Studying the cellular distribution of highly phototoxic platinated metalloporphyrins using isotope labelling.
Rubbiani, Riccardo; Wu, Wenyu; Naik, Anu; Larocca, Michele; Schneider, Lukas; Padrutt, Roxane; Babu, Vipin; König, Christiane; Hinger, Doris; Maake, Caroline; Ferrari, Stefano; Gasser, Gilles; Spingler, Bernhard; Chemical communications (Cambridge, England) 56 (2020) 14373–14376; doi:10.1039/d0cc05196a

data_7127751
_publ_section_title
;
 Studying the cellular distribution of highly phototoxic platinated
 metalloporphyrins using isotope labelling.
;
_journal_issue                   92
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14373
_journal_page_last               14376
_journal_paper_doi               10.1039/d0cc05196a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'C43 H55 Cl4 N17 O Pt4 Zn, 7(C3 H7 N O), 4(C24 H20 B)'
_chemical_formula_sum            'C160 H184 B4 Cl4 N24 O8 Pt4 Zn'
_chemical_formula_weight         3602.07
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-14 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                77.5748(8)
_cell_angle_beta                 80.9900(10)
_cell_angle_gamma                89.3233(12)
_cell_formula_units_Z            1
_cell_length_a                   12.1513(2)
_cell_length_b                   17.9898(2)
_cell_length_c                   19.21888(13)
_cell_measurement_reflns_used    76318
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      79.1180
_cell_measurement_theta_min      3.6600
_cell_volume                     4051.17(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     71.00  97.00   0.50    8.00    --  107.75 -94.00  60.00   52
  2  \w     83.00 106.50   0.50    8.00    --  107.75-111.00  60.00   47
  3  \w     84.00 109.00   0.50    8.00    --  107.75-111.00 120.00   50
  4  \w     70.00  96.00   0.50    8.00    --  107.75 -94.00 150.00   52
  5  \w     70.00 106.00   0.50    8.00    --  107.75 -94.00  90.00   72
  6  \w     73.00 106.00   0.50    8.00    --  107.75-111.00 150.00   66
  7  \w     73.00 105.00   0.50    8.00    --  107.75-111.00  90.00   64
  8  \w     67.00 102.00   0.50    8.00    --  107.75 -77.00  30.00   70
  9  \w     84.00 109.00   0.50    8.00    --  107.75-111.00   0.00   50
 10  \w     84.00 109.00   0.50    8.00    --  107.75-111.00 -30.00   50
 11  \w     66.00 109.00   0.50    8.00    --  107.75-111.00 -90.00   86
 12  \w     83.00 109.00   0.50    8.00    --  107.75-111.00-120.00   52
 13  \w     67.00 109.00   0.50    8.00    --  107.75-111.00-180.00   84
 14  \w     69.00  96.00   0.50    8.00    --  107.75 -77.00-180.00   54
 15  \w     70.00  96.00   0.50    8.00    --  107.75 -94.00-150.00   52
 16  \w     59.00 105.00   0.50    8.00    --  107.75 -77.00-150.00   92
 17  \w     61.00  95.00   0.50    8.00    --  107.75 -94.00-180.00   68
 18  \w     46.00 103.00   0.50    8.00    --  107.75 -77.00 -90.00  114
 19  \w     64.00 103.00   0.50    8.00    --  107.75 -77.00 -30.00   78
 20  \w     68.00 108.00   0.50    8.00    --  107.75-111.00 -60.00   80
 21  \w     55.00  81.00   0.50    8.00    --  107.75-111.00 -30.00   52
 22  \w     62.00 101.00   0.50    8.00    --  107.75 -94.00 -60.00   78
 23  \w     58.00  86.00   0.50    8.00    --  107.75 -77.00   0.00   56
 24  \w     56.00 106.00   0.50    8.00    --  107.75-112.00  62.14  100
 25  \w     39.00  67.00   0.50    8.00    --  107.75 -94.00  60.00   56
 26  \w     44.00  71.00   0.50    8.00    --  107.75 -61.00  60.00   54
 27  \w     40.00  70.00   0.50    8.00    --  107.75 -61.00  90.00   60
 28  \w     47.00  97.00   0.50    8.00    --  107.75 -94.00 120.00  100
 29  \w     31.00  73.00   0.50    2.00    --   51.06 -77.00 150.00   84
 30  \w     35.00  97.00   0.50    2.00    --   51.06-125.00  90.00  124
 31  \w     38.00  70.00   0.50    8.00    --  107.75 -61.00 150.00   64
 32  \w     37.00  75.00   0.50    8.00    --  107.75 -77.00 150.00   76
 33  \w     33.00  61.00   0.50    8.00    --  107.75-111.00 120.00   56
 34  \w     39.00  66.00   0.50    8.00    --  107.75-111.00 150.00   54
 35  \w     37.00  69.00   0.50    8.00    --  107.75 -61.00 120.00   64
 36  \w     33.00  62.00   0.50    8.00    --  107.75 -94.00  90.00   58
 37  \w     33.00  83.00   0.50    8.00    --  107.75 -94.00  30.00  100
 38  \w     37.00  70.00   0.50    8.00    --  107.75 -61.00 -60.00   66
 39  \w     63.00  99.00   0.50    8.00    --  107.75 -94.00 -90.00   72
 40  \w     32.00 100.00   0.50    8.00    --  107.75 -94.00-120.00  136
 41  \w     37.00  63.00   0.50    8.00    --  107.75-111.00-120.00   52
 42  \w     33.00 108.00   0.50    8.00    --  107.75-111.00-150.00  150
 43  \w     38.00  70.00   0.50    8.00    --  107.75 -61.00 -90.00   64
 44  \w     37.00 106.00   0.50    8.00    --  107.75 -94.00 -30.00  138
 45  \w    107.00 134.00   0.50    8.00    --  107.75  15.00-180.00   54
 46  \w    148.00 177.00   0.50    8.00    --  107.75  15.00-180.00   58
 47  \w    143.00 178.00   0.50    8.00    --  107.75  33.00 -76.00   70
 48  \w    143.00 174.00   0.50    8.00    --  107.75  30.00   0.00   62
 49  \w    125.00 176.00   0.50    8.00    --  107.75  15.00 -30.00  102
 50  \w    132.00 159.00   0.50    8.00    --  107.75  15.00-120.00   54
 51  \w    106.00 177.00   0.50    8.00    --  107.75  30.00 -90.00  142
 52  \w    110.00 138.00   0.50    8.00    --  107.75  30.00   0.00   56
 53  \w    114.00 162.00   0.50    8.00    --  107.75  61.00  30.00   96
 54  \w    109.00 150.00   0.50    8.00    --  107.75  15.00 120.00   82
 55  \w    103.00 167.00   0.50    8.00    --  107.75  15.00  60.00  128
 56  \w     99.00 138.00   0.50    8.00    --  107.75  33.00 -76.00   78
 57  \w     97.00 136.00   0.50    8.00    --  107.75  45.00   0.00   78
 58  \w    106.00 177.00   0.50    8.00    --  107.75  30.00 -60.00  142
 59  \w    126.00 151.00   0.50    8.00    --  107.75 111.00-120.00   50
 60  \w     94.00 178.00   0.50    8.00    --  107.75  61.00-150.00  168
 61  \w    102.00 129.00   0.50    8.00    --  107.75  15.00-120.00   54
 62  \w     65.00 125.00   0.50    2.00    --   51.06  33.00 -76.00  120
 63  \w    103.00 171.00   0.50    8.00    --  107.75 111.00 120.00  136
 64  \w    -12.00  25.00   0.50    2.00    --   51.06 -19.00 -30.00   74
 65  \w    -25.00  24.00   0.50    2.00    --   51.06 -33.00 125.00   98
 66  \w    -36.00  25.00   0.50    2.00    --  -51.06  33.00 -76.00  122
 67  \w    -37.00 -11.00   0.50    8.00    --  -86.25  33.00 -76.00   52
 68  \w    -65.00 -10.00   0.50    8.00    --  -86.25 111.00   0.00  110
 69  \w   -126.00 -43.00   0.50    2.00    --  -51.06 -33.00 125.00  166
 70  \w    -87.00 -36.00   0.50    2.00    --  -51.06 -77.00-180.00  102
 71  \w   -118.00 -93.00   0.50    2.00    --  -51.06 -77.00-180.00   50
 72  \w   -108.00 -32.00   0.50    2.00    --  -51.06 -77.00-120.00  152
 73  \w   -111.00 -86.00   0.50    2.00    --  -51.06-125.00-180.00   50
 74  \w   -115.00 -90.00   0.50    8.00    --  -86.25 -33.00 125.00   50
 75  \w    -38.00 -13.00   0.50    8.00    --  -86.25  33.00 -76.00   50
 76  \w    -63.00 -33.00   0.50    2.00    --    6.00 162.00-122.61   60
 77  \w    -63.00 -37.00   0.50    2.00    --   14.00 171.00 148.77   52
 78  \w    -13.00  22.00   0.50    2.00    --   18.00  99.00 112.58   70
 79  \w     -2.00  23.00   0.50    2.00    --   30.00  99.00 -10.30   50
 80  \w     -1.00  24.00   0.50    2.00    --   30.00  98.00-137.40   50
 81  \w     10.00  35.00   0.50    2.00    --   38.00  91.00-102.60   50
 82  \w     16.00  41.00   0.50    2.00    --   42.00  88.00 -22.30   50
 83  \w     16.00  41.00   0.50    2.00    --   42.00  87.00 160.33   50
 84  \w     16.00  41.00   0.50    2.00    --   42.00  87.00  60.15   50
 85  \w    -55.00 -28.00   0.50    2.00    --  -50.00 -80.00  41.62   54
 86  \w     28.00  54.00   0.50    2.00    --   50.00  79.00-134.95   52
 87  \w    -77.00 -45.00   0.50    2.00    --  -51.06 -19.00 -30.00   64
 88  \w    -94.00 -48.00   0.50    2.00    --  -51.06 -19.00  30.00   92
 89  \w   -122.00 -87.00   0.50    2.00    --  -51.06 -19.00 -30.00   70
 90  \w    -80.00 -42.00   0.50    2.00    --  -51.06 -19.00 120.00   76
 91  \w    -57.00 -31.00   0.50    2.00    --  -54.00 -80.00   2.93   52
 92  \w   -108.00 -73.00   0.50    2.00    --  -54.00 -80.00   2.93   70
 93  \w     32.00  59.00   0.50    2.00    --   54.00  79.00 118.80   54
 94  \w    -87.00 -36.00   0.50    2.00    --  -58.00 -78.00 150.91  102
 95  \w    -63.00 -36.00   0.50    2.00    --  -58.00 -77.00 123.94   54
 96  \w     36.00  62.00   0.50    2.00    --   58.00  78.00-103.26   52
 97  \w     37.00  63.00   0.50    2.00    --   58.00  77.00  73.34   52
 98  \w     36.00  62.00   0.50    2.00    --   58.00  79.00 -84.45   52
 99  \w     41.00  68.00   0.50    2.00    --   62.00  79.00 123.79   54
100  \w     43.00  71.00   0.50    2.00    --   62.00  73.00-165.99   56
101  \w     44.00  71.00   0.50    2.00    --   66.00  79.00  94.51   54
102  \w     47.00  73.00   0.50    2.00    --   66.00  72.00 -50.30   52
103  \w     47.00  74.00   0.50    2.00    --   66.00  73.00 -17.84   54
104  \w     44.00  74.00   0.50    2.00    --   66.00  78.00  -9.83   60
105  \w     43.00  69.00   0.50    2.00    --   66.00  80.00  66.22   52
106  \w     47.00  73.00   0.50    2.00    --   66.00  72.00 -32.57   52
107  \w     44.00  70.00   0.50    2.00    --   66.00  79.00 147.24   52
108  \w     44.00  70.00   0.50    2.00    --   66.00  78.00   9.84   52
109  \w     48.00  76.00   0.50    2.00    --   70.00  78.00-151.77   56
110  \w     48.00  74.00   0.50    2.00    --   70.00  79.00 175.28   52
111  \w     48.00  74.00   0.50    2.00    --   70.00  78.00-167.47   52
112  \w    105.00 132.00   0.50    2.00    --   70.00  80.00 -83.04   54
113  \w     48.00  74.00   0.50    2.00    --   70.00  79.00-118.30   52
114  \w     48.00  74.00   0.50    2.00    --   70.00  79.00  20.19   52
115  \w     47.00  73.00   0.50    2.00    --   70.00  80.00 -83.04   52
116  \w    -78.00 -52.00   0.50    8.00    --  -74.00 -77.00  30.73   52
117  \w    -83.00 -57.00   0.50    8.00    --  -78.00 -75.00  67.10   52
118  \w    -83.00 -57.00   0.50    8.00    --  -78.00 -75.00-137.82   52
119  \w    -83.00 -57.00   0.50    8.00    --  -78.00 -76.00-106.81   52
120  \w    -86.00 -60.00   0.50    8.00    --  -82.00 -77.00 -79.81   52
121  \w    -89.00 -64.00   0.50    8.00    --  -86.00 -77.00  64.48   50
122  \w    -90.00 -64.00   0.50    8.00    --  -86.00 -77.00-104.79   52
123  \w   -157.00-131.00   0.50    8.00    --  -86.00 -77.00  64.48   52
124  \w    -91.00 -64.00   0.50    8.00    --  -86.00 -77.00 -82.43   54
125  \w    -90.00 -64.00   0.50    8.00    --  -86.00 -77.00  33.64   52
126  \w    -91.00 -65.00   0.50    8.00    --  -86.25 -77.00-150.00   52
127  \w    -90.00 -64.00   0.50    8.00    --  -86.25 -78.00 133.41   52
128  \w    -94.00 -65.00   0.50    8.00    --  -86.25 -76.00  -8.58   58
129  \w    -92.00 -65.00   0.50    8.00    --  -86.25 -77.00  90.00   54
130  \w   -146.00-121.00   0.50    8.00    --  -86.25 -73.00-142.94   50
131  \w    -92.00 -65.00   0.50    8.00    --  -86.25 -77.00 154.75   54
132  \w   -137.00-111.00   0.50    8.00    --  -86.25 -77.00 154.75   52
133  \w    -91.00 -66.00   0.50    8.00    --  -86.25 -73.00-142.94   50
134  \w    -92.00 -66.00   0.50    8.00    --  -86.25 -73.00-172.78   52
135  \w   -145.00-119.00   0.50    8.00    --  -86.25 -80.00 172.21   52
136  \w    -91.00 -65.00   0.50    8.00    --  -86.25 -77.00-180.00   52
137  \w    -88.00 -63.00   0.50    8.00    --  -86.25 -80.00 172.21   50
138  \w    -92.00 -66.00   0.50    8.00    --  -86.25 -75.00 -20.13   52
139  \w   -104.00 -65.00   0.50    8.00    --  -86.25 -76.00 -45.95   78
140  \w    -90.00 -64.00   0.50    8.00    --  -86.25 -80.00  49.42   52
141  \w    -92.00 -65.00   0.50    8.00    --  -86.25 -76.00   3.71   54
142  \w    -92.00 -65.00   0.50    8.00    --  -86.25 -76.00 104.00   54
143  \w   -158.00-130.00   0.50    8.00    --  -86.25 -76.00   3.71   56
144  \w    -88.00 -63.00   0.50    8.00    --  -86.25 -80.00 151.50   50
145  \w   -144.00-118.00   0.50    8.00    --  -86.25 -80.00 151.50   52
146  \w    -91.00 -65.00   0.50    8.00    --  -86.25 -77.00 -60.00   52
147  \w   -157.00-130.00   0.50    8.00    --  -86.25 -77.00 -60.00   54
148  \w    -91.00 -65.00   0.50    8.00    --  -86.25 -77.00 120.00   52
149  \w    -91.00 -65.00   0.50    8.00    --  -86.25 -77.00  19.48   52
150  \w    -92.00 -65.00   0.50    8.00    --  -86.25 -77.00 -30.00   54
151  \w    118.00 144.00   0.50    8.00    --   90.00  71.00 126.87   52
152  \w     71.00  97.00   0.50    8.00    --   90.00  71.00 126.87   52
153  \w    129.00 158.00   0.50    8.00    --   94.00  78.00 -37.08   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0661354000
_diffrn_orient_matrix_UB_12      -0.0690253000
_diffrn_orient_matrix_UB_13      0.0322587000
_diffrn_orient_matrix_UB_21      0.0868944000
_diffrn_orient_matrix_UB_22      0.0540895000
_diffrn_orient_matrix_UB_23      0.0145329000
_diffrn_orient_matrix_UB_31      -0.0675404000
_diffrn_orient_matrix_UB_32      -0.0017841000
_diffrn_orient_matrix_UB_33      0.0752163000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            144826
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.096
_diffrn_reflns_theta_min         3.684
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.556
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       needle
_exptl_crystal_F_000             1806
_exptl_crystal_recrystallization_method 'under oil'
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.611
_refine_diff_density_min         -2.481
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         17213
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0684
_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/[\s^2^(Fo^2^)+(0.1131P)^2^+22.6984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.1964
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15220
_reflns_number_total             17213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05196a2.cif
_cod_data_source_block           bs200109_tptzn4pyp_uo_26600_b4_cut
_cod_original_cell_volume        4051.16(9)
_cod_database_code               7127751
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C158 H140 B4 Cl4 N21 O11 Pt4 Zn '
_shelx_estimated_absorpt_t_max   0.805
_shelx_estimated_absorpt_t_min   0.195
_diffrn_oxdiff_digest_frames
;
01f7afafe5594fc725475cd3b9f546affd1286317d7
;
_diffrn_oxdiff_digest_hkl
;
012ec15659bc2507053edc72d89e4196d5f3af
;
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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, All C(H,H,H,H,H,H) groups, All N(H,H,H) groups
2. Restrained distances
 N40B-C40B = N40B-C41B
 1.43 with sigma of 0.02
 N40-C42 = C41-N40
 1.43 with sigma of 0.02
 C39-O38
 1.28 with sigma of 0.02
 C41-C39
 2.35 with sigma of 0.02
 C32B-N30
 1.48 with sigma of 0.02
3. Restrained planarity
 O38, C39B, N40B, C40B, C41B
 with sigma of 0.1
 O38, C39, N40, C41, C42
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N30 \\sim N30B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C41B \\sim C42: within 4A with sigma of 0.002 and sigma for terminal atoms of
0.004
C32 \\sim C32B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
5. Rigid body (RIGU) restrains
 C89, C90, C91, C92, C93, C94
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N25, C24, C26, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, C82, C81, C80, C79, C78
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(N30B)=Sof(H29A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32B)=Sof(H32D)=
 Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(N30)=Sof(H29)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=FVAR(1)
 Sof(C40B)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C39B)=Sof(H39B)=Sof(C41B)=
 Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(N40B)=1-FVAR(2)
 Sof(N40)=Sof(C39)=Sof(H39)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C41)=
 Sof(H41D)=Sof(H41E)=Sof(H41F)=FVAR(2)
 Fixed Sof: Zn1(0.5) O23(0.5) O101(0.5) N25(0.5) N103(0.5) C24(0.5) H24(0.5)
 C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5)
 C102(0.5) H102(0.5) C104(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C105(0.5)
 H10D(0.5) H10E(0.5) H10F(0.5)
7.a Me refined with riding coordinates:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C31(H31D,H31E,H31F), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C32B(H32D,H32E,H32F), C40B(H40A,H40B,H40C),
 C42(H42A,H42B,H42C), C104(H10A,H10B,H10C), C105(H10D,H10E,H10F), C41B(H41A,
 H41B,H41C), C41(H41D,H41E,H41F)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C29(H29), C29(H29A),
 C34(H34), C39(H39), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59),
  C60(H60), C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67),
 C68(H68), C69(H69), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C78(H78),
  C79(H79), C80(H80), C81(H81), C82(H82), C84(H84), C85(H85), C86(H86),
 C87(H87), C88(H88), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C96(H96),
  C97(H97), C98(H98), C99(H99), C100(H100), C102(H102), C39B(H39B)
7.c Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N4(H4A,H4B,H4C), N5(H5A,H5B,H5C), N6(H6A,H6B,H6C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C)
;
_shelx_res_checksum              7686
_shelx_hkl_checksum              1792
_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 2.214
_oxdiff_exptl_absorpt_empirical_full_min 0.433