# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_mh_341_meoxcufe1
_database_code_depnum_ccdc_archive 'CCDC 2391634'
loop_
_audit_author_name
_audit_author_address
'Matthias Huber'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-10-17 deposited with the CCDC.	2025-02-23 downloaded from the CCDC.
;
_audit_creation_date             2024-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
''
corinna.hess@ur.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C77 H73 Cu F3 Fe N8 O8 P2 S, 3[C4H8O]'
_chemical_formula_sum            'C77 H73 Cu F3 Fe N8 O8 P2 S'
_chemical_formula_weight         1508.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         C89H95CuF3FeN8O11P2S
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   11.2420(2)
_cell_length_b                   18.8746(3)
_cell_length_c                   20.4850(2)
_cell_angle_alpha                89.5000(10)
_cell_angle_beta                 76.0950(10)
_cell_angle_gamma                81.2580(10)
_cell_volume                     4168.53(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    114697
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.9750
_cell_measurement_theta_min      2.2550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.806
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
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 green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1566
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 12 0 0.0162
0 -12 0 0.0114
0 5 -12 0.0656
7 0 4 0.0374
0 0 13 0.0496
-7 0 -4 0.0153

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method THF/pentane
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.028
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
0.1265 12.1346 0.0619 0.9421 -0.3317 -0.0494
0.0508 -12.0901 -0.0124 -0.9407 0.3311 0.0737
-0.0911 5.1930 -11.8435 0.0798 -0.9961 0.0381
7.2340 0.3103 3.6637 -0.0156 0.1354 0.9907
-0.0124 -0.3097 12.9019 0.3308 0.9397 -0.0866
-7.2359 -0.3268 -3.6273 0.0154 -0.1323 -0.9911

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            280021
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.547
_diffrn_reflns_theta_min         2.223
_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 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     81.00 106.00   0.50    0.50    --   62.92-149.00-134.00   50
  2  ω     41.00  66.00   0.50    0.50    --   62.92-124.00  29.00   50
  3  ω     32.00  67.00   0.50    0.50    --   62.92-149.00-134.00   70
  4  ω   -101.00 -71.00   0.50    0.50    --  -63.82-149.00-134.00   60
  5  ω    -58.00 -24.00   0.50    0.50    --  -63.82 124.00 108.00   68
  6  ω    -90.00 -65.00   0.50    0.50    --  -63.82 149.00 -87.00   50
  7  ω   -100.00 -75.00   0.50    0.50    --  -73.68 149.00 -87.00   50
  8  ω    -98.00 -71.00   0.50    0.50    --  -73.68 124.00 108.00   54
  9  ω   -109.00 -84.00   0.50    0.50    --  -73.68-149.00-134.00   50
 10  ω     54.00  79.00   0.50    0.50    --   75.56-149.00-134.00   50
 11  ω     44.00  69.00   0.50    0.50    --   75.56-124.00  29.00   50
 12  ω     87.00 112.00   0.50    0.50    --   75.56 149.00 -87.00   50
 13  ω     54.00  79.00   0.50    0.50    --   75.87-149.00-134.00   50
 14  ω     65.00  90.00   0.50    0.50    --   75.87 149.00 -87.00   50
 15  ω   -103.00 -78.00   0.50    0.50    --  -76.65 149.00 -87.00   50
 16  ω   -110.00 -85.00   0.50    0.50    --  -76.65-149.00-134.00   50
 17  ω    -73.00 -47.00   0.50    0.50    --  -76.65 124.00 108.00   52
 18  ω     -3.00  22.00   0.50    0.50    --    6.00  97.00  20.12   50
 19  ω    -47.00 -22.00   0.50    0.50    --  -10.00 141.00 109.21   50
 20  ω    -46.00 -21.00   0.50    0.50    --  -10.00 138.00-165.06   50
 21  ω      7.00  32.00   0.50    0.50    --   14.00  93.00-166.22   50
 22  ω     16.00  41.00   0.50    0.50    --   18.00  85.00  93.34   50
 23  ω    -42.00 -15.00   0.50    0.50    --  -18.00 120.00 -10.72   54
 24  ω     17.00  42.00   0.50    0.50    --   22.00  90.00 -50.23   50
 25  ω     17.00  42.00   0.50    0.50    --   22.00  90.00-113.32   50
 26  ω     17.00  42.00   0.50    0.50    --   22.00  90.00 -41.57   50
 27  ω     17.00  42.00   0.50    0.50    --   22.00  90.00  23.39   50
 28  ω     17.00  42.00   0.50    0.50    --   22.00  90.00 146.55   50
 29  ω     17.00  42.00   0.50    0.50    --   22.00  90.00 115.86   50
 30  ω     17.00  42.00   0.50    0.50    --   22.00  90.00-144.60   50
 31  ω     33.00  58.00   0.50    0.50    --   26.00  70.00 102.80   50
 32  ω     31.00  56.00   0.50    0.50    --   26.00  75.00  -3.45   50
 33  ω     31.00  56.00   0.50    0.50    --   26.00  74.00 136.95   50
 34  ω     29.00  54.00   0.50    0.50    --   26.00  77.00 167.38   50
 35  ω     29.00  54.00   0.50    0.50    --   26.00  77.00 -40.55   50
 36  ω     33.00  58.00   0.50    0.50    --   26.00  70.00  29.06   50
 37  ω     34.00  59.00   0.50    0.50    --   30.00  76.00-164.32   50
 38  ω     35.00  60.00   0.50    0.50    --   30.00  75.00 -68.20   50
 39  ω     33.00  58.00   0.50    0.50    --   30.00  77.00-138.14   50
 40  ω    -61.00 -35.00   0.50    0.50    --  -30.00 -73.00-107.84   52
 41  ω     35.00  60.00   0.50    0.50    --   30.00  75.00-104.73   50
 42  ω    -65.00 -39.00   0.50    0.50    --  -34.00 -77.00 -60.20   52
 43  ω    -66.00 -41.00   0.50    0.50    --  -34.00 -69.00 107.61   50
 44  ω     39.00  64.00   0.50    0.50    --   34.00  74.00-157.96   50
 45  ω     42.00  67.00   0.50    0.50    --   34.00  66.00   5.75   50
 46  ω     37.00  62.00   0.50    0.50    --   34.00  77.00-136.64   50
 47  ω     38.00  63.00   0.50    0.50    --   34.00  76.00 -94.38   50
 48  ω     44.00  69.00   0.50    0.50    --   38.00  72.00-109.53   50
 49  ω    -70.00 -44.00   0.50    0.50    --  -38.00 -76.00 118.90   52
 50  ω     43.00  68.00   0.50    0.50    --   38.00  75.00  89.69   50
 51  ω     41.00  66.00   0.50    0.50    --   38.00  77.00  30.32   50
 52  ω     41.00  66.00   0.50    0.50    --   38.00  77.00 -79.10   50
 53  ω     43.00  68.00   0.50    0.50    --   38.00  75.00  49.81   50
 54  ω     45.00  70.00   0.50    0.50    --   38.00  71.00 -49.48   50
 55  ω     48.00  73.00   0.50    0.50    --   38.00  60.00  10.01   50
 56  ω    -68.00 -42.00   0.50    0.50    --  -38.00 -77.00 151.95   52
 57  ω     41.00  66.00   0.50    0.50    --   38.00  77.00 109.79   50
 58  ω     49.00  74.00   0.50    0.50    --   42.00  71.00  67.23   50
 59  ω     50.00  75.00   0.50    0.50    --   42.00  69.00 -39.85   50
 60  ω     49.00  74.00   0.50    0.50    --   42.00  71.00-143.58   50
 61  ω     50.00  75.00   0.50    0.50    --   42.00  69.00 -86.55   50
 62  ω    -82.00 -56.00   0.50    0.50    --  -42.00 -65.00 107.40   52
 63  ω     51.00  76.00   0.50    0.50    --   42.00  63.00 169.55   50
 64  ω    -75.00 -50.00   0.50    0.50    --  -42.00 -65.00 119.39   50
 65  ω     48.00  73.00   0.50    0.50    --   42.00  72.00-100.31   50
 66  ω     51.00  76.00   0.50    0.50    --   42.00  62.00 -14.29   50
 67  ω     47.00  72.00   0.50    0.50    --   42.00  74.00   8.87   50
 68  ω     49.00  74.00   0.50    0.50    --   42.00  70.00-158.54   50
 69  ω    -72.00 -47.00   0.50    0.50    --  -42.00 -73.00 -12.17   50
 70  ω     52.00  77.00   0.50    0.50    --   46.00  72.00   7.12   50
 71  ω     53.00  78.00   0.50    0.50    --   46.00  71.00-106.95   50
 72  ω     53.00  78.00   0.50    0.50    --   46.00  71.00  33.34   50
 73  ω     54.00  79.00   0.50    0.50    --   46.00  67.00 -36.24   50
 74  ω     53.00  78.00   0.50    0.50    --   46.00  70.00 -87.55   50
 75  ω     53.00  78.00   0.50    0.50    --   46.00  71.00-121.41   50
 76  ω     53.00  78.00   0.50    0.50    --   46.00  70.00  54.93   50
 77  ω     53.00  78.00   0.50    0.50    --   46.00  70.00  69.01   50
 78  ω     53.00  78.00   0.50    0.50    --   46.00  71.00-139.22   50
 79  ω     54.00  79.00   0.50    0.50    --   46.00  67.00 -57.18   50
 80  ω     53.00  78.00   0.50    0.50    --   46.00  70.00  46.34   50
 81  ω     57.00  82.00   0.50    0.50    --   50.00  70.00-169.11   50
 82  ω     58.00  83.00   0.50    0.50    --   50.00  69.00  69.87   50
 83  ω     57.00  82.00   0.50    0.50    --   50.00  71.00  93.59   50
 84  ω     57.00  82.00   0.50    0.50    --   50.00  70.00-152.09   50
 85  ω     57.00  82.00   0.50    0.50    --   50.00  71.00 105.75   50
 86  ω     60.00  85.00   0.50    0.50    --   50.00  60.00 160.59   50
 87  ω     58.00  83.00   0.50    0.50    --   50.00  69.00  57.24   50
 88  ω     57.00  82.00   0.50    0.50    --   50.00  70.00-122.46   50
 89  ω    -83.00 -57.00   0.50    0.50    --  -50.00 -70.00  54.75   52
 90  ω     57.00  82.00   0.50    0.50    --   50.00  71.00  -6.34   50
 91  ω     57.00  82.00   0.50    0.50    --   50.00  70.00  11.07   50
 92  ω     58.00  83.00   0.50    0.50    --   50.00  67.00 -70.65   50
 93  ω     62.00  87.00   0.50    0.50    --   54.00  69.00  77.49   50
 94  ω     61.00  86.00   0.50    0.50    --   54.00  70.00-136.51   50
 95  ω     61.00  86.00   0.50    0.50    --   54.00  70.00-169.52   50
 96  ω     61.00  86.00   0.50    0.50    --   54.00  71.00 109.83   50
 97  ω     61.00  86.00   0.50    0.50    --   54.00  70.00  -3.69   50
 98  ω     60.00  85.00   0.50    0.50    --   54.00  72.00 118.30   50
 99  ω     64.00  89.00   0.50    0.50    --   54.00  59.00 -27.49   50
100  ω    -86.00 -61.00   0.50    0.50    --  -54.00 -69.00-131.37   50
101  ω     63.00  88.00   0.50    0.50    --   54.00  63.00  78.40   50
102  ω     59.00  84.00   0.50    0.50    --   54.00  74.00 146.36   50
103  ω     64.00  89.00   0.50    0.50    --   54.00  60.00 -21.08   50
104  ω     62.00  87.00   0.50    0.50    --   54.00  68.00 178.70   50
105  ω     61.00  86.00   0.50    0.50    --   54.00  70.00  14.02   50
106  ω     61.00  86.00   0.50    0.50    --   54.00  70.00-115.68   50
107  ω     61.00  86.00   0.50    0.50    --   54.00  70.00-144.81   50
108  ω     63.00  96.00   0.50    0.50    --   54.00  61.00 -33.99   66
109  ω     63.00  88.00   0.50    0.50    --   54.00  61.00 -47.55   50
110  ω     65.00  90.00   0.50    0.50    --   58.00  70.00-116.19   50
111  ω     64.00  89.00   0.50    0.50    --   58.00  72.00 -33.17   50
112  ω     66.00  91.00   0.50    0.50    --   58.00  69.00  36.26   50
113  ω     67.00  92.00   0.50    0.50    --   58.00  62.00  67.13   50
114  ω     67.00  93.00   0.50    0.50    --   58.00  62.00 176.05   52
115  ω     65.00  90.00   0.50    0.50    --   58.00  70.00  93.86   50
116  ω     65.00  90.00   0.50    0.50    --   58.00  70.00-134.72   50
117  ω     64.00  89.00   0.50    0.50    --   58.00  72.00 122.07   50
118  ω     66.00  91.00   0.50    0.50    --   58.00  68.00 -88.07   50
119  ω     69.00  94.00   0.50    0.50    --   62.00  70.00   5.39   50
120  ω     71.00  96.00   0.50    0.50    --   62.00  62.00  51.19   50
121  ω   -103.00 -72.00   0.50    0.50    --  -62.00 -58.00-172.39   62
122  ω     70.00  95.00   0.50    0.50    --   62.00  69.00  74.86   50
123  ω     69.00  94.00   0.50    0.50    --   62.00  71.00  95.79   50
124  ω     69.00  94.00   0.50    0.50    --   62.00  71.00 -12.14   50
125  ω     69.00  94.00   0.50    0.50    --   62.00  71.00-172.65   50
126  ω    -97.00 -71.00   0.50    0.50    --  -62.00 -62.00  18.65   52
127  ω     70.00  95.00   0.50    0.50    --   62.00  69.00  70.27   50
128  ω     69.00  96.00   0.50    0.50    --   62.00  72.00 -32.16   54
129  ω    -98.00 -72.00   0.50    0.50    --  -62.00 -62.00 -86.86   52
130  ω     69.00  94.00   0.50    0.50    --   62.00  70.00 -81.76   50
131  ω     69.00  94.00   0.50    0.50    --   62.00  70.00 -90.60   50
132  ω     69.00  94.00   0.50    0.50    --   62.00  70.00  80.09   50
133  ω     69.00  94.00   0.50    0.50    --   62.00  70.00  90.99   50
134  ω     25.00  50.00   0.50    0.50    --   62.92 -95.00-150.00   50
135  ω     26.00  90.00   0.50    0.50    --   62.92   0.00 -60.00  128
136  ω     70.00  99.00   0.50    0.50    --   62.92   0.00-180.00   58
137  ω     31.00  58.00   0.50    0.50    --   62.92   0.00-180.00   54
138  ω     29.00  60.00   0.50    0.50    --   62.92 -95.00-120.00   62
139  ω     26.00  57.00   0.50    0.50    --   62.92 -95.00 -90.00   62
140  ω     26.00  93.00   0.50    0.50    --   62.92   0.00 120.00  134
141  ω     23.00  74.00   0.50    0.50    --   62.92-125.00 120.00  102
142  ω    -68.00 -23.00   0.50    0.50    --  -63.82 125.00  60.00   90
143  ω    -80.00 -35.00   0.50    0.50    --  -63.82 125.00 -30.00   90
144  ω    -93.00 -63.00   0.50    0.50    --  -63.82   0.00  30.00   60
145  ω    -90.00 -37.00   0.50    0.50    --  -63.82 125.00   0.00  106
146  ω    -57.00 -26.00   0.50    0.50    --  -63.82   0.00  30.00   62
147  ω   -101.00 -75.00   0.50    0.50    --  -66.00 -60.00 -73.57   52
148  ω   -100.00 -75.00   0.50    0.50    --  -66.00 -60.00 -80.16   50
149  ω   -101.00 -75.00   0.50    0.50    --  -66.00 -68.00 131.20   52
150  ω     71.00  96.00   0.50    0.50    --   66.00  74.00-161.72   50
151  ω     59.00  85.00   0.50    0.50    --   69.24  23.00 -40.93   52
152  ω     89.00 114.00   0.50    0.50    --   69.24  23.00 -40.93   50
153  ω   -102.00 -76.00   0.50    0.50    --  -70.00 -74.00-105.43   52
154  ω     75.00 101.00   0.50    0.50    --   70.00  74.00-131.29   52
155  ω   -101.00 -75.00   0.50    0.50    --  -70.00 -73.00 176.74   52
156  ω   -101.00 -75.00   0.50    0.50    --  -70.00 -74.00  95.36   52
157  ω   -103.00 -77.00   0.50    0.50    --  -70.00 -71.00  47.78   52
158  ω   -101.00 -76.00   0.50    0.50    --  -70.00 -72.00  38.28   50
159  ω   -104.00 -78.00   0.50    0.50    --  -70.00 -72.00 -70.61   52
160  ω     74.00  99.00   0.50    0.50    --   70.00  76.00 117.49   50
161  ω     75.00 100.00   0.50    0.50    --   70.00  74.00-142.08   50
162  ω   -116.00 -88.00   0.50    0.50    --  -70.24 -26.00-118.78   56
163  ω    -59.00 -32.00   0.50    0.50    --  -73.68 125.00 150.00   54
164  ω   -100.00 -65.00   0.50    0.50    --  -73.68 125.00 150.00   70
165  ω    -99.00 -33.00   0.50    0.50    --  -73.68 125.00 -90.00  132
166  ω    -63.00 -37.00   0.50    0.50    --  -73.68 125.00-120.00   52
167  ω   -100.00 -69.00   0.50    0.50    --  -73.68 125.00-120.00   62
168  ω   -110.00 -82.00   0.50    0.50    --  -74.00 -65.00  24.41   56
169  ω   -107.00 -79.00   0.50    0.50    --  -74.00 -74.00 168.10   56
170  ω   -105.00 -79.00   0.50    0.50    --  -74.00 -73.00 -76.19   52
171  ω   -108.00 -79.00   0.50    0.50    --  -74.00 -74.00   1.05   58
172  ω   -108.00 -82.00   0.50    0.50    --  -74.00 -66.00  66.21   52
173  ω   -120.00 -86.00   0.50    0.50    --  -74.00 -42.00 -69.32   68
174  ω     53.00  83.00   0.50    0.50    --   75.56 -95.00 120.00   60
175  ω     44.00  69.00   0.50    0.50    --   75.87-124.00  29.00   50
176  ω   -105.00 -79.00   0.50    0.50    --  -78.00 -80.00-109.23   52
177  ω   -109.00 -79.00   0.50    0.50    --  -78.00 -80.00 -29.42   60
178  ω    -77.00 -50.00   0.50    0.50    --  -78.25 131.00  39.63   54
179  ω   -108.00 -82.00   0.50    0.50    --  -78.25 -87.00 -67.65   52
180  ω   -108.00 -82.00   0.50    0.50    --  -78.25 -76.00 -52.91   52
181  ω   -106.00 -80.00   0.50    0.50    --  -78.25 -80.00  -1.03   52
182  ω   -110.00 -81.00   0.50    0.50    --  -78.25 -77.00 160.96   58
183  ω   -107.00 -82.00   0.50    0.50    --  -78.25 -76.00   0.95   50
184  ω   -106.00 -81.00   0.50    0.50    --  -78.25 -78.00 -39.57   50
185  ω   -109.00 -83.00   0.50    0.50    --  -78.25 132.00  49.95   52
186  ω   -109.00 -83.00   0.50    0.50    --  -78.25 -75.00  13.49   52
187  ω    -63.00 -38.00   0.50    0.50    --  -78.25  60.00  80.90   50
188  ω    -64.00 -39.00   0.50    0.50    --  -78.25  58.00-131.41   50
189  ω    -65.00 -39.00   0.50    0.50    --  -78.25  62.00 -89.87   52
190  ω   -100.00 -43.00   0.50    0.50    --  -78.25 123.00 126.50  114
191  ω   -105.00 -79.00   0.50    0.50    --  -78.25 -83.00 -85.37   52
192  ω   -105.00 -80.00   0.50    0.50    --  -78.25 -80.00 -71.76   50
193  ω   -109.00 -83.00   0.50    0.50    --  -78.25 -78.00  57.50   52
194  ω   -110.00 -81.00   0.50    0.50    --  -78.25 -78.00 169.01   58
195  ω    -73.00 -45.00   0.50    0.50    --  -78.25 130.00  76.52   56
196  ω   -109.00 -77.00   0.50    0.50    --  -78.25 130.00  76.52   64
197  ω    -72.00 -39.00   0.50    0.50    --  -78.25 112.00 109.71   66
198  ω    -66.00 -40.00   0.50    0.50    --  -78.25 102.00 112.29   52
199  ω   -105.00 -79.00   0.50    0.50    --  -78.25 -91.00  47.03   52
200  ω   -106.00 -80.00   0.50    0.50    --  -78.25 -83.00  74.25   52
201  ω   -107.00 -81.00   0.50    0.50    --  -78.25 -77.00  82.06   52
202  ω   -106.00 -80.00   0.50    0.50    --  -78.25 -79.00 -15.31   52
203  ω   -105.00 -79.00   0.50    0.50    --  -78.25 -85.00-112.83   52
204  ω    -67.00 -41.00   0.50    0.50    --  -78.25  62.00-148.06   52
205  ω   -107.00 -81.00   0.50    0.50    --  -78.25 -78.00  94.49   52
206  ω   -112.00 -86.00   0.50    0.50    --  -78.25 -67.00  11.67   52
207  ω   -106.00 -80.00   0.50    0.50    --  -78.25 -80.00-154.46   52
208  ω   -110.00 -81.00   0.50    0.50    --  -78.25 -78.00 154.55   58
209  ω   -113.00 -83.00   0.50    0.50    --  -78.25 -75.00  73.89   60
210  ω   -110.00 -80.00   0.50    0.50    --  -78.25 -80.00 -18.93   60
211  ω   -109.00 -80.00   0.50    0.50    --  -78.25 -79.00-177.40   58
212  ω   -105.00 -80.00   0.50    0.50    --  -78.25 -82.00  77.64   50
213  ω   -113.00 -79.00   0.50    0.50    --  -78.25 -82.00-132.67   68
214  ω   -104.00 -79.00   0.50    0.50    --  -78.25 -85.00-161.27   50
215  ω   -106.00 -81.00   0.50    0.50    --  -78.25 -85.00  72.53   50
216  ω    -64.00 -38.00   0.50    0.50    --  -78.25 138.00 131.75   52
217  ω   -105.00 -79.00   0.50    0.50    --  -78.25 -82.00 128.61   52
218  ω   -105.00 -79.00   0.50    0.50    --  -78.25 -82.00 116.34   52
219  ω   -105.00 -79.00   0.50    0.50    --  -78.25 -91.00 -84.85   52
220  ω   -114.00 -87.00   0.50    0.50    --  -78.25 138.00 131.75   54
221  ω    -68.00 -42.00   0.50    0.50    --  -78.25 116.00  -4.30   52
222  ω   -105.00 -80.00   0.50    0.50    --  -78.25 -88.00  48.14   50
223  ω    -97.00 -63.00   0.50    0.50    --  -78.25 114.00  33.57   68
224  ω   -106.00 -80.00   0.50    0.50    --  -78.25 -83.00 152.97   52
225  ω   -105.00 -79.00   0.50    0.50    --  -78.25 -87.00 115.78   52
226  ω   -104.00 -79.00   0.50    0.50    --  -78.25 -84.00 140.05   50
227  ω   -105.00 -80.00   0.50    0.50    --  -78.25 -82.00 144.13   50
228  ω   -117.00 -91.00   0.50    0.50    --  -78.25 -58.00-137.22   52
229  ω   -110.00 -82.00   0.50    0.50    --  -78.25 -78.00 -45.62   56
230  ω    -79.00 -37.00   0.50    0.50    --  -78.25 118.00   8.27   84
231  ω   -108.00 -79.00   0.50    0.50    --  -78.25 -81.00 -56.16   58
232  ω   -104.00 -79.00   0.50    0.50    --  -78.25 -82.00-143.79   50
233  ω   -106.00 -80.00   0.50    0.50    --  -78.25 -79.00  48.84   52
234  ω    -66.00 -41.00   0.50    0.50    --  -78.25 101.00  86.30   50
235  ω    -69.00 -37.00   0.50    0.50    --  -78.25 132.00  49.95   64
236  ω   -104.00 -79.00   0.50    0.50    --  -78.25 -81.00  41.76   50
237  ω     51.00 117.00   0.50    0.50    --   79.75  13.00-110.05  132
238  ω     48.00 101.00   0.50    0.50    --   79.75-122.00  52.15  106
239  ω     51.00  80.00   0.50    0.50    --   79.75  -4.00-172.82   58
240  ω     75.00 103.00   0.50    0.50    --   79.75-126.00 -63.93   56
241  ω     50.00 112.00   0.50    0.50    --   79.75-133.00 -82.43  124
242  ω     81.00 116.00   0.50    0.50    --   79.75  15.00 125.32   70
243  ω     38.00  69.00   0.50    0.50    --   79.75-126.00 -63.93   62
244  ω     50.00  78.00   0.50    0.50    --   79.75  15.00 125.32   56
245  ω     44.00  91.00   0.50    0.50    --   79.75   4.00  -1.77   94
246  ω     39.00  86.00   0.50    0.50    --   79.75-116.00 -26.39   94
247  ω     40.00  81.00   0.50    0.50    --   79.75  -4.00 -84.96   82
248  ω     92.00 117.00   0.50    0.50    --   79.75  -1.00  41.43   50
249  ω     41.00  81.00   0.50    0.50    --   79.75-117.00  41.27   80
250  ω     43.00  75.00   0.50    0.50    --   79.75  -4.00  60.89   64
251  ω     56.00  81.00   0.50    0.50    --   79.75  -1.00  41.43   50
252  ω     77.00 106.00   0.50    0.50    --   79.75-123.00  20.91   58
253  ω     45.00  94.00   0.50    0.50    --   79.75   1.00-142.34   98
254  ω     39.00  69.00   0.50    0.50    --   79.75-125.00 -26.36   60
255  ω     66.00 118.00   0.50    0.50    --   79.75  23.00 -92.06  104
256  ω     90.00 117.00   0.50    0.50    --   79.75  36.00  69.48   54
257  ω     40.00 110.00   0.50    0.50    --   79.75-129.00 134.21  140
258  ω     44.00  86.00   0.50    0.50    --   79.75-120.00 -64.92   84
259  ω     42.00 110.00   0.50    0.50    --   79.75-129.00  15.65  136
260  ω     52.00 101.00   0.50    0.50    --   79.75   2.00 -56.21   98
261  ω     92.00 117.00   0.50    0.50    --   79.75  43.00  15.77   50
262  ω     39.00  76.00   0.50    0.50    --   79.75-117.00  20.41   74
263  ω     48.00 116.00   0.50    0.50    --   79.75  -2.00 109.11  136
264  ω     50.00 120.00   0.50    0.50    --   79.75  13.00  31.87  140
265  ω     76.00 104.00   0.50    0.50    --   79.75  24.00 -28.50   56
266  ω     90.00 120.00   0.50    0.50    --   79.75  36.00 -83.02   60
267  ω     41.00  95.00   0.50    0.50    --   79.75-120.00  -7.71  108
268  ω     48.00  73.00   0.50    0.50    --   79.75  -4.00 -34.04   50
269  ω     42.00 100.00   0.50    0.50    --   79.75-119.00 -42.55  116
270  ω     41.00 109.00   0.50    0.50    --   79.75-127.00  75.36  136
271  ω    101.00 126.00   0.50    0.50    --   79.75  36.00 154.98   50
272  ω     66.00 107.00   0.50    0.50    --   79.75  23.00 167.02   82
273  ω     65.00  91.00   0.50    0.50    --   79.75  21.00  84.90   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      -0.0194120000
_diffrn_orient_matrix_UB_12      0.0776980000
_diffrn_orient_matrix_UB_13      0.0274824000
_diffrn_orient_matrix_UB_21      -0.0166520000
_diffrn_orient_matrix_UB_22      -0.0275315000
_diffrn_orient_matrix_UB_23      0.0721603000
_diffrn_orient_matrix_UB_31      0.1405791000
_diffrn_orient_matrix_UB_32      -0.0054988000
_diffrn_orient_matrix_UB_33      -0.0067069000
_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                15059
_reflns_number_total             16934
_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 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         16934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.082
_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)+(0.0707P)²+2.2514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1263
_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:
 C4(H4), C5(H5), C6(H6), C7(H7), C14(H14), C21(H21), C22(H22), C23(H23),
 C24(H24), C36(H36), C37(H37), C38(H38), C42(H42), C43(H43), C44(H44), C50(H50),
  C51(H51), C53(H53), C54(H54), C57(H57), C58(H58), C60(H60), C61(H61),
 C64(H64), C65(H65), C67(H67), C68(H68), C71(H71), C72(H72), C74(H74), C75(H75)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C55(H55A,H55B,H55C),
 C62(H62A,H62B,H62C), C69(H69A,H69B,H69C), C76(H76A,H76B,H76C)
;
_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
Cu1 Cu 0.52983(3) 0.53760(2) 0.74397(2) 0.02393(8) Uani 1 1 d . . . . .
Fe1 Fe 0.56603(3) 0.82234(2) 0.72700(2) 0.02979(9) Uani 1 1 d . . . . .
S1 S 0.31275(6) 0.82380(3) 0.66817(3) 0.04202(14) Uani 1 1 d . . . . .
P1 P 0.66248(5) 0.46486(3) 0.79373(2) 0.02440(11) Uani 1 1 d . . . . .
P2 P 0.39749(5) 0.47847(2) 0.70529(2) 0.02421(11) Uani 1 1 d . . . . .
F1 F 0.3736(2) 0.87918(13) 0.54957(10) 0.0824(6) Uani 1 1 d . . . . .
F2 F 0.19130(18) 0.84888(10) 0.57437(10) 0.0737(5) Uani 1 1 d . . . . .
F3 F 0.22509(19) 0.94425(9) 0.61933(11) 0.0759(6) Uani 1 1 d . . . . .
O1 O 0.62067(12) 0.37911(7) 0.68742(6) 0.0246(3) Uani 1 1 d . . . . .
O2 O 1.00894(16) 0.61502(10) 0.90094(8) 0.0442(4) Uani 1 1 d . . . . .
O3 O 0.40922(19) 0.28779(11) 1.01312(9) 0.0554(5) Uani 1 1 d . . . . .
O4 O 0.1980(2) 0.26344(11) 0.90176(11) 0.0671(6) Uani 1 1 d . . . . .
O5 O -0.05506(14) 0.66606(8) 0.66627(8) 0.0370(3) Uani 1 1 d . . . . .
O6 O 0.39932(17) 0.86388(9) 0.68774(10) 0.0465(4) Uani 1 1 d . . . . .
O7 O 0.36744(18) 0.75537(9) 0.63629(11) 0.0535(5) Uani 1 1 d . . . . .
O8 O 0.1957(2) 0.82641(13) 0.71492(12) 0.0709(6) Uani 1 1 d . . . . .
N1 N 0.62410(15) 0.73776(8) 0.67056(9) 0.0265(3) Uani 1 1 d . . . . .
N2 N 0.48242(17) 0.76008(9) 0.78963(9) 0.0297(4) Uani 1 1 d . . . . .
N3 N 0.51335(18) 0.90025(9) 0.79091(10) 0.0366(4) Uani 1 1 d . . . . .
N4 N 0.66871(18) 0.87550(9) 0.66362(10) 0.0351(4) Uani 1 1 d . . . . .
N5 N 0.61594(15) 0.61121(8) 0.67626(8) 0.0233(3) Uani 1 1 d . . . . .
N6 N 0.46053(15) 0.63558(8) 0.79844(8) 0.0252(3) Uani 1 1 d . . . . .
N7 N 0.74006(17) 0.78651(9) 0.57265(9) 0.0326(4) Uani 1 1 d . . . . .
N8 N 0.37400(19) 0.84417(10) 0.87744(10) 0.0387(4) Uani 1 1 d . . . . .
C1 C 0.58573(18) 0.67748(10) 0.69988(10) 0.0242(4) Uani 1 1 d . . . . .
C2 C 0.50288(18) 0.69006(10) 0.76761(10) 0.0257(4) Uani 1 1 d . . . . .
C3 C 0.38504(19) 0.64938(11) 0.86316(10) 0.0282(4) Uani 1 1 d . . . . .
C4 C 0.3362(2) 0.59336(12) 0.89884(11) 0.0351(5) Uani 1 1 d . . . . .
H4 H 0.353129 0.546575 0.878784 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2631(2) 0.60548(14) 0.96336(12) 0.0422(5) Uani 1 1 d . . . . .
H5 H 0.229714 0.567121 0.987842 0.051 Uiso 1 1 calc R U . . .
C6 C 0.2383(2) 0.67439(14) 0.99258(11) 0.0423(5) Uani 1 1 d . . . . .
H6 H 0.189323 0.682310 1.037388 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2833(2) 0.73055(13) 0.95782(11) 0.0388(5) Uani 1 1 d . . . . .
H7 H 0.264386 0.777194 0.978273 0.047 Uiso 1 1 calc R U . . .
C8 C 0.3581(2) 0.71955(12) 0.89147(11) 0.0319(4) Uani 1 1 d . . . . .
C9 C 0.4068(2) 0.77653(11) 0.85224(11) 0.0324(4) Uani 1 1 d . . . . .
C10 C 0.4210(2) 0.89915(12) 0.84736(13) 0.0403(5) Uani 1 1 d . . . . .
C11 C 0.3668(3) 0.97532(14) 0.87303(15) 0.0537(7) Uani 1 1 d . . . . .
C12 C 0.4775(3) 1.01471(14) 0.84528(15) 0.0522(7) Uani 1 1 d . . . . .
C13 C 0.5444(2) 0.96775(12) 0.78341(14) 0.0429(6) Uani 1 1 d . . . . .
C14 C 0.6281(2) 0.98738(12) 0.72797(14) 0.0453(6) Uani 1 1 d . . . . .
H14 H 0.647246 1.034645 0.728732 0.054 Uiso 1 1 calc R U . . .
C15 C 0.6873(2) 0.94482(11) 0.67110(14) 0.0409(5) Uani 1 1 d . . . . .
C16 C 0.7807(2) 0.96575(12) 0.61057(15) 0.0457(6) Uani 1 1 d . . . . .
C17 C 0.7638(2) 0.91327(12) 0.55606(14) 0.0432(6) Uani 1 1 d . . . . .
C18 C 0.7235(2) 0.85170(11) 0.59911(12) 0.0346(5) Uani 1 1 d . . . . .
C19 C 0.69872(19) 0.73081(10) 0.60718(10) 0.0277(4) Uani 1 1 d . . . . .
C20 C 0.73725(19) 0.66000(10) 0.57638(10) 0.0263(4) Uani 1 1 d . . . . .
C21 C 0.8170(2) 0.64735(11) 0.51215(11) 0.0322(4) Uani 1 1 d . . . . .
H21 H 0.844219 0.686646 0.486622 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8561(2) 0.57908(12) 0.48581(11) 0.0343(5) Uani 1 1 d . . . . .
H22 H 0.910542 0.571379 0.442323 0.041 Uiso 1 1 calc R U . . .
C23 C 0.8162(2) 0.52016(11) 0.52263(11) 0.0318(4) Uani 1 1 d . . . . .
H23 H 0.844084 0.472819 0.504233 0.038 Uiso 1 1 calc R U . . .
C24 C 0.73686(19) 0.53149(10) 0.58533(10) 0.0269(4) Uani 1 1 d . . . . .
H24 H 0.709450 0.491801 0.610141 0.032 Uiso 1 1 calc R U . . .
C25 C 0.69608(18) 0.60102(10) 0.61292(9) 0.0232(4) Uani 1 1 d . . . . .
C26 C 0.3121(4) 0.98103(17) 0.94881(18) 0.0781(11) Uani 1 1 d . . . . .
H26A H 0.373288 0.957141 0.971941 0.117 Uiso 1 1 calc R U . . .
H26B H 0.237574 0.957948 0.959960 0.117 Uiso 1 1 calc R U . . .
H26C H 0.290124 1.031682 0.963248 0.117 Uiso 1 1 calc R U . . .
C27 C 0.2622(3) 0.99790(16) 0.8365(2) 0.0709(10) Uani 1 1 d . . . . .
H27A H 0.225591 1.047971 0.848556 0.106 Uiso 1 1 calc R U . . .
H27B H 0.198123 0.967152 0.850043 0.106 Uiso 1 1 calc R U . . .
H27C H 0.296479 0.992888 0.787753 0.106 Uiso 1 1 calc R U . . .
C28 C 0.5619(4) 1.01116(19) 0.89445(19) 0.0727(10) Uani 1 1 d . . . . .
H28A H 0.579136 0.961635 0.908430 0.109 Uiso 1 1 calc R U . . .
H28B H 0.520473 1.042119 0.934050 0.109 Uiso 1 1 calc R U . . .
H28C H 0.640023 1.027477 0.872243 0.109 Uiso 1 1 calc R U . . .
C29 C 0.4441(3) 1.09385(14) 0.82874(18) 0.0654(9) Uani 1 1 d . . . . .
H29A H 0.519682 1.115830 0.816592 0.098 Uiso 1 1 calc R U . . .
H29B H 0.386929 1.119375 0.868167 0.098 Uiso 1 1 calc R U . . .
H29C H 0.404317 1.096721 0.790947 0.098 Uiso 1 1 calc R U . . .
C30 C 0.9100(3) 0.94828(14) 0.62492(18) 0.0568(7) Uani 1 1 d . . . . .
H30A H 0.926280 0.897368 0.634955 0.085 Uiso 1 1 calc R U . . .
H30B H 0.913307 0.977524 0.663570 0.085 Uiso 1 1 calc R U . . .
H30C H 0.972928 0.958842 0.585381 0.085 Uiso 1 1 calc R U . . .
C31 C 0.7592(3) 1.04473(13) 0.59407(17) 0.0573(8) Uani 1 1 d . . . . .
H31A H 0.814821 1.052645 0.550737 0.086 Uiso 1 1 calc R U . . .
H31B H 0.776151 1.073639 0.629341 0.086 Uiso 1 1 calc R U . . .
H31C H 0.672924 1.058756 0.591515 0.086 Uiso 1 1 calc R U . . .
C32 C 0.8772(3) 0.89201(14) 0.49818(16) 0.0583(8) Uani 1 1 d . . . . .
H32A H 0.945384 0.866943 0.515737 0.087 Uiso 1 1 calc R U . . .
H32B H 0.902245 0.935134 0.475342 0.087 Uiso 1 1 calc R U . . .
H32C H 0.856884 0.860275 0.466198 0.087 Uiso 1 1 calc R U . . .
C33 C 0.6504(3) 0.94346(14) 0.52854(16) 0.0549(7) Uani 1 1 d . . . . .
H33A H 0.630096 0.905859 0.502292 0.082 Uiso 1 1 calc R U . . .
H33B H 0.669920 0.983907 0.499705 0.082 Uiso 1 1 calc R U . . .
H33C H 0.579398 0.959771 0.566170 0.082 Uiso 1 1 calc R U . . .
C34 C 0.74679(18) 0.36912(10) 0.68370(10) 0.0251(4) Uani 1 1 d . . . . .
C35 C 0.78121(19) 0.40222(10) 0.73556(10) 0.0263(4) Uani 1 1 d . . . . .
C36 C 0.9067(2) 0.38860(11) 0.73668(11) 0.0311(4) Uani 1 1 d . . . . .
H36 H 0.934359 0.410088 0.770948 0.037 Uiso 1 1 calc R U . . .
C37 C 0.9904(2) 0.34388(11) 0.68796(11) 0.0336(5) Uani 1 1 d . . . . .
H37 H 1.074545 0.333060 0.690321 0.040 Uiso 1 1 calc R U . . .
C38 C 0.9529(2) 0.31474(11) 0.63583(11) 0.0316(4) Uani 1 1 d . . . . .
H38 H 1.012374 0.285050 0.602400 0.038 Uiso 1 1 calc R U . . .
C39 C 0.82964(19) 0.32809(10) 0.63143(10) 0.0268(4) Uani 1 1 d . . . . .
C40 C 0.7817(2) 0.29726(10) 0.57580(10) 0.0293(4) Uani 1 1 d . . . . .
C41 C 0.66253(19) 0.34479(10) 0.57011(10) 0.0275(4) Uani 1 1 d . . . . .
C42 C 0.6201(2) 0.35184(12) 0.51128(11) 0.0352(5) Uani 1 1 d . . . . .
H42 H 0.668199 0.327054 0.471189 0.042 Uiso 1 1 calc R U . . .
C43 C 0.5084(2) 0.39460(13) 0.51069(11) 0.0383(5) Uani 1 1 d . . . . .
H43 H 0.481027 0.398178 0.470204 0.046 Uiso 1 1 calc R U . . .
C44 C 0.4361(2) 0.43217(12) 0.56788(11) 0.0330(4) Uani 1 1 d . . . . .
H44 H 0.360579 0.461786 0.566287 0.040 Uiso 1 1 calc R U . . .
C45 C 0.47446(19) 0.42635(10) 0.62774(10) 0.0270(4) Uani 1 1 d . . . . .
C46 C 0.58667(19) 0.38251(10) 0.62641(9) 0.0247(4) Uani 1 1 d . . . . .
C47 C 0.8798(2) 0.29121(12) 0.50850(11) 0.0367(5) Uani 1 1 d . . . . .
H47A H 0.954435 0.259219 0.513103 0.055 Uiso 1 1 calc R U . . .
H47B H 0.900828 0.338813 0.495941 0.055 Uiso 1 1 calc R U . . .
H47C H 0.846683 0.271761 0.473550 0.055 Uiso 1 1 calc R U . . .
C48 C 0.7525(2) 0.22189(11) 0.59616(13) 0.0404(5) Uani 1 1 d . . . . .
H48A H 0.719639 0.201371 0.561625 0.061 Uiso 1 1 calc R U . . .
H48B H 0.690680 0.225278 0.639312 0.061 Uiso 1 1 calc R U . . .
H48C H 0.828449 0.191074 0.600490 0.061 Uiso 1 1 calc R U . . .
C49 C 0.75735(19) 0.51260(11) 0.83290(10) 0.0275(4) Uani 1 1 d . . . . .
C50 C 0.7811(2) 0.57874(11) 0.80830(11) 0.0320(4) Uani 1 1 d . . . . .
H50 H 0.740048 0.599649 0.775706 0.038 Uiso 1 1 calc R U . . .
C51 C 0.8635(2) 0.61559(12) 0.83000(12) 0.0361(5) Uani 1 1 d . . . . .
H51 H 0.878678 0.660940 0.812305 0.043 Uiso 1 1 calc R U . . .
C52 C 0.9232(2) 0.58527(13) 0.87779(11) 0.0353(5) Uani 1 1 d . . . . .
C53 C 0.8975(2) 0.51941(14) 0.90457(12) 0.0405(5) Uani 1 1 d . . . . .
H53 H 0.936191 0.499414 0.938411 0.049 Uiso 1 1 calc R U . . .
C54 C 0.8162(2) 0.48308(13) 0.88223(11) 0.0361(5) Uani 1 1 d . . . . .
H54 H 0.800207 0.438015 0.900327 0.043 Uiso 1 1 calc R U . . .
C55 C 1.0456(3) 0.67892(15) 0.86922(14) 0.0497(6) Uani 1 1 d . . . . .
H55A H 1.081303 0.668825 0.821060 0.074 Uiso 1 1 calc R U . . .
H55B H 1.107642 0.695157 0.889573 0.074 Uiso 1 1 calc R U . . .
H55C H 0.973041 0.716465 0.875355 0.074 Uiso 1 1 calc R U . . .
C56 C 0.59274(19) 0.40695(11) 0.85947(10) 0.0297(4) Uani 1 1 d . . . . .
C57 C 0.5226(2) 0.43762(12) 0.92139(11) 0.0356(5) Uani 1 1 d . . . . .
H57 H 0.516358 0.487679 0.929553 0.043 Uiso 1 1 calc R U . . .
C58 C 0.4620(2) 0.39630(13) 0.97100(12) 0.0397(5) Uani 1 1 d . . . . .
H58 H 0.414170 0.418120 1.012551 0.048 Uiso 1 1 calc R U . . .
C59 C 0.4714(2) 0.32307(14) 0.95996(12) 0.0410(5) Uani 1 1 d . . . . .
C60 C 0.5395(3) 0.29171(13) 0.89910(13) 0.0456(6) Uani 1 1 d . . . . .
H60 H 0.545102 0.241671 0.891090 0.055 Uiso 1 1 calc R U . . .
C61 C 0.5998(2) 0.33355(12) 0.84965(12) 0.0397(5) Uani 1 1 d . . . . .
H61 H 0.647087 0.311438 0.808090 0.048 Uiso 1 1 calc R U . . .
C62 C 0.4204(3) 0.21229(17) 1.00569(16) 0.0646(8) Uani 1 1 d . . . . .
H62A H 0.388219 0.200563 0.967363 0.097 Uiso 1 1 calc R U . . .
H62B H 0.372861 0.193166 1.046729 0.097 Uiso 1 1 calc R U . . .
H62C H 0.507925 0.190960 0.997833 0.097 Uiso 1 1 calc R U . . .
C63 C 0.32838(19) 0.41261(11) 0.76210(10) 0.0281(4) Uani 1 1 d . . . . .
C64 C 0.3574(2) 0.33860(12) 0.74922(13) 0.0412(5) Uani 1 1 d . . . . .
H64 H 0.410329 0.320741 0.707323 0.049 Uiso 1 1 calc R U . . .
C65 C 0.3103(3) 0.29107(13) 0.79658(14) 0.0508(7) Uani 1 1 d . . . . .
H65 H 0.330532 0.240958 0.786791 0.061 Uiso 1 1 calc R U . . .
C66 C 0.2344(3) 0.31574(14) 0.85782(13) 0.0451(6) Uani 1 1 d . . . . .
C67 C 0.2037(2) 0.38796(14) 0.87145(12) 0.0444(6) Uani 1 1 d . . . . .
H67 H 0.151000 0.405353 0.913544 0.053 Uiso 1 1 calc R U . . .
C68 C 0.2499(2) 0.43576(12) 0.82345(12) 0.0397(5) Uani 1 1 d . . . . .
H68 H 0.226871 0.485793 0.833115 0.048 Uiso 1 1 calc R U . . .
C69 C 0.1283(3) 0.28608(19) 0.96726(16) 0.0714(10) Uani 1 1 d . . . . .
H69A H 0.052248 0.317739 0.964393 0.107 Uiso 1 1 calc R U . . .
H69B H 0.177653 0.312063 0.989383 0.107 Uiso 1 1 calc R U . . .
H69C H 0.106835 0.244141 0.993398 0.107 Uiso 1 1 calc R U . . .
C70 C 0.26332(19) 0.53317(10) 0.68621(10) 0.0264(4) Uani 1 1 d . . . . .
C71 C 0.26368(19) 0.60636(11) 0.68112(10) 0.0287(4) Uani 1 1 d . . . . .
H71 H 0.336076 0.625314 0.683673 0.034 Uiso 1 1 calc R U . . .
C72 C 0.1604(2) 0.65273(11) 0.67236(11) 0.0303(4) Uani 1 1 d . . . . .
H72 H 0.162332 0.702750 0.668424 0.036 Uiso 1 1 calc R U . . .
C73 C 0.05390(19) 0.62460(11) 0.66945(10) 0.0299(4) Uani 1 1 d . . . . .
C74 C 0.0540(2) 0.55077(11) 0.67121(12) 0.0337(5) Uani 1 1 d . . . . .
H74 H -0.016932 0.531578 0.666405 0.040 Uiso 1 1 calc R U . . .
C75 C 0.1569(2) 0.50577(11) 0.67993(12) 0.0336(5) Uani 1 1 d . . . . .
H75 H 0.156196 0.455519 0.681724 0.040 Uiso 1 1 calc R U . . .
C76 C -0.0600(2) 0.74188(12) 0.67411(13) 0.0404(5) Uani 1 1 d . . . . .
H76A H -0.006555 0.759657 0.634267 0.061 Uiso 1 1 calc R U . . .
H76B H -0.031221 0.752011 0.714081 0.061 Uiso 1 1 calc R U . . .
H76C H -0.145556 0.765838 0.679343 0.061 Uiso 1 1 calc R U . . .
C77 C 0.2743(3) 0.87681(16) 0.59930(16) 0.0538(7) Uani 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
Cu1 P1 2.2872(5) . ?
Cu1 P2 2.2745(5) . ?
Cu1 N5 2.1263(16) . ?
Cu1 N6 2.1100(16) . ?
Fe1 O6 2.2451(17) . ?
Fe1 N1 1.9141(17) . ?
Fe1 N2 1.9079(18) . ?
Fe1 N3 1.9036(19) . ?
Fe1 N4 1.9063(19) . ?
S1 O6 1.4481(18) . ?
S1 O7 1.4329(19) . ?
S1 O8 1.424(2) . ?
S1 C77 1.821(3) . ?
P1 C35 1.838(2) . ?
P1 C49 1.819(2) . ?
P1 C56 1.830(2) . ?
P2 C45 1.830(2) . ?
P2 C63 1.827(2) . ?
P2 C70 1.816(2) . ?
F1 C77 1.324(4) . ?
F2 C77 1.339(3) . ?
F3 C77 1.335(3) . ?
O1 C34 1.385(2) . ?
O1 C46 1.390(2) . ?
O2 C52 1.363(3) . ?
O2 C55 1.434(3) . ?
O3 C59 1.371(3) . ?
O3 C62 1.418(4) . ?
O4 C66 1.372(3) . ?
O4 C69 1.414(4) . ?
O5 C73 1.365(3) . ?
O5 C76 1.433(3) . ?
N1 C1 1.362(2) . ?
N1 C19 1.361(3) . ?
N2 C2 1.368(2) . ?
N2 C9 1.366(3) . ?
N3 C10 1.358(3) . ?
N3 C13 1.369(3) . ?
N4 C15 1.371(3) . ?
N4 C18 1.365(3) . ?
N5 C1 1.310(2) . ?
N5 C25 1.386(2) . ?
N6 C2 1.295(3) . ?
N6 C3 1.394(3) . ?
N7 C18 1.318(3) . ?
N7 C19 1.341(3) . ?
N8 C9 1.345(3) . ?
N8 C10 1.317(3) . ?
C1 C2 1.472(3) . ?
C3 C4 1.387(3) . ?
C3 C8 1.410(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.365(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.414(3) . ?
C8 C9 1.433(3) . ?
C10 C11 1.519(3) . ?
C11 C12 1.536(4) . ?
C11 C26 1.524(4) . ?
C11 C27 1.546(5) . ?
C12 C13 1.522(4) . ?
C12 C28 1.536(4) . ?
C12 C29 1.539(4) . ?
C13 C14 1.377(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(4) . ?
C15 C16 1.513(4) . ?
C16 C17 1.563(4) . ?
C16 C30 1.539(4) . ?
C16 C31 1.522(3) . ?
C17 C18 1.511(3) . ?
C17 C32 1.522(4) . ?
C17 C33 1.545(4) . ?
C19 C20 1.442(3) . ?
C20 C21 1.402(3) . ?
C20 C25 1.411(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.407(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.397(3) . ?
C34 C39 1.389(3) . ?
C35 C36 1.400(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(3) . ?
C39 C40 1.526(3) . ?
C40 C41 1.524(3) . ?
C40 C47 1.537(3) . ?
C40 C48 1.540(3) . ?
C41 C42 1.397(3) . ?
C41 C46 1.386(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.393(3) . ?
C45 C46 1.394(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.382(3) . ?
C49 C54 1.403(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.392(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(3) . ?
C52 C53 1.397(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.382(3) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.400(3) . ?
C56 C61 1.389(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.385(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.386(4) . ?
C59 C60 1.381(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.389(3) . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.398(3) . ?
C63 C68 1.381(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.382(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.376(4) . ?
C66 C67 1.368(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.390(3) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.385(3) . ?
C70 C75 1.406(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.391(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.395(3) . ?
C73 C74 1.393(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.375(3) . ?
C75 H75 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 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
P2 Cu1 P1 113.63(2) . . ?
N5 Cu1 P1 114.23(5) . . ?
N5 Cu1 P2 115.14(5) . . ?
N6 Cu1 P1 111.51(5) . . ?
N6 Cu1 P2 119.31(5) . . ?
N6 Cu1 N5 78.62(6) . . ?
N1 Fe1 O6 98.23(7) . . ?
N2 Fe1 O6 94.66(7) . . ?
N2 Fe1 N1 84.56(7) . . ?
N3 Fe1 O6 86.73(7) . . ?
N3 Fe1 N1 173.66(8) . . ?
N3 Fe1 N2 91.12(8) . . ?
N3 Fe1 N4 93.12(8) . . ?
N4 Fe1 O6 91.81(8) . . ?
N4 Fe1 N1 90.69(8) . . ?
N4 Fe1 N2 172.46(8) . . ?
O6 S1 C77 101.11(12) . . ?
O7 S1 O6 114.59(11) . . ?
O7 S1 C77 103.04(13) . . ?
O8 S1 O6 115.88(13) . . ?
O8 S1 O7 116.13(13) . . ?
O8 S1 C77 102.97(15) . . ?
C35 P1 Cu1 114.68(6) . . ?
C49 P1 Cu1 114.12(7) . . ?
C49 P1 C35 101.60(9) . . ?
C49 P1 C56 104.40(9) . . ?
C56 P1 Cu1 116.76(7) . . ?
C56 P1 C35 103.51(9) . . ?
C45 P2 Cu1 112.17(7) . . ?
C63 P2 Cu1 115.11(7) . . ?
C63 P2 C45 103.84(9) . . ?
C70 P2 Cu1 116.57(7) . . ?
C70 P2 C45 104.91(9) . . ?
C70 P2 C63 102.85(9) . . ?
C34 O1 C46 116.21(15) . . ?
C52 O2 C55 116.66(18) . . ?
C59 O3 C62 116.9(2) . . ?
C66 O4 C69 117.2(2) . . ?
C73 O5 C76 116.03(17) . . ?
S1 O6 Fe1 128.50(10) . . ?
C1 N1 Fe1 113.74(13) . . ?
C19 N1 Fe1 128.57(13) . . ?
C19 N1 C1 117.68(16) . . ?
C2 N2 Fe1 114.17(14) . . ?
C9 N2 Fe1 128.58(14) . . ?
C9 N2 C2 117.25(18) . . ?
C10 N3 Fe1 122.57(15) . . ?
C10 N3 C13 109.5(2) . . ?
C13 N3 Fe1 127.12(18) . . ?
C15 N4 Fe1 127.18(17) . . ?
C18 N4 Fe1 123.24(14) . . ?
C18 N4 C15 109.1(2) . . ?
C1 N5 Cu1 112.51(13) . . ?
C1 N5 C25 116.05(16) . . ?
C25 N5 Cu1 131.44(12) . . ?
C2 N6 Cu1 113.38(13) . . ?
C2 N6 C3 116.17(17) . . ?
C3 N6 Cu1 130.26(13) . . ?
C18 N7 C19 123.3(2) . . ?
C10 N8 C9 123.3(2) . . ?
N1 C1 C2 114.14(17) . . ?
N5 C1 N1 128.34(18) . . ?
N5 C1 C2 117.49(17) . . ?
N2 C2 C1 113.35(17) . . ?
N6 C2 N2 128.72(19) . . ?
N6 C2 C1 117.93(17) . . ?
N6 C3 C8 120.23(19) . . ?
C4 C3 N6 119.07(18) . . ?
C4 C3 C8 120.70(19) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(2) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(2) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 118.1(2) . . ?
C3 C8 C9 119.13(19) . . ?
C7 C8 C9 122.8(2) . . ?
N2 C9 C8 118.43(19) . . ?
N8 C9 N2 122.5(2) . . ?
N8 C9 C8 119.1(2) . . ?
N3 C10 C11 109.8(2) . . ?
N8 C10 N3 129.5(2) . . ?
N8 C10 C11 120.6(2) . . ?
C10 C11 C12 101.1(2) . . ?
C10 C11 C26 113.3(3) . . ?
C10 C11 C27 104.6(2) . . ?
C12 C11 C27 110.8(3) . . ?
C26 C11 C12 116.9(3) . . ?
C26 C11 C27 109.2(3) . . ?
C11 C12 C29 115.4(3) . . ?
C13 C12 C11 100.6(2) . . ?
C13 C12 C28 108.8(2) . . ?
C13 C12 C29 113.0(3) . . ?
C28 C12 C11 110.7(3) . . ?
C28 C12 C29 108.1(2) . . ?
N3 C13 C12 110.2(2) . . ?
N3 C13 C14 123.2(2) . . ?
C14 C13 C12 126.5(2) . . ?
C13 C14 H14 116.8 . . ?
C13 C14 C15 126.3(2) . . ?
C15 C14 H14 116.8 . . ?
N4 C15 C14 122.9(2) . . ?
N4 C15 C16 110.6(2) . . ?
C14 C15 C16 126.5(2) . . ?
C15 C16 C17 99.91(18) . . ?
C15 C16 C30 107.8(2) . . ?
C15 C16 C31 114.3(2) . . ?
C30 C16 C17 111.7(2) . . ?
C31 C16 C17 114.6(2) . . ?
C31 C16 C30 108.2(2) . . ?
C18 C17 C16 100.7(2) . . ?
C18 C17 C32 114.3(2) . . ?
C18 C17 C33 104.7(2) . . ?
C32 C17 C16 115.6(2) . . ?
C32 C17 C33 110.1(3) . . ?
C33 C17 C16 110.6(2) . . ?
N4 C18 C17 110.31(19) . . ?
N7 C18 N4 129.0(2) . . ?
N7 C18 C17 120.6(2) . . ?
N1 C19 C20 118.37(17) . . ?
N7 C19 N1 123.08(18) . . ?
N7 C19 C20 118.54(19) . . ?
C21 C20 C19 122.42(18) . . ?
C21 C20 C25 118.71(18) . . ?
C25 C20 C19 118.84(18) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.77(19) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.63(19) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.51(18) . . ?
C25 C24 H24 119.7 . . ?
N5 C25 C20 120.59(17) . . ?
N5 C25 C24 119.54(17) . . ?
C24 C25 C20 119.87(18) . . ?
C11 C26 H26A 109.5 . . ?
C11 C26 H26B 109.5 . . ?
C11 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C27 H27A 109.5 . . ?
C11 C27 H27B 109.5 . . ?
C11 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C12 C28 H28A 109.5 . . ?
C12 C28 H28B 109.5 . . ?
C12 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 H29A 109.5 . . ?
C12 C29 H29B 109.5 . . ?
C12 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C30 H30A 109.5 . . ?
C16 C30 H30B 109.5 . . ?
C16 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C31 H31A 109.5 . . ?
C16 C31 H31B 109.5 . . ?
C16 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C32 H32A 109.5 . . ?
C17 C32 H32B 109.5 . . ?
C17 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 H33A 109.5 . . ?
C17 C33 H33B 109.5 . . ?
C17 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C34 C35 115.27(17) . . ?
O1 C34 C39 120.46(17) . . ?
C39 C34 C35 124.27(19) . . ?
C34 C35 P1 118.32(15) . . ?
C34 C35 C36 117.01(19) . . ?
C36 C35 P1 124.53(16) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(2) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.8(2) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.3 . . ?
C37 C38 C39 121.3(2) . . ?
C39 C38 H38 119.3 . . ?
C34 C39 C38 116.22(19) . . ?
C34 C39 C40 119.59(18) . . ?
C38 C39 C40 124.09(18) . . ?
C39 C40 C47 110.99(18) . . ?
C39 C40 C48 107.94(17) . . ?
C41 C40 C39 108.85(16) . . ?
C41 C40 C47 111.09(17) . . ?
C41 C40 C48 108.87(18) . . ?
C47 C40 C48 109.03(18) . . ?
C42 C41 C40 124.29(18) . . ?
C46 C41 C40 119.70(18) . . ?
C46 C41 C42 115.97(19) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(2) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.4(2) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.7(2) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 P2 125.07(16) . . ?
C44 C45 C46 117.17(19) . . ?
C46 C45 P2 117.45(15) . . ?
O1 C46 C45 114.65(17) . . ?
C41 C46 O1 120.43(18) . . ?
C41 C46 C45 124.92(18) . . ?
C40 C47 H47A 109.5 . . ?
C40 C47 H47B 109.5 . . ?
C40 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 H48A 109.5 . . ?
C40 C48 H48B 109.5 . . ?
C40 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 P1 117.77(15) . . ?
C50 C49 C54 118.55(19) . . ?
C54 C49 P1 123.42(16) . . ?
C49 C50 H50 119.1 . . ?
C49 C50 C51 121.8(2) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.2(2) . . ?
C52 C51 H51 120.4 . . ?
O2 C52 C51 124.4(2) . . ?
O2 C52 C53 115.9(2) . . ?
C51 C52 C53 119.7(2) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.5(2) . . ?
C54 C53 H53 119.7 . . ?
C49 C54 H54 119.9 . . ?
C53 C54 C49 120.2(2) . . ?
C53 C54 H54 119.9 . . ?
O2 C55 H55A 109.5 . . ?
O2 C55 H55B 109.5 . . ?
O2 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 P1 119.37(16) . . ?
C61 C56 P1 122.93(17) . . ?
C61 C56 C57 117.6(2) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 C56 121.2(2) . . ?
C58 C57 H57 119.4 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0(2) . . ?
C59 C58 H58 120.0 . . ?
O3 C59 C58 114.6(2) . . ?
O3 C59 C60 125.6(2) . . ?
C60 C59 C58 119.8(2) . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.8(2) . . ?
C61 C60 H60 120.1 . . ?
C56 C61 H61 119.2 . . ?
C60 C61 C56 121.6(2) . . ?
C60 C61 H61 119.2 . . ?
O3 C62 H62A 109.5 . . ?
O3 C62 H62B 109.5 . . ?
O3 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 P2 123.47(17) . . ?
C68 C63 P2 119.15(16) . . ?
C68 C63 C64 117.2(2) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 120.9(2) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.5(2) . . ?
C66 C65 H65 119.7 . . ?
O4 C66 C65 115.2(2) . . ?
C67 C66 O4 125.1(2) . . ?
C67 C66 C65 119.7(2) . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.7(2) . . ?
C68 C67 H67 120.1 . . ?
C63 C68 C67 121.9(2) . . ?
C63 C68 H68 119.0 . . ?
C67 C68 H68 119.0 . . ?
O4 C69 H69A 109.5 . . ?
O4 C69 H69B 109.5 . . ?
O4 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 P2 117.90(15) . . ?
C71 C70 C75 118.48(19) . . ?
C75 C70 P2 123.53(15) . . ?
C70 C71 H71 119.3 . . ?
C70 C71 C72 121.47(19) . . ?
C72 C71 H71 119.3 . . ?
C71 C72 H72 120.5 . . ?
C71 C72 C73 118.94(19) . . ?
C73 C72 H72 120.5 . . ?
O5 C73 C72 123.37(19) . . ?
O5 C73 C74 116.34(19) . . ?
C74 C73 C72 120.28(19) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 C73 119.84(19) . . ?
C75 C74 H74 120.1 . . ?
C70 C75 H75 119.6 . . ?
C74 C75 C70 120.84(19) . . ?
C74 C75 H75 119.6 . . ?
O5 C76 H76A 109.5 . . ?
O5 C76 H76B 109.5 . . ?
O5 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
F1 C77 S1 111.5(2) . . ?
F1 C77 F2 107.9(3) . . ?
F1 C77 F3 107.5(3) . . ?
F2 C77 S1 110.7(2) . . ?
F3 C77 S1 111.7(2) . . ?
F3 C77 F2 107.3(2) . . ?

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
Cu1 P1 C35 C34 -39.77(17) . . . . ?
Cu1 P1 C35 C36 135.84(15) . . . . ?
Cu1 P1 C49 C50 -25.57(19) . . . . ?
Cu1 P1 C49 C54 160.33(17) . . . . ?
Cu1 P1 C56 C57 -70.36(18) . . . . ?
Cu1 P1 C56 C61 105.72(19) . . . . ?
Cu1 P2 C45 C44 -125.21(17) . . . . ?
Cu1 P2 C45 C46 48.26(16) . . . . ?
Cu1 P2 C63 C64 -110.53(19) . . . . ?
Cu1 P2 C63 C68 64.6(2) . . . . ?
Cu1 P2 C70 C71 14.60(19) . . . . ?
Cu1 P2 C70 C75 -161.89(16) . . . . ?
Cu1 N5 C1 N1 179.39(16) . . . . ?
Cu1 N5 C1 C2 1.5(2) . . . . ?
Cu1 N5 C25 C20 177.43(13) . . . . ?
Cu1 N5 C25 C24 -3.0(3) . . . . ?
Cu1 N6 C2 N2 -176.42(17) . . . . ?
Cu1 N6 C2 C1 2.8(2) . . . . ?
Cu1 N6 C3 C4 -5.6(3) . . . . ?
Cu1 N6 C3 C8 174.93(14) . . . . ?
Fe1 N1 C1 N5 -175.22(16) . . . . ?
Fe1 N1 C1 C2 2.7(2) . . . . ?
Fe1 N1 C19 N7 -2.9(3) . . . . ?
Fe1 N1 C19 C20 175.65(14) . . . . ?
Fe1 N2 C2 N6 179.36(17) . . . . ?
Fe1 N2 C2 C1 0.1(2) . . . . ?
Fe1 N2 C9 N8 4.4(3) . . . . ?
Fe1 N2 C9 C8 -177.49(15) . . . . ?
Fe1 N3 C10 N8 18.5(4) . . . . ?
Fe1 N3 C10 C11 -158.04(18) . . . . ?
Fe1 N3 C13 C12 177.36(17) . . . . ?
Fe1 N3 C13 C14 -4.7(4) . . . . ?
Fe1 N4 C15 C14 -1.7(4) . . . . ?
Fe1 N4 C15 C16 177.10(16) . . . . ?
Fe1 N4 C18 N7 -15.8(3) . . . . ?
Fe1 N4 C18 C17 162.26(16) . . . . ?
P1 C35 C36 C37 -175.86(16) . . . . ?
P1 C49 C50 C51 -172.86(18) . . . . ?
P1 C49 C54 C53 173.07(18) . . . . ?
P1 C56 C57 C58 176.06(18) . . . . ?
P1 C56 C61 C60 -176.0(2) . . . . ?
P2 C45 C46 O1 5.6(2) . . . . ?
P2 C45 C46 C41 -173.72(15) . . . . ?
P2 C63 C64 C65 174.4(2) . . . . ?
P2 C63 C68 C67 -173.8(2) . . . . ?
P2 C70 C71 C72 -174.44(16) . . . . ?
P2 C70 C75 C74 174.30(17) . . . . ?
O1 C34 C35 P1 -9.1(2) . . . . ?
O1 C34 C35 C36 174.92(16) . . . . ?
O1 C34 C39 C38 -173.37(17) . . . . ?
O1 C34 C39 C40 3.3(3) . . . . ?
O2 C52 C53 C54 -177.0(2) . . . . ?
O3 C59 C60 C61 -179.0(2) . . . . ?
O4 C66 C67 C68 177.8(3) . . . . ?
O5 C73 C74 C75 -174.7(2) . . . . ?
O6 S1 C77 F1 61.1(2) . . . . ?
O6 S1 C77 F2 -178.8(2) . . . . ?
O6 S1 C77 F3 -59.2(2) . . . . ?
O7 S1 O6 Fe1 -36.00(19) . . . . ?
O7 S1 C77 F1 -57.6(2) . . . . ?
O7 S1 C77 F2 62.5(2) . . . . ?
O7 S1 C77 F3 -178.0(2) . . . . ?
O8 S1 O6 Fe1 103.49(17) . . . . ?
O8 S1 C77 F1 -178.7(2) . . . . ?
O8 S1 C77 F2 -58.6(2) . . . . ?
O8 S1 C77 F3 60.9(2) . . . . ?
N1 C1 C2 N2 -1.8(2) . . . . ?
N1 C1 C2 N6 178.81(17) . . . . ?
N1 C19 C20 C21 -178.04(19) . . . . ?
N1 C19 C20 C25 0.1(3) . . . . ?
N3 C10 C11 C12 -26.2(3) . . . . ?
N3 C10 C11 C26 -152.2(3) . . . . ?
N3 C10 C11 C27 89.0(3) . . . . ?
N3 C13 C14 C15 3.7(4) . . . . ?
N4 C15 C16 C17 25.6(3) . . . . ?
N4 C15 C16 C30 -91.2(2) . . . . ?
N4 C15 C16 C31 148.5(2) . . . . ?
N5 C1 C2 N2 176.32(17) . . . . ?
N5 C1 C2 N6 -3.0(3) . . . . ?
N6 C3 C4 C5 178.9(2) . . . . ?
N6 C3 C8 C7 -178.63(19) . . . . ?
N6 C3 C8 C9 1.5(3) . . . . ?
N7 C19 C20 C21 0.6(3) . . . . ?
N7 C19 C20 C25 178.79(18) . . . . ?
N8 C10 C11 C12 156.9(2) . . . . ?
N8 C10 C11 C26 30.9(4) . . . . ?
N8 C10 C11 C27 -87.9(3) . . . . ?
C1 N1 C19 N7 178.47(19) . . . . ?
C1 N1 C19 C20 -2.9(3) . . . . ?
C1 N5 C25 C20 -2.3(3) . . . . ?
C1 N5 C25 C24 177.37(18) . . . . ?
C2 N2 C9 N8 -175.8(2) . . . . ?
C2 N2 C9 C8 2.3(3) . . . . ?
C2 N6 C3 C4 179.72(19) . . . . ?
C2 N6 C3 C8 0.3(3) . . . . ?
C3 N6 C2 N2 -0.9(3) . . . . ?
C3 N6 C2 C1 178.36(17) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C3 C8 C9 N2 -2.8(3) . . . . ?
C3 C8 C9 N8 175.4(2) . . . . ?
C4 C3 C8 C7 2.0(3) . . . . ?
C4 C3 C8 C9 -177.9(2) . . . . ?
C4 C5 C6 C7 1.3(4) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
C6 C7 C8 C3 -0.6(3) . . . . ?
C6 C7 C8 C9 179.3(2) . . . . ?
C7 C8 C9 N2 177.3(2) . . . . ?
C7 C8 C9 N8 -4.5(3) . . . . ?
C8 C3 C4 C5 -1.7(3) . . . . ?
C9 N2 C2 N6 -0.5(3) . . . . ?
C9 N2 C2 C1 -179.75(17) . . . . ?
C9 N8 C10 N3 -5.2(4) . . . . ?
C9 N8 C10 C11 171.0(2) . . . . ?
C10 N3 C13 C12 7.5(3) . . . . ?
C10 N3 C13 C14 -174.5(2) . . . . ?
C10 N8 C9 N2 -7.1(4) . . . . ?
C10 N8 C9 C8 174.8(2) . . . . ?
C10 C11 C12 C13 27.7(3) . . . . ?
C10 C11 C12 C28 -87.2(3) . . . . ?
C10 C11 C12 C29 149.7(2) . . . . ?
C11 C12 C13 N3 -23.2(3) . . . . ?
C11 C12 C13 C14 158.9(3) . . . . ?
C12 C13 C14 C15 -178.7(3) . . . . ?
C13 N3 C10 N8 -171.1(2) . . . . ?
C13 N3 C10 C11 12.3(3) . . . . ?
C13 C14 C15 N4 -0.4(4) . . . . ?
C13 C14 C15 C16 -179.0(3) . . . . ?
C14 C15 C16 C17 -155.7(3) . . . . ?
C14 C15 C16 C30 87.5(3) . . . . ?
C14 C15 C16 C31 -32.8(4) . . . . ?
C15 N4 C18 N7 171.6(2) . . . . ?
C15 N4 C18 C17 -10.4(3) . . . . ?
C15 C16 C17 C18 -28.7(2) . . . . ?
C15 C16 C17 C32 -152.4(2) . . . . ?
C15 C16 C17 C33 81.7(2) . . . . ?
C16 C17 C18 N4 25.6(2) . . . . ?
C16 C17 C18 N7 -156.2(2) . . . . ?
C18 N4 C15 C14 170.6(2) . . . . ?
C18 N4 C15 C16 -10.6(3) . . . . ?
C18 N7 C19 N1 7.5(3) . . . . ?
C18 N7 C19 C20 -171.1(2) . . . . ?
C19 N1 C1 N5 3.6(3) . . . . ?
C19 N1 C1 C2 -178.51(17) . . . . ?
C19 N7 C18 N4 2.5(4) . . . . ?
C19 N7 C18 C17 -175.3(2) . . . . ?
C19 C20 C21 C22 177.0(2) . . . . ?
C19 C20 C25 N5 2.6(3) . . . . ?
C19 C20 C25 C24 -177.04(18) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
C21 C20 C25 N5 -179.19(18) . . . . ?
C21 C20 C25 C24 1.2(3) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C24 C25 N5 179.97(19) . . . . ?
C23 C24 C25 C20 -0.4(3) . . . . ?
C25 N5 C1 N1 -0.9(3) . . . . ?
C25 N5 C1 C2 -178.74(16) . . . . ?
C25 C20 C21 C22 -1.2(3) . . . . ?
C26 C11 C12 C13 151.2(3) . . . . ?
C26 C11 C12 C28 36.4(4) . . . . ?
C26 C11 C12 C29 -86.8(4) . . . . ?
C27 C11 C12 C13 -82.8(3) . . . . ?
C27 C11 C12 C28 162.3(2) . . . . ?
C27 C11 C12 C29 39.2(3) . . . . ?
C28 C12 C13 N3 93.0(3) . . . . ?
C28 C12 C13 C14 -84.8(3) . . . . ?
C29 C12 C13 N3 -146.9(2) . . . . ?
C29 C12 C13 C14 35.2(4) . . . . ?
C30 C16 C17 C18 85.2(2) . . . . ?
C30 C16 C17 C32 -38.5(3) . . . . ?
C30 C16 C17 C33 -164.5(2) . . . . ?
C31 C16 C17 C18 -151.4(2) . . . . ?
C31 C16 C17 C32 85.0(3) . . . . ?
C31 C16 C17 C33 -41.0(3) . . . . ?
C32 C17 C18 N4 150.1(2) . . . . ?
C32 C17 C18 N7 -31.6(3) . . . . ?
C33 C17 C18 N4 -89.2(2) . . . . ?
C33 C17 C18 N7 89.0(3) . . . . ?
C34 O1 C46 C41 30.7(2) . . . . ?
C34 O1 C46 C45 -148.66(16) . . . . ?
C34 C35 C36 C37 -0.2(3) . . . . ?
C34 C39 C40 C41 26.4(2) . . . . ?
C34 C39 C40 C47 148.99(18) . . . . ?
C34 C39 C40 C48 -91.6(2) . . . . ?
C35 P1 C49 C50 98.41(18) . . . . ?
C35 P1 C49 C54 -75.7(2) . . . . ?
C35 P1 C56 C57 162.62(17) . . . . ?
C35 P1 C56 C61 -21.3(2) . . . . ?
C35 C34 C39 C38 6.1(3) . . . . ?
C35 C34 C39 C40 -177.29(17) . . . . ?
C35 C36 C37 C38 3.0(3) . . . . ?
C36 C37 C38 C39 -1.4(3) . . . . ?
C37 C38 C39 C34 -3.0(3) . . . . ?
C37 C38 C39 C40 -179.44(19) . . . . ?
C38 C39 C40 C41 -157.19(18) . . . . ?
C38 C39 C40 C47 -34.6(3) . . . . ?
C38 C39 C40 C48 84.8(2) . . . . ?
C39 C34 C35 P1 171.41(15) . . . . ?
C39 C34 C35 C36 -4.5(3) . . . . ?
C39 C40 C41 C42 153.16(19) . . . . ?
C39 C40 C41 C46 -29.1(2) . . . . ?
C40 C41 C42 C43 178.0(2) . . . . ?
C40 C41 C46 O1 2.1(3) . . . . ?
C40 C41 C46 C45 -178.59(18) . . . . ?
C41 C42 C43 C44 0.6(4) . . . . ?
C42 C41 C46 O1 -179.95(17) . . . . ?
C42 C41 C46 C45 -0.7(3) . . . . ?
C42 C43 C44 C45 -1.0(3) . . . . ?
C43 C44 C45 P2 174.07(17) . . . . ?
C43 C44 C45 C46 0.6(3) . . . . ?
C44 C45 C46 O1 179.61(17) . . . . ?
C44 C45 C46 C41 0.3(3) . . . . ?
C45 P2 C63 C64 12.5(2) . . . . ?
C45 P2 C63 C68 -172.42(18) . . . . ?
C45 P2 C70 C71 -110.14(17) . . . . ?
C45 P2 C70 C75 73.4(2) . . . . ?
C46 O1 C34 C35 147.02(16) . . . . ?
C46 O1 C34 C39 -33.5(2) . . . . ?
C46 C41 C42 C43 0.2(3) . . . . ?
C47 C40 C41 C42 30.7(3) . . . . ?
C47 C40 C41 C46 -151.60(18) . . . . ?
C48 C40 C41 C42 -89.4(2) . . . . ?
C48 C40 C41 C46 88.3(2) . . . . ?
C49 P1 C35 C34 -163.37(15) . . . . ?
C49 P1 C35 C36 12.24(19) . . . . ?
C49 P1 C56 C57 56.65(19) . . . . ?
C49 P1 C56 C61 -127.3(2) . . . . ?
C49 C50 C51 C52 -0.2(4) . . . . ?
C50 C49 C54 C53 -1.0(3) . . . . ?
C50 C51 C52 O2 177.5(2) . . . . ?
C50 C51 C52 C53 -1.6(4) . . . . ?
C51 C52 C53 C54 2.2(4) . . . . ?
C52 C53 C54 C49 -0.8(4) . . . . ?
C54 C49 C50 C51 1.5(3) . . . . ?
C55 O2 C52 C51 -5.2(3) . . . . ?
C55 O2 C52 C53 174.0(2) . . . . ?
C56 P1 C35 C34 88.54(16) . . . . ?
C56 P1 C35 C36 -95.85(18) . . . . ?
C56 P1 C49 C50 -154.20(17) . . . . ?
C56 P1 C49 C54 31.7(2) . . . . ?
C56 C57 C58 C59 0.6(4) . . . . ?
C57 C56 C61 C60 0.2(4) . . . . ?
C57 C58 C59 O3 178.9(2) . . . . ?
C57 C58 C59 C60 -1.0(4) . . . . ?
C58 C59 C60 C61 0.9(4) . . . . ?
C59 C60 C61 C56 -0.6(4) . . . . ?
C61 C56 C57 C58 -0.2(3) . . . . ?
C62 O3 C59 C58 -177.1(2) . . . . ?
C62 O3 C59 C60 2.8(4) . . . . ?
C63 P2 C45 C44 109.87(19) . . . . ?
C63 P2 C45 C46 -76.65(17) . . . . ?
C63 P2 C70 C71 141.52(17) . . . . ?
C63 P2 C70 C75 -35.0(2) . . . . ?
C63 C64 C65 C66 -0.5(4) . . . . ?
C64 C63 C68 C67 1.6(4) . . . . ?
C64 C65 C66 O4 -177.2(3) . . . . ?
C64 C65 C66 C67 1.1(5) . . . . ?
C65 C66 C67 C68 -0.3(4) . . . . ?
C66 C67 C68 C63 -1.1(4) . . . . ?
C68 C63 C64 C65 -0.8(4) . . . . ?
C69 O4 C66 C65 174.9(3) . . . . ?
C69 O4 C66 C67 -3.2(4) . . . . ?
C70 P2 C45 C44 2.3(2) . . . . ?
C70 P2 C45 C46 175.74(15) . . . . ?
C70 P2 C63 C64 121.6(2) . . . . ?
C70 P2 C63 C68 -63.3(2) . . . . ?
C70 C71 C72 C73 0.7(3) . . . . ?
C71 C70 C75 C74 -2.2(3) . . . . ?
C71 C72 C73 O5 174.70(19) . . . . ?
C71 C72 C73 C74 -3.8(3) . . . . ?
C72 C73 C74 C75 3.9(3) . . . . ?
C73 C74 C75 C70 -0.9(3) . . . . ?
C75 C70 C71 C72 2.2(3) . . . . ?
C76 O5 C73 C72 -7.2(3) . . . . ?
C76 O5 C73 C74 171.4(2) . . . . ?
C77 S1 O6 Fe1 -146.05(16) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 248 electrons were found in a volume of 1003Å³ in 1 void per unit cell. 
This is consistent with the presence of 3[C4H8O] per formula unit which account for 240 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 -0.288 0.000 0.000 1002.8 247.6 '6 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2023-12-14
_olex2_date_sample_submission    2023-12-14
_olex2_submission_original_sample_id MH_341
_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 1.901
_oxdiff_exptl_absorpt_empirical_full_min 0.628
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
