data_nu6000-nahco3-2_auto
_audit_creation_date               2025-10-24
# start Validation Reply Form
_vrf_RINTA01_nu6000-nahco3-2_auto
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The data set was collected by electron diffraction. The 
relatively high Rint value is due to the weak diffraction and 
limited resolution due to the small crystal size.
;
_vrf_THETM01_nu6000-nahco3-2_auto
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The data set was collected by electron diffraction. The 
relatively low sine(theta_max)/wavelength is due to the weak 
diffraction and limited resolution due to the small crystal size.
;
_vrf_PLAT020_nu6000-nahco3-2_auto
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.519 Report
RESPONSE: The data set was collected by electron diffraction. The 
relatively high Rint value is due to the weak diffraction and 
limited resolution due to the small crystal size.
;
_vrf_PLAT084_nu6000-nahco3-2_auto
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE:The data set was collected by electron diffraction. The 
relatively high wR2 value is due to the weak diffraction and 
limited resolution due to the small crystal size.
;
# 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           'C93.429 H30 N54 O18.857 Zn15, 32[CH4O]'
_chemical_formula_sum              'C125.44 H158 N54 O50.88 Zn15'
_chemical_formula_weight           4217.24
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Zn C O N'
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                     22.134(3)
_cell_length_b                     22.134(3)
_cell_length_c                     22.134(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       10843(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      1240
_cell_measurement_temperature      293
_cell_measurement_theta_max        0.8140
_cell_measurement_theta_min        0.0450
_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    0.43226
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.98a (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 brown'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      1.292
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         cube
_exptl_crystal_F_000               1419
_exptl_crystal_size_max            0.01
_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    0.5191
_diffrn_reflns_av_unetI/netI       0.1110
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         23
_diffrn_reflns_limit_h_min         -23
_diffrn_reflns_limit_k_max         22
_diffrn_reflns_limit_k_min         -22
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              31787
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          0.749
_diffrn_reflns_theta_max           0.749
_diffrn_reflns_theta_min           0.046
_diffrn_ambient_environment        N~2~
_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 -0.56873 -0.18384 -1.00000 -60.000 -59.500 0.808
 2 -0.55824 -0.18756 -1.00000 -59.500 -59.000 0.814
 3 -0.54784 -0.19126 -1.00000 -59.000 -58.500 0.812
 4 -0.53751 -0.19492 -1.00000 -58.500 -58.000 0.808
 5 -0.52725 -0.19856 -1.00000 -58.000 -57.500 0.810
 6 -0.51707 -0.20217 -1.00000 -57.500 -57.000 0.805
 7 -0.50696 -0.20576 -1.00000 -57.000 -56.500 0.804
 8 -0.49692 -0.20932 -1.00000 -56.500 -56.000 0.802
 9 -0.48694 -0.21286 -1.00000 -56.000 -55.500 0.810
 10 -0.47703 -0.21638 -1.00000 -55.500 -55.000 0.802
 11 -0.46719 -0.21987 -1.00000 -55.000 -54.500 0.804
 12 -0.45740 -0.22334 -1.00000 -54.500 -54.000 0.808
 13 -0.44767 -0.22680 -1.00000 -54.000 -53.500 0.807
 14 -0.43799 -0.23023 -1.00000 -53.500 -53.000 0.805
 15 -0.42838 -0.23364 -1.00000 -53.000 -52.500 0.808
 16 -0.41881 -0.23704 -1.00000 -52.500 -52.000 0.802
 17 -0.40929 -0.24041 -1.00000 -52.000 -51.500 0.807
 18 -0.39982 -0.24377 -1.00000 -51.500 -51.000 0.803
 19 -0.39040 -0.24712 -1.00000 -51.000 -50.500 0.806
 20 -0.38102 -0.25044 -1.00000 -50.500 -50.000 0.807
 21 -0.37169 -0.25375 -1.00000 -50.000 -49.500 0.807
 22 -0.36240 -0.25705 -1.00000 -49.500 -49.000 0.808
 23 -0.35315 -0.26033 -1.00000 -49.000 -48.500 0.805
 24 -0.34393 -0.26360 -1.00000 -48.500 -48.000 0.831
 25 -0.33476 -0.26686 -1.00000 -48.000 -47.500 0.832
 26 -0.32562 -0.27010 -1.00000 -47.500 -47.000 0.830
 27 -0.31651 -0.27333 -1.00000 -47.000 -46.500 0.834
 28 -0.30743 -0.27655 -1.00000 -46.500 -46.000 0.853
 29 -0.29838 -0.27976 -1.00000 -46.000 -45.500 0.858
 30 -0.28937 -0.28296 -1.00000 -45.500 -45.000 0.857
 31 -0.28038 -0.28615 -1.00000 -45.000 -44.500 0.859
 32 -0.27141 -0.28933 -1.00000 -44.500 -44.000 0.870
 33 -0.26247 -0.29251 -1.00000 -44.000 -43.500 0.874
 34 -0.25355 -0.29567 -1.00000 -43.500 -43.000 0.874
 35 -0.24466 -0.29883 -1.00000 -43.000 -42.500 0.876
 36 -0.23578 -0.30198 -1.00000 -42.500 -42.000 0.889
 37 -0.22692 -0.30512 -1.00000 -42.000 -41.500 0.888
 38 -0.21808 -0.30826 -1.00000 -41.500 -41.000 0.893
 39 -0.20926 -0.31139 -1.00000 -41.000 -40.500 0.892
 40 -0.20045 -0.31451 -1.00000 -40.500 -40.000 0.903
 41 -0.19165 -0.31763 -1.00000 -40.000 -39.500 0.906
 42 -0.18287 -0.32075 -1.00000 -39.500 -39.000 0.905
 43 -0.17409 -0.32386 -1.00000 -39.000 -38.500 0.910
 44 -0.16533 -0.32697 -1.00000 -38.500 -38.000 0.918
 45 -0.15657 -0.33008 -1.00000 -38.000 -37.500 0.919
 46 -0.14781 -0.33319 -1.00000 -37.500 -37.000 0.921
 47 -0.13907 -0.33629 -1.00000 -37.000 -36.500 0.924
 48 -0.13032 -0.33939 -1.00000 -36.500 -36.000 0.927
 49 -0.12158 -0.34250 -1.00000 -36.000 -35.500 0.929
 50 -0.11284 -0.34560 -1.00000 -35.500 -35.000 0.932
 51 -0.10410 -0.34870 -1.00000 -35.000 -34.500 0.933
 52 -0.09536 -0.35180 -1.00000 -34.500 -34.000 0.932
 53 -0.08661 -0.35490 -1.00000 -34.000 -33.500 0.937
 54 -0.07786 -0.35801 -1.00000 -33.500 -33.000 0.936
 55 -0.06910 -0.36111 -1.00000 -33.000 -32.500 0.943
 56 -0.06034 -0.36422 -1.00000 -32.500 -32.000 0.937
 57 -0.05157 -0.36734 -1.00000 -32.000 -31.500 0.939
 58 -0.04279 -0.37045 -1.00000 -31.500 -31.000 0.942
 59 -0.03400 -0.37357 -1.00000 -31.000 -30.500 0.947
 60 -0.02519 -0.37670 -1.00000 -30.500 -30.000 0.962
 61 -0.01637 -0.37982 -1.00000 -30.000 -29.500 0.963
 62 -0.00754 -0.38296 -1.00000 -29.500 -29.000 0.966
 63 0.00131 -0.38610 -1.00000 -29.000 -28.500 0.978
 64 0.01018 -0.38925 -1.00000 -28.500 -28.000 0.970
 65 0.01907 -0.39240 -1.00000 -28.000 -27.500 0.982
 66 0.02798 -0.39556 -1.00000 -27.500 -27.000 0.979
 67 0.03691 -0.39873 -1.00000 -27.000 -26.500 0.985
 68 0.04587 -0.40191 -1.00000 -26.500 -26.000 0.988
 69 0.05485 -0.40509 -1.00000 -26.000 -25.500 0.990
 70 0.06386 -0.40829 -1.00000 -25.500 -25.000 0.996
 71 0.07289 -0.41150 -1.00000 -25.000 -24.500 0.995
 72 0.08196 -0.41471 -1.00000 -24.500 -24.000 1.008
 73 0.09105 -0.41794 -1.00000 -24.000 -23.500 1.014
 74 0.10018 -0.42118 -1.00000 -23.500 -23.000 1.011
 75 0.10935 -0.42443 -1.00000 -23.000 -22.500 1.018
 76 0.11855 -0.42769 -1.00000 -22.500 -22.000 1.028
 77 0.12778 -0.43097 -1.00000 -22.000 -21.500 1.027
 78 0.13706 -0.43426 -1.00000 -21.500 -21.000 1.032
 79 0.14638 -0.43757 -1.00000 -21.000 -20.500 1.029
 80 0.15574 -0.44089 -1.00000 -20.500 -20.000 1.017
 81 0.16514 -0.44423 -1.00000 -20.000 -19.500 1.022
 82 0.17459 -0.44758 -1.00000 -19.500 -19.000 1.023
 83 0.18409 -0.45095 -1.00000 -19.000 -18.500 1.025
 84 0.19364 -0.45434 -1.00000 -18.500 -18.000 1.026
 85 0.20324 -0.45774 -1.00000 -18.000 -17.500 1.023
 86 0.21289 -0.46117 -1.00000 -17.500 -17.000 1.027
 87 0.22260 -0.46461 -1.00000 -17.000 -16.500 1.028
 88 0.23237 -0.46808 -1.00000 -16.500 -16.000 1.019
 89 0.24219 -0.47157 -1.00000 -16.000 -15.500 1.016
 90 0.25208 -0.47507 -1.00000 -15.500 -15.000 1.022
 91 0.26203 -0.47860 -1.00000 -15.000 -14.500 1.019
 92 0.27205 -0.48216 -1.00000 -14.500 -14.000 1.022
 93 0.28213 -0.48574 -1.00000 -14.000 -13.500 1.015
 94 0.29228 -0.48934 -1.00000 -13.500 -13.000 1.018
 95 0.30251 -0.49297 -1.00000 -13.000 -12.500 1.019
 96 0.31281 -0.49662 -1.00000 -12.500 -12.000 1.016
 97 0.32319 -0.50030 -1.00000 -12.000 -11.500 1.022
 98 0.33365 -0.50401 -1.00000 -11.500 -11.000 1.018
 99 0.34419 -0.50775 -1.00000 -11.000 -10.500 1.017
 100 0.35482 -0.51152 -1.00000 -10.500 -10.000 1.023
 101 0.36553 -0.51533 -1.00000 -10.000 -9.500 1.029
 102 0.37633 -0.51916 -1.00000 -9.500 -9.000 1.021
 103 0.38723 -0.52302 -1.00000 -9.000 -8.500 1.024
 104 0.39822 -0.52692 -1.00000 -8.500 -8.000 1.015
 105 0.40931 -0.53086 -1.00000 -8.000 -7.500 1.028
 106 0.42050 -0.53483 -1.00000 -7.500 -7.000 1.011
 107 0.43180 -0.53884 -1.00000 -7.000 -6.500 1.013
 108 0.44321 -0.54289 -1.00000 -6.500 -6.000 1.016
 109 0.45472 -0.54697 -1.00000 -6.000 -5.500 1.007
 110 0.46636 -0.55110 -1.00000 -5.500 -5.000 1.001
 111 0.47811 -0.55527 -1.00000 -5.000 -4.500 1.012
 112 0.48998 -0.55948 -1.00000 -4.500 -4.000 0.999
 113 0.50198 -0.56374 -1.00000 -4.000 -3.500 0.985
 114 0.51411 -0.56804 -1.00000 -3.500 -3.000 0.995
 115 0.52637 -0.57239 -1.00000 -3.000 -2.500 0.997
 116 0.53877 -0.57679 -1.00000 -2.500 -2.000 0.957
 117 0.55131 -0.58124 -1.00000 -2.000 -1.500 0.970
 118 0.56400 -0.58575 -1.00000 -1.500 -1.000 0.963
 119 0.57685 -0.59030 -1.00000 -1.000 -0.500 0.962
 120 0.58984 -0.59491 -1.00000 -0.500 0.000 0.951
 121 0.60300 -0.59958 -1.00000 0.000 0.500 0.953
 122 0.61632 -0.60431 -1.00000 0.500 1.000 0.954
 123 0.62982 -0.60910 -1.00000 1.000 1.500 0.949
 124 0.64349 -0.61395 -1.00000 1.500 2.000 0.988
 125 0.65734 -0.61886 -1.00000 2.000 2.500 0.981
 126 0.67138 -0.62384 -1.00000 2.500 3.000 0.983
 127 0.68562 -0.62890 -1.00000 3.000 3.500 0.981
 128 0.70005 -0.63402 -1.00000 3.500 4.000 1.000
 129 0.71469 -0.63921 -1.00000 4.000 4.500 1.002
 130 0.72955 -0.64448 -1.00000 4.500 5.000 0.999
 131 0.74462 -0.64983 -1.00000 5.000 5.500 0.995
 132 0.75992 -0.65526 -1.00000 5.500 6.000 1.020
 133 0.77546 -0.66077 -1.00000 6.000 6.500 1.018
 134 0.79124 -0.66637 -1.00000 6.500 7.000 1.019
 135 0.80728 -0.67206 -1.00000 7.000 7.500 1.015
 136 0.82357 -0.67784 -1.00000 7.500 8.000 1.041
 137 0.84013 -0.68372 -1.00000 8.000 8.500 1.035
 138 0.85697 -0.68969 -1.00000 8.500 9.000 1.038
 139 0.87410 -0.69577 -1.00000 9.000 9.500 1.038
 140 0.89152 -0.70195 -1.00000 9.500 10.000 1.056
 141 0.90925 -0.70824 -1.00000 10.000 10.500 1.057
 142 0.92731 -0.71465 -1.00000 10.500 11.000 1.057
 143 0.94569 -0.72117 -1.00000 11.000 11.500 1.050
 144 0.96442 -0.72782 -1.00000 11.500 12.000 1.057
 145 0.98350 -0.73459 -1.00000 12.000 12.500 1.053
 146 1.00000 -0.73931 -0.99705 12.500 13.000 1.058
 147 1.00000 -0.73185 -0.97772 13.000 13.500 1.060
 148 1.00000 -0.72453 -0.95875 13.500 14.000 1.061
 149 1.00000 -0.71736 -0.94014 14.000 14.500 1.059
 150 1.00000 -0.71032 -0.92188 14.500 15.000 1.064
 151 1.00000 -0.70340 -0.90395 15.000 15.500 1.060
 152 1.00000 -0.69661 -0.88633 15.500 16.000 1.062
 153 1.00000 -0.68994 -0.86903 16.000 16.500 1.063
 154 1.00000 -0.68338 -0.85203 16.500 17.000 1.068
 155 1.00000 -0.67693 -0.83531 17.000 17.500 1.065
 156 1.00000 -0.67059 -0.81887 17.500 18.000 1.083
 157 1.00000 -0.66436 -0.80271 18.000 18.500 1.078
 158 1.00000 -0.65822 -0.78680 18.500 19.000 1.086
 159 1.00000 -0.65219 -0.77114 19.000 19.500 1.085
 160 1.00000 -0.64624 -0.75573 19.500 20.000 1.094
 161 1.00000 -0.64039 -0.74055 20.000 20.500 1.095
 162 1.00000 -0.63462 -0.72560 20.500 21.000 1.104
 163 1.00000 -0.62895 -0.71088 21.000 21.500 1.103
 164 1.00000 -0.62335 -0.69636 21.500 22.000 1.099
 165 1.00000 -0.61783 -0.68205 22.000 22.500 1.098
 166 1.00000 -0.61239 -0.66795 22.500 23.000 1.107
 167 1.00000 -0.60702 -0.65403 23.000 23.500 1.111
 168 1.00000 -0.60173 -0.64031 23.500 24.000 1.105
 169 1.00000 -0.59651 -0.62676 24.000 24.500 1.105
 170 1.00000 -0.59135 -0.61340 24.500 25.000 1.111
 171 1.00000 -0.58626 -0.60020 25.000 25.500 1.116
 172 1.00000 -0.58124 -0.58717 25.500 26.000 1.096
 173 1.00000 -0.57628 -0.57430 26.000 26.500 1.102
 174 1.00000 -0.57137 -0.56159 26.500 27.000 1.108
 175 1.00000 -0.56653 -0.54902 27.000 27.500 1.109
 176 1.00000 -0.56174 -0.53661 27.500 28.000 1.103
 177 1.00000 -0.55701 -0.52434 28.000 28.500 1.107
 178 1.00000 -0.55233 -0.51220 28.500 29.000 1.108
 179 1.00000 -0.54770 -0.50020 29.000 29.500 1.114
 180 1.00000 -0.54312 -0.48833 29.500 30.000 1.106
 181 1.00000 -0.53859 -0.47658 30.000 30.500 1.109
 182 1.00000 -0.53411 -0.46496 30.500 31.000 1.115
 183 1.00000 -0.52967 -0.45345 31.000 31.500 1.124
 184 1.00000 -0.52528 -0.44206 31.500 32.000 1.086
 185 1.00000 -0.52093 -0.43078 32.000 32.500 1.094
 186 1.00000 -0.51662 -0.41961 32.500 33.000 1.100
 187 1.00000 -0.51236 -0.40855 33.000 33.500 1.107
 188 1.00000 -0.50813 -0.39758 33.500 34.000 1.063
 189 1.00000 -0.50394 -0.38672 34.000 34.500 1.070
 190 1.00000 -0.49979 -0.37595 34.500 35.000 1.076
 191 1.00000 -0.49567 -0.36527 35.000 35.500 1.081
 192 1.00000 -0.49159 -0.35469 35.500 36.000 1.079
 193 1.00000 -0.48754 -0.34419 36.000 36.500 1.085
 194 1.00000 -0.48352 -0.33378 36.500 37.000 1.092
 195 1.00000 -0.47954 -0.32345 37.000 37.500 1.098
 196 1.00000 -0.47559 -0.31320 37.500 38.000 1.095
 197 1.00000 -0.47166 -0.30302 38.000 38.500 1.101
 198 1.00000 -0.46777 -0.29292 38.500 39.000 1.108
 199 1.00000 -0.46390 -0.28290 39.000 39.500 1.115
 200 1.00000 -0.46006 -0.27294 39.500 40.000 1.116
 201 1.00000 -0.45625 -0.26305 40.000 40.500 1.122
 202 1.00000 -0.45246 -0.25323 40.500 41.000 1.129
 203 1.00000 -0.44870 -0.24347 41.000 41.500 1.135
 204 1.00000 -0.44496 -0.23377 41.500 42.000 1.123
 205 1.00000 -0.44124 -0.22413 42.000 42.500 1.130
 206 1.00000 -0.43755 -0.21455 42.500 43.000 1.137
 207 1.00000 -0.43387 -0.20503 43.000 43.500 1.143
 208 1.00000 -0.43022 -0.19556 43.500 44.000 1.124
 209 1.00000 -0.42659 -0.18614 44.000 44.500 1.130
 210 1.00000 -0.42297 -0.17677 44.500 45.000 1.139
 211 1.00000 -0.41938 -0.16744 45.000 45.500 1.143
 212 1.00000 -0.41580 -0.15817 45.500 46.000 1.123
 213 1.00000 -0.41224 -0.14894 46.000 46.500 1.129
 214 1.00000 -0.40870 -0.13975 46.500 47.000 1.136
 215 1.00000 -0.40517 -0.13060 47.000 47.500 1.141
 216 1.00000 -0.40166 -0.12150 47.500 48.000 1.117
 217 1.00000 -0.39816 -0.11243 48.000 48.500 1.122
 218 1.00000 -0.39468 -0.10339 48.500 49.000 1.130
 219 1.00000 -0.39121 -0.09439 49.000 49.500 1.134
 220 1.00000 -0.38775 -0.08543 49.500 50.000 1.117
 221 1.00000 -0.38431 -0.07650 50.000 50.500 1.122
 222 1.00000 -0.38087 -0.06759 50.500 51.000 1.129
 223 1.00000 -0.37745 -0.05872 51.000 51.500 1.131
 224 1.00000 -0.37404 -0.04987 51.500 52.000 1.117
 225 1.00000 -0.37064 -0.04105 52.000 52.500 1.125
 226 1.00000 -0.36724 -0.03225 52.500 53.000 1.122
 227 1.00000 -0.36386 -0.02347 53.000 53.500 1.138
 228 1.00000 -0.36048 -0.01472 53.500 54.000 1.116
 229 1.00000 -0.35711 -0.00598 54.000 54.500 1.113
 230 1.00000 -0.35375 0.00273 54.500 55.000 1.127
 231 1.00000 -0.35040 0.01143 55.000 55.500 1.124
 232 1.00000 -0.34705 0.02012 55.500 56.000 1.135
 233 1.00000 -0.34371 0.02878 56.000 56.500 1.133
 234 1.00000 -0.34037 0.03744 56.500 57.000 1.140
 235 1.00000 -0.33704 0.04608 57.000 57.500 1.145
 236 1.00000 -0.33371 0.05472 57.500 58.000 1.144
 237 1.00000 -0.33038 0.06334 58.000 58.500 1.152
 238 1.00000 -0.32706 0.07196 58.500 59.000 1.144
 239 1.00000 -0.32374 0.08057 59.000 59.500 1.117
 240 1.00000 -0.32042 0.08918 59.500 60.000 1.000

_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_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  60.00   0.50    6.02    --    0.00   0.00   0.00  240
;
_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        0.0005143000
_diffrn_orient_matrix_UB_12        -0.0005178000
_diffrn_orient_matrix_UB_13        -0.0008646000
_diffrn_orient_matrix_UB_21        0.0009479000
_diffrn_orient_matrix_UB_22        -0.0000963000
_diffrn_orient_matrix_UB_23        0.0006228000
_diffrn_orient_matrix_UB_31        -0.0003558000
_diffrn_orient_matrix_UB_32        -0.0010030000
_diffrn_orient_matrix_UB_33        0.0003868000
_diffrn_oxdiff_digest_creation
;
CAP 1.171.44.98a, AC 1.5-ac7-014
;
_diffrn_oxdiff_digest_hkl
;
43fbfa55126e7a5241051720d1217d42526892
;
_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                  769
_reflns_number_total               1187
_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 1.171.44.98a (Rigaku OD, 2025)'
_computing_data_collection        
 'CrysAlisPro system (CCD 44.98a 64-bit (release 07-03-2025))'
_computing_data_reduction          'CrysAlisPro 1.171.44.98a (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           0.259
_refine_diff_density_min           -0.352
_refine_diff_density_rms           0.037
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.263
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       98
_refine_ls_number_reflns           1187
_refine_ls_number_restraints       127
_refine_ls_R_factor_all            0.1748
_refine_ls_R_factor_gt             0.1360
_refine_ls_restrained_S_all        1.223
_refine_ls_shift/su_max            0.004
_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            0.3417
_refine_ls_wR_factor_ref           0.3725
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained planarity
 O3_$1, C6, O3, O2
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C6 \\sim O3 \\sim O3 \\sim O2: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Others
 Sof(O1)=0.5*(1-FVAR(2))
 Sof(C6)=Sof(O2)=0.5*FVAR(2)
 Sof(O3)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), 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 0.34613(18) 1.000000 0.62983(17) 0.0222(9) Uani 1 2 d S T P . .
 Zn2 Zn 0.250000 1.000000 0.500000 0.0198(10) Uani 1 8 d S T P A .
 N1 N 0.250000 0.9318(3) 0.5682(3) 0.0206(11) Uani 1 2 d S T P . .
 N2 N 0.2879(3) 0.9312(3) 0.6148(3) 0.0233(10) Uani 1 1 d . . . . .
 N3 N 0.3876(5) 1.000000 0.5496(5) 0.0212(11) Uani 1 2 d S T P A .
 N4 N 0.3553(7) 1.000000 0.500000 0.0202(11) Uani 1 4 d S T P . .
 C1 C 0.4467(5) 1.000000 0.5324(5) 0.031(3) Uani 1 2 d S T P . .
 C2 C 0.2756(4) 0.8036(4) 0.7227(4) 0.031(2) Uani 1 1 d . U . . .
 C3 C 0.2742(4) 0.8804(4) 0.6485(4) 0.0302(18) Uani 1 1 d . . . . .
 C4 C 0.2992(4) 0.8559(4) 0.7007(4) 0.040(2) Uani 1 1 d . . . . .
 H4 H 0.331288 0.874854 0.720162 0.048 Uiso 1 1 calc R U . . .
 C5 C 0.500000 1.000000 0.5671(9) 0.037(5) Uani 1 4 d S T P A .
 H5 H 0.500000 1.000000 0.609108 0.045 Uiso 1 4 calc R U P . .
 O1 O 0.3910(7) 1.000000 0.7021(7) 0.0256(12) Uani 0.714(12) 2 d S T P A 1
 C6 C 0.4198(15) 1.000000 0.728(2) 0.024(2) Uani 0.286(12) 2 d S TU P A 2
 O2 O 0.4368(19) 1.000000 0.7730(19) 0.037(4) Uani 0.286(12) 2 d S TU P A 2
 O3 O 0.4120(11) 1.0435(12) 0.6987(11) 0.0247(13) Uani 0.286(12) 1 d . 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 Zn1 0.000(11) 27_575 ?
 Zn1 N2 2.023(8) 27_575 ?
 Zn1 N2 2.023(8) . ?
 Zn1 N3 2.000(11) . ?
 Zn1 O1 1.883(17) . ?
 Zn1 O3 2.32(3) . ?
 Zn2 N1 2.134(10) 27_575 ?
 Zn2 N1 2.134(10) 4_576 ?
 Zn2 N1 2.134(10) 26_556 ?
 Zn2 N1 2.134(10) . ?
 Zn2 N4 2.330(15) . ?
 Zn2 N4 2.331(15) 41_675 ?
 N1 N2 1.329(9) 19_566 ?
 N1 N2 1.329(9) . ?
 N2 C3 1.384(10) . ?
 N3 N4 1.310(13) . ?
 N3 C1 1.363(15) . ?
 C1 C1 1.43(2) 26_556 ?
 C1 C5 1.408(15) . ?
 C2 C2 1.493(15) 13_456 ?
 C2 C2 1.400(15) 19_566 ?
 C2 C4 1.360(11) . ?
 C3 C3 1.401(16) 19_566 ?
 C3 C4 1.392(11) . ?
 C4 H4 0.9300 . ?
 C5 H5 0.9300 . ?
 C6 C6 0.00(14) 27_575 ?
 C6 O2 1.07(5) . ?
 C6 O3 1.17(4) 27_575 ?
 C6 O3 1.17(4) . ?

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
 Zn1 Zn1 N2 0(10) 27_575 27_575 ?
 Zn1 Zn1 N2 0(10) 27_575 . ?
 Zn1 Zn1 N3 0(10) 27_575 . ?
 Zn1 Zn1 O1 0(10) 27_575 . ?
 Zn1 Zn1 O3 0(10) 27_575 . ?
 N2 Zn1 N2 97.7(4) . 27_575 ?
 N2 Zn1 O3 145.2(7) . . ?
 N2 Zn1 O3 101.4(7) 27_575 . ?
 N3 Zn1 N2 98.4(3) . 27_575 ?
 N3 Zn1 N2 98.4(3) . . ?
 N3 Zn1 O3 107.2(7) . . ?
 O1 Zn1 N2 118.4(3) . 27_575 ?
 O1 Zn1 N2 118.4(3) . . ?
 O1 Zn1 N3 120.9(6) . . ?
 N1 Zn2 N1 180.0(3) 4_576 . ?
 N1 Zn2 N1 180.0 27_575 26_556 ?
 N1 Zn2 N1 90.0 26_556 4_576 ?
 N1 Zn2 N1 90.0 27_575 . ?
 N1 Zn2 N1 90.000(1) 27_575 4_576 ?
 N1 Zn2 N1 90.000(1) 26_556 . ?
 N1 Zn2 N4 90.000(3) 27_575 . ?
 N1 Zn2 N4 90.000(2) . 41_675 ?
 N1 Zn2 N4 90.000(3) 27_575 41_675 ?
 N1 Zn2 N4 90.000(2) 4_576 . ?
 N1 Zn2 N4 90.000(2) . . ?
 N1 Zn2 N4 90.000(2) 26_556 . ?
 N1 Zn2 N4 90.000(3) 26_556 41_675 ?
 N1 Zn2 N4 90.000(2) 4_576 41_675 ?
 N4 Zn2 N4 180.0 . 41_675 ?
 N2 N1 Zn2 123.8(5) 19_566 . ?
 N2 N1 Zn2 123.8(5) . . ?
 N2 N1 N2 112.5(9) 19_566 . ?
 Zn1 N2 Zn1 0.0(2) 27_575 . ?
 N1 N2 Zn1 121.5(6) . . ?
 N1 N2 Zn1 121.5(6) . 27_575 ?
 N1 N2 C3 106.8(7) . . ?
 C3 N2 Zn1 131.5(6) . 27_575 ?
 C3 N2 Zn1 131.5(6) . . ?
 Zn1 N3 Zn1 0.0(2) 27_575 . ?
 N4 N3 Zn1 119.6(8) . . ?
 N4 N3 Zn1 119.6(8) . 27_575 ?
 N4 N3 C1 106.9(10) . . ?
 C1 N3 Zn1 133.6(8) . 27_575 ?
 C1 N3 Zn1 133.6(8) . . ?
 N3 N4 Zn2 123.1(7) . . ?
 N3 N4 Zn2 123.1(7) 26_556 . ?
 N3 N4 N3 113.8(14) . 26_556 ?
 N3 C1 C1 106.2(7) . 26_556 ?
 N3 C1 C5 130.7(12) . . ?
 C5 C1 C1 123.1(8) . 26_556 ?
 C2 C2 C2 119.98(4) 19_566 13_456 ?
 C4 C2 C2 121.1(5) . 19_566 ?
 C4 C2 C2 118.9(5) . 13_456 ?
 N2 C3 C3 107.0(5) . 19_566 ?
 N2 C3 C4 132.7(8) . . ?
 C4 C3 C3 120.4(5) . 19_566 ?
 C2 C4 C3 118.4(8) . . ?
 C2 C4 H4 120.8 . . ?
 C3 C4 H4 120.8 . . ?
 C1 C5 C1 113.8(16) . 2_675 ?
 C1 C5 H5 123.1 2_675 . ?
 C1 C5 H5 123.1 . . ?
 Zn1 O1 Zn1 0.0(2) 27_575 . ?
 C6 C6 O2 0(10) 27_575 . ?
 C6 C6 O3 0(10) 27_575 . ?
 O2 C6 O3 124(2) . . ?
 O3 C6 O3 111(5) 27_575 . ?
 C6 O2 C6 0(3) 27_575 . ?
 Zn1 O3 Zn1 0.00(15) . 27_575 ?
 C6 O3 Zn1 96(3) 27_575 . ?
 C6 O3 Zn1 96(3) . . ?
 C6 O3 C6 0(4) 27_575 . ?

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 C3 C3 173.8(7) 27_575 . . 19_566 ?
 Zn1 N2 C3 C3 173.8(7) . . . 19_566 ?
 Zn1 N2 C3 C4 -7.4(16) 27_575 . . . ?
 Zn1 N2 C3 C4 -7.4(16) . . . . ?
 Zn1 N3 N4 Zn2 0.000(1) . . . . ?
 Zn1 N3 N4 Zn2 0.000(1) 27_575 . . . ?
 Zn1 N3 N4 N3 180.000(1) 27_575 . . 26_556 ?
 Zn1 N3 N4 N3 180.000(1) . . . 26_556 ?
 Zn1 N3 C1 C1 180.000(2) 27_575 . . 26_556 ?
 Zn1 N3 C1 C1 180.000(2) . . . 26_556 ?
 Zn1 N3 C1 C5 0.000(3) 27_575 . . . ?
 Zn1 N3 C1 C5 0.000(3) . . . . ?
 Zn2 N1 N2 Zn1 5.2(7) . . . . ?
 Zn2 N1 N2 Zn1 5.2(7) . . . 27_575 ?
 Zn2 N1 N2 C3 -179.8(4) . . . . ?
 N1 N2 C3 C3 -0.5(11) . . . 19_566 ?
 N1 N2 C3 C4 178.4(10) . . . . ?
 N2 Zn1 O1 Zn1 0(100) . . . 27_575 ?
 N2 Zn1 O1 Zn1 0(100) 27_575 . . 27_575 ?
 N2 N1 N2 Zn1 -174.8(7) 19_566 . . 27_575 ?
 N2 N1 N2 Zn1 -174.8(7) 19_566 . . . ?
 N2 N1 N2 C3 0.2(4) 19_566 . . . ?
 N2 C3 C4 C2 -178.8(10) . . . . ?
 N3 Zn1 O1 Zn1 0(100) . . . 27_575 ?
 N3 C1 C5 C1 180.000(2) . . . 2_675 ?
 N4 N3 C1 C1 0.000(2) . . . 26_556 ?
 N4 N3 C1 C5 180.000(2) . . . . ?
 C1 N3 N4 Zn2 180.000(1) . . . . ?
 C1 N3 N4 N3 0.000(2) . . . 26_556 ?
 C1 C1 C5 C1 0.000(2) 26_556 . . 2_675 ?
 C2 C2 C4 C3 -4.9(18) 19_566 . . . ?
 C2 C2 C4 C3 177.6(11) 13_456 . . . ?
 C3 C3 C4 C2 0.0(17) 19_566 . . . ?
 C6 C6 O3 Zn1 0(4) 27_575 . . 27_575 ?
 C6 C6 O3 Zn1 0(4) 27_575 . . . ?
 O2 C6 O3 Zn1 -161(3) . . . . ?
 O2 C6 O3 Zn1 -161(3) . . . 27_575 ?
 O2 C6 O3 C6 0(100) . . . 27_575 ?
 O3 C6 O2 C6 0(100) 27_575 . . 27_575 ?
 O3 C6 O2 C6 0(100) . . . 27_575 ?
 O3 C6 O3 Zn1 26(3) 27_575 . . . ?
 O3 C6 O3 Zn1 26(3) 27_575 . . 27_575 ?
 O3 C6 O3 C6 0(100) 27_575 . . 27_575 ?

_smtbx_masks_special_details
;
A solvent mask was calculated and 1138 electrons were found in a volume of 6590Å³ in 1 void per unit cell. 
This is consistent with the presence of 32[CH4O] per Asymmetric Unit 
which account for 1152 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 0.000 0.000 0.000 3294.8 569.3 '32 MeOH'
 2 0.500 0.500 0.500 3294.8 569.3 '32 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:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.476
_oxdiff_exptl_absorpt_empirical_full_min  0.733
_oxdiff_exptl_crystal_thickness    1000.0
