data_exp_878-long_auto
_audit_creation_date               2025-09-02
# start Validation Reply Form
_vrf_RINTA01_exp_878-long_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 Cl12 N54 Zn15'
_chemical_formula_sum              'C90 H30 Cl12 N54 Zn15'
_chemical_formula_weight           3273.89
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C N Zn'
_chemical_oxdiff_usercomment       'CSD: XOBREM'
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'
 '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                     22.494(2)
_cell_length_b                     22.494(2)
_cell_length_c                     22.494(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       11382(3)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      1431
_cell_measurement_temperature      100
_cell_measurement_theta_max        0.8710
_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    1.00000
_exptl_absorpt_correction_T_min    0.20065
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.78a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light brown'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      0.955
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         cube
_exptl_crystal_F_000               1020
_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    0.4506
_diffrn_reflns_av_unetI/netI       0.1949
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         27
_diffrn_reflns_limit_h_min         -27
_diffrn_reflns_limit_k_max         28
_diffrn_reflns_limit_k_min         -28
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              34679
_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           0.899
_diffrn_reflns_theta_min           0.045
_diffrn_ambient_temperature        100
_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 -0.08098 0.19118 1.00000 -60.000 -59.500 0.720
 2 -0.07827 0.18250 1.00000 -59.500 -59.000 0.726
 3 -0.07556 0.17385 1.00000 -59.000 -58.500 0.735
 4 -0.07286 0.16523 1.00000 -58.500 -58.000 0.732
 5 -0.06879 0.15382 1.00000 -58.000 -57.500 0.737
 6 -0.06798 0.14825 1.00000 -57.500 -57.000 0.730
 7 -0.06504 0.14050 1.00000 -57.000 -56.500 0.728
 8 -0.06442 0.13436 1.00000 -56.500 -56.000 0.720
 9 -0.06294 0.12684 1.00000 -56.000 -55.500 0.708
 10 -0.06230 0.12100 1.00000 -55.500 -55.000 0.695
 11 -0.05946 0.11153 1.00000 -55.000 -54.500 0.681
 12 -0.05696 0.10242 1.00000 -54.500 -54.000 0.684
 13 -0.05330 0.09134 1.00000 -54.000 -53.500 0.700
 14 -0.04964 0.08301 1.00000 -53.500 -53.000 0.701
 15 -0.04462 0.07142 1.00000 -53.000 -52.500 0.697
 16 -0.04133 0.06162 1.00000 -52.500 -52.000 0.702
 17 -0.03922 0.05388 1.00000 -52.000 -51.500 0.703
 18 -0.03610 0.04486 1.00000 -51.500 -51.000 0.672
 19 -0.03338 0.03646 1.00000 -51.000 -50.500 0.641
 20 -0.03223 0.03009 1.00000 -50.500 -50.000 0.618
 21 -0.03168 0.02339 1.00000 -50.000 -49.500 0.618
 22 -0.02888 0.01531 1.00000 -49.500 -49.000 0.607
 23 -0.02611 0.00722 1.00000 -49.000 -48.500 0.580
 24 -0.02337 -0.00088 1.00000 -48.500 -48.000 0.544
 25 -0.02066 -0.00898 1.00000 -48.000 -47.500 0.513
 26 -0.01798 -0.01710 1.00000 -47.500 -47.000 0.553
 27 -0.01534 -0.02522 1.00000 -47.000 -46.500 0.600
 28 -0.01272 -0.03336 1.00000 -46.500 -46.000 0.631
 29 -0.01006 -0.04161 1.00000 -46.000 -45.500 0.643
 30 -0.00708 -0.04952 1.00000 -45.500 -45.000 0.627
 31 -0.00447 -0.05791 1.00000 -45.000 -44.500 0.631
 32 -0.00203 -0.06636 1.00000 -44.500 -44.000 0.653
 33 0.00026 -0.06851 1.00000 -44.000 -43.500 0.667
 34 0.00281 -0.07465 1.00000 -43.500 -43.000 0.691
 35 0.00536 -0.08079 1.00000 -43.000 -42.500 0.716
 36 0.00765 -0.09098 1.00000 -42.500 -42.000 0.728
 37 0.01008 -0.10310 1.00000 -42.000 -41.500 0.761
 38 0.01285 -0.11291 1.00000 -41.500 -41.000 0.802
 39 0.01566 -0.12273 1.00000 -41.000 -40.500 0.834
 40 0.01837 -0.13151 1.00000 -40.500 -40.000 0.853
 41 0.02081 -0.13707 1.00000 -40.000 -39.500 0.828
 42 0.02326 -0.14533 1.00000 -39.500 -39.000 0.818
 43 0.02588 -0.15421 1.00000 -39.000 -38.500 0.815
 44 0.02862 -0.16499 1.00000 -38.500 -38.000 0.829
 45 0.03176 -0.17782 1.00000 -38.000 -37.500 0.864
 46 0.03388 -0.18505 1.00000 -37.500 -37.000 0.892
 47 0.03646 -0.19283 1.00000 -37.000 -36.500 0.916
 48 0.03985 -0.20623 1.00000 -36.500 -36.000 0.939
 49 0.04248 -0.21682 1.00000 -36.000 -35.500 0.957
 50 0.04430 -0.22119 1.00000 -35.500 -35.000 0.978
 51 0.04687 -0.22710 1.00000 -35.000 -34.500 0.995
 52 0.05025 -0.23824 1.00000 -34.500 -34.000 1.018
 53 0.05293 -0.24699 1.00000 -34.000 -33.500 1.036
 54 0.05584 -0.25616 1.00000 -33.500 -33.000 1.050
 55 0.05865 -0.26506 1.00000 -33.000 -32.500 1.058
 56 0.06153 -0.27401 1.00000 -32.500 -32.000 1.058
 57 0.06423 -0.28291 1.00000 -32.000 -31.500 1.059
 58 0.06705 -0.29185 1.00000 -31.500 -31.000 1.061
 59 0.06987 -0.30079 1.00000 -31.000 -30.500 1.077
 60 0.07260 -0.30973 1.00000 -30.500 -30.000 1.086
 61 0.07541 -0.31864 1.00000 -30.000 -29.500 1.086
 62 0.07822 -0.32745 1.00000 -29.500 -29.000 1.090
 63 0.08083 -0.33653 1.00000 -29.000 -28.500 1.091
 64 0.08380 -0.34589 1.00000 -28.500 -28.000 1.097
 65 0.08672 -0.35531 1.00000 -28.000 -27.500 1.101
 66 0.08988 -0.36491 1.00000 -27.500 -27.000 1.116
 67 0.09314 -0.37444 1.00000 -27.000 -26.500 1.125
 68 0.09625 -0.38390 1.00000 -26.500 -26.000 1.134
 69 0.09941 -0.39367 1.00000 -26.000 -25.500 1.112
 70 0.19419 -0.55978 1.00000 -25.500 -25.000 1.091
 71 0.10559 -0.41272 1.00000 -25.000 -24.500 1.110
 72 0.10864 -0.42252 1.00000 -24.500 -24.000 1.133
 73 0.11173 -0.43260 1.00000 -24.000 -23.500 1.140
 74 0.11462 -0.44252 1.00000 -23.500 -23.000 1.142
 75 0.75643 -0.58450 1.00000 -23.000 -22.500 1.166
 76 0.12074 -0.46259 1.00000 -22.500 -22.000 1.162
 77 0.12409 -0.47300 1.00000 -22.000 -21.500 1.142
 78 0.12737 -0.48338 1.00000 -21.500 -21.000 1.131
 79 0.13056 -0.49354 1.00000 -21.000 -20.500 1.120
 80 0.14311 -0.52138 1.00000 -20.500 -20.000 1.165
 81 0.13712 -0.51425 1.00000 -20.000 -19.500 1.211
 82 0.14061 -0.52525 1.00000 -19.500 -19.000 1.227
 83 0.14397 -0.53619 1.00000 -19.000 -18.500 1.240
 84 0.14737 -0.54705 1.00000 -18.500 -18.000 1.234
 85 0.15085 -0.55785 1.00000 -18.000 -17.500 1.213
 86 0.15440 -0.56902 1.00000 -17.500 -17.000 1.194
 87 0.15797 -0.58027 1.00000 -17.000 -16.500 1.180
 88 0.04203 -0.66488 1.00000 -16.500 -16.000 1.177
 89 -0.08481 -0.54911 1.00000 -16.000 -15.500 1.171
 90 0.23662 -0.76125 1.00000 -15.500 -15.000 1.198
 91 0.17234 -0.62553 1.00000 -15.000 -14.500 1.210
 92 0.22315 -0.63149 1.00000 -14.500 -14.000 1.223
 93 0.02504 -0.77428 1.00000 -14.000 -13.500 1.218
 94 0.18330 -0.66120 1.00000 -13.500 -13.000 1.210
 95 0.20267 -0.74494 1.00000 -13.000 -12.500 1.208
 96 0.19120 -0.68567 1.00000 -12.500 -12.000 1.216
 97 0.14347 -0.60012 1.00000 -12.000 -11.500 1.229
 98 0.19918 -0.71134 1.00000 -11.500 -11.000 1.227
 99 0.51201 -0.69941 1.00000 -11.000 -10.500 1.243
 100 0.47282 -0.54655 1.00000 -10.500 -10.000 1.257
 101 0.12215 -0.89206 1.00000 -10.000 -9.500 1.277
 102 0.15630 -0.81986 1.00000 -9.500 -9.000 1.300
 103 0.34480 -0.99576 1.00000 -9.000 -8.500 1.307
 104 0.57979 -0.65698 1.00000 -8.500 -8.000 1.345
 105 0.42707 -0.89512 1.00000 -8.000 -7.500 1.351
 106 0.05849 -0.68337 1.00000 -7.500 -7.000 1.348
 107 0.26392 -0.75081 1.00000 -7.000 -6.500 1.340
 108 0.31727 -0.87879 1.00000 -6.500 -6.000 1.321
 109 0.26544 -0.87935 1.00000 -6.000 -5.500 1.334
 110 0.25151 -0.87821 1.00000 -5.500 -5.000 1.344
 111 0.43273 -0.66054 1.00000 -5.000 -4.500 1.352
 112 0.20527 -0.84901 1.00000 -4.500 -4.000 1.367
 113 0.05650 -1.00000 0.95243 -4.000 -3.500 1.397
 114 0.36022 -1.00000 0.87454 -3.500 -3.000 1.399
 115 0.27631 -0.95694 1.00000 -3.000 -2.500 1.383
 116 0.31279 -0.63046 1.00000 -2.500 -2.000 1.379
 117 0.28700 -0.98987 1.00000 -2.000 -1.500 1.384
 118 0.29037 -1.00000 0.99290 -1.500 -1.000 1.425
 119 0.23429 -1.00000 0.64307 -1.000 -0.500 1.462
 120 0.29105 -1.00000 0.95945 -0.500 0.000 1.492
 121 -0.00109 -1.00000 0.61292 0.000 0.500 1.518
 122 0.16229 -0.82510 1.00000 0.500 1.000 1.515
 123 0.42689 -1.00000 0.86201 1.000 1.500 1.492
 124 0.11972 -1.00000 0.90630 1.500 2.000 1.474
 125 0.23539 -1.00000 0.64605 2.000 2.500 1.476
 126 0.45755 -0.99083 1.00000 2.500 3.000 1.478
 127 0.22448 -1.00000 0.97858 3.000 3.500 1.479
 128 0.37105 -0.92848 1.00000 3.500 4.000 1.476
 129 0.27752 -1.00000 0.64334 4.000 4.500 1.463
 130 0.50735 -0.88191 1.00000 4.500 5.000 1.477
 131 0.29465 -1.00000 0.79130 5.000 5.500 1.472
 132 0.18137 -1.00000 0.83205 5.500 6.000 1.467
 133 0.23919 -1.00000 0.74194 6.000 6.500 1.500
 134 0.52610 -1.00000 0.65811 6.500 7.000 1.489
 135 0.30104 -1.00000 0.74279 7.000 7.500 1.456
 136 0.16616 -0.96215 1.00000 7.500 8.000 1.605
 137 0.57185 -1.00000 0.64188 8.000 8.500 1.563
 138 0.66956 -1.00000 0.51485 8.500 9.000 1.541
 139 0.29723 -1.00000 0.68385 9.000 9.500 1.497
 140 0.16441 -1.00000 0.68030 9.500 10.000 1.461
 141 0.42142 -1.00000 0.73691 10.000 10.500 1.463
 142 0.53991 -1.00000 0.88728 10.500 11.000 1.459
 143 0.40843 -1.00000 0.51274 11.000 11.500 1.449
 144 0.31695 -1.00000 0.46851 11.500 12.000 1.385
 145 0.27522 -1.00000 0.72851 12.000 12.500 1.359
 146 0.22275 -1.00000 0.64269 12.500 13.000 1.411
 147 0.50078 -1.00000 0.64702 13.000 13.500 1.441
 148 0.30036 -1.00000 0.57353 13.500 14.000 1.456
 149 0.30075 -1.00000 0.56186 14.000 14.500 1.461
 150 0.30114 -1.00000 0.55029 14.500 15.000 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    -60.00  15.00   0.50    7.46    --    0.00   0.00   0.00  150
;
_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        0.0002316000
_diffrn_orient_matrix_UB_12        -0.0007899000
_diffrn_orient_matrix_UB_13        0.0007462000
_diffrn_orient_matrix_UB_21        0.0002509000
_diffrn_orient_matrix_UB_22        -0.0007127000
_diffrn_orient_matrix_UB_23        -0.0008258000
_diffrn_orient_matrix_UB_31        0.0010634000
_diffrn_orient_matrix_UB_32        0.0003428000
_diffrn_orient_matrix_UB_33        0.0000315000
_diffrn_oxdiff_digest_creation
;
CAP 1.171.44.78a, AC 1.5-ac7-012
;
_diffrn_oxdiff_digest_hkl
;
437d650733066f9fb39d7758269112465eb33a
;
_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                  1352
_reflns_number_total               2106
_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 1.171.44.78a (Rigaku OD, 2024)'
_computing_data_collection         'CrysAlisPro 1.171.44.78a (Rigaku OD, 2024)'
_computing_data_reduction          'CrysAlisPro 1.171.44.78a (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      'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max           0.197
_refine_diff_density_min           -0.385
_refine_diff_density_rms           0.073
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.580
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       76
_refine_ls_number_reflns           2106
_refine_ls_number_restraints       93
_refine_ls_R_factor_all            0.2791
_refine_ls_R_factor_gt             0.2371
_refine_ls_restrained_S_all        1.570
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.5039
_refine_ls_wR_factor_ref           0.5283
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C3-C1 = C3-C2 = C5-C4
 1.39 with sigma of 0.02
 C5_$1-C5
 2.78 with sigma of 0.02
 C4_$3-C4
 2.78 with sigma of 0.02
 C4_$1-C4_$2
 2.78 with sigma of 0.02
 C2-C1_$4
 2.78 with sigma of 0.02
 C3_$4-C3
 2.78 with sigma of 0.02
 C1-C2_$4
 2.78 with sigma of 0.02
 C4_$1-C4_$3
 2.408 with sigma of 0.02
 C5_$1-C4_$2
 2.408 with sigma of 0.02
 C4_$3-C5
 2.408 with sigma of 0.02
 C4_$2-C4
 2.408 with sigma of 0.02
 C5-C4_$1
 2.408 with sigma of 0.02
 C4-C5_$1
 2.408 with sigma of 0.02
 C1-C2
 2.408 with sigma of 0.02
 C3-C2_$4
 2.408 with sigma of 0.02
 C2-C3_$4
 2.408 with sigma of 0.02
 C2_$4-C1_$4
 2.408 with sigma of 0.02
 C3_$4-C1
 2.408 with sigma of 0.02
 C1_$4-C3
 2.408 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C5, Zn1, N1, N3, N2, N4, Zn2, C1, C4, Cl1, C3, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.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 0.000000 0.250000 0.500000 0.0308(17) Uani 1 8 d S T P . .
 Zn2 Zn 0.000000 0.34517(18) 0.62873(18) 0.0327(10) Uani 1 2 d S T P . .
 N1 N 0.0691(3) 0.250000 0.5691(3) 0.030(2) Uani 1 2 d S T P . .
 N2 N 0.0698(3) 0.2876(4) 0.6147(3) 0.0308(16) Uani 1 1 d . . . . .
 Cl1 Cl 0.000000 0.3927(5) 0.7111(4) 0.103(4) Uani 1 2 d S T P . .
 N3 N 0.000000 0.3567(6) 0.500000 0.032(3) Uani 1 4 d S T P . .
 C1 C 0.1199(3) 0.2736(4) 0.6477(4) 0.033(2) Uani 1 1 d D . . . .
 C2 C 0.1968(4) 0.2756(4) 0.7226(4) 0.037(2) Uani 1 1 d D . . . .
 N4 N 0.000000 0.3872(4) 0.5491(5) 0.036(2) Uani 1 2 d S T P . .
 C3 C 0.1442(4) 0.2988(4) 0.6997(4) 0.043(3) Uani 1 1 d D . . . .
 H3 H 0.125296 0.330442 0.718421 0.052 Uiso 1 1 calc R U . . .
 C4 C 0.000000 0.4467(2) 0.5309(4) 0.049(4) Uani 1 2 d DS T P . .
 C5 C 0.000000 0.500000 0.5623(3) 0.091(11) Uani 1 4 d DS T P . .
 H5 H 0.000000 0.500000 0.603595 0.110 Uiso 1 4 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
 Zn1 N1 2.199(10) . ?
 Zn1 N1 2.199(10) 26_556 ?
 Zn1 N1 2.199(10) 3_556 ?
 Zn1 N1 2.199(10) 28 ?
 Zn2 N2 2.060(8) . ?
 Zn2 N2 2.060(8) 28 ?
 Zn2 Cl1 2.139(9) . ?
 Zn2 N4 2.026(13) . ?
 N1 N2 1.328(9) . ?
 N1 N2 1.328(9) 22_455 ?
 N2 C1 1.386(10) . ?
 N3 N4 1.301(13) 26_556 ?
 N3 N4 1.301(13) . ?
 C1 C1 1.382(14) 22_455 ?
 C1 C3 1.409(9) . ?
 C2 C2 1.415(13) 22_455 ?
 C2 C2 1.513(12) 14_556 ?
 C2 C3 1.392(9) . ?
 N4 C4 1.399(11) . ?
 C3 H3 0.9300 . ?
 C4 C4 1.392(18) 3_556 ?
 C4 C5 1.390(9) . ?
 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_556 ?
 N1 Zn1 N1 90.0 3_556 26_556 ?
 N1 Zn1 N1 180.0 28 26_556 ?
 N1 Zn1 N1 90.000(1) . 28 ?
 N1 Zn1 N1 90.000(1) . 26_556 ?
 N1 Zn1 N1 90.000(1) 3_556 28 ?
 N2 Zn2 N2 99.3(5) 28 . ?
 N2 Zn2 Cl1 116.6(3) 28 . ?
 N2 Zn2 Cl1 116.6(3) . . ?
 N4 Zn2 N2 99.1(3) . . ?
 N4 Zn2 N2 99.1(3) . 28 ?
 N4 Zn2 Cl1 122.2(5) . . ?
 N2 N1 Zn1 123.6(5) 22_455 . ?
 N2 N1 Zn1 123.6(5) . . ?
 N2 N1 N2 112.8(10) . 22_455 ?
 N1 N2 Zn2 120.7(6) . . ?
 N1 N2 C1 106.2(7) . . ?
 C1 N2 Zn2 132.8(6) . . ?
 N4 N3 N4 116.2(14) 26_556 . ?
 N2 C1 C3 132.0(7) . . ?
 C1 C1 N2 107.4(4) 22_455 . ?
 C1 C1 C3 120.6(4) 22_455 . ?
 C2 C2 C2 120.000(14) 22_455 14_556 ?
 C3 C2 C2 119.8(4) . 14_556 ?
 C3 C2 C2 120.1(4) . 22_455 ?
 N3 N4 Zn2 120.2(8) . . ?
 N3 N4 C4 104.9(10) . . ?
 C4 N4 Zn2 134.8(8) . . ?
 C1 C3 H3 120.5 . . ?
 C2 C3 C1 119.1(6) . . ?
 C2 C3 H3 120.5 . . ?
 C4 C4 N4 107.0(6) 3_556 . ?
 C5 C4 N4 132.6(9) . . ?
 C5 C4 C4 120.4(5) . 3_556 ?
 C4 C5 C4 119.1(9) . 2_565 ?
 C4 C5 H5 120.4 . . ?
 C4 C5 H5 120.4 2_565 . ?

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 5.9(7) . . . . ?
 Zn1 N1 N2 C1 -179.8(5) . . . . ?
 Zn2 N2 C1 C1 172.8(8) . . . 22_455 ?
 Zn2 N2 C1 C3 -8.2(17) . . . . ?
 Zn2 N4 C4 C4 180.000(2) . . . 3_556 ?
 Zn2 N4 C4 C5 0.000(4) . . . . ?
 N1 N2 C1 C1 -0.5(13) . . . 22_455 ?
 N1 N2 C1 C3 178.5(10) . . . . ?
 N2 N1 N2 Zn2 -174.1(7) 22_455 . . . ?
 N2 N1 N2 C1 0.2(5) 22_455 . . . ?
 N2 C1 C3 C2 -178.7(11) . . . . ?
 N3 N4 C4 C4 0.000(3) . . . 3_556 ?
 N3 N4 C4 C5 180.000(3) . . . . ?
 C1 C1 C3 C2 0.2(19) 22_455 . . . ?
 C2 C2 C3 C1 178.2(12) 14_556 . . . ?
 C2 C2 C3 C1 -5(2) 22_455 . . . ?
 N4 N3 N4 Zn2 180.000(2) 26_556 . . . ?
 N4 N3 N4 C4 0.000(3) 26_556 . . . ?
 N4 C4 C5 C4 180.000(2) . . . 2_565 ?
 C4 C4 C5 C4 0.000(1) 3_556 . . 2_565 ?


_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  2.130
_oxdiff_exptl_absorpt_empirical_full_min  0.609
_oxdiff_exptl_crystal_thickness    1000.0
