data_a_sq
_audit_creation_date               2023-05-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_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          
 '2(Cl4 Zn), C40 H44 N24 O12, C12 H12 N2, 1.4(H2 O1)'
_chemical_formula_sum              'C52 H58.80 Cl8 N26 O13.40 Zn2'
_chemical_formula_weight           1676.79
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 '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' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     12.739(4)
_cell_length_b                     12.887(4)
_cell_length_c                     13.181(4)
_cell_angle_alpha                  84.385(9)
_cell_angle_beta                   78.229(9)
_cell_angle_gamma                  60.825(7)
_cell_volume                       1849.6(9)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      9945
_cell_measurement_temperature      290.00
_cell_measurement_theta_max        25.155
_cell_measurement_theta_min        2.648
_shelx_estimated_absorpt_T_max     0.888
_shelx_estimated_absorpt_T_min     0.786
_exptl_absorpt_coefficient_mu      1.012
_exptl_absorpt_correction_T_max    0.7453
_exptl_absorpt_correction_T_min    0.5847
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1749 before and 0.1043 after correction.
The Ratio of minimum to maximum transmission is 0.7845.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.505
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               856
_exptl_crystal_size_max            0.25
_exptl_crystal_size_mid            0.21
_exptl_crystal_size_min            0.12
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0515
_diffrn_reflns_av_unetI/netI       0.0638
_diffrn_reflns_Laue_measured_fraction_full  0.989
_diffrn_reflns_Laue_measured_fraction_max  0.989
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_l_max         15
_diffrn_reflns_limit_l_min         -15
_diffrn_reflns_number              17842
_diffrn_reflns_point_group_measured_fraction_full  0.989
_diffrn_reflns_point_group_measured_fraction_max  0.989
_diffrn_reflns_theta_full          25.026
_diffrn_reflns_theta_max           25.026
_diffrn_reflns_theta_min           2.225
_diffrn_ambient_temperature        290.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.989
_diffrn_measured_fraction_theta_max  0.989
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_source_current             1.4
_diffrn_source_power               0.07
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4108
_reflns_number_total               6462
_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         'SAINT V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_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           1.566
_refine_diff_density_min           -0.972
_refine_diff_density_rms           0.138
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.160
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       593
_refine_ls_number_reflns           6462
_refine_ls_number_restraints       229
_refine_ls_R_factor_all            0.1661
_refine_ls_R_factor_gt             0.1269
_refine_ls_restrained_S_all        1.201
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.3300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3974
_refine_ls_wR_factor_ref           0.4519
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Zn1B-Cl3B = Zn1B-Cl4B = Zn1B-Cl2B = Zn1B-Cl1B
 2.25 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Zn1 \\sim Cl4 \\sim Cl2 \\sim Cl3 \\sim Cl1 \\sim Zn1A \\sim Cl3A \\sim Cl4A
\\sim Cl2A \\sim Cl1A \\sim Zn1B \\sim Cl3B \\sim Cl4B \\sim Cl2B \\sim Cl1B:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C24 \\sim C017 \\sim C01G \\sim C9 \\sim C018 \\sim C1 \\sim C01J \\sim C4
\\sim C10 \\sim C01D \\sim C01F \\sim N017 \\sim C01I \\sim N13: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 Zn1B, Cl3B, Cl4B, Cl2B, Cl1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 1*[Sof(Zn1)+Sof(Cl4)+Sof(Cl2)+Sof(Cl3)+Sof(Cl1)]+1*[Sof(Zn1A)+Sof(Cl3A)+
 Sof(Cl4A)+Sof(Cl2A)+Sof(Cl1A)]+1*[Sof(Zn1B)+Sof(Cl3B)+Sof(Cl4B)+Sof(Cl2B)+
 Sof(Cl1B)]=1 with esd of 0.0001
 Sof(Zn1)=Sof(Cl4)=Sof(Cl2)=Sof(Cl3)=Sof(Cl1)=FVAR(1)
 Sof(Zn1A)=Sof(Cl3A)=Sof(Cl4A)=Sof(Cl2A)=Sof(Cl1A)=FVAR(2)
 Sof(Zn1B)=Sof(Cl3B)=Sof(Cl4B)=Sof(Cl2B)=Sof(Cl1B)=FVAR(3)
 Fixed Sof: C017(0.5) H27(0.5) O01E(0.7) H01Q(0.7) H01R(0.7) C01J(0.5)
 C01F(0.5) H22(0.5) C24(0.5) H01L(0.5) N13(0.5) H01M(0.5) C01I(0.5) H01N(0.5)
 C01D(0.5) H25(0.5) C9(0.5) H26(0.5) N017(0.5) H01P(0.5) C10(0.5) H31(0.5)
 C1(0.5) H1(0.5) C01G(0.5) C018(0.5) H018(0.5) C4(0.5) H30(0.5)
 Fixed Y: Cl4B(0.29912)
6.a Riding coordinates:
 O01E(H01Q,H01R)
6.b Ternary CH refined with riding coordinates:
 C00T(H00T), C00U(H00U), C010(H010), C013(H013)
6.c Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C00P(H00C,H00D), C00Y(H00E,H00F), C00Z(H00G,H00H), C012(H01A,
 H01B), C014(H01C,H01D)
6.d Aromatic/amide H refined with riding coordinates:
 C017(H27), C01F(H22), C24(H01L), N13(H01M), C01I(H01N), C01D(H25), C9(H26),
 N017(H01P), C10(H31), C1(H1), C018(H018), C4(H30)
6.e Fitted hexagon refined as free rotating group:
 C01J(C01F,C24,N13,C01I,C01D), N017(C10,C1,C01G,C018,C4)
6.f Idealised Me refined as rotating group:
 C015(H01E,H01F,H01G), C016(H01H,H01I,H01J)
;
_atom_sites_solution_hydrogens     mixed
_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 0.2655(3) 0.4481(3) 0.0080(2) 0.0771(10) Uani 0.417(3) 1 d . U P A 1
 Cl4 Cl 0.4188(19) 0.3485(16) -0.1269(13) 0.090(5) Uani 0.417(3) 1 d . U P A 1
 Cl2 Cl 0.1728(14) 0.644(2) 0.0286(17) 0.088(3) Uani 0.417(3) 1 d . U P A 1
 O1 O -0.3673(4) 0.3270(4) 0.4056(4) 0.0546(12) Uani 1 1 d . . . . .
 O4 O 0.0726(4) 0.3397(4) 0.5061(4) 0.0579(13) Uani 1 1 d . . . . .
 O3 O 0.0458(4) 0.1904(4) 0.7425(4) 0.0574(13) Uani 1 1 d . . . . .
 O2 O -0.1886(5) 0.1344(4) 0.2074(4) 0.0605(13) Uani 1 1 d . . . . .
 O5 O 0.2491(4) 0.1405(4) 0.3243(4) 0.0595(13) Uani 1 1 d . . . . .
 O6 O -0.4025(5) 0.1846(5) 0.6353(4) 0.0627(14) Uani 1 1 d . . . . .
 N00A N -0.3277(5) 0.3069(5) 0.6687(4) 0.0446(13) Uani 1 1 d . . . . .
 N00B N -0.2313(5) 0.3981(4) 0.3468(4) 0.0436(13) Uani 1 1 d . . . . .
 N00C N -0.0557(5) 0.4061(4) 0.3866(4) 0.0441(13) Uani 1 1 d . . . . .
 N00D N -0.1505(5) 0.3077(4) 0.7106(4) 0.0459(13) Uani 1 1 d . . . . .
 N00E N -0.1114(5) 0.1442(5) 0.8059(5) 0.0458(13) Uani 1 1 d . . . . .
 N00F N -0.3172(5) 0.4201(5) 0.5122(4) 0.0448(13) Uani 1 1 d . . . . .
 N00G N -0.1362(5) 0.4186(5) 0.5538(4) 0.0455(13) Uani 1 1 d . . . . .
 N00H N -0.2889(5) 0.1448(4) 0.7624(5) 0.0476(14) Uani 1 1 d . . . . .
 N00I N -0.0991(5) 0.2518(4) 0.2104(5) 0.0478(14) Uani 1 1 d . . . . .
 N00J N 0.0762(5) 0.2567(4) 0.2517(5) 0.0477(13) Uani 1 1 d . . . . .
 N00K N 0.1927(5) 0.0675(4) 0.2034(5) 0.0497(14) Uani 1 1 d . . . . .
 N00L N 0.0185(5) 0.0664(5) 0.1530(5) 0.0499(14) Uani 1 1 d . . . . .
 Cl3 Cl 0.3351(14) 0.3476(12) 0.1600(9) 0.138(4) Uani 0.417(3) 1 d . U P A 1
 C00N C -0.3947(6) 0.4079(6) 0.6059(5) 0.0465(15) Uani 1 1 d . . . . .
 H00A H -0.432408 0.479764 0.647000 0.056 Uiso 1 1 calc R U . . .
 H00B H -0.459428 0.399374 0.586192 0.056 Uiso 1 1 calc R U . . .
 C00O C -0.0301(6) 0.3837(5) 0.4848(5) 0.0426(15) Uani 1 1 d . . . . .
 C00P C -0.2092(6) 0.3641(6) 0.2389(5) 0.0484(16) Uani 1 1 d . . . . .
 H00C H -0.278825 0.358533 0.226567 0.058 Uiso 1 1 calc R U . . .
 H00D H -0.203004 0.426158 0.194345 0.058 Uiso 1 1 calc R U . . .
 C00Q C -0.1875(6) 0.4709(5) 0.3847(5) 0.0427(15) Uani 1 1 d . . . . .
 C00R C -0.3472(6) 0.2079(6) 0.6843(6) 0.0486(16) Uani 1 1 d . . . . .
 C00S C -0.0633(6) 0.2134(6) 0.7533(5) 0.0483(16) Uani 1 1 d . . . . .
 C00T C -0.2707(6) 0.3175(5) 0.7496(5) 0.0420(14) Uani 1 1 d . . . . .
 H00T H -0.324880 0.389806 0.790912 0.050 Uiso 1 1 calc R U . . .
 C00U C -0.2447(6) 0.2056(5) 0.8148(5) 0.0435(14) Uani 1 1 d . . . . .
 H00U H -0.286669 0.224487 0.886932 0.052 Uiso 1 1 calc R U . . .
 C00V C -0.2461(5) 0.4826(5) 0.5051(5) 0.0413(14) Uani 1 1 d . . . . .
 C00W C -0.3103(5) 0.3764(5) 0.4202(5) 0.0412(14) Uani 1 1 d . . . . .
 C00X C -0.0994(7) 0.1500(6) 0.1932(5) 0.0475(16) Uani 1 1 d . . . . .
 C00Y C 0.0493(7) -0.0521(5) 0.1222(6) 0.0508(16) Uani 1 1 d . . . . .
 H00E H -0.025192 -0.052615 0.116548 0.061 Uiso 1 1 calc R U . . .
 H00F H 0.101094 -0.070173 0.054339 0.061 Uiso 1 1 calc R U . . .
 C00Z C -0.1357(6) 0.4048(6) 0.6662(5) 0.0474(16) Uani 1 1 d . . . . .
 H00G H -0.058956 0.395351 0.678516 0.057 Uiso 1 1 calc R U . . .
 H00H H -0.200878 0.477068 0.700949 0.057 Uiso 1 1 calc R U . . .
 C010 C 0.0190(6) 0.2451(6) 0.1717(5) 0.0505(16) Uani 1 1 d . . . . .
 H010 H 0.014913 0.301343 0.114903 0.061 Uiso 1 1 calc R U . . .
 C011 C 0.1797(6) 0.1543(6) 0.2663(6) 0.0493(16) Uani 1 1 d . . . . .
 C012 C 0.3038(6) -0.0452(6) 0.1871(6) 0.0533(17) Uani 1 1 d . . . . .
 H01A H 0.366833 -0.039905 0.213400 0.064 Uiso 1 1 calc R U . . .
 H01B H 0.331161 -0.060833 0.113255 0.064 Uiso 1 1 calc R U . . .
 C013 C 0.1045(6) 0.1132(6) 0.1344(6) 0.0501(16) Uani 1 1 d . . . . .
 H013 H 0.143102 0.107717 0.061317 0.060 Uiso 1 1 calc R U . . .
 C014 C 0.0409(6) 0.3709(5) 0.2964(6) 0.0504(16) Uani 1 1 d . . . . .
 H01C H 0.112235 0.367244 0.315420 0.060 Uiso 1 1 calc R U . . .
 H01D H 0.014572 0.431712 0.243707 0.060 Uiso 1 1 calc R U . . .
 C015 C -0.3257(7) 0.6078(6) 0.5471(7) 0.060(2) Uani 1 1 d . . . . .
 H01E H -0.396907 0.646885 0.515239 0.091 Uiso 1 1 calc R U . . .
 H01F H -0.280536 0.650824 0.531956 0.091 Uiso 1 1 calc R U . . .
 H01G H -0.350174 0.604992 0.620752 0.091 Uiso 1 1 calc R U . . .
 C016 C -0.2212(8) 0.5856(6) 0.3252(6) 0.0608(19) Uani 1 1 d . . . . .
 H01H H -0.308567 0.632089 0.334122 0.091 Uiso 1 1 calc R U . . .
 H01I H -0.187648 0.568328 0.252980 0.091 Uiso 1 1 calc R U . . .
 H01J H -0.188867 0.629431 0.350697 0.091 Uiso 1 1 calc R U . . .
 C017 C -0.1283(17) -0.0395(18) 0.4688(15) 0.052(3) Uani 0.5 1 d . U P B -1
 H27 H -0.116757 -0.116302 0.481533 0.062 Uiso 0.5 1 calc R U P B -1
 Cl1 Cl 0.1119(12) 0.4253(12) -0.0353(10) 0.163(4) Uani 0.417(3) 1 d . U P A 1
 O01E O -0.3347(13) 0.1238(17) 0.0756(11) 0.151(6) Uani 0.7 1 d . . P . .
 H01Q H -0.396173 0.187686 0.101134 0.227 Uiso 0.7 1 d R U P . .
 H01R H -0.279033 0.112326 0.108474 0.227 Uiso 0.7 1 d R U P . .
 C01J C -0.3180(7) 0.0128(7) 0.4046(8) 0.056(3) Uani 0.5 1 d G U P B -1
 C01F C -0.4080(8) 0.1099(6) 0.3614(9) 0.057(3) Uani 0.5 1 d G U P B -1
 H22 H -0.402455 0.179501 0.348064 0.068 Uiso 0.5 1 calc R U P B -1
 C24 C -0.5061(7) 0.1032(6) 0.3383(8) 0.055(3) Uani 0.5 1 d G U P B -1
 H01L H -0.566302 0.168197 0.309403 0.066 Uiso 0.5 1 calc R U P B -1
 N13 N -0.5144(7) -0.0008(7) 0.3583(8) 0.059(3) Uani 0.5 1 d G U P B -1
 H01M H -0.575118 -0.004978 0.343939 0.070 Uiso 0.5 1 calc R U P B -1
 C01I C -0.4245(9) -0.0980(6) 0.4014(9) 0.069(3) Uani 0.5 1 d G U P B -1
 H01N H -0.429975 -0.167531 0.414805 0.083 Uiso 0.5 1 calc R U P B -1
 C01D C -0.3263(8) -0.0912(6) 0.4246(9) 0.065(3) Uani 0.5 1 d G U P B -1
 H25 H -0.266127 -0.156229 0.453467 0.078 Uiso 0.5 1 calc R U P B -1
 C9 C -0.2246(16) 0.0342(16) 0.4321(14) 0.067(3) Uani 0.5 1 d . U P B -1
 H26 H -0.236366 0.111301 0.421660 0.080 Uiso 0.5 1 calc R U P B -1
 N017 N 0.1471(11) 0.0172(12) 0.5372(12) 0.081(5) Uani 0.5 1 d G U P B -1
 H01P H 0.204405 0.027570 0.551196 0.098 Uiso 0.5 1 calc R U P B -1
 C10 C 0.0522(11) 0.1095(10) 0.4947(12) 0.075(4) Uani 0.5 1 d G U P B -1
 H31 H 0.050790 0.182332 0.481362 0.090 Uiso 0.5 1 calc R U P B -1
 C1 C -0.0404(10) 0.0928(9) 0.4720(10) 0.068(4) Uani 0.5 1 d G U P B -1
 H1 H -0.103849 0.154483 0.443564 0.081 Uiso 0.5 1 calc R U P B -1
 C01G C -0.0382(11) -0.0161(10) 0.4919(12) 0.061(3) Uani 0.5 1 d G U P B -1
 C018 C 0.0566(12) -0.1083(9) 0.5344(11) 0.089(5) Uani 0.5 1 d G U P B -1
 H018 H 0.058071 -0.181211 0.547713 0.107 Uiso 0.5 1 calc R U P B -1
 C4 C 0.1493(11) -0.0917(10) 0.5571(11) 0.075(4) Uani 0.5 1 d G U P B -1
 H30 H 0.212711 -0.153364 0.585512 0.091 Uiso 0.5 1 calc R U P B -1
 Zn1A Zn 0.3562(5) 0.4526(4) 0.0137(4) 0.0860(14) Uani 0.312(3) 1 d . U P C 2
 Cl3A Cl 0.5104(17) 0.4274(13) 0.0868(13) 0.176(6) Uani 0.312(3) 1 d . U P C
 2
 Cl4A Cl 0.440(2) 0.3967(16) -0.1178(15) 0.085(5) Uani 0.312(3) 1 d . U P C 2
 Cl2A Cl 0.2133(19) 0.636(3) 0.020(2) 0.096(5) Uani 0.312(3) 1 d . U P C 2
 Cl1A Cl 0.2904(15) 0.3408(18) 0.1410(15) 0.127(4) Uani 0.312(3) 1 d . U P C
 2
 Zn1B Zn 0.3307(7) 0.4047(7) 0.0304(5) 0.1039(19) Uani 0.270(3) 1 d D U P D 3
 Cl3B Cl 0.4387(12) 0.3705(8) 0.1575(8) 0.113(4) Uani 0.270(3) 1 d D U P D 3
 Cl4B Cl 0.2305(10) 0.299120 0.0442(17) 0.175(5) Uani 0.270(3) 1 d D U P D 3
 Cl2B Cl 0.436(3) 0.372(2) -0.1335(13) 0.071(6) Uani 0.270(3) 1 d D U P D 3
 Cl1B Cl 0.1736(15) 0.5930(11) 0.0455(12) 0.104(4) Uani 0.270(3) 1 d D U P D
 3


_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 Cl4 2.282(15) . ?
 Zn1 Cl2 2.23(3) . ?
 Zn1 Cl3 2.361(12) . ?
 Zn1 Cl1 2.300(12) . ?
 O1 C00W 1.225(7) . ?
 O4 C00O 1.227(7) . ?
 O3 C00S 1.252(8) . ?
 O2 C00X 1.222(8) . ?
 O5 C011 1.223(9) . ?
 O6 C00R 1.197(8) . ?
 N00A C00N 1.450(8) . ?
 N00A C00R 1.402(9) . ?
 N00A C00T 1.458(8) . ?
 N00B C00P 1.460(9) . ?
 N00B C00Q 1.469(8) . ?
 N00B C00W 1.361(9) . ?
 N00C C00O 1.369(9) . ?
 N00C C00Q 1.471(8) . ?
 N00C C014 1.448(9) . ?
 N00D C00S 1.353(8) . ?
 N00D C00T 1.459(8) . ?
 N00D C00Z 1.410(9) . ?
 N00E C00S 1.375(9) . ?
 N00E C00U 1.466(8) . ?
 N00E C00Y 1.450(9) 2_556 ?
 N00F C00N 1.462(9) . ?
 N00F C00V 1.463(8) . ?
 N00F C00W 1.356(9) . ?
 N00G C00O 1.358(9) . ?
 N00G C00V 1.479(8) . ?
 N00G C00Z 1.476(9) . ?
 N00H C00R 1.354(9) . ?
 N00H C00U 1.450(8) . ?
 N00H C012 1.465(9) 2_556 ?
 N00I C00P 1.455(8) . ?
 N00I C00X 1.355(9) . ?
 N00I C010 1.449(9) . ?
 N00J C010 1.455(9) . ?
 N00J C011 1.369(8) . ?
 N00J C014 1.459(8) . ?
 N00K C011 1.382(9) . ?
 N00K C012 1.446(8) . ?
 N00K C013 1.451(9) . ?
 N00L C00X 1.381(9) . ?
 N00L C00Y 1.457(8) . ?
 N00L C013 1.459(9) . ?
 C00N H00A 0.9700 . ?
 C00N H00B 0.9700 . ?
 C00P H00C 0.9700 . ?
 C00P H00D 0.9700 . ?
 C00Q C00V 1.597(10) . ?
 C00Q C016 1.509(9) . ?
 C00T H00T 0.9800 . ?
 C00T C00U 1.528(9) . ?
 C00U H00U 0.9800 . ?
 C00V C015 1.512(9) . ?
 C00Y H00E 0.9700 . ?
 C00Y H00F 0.9700 . ?
 C00Z H00G 0.9700 . ?
 C00Z H00H 0.9700 . ?
 C010 H010 0.9800 . ?
 C010 C013 1.568(9) . ?
 C012 H01A 0.9700 . ?
 C012 H01B 0.9700 . ?
 C013 H013 0.9800 . ?
 C014 H01C 0.9700 . ?
 C014 H01D 0.9700 . ?
 C015 H01E 0.9600 . ?
 C015 H01F 0.9600 . ?
 C015 H01G 0.9600 . ?
 C016 H01H 0.9600 . ?
 C016 H01I 0.9600 . ?
 C016 H01J 0.9600 . ?
 C017 H27 0.9300 . ?
 C017 C9 1.29(3) . ?
 C017 C01G 1.413(15) . ?
 O01E H01Q 0.8498 . ?
 O01E H01R 0.8502 . ?
 C01J C01F 1.3900 . ?
 C01J C01D 1.3900 . ?
 C01J C9 1.463(18) . ?
 C01F H22 0.9300 . ?
 C01F C24 1.3900 . ?
 C24 H01L 0.9300 . ?
 C24 N13 1.3900 . ?
 N13 H01M 0.8600 . ?
 N13 C01I 1.3900 . ?
 C01I H01N 0.9300 . ?
 C01I C01D 1.3900 . ?
 C01D H25 0.9300 . ?
 C9 H26 0.9300 . ?
 N017 H01P 0.8600 . ?
 N017 C10 1.3900 . ?
 N017 C4 1.3900 . ?
 C10 H31 0.9300 . ?
 C10 C1 1.3900 . ?
 C1 H1 0.9300 . ?
 C1 C01G 1.3900 . ?
 C01G C018 1.3900 . ?
 C018 H018 0.9300 . ?
 C018 C4 1.3900 . ?
 C4 H30 0.9300 . ?
 Zn1A Cl3A 2.23(2) . ?
 Zn1A Cl4A 1.844(18) . ?
 Zn1A Cl2A 2.17(3) . ?
 Zn1A Cl1A 2.392(18) . ?
 Zn1B Cl3B 2.257(9) . ?
 Zn1B Cl4B 2.250(9) . ?
 Zn1B Cl2B 2.254(10) . ?
 Zn1B Cl1B 2.265(9) . ?

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
 Cl4 Zn1 Cl3 106.2(6) . . ?
 Cl4 Zn1 Cl1 99.6(6) . . ?
 Cl2 Zn1 Cl4 123.8(7) . . ?
 Cl2 Zn1 Cl3 111.3(7) . . ?
 Cl2 Zn1 Cl1 100.7(6) . . ?
 Cl1 Zn1 Cl3 114.8(6) . . ?
 C00N N00A C00T 121.5(5) . . ?
 C00R N00A C00N 123.1(5) . . ?
 C00R N00A C00T 111.7(5) . . ?
 C00P N00B C00Q 125.3(6) . . ?
 C00W N00B C00P 120.7(5) . . ?
 C00W N00B C00Q 113.4(5) . . ?
 C00O N00C C00Q 113.1(5) . . ?
 C00O N00C C014 121.3(6) . . ?
 C014 N00C C00Q 125.6(6) . . ?
 C00S N00D C00T 110.9(5) . . ?
 C00S N00D C00Z 123.3(6) . . ?
 C00Z N00D C00T 122.2(5) . . ?
 C00S N00E C00U 110.5(5) . . ?
 C00S N00E C00Y 122.5(6) . 2_556 ?
 C00Y N00E C00U 122.2(6) 2_556 . ?
 C00N N00F C00V 125.7(5) . . ?
 C00W N00F C00N 120.8(5) . . ?
 C00W N00F C00V 113.5(5) . . ?
 C00O N00G C00V 113.2(5) . . ?
 C00O N00G C00Z 120.6(5) . . ?
 C00Z N00G C00V 125.8(6) . . ?
 C00R N00H C00U 114.0(5) . . ?
 C00R N00H C012 122.9(6) . 2_556 ?
 C00U N00H C012 120.0(6) . 2_556 ?
 C00X N00I C00P 123.9(6) . . ?
 C00X N00I C010 112.2(5) . . ?
 C010 N00I C00P 122.1(5) . . ?
 C010 N00J C014 122.9(5) . . ?
 C011 N00J C010 112.8(5) . . ?
 C011 N00J C014 123.2(6) . . ?
 C011 N00K C012 121.5(6) . . ?
 C011 N00K C013 112.9(5) . . ?
 C012 N00K C013 123.1(6) . . ?
 C00X N00L C00Y 122.4(6) . . ?
 C00X N00L C013 113.2(5) . . ?
 C00Y N00L C013 124.1(6) . . ?
 N00A C00N N00F 112.9(5) . . ?
 N00A C00N H00A 109.0 . . ?
 N00A C00N H00B 109.0 . . ?
 N00F C00N H00A 109.0 . . ?
 N00F C00N H00B 109.0 . . ?
 H00A C00N H00B 107.8 . . ?
 O4 C00O N00C 125.0(6) . . ?
 O4 C00O N00G 126.1(6) . . ?
 N00G C00O N00C 108.9(5) . . ?
 N00B C00P H00C 108.8 . . ?
 N00B C00P H00D 108.8 . . ?
 N00I C00P N00B 113.7(5) . . ?
 N00I C00P H00C 108.8 . . ?
 N00I C00P H00D 108.8 . . ?
 H00C C00P H00D 107.7 . . ?
 N00B C00Q N00C 113.0(5) . . ?
 N00B C00Q C00V 101.7(5) . . ?
 N00B C00Q C016 111.9(5) . . ?
 N00C C00Q C00V 102.4(5) . . ?
 N00C C00Q C016 110.9(6) . . ?
 C016 C00Q C00V 116.4(5) . . ?
 O6 C00R N00A 125.6(7) . . ?
 O6 C00R N00H 128.0(6) . . ?
 N00H C00R N00A 106.4(5) . . ?
 O3 C00S N00D 124.8(6) . . ?
 O3 C00S N00E 125.3(6) . . ?
 N00D C00S N00E 109.8(6) . . ?
 N00A C00T N00D 113.3(5) . . ?
 N00A C00T H00T 111.6 . . ?
 N00A C00T C00U 103.8(5) . . ?
 N00D C00T H00T 111.6 . . ?
 N00D C00T C00U 104.4(5) . . ?
 C00U C00T H00T 111.6 . . ?
 N00E C00U C00T 103.5(5) . . ?
 N00E C00U H00U 112.0 . . ?
 N00H C00U N00E 113.5(5) . . ?
 N00H C00U C00T 103.2(5) . . ?
 N00H C00U H00U 112.0 . . ?
 C00T C00U H00U 112.0 . . ?
 N00F C00V N00G 113.9(5) . . ?
 N00F C00V C00Q 102.3(5) . . ?
 N00F C00V C015 111.0(5) . . ?
 N00G C00V C00Q 101.9(5) . . ?
 N00G C00V C015 111.1(5) . . ?
 C015 C00V C00Q 116.1(5) . . ?
 O1 C00W N00B 125.8(6) . . ?
 O1 C00W N00F 125.4(6) . . ?
 N00F C00W N00B 108.8(5) . . ?
 O2 C00X N00I 126.5(6) . . ?
 O2 C00X N00L 125.1(6) . . ?
 N00I C00X N00L 108.4(6) . . ?
 N00E C00Y N00L 113.4(5) 2_556 . ?
 N00E C00Y H00E 108.9 2_556 . ?
 N00E C00Y H00F 108.9 2_556 . ?
 N00L C00Y H00E 108.9 . . ?
 N00L C00Y H00F 108.9 . . ?
 H00E C00Y H00F 107.7 . . ?
 N00D C00Z N00G 114.2(5) . . ?
 N00D C00Z H00G 108.7 . . ?
 N00D C00Z H00H 108.7 . . ?
 N00G C00Z H00G 108.7 . . ?
 N00G C00Z H00H 108.7 . . ?
 H00G C00Z H00H 107.6 . . ?
 N00I C010 N00J 113.9(6) . . ?
 N00I C010 H010 111.5 . . ?
 N00I C010 C013 104.5(5) . . ?
 N00J C010 H010 111.5 . . ?
 N00J C010 C013 103.3(5) . . ?
 C013 C010 H010 111.5 . . ?
 O5 C011 N00J 126.8(6) . . ?
 O5 C011 N00K 125.3(6) . . ?
 N00J C011 N00K 107.8(6) . . ?
 N00H C012 H01A 108.9 2_556 . ?
 N00H C012 H01B 108.9 2_556 . ?
 N00K C012 N00H 113.2(5) . 2_556 ?
 N00K C012 H01A 108.9 . . ?
 N00K C012 H01B 108.9 . . ?
 H01A C012 H01B 107.8 . . ?
 N00K C013 N00L 114.7(6) . . ?
 N00K C013 C010 102.7(5) . . ?
 N00K C013 H013 112.4 . . ?
 N00L C013 C010 101.4(5) . . ?
 N00L C013 H013 112.4 . . ?
 C010 C013 H013 112.4 . . ?
 N00C C014 N00J 114.6(5) . . ?
 N00C C014 H01C 108.6 . . ?
 N00C C014 H01D 108.6 . . ?
 N00J C014 H01C 108.6 . . ?
 N00J C014 H01D 108.6 . . ?
 H01C C014 H01D 107.6 . . ?
 C00V C015 H01E 109.5 . . ?
 C00V C015 H01F 109.5 . . ?
 C00V C015 H01G 109.5 . . ?
 H01E C015 H01F 109.5 . . ?
 H01E C015 H01G 109.5 . . ?
 H01F C015 H01G 109.5 . . ?
 C00Q C016 H01H 109.5 . . ?
 C00Q C016 H01I 109.5 . . ?
 C00Q C016 H01J 109.5 . . ?
 H01H C016 H01I 109.5 . . ?
 H01H C016 H01J 109.5 . . ?
 H01I C016 H01J 109.5 . . ?
 C9 C017 H27 116.5 . . ?
 C9 C017 C01G 126.9(17) . . ?
 C01G C017 H27 116.5 . . ?
 H01Q O01E H01R 104.5 . . ?
 C01F C01J C01D 120.0 . . ?
 C01F C01J C9 114.5(9) . . ?
 C01D C01J C9 125.3(9) . . ?
 C01J C01F H22 120.0 . . ?
 C01J C01F C24 120.0 . . ?
 C24 C01F H22 120.0 . . ?
 C01F C24 H01L 120.0 . . ?
 N13 C24 C01F 120.0 . . ?
 N13 C24 H01L 120.0 . . ?
 C24 N13 H01M 120.0 . . ?
 C24 N13 C01I 120.0 . . ?
 C01I N13 H01M 120.0 . . ?
 N13 C01I H01N 120.0 . . ?
 N13 C01I C01D 120.0 . . ?
 C01D C01I H01N 120.0 . . ?
 C01J C01D H25 120.0 . . ?
 C01I C01D C01J 120.0 . . ?
 C01I C01D H25 120.0 . . ?
 C017 C9 C01J 128.6(16) . . ?
 C017 C9 H26 115.7 . . ?
 C01J C9 H26 115.7 . . ?
 C10 N017 H01P 120.0 . . ?
 C10 N017 C4 120.0 . . ?
 C4 N017 H01P 120.0 . . ?
 N017 C10 H31 120.0 . . ?
 N017 C10 C1 120.0 . . ?
 C1 C10 H31 120.0 . . ?
 C10 C1 H1 120.0 . . ?
 C01G C1 C10 120.0 . . ?
 C01G C1 H1 120.0 . . ?
 C1 C01G C017 122.8(11) . . ?
 C018 C01G C017 117.2(11) . . ?
 C018 C01G C1 120.0 . . ?
 C01G C018 H018 120.0 . . ?
 C4 C018 C01G 120.0 . . ?
 C4 C018 H018 120.0 . . ?
 N017 C4 H30 120.0 . . ?
 C018 C4 N017 120.0 . . ?
 C018 C4 H30 120.0 . . ?
 Cl3A Zn1A Cl1A 95.3(7) . . ?
 Cl4A Zn1A Cl3A 99.9(9) . . ?
 Cl4A Zn1A Cl2A 114.5(11) . . ?
 Cl4A Zn1A Cl1A 123.4(9) . . ?
 Cl2A Zn1A Cl3A 112.0(10) . . ?
 Cl2A Zn1A Cl1A 109.1(9) . . ?
 Cl3B Zn1B Cl1B 109.1(6) . . ?
 Cl4B Zn1B Cl3B 114.5(8) . . ?
 Cl4B Zn1B Cl2B 104.3(9) . . ?
 Cl4B Zn1B Cl1B 101.3(6) . . ?
 Cl2B Zn1B Cl3B 116.8(9) . . ?
 Cl2B Zn1B Cl1B 109.7(8) . . ?

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
 N00A C00T C00U N00E 119.1(5) . . . . ?
 N00A C00T C00U N00H 0.6(6) . . . . ?
 N00B C00Q C00V N00F -2.8(5) . . . . ?
 N00B C00Q C00V N00G 115.2(5) . . . . ?
 N00B C00Q C00V C015 -123.9(6) . . . . ?
 N00C C00Q C00V N00F -119.8(4) . . . . ?
 N00C C00Q C00V N00G -1.8(5) . . . . ?
 N00C C00Q C00V C015 119.1(6) . . . . ?
 N00D C00T C00U N00E 0.2(6) . . . . ?
 N00D C00T C00U N00H -118.3(5) . . . . ?
 N00I C010 C013 N00K -115.9(6) . . . . ?
 N00I C010 C013 N00L 3.0(6) . . . . ?
 N00J C010 C013 N00K 3.6(7) . . . . ?
 N00J C010 C013 N00L 122.4(6) . . . . ?
 C00N N00A C00R O6 14.1(11) . . . . ?
 C00N N00A C00R N00H -167.6(6) . . . . ?
 C00N N00A C00T N00D -83.4(7) . . . . ?
 C00N N00A C00T C00U 164.0(5) . . . . ?
 C00N N00F C00V N00G 73.5(7) . . . . ?
 C00N N00F C00V C00Q -177.3(5) . . . . ?
 C00N N00F C00V C015 -52.8(8) . . . . ?
 C00N N00F C00W O1 1.7(9) . . . . ?
 C00N N00F C00W N00B -179.2(5) . . . . ?
 C00O N00C C00Q N00B -110.9(6) . . . . ?
 C00O N00C C00Q C00V -2.3(6) . . . . ?
 C00O N00C C00Q C016 122.5(6) . . . . ?
 C00O N00C C014 N00J 95.4(7) . . . . ?
 C00O N00G C00V N00F 114.9(6) . . . . ?
 C00O N00G C00V C00Q 5.5(6) . . . . ?
 C00O N00G C00V C015 -118.9(6) . . . . ?
 C00O N00G C00Z N00D -102.6(6) . . . . ?
 C00P N00B C00Q N00C -74.0(7) . . . . ?
 C00P N00B C00Q C00V 177.0(5) . . . . ?
 C00P N00B C00Q C016 52.1(8) . . . . ?
 C00P N00B C00W O1 1.2(9) . . . . ?
 C00P N00B C00W N00F -177.9(5) . . . . ?
 C00P N00I C00X O2 -6.9(11) . . . . ?
 C00P N00I C00X N00L 171.1(6) . . . . ?
 C00P N00I C010 N00J 77.1(7) . . . . ?
 C00P N00I C010 C013 -170.9(6) . . . . ?
 C00Q N00B C00P N00I 90.8(7) . . . . ?
 C00Q N00B C00W O1 173.4(5) . . . . ?
 C00Q N00B C00W N00F -5.7(7) . . . . ?
 C00Q N00C C00O O4 -173.8(5) . . . . ?
 C00Q N00C C00O N00G 5.9(6) . . . . ?
 C00Q N00C C014 N00J -86.7(7) . . . . ?
 C00R N00A C00N N00F -113.7(7) . . . . ?
 C00R N00A C00T N00D 117.7(6) . . . . ?
 C00R N00A C00T C00U 5.1(7) . . . . ?
 C00R N00H C00U N00E -117.6(6) . . . . ?
 C00R N00H C00U C00T -6.4(7) . . . . ?
 C00S N00D C00T N00A -118.6(6) . . . . ?
 C00S N00D C00T C00U -6.4(7) . . . . ?
 C00S N00D C00Z N00G 115.6(7) . . . . ?
 C00S N00E C00U N00H 117.0(6) . . . . ?
 C00S N00E C00U C00T 6.0(7) . . . . ?
 C00T N00A C00N N00F 89.8(7) . . . . ?
 C00T N00A C00R O6 172.7(7) . . . . ?
 C00T N00A C00R N00H -9.0(7) . . . . ?
 C00T N00D C00S O3 -172.2(6) . . . . ?
 C00T N00D C00S N00E 10.5(7) . . . . ?
 C00T N00D C00Z N00G -87.8(7) . . . . ?
 C00U N00E C00S O3 172.4(6) . . . . ?
 C00U N00E C00S N00D -10.4(7) . . . . ?
 C00U N00H C00R O6 -172.1(7) . . . . ?
 C00U N00H C00R N00A 9.6(8) . . . . ?
 C00V N00F C00N N00A -86.3(7) . . . . ?
 C00V N00F C00W O1 -175.6(5) . . . . ?
 C00V N00F C00W N00B 3.5(7) . . . . ?
 C00V N00G C00O O4 172.5(6) . . . . ?
 C00V N00G C00O N00C -7.2(6) . . . . ?
 C00V N00G C00Z N00D 85.7(7) . . . . ?
 C00W N00B C00P N00I -98.0(7) . . . . ?
 C00W N00B C00Q N00C 114.3(6) . . . . ?
 C00W N00B C00Q C00V 5.3(6) . . . . ?
 C00W N00B C00Q C016 -119.7(6) . . . . ?
 C00W N00F C00N N00A 96.7(6) . . . . ?
 C00W N00F C00V N00G -109.4(6) . . . . ?
 C00W N00F C00V C00Q -0.2(6) . . . . ?
 C00W N00F C00V C015 124.3(6) . . . . ?
 C00X N00I C00P N00B 107.6(7) . . . . ?
 C00X N00I C010 N00J -117.7(6) . . . . ?
 C00X N00I C010 C013 -5.8(7) . . . . ?
 C00X N00L C00Y N00E -105.7(7) . . . 2_556 ?
 C00X N00L C013 N00K 110.4(6) . . . . ?
 C00X N00L C013 C010 0.5(7) . . . . ?
 C00Y N00E C00S O3 16.4(10) 2_556 . . . ?
 C00Y N00E C00S N00D -166.3(6) 2_556 . . . ?
 C00Y N00E C00U N00H -86.9(7) 2_556 . . . ?
 C00Y N00E C00U C00T 162.0(5) 2_556 . . . ?
 C00Y N00L C00X O2 0.2(11) . . . . ?
 C00Y N00L C00X N00I -177.8(6) . . . . ?
 C00Y N00L C013 N00K -76.1(8) . . . . ?
 C00Y N00L C013 C010 174.1(6) . . . . ?
 C00Z N00D C00S O3 -13.3(10) . . . . ?
 C00Z N00D C00S N00E 169.4(6) . . . . ?
 C00Z N00D C00T N00A 82.2(7) . . . . ?
 C00Z N00D C00T C00U -165.5(5) . . . . ?
 C00Z N00G C00O O4 -0.2(9) . . . . ?
 C00Z N00G C00O N00C -179.9(5) . . . . ?
 C00Z N00G C00V N00F -72.9(7) . . . . ?
 C00Z N00G C00V C00Q 177.7(5) . . . . ?
 C00Z N00G C00V C015 53.3(8) . . . . ?
 C010 N00I C00P N00B -89.0(8) . . . . ?
 C010 N00I C00X O2 -171.8(7) . . . . ?
 C010 N00I C00X N00L 6.2(7) . . . . ?
 C010 N00J C011 O5 176.0(7) . . . . ?
 C010 N00J C011 N00K -4.1(8) . . . . ?
 C010 N00J C014 N00C 89.9(8) . . . . ?
 C011 N00J C010 N00I 112.9(6) . . . . ?
 C011 N00J C010 C013 0.2(7) . . . . ?
 C011 N00J C014 N00C -102.7(7) . . . . ?
 C011 N00K C012 N00H 109.2(7) . . . 2_556 ?
 C011 N00K C013 N00L -115.5(6) . . . . ?
 C011 N00K C013 C010 -6.4(7) . . . . ?
 C012 N00H C00R O6 -11.8(11) 2_556 . . . ?
 C012 N00H C00R N00A 169.9(6) 2_556 . . . ?
 C012 N00H C00U N00E 81.4(7) 2_556 . . . ?
 C012 N00H C00U C00T -167.3(5) 2_556 . . . ?
 C012 N00K C011 O5 -10.9(11) . . . . ?
 C012 N00K C011 N00J 169.2(6) . . . . ?
 C012 N00K C013 N00L 82.4(8) . . . . ?
 C012 N00K C013 C010 -168.5(6) . . . . ?
 C013 N00K C011 O5 -173.3(7) . . . . ?
 C013 N00K C011 N00J 6.8(8) . . . . ?
 C013 N00K C012 N00H -90.2(8) . . . 2_556 ?
 C013 N00L C00X O2 173.9(7) . . . . ?
 C013 N00L C00X N00I -4.1(8) . . . . ?
 C013 N00L C00Y N00E 81.2(8) . . . 2_556 ?
 C014 N00C C00O O4 4.4(9) . . . . ?
 C014 N00C C00O N00G -175.9(5) . . . . ?
 C014 N00C C00Q N00B 71.0(7) . . . . ?
 C014 N00C C00Q C00V 179.6(5) . . . . ?
 C014 N00C C00Q C016 -55.6(7) . . . . ?
 C014 N00J C010 N00I -78.5(8) . . . . ?
 C014 N00J C010 C013 168.8(6) . . . . ?
 C014 N00J C011 O5 7.4(11) . . . . ?
 C014 N00J C011 N00K -172.7(6) . . . . ?
 C016 C00Q C00V N00F 119.0(6) . . . . ?
 C016 C00Q C00V N00G -122.9(6) . . . . ?
 C016 C00Q C00V C015 -2.0(8) . . . . ?
 C017 C01G C018 C4 178.8(17) . . . . ?
 C01J C01F C24 N13 0.0 . . . . ?
 C01F C01J C01D C01I 0.0 . . . . ?
 C01F C01J C9 C017 -176.7(16) . . . . ?
 C01F C24 N13 C01I 0.0 . . . . ?
 C24 N13 C01I C01D 0.0 . . . . ?
 N13 C01I C01D C01J 0.0 . . . . ?
 C01D C01J C01F C24 0.0 . . . . ?
 C01D C01J C9 C017 8(2) . . . . ?
 C9 C017 C01G C1 -3(3) . . . . ?
 C9 C017 C01G C018 177.9(15) . . . . ?
 C9 C01J C01F C24 -175.8(11) . . . . ?
 C9 C01J C01D C01I 175.3(12) . . . . ?
 N017 C10 C1 C01G 0.0 . . . . ?
 C10 N017 C4 C018 0.0 . . . . ?
 C10 C1 C01G C017 -178.8(18) . . . . ?
 C10 C1 C01G C018 0.0 . . . . ?
 C1 C01G C018 C4 0.0 . . . . ?
 C01G C017 C9 C01J 178.2(16) . . . . ?
 C01G C018 C4 N017 0.0 . . . . ?
 C4 N017 C10 C1 0.0 . . . . ?

_platon_squeeze_details            ?
_platon_squeeze_special_details
;
A solvent mask was calculated and 26 electrons were 
found in a volume of 81Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[H2O], 1[H2O] per Asymmetric Unit 
which account for 20 electrons 
per unit cell.
;
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
 1 0.325 0.114 0.845 41 13 '1 H2O'
 2 0.674 -0.114 0.155 40 13 '1 H2O'

_platon_squeeze_void_probe_radius  1.20
_olex2_submission_special_instructions  'No special instructions were received'
