# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_126lglg24_auto
_database_code_depnum_ccdc_archive 'CCDC 2385165'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-09-19 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-09-10
_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        ?
_chemical_formula_moiety         'C36 H51 B N4 O2 Zn'
_chemical_formula_sum            'C36 H51 B N4 O2 Zn'
_chemical_formula_weight         647.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H10 Zn1'
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'
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'
Zn Zn -1.5491 0.6778 '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                   13.88904(6)
_cell_length_b                   26.07802(12)
_cell_length_c                   20.16258(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.9187(4)
_cell_angle_gamma                90
_cell_volume                     7293.39(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    134879
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8510
_cell_measurement_theta_min      2.7350
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0200
_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       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            325188
_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         76.222
_diffrn_reflns_theta_min         2.772
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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      9.00  48.00   0.50    5.00    --   56.98 -45.00   0.00   78
  2  ω      7.00  34.00   0.50    5.00    --   56.98 -30.00 -90.00   54
  3  ω     26.00  72.00   0.50    5.00    --   56.98 -94.00-150.00   92
  4  ω     62.00  89.00   0.50    5.00    --   56.98  45.00 -60.00   54
  5  ω     79.00 105.00   0.50    5.00    --   69.64  45.00 120.00   52
  6  ω     21.00  47.00   0.50    5.00    --   69.64 -45.00-120.00   52
  7  ω     78.00 120.00   0.50    5.00    --   69.64  45.00   0.00   84
  8  ω     29.00  68.00   0.50    5.00    --   69.64 -94.00  60.00   78
  9  ω     30.00  81.00   0.50    5.00    --   69.64 -94.00 -30.00  102
 10  ω     80.00 121.00   0.50    5.00    --   69.64  45.00-150.00   82
 11  ω     80.00 116.00   0.50    5.00    --   69.64  61.00  90.00   72
 12  ω     80.00 115.00   0.50    5.00    --   69.64  45.00 150.00   70
 13  ω     54.00 105.00   0.50    5.00    --   84.06-111.00  30.00  102
 14  ω     41.00  66.00   0.50    5.00    --   84.06 -61.00 -60.00   50
 15  ω     37.00  62.00   0.50    5.00    --   84.06 -61.00 -30.00   50
 16  ω     43.00  68.00   0.50    5.00    --   84.06 -77.00 -60.00   50
 17  ω     37.00  64.00   0.50    5.00    --   84.06 -61.00 -90.00   54
 18  ω     53.00  78.00   0.50    5.00    --   84.06 -77.00 -30.00   50
 19  ω     37.00  62.00   0.50    5.00    --   84.06 -61.00  30.00   50
 20  ω     57.00  83.00   0.50    5.00    --   84.06 -94.00 -30.00   52
 21  ω     41.00  76.00   0.50    5.00    --   84.06 -94.00-180.00   70
 22  ω     43.00  68.00   0.50    5.00    --   84.06 -77.00   0.00   50
 23  ω     93.00 133.00   0.50    5.00    --   84.06  45.00  60.00   80
 24  ω     96.00 125.00   0.50    5.00    --   84.06  45.00   0.00   58
 25  ω     40.00  68.00   0.50    5.00    --   84.06 -61.00 120.00   56
 26  ω     38.00  72.00   0.50    5.00    --   84.06 -61.00   0.00   68
 27  ω     73.00 126.00   0.50    5.00    --   86.75  25.00-171.71  106
 28  ω     56.00  94.00   0.50    5.00    --   86.75  17.00 -10.66   76
 29  ω     49.00  80.00   0.50    5.00    --   86.75   8.00 -90.64   62
 30  ω    102.00 128.00   0.50    5.00    --   86.75  22.00  96.85   52
 31  ω     57.00  96.00   0.50    5.00    --   86.75  22.00  96.85   78
 32  ω     41.00  92.00   0.50    5.00    --   86.75  -2.00  48.89  102
 33  ω    105.00 130.00   0.50    5.00    --   86.75  -1.00 140.72   50
 34  ω     43.00  83.00   0.50    5.00    --   86.75  -1.00 140.72   80
 35  ω     53.00 138.00   0.50    5.00    --   86.75  22.00  30.26  170
 36  ω     65.00 133.00   0.50    5.00    --   86.75  24.00 -92.97  136
 37  ω      4.00  29.00   0.50    5.00    --   56.98 -30.00 -30.00   50
 38  ω      7.00  33.00   0.50    5.00    --   56.98 -30.00-180.00   52
 39  ω      9.00  37.00   0.50    5.00    --   56.98 -30.00  30.00   56
 40  ω     44.00  71.00   0.50    5.00    --   56.98 -94.00  90.00   54
 41  ω     27.00  68.00   0.50    5.00    --   56.98 -94.00 120.00   82
 42  ω     47.00 101.00   0.50    5.00    --   69.64-125.00-150.00  108
 43  ω     27.00  71.00   0.50    5.00    --   69.64 -94.00 -90.00   88
 44  ω     89.00 114.00   0.50    5.00    --   69.64   0.00 -30.00   50
 45  ω     35.00  63.00   0.50    5.00    --   69.64   0.00 -30.00   56
 46  ω     78.00 103.00   0.50    5.00    --   69.64-125.00 -60.00   50
 47  ω     81.00 107.00   0.50    5.00    --   69.64  45.00-180.00   52
 48  ω     77.00 103.00   0.50    5.00    --   69.64-125.00  90.00   52
 49  ω     23.00  49.00   0.50    5.00    --   69.64-125.00 -60.00   52
 50  ω     73.00 105.00   0.50    5.00    --   84.06-111.00 120.00   64
 51  ω     55.00  91.00   0.50    5.00    --   84.06 -94.00  60.00   72
 52  ω     52.00 108.00   0.50    5.00    --   84.06-111.00  60.00  112
 53  ω     76.00 104.00   0.50    5.00    --   84.06-111.00 -30.00   56
 54  ω     40.00  72.00   0.50    5.00    --   84.06-111.00 -30.00   64
 55  ω     46.00  72.00   0.50    5.00    --   84.06-111.00 120.00   52
 56  ω     78.00 108.00   0.50    5.00    --   84.06-111.00-120.00   60
 57  ω     56.00  82.00   0.50    5.00    --   84.06 -94.00 -60.00   52
 58  ω     70.00 108.00   0.50    5.00    --   84.06-111.00-180.00   76
 59  ω     51.00  77.00   0.50    5.00    --   84.06 -94.00  90.00   52
 60  ω     55.00  80.00   0.50    5.00    --   84.06 -77.00 -90.00   50
 61  ω     98.00 124.00   0.50    5.00    --   84.06  30.00-150.00   52
 62  ω     74.00 108.00   0.50    5.00    --   84.06-111.00 -90.00   68
 63  ω     41.00  69.00   0.50    5.00    --   84.06 -61.00-150.00   56
 64  ω     82.00 108.00   0.50    5.00    --   84.06-111.00   0.00   52
 65  ω     96.00 122.00   0.50    5.00    --   84.06  45.00 120.00   52
 66  ω     41.00  66.00   0.50    5.00    --   84.06 -94.00-150.00   50
 67  ω     53.00  79.00   0.50    5.00    --   84.06 -77.00-180.00   52
 68  ω     43.00  87.00   0.50    5.00    --   84.06 -77.00 120.00   88
 69  ω     47.00  73.00   0.50    5.00    --   84.06 -77.00-150.00   52
 70  ω     98.00 124.00   0.50    5.00    --   84.06 178.00 -90.00   52
 71  ω     48.00  83.00   0.50    5.00    --   84.06 178.00-120.00   70
 72  ω     44.00  69.00   0.50    5.00    --   84.06 -61.00  30.00   50
 73  ω     72.00 108.00   0.50    5.00    --   84.06-111.00 150.00   72
 74  ω     42.00  68.00   0.50    5.00    --   84.06 -94.00  30.00   52
 75  ω     91.00 117.00   0.50    5.00    --   84.06 178.00-120.00   52
 76  ω     77.00 106.00   0.50    5.00    --   84.06-111.00-150.00   58
 77  ω     50.00  76.00   0.50    5.00    --   84.06 -77.00  90.00   52
 78  ω     80.00 106.00   0.50    5.00    --   84.06  30.00-120.00   52
 79  ω    112.00 137.00   0.50    5.00    --   84.06  30.00 -90.00   50
 80  ω     60.00  85.00   0.50    5.00    --   84.06 -94.00-120.00   50
 81  ω     75.00 110.00   0.50    5.00    --   84.06  15.00 150.00   70
 82  ω     74.00  99.00   0.50    5.00    --   84.06 -94.00 -30.00   50
 83  ω     95.00 121.00   0.50    5.00    --   84.06 178.00-150.00   52
 84  ω     50.00  76.00   0.50    5.00    --   86.75  -2.00 110.00   52
 85  ω     70.00 116.00   0.50    5.00    --   86.75   8.00  74.46   92
 86  ω     99.00 125.00   0.50    5.00    --   86.75  -2.00 110.00   52
 87  ω     91.00 116.00   0.50    5.00    --   86.75  49.00 154.17   50
 88  ω     42.00 107.00   0.50    5.00    --   86.75-107.00 -70.21  130
 89  ω    -39.00 -13.00   0.50    5.00    --   -6.75 -48.00 -11.65   52
 90  ω      6.00  35.00   0.50    5.00    --   -6.75  61.00-120.00   58
 91  ω      4.00  40.00   0.50    5.00    --   -6.75  61.00  90.00   72
 92  ω     -3.00  23.00   0.50    5.00    --   -6.75  61.00-180.00   52
 93  ω     -9.00  16.00   0.50    5.00    --   10.00 101.00-153.66   50
 94  ω     -9.00  16.00   0.50    5.00    --   10.00 101.00 -73.12   50
 95  ω     -4.00  21.50   0.50    5.00    --   14.00 100.00 -19.14   51
 96  ω     -4.00  21.00   0.50    5.00    --   14.00 100.00 129.16   50
 97  ω     16.00  41.00   0.50    5.00    --   26.00  87.00-158.80   50
 98  ω     13.00  38.00   0.50    5.00    --   26.00  92.00  96.20   50
 99  ω     13.00  40.00   0.50    5.00    --   26.00  92.00 -59.14   54
100  ω     16.00  41.00   0.50    5.00    --   26.00  87.00  32.15   50
101  ω     17.00  42.00   0.50    5.00    --   26.00  86.00-117.09   50
102  ω     27.00  52.00   0.50    5.00    --   30.00  77.00 161.88   50
103  ω     27.00  52.00   0.50    5.00    --   30.00  76.00-118.66   50
104  ω     32.00  57.00   0.50    5.00    --   34.00  74.00  64.32   50
105  ω     32.00  57.00   0.50    5.00    --   34.00  75.00-162.59   50
106  ω     32.00  57.00   0.50    5.00    --   34.00  74.00 118.76   50
107  ω     36.00  61.00   0.50    5.00    --   38.00  74.00  -0.68   50
108  ω     36.00  61.00   0.50    5.00    --   38.00  74.00 -65.79   50
109  ω     35.00  60.00   0.50    5.00    --   38.00  77.00 -27.00   50
110  ω     35.00  60.00   0.50    5.00    --   38.00  77.00 -51.22   50
111  ω     40.00  65.00   0.50    5.00    --   42.00  75.00-114.46   50
112  ω     39.00  64.00   0.50    5.00    --   42.00  77.00-156.87   50
113  ω     39.00  64.00   0.50    5.00    --   42.00  76.00  13.72   50
114  ω     39.00  64.00   0.50    5.00    --   42.00  76.00  28.56   50
115  ω     39.00  64.00   0.50    5.00    --   42.00  77.00  82.73   50
116  ω     43.00  68.00   0.50    5.00    --   46.00  76.00 -28.46   50
117  ω     43.00  68.00   0.50    5.00    --   46.00  77.00 -76.11   50
118  ω     43.00  68.00   0.50    5.00    --   46.00  76.00-102.47   50
119  ω     43.00  68.00   0.50    5.00    --   46.00  77.00 129.30   50
120  ω     44.00  69.00   0.50    5.00    --   46.00  74.00  75.93   50
121  ω     44.00  69.00   0.50    5.00    --   46.00  75.00 102.66   50
122  ω     43.00  68.00   0.50    5.00    --   46.00  76.00 118.74   50
123  ω     47.00  72.00   0.50    5.00    --   50.00  77.00  45.46   50
124  ω     47.00  72.00   0.50    5.00    --   50.00  77.00 165.51   50
125  ω     47.00  72.00   0.50    5.00    --   50.00  76.00-139.03   50
126  ω     50.00  75.00   0.50    5.00    --   50.00  72.00-156.59   50
127  ω     47.00  72.00   0.50    5.00    --   50.00  77.00 147.66   50
128  ω     48.00  73.00   0.50    5.00    --   50.00  74.00 -18.80   50
129  ω     48.00  73.00   0.50    5.00    --   50.00  74.00-105.27   50
130  ω     52.00  77.00   0.50    5.00    --   54.00  74.00  -3.73   50
131  ω     51.00  76.00   0.50    5.00    --   54.00  77.00 -66.33   50
132  ω      4.00  33.00   0.50    5.00    --   56.98 -30.00 -60.00   58
133  ω     21.00  89.00   0.50    5.00    --   56.98  15.00 120.00  136
134  ω      8.00  33.00   0.50    5.00    --   56.98 -30.00 150.00   50
135  ω      4.00  37.00   0.50    5.00    --   56.98 -30.00  90.00   66
136  ω      4.00  29.00   0.50    5.00    --   56.98 -30.00   0.00   50
137  ω     59.00  84.00   0.50    5.00    --   58.00  68.00  33.41   50
138  ω     58.00  83.00   0.50    5.00    --   58.00  72.00  18.19   50
139  ω     55.00  80.00   0.50    5.00    --   58.00  77.00-102.13   50
140  ω     60.00  85.00   0.50    5.00    --   58.00  65.00 162.24   50
141  ω     57.00  82.00   0.50    5.00    --   58.00  73.00 -73.59   50
142  ω     58.00  83.00   0.50    5.00    --   58.00  72.00  86.44   50
143  ω     58.00  83.00   0.50    5.00    --   58.00  71.00-141.16   50
144  ω     63.00  88.00   0.50    5.00    --   62.00  70.00  -1.51   50
145  ω     63.00  88.00   0.50    5.00    --   62.00  70.00 116.04   50
146  ω     62.00  87.00   0.50    5.00    --   62.00  72.00  97.97   50
147  ω     63.00  88.00   0.50    5.00    --   62.00  69.00 -21.47   50
148  ω     64.00  89.00   0.50    5.00    --   66.00  74.00  68.84   50
149  ω     66.00  91.00   0.50    5.00    --   66.00  72.00-161.05   50
150  ω     64.00  89.00   0.50    5.00    --   66.00  74.00 159.93   50
151  ω     64.00  89.00   0.50    5.00    --   66.00  74.00-107.86   50
152  ω     64.00  89.00   0.50    5.00    --   66.00  74.00  53.96   50
153  ω     66.00  91.00   0.50    5.00    --   66.00  72.00-129.31   50
154  ω     64.00  89.00   0.50    5.00    --   66.00  75.00 -63.21   50
155  ω     66.00  91.00   0.50    5.00    --   69.64  77.00-180.00   50
156  ω     66.00  91.00   0.50    5.00    --   69.64  77.00   0.00   50
157  ω     66.00  91.00   0.50    5.00    --   69.64  77.00  90.00   50
158  ω     19.00  45.00   0.50    5.00    --   69.64 -45.00  60.00   52
159  ω     66.00  91.00   0.50    5.00    --   69.64  77.00 120.00   50
160  ω     66.00 103.00   0.50    5.00    --   69.64  77.00-150.00   74
161  ω     66.00  91.00   0.50    5.00    --   69.64  77.00  30.00   50
162  ω     66.00 109.00   0.50    5.00    --   69.64  77.00 -60.00   86
163  ω     66.00  91.00   0.50    5.00    --   69.64  77.00 -90.00   50
164  ω     19.00  47.00   0.50    5.00    --   69.64 -45.00 120.00   56
165  ω     66.00  91.00   0.50    5.00    --   69.64  77.00 -30.00   50
166  ω     77.00 102.00   0.50    5.00    --   74.00  59.00 -81.40   50
167  ω     89.00 124.00   0.50    5.00    --   84.06  45.00 150.00   70
168  ω     63.00  99.00   0.50    5.00    --   84.06 178.00-180.00   72
169  ω     72.00  98.00   0.50    5.00    --   84.06 178.00 -30.00   52
170  ω     89.00 114.00   0.50    5.00    --   84.06  45.00-120.00   50
171  ω     72.00  98.00   0.50    5.00    --   84.06 178.00  90.00   52
172  ω     89.00 119.00   0.50    5.00    --   84.06  45.00 -60.00   60
173  ω     90.00 117.00   0.50    5.00    --   84.06  45.00-180.00   54
174  ω     71.00  97.00   0.50    5.00    --   84.06 178.00 120.00   52
175  ω     89.00 114.00   0.50    5.00    --   84.06  45.00 -90.00   50
176  ω     57.00 105.00   0.50    5.00    --   84.06 178.00  60.00   96
177  ω     71.00  97.00   0.50    5.00    --   84.06 178.00 150.00   52
178  ω     89.00 123.00   0.50    5.00    --   84.06  45.00  30.00   68
179  ω     98.00 124.00   0.50    5.00    --   84.06   0.00  30.00   52
180  ω     89.00 114.00   0.50    5.00    --   84.06  45.00 -30.00   50
181  ω     42.00  83.00   0.50    5.00    --   84.06   0.00  30.00   82
182  ω     89.00 114.00   0.50    5.00    --   84.06  45.00 120.00   50
183  ω     89.00 114.00   0.50    5.00    --   84.06  45.00   0.00   50
184  ω     53.00  99.00   0.50    5.00    --   84.06 178.00   0.00   92
185  ω     89.00 114.00   0.50    5.00    --   84.06  45.00  90.00   50
186  ω     73.00  99.00   0.50    5.00    --   84.06 178.00 -90.00   52
187  ω     74.00 101.00   0.50    5.00    --   84.06 178.00 -60.00   54
188  ω     81.00 107.00   0.50    5.00    --   84.06 178.00  30.00   52
189  ω     84.00 117.00   0.50    5.00    --   84.06 178.00-120.00   66
190  ω     89.00 114.00   0.50    5.00    --   84.06  45.00-150.00   50
191  ω     83.00 109.00   0.50    5.00    --   84.06 178.00-150.00   52
192  ω     60.00 130.00   0.50    5.00    --   86.75   2.00 -71.33  140
193  ω     88.00 113.00   0.50    5.00    --   86.75  35.00 124.82   50
194  ω     44.00 108.00   0.50    5.00    --   86.75   2.00-137.13  128
;
_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      -0.0057779000
_diffrn_orient_matrix_UB_12      -0.0486861000
_diffrn_orient_matrix_UB_13      -0.0432840000
_diffrn_orient_matrix_UB_21      -0.1105445000
_diffrn_orient_matrix_UB_22      0.0051741000
_diffrn_orient_matrix_UB_23      -0.0067196000
_diffrn_orient_matrix_UB_31      0.0088979000
_diffrn_orient_matrix_UB_32      0.0330426000
_diffrn_orient_matrix_UB_33      -0.0627489000
_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                13214
_reflns_number_total             15080
_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 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         15080
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.079
_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)+(0.0619P)²+3.0977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1124
_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:
 C34(H34), C66(H66), C33(H33), C31(H31), C69(H69), C67(H67), C44(H44), C3(H3),
 C39(H39), C17(H17), C70(H70), C30(H30), C46(H46), C19(H19), C8(H8), C55(H55),
 C53(H53), C10(H10)
2.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C1(H1A,H1B,H1C), C50(H50A,H50B,H50C), C14(H14A,H14B,
 H14C), C57(H57A,H57B,H57C), C22(H22A,H22B,H22C), C71(H71A,H71B,H71C), C21(H21A,
 H21B,H21C), C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C36(H36A,H36B,H36C),
 C37(H37A,H37B,H37C), C5(H5A,H5B,H5C), C23(H23A,H23B,H23C), C59(H59A,H59B,H59C),
  C35(H35A,H35B,H35C), C27(H27A,H27B,H27C), C12(H12A,H12B,H12C), C72(H72A,H72B,
 H72C), C28(H28A,H28B,H28C), C63(H63A,H63B,H63C), C29(H29A,H29B,H29C), C58(H58A,
 H58B,H58C), C64(H64A,H64B,H64C), C60(H60A,H60B,H60C), C24(H24A,H24B,H24C),
 C13(H13A,H13B,H13C), C65(H65A,H65B,H65C)
;
_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
Zn1 Zn -0.03675(2) 0.35623(2) 0.75512(2) 0.02450(7) Uani 1 1 d . . . . .
Zn2 Zn 0.45317(2) 0.52667(2) 0.73205(2) 0.02541(7) Uani 1 1 d . . . . .
O1 O 0.07124(9) 0.34414(5) 0.62704(6) 0.0327(3) Uani 1 1 d . . . . .
O3 O 0.56564(10) 0.52503(5) 0.60354(6) 0.0354(3) Uani 1 1 d . . . . .
O2 O 0.09536(10) 0.27486(5) 0.69360(7) 0.0387(3) Uani 1 1 d . . . . .
N6 N 0.31445(10) 0.55088(5) 0.73190(7) 0.0249(3) Uani 1 1 d . . . . .
N5 N 0.47613(10) 0.53376(5) 0.83191(7) 0.0248(3) Uani 1 1 d . . . . .
N1 N -0.17465(10) 0.33170(5) 0.76092(7) 0.0257(3) Uani 1 1 d . . . . .
N3 N -0.06472(10) 0.43431(5) 0.73236(7) 0.0256(3) Uani 1 1 d . . . . .
O4 O 0.56817(11) 0.60392(5) 0.65088(7) 0.0425(3) Uani 1 1 d . . . . .
N2 N -0.01295(10) 0.36062(5) 0.85490(7) 0.0260(3) Uani 1 1 d . . . . .
N7 N 0.42955(10) 0.44609(5) 0.72770(7) 0.0264(3) Uani 1 1 d . . . . .
N4 N -0.08221(11) 0.59219(6) 0.69734(8) 0.0332(3) Uani 1 1 d . . . . .
N8 N 0.43372(12) 0.28586(6) 0.73807(8) 0.0348(3) Uani 1 1 d . . . . .
C42 C 0.57379(12) 0.53432(6) 0.85886(8) 0.0249(3) Uani 1 1 d . . . . .
C34 C -0.02265(12) 0.45647(6) 0.68082(8) 0.0266(3) Uani 1 1 d . . . . .
H34 H 0.013367 0.435245 0.652889 0.032 Uiso 1 1 calc R U . . .
C2 C -0.22240(12) 0.33411(6) 0.81587(8) 0.0265(3) Uani 1 1 d . . . . .
C32 C -0.08034(12) 0.54074(7) 0.70669(8) 0.0271(3) Uani 1 1 d . . . . .
C51 C 0.26935(12) 0.56610(7) 0.66955(8) 0.0282(3) Uani 1 1 d . . . . .
C40 C 0.26636(12) 0.55629(6) 0.78649(8) 0.0254(3) Uani 1 1 d . . . . .
C6 C -0.21742(12) 0.30619(7) 0.70374(9) 0.0297(4) Uani 1 1 d . . . . .
C15 C 0.08455(12) 0.35892(6) 0.88148(8) 0.0263(3) Uani 1 1 d . . . . .
C66 C 0.47869(12) 0.41754(6) 0.68536(8) 0.0264(3) Uani 1 1 d . . . . .
H66 H 0.514689 0.434827 0.653359 0.032 Uiso 1 1 calc R U . . .
C38 C 0.40550(12) 0.54344(6) 0.87210(8) 0.0264(3) Uani 1 1 d . . . . .
C43 C 0.62002(12) 0.48922(6) 0.88022(8) 0.0270(3) Uani 1 1 d . . . . .
C33 C -0.02867(12) 0.50781(7) 0.66623(8) 0.0280(3) Uani 1 1 d . . . . .
H33 H 0.002040 0.521089 0.628847 0.034 Uiso 1 1 calc R U . . .
C31 C -0.12951(13) 0.51692(7) 0.75802(8) 0.0288(3) Uani 1 1 d . . . . .
H31 H -0.169723 0.536600 0.785018 0.035 Uiso 1 1 calc R U . . .
C69 C 0.37318(13) 0.36773(7) 0.77508(8) 0.0297(4) Uani 1 1 d . . . . .
H69 H 0.333749 0.351734 0.806189 0.036 Uiso 1 1 calc R U . . .
C67 C 0.47994(12) 0.36479(6) 0.68560(9) 0.0279(3) Uani 1 1 d . . . . .
H67 H 0.515064 0.346673 0.653863 0.033 Uiso 1 1 calc R U . . .
C44 C 0.71536(13) 0.49173(7) 0.90539(8) 0.0294(4) Uani 1 1 d . . . . .
H44 H 0.746739 0.461023 0.919770 0.035 Uiso 1 1 calc R U . . .
C41 C 0.16111(12) 0.57116(7) 0.78107(9) 0.0298(4) Uani 1 1 d . . . . .
H41A H 0.153674 0.603367 0.756300 0.045 Uiso 1 1 calc R U . . .
H41B H 0.137411 0.575659 0.825661 0.045 Uiso 1 1 calc R U . . .
H41C H 0.123983 0.544098 0.757750 0.045 Uiso 1 1 calc R U . . .
C3 C -0.18175(12) 0.35198(6) 0.87723(8) 0.0277(3) Uani 1 1 d . . . . .
H3 H -0.226435 0.359417 0.910055 0.033 Uiso 1 1 calc R U . . .
C39 C 0.30808(12) 0.54987(6) 0.85115(8) 0.0280(3) Uani 1 1 d . . . . .
H39 H 0.263957 0.549878 0.885631 0.034 Uiso 1 1 calc R U . . .
C47 C 0.62395(12) 0.58108(6) 0.86173(8) 0.0274(3) Uani 1 1 d . . . . .
C18 C 0.27463(12) 0.35312(7) 0.93579(8) 0.0298(4) Uani 1 1 d . . . . .
C17 C 0.23141(12) 0.40014(7) 0.92160(9) 0.0302(4) Uani 1 1 d . . . . .
H17 H 0.266931 0.430675 0.930811 0.036 Uiso 1 1 calc R U . . .
C16 C 0.13720(12) 0.40389(7) 0.89417(8) 0.0281(3) Uani 1 1 d . . . . .
C68 C 0.42891(12) 0.33769(7) 0.73315(8) 0.0285(3) Uani 1 1 d . . . . .
C4 C -0.08419(13) 0.36028(6) 0.89642(8) 0.0276(3) Uani 1 1 d . . . . .
C7 C -0.26852(12) 0.33401(7) 0.65412(9) 0.0325(4) Uani 1 1 d . . . . .
C70 C 0.37641(12) 0.42022(7) 0.77056(8) 0.0291(3) Uani 1 1 d . . . . .
H70 H 0.338682 0.439551 0.799590 0.035 Uiso 1 1 calc R U . . .
C1 C -0.32575(12) 0.31563(7) 0.81529(9) 0.0314(4) Uani 1 1 d . . . . .
H1A H -0.365280 0.335817 0.783221 0.047 Uiso 1 1 calc R U . . .
H1B H -0.350407 0.319749 0.859659 0.047 Uiso 1 1 calc R U . . .
H1C H -0.328479 0.279362 0.802603 0.047 Uiso 1 1 calc R U . . .
C26 C 0.13917(13) 0.31164(7) 0.59375(8) 0.0303(4) Uani 1 1 d . . . . .
C20 C 0.12844(13) 0.31093(7) 0.89215(8) 0.0286(3) Uani 1 1 d . . . . .
C52 C 0.27864(13) 0.61721(7) 0.64857(10) 0.0345(4) Uani 1 1 d . . . . .
C30 C -0.11890(12) 0.46522(7) 0.76869(8) 0.0282(3) Uani 1 1 d . . . . .
H30 H -0.151951 0.450302 0.804005 0.034 Uiso 1 1 calc R U . . .
C56 C 0.22083(12) 0.53025(7) 0.62848(9) 0.0317(4) Uani 1 1 d . . . . .
C45 C 0.76577(12) 0.53755(7) 0.91008(8) 0.0299(4) Uani 1 1 d . . . . .
C46 C 0.71868(12) 0.58185(7) 0.88783(9) 0.0301(4) Uani 1 1 d . . . . .
H46 H 0.752178 0.613601 0.890517 0.036 Uiso 1 1 calc R U . . .
C50 C 0.56860(14) 0.43845(7) 0.87680(9) 0.0343(4) Uani 1 1 d . . . . .
H50A H 0.503961 0.442376 0.893481 0.051 Uiso 1 1 calc R U . . .
H50B H 0.605030 0.413286 0.904071 0.051 Uiso 1 1 calc R U . . .
H50C H 0.563327 0.426603 0.830635 0.051 Uiso 1 1 calc R U . . .
C14 C -0.28104(13) 0.39111(7) 0.65997(9) 0.0346(4) Uani 1 1 d . . . . .
H14A H -0.218090 0.407916 0.658426 0.052 Uiso 1 1 calc R U . . .
H14B H -0.309612 0.399145 0.702192 0.052 Uiso 1 1 calc R U . . .
H14C H -0.323582 0.403452 0.623112 0.052 Uiso 1 1 calc R U . . .
C19 C 0.22257(13) 0.30884(7) 0.91957(9) 0.0312(4) Uani 1 1 d . . . . .
H19 H 0.251959 0.276362 0.927397 0.037 Uiso 1 1 calc R U . . .
C11 C -0.20063(13) 0.25358(7) 0.69606(10) 0.0359(4) Uani 1 1 d . . . . .
C25 C 0.12688(15) 0.25952(7) 0.62877(10) 0.0383(4) Uani 1 1 d . . . . .
C57 C 0.21599(14) 0.47486(7) 0.64796(10) 0.0362(4) Uani 1 1 d . . . . .
H57A H 0.170935 0.456776 0.617143 0.054 Uiso 1 1 calc R U . . .
H57B H 0.193691 0.472164 0.693165 0.054 Uiso 1 1 calc R U . . .
H57C H 0.280163 0.459441 0.646298 0.054 Uiso 1 1 calc R U . . .
C22 C 0.37649(13) 0.34986(8) 0.96595(10) 0.0390(4) Uani 1 1 d . . . . .
H22A H 0.422339 0.352912 0.930793 0.058 Uiso 1 1 calc R U . . .
H22B H 0.385697 0.316822 0.988546 0.058 Uiso 1 1 calc R U . . .
H22C H 0.387381 0.377746 0.998049 0.058 Uiso 1 1 calc R U . . .
C71 C 0.49624(14) 0.25683(7) 0.69600(11) 0.0387(4) Uani 1 1 d . . . . .
H71A H 0.470030 0.257881 0.649964 0.058 Uiso 1 1 calc R U . . .
H71B H 0.499816 0.221155 0.711206 0.058 Uiso 1 1 calc R U . . .
H71C H 0.560943 0.271923 0.698521 0.058 Uiso 1 1 calc R U . . .
C21 C 0.07556(14) 0.26254(7) 0.87222(10) 0.0366(4) Uani 1 1 d . . . . .
H21A H 0.059762 0.263065 0.824297 0.055 Uiso 1 1 calc R U . . .
H21B H 0.016012 0.260214 0.896113 0.055 Uiso 1 1 calc R U . . .
H21C H 0.116465 0.232812 0.883268 0.055 Uiso 1 1 calc R U . . .
C62 C 0.62657(14) 0.55660(8) 0.56284(9) 0.0349(4) Uani 1 1 d . . . . .
C49 C 0.86913(13) 0.53945(8) 0.93694(10) 0.0384(4) Uani 1 1 d . . . . .
H49A H 0.883426 0.508780 0.963742 0.058 Uiso 1 1 calc R U . . .
H49B H 0.878944 0.570095 0.964602 0.058 Uiso 1 1 calc R U . . .
H49C H 0.912130 0.540725 0.899921 0.058 Uiso 1 1 calc R U . . .
C48 C 0.57555(13) 0.62948(7) 0.83651(10) 0.0342(4) Uani 1 1 d . . . . .
H48A H 0.618311 0.658784 0.845783 0.051 Uiso 1 1 calc R U . . .
H48B H 0.515199 0.634453 0.858822 0.051 Uiso 1 1 calc R U . . .
H48C H 0.561662 0.626689 0.788499 0.051 Uiso 1 1 calc R U . . .
C36 C -0.02728(15) 0.61557(7) 0.64588(10) 0.0379(4) Uani 1 1 d . . . . .
H36A H 0.040841 0.606224 0.652729 0.057 Uiso 1 1 calc R U . . .
H36B H -0.033895 0.652945 0.647937 0.057 Uiso 1 1 calc R U . . .
H36C H -0.051737 0.603317 0.602266 0.057 Uiso 1 1 calc R U . . .
C8 C -0.30584(14) 0.30761(9) 0.59809(10) 0.0412(5) Uani 1 1 d . . . . .
H8 H -0.341047 0.326146 0.564315 0.049 Uiso 1 1 calc R U . . .
C37 C 0.42801(14) 0.54965(8) 0.94567(9) 0.0352(4) Uani 1 1 d . . . . .
H37A H 0.478343 0.525199 0.960220 0.053 Uiso 1 1 calc R U . . .
H37B H 0.369718 0.543119 0.969754 0.053 Uiso 1 1 calc R U . . .
H37C H 0.450601 0.584668 0.954823 0.053 Uiso 1 1 calc R U . . .
C5 C -0.06171(14) 0.36794(8) 0.96984(9) 0.0377(4) Uani 1 1 d . . . . .
H5A H -0.121934 0.368730 0.993119 0.057 Uiso 1 1 calc R U . . .
H5B H -0.027281 0.400430 0.976982 0.057 Uiso 1 1 calc R U . . .
H5C H -0.021333 0.339620 0.987042 0.057 Uiso 1 1 calc R U . . .
C54 C 0.18213(14) 0.59743(10) 0.54751(10) 0.0448(5) Uani 1 1 d . . . . .
C55 C 0.17812(13) 0.54677(9) 0.56805(9) 0.0402(5) Uani 1 1 d . . . . .
H55 H 0.145194 0.522480 0.540056 0.048 Uiso 1 1 calc R U . . .
C23 C 0.09354(14) 0.45548(7) 0.87812(10) 0.0356(4) Uani 1 1 d . . . . .
H23A H 0.138297 0.482530 0.893495 0.053 Uiso 1 1 calc R U . . .
H23B H 0.032819 0.459058 0.900406 0.053 Uiso 1 1 calc R U . . .
H23C H 0.081048 0.458478 0.829998 0.053 Uiso 1 1 calc R U . . .
C53 C 0.23366(14) 0.63165(9) 0.58773(11) 0.0434(5) Uani 1 1 d . . . . .
H53 H 0.238752 0.666251 0.573590 0.052 Uiso 1 1 calc R U . . .
C59 C 0.33760(14) 0.65452(7) 0.69019(11) 0.0412(5) Uani 1 1 d . . . . .
H59A H 0.404839 0.643014 0.693727 0.062 Uiso 1 1 calc R U . . .
H59B H 0.312320 0.656419 0.734618 0.062 Uiso 1 1 calc R U . . .
H59C H 0.334157 0.688477 0.669393 0.062 Uiso 1 1 calc R U . . .
C35 C -0.13262(18) 0.62517(7) 0.74239(11) 0.0457(5) Uani 1 1 d . . . . .
H35A H -0.201436 0.616668 0.739913 0.068 Uiso 1 1 calc R U . . .
H35B H -0.124107 0.661096 0.729678 0.068 Uiso 1 1 calc R U . . .
H35C H -0.106242 0.619949 0.787894 0.068 Uiso 1 1 calc R U . . .
C61 C 0.59771(16) 0.61143(8) 0.58319(10) 0.0424(5) Uani 1 1 d . . . . .
C27 C 0.23817(15) 0.33476(8) 0.60738(11) 0.0431(5) Uani 1 1 d . . . . .
H27A H 0.238931 0.369855 0.590030 0.065 Uiso 1 1 calc R U . . .
H27B H 0.286283 0.314096 0.585561 0.065 Uiso 1 1 calc R U . . .
H27C H 0.253397 0.335301 0.655371 0.065 Uiso 1 1 calc R U . . .
C12 C -0.13858(15) 0.22509(7) 0.74684(12) 0.0422(5) Uani 1 1 d . . . . .
H12A H -0.073403 0.239593 0.748765 0.063 Uiso 1 1 calc R U . . .
H12B H -0.135725 0.188808 0.734454 0.063 Uiso 1 1 calc R U . . .
H12C H -0.166103 0.228288 0.790446 0.063 Uiso 1 1 calc R U . . .
C10 C -0.23998(15) 0.22902(8) 0.63935(12) 0.0461(5) Uani 1 1 d . . . . .
H10 H -0.230008 0.193228 0.634275 0.055 Uiso 1 1 calc R U . . .
B1 B 0.05272(14) 0.32259(7) 0.68748(10) 0.0270(4) Uani 1 1 d . . . . .
B2 B 0.53879(14) 0.55328(8) 0.65761(10) 0.0292(4) Uani 1 1 d . . . . .
C9 C -0.29305(15) 0.25532(10) 0.59035(11) 0.0491(5) Uani 1 1 d . . . . .
C72 C 0.38385(18) 0.25921(8) 0.78946(11) 0.0474(5) Uani 1 1 d . . . . .
H72A H 0.409949 0.270277 0.833214 0.071 Uiso 1 1 calc R U . . .
H72B H 0.393060 0.222158 0.784752 0.071 Uiso 1 1 calc R U . . .
H72C H 0.314878 0.267224 0.785085 0.071 Uiso 1 1 calc R U . . .
C28 C 0.11409(18) 0.31220(11) 0.52024(10) 0.0563(6) Uani 1 1 d . . . . .
H28A H 0.048136 0.299567 0.511890 0.085 Uiso 1 1 calc R U . . .
H28B H 0.158993 0.290072 0.497541 0.085 Uiso 1 1 calc R U . . .
H28C H 0.118827 0.347323 0.503431 0.085 Uiso 1 1 calc R U . . .
C63 C 0.72979(15) 0.54291(10) 0.58356(12) 0.0511(5) Uani 1 1 d . . . . .
H63A H 0.742355 0.551322 0.630574 0.077 Uiso 1 1 calc R U . . .
H63B H 0.773810 0.562420 0.556674 0.077 Uiso 1 1 calc R U . . .
H63C H 0.739947 0.506124 0.576826 0.077 Uiso 1 1 calc R U . . .
C29 C 0.22008(18) 0.22864(9) 0.63868(12) 0.0539(6) Uani 1 1 d . . . . .
H29A H 0.269255 0.249658 0.662278 0.081 Uiso 1 1 calc R U . . .
H29B H 0.242857 0.218628 0.595327 0.081 Uiso 1 1 calc R U . . .
H29C H 0.207850 0.197830 0.664783 0.081 Uiso 1 1 calc R U . . .
C58 C 0.12910(17) 0.61404(13) 0.48347(12) 0.0648(8) Uani 1 1 d . . . . .
H58A H 0.147420 0.591683 0.447126 0.097 Uiso 1 1 calc R U . . .
H58B H 0.146177 0.649564 0.473440 0.097 Uiso 1 1 calc R U . . .
H58C H 0.059428 0.611591 0.488451 0.097 Uiso 1 1 calc R U . . .
C64 C 0.6068(2) 0.54309(11) 0.49050(11) 0.0617(7) Uani 1 1 d . . . . .
H64A H 0.628738 0.508026 0.482490 0.093 Uiso 1 1 calc R U . . .
H64B H 0.641305 0.566986 0.462689 0.093 Uiso 1 1 calc R U . . .
H64C H 0.537375 0.545499 0.479423 0.093 Uiso 1 1 calc R U . . .
C60 C 0.6791(2) 0.65006(9) 0.58452(14) 0.0667(8) Uani 1 1 d . . . . .
H60A H 0.704189 0.652834 0.540119 0.100 Uiso 1 1 calc R U . . .
H60B H 0.730699 0.638809 0.616137 0.100 Uiso 1 1 calc R U . . .
H60C H 0.654961 0.683563 0.598170 0.100 Uiso 1 1 calc R U . . .
C24 C 0.0475(2) 0.22647(11) 0.59791(16) 0.0735(9) Uani 1 1 d . . . . .
H24A H 0.030096 0.199986 0.629621 0.110 Uiso 1 1 calc R U . . .
H24B H 0.069920 0.210168 0.557698 0.110 Uiso 1 1 calc R U . . .
H24C H -0.008957 0.247789 0.586356 0.110 Uiso 1 1 calc R U . . .
C13 C -0.3349(2) 0.22784(13) 0.52923(14) 0.0742(9) Uani 1 1 d . . . . .
H13A H -0.390076 0.247257 0.510243 0.111 Uiso 1 1 calc R U . . .
H13B H -0.356062 0.193452 0.541593 0.111 Uiso 1 1 calc R U . . .
H13C H -0.285598 0.225057 0.496326 0.111 Uiso 1 1 calc R U . . .
C65 C 0.5100(2) 0.63155(14) 0.54300(16) 0.0870(12) Uani 1 1 d . . . . .
H65A H 0.489087 0.663976 0.562169 0.130 Uiso 1 1 calc R U . . .
H65B H 0.457668 0.606425 0.543981 0.130 Uiso 1 1 calc R U . . .
H65C H 0.526887 0.637227 0.496962 0.130 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
Zn1 N1 2.0282(14) . ?
Zn1 N3 2.1189(14) . ?
Zn1 N2 2.0254(14) . ?
Zn1 B1 2.0847(19) . ?
Zn2 N6 2.0273(14) . ?
Zn2 N5 2.0308(14) . ?
Zn2 N7 2.1279(14) . ?
Zn2 B2 2.0809(19) . ?
O1 C26 1.457(2) . ?
O1 B1 1.378(2) . ?
O3 C62 1.462(2) . ?
O3 B2 1.383(2) . ?
O2 C25 1.456(2) . ?
O2 B1 1.381(2) . ?
N6 C51 1.432(2) . ?
N6 C40 1.324(2) . ?
N5 C42 1.435(2) . ?
N5 C38 1.328(2) . ?
N1 C2 1.321(2) . ?
N1 C6 1.434(2) . ?
N3 C34 1.348(2) . ?
N3 C30 1.345(2) . ?
O4 C61 1.458(2) . ?
O4 B2 1.391(2) . ?
N2 C15 1.432(2) . ?
N2 C4 1.328(2) . ?
N7 C66 1.345(2) . ?
N7 C70 1.346(2) . ?
N4 C32 1.355(2) . ?
N4 C36 1.453(2) . ?
N4 C35 1.456(2) . ?
N8 C68 1.357(2) . ?
N8 C71 1.457(2) . ?
N8 C72 1.452(2) . ?
C42 C43 1.398(2) . ?
C42 C47 1.404(2) . ?
C34 H34 0.9500 . ?
C34 C33 1.373(2) . ?
C2 C3 1.413(2) . ?
C2 C1 1.514(2) . ?
C32 C33 1.406(2) . ?
C32 C31 1.413(2) . ?
C51 C52 1.406(2) . ?
C51 C56 1.399(3) . ?
C40 C41 1.511(2) . ?
C40 C39 1.409(2) . ?
C6 C7 1.399(3) . ?
C6 C11 1.402(3) . ?
C15 C16 1.399(2) . ?
C15 C20 1.404(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.376(2) . ?
C38 C39 1.407(2) . ?
C38 C37 1.509(2) . ?
C43 C44 1.395(2) . ?
C43 C50 1.504(2) . ?
C33 H33 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.372(2) . ?
C69 H69 0.9500 . ?
C69 C68 1.412(2) . ?
C69 C70 1.373(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.411(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.407(2) . ?
C39 H39 0.9500 . ?
C47 C46 1.392(2) . ?
C47 C48 1.506(2) . ?
C18 C17 1.389(3) . ?
C18 C19 1.392(3) . ?
C18 C22 1.514(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.398(2) . ?
C16 C23 1.504(2) . ?
C4 C5 1.511(2) . ?
C7 C14 1.504(3) . ?
C7 C8 1.400(3) . ?
C70 H70 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C26 C25 1.545(3) . ?
C26 C27 1.514(3) . ?
C26 C28 1.505(3) . ?
C20 C19 1.394(2) . ?
C20 C21 1.504(2) . ?
C52 C53 1.400(3) . ?
C52 C59 1.500(3) . ?
C30 H30 0.9500 . ?
C56 C57 1.499(3) . ?
C56 C55 1.396(3) . ?
C45 C46 1.391(3) . ?
C45 C49 1.509(2) . ?
C46 H46 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 H19 0.9500 . ?
C11 C12 1.501(3) . ?
C11 C10 1.397(3) . ?
C25 C29 1.529(3) . ?
C25 C24 1.508(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C62 C61 1.546(3) . ?
C62 C63 1.515(3) . ?
C62 C64 1.512(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.385(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C54 C55 1.387(3) . ?
C54 C53 1.381(3) . ?
C54 C58 1.517(3) . ?
C55 H55 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C53 H53 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C61 C60 1.513(3) . ?
C61 C65 1.521(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.384(3) . ?
C9 C13 1.516(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 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
N1 Zn1 N3 98.76(5) . . ?
N1 Zn1 B1 120.07(7) . . ?
N2 Zn1 N1 93.86(6) . . ?
N2 Zn1 N3 100.35(5) . . ?
N2 Zn1 B1 126.94(7) . . ?
B1 Zn1 N3 111.81(6) . . ?
N6 Zn2 N5 94.27(5) . . ?
N6 Zn2 N7 99.38(5) . . ?
N6 Zn2 B2 118.23(7) . . ?
N5 Zn2 N7 98.44(5) . . ?
N5 Zn2 B2 128.18(7) . . ?
B2 Zn2 N7 113.09(7) . . ?
B1 O1 C26 108.94(13) . . ?
B2 O3 C62 109.24(14) . . ?
B1 O2 C25 108.33(14) . . ?
C51 N6 Zn2 117.45(10) . . ?
C40 N6 Zn2 123.48(11) . . ?
C40 N6 C51 118.93(14) . . ?
C42 N5 Zn2 118.29(10) . . ?
C38 N5 Zn2 122.59(11) . . ?
C38 N5 C42 118.70(14) . . ?
C2 N1 Zn1 123.31(11) . . ?
C2 N1 C6 119.42(14) . . ?
C6 N1 Zn1 116.99(10) . . ?
C34 N3 Zn1 119.80(11) . . ?
C30 N3 Zn1 124.03(11) . . ?
C30 N3 C34 116.07(14) . . ?
B2 O4 C61 108.46(15) . . ?
C15 N2 Zn1 118.27(10) . . ?
C4 N2 Zn1 122.44(12) . . ?
C4 N2 C15 119.00(14) . . ?
C66 N7 Zn2 119.39(11) . . ?
C66 N7 C70 116.27(15) . . ?
C70 N7 Zn2 123.85(11) . . ?
C32 N4 C36 120.52(15) . . ?
C32 N4 C35 120.30(15) . . ?
C36 N4 C35 118.97(15) . . ?
C68 N8 C71 120.25(15) . . ?
C68 N8 C72 120.36(16) . . ?
C72 N8 C71 119.14(16) . . ?
C43 C42 N5 121.23(15) . . ?
C43 C42 C47 119.93(15) . . ?
C47 C42 N5 118.82(14) . . ?
N3 C34 H34 118.0 . . ?
N3 C34 C33 124.02(15) . . ?
C33 C34 H34 118.0 . . ?
N1 C2 C3 123.69(15) . . ?
N1 C2 C1 119.65(15) . . ?
C3 C2 C1 116.64(15) . . ?
N4 C32 C33 122.05(15) . . ?
N4 C32 C31 122.06(15) . . ?
C33 C32 C31 115.88(15) . . ?
C52 C51 N6 118.96(16) . . ?
C56 C51 N6 120.69(15) . . ?
C56 C51 C52 120.27(16) . . ?
N6 C40 C41 119.64(15) . . ?
N6 C40 C39 123.73(15) . . ?
C39 C40 C41 116.62(14) . . ?
C7 C6 N1 120.57(16) . . ?
C7 C6 C11 120.64(17) . . ?
C11 C6 N1 118.61(16) . . ?
C16 C15 N2 121.22(15) . . ?
C16 C15 C20 120.03(16) . . ?
C20 C15 N2 118.70(15) . . ?
N7 C66 H66 118.0 . . ?
N7 C66 C67 123.93(16) . . ?
C67 C66 H66 118.0 . . ?
N5 C38 C39 124.64(15) . . ?
N5 C38 C37 119.85(15) . . ?
C39 C38 C37 115.49(15) . . ?
C42 C43 C50 121.14(16) . . ?
C44 C43 C42 119.02(16) . . ?
C44 C43 C50 119.84(15) . . ?
C34 C33 C32 119.91(15) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C31 H31 120.2 . . ?
C30 C31 C32 119.66(15) . . ?
C30 C31 H31 120.2 . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C70 C69 C68 119.52(16) . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.77(16) . . ?
C68 C67 H67 120.1 . . ?
C43 C44 H44 118.9 . . ?
C45 C44 C43 122.16(16) . . ?
C45 C44 H44 118.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C2 C3 H3 115.5 . . ?
C4 C3 C2 128.90(16) . . ?
C4 C3 H3 115.5 . . ?
C40 C39 H39 115.3 . . ?
C38 C39 C40 129.48(15) . . ?
C38 C39 H39 115.3 . . ?
C42 C47 C48 120.11(15) . . ?
C46 C47 C42 119.05(16) . . ?
C46 C47 C48 120.83(15) . . ?
C17 C18 C19 118.04(16) . . ?
C17 C18 C22 121.18(17) . . ?
C19 C18 C22 120.75(17) . . ?
C18 C17 H17 119.0 . . ?
C18 C17 C16 121.96(16) . . ?
C16 C17 H17 119.0 . . ?
C15 C16 C23 120.62(16) . . ?
C17 C16 C15 118.94(16) . . ?
C17 C16 C23 120.44(16) . . ?
N8 C68 C69 122.37(16) . . ?
N8 C68 C67 121.61(16) . . ?
C67 C68 C69 116.02(15) . . ?
N2 C4 C3 124.45(16) . . ?
N2 C4 C5 119.56(16) . . ?
C3 C4 C5 115.97(15) . . ?
C6 C7 C14 120.90(16) . . ?
C6 C7 C8 118.39(18) . . ?
C8 C7 C14 120.69(18) . . ?
N7 C70 C69 124.28(16) . . ?
N7 C70 H70 117.9 . . ?
C69 C70 H70 117.9 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C26 C25 102.24(13) . . ?
O1 C26 C27 106.75(15) . . ?
O1 C26 C28 108.97(15) . . ?
C27 C26 C25 112.82(16) . . ?
C28 C26 C25 115.66(18) . . ?
C28 C26 C27 109.72(17) . . ?
C15 C20 C21 120.30(16) . . ?
C19 C20 C15 119.12(16) . . ?
C19 C20 C21 120.55(16) . . ?
C51 C52 C59 120.13(17) . . ?
C53 C52 C51 118.36(19) . . ?
C53 C52 C59 121.49(18) . . ?
N3 C30 C31 124.21(15) . . ?
N3 C30 H30 117.9 . . ?
C31 C30 H30 117.9 . . ?
C51 C56 C57 121.03(16) . . ?
C55 C56 C51 118.75(18) . . ?
C55 C56 C57 120.21(18) . . ?
C44 C45 C46 117.81(16) . . ?
C44 C45 C49 121.41(17) . . ?
C46 C45 C49 120.77(17) . . ?
C47 C46 H46 119.0 . . ?
C45 C46 C47 122.00(16) . . ?
C45 C46 H46 119.0 . . ?
C43 C50 H50A 109.5 . . ?
C43 C50 H50B 109.5 . . ?
C43 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C19 C20 121.73(17) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C6 C11 C12 120.13(17) . . ?
C10 C11 C6 118.60(19) . . ?
C10 C11 C12 121.23(18) . . ?
O2 C25 C26 102.35(14) . . ?
O2 C25 C29 108.58(17) . . ?
O2 C25 C24 106.30(17) . . ?
C29 C25 C26 114.24(16) . . ?
C24 C25 C26 114.2(2) . . ?
C24 C25 C29 110.4(2) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C71 H71A 109.5 . . ?
N8 C71 H71B 109.5 . . ?
N8 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C62 C61 101.92(14) . . ?
O3 C62 C63 106.20(16) . . ?
O3 C62 C64 109.16(15) . . ?
C63 C62 C61 113.52(17) . . ?
C64 C62 C61 115.8(2) . . ?
C64 C62 C63 109.52(19) . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.1(2) . . ?
C9 C8 H8 119.0 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C55 C54 C58 120.1(2) . . ?
C53 C54 C55 117.89(18) . . ?
C53 C54 C58 122.0(2) . . ?
C56 C55 H55 118.9 . . ?
C54 C55 C56 122.2(2) . . ?
C54 C55 H55 118.9 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C52 C53 H53 118.8 . . ?
C54 C53 C52 122.4(2) . . ?
C54 C53 H53 118.8 . . ?
C52 C59 H59A 109.5 . . ?
C52 C59 H59B 109.5 . . ?
C52 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C61 C62 102.31(14) . . ?
O4 C61 C60 108.56(19) . . ?
O4 C61 C65 106.80(17) . . ?
C60 C61 C62 114.66(18) . . ?
C60 C61 C65 110.9(2) . . ?
C65 C61 C62 112.9(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C10 H10 119.0 . . ?
C9 C10 C11 121.9(2) . . ?
C9 C10 H10 119.0 . . ?
O1 B1 Zn1 123.45(13) . . ?
O1 B1 O2 110.37(15) . . ?
O2 B1 Zn1 126.00(13) . . ?
O3 B2 Zn2 125.31(14) . . ?
O3 B2 O4 109.68(15) . . ?
O4 B2 Zn2 124.62(13) . . ?
C8 C9 C13 120.7(2) . . ?
C10 C9 C8 118.30(19) . . ?
C10 C9 C13 121.0(2) . . ?
N8 C72 H72A 109.5 . . ?
N8 C72 H72B 109.5 . . ?
N8 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C61 C65 H65A 109.5 . . ?
C61 C65 H65B 109.5 . . ?
C61 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 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
Zn1 N1 C2 C3 -2.7(2) . . . . ?
Zn1 N1 C2 C1 179.05(11) . . . . ?
Zn1 N1 C6 C7 -90.79(17) . . . . ?
Zn1 N1 C6 C11 84.29(17) . . . . ?
Zn1 N3 C34 C33 -173.31(13) . . . . ?
Zn1 N3 C30 C31 173.31(14) . . . . ?
Zn1 N2 C15 C16 93.12(17) . . . . ?
Zn1 N2 C15 C20 -84.21(17) . . . . ?
Zn1 N2 C4 C3 6.4(2) . . . . ?
Zn1 N2 C4 C5 -175.13(13) . . . . ?
Zn2 N6 C51 C52 -87.84(17) . . . . ?
Zn2 N6 C51 C56 88.99(17) . . . . ?
Zn2 N6 C40 C41 -175.92(11) . . . . ?
Zn2 N6 C40 C39 5.3(2) . . . . ?
Zn2 N5 C42 C43 -92.27(16) . . . . ?
Zn2 N5 C42 C47 85.84(16) . . . . ?
Zn2 N5 C38 C39 0.0(2) . . . . ?
Zn2 N5 C38 C37 -178.36(12) . . . . ?
Zn2 N7 C66 C67 169.77(13) . . . . ?
Zn2 N7 C70 C69 -169.04(14) . . . . ?
O1 C26 C25 O2 -27.06(18) . . . . ?
O1 C26 C25 C29 -144.21(17) . . . . ?
O1 C26 C25 C24 87.35(19) . . . . ?
O3 C62 C61 O4 28.08(19) . . . . ?
O3 C62 C61 C60 145.38(19) . . . . ?
O3 C62 C61 C65 -86.34(19) . . . . ?
N6 C51 C52 C53 -179.59(16) . . . . ?
N6 C51 C52 C59 1.9(2) . . . . ?
N6 C51 C56 C57 -1.0(2) . . . . ?
N6 C51 C56 C55 -179.84(15) . . . . ?
N6 C40 C39 C38 8.8(3) . . . . ?
N5 C42 C43 C44 179.31(15) . . . . ?
N5 C42 C43 C50 -1.0(2) . . . . ?
N5 C42 C47 C46 179.99(15) . . . . ?
N5 C42 C47 C48 -0.3(2) . . . . ?
N5 C38 C39 C40 -11.9(3) . . . . ?
N1 C2 C3 C4 -14.1(3) . . . . ?
N1 C6 C7 C14 -0.9(2) . . . . ?
N1 C6 C7 C8 177.64(16) . . . . ?
N1 C6 C11 C12 -0.3(3) . . . . ?
N1 C6 C11 C10 -178.15(16) . . . . ?
N3 C34 C33 C32 0.7(3) . . . . ?
N2 C15 C16 C17 178.50(15) . . . . ?
N2 C15 C16 C23 -1.9(2) . . . . ?
N2 C15 C20 C19 -178.41(15) . . . . ?
N2 C15 C20 C21 3.5(2) . . . . ?
N7 C66 C67 C68 -1.2(3) . . . . ?
N4 C32 C33 C34 174.87(17) . . . . ?
N4 C32 C31 C30 -174.72(17) . . . . ?
C42 N5 C38 C39 172.45(15) . . . . ?
C42 N5 C38 C37 -5.9(2) . . . . ?
C42 C43 C44 C45 0.2(2) . . . . ?
C42 C47 C46 C45 1.2(3) . . . . ?
C34 N3 C30 C31 -3.0(3) . . . . ?
C2 N1 C6 C7 95.1(2) . . . . ?
C2 N1 C6 C11 -89.8(2) . . . . ?
C2 C3 C4 N2 12.0(3) . . . . ?
C2 C3 C4 C5 -166.52(17) . . . . ?
C32 C31 C30 N3 -1.0(3) . . . . ?
C51 N6 C40 C41 8.5(2) . . . . ?
C51 N6 C40 C39 -170.23(15) . . . . ?
C51 C52 C53 C54 -1.0(3) . . . . ?
C51 C56 C55 C54 -0.1(3) . . . . ?
C40 N6 C51 C52 87.97(19) . . . . ?
C40 N6 C51 C56 -95.20(19) . . . . ?
C6 N1 C2 C3 170.99(16) . . . . ?
C6 N1 C2 C1 -7.3(2) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C6 C11 C10 C9 1.3(3) . . . . ?
C15 N2 C4 C3 -167.27(15) . . . . ?
C15 N2 C4 C5 11.2(2) . . . . ?
C15 C20 C19 C18 -0.9(3) . . . . ?
C66 N7 C70 C69 2.9(3) . . . . ?
C66 C67 C68 N8 -175.34(17) . . . . ?
C66 C67 C68 C69 4.5(2) . . . . ?
C38 N5 C42 C43 94.98(19) . . . . ?
C38 N5 C42 C47 -86.91(19) . . . . ?
C43 C42 C47 C46 -1.9(2) . . . . ?
C43 C42 C47 C48 177.83(16) . . . . ?
C43 C44 C45 C46 -0.9(2) . . . . ?
C43 C44 C45 C49 -179.51(16) . . . . ?
C33 C32 C31 C30 4.8(3) . . . . ?
C31 C32 C33 C34 -4.6(2) . . . . ?
C44 C45 C46 C47 0.2(3) . . . . ?
C41 C40 C39 C38 -170.00(17) . . . . ?
C47 C42 C43 C44 1.2(2) . . . . ?
C47 C42 C43 C50 -179.09(16) . . . . ?
C18 C17 C16 C15 0.9(3) . . . . ?
C18 C17 C16 C23 -178.69(16) . . . . ?
C17 C18 C19 C20 -2.4(3) . . . . ?
C16 C15 C20 C19 4.2(3) . . . . ?
C16 C15 C20 C21 -173.86(16) . . . . ?
C68 C69 C70 N7 0.5(3) . . . . ?
C4 N2 C15 C16 -92.94(19) . . . . ?
C4 N2 C15 C20 89.73(19) . . . . ?
C7 C6 C11 C12 174.74(17) . . . . ?
C7 C6 C11 C10 -3.1(3) . . . . ?
C7 C8 C9 C10 -1.3(3) . . . . ?
C7 C8 C9 C13 179.7(2) . . . . ?
C70 N7 C66 C67 -2.5(2) . . . . ?
C70 C69 C68 N8 175.65(17) . . . . ?
C70 C69 C68 C67 -4.2(2) . . . . ?
C1 C2 C3 C4 164.19(17) . . . . ?
C26 O1 B1 Zn1 177.82(12) . . . . ?
C26 O1 B1 O2 -6.7(2) . . . . ?
C20 C15 C16 C17 -4.2(2) . . . . ?
C20 C15 C16 C23 175.35(16) . . . . ?
C52 C51 C56 C57 175.81(16) . . . . ?
C52 C51 C56 C55 -3.1(2) . . . . ?
C30 N3 C34 C33 3.2(3) . . . . ?
C56 C51 C52 C53 3.6(3) . . . . ?
C56 C51 C52 C59 -174.95(16) . . . . ?
C50 C43 C44 C45 -179.51(16) . . . . ?
C14 C7 C8 C9 178.06(18) . . . . ?
C19 C18 C17 C16 2.4(3) . . . . ?
C11 C6 C7 C14 -175.85(16) . . . . ?
C11 C6 C7 C8 2.7(3) . . . . ?
C11 C10 C9 C8 0.8(3) . . . . ?
C11 C10 C9 C13 179.9(2) . . . . ?
C25 O2 B1 Zn1 163.11(14) . . . . ?
C25 O2 B1 O1 -12.2(2) . . . . ?
C57 C56 C55 C54 -178.94(17) . . . . ?
C22 C18 C17 C16 -179.56(16) . . . . ?
C22 C18 C19 C20 179.58(16) . . . . ?
C71 N8 C68 C69 -176.74(17) . . . . ?
C71 N8 C68 C67 3.1(3) . . . . ?
C21 C20 C19 C18 177.18(17) . . . . ?
C62 O3 B2 Zn2 -179.33(13) . . . . ?
C62 O3 B2 O4 7.5(2) . . . . ?
C49 C45 C46 C47 178.84(16) . . . . ?
C48 C47 C46 C45 -178.54(16) . . . . ?
C36 N4 C32 C33 -2.2(3) . . . . ?
C36 N4 C32 C31 177.25(17) . . . . ?
C37 C38 C39 C40 166.59(17) . . . . ?
C55 C54 C53 C52 -2.0(3) . . . . ?
C53 C54 C55 C56 2.6(3) . . . . ?
C59 C52 C53 C54 177.49(18) . . . . ?
C35 N4 C32 C33 -176.91(18) . . . . ?
C35 N4 C32 C31 2.5(3) . . . . ?
C61 O4 B2 Zn2 -161.06(14) . . . . ?
C61 O4 B2 O3 12.2(2) . . . . ?
C27 C26 C25 O2 87.23(18) . . . . ?
C27 C26 C25 C29 -29.9(2) . . . . ?
C27 C26 C25 C24 -158.36(18) . . . . ?
C12 C11 C10 C9 -176.5(2) . . . . ?
B1 O1 C26 C25 21.25(18) . . . . ?
B1 O1 C26 C27 -97.43(17) . . . . ?
B1 O1 C26 C28 144.14(18) . . . . ?
B1 O2 C25 C26 24.47(19) . . . . ?
B1 O2 C25 C29 145.60(17) . . . . ?
B1 O2 C25 C24 -95.6(2) . . . . ?
B2 O3 C62 C61 -22.40(19) . . . . ?
B2 O3 C62 C63 96.69(18) . . . . ?
B2 O3 C62 C64 -145.32(19) . . . . ?
B2 O4 C61 C62 -25.2(2) . . . . ?
B2 O4 C61 C60 -146.78(19) . . . . ?
B2 O4 C61 C65 93.6(2) . . . . ?
C72 N8 C68 C69 -2.6(3) . . . . ?
C72 N8 C68 C67 177.22(18) . . . . ?
C28 C26 C25 O2 -145.30(17) . . . . ?
C28 C26 C25 C29 97.5(2) . . . . ?
C28 C26 C25 C24 -30.9(2) . . . . ?
C63 C62 C61 O4 -85.68(19) . . . . ?
C63 C62 C61 C60 31.6(3) . . . . ?
C63 C62 C61 C65 159.90(18) . . . . ?
C58 C54 C55 C56 -176.08(18) . . . . ?
C58 C54 C53 C52 176.61(19) . . . . ?
C64 C62 C61 O4 146.38(17) . . . . ?
C64 C62 C61 C60 -96.3(2) . . . . ?
C64 C62 C61 C65 32.0(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.918
_oxdiff_exptl_absorpt_empirical_full_min 0.491
####################################################################### 
# 
# 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_089lglg24_auto
_database_code_depnum_ccdc_archive 'CCDC 2385169'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-09-19 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-04-29
_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        ?
_chemical_formula_moiety         'C30 H39 I N4 Zn, 1[C6H14]'
_chemical_formula_sum            'C36 H53 I N4 Zn'
_chemical_formula_weight         734.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H50 Zn1'
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'
I I -0.3257 6.8362 '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'
Zn Zn -1.5491 0.6778 '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                   8.60930(10)
_cell_length_b                   29.1368(3)
_cell_length_c                   14.2475(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.3760(10)
_cell_angle_gamma                90
_cell_volume                     3572.92(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36188
_cell_measurement_temperature    149.98(16)
_cell_measurement_theta_max      76.2620
_cell_measurement_theta_min      4.2730
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.504
_exptl_absorpt_coefficient_mu    7.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            79811
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.289
_diffrn_reflns_theta_min         4.341
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  31.00   1.00    2.00    --  -41.65  19.00   0.00   33
  2  ω     -1.00  28.00   1.00    2.00    --  -41.65  19.00 150.00   29
  3  ω     -5.00  28.00   1.00    2.00    --  -41.65  19.00 120.00   33
  4  ω     -4.00  30.00   1.00    2.00    --  -41.65  19.00-120.00   34
  5  ω     -4.00  35.00   1.00    2.00    --  -41.65  19.00 -90.00   39
  6  ω     -5.00  37.00   1.00    2.00    --  -41.65  19.00  30.00   42
  7  ω     27.00  59.00   1.00    2.00    --   41.65-125.00  90.00   32
  8  ω     40.00  66.00   1.00   10.00    --  111.00 -45.00 120.00   26
  9  ω     46.00  71.00   1.00   10.00    --  111.00 -45.00  30.00   25
 10  ω     45.00  70.00   1.00   10.00    --  111.00 -45.00   0.00   25
 11  ω     39.00  94.00   1.00   10.00    --  111.00-111.00-150.00   55
 12  ω     54.00  84.00   1.00   10.00    --  111.00 -61.00   0.00   30
 13  ω     40.00  68.00   1.00   10.00    --  111.00 -45.00  90.00   28
 14  ω     77.00 103.00   1.00   10.00    --  111.00-111.00   0.00   26
 15  ω     63.00 100.00   1.00   10.00    --  111.00 178.00-150.00   37
 16  ω     48.00  74.00   1.00   10.00    --  111.00 -61.00-180.00   26
 17  ω    107.00 178.00   1.00   10.00    --  111.00 111.00 120.00   71
 18  ω     83.00 169.00   1.00   10.00    --  111.00  61.00-150.00   86
 19  ω    116.00 142.00   1.00   10.00    --  111.00  77.00-120.00   26
 20  ω    109.00 161.00   1.00   10.00    --  111.00  77.00-180.00   52
 21  ω    110.00 136.00   1.00   10.00    --  111.00 178.00-150.00   26
 22  ω     45.00 178.00   1.00   10.00    --  111.00   0.00-180.00  133
 23  ω    -21.00  19.00   1.00    2.00    --  -41.65  37.00 -30.00   40
 24  ω     31.00  89.00   1.00    2.00    --   41.65-125.00-180.00   58
 25  ω     44.00  73.00   1.00    2.00    --   41.65 -99.00   0.00   29
 26  ω     27.00  63.00   1.00    2.00    --   41.65-125.00   0.00   36
 27  ω     34.00  72.00   1.00    2.00    --   41.65-125.00 -90.00   38
 28  ω     73.00 117.00   1.00   10.00    --  111.00 178.00 -30.00   44
 29  ω     80.00 109.00   1.00   10.00    --  111.00-111.00  60.00   29
 30  ω     59.00  85.00   1.00   10.00    --  111.00-111.00 -90.00   26
 31  ω     41.00  67.00   1.00   10.00    --  111.00 -45.00  60.00   26
 32  ω     62.00 109.00   1.00   10.00    --  111.00-111.00 -30.00   47
 33  ω    105.00 144.00   1.00   10.00    --  111.00 111.00 -90.00   39
 34  ω     42.00 108.00   1.00   10.00    --  111.00-111.00 -60.00   66
 35  ω     46.00  72.00   1.00   10.00    --  111.00 -45.00-120.00   26
 36  ω     67.00 109.00   1.00   10.00    --  111.00-111.00 150.00   42
 37  ω    145.00 171.00   1.00   10.00    --  111.00  77.00-120.00   26
 38  ω    103.00 129.00   1.00   10.00    --  111.00  77.00-120.00   26
 39  ω     60.00  86.00   1.00   10.00    --  111.00-111.00   0.00   26
 40  ω     78.00 109.00   1.00   10.00    --  111.00-111.00-120.00   31
 41  ω    110.00 172.00   1.00   10.00    --  111.00  77.00  60.00   62
 42  ω    147.00 175.00   1.00   10.00    --  111.00  77.00 150.00   28
 43  ω     58.00 108.00   1.00   10.00    --  111.00-111.00  30.00   50
 44  ω     62.00 109.00   1.00   10.00    --  111.00-111.00-180.00   47
 45  ω     43.00  71.00   1.00   10.00    --  111.00 -45.00 -90.00   28
 46  ω    119.00 145.00   1.00   10.00    --  111.00 178.00 -60.00   26
 47  ω     69.00 107.00   1.00   10.00    --  111.00 -94.00  60.00   38
 48  ω     31.00  57.00   1.00   10.00    --  111.00 -94.00  60.00   26
 49  ω      0.00  25.00   1.00    2.00    --   34.00  86.00-110.45   25
 50  ω   -106.00 -19.00   1.00    2.00    --  -41.65 -37.00  60.00   87
 51  ω   -113.00 -19.00   1.00    2.00    --  -41.65 -37.00 -60.00   94
 52  ω   -102.00 -20.00   1.00    2.00    --  -41.65 -37.00-180.00   82
 53  ω     13.00  38.00   1.00    2.00    --   46.00  82.00-130.50   25
 54  ω     13.00  38.00   1.00    2.00    --   46.00  82.00  65.65   25
 55  ω     14.00  39.00   1.00    2.00    --   46.00  80.00 129.65   25
 56  ω     15.00  42.00   1.00    2.00    --   46.00  76.00 -37.05   27
 57  ω     33.00  59.00   1.00    2.00    --   62.00  69.00 169.38   26
 58  ω     32.00  90.00   1.00    2.00    --   62.00  71.00 -79.01   58
 59  ω     32.00  58.00   1.00    2.00    --   62.00  71.00 -28.52   26
 60  ω    106.00 134.00   1.00    2.00    --   62.00  71.00 -28.52   28
 61  ω     37.00  63.00   1.00    2.00    --   66.00  69.00 113.15   26
 62  ω     36.00  66.00   1.00    2.00    --   66.00  71.00-160.52   30
 63  ω     44.00  70.00   1.00    2.00    --   66.00  69.00  61.23   26
 64  ω     37.00  85.00   1.00    2.00    --   66.00  69.00-115.46   48
 65  ω     41.00  67.00   1.00    2.00    --   70.00  70.00   1.87   26
 66  ω     40.00  77.00   1.00    2.00    --   70.00  71.00  28.02   37
 67  ω    117.00 142.00   1.00    2.00    --   70.00  71.00 178.19   25
 68  ω     40.00  71.00   1.00    2.00    --   70.00  71.00 178.19   31
 69  ω     40.00  72.00   1.00    2.00    --   70.00  71.00  82.65   32
 70  ω     40.00  67.00   1.00    2.00    --   70.00  70.00 132.01   27
 71  ω     40.00  66.00   1.00    2.00    --   70.00  71.00 -29.58   26
 72  ω     83.00 127.00   1.00   10.00    --  111.00  61.00  90.00   44
 73  ω    123.00 177.00   1.00   10.00    --  111.00  61.00 -30.00   54
 74  ω     83.00 116.00   1.00   10.00    --  111.00  61.00 -30.00   33
 75  ω     83.00 116.00   1.00   10.00    --  111.00  61.00-180.00   33
 76  ω     83.00 142.00   1.00   10.00    --  111.00  61.00 -90.00   59
 77  ω    126.00 152.00   1.00   10.00    --  111.00  61.00  60.00   26
 78  ω    153.00 178.00   1.00   10.00    --  111.00  61.00  90.00   25
 79  ω     83.00 124.00   1.00   10.00    --  111.00  61.00  60.00   41
 80  ω     83.00 127.00   1.00   10.00    --  111.00  61.00 150.00   44
 81  ω     83.00 132.00   1.00   10.00    --  111.00  61.00 120.00   49
 82  ω    137.00 163.00   1.00   10.00    --  111.00  61.00-120.00   26
 83  ω    119.00 145.00   1.00   10.00    --  111.00  45.00-120.00   26
 84  ω     87.00 113.00   1.00   10.00    --  111.00  45.00-120.00   26
 85  ω     83.00 120.00   1.00   10.00    --  111.00  61.00-120.00   37
 86  ω     83.00 175.00   1.00   10.00    --  111.00  61.00  30.00   92
 87  ω     83.00 125.00   1.00   10.00    --  111.00  65.00 106.00   42
 88  ω    141.00 172.00   1.00   10.00    --  111.00  61.00 -60.00   31
 89  ω     83.00 125.00   1.00   10.00    --  111.00  61.00 -60.00   42
 90  ω     83.00 176.00   1.00   10.00    --  111.00  61.00   0.00   93
 91  ω     92.00 134.00   1.00   10.00    --  111.00  45.00   0.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0303108000
_diffrn_orient_matrix_UB_12      -0.0305611000
_diffrn_orient_matrix_UB_13      0.0867960000
_diffrn_orient_matrix_UB_21      0.1295629000
_diffrn_orient_matrix_UB_22      -0.0252106000
_diffrn_orient_matrix_UB_23      -0.0520386000
_diffrn_orient_matrix_UB_31      0.1197336000
_diffrn_orient_matrix_UB_32      0.0350058000
_diffrn_orient_matrix_UB_33      0.0381931000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6790
_reflns_number_total             7460
_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 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         7460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.039
_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)+(0.0290P)²+1.5770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0622
_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:
 C28(H28), C25(H25), C27(H27), C24(H24), C3(H3), C10(H10), C8(H8), C19(H19),
 C17(H17)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C30(H30A,H30B,H30C), C23(H23A,H23B,H23C), C1(H1A,H1B,
 H1C), C14(H14A,H14B,H14C), C5(H5A,H5B,H5C), C29(H29A,H29B,H29C), C21(H21A,H21B,
 H21C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C)
;
_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
I1 I 0.44450(2) 0.41291(2) 0.44667(2) 0.04042(5) Uani 1 1 d . . . . .
Zn1 Zn 0.66486(3) 0.36643(2) 0.52376(2) 0.02677(6) Uani 1 1 d . . . . .
N3 N 0.82774(19) 0.41292(5) 0.57005(11) 0.0283(3) Uani 1 1 d . . . . .
N2 N 0.61095(18) 0.32651(6) 0.63143(11) 0.0298(3) Uani 1 1 d . . . . .
N1 N 0.77978(18) 0.31896(5) 0.45154(11) 0.0289(3) Uani 1 1 d . . . . .
N4 N 1.1843(2) 0.49937(6) 0.66756(14) 0.0396(4) Uani 1 1 d . . . . .
C2 C 0.8277(2) 0.28060(7) 0.49308(15) 0.0324(4) Uani 1 1 d . . . . .
C28 C 0.8075(2) 0.45875(7) 0.57616(14) 0.0323(4) Uani 1 1 d . . . . .
H28 H 0.709785 0.471133 0.556849 0.039 Uiso 1 1 calc R U . . .
C25 C 1.0871(2) 0.42365(7) 0.63132(15) 0.0334(4) Uani 1 1 d . . . . .
H25 H 1.183199 0.410062 0.650089 0.040 Uiso 1 1 calc R U . . .
C27 C 0.9202(2) 0.48849(6) 0.60871(15) 0.0341(4) Uani 1 1 d . . . . .
H27 H 0.898762 0.520418 0.612175 0.041 Uiso 1 1 calc R U . . .
C4 C 0.6865(2) 0.28748(7) 0.64649(15) 0.0332(4) Uani 1 1 d . . . . .
C26 C 1.0675(2) 0.47171(7) 0.63700(14) 0.0316(4) Uani 1 1 d . . . . .
C6 C 0.7914(2) 0.32297(7) 0.35140(14) 0.0304(4) Uani 1 1 d . . . . .
C15 C 0.4850(2) 0.33683(7) 0.69257(14) 0.0336(4) Uani 1 1 d . . . . .
C7 C 0.9220(2) 0.34183(7) 0.30997(15) 0.0324(4) Uani 1 1 d . . . . .
C24 C 0.9675(2) 0.39679(7) 0.59879(14) 0.0315(4) Uani 1 1 d . . . . .
H24 H 0.984054 0.364583 0.596274 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6644(2) 0.30857(8) 0.29522(15) 0.0389(4) Uani 1 1 d . . . . .
C3 C 0.7970(2) 0.26897(7) 0.58619(15) 0.0358(4) Uani 1 1 d . . . . .
H3 H 0.859864 0.245168 0.612290 0.043 Uiso 1 1 calc R U . . .
C12 C 1.0643(2) 0.35482(8) 0.36699(17) 0.0415(5) Uani 1 1 d . . . . .
H12A H 1.034299 0.374224 0.419729 0.062 Uiso 1 1 calc R U . . .
H12B H 1.136200 0.371719 0.327394 0.062 Uiso 1 1 calc R U . . .
H12C H 1.115306 0.326991 0.391048 0.062 Uiso 1 1 calc R U . . .
C16 C 0.5095(3) 0.36455(8) 0.77140(16) 0.0422(5) Uani 1 1 d . . . . .
C30 C 1.1558(3) 0.54818(7) 0.68193(18) 0.0448(5) Uani 1 1 d . . . . .
H30A H 1.124208 0.562373 0.622112 0.067 Uiso 1 1 calc R U . . .
H30B H 1.251109 0.562877 0.706043 0.067 Uiso 1 1 calc R U . . .
H30C H 1.073108 0.552104 0.727307 0.067 Uiso 1 1 calc R U . . .
C20 C 0.3390(2) 0.31772(8) 0.67290(16) 0.0386(5) Uani 1 1 d . . . . .
C23 C 0.3106(3) 0.28968(9) 0.58598(18) 0.0471(5) Uani 1 1 d . . . . .
H23A H 0.334196 0.308137 0.530613 0.071 Uiso 1 1 calc R U . . .
H23B H 0.201540 0.280081 0.582567 0.071 Uiso 1 1 calc R U . . .
H23C H 0.377619 0.262487 0.587929 0.071 Uiso 1 1 calc R U . . .
C1 C 0.9189(3) 0.24572(8) 0.43816(17) 0.0442(5) Uani 1 1 d . . . . .
H1A H 0.860181 0.237343 0.380934 0.066 Uiso 1 1 calc R U . . .
H1B H 0.936581 0.218274 0.476731 0.066 Uiso 1 1 calc R U . . .
H1C H 1.019115 0.258951 0.421264 0.066 Uiso 1 1 calc R U . . .
C10 C 0.6685(3) 0.31541(9) 0.19877(16) 0.0463(5) Uani 1 1 d . . . . .
H10 H 0.582020 0.305983 0.160795 0.056 Uiso 1 1 calc R U . . .
C8 C 0.9205(3) 0.34765(8) 0.21269(16) 0.0391(5) Uani 1 1 d . . . . .
H8 H 1.009320 0.360431 0.184260 0.047 Uiso 1 1 calc R U . . .
C14 C 0.5262(3) 0.28587(10) 0.33812(18) 0.0516(6) Uani 1 1 d . . . . .
H14A H 0.561781 0.263735 0.385749 0.077 Uiso 1 1 calc R U . . .
H14B H 0.465434 0.269882 0.289109 0.077 Uiso 1 1 calc R U . . .
H14C H 0.461234 0.309196 0.367446 0.077 Uiso 1 1 calc R U . . .
C5 C 0.6506(3) 0.25927(8) 0.73291(17) 0.0439(5) Uani 1 1 d . . . . .
H5A H 0.672255 0.277572 0.789430 0.066 Uiso 1 1 calc R U . . .
H5B H 0.715509 0.231648 0.734261 0.066 Uiso 1 1 calc R U . . .
H5C H 0.540743 0.250393 0.730816 0.066 Uiso 1 1 calc R U . . .
C9 C 0.7942(3) 0.33548(9) 0.15629(16) 0.0442(5) Uani 1 1 d . . . . .
C19 C 0.2199(3) 0.32534(9) 0.73586(19) 0.0496(6) Uani 1 1 d . . . . .
H19 H 0.120841 0.311934 0.723726 0.060 Uiso 1 1 calc R U . . .
C29 C 1.3352(3) 0.48098(8) 0.6951(2) 0.0486(6) Uani 1 1 d . . . . .
H29A H 1.327024 0.464456 0.754693 0.073 Uiso 1 1 calc R U . . .
H29B H 1.409810 0.506187 0.702675 0.073 Uiso 1 1 calc R U . . .
H29C H 1.370691 0.459872 0.646548 0.073 Uiso 1 1 calc R U . . .
C17 C 0.3855(3) 0.37169(9) 0.83144(18) 0.0536(6) Uani 1 1 d . . . . .
H17 H 0.400580 0.390793 0.884915 0.064 Uiso 1 1 calc R U . . .
C18 C 0.2425(3) 0.35186(10) 0.8153(2) 0.0563(7) Uani 1 1 d . . . . .
C21 C 0.6651(4) 0.38564(11) 0.79263(18) 0.0588(7) Uani 1 1 d . . . . .
H21A H 0.745134 0.361728 0.792414 0.088 Uiso 1 1 calc R U . . .
H21B H 0.664130 0.400279 0.854536 0.088 Uiso 1 1 calc R U . . .
H21C H 0.687810 0.408706 0.744811 0.088 Uiso 1 1 calc R U . . .
C13 C 0.7937(4) 0.34298(12) 0.05126(19) 0.0639(8) Uani 1 1 d . . . . .
H13A H 0.854087 0.318677 0.021604 0.096 Uiso 1 1 calc R U . . .
H13B H 0.840242 0.372873 0.037610 0.096 Uiso 1 1 calc R U . . .
H13C H 0.686585 0.342251 0.026499 0.096 Uiso 1 1 calc R U . . .
C22 C 0.1102(4) 0.35860(15) 0.8827(3) 0.0906(13) Uani 1 1 d . . . . .
H22A H 0.045250 0.330988 0.883075 0.136 Uiso 1 1 calc R U . . .
H22B H 0.047225 0.384982 0.862538 0.136 Uiso 1 1 calc R U . . .
H22C H 0.152997 0.364176 0.946070 0.136 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
I1 Zn1 2.5573(3) . ?
Zn1 N3 2.0474(16) . ?
Zn1 N2 1.9890(16) . ?
Zn1 N1 1.9999(16) . ?
N3 C28 1.350(2) . ?
N3 C24 1.347(3) . ?
N2 C4 1.325(3) . ?
N2 C15 1.439(2) . ?
N1 C2 1.326(3) . ?
N1 C6 1.437(2) . ?
N4 C26 1.352(3) . ?
N4 C30 1.458(3) . ?
N4 C29 1.451(3) . ?
C2 C3 1.400(3) . ?
C2 C1 1.514(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.373(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.413(3) . ?
C25 C24 1.365(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.409(3) . ?
C4 C3 1.405(3) . ?
C4 C5 1.518(3) . ?
C6 C7 1.396(3) . ?
C6 C11 1.403(3) . ?
C15 C16 1.395(3) . ?
C15 C20 1.397(3) . ?
C7 C12 1.502(3) . ?
C7 C8 1.396(3) . ?
C24 H24 0.9500 . ?
C11 C10 1.390(3) . ?
C11 C14 1.504(3) . ?
C3 H3 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 C17 1.399(3) . ?
C16 C21 1.498(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C20 C23 1.499(4) . ?
C20 C19 1.396(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.383(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 C13 1.512(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.380(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.375(4) . ?
C18 C22 1.520(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
N3 Zn1 I1 106.45(5) . . ?
N2 Zn1 I1 117.16(5) . . ?
N2 Zn1 N3 108.01(7) . . ?
N2 Zn1 N1 96.88(7) . . ?
N1 Zn1 I1 121.09(5) . . ?
N1 Zn1 N3 106.25(6) . . ?
C28 N3 Zn1 125.94(14) . . ?
C24 N3 Zn1 117.86(13) . . ?
C24 N3 C28 116.20(17) . . ?
C4 N2 Zn1 120.27(13) . . ?
C4 N2 C15 117.09(16) . . ?
C15 N2 Zn1 122.54(13) . . ?
C2 N1 Zn1 120.38(14) . . ?
C2 N1 C6 118.91(16) . . ?
C6 N1 Zn1 120.10(12) . . ?
C26 N4 C30 120.03(19) . . ?
C26 N4 C29 121.40(18) . . ?
C29 N4 C30 118.33(19) . . ?
N1 C2 C3 124.27(18) . . ?
N1 C2 C1 119.67(19) . . ?
C3 C2 C1 116.05(19) . . ?
N3 C28 H28 118.1 . . ?
N3 C28 C27 123.70(18) . . ?
C27 C28 H28 118.1 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.84(19) . . ?
C28 C27 H27 119.9 . . ?
C28 C27 C26 120.10(18) . . ?
C26 C27 H27 119.9 . . ?
N2 C4 C3 124.58(19) . . ?
N2 C4 C5 119.16(19) . . ?
C3 C4 C5 116.24(19) . . ?
N4 C26 C25 121.35(19) . . ?
N4 C26 C27 122.86(18) . . ?
C27 C26 C25 115.79(18) . . ?
C7 C6 N1 121.85(18) . . ?
C7 C6 C11 120.07(19) . . ?
C11 C6 N1 118.06(18) . . ?
C16 C15 N2 120.45(19) . . ?
C16 C15 C20 120.7(2) . . ?
C20 C15 N2 118.9(2) . . ?
C6 C7 C12 121.71(19) . . ?
C6 C7 C8 118.64(19) . . ?
C8 C7 C12 119.63(19) . . ?
N3 C24 C25 124.35(18) . . ?
N3 C24 H24 117.8 . . ?
C25 C24 H24 117.8 . . ?
C6 C11 C14 120.8(2) . . ?
C10 C11 C6 118.9(2) . . ?
C10 C11 C14 120.2(2) . . ?
C2 C3 C4 129.23(19) . . ?
C2 C3 H3 115.4 . . ?
C4 C3 H3 115.4 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C16 C17 118.4(2) . . ?
C15 C16 C21 121.1(2) . . ?
C17 C16 C21 120.5(2) . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C20 C23 120.71(19) . . ?
C19 C20 C15 118.6(2) . . ?
C19 C20 C23 120.7(2) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 C10 H10 118.9 . . ?
C9 C10 C11 122.1(2) . . ?
C9 C10 H10 118.9 . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.3(2) . . ?
C9 C8 H8 118.8 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C9 C13 120.7(2) . . ?
C8 C9 C10 117.8(2) . . ?
C8 C9 C13 121.4(2) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.7(2) . . ?
C18 C19 H19 119.2 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.9(3) . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C22 119.9(3) . . ?
C17 C18 C19 118.7(2) . . ?
C17 C18 C22 121.4(3) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
Zn1 N3 C28 C27 179.26(15) . . . . ?
Zn1 N3 C24 C25 179.98(16) . . . . ?
Zn1 N2 C4 C3 -5.9(3) . . . . ?
Zn1 N2 C4 C5 175.87(15) . . . . ?
Zn1 N2 C15 C16 -88.1(2) . . . . ?
Zn1 N2 C15 C20 93.4(2) . . . . ?
Zn1 N1 C2 C3 3.3(3) . . . . ?
Zn1 N1 C2 C1 -178.08(15) . . . . ?
Zn1 N1 C6 C7 97.38(19) . . . . ?
Zn1 N1 C6 C11 -80.7(2) . . . . ?
N3 C28 C27 C26 0.8(3) . . . . ?
N2 C4 C3 C2 -14.7(4) . . . . ?
N2 C15 C16 C17 -176.7(2) . . . . ?
N2 C15 C16 C21 2.2(3) . . . . ?
N2 C15 C20 C23 -4.3(3) . . . . ?
N2 C15 C20 C19 175.78(18) . . . . ?
N1 C2 C3 C4 16.2(4) . . . . ?
N1 C6 C7 C12 6.0(3) . . . . ?
N1 C6 C7 C8 -175.45(18) . . . . ?
N1 C6 C11 C10 175.1(2) . . . . ?
N1 C6 C11 C14 -5.2(3) . . . . ?
C2 N1 C6 C7 -91.6(2) . . . . ?
C2 N1 C6 C11 90.4(2) . . . . ?
C28 N3 C24 C25 -1.1(3) . . . . ?
C28 C27 C26 N4 178.4(2) . . . . ?
C28 C27 C26 C25 -1.4(3) . . . . ?
C4 N2 C15 C16 95.4(2) . . . . ?
C4 N2 C15 C20 -83.1(2) . . . . ?
C26 C25 C24 N3 0.5(3) . . . . ?
C6 N1 C2 C3 -167.71(19) . . . . ?
C6 N1 C2 C1 10.9(3) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C6 C11 C10 C9 0.7(4) . . . . ?
C15 N2 C4 C3 170.7(2) . . . . ?
C15 N2 C4 C5 -7.5(3) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C15 C20 C19 C18 1.3(3) . . . . ?
C7 C6 C11 C10 -3.0(3) . . . . ?
C7 C6 C11 C14 176.7(2) . . . . ?
C7 C8 C9 C10 -2.3(4) . . . . ?
C7 C8 C9 C13 178.7(2) . . . . ?
C24 N3 C28 C27 0.5(3) . . . . ?
C24 C25 C26 N4 -179.0(2) . . . . ?
C24 C25 C26 C27 0.8(3) . . . . ?
C11 C6 C7 C12 -176.0(2) . . . . ?
C11 C6 C7 C8 2.6(3) . . . . ?
C11 C10 C9 C8 1.9(4) . . . . ?
C11 C10 C9 C13 -179.2(3) . . . . ?
C12 C7 C8 C9 178.7(2) . . . . ?
C16 C15 C20 C23 177.2(2) . . . . ?
C16 C15 C20 C19 -2.7(3) . . . . ?
C16 C17 C18 C19 -2.0(4) . . . . ?
C16 C17 C18 C22 178.0(3) . . . . ?
C30 N4 C26 C25 -173.6(2) . . . . ?
C30 N4 C26 C27 6.6(3) . . . . ?
C20 C15 C16 C17 1.7(3) . . . . ?
C20 C15 C16 C21 -179.3(2) . . . . ?
C20 C19 C18 C17 1.0(4) . . . . ?
C20 C19 C18 C22 -179.0(3) . . . . ?
C23 C20 C19 C18 -178.6(2) . . . . ?
C1 C2 C3 C4 -162.4(2) . . . . ?
C14 C11 C10 C9 -179.0(2) . . . . ?
C5 C4 C3 C2 163.5(2) . . . . ?
C29 N4 C26 C25 0.5(3) . . . . ?
C29 N4 C26 C27 -179.3(2) . . . . ?
C21 C16 C17 C18 -178.3(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 164 electrons were 
found in a volume of 844Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C6H14] per formula unit 
which account for 200 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 -0.635 0.000 0.500 421.8 81.6 '2 hexane'
2 -0.033 0.500 0.000 421.8 81.6 '2 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 1.484
_oxdiff_exptl_absorpt_empirical_full_min 0.799
####################################################################### 
# 
# 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_101lglg24_auto
_database_code_depnum_ccdc_archive 'CCDC 2385168'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-09-19 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-08-15
_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        ?
_chemical_formula_moiety         'C49 H65 B N4 O Zn'
_chemical_formula_sum            'C49 H65 B N4 O Zn'
_chemical_formula_weight         802.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H50 Zn1'
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'
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'
Zn Zn -1.5491 0.6778 '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                   16.1404(2)
_cell_length_b                   15.15920(10)
_cell_length_c                   19.0592(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.4280(10)
_cell_angle_gamma                90
_cell_volume                     4570.87(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40686
_cell_measurement_temperature    149.98(11)
_cell_measurement_theta_max      76.3230
_cell_measurement_theta_min      3.6890
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            103585
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.274
_diffrn_reflns_theta_min         3.755
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  27.00   1.00    1.50    --  -41.77  57.00  90.00   67
  2  ω    -20.00  31.00   1.00    1.50    --  -41.77  37.00 -30.00   51
  3  ω      2.00  33.00   1.00    1.50    --  -41.77  19.00-150.00   31
  4  ω      7.00  37.00   1.00    1.50    --  -41.77  19.00-180.00   30
  5  ω     46.00  83.00   1.00    1.50    --   41.77-125.00 -30.00   37
  6  ω     24.00  59.00   1.00    1.50    --   41.77  57.00  60.00   35
  7  ω     41.00  71.00   1.00    6.00    --  111.00 -45.00 150.00   30
  8  ω     49.00  75.00   1.00    6.00    --  111.00 -61.00 -60.00   26
  9  ω     41.00  72.00   1.00    6.00    --  111.00 -45.00 120.00   31
 10  ω    101.00 127.00   1.00    6.00    --  111.00  30.00-120.00   26
 11  ω     98.00 130.00   1.00    6.00    --  111.00  45.00  30.00   32
 12  ω    147.00 173.00   1.00    6.00    --  111.00  45.00  30.00   26
 13  ω     54.00 106.00   1.00    6.00    --  111.00-111.00  90.00   52
 14  ω     90.00 150.00   1.00    6.00    --  111.00  45.00 -90.00   60
 15  ω     42.00  68.00   1.00    6.00    --  111.00 -45.00 -60.00   26
 16  ω     45.00  70.00   1.00    6.00    --  111.00 -45.00-180.00   25
 17  ω     59.00  91.00   1.00    6.00    --  111.00 -61.00  30.00   32
 18  ω     60.00  97.00   1.00    6.00    --  111.00-111.00  60.00   37
 19  ω     43.00  72.00   1.00    6.00    --  111.00 -45.00  60.00   29
 20  ω     40.00 100.00   1.00    6.00    --  111.00-111.00 -30.00   60
 21  ω     63.00  92.00   1.00    6.00    --  111.00 -94.00 -30.00   29
 22  ω    149.00 178.00   1.00    6.00    --  111.00  30.00-120.00   29
 23  ω     41.00  71.00   1.00    6.00    --  111.00 -45.00   0.00   30
 24  ω     43.00 108.00   1.00    6.00    --  111.00-111.00  30.00   65
 25  ω    131.00 172.00   1.00    6.00    --  111.00  77.00  90.00   41
 26  ω     41.00  72.00   1.00    6.00    --  111.00 -45.00  90.00   31
 27  ω     11.00  37.00   1.00    1.50    --  -41.77  19.00 150.00   26
 28  ω      0.00  26.00   1.00    1.50    --  -41.77  19.00-120.00   26
 29  ω     -4.00  21.00   1.00    1.50    --  -41.77  19.00 -90.00   25
 30  ω    -20.00  18.00   1.00    1.50    --  -41.77  37.00 -60.00   38
 31  ω     50.00  76.00   1.00    1.50    --   41.77 -99.00  90.00   26
 32  ω     35.00  77.00   1.00    1.50    --   41.77-125.00-120.00   42
 33  ω     24.00  50.00   1.00    1.50    --   41.77  57.00  30.00   26
 34  ω    117.00 162.00   1.00    6.00    --  111.00  77.00-180.00   45
 35  ω     74.00 106.00   1.00    6.00    --  111.00-111.00 150.00   32
 36  ω    100.00 177.00   1.00    6.00    --  111.00  30.00 150.00   77
 37  ω     87.00 117.00   1.00    6.00    --  111.00  30.00-150.00   30
 38  ω    126.00 152.00   1.00    6.00    --  111.00  30.00-150.00   26
 39  ω    142.00 168.00   1.00    6.00    --  111.00  45.00 120.00   26
 40  ω     67.00 109.00   1.00    6.00    --  111.00-111.00-180.00   42
 41  ω     40.00  65.00   1.00    6.00    --  111.00 -45.00-120.00   25
 42  ω    110.00 168.00   1.00    6.00    --  111.00 111.00-120.00   58
 43  ω     54.00  92.00   1.00    6.00    --  111.00 -61.00-150.00   38
 44  ω    118.00 161.00   1.00    6.00    --  111.00  30.00   0.00   43
 45  ω     78.00 109.00   1.00    6.00    --  111.00-111.00 120.00   31
 46  ω     60.00  99.00   1.00    6.00    --  111.00 -91.00-141.00   39
 47  ω     47.00  75.00   1.00    6.00    --  111.00-111.00 120.00   28
 48  ω     83.00 109.00   1.00    6.00    --  111.00-111.00-120.00   26
 49  ω     83.00 109.00   1.00    6.00    --  111.00-111.00   0.00   26
 50  ω     84.00 109.00   1.00    6.00    --  111.00-111.00  60.00   25
 51  ω     91.00 117.00   1.00    6.00    --  111.00  61.00-150.00   26
 52  ω    130.00 177.00   1.00    6.00    --  111.00  61.00-150.00   47
 53  ω     73.00 109.00   1.00    6.00    --  111.00-111.00 -60.00   36
 54  ω     63.00 109.00   1.00    6.00    --  111.00-111.00-150.00   46
 55  ω     -3.00  22.00   1.00    1.50    --   34.00  92.00 -92.49   25
 56  ω   -111.00 -19.00   1.00    1.50    --  -41.77 -37.00 150.00   92
 57  ω    -46.00 -19.00   1.00    1.50    --  -41.77 -37.00 -90.00   27
 58  ω    -73.00 -24.00   1.00    1.50    --  -41.77  77.00  60.00   49
 59  ω    -98.00 -47.00   1.00    1.50    --  -41.77 -37.00 -90.00   51
 60  ω     13.00  39.00   1.00    1.50    --   46.00  82.00 -48.65   26
 61  ω     14.00  39.00   1.00    1.50    --   46.00  81.00  34.87   25
 62  ω     13.00  40.00   1.00    1.50    --   46.00  82.00-163.50   27
 63  ω     15.00  41.00   1.00    1.50    --   46.00  82.00 110.50   26
 64  ω     89.00 115.00   1.00    1.50    --   58.00  70.00-178.88   26
 65  ω     30.00  58.00   1.00    1.50    --   58.00  70.00-178.88   28
 66  ω     36.00  61.00   1.00    1.50    --   66.00  70.00 -41.68   25
 67  ω     36.00  62.00   1.00    1.50    --   66.00  71.00 -73.32   26
 68  ω     37.00  63.00   1.00    1.50    --   66.00  69.00-155.94   26
 69  ω     40.00  85.00   1.00    1.50    --   70.00  70.00  53.64   45
 70  ω     40.00  65.00   1.00    1.50    --   70.00  70.00  23.26   25
 71  ω     40.00  65.00   1.00    1.50    --   70.00  71.00-132.30   25
 72  ω     40.00  65.00   1.00    1.50    --   70.00  71.00  95.95   25
 73  ω     40.00  81.00   1.00    1.50    --   70.00  71.00-110.18   41
 74  ω     40.00  66.00   1.00    1.50    --   70.00  71.00 -29.64   26
 75  ω     40.00  90.00   1.00    1.50    --   70.00  70.00 127.75   50
 76  ω     40.00  66.00   1.00    1.50    --   70.00  71.00 -10.83   26
 77  ω     83.00 111.00   1.00    6.00    --  111.00  61.00-180.00   28
 78  ω     83.00 108.00   1.00    6.00    --  111.00  61.00 -90.00   25
 79  ω    112.00 174.00   1.00    6.00    --  111.00  61.00 -60.00   62
 80  ω     83.00 130.00   1.00    6.00    --  111.00  61.00-120.00   47
 81  ω    146.00 172.00   1.00    6.00    --  111.00  61.00 120.00   26
 82  ω    145.00 171.00   1.00    6.00    --  111.00  61.00 -90.00   26
 83  ω     83.00 108.00   1.00    6.00    --  111.00  61.00 -60.00   25
 84  ω     83.00 118.00   1.00    6.00    --  111.00  61.00 120.00   35
 85  ω    126.00 158.00   1.00    6.00    --  111.00  45.00  90.00   32
 86  ω    148.00 174.00   1.00    6.00    --  111.00  61.00  30.00   26
 87  ω     87.00 113.00   1.00    6.00    --  111.00  45.00   0.00   26
 88  ω     83.00 143.00   1.00    6.00    --  111.00  61.00  30.00   60
 89  ω     83.00 129.00   1.00    6.00    --  111.00  61.00 -30.00   46
 90  ω     43.00  69.00   1.00    6.00    --  111.00 -45.00-150.00   26
 91  ω     83.00 125.00   1.00    6.00    --  111.00  61.00  90.00   42
 92  ω    144.00 176.00   1.00    6.00    --  111.00  61.00 150.00   32
 93  ω     41.00  67.00   1.00    6.00    --  111.00 -45.00 -30.00   26
 94  ω     83.00 119.00   1.00    6.00    --  111.00  61.00 150.00   36
 95  ω     89.00 119.00   1.00    6.00    --  111.00  45.00 -60.00   30
 96  ω    128.00 154.00   1.00    6.00    --  111.00  45.00 -60.00   26
 97  ω     83.00 109.00   1.00    6.00    --  111.00  61.00-150.00   26
 98  ω     89.00 115.00   1.00    6.00    --  111.00  45.00 -30.00   26
 99  ω    140.00 172.00   1.00    6.00    --  111.00  45.00 -30.00   32
100  ω     87.00 114.00   1.00    6.00    --  111.00  45.00  90.00   27
101  ω    117.00 172.00   1.00    6.00    --  111.00  61.00  60.00   55
102  ω    138.00 174.00   1.00    6.00    --  111.00  61.00   0.00   36
103  ω     83.00 109.00   1.00    6.00    --  111.00  61.00  60.00   26
104  ω    122.00 161.00   1.00    6.00    --  111.00  61.00-180.00   39
105  ω     83.00 113.00   1.00    6.00    --  111.00  61.00   0.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0270058000
_diffrn_orient_matrix_UB_12      0.0966747000
_diffrn_orient_matrix_UB_13      -0.0065251000
_diffrn_orient_matrix_UB_21      -0.0171857000
_diffrn_orient_matrix_UB_22      0.0193706000
_diffrn_orient_matrix_UB_23      0.0751883000
_diffrn_orient_matrix_UB_31      0.0919259000
_diffrn_orient_matrix_UB_32      -0.0247455000
_diffrn_orient_matrix_UB_33      0.0332450000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8233
_reflns_number_total             9545
_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 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9545
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.034
_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)+(0.0506P)²+1.2035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0921
_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
 C35-C37 \\sim C35-C37A
 with sigma of 0.02
 C36A-C35 \\sim C37A-C35 \\sim C36-C35 \\sim C37-C35
 with sigma of 0.02
3. Rigid bond restraints
 C26, C27, C28, C29, C30, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C36A \\sim C36: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C37A \\sim C37: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C36) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C26, C27, C28, C29, C30, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H35A)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C37A)=Sof(H37D)=
 Sof(H37E)=Sof(H37F)=1-FVAR(1)
 Sof(H35)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C47(H47), C44(H44), C32(H32), C35(H35), C35(H35A)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C24(H24), C19(H19), C17(H17), C25(H25), C8(H8), C40(H40), C42(H42),
 C10(H10), C41(H41), C28(H28), C30(H30), C29(H29)
7.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C21(H21A,H21B,H21C),
 C34(H34A,H34B,H34C), C45(H45A,H45B,H45C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C22(H22A,
 H22B,H22C), C46(H46A,H46B,H46C), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C),
 C36(H36A,H36B,H36C), C36A(H36D,H36E,H36F), C37A(H37D,H37E,H37F)
;
_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
Zn1 Zn 0.29658(2) 0.51920(2) 0.79948(2) 0.02582(6) Uani 1 1 d . . . . .
O1 O 0.25550(7) 0.55137(8) 0.70888(6) 0.0408(3) Uani 1 1 d . . . . .
N2 N 0.41659(7) 0.49559(8) 0.82976(6) 0.0278(2) Uani 1 1 d . . . . .
N1 N 0.25658(7) 0.48469(8) 0.88440(6) 0.0278(2) Uani 1 1 d . . . . .
N3 N 0.14515(7) 0.65260(8) 0.63956(6) 0.0300(2) Uani 1 1 d . . . . .
N4 N 0.20772(7) 0.55353(8) 0.57695(6) 0.0306(2) Uani 1 1 d . . . . .
C15 C 0.47896(8) 0.53259(9) 0.79378(7) 0.0279(3) Uani 1 1 d . . . . .
C20 C 0.51562(8) 0.61371(9) 0.81744(7) 0.0295(3) Uani 1 1 d . . . . .
C2 C 0.30823(9) 0.44112(9) 0.93610(7) 0.0297(3) Uani 1 1 d . . . . .
C4 C 0.44352(9) 0.44667(9) 0.88761(7) 0.0300(3) Uani 1 1 d . . . . .
C26 C 0.11518(9) 0.69995(10) 0.69408(8) 0.0337(3) Uani 1 1 d . U . . .
C16 C 0.50189(9) 0.48859(10) 0.73616(8) 0.0345(3) Uani 1 1 d . . . . .
C6 C 0.17335(9) 0.50661(9) 0.89547(7) 0.0282(3) Uani 1 1 d . . . . .
C7 C 0.15900(9) 0.58863(9) 0.92403(8) 0.0337(3) Uani 1 1 d . . . . .
C3 C 0.39179(9) 0.41837(10) 0.93437(8) 0.0332(3) Uani 1 1 d . . . . .
H3 H 0.417310 0.377750 0.970141 0.040 Uiso 1 1 calc R U . . .
C23 C 0.48783(10) 0.66329(10) 0.87719(8) 0.0370(3) Uani 1 1 d . . . . .
H23A H 0.429477 0.683552 0.861200 0.055 Uiso 1 1 calc R U . . .
H23B H 0.524893 0.714294 0.890610 0.055 Uiso 1 1 calc R U . . .
H23C H 0.491011 0.624322 0.918664 0.055 Uiso 1 1 calc R U . . .
C5 C 0.53602(9) 0.42103(11) 0.90751(8) 0.0374(3) Uani 1 1 d . . . . .
H5A H 0.553436 0.393436 0.866239 0.056 Uiso 1 1 calc R U . . .
H5B H 0.544130 0.379241 0.947522 0.056 Uiso 1 1 calc R U . . .
H5C H 0.570285 0.473851 0.921638 0.056 Uiso 1 1 calc R U . . .
C38 C 0.26176(9) 0.49103(10) 0.55314(7) 0.0319(3) Uani 1 1 d . . . . .
C24 C 0.11154(9) 0.66151(11) 0.56643(8) 0.0380(3) Uani 1 1 d . . . . .
H24 H 0.069091 0.702613 0.546096 0.046 Uiso 1 1 calc R U . . .
C19 C 0.57838(9) 0.64799(11) 0.78458(8) 0.0369(3) Uani 1 1 d . . . . .
H19 H 0.603725 0.702863 0.800532 0.044 Uiso 1 1 calc R U . . .
C43 C 0.32828(11) 0.52139(10) 0.52190(8) 0.0382(3) Uani 1 1 d . . . . .
C1 C 0.27653(10) 0.41612(11) 1.00327(8) 0.0378(3) Uani 1 1 d . . . . .
H1A H 0.260577 0.469587 1.026280 0.057 Uiso 1 1 calc R U . . .
H1B H 0.321346 0.385192 1.036376 0.057 Uiso 1 1 calc R U . . .
H1C H 0.227192 0.377435 0.990508 0.057 Uiso 1 1 calc R U . . .
C11 C 0.10764(9) 0.44569(10) 0.87685(8) 0.0360(3) Uani 1 1 d . . . . .
C17 C 0.56526(10) 0.52510(12) 0.70524(9) 0.0422(4) Uani 1 1 d . . . . .
H17 H 0.582010 0.495085 0.666554 0.051 Uiso 1 1 calc R U . . .
C25 C 0.14820(10) 0.60344(12) 0.52947(8) 0.0404(3) Uani 1 1 d . . . . .
H25 H 0.135879 0.596954 0.478896 0.049 Uiso 1 1 calc R U . . .
C8 C 0.07752(10) 0.60824(10) 0.93371(9) 0.0391(3) Uani 1 1 d . . . . .
H8 H 0.067392 0.663601 0.953806 0.047 Uiso 1 1 calc R U . . .
C27 C 0.04072(10) 0.67073(11) 0.71481(10) 0.0437(4) Uani 1 1 d . U . . .
C39 C 0.24902(10) 0.40075(10) 0.56239(8) 0.0364(3) Uani 1 1 d . . . . .
C31 C 0.16210(12) 0.77178(12) 0.72619(10) 0.0465(4) Uani 1 1 d . U . . .
C47 C 0.34613(12) 0.61967(11) 0.51853(10) 0.0460(4) Uani 1 1 d . . . . .
H47 H 0.291837 0.651564 0.518261 0.055 Uiso 1 1 calc R U . . .
C40 C 0.30262(12) 0.34107(11) 0.53777(10) 0.0453(4) Uani 1 1 d . . . . .
H40 H 0.294576 0.279575 0.543348 0.054 Uiso 1 1 calc R U . . .
C21 C 0.45875(11) 0.40415(12) 0.70798(10) 0.0465(4) Uani 1 1 d . . . . .
H21A H 0.464127 0.360943 0.746875 0.070 Uiso 1 1 calc R U . . .
H21B H 0.485240 0.380774 0.669829 0.070 Uiso 1 1 calc R U . . .
H21C H 0.398785 0.415726 0.688901 0.070 Uiso 1 1 calc R U . . .
C9 C 0.01124(10) 0.54993(11) 0.91509(9) 0.0390(3) Uani 1 1 d . . . . .
C42 C 0.38006(13) 0.45934(12) 0.49791(10) 0.0490(4) Uani 1 1 d . . . . .
H42 H 0.424897 0.478632 0.476039 0.059 Uiso 1 1 calc R U . . .
C10 C 0.02726(10) 0.46888(12) 0.88715(9) 0.0421(4) Uani 1 1 d . . . . .
H10 H -0.017748 0.427859 0.874640 0.050 Uiso 1 1 calc R U . . .
C18 C 0.60474(10) 0.60389(13) 0.72910(9) 0.0440(4) Uani 1 1 d . . . . .
C41 C 0.36682(13) 0.36964(12) 0.50562(10) 0.0504(4) Uani 1 1 d . . . . .
H41 H 0.402189 0.327977 0.488648 0.060 Uiso 1 1 calc R U . . .
C44 C 0.17769(10) 0.36786(11) 0.59658(10) 0.0446(4) Uani 1 1 d . . . . .
H44 H 0.156732 0.419205 0.621031 0.054 Uiso 1 1 calc R U . . .
C32 C -0.01155(11) 0.59690(13) 0.67333(12) 0.0533(5) Uani 1 1 d . . . . .
H32 H -0.007542 0.604176 0.621956 0.064 Uiso 1 1 calc R U . . .
B1 B 0.20812(9) 0.58276(10) 0.64955(8) 0.0272(3) Uani 1 1 d . . . . .
C34 C 0.02472(14) 0.50638(14) 0.69673(14) 0.0616(5) Uani 1 1 d . . . . .
H34A H 0.085658 0.506250 0.697702 0.092 Uiso 1 1 calc R U . . .
H34B H -0.002793 0.461611 0.662881 0.092 Uiso 1 1 calc R U . . .
H34C H 0.014635 0.493051 0.744645 0.092 Uiso 1 1 calc R U . . .
C45 C 0.20576(13) 0.29751(16) 0.65272(11) 0.0603(5) Uani 1 1 d . . . . .
H45A H 0.222475 0.244364 0.629742 0.090 Uiso 1 1 calc R U . . .
H45B H 0.159018 0.283326 0.676674 0.090 Uiso 1 1 calc R U . . .
H45C H 0.253951 0.319329 0.688057 0.090 Uiso 1 1 calc R U . . .
C12 C 0.22907(12) 0.65494(11) 0.94345(12) 0.0534(5) Uani 1 1 d . . . . .
H12A H 0.276816 0.627721 0.976045 0.080 Uiso 1 1 calc R U . . .
H12B H 0.208690 0.705700 0.967000 0.080 Uiso 1 1 calc R U . . .
H12C H 0.247369 0.674603 0.899953 0.080 Uiso 1 1 calc R U . . .
C13 C -0.07726(11) 0.57410(14) 0.92404(11) 0.0529(4) Uani 1 1 d . . . . .
H13A H -0.074062 0.620603 0.960192 0.079 Uiso 1 1 calc R U . . .
H13B H -0.104883 0.521988 0.939412 0.079 Uiso 1 1 calc R U . . .
H13C H -0.110014 0.595316 0.878296 0.079 Uiso 1 1 calc R U . . .
C28 C 0.01805(14) 0.71239(15) 0.77304(12) 0.0634(6) Uani 1 1 d . U . . .
H28 H -0.031026 0.693429 0.789254 0.076 Uiso 1 1 calc R U . . .
C14 C 0.12263(12) 0.35703(13) 0.84588(12) 0.0553(5) Uani 1 1 d . . . . .
H14A H 0.069925 0.323067 0.837206 0.083 Uiso 1 1 calc R U . . .
H14B H 0.165956 0.325030 0.879662 0.083 Uiso 1 1 calc R U . . .
H14C H 0.141767 0.365328 0.800637 0.083 Uiso 1 1 calc R U . . .
C49 C 0.40810(17) 0.64778(13) 0.58524(13) 0.0662(6) Uani 1 1 d . . . . .
H49A H 0.385866 0.631462 0.627710 0.099 Uiso 1 1 calc R U . . .
H49B H 0.416099 0.711835 0.584473 0.099 Uiso 1 1 calc R U . . .
H49C H 0.462419 0.618245 0.586685 0.099 Uiso 1 1 calc R U . . .
C30 C 0.13548(18) 0.81128(15) 0.78424(12) 0.0694(6) Uani 1 1 d . U . . .
H30 H 0.166107 0.859902 0.807892 0.083 Uiso 1 1 calc R U . . .
C48 C 0.37708(15) 0.64636(15) 0.45093(13) 0.0660(6) Uani 1 1 d . . . . .
H48A H 0.433089 0.620836 0.451958 0.099 Uiso 1 1 calc R U . . .
H48B H 0.380583 0.710805 0.448639 0.099 Uiso 1 1 calc R U . . .
H48C H 0.337432 0.624590 0.408763 0.099 Uiso 1 1 calc R U . . .
C29 C 0.06518(19) 0.78035(17) 0.80752(12) 0.0774(7) Uani 1 1 d . U . . .
H29 H 0.049241 0.806629 0.848115 0.093 Uiso 1 1 calc R U . . .
C22 C 0.67407(14) 0.64206(19) 0.69541(13) 0.0705(7) Uani 1 1 d . . . . .
H22A H 0.656075 0.699446 0.674007 0.106 Uiso 1 1 calc R U . . .
H22B H 0.685669 0.601930 0.658208 0.106 Uiso 1 1 calc R U . . .
H22C H 0.725421 0.649569 0.732153 0.106 Uiso 1 1 calc R U . . .
C46 C 0.10467(15) 0.3349(2) 0.54021(15) 0.0873(9) Uani 1 1 d . . . . .
H46A H 0.084998 0.382296 0.506038 0.131 Uiso 1 1 calc R U . . .
H46B H 0.058364 0.316227 0.563214 0.131 Uiso 1 1 calc R U . . .
H46C H 0.123386 0.284673 0.514902 0.131 Uiso 1 1 calc R U . . .
C33 C -0.10489(14) 0.59939(19) 0.6763(2) 0.0954(11) Uani 1 1 d . . . . .
H33A H -0.111939 0.586984 0.725198 0.143 Uiso 1 1 calc R U . . .
H33B H -0.135165 0.554823 0.643685 0.143 Uiso 1 1 calc R U . . .
H33C H -0.127772 0.657953 0.661785 0.143 Uiso 1 1 calc R U . . .
C35 C 0.23829(13) 0.80545(14) 0.69834(12) 0.0596(5) Uani 1 1 d D . . . .
H35 H 0.234571 0.785664 0.647760 0.072 Uiso 0.64(2) 1 calc R U P A 1
H35A H 0.241314 0.763563 0.658395 0.072 Uiso 0.36(2) 1 calc R U P A 2
C37 C 0.3202(4) 0.7737(5) 0.7439(4) 0.0521(15) Uani 0.64(2) 1 d D U P A 1
H37A H 0.323775 0.793600 0.793359 0.078 Uiso 0.64(2) 1 calc R U P A 1
H37B H 0.367861 0.797734 0.725255 0.078 Uiso 0.64(2) 1 calc R U P A 1
H37C H 0.322067 0.709093 0.742768 0.078 Uiso 0.64(2) 1 calc R U P A 1
C36 C 0.2374(4) 0.9096(4) 0.7015(8) 0.095(3) Uani 0.64(2) 1 d D U P A 1
H36A H 0.182614 0.931561 0.675932 0.142 Uiso 0.64(2) 1 calc R U P A 1
H36B H 0.282423 0.933136 0.679080 0.142 Uiso 0.64(2) 1 calc R U P A 1
H36C H 0.246747 0.928840 0.751591 0.142 Uiso 0.64(2) 1 calc R U P A 1
C36A C 0.2316(10) 0.8931(11) 0.6616(11) 0.090(4) Uani 0.36(2) 1 d D U P A 2
H36D H 0.184832 0.891754 0.620035 0.135 Uiso 0.36(2) 1 calc R U P A 2
H36E H 0.284492 0.905858 0.645767 0.135 Uiso 0.36(2) 1 calc R U P A 2
H36F H 0.221000 0.938994 0.694931 0.135 Uiso 0.36(2) 1 calc R U P A 2
C37A C 0.3213(10) 0.7908(16) 0.7483(10) 0.100(5) Uani 0.36(2) 1 d D U P A 2
H37D H 0.323400 0.826072 0.791729 0.150 Uiso 0.36(2) 1 calc R U P A 2
H37E H 0.367418 0.808498 0.724818 0.150 Uiso 0.36(2) 1 calc R U P A 2
H37F H 0.327209 0.728164 0.761126 0.150 Uiso 0.36(2) 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
Zn1 O1 1.7905(10) . ?
Zn1 N2 1.9417(11) . ?
Zn1 N1 1.9298(11) . ?
O1 B1 1.3218(18) . ?
N2 C15 1.4394(18) . ?
N2 C4 1.3284(18) . ?
N1 C2 1.3329(18) . ?
N1 C6 1.4394(17) . ?
N3 C26 1.4241(18) . ?
N3 C24 1.3985(18) . ?
N3 B1 1.4538(18) . ?
N4 C38 1.4217(18) . ?
N4 C25 1.4034(18) . ?
N4 B1 1.4518(19) . ?
C15 C20 1.400(2) . ?
C15 C16 1.3961(19) . ?
C20 C23 1.5051(19) . ?
C20 C19 1.393(2) . ?
C2 C3 1.399(2) . ?
C2 C1 1.5178(19) . ?
C4 C3 1.404(2) . ?
C4 C5 1.5165(18) . ?
C26 C27 1.409(2) . ?
C26 C31 1.396(2) . ?
C16 C17 1.392(2) . ?
C16 C21 1.504(2) . ?
C6 C7 1.395(2) . ?
C6 C11 1.398(2) . ?
C7 C8 1.396(2) . ?
C7 C12 1.503(2) . ?
C3 H3 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C38 C43 1.404(2) . ?
C38 C39 1.400(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.337(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.387(2) . ?
C43 C47 1.521(2) . ?
C43 C42 1.394(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C10 1.395(2) . ?
C11 C14 1.507(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C25 H25 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.379(2) . ?
C27 C32 1.525(3) . ?
C27 C28 1.388(3) . ?
C39 C40 1.396(2) . ?
C39 C44 1.515(2) . ?
C31 C30 1.398(3) . ?
C31 C35 1.521(3) . ?
C47 H47 1.0000 . ?
C47 C49 1.515(3) . ?
C47 C48 1.526(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C9 C10 1.384(2) . ?
C9 C13 1.517(2) . ?
C42 H42 0.9500 . ?
C42 C41 1.389(3) . ?
C10 H10 0.9500 . ?
C18 C22 1.511(2) . ?
C41 H41 0.9500 . ?
C44 H44 1.0000 . ?
C44 C45 1.515(3) . ?
C44 C46 1.514(3) . ?
C32 H32 1.0000 . ?
C32 C34 1.524(3) . ?
C32 C33 1.519(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.369(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.380(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C29 H29 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35 1.0000 . ?
C35 H35A 1.0000 . ?
C35 C37 1.510(5) . ?
C35 C36 1.581(6) . ?
C35 C36A 1.495(10) . ?
C35 C37A 1.498(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 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
O1 Zn1 N2 119.59(5) . . ?
O1 Zn1 N1 139.57(5) . . ?
N1 Zn1 N2 100.40(5) . . ?
B1 O1 Zn1 164.59(10) . . ?
C15 N2 Zn1 122.50(9) . . ?
C4 N2 Zn1 119.52(9) . . ?
C4 N2 C15 117.92(11) . . ?
C2 N1 Zn1 119.35(9) . . ?
C2 N1 C6 118.12(11) . . ?
C6 N1 Zn1 122.50(9) . . ?
C26 N3 B1 126.96(12) . . ?
C24 N3 C26 123.90(12) . . ?
C24 N3 B1 108.90(12) . . ?
C38 N4 B1 128.36(11) . . ?
C25 N4 C38 122.58(12) . . ?
C25 N4 B1 108.85(12) . . ?
C20 C15 N2 118.66(12) . . ?
C16 C15 N2 120.53(13) . . ?
C16 C15 C20 120.80(13) . . ?
C15 C20 C23 120.80(13) . . ?
C19 C20 C15 118.78(13) . . ?
C19 C20 C23 120.42(14) . . ?
N1 C2 C3 124.71(13) . . ?
N1 C2 C1 118.76(13) . . ?
C3 C2 C1 116.50(12) . . ?
N2 C4 C3 124.03(12) . . ?
N2 C4 C5 119.65(13) . . ?
C3 C4 C5 116.29(12) . . ?
C27 C26 N3 118.56(15) . . ?
C31 C26 N3 118.67(14) . . ?
C31 C26 C27 122.74(16) . . ?
C15 C16 C21 120.74(14) . . ?
C17 C16 C15 118.33(14) . . ?
C17 C16 C21 120.93(14) . . ?
C7 C6 N1 119.66(13) . . ?
C7 C6 C11 120.77(13) . . ?
C11 C6 N1 119.57(13) . . ?
C6 C7 C8 118.36(14) . . ?
C6 C7 C12 121.13(14) . . ?
C8 C7 C12 120.51(14) . . ?
C2 C3 C4 129.59(13) . . ?
C2 C3 H3 115.2 . . ?
C4 C3 H3 115.2 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C43 C38 N4 119.07(13) . . ?
C39 C38 N4 119.76(13) . . ?
C39 C38 C43 121.16(14) . . ?
N3 C24 H24 125.2 . . ?
C25 C24 N3 109.68(12) . . ?
C25 C24 H24 125.2 . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.55(15) . . ?
C18 C19 H19 119.2 . . ?
C38 C43 C47 120.40(13) . . ?
C42 C43 C38 118.44(15) . . ?
C42 C43 C47 121.07(15) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 C11 C14 121.07(14) . . ?
C10 C11 C6 118.54(14) . . ?
C10 C11 C14 120.39(15) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.11(14) . . ?
C18 C17 H17 118.9 . . ?
N4 C25 H25 125.3 . . ?
C24 C25 N4 109.48(13) . . ?
C24 C25 H25 125.3 . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.19(14) . . ?
C9 C8 H8 118.9 . . ?
C26 C27 C32 120.03(15) . . ?
C28 C27 C26 117.13(19) . . ?
C28 C27 C32 122.84(18) . . ?
C38 C39 C44 121.26(14) . . ?
C40 C39 C38 118.36(15) . . ?
C40 C39 C44 120.37(15) . . ?
C26 C31 C30 117.11(19) . . ?
C26 C31 C35 120.96(17) . . ?
C30 C31 C35 121.9(2) . . ?
C43 C47 H47 107.5 . . ?
C43 C47 C48 113.06(16) . . ?
C49 C47 C43 109.83(15) . . ?
C49 C47 H47 107.5 . . ?
C49 C47 C48 111.22(18) . . ?
C48 C47 H47 107.5 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.19(16) . . ?
C41 C40 H40 119.4 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C9 C10 118.28(14) . . ?
C8 C9 C13 121.07(16) . . ?
C10 C9 C13 120.65(16) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 C43 120.74(16) . . ?
C41 C42 H42 119.6 . . ?
C11 C10 H10 119.1 . . ?
C9 C10 C11 121.85(15) . . ?
C9 C10 H10 119.1 . . ?
C19 C18 C17 118.33(14) . . ?
C19 C18 C22 120.27(17) . . ?
C17 C18 C22 121.39(16) . . ?
C40 C41 C42 120.08(15) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C39 C44 H44 107.5 . . ?
C45 C44 C39 112.89(14) . . ?
C45 C44 H44 107.5 . . ?
C46 C44 C39 110.77(17) . . ?
C46 C44 H44 107.5 . . ?
C46 C44 C45 110.51(17) . . ?
C27 C32 H32 106.9 . . ?
C34 C32 C27 111.61(17) . . ?
C34 C32 H32 106.9 . . ?
C33 C32 C27 114.4(2) . . ?
C33 C32 H32 106.9 . . ?
C33 C32 C34 109.75(17) . . ?
O1 B1 N3 130.17(13) . . ?
O1 B1 N4 126.73(13) . . ?
N4 B1 N3 103.09(11) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.1(2) . . ?
C29 C28 H28 119.4 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.7(2) . . ?
C29 C30 H30 119.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C28 C29 C30 121.04(19) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C35 H35 109.7 . . ?
C31 C35 H35A 102.6 . . ?
C31 C35 C36 107.9(4) . . ?
C37 C35 C31 111.6(4) . . ?
C37 C35 H35 109.7 . . ?
C37 C35 C36 108.0(4) . . ?
C36 C35 H35 109.7 . . ?
C36A C35 C31 118.2(5) . . ?
C36A C35 H35A 102.6 . . ?
C36A C35 C37A 113.7(10) . . ?
C37A C35 C31 114.3(9) . . ?
C37A C35 H35A 102.6 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36A H36D 109.5 . . ?
C35 C36A H36E 109.5 . . ?
C35 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35 C37A H37D 109.5 . . ?
C35 C37A H37E 109.5 . . ?
C35 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 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
Zn1 O1 B1 N3 26.6(6) . . . . ?
Zn1 O1 B1 N4 -153.4(4) . . . . ?
Zn1 N2 C15 C20 90.71(13) . . . . ?
Zn1 N2 C15 C16 -88.87(15) . . . . ?
Zn1 N2 C4 C3 -7.8(2) . . . . ?
Zn1 N2 C4 C5 174.36(10) . . . . ?
Zn1 N1 C2 C3 0.7(2) . . . . ?
Zn1 N1 C2 C1 178.72(10) . . . . ?
Zn1 N1 C6 C7 -84.43(15) . . . . ?
Zn1 N1 C6 C11 95.01(14) . . . . ?
N2 Zn1 O1 B1 -161.0(4) . . . . ?
N2 C15 C20 C23 -2.61(19) . . . . ?
N2 C15 C20 C19 177.50(12) . . . . ?
N2 C15 C16 C17 -177.13(13) . . . . ?
N2 C15 C16 C21 3.2(2) . . . . ?
N2 C4 C3 C2 -7.6(3) . . . . ?
N1 Zn1 O1 B1 28.2(5) . . . . ?
N1 C2 C3 C4 11.8(3) . . . . ?
N1 C6 C7 C8 179.59(13) . . . . ?
N1 C6 C7 C12 0.1(2) . . . . ?
N1 C6 C11 C10 -179.14(14) . . . . ?
N1 C6 C11 C14 0.5(2) . . . . ?
N3 C26 C27 C32 -7.1(2) . . . . ?
N3 C26 C27 C28 173.40(14) . . . . ?
N3 C26 C31 C30 -173.82(15) . . . . ?
N3 C26 C31 C35 6.7(2) . . . . ?
N3 C24 C25 N4 0.1(2) . . . . ?
N4 C38 C43 C47 4.4(2) . . . . ?
N4 C38 C43 C42 -179.14(15) . . . . ?
N4 C38 C39 C40 179.35(14) . . . . ?
N4 C38 C39 C44 0.8(2) . . . . ?
C15 N2 C4 C3 169.35(13) . . . . ?
C15 N2 C4 C5 -8.5(2) . . . . ?
C15 C20 C19 C18 0.3(2) . . . . ?
C15 C16 C17 C18 -1.1(2) . . . . ?
C20 C15 C16 C17 3.3(2) . . . . ?
C20 C15 C16 C21 -176.33(14) . . . . ?
C20 C19 C18 C17 1.8(3) . . . . ?
C20 C19 C18 C22 -178.93(18) . . . . ?
C2 N1 C6 C7 93.57(16) . . . . ?
C2 N1 C6 C11 -86.98(17) . . . . ?
C4 N2 C15 C20 -86.34(16) . . . . ?
C4 N2 C15 C16 94.09(16) . . . . ?
C26 N3 C24 C25 -174.97(15) . . . . ?
C26 N3 B1 O1 -5.2(3) . . . . ?
C26 N3 B1 N4 174.81(13) . . . . ?
C26 C27 C32 C34 81.5(2) . . . . ?
C26 C27 C32 C33 -153.09(18) . . . . ?
C26 C27 C28 C29 1.5(3) . . . . ?
C26 C31 C30 C29 -0.7(3) . . . . ?
C26 C31 C35 C37 -100.9(3) . . . . ?
C26 C31 C35 C36 140.5(5) . . . . ?
C26 C31 C35 C36A 110.2(11) . . . . ?
C26 C31 C35 C37A -111.8(11) . . . . ?
C16 C15 C20 C23 176.97(13) . . . . ?
C16 C15 C20 C19 -2.9(2) . . . . ?
C16 C17 C18 C19 -1.4(3) . . . . ?
C16 C17 C18 C22 179.34(19) . . . . ?
C6 N1 C2 C3 -177.34(13) . . . . ?
C6 N1 C2 C1 0.65(19) . . . . ?
C6 C7 C8 C9 -0.9(2) . . . . ?
C6 C11 C10 C9 0.0(3) . . . . ?
C7 C6 C11 C10 0.3(2) . . . . ?
C7 C6 C11 C14 179.92(16) . . . . ?
C7 C8 C9 C10 1.2(2) . . . . ?
C7 C8 C9 C13 -178.06(16) . . . . ?
C23 C20 C19 C18 -179.57(15) . . . . ?
C5 C4 C3 C2 170.34(15) . . . . ?
C38 N4 C25 C24 -174.91(14) . . . . ?
C38 N4 B1 O1 -5.6(2) . . . . ?
C38 N4 B1 N3 174.42(13) . . . . ?
C38 C43 C47 C49 89.8(2) . . . . ?
C38 C43 C47 C48 -145.28(17) . . . . ?
C38 C43 C42 C41 -0.9(3) . . . . ?
C38 C39 C40 C41 0.4(3) . . . . ?
C38 C39 C44 C45 -133.72(18) . . . . ?
C38 C39 C44 C46 101.7(2) . . . . ?
C24 N3 C26 C27 78.87(18) . . . . ?
C24 N3 C26 C31 -102.97(17) . . . . ?
C24 N3 B1 O1 -179.70(16) . . . . ?
C24 N3 B1 N4 0.27(15) . . . . ?
C43 C38 C39 C40 -1.9(2) . . . . ?
C43 C38 C39 C44 179.54(15) . . . . ?
C43 C42 C41 C40 -0.6(3) . . . . ?
C1 C2 C3 C4 -166.22(15) . . . . ?
C11 C6 C7 C8 0.2(2) . . . . ?
C11 C6 C7 C12 -179.32(16) . . . . ?
C25 N4 C38 C43 71.9(2) . . . . ?
C25 N4 C38 C39 -109.32(17) . . . . ?
C25 N4 B1 O1 179.74(15) . . . . ?
C25 N4 B1 N3 -0.23(16) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C27 C26 C31 C30 4.3(2) . . . . ?
C27 C26 C31 C35 -175.25(15) . . . . ?
C27 C28 C29 C30 1.8(3) . . . . ?
C39 C38 C43 C47 -174.32(15) . . . . ?
C39 C38 C43 C42 2.1(2) . . . . ?
C39 C40 C41 C42 0.8(3) . . . . ?
C31 C26 C27 C32 174.77(15) . . . . ?
C31 C26 C27 C28 -4.7(2) . . . . ?
C31 C30 C29 C28 -2.3(3) . . . . ?
C47 C43 C42 C41 175.57(18) . . . . ?
C40 C39 C44 C45 47.8(2) . . . . ?
C40 C39 C44 C46 -76.8(2) . . . . ?
C21 C16 C17 C18 178.51(17) . . . . ?
C42 C43 C47 C49 -86.5(2) . . . . ?
C42 C43 C47 C48 38.4(3) . . . . ?
C44 C39 C40 C41 178.97(17) . . . . ?
C32 C27 C28 C29 -177.89(18) . . . . ?
B1 N3 C26 C27 -94.91(17) . . . . ?
B1 N3 C26 C31 83.25(19) . . . . ?
B1 N3 C24 C25 -0.21(18) . . . . ?
B1 N4 C38 C43 -102.06(18) . . . . ?
B1 N4 C38 C39 76.7(2) . . . . ?
B1 N4 C25 C24 0.12(19) . . . . ?
C12 C7 C8 C9 178.54(16) . . . . ?
C13 C9 C10 C11 178.55(16) . . . . ?
C28 C27 C32 C34 -99.1(2) . . . . ?
C28 C27 C32 C33 26.3(3) . . . . ?
C14 C11 C10 C9 -179.63(17) . . . . ?
C30 C31 C35 C37 79.6(3) . . . . ?
C30 C31 C35 C36 -39.0(5) . . . . ?
C30 C31 C35 C36A -69.2(11) . . . . ?
C30 C31 C35 C37A 68.7(11) . . . . ?
C35 C31 C30 C29 178.78(19) . . . . ?

_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 1.221
_oxdiff_exptl_absorpt_empirical_full_min 0.878
####################################################################### 
# 
# 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_119lglg24_auto
_database_code_depnum_ccdc_archive 'CCDC 2385166'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-09-19 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-08-15
_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        ?
_chemical_formula_moiety         'C46 H58 N4 Zn2'
_chemical_formula_sum            'C46 H58 N4 Zn2'
_chemical_formula_weight         797.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H10 B1'
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'
Zn Zn -1.5491 0.6778 '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                   21.7767(2)
_cell_length_b                   10.91670(10)
_cell_length_c                   36.1028(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8582.71(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    37536
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.3470
_cell_measurement_theta_min      2.4320
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            130609
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.820
_diffrn_reflns_theta_min         2.448
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     70.00 106.00   0.50   20.00    --   56.98  11.00  23.00   72
  2  ω     63.00  89.00   0.50   20.00    --   69.64 151.00   6.00   52
  3  ω     39.00  88.00   0.50   20.00    --   69.64-121.00  32.00   98
  4  ω     49.00  96.00   0.50   20.00    --   84.06  11.00  23.00   94
  5  ω     60.00 101.00   0.50   20.00    --   84.06-122.00 123.00   82
  6  ω     58.00  84.00   0.50   20.00    --   84.06-121.00  32.00   52
  7  ω     91.00 118.00   0.50   20.00    --   84.06 122.00-154.00   54
  8  ω     38.00  72.00   0.50   20.00    --   56.98 -94.00  60.00   68
  9  ω      4.00  29.00   0.50   20.00    --   56.98 -30.00 -90.00   50
 10  ω     54.00  98.00   0.50   20.00    --   56.98  30.00  60.00   88
 11  ω     12.00  37.00   0.50   20.00    --   56.98 -30.00-180.00   50
 12  ω     20.00  48.00   0.50   20.00    --   69.64 -45.00  60.00   56
 13  ω     25.00  50.00   0.50   20.00    --   69.64 -45.00  90.00   50
 14  ω     37.00  62.00   0.50   20.00    --   84.06 -61.00 120.00   50
 15  ω     46.00  71.00   0.50   20.00    --   84.06 -61.00  90.00   50
 16  ω     96.00 134.00   0.50   20.00    --   84.06  45.00-120.00   76
 17  ω     37.00  62.00   0.50   20.00    --   84.06 -61.00   0.00   50
 18  ω     69.00  99.00   0.50   20.00    --   84.06 -94.00 120.00   60
 19  ω     51.00  76.00   0.50   20.00    --   84.06 -94.00  30.00   50
 20  ω     68.00 105.00   0.50   20.00    --   84.06-111.00 120.00   74
 21  ω     43.00  69.00   0.50   20.00    --   84.06 -94.00   0.00   52
 22  ω     63.00  88.00   0.50   20.00    --   84.06 -94.00 -90.00   50
 23  ω     89.00 114.00   0.50   20.00    --   84.06  45.00 120.00   50
 24  ω     73.00  99.00   0.50   20.00    --   84.06 -94.00   0.00   52
 25  ω     43.00  68.00   0.50   20.00    --   84.06 -77.00-180.00   50
 26  ω     41.00  67.00   0.50   20.00    --   84.06-111.00-120.00   52
 27  ω     90.00 115.00   0.50   20.00    --   86.75  22.00 150.74   50
 28  ω     51.00  76.00   0.50   20.00    --   86.75  22.00 150.74   50
 29  ω     49.00 129.00   0.50   20.00    --   86.75   3.00-162.15  160
 30  ω     82.00 107.00   0.50   20.00    --   84.06 123.00-155.00   50
 31  ω     18.00  51.00   0.50   20.00    --   56.98-125.00-120.00   66
 32  ω     66.00  91.00   0.50   20.00    --   56.98-125.00-120.00   50
 33  ω      7.00  36.00   0.50   20.00    --   56.98 -30.00-150.00   58
 34  ω      4.00  29.00   0.50   20.00    --   56.98 -30.00  90.00   50
 35  ω     79.00 107.00   0.50   20.00    --   56.98  45.00 120.00   56
 36  ω     25.00  62.00   0.50   20.00    --   56.98 -94.00 120.00   74
 37  ω      7.00  33.00   0.50   20.00    --   56.98 -30.00   0.00   52
 38  ω     19.00  45.00   0.50   20.00    --   69.64 -45.00 120.00   52
 39  ω     49.00  75.00   0.50   20.00    --   69.64 -94.00 120.00   52
 40  ω     22.00  48.00   0.50   20.00    --   69.64 -45.00 -90.00   52
 41  ω     50.00  83.00   0.50   20.00    --   69.64 -94.00 -60.00   66
 42  ω     75.00 112.00   0.50   20.00    --   69.64  61.00  60.00   74
 43  ω     36.00  79.00   0.50   20.00    --   69.64 -94.00-150.00   86
 44  ω     19.00  44.00   0.50   20.00    --   69.64 -45.00-120.00   50
 45  ω     26.00  79.00   0.50   20.00    --   69.64 -94.00 -90.00  106
 46  ω     90.00 116.00   0.50   20.00    --   69.64  61.00 -60.00   52
 47  ω     20.00  46.00   0.50   20.00    --   69.64 -45.00 150.00   52
 48  ω     37.00  62.00   0.50   20.00    --   84.06 -61.00  30.00   50
 49  ω     47.00  74.00   0.50   20.00    --   84.06-111.00-180.00   54
 50  ω     69.00 108.00   0.50   20.00    --   84.06-111.00-120.00   78
 51  ω     43.00  68.00   0.50   20.00    --   84.06 -77.00-120.00   50
 52  ω     83.00 108.00   0.50   20.00    --   84.06-111.00 -60.00   50
 53  ω     43.00  68.00   0.50   20.00    --   84.06 -77.00  60.00   50
 54  ω     72.00  98.00   0.50   20.00    --   84.06 -94.00  90.00   52
 55  ω     52.00  99.00   0.50   20.00    --   84.06-111.00 -90.00   94
 56  ω     47.00  73.00   0.50   20.00    --   84.06 -77.00 -30.00   52
 57  ω     50.00  88.00   0.50   20.00    --   84.06 -77.00 -90.00   76
 58  ω     52.00  78.00   0.50   20.00    --   84.06 -77.00  30.00   52
 59  ω     95.00 121.00   0.50   20.00    --   84.06  45.00 150.00   52
 60  ω     78.00 108.00   0.50   20.00    --   84.06-111.00-180.00   60
 61  ω     43.00  68.00   0.50   20.00    --   84.06 -77.00   0.00   50
 62  ω    101.00 128.00   0.50   20.00    --   84.06 178.00  30.00   54
 63  ω     51.00  76.00   0.50   20.00    --   84.06 -94.00-150.00   50
 64  ω     55.00  81.00   0.50   20.00    --   84.06 -77.00-150.00   52
 65  ω     41.00  66.00   0.50   20.00    --   84.06 -61.00 -60.00   50
 66  ω     80.00 108.00   0.50   20.00    --   84.06-111.00  90.00   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      -0.0196696000
_diffrn_orient_matrix_UB_12      0.0075517000
_diffrn_orient_matrix_UB_13      0.0409321000
_diffrn_orient_matrix_UB_21      -0.0675289000
_diffrn_orient_matrix_UB_22      -0.0182721000
_diffrn_orient_matrix_UB_23      -0.0114895000
_diffrn_orient_matrix_UB_31      0.0077678000
_diffrn_orient_matrix_UB_32      -0.1396687000
_diffrn_orient_matrix_UB_33      0.0037281000
_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                7397
_reflns_number_total             8834
_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 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.034
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8834
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0803
_refine_ls_restrained_S_all      1.162
_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)+(0.0312P)²+46.4812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1829
_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:
 C42(H42), C40(H40), C17(H17), C3(H3), C19(H19), C8(H8), C31(H31), C26(H26),
 C33(H33), C10(H10)
2.b Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C1(H1A,H1B,H1C), C46(H46A,H46B,H46C), C45(H45A,H45B,
 H45C), C28(H28A,H28B,H28C), C21(H21A,H21B,H21C), C5(H5A,H5B,H5C), C14(H14A,
 H14B,H14C), C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C),
 C35(H35A,H35B,H35C), C23(H23A,H23B,H23C), C37(H37A,H37B,H37C), C13(H13A,H13B,
 H13C), C36(H36A,H36B,H36C)
;
_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
Zn1 Zn 0.50569(3) 0.53148(6) 0.60402(2) 0.03488(18) Uani 1 1 d . . . . .
Zn2 Zn 0.52852(3) 0.70794(7) 0.63751(2) 0.03637(18) Uani 1 1 d . . . . .
N2 N 0.42722(18) 0.4419(4) 0.59876(12) 0.0344(9) Uani 1 1 d . . . . .
N1 N 0.55313(18) 0.4186(4) 0.57232(12) 0.0349(9) Uani 1 1 d . . . . .
N3 N 0.58493(19) 0.7295(4) 0.68000(12) 0.0381(10) Uani 1 1 d . . . . .
N4 N 0.50058(18) 0.8809(4) 0.63704(12) 0.0377(10) Uani 1 1 d . . . . .
C41 C 0.3508(2) 0.9478(5) 0.56571(15) 0.0371(12) Uani 1 1 d . . . . .
C42 C 0.3414(2) 0.9197(5) 0.60239(15) 0.0380(12) Uani 1 1 d . . . . .
H42 H 0.300482 0.915191 0.611449 0.046 Uiso 1 1 calc R U . . .
C43 C 0.3898(2) 0.8976(5) 0.62676(14) 0.0362(11) Uani 1 1 d . . . . .
C15 C 0.3755(2) 0.4905(5) 0.61922(15) 0.0354(11) Uani 1 1 d . . . . .
C40 C 0.4111(2) 0.9570(5) 0.55293(15) 0.0363(11) Uani 1 1 d . . . . .
H40 H 0.418322 0.977902 0.527761 0.044 Uiso 1 1 calc R U . . .
C38 C 0.4499(2) 0.9089(5) 0.61314(14) 0.0344(11) Uani 1 1 d . . . . .
C4 C 0.4194(2) 0.3424(5) 0.57793(15) 0.0373(11) Uani 1 1 d . . . . .
C6 C 0.6185(2) 0.4331(5) 0.57112(14) 0.0343(11) Uani 1 1 d . . . . .
C16 C 0.3372(2) 0.5765(5) 0.60264(15) 0.0348(11) Uani 1 1 d . . . . .
C2 C 0.5278(2) 0.3275(5) 0.55280(14) 0.0343(11) Uani 1 1 d . . . . .
C39 C 0.4606(2) 0.9361(5) 0.57620(15) 0.0344(11) Uani 1 1 d . . . . .
C18 C 0.2778(2) 0.5868(5) 0.65951(16) 0.0395(12) Uani 1 1 d . . . . .
C29 C 0.6078(2) 0.6186(6) 0.69558(15) 0.0401(12) Uani 1 1 d . . . . .
C17 C 0.2881(2) 0.6218(5) 0.62305(16) 0.0397(12) Uani 1 1 d . . . . .
H17 H 0.260756 0.678434 0.611743 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4661(2) 0.2914(5) 0.55586(14) 0.0359(11) Uani 1 1 d . . . . .
H3 H 0.454332 0.223472 0.541045 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6003(2) 0.8375(6) 0.69442(15) 0.0404(12) Uani 1 1 d . . . . .
C30 C 0.6627(2) 0.5665(6) 0.68275(15) 0.0416(13) Uani 1 1 d . . . . .
C20 C 0.3674(2) 0.4559(5) 0.65602(16) 0.0429(13) Uani 1 1 d . . . . .
C44 C 0.5254(2) 0.9465(5) 0.56154(16) 0.0426(13) Uani 1 1 d . . . . .
H44A H 0.524282 0.958357 0.534643 0.064 Uiso 1 1 calc R U . . .
H44B H 0.548085 0.871257 0.567279 0.064 Uiso 1 1 calc R U . . .
H44C H 0.545927 1.016480 0.573186 0.064 Uiso 1 1 calc R U . . .
C11 C 0.6552(2) 0.3581(6) 0.59346(15) 0.0412(13) Uani 1 1 d . . . . .
C7 C 0.6443(2) 0.5252(5) 0.54905(15) 0.0407(12) Uani 1 1 d . . . . .
C19 C 0.3180(2) 0.5053(6) 0.67553(16) 0.0453(14) Uani 1 1 d . . . . .
H19 H 0.311969 0.482068 0.700620 0.054 Uiso 1 1 calc R U . . .
C1 C 0.5668(2) 0.2574(5) 0.52533(15) 0.0415(12) Uani 1 1 d . . . . .
H1A H 0.587946 0.315247 0.508944 0.062 Uiso 1 1 calc R U . . .
H1B H 0.540533 0.203368 0.510547 0.062 Uiso 1 1 calc R U . . .
H1C H 0.597235 0.208204 0.538707 0.062 Uiso 1 1 calc R U . . .
C46 C 0.3780(3) 0.8593(6) 0.66611(15) 0.0465(14) Uani 1 1 d . . . . .
H46A H 0.333650 0.857372 0.670673 0.070 Uiso 1 1 calc R U . . .
H46B H 0.397366 0.917930 0.683022 0.070 Uiso 1 1 calc R U . . .
H46C H 0.395289 0.777561 0.670303 0.070 Uiso 1 1 calc R U . . .
C45 C 0.2974(2) 0.9682(6) 0.53942(17) 0.0463(13) Uani 1 1 d . . . . .
H45A H 0.284938 0.889701 0.528605 0.069 Uiso 1 1 calc R U . . .
H45B H 0.310015 1.024260 0.519626 0.069 Uiso 1 1 calc R U . . .
H45C H 0.262812 1.003791 0.553032 0.069 Uiso 1 1 calc R U . . .
C34 C 0.5710(3) 0.5550(6) 0.72105(15) 0.0473(14) Uani 1 1 d . . . . .
C28 C 0.4993(3) 1.0968(5) 0.65579(17) 0.0464(14) Uani 1 1 d . . . . .
H28A H 0.496867 1.122681 0.629839 0.070 Uiso 1 1 calc R U . . .
H28B H 0.525889 1.153259 0.669499 0.070 Uiso 1 1 calc R U . . .
H28C H 0.458084 1.097489 0.666711 0.070 Uiso 1 1 calc R U . . .
C8 C 0.7082(3) 0.5392(6) 0.54935(16) 0.0464(14) Uani 1 1 d . . . . .
H8 H 0.726194 0.602703 0.535010 0.056 Uiso 1 1 calc R U . . .
C31 C 0.6800(3) 0.4519(6) 0.69602(16) 0.0480(14) Uani 1 1 d . . . . .
H31 H 0.717251 0.416357 0.687460 0.058 Uiso 1 1 calc R U . . .
C26 C 0.5738(2) 0.9485(6) 0.68316(15) 0.0431(13) Uani 1 1 d . . . . .
H26 H 0.590605 1.020078 0.694132 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3495(2) 0.6193(5) 0.56380(15) 0.0409(12) Uani 1 1 d . . . . .
H21A H 0.389314 0.661133 0.562924 0.061 Uiso 1 1 calc R U . . .
H21B H 0.317098 0.676072 0.556064 0.061 Uiso 1 1 calc R U . . .
H21C H 0.350213 0.548630 0.547069 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3580(2) 0.2783(5) 0.57719(18) 0.0477(14) Uani 1 1 d . . . . .
H5A H 0.347935 0.249132 0.602134 0.071 Uiso 1 1 calc R U . . .
H5B H 0.360001 0.208448 0.560174 0.071 Uiso 1 1 calc R U . . .
H5C H 0.326322 0.335586 0.568794 0.071 Uiso 1 1 calc R U . . .
C27 C 0.5256(2) 0.9684(5) 0.65784(15) 0.0407(12) Uani 1 1 d . . . . .
C33 C 0.5897(3) 0.4409(6) 0.73322(16) 0.0501(15) Uani 1 1 d . . . . .
H33 H 0.564349 0.397431 0.750123 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6264(3) 0.2666(6) 0.61942(17) 0.0506(15) Uani 1 1 d . . . . .
H14A H 0.599351 0.309296 0.636836 0.076 Uiso 1 1 calc R U . . .
H14B H 0.658731 0.223777 0.633186 0.076 Uiso 1 1 calc R U . . .
H14C H 0.602467 0.207064 0.605122 0.076 Uiso 1 1 calc R U . . .
C9 C 0.7459(3) 0.4630(7) 0.56997(16) 0.0506(15) Uani 1 1 d . . . . .
C12 C 0.6044(3) 0.6071(6) 0.52578(17) 0.0518(15) Uani 1 1 d . . . . .
H12A H 0.583886 0.558301 0.506649 0.078 Uiso 1 1 calc R U . . .
H12B H 0.629844 0.670082 0.513995 0.078 Uiso 1 1 calc R U . . .
H12C H 0.573465 0.646418 0.541512 0.078 Uiso 1 1 calc R U . . .
C22 C 0.2235(2) 0.6395(6) 0.68089(18) 0.0511(15) Uani 1 1 d . . . . .
H22A H 0.227176 0.728921 0.681987 0.077 Uiso 1 1 calc R U . . .
H22B H 0.223319 0.606131 0.706089 0.077 Uiso 1 1 calc R U . . .
H22C H 0.185199 0.617374 0.668344 0.077 Uiso 1 1 calc R U . . .
C10 C 0.7185(2) 0.3744(6) 0.59199(17) 0.0502(15) Uani 1 1 d . . . . .
H10 H 0.743895 0.322900 0.606636 0.060 Uiso 1 1 calc R U . . .
C32 C 0.6442(3) 0.3877(6) 0.72159(17) 0.0500(15) Uani 1 1 d . . . . .
C24 C 0.6469(3) 0.8427(7) 0.72546(16) 0.0534(16) Uani 1 1 d . . . . .
H24A H 0.633629 0.789448 0.745787 0.080 Uiso 1 1 calc R U . . .
H24B H 0.650466 0.927129 0.734449 0.080 Uiso 1 1 calc R U . . .
H24C H 0.686919 0.814960 0.716254 0.080 Uiso 1 1 calc R U . . .
C35 C 0.7007(3) 0.6315(6) 0.65391(16) 0.0500(15) Uani 1 1 d . . . . .
H35A H 0.677817 0.635076 0.630568 0.075 Uiso 1 1 calc R U . . .
H35B H 0.739202 0.586768 0.650076 0.075 Uiso 1 1 calc R U . . .
H35C H 0.709816 0.714846 0.662357 0.075 Uiso 1 1 calc R U . . .
C23 C 0.4115(3) 0.3687(7) 0.67442(18) 0.0592(18) Uani 1 1 d . . . . .
H23A H 0.406942 0.287019 0.663517 0.089 Uiso 1 1 calc R U . . .
H23B H 0.402583 0.364790 0.701000 0.089 Uiso 1 1 calc R U . . .
H23C H 0.453641 0.397683 0.670710 0.089 Uiso 1 1 calc R U . . .
C37 C 0.5110(3) 0.6100(7) 0.73424(18) 0.0583(17) Uani 1 1 d . . . . .
H37A H 0.518262 0.693333 0.743342 0.087 Uiso 1 1 calc R U . . .
H37B H 0.494096 0.559699 0.754278 0.087 Uiso 1 1 calc R U . . .
H37C H 0.481739 0.612601 0.713616 0.087 Uiso 1 1 calc R U . . .
C13 C 0.8151(3) 0.4777(8) 0.5695(2) 0.070(2) Uani 1 1 d . . . . .
H13A H 0.833153 0.415497 0.553224 0.105 Uiso 1 1 calc R U . . .
H13B H 0.831185 0.467595 0.594640 0.105 Uiso 1 1 calc R U . . .
H13C H 0.825613 0.559451 0.560258 0.105 Uiso 1 1 calc R U . . .
C36 C 0.6639(3) 0.2612(6) 0.7349(2) 0.0626(18) Uani 1 1 d . . . . .
H36A H 0.683181 0.216634 0.714410 0.094 Uiso 1 1 calc R U . . .
H36B H 0.627781 0.215887 0.743534 0.094 Uiso 1 1 calc R U . . .
H36C H 0.693286 0.269846 0.755262 0.094 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
Zn1 Zn2 2.3282(10) . ?
Zn1 N2 1.978(4) . ?
Zn1 N1 1.974(4) . ?
Zn2 N3 1.979(4) . ?
Zn2 N4 1.984(5) . ?
N2 C15 1.448(6) . ?
N2 C4 1.331(7) . ?
N1 C6 1.432(6) . ?
N1 C2 1.338(6) . ?
N3 C29 1.425(7) . ?
N3 C25 1.332(7) . ?
N4 C38 1.433(6) . ?
N4 C27 1.331(7) . ?
C41 C42 1.375(7) . ?
C41 C40 1.395(7) . ?
C41 C45 1.517(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.395(7) . ?
C43 C38 1.404(7) . ?
C43 C46 1.503(7) . ?
C15 C16 1.392(7) . ?
C15 C20 1.393(8) . ?
C40 H40 0.9500 . ?
C40 C39 1.387(7) . ?
C38 C39 1.386(7) . ?
C4 C3 1.407(7) . ?
C4 C5 1.510(7) . ?
C6 C11 1.400(7) . ?
C6 C7 1.400(7) . ?
C16 C17 1.389(7) . ?
C16 C21 1.502(7) . ?
C2 C3 1.405(7) . ?
C2 C1 1.513(7) . ?
C39 C44 1.511(7) . ?
C18 C17 1.389(8) . ?
C18 C19 1.376(8) . ?
C18 C22 1.524(7) . ?
C29 C30 1.402(7) . ?
C29 C34 1.403(7) . ?
C17 H17 0.9500 . ?
C3 H3 0.9500 . ?
C25 C26 1.403(8) . ?
C25 C24 1.514(7) . ?
C30 C31 1.393(8) . ?
C30 C35 1.508(7) . ?
C20 C19 1.394(7) . ?
C20 C23 1.506(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C11 C14 1.506(8) . ?
C11 C10 1.391(7) . ?
C7 C8 1.400(7) . ?
C7 C12 1.503(8) . ?
C19 H19 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C34 C33 1.382(9) . ?
C34 C37 1.516(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.517(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.397(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.408(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.387(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C9 C10 1.387(9) . ?
C9 C13 1.515(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C10 H10 0.9500 . ?
C32 C36 1.522(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
N2 Zn1 Zn2 130.06(12) . . ?
N1 Zn1 Zn2 134.92(12) . . ?
N1 Zn1 N2 95.02(17) . . ?
N3 Zn2 Zn1 129.29(14) . . ?
N3 Zn2 N4 94.82(18) . . ?
N4 Zn2 Zn1 135.85(13) . . ?
C15 N2 Zn1 116.2(3) . . ?
C4 N2 Zn1 124.6(3) . . ?
C4 N2 C15 119.2(4) . . ?
C6 N1 Zn1 117.9(3) . . ?
C2 N1 Zn1 123.7(3) . . ?
C2 N1 C6 118.4(4) . . ?
C29 N3 Zn2 115.0(3) . . ?
C25 N3 Zn2 124.3(4) . . ?
C25 N3 C29 120.7(4) . . ?
C38 N4 Zn2 116.4(3) . . ?
C27 N4 Zn2 123.5(4) . . ?
C27 N4 C38 120.1(5) . . ?
C42 C41 C40 118.4(5) . . ?
C42 C41 C45 121.4(5) . . ?
C40 C41 C45 120.2(5) . . ?
C41 C42 H42 118.9 . . ?
C41 C42 C43 122.2(5) . . ?
C43 C42 H42 118.9 . . ?
C42 C43 C38 118.0(5) . . ?
C42 C43 C46 121.0(5) . . ?
C38 C43 C46 121.0(5) . . ?
C16 C15 N2 119.7(5) . . ?
C16 C15 C20 121.1(5) . . ?
C20 C15 N2 119.1(5) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 C41 121.3(5) . . ?
C39 C40 H40 119.3 . . ?
C43 C38 N4 119.2(5) . . ?
C39 C38 N4 119.7(4) . . ?
C39 C38 C43 120.8(5) . . ?
N2 C4 C3 123.4(5) . . ?
N2 C4 C5 120.1(5) . . ?
C3 C4 C5 116.5(5) . . ?
C11 C6 N1 119.0(5) . . ?
C7 C6 N1 119.7(5) . . ?
C7 C6 C11 121.2(5) . . ?
C15 C16 C21 120.2(5) . . ?
C17 C16 C15 118.3(5) . . ?
C17 C16 C21 121.5(5) . . ?
N1 C2 C3 124.1(5) . . ?
N1 C2 C1 119.3(4) . . ?
C3 C2 C1 116.6(5) . . ?
C40 C39 C44 120.1(5) . . ?
C38 C39 C40 119.2(5) . . ?
C38 C39 C44 120.7(5) . . ?
C17 C18 C22 120.1(5) . . ?
C19 C18 C17 118.3(5) . . ?
C19 C18 C22 121.7(5) . . ?
C30 C29 N3 120.8(5) . . ?
C30 C29 C34 120.2(5) . . ?
C34 C29 N3 118.6(5) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 121.9(5) . . ?
C18 C17 H17 119.0 . . ?
C4 C3 H3 115.6 . . ?
C2 C3 C4 128.7(5) . . ?
C2 C3 H3 115.6 . . ?
N3 C25 C26 123.2(5) . . ?
N3 C25 C24 119.5(5) . . ?
C26 C25 C24 117.3(5) . . ?
C29 C30 C35 120.4(5) . . ?
C31 C30 C29 118.8(5) . . ?
C31 C30 C35 120.7(5) . . ?
C15 C20 C19 118.4(5) . . ?
C15 C20 C23 120.7(5) . . ?
C19 C20 C23 120.9(5) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C6 C11 C14 120.6(5) . . ?
C10 C11 C6 118.0(5) . . ?
C10 C11 C14 121.4(5) . . ?
C6 C7 C8 118.2(5) . . ?
C6 C7 C12 120.9(5) . . ?
C8 C7 C12 120.9(5) . . ?
C18 C19 C20 121.9(5) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C29 C34 C37 120.2(6) . . ?
C33 C34 C29 119.1(5) . . ?
C33 C34 C37 120.8(5) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(6) . . ?
C9 C8 H8 119.1 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.8(6) . . ?
C32 C31 H31 119.1 . . ?
C25 C26 H26 115.5 . . ?
C25 C26 C27 128.9(5) . . ?
C27 C26 H26 115.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C27 C28 118.8(5) . . ?
N4 C27 C26 124.1(5) . . ?
C26 C27 C28 117.1(5) . . ?
C34 C33 H33 118.9 . . ?
C34 C33 C32 122.2(6) . . ?
C32 C33 H33 118.9 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C9 C10 118.1(5) . . ?
C8 C9 C13 121.3(6) . . ?
C10 C9 C13 120.6(6) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C10 H10 118.7 . . ?
C9 C10 C11 122.5(6) . . ?
C9 C10 H10 118.7 . . ?
C31 C32 C36 120.4(6) . . ?
C33 C32 C31 117.9(6) . . ?
C33 C32 C36 121.6(6) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
Zn1 N2 C15 C16 90.6(5) . . . . ?
Zn1 N2 C15 C20 -85.5(5) . . . . ?
Zn1 N2 C4 C3 -2.4(7) . . . . ?
Zn1 N2 C4 C5 177.5(4) . . . . ?
Zn1 N1 C6 C11 97.7(5) . . . . ?
Zn1 N1 C6 C7 -79.5(6) . . . . ?
Zn1 N1 C2 C3 -8.1(7) . . . . ?
Zn1 N1 C2 C1 171.6(4) . . . . ?
Zn2 N3 C29 C30 90.6(5) . . . . ?
Zn2 N3 C29 C34 -82.3(6) . . . . ?
Zn2 N3 C25 C26 5.9(7) . . . . ?
Zn2 N3 C25 C24 -176.3(4) . . . . ?
Zn2 N4 C38 C43 88.7(5) . . . . ?
Zn2 N4 C38 C39 -85.6(5) . . . . ?
Zn2 N4 C27 C28 -178.5(4) . . . . ?
Zn2 N4 C27 C26 -1.5(7) . . . . ?
N2 C15 C16 C17 -179.8(5) . . . . ?
N2 C15 C16 C21 -0.4(7) . . . . ?
N2 C15 C20 C19 178.8(5) . . . . ?
N2 C15 C20 C23 -0.1(8) . . . . ?
N2 C4 C3 C2 3.8(9) . . . . ?
N1 C6 C11 C14 -2.2(8) . . . . ?
N1 C6 C11 C10 -179.6(5) . . . . ?
N1 C6 C7 C8 178.2(5) . . . . ?
N1 C6 C7 C12 -1.6(8) . . . . ?
N1 C2 C3 C4 2.1(9) . . . . ?
N3 C29 C30 C31 -173.4(5) . . . . ?
N3 C29 C30 C35 4.1(8) . . . . ?
N3 C29 C34 C33 173.0(5) . . . . ?
N3 C29 C34 C37 -5.6(8) . . . . ?
N3 C25 C26 C27 4.5(9) . . . . ?
N4 C38 C39 C40 176.7(5) . . . . ?
N4 C38 C39 C44 -4.9(7) . . . . ?
C41 C42 C43 C38 2.2(8) . . . . ?
C41 C42 C43 C46 -176.1(5) . . . . ?
C41 C40 C39 C38 -1.8(8) . . . . ?
C41 C40 C39 C44 179.9(5) . . . . ?
C42 C41 C40 C39 1.2(8) . . . . ?
C42 C43 C38 N4 -176.9(5) . . . . ?
C42 C43 C38 C39 -2.7(8) . . . . ?
C43 C38 C39 C40 2.5(8) . . . . ?
C43 C38 C39 C44 -179.1(5) . . . . ?
C15 N2 C4 C3 177.2(5) . . . . ?
C15 N2 C4 C5 -2.8(7) . . . . ?
C15 C16 C17 C18 2.2(8) . . . . ?
C15 C20 C19 C18 -0.2(9) . . . . ?
C40 C41 C42 C43 -1.5(8) . . . . ?
C38 N4 C27 C28 0.3(7) . . . . ?
C38 N4 C27 C26 177.4(5) . . . . ?
C4 N2 C15 C16 -89.1(6) . . . . ?
C4 N2 C15 C20 94.8(6) . . . . ?
C6 N1 C2 C3 169.9(5) . . . . ?
C6 N1 C2 C1 -10.4(7) . . . . ?
C6 C11 C10 C9 1.3(10) . . . . ?
C6 C7 C8 C9 1.7(9) . . . . ?
C16 C15 C20 C19 2.8(8) . . . . ?
C16 C15 C20 C23 -176.2(6) . . . . ?
C2 N1 C6 C11 -80.5(6) . . . . ?
C2 N1 C6 C7 102.3(6) . . . . ?
C29 N3 C25 C26 -172.3(5) . . . . ?
C29 N3 C25 C24 5.5(7) . . . . ?
C29 C30 C31 C32 0.2(9) . . . . ?
C29 C34 C33 C32 1.1(9) . . . . ?
C17 C18 C19 C20 -1.3(9) . . . . ?
C25 N3 C29 C30 -91.0(6) . . . . ?
C25 N3 C29 C34 96.1(6) . . . . ?
C25 C26 C27 N4 -7.0(9) . . . . ?
C25 C26 C27 C28 170.1(5) . . . . ?
C30 C29 C34 C33 0.0(9) . . . . ?
C30 C29 C34 C37 -178.6(6) . . . . ?
C30 C31 C32 C33 0.9(9) . . . . ?
C30 C31 C32 C36 178.6(6) . . . . ?
C20 C15 C16 C17 -3.8(8) . . . . ?
C20 C15 C16 C21 175.6(5) . . . . ?
C11 C6 C7 C8 1.1(8) . . . . ?
C11 C6 C7 C12 -178.7(5) . . . . ?
C7 C6 C11 C14 174.9(5) . . . . ?
C7 C6 C11 C10 -2.5(9) . . . . ?
C7 C8 C9 C10 -2.8(9) . . . . ?
C7 C8 C9 C13 178.8(6) . . . . ?
C19 C18 C17 C16 0.3(8) . . . . ?
C1 C2 C3 C4 -177.6(5) . . . . ?
C46 C43 C38 N4 1.3(8) . . . . ?
C46 C43 C38 C39 175.6(5) . . . . ?
C45 C41 C42 C43 178.3(5) . . . . ?
C45 C41 C40 C39 -178.6(5) . . . . ?
C34 C29 C30 C31 -0.6(8) . . . . ?
C34 C29 C30 C35 176.9(5) . . . . ?
C34 C33 C32 C31 -1.6(9) . . . . ?
C34 C33 C32 C36 -179.3(6) . . . . ?
C8 C9 C10 C11 1.3(10) . . . . ?
C21 C16 C17 C18 -177.2(5) . . . . ?
C5 C4 C3 C2 -176.2(5) . . . . ?
C27 N4 C38 C43 -90.2(6) . . . . ?
C27 N4 C38 C39 95.5(6) . . . . ?
C14 C11 C10 C9 -176.1(6) . . . . ?
C12 C7 C8 C9 -178.6(6) . . . . ?
C22 C18 C17 C16 179.7(5) . . . . ?
C22 C18 C19 C20 179.3(6) . . . . ?
C24 C25 C26 C27 -173.3(5) . . . . ?
C35 C30 C31 C32 -177.3(6) . . . . ?
C23 C20 C19 C18 178.8(6) . . . . ?
C37 C34 C33 C32 179.7(6) . . . . ?
C13 C9 C10 C11 179.7(6) . . . . ?

