N4 173.3(3) . . . . ?
C02D C018 C01E C01K -0.2(6) . . . . ?
C02D C018 C033 C03X -52.9(6) . . . . ?
C02F Fe4 C13 O8 152.4(18) . . . . ?
C02F C03B C03E Fe4 61.9(8) . . . . ?
C02F C03B C03E C01J 0.7(14) . . . . ?
C02F C03B C03E C04K -174.9(11) . . . . ?
C02G C01O C021 Fe1 122.9(3) . . . . ?
C02G C01O C021 C01I -176.7(3) . . . . ?
C02G C01O C021 C02Q -1.5(6) . . . . ?
C02I C013 C017 Fe3 130.7(4) . . . . ?
C02I C013 C017 C00X -168.8(4) . . . . ?
C02I C013 C017 C03K 5.7(6) . . . . ?
C02I C013 C01A Fe3 -130.3(4) . . . . ?
C02I C013 C01A C00T 169.0(4) . . . . ?
C02I C013 C01A C02E -6.5(6) . . . . ?
C02L C037 C038 C02U -0.9(7) . . . . ?
C02M C01K C020 C03O -82.2(5) . . . . ?
C02N C15 C16 C17 166.1(4) . . . . ?
C02P C023 C032 C031 94.0(5) . . . . ?
C02P C049 C04B C034 1.1(10) . . . . ?
C02R C02C C02S C03A 177.8(4) . . . . ?
C02S C02C C02R C03W 25.1(6) . . . . ?
C02S C03A C03M C03C -0.2(8) . . . . ?
C5 N1 C026 C02C -76.4(5) . . . . ?
C5 N1 C026 C03C 105.0(4) . . . . ?
C5 C6 C7 N2 12.1(7) . . . . ?
C5 C6 C7 C01Y -166.2(4) . . . . ?
C02U C01R C02Y C02H 175.3(4) . . . . ?
C02U C01R C02Y C02L -1.5(5) . . . . ?
C02W C01U C02X C03D 0.3(6) . . . . ?
C02W C01U C02X C03G -179.3(4) . . . . ?
C02X C01U C02W C03V 0.6(7) . . . . ?
C02X C01U C02W C04O -165.1(8) . . . . ?
C02X C01U C02W C29 160.0(8) . . . . ?
C02Y C01R C02U C038 1.5(6) . . . . ?
C02Y C01R C02U C04D -176.4(4) . . . . ?
C02Y C02L C037 C038 0.8(7) . . . . ?
C032 C023 C02P C049 178.7(5) . . . . ?
C033 C018 C01E N4 -8.0(6) . . . . ?
C033 C018 C01E C01K 178.5(4) . . . . ?
C033 C018 C02D C02V -180.0(4) . . . . ?
C034 C01N C023 C02P 0.7(6) . . . . ?
C034 C01N C023 C032 -178.4(4) . . . . ?
C036 C8 C9 C10 178.1(4) . . . . ?
C037 C02L C02Y C01R 0.4(6) . . . . ?
C037 C02L C02Y C02H -176.4(4) . . . . ?
C038 C02U C04D C04P -0.8(8) . . . . ?
C038 C02U C04D C34 -73.6(11) . . . . ?
C039 C03S C03T C03L -0.3(8) . . . . ?
C03B Fe4 C13 O8 115.9(19) . . . . ?
C03C C026 C02C C02R -178.9(4) . . . . ?
C03C C026 C02C C02S -0.7(6) . . . . ?
C03D C02K C03V C02W 0.8(9) . . . . ?
C03D C02X C03G C03R 6.8(7) . . . . ?
C03E Fe4 C13 O8 74.7(19) . . . . ?
C03E C01J C01M Fe4 59.9(11) . . . . ?
C03E C01J C01M C02F -2.5(18) . . . . ?
C03E C01J C01M C042 -173.7(14) . . . . ?
C03F C00Z C01S C010 1.3(6) . . . . ?
C03F C00Z C01S C03I -178.4(4) . . . . ?
C03G C02X C03D C02K 178.9(4) . . . . ?
C03H C028 C03Y C048 0.3(7) . . . . ?
C03H C028 C03Y C30 -177.1(4) . . . . ?
C03L C011 C012 N6 177.2(4) . . . . ?
C03L C011 C012 C039 0.1(6) . . . . ?
C03L C011 C01Q C02J 85.5(5) . . . . ?
C03M C03C C04I C04Q -1.4(19) . . . . ?
C03M C03C C33 C32 89.9(11) . . . . ?
C03N C03F C045 C04C 3.0(9) . . . . ?
C03Q C039 C03S C03T 179.4(4) . . . . ?
C03S C039 C03Q C043 18.2(6) . . . . ?
C03U C03H C04E C041 179.1(5) . . . . ?
C03V C02K C03D C02X 0.1(8) . . . . ?
C03V C02W C04O C04S 35.6(18) . . . . ?
C03V C02W C29 C04T -67.0(17) . . . . ?
C03Y C028 C03H C03U -179.4(4) . . . . ?
C03Y C028 C03H C04E 0.1(6) . . . . ?
C03Z C034 C04B C049 178.7(6) . . . . ?
C040 C014 C016 Fe2 -124(2) . . . . ?
C040 C014 C016 C02O 176.7(19) . . . . ?
C040 C014 C016 C044 3(3) . . . . ?
C040 C014 C019 Fe2 124(3) . . . . ?
C040 C014 C019 C03P -177(2) . . . . ?
C040 C014 C019 C047 3(4) . . . . ?
C042 C01M C02F Fe4 -126.8(15) . . . . ?
C042 C01M C02F C03B 174.6(12) . . . . ?
C042 C01M C02F C04L -2(2) . . . . ?
C044 C016 C02O Fe2 -130(2) . . . . ?
C044 C016 C02O C03P 172.1(19) . . . . ?
C044 C016 C02O C39 -2(3) . . . . ?
C045 C03F C03N C027 177.7(5) . . . . ?
C046 C02H C02Y C01R 155.6(4) . . . . ?
C046 C02H C02Y C02L -27.6(6) . . . . ?
C047 C019 C03P Fe2 122(2) . . . . ?
C047 C019 C03P C02O -175.0(18) . . . . ?
C047 C019 C03P C04N -1(3) . . . . ?
C048 C03Y C30 C31 47.4(8) . . . . ?
C048 C041 C04E C03H 0.3(9) . . . . ?
C04A C01J C01M Fe4 -121.0(17) . . . . ?
C04A C01J C01M C02F 176.6(15) . . . . ?
C04A C01J C01M C042 5(3) . . . . ?
C04A C01J C03E Fe4 121.3(18) . . . . ?
C04A C01J C03E C03B -177.9(16) . . . . ?
C04A C01J C03E C04K -2(2) . . . . ?
C04B C034 C03Z C04F 33.3(8) . . . . ?
C04D C02U C038 C037 177.6(4) . . . . ?
C04E C03H C03U C04J 105.4(6) . . . . ?
C04E C041 C048 C03Y 0.0(8) . . . . ?
C04I C03C C03M C03A -163.8(9) . . . . ?
C04L C02F C03B Fe4 -125.0(11) . . . . ?
C04L C02F C03B C03E 174.2(10) . . . . ?
C04L C02F C03B C04M -3.0(17) . . . . ?
C04M C03B C03E Fe4 -120.9(10) . . . . ?
C04M C03B C03E C01J 177.9(12) . . . . ?
C04M C03B C03E C04K 2.3(18) . . . . ?
C04O C02W C03V C02K 164.2(9) . . . . ?
C39 C02O C03P Fe2 -125.7(14) . . . . ?
C39 C02O C03P C019 172.6(15) . . . . ?
C39 C02O C03P C04N -1(2) . . . . ?
C21 C23 C0 Fe2 57.1(16) . . . . ?
C21 C23 C0 C24 -5(3) . . . . ?
C21 C23 C0 C25 -178(3) . . . . ?
C1A C21 C23 Fe2 -124(2) . . . . ?
C1A C21 C23 C22 -2(4) . . . . ?
C1A C21 C23 C0 178(2) . . . . ?
C1A C21 C27 Fe2 124(2) . . . . ?
C1A C21 C27 C24 -175(2) . . . . ?
C1A C21 C27 C28 2(5) . . . . ?
C22 C23 C0 Fe2 -123(2) . . . . ?
C22 C23 C0 C24 175(2) . . . . ?
C22 C23 C0 C25 2(4) . . . . ?
C23 C21 C27 Fe2 -63.1(16) . . . . ?
C23 C21 C27 C24 -2(3) . . . . ?
C23 C21 C27 C28 176(3) . . . . ?
C23 C0 C24 Fe2 62.8(19) . . . . ?
C23 C0 C24 C26 -179(3) . . . . ?
C23 C0 C24 C27 4(4) . . . . ?
C0 C24 C27 Fe2 59(2) . . . . ?
C0 C24 C27 C21 -2(4) . . . . ?
C0 C24 C27 C28 -179(3) . . . . ?
C25 C0 C24 Fe2 -125(3) . . . . ?
C25 C0 C24 C26 -6(5) . . . . ?
C25 C0 C24 C27 177(3) . . . . ?
C26 C24 C27 Fe2 -118(3) . . . . ?
C26 C24 C27 C21 -179(3) . . . . ?
C26 C24 C27 C28 4(5) . . . . ?
C27 C21 C23 Fe2 62.6(18) . . . . ?
C27 C21 C23 C22 -176(2) . . . . ?
C27 C21 C23 C0 4(3) . . . . ?
C29 C02W C03V C02K -161.7(8) . . . . ?
C33 C03C C03M C03A 170.7(6) . . . . ?
C30 C03Y C048 C041 177.1(5) . . . . ?
C36 C37 C38 Fe4 -123(2) . . . . ?
C36 C37 C38 C1B 3(4) . . . . ?
C36 C37 C38 C1C 178(3) . . . . ?
C36 C37 C1G Fe4 122(2) . . . . ?
C36 C37 C1G C35 1(4) . . . . ?
C36 C37 C1G C1E -178(2) . . . . ?
C37 Fe4 C13 O01E -103.7(18) . . . . ?
C37 C38 C1C Fe4 59(2) . . . . ?
C37 C38 C1C C1D -175(3) . . . . ?
C37 C38 C1C C1E 0(4) . . . . ?
C38 Fe4 C13 O01E -142.7(18) . . . . ?
C38 C37 C1G Fe4 -59.3(17) . . . . ?
C38 C37 C1G C35 180(2) . . . . ?
C38 C37 C1G C1E 0(3) . . . . ?
C38 C1C C1E Fe4 61(3) . . . . ?
C38 C1C C1E C1F 178(3) . . . . ?
C38 C1C C1E C1G 0(4) . . . . ?
C1B C38 C1C Fe4 -125(3) . . . . ?
C1B C38 C1C C1D 0(6) . . . . ?
C1B C38 C1C C1E 175(3) . . . . ?
C1C Fe4 C13 O01E -161(2) . . . . ?
C1C C1E C1G Fe4 60(3) . . . . ?
C1C C1E C1G C35 -180(3) . . . . ?
C1C C1E C1G C37 0(4) . . . . ?
C1D C1C C1E Fe4 -125(4) . . . . ?
C1D C1C C1E C1F -7(6) . . . . ?
C1D C1C C1E C1G 175(4) . . . . ?
C1E Fe4 C13 O01E -51(3) . . . . ?
C1F C1E C1G Fe4 -118(3) . . . . ?
C1F C1E C1G C35 2(5) . . . . ?
C1F C1E C1G C37 -178(3) . . . . ?
C1G Fe4 C13 O01E -65.9(19) . . . . ?
C1G C37 C38 Fe4 59.0(16) . . . . ?
C1G C37 C38 C1B -175(2) . . . . ?
C1G C37 C38 C1C 0(3) . . . . ?

_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 1.661
_oxdiff_exptl_absorpt_empirical_full_min 0.675
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
