data_nu-6000-oh-4_auto
_audit_creation_date               2025-09-21
# start Validation Reply Form
_vrf_RINTA01_nu-6000-oh-4_auto
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Powder crystal collected by Micro-ED.
;
# end Validation Reply Form
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C90 H30 N54 O12 Zn15'
_chemical_formula_sum              'C90 H30 N54 O12 Zn15'
_chemical_formula_weight           3040.45
_chemical_melting_point            ?
_chemical_oxdiff_formula           CNOZn
_chemical_oxdiff_usercomment       'CSD: EQUNEL'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0000 0.0000 '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' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zn' 'Zn' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_diffrn_oxdiff_scatteringfactors_ed
;
UCLA (2022) https://srv.mbi.ucla.edu/faes/data
;
_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        'cubic'
_space_group_IT_number             223
_space_group_name_H-M_alt          'P m -3 n'
_space_group_name_Hall             '-P 4n 2 3'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-x, y, -z'
 'x, -y, -z'
 'z, x, y'
 'z, -x, -y'
 '-z, -x, y'
 '-z, x, -y'
 'y, z, x'
 '-y, z, -x'
 'y, -z, -x'
 '-y, -z, x'
 'y+1/2, x+1/2, -z+1/2'
 '-y+1/2, -x+1/2, -z+1/2'
 'y+1/2, -x+1/2, z+1/2'
 '-y+1/2, x+1/2, z+1/2'
 'x+1/2, z+1/2, -y+1/2'
 '-x+1/2, z+1/2, y+1/2'
 '-x+1/2, -z+1/2, -y+1/2'
 'x+1/2, -z+1/2, y+1/2'
 'z+1/2, y+1/2, -x+1/2'
 'z+1/2, -y+1/2, x+1/2'
 '-z+1/2, y+1/2, x+1/2'
 '-z+1/2, -y+1/2, -x+1/2'
 '-x, -y, -z'
 'x, y, -z'
 'x, -y, z'
 '-x, y, z'
 '-z, -x, -y'
 '-z, x, y'
 'z, x, -y'
 'z, -x, y'
 '-y, -z, -x'
 'y, -z, x'
 '-y, z, x'
 'y, z, -x'
 '-y-1/2, -x-1/2, z-1/2'
 'y-1/2, x-1/2, z-1/2'
 '-y-1/2, x-1/2, -z-1/2'
 'y-1/2, -x-1/2, -z-1/2'
 '-x-1/2, -z-1/2, y-1/2'
 'x-1/2, -z-1/2, -y-1/2'
 'x-1/2, z-1/2, y-1/2'
 '-x-1/2, z-1/2, -y-1/2'
 '-z-1/2, -y-1/2, x-1/2'
 '-z-1/2, y-1/2, -x-1/2'
 'z-1/2, -y-1/2, -x-1/2'
 'z-1/2, y-1/2, x-1/2'

_cell_length_a                     22.6230(16)
_cell_length_b                     22.6230(16)
_cell_length_c                     22.6230(16)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       11578(2)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      2555
_cell_measurement_temperature      298
_cell_measurement_theta_max        0.8260
_cell_measurement_theta_min        0.0430
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.000
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.53228
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.93a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear dark yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      0.872
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         cube
_exptl_crystal_F_000               951
_exptl_crystal_size_max            0.001
_exptl_crystal_size_mid            0.001
_exptl_crystal_size_min            0.001
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.3891
_diffrn_reflns_av_unetI/netI       0.1246
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         28
_diffrn_reflns_limit_h_min         -28
_diffrn_reflns_limit_k_max         26
_diffrn_reflns_limit_k_min         -25
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -26
_diffrn_reflns_number              47666
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          0.863
_diffrn_reflns_theta_max           0.898
_diffrn_reflns_theta_min           0.045
_diffrn_ambient_temperature        298
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix-ED
loop_
  _diffrn_frame_id
  _diffrn_frame_h
  _diffrn_frame_k
  _diffrn_frame_l
  _diffrn_frame_start_angle
  _diffrn_frame_end_angle
  _diffrn_frame_scale
 1 -1.00000 0.52025 -0.85935 -50.000 -49.500 1.334
 2 -1.00000 0.53117 -0.87308 -49.500 -49.000 1.332
 3 -1.00000 0.54229 -0.88705 -49.000 -48.500 1.324
 4 -1.00000 0.55360 -0.90126 -48.500 -48.000 1.313
 5 -1.00000 0.56512 -0.91574 -48.000 -47.500 1.297
 6 -1.00000 0.57686 -0.93049 -47.500 -47.000 1.269
 7 -1.00000 0.58872 -0.94553 -47.000 -46.500 1.236
 8 -1.00000 0.57842 -0.78269 -46.500 -46.000 1.196
 9 -1.00000 0.48062 -0.82946 -46.000 -45.500 1.219
 10 -1.00000 0.75197 -0.95879 -45.500 -45.000 1.255
 11 -0.80207 1.00000 -0.85981 -45.000 -44.500 1.250
 12 -0.67274 0.34563 -1.00000 -44.500 -44.000 1.268
 13 -0.95933 0.63869 -1.00000 -44.000 -43.500 1.294
 14 -0.94374 0.64121 -1.00000 -43.500 -43.000 1.311
 15 -0.92841 0.64383 -1.00000 -43.000 -42.500 1.314
 16 -0.91301 0.64629 -1.00000 -42.500 -42.000 1.314
 17 -0.89800 0.64865 -1.00000 -42.000 -41.500 1.314
 18 -0.88285 0.65110 -1.00000 -41.500 -41.000 1.309
 19 -0.86800 0.65343 -1.00000 -41.000 -40.500 1.295
 20 -0.85361 0.65574 -1.00000 -40.500 -40.000 1.262
 21 -0.83902 0.65799 -1.00000 -40.000 -39.500 1.232
 22 -0.93161 0.57485 -1.00000 -39.500 -39.000 1.253
 23 -1.00000 0.68185 -0.94042 -39.000 -38.500 1.272
 24 -0.79645 0.66474 -1.00000 -38.500 -38.000 1.271
 25 -0.78221 0.66701 -1.00000 -38.000 -37.500 1.270
 26 -0.76846 0.66926 -1.00000 -37.500 -37.000 1.258
 27 -0.60104 0.61714 -1.00000 -37.000 -36.500 1.257
 28 -0.74117 0.67362 -1.00000 -36.500 -36.000 1.247
 29 -0.72755 0.67589 -1.00000 -36.000 -35.500 1.232
 30 -0.73832 1.00000 -0.76819 -35.500 -35.000 1.209
 31 -0.70073 0.68030 -1.00000 -35.000 -34.500 1.186
 32 -0.66943 0.99362 -1.00000 -34.500 -34.000 1.160
 33 -0.53659 0.08701 -1.00000 -34.000 -33.500 1.165
 34 -0.72813 0.70925 -1.00000 -33.500 -33.000 1.196
 35 -0.64850 0.68871 -1.00000 -33.000 -32.500 1.242
 36 -0.63579 0.69079 -1.00000 -32.500 -32.000 1.251
 37 -0.80936 0.87333 -1.00000 -32.000 -31.500 1.258
 38 -0.61049 0.69497 -1.00000 -31.500 -31.000 1.270
 39 -0.59802 0.69715 -1.00000 -31.000 -30.500 1.276
 40 -0.58570 0.69908 -1.00000 -30.500 -30.000 1.278
 41 -0.57338 0.70107 -1.00000 -30.000 -29.500 1.265
 42 -0.56105 0.70306 -1.00000 -29.500 -29.000 1.242
 43 -0.54883 0.70509 -1.00000 -29.000 -28.500 1.198
 44 -0.41714 0.75813 -1.00000 -28.500 -28.000 1.153
 45 -0.52468 0.70915 -1.00000 -28.000 -27.500 1.158
 46 -0.56047 0.48338 -1.00000 -27.500 -27.000 1.164
 47 -0.56897 0.92226 -1.00000 -27.000 -26.500 1.180
 48 -0.48929 0.71461 -1.00000 -26.500 -26.000 1.197
 49 -0.47749 0.71663 -1.00000 -26.000 -25.500 1.206
 50 -0.46575 0.71855 -1.00000 -25.500 -25.000 1.210
 51 -0.45403 0.72039 -1.00000 -25.000 -24.500 1.240
 52 -0.33000 0.60053 -1.00000 -24.500 -24.000 1.247
 53 -0.48260 0.72953 -1.00000 -24.000 -23.500 1.241
 54 -0.41918 0.72605 -1.00000 -23.500 -23.000 1.252
 55 -0.40767 0.72788 -1.00000 -23.000 -22.500 1.253
 56 -0.87263 1.00000 -0.95278 -22.500 -22.000 1.248
 57 -0.44838 0.48020 -1.00000 -22.000 -21.500 1.232
 58 -0.37330 0.73368 -1.00000 -21.500 -21.000 1.222
 59 -0.57130 0.77151 -1.00000 -21.000 -20.500 1.215
 60 -0.49531 0.94694 -1.00000 -20.500 -20.000 1.214
 61 -0.33932 0.73941 -1.00000 -20.000 -19.500 1.200
 62 -0.32824 0.74139 -1.00000 -19.500 -19.000 1.185
 63 -0.31717 0.74331 -1.00000 -19.000 -18.500 1.160
 64 -0.30613 0.74521 -1.00000 -18.500 -18.000 1.136
 65 -0.03164 0.61173 -1.00000 -18.000 -17.500 1.108
 66 -0.28414 0.74894 -1.00000 -17.500 -17.000 1.068
 67 -0.38443 0.65662 -1.00000 -17.000 -16.500 0.995
 68 -0.47324 0.78994 -1.00000 -16.500 -16.000 0.925
 69 -0.25115 0.75445 -1.00000 -16.000 -15.500 0.848
 70 -0.28227 0.26489 -1.00000 -15.500 -15.000 0.904
 71 -0.22927 0.75795 -1.00000 -15.000 -14.500 0.936
 72 -0.21832 0.75980 -1.00000 -14.500 -14.000 0.968
 73 -0.20743 0.76152 -1.00000 -14.000 -13.500 0.982
 74 -0.19643 0.76335 -1.00000 -13.500 -13.000 0.994
 75 -0.18549 0.76515 -1.00000 -13.000 -12.500 1.001
 76 -0.17461 0.76697 -1.00000 -12.500 -12.000 1.012
 77 -0.16374 0.76873 -1.00000 -12.000 -11.500 1.022
 78 -0.15288 0.77050 -1.00000 -11.500 -11.000 1.016
 79 -0.14200 0.77241 -1.00000 -11.000 -10.500 1.003
 80 -0.13113 0.77417 -1.00000 -10.500 -10.000 0.989
 81 -0.12019 0.77597 -1.00000 -10.000 -9.500 0.985
 82 -0.10936 0.77775 -1.00000 -9.500 -9.000 0.996
 83 -0.09841 0.77941 -1.00000 -9.000 -8.500 0.996
 84 -0.08746 0.78116 -1.00000 -8.500 -8.000 1.003
 85 -0.07667 0.78282 -1.00000 -8.000 -7.500 1.002
 86 -0.06580 0.78459 -1.00000 -7.500 -7.000 0.993
 87 0.06865 0.87630 -1.00000 -7.000 -6.500 0.992
 88 -0.04397 0.78834 -1.00000 -6.500 -6.000 0.983
 89 -0.03304 0.79010 -1.00000 -6.000 -5.500 0.972
 90 -0.02208 0.79189 -1.00000 -5.500 -5.000 0.944
 91 0.05591 0.50198 -1.00000 -5.000 -4.500 0.920
 92 0.05443 0.61977 -1.00000 -4.500 -4.000 0.917
 93 0.25757 0.78503 -1.00000 -4.000 -3.500 0.931
 94 0.02172 0.79913 -1.00000 -3.500 -3.000 0.941
 95 0.03278 0.80097 -1.00000 -3.000 -2.500 0.947
 96 0.04388 0.80283 -1.00000 -2.500 -2.000 0.952
 97 0.05501 0.80470 -1.00000 -2.000 -1.500 0.961
 98 -0.05526 0.66112 -1.00000 -1.500 -1.000 0.962
 99 0.07705 0.80841 -1.00000 -1.000 -0.500 0.953
 100 0.08818 0.81024 -1.00000 -0.500 0.000 0.965
 101 0.09944 0.81210 -1.00000 0.000 0.500 0.976
 102 0.11076 0.81398 -1.00000 0.500 1.000 0.982
 103 0.12183 0.81573 -1.00000 1.000 1.500 0.981
 104 0.13321 0.81755 -1.00000 1.500 2.000 0.984
 105 0.14452 0.81938 -1.00000 2.000 2.500 1.042
 106 -0.42544 1.00000 -0.89459 2.500 3.000 1.130
 107 0.16744 0.82298 -1.00000 3.000 3.500 1.119
 108 -0.07062 1.00000 -0.91689 3.500 4.000 1.109
 109 0.19051 0.82671 -1.00000 4.000 4.500 1.104
 110 0.20218 0.82857 -1.00000 4.500 5.000 1.100
 111 0.21390 0.83044 -1.00000 5.000 5.500 1.100
 112 0.22568 0.83232 -1.00000 5.500 6.000 1.112
 113 0.23741 0.83411 -1.00000 6.000 6.500 1.120
 114 0.24957 0.83611 -1.00000 6.500 7.000 1.112
 115 0.26152 0.83811 -1.00000 7.000 7.500 1.108
 116 0.27347 0.84009 -1.00000 7.500 8.000 1.106
 117 0.18396 0.85086 -1.00000 8.000 8.500 1.105
 118 0.29753 0.84406 -1.00000 8.500 9.000 1.105
 119 0.30970 0.84606 -1.00000 9.000 9.500 1.099
 120 0.32195 0.84806 -1.00000 9.500 10.000 1.098
 121 0.33427 0.85008 -1.00000 10.000 10.500 1.096
 122 0.34667 0.85212 -1.00000 10.500 11.000 1.087
 123 0.35912 0.85417 -1.00000 11.000 11.500 1.069
 124 0.37164 0.85627 -1.00000 11.500 12.000 1.051
 125 0.38425 0.85827 -1.00000 12.000 12.500 1.035
 126 0.39702 0.86039 -1.00000 12.500 13.000 1.014
 127 0.40988 0.86252 -1.00000 13.000 13.500 0.990
 128 0.48309 0.67875 -1.00000 13.500 14.000 0.985
 129 0.43590 0.86683 -1.00000 14.000 14.500 0.994
 130 0.40499 0.98704 -1.00000 14.500 15.000 1.008
 131 0.46227 0.87125 -1.00000 15.000 15.500 1.006
 132 0.47565 0.87349 -1.00000 15.500 16.000 1.007
 133 0.48921 0.87570 -1.00000 16.000 16.500 1.006
 134 0.50293 0.87794 -1.00000 16.500 17.000 1.010
 135 0.51676 0.88019 -1.00000 17.000 17.500 1.012
 136 0.53072 0.88246 -1.00000 17.500 18.000 1.011
 137 0.54480 0.88475 -1.00000 18.000 18.500 1.010
 138 0.55891 0.88700 -1.00000 18.500 19.000 1.003
 139 0.43095 1.00000 -0.98157 19.000 19.500 0.994
 140 0.58760 0.89188 -1.00000 19.500 20.000 0.987
 141 0.60218 0.89442 -1.00000 20.000 20.500 0.979
 142 0.61707 0.89681 -1.00000 20.500 21.000 0.971
 143 0.63187 0.89923 -1.00000 21.000 21.500 0.962
 144 0.64692 0.90180 -1.00000 21.500 22.000 0.952
 145 0.66210 0.90437 -1.00000 22.000 22.500 0.943
 146 0.67751 0.90676 -1.00000 22.500 23.000 0.928
 147 0.69320 0.90940 -1.00000 23.000 23.500 0.907
 148 0.70880 0.91199 -1.00000 23.500 24.000 0.889
 149 0.72475 0.91470 -1.00000 24.000 24.500 0.872
 150 0.74076 0.91731 -1.00000 24.500 25.000 0.879
 151 0.75721 0.91989 -1.00000 25.000 25.500 0.889
 152 0.77353 0.92245 -1.00000 25.500 26.000 0.879
 153 0.78998 0.92509 -1.00000 26.000 26.500 0.872
 154 0.80698 0.92807 -1.00000 26.500 27.000 0.863
 155 0.82406 0.93055 -1.00000 27.000 27.500 0.852
 156 0.84127 0.93328 -1.00000 27.500 28.000 0.851
 157 0.85896 0.93632 -1.00000 28.000 28.500 0.832
 158 0.87662 0.93917 -1.00000 28.500 29.000 0.801
 159 0.89501 0.94237 -1.00000 29.000 29.500 0.781
 160 0.91293 0.94512 -1.00000 29.500 30.000 0.760
 161 0.93161 0.94822 -1.00000 30.000 30.500 0.720
 162 0.95026 0.95131 -1.00000 30.500 31.000 0.684
 163 0.96949 0.95447 -1.00000 31.000 31.500 0.681
 164 0.98898 0.95771 -1.00000 31.500 32.000 0.713
 165 0.79062 0.90801 -1.00000 32.000 32.500 0.746
 166 1.00000 0.93735 -0.97222 32.500 33.000 0.749
 167 1.00000 0.92234 -0.95326 33.000 33.500 0.758
 168 1.00000 0.90748 -0.93460 33.500 34.000 0.756
 169 1.00000 0.89276 -0.91597 34.000 34.500 0.749
 170 1.00000 0.87836 -0.89803 34.500 35.000 0.742
 171 1.00000 0.86373 -0.87978 35.000 35.500 0.731
 172 1.00000 0.85010 -0.86259 35.500 36.000 0.720
 173 1.00000 0.61189 -0.85514 36.000 36.500 0.703
 174 1.00000 0.82385 -0.82957 36.500 37.000 0.688
 175 1.00000 0.81124 -0.81380 37.000 37.500 0.689
 176 1.00000 0.79871 -0.79804 37.500 38.000 0.702
 177 1.00000 0.78653 -0.78267 38.000 38.500 0.719
 178 1.00000 0.77453 -0.76747 38.500 39.000 0.740
 179 1.00000 0.76303 -0.75286 39.000 39.500 0.756
 180 1.00000 0.75207 -0.73942 39.500 40.000 0.771
 181 1.00000 0.74098 -0.72534 40.000 40.500 0.788
 182 1.00000 0.73034 -0.71184 40.500 41.000 0.804
 183 1.00000 0.71942 -0.69802 41.000 41.500 0.815
 184 1.00000 0.70894 -0.68481 41.500 42.000 0.833
 185 1.00000 0.69822 -0.67149 42.000 42.500 0.847
 186 1.00000 0.68772 -0.65818 42.500 43.000 0.853
 187 1.00000 0.67732 -0.64522 43.000 43.500 0.863
 188 1.00000 0.66718 -0.63253 43.500 44.000 0.871
 189 1.00000 0.65711 -0.61990 44.000 44.500 0.878
 190 1.00000 0.64734 -0.60766 44.500 45.000 0.885
 191 1.00000 0.63760 -0.59542 45.000 45.500 0.897
 192 1.00000 0.62793 -0.58336 45.500 46.000 0.904
 193 1.00000 0.61858 -0.57145 46.000 46.500 0.906
 194 1.00000 0.60940 -0.56001 46.500 47.000 0.909
 195 1.00000 0.60023 -0.54841 47.000 47.500 0.909
 196 1.00000 0.59132 -0.53723 47.500 48.000 0.908
 197 1.00000 0.58253 -0.52620 48.000 48.500 0.907
 198 1.00000 0.57385 -0.51531 48.500 49.000 0.904
 199 1.00000 0.56529 -0.50457 49.000 49.500 0.908
 200 1.00000 0.55683 -0.49396 49.500 50.000 1.000

_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -50.00  50.00   0.50    5.00    --    0.00   0.00   0.00  200
;
_diffrn_measurement_device         'electron diffractometer'
_diffrn_measurement_device_type   
 'XtaLAB Synergy-ED, HyPix-ED, electron source at 200keV'
_diffrn_measurement_method         'continuous rotation electron diffraction'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0000822000
_diffrn_orient_matrix_UB_12        0.0006941000
_diffrn_orient_matrix_UB_13        -0.0008578000
_diffrn_orient_matrix_UB_21        0.0011002000
_diffrn_orient_matrix_UB_22        0.0000603000
_diffrn_orient_matrix_UB_23        0.0001528000
_diffrn_orient_matrix_UB_31        0.0001415000
_diffrn_orient_matrix_UB_32        -0.0008613000
_diffrn_orient_matrix_UB_33        -0.0006852000
_diffrn_oxdiff_digest_creation
;
CAP 1.171.44.93a, AC 1.5-ac7-013
;
_diffrn_oxdiff_digest_hkl
;
436ab1c74d0faf665ce2c53a2cc866c51a2799
;
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_radiation_monochromator    none
_diffrn_radiation_probe            electron
_diffrn_radiation_type             electron
_diffrn_radiation_wavelength       0.0251
_diffrn_source                     'electron diffractometer'
_diffrn_source_type                'JEOL JSM-2300ED, LaB6'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1519
_reflns_number_total               2138
_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 1.171.44.93a (Rigaku OD, 2025)'
_computing_data_collection        
 'CrysAlisPro system (CCD 44.93a 64-bit (release 10-02-2025))'
_computing_data_reduction          'CrysAlisPro 1.171.44.93a (Rigaku OD, 2025)'
_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      'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max           0.451
_refine_diff_density_min           -0.185
_refine_diff_density_rms           0.102
_refine_ls_extinction_coef         5520(43)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     1.686
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       77
_refine_ls_number_reflns           2138
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.2717
_refine_ls_R_factor_gt             0.2522
_refine_ls_restrained_S_all        1.686
_refine_ls_shift/su_max            0.010
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.4793
_refine_ls_wR_factor_ref           0.4939
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_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 1.000000 0.750000 0.500000 0.0464(15) Uani 1 8 d S T P . .
 Zn2 Zn 1.000000 0.65379(15) 0.36999(15) 0.0515(10) Uani 1 2 d S T P . .
 N1 N 0.9321(3) 0.750000 0.4321(3) 0.048(2) Uani 1 2 d S T P . .
 N2 N 0.9307(3) 0.7127(3) 0.3853(3) 0.0532(18) Uani 1 1 d . . . . .
 N3 N 1.000000 0.6452(5) 0.500000 0.051(3) Uani 1 4 d S T P . .
 N4 N 1.000000 0.6127(5) 0.4508(4) 0.061(3) Uani 1 2 d S T P . .
 C1 C 1.000000 0.5519(4) 0.4674(5) 0.055(3) Uani 1 2 d S T P . .
 C2 C 0.8047(4) 0.7251(3) 0.2772(4) 0.062(3) Uani 1 1 d . . . . .
 C3 C 0.8573(3) 0.7003(4) 0.2996(4) 0.067(3) Uani 1 1 d . . . . .
 H3 H 0.876028 0.668694 0.281132 0.080 Uiso 1 1 calc R U . . .
 C4 C 0.8802(3) 0.7263(3) 0.3521(3) 0.0512(19) Uani 1 1 d . . . . .
 C5 C 1.000000 0.500000 0.4296(7) 0.063(4) Uani 1 4 d S T P . .
 H5 H 1.000000 0.500000 0.388502 0.076 Uiso 1 4 calc R U P . .
 O1 O 1.000000 0.5998(17) 0.283(2) 0.29(2) Uani 1 2 d S T P . .


_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 2.171(9) . ?
 Zn1 N1 2.171(9) 3_756 ?
 Zn1 N1 2.171(9) 28_755 ?
 Zn1 N1 2.171(9) 26_556 ?
 Zn1 N3 2.370(12) . ?
 Zn1 N3 2.370(12) 45_775 ?
 Zn2 N2 2.087(7) . ?
 Zn2 N2 2.087(7) 28_755 ?
 Zn2 N4 2.051(9) . ?
 N1 N2 1.355(8) . ?
 N1 N2 1.355(8) 22_564 ?
 N2 C4 1.401(9) . ?
 N3 N4 1.333(13) . ?
 N3 N4 1.333(13) 26_556 ?
 N4 C1 1.428(13) . ?
 C1 C1 1.48(2) 26_556 ?
 C1 C5 1.451(14) . ?
 C2 C2 1.556(12) 14_665 ?
 C2 C2 1.429(13) 22_564 ?
 C2 C3 1.411(9) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.424(9) . ?
 C4 C4 1.397(13) 22_564 ?
 C5 H5 0.9300 . ?

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 N1 180.0 . 3_756 ?
 N1 Zn1 N1 90.000(1) 3_756 28_755 ?
 N1 Zn1 N1 90.000(1) . 28_755 ?
 N1 Zn1 N1 90.0 3_756 26_556 ?
 N1 Zn1 N1 90.000(1) . 26_556 ?
 N1 Zn1 N1 180.0 28_755 26_556 ?
 N1 Zn1 N3 90.000(1) . 45_775 ?
 N1 Zn1 N3 90.0 28_755 . ?
 N1 Zn1 N3 90.000(1) 3_756 . ?
 N1 Zn1 N3 90.000(2) 3_756 45_775 ?
 N1 Zn1 N3 90.000(2) . . ?
 N1 Zn1 N3 90.000(1) 26_556 . ?
 N1 Zn1 N3 90.0 26_556 45_775 ?
 N1 Zn1 N3 90.000(1) 28_755 45_775 ?
 N3 Zn1 N3 180.0 . 45_775 ?
 N2 Zn2 N2 97.4(4) . 28_755 ?
 N4 Zn2 N2 98.1(3) . 28_755 ?
 N4 Zn2 N2 98.1(3) . . ?
 N2 N1 Zn1 124.8(4) 22_564 . ?
 N2 N1 Zn1 124.8(4) . . ?
 N2 N1 N2 110.5(8) 22_564 . ?
 N1 N2 Zn2 120.6(5) . . ?
 N1 N2 C4 107.5(6) . . ?
 C4 N2 Zn2 131.6(5) . . ?
 N4 N3 Zn1 123.5(6) 26_556 . ?
 N4 N3 Zn1 123.5(6) . . ?
 N4 N3 N4 113.1(12) . 26_556 ?
 N3 N4 Zn2 119.6(8) . . ?
 N3 N4 C1 108.3(9) . . ?
 C1 N4 Zn2 132.1(8) . . ?
 N4 C1 C1 105.2(6) . 26_556 ?
 N4 C1 C5 128.8(10) . . ?
 C5 C1 C1 126.1(7) . 26_556 ?
 C2 C2 C2 119.80(13) 22_564 14_665 ?
 C3 C2 C2 118.5(4) . 14_665 ?
 C3 C2 C2 121.6(4) . 22_564 ?
 C2 C3 H3 121.9 . . ?
 C2 C3 C4 116.3(6) . . ?
 C4 C3 H3 121.9 . . ?
 N2 C4 C3 130.7(6) . . ?
 C4 C4 N2 107.2(4) 22_564 . ?
 C4 C4 C3 122.1(4) 22_564 . ?
 C1 C5 C1 107.9(14) 2_765 . ?
 C1 C5 H5 126.1 . . ?
 C1 C5 H5 126.1 2_765 . ?

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 N2 Zn2 -5.0(6) . . . . ?
 Zn1 N1 N2 C4 179.6(4) . . . . ?
 Zn1 N3 N4 Zn2 0.000(4) . . . . ?
 Zn1 N3 N4 C1 180.000(3) . . . . ?
 Zn2 N2 C4 C3 6.4(14) . . . . ?
 Zn2 N2 C4 C4 -173.7(7) . . . 22_564 ?
 Zn2 N4 C1 C1 180.000(3) . . . 26_556 ?
 Zn2 N4 C1 C5 0.000(5) . . . . ?
 N1 N2 C4 C3 -178.8(9) . . . . ?
 N1 N2 C4 C4 1.0(10) . . . 22_564 ?
 N2 N1 N2 Zn2 175.0(6) 22_564 . . . ?
 N2 N1 N2 C4 -0.4(4) 22_564 . . . ?
 N3 N4 C1 C1 0.000(4) . . . 26_556 ?
 N3 N4 C1 C5 180.000(4) . . . . ?
 N4 N3 N4 Zn2 180.000(2) 26_556 . . . ?
 N4 N3 N4 C1 0.000(4) 26_556 . . . ?
 N4 C1 C5 C1 180.000(3) . . . 2_765 ?
 C1 C1 C5 C1 0.000(4) 26_556 . . 2_765 ?
 C2 C2 C3 C4 -175.2(10) 14_665 . . . ?
 C2 C2 C3 C4 2.1(18) 22_564 . . . ?
 C2 C3 C4 N2 -179.9(9) . . . . ?
 C2 C3 C4 C4 0.3(16) . . . 22_564 ?


_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  1.508
_oxdiff_exptl_absorpt_empirical_full_min  0.737
_oxdiff_exptl_crystal_thickness    1000.0
