data_xt8018-c-1-13
_audit_creation_date               2025-09-21
# start Validation Reply Form
_vrf_RINTA01_xt8018-c-1-13
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Powder crystal collected by Micro-ED
;
_vrf_THETM01_xt8018-c-1-13
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The diffraction of powder crystal was weak at high angles.
;
_vrf_PLAT020_xt8018-c-1-13
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.880 Report
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
;
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. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C98 H38 Cl12 N54 Zn15, 12[CH4O]'
_chemical_formula_sum              'C110 H86 Cl12 N54 O12 Zn15'
_chemical_formula_weight           3762.55
_chemical_melting_point            ?
_chemical_oxdiff_formula           CNZn
_chemical_oxdiff_usercomment       'CSD: NEJNOH'
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'
 'Cl' 'Cl' 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                     22.461(5)
_cell_length_b                     22.461(5)
_cell_length_c                     22.461(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       11331(8)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      716
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        0.5970
_cell_measurement_theta_min        0.0460
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.000
_exptl_absorpt_correction_T_max    ?
_exptl_absorpt_correction_T_min    ?
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_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      1.103
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         cube
_exptl_crystal_F_000               1228
_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    0.8802
_diffrn_reflns_av_unetI/netI       0.2331
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         18
_diffrn_reflns_limit_h_min         -18
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              15621
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          0.599
_diffrn_reflns_theta_max           0.599
_diffrn_reflns_theta_min           0.045
_diffrn_ambient_temperature        293
_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 0.20060 -0.21510 -60.000 -59.500 0.656
 2 1.00000 0.20012 -0.22449 -59.500 -59.000 0.656
 3 1.00000 0.19963 -0.23391 -59.000 -58.500 0.656
 4 1.00000 0.19915 -0.24336 -58.500 -58.000 0.655
 5 1.00000 0.19866 -0.25284 -58.000 -57.500 0.655
 6 1.00000 0.19817 -0.26236 -57.500 -57.000 0.655
 7 1.00000 0.19768 -0.27193 -57.000 -56.500 0.655
 8 1.00000 0.19719 -0.28153 -56.500 -56.000 0.645
 9 1.00000 0.19669 -0.29117 -56.000 -55.500 0.645
 10 1.00000 0.19619 -0.30086 -55.500 -55.000 0.645
 11 1.00000 0.19570 -0.31059 -55.000 -54.500 0.645
 12 1.00000 0.19519 -0.32037 -54.500 -54.000 0.651
 13 1.00000 0.19469 -0.33020 -54.000 -53.500 0.651
 14 1.00000 0.19418 -0.34008 -53.500 -53.000 0.651
 15 1.00000 0.19367 -0.35001 -53.000 -52.500 0.651
 16 1.00000 0.19316 -0.36000 -52.500 -52.000 0.658
 17 1.00000 0.19264 -0.37004 -52.000 -51.500 0.658
 18 1.00000 0.19212 -0.38014 -51.500 -51.000 0.658
 19 1.00000 0.19160 -0.39031 -51.000 -50.500 0.658
 20 1.00000 0.19108 -0.40054 -50.500 -50.000 0.649
 21 1.00000 0.19055 -0.41083 -50.000 -49.500 0.649
 22 1.00000 0.19001 -0.42119 -49.500 -49.000 0.649
 23 1.00000 0.18948 -0.43162 -49.000 -48.500 0.649
 24 1.00000 0.18894 -0.44212 -48.500 -48.000 0.660
 25 1.00000 0.18840 -0.45270 -48.000 -47.500 0.660
 26 1.00000 0.18785 -0.46335 -47.500 -47.000 0.660
 27 1.00000 0.18730 -0.47408 -47.000 -46.500 0.660
 28 1.00000 0.18674 -0.48490 -46.500 -46.000 0.659
 29 1.00000 0.18618 -0.49579 -46.000 -45.500 0.659
 30 1.00000 0.18562 -0.50678 -45.500 -45.000 0.659
 31 1.00000 0.18505 -0.51786 -45.000 -44.500 0.659
 32 1.00000 0.18448 -0.52902 -44.500 -44.000 0.650
 33 1.00000 0.18390 -0.54029 -44.000 -43.500 0.650
 34 1.00000 0.18331 -0.55165 -43.500 -43.000 0.650
 35 1.00000 0.18273 -0.56311 -43.000 -42.500 0.650
 36 1.00000 0.18213 -0.57468 -42.500 -42.000 0.631
 37 1.00000 0.18153 -0.58636 -42.000 -41.500 0.631
 38 1.00000 0.18093 -0.59815 -41.500 -41.000 0.631
 39 1.00000 0.18032 -0.61005 -41.000 -40.500 0.631
 40 1.00000 0.17970 -0.62207 -40.500 -40.000 0.598
 41 1.00000 0.17907 -0.63421 -40.000 -39.500 0.598
 42 1.00000 0.17844 -0.64648 -39.500 -39.000 0.598
 43 1.00000 0.17781 -0.65888 -39.000 -38.500 0.598
 44 1.00000 0.17716 -0.67141 -38.500 -38.000 0.644
 45 1.00000 0.17651 -0.68408 -38.000 -37.500 0.644
 46 1.00000 0.17586 -0.69689 -37.500 -37.000 0.644
 47 1.00000 0.17519 -0.70985 -37.000 -36.500 0.644
 48 1.00000 0.17452 -0.72296 -36.500 -36.000 0.662
 49 1.00000 0.17384 -0.73622 -36.000 -35.500 0.662
 50 1.00000 0.17315 -0.74964 -35.500 -35.000 0.662
 51 1.00000 0.17245 -0.76323 -35.000 -34.500 0.662
 52 1.00000 0.17174 -0.77699 -34.500 -34.000 0.676
 53 1.00000 0.17103 -0.79092 -34.000 -33.500 0.676
 54 1.00000 0.17030 -0.80504 -33.500 -33.000 0.676
 55 1.00000 0.16957 -0.81934 -33.000 -32.500 0.676
 56 1.00000 0.16882 -0.83384 -32.500 -32.000 0.687
 57 1.00000 0.16807 -0.84853 -32.000 -31.500 0.687
 58 1.00000 0.16730 -0.86343 -31.500 -31.000 0.687
 59 1.00000 0.16653 -0.87854 -31.000 -30.500 0.687
 60 1.00000 0.16574 -0.89387 -30.500 -30.000 0.678
 61 1.00000 0.16494 -0.90943 -30.000 -29.500 0.678
 62 1.00000 0.16413 -0.92522 -29.500 -29.000 0.678
 63 1.00000 0.16330 -0.94126 -29.000 -28.500 0.678
 64 1.00000 0.16247 -0.95754 -28.500 -28.000 0.665
 65 1.00000 0.16162 -0.97408 -28.000 -27.500 0.665
 66 1.00000 0.16076 -0.99089 -27.500 -27.000 0.665
 67 0.99209 0.15861 -1.00000 -27.000 -26.500 0.665
 68 0.97528 0.15506 -1.00000 -26.500 -26.000 0.769
 69 0.95876 0.15156 -1.00000 -26.000 -25.500 0.769
 70 0.94252 0.14812 -1.00000 -25.500 -25.000 0.769
 71 0.92655 0.14474 -1.00000 -25.000 -24.500 0.769
 72 0.91084 0.14142 -1.00000 -24.500 -24.000 0.806
 73 0.89538 0.13815 -1.00000 -24.000 -23.500 0.806
 74 0.88017 0.13493 -1.00000 -23.500 -23.000 0.806
 75 0.86519 0.13175 -1.00000 -23.000 -22.500 0.806
 76 0.85043 0.12863 -1.00000 -22.500 -22.000 0.866
 77 0.83590 0.12556 -1.00000 -22.000 -21.500 0.866
 78 0.82158 0.12253 -1.00000 -21.500 -21.000 0.866
 79 0.80747 0.11954 -1.00000 -21.000 -20.500 0.866
 80 0.79355 0.11659 -1.00000 -20.500 -20.000 1.009
 81 0.77983 0.11369 -1.00000 -20.000 -19.500 1.009
 82 0.76630 0.11083 -1.00000 -19.500 -19.000 1.009
 83 0.75295 0.10800 -1.00000 -19.000 -18.500 1.009
 84 0.73977 0.10521 -1.00000 -18.500 -18.000 1.054
 85 0.72677 0.10246 -1.00000 -18.000 -17.500 1.054
 86 0.71393 0.09974 -1.00000 -17.500 -17.000 1.054
 87 0.70125 0.09706 -1.00000 -17.000 -16.500 1.054
 88 0.68872 0.09441 -1.00000 -16.500 -16.000 1.104
 89 0.67635 0.09179 -1.00000 -16.000 -15.500 1.104
 90 0.66412 0.08920 -1.00000 -15.500 -15.000 1.104
 91 0.65204 0.08664 -1.00000 -15.000 -14.500 1.104
 92 0.64009 0.08411 -1.00000 -14.500 -14.000 1.145
 93 0.62828 0.08161 -1.00000 -14.000 -13.500 1.145
 94 0.61659 0.07914 -1.00000 -13.500 -13.000 1.145
 95 0.60503 0.07669 -1.00000 -13.000 -12.500 1.145
 96 0.59360 0.07427 -1.00000 -12.500 -12.000 1.172
 97 0.58228 0.07188 -1.00000 -12.000 -11.500 1.172
 98 0.57107 0.06951 -1.00000 -11.500 -11.000 1.172
 99 0.55998 0.06716 -1.00000 -11.000 -10.500 1.172
 100 0.54899 0.06483 -1.00000 -10.500 -10.000 1.205
 101 0.53811 0.06253 -1.00000 -10.000 -9.500 1.205
 102 0.52733 0.06025 -1.00000 -9.500 -9.000 1.205
 103 0.51665 0.05799 -1.00000 -9.000 -8.500 1.205
 104 0.50606 0.05575 -1.00000 -8.500 -8.000 1.220
 105 0.49557 0.05353 -1.00000 -8.000 -7.500 1.220
 106 0.48517 0.05133 -1.00000 -7.500 -7.000 1.220
 107 0.47485 0.04914 -1.00000 -7.000 -6.500 1.220
 108 0.46462 0.04698 -1.00000 -6.500 -6.000 1.234
 109 0.45447 0.04483 -1.00000 -6.000 -5.500 1.234
 110 0.44440 0.04270 -1.00000 -5.500 -5.000 1.234
 111 0.43441 0.04058 -1.00000 -5.000 -4.500 1.234
 112 0.42449 0.03848 -1.00000 -4.500 -4.000 1.245
 113 0.41465 0.03640 -1.00000 -4.000 -3.500 1.245
 114 0.40487 0.03433 -1.00000 -3.500 -3.000 1.245
 115 0.39516 0.03228 -1.00000 -3.000 -2.500 1.245
 116 0.38552 0.03024 -1.00000 -2.500 -2.000 1.270
 117 0.37594 0.02821 -1.00000 -2.000 -1.500 1.270
 118 0.36642 0.02619 -1.00000 -1.500 -1.000 1.270
 119 0.35697 0.02419 -1.00000 -1.000 -0.500 1.270
 120 0.34757 0.02220 -1.00000 -0.500 0.000 1.271
 121 0.33822 0.02022 -1.00000 0.000 0.500 1.271
 122 0.32893 0.01826 -1.00000 0.500 1.000 1.271
 123 0.31969 0.01630 -1.00000 1.000 1.500 1.271
 124 0.31050 0.01436 -1.00000 1.500 2.000 1.249
 125 0.30136 0.01242 -1.00000 2.000 2.500 1.249
 126 0.29226 0.01050 -1.00000 2.500 3.000 1.249
 127 0.28321 0.00858 -1.00000 3.000 3.500 1.249
 128 0.27421 0.00668 -1.00000 3.500 4.000 1.295
 129 0.26524 0.00478 -1.00000 4.000 4.500 1.295
 130 0.25631 0.00289 -1.00000 4.500 5.000 1.295
 131 0.24742 0.00101 -1.00000 5.000 5.500 1.295
 132 0.23857 -0.00087 -1.00000 5.500 6.000 1.360
 133 0.22975 -0.00273 -1.00000 6.000 6.500 1.360
 134 0.22097 -0.00459 -1.00000 6.500 7.000 1.360
 135 0.21222 -0.00644 -1.00000 7.000 7.500 1.360
 136 0.20350 -0.00829 -1.00000 7.500 8.000 1.391
 137 0.19480 -0.01013 -1.00000 8.000 8.500 1.391
 138 0.18614 -0.01196 -1.00000 8.500 9.000 1.391
 139 0.17750 -0.01379 -1.00000 9.000 9.500 1.391
 140 0.16888 -0.01562 -1.00000 9.500 10.000 1.436
 141 0.16029 -0.01743 -1.00000 10.000 10.500 1.436
 142 0.15172 -0.01925 -1.00000 10.500 11.000 1.436
 143 0.14317 -0.02106 -1.00000 11.000 11.500 1.436
 144 0.13464 -0.02286 -1.00000 11.500 12.000 1.432
 145 0.12613 -0.02466 -1.00000 12.000 12.500 1.432
 146 0.11763 -0.02646 -1.00000 12.500 13.000 1.432
 147 0.10915 -0.02826 -1.00000 13.000 13.500 1.432
 148 0.10068 -0.03005 -1.00000 13.500 14.000 1.429
 149 0.09222 -0.03184 -1.00000 14.000 14.500 1.429
 150 0.08378 -0.03363 -1.00000 14.500 15.000 1.429
 151 0.07534 -0.03541 -1.00000 15.000 15.500 1.429
 152 0.06691 -0.03720 -1.00000 15.500 16.000 1.259
 153 0.05849 -0.03898 -1.00000 16.000 16.500 1.259
 154 0.05008 -0.04076 -1.00000 16.500 17.000 1.259
 155 0.04167 -0.04254 -1.00000 17.000 17.500 1.259
 156 0.03326 -0.04432 -1.00000 17.500 18.000 1.416
 157 0.02486 -0.04610 -1.00000 18.000 18.500 1.416
 158 0.01645 -0.04788 -1.00000 18.500 19.000 1.416
 159 0.00805 -0.04966 -1.00000 19.000 19.500 1.416
 160 -0.00036 -0.05144 -1.00000 19.500 20.000 1.422
 161 -0.00877 -0.05322 -1.00000 20.000 20.500 1.422
 162 -0.01719 -0.05500 -1.00000 20.500 21.000 1.422
 163 -0.02561 -0.05678 -1.00000 21.000 21.500 1.422
 164 -0.03403 -0.05856 -1.00000 21.500 22.000 1.417
 165 -0.04247 -0.06035 -1.00000 22.000 22.500 1.417
 166 -0.05092 -0.06213 -1.00000 22.500 23.000 1.417
 167 -0.05937 -0.06392 -1.00000 23.000 23.500 1.417
 168 -0.06784 -0.06572 -1.00000 23.500 24.000 1.428
 169 -0.07632 -0.06751 -1.00000 24.000 24.500 1.428
 170 -0.08482 -0.06931 -1.00000 24.500 25.000 1.428
 171 -0.09334 -0.07111 -1.00000 25.000 25.500 1.428
 172 -0.10187 -0.07292 -1.00000 25.500 26.000 1.403
 173 -0.11042 -0.07473 -1.00000 26.000 26.500 1.403
 174 -0.11899 -0.07654 -1.00000 26.500 27.000 1.403
 175 -0.12758 -0.07836 -1.00000 27.000 27.500 1.403
 176 -0.13620 -0.08018 -1.00000 27.500 28.000 1.428
 177 -0.14484 -0.08201 -1.00000 28.000 28.500 1.428
 178 -0.15350 -0.08385 -1.00000 28.500 29.000 1.428
 179 -0.16220 -0.08569 -1.00000 29.000 29.500 1.428
 180 -0.17092 -0.08753 -1.00000 29.500 30.000 1.464
 181 -0.17967 -0.08939 -1.00000 30.000 30.500 1.464
 182 -0.18845 -0.09124 -1.00000 30.500 31.000 1.464
 183 -0.19727 -0.09311 -1.00000 31.000 31.500 1.464
 184 -0.20613 -0.09498 -1.00000 31.500 32.000 1.474
 185 -0.21501 -0.09687 -1.00000 32.000 32.500 1.474
 186 -0.22394 -0.09876 -1.00000 32.500 33.000 1.474
 187 -0.23291 -0.10065 -1.00000 33.000 33.500 1.474
 188 -0.24192 -0.10256 -1.00000 33.500 34.000 1.507
 189 -0.25097 -0.10448 -1.00000 34.000 34.500 1.507
 190 -0.26006 -0.10640 -1.00000 34.500 35.000 1.507
 191 -0.26921 -0.10834 -1.00000 35.000 35.500 1.507
 192 -0.27840 -0.11028 -1.00000 35.500 36.000 1.498
 193 -0.28764 -0.11224 -1.00000 36.000 36.500 1.498
 194 -0.29693 -0.11420 -1.00000 36.500 37.000 1.498
 195 -0.30628 -0.11618 -1.00000 37.000 37.500 1.498
 196 -0.31568 -0.11817 -1.00000 37.500 38.000 1.506
 197 -0.32514 -0.12017 -1.00000 38.000 38.500 1.506
 198 -0.33466 -0.12219 -1.00000 38.500 39.000 1.506
 199 -0.34424 -0.12422 -1.00000 39.000 39.500 1.506
 200 -0.35388 -0.12626 -1.00000 39.500 40.000 1.504
 201 -0.36359 -0.12831 -1.00000 40.000 40.500 1.504
 202 -0.37337 -0.13038 -1.00000 40.500 41.000 1.504
 203 -0.38321 -0.13246 -1.00000 41.000 41.500 1.504
 204 -0.39313 -0.13456 -1.00000 41.500 42.000 1.534
 205 -0.40313 -0.13668 -1.00000 42.000 42.500 1.534
 206 -0.41320 -0.13881 -1.00000 42.500 43.000 1.534
 207 -0.42335 -0.14096 -1.00000 43.000 43.500 1.534
 208 -0.43358 -0.14312 -1.00000 43.500 44.000 1.547
 209 -0.44390 -0.14531 -1.00000 44.000 44.500 1.547
 210 -0.45430 -0.14751 -1.00000 44.500 45.000 1.547
 211 -0.46480 -0.14973 -1.00000 45.000 45.500 1.547
 212 -0.47539 -0.15197 -1.00000 45.500 46.000 1.440
 213 -0.48607 -0.15423 -1.00000 46.000 46.500 1.440
 214 -0.49685 -0.15652 -1.00000 46.500 47.000 1.440
 215 -0.50773 -0.15882 -1.00000 47.000 47.500 1.440
 216 -0.51872 -0.16114 -1.00000 47.500 48.000 1.424
 217 -0.52982 -0.16349 -1.00000 48.000 48.500 1.424
 218 -0.54102 -0.16586 -1.00000 48.500 49.000 1.424
 219 -0.55235 -0.16826 -1.00000 49.000 49.500 1.424
 220 -0.56379 -0.17068 -1.00000 49.500 50.000 1.400
 221 -0.57535 -0.17313 -1.00000 50.000 50.500 1.400
 222 -0.58704 -0.17560 -1.00000 50.500 51.000 1.400
 223 -0.59885 -0.17810 -1.00000 51.000 51.500 1.400
 224 -0.61080 -0.18063 -1.00000 51.500 52.000 1.389
 225 -0.62289 -0.18319 -1.00000 52.000 52.500 1.389
 226 -0.63512 -0.18578 -1.00000 52.500 53.000 1.389
 227 -0.64750 -0.18840 -1.00000 53.000 53.500 1.389
 228 -0.66002 -0.19105 -1.00000 53.500 54.000 1.392
 229 -0.67271 -0.19373 -1.00000 54.000 54.500 1.000
 230 -0.68555 -0.19645 -1.00000 54.500 55.000 1.000

_diffrn_measured_fraction_theta_full  0.998
_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    -60.00  55.00   0.50   10.00    --    0.00   0.00   0.00  230
;
_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        0.0003613000
_diffrn_orient_matrix_UB_12        0.0000145000
_diffrn_orient_matrix_UB_13        -0.0010430000
_diffrn_orient_matrix_UB_21        -0.0010387000
_diffrn_orient_matrix_UB_22        -0.0002431000
_diffrn_orient_matrix_UB_23        -0.0003616000
_diffrn_orient_matrix_UB_31        -0.0002318000
_diffrn_orient_matrix_UB_32        0.0010960000
_diffrn_orient_matrix_UB_33        -0.0000570000
_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                  287
_reflns_number_total               652
_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 1.171.44.71a (Rigaku OD, 2024)'
_computing_data_collection        
 'CrysAlisPro system (CCD 44.91a 64-bit (release 23-01-2025))'
_computing_data_reduction          'CrysAlisPro 1.171.44.71a (Rigaku OD, 2024)'
_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           0.136
_refine_diff_density_min           -0.133
_refine_diff_density_rms           0.026
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.049
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       79
_refine_ls_number_reflns           652
_refine_ls_number_restraints       87
_refine_ls_R_factor_all            0.2197
_refine_ls_R_factor_gt             0.1230
_refine_ls_restrained_S_all        0.992
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1617P)²+14.9697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3283
_refine_ls_wR_factor_ref           0.4373
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C00D, Zn00, N004, N006, N008, N00B, Zn1, C00A, C007, Cl00, C00C, C009, H00C,
 C005, H009, H00D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C00D(H00D)
3.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C)
;
_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
 Zn00 Zn 0.000000 0.250000 0.500000 0.087(6) Uani 1 8 d S T P . .
 Zn1 Zn 0.1256(5) 0.3454(6) 0.500000 0.089(4) Uani 1 2 d S T P . .
 Cl00 Cl 0.2080(8) 0.3992(9) 0.500000 0.146(8) Uani 1 2 d S T P . .
 N004 N 0.000000 0.348(2) 0.500000 0.073(7) Uani 1 4 d S T P . .
 C005 C 0.2215(11) 0.2710(11) 0.6863(11) 0.114(9) Uani 1 1 d . . . . .
 N006 N 0.0656(10) 0.250000 0.5656(10) 0.094(7) Uani 1 2 d S T P . .
 C007 C 0.1465(9) 0.2727(9) 0.6154(9) 0.077(6) Uani 1 1 d . . . . .
 N008 N 0.0453(15) 0.3844(15) 0.500000 0.093(7) Uani 1 2 d S T P . .
 C009 C 0.2019(10) 0.2921(10) 0.6345(10) 0.088(7) Uani 1 1 d . . . . .
 H009 H 0.228134 0.322986 0.608394 0.105 Uiso 1 1 calc R U . . .
 C00A C 0.0287(12) 0.4482(16) 0.500000 0.113(12) Uani 1 2 d S T P . .
 N00B N 0.1139(10) 0.2838(10) 0.5677(10) 0.093(6) Uani 1 1 d . . . . .
 C00C C 0.065(2) 0.500000 0.500000 0.15(2) Uani 1 4 d S T P . .
 H00C H 0.113616 0.500000 0.500000 0.174 Uiso 1 4 calc R U P . .
 C00D C 0.2831(11) 0.2831(11) 0.7169(11) 0.090(9) Uani 1 3 d S T P . .
 H00D H 0.311361 0.311361 0.688638 0.108 Uiso 1 3 calc R U 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
 Zn00 N004 2.21(4) . ?
 Zn00 N004 2.21(4) 45_666 ?
 Zn00 N006 2.08(3) 26_556 ?
 Zn00 N006 2.08(3) 28 ?
 Zn00 N006 2.08(3) 3_556 ?
 Zn00 N006 2.08(3) . ?
 Zn1 Cl00 2.21(2) . ?
 Zn1 N008 2.00(3) . ?
 Zn1 N00B 2.07(3) 26_556 ?
 Zn1 N00B 2.07(3) . ?
 N004 N008 1.30(3) . ?
 N004 N008 1.30(3) 3_556 ?
 C005 C005 1.46(4) 22_455 ?
 C005 C009 1.33(3) . ?
 C005 C00D 1.57(3) . ?
 N006 N00B 1.33(2) 22_455 ?
 N006 N00B 1.33(2) . ?
 C007 C007 1.42(4) 22_455 ?
 C007 C009 1.39(3) . ?
 C007 N00B 1.32(3) . ?
 N008 C00A 1.48(4) . ?
 C009 H009 1.0830 . ?
 C00A C00A 1.29(5) 3_556 ?
 C00A C00C 1.43(4) . ?
 C00C H00C 1.0830 . ?
 C00D H00D 1.0980 . ?

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
 N004 Zn00 N004 180.0 45_666 . ?
 N006 Zn00 N004 90.000(4) 26_556 . ?
 N006 Zn00 N004 90.000(2) . 45_666 ?
 N006 Zn00 N004 90.000(2) 3_556 . ?
 N006 Zn00 N004 90.000(5) . . ?
 N006 Zn00 N004 90.000(5) 3_556 45_666 ?
 N006 Zn00 N004 90.0 28 . ?
 N006 Zn00 N004 90.000(4) 28 45_666 ?
 N006 Zn00 N004 90.0 26_556 45_666 ?
 N006 Zn00 N006 180.0 3_556 . ?
 N006 Zn00 N006 90.000(4) 3_556 28 ?
 N006 Zn00 N006 90.000(4) 26_556 . ?
 N006 Zn00 N006 180.0 28 26_556 ?
 N006 Zn00 N006 90.000(2) 3_556 26_556 ?
 N006 Zn00 N006 90.000(2) 28 . ?
 N008 Zn1 Cl00 120.9(13) . . ?
 N008 Zn1 N00B 100.3(10) . 26_556 ?
 N008 Zn1 N00B 100.3(10) . . ?
 N00B Zn1 Cl00 118.1(8) 26_556 . ?
 N00B Zn1 Cl00 118.1(8) . . ?
 N00B Zn1 N00B 94.4(13) 26_556 . ?
 N008 N004 Zn00 129(2) 3_556 . ?
 N008 N004 Zn00 129(2) . . ?
 N008 N004 N008 103(5) 3_556 . ?
 C005 C005 C00D 110.6(17) 22_455 . ?
 C009 C005 C005 121.6(16) . 22_455 ?
 C009 C005 C00D 128(2) . . ?
 N00B N006 Zn00 127.2(17) 22_455 . ?
 N00B N006 Zn00 127.2(17) . . ?
 N00B N006 N00B 106(3) 22_455 . ?
 C009 C007 C007 121.0(15) . 22_455 ?
 N00B C007 C007 105.3(14) . 22_455 ?
 N00B C007 C009 133(2) . . ?
 N004 N008 Zn1 116(3) . . ?
 N004 N008 C00A 114(3) . . ?
 C00A N008 Zn1 131(3) . . ?
 C005 C009 C007 117(3) . . ?
 C005 C009 H009 121.5 . . ?
 C007 C009 H009 121.5 . . ?
 C00A C00A N008 104.6(18) 3_556 . ?
 C00A C00A C00C 125(2) 3_556 . ?
 C00C C00A N008 130(3) . . ?
 N006 N00B Zn1 117.4(18) . . ?
 C007 N00B Zn1 130.7(19) . . ?
 C007 N00B N006 112(3) . . ?
 C00A C00C C00A 109(4) 27_565 . ?
 C00A C00C H00C 125.3 27_565 . ?
 C00A C00C H00C 125.3 . . ?
 C005 C00D C005 108.0(18) 11_566 8_656 ?
 C005 C00D C005 108.0(18) 11_566 . ?
 C005 C00D C005 108.0(18) 8_656 . ?
 C005 C00D H00D 110.9 11_566 . ?
 C005 C00D H00D 110.9 8_656 . ?
 C005 C00D H00D 110.9 . . ?

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
 Zn00 N004 N008 Zn1 0.0 . . . . ?
 Zn00 N004 N008 C00A 180.0 . . . . ?
 Zn00 N006 N00B Zn1 1.7(19) . . . . ?
 Zn00 N006 N00B C007 -180.0(12) . . . . ?
 Zn1 N008 C00A C00A 180.0 . . . 3_556 ?
 Zn1 N008 C00A C00C 0.0 . . . . ?
 N004 N008 C00A C00A 0.0 . . . 3_556 ?
 N004 N008 C00A C00C 180.0 . . . . ?
 C005 C005 C009 C007 0(4) 22_455 . . . ?
 C005 C005 C00D C005 53(3) 22_455 . . 8_656 ?
 C005 C005 C00D C005 -63(3) 22_455 . . 11_566 ?
 C007 C007 C009 C005 -7(4) 22_455 . . . ?
 C007 C007 N00B Zn1 178.0(17) 22_455 . . . ?
 C007 C007 N00B N006 0(3) 22_455 . . . ?
 N008 N004 N008 Zn1 180.0 3_556 . . . ?
 N008 N004 N008 C00A 0.0 3_556 . . . ?
 N008 C00A C00C C00A 180.0 . . . 27_565 ?
 C009 C005 C00D C005 119(3) . . . 11_566 ?
 C009 C005 C00D C005 -124(3) . . . 8_656 ?
 C009 C007 N00B Zn1 -8(4) . . . . ?
 C009 C007 N00B N006 174(2) . . . . ?
 C00A C00A C00C C00A 0.0 3_556 . . 27_565 ?
 N00B N006 N00B Zn1 -178.3(19) 22_455 . . . ?
 N00B N006 N00B C007 0.0(12) 22_455 . . . ?
 N00B C007 C009 C005 -180(3) . . . . ?
 C00D C005 C009 C007 177.2(18) . . . . ?

_smtbx_masks_special_details
;
A solvent mask was calculated and 397 electrons were found in a volume of 6986Å³ in 1 void per unit cell. 
This is consistent with the presence of 12[CH4O] per Asymmetric Unit 
which account for 432 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 -0.368 -0.384 -0.790 6986.4 396.8 '24 MeOH'

_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:
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.672
_oxdiff_exptl_absorpt_empirical_full_min  0.646
_oxdiff_exptl_crystal_thickness    1000.0
