# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnOH_130K
_database_code_depnum_ccdc_archive 'CCDC 1582466'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2017-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 O16 Zn2, 2(C6 H14 N2), 6(H2 O)'
_chemical_formula_sum            'C20 H40 N4 O22 Zn2'
_chemical_formula_weight         819.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H40 N4 O22 Zn2'
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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.390(3)
_cell_length_b                   16.663(5)
_cell_length_c                   9.814(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.31(3)
_cell_angle_gamma                90
_cell_volume                     1535.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5889
_cell_measurement_temperature    129.98(11)
_cell_measurement_theta_max      28.9020
_cell_measurement_theta_min      3.0320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.663
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0594
0 1 -5 0.1727
0 2 -1 0.1119
-1 -1 0 0.0984
-1 1 0 0.0827
-1 5 -3 0.1212
0 -5 -2 0.1196
0 1 0 0.0739
0 -1 5 0.0918
1 1 0 0.0721
0 -1 0 0.0594

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.133
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9992 -0.9991 0.0021 0.0855 -0.0100 -0.0094
0.0079 1.0011 -4.9966 0.0087 -0.0234 0.3628
0.0001 2.0033 -0.9997 -0.0431 -0.0667 0.0787
-0.9998 -0.9999 -0.0001 -0.0360 0.0789 0.0025
-0.9992 0.9991 -0.0021 -0.0855 0.0100 0.0094
-0.9935 4.9982 -3.0033 -0.1646 -0.1211 0.2387
0.0016 -4.9971 -1.9935 0.1374 0.1765 0.1266
0.0003 0.9995 -0.0010 -0.0248 -0.0344 0.0034
-0.0079 -1.0011 4.9966 -0.0087 0.0234 -0.3628
0.9998 0.9999 0.0001 0.0360 -0.0789 -0.0025
-0.0003 -0.9995 0.0010 0.0248 0.0344 -0.0034

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11938
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.996
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.076
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      129.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_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    -64.00  43.00   1.00    9.17    --   12.31 -57.00  90.00  107
  2  ω    -69.00  47.00   1.00    9.17    --   12.31 -77.00  30.00  116
  3  ω    -25.00  30.00   1.00    9.17    --  -13.41 -99.00 -90.00   55
  4  ω     35.00  76.00   1.00    9.17    --   12.31 178.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0607970000
_diffrn_orient_matrix_UB_12      -0.0248240000
_diffrn_orient_matrix_UB_13      -0.0066258000
_diffrn_orient_matrix_UB_21      -0.0444481000
_diffrn_orient_matrix_UB_22      -0.0344264000
_diffrn_orient_matrix_UB_23      -0.0022771000
_diffrn_orient_matrix_UB_31      -0.0058956000
_diffrn_orient_matrix_UB_32      0.0033603000
_diffrn_orient_matrix_UB_33      -0.0719505000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4779
_reflns_number_total             5297
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.501(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5297
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.038
_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)+(0.0220P)²+0.8160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0643
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.499(18)
 0.501(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O9A(H9AC,H9AD), O10A(H10E,H10F), O11A(H11A,H11B), O9B(H9BC,H9BD), O10B(H10G,
 H10H), O11B(H11C,H11D), O7B(O8B,O3B,O4B,C2B,C3B,O1B,O6B,C1B,O2B,O5B,C4B)
3.b Ternary CH refined with riding coordinates:
 N1A(H1A), N2A(H2A), N1B(H1B), N2B(H2B)
3.c Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,
 H9AB), C10A(H10A,H10B), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB),
 C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10C,H10D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Zn1A Zn 0.34887(7) 0.54625(3) 0.99485(6) 0.01395(18) Uani 1 1 d . . . . .
N1A N 0.1355(5) 0.8285(4) 0.9690(5) 0.0167(13) Uani 1 1 d . . . . .
H1A H 0.2231 0.8603 0.9669 0.020 Uiso 1 1 calc R . . . .
N2A N -0.0866(5) 0.7475(4) 0.9768(5) 0.0155(12) Uani 1 1 d . . . . .
H2A H -0.1742 0.7157 0.9803 0.019 Uiso 1 1 calc R . . . .
C5A C 0.0256(7) 0.6999(5) 0.9047(6) 0.0211(17) Uani 1 1 d . . . . .
H5AA H -0.0126 0.6791 0.8191 0.025 Uiso 1 1 calc R . . . .
H5AB H 0.0569 0.6550 0.9608 0.025 Uiso 1 1 calc R . . . .
C6A C 0.1502(6) 0.7566(4) 0.8790(6) 0.0162(14) Uani 1 1 d . . . . .
H6AA H 0.2397 0.7296 0.8991 0.019 Uiso 1 1 calc R . . . .
H6AB H 0.1493 0.7730 0.7841 0.019 Uiso 1 1 calc R . . . .
C7A C 0.0135(7) 0.8784(5) 0.9210(7) 0.0246(17) Uani 1 1 d . . . . .
H7AA H 0.0356 0.9038 0.8351 0.029 Uiso 1 1 calc R . . . .
H7AB H -0.0055 0.9201 0.9871 0.029 Uiso 1 1 calc R . . . .
C8A C -0.1172(7) 0.8243(5) 0.9026(7) 0.0228(18) Uani 1 1 d . . . . .
H8AA H -0.2004 0.8502 0.9395 0.027 Uiso 1 1 calc R . . . .
H8AB H -0.1354 0.8137 0.8066 0.027 Uiso 1 1 calc R . . . .
C9A C 0.1125(8) 0.7999(5) 1.1108(6) 0.0258(17) Uani 1 1 d . . . . .
H9AA H 0.1243 0.8440 1.1744 0.031 Uiso 1 1 calc R . . . .
H9AB H 0.1817 0.7587 1.1347 0.031 Uiso 1 1 calc R . . . .
C10A C -0.0365(7) 0.7662(5) 1.1188(6) 0.0216(15) Uani 1 1 d . . . . .
H10A H -0.0361 0.7179 1.1740 0.026 Uiso 1 1 calc R . . . .
H10B H -0.0992 0.8051 1.1599 0.026 Uiso 1 1 calc R . . . .
O9A O 0.6969(5) 0.4179(3) 1.2348(5) 0.0310(13) Uani 1 1 d . . . . .
H9AC H 0.6086 0.4202 1.2132 0.046 Uiso 1 1 d G . . . .
H9AD H 0.7261 0.4644 1.2583 0.046 Uiso 1 1 d G . . . .
O10A O 0.4102(5) 0.8586(3) 1.0588(5) 0.0266(12) Uani 1 1 d . . . . .
H10E H 0.4527 0.9036 1.0575 0.040 Uiso 1 1 d G . . . .
H10F H 0.4707 0.8210 1.0508 0.040 Uiso 1 1 d G . . . .
O11A O 0.9459(6) 0.4973(4) 0.8337(5) 0.0363(13) Uani 1 1 d . . . . .
H11A H 0.9431 0.4999 0.7471 0.054 Uiso 1 1 d G . . . .
H11B H 0.8939 0.5340 0.8661 0.054 Uiso 1 1 d G . . . .
O2A O 0.2958(3) 0.4425(2) 0.8884(3) 0.0140(10) Uani 1 1 d . . . . .
O5A O 0.2215(3) 0.4048(2) 0.6799(3) 0.0144(10) Uani 1 1 d . . . . .
C4A C 0.2552(5) 0.4570(3) 0.7677(5) 0.0131(13) Uani 1 1 d . . . . .
O6A O 0.0937(4) 0.5278(2) 1.3222(3) 0.0163(11) Uani 1 1 d . . . . .
O1A O 0.1719(4) 0.5593(2) 1.1159(3) 0.0187(11) Uani 1 1 d . . . . .
C1A C 0.1831(5) 0.5260(3) 1.2306(5) 0.0145(15) Uani 1 1 d . . . . .
O3A O 0.5641(4) 0.5353(2) 0.9444(3) 0.0156(10) Uani 1 1 d . . . . .
O4A O 0.4223(4) 0.6594(2) 1.0563(4) 0.0174(10) Uani 1 1 d . . . . .
O8A O 0.7679(4) 0.6042(2) 0.9680(4) 0.0252(10) Uani 1 1 d . . . . .
O7A O 0.6172(4) 0.7355(3) 1.0381(5) 0.0280(11) Uani 1 1 d . . . . .
C2A C 0.6357(6) 0.5968(4) 0.9767(5) 0.0168(13) Uani 1 1 d . . . . .
C3A C 0.5511(5) 0.6707(3) 1.0275(5) 0.0178(15) Uani 1 1 d . . . . .
Zn1B Zn 0.15390(7) 0.45514(3) 0.49322(6) 0.01380(18) Uani 1 1 d . . . . .
N1B N 0.3724(6) 0.1759(4) 0.5108(5) 0.0157(12) Uani 1 1 d . . . . .
H1B H 0.2852 0.1441 0.4989 0.019 Uiso 1 1 calc R . . . .
N2B N 0.5943(5) 0.2560(4) 0.5391(5) 0.0162(12) Uani 1 1 d . . . . .
H2B H 0.6813 0.2880 0.5507 0.019 Uiso 1 1 calc R . . . .
C5B C 0.4730(6) 0.3013(4) 0.5976(6) 0.0162(16) Uani 1 1 d . . . . .
H5BA H 0.4515 0.3481 0.5422 0.019 Uiso 1 1 calc R . . . .
H5BB H 0.4978 0.3191 0.6891 0.019 Uiso 1 1 calc R . . . .
C6B C 0.3432(7) 0.2457(5) 0.6005(6) 0.0218(16) Uani 1 1 d . . . . .
H6BA H 0.3274 0.2276 0.6929 0.026 Uiso 1 1 calc R . . . .
H6BB H 0.2588 0.2739 0.5680 0.026 Uiso 1 1 calc R . . . .
C7B C 0.4882(6) 0.1238(4) 0.5747(6) 0.0163(15) Uani 1 1 d . . . . .
H7BA H 0.5174 0.0829 0.5109 0.020 Uiso 1 1 calc R . . . .
H7BB H 0.4533 0.0975 0.6556 0.020 Uiso 1 1 calc R . . . .
C8B C 0.6139(7) 0.1786(5) 0.6122(6) 0.0177(16) Uani 1 1 d . . . . .
H8BA H 0.6179 0.1877 0.7098 0.021 Uiso 1 1 calc R . . . .
H8BB H 0.7025 0.1536 0.5860 0.021 Uiso 1 1 calc R . . . .
C9B C 0.4191(7) 0.2046(5) 0.3745(6) 0.0239(16) Uani 1 1 d . . . . .
H9BA H 0.3527 0.2445 0.3390 0.029 Uiso 1 1 calc R . . . .
H9BB H 0.4212 0.1601 0.3109 0.029 Uiso 1 1 calc R . . . .
C10B C 0.5678(7) 0.2413(4) 0.3906(6) 0.0194(14) Uani 1 1 d . . . . .
H10C H 0.6388 0.2049 0.3558 0.023 Uiso 1 1 calc R . . . .
H10D H 0.5728 0.2914 0.3404 0.023 Uiso 1 1 calc R . . . .
O9B O -0.1855(5) 0.5790(4) 0.2624(5) 0.0294(13) Uani 1 1 d . . . . .
H9BC H -0.1878 0.5849 0.1764 0.044 Uiso 1 1 d G . . . .
H9BD H -0.1028 0.5636 0.2885 0.044 Uiso 1 1 d G . . . .
O10B O 0.1066(5) 0.1377(3) 0.4261(5) 0.0252(11) Uani 1 1 d . . . . .
H10G H 0.0895 0.0885 0.4427 0.038 Uiso 1 1 d G . . . .
H10H H 0.0353 0.1661 0.4476 0.038 Uiso 1 1 d G . . . .
O11B O -0.4199(6) 0.5076(4) 0.6631(4) 0.0372(14) Uani 1 1 d . . . . .
H11C H -0.3586 0.4764 0.6285 0.056 Uiso 1 1 d G . . . .
H11D H -0.4034 0.5115 0.7484 0.056 Uiso 1 1 d G . . . .
O7B O -0.0969(2) 0.25737(11) 0.4799(2) 0.0280(12) Uani 1 1 d . . . . .
O8B O -0.24176(16) 0.38224(14) 0.5892(2) 0.0228(9) Uani 1 1 d G . . . .
O3B O -0.05817(13) 0.46217(10) 0.54977(16) 0.0161(10) Uani 1 1 d G . . . .
O4B O 0.07834(17) 0.34269(10) 0.42867(16) 0.0165(10) Uani 1 1 d G . . . .
C2B C -0.12245(14) 0.39551(11) 0.54501(17) 0.0144(13) Uani 1 1 d G . . . .
C3B C -0.04034(18) 0.32503(10) 0.47824(17) 0.0163(15) Uani 1 1 d G . . . .
O1B O 0.33058(15) 0.44037(13) 0.37299(16) 0.0149(11) Uani 1 1 d G . . . .
O6B O 0.4136(2) 0.47739(18) 0.16995(19) 0.0166(12) Uani 1 1 d G . . . .
C1B C 0.32044(19) 0.47605(14) 0.26240(16) 0.0135(15) Uani 1 1 d G . . . .
O2B O 0.21475(17) 0.55879(11) 0.59897(17) 0.0163(10) Uani 1 1 d G . . . .
O5B O 0.2839(2) 0.59793(16) 0.8091(2) 0.0159(11) Uani 1 1 d G . . . .
C4B C 0.24979(19) 0.54597(13) 0.72169(17) 0.0127(12) Uani 1 1 d G . . . .


_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
Zn1A O2A 2.075(4) . ?
Zn1A O1A 2.077(3) . ?
Zn1A O3A 2.099(3) . ?
Zn1A O4A 2.092(4) . ?
Zn1A O6B 2.143(3) 1_556 ?
Zn1A O5B 2.095(3) . ?
N1A H1A 0.9800 . ?
N1A C6A 1.497(8) . ?
N1A C7A 1.483(9) . ?
N1A C9A 1.492(8) . ?
N2A H2A 0.9800 . ?
N2A C5A 1.508(8) . ?
N2A C8A 1.496(9) . ?
N2A C10A 1.494(7) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.529(9) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.530(10) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.511(9) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
O9A H9AC 0.8521 . ?
O9A H9AD 0.8526 . ?
O10A H10E 0.8506 . ?
O10A H10F 0.8513 . ?
O11A H11A 0.8506 . ?
O11A H11B 0.8494 . ?
O2A C4A 1.259(5) . ?
O5A C4A 1.260(6) . ?
O5A Zn1B 2.100(4) . ?
C4A C4B 1.550(5) . ?
O6A C1A 1.245(5) . ?
O6A Zn1B 2.135(4) 1_556 ?
O1A C1A 1.257(6) . ?
C1A C1B 1.560(7) 1_556 ?
O3A C2A 1.262(6) . ?
O4A C3A 1.262(6) . ?
O8A C2A 1.252(6) . ?
O7A C3A 1.248(6) . ?
C2A C3A 1.555(8) . ?
Zn1B O6A 2.135(4) 1_554 ?
Zn1B O3B 2.0827(15) . ?
Zn1B O4B 2.0965(19) . ?
Zn1B O1B 2.0724(15) . ?
Zn1B O2B 2.0879(18) . ?
N1B H1B 0.9800 . ?
N1B C6B 1.488(9) . ?
N1B C7B 1.516(8) . ?
N1B C9B 1.496(7) . ?
N2B H2B 0.9800 . ?
N2B C5B 1.491(7) . ?
N2B C8B 1.486(9) . ?
N2B C10B 1.493(7) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6B 1.531(9) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.531(9) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.529(9) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
O9B H9BC 0.8490 . ?
O9B H9BD 0.8513 . ?
O10B H10G 0.8519 . ?
O10B H10H 0.8504 . ?
O11B H11C 0.8517 . ?
O11B H11D 0.8498 . ?
O7B C3B 1.2463 . ?
O8B C2B 1.2306 . ?
O3B C2B 1.2645 . ?
O4B C3B 1.2609 . ?
C2B C3B 1.5576 . ?
O1B C1B 1.2393 . ?
O6B Zn1A 2.143(3) 1_554 ?
O6B C1B 1.2751 . ?
C1B C1A 1.560(5) 1_554 ?
O2B C4B 1.2595 . ?
O5B C4B 1.2549 . ?

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
O2A Zn1A O1A 100.92(14) . . ?
O2A Zn1A O3A 91.74(13) . . ?
O2A Zn1A O4A 165.92(13) . . ?
O2A Zn1A O6B 91.05(16) . 1_556 ?
O2A Zn1A O5B 80.92(10) . . ?
O1A Zn1A O3A 158.65(14) . . ?
O1A Zn1A O4A 90.20(14) . . ?
O1A Zn1A O6B 79.25(16) . 1_556 ?
O1A Zn1A O5B 103.52(12) . . ?
O3A Zn1A O6B 83.43(15) . 1_556 ?
O4A Zn1A O3A 80.41(13) . . ?
O4A Zn1A O6B 99.56(15) . 1_556 ?
O4A Zn1A O5B 88.15(12) . . ?
O5B Zn1A O3A 95.35(11) . . ?
O5B Zn1A O6B 171.85(16) . 1_556 ?
C6A N1A H1A 109.4 . . ?
C7A N1A H1A 109.4 . . ?
C7A N1A C6A 110.0(5) . . ?
C7A N1A C9A 110.4(5) . . ?
C9A N1A H1A 109.4 . . ?
C9A N1A C6A 108.2(6) . . ?
C5A N2A H2A 109.1 . . ?
C8A N2A H2A 109.1 . . ?
C8A N2A C5A 110.5(5) . . ?
C10A N2A H2A 109.1 . . ?
C10A N2A C5A 109.8(5) . . ?
C10A N2A C8A 109.2(6) . . ?
N2A C5A H5AA 110.2 . . ?
N2A C5A H5AB 110.2 . . ?
N2A C5A C6A 107.3(6) . . ?
H5AA C5A H5AB 108.5 . . ?
C6A C5A H5AA 110.2 . . ?
C6A C5A H5AB 110.2 . . ?
N1A C6A C5A 108.4(4) . . ?
N1A C6A H6AA 110.0 . . ?
N1A C6A H6AB 110.0 . . ?
C5A C6A H6AA 110.0 . . ?
C5A C6A H6AB 110.0 . . ?
H6AA C6A H6AB 108.4 . . ?
N1A C7A H7AA 110.0 . . ?
N1A C7A H7AB 110.0 . . ?
N1A C7A C8A 108.6(6) . . ?
H7AA C7A H7AB 108.4 . . ?
C8A C7A H7AA 110.0 . . ?
C8A C7A H7AB 110.0 . . ?
N2A C8A C7A 107.6(6) . . ?
N2A C8A H8AA 110.2 . . ?
N2A C8A H8AB 110.2 . . ?
C7A C8A H8AA 110.2 . . ?
C7A C8A H8AB 110.2 . . ?
H8AA C8A H8AB 108.5 . . ?
N1A C9A H9AA 109.9 . . ?
N1A C9A H9AB 109.9 . . ?
N1A C9A C10A 108.7(5) . . ?
H9AA C9A H9AB 108.3 . . ?
C10A C9A H9AA 109.9 . . ?
C10A C9A H9AB 109.9 . . ?
N2A C10A C9A 107.5(5) . . ?
N2A C10A H10A 110.2 . . ?
N2A C10A H10B 110.2 . . ?
C9A C10A H10A 110.2 . . ?
C9A C10A H10B 110.2 . . ?
H10A C10A H10B 108.5 . . ?
H9AC O9A H9AD 109.3 . . ?
H10E O10A H10F 109.5 . . ?
H11A O11A H11B 109.4 . . ?
C4A O2A Zn1A 112.2(3) . . ?
C4A O5A Zn1B 112.8(3) . . ?
O2A C4A O5A 125.2(5) . . ?
O2A C4A C4B 117.7(4) . . ?
O5A C4A C4B 117.1(4) . . ?
C1A O6A Zn1B 112.6(3) . 1_556 ?
C1A O1A Zn1A 114.4(3) . . ?
O6A C1A O1A 126.3(4) . . ?
O6A C1A C1B 115.9(4) . 1_556 ?
O1A C1A C1B 117.8(4) . 1_556 ?
C2A O3A Zn1A 112.4(3) . . ?
C3A O4A Zn1A 112.4(3) . . ?
O3A C2A C3A 116.8(4) . . ?
O8A C2A O3A 125.9(5) . . ?
O8A C2A C3A 117.3(5) . . ?
O4A C3A C2A 116.9(4) . . ?
O7A C3A O4A 126.0(5) . . ?
O7A C3A C2A 117.1(4) . . ?
O5A Zn1B O6A 168.99(15) . 1_554 ?
O3B Zn1B O5A 93.54(10) . . ?
O3B Zn1B O6A 86.56(10) . 1_554 ?
O3B Zn1B O4B 79.15(6) . . ?
O3B Zn1B O2B 94.21(6) . . ?
O4B Zn1B O5A 90.00(11) . . ?
O4B Zn1B O6A 100.81(11) . 1_554 ?
O1B Zn1B O5A 102.68(11) . . ?
O1B Zn1B O6A 79.68(10) . 1_554 ?
O1B Zn1B O3B 160.25(8) . . ?
O1B Zn1B O4B 89.52(6) . . ?
O1B Zn1B O2B 99.65(7) . . ?
O2B Zn1B O5A 79.80(10) . . ?
O2B Zn1B O6A 89.21(12) . 1_554 ?
O2B Zn1B O4B 167.53(7) . . ?
C6B N1B H1B 109.2 . . ?
C6B N1B C7B 110.0(5) . . ?
C6B N1B C9B 109.9(5) . . ?
C7B N1B H1B 109.2 . . ?
C9B N1B H1B 109.2 . . ?
C9B N1B C7B 109.4(5) . . ?
C5B N2B H2B 108.8 . . ?
C5B N2B C10B 110.3(5) . . ?
C8B N2B H2B 108.8 . . ?
C8B N2B C5B 109.9(5) . . ?
C8B N2B C10B 110.2(5) . . ?
C10B N2B H2B 108.8 . . ?
N2B C5B H5BA 110.0 . . ?
N2B C5B H5BB 110.0 . . ?
N2B C5B C6B 108.5(5) . . ?
H5BA C5B H5BB 108.4 . . ?
C6B C5B H5BA 110.0 . . ?
C6B C5B H5BB 110.0 . . ?
N1B C6B C5B 107.7(5) . . ?
N1B C6B H6BA 110.2 . . ?
N1B C6B H6BB 110.2 . . ?
C5B C6B H6BA 110.2 . . ?
C5B C6B H6BB 110.2 . . ?
H6BA C6B H6BB 108.5 . . ?
N1B C7B H7BA 110.2 . . ?
N1B C7B H7BB 110.2 . . ?
N1B C7B C8B 107.5(6) . . ?
H7BA C7B H7BB 108.5 . . ?
C8B C7B H7BA 110.2 . . ?
C8B C7B H7BB 110.2 . . ?
N2B C8B C7B 108.4(5) . . ?
N2B C8B H8BA 110.0 . . ?
N2B C8B H8BB 110.0 . . ?
C7B C8B H8BA 110.0 . . ?
C7B C8B H8BB 110.0 . . ?
H8BA C8B H8BB 108.4 . . ?
N1B C9B H9BA 109.9 . . ?
N1B C9B H9BB 109.9 . . ?
N1B C9B C10B 108.7(5) . . ?
H9BA C9B H9BB 108.3 . . ?
C10B C9B H9BA 109.9 . . ?
C10B C9B H9BB 109.9 . . ?
N2B C10B C9B 107.3(5) . . ?
N2B C10B H10C 110.2 . . ?
N2B C10B H10D 110.2 . . ?
C9B C10B H10C 110.2 . . ?
C9B C10B H10D 110.2 . . ?
H10C C10B H10D 108.5 . . ?
H9BC O9B H9BD 109.7 . . ?
H10G O10B H10H 109.6 . . ?
H11C O11B H11D 109.3 . . ?
C2B O3B Zn1B 113.53(5) . . ?
C3B O4B Zn1B 112.8 . . ?
O8B C2B O3B 125.6 . . ?
O8B C2B C3B 118.4 . . ?
O3B C2B C3B 115.9 . . ?
O7B C3B O4B 126.6 . . ?
O7B C3B C2B 117.5 . . ?
O4B C3B C2B 115.9 . . ?
C1B O1B Zn1B 113.3 . . ?
C1B O6B Zn1A 113.15(8) . 1_554 ?
O1B C1B C1A 118.54(17) . 1_554 ?
O1B C1B O6B 126.3 . . ?
O6B C1B C1A 115.20(17) . 1_554 ?
C4B O2B Zn1B 113.4 . . ?
C4B O5B Zn1A 112.08(9) . . ?
O2B C4B C4A 116.53(17) . . ?
O5B C4B C4A 117.05(17) . . ?
O5B C4B O2B 126.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O9A 0.98 2.34 2.973(7) 121.7 2_657
N1A H1A O10A 0.98 1.96 2.753(7) 136.7 .
N2A H2A O8A 0.98 1.94 2.752(7) 138.6 1_455
N2A H2A O7A 0.98 2.08 2.866(7) 136.1 1_455
C6A H6AA O5B 0.97 2.40 3.012(7) 120.3 .
C7A H7AB O11A 0.97 2.24 3.135(10) 152.9 2_657
O9A H9AC O6B 0.85 2.10 2.896(7) 155.6 1_556
O9A H9AD O9B 0.85 2.08 2.913(5) 164.8 1_656
O10A H10E O3A 0.85 2.20 2.955(7) 147.8 2_657
O10A H10F O7A 0.85 1.99 2.836(7) 177.5 .
O11A H11A O3B 0.85 2.04 2.846(6) 159.0 1_655
O11A H11B O8A 0.85 1.96 2.794(6) 169.3 .
N1B H1B O10B 0.98 1.81 2.689(7) 147.3 .
N2B H2B O7B 0.98 2.27 2.971(5) 127.6 1_655
N2B H2B O8B 0.98 1.77 2.646(7) 147.6 1_655
C6B H6BB O5A 0.97 2.47 2.998(8) 113.9 .
C7B H7BA O11B 0.97 2.29 3.090(9) 138.7 2_546
O9B H9BC O8A 0.85 2.10 2.942(6) 169.8 1_454
O9B H9BD O6A 0.85 1.96 2.806(6) 172.1 1_554
O10B H10G O3B 0.85 2.13 2.970(6) 170.4 2_546
O10B H10H O7B 0.85 1.99 2.820(6) 163.9 .
O11B H11C O8B 0.85 1.96 2.782(6) 162.5 .
O11B H11D O3A 0.85 1.99 2.806(6) 159.4 1_455

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
Zn1A O2A C4A O5A 177.4(3) . . . . ?
Zn1A O2A C4A C4B -0.8(4) . . . . ?
Zn1A O1A C1A O6A 177.4(4) . . . . ?
Zn1A O1A C1A C1B -3.7(5) . . . 1_556 ?
Zn1A O3A C2A O8A 174.2(4) . . . . ?
Zn1A O3A C2A C3A -7.9(6) . . . . ?
Zn1A O4A C3A O7A 171.4(5) . . . . ?
Zn1A O4A C3A C2A -9.9(5) . . . . ?
Zn1A O6B C1B C1A -1.6(2) 1_554 . . 1_554 ?
Zn1A O6B C1B O1B 179.50(10) 1_554 . . . ?
Zn1A O5B C4B C4A 2.68(18) . . . . ?
Zn1A O5B C4B O2B -175.51(8) . . . . ?
N1A C7A C8A N2A 16.2(7) . . . . ?
N1A C9A C10A N2A 19.4(8) . . . . ?
N2A C5A C6A N1A 16.8(7) . . . . ?
C5A N2A C8A C7A -69.9(6) . . . . ?
C5A N2A C10A C9A 49.0(7) . . . . ?
C6A N1A C7A C8A 50.6(6) . . . . ?
C6A N1A C9A C10A -72.6(7) . . . . ?
C7A N1A C6A C5A -70.5(6) . . . . ?
C7A N1A C9A C10A 47.8(8) . . . . ?
C8A N2A C5A C6A 50.1(7) . . . . ?
C8A N2A C10A C9A -72.3(7) . . . . ?
C9A N1A C6A C5A 50.2(6) . . . . ?
C9A N1A C7A C8A -68.8(7) . . . . ?
C10A N2A C5A C6A -70.4(6) . . . . ?
C10A N2A C8A C7A 51.0(6) . . . . ?
O2A C4A C4B O2B 177.0(3) . . . . ?
O2A C4A C4B O5B -1.3(4) . . . . ?
O5A C4A C4B O2B -1.4(4) . . . . ?
O5A C4A C4B O5B -179.8(3) . . . . ?
O3A C2A C3A O4A 12.6(7) . . . . ?
O3A C2A C3A O7A -168.5(5) . . . . ?
O8A C2A C3A O4A -169.3(5) . . . . ?
O8A C2A C3A O7A 9.6(7) . . . . ?
Zn1B O5A C4A O2A 178.2(3) . . . . ?
Zn1B O5A C4A C4B -3.5(4) . . . . ?
Zn1B O6A C1A O1A 175.8(4) 1_556 . . . ?
Zn1B O6A C1A C1B -3.0(5) 1_556 . . 1_556 ?
Zn1B O3B C2B O8B 170.5 . . . . ?
Zn1B O3B C2B C3B -8.9 . . . . ?
Zn1B O4B C3B O7B -165.0 . . . . ?
Zn1B O4B C3B C2B 14.4 . . . . ?
Zn1B O1B C1B C1A 0.8(2) . . . 1_554 ?
Zn1B O1B C1B O6B 179.60(5) . . . . ?
Zn1B O2B C4B C4A 5.46(18) . . . . ?
Zn1B O2B C4B O5B -176.3 . . . . ?
N1B C7B C8B N2B -15.6(6) . . . . ?
N1B C9B C10B N2B -15.7(8) . . . . ?
N2B C5B C6B N1B -15.3(7) . . . . ?
C5B N2B C8B C7B 69.9(6) . . . . ?
C5B N2B C10B C9B -50.9(7) . . . . ?
C6B N1B C7B C8B -51.4(6) . . . . ?
C6B N1B C9B C10B 70.1(7) . . . . ?
C7B N1B C6B C5B 69.5(6) . . . . ?
C7B N1B C9B C10B -50.8(7) . . . . ?
C8B N2B C5B C6B -51.7(6) . . . . ?
C8B N2B C10B C9B 70.6(7) . . . . ?
C9B N1B C6B C5B -51.0(7) . . . . ?
C9B N1B C7B C8B 69.4(6) . . . . ?
C10B N2B C5B C6B 69.9(6) . . . . ?
C10B N2B C8B C7B -51.8(6) . . . . ?
O8B C2B C3B O7B -3.9 . . . . ?
O8B C2B C3B O4B 176.7 . . . . ?
O3B C2B C3B O7B 175.5 . . . . ?
O3B C2B C3B O4B -4.0 . . . . ?

_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 1.049
_oxdiff_exptl_absorpt_empirical_full_min 0.955
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.499(18)
2 0.501(18)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnOH_210K
_database_code_depnum_ccdc_archive 'CCDC 1582476'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2017-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 O8 Zn, 3(H2 O), C6 H14 N2'
_chemical_formula_sum            'C10 H20 N2 O11 Zn'
_chemical_formula_weight         409.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H20 N2 O11 Zn'
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.408(3)
_cell_length_b                   16.763(5)
_cell_length_c                   9.794(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.44(3)
_cell_angle_gamma                90
_cell_volume                     1544.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5038
_cell_measurement_temperature    210.01(11)
_cell_measurement_theta_max      28.3950
_cell_measurement_theta_min      2.4600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.0594
-1 1 0 0.0721
0 2 1 0.1119
0 -1 0 0.0594
1 1 0 0.0827
1 5 3 0.1212
1 -1 0 0.0984
0 1 0 0.0739
0 1 5 0.1727
0 -1 -5 0.0918
0 -5 2 0.1196

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.133
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0010 -1.0038 -0.0043 0.0855 -0.0100 -0.0094
-1.0011 1.0073 -0.0007 0.0360 -0.0789 -0.0025
-0.0033 2.0122 0.9996 -0.0431 -0.0667 0.0787
0.0001 -1.0055 -0.0018 0.0248 0.0344 -0.0034
1.0010 1.0038 0.0043 -0.0855 0.0100 0.0094
0.9852 5.0175 3.0037 -0.1646 -0.1211 0.2387
1.0011 -1.0073 0.0007 -0.0360 0.0789 0.0025
-0.0001 1.0055 0.0018 -0.0248 -0.0344 0.0034
-0.0260 0.9915 4.9888 0.0087 -0.0234 0.3628
0.0260 -0.9915 -4.9888 -0.0087 0.0234 -0.3628
-0.0102 -5.0332 1.9858 0.1374 0.1765 0.1266

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11708
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.997
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.409
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      210.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_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    -64.00  43.00   1.00    9.17    --   12.31 -57.00  90.00  107
  2  ω    -69.00  47.00   1.00    9.17    --   12.31 -77.00  30.00  116
  3  ω    -25.00  30.00   1.00    9.17    --  -13.41 -99.00 -90.00   55
  4  ω     35.00  76.00   1.00    9.17    --   12.31 178.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0607429000
_diffrn_orient_matrix_UB_12      -0.0246663000
_diffrn_orient_matrix_UB_13      0.0063360000
_diffrn_orient_matrix_UB_21      0.0443290000
_diffrn_orient_matrix_UB_22      -0.0342346000
_diffrn_orient_matrix_UB_23      0.0023380000
_diffrn_orient_matrix_UB_31      0.0057883000
_diffrn_orient_matrix_UB_32      0.0032789000
_diffrn_orient_matrix_UB_33      0.0721078000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2515
_reflns_number_total             3033
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.086
_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     202
_refine_ls_number_reflns         3033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.049
_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)+(0.0300P)²+1.6400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0793
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O9(H9C,H9D), O10(H10C,H10D), O11(H11A,H11B,N1,N2,C5,C6,C7,C8,C9,C10)
2.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.09847(3) 0.45397(2) 0.25123(3) 0.02051(11) Uani 1 1 d . . . . .
O1 O -0.07855(19) 0.44056(11) 0.37176(18) 0.0255(4) Uani 1 1 d . . . . .
O2 O 0.0426(2) 0.55741(11) 0.14428(18) 0.0235(4) Uani 1 1 d . . . . .
O3 O 0.31130(19) 0.46223(11) 0.19827(19) 0.0248(4) Uani 1 1 d . . . . .
O4 O 0.17195(19) 0.34127(11) 0.31345(19) 0.0258(4) Uani 1 1 d . . . . .
O5 O -0.03065(19) 0.59586(10) -0.06438(18) 0.0229(4) Uani 1 1 d . . . . .
O6 O -0.16026(19) 0.47573(12) 0.57535(18) 0.0257(4) Uani 1 1 d . . . . .
C1 C -0.0690(3) 0.47550(15) 0.4843(3) 0.0195(6) Uani 1 1 d . . . . .
C2 C 0.3787(3) 0.39816(17) 0.2154(3) 0.0268(6) Uani 1 1 d . . . . .
C3 C 0.2957(3) 0.32624(16) 0.2740(3) 0.0246(6) Uani 1 1 d . . . . .
C4 C 0.0035(3) 0.54415(15) 0.0230(3) 0.0189(6) Uani 1 1 d . . . . .
O7 O 0.3563(2) 0.26086(13) 0.2778(3) 0.0440(6) Uani 1 1 d . . . . .
O8 O 0.5044(2) 0.38742(14) 0.1878(3) 0.0620(8) Uani 1 1 d . . . . .
O9 O 0.4408(3) 0.58154(17) 0.4876(3) 0.0518(6) Uani 1 1 d . . . . .
H9C H 0.3566 0.5741 0.4564 0.078 Uiso 1 1 d G . . . .
H9D H 0.4525 0.5568 0.5631 0.078 Uiso 1 1 d G . . . .
O10 O 0.1531(2) 0.13911(14) 0.3150(3) 0.0429(6) Uani 1 1 d . . . . .
H10C H 0.2192 0.1724 0.3015 0.064 Uiso 1 1 d G . . . .
H10D H 0.1850 0.0920 0.3061 0.064 Uiso 1 1 d G . . . .
O11 O 0.67936(17) 0.50302(13) 0.0847(2) 0.0550(7) Uani 1 1 d . . . . .
H11A H 0.6660 0.5095 -0.0011 0.083 Uiso 1 1 d G . . . .
H11B H 0.6119 0.4752 0.1160 0.083 Uiso 1 1 d G . . . .
N1 N -0.11827(10) 0.17434(6) 0.23114(14) 0.0267(5) Uani 1 1 d G . . . .
H1 H -0.0300 0.1422 0.2360 0.032 Uiso 1 1 calc R . . . .
N2 N -0.33851(10) 0.25432(7) 0.21940(14) 0.0254(5) Uani 1 1 d G . . . .
H2 H -0.4266 0.2866 0.2149 0.030 Uiso 1 1 calc R . . . .
C5 C -0.22319(10) 0.29885(6) 0.15232(14) 0.0292(7) Uani 1 1 d G . . . .
H5A H -0.1981 0.3464 0.2059 0.035 Uiso 1 1 calc R . . . .
H5B H -0.2551 0.3160 0.0609 0.035 Uiso 1 1 calc R . . . .
C6 C -0.09519(10) 0.24475(6) 0.14219(10) 0.0296(7) Uani 1 1 d G . . . .
H6A H -0.0838 0.2276 0.0474 0.036 Uiso 1 1 calc R . . . .
H6B H -0.0089 0.2732 0.1721 0.036 Uiso 1 1 calc R . . . .
C7 C -0.23540(12) 0.12462(6) 0.17151(16) 0.0294(7) Uani 1 1 d G . . . .
H7A H -0.2578 0.0810 0.2339 0.035 Uiso 1 1 calc R . . . .
H7B H -0.2063 0.1015 0.0847 0.035 Uiso 1 1 calc R . . . .
C8 C -0.36467(11) 0.17710(8) 0.14857(12) 0.0298(7) Uani 1 1 d G . . . .
H8A H -0.3812 0.1861 0.0506 0.036 Uiso 1 1 calc R . . . .
H8B H -0.4490 0.1511 0.1850 0.036 Uiso 1 1 calc R . . . .
C9 C -0.15351(12) 0.20074(9) 0.37060(11) 0.0397(8) Uani 1 1 d G . . . .
H9A H -0.0826 0.2393 0.4043 0.048 Uiso 1 1 calc R . . . .
H9B H -0.1531 0.1549 0.4328 0.048 Uiso 1 1 calc R . . . .
C10 C -0.29893(13) 0.23875(9) 0.36531(12) 0.0365(7) Uani 1 1 d G . . . .
H10A H -0.3686 0.2030 0.4060 0.044 Uiso 1 1 calc R . . . .
H10B H -0.2974 0.2889 0.4168 0.044 Uiso 1 1 calc R . . . .


_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 O1 2.0776(19) . ?
Zn1 O2 2.0863(19) . ?
Zn1 O3 2.0855(19) . ?
Zn1 O4 2.097(2) . ?
Zn1 O5 2.0964(19) 3_565 ?
Zn1 O6 2.1359(19) 3_566 ?
O1 C1 1.249(3) . ?
O2 C4 1.254(3) . ?
O3 C2 1.256(3) . ?
O4 C3 1.261(3) . ?
O5 Zn1 2.0964(19) 3_565 ?
O5 C4 1.254(3) . ?
O6 Zn1 2.1359(19) 3_566 ?
O6 C1 1.253(3) . ?
C1 C1 1.561(5) 3_566 ?
C2 C3 1.554(4) . ?
C2 O8 1.233(3) . ?
C3 O7 1.236(3) . ?
C4 C4 1.548(5) 3_565 ?
O9 H9C 0.8510 . ?
O9 H9D 0.8517 . ?
O10 H10C 0.8492 . ?
O10 H10D 0.8503 . ?
O11 H11A 0.8532 . ?
O11 H11B 0.8509 . ?
N1 H1 0.9900 . ?
N1 C6 1.4862 . ?
N1 C7 1.4892 . ?
N1 C9 1.4813 . ?
N2 H2 0.9900 . ?
N2 C5 1.4838 . ?
N2 C8 1.4862 . ?
N2 C10 1.4907 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.5128 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.5132 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C10 1.5089 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?

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
O1 Zn1 O2 100.36(8) . . ?
O1 Zn1 O3 159.52(8) . . ?
O1 Zn1 O4 90.03(7) . . ?
O1 Zn1 O5 102.84(7) . 3_565 ?
O1 Zn1 O6 79.27(7) . 3_566 ?
O2 Zn1 O4 166.35(7) . . ?
O2 Zn1 O5 79.96(7) . 3_565 ?
O2 Zn1 O6 90.04(7) . 3_566 ?
O3 Zn1 O2 92.93(7) . . ?
O3 Zn1 O4 79.66(7) . . ?
O3 Zn1 O5 94.73(8) . 3_565 ?
O3 Zn1 O6 85.26(7) . 3_566 ?
O4 Zn1 O6 100.65(8) . 3_566 ?
O5 Zn1 O4 89.17(7) 3_565 . ?
O5 Zn1 O6 169.99(7) 3_565 3_566 ?
C1 O1 Zn1 114.20(16) . . ?
C4 O2 Zn1 113.10(16) . . ?
C2 O3 Zn1 113.24(17) . . ?
C3 O4 Zn1 113.03(17) . . ?
C4 O5 Zn1 112.80(16) . 3_565 ?
C1 O6 Zn1 112.96(17) . 3_566 ?
O1 C1 O6 126.4(2) . . ?
O1 C1 C1 117.5(3) . 3_566 ?
O6 C1 C1 116.1(3) . 3_566 ?
O3 C2 C3 117.1(2) . . ?
O8 C2 O3 125.4(3) . . ?
O8 C2 C3 117.5(3) . . ?
O4 C3 C2 115.8(2) . . ?
O7 C3 O4 126.7(3) . . ?
O7 C3 C2 117.6(2) . . ?
O2 C4 O5 126.0(2) . . ?
O2 C4 C4 117.0(3) . 3_565 ?
O5 C4 C4 117.0(3) . 3_565 ?
H9C O9 H9D 109.8 . . ?
H10C O10 H10D 109.4 . . ?
H11A O11 H11B 109.4 . . ?
C6 N1 H1 109.0 . . ?
C6 N1 C7 109.4 . . ?
C7 N1 H1 109.0 . . ?
C9 N1 H1 109.0 . . ?
C9 N1 C6 110.0 . . ?
C9 N1 C7 110.4 . . ?
C5 N2 H2 109.1 . . ?
C5 N2 C8 110.2 . . ?
C5 N2 C10 110.2 . . ?
C8 N2 H2 109.1 . . ?
C8 N2 C10 109.2 . . ?
C10 N2 H2 109.1 . . ?
N2 C5 H5A 110.0 . . ?
N2 C5 H5B 110.0 . . ?
N2 C5 C6 108.6 . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
N1 C6 C5 108.0 . . ?
N1 C6 H6A 110.1 . . ?
N1 C6 H6B 110.1 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N1 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
N1 C7 C8 108.5 . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
N2 C8 C7 108.3 . . ?
N2 C8 H8A 110.0 . . ?
N2 C8 H8B 110.0 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N1 C9 H9A 110.0 . . ?
N1 C9 H9B 110.0 . . ?
N1 C9 C10 108.6 . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
N2 C10 C9 108.1 . . ?
N2 C10 H10A 110.1 . . ?
N2 C10 H10B 110.1 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9C O6 0.85 2.04 2.861(3) 160.7 3_566
O10 H10C O7 0.85 1.98 2.826(3) 172.6 .
O10 H10D O3 0.85 2.18 2.987(3) 159.5 2_545
O11 H11A O3 0.85 2.01 2.835(3) 164.1 3_665
O11 H11B O8 0.85 1.93 2.751(3) 162.2 .
N1 H1 O10 0.99 1.87 2.727(2) 142.8 .
N2 H2 O7 0.99 2.19 2.944(2) 131.7 1_455
N2 H2 O8 0.99 1.83 2.690(3) 143.6 1_455
C6 H6B O5 0.98 2.47 3.028(2) 116.0 3_565
C7 H7A O11 0.98 2.31 3.174(3) 146.3 2_545

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 O1 C1 O6 -179.1(2) . . . . ?
Zn1 O1 C1 C1 1.4(4) . . . 3_566 ?
Zn1 O2 C4 O5 -177.3(2) . . . . ?
Zn1 O2 C4 C4 2.8(3) . . . 3_565 ?
Zn1 O3 C2 C3 -1.1(3) . . . . ?
Zn1 O3 C2 O8 177.8(3) . . . . ?
Zn1 O4 C3 C2 11.9(3) . . . . ?
Zn1 O4 C3 O7 -168.3(3) . . . . ?
Zn1 O5 C4 O2 -177.2(2) 3_565 . . . ?
Zn1 O5 C4 C4 2.7(3) 3_565 . . 3_565 ?
Zn1 O6 C1 O1 -178.8(2) 3_566 . . . ?
Zn1 O6 C1 C1 0.8(3) 3_566 . . 3_566 ?
O3 C2 C3 O4 -7.6(4) . . . . ?
O3 C2 C3 O7 172.5(3) . . . . ?
O8 C2 C3 O4 173.4(3) . . . . ?
O8 C2 C3 O7 -6.4(4) . . . . ?
N1 C7 C8 N2 -11.6 . . . . ?
N1 C9 C10 N2 -13.9 . . . . ?
N2 C5 C6 N1 -13.2 . . . . ?
C5 N2 C8 C7 67.3 . . . . ?
C5 N2 C10 C9 -51.8 . . . . ?
C6 N1 C7 C8 -54.0 . . . . ?
C6 N1 C9 C10 69.0 . . . . ?
C7 N1 C6 C5 68.8 . . . . ?
C7 N1 C9 C10 -51.8 . . . . ?
C8 N2 C5 C6 -52.6 . . . . ?
C8 N2 C10 C9 69.5 . . . . ?
C9 N1 C6 C5 -52.6 . . . . ?
C9 N1 C7 C8 67.2 . . . . ?
C10 N2 C5 C6 68.1 . . . . ?
C10 N2 C8 C7 -53.9 . . . . ?

_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 1.053
_oxdiff_exptl_absorpt_empirical_full_min 0.948
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnOH_260K
_database_code_depnum_ccdc_archive 'CCDC 1582479'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 O8 Zn, C6 H14 N2, 3(H2 O)'
_chemical_formula_sum            'C10 H20 N2 O11 Zn'
_chemical_formula_weight         409.65

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.426(3)
_cell_length_b                   16.810(5)
_cell_length_c                   9.785(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.43(3)
_cell_angle_gamma                90
_cell_volume                     1550.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    4695
_cell_measurement_theta_min      2.4560
_cell_measurement_theta_max      28.1290

_exptl_crystal_description       'needle '
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.133
_exptl_absorpt_coefficient_mu    1.648
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_process_details   
;
Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      260(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            11758
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.409
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.997
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3043
_reflns_number_gt                2470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+0.7650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3043
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.09920(3) 0.45400(2) 0.25139(3) 0.02525(11) Uani 1 1 d . . . . .
O1 O -0.07790(18) 0.44081(11) 0.37154(17) 0.0312(4) Uani 1 1 d . . . . .
O2 O 0.04390(19) 0.55712(10) 0.14397(17) 0.0285(4) Uani 1 1 d . . . . .
O3 O 0.31146(18) 0.46175(10) 0.19793(18) 0.0301(4) Uani 1 1 d . . . . .
O4 O 0.17205(18) 0.34142(11) 0.31363(18) 0.0316(4) Uani 1 1 d . . . . .
O5 O -0.03017(18) 0.59559(10) -0.06409(17) 0.0281(4) Uani 1 1 d . . . . .
O6 O -0.16039(18) 0.47612(11) 0.57447(17) 0.0311(4) Uani 1 1 d . . . . .
C1 C -0.0689(2) 0.47562(15) 0.4842(2) 0.0235(5) Uani 1 1 d . . . . .
C2 C 0.3783(3) 0.39807(17) 0.2156(3) 0.0316(6) Uani 1 1 d . . . . .
C3 C 0.2956(3) 0.32646(16) 0.2741(3) 0.0306(6) Uani 1 1 d . . . . .
C4 C 0.0040(3) 0.54394(14) 0.0230(2) 0.0223(5) Uani 1 1 d . . . . .
O7 O 0.3558(2) 0.26140(13) 0.2787(3) 0.0547(6) Uani 1 1 d . . . . .
O8 O 0.5037(2) 0.38704(13) 0.1874(3) 0.0670(8) Uani 1 1 d . . . . .
O9 O 0.4409(3) 0.58178(18) 0.4871(3) 0.0672(7) Uani 1 1 d G . . . .
H9C H 0.3589 0.5696 0.4546 0.101 Uiso 1 1 d G U . . .
H9D H 0.4457 0.5706 0.5720 0.101 Uiso 1 1 d G U . . .
O10 O 0.1525(2) 0.13912(14) 0.3149(3) 0.0541(6) Uani 1 1 d G . . . .
H10C H 0.2176 0.1730 0.3009 0.081 Uiso 1 1 d G U . . .
H10D H 0.1855 0.0923 0.3054 0.081 Uiso 1 1 d G U . . .
O11 O 0.67876(16) 0.50314(13) 0.0853(2) 0.0671(7) Uani 1 1 d G . . . .
H11A H 0.6653 0.5096 -0.0005 0.101 Uiso 1 1 d G U . . .
H11B H 0.6113 0.4754 0.1167 0.101 Uiso 1 1 d G U . . .
N1 N -0.11875(10) 0.17454(5) 0.23270(13) 0.0319(5) Uani 1 1 d G . . . .
H1 H -0.0315 0.1428 0.2375 0.038 Uiso 1 1 calc R U . . .
N2 N -0.33902(9) 0.25452(6) 0.22091(14) 0.0300(5) Uani 1 1 d G . . . .
H2 H -0.4261 0.2864 0.2165 0.036 Uiso 1 1 calc R U . . .
C5 C -0.22374(10) 0.29900(6) 0.15371(13) 0.0353(7) Uani 1 1 d G . . . .
H5A H -0.1990 0.3460 0.2068 0.042 Uiso 1 1 calc R U . . .
H5B H -0.2552 0.3159 0.0631 0.042 Uiso 1 1 calc R U . . .
C6 C -0.09572(10) 0.24490(6) 0.14364(9) 0.0372(7) Uani 1 1 d G . . . .
H6A H -0.0844 0.2280 0.0497 0.045 Uiso 1 1 calc R U . . .
H6B H -0.0105 0.2730 0.1733 0.045 Uiso 1 1 calc R U . . .
C7 C -0.23593(11) 0.12480(6) 0.17321(15) 0.0353(7) Uani 1 1 d G . . . .
H7A H -0.2580 0.0818 0.2352 0.042 Uiso 1 1 calc R U . . .
H7B H -0.2073 0.1019 0.0872 0.042 Uiso 1 1 calc R U . . .
C8 C -0.36521(10) 0.17726(8) 0.15023(12) 0.0374(7) Uani 1 1 d G . . . .
H8A H -0.3817 0.1861 0.0532 0.045 Uiso 1 1 calc R U . . .
H8B H -0.4485 0.1517 0.1866 0.045 Uiso 1 1 calc R U . . .
C9 C -0.15395(12) 0.20103(9) 0.37212(10) 0.0470(8) Uani 1 1 d G . . . .
H9A H -0.0839 0.2391 0.4054 0.056 Uiso 1 1 calc R U . . .
H9B H -0.1535 0.1559 0.4339 0.056 Uiso 1 1 calc R U . . .
C10 C -0.29938(12) 0.23903(8) 0.36684(12) 0.0442(8) Uani 1 1 d G . . . .
H10A H -0.3682 0.2038 0.4072 0.053 Uiso 1 1 calc R U . . .
H10B H -0.2979 0.2885 0.4178 0.053 Uiso 1 1 calc R U . . .


_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 O1 2.0775(18) . ?
Zn1 O3 2.0847(18) . ?
Zn1 O2 2.0866(18) . ?
Zn1 O4 2.0983(19) . ?
Zn1 O5 2.1019(18) 3_565 ?
Zn1 O6 2.1370(18) 3_566 ?
O1 C1 1.249(3) . ?
O2 C4 1.253(3) . ?
O3 C2 1.252(3) . ?
O4 C3 1.262(3) . ?
O5 C4 1.253(3) . ?
O5 Zn1 2.1019(18) 3_565 ?
O6 C1 1.250(3) . ?
O6 Zn1 2.1370(18) 3_566 ?
C1 C1 1.560(5) 3_566 ?
C2 O8 1.234(3) . ?
C2 C3 1.551(4) . ?
C3 O7 1.233(3) . ?
C4 C4 1.545(5) 3_565 ?
O9 H9C 0.8532 . ?
O9 H9D 0.8521 . ?
O10 H10C 0.8511 . ?
O10 H10D 0.8525 . ?
O11 H11A 0.8527 . ?
O11 H11B 0.8524 . ?
N1 C9 1.4806 . ?
N1 C6 1.4883 . ?
N1 C7 1.4919 . ?
N1 H1 0.9800 . ?
N2 C5 1.4859 . ?
N2 C8 1.4891 . ?
N2 C10 1.4899 . ?
N2 H2 0.9800 . ?
C5 C6 1.5162 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.5164 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.5121 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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
O1 Zn1 O3 159.79(7) . . ?
O1 Zn1 O2 100.34(7) . . ?
O3 Zn1 O2 92.92(7) . . ?
O1 Zn1 O4 90.07(7) . . ?
O3 Zn1 O4 79.63(7) . . ?
O2 Zn1 O4 166.23(7) . . ?
O1 Zn1 O5 102.44(7) . 3_565 ?
O3 Zn1 O5 94.83(7) . 3_565 ?
O2 Zn1 O5 79.76(7) . 3_565 ?
O4 Zn1 O5 89.27(7) . 3_565 ?
O1 Zn1 O6 79.17(7) . 3_566 ?
O3 Zn1 O6 85.65(7) . 3_566 ?
O2 Zn1 O6 90.24(7) . 3_566 ?
O4 Zn1 O6 100.63(8) . 3_566 ?
O5 Zn1 O6 170.00(7) 3_565 3_566 ?
C1 O1 Zn1 114.30(15) . . ?
C4 O2 Zn1 113.23(15) . . ?
C2 O3 Zn1 113.25(16) . . ?
C3 O4 Zn1 112.87(16) . . ?
C4 O5 Zn1 112.75(15) . 3_565 ?
C1 O6 Zn1 112.95(16) . 3_566 ?
O1 C1 O6 126.4(2) . . ?
O1 C1 C1 117.3(3) . 3_566 ?
O6 C1 C1 116.2(3) . 3_566 ?
O8 C2 O3 125.4(2) . . ?
O8 C2 C3 117.3(2) . . ?
O3 C2 C3 117.3(2) . . ?
O7 C3 O4 126.4(3) . . ?
O7 C3 C2 117.8(2) . . ?
O4 C3 C2 115.8(2) . . ?
O5 C4 O2 125.9(2) . . ?
O5 C4 C4 117.1(3) . 3_565 ?
O2 C4 C4 117.1(3) . 3_565 ?
H9C O9 H9D 109.7 . . ?
H10C O10 H10D 109.4 . . ?
H11A O11 H11B 109.3 . . ?
C9 N1 C6 109.9 . . ?
C9 N1 C7 110.3 . . ?
C6 N1 C7 109.5 . . ?
C9 N1 H1 109.0 . . ?
C6 N1 H1 109.0 . . ?
C7 N1 H1 109.0 . . ?
C5 N2 C8 110.4 . . ?
C5 N2 C10 110.1 . . ?
C8 N2 C10 109.1 . . ?
C5 N2 H2 109.1 . . ?
C8 N2 H2 109.1 . . ?
C10 N2 H2 109.1 . . ?
N2 C5 C6 108.6 . . ?
N2 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
N2 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
N1 C6 C5 108.1 . . ?
N1 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
N1 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N1 C7 C8 108.4 . . ?
N1 C7 H7A 110.0 . . ?
C8 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
N2 C8 C7 108.4 . . ?
N2 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
N2 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N1 C9 C10 108.6 . . ?
N1 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
N1 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.3 . . ?
N2 C10 C9 108.2 . . ?
N2 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
N2 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?

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 O1 C1 O6 -179.4(2) . . . . ?
Zn1 O1 C1 C1 1.4(3) . . . 3_566 ?
Zn1 O6 C1 O1 -178.8(2) 3_566 . . . ?
Zn1 O6 C1 C1 0.4(3) 3_566 . . 3_566 ?
Zn1 O3 C2 O8 177.5(3) . . . . ?
Zn1 O3 C2 C3 -0.7(3) . . . . ?
Zn1 O4 C3 O7 -168.8(2) . . . . ?
Zn1 O4 C3 C2 11.9(3) . . . . ?
O8 C2 C3 O7 -5.7(4) . . . . ?
O3 C2 C3 O7 172.7(3) . . . . ?
O8 C2 C3 O4 173.7(3) . . . . ?
O3 C2 C3 O4 -7.9(4) . . . . ?
Zn1 O5 C4 O2 -177.39(19) 3_565 . . . ?
Zn1 O5 C4 C4 2.6(3) 3_565 . . 3_565 ?
Zn1 O2 C4 O5 -177.39(19) . . . . ?
Zn1 O2 C4 C4 2.6(3) . . . 3_565 ?
C8 N2 C5 C6 -52.5 . . . . ?
C10 N2 C5 C6 68.0 . . . . ?
C9 N1 C6 C5 -52.6 . . . . ?
C7 N1 C6 C5 68.7 . . . . ?
N2 C5 C6 N1 -13.2 . . . . ?
C9 N1 C7 C8 67.1 . . . . ?
C6 N1 C7 C8 -53.9 . . . . ?
C5 N2 C8 C7 67.2 . . . . ?
C10 N2 C8 C7 -53.9 . . . . ?
N1 C7 C8 N2 -11.5 . . . . ?
C6 N1 C9 C10 69.0 . . . . ?
C7 N1 C9 C10 -51.8 . . . . ?
C5 N2 C10 C9 -51.8 . . . . ?
C8 N2 C10 C9 69.5 . . . . ?
N1 C9 C10 N2 -14.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O10 0.98 1.88 2.727(2) 143.5 .
N2 H2 O7 0.98 2.20 2.947(2) 132.2 1_455
N2 H2 O8 0.98 1.84 2.692(2) 143.9 1_455
O9 H9C O6 0.85 2.04 2.867(3) 164.4 3_566
O10 H10D O3 0.85 2.19 3.004(3) 158.4 2_545
O10 H10C O7 0.85 1.99 2.839(3) 173.4 .
O11 H11A O3 0.85 2.01 2.837(3) 163.8 3_665
O11 H11B O8 0.85 1.94 2.759(2) 162.0 .
C6 H6B O5 0.97 2.49 3.041(2) 116.0 3_565
C7 H7A O11 0.97 2.31 3.161(3) 146.4 2_545

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.081

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnOH_190K
_database_code_depnum_ccdc_archive 'CCDC 1582475'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2017-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 O16 Zn2, 2(C6 H14 N2), 6(H2 O)'
_chemical_formula_sum            'C20 H40 N4 O22 Zn2'
_chemical_formula_weight         819.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H40 N4 O22 Zn2'
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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.404(3)
_cell_length_b                   16.733(5)
_cell_length_c                   9.803(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.38(3)
_cell_angle_gamma                90
_cell_volume                     1542.1(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5292
_cell_measurement_temperature    190.00(10)
_cell_measurement_theta_max      28.4220
_cell_measurement_theta_min      2.9590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0594
1 1 0 0.0721
0 2 -1 0.1119
0 -1 0 0.0594
-1 1 0 0.0827
-1 5 -3 0.1212
-1 -1 0 0.0984
0 1 0 0.0739
0 1 -5 0.1727
0 -1 5 0.0918
0 -5 -2 0.1196

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.133
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0006 -1.0021 0.0042 0.0855 -0.0100 -0.0094
1.0008 1.0054 0.0009 0.0360 -0.0789 -0.0025
0.0025 2.0089 -1.0002 -0.0431 -0.0667 0.0787
-0.0001 -1.0038 0.0016 0.0248 0.0344 -0.0034
-1.0006 1.0021 -0.0042 -0.0855 0.0100 0.0094
-0.9873 5.0096 -3.0055 -0.1646 -0.1211 0.2387
-1.0008 -1.0054 -0.0009 -0.0360 0.0789 0.0025
0.0001 1.0038 -0.0016 -0.0248 -0.0344 0.0034
0.0216 0.9912 -4.9928 0.0087 -0.0234 0.3628
-0.0216 -0.9912 4.9928 -0.0087 0.0234 -0.3628
0.0081 -5.0238 -1.9882 0.1374 0.1765 0.1266

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.994
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         2.078
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      190.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_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    -64.00  43.00   1.00    9.17    --   12.31 -57.00  90.00  107
  2  ω    -69.00  47.00   1.00    9.17    --   12.31 -77.00  30.00  116
  3  ω    -25.00  30.00   1.00    9.17    --  -13.41 -99.00 -90.00   55
  4  ω     35.00  76.00   1.00    9.17    --   12.31 178.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0607616000
_diffrn_orient_matrix_UB_12      -0.0247127000
_diffrn_orient_matrix_UB_13      -0.0063923000
_diffrn_orient_matrix_UB_21      -0.0443488000
_diffrn_orient_matrix_UB_22      -0.0342917000
_diffrn_orient_matrix_UB_23      -0.0023056000
_diffrn_orient_matrix_UB_31      -0.0057896000
_diffrn_orient_matrix_UB_32      0.0032956000
_diffrn_orient_matrix_UB_33      -0.0720416000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4528
_reflns_number_total             5315
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5315
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.060
_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)+(0.0250P)²+0.6780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0703
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(2)
 0.49(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O9A(H9AC,H9AD), O10A(H10E,H10F), O11A(H11A,H11B), O9B(H9BC,H9BD), O10B(H10G,
 H10H), O11B(H11C,H11D), O7B(O8B,O3B,O4B,C2B,C3B,O1B,O6B,C1B,O2B,O5B,C4B)
3.b Ternary CH refined with riding coordinates:
 N1A(H1A), N2A(H2A), N1B(H1B), N2B(H2B)
3.c Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,
 H9AB), C10A(H10A,H10B), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB),
 C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10C,H10D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Zn1A Zn 0.34897(9) 0.54641(4) 0.99752(7) 0.0187(3) Uani 1 1 d . . . . .
N1A N 0.1336(7) 0.8286(6) 0.9728(6) 0.0212(18) Uani 1 1 d . . . . .
H1A H 0.2210 0.8606 0.9728 0.025 Uiso 1 1 calc R . . . .
N2A N -0.0871(7) 0.7477(5) 0.9752(6) 0.0238(18) Uani 1 1 d . . . . .
H2A H -0.1749 0.7163 0.9765 0.029 Uiso 1 1 calc R . . . .
C5A C 0.0255(10) 0.6999(7) 0.9036(8) 0.028(2) Uani 1 1 d . . . . .
H5AA H -0.0109 0.6806 0.8162 0.034 Uiso 1 1 calc R . . . .
H5AB H 0.0548 0.6544 0.9588 0.034 Uiso 1 1 calc R . . . .
C6A C 0.1514(9) 0.7570(6) 0.8836(8) 0.022(2) Uani 1 1 d . . . . .
H6AA H 0.2399 0.7301 0.9073 0.027 Uiso 1 1 calc R . . . .
H6AB H 0.1546 0.7734 0.7888 0.027 Uiso 1 1 calc R . . . .
C7A C 0.0143(9) 0.8775(7) 0.9211(8) 0.029(2) Uani 1 1 d . . . . .
H7AA H 0.0392 0.9024 0.8356 0.035 Uiso 1 1 calc R . . . .
H7AB H -0.0066 0.9193 0.9861 0.035 Uiso 1 1 calc R . . . .
C8A C -0.1160(10) 0.8240(7) 0.8992(9) 0.025(2) Uani 1 1 d . . . . .
H8AA H -0.2001 0.8499 0.9338 0.031 Uiso 1 1 calc R . . . .
H8AB H -0.1316 0.8132 0.8028 0.031 Uiso 1 1 calc R . . . .
C9A C 0.1074(11) 0.8005(7) 1.1141(9) 0.035(2) Uani 1 1 d . . . . .
H9AA H 0.1161 0.8447 1.1776 0.042 Uiso 1 1 calc R . . . .
H9AB H 0.1769 0.7601 1.1404 0.042 Uiso 1 1 calc R . . . .
C10A C -0.0414(10) 0.7656(7) 1.1182(8) 0.032(2) Uani 1 1 d . . . . .
H10A H -0.0411 0.7171 1.1724 0.039 Uiso 1 1 calc R . . . .
H10B H -0.1060 0.8035 1.1585 0.039 Uiso 1 1 calc R . . . .
O9A O 0.6932(7) 0.4184(5) 1.2376(7) 0.047(2) Uani 1 1 d . . . . .
H9AC H 0.6046 0.4259 1.2218 0.071 Uiso 1 1 d G . . . .
H9AD H 0.7316 0.4624 1.2636 0.071 Uiso 1 1 d G . . . .
O10A O 0.4089(7) 0.8603(5) 1.0598(8) 0.0390(19) Uani 1 1 d . . . . .
H10E H 0.4457 0.9069 1.0639 0.058 Uiso 1 1 d G . . . .
H10F H 0.4723 0.8253 1.0784 0.058 Uiso 1 1 d G . . . .
O11A O 0.9414(8) 0.4969(5) 0.8340(7) 0.0470(19) Uani 1 1 d . . . . .
H11A H 0.9409 0.4929 0.7476 0.070 Uiso 1 1 d G . . . .
H11B H 0.8765 0.5294 0.8573 0.070 Uiso 1 1 d G . . . .
O2A O 0.2965(4) 0.4429(3) 0.8897(4) 0.0193(13) Uani 1 1 d . . . . .
O5A O 0.2200(4) 0.4047(3) 0.6822(4) 0.0207(15) Uani 1 1 d . . . . .
C4A C 0.2536(5) 0.4565(4) 0.7689(5) 0.0175(18) Uani 1 1 d . . . . .
O6A O 0.0937(4) 0.5264(3) 1.3230(4) 0.0205(16) Uani 1 1 d . . . . .
O1A O 0.1722(4) 0.5592(3) 1.1179(4) 0.0242(16) Uani 1 1 d . . . . .
C1A C 0.1836(6) 0.5251(3) 1.2329(5) 0.018(2) Uani 1 1 d . . . . .
O3A O 0.5629(4) 0.5369(3) 0.9448(4) 0.0227(15) Uani 1 1 d . . . . .
O4A O 0.4210(4) 0.6597(3) 1.0569(4) 0.0197(13) Uani 1 1 d . . . . .
O8A O 0.7643(5) 0.6068(3) 0.9612(6) 0.0379(13) Uani 1 1 d . . . . .
O7A O 0.6139(5) 0.7359(3) 1.0342(6) 0.0382(15) Uani 1 1 d . . . . .
C2A C 0.6337(7) 0.5984(4) 0.9749(6) 0.0232(19) Uani 1 1 d . . . . .
C3A C 0.5481(6) 0.6718(4) 1.0252(6) 0.023(2) Uani 1 1 d . . . . .
Zn1B Zn 0.15251(9) 0.45478(4) 0.49532(7) 0.0191(3) Uani 1 1 d . . . . .
N1B N 0.3696(7) 0.1768(6) 0.5120(6) 0.0236(18) Uani 1 1 d . . . . .
H1B H 0.2822 0.1453 0.5025 0.028 Uiso 1 1 calc R . . . .
N2B N 0.5925(7) 0.2559(5) 0.5350(6) 0.0206(17) Uani 1 1 d . . . . .
H2B H 0.6796 0.2877 0.5443 0.025 Uiso 1 1 calc R . . . .
C5B C 0.4732(9) 0.3002(6) 0.5963(8) 0.024(2) Uani 1 1 d . . . . .
H5BA H 0.4502 0.3468 0.5414 0.029 Uiso 1 1 calc R . . . .
H5BB H 0.5007 0.3181 0.6873 0.029 Uiso 1 1 calc R . . . .
C6B C 0.3436(9) 0.2460(7) 0.6035(9) 0.030(2) Uani 1 1 d . . . . .
H6BA H 0.3309 0.2278 0.6964 0.036 Uiso 1 1 calc R . . . .
H6BB H 0.2586 0.2745 0.5737 0.036 Uiso 1 1 calc R . . . .
C7B C 0.4877(9) 0.1241(6) 0.5732(8) 0.023(2) Uani 1 1 d . . . . .
H7BA H 0.4557 0.0983 0.6556 0.028 Uiso 1 1 calc R . . . .
H7BB H 0.5141 0.0831 0.5086 0.028 Uiso 1 1 calc R . . . .
C8B C 0.6139(11) 0.1784(7) 0.6056(10) 0.030(3) Uani 1 1 d . . . . .
H8BA H 0.6224 0.1869 0.7033 0.036 Uiso 1 1 calc R . . . .
H8BB H 0.7009 0.1535 0.5755 0.036 Uiso 1 1 calc R . . . .
C9B C 0.4117(11) 0.2051(7) 0.3746(8) 0.034(3) Uani 1 1 d . . . . .
H9BA H 0.3447 0.2449 0.3408 0.041 Uiso 1 1 calc R . . . .
H9BB H 0.4117 0.1607 0.3109 0.041 Uiso 1 1 calc R . . . .
C10B C 0.5602(10) 0.2412(7) 0.3874(8) 0.030(2) Uani 1 1 d . . . . .
H10C H 0.6296 0.2047 0.3504 0.036 Uiso 1 1 calc R . . . .
H10D H 0.5640 0.2910 0.3370 0.036 Uiso 1 1 calc R . . . .
O9B O -0.1882(7) 0.5810(5) 0.2634(7) 0.045(2) Uani 1 1 d . . . . .
H9BC H -0.1953 0.5814 0.1770 0.068 Uiso 1 1 d G . . . .
H9BD H -0.1041 0.5673 0.2880 0.068 Uiso 1 1 d G . . . .
O10B O 0.1040(7) 0.1390(5) 0.4293(7) 0.0362(18) Uani 1 1 d . . . . .
H10G H 0.0813 0.0903 0.4440 0.054 Uiso 1 1 d G . . . .
H10H H 0.0441 0.1699 0.4664 0.054 Uiso 1 1 d G . . . .
O11B O -0.4227(8) 0.5059(6) 0.6641(6) 0.052(2) Uani 1 1 d . . . . .
H11C H -0.3656 0.4751 0.6228 0.078 Uiso 1 1 d G . . . .
H11D H -0.3990 0.5079 0.7482 0.078 Uiso 1 1 d G . . . .
O7B O -0.0996(3) 0.25777(16) 0.4777(3) 0.0398(17) Uani 1 1 d . . . . .
O8B O -0.2445(2) 0.3827(2) 0.5867(3) 0.0376(15) Uani 1 1 d G . . . .
O3B O -0.06003(18) 0.46237(15) 0.5489(2) 0.0217(15) Uani 1 1 d G . . . .
O4B O 0.0765(2) 0.34284(14) 0.4281(2) 0.0249(15) Uani 1 1 d G . . . .
C2B C -0.1247(2) 0.39585(16) 0.5434(2) 0.0197(18) Uani 1 1 d G . . . .
C3B C -0.0426(2) 0.32533(15) 0.4768(2) 0.022(2) Uani 1 1 d G . . . .
O1B O 0.3299(2) 0.44006(18) 0.3746(2) 0.0220(16) Uani 1 1 d G . . . .
O6B O 0.4147(3) 0.4772(2) 0.1724(2) 0.0247(17) Uani 1 1 d G . . . .
C1B C 0.3208(3) 0.4759(2) 0.2642(2) 0.017(2) Uani 1 1 d G . . . .
O2B O 0.2132(2) 0.55834(15) 0.6004(2) 0.0207(14) Uani 1 1 d G . . . .
O5B O 0.2810(3) 0.5969(2) 0.8112(3) 0.0196(15) Uani 1 1 d G . . . .
C4B C 0.2472(2) 0.54522(18) 0.7233(2) 0.0169(18) Uani 1 1 d G . . . .


_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
Zn1A O2A 2.082(4) . ?
Zn1A O1A 2.073(4) . ?
Zn1A O3A 2.095(4) . ?
Zn1A O4A 2.091(4) . ?
Zn1A O6B 2.147(4) 1_556 ?
Zn1A O5B 2.099(4) . ?
N1A H1A 0.9800 . ?
N1A C6A 1.495(11) . ?
N1A C7A 1.468(12) . ?
N1A C9A 1.489(11) . ?
N2A H2A 0.9800 . ?
N2A C5A 1.513(10) . ?
N2A C8A 1.500(13) . ?
N2A C10A 1.486(10) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.538(12) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.528(14) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.517(14) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
O9A H9AC 0.8530 . ?
O9A H9AD 0.8551 . ?
O10A H10E 0.8540 . ?
O10A H10F 0.8526 . ?
O11A H11A 0.8497 . ?
O11A H11B 0.8519 . ?
O2A C4A 1.263(6) . ?
O5A C4A 1.249(6) . ?
O5A Zn1B 2.099(5) . ?
C4A C4B 1.551(5) . ?
O6A C1A 1.237(6) . ?
O6A Zn1B 2.132(5) 1_556 ?
O1A C1A 1.266(6) . ?
C1A C1B 1.554(9) 1_556 ?
O3A C2A 1.257(7) . ?
O4A C3A 1.259(6) . ?
O8A C2A 1.247(7) . ?
O7A C3A 1.239(7) . ?
C2A C3A 1.556(8) . ?
Zn1B O6A 2.132(5) 1_554 ?
Zn1B O3B 2.083(2) . ?
Zn1B O4B 2.105(3) . ?
Zn1B O1B 2.0826(19) . ?
Zn1B O2B 2.088(3) . ?
N1B H1B 0.9800 . ?
N1B C6B 1.488(12) . ?
N1B C7B 1.529(12) . ?
N1B C9B 1.490(10) . ?
N2B H2B 0.9800 . ?
N2B C5B 1.484(10) . ?
N2B C8B 1.481(14) . ?
N2B C10B 1.492(10) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6B 1.522(12) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.523(14) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.524(14) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
O9B H9BC 0.8478 . ?
O9B H9BD 0.8530 . ?
O10B H10G 0.8554 . ?
O10B H10H 0.8527 . ?
O11B H11C 0.8538 . ?
O11B H11D 0.8491 . ?
O7B C3B 1.2511 . ?
O8B C2B 1.2325 . ?
O3B C2B 1.2691 . ?
O4B C3B 1.2631 . ?
C2B C3B 1.5618 . ?
O1B C1B 1.2395 . ?
O6B Zn1A 2.147(4) 1_554 ?
O6B C1B 1.2759 . ?
C1B C1A 1.554(5) 1_554 ?
O2B C4B 1.2584 . ?
O5B C4B 1.2563 . ?

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
O2A Zn1A O3A 91.65(16) . . ?
O2A Zn1A O4A 165.15(16) . . ?
O2A Zn1A O6B 91.0(2) . 1_556 ?
O2A Zn1A O5B 80.19(12) . . ?
O1A Zn1A O2A 101.01(17) . . ?
O1A Zn1A O3A 159.46(17) . . ?
O1A Zn1A O4A 90.42(16) . . ?
O1A Zn1A O6B 79.7(2) . 1_556 ?
O1A Zn1A O5B 102.86(15) . . ?
O3A Zn1A O6B 84.06(19) . 1_556 ?
O3A Zn1A O5B 95.14(13) . . ?
O4A Zn1A O3A 80.26(15) . . ?
O4A Zn1A O6B 100.45(19) . 1_556 ?
O4A Zn1A O5B 88.11(14) . . ?
O5B Zn1A O6B 171.1(2) . 1_556 ?
C6A N1A H1A 109.3 . . ?
C7A N1A H1A 109.3 . . ?
C7A N1A C6A 109.8(7) . . ?
C7A N1A C9A 110.8(7) . . ?
C9A N1A H1A 109.3 . . ?
C9A N1A C6A 108.3(8) . . ?
C5A N2A H2A 108.7 . . ?
C8A N2A H2A 108.7 . . ?
C8A N2A C5A 109.9(7) . . ?
C10A N2A H2A 108.7 . . ?
C10A N2A C5A 110.7(7) . . ?
C10A N2A C8A 110.0(8) . . ?
N2A C5A H5AA 110.5 . . ?
N2A C5A H5AB 110.5 . . ?
N2A C5A C6A 106.2(8) . . ?
H5AA C5A H5AB 108.7 . . ?
C6A C5A H5AA 110.5 . . ?
C6A C5A H5AB 110.5 . . ?
N1A C6A C5A 109.1(6) . . ?
N1A C6A H6AA 109.9 . . ?
N1A C6A H6AB 109.9 . . ?
C5A C6A H6AA 109.9 . . ?
C5A C6A H6AB 109.9 . . ?
H6AA C6A H6AB 108.3 . . ?
N1A C7A H7AA 109.9 . . ?
N1A C7A H7AB 109.9 . . ?
N1A C7A C8A 109.1(9) . . ?
H7AA C7A H7AB 108.3 . . ?
C8A C7A H7AA 109.9 . . ?
C8A C7A H7AB 109.9 . . ?
N2A C8A C7A 107.0(7) . . ?
N2A C8A H8AA 110.3 . . ?
N2A C8A H8AB 110.3 . . ?
C7A C8A H8AA 110.3 . . ?
C7A C8A H8AB 110.3 . . ?
H8AA C8A H8AB 108.6 . . ?
N1A C9A H9AA 110.0 . . ?
N1A C9A H9AB 110.0 . . ?
N1A C9A C10A 108.6(7) . . ?
H9AA C9A H9AB 108.3 . . ?
C10A C9A H9AA 110.0 . . ?
C10A C9A H9AB 110.0 . . ?
N2A C10A C9A 107.4(6) . . ?
N2A C10A H10A 110.2 . . ?
N2A C10A H10B 110.2 . . ?
C9A C10A H10A 110.2 . . ?
C9A C10A H10B 110.2 . . ?
H10A C10A H10B 108.5 . . ?
H9AC O9A H9AD 109.3 . . ?
H10E O10A H10F 109.7 . . ?
H11A O11A H11B 109.2 . . ?
C4A O2A Zn1A 113.1(4) . . ?
C4A O5A Zn1B 112.5(3) . . ?
O2A C4A C4B 116.9(4) . . ?
O5A C4A O2A 125.6(5) . . ?
O5A C4A C4B 117.5(4) . . ?
C1A O6A Zn1B 112.8(3) . 1_556 ?
C1A O1A Zn1A 114.1(3) . . ?
O6A C1A O1A 125.7(5) . . ?
O6A C1A C1B 116.5(4) . 1_556 ?
O1A C1A C1B 117.8(4) . 1_556 ?
C2A O3A Zn1A 112.7(4) . . ?
C3A O4A Zn1A 112.4(4) . . ?
O3A C2A C3A 116.5(5) . . ?
O8A C2A O3A 125.8(6) . . ?
O8A C2A C3A 117.6(5) . . ?
O4A C3A C2A 116.9(5) . . ?
O7A C3A O4A 126.7(6) . . ?
O7A C3A C2A 116.4(5) . . ?
O5A Zn1B O6A 169.32(18) . 1_554 ?
O5A Zn1B O4B 90.64(13) . . ?
O3B Zn1B O5A 94.35(12) . . ?
O3B Zn1B O6A 86.19(12) . 1_554 ?
O3B Zn1B O4B 79.20(8) . . ?
O3B Zn1B O2B 94.44(9) . . ?
O4B Zn1B O6A 99.93(13) . 1_554 ?
O1B Zn1B O5A 102.67(13) . . ?
O1B Zn1B O6A 79.19(11) . 1_554 ?
O1B Zn1B O3B 159.57(11) . . ?
O1B Zn1B O4B 89.27(9) . . ?
O1B Zn1B O2B 99.52(9) . . ?
O2B Zn1B O5A 80.06(12) . . ?
O2B Zn1B O6A 89.26(15) . 1_554 ?
O2B Zn1B O4B 168.37(10) . . ?
C6B N1B H1B 109.0 . . ?
C6B N1B C7B 109.9(7) . . ?
C6B N1B C9B 110.4(8) . . ?
C7B N1B H1B 109.0 . . ?
C9B N1B H1B 109.0 . . ?
C9B N1B C7B 109.4(7) . . ?
C5B N2B H2B 109.2 . . ?
C5B N2B C10B 109.7(7) . . ?
C8B N2B H2B 109.2 . . ?
C8B N2B C5B 110.1(7) . . ?
C8B N2B C10B 109.3(8) . . ?
C10B N2B H2B 109.2 . . ?
N2B C5B H5BA 109.8 . . ?
N2B C5B H5BB 109.8 . . ?
N2B C5B C6B 109.6(8) . . ?
H5BA C5B H5BB 108.2 . . ?
C6B C5B H5BA 109.8 . . ?
C6B C5B H5BB 109.8 . . ?
N1B C6B C5B 107.0(6) . . ?
N1B C6B H6BA 110.3 . . ?
N1B C6B H6BB 110.3 . . ?
C5B C6B H6BA 110.3 . . ?
C5B C6B H6BB 110.3 . . ?
H6BA C6B H6BB 108.6 . . ?
N1B C7B H7BA 110.3 . . ?
N1B C7B H7BB 110.3 . . ?
H7BA C7B H7BB 108.6 . . ?
C8B C7B N1B 107.0(8) . . ?
C8B C7B H7BA 110.3 . . ?
C8B C7B H7BB 110.3 . . ?
N2B C8B C7B 109.2(7) . . ?
N2B C8B H8BA 109.8 . . ?
N2B C8B H8BB 109.8 . . ?
C7B C8B H8BA 109.8 . . ?
C7B C8B H8BB 109.8 . . ?
H8BA C8B H8BB 108.3 . . ?
N1B C9B H9BA 110.0 . . ?
N1B C9B H9BB 110.0 . . ?
N1B C9B C10B 108.3(7) . . ?
H9BA C9B H9BB 108.4 . . ?
C10B C9B H9BA 110.0 . . ?
C10B C9B H9BB 110.0 . . ?
N2B C10B C9B 108.1(6) . . ?
N2B C10B H10C 110.1 . . ?
N2B C10B H10D 110.1 . . ?
C9B C10B H10C 110.1 . . ?
C9B C10B H10D 110.1 . . ?
H10C C10B H10D 108.4 . . ?
H9BC O9B H9BD 109.5 . . ?
H10G O10B H10H 109.7 . . ?
H11C O11B H11D 109.3 . . ?
C2B O3B Zn1B 113.45(7) . . ?
C3B O4B Zn1B 112.7 . . ?
O8B C2B O3B 125.6 . . ?
O8B C2B C3B 118.3 . . ?
O3B C2B C3B 116.0 . . ?
O7B C3B O4B 126.6 . . ?
O7B C3B C2B 117.6 . . ?
O4B C3B C2B 115.8 . . ?
C1B O1B Zn1B 113.57(6) . . ?
C1B O6B Zn1A 112.43(11) . 1_554 ?
O1B C1B C1A 117.88(19) . 1_554 ?
O1B C1B O6B 126.2 . . ?
O6B C1B C1A 115.94(19) . 1_554 ?
C4B O2B Zn1B 112.81(6) . . ?
C4B O5B Zn1A 112.71(12) . . ?
O2B C4B C4A 116.7(2) . . ?
O5B C4B C4A 117.0(2) . . ?
O5B C4B O2B 126.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O9A 0.98 2.43 3.054(10) 120.8 2_657
N1A H1A O10A 0.98 1.94 2.758(9) 138.8 .
N2A H2A O8A 0.98 1.92 2.743(10) 139.4 1_455
N2A H2A O7A 0.98 2.10 2.892(8) 136.1 1_455
C6A H6AA O5B 0.97 2.45 3.035(10) 118.2 .
C7A H7AB O11A 0.97 2.26 3.144(13) 150.5 2_657
O9A H9AC O6B 0.85 2.03 2.857(9) 162.8 1_556
O9A H9AD O9B 0.86 2.12 2.948(6) 162.0 1_656
O10A H10E O3A 0.85 2.18 2.967(9) 153.6 2_657
O10A H10F O7A 0.85 2.06 2.853(10) 155.2 .
O11A H11A O3B 0.85 2.01 2.854(9) 169.7 1_655
O11A H11B O8A 0.85 1.97 2.794(9) 162.5 .
N1B H1B O10B 0.98 1.81 2.684(10) 146.7 .
N2B H2B O7B 0.98 2.25 2.963(7) 128.9 1_655
N2B H2B O8B 0.98 1.79 2.660(9) 146.5 1_655
C6B H6BB O5A 0.97 2.46 3.008(11) 115.8 .
C7B H7BB O11B 0.97 2.28 3.103(12) 141.9 2_546
O9B H9BC O8A 0.85 2.18 3.016(9) 167.8 1_454
O9B H9BD O6A 0.85 2.00 2.852(8) 172.4 1_554
O10B H10G O3B 0.86 2.15 2.992(9) 167.7 2_546
O10B H10H O7B 0.85 2.00 2.808(8) 157.4 .
O11B H11C O8B 0.85 1.96 2.774(8) 159.7 .
O11B H11D O3A 0.85 2.03 2.806(7) 152.0 1_455

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
Zn1A O2A C4A O5A 177.6(4) . . . . ?
Zn1A O2A C4A C4B -0.2(5) . . . . ?
Zn1A O1A C1A O6A 177.9(4) . . . . ?
Zn1A O1A C1A C1B -3.2(6) . . . 1_556 ?
Zn1A O3A C2A O8A 176.0(6) . . . . ?
Zn1A O3A C2A C3A -8.0(6) . . . . ?
Zn1A O4A C3A O7A 171.8(5) . . . . ?
Zn1A O4A C3A C2A -10.8(6) . . . . ?
Zn1A O6B C1B C1A -1.4(2) 1_554 . . 1_554 ?
Zn1A O6B C1B O1B 179.19(13) 1_554 . . . ?
Zn1A O5B C4B C4A 3.1(2) . . . . ?
Zn1A O5B C4B O2B -174.35(11) . . . . ?
N1A C7A C8A N2A 15.9(9) . . . . ?
N1A C9A C10A N2A 18.4(12) . . . . ?
N2A C5A C6A N1A 15.2(9) . . . . ?
C5A N2A C8A C7A -71.0(9) . . . . ?
C5A N2A C10A C9A 50.3(11) . . . . ?
C6A N1A C7A C8A 50.9(8) . . . . ?
C6A N1A C9A C10A -72.1(10) . . . . ?
C7A N1A C6A C5A -70.0(9) . . . . ?
C7A N1A C9A C10A 48.4(12) . . . . ?
C8A N2A C5A C6A 51.9(9) . . . . ?
C8A N2A C10A C9A -71.4(10) . . . . ?
C9A N1A C6A C5A 51.2(9) . . . . ?
C9A N1A C7A C8A -68.7(10) . . . . ?
C10A N2A C5A C6A -69.8(9) . . . . ?
C10A N2A C8A C7A 51.2(9) . . . . ?
O2A C4A C4B O2B 175.6(3) . . . . ?
O2A C4A C4B O5B -2.1(5) . . . . ?
O5A C4A C4B O2B -2.4(5) . . . . ?
O5A C4A C4B O5B 179.9(3) . . . . ?
O3A C2A C3A O4A 13.4(8) . . . . ?
O3A C2A C3A O7A -168.9(6) . . . . ?
O8A C2A C3A O4A -170.3(6) . . . . ?
O8A C2A C3A O7A 7.4(9) . . . . ?
Zn1B O5A C4A O2A 179.3(4) . . . . ?
Zn1B O5A C4A C4B -2.9(5) . . . . ?
Zn1B O6A C1A O1A 176.5(4) 1_556 . . . ?
Zn1B O6A C1A C1B -2.5(5) 1_556 . . 1_556 ?
Zn1B O3B C2B O8B 170.03(6) . . . . ?
Zn1B O3B C2B C3B -9.32(6) . . . . ?
Zn1B O4B C3B O7B -164.60(6) . . . . ?
Zn1B O4B C3B C2B 14.77(6) . . . . ?
Zn1B O1B C1B C1A 0.1(2) . . . 1_554 ?
Zn1B O1B C1B O6B 179.48(7) . . . . ?
Zn1B O2B C4B C4A 6.2(2) . . . . ?
Zn1B O2B C4B O5B -176.26(5) . . . . ?
N1B C7B C8B N2B -14.7(9) . . . . ?
N1B C9B C10B N2B -15.5(12) . . . . ?
N2B C5B C6B N1B -15.8(10) . . . . ?
C5B N2B C8B C7B 68.6(9) . . . . ?
C5B N2B C10B C9B -50.2(10) . . . . ?
C6B N1B C7B C8B -52.2(8) . . . . ?
C6B N1B C9B C10B 70.0(10) . . . . ?
C7B N1B C6B C5B 69.7(8) . . . . ?
C7B N1B C9B C10B -51.1(11) . . . . ?
C8B N2B C5B C6B -50.8(9) . . . . ?
C8B N2B C10B C9B 70.7(10) . . . . ?
C9B N1B C6B C5B -51.0(10) . . . . ?
C9B N1B C7B C8B 69.2(9) . . . . ?
C10B N2B C5B C6B 69.5(9) . . . . ?
C10B N2B C8B C7B -52.0(9) . . . . ?
O8B C2B C3B O7B -3.9 . . . . ?
O8B C2B C3B O4B 176.7 . . . . ?
O3B C2B C3B O7B 175.5 . . . . ?
O3B C2B C3B O4B -3.9 . . . . ?

_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 1.050
_oxdiff_exptl_absorpt_empirical_full_min 0.967
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(2)
2 0.49(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnOH_150K
_database_code_depnum_ccdc_archive 'CCDC 1582467'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2017-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 O16 Zn2, 2(C6 H14 N2), 6(H2 O)'
_chemical_formula_sum            'C20 H40 N4 O22 Zn2'
_chemical_formula_weight         819.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H40 N4 O22 Zn2'
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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.395(3)
_cell_length_b                   16.683(5)
_cell_length_c                   9.811(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.32(3)
_cell_angle_gamma                90
_cell_volume                     1537.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5737
_cell_measurement_temperature    149.99(11)
_cell_measurement_theta_max      28.8420
_cell_measurement_theta_min      2.4670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0594
1 1 0 0.0721
0 2 -1 0.1119
0 -1 0 0.0594
-1 1 0 0.0827
-1 5 -3 0.1212
-1 -1 0 0.0984
0 1 0 0.0739
0 1 -5 0.1727
0 -1 5 0.0918
0 -5 -2 0.1196

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.133
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9997 -0.9999 0.0029 0.0855 -0.0100 -0.0094
1.0002 1.0015 0.0004 0.0360 -0.0789 -0.0025
0.0008 2.0048 -1.0000 -0.0431 -0.0667 0.0787
-0.0002 -1.0007 0.0012 0.0248 0.0344 -0.0034
-0.9997 0.9999 -0.0029 -0.0855 0.0100 0.0094
-0.9918 5.0012 -3.0047 -0.1646 -0.1211 0.2387
-1.0002 -1.0015 -0.0004 -0.0360 0.0789 0.0025
0.0002 1.0007 -0.0012 -0.0248 -0.0344 0.0034
0.0118 0.9982 -4.9960 0.0087 -0.0234 0.3628
-0.0118 -0.9982 4.9960 -0.0087 0.0234 -0.3628
0.0034 -5.0044 -1.9918 0.1374 0.1765 0.1266

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11977
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.990
_diffrn_reflns_theta_max         25.990
_diffrn_reflns_theta_min         2.076
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_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    -64.00  43.00   1.00    9.17    --   12.31 -57.00  90.00  107
  2  ω    -69.00  47.00   1.00    9.17    --   12.31 -77.00  30.00  116
  3  ω    -25.00  30.00   1.00    9.17    --  -13.41 -99.00 -90.00   55
  4  ω     35.00  76.00   1.00    9.17    --   12.31 178.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0607836000
_diffrn_orient_matrix_UB_12      -0.0247938000
_diffrn_orient_matrix_UB_13      -0.0065584000
_diffrn_orient_matrix_UB_21      -0.0444136000
_diffrn_orient_matrix_UB_22      -0.0343903000
_diffrn_orient_matrix_UB_23      -0.0022854000
_diffrn_orient_matrix_UB_31      -0.0058536000
_diffrn_orient_matrix_UB_32      0.0033376000
_diffrn_orient_matrix_UB_33      -0.0719705000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4721
_reflns_number_total             5302
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.508(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5302
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.040
_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)+(0.0260P)²+0.7220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0685
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.492(19)
 0.508(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O9A(H9AC,H9AD), O10A(H10E,H10F), O11A(H11A,H11B), O9B(H9BC,H9BD), O10B(H10G,
 H10H), O11B(H11C,H11D), O7B(O8B,O3B,O4B,C2B,C3B,O1B,O6B,C1B,O2B,O5B,C4B)
3.b Ternary CH refined with riding coordinates:
 N1A(H1A), N2A(H2A), N1B(H1B), N2B(H2B)
3.c Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,
 H9AB), C10A(H10A,H10B), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB),
 C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10C,H10D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Zn1A Zn 0.34901(7) 0.54630(3) 0.99538(6) 0.0157(2) Uani 1 1 d . . . . .
N1A N 0.1354(6) 0.8282(4) 0.9697(5) 0.0186(13) Uani 1 1 d . . . . .
H1A H 0.2226 0.8604 0.9676 0.022 Uiso 1 1 calc R . . . .
N2A N -0.0869(6) 0.7477(4) 0.9775(5) 0.0161(13) Uani 1 1 d . . . . .
H2A H -0.1745 0.7159 0.9808 0.019 Uiso 1 1 calc R . . . .
C5A C 0.0258(7) 0.6997(5) 0.9047(7) 0.0224(18) Uani 1 1 d . . . . .
H5AA H -0.0122 0.6793 0.8187 0.027 Uiso 1 1 calc R . . . .
H5AB H 0.0569 0.6546 0.9604 0.027 Uiso 1 1 calc R . . . .
C6A C 0.1505(7) 0.7565(5) 0.8800(6) 0.0176(15) Uani 1 1 d . . . . .
H6AA H 0.2399 0.7295 0.9008 0.021 Uiso 1 1 calc R . . . .
H6AB H 0.1504 0.7728 0.7852 0.021 Uiso 1 1 calc R . . . .
C7A C 0.0128(8) 0.8771(5) 0.9212(7) 0.0284(19) Uani 1 1 d . . . . .
H7AA H 0.0351 0.9024 0.8353 0.034 Uiso 1 1 calc R . . . .
H7AB H -0.0064 0.9189 0.9870 0.034 Uiso 1 1 calc R . . . .
C8A C -0.1175(8) 0.8242(5) 0.9022(7) 0.026(2) Uani 1 1 d . . . . .
H8AA H -0.2006 0.8504 0.9387 0.031 Uiso 1 1 calc R . . . .
H8AB H -0.1354 0.8135 0.8062 0.031 Uiso 1 1 calc R . . . .
C9A C 0.1113(8) 0.8001(5) 1.1115(7) 0.0286(18) Uani 1 1 d . . . . .
H9AA H 0.1224 0.8445 1.1747 0.034 Uiso 1 1 calc R . . . .
H9AB H 0.1805 0.7592 1.1364 0.034 Uiso 1 1 calc R . . . .
C10A C -0.0379(8) 0.7662(5) 1.1189(6) 0.0229(16) Uani 1 1 d . . . . .
H10A H -0.0375 0.7179 1.1741 0.027 Uiso 1 1 calc R . . . .
H10B H -0.1010 0.8049 1.1598 0.027 Uiso 1 1 calc R . . . .
O9A O 0.6959(6) 0.4176(4) 1.2346(6) 0.0358(15) Uani 1 1 d . . . . .
H9AC H 0.6077 0.4261 1.2181 0.054 Uiso 1 1 d G . . . .
H9AD H 0.7346 0.4605 1.2648 0.054 Uiso 1 1 d G . . . .
O10A O 0.4098(5) 0.8588(4) 1.0594(6) 0.0292(13) Uani 1 1 d . . . . .
H10E H 0.4519 0.9036 1.0497 0.044 Uiso 1 1 d G . . . .
H10F H 0.4713 0.8214 1.0652 0.044 Uiso 1 1 d G . . . .
O11A O 0.9454(6) 0.4975(4) 0.8339(5) 0.0385(14) Uani 1 1 d . . . . .
H11A H 0.9288 0.4984 0.7483 0.058 Uiso 1 1 d G . . . .
H11B H 0.8888 0.5295 0.8729 0.058 Uiso 1 1 d G . . . .
O2A O 0.2959(4) 0.4427(2) 0.8892(3) 0.0152(10) Uani 1 1 d . . . . .
O5A O 0.2213(4) 0.4047(2) 0.6803(4) 0.0168(11) Uani 1 1 d . . . . .
C4A C 0.2550(5) 0.4570(3) 0.7681(5) 0.0139(13) Uani 1 1 d . . . . .
O6A O 0.0934(4) 0.5274(3) 1.3224(3) 0.0191(12) Uani 1 1 d . . . . .
O1A O 0.1721(4) 0.5592(3) 1.1166(3) 0.0207(12) Uani 1 1 d . . . . .
C1A C 0.1831(5) 0.5256(3) 1.2314(5) 0.0151(16) Uani 1 1 d . . . . .
O3A O 0.5636(4) 0.5357(2) 0.9445(4) 0.0176(11) Uani 1 1 d . . . . .
O4A O 0.4220(4) 0.6594(2) 1.0567(4) 0.0175(11) Uani 1 1 d . . . . .
O8A O 0.7670(4) 0.6046(3) 0.9673(4) 0.0289(10) Uani 1 1 d . . . . .
O7A O 0.6165(5) 0.7354(3) 1.0374(5) 0.0316(12) Uani 1 1 d . . . . .
C2A C 0.6353(6) 0.5966(4) 0.9762(5) 0.0195(14) Uani 1 1 d . . . . .
C3A C 0.5508(6) 0.6713(4) 1.0275(5) 0.0192(16) Uani 1 1 d . . . . .
Zn1B Zn 0.15364(7) 0.45509(4) 0.49359(6) 0.01528(19) Uani 1 1 d . . . . .
N1B N 0.3725(6) 0.1760(4) 0.5110(5) 0.0185(14) Uani 1 1 d . . . . .
H1B H 0.2851 0.1444 0.4997 0.022 Uiso 1 1 calc R . . . .
N2B N 0.5940(6) 0.2564(4) 0.5391(5) 0.0177(13) Uani 1 1 d . . . . .
H2B H 0.6809 0.2884 0.5503 0.021 Uiso 1 1 calc R . . . .
C5B C 0.4734(7) 0.3008(5) 0.5974(7) 0.0199(17) Uani 1 1 d . . . . .
H5BA H 0.4519 0.3477 0.5422 0.024 Uiso 1 1 calc R . . . .
H5BB H 0.4983 0.3185 0.6890 0.024 Uiso 1 1 calc R . . . .
C6B C 0.3434(7) 0.2456(5) 0.6005(7) 0.0251(17) Uani 1 1 d . . . . .
H6BA H 0.3274 0.2277 0.6929 0.030 Uiso 1 1 calc R . . . .
H6BB H 0.2592 0.2740 0.5678 0.030 Uiso 1 1 calc R . . . .
C7B C 0.4874(6) 0.1233(5) 0.5748(6) 0.0160(15) Uani 1 1 d . . . . .
H7BA H 0.5161 0.0822 0.5111 0.019 Uiso 1 1 calc R . . . .
H7BB H 0.4530 0.0975 0.6562 0.019 Uiso 1 1 calc R . . . .
C8B C 0.6137(7) 0.1791(5) 0.6107(7) 0.0185(17) Uani 1 1 d . . . . .
H8BA H 0.6190 0.1880 0.7084 0.022 Uiso 1 1 calc R . . . .
H8BB H 0.7021 0.1543 0.5834 0.022 Uiso 1 1 calc R . . . .
C9B C 0.4178(8) 0.2043(5) 0.3740(6) 0.0272(18) Uani 1 1 d . . . . .
H9BA H 0.3509 0.2438 0.3383 0.033 Uiso 1 1 calc R . . . .
H9BB H 0.4201 0.1596 0.3108 0.033 Uiso 1 1 calc R . . . .
C10B C 0.5659(7) 0.2414(5) 0.3900(6) 0.0244(17) Uani 1 1 d . . . . .
H10C H 0.6370 0.2052 0.3548 0.029 Uiso 1 1 calc R . . . .
H10D H 0.5703 0.2913 0.3397 0.029 Uiso 1 1 calc R . . . .
O9B O -0.1860(5) 0.5791(4) 0.2620(5) 0.0337(15) Uani 1 1 d . . . . .
H9BC H -0.1864 0.5831 0.1758 0.050 Uiso 1 1 d G . . . .
H9BD H -0.1030 0.5660 0.2910 0.050 Uiso 1 1 d G . . . .
O10B O 0.1062(6) 0.1379(4) 0.4267(6) 0.0297(13) Uani 1 1 d . . . . .
H10G H 0.0825 0.0889 0.4368 0.045 Uiso 1 1 d G . . . .
H10H H 0.0453 0.1680 0.4642 0.045 Uiso 1 1 d G . . . .
O11B O -0.4197(6) 0.5074(4) 0.6634(5) 0.0428(16) Uani 1 1 d . . . . .
H11C H -0.3655 0.4708 0.6334 0.064 Uiso 1 1 d G . . . .
H11D H -0.4060 0.5122 0.7489 0.064 Uiso 1 1 d G . . . .
O7B O -0.0975(2) 0.25748(12) 0.4795(2) 0.0310(13) Uani 1 1 d . . . . .
O8B O -0.24226(17) 0.38232(15) 0.5890(2) 0.0256(10) Uani 1 1 d G . . . .
O3B O -0.05849(14) 0.46221(11) 0.54987(17) 0.0190(11) Uani 1 1 d G . . . .
O4B O 0.07793(18) 0.34276(11) 0.42861(17) 0.0194(11) Uani 1 1 d G . . . .
C2B C -0.12290(15) 0.39559(12) 0.54493(18) 0.0148(14) Uani 1 1 d G . . . .
C3B C -0.04088(19) 0.32511(11) 0.47807(18) 0.0182(16) Uani 1 1 d G . . . .
O1B O 0.33040(16) 0.44036(14) 0.37339(17) 0.0169(11) Uani 1 1 d G . . . .
O6B O 0.4137(2) 0.47745(19) 0.1705(2) 0.0184(13) Uani 1 1 d G . . . .
C1B C 0.3204(2) 0.47611(15) 0.26286(17) 0.0159(17) Uani 1 1 d G . . . .
O2B O 0.21453(18) 0.55863(12) 0.59952(19) 0.0180(11) Uani 1 1 d G . . . .
O5B O 0.2835(2) 0.59757(17) 0.8098(2) 0.0169(11) Uani 1 1 d G . . . .
C4B C 0.2494(2) 0.54571(14) 0.72225(18) 0.0157(14) Uani 1 1 d G . . . .


_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
Zn1A O2A 2.073(4) . ?
Zn1A O1A 2.077(3) . ?
Zn1A O3A 2.096(4) . ?
Zn1A O4A 2.092(4) . ?
Zn1A O6B 2.143(3) 1_556 ?
Zn1A O5B 2.092(3) . ?
N1A H1A 0.9800 . ?
N1A C6A 1.494(9) . ?
N1A C7A 1.481(9) . ?
N1A C9A 1.490(8) . ?
N2A H2A 0.9800 . ?
N2A C5A 1.520(8) . ?
N2A C8A 1.500(10) . ?
N2A C10A 1.484(8) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.531(10) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.516(11) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.515(10) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
O9A H9AC 0.8531 . ?
O9A H9AD 0.8523 . ?
O10A H10E 0.8510 . ?
O10A H10F 0.8519 . ?
O11A H11A 0.8505 . ?
O11A H11B 0.8506 . ?
O2A C4A 1.264(5) . ?
O5A C4A 1.262(6) . ?
O5A Zn1B 2.101(4) . ?
C4A C4B 1.548(5) . ?
O6A C1A 1.242(6) . ?
O6A Zn1B 2.133(4) 1_556 ?
O1A C1A 1.260(6) . ?
C1A C1B 1.557(7) 1_556 ?
O3A C2A 1.254(7) . ?
O4A C3A 1.266(6) . ?
O8A C2A 1.250(6) . ?
O7A C3A 1.237(6) . ?
C2A C3A 1.566(8) . ?
Zn1B O6A 2.133(4) 1_554 ?
Zn1B O3B 2.0836(16) . ?
Zn1B O4B 2.098(2) . ?
Zn1B O1B 2.0735(16) . ?
Zn1B O2B 2.089(2) . ?
N1B H1B 0.9800 . ?
N1B C6B 1.485(9) . ?
N1B C7B 1.516(9) . ?
N1B C9B 1.496(8) . ?
N2B H2B 0.9800 . ?
N2B C5B 1.480(8) . ?
N2B C8B 1.478(10) . ?
N2B C10B 1.501(8) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6B 1.530(10) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.542(10) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.529(10) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
O9B H9BC 0.8487 . ?
O9B H9BD 0.8523 . ?
O10B H10G 0.8534 . ?
O10B H10H 0.8507 . ?
O11B H11C 0.8515 . ?
O11B H11D 0.8498 . ?
O7B C3B 1.2475 . ?
O8B C2B 1.2310 . ?
O3B C2B 1.2659 . ?
O4B C3B 1.2622 . ?
C2B C3B 1.5588 . ?
O1B C1B 1.2393 . ?
O6B Zn1A 2.143(3) 1_554 ?
O6B C1B 1.2754 . ?
C1B C1A 1.557(5) 1_554 ?
O2B C4B 1.2592 . ?
O5B C4B 1.2553 . ?

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
O2A Zn1A O1A 100.83(15) . . ?
O2A Zn1A O3A 91.81(14) . . ?
O2A Zn1A O4A 166.02(14) . . ?
O2A Zn1A O6B 90.93(17) . 1_556 ?
O2A Zn1A O5B 80.86(11) . . ?
O1A Zn1A O3A 158.76(15) . . ?
O1A Zn1A O4A 90.18(15) . . ?
O1A Zn1A O6B 79.19(17) . 1_556 ?
O1A Zn1A O5B 103.47(13) . . ?
O3A Zn1A O6B 83.64(16) . 1_556 ?
O4A Zn1A O3A 80.42(14) . . ?
O4A Zn1A O6B 99.67(16) . 1_556 ?
O5B Zn1A O3A 95.29(12) . . ?
O5B Zn1A O4A 88.25(12) . . ?
O5B Zn1A O6B 171.69(17) . 1_556 ?
C6A N1A H1A 109.6 . . ?
C7A N1A H1A 109.6 . . ?
C7A N1A C6A 109.6(6) . . ?
C7A N1A C9A 109.8(5) . . ?
C9A N1A H1A 109.6 . . ?
C9A N1A C6A 108.5(6) . . ?
C5A N2A H2A 109.0 . . ?
C8A N2A H2A 109.0 . . ?
C8A N2A C5A 110.2(5) . . ?
C10A N2A H2A 109.0 . . ?
C10A N2A C5A 110.2(5) . . ?
C10A N2A C8A 109.6(6) . . ?
N2A C5A H5AA 110.3 . . ?
N2A C5A H5AB 110.3 . . ?
N2A C5A C6A 107.0(6) . . ?
H5AA C5A H5AB 108.6 . . ?
C6A C5A H5AA 110.3 . . ?
C6A C5A H5AB 110.3 . . ?
N1A C6A C5A 108.6(5) . . ?
N1A C6A H6AA 110.0 . . ?
N1A C6A H6AB 110.0 . . ?
C5A C6A H6AA 110.0 . . ?
C5A C6A H6AB 110.0 . . ?
H6AA C6A H6AB 108.3 . . ?
N1A C7A H7AA 109.7 . . ?
N1A C7A H7AB 109.7 . . ?
N1A C7A C8A 109.8(7) . . ?
H7AA C7A H7AB 108.2 . . ?
C8A C7A H7AA 109.7 . . ?
C8A C7A H7AB 109.7 . . ?
N2A C8A C7A 106.8(6) . . ?
N2A C8A H8AA 110.4 . . ?
N2A C8A H8AB 110.4 . . ?
C7A C8A H8AA 110.4 . . ?
C7A C8A H8AB 110.4 . . ?
H8AA C8A H8AB 108.6 . . ?
N1A C9A H9AA 109.9 . . ?
N1A C9A H9AB 109.9 . . ?
N1A C9A C10A 108.8(6) . . ?
H9AA C9A H9AB 108.3 . . ?
C10A C9A H9AA 109.9 . . ?
C10A C9A H9AB 109.9 . . ?
N2A C10A C9A 107.5(5) . . ?
N2A C10A H10A 110.2 . . ?
N2A C10A H10B 110.2 . . ?
C9A C10A H10A 110.2 . . ?
C9A C10A H10B 110.2 . . ?
H10A C10A H10B 108.5 . . ?
H9AC O9A H9AD 109.4 . . ?
H10E O10A H10F 109.6 . . ?
H11A O11A H11B 109.2 . . ?
C4A O2A Zn1A 112.3(3) . . ?
C4A O5A Zn1B 112.6(3) . . ?
O2A C4A C4B 117.5(4) . . ?
O5A C4A O2A 125.3(5) . . ?
O5A C4A C4B 117.2(4) . . ?
C1A O6A Zn1B 112.4(3) . 1_556 ?
C1A O1A Zn1A 114.5(3) . . ?
O6A C1A O1A 126.1(4) . . ?
O6A C1A C1B 116.3(4) . 1_556 ?
O1A C1A C1B 117.6(4) . 1_556 ?
C2A O3A Zn1A 112.7(3) . . ?
C3A O4A Zn1A 112.6(3) . . ?
O3A C2A C3A 116.8(5) . . ?
O8A C2A O3A 126.6(5) . . ?
O8A C2A C3A 116.5(5) . . ?
O4A C3A C2A 116.3(5) . . ?
O7A C3A O4A 126.5(5) . . ?
O7A C3A C2A 117.2(5) . . ?
O5A Zn1B O6A 169.19(16) . 1_554 ?
O3B Zn1B O5A 93.67(10) . . ?
O3B Zn1B O6A 86.48(11) . 1_554 ?
O3B Zn1B O4B 79.15(6) . . ?
O3B Zn1B O2B 94.23(7) . . ?
O4B Zn1B O5A 90.05(12) . . ?
O4B Zn1B O6A 100.58(12) . 1_554 ?
O1B Zn1B O5A 102.59(11) . . ?
O1B Zn1B O6A 79.65(10) . 1_554 ?
O1B Zn1B O3B 160.21(9) . . ?
O1B Zn1B O4B 89.52(7) . . ?
O1B Zn1B O2B 99.63(7) . . ?
O2B Zn1B O5A 79.84(10) . . ?
O2B Zn1B O6A 89.37(13) . 1_554 ?
O2B Zn1B O4B 167.59(8) . . ?
C6B N1B H1B 108.8 . . ?
C6B N1B C7B 110.4(5) . . ?
C6B N1B C9B 110.2(6) . . ?
C7B N1B H1B 108.8 . . ?
C9B N1B H1B 108.8 . . ?
C9B N1B C7B 109.8(5) . . ?
C5B N2B H2B 109.1 . . ?
C5B N2B C10B 110.0(5) . . ?
C8B N2B H2B 109.1 . . ?
C8B N2B C5B 110.0(5) . . ?
C8B N2B C10B 109.6(6) . . ?
C10B N2B H2B 109.1 . . ?
N2B C5B H5BA 109.9 . . ?
N2B C5B H5BB 109.9 . . ?
N2B C5B C6B 109.0(6) . . ?
H5BA C5B H5BB 108.3 . . ?
C6B C5B H5BA 109.9 . . ?
C6B C5B H5BB 109.9 . . ?
N1B C6B C5B 107.5(5) . . ?
N1B C6B H6BA 110.2 . . ?
N1B C6B H6BB 110.2 . . ?
C5B C6B H6BA 110.2 . . ?
C5B C6B H6BB 110.2 . . ?
H6BA C6B H6BB 108.5 . . ?
N1B C7B H7BA 110.5 . . ?
N1B C7B H7BB 110.5 . . ?
N1B C7B C8B 106.3(6) . . ?
H7BA C7B H7BB 108.7 . . ?
C8B C7B H7BA 110.5 . . ?
C8B C7B H7BB 110.5 . . ?
N2B C8B C7B 109.3(5) . . ?
N2B C8B H8BA 109.8 . . ?
N2B C8B H8BB 109.8 . . ?
C7B C8B H8BA 109.8 . . ?
C7B C8B H8BB 109.8 . . ?
H8BA C8B H8BB 108.3 . . ?
N1B C9B H9BA 110.1 . . ?
N1B C9B H9BB 110.1 . . ?
N1B C9B C10B 108.2(5) . . ?
H9BA C9B H9BB 108.4 . . ?
C10B C9B H9BA 110.1 . . ?
C10B C9B H9BB 110.1 . . ?
N2B C10B C9B 107.9(5) . . ?
N2B C10B H10C 110.1 . . ?
N2B C10B H10D 110.1 . . ?
C9B C10B H10C 110.1 . . ?
C9B C10B H10D 110.1 . . ?
H10C C10B H10D 108.4 . . ?
H9BC O9B H9BD 109.6 . . ?
H10G O10B H10H 109.6 . . ?
H11C O11B H11D 109.3 . . ?
C2B O3B Zn1B 113.52(6) . . ?
C3B O4B Zn1B 112.8 . . ?
O8B C2B O3B 125.7 . . ?
O8B C2B C3B 118.4 . . ?
O3B C2B C3B 116.0 . . ?
O7B C3B O4B 126.6 . . ?
O7B C3B C2B 117.5 . . ?
O4B C3B C2B 115.8 . . ?
C1B O1B Zn1B 113.3 . . ?
C1B O6B Zn1A 113.09(9) . 1_554 ?
O1B C1B C1A 118.34(18) . 1_554 ?
O1B C1B O6B 126.2 . . ?
O6B C1B C1A 115.43(18) . 1_554 ?
C4B O2B Zn1B 113.4 . . ?
C4B O5B Zn1A 112.27(9) . . ?
O2B C4B C4A 116.60(18) . . ?
O5B C4B C4A 117.01(18) . . ?
O5B C4B O2B 126.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O9A 0.98 2.35 2.983(8) 121.9 2_657
N1A H1A O10A 0.98 1.96 2.753(8) 136.5 .
N2A H2A O8A 0.98 1.94 2.754(7) 138.8 1_455
N2A H2A O7A 0.98 2.08 2.868(7) 136.3 1_455
C6A H6AA O5B 0.97 2.41 3.017(8) 119.9 .
C7A H7AB O11A 0.97 2.26 3.150(10) 152.7 2_657
O9A H9AC O6B 0.85 2.06 2.889(7) 164.6 1_556
O9A H9AD O9B 0.85 2.12 2.924(5) 158.2 1_656
O10A H10E O3A 0.85 2.21 2.962(7) 147.3 2_657
O10A H10F O7A 0.85 2.00 2.842(7) 168.3 .
O11A H11A O3B 0.85 2.04 2.847(7) 157.0 1_655
O11A H11B O8A 0.85 1.95 2.796(7) 177.3 .
N1B H1B O10B 0.98 1.82 2.694(8) 147.5 .
N2B H2B O7B 0.98 2.27 2.970(6) 127.6 1_655
N2B H2B O8B 0.98 1.76 2.643(7) 147.7 1_655
C6B H6BB O5A 0.97 2.47 3.001(9) 114.0 .
C7B H7BA O11B 0.97 2.29 3.088(9) 139.2 2_546
O9B H9BC O8A 0.85 2.11 2.946(7) 167.1 1_454
O9B H9BD O6A 0.85 1.97 2.813(6) 169.0 1_554
O10B H10G O3B 0.85 2.13 2.975(6) 170.4 2_546
O10B H10H O7B 0.85 2.01 2.820(6) 157.6 .
O11B H11C O8B 0.85 1.93 2.779(6) 172.6 .
O11B H11D O3A 0.85 1.99 2.806(6) 162.0 1_455

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
Zn1A O2A C4A O5A 177.4(4) . . . . ?
Zn1A O2A C4A C4B -0.9(4) . . . . ?
Zn1A O1A C1A O6A 177.5(4) . . . . ?
Zn1A O1A C1A C1B -3.4(6) . . . 1_556 ?
Zn1A O3A C2A O8A 174.3(5) . . . . ?
Zn1A O3A C2A C3A -8.0(6) . . . . ?
Zn1A O4A C3A O7A 171.2(5) . . . . ?
Zn1A O4A C3A C2A -10.0(6) . . . . ?
Zn1A O6B C1B C1A -1.5(2) 1_554 . . 1_554 ?
Zn1A O6B C1B O1B 179.41(11) 1_554 . . . ?
Zn1A O5B C4B C4A 2.74(18) . . . . ?
Zn1A O5B C4B O2B -175.32(9) . . . . ?
N1A C7A C8A N2A 16.3(7) . . . . ?
N1A C9A C10A N2A 19.0(9) . . . . ?
N2A C5A C6A N1A 16.4(7) . . . . ?
C5A N2A C8A C7A -70.1(7) . . . . ?
C5A N2A C10A C9A 49.2(8) . . . . ?
C6A N1A C7A C8A 50.5(7) . . . . ?
C6A N1A C9A C10A -72.3(7) . . . . ?
C7A N1A C6A C5A -69.8(7) . . . . ?
C7A N1A C9A C10A 47.4(9) . . . . ?
C8A N2A C5A C6A 50.8(7) . . . . ?
C8A N2A C10A C9A -72.1(8) . . . . ?
C9A N1A C6A C5A 50.1(7) . . . . ?
C9A N1A C7A C8A -68.6(8) . . . . ?
C10A N2A C5A C6A -70.2(7) . . . . ?
C10A N2A C8A C7A 51.2(7) . . . . ?
O2A C4A C4B O2B 176.9(3) . . . . ?
O2A C4A C4B O5B -1.3(4) . . . . ?
O5A C4A C4B O2B -1.5(4) . . . . ?
O5A C4A C4B O5B -179.7(3) . . . . ?
O3A C2A C3A O4A 12.8(7) . . . . ?
O3A C2A C3A O7A -168.3(5) . . . . ?
O8A C2A C3A O4A -169.3(5) . . . . ?
O8A C2A C3A O7A 9.6(8) . . . . ?
Zn1B O5A C4A O2A 178.3(4) . . . . ?
Zn1B O5A C4A C4B -3.4(4) . . . . ?
Zn1B O6A C1A O1A 176.2(4) 1_556 . . . ?
Zn1B O6A C1A C1B -2.9(5) 1_556 . . 1_556 ?
Zn1B O3B C2B O8B 170.4 . . . . ?
Zn1B O3B C2B C3B -8.9 . . . . ?
Zn1B O4B C3B O7B -164.9 . . . . ?
Zn1B O4B C3B C2B 14.4 . . . . ?
Zn1B O1B C1B C1A 0.5(2) . . . 1_554 ?
Zn1B O1B C1B O6B 179.63(6) . . . . ?
Zn1B O2B C4B C4A 5.59(18) . . . . ?
Zn1B O2B C4B O5B -176.3 . . . . ?
N1B C7B C8B N2B -14.9(7) . . . . ?
N1B C9B C10B N2B -15.3(9) . . . . ?
N2B C5B C6B N1B -15.1(7) . . . . ?
C5B N2B C8B C7B 69.2(7) . . . . ?
C5B N2B C10B C9B -50.8(8) . . . . ?
C6B N1B C7B C8B -52.0(6) . . . . ?
C6B N1B C9B C10B 70.0(8) . . . . ?
C7B N1B C6B C5B 69.8(7) . . . . ?
C7B N1B C9B C10B -51.9(8) . . . . ?
C8B N2B C5B C6B -51.4(7) . . . . ?
C8B N2B C10B C9B 70.2(7) . . . . ?
C9B N1B C6B C5B -51.7(7) . . . . ?
C9B N1B C7B C8B 69.7(7) . . . . ?
C10B N2B C5B C6B 69.3(7) . . . . ?
C10B N2B C8B C7B -51.8(7) . . . . ?
O8B C2B C3B O7B -3.9 . . . . ?
O8B C2B C3B O4B 176.6 . . . . ?
O3B C2B C3B O7B 175.5 . . . . ?
O3B C2B C3B O4B -3.9 . . . . ?

_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 1.049
_oxdiff_exptl_absorpt_empirical_full_min 0.953
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.492(19)
2 0.508(19)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnOH_290K
_database_code_depnum_ccdc_archive 'CCDC 1582481'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 O8 Zn, C6 H14 N2, 3(H2 O)'
_chemical_formula_sum            'C10 H20 N2 O11 Zn'
_chemical_formula_weight         409.67

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.454(3)
_cell_length_b                   16.816(5)
_cell_length_c                   9.765(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.52(3)
_cell_angle_gamma                90
_cell_volume                     1551.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    3696
_cell_measurement_theta_min      2.4500
_cell_measurement_theta_max      25.5910

_exptl_crystal_description       'needle '
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.133
_exptl_absorpt_coefficient_mu    1.646
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_process_details   
;
Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            11636
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.422
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3044
_reflns_number_gt                2221
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3044
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.10057(4) 0.45382(2) 0.25179(4) 0.03129(15) Uani 1 1 d . . . . .
O1 O -0.0768(2) 0.44052(14) 0.3713(2) 0.0373(6) Uani 1 1 d . . . . .
O2 O 0.0445(2) 0.55707(12) 0.1442(2) 0.0355(6) Uani 1 1 d . . . . .
O3 O 0.3115(2) 0.46136(13) 0.1978(2) 0.0366(6) Uani 1 1 d . . . . .
O4 O 0.1731(2) 0.34103(14) 0.3136(2) 0.0384(6) Uani 1 1 d . . . . .
O5 O -0.0311(2) 0.59579(13) -0.0642(2) 0.0339(5) Uani 1 1 d . . . . .
O6 O -0.1605(2) 0.47624(14) 0.5732(2) 0.0366(6) Uani 1 1 d . . . . .
C1 C -0.0681(3) 0.47575(19) 0.4842(3) 0.0288(7) Uani 1 1 d . . . . .
C2 C 0.3783(3) 0.3981(2) 0.2152(3) 0.0378(9) Uani 1 1 d . . . . .
C3 C 0.2963(3) 0.3264(2) 0.2739(3) 0.0369(8) Uani 1 1 d . . . . .
C4 C 0.0042(3) 0.54412(18) 0.0232(3) 0.0275(7) Uani 1 1 d . . . . .
O7 O 0.3561(3) 0.26083(16) 0.2774(3) 0.0647(9) Uani 1 1 d . . . . .
O8 O 0.5029(3) 0.38676(17) 0.1856(3) 0.0746(10) Uani 1 1 d . . . . .
O9 O 0.4409(3) 0.5819(2) 0.4875(4) 0.0834(10) Uani 1 1 d G . . . .
H9C H 0.3572 0.5699 0.4595 0.125 Uiso 1 1 d G U . . .
H9D H 0.4551 0.5638 0.5679 0.125 Uiso 1 1 d G U . . .
O10 O 0.1516(3) 0.13861(18) 0.3145(4) 0.0662(8) Uani 1 1 d G . . . .
H10C H 0.2196 0.1713 0.3058 0.099 Uiso 1 1 d G U . . .
H10D H 0.1847 0.0916 0.3225 0.099 Uiso 1 1 d G U . . .
O11 O 0.6784(2) 0.50324(18) 0.0855(3) 0.0877(11) Uani 1 1 d G . . . .
H11A H 0.6653 0.5093 -0.0004 0.132 Uiso 1 1 d G U . . .
H11B H 0.6109 0.4756 0.1171 0.132 Uiso 1 1 d G U . . .
N1 N -0.11910(13) 0.17497(7) 0.23480(17) 0.0394(7) Uani 1 1 d G . . . .
H1 H -0.0321 0.1433 0.2405 0.047 Uiso 1 1 calc R U . . .
N2 N -0.33949(12) 0.25481(8) 0.22121(18) 0.0368(7) Uani 1 1 d G . . . .
H2 H -0.4263 0.2866 0.2160 0.044 Uiso 1 1 calc R U . . .
C5 C -0.22404(12) 0.29902(8) 0.15376(18) 0.0440(9) Uani 1 1 d G . . . .
H5A H -0.1996 0.3462 0.2064 0.053 Uiso 1 1 calc R U . . .
H5B H -0.2551 0.3155 0.0626 0.053 Uiso 1 1 calc R U . . .
C6 C -0.09588(12) 0.24495(8) 0.14488(12) 0.0422(9) Uani 1 1 d G . . . .
H6A H -0.0842 0.2277 0.0511 0.051 Uiso 1 1 calc R U . . .
H6B H -0.0111 0.2732 0.1747 0.051 Uiso 1 1 calc R U . . .
C7 C -0.23601(15) 0.12493(8) 0.1757(2) 0.0455(9) Uani 1 1 d G . . . .
H7A H -0.2580 0.0822 0.2384 0.055 Uiso 1 1 calc R U . . .
H7B H -0.2074 0.1016 0.0899 0.055 Uiso 1 1 calc R U . . .
C8 C -0.36529(13) 0.17723(10) 0.15154(15) 0.0458(10) Uani 1 1 d G . . . .
H8A H -0.3817 0.1855 0.0541 0.055 Uiso 1 1 calc R U . . .
H8B H -0.4482 0.1518 0.1882 0.055 Uiso 1 1 calc R U . . .
C9 C -0.15484(15) 0.20212(11) 0.37373(14) 0.0590(11) Uani 1 1 d G . . . .
H9A H -0.0852 0.2404 0.4068 0.071 Uiso 1 1 calc R U . . .
H9B H -0.1544 0.1573 0.4363 0.071 Uiso 1 1 calc R U . . .
C10 C -0.30030(15) 0.24005(11) 0.36746(16) 0.0549(11) Uani 1 1 d G . . . .
H10A H -0.3689 0.2049 0.4082 0.066 Uiso 1 1 calc R U . . .
H10B H -0.2990 0.2898 0.4179 0.066 Uiso 1 1 calc R U . . .


_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 O3 2.080(2) . ?
Zn1 O1 2.080(2) . ?
Zn1 O2 2.091(2) . ?
Zn1 O4 2.100(2) . ?
Zn1 O5 2.102(2) 3_565 ?
Zn1 O6 2.139(2) 3_566 ?
O1 C1 1.253(4) . ?
O2 C4 1.251(4) . ?
O3 C2 1.246(4) . ?
O4 C3 1.262(4) . ?
O5 C4 1.257(4) . ?
O5 Zn1 2.102(2) 3_565 ?
O6 C1 1.248(3) . ?
O6 Zn1 2.139(2) 3_566 ?
C1 C1 1.548(6) 3_566 ?
C2 O8 1.236(4) . ?
C2 C3 1.551(5) . ?
C3 O7 1.240(4) . ?
C4 C4 1.553(6) 3_565 ?
O9 H9C 0.8536 . ?
O9 H9D 0.8499 . ?
O10 H10C 0.8526 . ?
O10 H10D 0.8530 . ?
O11 H11A 0.8508 . ?
O11 H11B 0.8540 . ?
N1 C9 1.4790 . ?
N1 C6 1.4880 . ?
N1 C7 1.4931 . ?
N1 H1 0.9800 . ?
N2 C10 1.4867 . ?
N2 C8 1.4885 . ?
N2 C5 1.4886 . ?
N2 H2 0.9800 . ?
C5 C6 1.5192 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.5191 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.5157 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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
O3 Zn1 O1 160.26(10) . . ?
O3 Zn1 O2 93.10(9) . . ?
O1 Zn1 O2 100.01(9) . . ?
O3 Zn1 O4 79.63(8) . . ?
O1 Zn1 O4 90.21(9) . . ?
O2 Zn1 O4 166.18(8) . . ?
O3 Zn1 O5 94.76(9) . 3_565 ?
O1 Zn1 O5 102.01(9) . 3_565 ?
O2 Zn1 O5 79.77(8) . 3_565 ?
O4 Zn1 O5 89.08(9) . 3_565 ?
O3 Zn1 O6 86.19(9) . 3_566 ?
O1 Zn1 O6 79.12(8) . 3_566 ?
O2 Zn1 O6 90.19(9) . 3_566 ?
O4 Zn1 O6 100.93(9) . 3_566 ?
O5 Zn1 O6 169.94(9) 3_565 3_566 ?
C1 O1 Zn1 114.07(19) . . ?
C4 O2 Zn1 113.39(19) . . ?
C2 O3 Zn1 113.5(2) . . ?
C3 O4 Zn1 112.6(2) . . ?
C4 O5 Zn1 112.85(19) . 3_565 ?
C1 O6 Zn1 112.6(2) . 3_566 ?
O6 C1 O1 125.8(3) . . ?
O6 C1 C1 116.9(3) . 3_566 ?
O1 C1 C1 117.3(3) . 3_566 ?
O8 C2 O3 125.7(3) . . ?
O8 C2 C3 117.0(3) . . ?
O3 C2 C3 117.2(3) . . ?
O7 C3 O4 126.1(3) . . ?
O7 C3 C2 118.0(3) . . ?
O4 C3 C2 115.9(3) . . ?
O2 C4 O5 126.1(3) . . ?
O2 C4 C4 117.0(4) . 3_565 ?
O5 C4 C4 116.9(4) . 3_565 ?
H9C O9 H9D 109.6 . . ?
H10C O10 H10D 109.4 . . ?
H11A O11 H11B 109.3 . . ?
C9 N1 C6 109.8 . . ?
C9 N1 C7 110.1 . . ?
C6 N1 C7 109.7 . . ?
C9 N1 H1 109.1 . . ?
C6 N1 H1 109.1 . . ?
C7 N1 H1 109.1 . . ?
C10 N2 C8 109.0 . . ?
C10 N2 C5 110.0 . . ?
C8 N2 C5 110.4 . . ?
C10 N2 H2 109.1 . . ?
C8 N2 H2 109.1 . . ?
C5 N2 H2 109.1 . . ?
N2 C5 C6 108.8 . . ?
N2 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
N2 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
N1 C6 C5 108.0 . . ?
N1 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
N1 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N1 C7 C8 108.5 . . ?
N1 C7 H7A 110.0 . . ?
C8 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
N2 C8 C7 108.4 . . ?
N2 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
N2 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N1 C9 C10 108.8 . . ?
N1 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
N1 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N2 C10 C9 108.2 . . ?
N2 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
N2 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?

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 O6 C1 O1 -179.0(3) 3_566 . . . ?
Zn1 O6 C1 C1 -0.1(4) 3_566 . . 3_566 ?
Zn1 O1 C1 O6 -179.7(3) . . . . ?
Zn1 O1 C1 C1 1.4(4) . . . 3_566 ?
Zn1 O3 C2 O8 176.9(3) . . . . ?
Zn1 O3 C2 C3 -0.6(4) . . . . ?
Zn1 O4 C3 O7 -168.3(3) . . . . ?
Zn1 O4 C3 C2 11.5(4) . . . . ?
O8 C2 C3 O7 -5.7(5) . . . . ?
O3 C2 C3 O7 172.0(3) . . . . ?
O8 C2 C3 O4 174.5(3) . . . . ?
O3 C2 C3 O4 -7.8(5) . . . . ?
Zn1 O2 C4 O5 -177.7(2) . . . . ?
Zn1 O2 C4 C4 2.9(4) . . . 3_565 ?
Zn1 O5 C4 O2 -177.3(2) 3_565 . . . ?
Zn1 O5 C4 C4 2.1(4) 3_565 . . 3_565 ?
C10 N2 C5 C6 68.0 . . . . ?
C8 N2 C5 C6 -52.4 . . . . ?
C9 N1 C6 C5 -52.6 . . . . ?
C7 N1 C6 C5 68.5 . . . . ?
N2 C5 C6 N1 -13.1 . . . . ?
C9 N1 C7 C8 67.0 . . . . ?
C6 N1 C7 C8 -53.9 . . . . ?
C10 N2 C8 C7 -54.0 . . . . ?
C5 N2 C8 C7 66.9 . . . . ?
N1 C7 C8 N2 -11.5 . . . . ?
C6 N1 C9 C10 69.1 . . . . ?
C7 N1 C9 C10 -51.7 . . . . ?
C8 N2 C10 C9 69.5 . . . . ?
C5 N2 C10 C9 -51.7 . . . . ?
N1 C9 C10 N2 -14.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O10 0.98 1.86 2.724(3) 144.7 .
N2 H2 O7 0.98 2.20 2.945(3) 131.8 1_455
N2 H2 O8 0.98 1.83 2.690(3) 144.2 1_455
O9 H9C O6 0.85 2.03 2.872(4) 167.4 3_566
O10 H10D O3 0.85 2.20 3.004(4) 157.1 2_545
O10 H10C O7 0.85 2.01 2.852(4) 171.1 .
O11 H11A O3 0.85 2.01 2.834(4) 163.6 3_665
O11 H11B O8 0.85 1.94 2.763(3) 161.7 .
C6 H6B O5 0.97 2.49 3.047(3) 116.3 3_565
C7 H7A O11 0.97 2.28 3.140(3) 146.5 2_545

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.090

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnOH_220K
_database_code_depnum_ccdc_archive 'CCDC 1582480'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2017-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 O8 Zn, 3(H2 O), C6 H14 N2'
_chemical_formula_sum            'C10 H20 N2 O11 Zn'
_chemical_formula_weight         409.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H20 N2 O11 Zn1'
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.412(3)
_cell_length_b                   16.774(5)
_cell_length_c                   9.793(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.44(3)
_cell_angle_gamma                90
_cell_volume                     1545.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4972
_cell_measurement_temperature    220.00(10)
_cell_measurement_theta_max      28.3700
_cell_measurement_theta_min      2.4590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0594
1 1 0 0.0721
0 2 -1 0.1119
0 -1 0 0.0594
-1 1 0 0.0827
-1 5 -3 0.1212
-1 -1 0 0.0984
0 1 0 0.0739
0 1 -5 0.1727
0 -1 5 0.0918
0 -5 -2 0.1196

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.133
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0014 -1.0044 0.0047 0.0855 -0.0100 -0.0094
1.0015 1.0080 0.0011 0.0360 -0.0789 -0.0025
0.0036 2.0135 -0.9995 -0.0431 -0.0667 0.0787
-0.0001 -1.0062 0.0018 0.0248 0.0344 -0.0034
-1.0014 1.0044 -0.0047 -0.0855 0.0100 0.0094
-0.9846 5.0208 -3.0037 -0.1646 -0.1211 0.2387
-1.0015 -1.0080 -0.0011 -0.0360 0.0789 0.0025
0.0001 1.0062 -0.0018 -0.0248 -0.0344 0.0034
0.0278 0.9922 -4.9882 0.0087 -0.0234 0.3628
-0.0278 -0.9922 4.9882 -0.0087 0.0234 -0.3628
0.0109 -5.0365 -1.9856 0.1374 0.1765 0.1266

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11717
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.998
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.409
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_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    -64.00  43.00   1.00    9.17    --   12.31 -57.00  90.00  107
  2  ω    -69.00  47.00   1.00    9.17    --   12.31 -77.00  30.00  116
  3  ω    -25.00  30.00   1.00    9.17    --  -13.41 -99.00 -90.00   55
  4  ω     35.00  76.00   1.00    9.17    --   12.31 178.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0607233000
_diffrn_orient_matrix_UB_12      -0.0246499000
_diffrn_orient_matrix_UB_13      -0.0063159000
_diffrn_orient_matrix_UB_21      -0.0443101000
_diffrn_orient_matrix_UB_22      -0.0342120000
_diffrn_orient_matrix_UB_23      -0.0023539000
_diffrn_orient_matrix_UB_31      -0.0057595000
_diffrn_orient_matrix_UB_32      0.0032769000
_diffrn_orient_matrix_UB_33      -0.0721170000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2513
_reflns_number_total             3036
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3036
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.059
_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)+(0.0290P)²+1.3500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0772
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O9(H9C,H9D), O10(H10C,H10D), O11(H11A,H11B,N1,N2,C5,C6,C7,C8,C9,C10)
2.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.09863(3) 0.45397(2) 0.25130(3) 0.02144(11) Uani 1 1 d . . . . .
O1 O -0.07835(18) 0.44051(11) 0.37177(18) 0.0263(4) Uani 1 1 d . . . . .
O2 O 0.04294(19) 0.55728(10) 0.14438(17) 0.0245(4) Uani 1 1 d . . . . .
O3 O 0.31123(18) 0.46213(11) 0.19798(19) 0.0259(4) Uani 1 1 d . . . . .
O4 O 0.17194(18) 0.34116(11) 0.31345(18) 0.0267(4) Uani 1 1 d . . . . .
O5 O -0.03045(19) 0.59587(10) -0.06431(17) 0.0241(4) Uani 1 1 d . . . . .
O6 O -0.16022(18) 0.47577(11) 0.57503(18) 0.0266(4) Uani 1 1 d . . . . .
C1 C -0.0690(3) 0.47565(15) 0.4844(3) 0.0203(5) Uani 1 1 d . . . . .
C2 C 0.3786(3) 0.39836(17) 0.2159(3) 0.0275(6) Uani 1 1 d . . . . .
C3 C 0.2956(3) 0.32631(17) 0.2741(3) 0.0267(6) Uani 1 1 d . . . . .
C4 C 0.0037(3) 0.54413(15) 0.0228(3) 0.0202(5) Uani 1 1 d . . . . .
O7 O 0.3565(2) 0.26108(13) 0.2780(2) 0.0461(6) Uani 1 1 d . . . . .
O8 O 0.5044(2) 0.38726(14) 0.1880(3) 0.0629(8) Uani 1 1 d . . . . .
O9 O 0.4409(2) 0.58152(17) 0.4877(3) 0.0548(6) Uani 1 1 d . . . . .
H9C H 0.3581 0.5705 0.4564 0.082 Uiso 1 1 d G . . . .
H9D H 0.4513 0.5631 0.5685 0.082 Uiso 1 1 d G . . . .
O10 O 0.1529(2) 0.13897(13) 0.3148(3) 0.0445(6) Uani 1 1 d . . . . .
H10C H 0.2177 0.1728 0.2995 0.067 Uiso 1 1 d G . . . .
H10D H 0.1877 0.0922 0.3117 0.067 Uiso 1 1 d G . . . .
O11 O 0.67916(16) 0.50300(13) 0.0848(2) 0.0571(7) Uani 1 1 d . . . . .
H11A H 0.6657 0.5095 -0.0010 0.086 Uiso 1 1 d G . . . .
H11B H 0.6117 0.4752 0.1162 0.086 Uiso 1 1 d G . . . .
N1 N -0.11837(10) 0.17428(6) 0.23144(13) 0.0271(5) Uani 1 1 d G . . . .
H1 H -0.0301 0.1422 0.2362 0.033 Uiso 1 1 calc R . . . .
N2 N -0.33861(10) 0.25427(6) 0.21985(14) 0.0261(5) Uani 1 1 d G . . . .
H2 H -0.4267 0.2865 0.2155 0.031 Uiso 1 1 calc R . . . .
C5 C -0.22334(10) 0.29880(6) 0.15275(14) 0.0303(6) Uani 1 1 d G . . . .
H5A H -0.1982 0.3463 0.2063 0.036 Uiso 1 1 calc R . . . .
H5B H -0.2552 0.3159 0.0613 0.036 Uiso 1 1 calc R . . . .
C6 C -0.09535(10) 0.24471(6) 0.14252(9) 0.0309(7) Uani 1 1 d G . . . .
H6A H -0.0840 0.2276 0.0477 0.037 Uiso 1 1 calc R . . . .
H6B H -0.0091 0.2731 0.1724 0.037 Uiso 1 1 calc R . . . .
C7 C -0.23553(12) 0.12458(6) 0.17183(15) 0.0305(6) Uani 1 1 d G . . . .
H7A H -0.2579 0.0809 0.2343 0.037 Uiso 1 1 calc R . . . .
H7B H -0.2065 0.1015 0.0849 0.037 Uiso 1 1 calc R . . . .
C8 C -0.36483(10) 0.17705(8) 0.14898(12) 0.0322(7) Uani 1 1 d G . . . .
H8A H -0.3815 0.1861 0.0510 0.039 Uiso 1 1 calc R . . . .
H8B H -0.4491 0.1511 0.1855 0.039 Uiso 1 1 calc R . . . .
C9 C -0.15355(12) 0.20066(9) 0.37093(11) 0.0404(8) Uani 1 1 d G . . . .
H9A H -0.0827 0.2392 0.4046 0.049 Uiso 1 1 calc R . . . .
H9B H -0.1531 0.1549 0.4331 0.049 Uiso 1 1 calc R . . . .
C10 C -0.29896(12) 0.23866(8) 0.36572(12) 0.0385(8) Uani 1 1 d G . . . .
H10A H -0.3686 0.2029 0.4064 0.046 Uiso 1 1 calc R . . . .
H10B H -0.2975 0.2887 0.4173 0.046 Uiso 1 1 calc R . . . .


_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 O1 2.0775(18) . ?
Zn1 O2 2.0849(18) . ?
Zn1 O3 2.0851(18) . ?
Zn1 O4 2.0991(19) . ?
Zn1 O5 2.0987(18) 3_565 ?
Zn1 O6 2.1374(19) 3_566 ?
O1 C1 1.252(3) . ?
O2 C4 1.257(3) . ?
O3 C2 1.253(3) . ?
O4 C3 1.260(3) . ?
O5 Zn1 2.0987(18) 3_565 ?
O5 C4 1.253(3) . ?
O6 Zn1 2.1374(19) 3_566 ?
O6 C1 1.250(3) . ?
C1 C1 1.558(5) 3_566 ?
C2 C3 1.555(4) . ?
C2 O8 1.236(3) . ?
C3 O7 1.235(3) . ?
C4 C4 1.547(5) 3_565 ?
O9 H9C 0.8512 . ?
O9 H9D 0.8528 . ?
O10 H10C 0.8493 . ?
O10 H10D 0.8510 . ?
O11 H11A 0.8537 . ?
O11 H11B 0.8514 . ?
N1 H1 0.9900 . ?
N1 C6 1.4867 . ?
N1 C7 1.4898 . ?
N1 C9 1.4813 . ?
N2 H2 0.9900 . ?
N2 C5 1.4841 . ?
N2 C8 1.4872 . ?
N2 C10 1.4905 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.5134 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.5139 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C10 1.5095 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?

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
O1 Zn1 O2 100.40(7) . . ?
O1 Zn1 O3 159.63(8) . . ?
O1 Zn1 O4 89.99(7) . . ?
O1 Zn1 O5 102.72(7) . 3_565 ?
O1 Zn1 O6 79.24(7) . 3_566 ?
O2 Zn1 O3 92.89(7) . . ?
O2 Zn1 O4 166.32(7) . . ?
O2 Zn1 O5 79.94(7) . 3_565 ?
O2 Zn1 O6 90.06(7) . 3_566 ?
O3 Zn1 O4 79.70(7) . . ?
O3 Zn1 O5 94.70(7) . 3_565 ?
O3 Zn1 O6 85.43(7) . 3_566 ?
O4 Zn1 O6 100.71(8) . 3_566 ?
O5 Zn1 O4 89.14(7) 3_565 . ?
O5 Zn1 O6 170.00(7) 3_565 3_566 ?
C1 O1 Zn1 114.17(16) . . ?
C4 O2 Zn1 113.20(16) . . ?
C2 O3 Zn1 113.20(16) . . ?
C3 O4 Zn1 112.89(17) . . ?
C4 O5 Zn1 112.69(16) . 3_565 ?
C1 O6 Zn1 112.84(16) . 3_566 ?
O1 C1 C1 117.4(3) . 3_566 ?
O6 C1 O1 126.3(2) . . ?
O6 C1 C1 116.4(3) . 3_566 ?
O3 C2 C3 117.3(2) . . ?
O8 C2 O3 125.5(3) . . ?
O8 C2 C3 117.2(2) . . ?
O4 C3 C2 115.8(2) . . ?
O7 C3 O4 126.7(3) . . ?
O7 C3 C2 117.6(2) . . ?
O2 C4 C4 116.8(3) . 3_565 ?
O5 C4 O2 126.0(2) . . ?
O5 C4 C4 117.2(3) . 3_565 ?
H9C O9 H9D 109.8 . . ?
H10C O10 H10D 109.4 . . ?
H11A O11 H11B 109.4 . . ?
C6 N1 H1 109.0 . . ?
C6 N1 C7 109.4 . . ?
C7 N1 H1 109.0 . . ?
C9 N1 H1 109.0 . . ?
C9 N1 C6 110.0 . . ?
C9 N1 C7 110.4 . . ?
C5 N2 H2 109.1 . . ?
C5 N2 C8 110.3 . . ?
C5 N2 C10 110.2 . . ?
C8 N2 H2 109.1 . . ?
C8 N2 C10 109.2 . . ?
C10 N2 H2 109.1 . . ?
N2 C5 H5A 110.0 . . ?
N2 C5 H5B 110.0 . . ?
N2 C5 C6 108.6 . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
N1 C6 C5 108.0 . . ?
N1 C6 H6A 110.1 . . ?
N1 C6 H6B 110.1 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N1 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
N1 C7 C8 108.5 . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
N2 C8 C7 108.3 . . ?
N2 C8 H8A 110.0 . . ?
N2 C8 H8B 110.0 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N1 C9 H9A 110.0 . . ?
N1 C9 H9B 110.0 . . ?
N1 C9 C10 108.6 . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
N2 C10 C9 108.2 . . ?
N2 C10 H10A 110.1 . . ?
N2 C10 H10B 110.1 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9C O6 0.85 2.03 2.863(3) 164.7 3_566
O10 H10C O7 0.85 1.99 2.834(3) 173.1 .
O10 H10D O3 0.85 2.18 2.989(3) 157.7 2_545
O11 H11A O3 0.85 2.00 2.834(3) 164.0 3_665
O11 H11B O8 0.85 1.93 2.753(3) 162.1 .
N1 H1 O10 0.99 1.87 2.726(2) 142.9 .
N2 H2 O7 0.99 2.19 2.942(2) 131.9 1_455
N2 H2 O8 0.99 1.83 2.690(2) 143.6 1_455
C6 H6B O5 0.98 2.47 3.031(2) 115.9 3_565
C7 H7A O11 0.98 2.31 3.171(3) 146.3 2_545

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 O1 C1 O6 -179.1(2) . . . . ?
Zn1 O1 C1 C1 1.2(3) . . . 3_566 ?
Zn1 O2 C4 O5 -177.3(2) . . . . ?
Zn1 O2 C4 C4 3.0(3) . . . 3_565 ?
Zn1 O3 C2 C3 -0.5(3) . . . . ?
Zn1 O3 C2 O8 177.5(3) . . . . ?
Zn1 O4 C3 C2 11.9(3) . . . . ?
Zn1 O4 C3 O7 -168.4(2) . . . . ?
Zn1 O5 C4 O2 -177.1(2) 3_565 . . . ?
Zn1 O5 C4 C4 2.5(3) 3_565 . . 3_565 ?
Zn1 O6 C1 O1 -178.9(2) 3_566 . . . ?
Zn1 O6 C1 C1 0.8(3) 3_566 . . 3_566 ?
O3 C2 C3 O4 -8.1(4) . . . . ?
O3 C2 C3 O7 172.2(3) . . . . ?
O8 C2 C3 O4 173.7(3) . . . . ?
O8 C2 C3 O7 -6.0(4) . . . . ?
N1 C7 C8 N2 -11.5 . . . . ?
N1 C9 C10 N2 -14.0 . . . . ?
N2 C5 C6 N1 -13.2 . . . . ?
C5 N2 C8 C7 67.2 . . . . ?
C5 N2 C10 C9 -51.8 . . . . ?
C6 N1 C7 C8 -54.0 . . . . ?
C6 N1 C9 C10 69.0 . . . . ?
C7 N1 C6 C5 68.8 . . . . ?
C7 N1 C9 C10 -51.8 . . . . ?
C8 N2 C5 C6 -52.5 . . . . ?
C8 N2 C10 C9 69.5 . . . . ?
C9 N1 C6 C5 -52.6 . . . . ?
C9 N1 C7 C8 67.2 . . . . ?
C10 N2 C5 C6 68.1 . . . . ?
C10 N2 C8 C7 -53.9 . . . . ?

_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 1.059
_oxdiff_exptl_absorpt_empirical_full_min 0.941
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnOH_240K
_database_code_depnum_ccdc_archive 'CCDC 1582485'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2017-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 O8 Zn, 3(H2 O), C6 H14 N2'
_chemical_formula_sum            'C10 H20 N2 O11 Zn'
_chemical_formula_weight         409.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H20 N2 O11 Zn1'
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.418(3)
_cell_length_b                   16.794(5)
_cell_length_c                   9.790(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.43(3)
_cell_angle_gamma                90
_cell_volume                     1548.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4875
_cell_measurement_temperature    240.0(2)
_cell_measurement_theta_max      28.1210
_cell_measurement_theta_min      2.4570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0594
1 1 0 0.0721
0 2 -1 0.1119
0 -1 0 0.0594
-1 1 0 0.0827
-1 5 -3 0.1212
-1 -1 0 0.0984
0 1 0 0.0739
0 1 -5 0.1727
0 -1 5 0.0918
0 -5 -2 0.1196

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.133
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0021 -1.0055 0.0056 0.0855 -0.0100 -0.0094
1.0022 1.0092 0.0019 0.0360 -0.0789 -0.0025
0.0043 2.0157 -0.9993 -0.0431 -0.0667 0.0787
-0.0000 -1.0073 0.0018 0.0248 0.0344 -0.0034
-1.0021 1.0055 -0.0056 -0.0855 0.0100 0.0094
-0.9833 5.0260 -3.0039 -0.1646 -0.1211 0.2387
-1.0022 -1.0092 -0.0019 -0.0360 0.0789 0.0025
0.0000 1.0073 -0.0018 -0.0248 -0.0344 0.0034
0.0312 0.9926 -4.9868 0.0087 -0.0234 0.3628
-0.0312 -0.9926 4.9868 -0.0087 0.0234 -0.3628
0.0123 -5.0426 -1.9848 0.1374 0.1765 0.1266

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11739
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.995
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         2.409
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_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    -64.00  43.00   1.00    9.17    --   12.31 -57.00  90.00  107
  2  ω    -69.00  47.00   1.00    9.17    --   12.31 -77.00  30.00  116
  3  ω    -25.00  30.00   1.00    9.17    --  -13.41 -99.00 -90.00   55
  4  ω     35.00  76.00   1.00    9.17    --   12.31 178.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0606862000
_diffrn_orient_matrix_UB_12      -0.0246211000
_diffrn_orient_matrix_UB_13      -0.0062724000
_diffrn_orient_matrix_UB_21      -0.0442737000
_diffrn_orient_matrix_UB_22      -0.0341738000
_diffrn_orient_matrix_UB_23      -0.0023800000
_diffrn_orient_matrix_UB_31      -0.0056941000
_diffrn_orient_matrix_UB_32      0.0032695000
_diffrn_orient_matrix_UB_33      -0.0721425000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2465
_reflns_number_total             3039
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.077
_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)+(0.0250P)²+1.1270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0731
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O9(H9C,H9D), O10(H10C,H10D), O11(H11A,H11B,N1,N2,C5,C6,C7,C8,C9,C10)
2.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.09888(3) 0.45398(2) 0.25133(3) 0.02332(10) Uani 1 1 d . . . . .
O1 O -0.07822(18) 0.44071(11) 0.37185(17) 0.0289(4) Uani 1 1 d . . . . .
O2 O 0.04338(19) 0.55716(10) 0.14422(17) 0.0268(4) Uani 1 1 d . . . . .
O3 O 0.31131(18) 0.46196(11) 0.19800(18) 0.0282(4) Uani 1 1 d . . . . .
O4 O 0.17174(18) 0.34143(11) 0.31356(18) 0.0289(4) Uani 1 1 d . . . . .
O5 O -0.03033(18) 0.59579(10) -0.06424(17) 0.0264(4) Uani 1 1 d . . . . .
O6 O -0.16035(18) 0.47596(11) 0.57473(17) 0.0288(4) Uani 1 1 d . . . . .
C1 C -0.0686(2) 0.47588(15) 0.4843(2) 0.0212(5) Uani 1 1 d . . . . .
C2 C 0.3788(3) 0.39829(17) 0.2156(3) 0.0294(6) Uani 1 1 d . . . . .
C3 C 0.2955(3) 0.32655(17) 0.2743(3) 0.0290(6) Uani 1 1 d . . . . .
C4 C 0.0040(3) 0.54401(14) 0.0232(2) 0.0208(5) Uani 1 1 d . . . . .
O7 O 0.3560(2) 0.26114(12) 0.2783(2) 0.0500(6) Uani 1 1 d . . . . .
O8 O 0.5041(2) 0.38700(14) 0.1878(3) 0.0645(8) Uani 1 1 d . . . . .
O9 O 0.4410(2) 0.58150(17) 0.4873(3) 0.0607(7) Uani 1 1 d . . . . .
H9C H 0.3597 0.5685 0.4546 0.091 Uiso 1 1 d G . . . .
H9D H 0.4441 0.5735 0.5732 0.091 Uiso 1 1 d G . . . .
O10 O 0.1528(2) 0.13922(14) 0.3149(3) 0.0495(6) Uani 1 1 d . . . . .
H10C H 0.2184 0.1728 0.3014 0.074 Uiso 1 1 d G . . . .
H10D H 0.1856 0.0923 0.3068 0.074 Uiso 1 1 d G . . . .
O11 O 0.67906(16) 0.50302(13) 0.0850(2) 0.0614(7) Uani 1 1 d . . . . .
H11A H 0.6656 0.5095 -0.0008 0.092 Uiso 1 1 d G . . . .
H11B H 0.6116 0.4752 0.1164 0.092 Uiso 1 1 d G . . . .
N1 N -0.11858(10) 0.17443(5) 0.23202(13) 0.0300(5) Uani 1 1 d G . . . .
H1 H -0.0304 0.1424 0.2368 0.036 Uiso 1 1 calc R . . . .
N2 N -0.33877(9) 0.25445(6) 0.22040(14) 0.0281(5) Uani 1 1 d G . . . .
H2 H -0.4268 0.2867 0.2161 0.034 Uiso 1 1 calc R . . . .
C5 C -0.22350(10) 0.29896(6) 0.15324(13) 0.0314(6) Uani 1 1 d G . . . .
H5A H -0.1984 0.3464 0.2068 0.038 Uiso 1 1 calc R . . . .
H5B H -0.2554 0.3161 0.0618 0.038 Uiso 1 1 calc R . . . .
C6 C -0.09554(10) 0.24485(6) 0.14303(9) 0.0330(7) Uani 1 1 d G . . . .
H6A H -0.0842 0.2278 0.0482 0.040 Uiso 1 1 calc R . . . .
H6B H -0.0093 0.2732 0.1729 0.040 Uiso 1 1 calc R . . . .
C7 C -0.23575(11) 0.12473(6) 0.17246(15) 0.0327(7) Uani 1 1 d G . . . .
H7A H -0.2581 0.0812 0.2350 0.039 Uiso 1 1 calc R . . . .
H7B H -0.2068 0.1016 0.0856 0.039 Uiso 1 1 calc R . . . .
C8 C -0.36502(10) 0.17724(7) 0.14959(12) 0.0342(7) Uani 1 1 d G . . . .
H8A H -0.3817 0.1862 0.0516 0.041 Uiso 1 1 calc R . . . .
H8B H -0.4492 0.1514 0.1862 0.041 Uiso 1 1 calc R . . . .
C9 C -0.15368(12) 0.20084(9) 0.37149(10) 0.0435(8) Uani 1 1 d G . . . .
H9A H -0.0828 0.2393 0.4051 0.052 Uiso 1 1 calc R . . . .
H9B H -0.1532 0.1552 0.4338 0.052 Uiso 1 1 calc R . . . .
C10 C -0.29911(12) 0.23886(8) 0.36629(12) 0.0409(8) Uani 1 1 d G . . . .
H10A H -0.3687 0.2032 0.4070 0.049 Uiso 1 1 calc R . . . .
H10B H -0.2976 0.2889 0.4178 0.049 Uiso 1 1 calc R . . . .


_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 O1 2.0790(18) . ?
Zn1 O2 2.0852(18) . ?
Zn1 O3 2.0845(18) . ?
Zn1 O4 2.0961(19) . ?
Zn1 O5 2.1002(18) 3_565 ?
Zn1 O6 2.1379(18) 3_566 ?
O1 C1 1.251(3) . ?
O2 C4 1.252(3) . ?
O3 C2 1.254(3) . ?
O4 C3 1.261(3) . ?
O5 Zn1 2.1002(18) 3_565 ?
O5 C4 1.257(3) . ?
O6 Zn1 2.1379(18) 3_566 ?
O6 C1 1.252(3) . ?
C1 C1 1.549(5) 3_566 ?
C2 C3 1.555(4) . ?
C2 O8 1.232(3) . ?
C3 O7 1.238(3) . ?
C4 C4 1.548(5) 3_565 ?
O9 H9C 0.8516 . ?
O9 H9D 0.8520 . ?
O10 H10C 0.8503 . ?
O10 H10D 0.8506 . ?
O11 H11A 0.8530 . ?
O11 H11B 0.8519 . ?
N1 H1 0.9900 . ?
N1 C6 1.4880 . ?
N1 C7 1.4907 . ?
N1 C9 1.4808 . ?
N2 H2 0.9900 . ?
N2 C5 1.4850 . ?
N2 C8 1.4881 . ?
N2 C10 1.4904 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.5146 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.5154 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C10 1.5109 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?

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
O1 Zn1 O2 100.36(7) . . ?
O1 Zn1 O3 159.66(7) . . ?
O1 Zn1 O4 89.99(7) . . ?
O1 Zn1 O5 102.64(7) . 3_565 ?
O1 Zn1 O6 79.17(7) . 3_566 ?
O2 Zn1 O4 166.32(7) . . ?
O2 Zn1 O5 79.89(7) . 3_565 ?
O2 Zn1 O6 90.15(7) . 3_566 ?
O3 Zn1 O2 92.91(7) . . ?
O3 Zn1 O4 79.72(7) . . ?
O3 Zn1 O5 94.78(7) . 3_565 ?
O3 Zn1 O6 85.50(7) . 3_566 ?
O4 Zn1 O5 89.19(7) . 3_565 ?
O4 Zn1 O6 100.64(8) . 3_566 ?
O5 Zn1 O6 170.04(7) 3_565 3_566 ?
C1 O1 Zn1 114.05(15) . . ?
C4 O2 Zn1 113.20(15) . . ?
C2 O3 Zn1 113.39(16) . . ?
C3 O4 Zn1 112.85(16) . . ?
C4 O5 Zn1 112.77(15) . 3_565 ?
C1 O6 Zn1 112.69(16) . 3_566 ?
O1 C1 O6 125.9(2) . . ?
O1 C1 C1 117.6(3) . 3_566 ?
O6 C1 C1 116.5(3) . 3_566 ?
O3 C2 C3 116.9(2) . . ?
O8 C2 O3 125.9(3) . . ?
O8 C2 C3 117.2(2) . . ?
O4 C3 C2 115.9(2) . . ?
O7 C3 O4 126.5(3) . . ?
O7 C3 C2 117.6(2) . . ?
O2 C4 O5 126.0(2) . . ?
O2 C4 C4 117.2(3) . 3_565 ?
O5 C4 C4 116.8(3) . 3_565 ?
H9C O9 H9D 109.8 . . ?
H10C O10 H10D 109.5 . . ?
H11A O11 H11B 109.4 . . ?
C6 N1 H1 109.0 . . ?
C6 N1 C7 109.5 . . ?
C7 N1 H1 109.0 . . ?
C9 N1 H1 109.0 . . ?
C9 N1 C6 109.9 . . ?
C9 N1 C7 110.4 . . ?
C5 N2 H2 109.1 . . ?
C5 N2 C8 110.3 . . ?
C5 N2 C10 110.1 . . ?
C8 N2 H2 109.1 . . ?
C8 N2 C10 109.2 . . ?
C10 N2 H2 109.1 . . ?
N2 C5 H5A 110.0 . . ?
N2 C5 H5B 110.0 . . ?
N2 C5 C6 108.6 . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
N1 C6 C5 108.1 . . ?
N1 C6 H6A 110.1 . . ?
N1 C6 H6B 110.1 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N1 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
N1 C7 C8 108.4 . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
N2 C8 C7 108.3 . . ?
N2 C8 H8A 110.0 . . ?
N2 C8 H8B 110.0 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N1 C9 H9A 110.0 . . ?
N1 C9 H9B 110.0 . . ?
N1 C9 C10 108.6 . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
N2 C10 C9 108.2 . . ?
N2 C10 H10A 110.1 . . ?
N2 C10 H10B 110.1 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9C O6 0.85 2.03 2.865(3) 165.0 3_566
O10 H10C O7 0.85 1.99 2.831(3) 173.1 .
O10 H10D O3 0.85 2.19 2.999(3) 158.9 2_545
O11 H11A O3 0.85 2.01 2.836(3) 163.9 3_665
O11 H11B O8 0.85 1.94 2.758(3) 162.1 .
N1 H1 O10 0.99 1.87 2.727(2) 143.0 .
N2 H2 O7 0.99 2.19 2.946(2) 131.9 1_455
N2 H2 O8 0.99 1.83 2.688(2) 143.7 1_455
C6 H6B O5 0.98 2.48 3.035(2) 115.9 3_565
C7 H7A O11 0.98 2.31 3.169(3) 146.3 2_545

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 O1 C1 O6 -179.1(2) . . . . ?
Zn1 O1 C1 C1 1.1(3) . . . 3_566 ?
Zn1 O2 C4 O5 -177.39(19) . . . . ?
Zn1 O2 C4 C4 2.9(3) . . . 3_565 ?
Zn1 O3 C2 C3 -0.7(3) . . . . ?
Zn1 O3 C2 O8 177.6(3) . . . . ?
Zn1 O4 C3 C2 11.8(3) . . . . ?
Zn1 O4 C3 O7 -168.4(2) . . . . ?
Zn1 O5 C4 O2 -177.22(19) 3_565 . . . ?
Zn1 O5 C4 C4 2.5(3) 3_565 . . 3_565 ?
Zn1 O6 C1 O1 -179.0(2) 3_566 . . . ?
Zn1 O6 C1 C1 0.8(3) 3_566 . . 3_566 ?
O3 C2 C3 O4 -7.8(4) . . . . ?
O3 C2 C3 O7 172.3(3) . . . . ?
O8 C2 C3 O4 173.8(3) . . . . ?
O8 C2 C3 O7 -6.1(4) . . . . ?
N1 C7 C8 N2 -11.5 . . . . ?
N1 C9 C10 N2 -14.0 . . . . ?
N2 C5 C6 N1 -13.2 . . . . ?
C5 N2 C8 C7 67.2 . . . . ?
C5 N2 C10 C9 -51.8 . . . . ?
C6 N1 C7 C8 -54.0 . . . . ?
C6 N1 C9 C10 69.0 . . . . ?
C7 N1 C6 C5 68.8 . . . . ?
C7 N1 C9 C10 -51.8 . . . . ?
C8 N2 C5 C6 -52.5 . . . . ?
C8 N2 C10 C9 69.5 . . . . ?
C9 N1 C6 C5 -52.6 . . . . ?
C9 N1 C7 C8 67.2 . . . . ?
C10 N2 C5 C6 68.0 . . . . ?
C10 N2 C8 C7 -53.9 . . . . ?

_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 1.052
_oxdiff_exptl_absorpt_empirical_full_min 0.942
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnO_300K
_database_code_depnum_ccdc_archive 'CCDC 1582468'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2017-07-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 O8 Zn, C6 H14 N2'
_chemical_formula_sum            'C10 H14 N2 O8 Zn'
_chemical_formula_weight         355.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H14 N2 O8 Zn1 '
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.638(3)
_cell_length_b                   17.163(5)
_cell_length_c                   9.524(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.32(3)
_cell_angle_gamma                90
_cell_volume                     1246.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1327
_cell_measurement_temperature    300.0(2)
_cell_measurement_theta_max      20.7620
_cell_measurement_theta_min      2.4150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.016
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             728
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -5 0 0.0606
-5 -4 -5 0.0968
0 -1 -5 0.1718
-1 0 5 0.0969
0 1 0 0.0612
-1 -5 -2 0.1105
-1 -5 0 0.0871
1 1 0 0.0723
5 -4 0 0.0939
-5 4 0 0.0672
-5 4 -3 0.1005
1 -5 0 0.0974
-2 -5 -3 0.1035
3 5 -5 0.1553

_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.139
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.0062 -4.9948 -0.0024 0.1054 -0.3314 0.0044
-5.0004 -3.9964 -5.0045 0.3236 -0.4065 0.3651
0.0024 -1.0020 -5.0022 0.0199 -0.0329 0.3735
-1.0035 0.0033 5.0017 0.0313 -0.0553 -0.3740
0.0014 0.9994 0.0003 0.0240 0.0335 -0.0029
-1.0052 -4.9974 -2.0026 -0.0274 -0.2218 0.1595
-1.0067 -4.9963 -0.0019 -0.0449 -0.2221 0.0113
1.0011 0.9986 0.0006 -0.0511 0.0881 0.0005
4.9931 -4.0016 -0.0000 -0.4719 0.1393 0.0290
-4.9931 4.0016 0.0000 0.4719 -0.1393 -0.0290
-4.9908 4.0001 -3.0011 0.4982 -0.1389 0.1933
0.9928 -4.9979 -0.0014 -0.1953 -0.1128 0.0182
-2.0041 -4.9971 -3.0033 0.0565 -0.2763 0.2301
3.0100 4.9922 -4.9995 -0.0615 0.3320 0.3662

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.1167
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8700
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.999
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.449
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_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    -64.00  43.00   1.00    9.17    --   12.31 -57.00  90.00  107
  2  ω    -69.00  47.00   1.00    9.17    --   12.31 -77.00  30.00  116
  3  ω    -25.00  30.00   1.00    9.17    --  -13.41 -99.00 -90.00   55
  4  ω     35.00  76.00   1.00    9.17    --   12.31 178.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0751594000
_diffrn_orient_matrix_UB_12      0.0241426000
_diffrn_orient_matrix_UB_13      -0.0088438000
_diffrn_orient_matrix_UB_21      0.0546840000
_diffrn_orient_matrix_UB_22      0.0334282000
_diffrn_orient_matrix_UB_23      -0.0000984000
_diffrn_orient_matrix_UB_31      0.0034654000
_diffrn_orient_matrix_UB_32      -0.0029237000
_diffrn_orient_matrix_UB_33      -0.0740727000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1242
_reflns_number_total             2454
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1556
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      0.975
_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)+(0.0590P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1423
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.15007(10) 0.54810(4) 0.76077(7) 0.0446(3) Uani 1 1 d . . . . .
O2 O 0.0505(6) 0.4482(2) 0.8504(4) 0.0562(12) Uani 1 1 d . . . . .
O1 O -0.0747(5) 0.5675(2) 0.6200(4) 0.0505(12) Uani 1 1 d . . . . .
O3 O 0.4162(6) 0.5402(3) 0.8100(4) 0.0527(12) Uani 1 1 d . . . . .
O4 O 0.2265(6) 0.6594(2) 0.7058(4) 0.0516(12) Uani 1 1 d . . . . .
O5 O -0.0895(6) 0.4096(2) 1.0386(4) 0.0487(11) Uani 1 1 d . . . . .
O6 O -0.2025(5) 0.5252(2) 0.4160(4) 0.0458(11) Uani 1 1 d . . . . .
O7 O 0.4469(7) 0.7407(3) 0.7530(6) 0.0784(16) Uani 1 1 d . . . . .
O8 O 0.6492(6) 0.6192(3) 0.8439(5) 0.0749(16) Uani 1 1 d . . . . .
C1 C -0.0784(7) 0.5267(3) 0.5101(6) 0.0388(15) Uani 1 1 d . . . . .
C2 C 0.4957(10) 0.6054(5) 0.8080(6) 0.0537(19) Uani 1 1 d . . . . .
C3 C 0.3806(10) 0.6746(4) 0.7527(6) 0.0514(18) Uani 1 1 d . . . . .
C4 C -0.0088(8) 0.4585(4) 0.9693(6) 0.0441(16) Uani 1 1 d . . . . .
C5 C -0.0626(9) 0.7534(4) 0.8998(7) 0.0570(19) Uani 1 1 d . . . . .
H5A H -0.0139 0.7048 0.8673 0.068 Uiso 1 1 calc R . . . .
H5B H -0.1066 0.7446 0.9919 0.068 Uiso 1 1 calc R . . . .
C6 C 0.0775(9) 0.8153(4) 0.9089(7) 0.063(2) Uani 1 1 d . . . . .
H6A H 0.0899 0.8358 1.0039 0.075 Uiso 1 1 calc R . . . .
H6B H 0.1891 0.7931 0.8858 0.075 Uiso 1 1 calc R . . . .
C7 C -0.1365(9) 0.9154(4) 0.8492(8) 0.068(2) Uani 1 1 d . . . . .
H7A H -0.1704 0.9564 0.7829 0.081 Uiso 1 1 calc R . . . .
H7B H -0.1190 0.9386 0.9418 0.081 Uiso 1 1 calc R . . . .
C8 C -0.2798(9) 0.8548(4) 0.8502(7) 0.0537(18) Uani 1 1 d . . . . .
H8A H -0.3198 0.8490 0.9444 0.064 Uiso 1 1 calc R . . . .
H8B H -0.3787 0.8705 0.7881 0.064 Uiso 1 1 calc R . . . .
C9 C 0.0105(10) 0.8471(4) 0.6640(6) 0.070(2) Uani 1 1 d . . . . .
H9A H 0.1183 0.8213 0.6415 0.084 Uiso 1 1 calc R . . . .
H9B H -0.0128 0.8888 0.5968 0.084 Uiso 1 1 calc R . . . .
C10 C -0.1427(9) 0.7884(4) 0.6572(6) 0.0559(19) Uani 1 1 d . . . . .
H10A H -0.2369 0.8073 0.5935 0.067 Uiso 1 1 calc R . . . .
H10B H -0.1035 0.7386 0.6226 0.067 Uiso 1 1 calc R . . . .
N1 N 0.0277(7) 0.8791(3) 0.8088(5) 0.0494(14) Uani 1 1 d . . . . .
H1 H 0.1207 0.9185 0.8133 0.059 Uiso 1 1 calc R . . . .
N2 N -0.2063(6) 0.7791(3) 0.8011(5) 0.0438(13) Uani 1 1 d . . . . .
H2 H -0.2992 0.7396 0.7983 0.053 Uiso 1 1 calc R . . . .


_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 O2 2.080(4) . ?
Zn1 O1 2.142(4) . ?
Zn1 O3 2.064(4) . ?
Zn1 O4 2.073(4) . ?
Zn1 O5 2.120(4) 3_567 ?
Zn1 O6 2.158(4) 3_566 ?
O2 C4 1.256(7) . ?
O1 C1 1.258(7) . ?
O3 C2 1.274(8) . ?
O4 C3 1.262(7) . ?
O5 Zn1 2.119(4) 3_567 ?
O5 C4 1.251(7) . ?
O6 Zn1 2.158(4) 3_566 ?
O6 C1 1.266(6) . ?
O7 C3 1.241(8) . ?
O8 C2 1.225(7) . ?
C1 C1 1.530(11) 3_566 ?
C2 C3 1.553(10) . ?
C4 C4 1.543(12) 3_567 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.508(9) . ?
C5 N2 1.470(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N1 1.486(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.511(9) . ?
C7 N1 1.472(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N2 1.501(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.542(9) . ?
C9 N1 1.483(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 N2 1.489(8) . ?
N1 H1 0.9800 . ?
N2 H2 0.9800 . ?

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
O2 Zn1 O1 94.94(18) . . ?
O2 Zn1 O5 78.94(15) . 3_567 ?
O2 Zn1 O6 85.91(16) . 3_566 ?
O1 Zn1 O6 77.30(15) . 3_566 ?
O3 Zn1 O2 103.36(18) . . ?
O3 Zn1 O1 153.57(17) . . ?
O3 Zn1 O4 80.22(18) . . ?
O3 Zn1 O5 94.65(16) . 3_567 ?
O3 Zn1 O6 85.06(16) . 3_566 ?
O4 Zn1 O2 168.11(17) . . ?
O4 Zn1 O1 85.77(17) . . ?
O4 Zn1 O5 89.52(16) . 3_567 ?
O4 Zn1 O6 105.79(16) . 3_566 ?
O5 Zn1 O1 107.60(16) 3_567 . ?
O5 Zn1 O6 164.37(16) 3_567 3_566 ?
C4 O2 Zn1 114.4(4) . . ?
C1 O1 Zn1 114.4(4) . . ?
C2 O3 Zn1 113.8(4) . . ?
C3 O4 Zn1 111.9(4) . . ?
C4 O5 Zn1 112.7(4) . 3_567 ?
C1 O6 Zn1 113.6(4) . 3_566 ?
O1 C1 O6 125.5(5) . . ?
O1 C1 C1 117.2(7) . 3_566 ?
O6 C1 C1 117.2(7) . 3_566 ?
O3 C2 C3 114.6(6) . . ?
O8 C2 O3 128.0(7) . . ?
O8 C2 C3 117.4(7) . . ?
O4 C3 C2 117.4(6) . . ?
O7 C3 O4 124.2(7) . . ?
O7 C3 C2 118.4(6) . . ?
O2 C4 C4 116.3(8) . 3_567 ?
O5 C4 O2 126.5(6) . . ?
O5 C4 C4 117.0(7) . 3_567 ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
N2 C5 H5A 109.9 . . ?
N2 C5 H5B 109.9 . . ?
N2 C5 C6 109.0(5) . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N1 C6 C5 109.1(5) . . ?
N1 C6 H6A 109.9 . . ?
N1 C6 H6B 109.9 . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
N1 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
N1 C7 C8 109.7(5) . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N2 C8 C7 108.1(5) . . ?
N2 C8 H8A 110.1 . . ?
N2 C8 H8B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
N1 C9 H9A 110.1 . . ?
N1 C9 H9B 110.1 . . ?
N1 C9 C10 107.9(5) . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
N2 C10 C9 108.6(5) . . ?
N2 C10 H10A 110.0 . . ?
N2 C10 H10B 110.0 . . ?
C6 N1 H1 108.8 . . ?
C7 N1 C6 109.6(5) . . ?
C7 N1 C9 111.7(6) . . ?
C7 N1 H1 108.8 . . ?
C9 N1 C6 109.3(5) . . ?
C9 N1 H1 108.8 . . ?
C5 N2 C8 109.9(5) . . ?
C5 N2 C10 110.4(5) . . ?
C5 N2 H2 108.9 . . ?
C8 N2 H2 108.9 . . ?
C10 N2 C8 109.9(5) . . ?
C10 N2 H2 108.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5A O5 0.97 2.28 3.073(8) 138.2 3_567
C8 H8B O2 0.97 2.24 3.168(8) 158.6 2_456
N1 H1 O3 0.98 2.40 3.027(7) 120.9 2_556
N1 H1 O6 0.98 1.89 2.784(6) 150.7 4_676
N2 H2 O7 0.98 1.96 2.742(7) 134.8 1_455
N2 H2 O8 0.98 2.15 2.994(7) 142.9 1_455

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 O2 C4 O5 173.0(5) . . . . ?
Zn1 O2 C4 C4 -2.3(8) . . . 3_567 ?
Zn1 O1 C1 O6 175.9(4) . . . . ?
Zn1 O1 C1 C1 -2.7(8) . . . 3_566 ?
Zn1 O3 C2 O8 173.3(5) . . . . ?
Zn1 O3 C2 C3 -6.7(6) . . . . ?
Zn1 O4 C3 O7 -168.5(5) . . . . ?
Zn1 O4 C3 C2 14.0(7) . . . . ?
Zn1 O5 C4 O2 176.5(5) 3_567 . . . ?
Zn1 O5 C4 C4 -8.2(8) 3_567 . . 3_567 ?
Zn1 O6 C1 O1 176.9(5) 3_566 . . . ?
Zn1 O6 C1 C1 -4.5(8) 3_566 . . 3_566 ?
O3 C2 C3 O4 -5.2(8) . . . . ?
O3 C2 C3 O7 177.1(6) . . . . ?
O8 C2 C3 O4 174.7(6) . . . . ?
O8 C2 C3 O7 -2.9(9) . . . . ?
C5 C6 N1 C7 62.7(7) . . . . ?
C5 C6 N1 C9 -59.9(7) . . . . ?
C6 C5 N2 C8 -58.7(7) . . . . ?
C6 C5 N2 C10 62.8(7) . . . . ?
C7 C8 N2 C5 62.8(7) . . . . ?
C7 C8 N2 C10 -59.0(6) . . . . ?
C8 C7 N1 C6 -58.3(7) . . . . ?
C8 C7 N1 C9 62.9(7) . . . . ?
C9 C10 N2 C5 -57.4(7) . . . . ?
C9 C10 N2 C8 64.0(7) . . . . ?
C10 C9 N1 C6 64.3(7) . . . . ?
C10 C9 N1 C7 -57.1(7) . . . . ?
N1 C7 C8 N2 -3.2(8) . . . . ?
N1 C9 C10 N2 -5.6(8) . . . . ?
N2 C5 C6 N1 -3.3(8) . . . . ?

_olex2_date_sample_data_collection 2016-01-25
_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 1.850
_oxdiff_exptl_absorpt_empirical_full_min 0.408
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnOH_120K
_database_code_depnum_ccdc_archive 'CCDC 1582471'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2017-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 O16 Zn2, 2(C6 H14 N2), 6(H2 O)'
_chemical_formula_sum            'C20 H40 N4 O22 Zn2'
_chemical_formula_weight         819.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H40 N4 O22 Zn2'
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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.389(3)
_cell_length_b                   16.657(5)
_cell_length_c                   9.816(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.30(3)
_cell_angle_gamma                90
_cell_volume                     1534.8(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5977
_cell_measurement_temperature    119.98(11)
_cell_measurement_theta_max      28.8870
_cell_measurement_theta_min      2.4710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0594
1 1 0 0.0721
0 2 -1 0.1119
0 -1 0 0.0594
-1 1 0 0.0827
-1 5 -3 0.1212
-1 -1 0 0.0984
0 1 0 0.0739
0 1 -5 0.1727
0 -1 5 0.0918
0 -5 -2 0.1196

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.133
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9990 -0.9989 0.0020 0.0855 -0.0100 -0.0094
0.9996 0.9995 0.0002 0.0360 -0.0789 -0.0025
-0.0001 2.0027 -0.9998 -0.0431 -0.0667 0.0787
-0.0003 -0.9992 0.0009 0.0248 0.0344 -0.0034
-0.9990 0.9989 -0.0020 -0.0855 0.0100 0.0094
-0.9938 4.9969 -3.0036 -0.1646 -0.1211 0.2387
-0.9996 -0.9995 -0.0002 -0.0360 0.0789 0.0025
0.0003 0.9992 -0.0009 -0.0248 -0.0344 0.0034
0.0070 1.0012 -4.9977 0.0087 -0.0234 0.3628
-0.0070 -1.0012 4.9977 -0.0087 0.0234 -0.3628
0.0012 -4.9952 -1.9943 0.1374 0.1765 0.1266

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11946
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.075
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_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    -64.00  43.00   1.00    9.17    --   12.31 -57.00  90.00  107
  2  ω    -69.00  47.00   1.00    9.17    --   12.31 -77.00  30.00  116
  3  ω    -25.00  30.00   1.00    9.17    --  -13.41 -99.00 -90.00   55
  4  ω     35.00  76.00   1.00    9.17    --   12.31 178.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0608069000
_diffrn_orient_matrix_UB_12      -0.0248317000
_diffrn_orient_matrix_UB_13      -0.0066375000
_diffrn_orient_matrix_UB_21      -0.0444604000
_diffrn_orient_matrix_UB_22      -0.0344385000
_diffrn_orient_matrix_UB_23      -0.0022721000
_diffrn_orient_matrix_UB_31      -0.0058991000
_diffrn_orient_matrix_UB_32      0.0033667000
_diffrn_orient_matrix_UB_33      -0.0719335000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4792
_reflns_number_total             5294
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.533(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5294
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.050
_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)+(0.0260P)²+0.8130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.467(18)
 0.533(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O9A(H9AC,H9AD), O10A(H10E,H10F), O11A(H11A,H11B), O9B(H9BC,H9BD), O10B(H10G,
 H10H), O11B(H11C,H11D), O7B(O8B,O3B,O4B,C2B,C3B,O1B,O6B,C1B,O2B,O5B,C4B)
3.b Ternary CH refined with riding coordinates:
 N1A(H1A), N2A(H2A), N1B(H1B), N2B(H2B)
3.c Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,
 H9AB), C10A(H10A,H10B), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB),
 C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10C,H10D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Zn1A Zn 0.34890(7) 0.54625(3) 0.99465(6) 0.01316(18) Uani 1 1 d . . . . .
N1A N 0.1351(5) 0.8284(4) 0.9682(5) 0.0167(12) Uani 1 1 d . . . . .
H1A H 0.2226 0.8604 0.9652 0.020 Uiso 1 1 calc R . . . .
N2A N -0.0868(5) 0.7477(4) 0.9774(5) 0.0151(12) Uani 1 1 d . . . . .
H2A H -0.1744 0.7159 0.9816 0.018 Uiso 1 1 calc R . . . .
C5A C 0.0249(7) 0.6997(5) 0.9043(6) 0.0189(16) Uani 1 1 d . . . . .
H5AA H -0.0137 0.6792 0.8187 0.023 Uiso 1 1 calc R . . . .
H5AB H 0.0564 0.6546 0.9599 0.023 Uiso 1 1 calc R . . . .
C6A C 0.1499(7) 0.7568(5) 0.8786(6) 0.0182(15) Uani 1 1 d . . . . .
H6AA H 0.2395 0.7299 0.8988 0.022 Uiso 1 1 calc R . . . .
H6AB H 0.1490 0.7732 0.7838 0.022 Uiso 1 1 calc R . . . .
C7A C 0.0129(7) 0.8784(5) 0.9208(6) 0.0232(17) Uani 1 1 d . . . . .
H7AA H 0.0350 0.9043 0.8354 0.028 Uiso 1 1 calc R . . . .
H7AB H -0.0062 0.9197 0.9876 0.028 Uiso 1 1 calc R . . . .
C8A C -0.1178(7) 0.8245(5) 0.9014(7) 0.0218(17) Uani 1 1 d . . . . .
H8AA H -0.2015 0.8505 0.9374 0.026 Uiso 1 1 calc R . . . .
H8AB H -0.1351 0.8136 0.8054 0.026 Uiso 1 1 calc R . . . .
C9A C 0.1140(8) 0.7999(5) 1.1110(6) 0.0250(17) Uani 1 1 d . . . . .
H9AA H 0.1262 0.8442 1.1745 0.030 Uiso 1 1 calc R . . . .
H9AB H 0.1832 0.7587 1.1345 0.030 Uiso 1 1 calc R . . . .
C10A C -0.0360(7) 0.7664(5) 1.1184(6) 0.0199(15) Uani 1 1 d . . . . .
H10A H -0.0360 0.7181 1.1737 0.024 Uiso 1 1 calc R . . . .
H10B H -0.0985 0.8055 1.1595 0.024 Uiso 1 1 calc R . . . .
O9A O 0.6965(5) 0.4175(3) 1.2340(5) 0.0297(13) Uani 1 1 d . . . . .
H9AC H 0.6078 0.4215 1.2152 0.044 Uiso 1 1 d G . . . .
H9AD H 0.7297 0.4636 1.2550 0.044 Uiso 1 1 d G . . . .
O10A O 0.4102(5) 0.8586(3) 1.0590(5) 0.0240(11) Uani 1 1 d . . . . .
H10E H 0.4487 0.9041 1.0463 0.036 Uiso 1 1 d G . . . .
H10F H 0.4743 0.8224 1.0622 0.036 Uiso 1 1 d G . . . .
O11A O 0.9462(6) 0.4974(4) 0.8337(5) 0.0332(13) Uani 1 1 d . . . . .
H11A H 0.9356 0.5024 0.7478 0.050 Uiso 1 1 d G . . . .
H11B H 0.8981 0.5334 0.8731 0.050 Uiso 1 1 d G . . . .
O2A O 0.2953(4) 0.4424(2) 0.8885(3) 0.0131(10) Uani 1 1 d . . . . .
O5A O 0.2213(3) 0.4047(2) 0.6798(3) 0.0131(10) Uani 1 1 d . . . . .
C4A C 0.2550(5) 0.4572(3) 0.7675(5) 0.0131(13) Uani 1 1 d . . . . .
O6A O 0.0936(4) 0.5279(2) 1.3220(3) 0.0159(11) Uani 1 1 d . . . . .
O1A O 0.1717(4) 0.5593(2) 1.1160(3) 0.0181(11) Uani 1 1 d . . . . .
C1A C 0.1830(5) 0.5261(3) 1.2307(5) 0.0150(15) Uani 1 1 d . . . . .
O3A O 0.5642(4) 0.5355(2) 0.9447(3) 0.0156(10) Uani 1 1 d . . . . .
O4A O 0.4225(4) 0.6594(2) 1.0564(4) 0.0158(10) Uani 1 1 d . . . . .
O8A O 0.7679(4) 0.6041(2) 0.9683(4) 0.0235(9) Uani 1 1 d . . . . .
O7A O 0.6176(4) 0.7355(3) 1.0382(5) 0.0259(10) Uani 1 1 d . . . . .
C2A C 0.6360(6) 0.5964(4) 0.9770(5) 0.0157(13) Uani 1 1 d . . . . .
C3A C 0.5512(5) 0.6714(3) 1.0282(5) 0.0143(14) Uani 1 1 d . . . . .
Zn1B Zn 0.15412(7) 0.45513(3) 0.49306(6) 0.01303(18) Uani 1 1 d . . . . .
N1B N 0.3721(5) 0.1759(4) 0.5105(4) 0.0140(12) Uani 1 1 d . . . . .
H1B H 0.2847 0.1442 0.4986 0.017 Uiso 1 1 calc R . . . .
N2B N 0.5943(5) 0.2567(4) 0.5400(5) 0.0153(12) Uani 1 1 d . . . . .
H2B H 0.6809 0.2890 0.5518 0.018 Uiso 1 1 calc R . . . .
C5B C 0.4726(6) 0.3009(4) 0.5975(6) 0.0165(15) Uani 1 1 d . . . . .
H5BA H 0.4510 0.3477 0.5419 0.020 Uiso 1 1 calc R . . . .
H5BB H 0.4972 0.3190 0.6890 0.020 Uiso 1 1 calc R . . . .
C6B C 0.3431(7) 0.2460(4) 0.6010(6) 0.0198(15) Uani 1 1 d . . . . .
H6BA H 0.3275 0.2278 0.6934 0.024 Uiso 1 1 calc R . . . .
H6BB H 0.2587 0.2744 0.5688 0.024 Uiso 1 1 calc R . . . .
C7B C 0.4873(6) 0.1237(4) 0.5750(6) 0.0167(15) Uani 1 1 d . . . . .
H7BA H 0.5165 0.0826 0.5115 0.020 Uiso 1 1 calc R . . . .
H7BB H 0.4522 0.0977 0.6560 0.020 Uiso 1 1 calc R . . . .
C8B C 0.6144(7) 0.1790(5) 0.6123(6) 0.0164(15) Uani 1 1 d . . . . .
H8BA H 0.6190 0.1879 0.7100 0.020 Uiso 1 1 calc R . . . .
H8BB H 0.7029 0.1542 0.5854 0.020 Uiso 1 1 calc R . . . .
C9B C 0.4190(7) 0.2043(5) 0.3745(6) 0.0215(16) Uani 1 1 d . . . . .
H9BA H 0.3524 0.2439 0.3384 0.026 Uiso 1 1 calc R . . . .
H9BB H 0.4217 0.1596 0.3113 0.026 Uiso 1 1 calc R . . . .
C10B C 0.5679(7) 0.2416(4) 0.3908(6) 0.0180(14) Uani 1 1 d . . . . .
H10C H 0.6392 0.2053 0.3561 0.022 Uiso 1 1 calc R . . . .
H10D H 0.5725 0.2916 0.3404 0.022 Uiso 1 1 calc R . . . .
O9B O -0.1861(5) 0.5791(4) 0.2617(5) 0.0272(13) Uani 1 1 d . . . . .
H9BC H -0.1891 0.5816 0.1753 0.041 Uiso 1 1 d G . . . .
H9BD H -0.1030 0.5651 0.2890 0.041 Uiso 1 1 d G . . . .
O10B O 0.1071(5) 0.1374(3) 0.4257(5) 0.0241(11) Uani 1 1 d . . . . .
H10G H 0.0837 0.0884 0.4354 0.036 Uiso 1 1 d G . . . .
H10H H 0.0423 0.1674 0.4568 0.036 Uiso 1 1 d G . . . .
O11B O -0.4199(6) 0.5079(4) 0.6636(4) 0.0350(14) Uani 1 1 d . . . . .
H11C H -0.3584 0.4754 0.6330 0.052 Uiso 1 1 d G . . . .
H11D H -0.4068 0.5133 0.7491 0.052 Uiso 1 1 d G . . . .
O7B O -0.0966(2) 0.25734(11) 0.4801(2) 0.0256(11) Uani 1 1 d . . . . .
O8B O -0.24143(16) 0.38219(14) 0.5896(2) 0.0216(9) Uani 1 1 d G . . . .
O3B O -0.05787(13) 0.46214(10) 0.54999(16) 0.0154(10) Uani 1 1 d G . . . .
O4B O 0.07856(17) 0.34268(10) 0.42872(15) 0.0157(10) Uani 1 1 d G . . . .
C2B C -0.12215(14) 0.39546(11) 0.54527(17) 0.0128(13) Uani 1 1 d G . . . .
C3B C -0.04011(18) 0.32501(10) 0.47842(17) 0.0184(16) Uani 1 1 d G . . . .
O1B O 0.33067(15) 0.44037(12) 0.37286(16) 0.0153(11) Uani 1 1 d G . . . .
O6B O 0.4136(2) 0.47743(17) 0.16978(18) 0.0155(11) Uani 1 1 d G . . . .
C1B C 0.32046(19) 0.47606(14) 0.26231(16) 0.0121(14) Uani 1 1 d G . . . .
O2B O 0.21507(17) 0.55875(11) 0.59901(17) 0.0155(10) Uani 1 1 d G . . . .
O5B O 0.2844(2) 0.59789(16) 0.8090(2) 0.0162(11) Uani 1 1 d G . . . .
C4B C 0.25023(19) 0.54593(13) 0.72170(17) 0.0121(12) Uani 1 1 d G . . . .


_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
Zn1A O2A 2.076(4) . ?
Zn1A O1A 2.079(3) . ?
Zn1A O3A 2.098(4) . ?
Zn1A O4A 2.092(4) . ?
Zn1A O6B 2.143(3) 1_556 ?
Zn1A O5B 2.092(3) . ?
N1A H1A 0.9800 . ?
N1A C6A 1.490(9) . ?
N1A C7A 1.484(9) . ?
N1A C9A 1.498(8) . ?
N2A H2A 0.9800 . ?
N2A C5A 1.513(7) . ?
N2A C8A 1.507(9) . ?
N2A C10A 1.487(7) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.537(9) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.528(10) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.518(9) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
O9A H9AC 0.8519 . ?
O9A H9AD 0.8516 . ?
O10A H10E 0.8505 . ?
O10A H10F 0.8514 . ?
O11A H11A 0.8505 . ?
O11A H11B 0.8497 . ?
O2A C4A 1.264(5) . ?
O5A C4A 1.263(6) . ?
O5A Zn1B 2.101(4) . ?
C4A C4B 1.545(5) . ?
O6A C1A 1.243(5) . ?
O6A Zn1B 2.137(4) 1_556 ?
O1A C1A 1.257(6) . ?
C1A C1B 1.561(7) 1_556 ?
O3A C2A 1.255(6) . ?
O4A C3A 1.262(6) . ?
O8A C2A 1.249(6) . ?
O7A C3A 1.239(6) . ?
C2A C3A 1.570(7) . ?
Zn1B O6A 2.137(4) 1_554 ?
Zn1B O3B 2.0828(16) . ?
Zn1B O4B 2.0953(19) . ?
Zn1B O1B 2.0710(15) . ?
Zn1B O2B 2.0883(18) . ?
N1B H1B 0.9800 . ?
N1B C6B 1.496(8) . ?
N1B C7B 1.515(9) . ?
N1B C9B 1.492(7) . ?
N2B H2B 0.9800 . ?
N2B C5B 1.482(7) . ?
N2B C8B 1.485(9) . ?
N2B C10B 1.501(7) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6B 1.524(9) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.545(9) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.535(9) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
O9B H9BC 0.8491 . ?
O9B H9BD 0.8518 . ?
O10B H10G 0.8513 . ?
O10B H10H 0.8505 . ?
O11B H11C 0.8511 . ?
O11B H11D 0.8501 . ?
O7B C3B 1.2459 . ?
O8B C2B 1.2305 . ?
O3B C2B 1.2644 . ?
O4B C3B 1.2612 . ?
C2B C3B 1.5569 . ?
O1B C1B 1.2391 . ?
O6B Zn1A 2.143(3) 1_554 ?
O6B C1B 1.2752 . ?
C1B C1A 1.561(5) 1_554 ?
O2B C4B 1.2597 . ?
O5B C4B 1.2548 . ?

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
O2A Zn1A O1A 100.76(15) . . ?
O2A Zn1A O3A 92.03(14) . . ?
O2A Zn1A O4A 166.16(14) . . ?
O2A Zn1A O6B 91.01(16) . 1_556 ?
O2A Zn1A O5B 81.01(10) . . ?
O1A Zn1A O3A 158.48(14) . . ?
O1A Zn1A O4A 90.18(14) . . ?
O1A Zn1A O6B 79.19(16) . 1_556 ?
O1A Zn1A O5B 103.66(12) . . ?
O3A Zn1A O6B 83.39(15) . 1_556 ?
O4A Zn1A O3A 80.26(14) . . ?
O4A Zn1A O6B 99.41(15) . 1_556 ?
O4A Zn1A O5B 88.24(12) . . ?
O5B Zn1A O3A 95.34(11) . . ?
O5B Zn1A O6B 171.88(16) . 1_556 ?
C6A N1A H1A 109.2 . . ?
C6A N1A C9A 108.3(6) . . ?
C7A N1A H1A 109.2 . . ?
C7A N1A C6A 110.3(5) . . ?
C7A N1A C9A 110.7(5) . . ?
C9A N1A H1A 109.2 . . ?
C5A N2A H2A 109.0 . . ?
C8A N2A H2A 109.0 . . ?
C8A N2A C5A 110.0(5) . . ?
C10A N2A H2A 109.0 . . ?
C10A N2A C5A 110.0(5) . . ?
C10A N2A C8A 109.7(5) . . ?
N2A C5A H5AA 110.3 . . ?
N2A C5A H5AB 110.3 . . ?
N2A C5A C6A 106.9(5) . . ?
H5AA C5A H5AB 108.6 . . ?
C6A C5A H5AA 110.3 . . ?
C6A C5A H5AB 110.3 . . ?
N1A C6A C5A 108.5(4) . . ?
N1A C6A H6AA 110.0 . . ?
N1A C6A H6AB 110.0 . . ?
C5A C6A H6AA 110.0 . . ?
C5A C6A H6AB 110.0 . . ?
H6AA C6A H6AB 108.4 . . ?
N1A C7A H7AA 109.9 . . ?
N1A C7A H7AB 109.9 . . ?
N1A C7A C8A 108.8(6) . . ?
H7AA C7A H7AB 108.3 . . ?
C8A C7A H7AA 109.9 . . ?
C8A C7A H7AB 109.9 . . ?
N2A C8A C7A 106.9(6) . . ?
N2A C8A H8AA 110.3 . . ?
N2A C8A H8AB 110.3 . . ?
C7A C8A H8AA 110.3 . . ?
C7A C8A H8AB 110.3 . . ?
H8AA C8A H8AB 108.6 . . ?
N1A C9A H9AA 110.2 . . ?
N1A C9A H9AB 110.2 . . ?
N1A C9A C10A 107.7(5) . . ?
H9AA C9A H9AB 108.5 . . ?
C10A C9A H9AA 110.2 . . ?
C10A C9A H9AB 110.2 . . ?
N2A C10A C9A 108.1(5) . . ?
N2A C10A H10A 110.1 . . ?
N2A C10A H10B 110.1 . . ?
C9A C10A H10A 110.1 . . ?
C9A C10A H10B 110.1 . . ?
H10A C10A H10B 108.4 . . ?
H9AC O9A H9AD 109.4 . . ?
H10E O10A H10F 109.5 . . ?
H11A O11A H11B 109.3 . . ?
C4A O2A Zn1A 111.9(3) . . ?
C4A O5A Zn1B 112.5(3) . . ?
O2A C4A C4B 117.8(4) . . ?
O5A C4A O2A 124.7(5) . . ?
O5A C4A C4B 117.4(4) . . ?
C1A O6A Zn1B 112.4(3) . 1_556 ?
C1A O1A Zn1A 114.5(3) . . ?
O6A C1A O1A 126.2(5) . . ?
O6A C1A C1B 116.0(4) . 1_556 ?
O1A C1A C1B 117.8(4) . 1_556 ?
C2A O3A Zn1A 112.8(3) . . ?
C3A O4A Zn1A 113.0(3) . . ?
O3A C2A C3A 116.7(4) . . ?
O8A C2A O3A 126.4(5) . . ?
O8A C2A C3A 116.8(5) . . ?
O4A C3A C2A 116.1(4) . . ?
O7A C3A O4A 127.0(5) . . ?
O7A C3A C2A 116.9(4) . . ?
O5A Zn1B O6A 169.04(15) . 1_554 ?
O3B Zn1B O5A 93.34(10) . . ?
O3B Zn1B O6A 86.58(10) . 1_554 ?
O3B Zn1B O4B 79.16(6) . . ?
O3B Zn1B O2B 94.18(6) . . ?
O4B Zn1B O5A 89.90(11) . . ?
O4B Zn1B O6A 100.84(11) . 1_554 ?
O1B Zn1B O5A 102.78(11) . . ?
O1B Zn1B O6A 79.73(10) . 1_554 ?
O1B Zn1B O3B 160.32(8) . . ?
O1B Zn1B O4B 89.54(6) . . ?
O1B Zn1B O2B 99.67(7) . . ?
O2B Zn1B O5A 79.79(10) . . ?
O2B Zn1B O6A 89.28(12) . 1_554 ?
O2B Zn1B O4B 167.43(7) . . ?
C6B N1B H1B 109.1 . . ?
C6B N1B C7B 109.7(5) . . ?
C7B N1B H1B 109.1 . . ?
C9B N1B H1B 109.1 . . ?
C9B N1B C6B 110.2(5) . . ?
C9B N1B C7B 109.4(5) . . ?
C5B N2B H2B 109.0 . . ?
C5B N2B C8B 110.0(5) . . ?
C5B N2B C10B 110.1(5) . . ?
C8B N2B H2B 109.0 . . ?
C8B N2B C10B 109.7(5) . . ?
C10B N2B H2B 109.0 . . ?
N2B C5B H5BA 109.8 . . ?
N2B C5B H5BB 109.8 . . ?
N2B C5B C6B 109.4(6) . . ?
H5BA C5B H5BB 108.2 . . ?
C6B C5B H5BA 109.8 . . ?
C6B C5B H5BB 109.8 . . ?
N1B C6B C5B 107.4(5) . . ?
N1B C6B H6BA 110.2 . . ?
N1B C6B H6BB 110.2 . . ?
C5B C6B H6BA 110.2 . . ?
C5B C6B H6BB 110.2 . . ?
H6BA C6B H6BB 108.5 . . ?
N1B C7B H7BA 110.3 . . ?
N1B C7B H7BB 110.3 . . ?
N1B C7B C8B 107.3(6) . . ?
H7BA C7B H7BB 108.5 . . ?
C8B C7B H7BA 110.3 . . ?
C8B C7B H7BB 110.3 . . ?
N2B C8B C7B 108.4(5) . . ?
N2B C8B H8BA 110.0 . . ?
N2B C8B H8BB 110.0 . . ?
C7B C8B H8BA 110.0 . . ?
C7B C8B H8BB 110.0 . . ?
H8BA C8B H8BB 108.4 . . ?
N1B C9B H9BA 109.9 . . ?
N1B C9B H9BB 109.9 . . ?
N1B C9B C10B 108.8(5) . . ?
H9BA C9B H9BB 108.3 . . ?
C10B C9B H9BA 109.9 . . ?
C10B C9B H9BB 109.9 . . ?
N2B C10B C9B 107.4(4) . . ?
N2B C10B H10C 110.2 . . ?
N2B C10B H10D 110.2 . . ?
C9B C10B H10C 110.2 . . ?
C9B C10B H10D 110.2 . . ?
H10C C10B H10D 108.5 . . ?
H9BC O9B H9BD 109.7 . . ?
H10G O10B H10H 109.6 . . ?
H11C O11B H11D 109.4 . . ?
C2B O3B Zn1B 113.53(5) . . ?
C3B O4B Zn1B 112.8 . . ?
O8B C2B O3B 125.6 . . ?
O8B C2B C3B 118.5 . . ?
O3B C2B C3B 115.9 . . ?
O7B C3B O4B 126.6 . . ?
O7B C3B C2B 117.5 . . ?
O4B C3B C2B 115.9 . . ?
C1B O1B Zn1B 113.3 . . ?
C1B O6B Zn1A 113.24(8) . 1_554 ?
O1B C1B C1A 118.52(18) . 1_554 ?
O1B C1B O6B 126.3 . . ?
O6B C1B C1A 115.20(17) . 1_554 ?
C4B O2B Zn1B 113.5 . . ?
C4B O5B Zn1A 112.08(9) . . ?
O2B C4B C4A 116.44(18) . . ?
O5B C4B C4A 117.12(18) . . ?
O5B C4B O2B 126.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O9A 0.98 2.32 2.963(7) 122.6 2_657
N1A H1A O10A 0.98 1.97 2.759(7) 136.0 .
N2A H2A O8A 0.98 1.94 2.754(7) 138.4 1_455
N2A H2A O7A 0.98 2.07 2.859(6) 136.5 1_455
C6A H6AA O5B 0.97 2.41 3.018(8) 120.4 .
C7A H7AB O11A 0.97 2.24 3.137(10) 153.0 2_657
O9A H9AC O6B 0.85 2.09 2.894(6) 157.9 1_556
O9A H9AD O9B 0.85 2.08 2.919(5) 167.8 1_656
O10A H10E O3A 0.85 2.19 2.957(6) 149.3 2_657
O10A H10F O7A 0.85 2.00 2.839(7) 170.9 .
O11A H11A O3B 0.85 2.06 2.845(6) 153.9 1_655
O11A H11B O8A 0.85 1.95 2.795(6) 171.8 .
N1B H1B O10B 0.98 1.80 2.683(7) 147.6 .
N2B H2B O7B 0.98 2.28 2.975(5) 126.8 1_655
N2B H2B O8B 0.98 1.75 2.637(7) 148.5 1_655
C6B H6BB O5A 0.97 2.46 2.989(8) 114.2 .
C7B H7BA O11B 0.97 2.29 3.089(9) 138.8 2_546
O9B H9BC O8A 0.85 2.10 2.932(6) 168.0 1_454
O9B H9BD O6A 0.85 1.97 2.812(6) 170.9 1_554
O10B H10G O3B 0.85 2.12 2.965(6) 171.1 2_546
O10B H10H O7B 0.85 2.00 2.825(6) 162.8 .
O11B H11C O8B 0.85 1.95 2.788(6) 166.2 .
O11B H11D O3A 0.85 1.98 2.804(6) 163.1 1_455

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
Zn1A O2A C4A O5A 177.3(4) . . . . ?
Zn1A O2A C4A C4B -0.9(4) . . . . ?
Zn1A O1A C1A O6A 177.4(4) . . . . ?
Zn1A O1A C1A C1B -3.8(5) . . . 1_556 ?
Zn1A O3A C2A O8A 174.4(5) . . . . ?
Zn1A O3A C2A C3A -8.0(6) . . . . ?
Zn1A O4A C3A O7A 171.1(5) . . . . ?
Zn1A O4A C3A C2A -10.0(5) . . . . ?
Zn1A O6B C1B C1A -1.7(2) 1_554 . . 1_554 ?
Zn1A O6B C1B O1B 179.48(10) 1_554 . . . ?
Zn1A O5B C4B C4A 2.77(18) . . . . ?
Zn1A O5B C4B O2B -175.68(8) . . . . ?
N1A C7A C8A N2A 17.2(7) . . . . ?
N1A C9A C10A N2A 19.6(8) . . . . ?
N2A C5A C6A N1A 16.5(7) . . . . ?
C5A N2A C8A C7A -70.9(6) . . . . ?
C5A N2A C10A C9A 48.9(7) . . . . ?
C6A N1A C7A C8A 50.1(6) . . . . ?
C6A N1A C9A C10A -73.1(7) . . . . ?
C7A N1A C6A C5A -70.3(6) . . . . ?
C7A N1A C9A C10A 47.9(8) . . . . ?
C8A N2A C5A C6A 50.9(6) . . . . ?
C8A N2A C10A C9A -72.3(7) . . . . ?
C9A N1A C6A C5A 50.9(6) . . . . ?
C9A N1A C7A C8A -69.8(7) . . . . ?
C10A N2A C5A C6A -70.1(6) . . . . ?
C10A N2A C8A C7A 50.2(6) . . . . ?
O2A C4A C4B O2B 177.3(3) . . . . ?
O2A C4A C4B O5B -1.4(4) . . . . ?
O5A C4A C4B O2B -1.1(4) . . . . ?
O5A C4A C4B O5B -179.7(3) . . . . ?
O3A C2A C3A O4A 12.7(7) . . . . ?
O3A C2A C3A O7A -168.2(5) . . . . ?
O8A C2A C3A O4A -169.5(5) . . . . ?
O8A C2A C3A O7A 9.6(7) . . . . ?
Zn1B O5A C4A O2A 178.2(3) . . . . ?
Zn1B O5A C4A C4B -3.6(4) . . . . ?
Zn1B O6A C1A O1A 175.8(4) 1_556 . . . ?
Zn1B O6A C1A C1B -3.0(5) 1_556 . . 1_556 ?
Zn1B O3B C2B O8B 170.5 . . . . ?
Zn1B O3B C2B C3B -8.8 . . . . ?
Zn1B O4B C3B O7B -165.0 . . . . ?
Zn1B O4B C3B C2B 14.4 . . . . ?
Zn1B O1B C1B C1A 0.8(2) . . . 1_554 ?
Zn1B O1B C1B O6B 179.61(5) . . . . ?
Zn1B O2B C4B C4A 5.19(18) . . . . ?
Zn1B O2B C4B O5B -176.3 . . . . ?
N1B C7B C8B N2B -14.9(6) . . . . ?
N1B C9B C10B N2B -15.4(8) . . . . ?
N2B C5B C6B N1B -15.7(7) . . . . ?
C5B N2B C8B C7B 69.0(6) . . . . ?
C5B N2B C10B C9B -50.6(7) . . . . ?
C6B N1B C7B C8B -51.7(6) . . . . ?
C6B N1B C9B C10B 69.5(7) . . . . ?
C7B N1B C6B C5B 69.8(6) . . . . ?
C7B N1B C9B C10B -51.3(7) . . . . ?
C8B N2B C5B C6B -51.3(7) . . . . ?
C8B N2B C10B C9B 70.6(7) . . . . ?
C9B N1B C6B C5B -50.8(7) . . . . ?
C9B N1B C7B C8B 69.3(6) . . . . ?
C10B N2B C5B C6B 69.8(6) . . . . ?
C10B N2B C8B C7B -52.2(6) . . . . ?
O8B C2B C3B O7B -3.9 . . . . ?
O8B C2B C3B O4B 176.6 . . . . ?
O3B C2B C3B O7B 175.5 . . . . ?
O3B C2B C3B O4B -4.0 . . . . ?

_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 1.050
_oxdiff_exptl_absorpt_empirical_full_min 0.964
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.467(18)
2 0.533(18)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnOH_160K
_database_code_depnum_ccdc_archive 'CCDC 1582469'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2017-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 O16 Zn2, 2(C6 H14 N2), 6(H2 O)'
_chemical_formula_sum            'C20 H40 N4 O22 Zn2'
_chemical_formula_weight         819.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H40 N4 O22 Zn2'
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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.397(3)
_cell_length_b                   16.694(5)
_cell_length_c                   9.810(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.33(3)
_cell_angle_gamma                90
_cell_volume                     1538.5(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5611
_cell_measurement_temperature    160.00(11)
_cell_measurement_theta_max      29.3130
_cell_measurement_theta_min      2.9620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.660
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0594
1 1 0 0.0721
0 2 -1 0.1119
0 -1 0 0.0594
-1 1 0 0.0827
-1 5 -3 0.1212
-1 -1 0 0.0984
0 1 0 0.0739
0 1 -5 0.1727
0 -1 5 0.0918
0 -5 -2 0.1196

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.133
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 -1.0002 0.0035 0.0855 -0.0100 -0.0094
1.0003 1.0024 0.0007 0.0360 -0.0789 -0.0025
0.0012 2.0053 -1.0003 -0.0431 -0.0667 0.0787
-0.0002 -1.0013 0.0014 0.0248 0.0344 -0.0034
-1.0000 1.0002 -0.0035 -0.0855 0.0100 0.0094
-0.9907 5.0019 -3.0057 -0.1646 -0.1211 0.2387
-1.0003 -1.0024 -0.0007 -0.0360 0.0789 0.0025
0.0002 1.0013 -0.0014 -0.0248 -0.0344 0.0034
0.0144 0.9954 -4.9958 0.0087 -0.0234 0.3628
-0.0144 -0.9954 4.9958 -0.0087 0.0234 -0.3628
0.0048 -5.0089 -1.9907 0.1374 0.1765 0.1266

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11966
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.986
_diffrn_reflns_theta_max         25.986
_diffrn_reflns_theta_min         2.077
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_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    -64.00  43.00   1.00    9.17    --   12.31 -57.00  90.00  107
  2  ω    -69.00  47.00   1.00    9.17    --   12.31 -77.00  30.00  116
  3  ω    -25.00  30.00   1.00    9.17    --  -13.41 -99.00 -90.00   55
  4  ω     35.00  76.00   1.00    9.17    --   12.31 178.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0607799000
_diffrn_orient_matrix_UB_12      -0.0247765000
_diffrn_orient_matrix_UB_13      -0.0065094000
_diffrn_orient_matrix_UB_21      -0.0443924000
_diffrn_orient_matrix_UB_22      -0.0343717000
_diffrn_orient_matrix_UB_23      -0.0022853000
_diffrn_orient_matrix_UB_31      -0.0058254000
_diffrn_orient_matrix_UB_32      0.0033222000
_diffrn_orient_matrix_UB_33      -0.0719822000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4669
_reflns_number_total             5302
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5302
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.057
_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)+(0.0270P)²+0.4660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0694
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(2)
 0.50(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O9A(H9AC,H9AD), O10A(H10E,H10F), O11A(H11A,H11B), O9B(H9BC,H9BD), O10B(H10G,
 H10H), O11B(H11C,H11D), O7B(O8B,O3B,O4B,C2B,C3B,O1B,O6B,C1B,O2B,O5B,C4B)
3.b Ternary CH refined with riding coordinates:
 N1A(H1A), N2A(H2A), N1B(H1B), N2B(H2B)
3.c Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,
 H9AB), C10A(H10A,H10B), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB),
 C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10C,H10D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Zn1A Zn 0.34901(7) 0.54631(3) 0.99563(6) 0.0164(2) Uani 1 1 d . . . . .
N1A N 0.1346(6) 0.8282(4) 0.9700(5) 0.0186(14) Uani 1 1 d . . . . .
H1A H 0.2219 0.8603 0.9682 0.022 Uiso 1 1 calc R . . . .
N2A N -0.0868(6) 0.7475(4) 0.9769(5) 0.0171(13) Uani 1 1 d . . . . .
H2A H -0.1744 0.7159 0.9804 0.020 Uiso 1 1 calc R . . . .
C5A C 0.0250(7) 0.6996(5) 0.9048(7) 0.0231(19) Uani 1 1 d . . . . .
H5AA H -0.0128 0.6793 0.8187 0.028 Uiso 1 1 calc R . . . .
H5AB H 0.0558 0.6546 0.9605 0.028 Uiso 1 1 calc R . . . .
C6A C 0.1502(7) 0.7569(5) 0.8808(6) 0.0203(16) Uani 1 1 d . . . . .
H6AA H 0.2395 0.7300 0.9019 0.024 Uiso 1 1 calc R . . . .
H6AB H 0.1504 0.7733 0.7859 0.024 Uiso 1 1 calc R . . . .
C7A C 0.0137(8) 0.8770(5) 0.9210(7) 0.029(2) Uani 1 1 d . . . . .
H7AA H 0.0366 0.9021 0.8351 0.034 Uiso 1 1 calc R . . . .
H7AB H -0.0058 0.9188 0.9865 0.034 Uiso 1 1 calc R . . . .
C8A C -0.1171(8) 0.8236(6) 0.9016(7) 0.025(2) Uani 1 1 d . . . . .
H8AA H -0.2005 0.8497 0.9377 0.030 Uiso 1 1 calc R . . . .
H8AB H -0.1346 0.8127 0.8055 0.030 Uiso 1 1 calc R . . . .
C9A C 0.1110(9) 0.8000(6) 1.1114(7) 0.032(2) Uani 1 1 d . . . . .
H9AA H 0.1217 0.8443 1.1748 0.039 Uiso 1 1 calc R . . . .
H9AB H 0.1806 0.7593 1.1361 0.039 Uiso 1 1 calc R . . . .
C10A C -0.0368(8) 0.7658(5) 1.1187(6) 0.0260(18) Uani 1 1 d . . . . .
H10A H -0.0358 0.7174 1.1734 0.031 Uiso 1 1 calc R . . . .
H10B H -0.1000 0.8042 1.1602 0.031 Uiso 1 1 calc R . . . .
O9A O 0.6956(6) 0.4177(4) 1.2348(6) 0.0383(15) Uani 1 1 d . . . . .
H9AC H 0.6065 0.4228 1.2186 0.057 Uiso 1 1 d G . . . .
H9AD H 0.7298 0.4625 1.2616 0.057 Uiso 1 1 d G . . . .
O10A O 0.4098(5) 0.8588(4) 1.0581(6) 0.0319(14) Uani 1 1 d . . . . .
H10E H 0.4505 0.9042 1.0659 0.048 Uiso 1 1 d G . . . .
H10F H 0.4702 0.8217 1.0742 0.048 Uiso 1 1 d G . . . .
O11A O 0.9444(6) 0.4972(4) 0.8341(5) 0.0393(14) Uani 1 1 d . . . . .
H11A H 0.9332 0.5000 0.7480 0.059 Uiso 1 1 d G . . . .
H11B H 0.8871 0.5294 0.8717 0.059 Uiso 1 1 d G . . . .
O2A O 0.2960(4) 0.4428(2) 0.8889(3) 0.0172(11) Uani 1 1 d . . . . .
O5A O 0.2210(4) 0.4046(2) 0.6812(4) 0.0171(12) Uani 1 1 d . . . . .
C4A C 0.2554(5) 0.4567(3) 0.7682(5) 0.0145(14) Uani 1 1 d . . . . .
O6A O 0.0933(4) 0.5275(3) 1.3222(3) 0.0196(13) Uani 1 1 d . . . . .
O1A O 0.1721(4) 0.5595(3) 1.1165(3) 0.0211(13) Uani 1 1 d . . . . .
C1A C 0.1831(5) 0.5258(3) 1.2310(5) 0.0168(18) Uani 1 1 d . . . . .
O3A O 0.5637(4) 0.5359(2) 0.9449(4) 0.0183(11) Uani 1 1 d . . . . .
O4A O 0.4221(4) 0.6595(2) 1.0566(4) 0.0182(11) Uani 1 1 d . . . . .
O8A O 0.7667(4) 0.6050(3) 0.9657(4) 0.0305(11) Uani 1 1 d . . . . .
O7A O 0.6158(5) 0.7357(3) 1.0366(5) 0.0325(12) Uani 1 1 d . . . . .
C2A C 0.6354(6) 0.5971(4) 0.9762(6) 0.0207(15) Uani 1 1 d . . . . .
C3A C 0.5507(6) 0.6717(4) 1.0269(5) 0.0207(17) Uani 1 1 d . . . . .
Zn1B Zn 0.15341(7) 0.45504(4) 0.49378(6) 0.0160(2) Uani 1 1 d . . . . .
N1B N 0.3716(6) 0.1762(5) 0.5109(5) 0.0204(14) Uani 1 1 d . . . . .
H1B H 0.2841 0.1447 0.5004 0.024 Uiso 1 1 calc R . . . .
N2B N 0.5941(6) 0.2561(4) 0.5386(5) 0.0186(14) Uani 1 1 d . . . . .
H2B H 0.6810 0.2881 0.5498 0.022 Uiso 1 1 calc R . . . .
C5B C 0.4727(7) 0.3005(5) 0.5970(7) 0.0208(18) Uani 1 1 d . . . . .
H5BA H 0.4508 0.3472 0.5415 0.025 Uiso 1 1 calc R . . . .
H5BB H 0.4977 0.3185 0.6884 0.025 Uiso 1 1 calc R . . . .
C6B C 0.3442(7) 0.2461(5) 0.6010(7) 0.0238(17) Uani 1 1 d . . . . .
H6BA H 0.3291 0.2281 0.6936 0.029 Uiso 1 1 calc R . . . .
H6BB H 0.2598 0.2745 0.5692 0.029 Uiso 1 1 calc R . . . .
C7B C 0.4884(7) 0.1233(5) 0.5743(6) 0.0192(17) Uani 1 1 d . . . . .
H7BA H 0.4545 0.0972 0.6557 0.023 Uiso 1 1 calc R . . . .
H7BB H 0.5170 0.0825 0.5101 0.023 Uiso 1 1 calc R . . . .
C8B C 0.6138(8) 0.1783(5) 0.6101(7) 0.0219(18) Uani 1 1 d . . . . .
H8BA H 0.6192 0.1869 0.7078 0.026 Uiso 1 1 calc R . . . .
H8BB H 0.7019 0.1535 0.5825 0.026 Uiso 1 1 calc R . . . .
C9B C 0.4160(8) 0.2044(5) 0.3741(6) 0.0275(19) Uani 1 1 d . . . . .
H9BA H 0.3492 0.2440 0.3389 0.033 Uiso 1 1 calc R . . . .
H9BB H 0.4177 0.1597 0.3108 0.033 Uiso 1 1 calc R . . . .
C10B C 0.5653(8) 0.2413(5) 0.3894(6) 0.0248(17) Uani 1 1 d . . . . .
H10C H 0.6359 0.2051 0.3537 0.030 Uiso 1 1 calc R . . . .
H10D H 0.5695 0.2913 0.3393 0.030 Uiso 1 1 calc R . . . .
O9B O -0.1865(5) 0.5795(4) 0.2617(5) 0.0368(16) Uani 1 1 d . . . . .
H9BC H -0.1877 0.5829 0.1754 0.055 Uiso 1 1 d G . . . .
H9BD H -0.1048 0.5637 0.2901 0.055 Uiso 1 1 d G . . . .
O10B O 0.1055(6) 0.1379(4) 0.4260(5) 0.0294(13) Uani 1 1 d . . . . .
H10G H 0.0860 0.0897 0.4477 0.044 Uiso 1 1 d G . . . .
H10H H 0.0517 0.1699 0.4686 0.044 Uiso 1 1 d G . . . .
O11B O -0.4200(7) 0.5071(4) 0.6640(5) 0.0459(17) Uani 1 1 d . . . . .
H11C H -0.3633 0.4743 0.6268 0.069 Uiso 1 1 d G . . . .
H11D H -0.4016 0.5091 0.7491 0.069 Uiso 1 1 d G . . . .
O7B O -0.0977(3) 0.25758(13) 0.4789(2) 0.0343(14) Uani 1 1 d . . . . .
O8B O -0.24258(17) 0.38237(15) 0.5885(2) 0.0304(11) Uani 1 1 d G . . . .
O3B O -0.05871(14) 0.46225(12) 0.54967(17) 0.0198(12) Uani 1 1 d G . . . .
O4B O 0.07776(19) 0.34284(11) 0.42836(17) 0.0204(12) Uani 1 1 d G . . . .
C2B C -0.12316(16) 0.39564(13) 0.54456(18) 0.0162(15) Uani 1 1 d G . . . .
C3B C -0.0411(2) 0.32521(12) 0.47764(19) 0.0191(17) Uani 1 1 d G . . . .
O1B O 0.33035(17) 0.44043(14) 0.37356(17) 0.0185(12) Uani 1 1 d G . . . .
O6B O 0.4139(3) 0.47765(19) 0.1708(2) 0.0196(13) Uani 1 1 d G . . . .
C1B C 0.3205(2) 0.47624(16) 0.26308(17) 0.0157(17) Uani 1 1 d G . . . .
O2B O 0.21434(18) 0.55861(12) 0.59980(19) 0.0188(11) Uani 1 1 d G . . . .
O5B O 0.2831(3) 0.59739(18) 0.8102(2) 0.0181(12) Uani 1 1 d G . . . .
C4B C 0.2491(2) 0.54557(15) 0.72251(18) 0.0152(14) Uani 1 1 d G . . . .


_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
Zn1A O2A 2.075(4) . ?
Zn1A O1A 2.076(3) . ?
Zn1A O3A 2.096(4) . ?
Zn1A O4A 2.093(4) . ?
Zn1A O6B 2.143(3) 1_556 ?
Zn1A O5B 2.090(3) . ?
N1A H1A 0.9800 . ?
N1A C6A 1.487(9) . ?
N1A C7A 1.469(10) . ?
N1A C9A 1.487(9) . ?
N2A H2A 0.9800 . ?
N2A C5A 1.509(8) . ?
N2A C8A 1.494(10) . ?
N2A C10A 1.489(8) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.539(10) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.527(11) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.505(11) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
O9A H9AC 0.8534 . ?
O9A H9AD 0.8535 . ?
O10A H10E 0.8522 . ?
O10A H10F 0.8520 . ?
O11A H11A 0.8502 . ?
O11A H11B 0.8499 . ?
O2A C4A 1.258(5) . ?
O5A C4A 1.256(6) . ?
O5A Zn1B 2.106(4) . ?
C4A C4B 1.550(5) . ?
O6A C1A 1.245(5) . ?
O6A Zn1B 2.138(4) 1_556 ?
O1A C1A 1.259(6) . ?
C1A C1B 1.559(8) 1_556 ?
O3A C2A 1.258(7) . ?
O4A C3A 1.266(6) . ?
O8A C2A 1.247(7) . ?
O7A C3A 1.234(6) . ?
C2A C3A 1.567(8) . ?
Zn1B O6A 2.138(4) 1_554 ?
Zn1B O3B 2.0830(16) . ?
Zn1B O4B 2.099(2) . ?
Zn1B O1B 2.0751(16) . ?
Zn1B O2B 2.091(2) . ?
N1B H1B 0.9800 . ?
N1B C6B 1.489(10) . ?
N1B C7B 1.529(9) . ?
N1B C9B 1.491(8) . ?
N2B H2B 0.9800 . ?
N2B C5B 1.487(8) . ?
N2B C8B 1.485(10) . ?
N2B C10B 1.503(8) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6B 1.512(10) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.527(11) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.536(10) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
O9B H9BC 0.8481 . ?
O9B H9BD 0.8523 . ?
O10B H10G 0.8541 . ?
O10B H10H 0.8514 . ?
O11B H11C 0.8528 . ?
O11B H11D 0.8492 . ?
O7B C3B 1.2483 . ?
O8B C2B 1.2315 . ?
O3B C2B 1.2667 . ?
O4B C3B 1.2620 . ?
C2B C3B 1.5594 . ?
O1B C1B 1.2393 . ?
O6B Zn1A 2.143(3) 1_554 ?
O6B C1B 1.2755 . ?
C1B C1A 1.559(5) 1_554 ?
O2B C4B 1.2589 . ?
O5B C4B 1.2558 . ?

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
O2A Zn1A O1A 100.97(15) . . ?
O2A Zn1A O3A 91.83(14) . . ?
O2A Zn1A O4A 165.77(14) . . ?
O2A Zn1A O6B 91.13(18) . 1_556 ?
O2A Zn1A O5B 80.67(11) . . ?
O1A Zn1A O3A 158.79(15) . . ?
O1A Zn1A O4A 90.17(15) . . ?
O1A Zn1A O6B 79.36(17) . 1_556 ?
O1A Zn1A O5B 103.24(13) . . ?
O3A Zn1A O6B 83.58(16) . 1_556 ?
O4A Zn1A O3A 80.32(14) . . ?
O4A Zn1A O6B 99.69(16) . 1_556 ?
O5B Zn1A O3A 95.43(12) . . ?
O5B Zn1A O4A 88.23(12) . . ?
O5B Zn1A O6B 171.71(18) . 1_556 ?
C6A N1A H1A 109.4 . . ?
C6A N1A C9A 108.3(6) . . ?
C7A N1A H1A 109.4 . . ?
C7A N1A C6A 109.7(6) . . ?
C7A N1A C9A 110.5(5) . . ?
C9A N1A H1A 109.4 . . ?
C5A N2A H2A 109.0 . . ?
C8A N2A H2A 109.0 . . ?
C8A N2A C5A 110.2(5) . . ?
C10A N2A H2A 109.0 . . ?
C10A N2A C5A 109.8(6) . . ?
C10A N2A C8A 109.9(6) . . ?
N2A C5A H5AA 110.4 . . ?
N2A C5A H5AB 110.4 . . ?
N2A C5A C6A 106.6(6) . . ?
H5AA C5A H5AB 108.6 . . ?
C6A C5A H5AA 110.4 . . ?
C6A C5A H5AB 110.4 . . ?
N1A C6A C5A 108.7(5) . . ?
N1A C6A H6AA 109.9 . . ?
N1A C6A H6AB 109.9 . . ?
C5A C6A H6AA 109.9 . . ?
C5A C6A H6AB 109.9 . . ?
H6AA C6A H6AB 108.3 . . ?
N1A C7A H7AA 109.8 . . ?
N1A C7A H7AB 109.8 . . ?
N1A C7A C8A 109.4(7) . . ?
H7AA C7A H7AB 108.2 . . ?
C8A C7A H7AA 109.8 . . ?
C8A C7A H7AB 109.8 . . ?
N2A C8A C7A 106.9(6) . . ?
N2A C8A H8AA 110.3 . . ?
N2A C8A H8AB 110.3 . . ?
C7A C8A H8AA 110.3 . . ?
C7A C8A H8AB 110.3 . . ?
H8AA C8A H8AB 108.6 . . ?
N1A C9A H9AA 109.9 . . ?
N1A C9A H9AB 109.9 . . ?
N1A C9A C10A 108.8(6) . . ?
H9AA C9A H9AB 108.3 . . ?
C10A C9A H9AA 109.9 . . ?
C10A C9A H9AB 109.9 . . ?
N2A C10A C9A 107.7(5) . . ?
N2A C10A H10A 110.2 . . ?
N2A C10A H10B 110.2 . . ?
C9A C10A H10A 110.2 . . ?
C9A C10A H10B 110.2 . . ?
H10A C10A H10B 108.5 . . ?
H9AC O9A H9AD 109.3 . . ?
H10E O10A H10F 109.6 . . ?
H11A O11A H11B 109.3 . . ?
C4A O2A Zn1A 112.7(3) . . ?
C4A O5A Zn1B 112.6(3) . . ?
O2A C4A C4B 117.3(4) . . ?
O5A C4A O2A 125.4(5) . . ?
O5A C4A C4B 117.3(4) . . ?
C1A O6A Zn1B 112.4(3) . 1_556 ?
C1A O1A Zn1A 114.3(3) . . ?
O6A C1A O1A 126.0(5) . . ?
O6A C1A C1B 116.1(4) . 1_556 ?
O1A C1A C1B 117.9(4) . 1_556 ?
C2A O3A Zn1A 112.8(3) . . ?
C3A O4A Zn1A 112.9(3) . . ?
O3A C2A C3A 116.7(5) . . ?
O8A C2A O3A 126.3(5) . . ?
O8A C2A C3A 116.9(5) . . ?
O4A C3A C2A 116.1(5) . . ?
O7A C3A O4A 126.6(5) . . ?
O7A C3A C2A 117.3(5) . . ?
O5A Zn1B O6A 169.10(16) . 1_554 ?
O3B Zn1B O5A 93.69(10) . . ?
O3B Zn1B O6A 86.41(11) . 1_554 ?
O3B Zn1B O4B 79.20(6) . . ?
O3B Zn1B O2B 94.24(7) . . ?
O4B Zn1B O5A 90.20(12) . . ?
O4B Zn1B O6A 100.51(12) . 1_554 ?
O1B Zn1B O5A 102.70(12) . . ?
O1B Zn1B O6A 79.61(10) . 1_554 ?
O1B Zn1B O3B 160.16(9) . . ?
O1B Zn1B O4B 89.51(7) . . ?
O1B Zn1B O2B 99.56(8) . . ?
O2B Zn1B O5A 79.79(11) . . ?
O2B Zn1B O6A 89.33(13) . 1_554 ?
O2B Zn1B O4B 167.72(8) . . ?
C6B N1B H1B 109.0 . . ?
C6B N1B C7B 110.1(5) . . ?
C6B N1B C9B 110.1(6) . . ?
C7B N1B H1B 109.0 . . ?
C9B N1B H1B 109.0 . . ?
C9B N1B C7B 109.6(5) . . ?
C5B N2B H2B 109.3 . . ?
C5B N2B C10B 109.5(6) . . ?
C8B N2B H2B 109.3 . . ?
C8B N2B C5B 110.0(5) . . ?
C8B N2B C10B 109.5(6) . . ?
C10B N2B H2B 109.3 . . ?
N2B C5B H5BA 109.8 . . ?
N2B C5B H5BB 109.8 . . ?
N2B C5B C6B 109.3(6) . . ?
H5BA C5B H5BB 108.3 . . ?
C6B C5B H5BA 109.8 . . ?
C6B C5B H5BB 109.8 . . ?
N1B C6B C5B 107.8(5) . . ?
N1B C6B H6BA 110.1 . . ?
N1B C6B H6BB 110.1 . . ?
C5B C6B H6BA 110.1 . . ?
C5B C6B H6BB 110.1 . . ?
H6BA C6B H6BB 108.5 . . ?
N1B C7B H7BA 110.4 . . ?
N1B C7B H7BB 110.4 . . ?
H7BA C7B H7BB 108.6 . . ?
C8B C7B N1B 106.8(6) . . ?
C8B C7B H7BA 110.4 . . ?
C8B C7B H7BB 110.4 . . ?
N2B C8B C7B 109.3(6) . . ?
N2B C8B H8BA 109.8 . . ?
N2B C8B H8BB 109.8 . . ?
C7B C8B H8BA 109.8 . . ?
C7B C8B H8BB 109.8 . . ?
H8BA C8B H8BB 108.3 . . ?
N1B C9B H9BA 110.1 . . ?
N1B C9B H9BB 110.1 . . ?
N1B C9B C10B 108.2(5) . . ?
H9BA C9B H9BB 108.4 . . ?
C10B C9B H9BA 110.1 . . ?
C10B C9B H9BB 110.1 . . ?
N2B C10B C9B 107.7(5) . . ?
N2B C10B H10C 110.2 . . ?
N2B C10B H10D 110.2 . . ?
C9B C10B H10C 110.2 . . ?
C9B C10B H10D 110.2 . . ?
H10C C10B H10D 108.5 . . ?
H9BC O9B H9BD 109.7 . . ?
H10G O10B H10H 109.6 . . ?
H11C O11B H11D 109.3 . . ?
C2B O3B Zn1B 113.48(6) . . ?
C3B O4B Zn1B 112.8 . . ?
O8B C2B O3B 125.6 . . ?
O8B C2B C3B 118.4 . . ?
O3B C2B C3B 116.0 . . ?
O7B C3B O4B 126.6 . . ?
O7B C3B C2B 117.6 . . ?
O4B C3B C2B 115.9 . . ?
C1B O1B Zn1B 113.3 . . ?
C1B O6B Zn1A 113.04(9) . 1_554 ?
O1B C1B C1A 118.48(18) . 1_554 ?
O1B C1B O6B 126.2 . . ?
O6B C1B C1A 115.29(18) . 1_554 ?
C4B O2B Zn1B 113.2 . . ?
C4B O5B Zn1A 112.37(10) . . ?
O2B C4B C4A 116.70(18) . . ?
O5B C4B C4A 116.98(18) . . ?
O5B C4B O2B 126.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O9A 0.98 2.36 2.993(8) 121.9 2_657
N1A H1A O10A 0.98 1.96 2.755(8) 137.1 .
N2A H2A O8A 0.98 1.94 2.750(8) 138.8 1_455
N2A H2A O7A 0.98 2.09 2.876(7) 136.4 1_455
C6A H6AA O5B 0.97 2.43 3.028(8) 119.7 .
C7A H7AB O11A 0.97 2.26 3.149(10) 152.4 2_657
O9A H9AC O6B 0.85 2.07 2.886(7) 159.2 1_556
O9A H9AD O9B 0.85 2.11 2.929(5) 162.0 1_656
O10A H10E O3A 0.85 2.20 2.967(7) 149.0 2_657
O10A H10F O7A 0.85 2.02 2.833(8) 158.8 .
O11A H11A O3B 0.85 2.05 2.850(7) 157.0 1_655
O11A H11B O8A 0.85 1.94 2.792(7) 176.1 .
N1B H1B O10B 0.98 1.82 2.694(8) 147.2 .
N2B H2B O7B 0.98 2.27 2.968(6) 127.7 1_655
N2B H2B O8B 0.98 1.77 2.647(8) 147.5 1_655
C6B H6BB O5A 0.97 2.46 3.002(9) 114.6 .
C7B H7BB O11B 0.97 2.29 3.095(10) 139.3 2_546
O9B H9BC O8A 0.85 2.12 2.958(7) 167.4 1_454
O9B H9BD O6A 0.85 1.98 2.819(7) 170.1 1_554
O10B H10G O3B 0.85 2.14 2.976(7) 164.9 2_546
O10B H10H O7B 0.85 2.03 2.820(6) 153.5 .
O11B H11C O8B 0.85 1.95 2.779(6) 163.9 .
O11B H11D O3A 0.85 2.01 2.805(6) 156.3 1_455

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
Zn1A O2A C4A O5A 178.0(4) . . . . ?
Zn1A O2A C4A C4B -1.2(5) . . . . ?
Zn1A O1A C1A O6A 177.6(4) . . . . ?
Zn1A O1A C1A C1B -3.2(6) . . . 1_556 ?
Zn1A O3A C2A O8A 175.1(5) . . . . ?
Zn1A O3A C2A C3A -7.9(6) . . . . ?
Zn1A O4A C3A O7A 171.2(5) . . . . ?
Zn1A O4A C3A C2A -10.4(6) . . . . ?
Zn1A O6B C1B C1A -1.6(2) 1_554 . . 1_554 ?
Zn1A O6B C1B O1B 179.23(11) 1_554 . . . ?
Zn1A O5B C4B C4A 2.60(19) . . . . ?
Zn1A O5B C4B O2B -175.12(9) . . . . ?
N1A C7A C8A N2A 16.2(8) . . . . ?
N1A C9A C10A N2A 18.7(9) . . . . ?
N2A C5A C6A N1A 16.3(7) . . . . ?
C5A N2A C8A C7A -70.5(7) . . . . ?
C5A N2A C10A C9A 49.9(8) . . . . ?
C6A N1A C7A C8A 50.7(7) . . . . ?
C6A N1A C9A C10A -72.3(8) . . . . ?
C7A N1A C6A C5A -70.2(7) . . . . ?
C7A N1A C9A C10A 47.9(9) . . . . ?
C8A N2A C5A C6A 51.1(7) . . . . ?
C8A N2A C10A C9A -71.6(8) . . . . ?
C9A N1A C6A C5A 50.5(7) . . . . ?
C9A N1A C7A C8A -68.6(8) . . . . ?
C10A N2A C5A C6A -70.1(7) . . . . ?
C10A N2A C8A C7A 50.7(7) . . . . ?
O2A C4A C4B O2B 176.9(3) . . . . ?
O2A C4A C4B O5B -1.0(4) . . . . ?
O5A C4A C4B O2B -2.3(4) . . . . ?
O5A C4A C4B O5B 179.8(3) . . . . ?
O3A C2A C3A O4A 12.9(7) . . . . ?
O3A C2A C3A O7A -168.5(5) . . . . ?
O8A C2A C3A O4A -169.7(5) . . . . ?
O8A C2A C3A O7A 8.8(8) . . . . ?
Zn1B O5A C4A O2A 178.2(4) . . . . ?
Zn1B O5A C4A C4B -2.7(5) . . . . ?
Zn1B O6A C1A O1A 176.3(4) 1_556 . . . ?
Zn1B O6A C1A C1B -3.0(5) 1_556 . . 1_556 ?
Zn1B O3B C2B O8B 170.4 . . . . ?
Zn1B O3B C2B C3B -9.0 . . . . ?
Zn1B O4B C3B O7B -164.9 . . . . ?
Zn1B O4B C3B C2B 14.4 . . . . ?
Zn1B O1B C1B C1A 0.4(2) . . . 1_554 ?
Zn1B O1B C1B O6B 179.61(6) . . . . ?
Zn1B O2B C4B C4A 5.93(19) . . . . ?
Zn1B O2B C4B O5B -176.3 . . . . ?
N1B C7B C8B N2B -15.2(7) . . . . ?
N1B C9B C10B N2B -15.3(9) . . . . ?
N2B C5B C6B N1B -15.6(8) . . . . ?
C5B N2B C8B C7B 68.8(7) . . . . ?
C5B N2B C10B C9B -50.5(8) . . . . ?
C6B N1B C7B C8B -51.3(6) . . . . ?
C6B N1B C9B C10B 69.7(8) . . . . ?
C7B N1B C6B C5B 69.5(7) . . . . ?
C7B N1B C9B C10B -51.5(8) . . . . ?
C8B N2B C5B C6B -50.8(7) . . . . ?
C8B N2B C10B C9B 70.2(8) . . . . ?
C9B N1B C6B C5B -51.4(8) . . . . ?
C9B N1B C7B C8B 69.9(7) . . . . ?
C10B N2B C5B C6B 69.6(7) . . . . ?
C10B N2B C8B C7B -51.6(7) . . . . ?
O8B C2B C3B O7B -3.9 . . . . ?
O8B C2B C3B O4B 176.7 . . . . ?
O3B C2B C3B O7B 175.5 . . . . ?
O3B C2B C3B O4B -3.9 . . . . ?

_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 1.050
_oxdiff_exptl_absorpt_empirical_full_min 0.965
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(2)
2 0.50(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnOH_230K
_database_code_depnum_ccdc_archive 'CCDC 1582477'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2017-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 O8 Zn, 3(H2 O), C6 H14 N2'
_chemical_formula_sum            'C10 H20 N2 O11 Zn'
_chemical_formula_weight         409.67
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.415(3)
_cell_length_b                   16.784(5)
_cell_length_c                   9.792(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.44(3)
_cell_angle_gamma                90
_cell_volume                     1546.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4922
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      28.1790
_cell_measurement_theta_min      2.9600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.133
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11745
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.409
_diffrn_ambient_temperature      230.0
_diffrn_detector_area_resol_mean 10.6249
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2478
_reflns_number_total             3040
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3040
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.064
_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)+(0.0320P)²+1.0190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O9(H9C,H9D), O10(H10C,H10D), O11(H11A,H11B,N1,N2,C5,C6,C7,C8,C9,C10)
2.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn1 Zn 0.09876(3) 0.45399(2) 0.25132(3) 0.02242(11) Uani 1 1 d . . . . .
O1 O -0.07817(18) 0.44056(11) 0.37173(18) 0.0280(4) Uani 1 1 d . . . . .
O2 O 0.04308(19) 0.55725(10) 0.14424(17) 0.0252(4) Uani 1 1 d . . . . .
O3 O 0.31121(18) 0.46208(10) 0.19803(18) 0.0273(4) Uani 1 1 d . . . . .
O4 O 0.17187(18) 0.34140(11) 0.31352(18) 0.0283(4) Uani 1 1 d . . . . .
O5 O -0.03046(18) 0.59575(10) -0.06415(17) 0.0250(4) Uani 1 1 d . . . . .
O6 O -0.16018(18) 0.47585(11) 0.57488(17) 0.0279(4) Uani 1 1 d . . . . .
C1 C -0.0686(3) 0.47561(15) 0.4844(3) 0.0210(5) Uani 1 1 d . . . . .
C2 C 0.3783(3) 0.39827(17) 0.2158(3) 0.0281(6) Uani 1 1 d . . . . .
C3 C 0.2957(3) 0.32647(16) 0.2743(3) 0.0275(6) Uani 1 1 d . . . . .
C4 C 0.0036(3) 0.54419(14) 0.0228(3) 0.0209(5) Uani 1 1 d . . . . .
O7 O 0.3561(2) 0.26103(12) 0.2781(2) 0.0480(6) Uani 1 1 d . . . . .
O8 O 0.5041(2) 0.38707(14) 0.1878(3) 0.0639(8) Uani 1 1 d . . . . .
O9 O 0.4409(3) 0.58167(17) 0.4876(3) 0.0578(7) Uani 1 1 d . . . . .
H9C H 0.3594 0.5706 0.4530 0.087 Uiso 1 1 d G . . . .
H9D H 0.4472 0.5641 0.5692 0.087 Uiso 1 1 d G . . . .
O10 O 0.1526(2) 0.13919(13) 0.3148(3) 0.0472(6) Uani 1 1 d . . . . .
H10C H 0.2201 0.1718 0.3027 0.071 Uiso 1 1 d G . . . .
H10D H 0.1847 0.0917 0.3129 0.071 Uiso 1 1 d G . . . .
O11 O 0.67893(16) 0.50323(13) 0.0849(2) 0.0595(7) Uani 1 1 d . . . . .
H11A H 0.6654 0.5097 -0.0008 0.089 Uiso 1 1 d G . . . .
H11B H 0.6115 0.4755 0.1163 0.089 Uiso 1 1 d G . . . .
N1 N -0.11843(10) 0.17440(5) 0.23183(13) 0.0282(5) Uani 1 1 d G . . . .
H1 H -0.0302 0.1423 0.2367 0.034 Uiso 1 1 calc R . . . .
N2 N -0.33873(9) 0.25435(6) 0.22014(14) 0.0276(5) Uani 1 1 d G . . . .
H2 H -0.4268 0.2865 0.2157 0.033 Uiso 1 1 calc R . . . .
C5 C -0.22346(10) 0.29890(6) 0.15301(13) 0.0317(6) Uani 1 1 d G . . . .
H5A H -0.1984 0.3464 0.2066 0.038 Uiso 1 1 calc R . . . .
H5B H -0.2553 0.3160 0.0616 0.038 Uiso 1 1 calc R . . . .
C6 C -0.09543(10) 0.24481(6) 0.14284(9) 0.0317(7) Uani 1 1 d G . . . .
H6A H -0.0841 0.2277 0.0480 0.046(9) Uiso 1 1 calc R . . . .
H6B H -0.0092 0.2732 0.1727 0.046(9) Uiso 1 1 calc R . . . .
C7 C -0.23555(11) 0.12468(6) 0.17224(15) 0.0313(6) Uani 1 1 d G . . . .
H7A H -0.2579 0.0811 0.2347 0.038 Uiso 1 1 calc R . . . .
H7B H -0.2065 0.1016 0.0854 0.038 Uiso 1 1 calc R . . . .
C8 C -0.36486(10) 0.17710(7) 0.14934(12) 0.0325(7) Uani 1 1 d G . . . .
H8A H -0.3815 0.1861 0.0513 0.039 Uiso 1 1 calc R . . . .
H8B H -0.4491 0.1512 0.1859 0.039 Uiso 1 1 calc R . . . .
C9 C -0.15364(12) 0.20082(9) 0.37128(10) 0.0427(8) Uani 1 1 d G . . . .
H9A H -0.0828 0.2393 0.4050 0.051 Uiso 1 1 calc R . . . .
H9B H -0.1532 0.1551 0.4335 0.051 Uiso 1 1 calc R . . . .
C10 C -0.29906(12) 0.23881(8) 0.36606(12) 0.0390(7) Uani 1 1 d G . . . .
H10A H -0.3687 0.2031 0.4068 0.047 Uiso 1 1 calc R . . . .
H10B H -0.2975 0.2889 0.4176 0.047 Uiso 1 1 calc R . . . .


_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 O1 2.0771(18) . ?
Zn1 O2 2.0857(18) . ?
Zn1 O3 2.0843(18) . ?
Zn1 O4 2.0964(19) . ?
Zn1 O5 2.1000(18) 3_565 ?
Zn1 O6 2.1373(19) 3_566 ?
O1 C1 1.251(3) . ?
O2 C4 1.256(3) . ?
O3 C2 1.253(3) . ?
O4 C3 1.262(3) . ?
O5 Zn1 2.1000(18) 3_565 ?
O5 C4 1.250(3) . ?
O6 Zn1 2.1373(19) 3_566 ?
O6 C1 1.252(3) . ?
C1 C1 1.553(5) 3_566 ?
C2 C3 1.551(4) . ?
C2 O8 1.238(3) . ?
C3 O7 1.237(3) . ?
C4 C4 1.550(5) 3_565 ?
O9 H9C 0.8517 . ?
O9 H9D 0.8518 . ?
O10 H10C 0.8497 . ?
O10 H10D 0.8521 . ?
O11 H11A 0.8531 . ?
O11 H11B 0.8514 . ?
N1 H1 0.9900 . ?
N1 C6 1.4874 . ?
N1 C7 1.4901 . ?
N1 C9 1.4812 . ?
N2 H2 0.9900 . ?
N2 C5 1.4849 . ?
N2 C8 1.4878 . ?
N2 C10 1.4907 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.5143 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.5142 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C10 1.5100 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?

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
O1 Zn1 O2 100.40(7) . . ?
O1 Zn1 O3 159.64(8) . . ?
O1 Zn1 O4 89.97(7) . . ?
O1 Zn1 O5 102.71(7) . 3_565 ?
O1 Zn1 O6 79.20(7) . 3_566 ?
O2 Zn1 O4 166.32(7) . . ?
O2 Zn1 O5 79.86(7) . 3_565 ?
O2 Zn1 O6 90.12(7) . 3_566 ?
O3 Zn1 O2 92.90(7) . . ?
O3 Zn1 O4 79.71(7) . . ?
O3 Zn1 O5 94.71(7) . 3_565 ?
O3 Zn1 O6 85.48(7) . 3_566 ?
O4 Zn1 O5 89.22(7) . 3_565 ?
O4 Zn1 O6 100.66(8) . 3_566 ?
O5 Zn1 O6 169.98(7) 3_565 3_566 ?
C1 O1 Zn1 114.09(16) . . ?
C4 O2 Zn1 113.30(15) . . ?
C2 O3 Zn1 113.13(16) . . ?
C3 O4 Zn1 112.93(16) . . ?
C4 O5 Zn1 112.78(15) . 3_565 ?
C1 O6 Zn1 112.83(16) . 3_566 ?
O1 C1 O6 126.1(2) . . ?
O1 C1 C1 117.6(3) . 3_566 ?
O6 C1 C1 116.3(3) . 3_566 ?
O3 C2 C3 117.4(2) . . ?
O8 C2 O3 125.5(3) . . ?
O8 C2 C3 117.1(2) . . ?
O4 C3 C2 115.7(2) . . ?
O7 C3 O4 126.5(3) . . ?
O7 C3 C2 117.8(2) . . ?
O2 C4 C4 116.7(3) . 3_565 ?
O5 C4 O2 126.1(2) . . ?
O5 C4 C4 117.2(3) . 3_565 ?
H9C O9 H9D 109.8 . . ?
H10C O10 H10D 109.4 . . ?
H11A O11 H11B 109.4 . . ?
C6 N1 H1 109.0 . . ?
C6 N1 C7 109.4 . . ?
C7 N1 H1 109.0 . . ?
C9 N1 H1 109.0 . . ?
C9 N1 C6 110.0 . . ?
C9 N1 C7 110.4 . . ?
C5 N2 H2 109.1 . . ?
C5 N2 C8 110.3 . . ?
C5 N2 C10 110.1 . . ?
C8 N2 H2 109.1 . . ?
C8 N2 C10 109.2 . . ?
C10 N2 H2 109.1 . . ?
N2 C5 H5A 110.0 . . ?
N2 C5 H5B 110.0 . . ?
N2 C5 C6 108.6 . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
N1 C6 C5 108.1 . . ?
N1 C6 H6A 110.1 . . ?
N1 C6 H6B 110.1 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N1 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
N1 C7 C8 108.5 . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
N2 C8 C7 108.3 . . ?
N2 C8 H8A 110.0 . . ?
N2 C8 H8B 110.0 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N1 C9 H9A 110.0 . . ?
N1 C9 H9B 110.0 . . ?
N1 C9 C10 108.6 . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
N2 C10 C9 108.1 . . ?
N2 C10 H10A 110.1 . . ?
N2 C10 H10B 110.1 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9C O6 0.85 2.04 2.865(3) 162.0 3_566
O10 H10C O7 0.85 1.99 2.831(3) 171.3 .
O10 H10D O3 0.85 2.18 2.995(3) 160.2 2_545
O11 H11A O3 0.85 2.01 2.835(3) 163.9 3_665
O11 H11B O8 0.85 1.94 2.758(3) 162.0 .
N1 H1 O10 0.99 1.87 2.723(2) 143.0 .
N2 H2 O7 0.99 2.19 2.945(2) 131.9 1_455
N2 H2 O8 0.99 1.83 2.688(2) 143.6 1_455
C6 H6B O5 0.98 2.48 3.034(2) 115.9 3_565
C7 H7A O11 0.98 2.30 3.167(3) 146.2 2_545

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 O1 C1 O6 -179.3(2) . . . . ?
Zn1 O1 C1 C1 1.4(3) . . . 3_566 ?
Zn1 O2 C4 O5 -177.33(19) . . . . ?
Zn1 O2 C4 C4 2.8(3) . . . 3_565 ?
Zn1 O3 C2 C3 -0.7(3) . . . . ?
Zn1 O3 C2 O8 177.5(3) . . . . ?
Zn1 O4 C3 C2 11.8(3) . . . . ?
Zn1 O4 C3 O7 -168.2(2) . . . . ?
Zn1 O5 C4 O2 -177.2(2) 3_565 . . . ?
Zn1 O5 C4 C4 2.6(3) 3_565 . . 3_565 ?
Zn1 O6 C1 O1 -178.8(2) 3_566 . . . ?
Zn1 O6 C1 C1 0.5(3) 3_566 . . 3_566 ?
O3 C2 C3 O4 -7.8(4) . . . . ?
O3 C2 C3 O7 172.2(3) . . . . ?
O8 C2 C3 O4 173.8(3) . . . . ?
O8 C2 C3 O7 -6.2(4) . . . . ?
N1 C7 C8 N2 -11.5 . . . . ?
N1 C9 C10 N2 -13.9 . . . . ?
N2 C5 C6 N1 -13.2 . . . . ?
C5 N2 C8 C7 67.2 . . . . ?
C5 N2 C10 C9 -51.8 . . . . ?
C6 N1 C7 C8 -54.0 . . . . ?
C6 N1 C9 C10 69.0 . . . . ?
C7 N1 C6 C5 68.8 . . . . ?
C7 N1 C9 C10 -51.8 . . . . ?
C8 N2 C5 C6 -52.5 . . . . ?
C8 N2 C10 C9 69.4 . . . . ?
C9 N1 C6 C5 -52.6 . . . . ?
C9 N1 C7 C8 67.1 . . . . ?
C10 N2 C5 C6 68.1 . . . . ?
C10 N2 C8 C7 -53.9 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnOH_140K
_database_code_depnum_ccdc_archive 'CCDC 1582472'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2017-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 O16 Zn2, 2(C6 H14 N2), 6(H2 O)'
_chemical_formula_sum            'C20 H40 N4 O22 Zn2'
_chemical_formula_weight         819.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H40 N4 O22 Zn2'
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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.393(3)
_cell_length_b                   16.675(5)
_cell_length_c                   9.812(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.32(3)
_cell_angle_gamma                90
_cell_volume                     1536.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5816
_cell_measurement_temperature    140.00(11)
_cell_measurement_theta_max      28.8520
_cell_measurement_theta_min      2.9630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0594
1 1 0 0.0721
0 2 -1 0.1119
0 -1 0 0.0594
-1 1 0 0.0827
-1 5 -3 0.1212
-1 -1 0 0.0984
0 1 0 0.0739
0 1 -5 0.1727
0 -1 5 0.0918
0 -5 -2 0.1196

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.133
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9996 -0.9996 0.0023 0.0855 -0.0100 -0.0094
1.0001 1.0007 0.0002 0.0360 -0.0789 -0.0025
0.0003 2.0041 -0.9998 -0.0431 -0.0667 0.0787
-0.0003 -1.0001 0.0011 0.0248 0.0344 -0.0034
-0.9996 0.9996 -0.0023 -0.0855 0.0100 0.0094
-0.9931 5.0000 -3.0036 -0.1646 -0.1211 0.2387
-1.0001 -1.0007 -0.0002 -0.0360 0.0789 0.0025
0.0003 1.0001 -0.0011 -0.0248 -0.0344 0.0034
0.0094 0.9999 -4.9962 0.0087 -0.0234 0.3628
-0.0094 -0.9999 4.9962 -0.0087 0.0234 -0.3628
0.0024 -5.0008 -1.9928 0.1374 0.1765 0.1266

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11955
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.998
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.076
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_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    -64.00  43.00   1.00    9.17    --   12.31 -57.00  90.00  107
  2  ω    -69.00  47.00   1.00    9.17    --   12.31 -77.00  30.00  116
  3  ω    -25.00  30.00   1.00    9.17    --  -13.41 -99.00 -90.00   55
  4  ω     35.00  76.00   1.00    9.17    --   12.31 178.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0607812000
_diffrn_orient_matrix_UB_12      -0.0248074000
_diffrn_orient_matrix_UB_13      -0.0065990000
_diffrn_orient_matrix_UB_21      -0.0444270000
_diffrn_orient_matrix_UB_22      -0.0344082000
_diffrn_orient_matrix_UB_23      -0.0022790000
_diffrn_orient_matrix_UB_31      -0.0058850000
_diffrn_orient_matrix_UB_32      0.0033514000
_diffrn_orient_matrix_UB_33      -0.0719614000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4718
_reflns_number_total             5302
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.513(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5302
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.056
_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)+(0.0250P)²+0.6650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0678
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.487(19)
 0.513(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O9A(H9AC,H9AD), O10A(H10E,H10F), O11A(H11A,H11B), O9B(H9BC,H9BD), O10B(H10G,
 H10H), O11B(H11C,H11D), O7B(O8B,O3B,O4B,C2B,C3B,O1B,O6B,C1B,O2B,O5B,C4B)
3.b Ternary CH refined with riding coordinates:
 N1A(H1A), N2A(H2A), N1B(H1B), N2B(H2B)
3.c Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,
 H9AB), C10A(H10A,H10B), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB),
 C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10C,H10D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Zn1A Zn 0.34893(7) 0.54628(3) 0.99512(6) 0.01477(19) Uani 1 1 d . . . . .
N1A N 0.1353(6) 0.8287(4) 0.9696(5) 0.0173(13) Uani 1 1 d . . . . .
H1A H 0.2223 0.8612 0.9675 0.021 Uiso 1 1 calc R . . . .
N2A N -0.0865(6) 0.7476(4) 0.9774(5) 0.0156(12) Uani 1 1 d . . . . .
H2A H -0.1742 0.7158 0.9806 0.019 Uiso 1 1 calc R . . . .
C5A C 0.0252(7) 0.7003(5) 0.9044(7) 0.0215(18) Uani 1 1 d . . . . .
H5AA H -0.0132 0.6801 0.8185 0.026 Uiso 1 1 calc R . . . .
H5AB H 0.0563 0.6551 0.9597 0.026 Uiso 1 1 calc R . . . .
C6A C 0.1512(7) 0.7570(5) 0.8792(6) 0.0176(15) Uani 1 1 d . . . . .
H6AA H 0.2404 0.7299 0.9000 0.021 Uiso 1 1 calc R . . . .
H6AB H 0.1510 0.7734 0.7843 0.021 Uiso 1 1 calc R . . . .
C7A C 0.0122(7) 0.8776(5) 0.9207(7) 0.0273(19) Uani 1 1 d . . . . .
H7AA H 0.0344 0.9029 0.8348 0.033 Uiso 1 1 calc R . . . .
H7AB H -0.0075 0.9193 0.9864 0.033 Uiso 1 1 calc R . . . .
C8A C -0.1164(8) 0.8244(5) 0.9020(7) 0.0236(19) Uani 1 1 d . . . . .
H8AA H -0.1999 0.8504 0.9381 0.028 Uiso 1 1 calc R . . . .
H8AB H -0.1340 0.8136 0.8060 0.028 Uiso 1 1 calc R . . . .
C9A C 0.1126(8) 0.8003(5) 1.1106(6) 0.0264(17) Uani 1 1 d . . . . .
H9AA H 0.1240 0.8445 1.1742 0.032 Uiso 1 1 calc R . . . .
H9AB H 0.1822 0.7594 1.1347 0.032 Uiso 1 1 calc R . . . .
C10A C -0.0366(7) 0.7660(5) 1.1187(6) 0.0237(16) Uani 1 1 d . . . . .
H10A H -0.0357 0.7177 1.1737 0.028 Uiso 1 1 calc R . . . .
H10B H -0.0997 0.8047 1.1601 0.028 Uiso 1 1 calc R . . . .
O9A O 0.6967(6) 0.4181(4) 1.2352(6) 0.0335(14) Uani 1 1 d . . . . .
H9AC H 0.6074 0.4205 1.2183 0.050 Uiso 1 1 d G . . . .
H9AD H 0.7287 0.4651 1.2507 0.050 Uiso 1 1 d G . . . .
O10A O 0.4099(5) 0.8584(4) 1.0591(6) 0.0285(13) Uani 1 1 d . . . . .
H10E H 0.4442 0.9051 1.0479 0.043 Uiso 1 1 d G . . . .
H10F H 0.4775 0.8247 1.0688 0.043 Uiso 1 1 d G . . . .
O11A O 0.9450(6) 0.4976(4) 0.8337(5) 0.0377(14) Uani 1 1 d . . . . .
H11A H 0.9419 0.4992 0.7471 0.057 Uiso 1 1 d G . . . .
H11B H 0.8865 0.5315 0.8649 0.057 Uiso 1 1 d G . . . .
O2A O 0.2957(4) 0.4426(2) 0.8889(3) 0.0142(10) Uani 1 1 d . . . . .
O5A O 0.2213(4) 0.4047(2) 0.6802(4) 0.0165(11) Uani 1 1 d . . . . .
C4A C 0.2552(5) 0.4569(3) 0.7676(5) 0.0145(14) Uani 1 1 d . . . . .
O6A O 0.0936(4) 0.5278(3) 1.3222(3) 0.0169(12) Uani 1 1 d . . . . .
O1A O 0.1723(4) 0.5596(2) 1.1161(3) 0.0187(12) Uani 1 1 d . . . . .
C1A C 0.1826(5) 0.5260(3) 1.2311(5) 0.0151(16) Uani 1 1 d . . . . .
O3A O 0.5638(4) 0.5355(2) 0.9444(3) 0.0164(11) Uani 1 1 d . . . . .
O4A O 0.4222(4) 0.6595(2) 1.0565(4) 0.0169(11) Uani 1 1 d . . . . .
O8A O 0.7678(4) 0.6041(3) 0.9678(4) 0.0271(10) Uani 1 1 d . . . . .
O7A O 0.6162(5) 0.7352(3) 1.0375(5) 0.0301(11) Uani 1 1 d . . . . .
C2A C 0.6358(6) 0.5965(4) 0.9768(5) 0.0180(14) Uani 1 1 d . . . . .
C3A C 0.5513(6) 0.6712(3) 1.0275(5) 0.0184(15) Uani 1 1 d . . . . .
Zn1B Zn 0.15371(7) 0.45508(3) 0.49338(6) 0.01460(19) Uani 1 1 d . . . . .
N1B N 0.3725(6) 0.1762(4) 0.5111(5) 0.0176(13) Uani 1 1 d . . . . .
H1B H 0.2849 0.1448 0.4995 0.021 Uiso 1 1 calc R . . . .
N2B N 0.5942(6) 0.2563(4) 0.5392(5) 0.0165(13) Uani 1 1 d . . . . .
H2B H 0.6812 0.2882 0.5507 0.020 Uiso 1 1 calc R . . . .
C5B C 0.4730(6) 0.3014(5) 0.5972(6) 0.0175(17) Uani 1 1 d . . . . .
H5BA H 0.4515 0.3481 0.5416 0.021 Uiso 1 1 calc R . . . .
H5BB H 0.4977 0.3193 0.6888 0.021 Uiso 1 1 calc R . . . .
C6B C 0.3439(7) 0.2461(5) 0.6003(6) 0.0223(16) Uani 1 1 d . . . . .
H6BA H 0.3281 0.2282 0.6928 0.027 Uiso 1 1 calc R . . . .
H6BB H 0.2596 0.2744 0.5677 0.027 Uiso 1 1 calc R . . . .
C7B C 0.4869(6) 0.1237(4) 0.5742(6) 0.0164(15) Uani 1 1 d . . . . .
H7BA H 0.5156 0.0828 0.5101 0.020 Uiso 1 1 calc R . . . .
H7BB H 0.4521 0.0974 0.6552 0.020 Uiso 1 1 calc R . . . .
C8B C 0.6138(7) 0.1788(5) 0.6115(7) 0.0179(16) Uani 1 1 d . . . . .
H8BA H 0.6184 0.1877 0.7092 0.021 Uiso 1 1 calc R . . . .
H8BB H 0.7022 0.1538 0.5847 0.021 Uiso 1 1 calc R . . . .
C9B C 0.4186(7) 0.2046(5) 0.3743(6) 0.0231(17) Uani 1 1 d . . . . .
H9BA H 0.3520 0.2443 0.3387 0.028 Uiso 1 1 calc R . . . .
H9BB H 0.4206 0.1600 0.3110 0.028 Uiso 1 1 calc R . . . .
C10B C 0.5669(7) 0.2414(5) 0.3899(6) 0.0211(15) Uani 1 1 d . . . . .
H10C H 0.6379 0.2051 0.3548 0.025 Uiso 1 1 calc R . . . .
H10D H 0.5716 0.2914 0.3396 0.025 Uiso 1 1 calc R . . . .
O9B O -0.1854(5) 0.5793(4) 0.2625(5) 0.0312(14) Uani 1 1 d . . . . .
H9BC H -0.1907 0.5828 0.1762 0.047 Uiso 1 1 d G . . . .
H9BD H -0.1031 0.5626 0.2870 0.047 Uiso 1 1 d G . . . .
O10B O 0.1064(5) 0.1373(4) 0.4265(5) 0.0272(12) Uani 1 1 d . . . . .
H10G H 0.0817 0.0892 0.4431 0.041 Uiso 1 1 d G . . . .
H10H H 0.0431 0.1695 0.4548 0.041 Uiso 1 1 d G . . . .
O11B O -0.4203(6) 0.5074(4) 0.6636(5) 0.0398(15) Uani 1 1 d . . . . .
H11C H -0.3613 0.4765 0.6249 0.060 Uiso 1 1 d G . . . .
H11D H -0.3991 0.5105 0.7480 0.060 Uiso 1 1 d G . . . .
O7B O -0.0970(2) 0.25749(12) 0.4794(2) 0.0294(12) Uani 1 1 d . . . . .
O8B O -0.24183(16) 0.38227(14) 0.5891(2) 0.0233(10) Uani 1 1 d G . . . .
O3B O -0.05817(14) 0.46221(11) 0.54986(16) 0.0173(11) Uani 1 1 d G . . . .
O4B O 0.07826(18) 0.34283(10) 0.42842(16) 0.0181(11) Uani 1 1 d G . . . .
C2B C -0.12251(15) 0.39558(12) 0.54492(17) 0.0132(13) Uani 1 1 d G . . . .
C3B C -0.04047(18) 0.32515(11) 0.47795(18) 0.0172(16) Uani 1 1 d G . . . .
O1B O 0.33057(16) 0.44051(13) 0.37306(17) 0.0169(12) Uani 1 1 d G . . . .
O6B O 0.4137(2) 0.47769(19) 0.17011(19) 0.0185(13) Uani 1 1 d G . . . .
C1B C 0.3205(2) 0.47629(15) 0.26256(16) 0.0146(16) Uani 1 1 d G . . . .
O2B O 0.21481(18) 0.55873(11) 0.59937(18) 0.0176(11) Uani 1 1 d G . . . .
O5B O 0.2839(2) 0.59763(17) 0.8096(2) 0.0152(11) Uani 1 1 d G . . . .
C4B C 0.24982(19) 0.54577(14) 0.72206(17) 0.0142(13) Uani 1 1 d G . . . .


_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
Zn1A O2A 2.074(4) . ?
Zn1A O1A 2.074(3) . ?
Zn1A O3A 2.098(3) . ?
Zn1A O4A 2.093(4) . ?
Zn1A O6B 2.140(3) 1_556 ?
Zn1A O5B 2.090(3) . ?
N1A H1A 0.9800 . ?
N1A C6A 1.499(9) . ?
N1A C7A 1.485(9) . ?
N1A C9A 1.483(8) . ?
N2A H2A 0.9800 . ?
N2A C5A 1.506(8) . ?
N2A C8A 1.502(10) . ?
N2A C10A 1.486(8) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.538(9) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.506(11) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.517(10) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
O9A H9AC 0.8525 . ?
O9A H9AD 0.8522 . ?
O10A H10E 0.8510 . ?
O10A H10F 0.8516 . ?
O11A H11A 0.8506 . ?
O11A H11B 0.8500 . ?
O2A C4A 1.264(5) . ?
O5A C4A 1.258(6) . ?
O5A Zn1B 2.102(4) . ?
C4A C4B 1.548(5) . ?
O6A C1A 1.238(5) . ?
O6A Zn1B 2.137(4) 1_556 ?
O1A C1A 1.261(6) . ?
C1A C1B 1.563(7) 1_556 ?
O3A C2A 1.258(7) . ?
O4A C3A 1.267(6) . ?
O8A C2A 1.251(6) . ?
O7A C3A 1.232(6) . ?
C2A C3A 1.565(8) . ?
Zn1B O6A 2.137(4) 1_554 ?
Zn1B O3B 2.0816(16) . ?
Zn1B O4B 2.096(2) . ?
Zn1B O1B 2.0744(15) . ?
Zn1B O2B 2.0906(19) . ?
N1B H1B 0.9800 . ?
N1B C6B 1.486(9) . ?
N1B C7B 1.509(9) . ?
N1B C9B 1.497(8) . ?
N2B H2B 0.9800 . ?
N2B C5B 1.488(8) . ?
N2B C8B 1.484(10) . ?
N2B C10B 1.502(8) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6B 1.524(9) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.542(10) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.527(10) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
O9B H9BC 0.8490 . ?
O9B H9BD 0.8518 . ?
O10B H10G 0.8526 . ?
O10B H10H 0.8511 . ?
O11B H11C 0.8514 . ?
O11B H11D 0.8495 . ?
O7B C3B 1.2472 . ?
O8B C2B 1.2310 . ?
O3B C2B 1.2652 . ?
O4B C3B 1.2617 . ?
C2B C3B 1.5583 . ?
O1B C1B 1.2393 . ?
O6B Zn1A 2.140(3) 1_554 ?
O6B C1B 1.2752 . ?
C1B C1A 1.563(5) 1_554 ?
O2B C4B 1.2593 . ?
O5B C4B 1.2551 . ?

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
O2A Zn1A O3A 91.78(14) . . ?
O2A Zn1A O4A 166.00(14) . . ?
O2A Zn1A O6B 91.07(17) . 1_556 ?
O2A Zn1A O5B 80.88(10) . . ?
O1A Zn1A O2A 100.96(15) . . ?
O1A Zn1A O3A 158.71(14) . . ?
O1A Zn1A O4A 90.04(14) . . ?
O1A Zn1A O6B 79.30(16) . 1_556 ?
O1A Zn1A O5B 103.48(13) . . ?
O3A Zn1A O6B 83.52(15) . 1_556 ?
O4A Zn1A O3A 80.46(14) . . ?
O4A Zn1A O6B 99.53(15) . 1_556 ?
O5B Zn1A O3A 95.27(11) . . ?
O5B Zn1A O4A 88.21(12) . . ?
O5B Zn1A O6B 171.82(17) . 1_556 ?
C6A N1A H1A 109.5 . . ?
C7A N1A H1A 109.5 . . ?
C7A N1A C6A 109.5(5) . . ?
C9A N1A H1A 109.5 . . ?
C9A N1A C6A 108.4(6) . . ?
C9A N1A C7A 110.4(5) . . ?
C5A N2A H2A 109.2 . . ?
C8A N2A H2A 109.2 . . ?
C8A N2A C5A 109.7(5) . . ?
C10A N2A H2A 109.2 . . ?
C10A N2A C5A 110.1(5) . . ?
C10A N2A C8A 109.5(6) . . ?
N2A C5A H5AA 110.2 . . ?
N2A C5A H5AB 110.2 . . ?
N2A C5A C6A 107.6(6) . . ?
H5AA C5A H5AB 108.5 . . ?
C6A C5A H5AA 110.2 . . ?
C6A C5A H5AB 110.2 . . ?
N1A C6A C5A 107.9(4) . . ?
N1A C6A H6AA 110.1 . . ?
N1A C6A H6AB 110.1 . . ?
C5A C6A H6AA 110.1 . . ?
C5A C6A H6AB 110.1 . . ?
H6AA C6A H6AB 108.4 . . ?
N1A C7A H7AA 109.8 . . ?
N1A C7A H7AB 109.8 . . ?
N1A C7A C8A 109.5(7) . . ?
H7AA C7A H7AB 108.2 . . ?
C8A C7A H7AA 109.8 . . ?
C8A C7A H7AB 109.8 . . ?
N2A C8A C7A 107.6(6) . . ?
N2A C8A H8AA 110.2 . . ?
N2A C8A H8AB 110.2 . . ?
C7A C8A H8AA 110.2 . . ?
C7A C8A H8AB 110.2 . . ?
H8AA C8A H8AB 108.5 . . ?
N1A C9A H9AA 109.9 . . ?
N1A C9A H9AB 109.9 . . ?
N1A C9A C10A 108.8(5) . . ?
H9AA C9A H9AB 108.3 . . ?
C10A C9A H9AA 109.9 . . ?
C10A C9A H9AB 109.9 . . ?
N2A C10A C9A 107.5(5) . . ?
N2A C10A H10A 110.2 . . ?
N2A C10A H10B 110.2 . . ?
C9A C10A H10A 110.2 . . ?
C9A C10A H10B 110.2 . . ?
H10A C10A H10B 108.5 . . ?
H9AC O9A H9AD 109.4 . . ?
H10E O10A H10F 109.6 . . ?
H11A O11A H11B 109.3 . . ?
C4A O2A Zn1A 112.3(3) . . ?
C4A O5A Zn1B 112.6(3) . . ?
O2A C4A C4B 117.4(4) . . ?
O5A C4A O2A 125.2(5) . . ?
O5A C4A C4B 117.4(4) . . ?
C1A O6A Zn1B 112.5(3) . 1_556 ?
C1A O1A Zn1A 114.8(3) . . ?
O6A C1A O1A 126.6(4) . . ?
O6A C1A C1B 116.1(4) . 1_556 ?
O1A C1A C1B 117.3(4) . 1_556 ?
C2A O3A Zn1A 112.6(3) . . ?
C3A O4A Zn1A 112.6(3) . . ?
O3A C2A C3A 116.8(5) . . ?
O8A C2A O3A 126.3(5) . . ?
O8A C2A C3A 116.9(5) . . ?
O4A C3A C2A 116.3(5) . . ?
O7A C3A O4A 126.2(5) . . ?
O7A C3A C2A 117.5(5) . . ?
O5A Zn1B O6A 169.00(16) . 1_554 ?
O3B Zn1B O5A 93.56(10) . . ?
O3B Zn1B O6A 86.55(10) . 1_554 ?
O3B Zn1B O4B 79.24(6) . . ?
O3B Zn1B O2B 94.22(7) . . ?
O4B Zn1B O5A 90.08(12) . . ?
O4B Zn1B O6A 100.73(12) . 1_554 ?
O1B Zn1B O5A 102.70(11) . . ?
O1B Zn1B O6A 79.61(10) . 1_554 ?
O1B Zn1B O3B 160.28(8) . . ?
O1B Zn1B O4B 89.54(7) . . ?
O1B Zn1B O2B 99.54(7) . . ?
O2B Zn1B O5A 79.79(11) . . ?
O2B Zn1B O6A 89.23(12) . 1_554 ?
O2B Zn1B O4B 167.64(8) . . ?
C6B N1B H1B 109.0 . . ?
C6B N1B C7B 110.5(5) . . ?
C6B N1B C9B 109.9(6) . . ?
C7B N1B H1B 109.0 . . ?
C9B N1B H1B 109.0 . . ?
C9B N1B C7B 109.5(5) . . ?
C5B N2B H2B 108.9 . . ?
C5B N2B C10B 110.0(5) . . ?
C8B N2B H2B 108.9 . . ?
C8B N2B C5B 110.2(5) . . ?
C8B N2B C10B 109.8(6) . . ?
C10B N2B H2B 108.9 . . ?
N2B C5B H5BA 110.0 . . ?
N2B C5B H5BB 110.0 . . ?
N2B C5B C6B 108.5(6) . . ?
H5BA C5B H5BB 108.4 . . ?
C6B C5B H5BA 110.0 . . ?
C6B C5B H5BB 110.0 . . ?
N1B C6B C5B 107.9(5) . . ?
N1B C6B H6BA 110.1 . . ?
N1B C6B H6BB 110.1 . . ?
C5B C6B H6BA 110.1 . . ?
C5B C6B H6BB 110.1 . . ?
H6BA C6B H6BB 108.4 . . ?
N1B C7B H7BA 110.3 . . ?
N1B C7B H7BB 110.3 . . ?
N1B C7B C8B 106.9(6) . . ?
H7BA C7B H7BB 108.6 . . ?
C8B C7B H7BA 110.3 . . ?
C8B C7B H7BB 110.3 . . ?
N2B C8B C7B 108.6(5) . . ?
N2B C8B H8BA 110.0 . . ?
N2B C8B H8BB 110.0 . . ?
C7B C8B H8BA 110.0 . . ?
C7B C8B H8BB 110.0 . . ?
H8BA C8B H8BB 108.4 . . ?
N1B C9B H9BA 110.0 . . ?
N1B C9B H9BB 110.0 . . ?
N1B C9B C10B 108.7(5) . . ?
H9BA C9B H9BB 108.3 . . ?
C10B C9B H9BA 110.0 . . ?
C10B C9B H9BB 110.0 . . ?
N2B C10B C9B 107.4(5) . . ?
N2B C10B H10C 110.2 . . ?
N2B C10B H10D 110.2 . . ?
C9B C10B H10C 110.2 . . ?
C9B C10B H10D 110.2 . . ?
H10C C10B H10D 108.5 . . ?
H9BC O9B H9BD 109.7 . . ?
H10G O10B H10H 109.6 . . ?
H11C O11B H11D 109.4 . . ?
C2B O3B Zn1B 113.48(6) . . ?
C3B O4B Zn1B 112.8 . . ?
O8B C2B O3B 125.6 . . ?
O8B C2B C3B 118.4 . . ?
O3B C2B C3B 116.0 . . ?
O7B C3B O4B 126.6 . . ?
O7B C3B C2B 117.5 . . ?
O4B C3B C2B 115.9 . . ?
C1B O1B Zn1B 113.3 . . ?
C1B O6B Zn1A 113.17(9) . 1_554 ?
O1B C1B C1A 118.34(18) . 1_554 ?
O1B C1B O6B 126.2 . . ?
O6B C1B C1A 115.41(17) . 1_554 ?
C4B O2B Zn1B 113.3 . . ?
C4B O5B Zn1A 112.24(9) . . ?
O2B C4B C4A 116.49(18) . . ?
O5B C4B C4A 117.13(18) . . ?
O5B C4B O2B 126.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O9A 0.98 2.35 2.982(7) 121.8 2_657
N1A H1A O10A 0.98 1.96 2.751(8) 135.9 .
N2A H2A O8A 0.98 1.94 2.756(8) 138.6 1_455
N2A H2A O7A 0.98 2.08 2.875(7) 136.5 1_455
C6A H6AA O5B 0.97 2.42 3.020(8) 120.0 .
C7A H7AB O11A 0.97 2.26 3.151(10) 152.0 2_657
O9A H9AC O6B 0.85 2.10 2.896(7) 155.5 1_556
O9A H9AD O9B 0.85 2.07 2.918(5) 172.6 1_656
O10A H10E O3A 0.85 2.18 2.963(7) 153.6 2_657
O10A H10F O7A 0.85 2.01 2.834(7) 163.2 .
O11A H11A O3B 0.85 2.03 2.847(7) 160.3 1_655
O11A H11B O8A 0.85 1.95 2.786(7) 169.7 .
N1B H1B O10B 0.98 1.81 2.695(8) 148.1 .
N2B H2B O7B 0.98 2.27 2.972(6) 127.6 1_655
N2B H2B O8B 0.98 1.76 2.644(7) 147.6 1_655
C6B H6BB O5A 0.97 2.47 2.996(9) 114.0 .
C7B H7BA O11B 0.97 2.28 3.087(9) 139.5 2_546
O9B H9BC O8A 0.85 2.10 2.943(6) 170.6 1_454
O9B H9BD O6A 0.85 1.96 2.807(6) 173.2 1_554
O10B H10G O3B 0.85 2.13 2.965(6) 166.2 2_546
O10B H10H O7B 0.85 1.99 2.825(6) 166.5 .
O11B H11C O8B 0.85 1.97 2.784(6) 160.4 .
O11B H11D O3A 0.85 2.01 2.802(6) 155.0 1_455

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
Zn1A O2A C4A O5A 177.6(4) . . . . ?
Zn1A O2A C4A C4B -1.1(4) . . . . ?
Zn1A O1A C1A O6A 177.5(4) . . . . ?
Zn1A O1A C1A C1B -3.2(5) . . . 1_556 ?
Zn1A O3A C2A O8A 174.4(5) . . . . ?
Zn1A O3A C2A C3A -8.3(6) . . . . ?
Zn1A O4A C3A O7A 171.1(5) . . . . ?
Zn1A O4A C3A C2A -10.1(6) . . . . ?
Zn1A O6B C1B C1A -1.6(2) 1_554 . . 1_554 ?
Zn1A O6B C1B O1B 179.30(10) 1_554 . . . ?
Zn1A O5B C4B C4A 2.65(19) . . . . ?
Zn1A O5B C4B O2B -175.49(9) . . . . ?
N1A C7A C8A N2A 16.4(7) . . . . ?
N1A C9A C10A N2A 19.2(9) . . . . ?
N2A C5A C6A N1A 16.1(7) . . . . ?
C5A N2A C8A C7A -70.3(7) . . . . ?
C5A N2A C10A C9A 49.1(8) . . . . ?
C6A N1A C7A C8A 50.7(6) . . . . ?
C6A N1A C9A C10A -72.7(7) . . . . ?
C7A N1A C6A C5A -69.8(6) . . . . ?
C7A N1A C9A C10A 47.2(9) . . . . ?
C8A N2A C5A C6A 50.7(7) . . . . ?
C8A N2A C10A C9A -71.5(7) . . . . ?
C9A N1A C6A C5A 50.7(7) . . . . ?
C9A N1A C7A C8A -68.5(8) . . . . ?
C10A N2A C5A C6A -69.9(7) . . . . ?
C10A N2A C8A C7A 50.6(7) . . . . ?
O2A C4A C4B O2B 177.2(3) . . . . ?
O2A C4A C4B O5B -1.1(4) . . . . ?
O5A C4A C4B O2B -1.6(4) . . . . ?
O5A C4A C4B O5B -179.9(3) . . . . ?
O3A C2A C3A O4A 13.1(7) . . . . ?
O3A C2A C3A O7A -168.0(5) . . . . ?
O8A C2A C3A O4A -169.4(5) . . . . ?
O8A C2A C3A O7A 9.6(8) . . . . ?
Zn1B O5A C4A O2A 178.1(4) . . . . ?
Zn1B O5A C4A C4B -3.3(5) . . . . ?
Zn1B O6A C1A O1A 176.1(4) 1_556 . . . ?
Zn1B O6A C1A C1B -3.2(5) 1_556 . . 1_556 ?
Zn1B O3B C2B O8B 170.4 . . . . ?
Zn1B O3B C2B C3B -8.9 . . . . ?
Zn1B O4B C3B O7B -164.9 . . . . ?
Zn1B O4B C3B C2B 14.4 . . . . ?
Zn1B O1B C1B C1A 0.6(2) . . . 1_554 ?
Zn1B O1B C1B O6B 179.68(6) . . . . ?
Zn1B O2B C4B C4A 5.54(19) . . . . ?
Zn1B O2B C4B O5B -176.3 . . . . ?
N1B C7B C8B N2B -15.4(7) . . . . ?
N1B C9B C10B N2B -15.5(8) . . . . ?
N2B C5B C6B N1B -15.4(7) . . . . ?
C5B N2B C8B C7B 69.5(6) . . . . ?
C5B N2B C10B C9B -51.0(7) . . . . ?
C6B N1B C7B C8B -51.3(6) . . . . ?
C6B N1B C9B C10B 69.9(7) . . . . ?
C7B N1B C6B C5B 69.8(6) . . . . ?
C7B N1B C9B C10B -51.6(8) . . . . ?
C8B N2B C5B C6B -51.3(7) . . . . ?
C8B N2B C10B C9B 70.4(7) . . . . ?
C9B N1B C6B C5B -51.2(7) . . . . ?
C9B N1B C7B C8B 69.8(7) . . . . ?
C10B N2B C5B C6B 69.9(7) . . . . ?
C10B N2B C8B C7B -51.8(7) . . . . ?
O8B C2B C3B O7B -3.9 . . . . ?
O8B C2B C3B O4B 176.7 . . . . ?
O3B C2B C3B O7B 175.5 . . . . ?
O3B C2B C3B O4B -3.9 . . . . ?

_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 1.050
_oxdiff_exptl_absorpt_empirical_full_min 0.948
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.487(19)
2 0.513(19)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnOH_100K
_database_code_depnum_ccdc_archive 'CCDC 1582483'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2017-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 O16 Zn2, 2(C6 H14 N2), 6(H2 O)'
_chemical_formula_sum            'C20 H40 N4 O22 Zn2'
_chemical_formula_weight         819.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H40 N4 O22 Zn2'
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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.384(3)
_cell_length_b                   16.641(5)
_cell_length_c                   9.817(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.30(3)
_cell_angle_gamma                90
_cell_volume                     1532.6(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6239
_cell_measurement_temperature    99.97(16)
_cell_measurement_theta_max      28.9280
_cell_measurement_theta_min      2.4740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0594
-1 -1 0 0.0984
-1 1 0 0.0827
0 1 0 0.0739
0 -1 5 0.0918
1 5 -2 0.1010
0 1 -5 0.1727
0 -1 0 0.0594
1 1 0 0.0721
-1 5 -3 0.1262
0 -5 -2 0.1196

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.133
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9985 -0.9982 0.0015 0.0855 -0.0100 -0.0094
-0.9994 -0.9982 0.0005 -0.0360 0.0789 0.0025
-0.9985 0.9982 -0.0015 -0.0855 0.0100 0.0094
0.0005 0.9982 -0.0010 -0.0248 -0.0344 0.0034
-0.0058 -0.9966 4.9976 -0.0087 0.0234 -0.3628
1.0034 4.9904 -2.0031 -0.0498 -0.2122 0.1549
0.0058 0.9966 -4.9976 0.0087 -0.0234 0.3628
-0.0005 -0.9982 0.0010 0.0248 0.0344 -0.0034
0.9994 0.9982 -0.0005 0.0360 -0.0789 -0.0025
-0.9934 4.9901 -3.0034 -0.1646 -0.1211 0.2387
-0.0002 -4.9917 -1.9936 0.1374 0.1765 0.1266

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11922
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.998
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.075
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_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    -64.00  43.00   1.00    9.17    --   12.31 -57.00  90.00  107
  2  ω    -69.00  47.00   1.00    9.17    --   12.31 -77.00  30.00  116
  3  ω    -25.00  30.00   1.00    9.17    --  -13.41 -99.00 -90.00   55
  4  ω     35.00  76.00   1.00    9.17    --   12.31 178.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0608169000
_diffrn_orient_matrix_UB_12      -0.0248682000
_diffrn_orient_matrix_UB_13      -0.0066364000
_diffrn_orient_matrix_UB_21      -0.0444876000
_diffrn_orient_matrix_UB_22      -0.0344644000
_diffrn_orient_matrix_UB_23      -0.0022349000
_diffrn_orient_matrix_UB_31      -0.0059434000
_diffrn_orient_matrix_UB_32      0.0033633000
_diffrn_orient_matrix_UB_33      -0.0719373000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4806
_reflns_number_total             5289
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.489(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5289
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.047
_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)+(0.0260P)²+0.7120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0675
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.511(17)
 0.489(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O9A(H9AC,H9AD), O10A(H10E,H10F), O11A(H11A,H11B), O9B(H9BC,H9BD), O10B(H10G,
 H10H), O11B(H11C,H11D), O7B(O8B,O3B,O4B,C2B,C3B,O1B,O6B,C1B,O2B,O5B,C4B)
3.b Ternary CH refined with riding coordinates:
 N1A(H1A), N2A(H2A), N1B(H1B), N2B(H2B)
3.c Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,
 H9AB), C10A(H10A,H10B), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB),
 C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10C,H10D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Zn1A Zn 0.34879(6) 0.54628(3) 0.99448(6) 0.01169(17) Uani 1 1 d . . . . .
N1A N 0.1354(5) 0.8288(4) 0.9678(5) 0.0148(12) Uani 1 1 d . . . . .
H1A H 0.2228 0.8610 0.9652 0.018 Uiso 1 1 calc R . . . .
N2A N -0.0866(5) 0.7480(4) 0.9775(5) 0.0126(11) Uani 1 1 d . . . . .
H2A H -0.1743 0.7162 0.9813 0.015 Uiso 1 1 calc R . . . .
C5A C 0.0251(6) 0.7004(4) 0.9039(6) 0.0169(15) Uani 1 1 d . . . . .
H5AA H -0.0139 0.6799 0.8184 0.020 Uiso 1 1 calc R . . . .
H5AB H 0.0569 0.6553 0.9593 0.020 Uiso 1 1 calc R . . . .
C6A C 0.1499(6) 0.7570(4) 0.8775(5) 0.0132(13) Uani 1 1 d . . . . .
H6AA H 0.2395 0.7299 0.8972 0.016 Uiso 1 1 calc R . . . .
H6AB H 0.1485 0.7736 0.7827 0.016 Uiso 1 1 calc R . . . .
C7A C 0.0120(7) 0.8786(5) 0.9206(6) 0.0212(16) Uani 1 1 d . . . . .
H7AA H 0.0337 0.9048 0.8352 0.025 Uiso 1 1 calc R . . . .
H7AB H -0.0077 0.9198 0.9875 0.025 Uiso 1 1 calc R . . . .
C8A C -0.1169(7) 0.8242(5) 0.9013(6) 0.0211(17) Uani 1 1 d . . . . .
H8AA H -0.2012 0.8500 0.9364 0.025 Uiso 1 1 calc R . . . .
H8AB H -0.1334 0.8129 0.8053 0.025 Uiso 1 1 calc R . . . .
C9A C 0.1134(7) 0.8002(5) 1.1101(6) 0.0229(16) Uani 1 1 d . . . . .
H9AA H 0.1252 0.8444 1.1737 0.027 Uiso 1 1 calc R . . . .
H9AB H 0.1828 0.7590 1.1337 0.027 Uiso 1 1 calc R . . . .
C10A C -0.0359(7) 0.7663(5) 1.1179(5) 0.0188(14) Uani 1 1 d . . . . .
H10A H -0.0354 0.7179 1.1728 0.023 Uiso 1 1 calc R . . . .
H10B H -0.0986 0.8052 1.1595 0.023 Uiso 1 1 calc R . . . .
O9A O 0.6972(5) 0.4176(3) 1.2345(5) 0.0248(12) Uani 1 1 d . . . . .
H9AC H 0.6088 0.4246 1.2169 0.037 Uiso 1 1 d G . . . .
H9AD H 0.7357 0.4624 1.2548 0.037 Uiso 1 1 d G . . . .
O10A O 0.4097(5) 0.8583(3) 1.0587(5) 0.0219(11) Uani 1 1 d . . . . .
H10E H 0.4455 0.9048 1.0485 0.033 Uiso 1 1 d G . . . .
H10F H 0.4763 0.8240 1.0681 0.033 Uiso 1 1 d G . . . .
O11A O 0.9471(6) 0.4972(3) 0.8336(5) 0.0326(12) Uani 1 1 d . . . . .
H11A H 0.9352 0.5026 0.7479 0.049 Uiso 1 1 d G . . . .
H11B H 0.8937 0.5302 0.8742 0.049 Uiso 1 1 d G . . . .
O2A O 0.2954(3) 0.4422(2) 0.8883(3) 0.0117(9) Uani 1 1 d . . . . .
O5A O 0.2215(3) 0.4044(2) 0.6796(3) 0.0128(10) Uani 1 1 d . . . . .
C4A C 0.2553(5) 0.4565(3) 0.7678(4) 0.0116(12) Uani 1 1 d . . . . .
O6A O 0.0938(4) 0.5279(2) 1.3222(3) 0.0141(11) Uani 1 1 d . . . . .
O1A O 0.1716(4) 0.5594(2) 1.1157(3) 0.0161(11) Uani 1 1 d . . . . .
C1A C 0.1831(5) 0.5258(3) 1.2305(5) 0.0120(14) Uani 1 1 d . . . . .
O3A O 0.5639(4) 0.5351(2) 0.9447(3) 0.0131(9) Uani 1 1 d . . . . .
O4A O 0.4225(3) 0.6595(2) 1.0562(3) 0.0139(10) Uani 1 1 d . . . . .
O8A O 0.7689(4) 0.6035(2) 0.9691(4) 0.0201(9) Uani 1 1 d . . . . .
O7A O 0.6180(4) 0.7355(2) 1.0389(4) 0.0240(10) Uani 1 1 d . . . . .
C2A C 0.6366(6) 0.5960(3) 0.9773(5) 0.0138(13) Uani 1 1 d . . . . .
C3A C 0.5518(6) 0.6710(3) 1.0285(5) 0.0149(14) Uani 1 1 d . . . . .
Zn1B Zn 0.15447(6) 0.45514(3) 0.49293(6) 0.01141(17) Uani 1 1 d . . . . .
N1B N 0.3722(5) 0.1759(4) 0.5108(4) 0.0114(11) Uani 1 1 d . . . . .
H1B H 0.2849 0.1442 0.4988 0.014 Uiso 1 1 calc R . . . .
N2B N 0.5942(5) 0.2565(4) 0.5403(4) 0.0134(11) Uani 1 1 d . . . . .
H2B H 0.6812 0.2886 0.5520 0.016 Uiso 1 1 calc R . . . .
C5B C 0.4726(6) 0.3017(4) 0.5975(6) 0.0158(15) Uani 1 1 d . . . . .
H5BA H 0.4511 0.3483 0.5414 0.019 Uiso 1 1 calc R . . . .
H5BB H 0.4970 0.3201 0.6889 0.019 Uiso 1 1 calc R . . . .
C6B C 0.3430(6) 0.2459(4) 0.6008(6) 0.0171(14) Uani 1 1 d . . . . .
H6BA H 0.3274 0.2278 0.6932 0.020 Uiso 1 1 calc R . . . .
H6BB H 0.2583 0.2741 0.5685 0.020 Uiso 1 1 calc R . . . .
C7B C 0.4871(6) 0.1237(4) 0.5751(6) 0.0137(14) Uani 1 1 d . . . . .
H7BA H 0.5161 0.0824 0.5116 0.016 Uiso 1 1 calc R . . . .
H7BB H 0.4519 0.0977 0.6562 0.016 Uiso 1 1 calc R . . . .
C8B C 0.6142(6) 0.1787(5) 0.6124(6) 0.0136(14) Uani 1 1 d . . . . .
H8BA H 0.6189 0.1874 0.7101 0.016 Uiso 1 1 calc R . . . .
H8BB H 0.7025 0.1537 0.5853 0.016 Uiso 1 1 calc R . . . .
C9B C 0.4191(7) 0.2047(4) 0.3747(5) 0.0176(14) Uani 1 1 d . . . . .
H9BA H 0.3528 0.2447 0.3392 0.021 Uiso 1 1 calc R . . . .
H9BB H 0.4210 0.1601 0.3110 0.021 Uiso 1 1 calc R . . . .
C10B C 0.5681(6) 0.2413(4) 0.3908(6) 0.0167(14) Uani 1 1 d . . . . .
H10C H 0.6390 0.2045 0.3566 0.020 Uiso 1 1 calc R . . . .
H10D H 0.5735 0.2912 0.3401 0.020 Uiso 1 1 calc R . . . .
O9B O -0.1852(4) 0.5788(3) 0.2624(4) 0.0240(12) Uani 1 1 d . . . . .
H9BC H -0.1918 0.5836 0.1763 0.036 Uiso 1 1 d G . . . .
H9BD H -0.1003 0.5654 0.2855 0.036 Uiso 1 1 d G . . . .
O10B O 0.1061(5) 0.1371(3) 0.4252(5) 0.0209(11) Uani 1 1 d . . . . .
H10G H 0.0840 0.0877 0.4326 0.031 Uiso 1 1 d G . . . .
H10H H 0.0427 0.1659 0.4619 0.031 Uiso 1 1 d G . . . .
O11B O -0.4206(5) 0.5079(3) 0.6635(4) 0.0294(12) Uani 1 1 d . . . . .
H11C H -0.3605 0.4736 0.6361 0.044 Uiso 1 1 d G . . . .
H11D H -0.4096 0.5144 0.7490 0.044 Uiso 1 1 d G . . . .
O7B O -0.0963(2) 0.25729(10) 0.4803(2) 0.0217(10) Uani 1 1 d . . . . .
O8B O -0.24116(15) 0.38215(13) 0.5897(2) 0.0173(8) Uani 1 1 d G . . . .
O3B O -0.05770(13) 0.46210(10) 0.55006(15) 0.0138(10) Uani 1 1 d G . . . .
O4B O 0.07877(16) 0.34264(9) 0.42878(15) 0.0142(10) Uani 1 1 d G . . . .
C2B C -0.12191(14) 0.39540(11) 0.54541(16) 0.0103(12) Uani 1 1 d G . . . .
C3B C -0.03985(17) 0.32498(10) 0.47858(16) 0.0136(14) Uani 1 1 d G . . . .
O1B O 0.33079(15) 0.44038(12) 0.37274(16) 0.0125(10) Uani 1 1 d G . . . .
O6B O 0.4136(2) 0.47739(17) 0.16959(18) 0.0141(11) Uani 1 1 d G . . . .
C1B C 0.32049(19) 0.47603(14) 0.26216(15) 0.0118(14) Uani 1 1 d G . . . .
O2B O 0.21523(16) 0.55878(10) 0.59888(17) 0.0138(10) Uani 1 1 d G . . . .
O5B O 0.2846(2) 0.59798(15) 0.8089(2) 0.0129(10) Uani 1 1 d G . . . .
C4B C 0.25046(18) 0.54601(13) 0.72157(16) 0.0119(12) Uani 1 1 d G . . . .


_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
Zn1A O2A 2.077(4) . ?
Zn1A O1A 2.078(3) . ?
Zn1A O3A 2.096(3) . ?
Zn1A O4A 2.091(4) . ?
Zn1A O6B 2.143(3) 1_556 ?
Zn1A O5B 2.091(3) . ?
N1A H1A 0.9800 . ?
N1A C6A 1.496(8) . ?
N1A C7A 1.489(8) . ?
N1A C9A 1.494(7) . ?
N2A H2A 0.9800 . ?
N2A C5A 1.511(7) . ?
N2A C8A 1.496(9) . ?
N2A C10A 1.480(7) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.529(9) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.520(10) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.514(9) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
O9A H9AC 0.8515 . ?
O9A H9AD 0.8506 . ?
O10A H10E 0.8494 . ?
O10A H10F 0.8503 . ?
O11A H11A 0.8506 . ?
O11A H11B 0.8493 . ?
O2A C4A 1.256(5) . ?
O5A C4A 1.261(6) . ?
O5A Zn1B 2.101(4) . ?
C4A C4B 1.558(5) . ?
O6A C1A 1.245(5) . ?
O6A Zn1B 2.134(4) 1_556 ?
O1A C1A 1.260(6) . ?
C1A C1B 1.558(7) 1_556 ?
O3A C2A 1.259(6) . ?
O4A C3A 1.264(6) . ?
O8A C2A 1.252(6) . ?
O7A C3A 1.243(6) . ?
C2A C3A 1.570(7) . ?
Zn1B O6A 2.134(4) 1_554 ?
Zn1B O3B 2.0839(15) . ?
Zn1B O4B 2.0942(18) . ?
Zn1B O1B 2.0685(14) . ?
Zn1B O2B 2.0867(17) . ?
N1B H1B 0.9800 . ?
N1B C6B 1.491(8) . ?
N1B C7B 1.512(8) . ?
N1B C9B 1.495(7) . ?
N2B H2B 0.9800 . ?
N2B C5B 1.487(7) . ?
N2B C8B 1.487(9) . ?
N2B C10B 1.504(7) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6B 1.532(9) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.540(9) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.529(9) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
O9B H9BC 0.8496 . ?
O9B H9BD 0.8519 . ?
O10B H10G 0.8514 . ?
O10B H10H 0.8496 . ?
O11B H11C 0.8503 . ?
O11B H11D 0.8500 . ?
O7B C3B 1.2450 . ?
O8B C2B 1.2298 . ?
O3B C2B 1.2633 . ?
O4B C3B 1.2606 . ?
C2B C3B 1.5555 . ?
O1B C1B 1.2389 . ?
O6B Zn1A 2.143(3) 1_554 ?
O6B C1B 1.2748 . ?
C1B C1A 1.558(5) 1_554 ?
O2B C4B 1.2598 . ?
O5B C4B 1.2541 . ?

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
O2A Zn1A O1A 100.82(14) . . ?
O2A Zn1A O3A 91.81(13) . . ?
O2A Zn1A O4A 166.13(13) . . ?
O2A Zn1A O6B 90.99(16) . 1_556 ?
O2A Zn1A O5B 81.05(10) . . ?
O1A Zn1A O3A 158.48(14) . . ?
O1A Zn1A O4A 90.19(14) . . ?
O1A Zn1A O6B 79.22(15) . 1_556 ?
O1A Zn1A O5B 103.72(12) . . ?
O3A Zn1A O6B 83.24(14) . 1_556 ?
O4A Zn1A O3A 80.42(13) . . ?
O4A Zn1A O6B 99.41(14) . 1_556 ?
O5B Zn1A O3A 95.35(11) . . ?
O5B Zn1A O4A 88.21(11) . . ?
O5B Zn1A O6B 171.88(16) . 1_556 ?
C6A N1A H1A 109.5 . . ?
C7A N1A H1A 109.5 . . ?
C7A N1A C6A 109.9(5) . . ?
C7A N1A C9A 110.2(5) . . ?
C9A N1A H1A 109.5 . . ?
C9A N1A C6A 108.4(5) . . ?
C5A N2A H2A 109.1 . . ?
C8A N2A H2A 109.1 . . ?
C8A N2A C5A 109.4(5) . . ?
C10A N2A H2A 109.1 . . ?
C10A N2A C5A 110.0(5) . . ?
C10A N2A C8A 110.2(5) . . ?
N2A C5A H5AA 110.2 . . ?
N2A C5A H5AB 110.2 . . ?
N2A C5A C6A 107.5(5) . . ?
H5AA C5A H5AB 108.5 . . ?
C6A C5A H5AA 110.2 . . ?
C6A C5A H5AB 110.2 . . ?
N1A C6A C5A 108.1(4) . . ?
N1A C6A H6AA 110.1 . . ?
N1A C6A H6AB 110.1 . . ?
C5A C6A H6AA 110.1 . . ?
C5A C6A H6AB 110.1 . . ?
H6AA C6A H6AB 108.4 . . ?
N1A C7A H7AA 110.0 . . ?
N1A C7A H7AB 110.0 . . ?
N1A C7A C8A 108.6(6) . . ?
H7AA C7A H7AB 108.4 . . ?
C8A C7A H7AA 110.0 . . ?
C8A C7A H7AB 110.0 . . ?
N2A C8A C7A 107.5(5) . . ?
N2A C8A H8AA 110.2 . . ?
N2A C8A H8AB 110.2 . . ?
C7A C8A H8AA 110.2 . . ?
C7A C8A H8AB 110.2 . . ?
H8AA C8A H8AB 108.5 . . ?
N1A C9A H9AA 110.0 . . ?
N1A C9A H9AB 110.0 . . ?
N1A C9A C10A 108.3(5) . . ?
H9AA C9A H9AB 108.4 . . ?
C10A C9A H9AA 110.0 . . ?
C10A C9A H9AB 110.0 . . ?
N2A C10A C9A 107.9(4) . . ?
N2A C10A H10A 110.1 . . ?
N2A C10A H10B 110.1 . . ?
C9A C10A H10A 110.1 . . ?
C9A C10A H10B 110.1 . . ?
H10A C10A H10B 108.4 . . ?
H9AC O9A H9AD 109.5 . . ?
H10E O10A H10F 109.5 . . ?
H11A O11A H11B 109.3 . . ?
C4A O2A Zn1A 112.3(3) . . ?
C4A O5A Zn1B 112.9(3) . . ?
O2A C4A O5A 125.6(5) . . ?
O2A C4A C4B 117.5(4) . . ?
O5A C4A C4B 116.9(4) . . ?
C1A O6A Zn1B 112.4(3) . 1_556 ?
C1A O1A Zn1A 114.3(3) . . ?
O6A C1A O1A 126.1(4) . . ?
O6A C1A C1B 116.0(4) . 1_556 ?
O1A C1A C1B 117.9(4) . 1_556 ?
C2A O3A Zn1A 112.8(3) . . ?
C3A O4A Zn1A 112.8(3) . . ?
O3A C2A C3A 116.5(4) . . ?
O8A C2A O3A 126.6(5) . . ?
O8A C2A C3A 116.8(5) . . ?
O4A C3A C2A 116.3(4) . . ?
O7A C3A O4A 126.5(5) . . ?
O7A C3A C2A 117.2(4) . . ?
O5A Zn1B O6A 169.14(15) . 1_554 ?
O3B Zn1B O5A 93.23(10) . . ?
O3B Zn1B O6A 86.56(10) . 1_554 ?
O3B Zn1B O4B 79.10(6) . . ?
O3B Zn1B O2B 94.12(6) . . ?
O4B Zn1B O5A 89.75(11) . . ?
O4B Zn1B O6A 100.85(11) . 1_554 ?
O1B Zn1B O5A 102.85(11) . . ?
O1B Zn1B O6A 79.76(10) . 1_554 ?
O1B Zn1B O3B 160.32(8) . . ?
O1B Zn1B O4B 89.57(6) . . ?
O1B Zn1B O2B 99.75(7) . . ?
O2B Zn1B O5A 79.89(10) . . ?
O2B Zn1B O6A 89.28(12) . 1_554 ?
O2B Zn1B O4B 167.35(7) . . ?
C6B N1B H1B 109.1 . . ?
C6B N1B C7B 109.9(5) . . ?
C6B N1B C9B 110.0(5) . . ?
C7B N1B H1B 109.1 . . ?
C9B N1B H1B 109.1 . . ?
C9B N1B C7B 109.6(4) . . ?
C5B N2B H2B 108.9 . . ?
C5B N2B C10B 110.1(5) . . ?
C8B N2B H2B 108.9 . . ?
C8B N2B C5B 110.5(4) . . ?
C8B N2B C10B 109.5(5) . . ?
C10B N2B H2B 108.9 . . ?
N2B C5B H5BA 110.0 . . ?
N2B C5B H5BB 110.0 . . ?
N2B C5B C6B 108.5(5) . . ?
H5BA C5B H5BB 108.4 . . ?
C6B C5B H5BA 110.0 . . ?
C6B C5B H5BB 110.0 . . ?
N1B C6B C5B 107.7(4) . . ?
N1B C6B H6BA 110.2 . . ?
N1B C6B H6BB 110.2 . . ?
C5B C6B H6BA 110.2 . . ?
C5B C6B H6BB 110.2 . . ?
H6BA C6B H6BB 108.5 . . ?
N1B C7B H7BA 110.2 . . ?
N1B C7B H7BB 110.2 . . ?
N1B C7B C8B 107.4(5) . . ?
H7BA C7B H7BB 108.5 . . ?
C8B C7B H7BA 110.2 . . ?
C8B C7B H7BB 110.2 . . ?
N2B C8B C7B 108.4(5) . . ?
N2B C8B H8BA 110.0 . . ?
N2B C8B H8BB 110.0 . . ?
C7B C8B H8BA 110.0 . . ?
C7B C8B H8BB 110.0 . . ?
H8BA C8B H8BB 108.4 . . ?
N1B C9B H9BA 109.9 . . ?
N1B C9B H9BB 109.9 . . ?
N1B C9B C10B 108.8(5) . . ?
H9BA C9B H9BB 108.3 . . ?
C10B C9B H9BA 109.9 . . ?
C10B C9B H9BB 109.9 . . ?
N2B C10B C9B 107.3(4) . . ?
N2B C10B H10C 110.3 . . ?
N2B C10B H10D 110.3 . . ?
C9B C10B H10C 110.3 . . ?
C9B C10B H10D 110.3 . . ?
H10C C10B H10D 108.5 . . ?
H9BC O9B H9BD 109.7 . . ?
H10G O10B H10H 109.5 . . ?
H11C O11B H11D 109.3 . . ?
C2B O3B Zn1B 113.5 . . ?
C3B O4B Zn1B 112.8 . . ?
O8B C2B O3B 125.6 . . ?
O8B C2B C3B 118.5 . . ?
O3B C2B C3B 115.9 . . ?
O7B C3B O4B 126.6 . . ?
O7B C3B C2B 117.5 . . ?
O4B C3B C2B 116.0 . . ?
C1B O1B Zn1B 113.3 . . ?
C1B O6B Zn1A 113.26(8) . 1_554 ?
O1B C1B C1A 118.51(17) . 1_554 ?
O1B C1B O6B 126.3 . . ?
O6B C1B C1A 115.18(17) . 1_554 ?
C4B O2B Zn1B 113.6 . . ?
C4B O5B Zn1A 112.08(8) . . ?
O2B C4B C4A 116.45(17) . . ?
O5B C4B C4A 117.05(17) . . ?
O5B C4B O2B 126.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O9A 0.98 2.32 2.956(7) 122.2 2_657
N1A H1A O10A 0.98 1.96 2.749(7) 135.6 .
N2A H2A O8A 0.98 1.95 2.762(7) 138.2 1_455
N2A H2A O7A 0.98 2.07 2.858(6) 136.4 1_455
C6A H6AA O5B 0.97 2.40 3.016(7) 120.8 .
C7A H7AB O11A 0.97 2.24 3.133(9) 152.6 2_657
O9A H9AC O6B 0.85 2.07 2.899(6) 162.7 1_556
O9A H9AD O9B 0.85 2.07 2.911(5) 167.7 1_656
O10A H10E O3A 0.85 2.17 2.952(6) 152.7 2_657
O10A H10F O7A 0.85 2.01 2.838(7) 164.7 .
O11A H11A O3B 0.85 2.06 2.843(6) 153.2 1_655
O11A H11B O8A 0.85 1.94 2.793(6) 178.5 .
N1B H1B O10B 0.98 1.82 2.696(7) 147.8 .
N2B H2B O7B 0.98 2.28 2.976(5) 127.2 1_655
N2B H2B O8B 0.98 1.75 2.638(7) 148.1 1_655
C6B H6BB O5A 0.97 2.46 2.983(8) 113.9 .
C7B H7BA O11B 0.97 2.29 3.086(8) 139.1 2_546
O9B H9BC O8A 0.85 2.09 2.931(6) 172.9 1_454
O9B H9BD O6A 0.85 1.95 2.800(6) 174.2 1_554
O10B H10G O3B 0.85 2.11 2.959(5) 172.6 2_546
O10B H10H O7B 0.85 2.01 2.818(5) 157.5 .
O11B H11C O8B 0.85 1.95 2.792(5) 170.5 .
O11B H11D O3A 0.85 1.97 2.804(5) 165.5 1_455

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
Zn1A O2A C4A O5A 177.4(4) . . . . ?
Zn1A O2A C4A C4B -0.9(4) . . . . ?
Zn1A O1A C1A O6A 177.1(4) . . . . ?
Zn1A O1A C1A C1B -3.5(5) . . . 1_556 ?
Zn1A O3A C2A O8A 174.3(4) . . . . ?
Zn1A O3A C2A C3A -8.0(5) . . . . ?
Zn1A O4A C3A O7A 171.0(5) . . . . ?
Zn1A O4A C3A C2A -9.6(5) . . . . ?
Zn1A O6B C1B C1A -1.5(2) 1_554 . . 1_554 ?
Zn1A O6B C1B O1B 179.55(9) 1_554 . . . ?
Zn1A O5B C4B C4A 2.63(18) . . . . ?
Zn1A O5B C4B O2B -175.80(8) . . . . ?
N1A C7A C8A N2A 17.8(7) . . . . ?
N1A C9A C10A N2A 19.2(8) . . . . ?
N2A C5A C6A N1A 16.6(6) . . . . ?
C5A N2A C8A C7A -71.4(6) . . . . ?
C5A N2A C10A C9A 48.9(7) . . . . ?
C6A N1A C7A C8A 49.8(6) . . . . ?
C6A N1A C9A C10A -72.6(7) . . . . ?
C7A N1A C6A C5A -70.2(6) . . . . ?
C7A N1A C9A C10A 47.7(8) . . . . ?
C8A N2A C5A C6A 50.8(6) . . . . ?
C8A N2A C10A C9A -71.7(7) . . . . ?
C9A N1A C6A C5A 50.3(6) . . . . ?
C9A N1A C7A C8A -69.5(7) . . . . ?
C10A N2A C5A C6A -70.3(6) . . . . ?
C10A N2A C8A C7A 49.6(6) . . . . ?
O2A C4A C4B O2B 177.4(3) . . . . ?
O2A C4A C4B O5B -1.2(4) . . . . ?
O5A C4A C4B O2B -1.1(4) . . . . ?
O5A C4A C4B O5B -179.7(3) . . . . ?
O3A C2A C3A O4A 12.5(7) . . . . ?
O3A C2A C3A O7A -168.1(5) . . . . ?
O8A C2A C3A O4A -169.6(5) . . . . ?
O8A C2A C3A O7A 9.8(7) . . . . ?
Zn1B O5A C4A O2A 178.1(3) . . . . ?
Zn1B O5A C4A C4B -3.5(4) . . . . ?
Zn1B O6A C1A O1A 176.0(4) 1_556 . . . ?
Zn1B O6A C1A C1B -3.4(5) 1_556 . . 1_556 ?
Zn1B O3B C2B O8B 170.6 . . . . ?
Zn1B O3B C2B C3B -8.8 . . . . ?
Zn1B O4B C3B O7B -165.0 . . . . ?
Zn1B O4B C3B C2B 14.4 . . . . ?
Zn1B O1B C1B C1A 0.7(2) . . . 1_554 ?
Zn1B O1B C1B O6B 179.60(5) . . . . ?
Zn1B O2B C4B C4A 5.15(18) . . . . ?
Zn1B O2B C4B O5B -176.4 . . . . ?
N1B C7B C8B N2B -14.8(6) . . . . ?
N1B C9B C10B N2B -16.1(7) . . . . ?
N2B C5B C6B N1B -15.9(6) . . . . ?
C5B N2B C8B C7B 69.1(6) . . . . ?
C5B N2B C10B C9B -50.6(7) . . . . ?
C6B N1B C7B C8B -51.8(5) . . . . ?
C6B N1B C9B C10B 70.2(6) . . . . ?
C7B N1B C6B C5B 70.1(6) . . . . ?
C7B N1B C9B C10B -50.8(7) . . . . ?
C8B N2B C5B C6B -51.0(6) . . . . ?
C8B N2B C10B C9B 71.1(6) . . . . ?
C9B N1B C6B C5B -50.7(6) . . . . ?
C9B N1B C7B C8B 69.2(6) . . . . ?
C10B N2B C5B C6B 70.1(6) . . . . ?
C10B N2B C8B C7B -52.4(6) . . . . ?
O8B C2B C3B O7B -3.9 . . . . ?
O8B C2B C3B O4B 176.6 . . . . ?
O3B C2B C3B O7B 175.5 . . . . ?
O3B C2B C3B O4B -4.0 . . . . ?

_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 1.045
_oxdiff_exptl_absorpt_empirical_full_min 0.959
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.511(17)
2 0.489(17)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnOH_250K
_database_code_depnum_ccdc_archive 'CCDC 1582484'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H20 N2 O11 Zn'
_chemical_formula_weight         409.65

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.422(3)
_cell_length_b                   16.803(5)
_cell_length_c                   9.788(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.43(3)
_cell_angle_gamma                90
_cell_volume                     1549.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    4799
_cell_measurement_theta_min      2.4560
_cell_measurement_theta_max      28.1460

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.133
_exptl_absorpt_coefficient_mu    1.648
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_process_details   
;
Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            11744
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.409
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.996
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3042
_reflns_number_gt                2480
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+0.9240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3042
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.09903(3) 0.45401(2) 0.25137(3) 0.02418(11) Uani 1 1 d . . . . .
O1 O -0.07819(18) 0.44067(11) 0.37179(17) 0.0299(4) Uani 1 1 d . . . . .
O2 O 0.04349(19) 0.55710(10) 0.14419(17) 0.0273(4) Uani 1 1 d . . . . .
O3 O 0.31134(18) 0.46192(10) 0.19792(18) 0.0292(4) Uani 1 1 d . . . . .
O4 O 0.17194(18) 0.34136(11) 0.31382(18) 0.0299(4) Uani 1 1 d . . . . .
O5 O -0.03019(18) 0.59565(10) -0.06439(17) 0.0266(4) Uani 1 1 d . . . . .
O6 O -0.16039(18) 0.47595(11) 0.57453(17) 0.0302(4) Uani 1 1 d . . . . .
C1 C -0.0689(2) 0.47553(15) 0.4844(3) 0.0227(6) Uani 1 1 d . . . . .
C2 C 0.3783(3) 0.39802(17) 0.2156(3) 0.0299(6) Uani 1 1 d . . . . .
C3 C 0.2955(3) 0.32641(16) 0.2744(3) 0.0295(6) Uani 1 1 d . . . . .
C4 C 0.0036(3) 0.54390(14) 0.0230(3) 0.0224(5) Uani 1 1 d . . . . .
O7 O 0.3560(2) 0.26122(12) 0.2785(2) 0.0517(6) Uani 1 1 d . . . . .
O8 O 0.5040(2) 0.38691(14) 0.1879(3) 0.0662(8) Uani 1 1 d . . . . .
O9 O 0.4410(3) 0.58204(17) 0.4871(3) 0.0635(7) Uani 1 1 d G . . . .
H9C H 0.3582 0.5719 0.4546 0.095 Uiso 1 1 d G U . . .
H9D H 0.4515 0.5608 0.5658 0.095 Uiso 1 1 d G U . . .
O10 O 0.1526(2) 0.13916(14) 0.3147(3) 0.0516(6) Uani 1 1 d G . . . .
H10C H 0.2181 0.1725 0.2994 0.077 Uiso 1 1 d G U . . .
H10D H 0.1850 0.0921 0.3070 0.077 Uiso 1 1 d G U . . .
O11 O 0.67897(16) 0.50300(13) 0.0852(2) 0.0640(7) Uani 1 1 d G . . . .
H11A H 0.6655 0.5095 -0.0005 0.096 Uiso 1 1 d G U . . .
H11B H 0.6115 0.4752 0.1166 0.096 Uiso 1 1 d G U . . .
N1 N -0.11877(10) 0.17450(5) 0.23227(13) 0.0306(5) Uani 1 1 d G . . . .
H1 H -0.0306 0.1424 0.2371 0.037 Uiso 1 1 calc R U . . .
N2 N -0.33896(9) 0.25453(6) 0.22065(14) 0.0289(5) Uani 1 1 d G . . . .
H2 H -0.4270 0.2867 0.2163 0.035 Uiso 1 1 calc R U . . .
C5 C -0.22367(10) 0.29904(6) 0.15350(13) 0.0343(7) Uani 1 1 d G . . . .
H5A H -0.1986 0.3465 0.2071 0.041 Uiso 1 1 calc R U . . .
H5B H -0.2555 0.3162 0.0621 0.041 Uiso 1 1 calc R U . . .
C6 C -0.09572(10) 0.24491(6) 0.14329(9) 0.0343(7) Uani 1 1 d G . . . .
H6A H -0.0844 0.2279 0.0484 0.041 Uiso 1 1 calc R U . . .
H6B H -0.0095 0.2732 0.1732 0.041 Uiso 1 1 calc R U . . .
C7 C -0.23598(11) 0.12482(6) 0.17271(15) 0.0336(7) Uani 1 1 d G . . . .
H7A H -0.2583 0.0813 0.2353 0.040 Uiso 1 1 calc R U . . .
H7B H -0.2071 0.1017 0.0858 0.040 Uiso 1 1 calc R U . . .
C8 C -0.36524(10) 0.17733(8) 0.14986(12) 0.0350(7) Uani 1 1 d G . . . .
H8A H -0.3819 0.1863 0.0518 0.042 Uiso 1 1 calc R U . . .
H8B H -0.4494 0.1515 0.1865 0.042 Uiso 1 1 calc R U . . .
C9 C -0.15388(12) 0.20091(9) 0.37174(11) 0.0452(8) Uani 1 1 d G . . . .
H9A H -0.0830 0.2394 0.4054 0.054 Uiso 1 1 calc R U . . .
H9B H -0.1535 0.1552 0.4340 0.054 Uiso 1 1 calc R U . . .
C10 C -0.29928(12) 0.23896(8) 0.36654(12) 0.0420(8) Uani 1 1 d G . . . .
H10A H -0.3689 0.2033 0.4073 0.050 Uiso 1 1 calc R U . . .
H10B H -0.2977 0.2890 0.4181 0.050 Uiso 1 1 calc R U . . .


_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 O1 2.0799(18) . ?
Zn1 O3 2.0845(18) . ?
Zn1 O2 2.0851(18) . ?
Zn1 O5 2.0993(18) 3_565 ?
Zn1 O4 2.0995(19) . ?
Zn1 O6 2.1386(19) 3_566 ?
O1 C1 1.249(3) . ?
O2 C4 1.255(3) . ?
O3 C2 1.255(3) . ?
O4 C3 1.261(3) . ?
O5 C4 1.255(3) . ?
O5 Zn1 2.0993(18) 3_565 ?
O6 C1 1.249(3) . ?
O6 Zn1 2.1386(19) 3_566 ?
C1 C1 1.560(5) 3_566 ?
C2 O8 1.236(3) . ?
C2 C3 1.553(4) . ?
C3 O7 1.235(3) . ?
C4 C4 1.543(5) 3_565 ?
O9 H9C 0.8522 . ?
O9 H9D 0.8518 . ?
O10 H10C 0.8502 . ?
O10 H10D 0.8525 . ?
O11 H11A 0.8528 . ?
O11 H11B 0.8523 . ?
N1 C9 1.4807 . ?
N1 C6 1.4882 . ?
N1 C7 1.4914 . ?
N1 H1 0.9900 . ?
N2 C5 1.4856 . ?
N2 C8 1.4885 . ?
N2 C10 1.4902 . ?
N2 H2 0.9900 . ?
C5 C6 1.5155 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.5160 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.5115 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?

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
O1 Zn1 O3 159.74(7) . . ?
O1 Zn1 O2 100.35(7) . . ?
O3 Zn1 O2 92.93(7) . . ?
O1 Zn1 O5 102.49(7) . 3_565 ?
O3 Zn1 O5 94.82(7) . 3_565 ?
O2 Zn1 O5 79.83(7) . 3_565 ?
O1 Zn1 O4 89.96(7) . . ?
O3 Zn1 O4 79.71(7) . . ?
O2 Zn1 O4 166.34(7) . . ?
O5 Zn1 O4 89.27(7) 3_565 . ?
O1 Zn1 O6 79.20(7) . 3_566 ?
O3 Zn1 O6 85.58(7) . 3_566 ?
O2 Zn1 O6 90.18(7) . 3_566 ?
O5 Zn1 O6 170.01(7) 3_565 3_566 ?
O4 Zn1 O6 100.61(8) . 3_566 ?
C1 O1 Zn1 114.19(15) . . ?
C4 O2 Zn1 113.22(15) . . ?
C2 O3 Zn1 113.15(16) . . ?
C3 O4 Zn1 112.86(16) . . ?
C4 O5 Zn1 112.73(15) . 3_565 ?
C1 O6 Zn1 112.85(16) . 3_566 ?
O6 C1 O1 126.3(2) . . ?
O6 C1 C1 116.4(3) . 3_566 ?
O1 C1 C1 117.4(3) . 3_566 ?
O8 C2 O3 125.5(3) . . ?
O8 C2 C3 117.2(2) . . ?
O3 C2 C3 117.3(2) . . ?
O7 C3 O4 126.6(3) . . ?
O7 C3 C2 117.6(2) . . ?
O4 C3 C2 115.8(2) . . ?
O5 C4 O2 125.9(2) . . ?
O5 C4 C4 117.1(3) . 3_565 ?
O2 C4 C4 117.0(3) . 3_565 ?
H9C O9 H9D 109.8 . . ?
H10C O10 H10D 109.5 . . ?
H11A O11 H11B 109.3 . . ?
C9 N1 C6 109.9 . . ?
C9 N1 C7 110.4 . . ?
C6 N1 C7 109.5 . . ?
C9 N1 H1 109.0 . . ?
C6 N1 H1 109.0 . . ?
C7 N1 H1 109.0 . . ?
C5 N2 C8 110.4 . . ?
C5 N2 C10 110.1 . . ?
C8 N2 C10 109.1 . . ?
C5 N2 H2 109.1 . . ?
C8 N2 H2 109.1 . . ?
C10 N2 H2 109.1 . . ?
N2 C5 C6 108.6 . . ?
N2 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
N2 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
N1 C6 C5 108.1 . . ?
N1 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
N1 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N1 C7 C8 108.4 . . ?
N1 C7 H7A 110.0 . . ?
C8 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
N2 C8 C7 108.4 . . ?
N2 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
N2 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N1 C9 C10 108.6 . . ?
N1 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
N1 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
N2 C10 C9 108.2 . . ?
N2 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
N2 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?

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 O6 C1 O1 -178.8(2) 3_566 . . . ?
Zn1 O6 C1 C1 0.3(3) 3_566 . . 3_566 ?
Zn1 O1 C1 O6 -179.4(2) . . . . ?
Zn1 O1 C1 C1 1.6(3) . . . 3_566 ?
Zn1 O3 C2 O8 177.8(3) . . . . ?
Zn1 O3 C2 C3 -0.9(3) . . . . ?
Zn1 O4 C3 O7 -168.4(2) . . . . ?
Zn1 O4 C3 C2 11.7(3) . . . . ?
O8 C2 C3 O7 -6.4(4) . . . . ?
O3 C2 C3 O7 172.5(3) . . . . ?
O8 C2 C3 O4 173.5(3) . . . . ?
O3 C2 C3 O4 -7.6(4) . . . . ?
Zn1 O5 C4 O2 -177.38(19) 3_565 . . . ?
Zn1 O5 C4 C4 3.0(3) 3_565 . . 3_565 ?
Zn1 O2 C4 O5 -177.10(19) . . . . ?
Zn1 O2 C4 C4 2.5(3) . . . 3_565 ?
C8 N2 C5 C6 -52.5 . . . . ?
C10 N2 C5 C6 68.1 . . . . ?
C9 N1 C6 C5 -52.6 . . . . ?
C7 N1 C6 C5 68.8 . . . . ?
N2 C5 C6 N1 -13.2 . . . . ?
C9 N1 C7 C8 67.1 . . . . ?
C6 N1 C7 C8 -54.0 . . . . ?
C5 N2 C8 C7 67.2 . . . . ?
C10 N2 C8 C7 -53.9 . . . . ?
N1 C7 C8 N2 -11.5 . . . . ?
C6 N1 C9 C10 69.0 . . . . ?
C7 N1 C9 C10 -51.8 . . . . ?
C5 N2 C10 C9 -51.8 . . . . ?
C8 N2 C10 C9 69.4 . . . . ?
N1 C9 C10 N2 -14.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9C O6 0.85 2.04 2.868(3) 162.5 3_566
O10 H10D O3 0.85 2.19 3.000(3) 159.4 2_545
O10 H10C O7 0.85 1.99 2.836(3) 172.1 .
O11 H11A O3 0.85 2.01 2.837(3) 163.9 3_665
O11 H11B O8 0.85 1.94 2.760(2) 162.0 .
N1 H1 O10 0.99 1.87 2.727(2) 143.1 .
N2 H2 O7 0.99 2.19 2.945(2) 131.9 1_455
N2 H2 O8 0.99 1.82 2.687(2) 143.7 1_455
C6 H6B O5 0.98 2.48 3.038(2) 115.9 3_565
C7 H7A O11 0.98 2.30 3.167(3) 146.3 2_545

_refine_diff_density_max         0.357
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.083

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnOH_270K
_database_code_depnum_ccdc_archive 'CCDC 1582482'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 O8 Zn, C6 H14 N2, 3(H2 O)'
_chemical_formula_sum            'C10 H20 N2 O11 Zn'
_chemical_formula_weight         409.67

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.434(3)
_cell_length_b                   16.817(5)
_cell_length_c                   9.782(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.45(3)
_cell_angle_gamma                90
_cell_volume                     1551.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    270(2)
_cell_measurement_reflns_used    4532
_cell_measurement_theta_min      2.4540
_cell_measurement_theta_max      28.1430

_exptl_crystal_description       'needle '
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.133
_exptl_absorpt_coefficient_mu    1.646
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_process_details   
;
Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      270(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            11764
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.409
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3046
_reflns_number_gt                2415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+0.7610P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3046
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.09958(3) 0.45398(2) 0.25152(3) 0.02661(11) Uani 1 1 d . . . . .
O1 O -0.07763(18) 0.44073(11) 0.37156(18) 0.0321(4) Uani 1 1 d . . . . .
O2 O 0.04399(19) 0.55707(10) 0.14427(17) 0.0300(4) Uani 1 1 d . . . . .
O3 O 0.31143(18) 0.46162(11) 0.19792(19) 0.0319(4) Uani 1 1 d . . . . .
O4 O 0.17215(18) 0.34135(11) 0.31389(18) 0.0336(5) Uani 1 1 d . . . . .
O5 O -0.03044(18) 0.59566(10) -0.06437(17) 0.0295(4) Uani 1 1 d . . . . .
O6 O -0.16025(18) 0.47628(11) 0.57420(17) 0.0323(4) Uani 1 1 d . . . . .
C1 C -0.0688(2) 0.47555(15) 0.4842(3) 0.0244(6) Uani 1 1 d . . . . .
C2 C 0.3784(3) 0.39791(17) 0.2155(3) 0.0330(7) Uani 1 1 d . . . . .
C3 C 0.2959(3) 0.32658(17) 0.2743(3) 0.0324(6) Uani 1 1 d . . . . .
C4 C 0.0042(3) 0.54381(14) 0.0232(3) 0.0239(6) Uani 1 1 d . . . . .
O7 O 0.3559(2) 0.26120(13) 0.2784(3) 0.0574(7) Uani 1 1 d . . . . .
O8 O 0.5036(2) 0.38677(14) 0.1874(3) 0.0693(8) Uani 1 1 d . . . . .
O9 O 0.4414(3) 0.58192(19) 0.4871(3) 0.0707(7) Uani 1 1 d G . . . .
H9C H 0.3590 0.5714 0.4540 0.106 Uiso 1 1 d G U . . .
H9D H 0.4458 0.5691 0.5713 0.106 Uiso 1 1 d G U . . .
O10 O 0.1524(2) 0.13916(14) 0.3150(3) 0.0575(6) Uani 1 1 d G . . . .
H10C H 0.2183 0.1723 0.2995 0.086 Uiso 1 1 d G U . . .
H10D H 0.1837 0.0920 0.3053 0.086 Uiso 1 1 d G U . . .
O11 O 0.67876(17) 0.50295(14) 0.0855(2) 0.0717(8) Uani 1 1 d G . . . .
H11A H 0.6653 0.5094 -0.0003 0.107 Uiso 1 1 d G U . . .
H11B H 0.6113 0.4752 0.1169 0.107 Uiso 1 1 d G U . . .
N1 N -0.11899(10) 0.17457(6) 0.23317(13) 0.0333(5) Uani 1 1 d G . . . .
H1 H -0.0319 0.1429 0.2382 0.040 Uiso 1 1 calc R U . . .
N2 N -0.33924(10) 0.25458(7) 0.22114(14) 0.0321(5) Uani 1 1 d G . . . .
H2 H -0.4262 0.2864 0.2166 0.039 Uiso 1 1 calc R U . . .
C5 C -0.22390(10) 0.29901(6) 0.15387(14) 0.0378(7) Uani 1 1 d G . . . .
H5A H -0.1992 0.3460 0.2069 0.045 Uiso 1 1 calc R U . . .
H5B H -0.2553 0.3158 0.0632 0.045 Uiso 1 1 calc R U . . .
C6 C -0.09589(10) 0.24488(6) 0.14399(10) 0.0377(7) Uani 1 1 d G . . . .
H6A H -0.0845 0.2280 0.0501 0.045 Uiso 1 1 calc R U . . .
H6B H -0.0107 0.2730 0.1737 0.045 Uiso 1 1 calc R U . . .
C7 C -0.23616(12) 0.12482(6) 0.17377(16) 0.0385(7) Uani 1 1 d G . . . .
H7A H -0.2582 0.0819 0.2359 0.046 Uiso 1 1 calc R U . . .
H7B H -0.2076 0.1018 0.0878 0.046 Uiso 1 1 calc R U . . .
C8 C -0.36542(11) 0.17729(8) 0.15061(12) 0.0395(7) Uani 1 1 d G . . . .
H8A H -0.3819 0.1860 0.0535 0.047 Uiso 1 1 calc R U . . .
H8B H -0.4486 0.1518 0.1870 0.047 Uiso 1 1 calc R U . . .
C9 C -0.15426(12) 0.20120(9) 0.37253(11) 0.0508(8) Uani 1 1 d G . . . .
H9A H -0.0843 0.2393 0.4058 0.061 Uiso 1 1 calc R U . . .
H9B H -0.1539 0.1561 0.4345 0.061 Uiso 1 1 calc R U . . .
C10 C -0.29966(12) 0.23923(9) 0.36710(12) 0.0475(8) Uani 1 1 d G . . . .
H10A H -0.3684 0.2040 0.4076 0.057 Uiso 1 1 calc R U . . .
H10B H -0.2981 0.2887 0.4180 0.057 Uiso 1 1 calc R U . . .


_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 O1 2.0791(18) . ?
Zn1 O3 2.0829(18) . ?
Zn1 O2 2.0865(18) . ?
Zn1 O4 2.0994(19) . ?
Zn1 O5 2.1008(18) 3_565 ?
Zn1 O6 2.1355(19) 3_566 ?
O1 C1 1.249(3) . ?
O2 C4 1.253(3) . ?
O3 C2 1.253(3) . ?
O4 C3 1.264(3) . ?
O5 C4 1.260(3) . ?
O5 Zn1 2.1007(18) 3_565 ?
O6 C1 1.248(3) . ?
O6 Zn1 2.1355(18) 3_566 ?
C1 C1 1.561(5) 3_566 ?
C2 O8 1.234(3) . ?
C2 C3 1.549(4) . ?
C3 O7 1.237(3) . ?
C4 C4 1.543(5) 3_565 ?
O9 H9C 0.8535 . ?
O9 H9D 0.8518 . ?
O10 H10C 0.8521 . ?
O10 H10D 0.8525 . ?
O11 H11A 0.8525 . ?
O11 H11B 0.8528 . ?
N1 C9 1.4807 . ?
N1 C6 1.4887 . ?
N1 C7 1.4923 . ?
N1 H1 0.9800 . ?
N2 C5 1.4871 . ?
N2 C10 1.4892 . ?
N2 C8 1.4892 . ?
N2 H2 0.9800 . ?
C5 C6 1.5173 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.5176 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.5132 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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
O1 Zn1 O3 159.90(7) . . ?
O1 Zn1 O2 100.23(7) . . ?
O3 Zn1 O2 93.03(7) . . ?
O1 Zn1 O4 90.01(7) . . ?
O3 Zn1 O4 79.68(7) . . ?
O2 Zn1 O4 166.35(7) . . ?
O1 Zn1 O5 102.31(7) . 3_565 ?
O3 Zn1 O5 94.81(7) . 3_565 ?
O2 Zn1 O5 79.83(7) . 3_565 ?
O4 Zn1 O5 89.23(7) . 3_565 ?
O1 Zn1 O6 79.11(7) . 3_566 ?
O3 Zn1 O6 85.85(7) . 3_566 ?
O2 Zn1 O6 90.22(7) . 3_566 ?
O4 Zn1 O6 100.64(8) . 3_566 ?
O5 Zn1 O6 170.05(7) 3_565 3_566 ?
C1 O1 Zn1 114.29(16) . . ?
C4 O2 Zn1 113.13(16) . . ?
C2 O3 Zn1 113.35(16) . . ?
C3 O4 Zn1 112.65(17) . . ?
C4 O5 Zn1 112.78(15) . 3_565 ?
C1 O6 Zn1 113.10(16) . 3_566 ?
O6 C1 O1 126.5(2) . . ?
O6 C1 C1 116.2(3) . 3_566 ?
O1 C1 C1 117.3(3) . 3_566 ?
O8 C2 O3 125.5(3) . . ?
O8 C2 C3 117.3(3) . . ?
O3 C2 C3 117.2(2) . . ?
O7 C3 O4 126.1(3) . . ?
O7 C3 C2 117.8(2) . . ?
O4 C3 C2 116.0(2) . . ?
O2 C4 O5 125.9(2) . . ?
O2 C4 C4 117.4(3) . 3_565 ?
O5 C4 C4 116.8(3) . 3_565 ?
H9C O9 H9D 109.6 . . ?
H10C O10 H10D 109.4 . . ?
H11A O11 H11B 109.3 . . ?
C9 N1 C6 109.8 . . ?
C9 N1 C7 110.3 . . ?
C6 N1 C7 109.6 . . ?
C9 N1 H1 109.1 . . ?
C6 N1 H1 109.1 . . ?
C7 N1 H1 109.1 . . ?
C5 N2 C10 110.0 . . ?
C5 N2 C8 110.4 . . ?
C10 N2 C8 109.1 . . ?
C5 N2 H2 109.1 . . ?
C10 N2 H2 109.1 . . ?
C8 N2 H2 109.1 . . ?
N2 C5 C6 108.6 . . ?
N2 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
N2 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.3 . . ?
N1 C6 C5 108.1 . . ?
N1 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
N1 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N1 C7 C8 108.5 . . ?
N1 C7 H7A 110.0 . . ?
C8 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
N2 C8 C7 108.4 . . ?
N2 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
N2 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N1 C9 C10 108.7 . . ?
N1 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
N1 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.3 . . ?
N2 C10 C9 108.2 . . ?
N2 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
N2 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?

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 O6 C1 O1 -178.8(2) 3_566 . . . ?
Zn1 O6 C1 C1 0.1(3) 3_566 . . 3_566 ?
Zn1 O1 C1 O6 -179.6(2) . . . . ?
Zn1 O1 C1 C1 1.5(3) . . . 3_566 ?
Zn1 O3 C2 O8 177.6(3) . . . . ?
Zn1 O3 C2 C3 -0.8(3) . . . . ?
Zn1 O4 C3 O7 -168.4(3) . . . . ?
Zn1 O4 C3 C2 11.6(3) . . . . ?
O8 C2 C3 O7 -6.2(4) . . . . ?
O3 C2 C3 O7 172.4(3) . . . . ?
O8 C2 C3 O4 173.8(3) . . . . ?
O3 C2 C3 O4 -7.6(4) . . . . ?
Zn1 O2 C4 O5 -177.44(19) . . . . ?
Zn1 O2 C4 C4 2.9(3) . . . 3_565 ?
Zn1 O5 C4 O2 -177.3(2) 3_565 . . . ?
Zn1 O5 C4 C4 2.4(3) 3_565 . . 3_565 ?
C10 N2 C5 C6 68.0 . . . . ?
C8 N2 C5 C6 -52.5 . . . . ?
C9 N1 C6 C5 -52.6 . . . . ?
C7 N1 C6 C5 68.7 . . . . ?
N2 C5 C6 N1 -13.2 . . . . ?
C9 N1 C7 C8 67.1 . . . . ?
C6 N1 C7 C8 -53.9 . . . . ?
C5 N2 C8 C7 67.1 . . . . ?
C10 N2 C8 C7 -53.9 . . . . ?
N1 C7 C8 N2 -11.5 . . . . ?
C6 N1 C9 C10 69.0 . . . . ?
C7 N1 C9 C10 -51.8 . . . . ?
C5 N2 C10 C9 -51.8 . . . . ?
C8 N2 C10 C9 69.4 . . . . ?
N1 C9 C10 N2 -14.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O10 0.98 1.88 2.728(2) 143.6 .
N2 H2 O7 0.98 2.20 2.946(2) 132.1 1_455
N2 H2 O8 0.98 1.83 2.688(2) 144.0 1_455
O9 H9C O6 0.85 2.05 2.876(3) 162.4 3_566
O10 H10D O3 0.85 2.19 3.008(3) 159.9 2_545
O10 H10C O7 0.85 1.99 2.839(3) 171.7 .
O11 H11A O3 0.85 2.01 2.839(3) 163.7 3_665
O11 H11B O8 0.85 1.94 2.761(3) 161.9 .
C7 H7A O11 0.97 2.30 3.159(3) 146.4 2_545
C6 H6B O5 0.97 2.49 3.044(2) 116.1 3_565

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.081

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnOH_110K
_database_code_depnum_ccdc_archive 'CCDC 1582478'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2017-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 O16 Zn2, 2(C6 H14 N2), 6(H2 O)'
_chemical_formula_sum            'C20 H40 N4 O22 Zn2'
_chemical_formula_weight         819.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H40 N4 O22 Zn2'
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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.386(3)
_cell_length_b                   16.648(5)
_cell_length_c                   9.816(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.30(3)
_cell_angle_gamma                90
_cell_volume                     1533.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6099
_cell_measurement_temperature    109.98(11)
_cell_measurement_theta_max      28.9110
_cell_measurement_theta_min      2.9640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0594
1 1 0 0.0721
0 2 -1 0.1119
0 -1 0 0.0594
-1 1 0 0.0827
-1 5 -3 0.1212
-1 -1 0 0.0984
0 1 0 0.0739
0 1 -5 0.1727
0 -1 5 0.0918
0 -5 -2 0.1196

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.133
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9988 -0.9984 0.0015 0.0855 -0.0100 -0.0094
0.9994 0.9990 -0.0003 0.0360 -0.0789 -0.0025
-0.0002 2.0012 -0.9996 -0.0431 -0.0667 0.0787
-0.0003 -0.9987 0.0009 0.0248 0.0344 -0.0034
-0.9988 0.9984 -0.0015 -0.0855 0.0100 0.0094
-0.9939 4.9927 -3.0027 -0.1646 -0.1211 0.2387
-0.9994 -0.9990 0.0003 -0.0360 0.0789 0.0025
0.0003 0.9987 -0.0009 -0.0248 -0.0344 0.0034
0.0062 0.9976 -4.9970 0.0087 -0.0234 0.3628
-0.0062 -0.9976 4.9970 -0.0087 0.0234 -0.3628
0.0007 -4.9941 -1.9939 0.1374 0.1765 0.1266

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11928
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.990
_diffrn_reflns_theta_max         25.990
_diffrn_reflns_theta_min         2.075
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_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    -64.00  43.00   1.00    9.17    --   12.31 -57.00  90.00  107
  2  ω    -69.00  47.00   1.00    9.17    --   12.31 -77.00  30.00  116
  3  ω    -25.00  30.00   1.00    9.17    --  -13.41 -99.00 -90.00   55
  4  ω     35.00  76.00   1.00    9.17    --   12.31 178.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0608139000
_diffrn_orient_matrix_UB_12      -0.0248459000
_diffrn_orient_matrix_UB_13      -0.0066330000
_diffrn_orient_matrix_UB_21      -0.0444691000
_diffrn_orient_matrix_UB_22      -0.0344525000
_diffrn_orient_matrix_UB_23      -0.0022436000
_diffrn_orient_matrix_UB_31      -0.0059358000
_diffrn_orient_matrix_UB_32      0.0033680000
_diffrn_orient_matrix_UB_33      -0.0719449000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4777
_reflns_number_total             5289
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.514(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5289
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.055
_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)+(0.0280P)²+0.6090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.486(17)
 0.514(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O9A(H9AC,H9AD), O10A(H10E,H10F), O11A(H11A,H11B), O9B(H9BC,H9BD), O10B(H10G,
 H10H), O11B(H11C,H11D), O7B(O8B,O3B,O4B,C2B,C3B,O1B,O6B,C1B,O2B,O5B,C4B)
3.b Ternary CH refined with riding coordinates:
 N1A(H1A), N2A(H2A), N1B(H1B), N2B(H2B)
3.c Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,
 H9AB), C10A(H10A,H10B), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB),
 C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10C,H10D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Zn1A Zn 0.34877(6) 0.54626(3) 0.99461(6) 0.01252(18) Uani 1 1 d . . . . .
N1A N 0.1358(5) 0.8286(4) 0.9683(5) 0.0153(12) Uani 1 1 d . . . . .
H1A H 0.2233 0.8606 0.9657 0.018 Uiso 1 1 calc R . . . .
N2A N -0.0870(5) 0.7479(4) 0.9773(5) 0.0126(11) Uani 1 1 d . . . . .
H2A H -0.1748 0.7162 0.9811 0.015 Uiso 1 1 calc R . . . .
C5A C 0.0250(6) 0.6998(4) 0.9040(6) 0.0170(16) Uani 1 1 d . . . . .
H5AA H -0.0137 0.6793 0.8184 0.020 Uiso 1 1 calc R . . . .
H5AB H 0.0565 0.6547 0.9596 0.020 Uiso 1 1 calc R . . . .
C6A C 0.1499(6) 0.7568(4) 0.8783(6) 0.0148(14) Uani 1 1 d . . . . .
H6AA H 0.2394 0.7297 0.8982 0.018 Uiso 1 1 calc R . . . .
H6AB H 0.1487 0.7733 0.7835 0.018 Uiso 1 1 calc R . . . .
C7A C 0.0127(7) 0.8786(5) 0.9211(6) 0.0219(16) Uani 1 1 d . . . . .
H7AA H 0.0345 0.9046 0.8357 0.026 Uiso 1 1 calc R . . . .
H7AB H -0.0065 0.9199 0.9880 0.026 Uiso 1 1 calc R . . . .
C8A C -0.1172(7) 0.8246(5) 0.9020(6) 0.0212(17) Uani 1 1 d . . . . .
H8AA H -0.2009 0.8505 0.9380 0.025 Uiso 1 1 calc R . . . .
H8AB H -0.1345 0.8138 0.8060 0.025 Uiso 1 1 calc R . . . .
C9A C 0.1130(7) 0.8000(5) 1.1107(6) 0.0248(17) Uani 1 1 d . . . . .
H9AA H 0.1246 0.8443 1.1742 0.030 Uiso 1 1 calc R . . . .
H9AB H 0.1826 0.7590 1.1347 0.030 Uiso 1 1 calc R . . . .
C10A C -0.0357(7) 0.7660(5) 1.1190(5) 0.0189(14) Uani 1 1 d . . . . .
H10A H -0.0347 0.7174 1.1735 0.023 Uiso 1 1 calc R . . . .
H10B H -0.0984 0.8046 1.1610 0.023 Uiso 1 1 calc R . . . .
O9A O 0.6965(5) 0.4177(3) 1.2342(5) 0.0270(12) Uani 1 1 d . . . . .
H9AC H 0.6085 0.4235 1.2135 0.041 Uiso 1 1 d G . . . .
H9AD H 0.7298 0.4619 1.2645 0.041 Uiso 1 1 d G . . . .
O10A O 0.4103(5) 0.8584(3) 1.0583(5) 0.0220(11) Uani 1 1 d . . . . .
H10E H 0.4437 0.9057 1.0537 0.033 Uiso 1 1 d G . . . .
H10F H 0.4786 0.8250 1.0679 0.033 Uiso 1 1 d G . . . .
O11A O 0.9470(6) 0.4973(4) 0.8336(5) 0.0337(13) Uani 1 1 d . . . . .
H11A H 0.9345 0.5006 0.7477 0.051 Uiso 1 1 d G . . . .
H11B H 0.8949 0.5318 0.8722 0.051 Uiso 1 1 d G . . . .
O2A O 0.2954(3) 0.4422(2) 0.8884(3) 0.0118(9) Uani 1 1 d . . . . .
O5A O 0.2214(3) 0.4045(2) 0.6796(3) 0.0135(10) Uani 1 1 d . . . . .
C4A C 0.2553(5) 0.4571(3) 0.7672(5) 0.0117(12) Uani 1 1 d . . . . .
O6A O 0.0936(4) 0.5278(2) 1.3218(3) 0.0159(11) Uani 1 1 d . . . . .
O1A O 0.1720(4) 0.5593(2) 1.1160(3) 0.0175(11) Uani 1 1 d . . . . .
C1A C 0.1831(5) 0.5257(3) 1.2306(5) 0.0130(15) Uani 1 1 d . . . . .
O3A O 0.5640(4) 0.5352(2) 0.9444(3) 0.0148(10) Uani 1 1 d . . . . .
O4A O 0.4222(4) 0.6596(2) 1.0563(3) 0.0146(10) Uani 1 1 d . . . . .
O8A O 0.7686(4) 0.6037(2) 0.9693(4) 0.0224(9) Uani 1 1 d . . . . .
O7A O 0.6175(4) 0.7356(2) 1.0382(4) 0.0245(10) Uani 1 1 d . . . . .
C2A C 0.6356(6) 0.5966(3) 0.9768(5) 0.0144(13) Uani 1 1 d . . . . .
C3A C 0.5522(6) 0.6711(3) 1.0280(5) 0.0163(14) Uani 1 1 d . . . . .
Zn1B Zn 0.15426(6) 0.45514(3) 0.49305(5) 0.01215(18) Uani 1 1 d . . . . .
N1B N 0.3729(5) 0.1761(4) 0.5106(4) 0.0132(12) Uani 1 1 d . . . . .
H1B H 0.2856 0.1443 0.4988 0.016 Uiso 1 1 calc R . . . .
N2B N 0.5943(5) 0.2565(4) 0.5400(4) 0.0142(12) Uani 1 1 d . . . . .
H2B H 0.6810 0.2888 0.5516 0.017 Uiso 1 1 calc R . . . .
C5B C 0.4726(6) 0.3013(4) 0.5974(6) 0.0163(15) Uani 1 1 d . . . . .
H5BA H 0.4510 0.3480 0.5417 0.020 Uiso 1 1 calc R . . . .
H5BB H 0.4970 0.3194 0.6889 0.020 Uiso 1 1 calc R . . . .
C6B C 0.3431(7) 0.2458(4) 0.6007(6) 0.0185(15) Uani 1 1 d . . . . .
H6BA H 0.3274 0.2276 0.6930 0.022 Uiso 1 1 calc R . . . .
H6BB H 0.2585 0.2740 0.5683 0.022 Uiso 1 1 calc R . . . .
C7B C 0.4878(6) 0.1236(4) 0.5753(6) 0.0151(14) Uani 1 1 d . . . . .
H7BA H 0.5173 0.0826 0.5118 0.018 Uiso 1 1 calc R . . . .
H7BB H 0.4524 0.0975 0.6561 0.018 Uiso 1 1 calc R . . . .
C8B C 0.6143(7) 0.1789(5) 0.6132(6) 0.0151(15) Uani 1 1 d . . . . .
H8BA H 0.6180 0.1881 0.7108 0.018 Uiso 1 1 calc R . . . .
H8BB H 0.7030 0.1541 0.5871 0.018 Uiso 1 1 calc R . . . .
C9B C 0.4184(7) 0.2047(4) 0.3747(6) 0.0182(14) Uani 1 1 d . . . . .
H9BA H 0.3523 0.2449 0.3397 0.022 Uiso 1 1 calc R . . . .
H9BB H 0.4197 0.1602 0.3109 0.022 Uiso 1 1 calc R . . . .
C10B C 0.5683(6) 0.2409(4) 0.3910(6) 0.0170(14) Uani 1 1 d . . . . .
H10C H 0.6390 0.2039 0.3573 0.020 Uiso 1 1 calc R . . . .
H10D H 0.5744 0.2907 0.3400 0.020 Uiso 1 1 calc R . . . .
O9B O -0.1859(5) 0.5789(3) 0.2620(4) 0.0259(12) Uani 1 1 d . . . . .
H9BC H -0.1888 0.5835 0.1759 0.039 Uiso 1 1 d G . . . .
H9BD H -0.1014 0.5673 0.2888 0.039 Uiso 1 1 d G . . . .
O10B O 0.1073(5) 0.1374(3) 0.4253(5) 0.0221(11) Uani 1 1 d . . . . .
H10G H 0.0820 0.0888 0.4362 0.033 Uiso 1 1 d G . . . .
H10H H 0.0455 0.1685 0.4589 0.033 Uiso 1 1 d G . . . .
O11B O -0.4203(5) 0.5076(3) 0.6635(4) 0.0315(13) Uani 1 1 d . . . . .
H11C H -0.3593 0.4745 0.6337 0.047 Uiso 1 1 d G . . . .
H11D H -0.4052 0.5149 0.7483 0.047 Uiso 1 1 d G . . . .
O7B O -0.0967(2) 0.25743(11) 0.4800(2) 0.0245(11) Uani 1 1 d . . . . .
O8B O -0.24150(15) 0.38234(13) 0.5894(2) 0.0184(9) Uani 1 1 d G . . . .
O3B O -0.05786(13) 0.46222(10) 0.54985(15) 0.0143(10) Uani 1 1 d G . . . .
O4B O 0.07853(16) 0.34270(9) 0.42866(15) 0.0149(10) Uani 1 1 d G . . . .
C2B C -0.12218(14) 0.39556(11) 0.54513(16) 0.0121(13) Uani 1 1 d G . . . .
C3B C -0.04017(17) 0.32509(10) 0.47835(16) 0.0141(14) Uani 1 1 d G . . . .
O1B O 0.33078(15) 0.44032(12) 0.37288(16) 0.0126(10) Uani 1 1 d G . . . .
O6B O 0.4138(2) 0.47731(17) 0.16983(18) 0.0148(11) Uani 1 1 d G . . . .
C1B C 0.32064(19) 0.47600(14) 0.26229(15) 0.0114(14) Uani 1 1 d G . . . .
O2B O 0.21517(17) 0.55875(10) 0.59894(17) 0.0155(10) Uani 1 1 d G . . . .
O5B O 0.2844(2) 0.59790(16) 0.8090(2) 0.0137(10) Uani 1 1 d G . . . .
C4B C 0.25027(18) 0.54596(13) 0.72165(16) 0.0120(12) Uani 1 1 d G . . . .


_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
Zn1A O2A 2.078(4) . ?
Zn1A O1A 2.076(3) . ?
Zn1A O3A 2.098(3) . ?
Zn1A O4A 2.093(4) . ?
Zn1A O6B 2.145(3) 1_556 ?
Zn1A O5B 2.091(3) . ?
N1A H1A 0.9800 . ?
N1A C6A 1.494(8) . ?
N1A C7A 1.489(9) . ?
N1A C9A 1.497(7) . ?
N2A H2A 0.9800 . ?
N2A C5A 1.516(7) . ?
N2A C8A 1.500(9) . ?
N2A C10A 1.491(7) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.533(9) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.523(10) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.511(9) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
O9A H9AC 0.8518 . ?
O9A H9AD 0.8510 . ?
O10A H10E 0.8495 . ?
O10A H10F 0.8514 . ?
O11A H11A 0.8504 . ?
O11A H11B 0.8494 . ?
O2A C4A 1.264(5) . ?
O5A C4A 1.263(6) . ?
O5A Zn1B 2.100(4) . ?
C4A C4B 1.545(5) . ?
O6A C1A 1.241(5) . ?
O6A Zn1B 2.138(4) 1_556 ?
O1A C1A 1.258(6) . ?
C1A C1B 1.559(7) 1_556 ?
O3A C2A 1.259(6) . ?
O4A C3A 1.272(6) . ?
O8A C2A 1.258(6) . ?
O7A C3A 1.239(6) . ?
C2A C3A 1.557(8) . ?
Zn1B O6A 2.138(4) 1_554 ?
Zn1B O3B 2.0830(15) . ?
Zn1B O4B 2.0948(18) . ?
Zn1B O1B 2.0703(15) . ?
Zn1B O2B 2.0870(18) . ?
N1B H1B 0.9800 . ?
N1B C6B 1.489(8) . ?
N1B C7B 1.517(8) . ?
N1B C9B 1.488(7) . ?
N2B H2B 0.9800 . ?
N2B C5B 1.486(7) . ?
N2B C8B 1.488(9) . ?
N2B C10B 1.499(7) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6B 1.528(9) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.541(9) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.537(9) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
O9B H9BC 0.8492 . ?
O9B H9BD 0.8519 . ?
O10B H10G 0.8507 . ?
O10B H10H 0.8500 . ?
O11B H11C 0.8510 . ?
O11B H11D 0.8498 . ?
O7B C3B 1.2454 . ?
O8B C2B 1.2301 . ?
O3B C2B 1.2637 . ?
O4B C3B 1.2609 . ?
C2B C3B 1.5561 . ?
O1B C1B 1.2392 . ?
O6B Zn1A 2.145(3) 1_554 ?
O6B C1B 1.2746 . ?
C1B C1A 1.559(5) 1_554 ?
O2B C4B 1.2597 . ?
O5B C4B 1.2542 . ?

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
O2A Zn1A O3A 91.81(13) . . ?
O2A Zn1A O4A 166.13(13) . . ?
O2A Zn1A O6B 90.97(16) . 1_556 ?
O2A Zn1A O5B 81.03(10) . . ?
O1A Zn1A O2A 100.85(14) . . ?
O1A Zn1A O3A 158.47(14) . . ?
O1A Zn1A O4A 90.13(14) . . ?
O1A Zn1A O6B 79.17(15) . 1_556 ?
O1A Zn1A O5B 103.80(12) . . ?
O3A Zn1A O6B 83.32(14) . 1_556 ?
O4A Zn1A O3A 80.47(13) . . ?
O4A Zn1A O6B 99.48(14) . 1_556 ?
O5B Zn1A O3A 95.27(11) . . ?
O5B Zn1A O4A 88.17(11) . . ?
O5B Zn1A O6B 171.84(16) . 1_556 ?
C6A N1A H1A 109.5 . . ?
C6A N1A C9A 108.3(5) . . ?
C7A N1A H1A 109.5 . . ?
C7A N1A C6A 110.0(5) . . ?
C7A N1A C9A 110.0(5) . . ?
C9A N1A H1A 109.5 . . ?
C5A N2A H2A 109.1 . . ?
C8A N2A H2A 109.1 . . ?
C8A N2A C5A 110.0(5) . . ?
C10A N2A H2A 109.1 . . ?
C10A N2A C5A 109.7(5) . . ?
C10A N2A C8A 109.9(5) . . ?
N2A C5A H5AA 110.3 . . ?
N2A C5A H5AB 110.3 . . ?
N2A C5A C6A 107.0(5) . . ?
H5AA C5A H5AB 108.6 . . ?
C6A C5A H5AA 110.3 . . ?
C6A C5A H5AB 110.3 . . ?
N1A C6A C5A 108.7(4) . . ?
N1A C6A H6AA 110.0 . . ?
N1A C6A H6AB 110.0 . . ?
C5A C6A H6AA 110.0 . . ?
C5A C6A H6AB 110.0 . . ?
H6AA C6A H6AB 108.3 . . ?
N1A C7A H7AA 109.9 . . ?
N1A C7A H7AB 109.9 . . ?
N1A C7A C8A 108.8(6) . . ?
H7AA C7A H7AB 108.3 . . ?
C8A C7A H7AA 109.9 . . ?
C8A C7A H7AB 109.9 . . ?
N2A C8A C7A 107.5(5) . . ?
N2A C8A H8AA 110.2 . . ?
N2A C8A H8AB 110.2 . . ?
C7A C8A H8AA 110.2 . . ?
C7A C8A H8AB 110.2 . . ?
H8AA C8A H8AB 108.5 . . ?
N1A C9A H9AA 109.9 . . ?
N1A C9A H9AB 109.9 . . ?
N1A C9A C10A 108.7(5) . . ?
H9AA C9A H9AB 108.3 . . ?
C10A C9A H9AA 109.9 . . ?
C10A C9A H9AB 109.9 . . ?
N2A C10A C9A 107.7(4) . . ?
N2A C10A H10A 110.2 . . ?
N2A C10A H10B 110.2 . . ?
C9A C10A H10A 110.2 . . ?
C9A C10A H10B 110.2 . . ?
H10A C10A H10B 108.5 . . ?
H9AC O9A H9AD 109.4 . . ?
H10E O10A H10F 109.5 . . ?
H11A O11A H11B 109.3 . . ?
C4A O2A Zn1A 111.8(3) . . ?
C4A O5A Zn1B 112.4(3) . . ?
O2A C4A C4B 117.9(4) . . ?
O5A C4A O2A 124.7(5) . . ?
O5A C4A C4B 117.4(4) . . ?
C1A O6A Zn1B 112.3(3) . 1_556 ?
C1A O1A Zn1A 114.6(3) . . ?
O6A C1A O1A 126.1(4) . . ?
O6A C1A C1B 116.2(4) . 1_556 ?
O1A C1A C1B 117.7(4) . 1_556 ?
C2A O3A Zn1A 112.4(3) . . ?
C3A O4A Zn1A 112.6(3) . . ?
O3A C2A C3A 117.3(4) . . ?
O8A C2A O3A 125.9(5) . . ?
O8A C2A C3A 116.8(5) . . ?
O4A C3A C2A 116.2(4) . . ?
O7A C3A O4A 126.1(5) . . ?
O7A C3A C2A 117.8(4) . . ?
O5A Zn1B O6A 169.21(15) . 1_554 ?
O3B Zn1B O5A 93.39(10) . . ?
O3B Zn1B O6A 86.52(10) . 1_554 ?
O3B Zn1B O4B 79.13(6) . . ?
O3B Zn1B O2B 94.16(6) . . ?
O4B Zn1B O5A 89.87(11) . . ?
O4B Zn1B O6A 100.69(11) . 1_554 ?
O1B Zn1B O5A 102.76(11) . . ?
O1B Zn1B O6A 79.73(10) . 1_554 ?
O1B Zn1B O3B 160.28(8) . . ?
O1B Zn1B O4B 89.55(6) . . ?
O1B Zn1B O2B 99.70(7) . . ?
O2B Zn1B O5A 79.85(10) . . ?
O2B Zn1B O6A 89.39(12) . 1_554 ?
O2B Zn1B O4B 167.44(7) . . ?
C6B N1B H1B 108.8 . . ?
C6B N1B C7B 109.9(5) . . ?
C7B N1B H1B 108.8 . . ?
C9B N1B H1B 108.8 . . ?
C9B N1B C6B 110.2(5) . . ?
C9B N1B C7B 110.1(5) . . ?
C5B N2B H2B 108.9 . . ?
C5B N2B C8B 110.0(4) . . ?
C5B N2B C10B 110.4(5) . . ?
C8B N2B H2B 108.9 . . ?
C8B N2B C10B 109.7(5) . . ?
C10B N2B H2B 108.9 . . ?
N2B C5B H5BA 109.9 . . ?
N2B C5B H5BB 109.9 . . ?
N2B C5B C6B 108.9(5) . . ?
H5BA C5B H5BB 108.3 . . ?
C6B C5B H5BA 109.9 . . ?
C6B C5B H5BB 109.9 . . ?
N1B C6B C5B 107.3(5) . . ?
N1B C6B H6BA 110.2 . . ?
N1B C6B H6BB 110.2 . . ?
C5B C6B H6BA 110.2 . . ?
C5B C6B H6BB 110.2 . . ?
H6BA C6B H6BB 108.5 . . ?
N1B C7B H7BA 110.3 . . ?
N1B C7B H7BB 110.3 . . ?
N1B C7B C8B 107.1(6) . . ?
H7BA C7B H7BB 108.6 . . ?
C8B C7B H7BA 110.3 . . ?
C8B C7B H7BB 110.3 . . ?
N2B C8B C7B 108.3(5) . . ?
N2B C8B H8BA 110.0 . . ?
N2B C8B H8BB 110.0 . . ?
C7B C8B H8BA 110.0 . . ?
C7B C8B H8BB 110.0 . . ?
H8BA C8B H8BB 108.4 . . ?
N1B C9B H9BA 110.1 . . ?
N1B C9B H9BB 110.1 . . ?
N1B C9B C10B 108.2(5) . . ?
H9BA C9B H9BB 108.4 . . ?
C10B C9B H9BA 110.1 . . ?
C10B C9B H9BB 110.1 . . ?
N2B C10B C9B 107.3(4) . . ?
N2B C10B H10C 110.2 . . ?
N2B C10B H10D 110.2 . . ?
C9B C10B H10C 110.2 . . ?
C9B C10B H10D 110.2 . . ?
H10C C10B H10D 108.5 . . ?
H9BC O9B H9BD 109.7 . . ?
H10G O10B H10H 109.6 . . ?
H11C O11B H11D 109.4 . . ?
C2B O3B Zn1B 113.5 . . ?
C3B O4B Zn1B 112.8 . . ?
O8B C2B O3B 125.6 . . ?
O8B C2B C3B 118.5 . . ?
O3B C2B C3B 115.9 . . ?
O7B C3B O4B 126.6 . . ?
O7B C3B C2B 117.5 . . ?
O4B C3B C2B 115.9 . . ?
C1B O1B Zn1B 113.3 . . ?
C1B O6B Zn1A 113.13(8) . 1_554 ?
O1B C1B C1A 118.42(17) . 1_554 ?
O1B C1B O6B 126.3 . . ?
O6B C1B C1A 115.30(17) . 1_554 ?
C4B O2B Zn1B 113.5 . . ?
C4B O5B Zn1A 112.11(9) . . ?
O2B C4B C4A 116.37(17) . . ?
O5B C4B C4A 117.14(18) . . ?
O5B C4B O2B 126.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O9A 0.98 2.32 2.961(7) 122.1 2_657
N1A H1A O10A 0.98 1.96 2.750(7) 136.2 .
N2A H2A O8A 0.98 1.95 2.757(7) 138.0 1_455
N2A H2A O7A 0.98 2.07 2.858(6) 136.5 1_455
C6A H6AA O5B 0.97 2.40 3.016(7) 120.7 .
C7A H7AB O11A 0.97 2.23 3.131(9) 153.1 2_657
O9A H9AC O6B 0.85 2.07 2.890(6) 160.8 1_556
O9A H9AD O9B 0.85 2.10 2.912(5) 158.9 1_656
O10A H10E O3A 0.85 2.16 2.955(6) 156.1 2_657
O10A H10F O7A 0.85 2.00 2.831(7) 163.4 .
O11A H11A O3B 0.85 2.05 2.845(6) 156.0 1_655
O11A H11B O8A 0.85 1.95 2.796(6) 175.2 .
N1B H1B O10B 0.98 1.81 2.689(7) 147.6 .
N2B H2B O7B 0.98 2.28 2.973(5) 127.1 1_655
N2B H2B O8B 0.98 1.75 2.639(7) 148.3 1_655
C6B H6BB O5A 0.97 2.46 2.988(8) 113.9 .
C7B H7BA O11B 0.97 2.30 3.093(8) 138.7 2_546
O9B H9BC O8A 0.85 2.08 2.925(6) 169.9 1_454
O9B H9BD O6A 0.85 1.96 2.807(6) 169.7 1_554
O10B H10G O3B 0.85 2.12 2.964(6) 169.1 2_546
O10B H10H O7B 0.85 2.01 2.828(6) 162.0 .
O11B H11C O8B 0.85 1.95 2.784(5) 167.7 .
O11B H11D O3A 0.85 1.98 2.802(5) 162.0 1_455

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
Zn1A O2A C4A O5A 177.5(3) . . . . ?
Zn1A O2A C4A C4B -1.1(4) . . . . ?
Zn1A O1A C1A O6A 177.3(4) . . . . ?
Zn1A O1A C1A C1B -3.4(5) . . . 1_556 ?
Zn1A O3A C2A O8A 173.6(4) . . . . ?
Zn1A O3A C2A C3A -7.8(5) . . . . ?
Zn1A O4A C3A O7A 170.9(5) . . . . ?
Zn1A O4A C3A C2A -9.4(5) . . . . ?
Zn1A O6B C1B C1A -1.5(2) 1_554 . . 1_554 ?
Zn1A O6B C1B O1B 179.48(10) 1_554 . . . ?
Zn1A O5B C4B C4A 2.57(18) . . . . ?
Zn1A O5B C4B O2B -175.69(8) . . . . ?
N1A C7A C8A N2A 17.2(7) . . . . ?
N1A C9A C10A N2A 18.8(8) . . . . ?
N2A C5A C6A N1A 16.6(6) . . . . ?
C5A N2A C8A C7A -70.8(6) . . . . ?
C5A N2A C10A C9A 49.5(7) . . . . ?
C6A N1A C7A C8A 49.8(6) . . . . ?
C6A N1A C9A C10A -72.2(7) . . . . ?
C7A N1A C6A C5A -70.1(6) . . . . ?
C7A N1A C9A C10A 48.0(8) . . . . ?
C8A N2A C5A C6A 50.5(6) . . . . ?
C8A N2A C10A C9A -71.5(7) . . . . ?
C9A N1A C6A C5A 50.1(6) . . . . ?
C9A N1A C7A C8A -69.4(7) . . . . ?
C10A N2A C5A C6A -70.4(6) . . . . ?
C10A N2A C8A C7A 50.0(6) . . . . ?
O2A C4A C4B O2B 177.4(3) . . . . ?
O2A C4A C4B O5B -1.1(4) . . . . ?
O5A C4A C4B O2B -1.3(4) . . . . ?
O5A C4A C4B O5B -179.8(3) . . . . ?
O3A C2A C3A O4A 12.2(7) . . . . ?
O3A C2A C3A O7A -168.1(5) . . . . ?
O8A C2A C3A O4A -169.0(5) . . . . ?
O8A C2A C3A O7A 10.7(7) . . . . ?
Zn1B O5A C4A O2A 178.0(3) . . . . ?
Zn1B O5A C4A C4B -3.4(4) . . . . ?
Zn1B O6A C1A O1A 176.2(4) 1_556 . . . ?
Zn1B O6A C1A C1B -3.1(5) 1_556 . . 1_556 ?
Zn1B O3B C2B O8B 170.5 . . . . ?
Zn1B O3B C2B C3B -8.9 . . . . ?
Zn1B O4B C3B O7B -165.0 . . . . ?
Zn1B O4B C3B C2B 14.4 . . . . ?
Zn1B O1B C1B C1A 0.6(2) . . . 1_554 ?
Zn1B O1B C1B O6B 179.61(5) . . . . ?
Zn1B O2B C4B C4A 5.35(18) . . . . ?
Zn1B O2B C4B O5B -176.4 . . . . ?
N1B C7B C8B N2B -15.3(6) . . . . ?
N1B C9B C10B N2B -16.6(7) . . . . ?
N2B C5B C6B N1B -15.8(7) . . . . ?
C5B N2B C8B C7B 69.6(6) . . . . ?
C5B N2B C10B C9B -49.8(7) . . . . ?
C6B N1B C7B C8B -51.9(5) . . . . ?
C6B N1B C9B C10B 70.8(6) . . . . ?
C7B N1B C6B C5B 70.2(6) . . . . ?
C7B N1B C9B C10B -50.6(7) . . . . ?
C8B N2B C5B C6B -51.5(6) . . . . ?
C8B N2B C10B C9B 71.5(6) . . . . ?
C9B N1B C6B C5B -51.3(7) . . . . ?
C9B N1B C7B C8B 69.8(6) . . . . ?
C10B N2B C5B C6B 69.7(6) . . . . ?
C10B N2B C8B C7B -51.9(6) . . . . ?
O8B C2B C3B O7B -3.9 . . . . ?
O8B C2B C3B O4B 176.6 . . . . ?
O3B C2B C3B O7B 175.5 . . . . ?
O3B C2B C3B O4B -4.0 . . . . ?

_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 1.050
_oxdiff_exptl_absorpt_empirical_full_min 0.960
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.486(17)
2 0.514(17)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnOH_170K
_database_code_depnum_ccdc_archive 'CCDC 1582473'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2017-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 O16 Zn2, 2(C6 H14 N2), 6(H2 O)'
_chemical_formula_sum            'C20 H40 N4 O22 Zn2'
_chemical_formula_weight         819.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H40 N4 O22 Zn2'
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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.399(3)
_cell_length_b                   16.703(5)
_cell_length_c                   9.807(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.34(3)
_cell_angle_gamma                90
_cell_volume                     1539.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5575
_cell_measurement_temperature    169.99(11)
_cell_measurement_theta_max      28.8080
_cell_measurement_theta_min      2.9640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0594
1 1 0 0.0721
0 2 -1 0.1119
0 -1 0 0.0594
-1 1 0 0.0827
-1 5 -3 0.1212
-1 -1 0 0.0984
0 1 0 0.0739
0 1 -5 0.1727
0 -1 5 0.0918
0 -5 -2 0.1196

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.133
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0001 -1.0007 0.0038 0.0855 -0.0100 -0.0094
1.0004 1.0032 0.0008 0.0360 -0.0789 -0.0025
0.0017 2.0061 -1.0002 -0.0431 -0.0667 0.0787
-0.0002 -1.0019 0.0015 0.0248 0.0344 -0.0034
-1.0001 1.0007 -0.0038 -0.0855 0.0100 0.0094
-0.9893 5.0035 -3.0056 -0.1646 -0.1211 0.2387
-1.0004 -1.0032 -0.0008 -0.0360 0.0789 0.0025
0.0002 1.0019 -0.0015 -0.0248 -0.0344 0.0034
0.0168 0.9939 -4.9945 0.0087 -0.0234 0.3628
-0.0168 -0.9939 4.9945 -0.0087 0.0234 -0.3628
0.0057 -5.0128 -1.9897 0.1374 0.1765 0.1266

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.998
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.077
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_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    -64.00  43.00   1.00    9.17    --   12.31 -57.00  90.00  107
  2  ω    -69.00  47.00   1.00    9.17    --   12.31 -77.00  30.00  116
  3  ω    -25.00  30.00   1.00    9.17    --  -13.41 -99.00 -90.00   55
  4  ω     35.00  76.00   1.00    9.17    --   12.31 178.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0607795000
_diffrn_orient_matrix_UB_12      -0.0247624000
_diffrn_orient_matrix_UB_13      -0.0064722000
_diffrn_orient_matrix_UB_21      -0.0443826000
_diffrn_orient_matrix_UB_22      -0.0343509000
_diffrn_orient_matrix_UB_23      -0.0022924000
_diffrn_orient_matrix_UB_31      -0.0058063000
_diffrn_orient_matrix_UB_32      0.0033126000
_diffrn_orient_matrix_UB_33      -0.0720066000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4663
_reflns_number_total             5310
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5310
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.057
_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)+(0.0230P)²+0.8030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0686
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(2)
 0.50(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O9A(H9AC,H9AD), O10A(H10E,H10F), O11A(H11A,H11B), O9B(H9BC,H9BD), O10B(H10G,
 H10H), O11B(H11C,H11D), O7B(O8B,O3B,O4B,C2B,C3B,O1B,O6B,C1B,O2B,O5B,C4B)
3.b Ternary CH refined with riding coordinates:
 N1A(H1A), N2A(H2A), N1B(H1B), N2B(H2B)
3.c Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,
 H9AB), C10A(H10A,H10B), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB),
 C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10C,H10D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Zn1A Zn 0.34898(8) 0.54632(4) 0.99610(6) 0.0171(2) Uani 1 1 d . . . . .
N1A N 0.1347(6) 0.8284(5) 0.9708(6) 0.0199(15) Uani 1 1 d . . . . .
H1A H 0.2221 0.8604 0.9693 0.024 Uiso 1 1 calc R . . . .
N2A N -0.0870(6) 0.7475(5) 0.9764(6) 0.0205(15) Uani 1 1 d . . . . .
H2A H -0.1744 0.7156 0.9786 0.025 Uiso 1 1 calc R . . . .
C5A C 0.0259(8) 0.7006(5) 0.9047(7) 0.024(2) Uani 1 1 d . . . . .
H5AA H -0.0113 0.6804 0.8182 0.028 Uiso 1 1 calc R . . . .
H5AB H 0.0566 0.6554 0.9602 0.028 Uiso 1 1 calc R . . . .
C6A C 0.1507(7) 0.7571(5) 0.8814(7) 0.0217(17) Uani 1 1 d . . . . .
H6AA H 0.2398 0.7301 0.9029 0.026 Uiso 1 1 calc R . . . .
H6AB H 0.1515 0.7735 0.7865 0.026 Uiso 1 1 calc R . . . .
C7A C 0.0129(8) 0.8781(6) 0.9217(8) 0.030(2) Uani 1 1 d . . . . .
H7AA H 0.0357 0.9036 0.8361 0.036 Uiso 1 1 calc R . . . .
H7AB H -0.0073 0.9195 0.9878 0.036 Uiso 1 1 calc R . . . .
C8A C -0.1165(8) 0.8237(6) 0.9016(8) 0.024(2) Uani 1 1 d . . . . .
H8AA H -0.2005 0.8493 0.9371 0.029 Uiso 1 1 calc R . . . .
H8AB H -0.1331 0.8130 0.8054 0.029 Uiso 1 1 calc R . . . .
C9A C 0.1108(9) 0.8003(6) 1.1124(8) 0.031(2) Uani 1 1 d . . . . .
H9AA H 0.1207 0.8446 1.1757 0.038 Uiso 1 1 calc R . . . .
H9AB H 0.1805 0.7598 1.1376 0.038 Uiso 1 1 calc R . . . .
C10A C -0.0384(8) 0.7654(6) 1.1184(7) 0.0269(19) Uani 1 1 d . . . . .
H10A H -0.0375 0.7169 1.1727 0.032 Uiso 1 1 calc R . . . .
H10B H -0.1023 0.8036 1.1597 0.032 Uiso 1 1 calc R . . . .
O9A O 0.6960(6) 0.4178(4) 1.2352(6) 0.0400(17) Uani 1 1 d . . . . .
H9AC H 0.6062 0.4217 1.2219 0.060 Uiso 1 1 d G . . . .
H9AD H 0.7282 0.4621 1.2665 0.060 Uiso 1 1 d G . . . .
O10A O 0.4096(6) 0.8595(4) 1.0595(7) 0.0344(15) Uani 1 1 d . . . . .
H10E H 0.4567 0.9031 1.0598 0.052 Uiso 1 1 d G . . . .
H10F H 0.4668 0.8199 1.0613 0.052 Uiso 1 1 d G . . . .
O11A O 0.9438(7) 0.4973(4) 0.8340(6) 0.0418(16) Uani 1 1 d . . . . .
H11A H 0.9332 0.5016 0.7480 0.063 Uiso 1 1 d G . . . .
H11B H 0.8936 0.5326 0.8727 0.063 Uiso 1 1 d G . . . .
O2A O 0.2964(4) 0.4427(2) 0.8893(3) 0.0164(11) Uani 1 1 d . . . . .
O5A O 0.2206(4) 0.4048(2) 0.6810(4) 0.0172(12) Uani 1 1 d . . . . .
C4A C 0.2549(5) 0.4570(4) 0.7687(5) 0.0158(15) Uani 1 1 d . . . . .
O6A O 0.0934(4) 0.5271(3) 1.3222(4) 0.0202(14) Uani 1 1 d . . . . .
O1A O 0.1721(4) 0.5592(3) 1.1167(4) 0.0222(14) Uani 1 1 d . . . . .
C1A C 0.1832(5) 0.5255(3) 1.2314(5) 0.0155(18) Uani 1 1 d . . . . .
O3A O 0.5631(4) 0.5362(2) 0.9448(4) 0.0205(12) Uani 1 1 d . . . . .
O4A O 0.4216(4) 0.6596(2) 1.0569(4) 0.0197(12) Uani 1 1 d . . . . .
O8A O 0.7660(4) 0.6054(3) 0.9651(5) 0.0333(12) Uani 1 1 d . . . . .
O7A O 0.6150(5) 0.7353(3) 1.0368(5) 0.0353(13) Uani 1 1 d . . . . .
C2A C 0.6346(6) 0.5976(4) 0.9760(6) 0.0211(16) Uani 1 1 d . . . . .
C3A C 0.5493(6) 0.6714(4) 1.0264(5) 0.0193(17) Uani 1 1 d . . . . .
Zn1B Zn 0.15307(8) 0.45498(4) 0.49414(6) 0.0170(2) Uani 1 1 d . . . . .
N1B N 0.3717(6) 0.1761(5) 0.5112(5) 0.0206(15) Uani 1 1 d . . . . .
H1B H 0.2845 0.1444 0.5002 0.025 Uiso 1 1 calc R . . . .
N2B N 0.5931(6) 0.2559(5) 0.5373(5) 0.0189(14) Uani 1 1 d . . . . .
H2B H 0.6804 0.2876 0.5477 0.023 Uiso 1 1 calc R . . . .
C5B C 0.4732(7) 0.3013(5) 0.5971(7) 0.0220(19) Uani 1 1 d . . . . .
H5BA H 0.4511 0.3480 0.5417 0.026 Uiso 1 1 calc R . . . .
H5BB H 0.4993 0.3192 0.6884 0.026 Uiso 1 1 calc R . . . .
C6B C 0.3435(8) 0.2458(6) 0.6018(7) 0.0269(19) Uani 1 1 d . . . . .
H6BA H 0.3291 0.2278 0.6944 0.032 Uiso 1 1 calc R . . . .
H6BB H 0.2587 0.2740 0.5703 0.032 Uiso 1 1 calc R . . . .
C7B C 0.4871(7) 0.1243(5) 0.5748(7) 0.0200(18) Uani 1 1 d . . . . .
H7BA H 0.5149 0.0829 0.5115 0.024 Uiso 1 1 calc R . . . .
H7BB H 0.4529 0.0989 0.6567 0.024 Uiso 1 1 calc R . . . .
C8B C 0.6135(9) 0.1784(6) 0.6096(8) 0.025(2) Uani 1 1 d . . . . .
H8BA H 0.6198 0.1874 0.7073 0.030 Uiso 1 1 calc R . . . .
H8BB H 0.7010 0.1533 0.5815 0.030 Uiso 1 1 calc R . . . .
C9B C 0.4162(9) 0.2050(6) 0.3745(7) 0.030(2) Uani 1 1 d . . . . .
H9BA H 0.3495 0.2448 0.3402 0.035 Uiso 1 1 calc R . . . .
H9BB H 0.4172 0.1607 0.3106 0.035 Uiso 1 1 calc R . . . .
C10B C 0.5643(8) 0.2412(6) 0.3888(7) 0.0266(18) Uani 1 1 d . . . . .
H10C H 0.6345 0.2048 0.3530 0.032 Uiso 1 1 calc R . . . .
H10D H 0.5687 0.2911 0.3384 0.032 Uiso 1 1 calc R . . . .
O9B O -0.1865(6) 0.5797(4) 0.2621(5) 0.0395(17) Uani 1 1 d . . . . .
H9BC H -0.1888 0.5834 0.1759 0.059 Uiso 1 1 d G . . . .
H9BD H -0.1042 0.5643 0.2894 0.059 Uiso 1 1 d G . . . .
O10B O 0.1052(6) 0.1385(4) 0.4275(6) 0.0321(15) Uani 1 1 d . . . . .
H10G H 0.0875 0.0896 0.4460 0.048 Uiso 1 1 d G . . . .
H10H H 0.0411 0.1683 0.4604 0.048 Uiso 1 1 d G . . . .
O11B O -0.4205(7) 0.5067(5) 0.6639(5) 0.0477(18) Uani 1 1 d . . . . .
H11C H -0.3600 0.4759 0.6271 0.072 Uiso 1 1 d G . . . .
H11D H -0.3982 0.5127 0.7477 0.072 Uiso 1 1 d G . . . .
O7B O -0.0984(3) 0.25757(13) 0.4787(3) 0.0345(14) Uani 1 1 d . . . . .
O8B O -0.24325(18) 0.38240(17) 0.5881(2) 0.0311(12) Uani 1 1 d G . . . .
O3B O -0.05925(15) 0.46223(13) 0.54950(18) 0.0200(12) Uani 1 1 d G . . . .
O4B O 0.0772(2) 0.34278(12) 0.42833(18) 0.0212(13) Uani 1 1 d G . . . .
C2B C -0.12376(17) 0.39564(14) 0.54432(19) 0.0171(16) Uani 1 1 d G . . . .
C3B C -0.0417(2) 0.32518(12) 0.4775(2) 0.0225(19) Uani 1 1 d G . . . .
O1B O 0.33000(18) 0.44029(15) 0.37380(19) 0.0196(13) Uani 1 1 d G . . . .
O6B O 0.4138(3) 0.4775(2) 0.1711(2) 0.0210(14) Uani 1 1 d G . . . .
C1B C 0.3203(2) 0.47610(17) 0.26332(18) 0.0167(18) Uani 1 1 d G . . . .
O2B O 0.2139(2) 0.55850(13) 0.5999(2) 0.0206(12) Uani 1 1 d G . . . .
O5B O 0.2824(3) 0.59725(19) 0.8103(2) 0.0195(13) Uani 1 1 d G . . . .
C4B C 0.2484(2) 0.54544(16) 0.72267(19) 0.0147(15) Uani 1 1 d G . . . .


_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
Zn1A O2A 2.076(4) . ?
Zn1A O1A 2.074(3) . ?
Zn1A O3A 2.093(4) . ?
Zn1A O4A 2.093(4) . ?
Zn1A O6B 2.143(4) 1_556 ?
Zn1A O5B 2.093(3) . ?
N1A H1A 0.9800 . ?
N1A C6A 1.489(10) . ?
N1A C7A 1.485(10) . ?
N1A C9A 1.488(9) . ?
N2A H2A 0.9800 . ?
N2A C5A 1.506(9) . ?
N2A C8A 1.492(11) . ?
N2A C10A 1.486(9) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.527(10) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.527(12) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.521(11) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
O9A H9AC 0.8534 . ?
O9A H9AD 0.8538 . ?
O10A H10E 0.8526 . ?
O10A H10F 0.8525 . ?
O11A H11A 0.8501 . ?
O11A H11B 0.8502 . ?
O2A C4A 1.259(6) . ?
O5A C4A 1.261(6) . ?
O5A Zn1B 2.100(4) . ?
C4A C4B 1.545(5) . ?
O6A C1A 1.242(6) . ?
O6A Zn1B 2.137(4) 1_556 ?
O1A C1A 1.259(6) . ?
C1A C1B 1.556(8) 1_556 ?
O3A C2A 1.261(7) . ?
O4A C3A 1.260(6) . ?
O8A C2A 1.249(7) . ?
O7A C3A 1.235(6) . ?
C2A C3A 1.557(8) . ?
Zn1B O6A 2.137(4) 1_554 ?
Zn1B O3B 2.0839(17) . ?
Zn1B O4B 2.101(2) . ?
Zn1B O1B 2.0761(17) . ?
Zn1B O2B 2.089(2) . ?
N1B H1B 0.9800 . ?
N1B C6B 1.493(10) . ?
N1B C7B 1.510(10) . ?
N1B C9B 1.493(9) . ?
N2B H2B 0.9800 . ?
N2B C5B 1.491(9) . ?
N2B C8B 1.486(11) . ?
N2B C10B 1.496(9) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6B 1.533(11) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.525(12) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.521(11) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
O9B H9BC 0.8479 . ?
O9B H9BD 0.8523 . ?
O10B H10G 0.8546 . ?
O10B H10H 0.8516 . ?
O11B H11C 0.8533 . ?
O11B H11D 0.8489 . ?
O7B C3B 1.2489 . ?
O8B C2B 1.2318 . ?
O3B C2B 1.2672 . ?
O4B C3B 1.2623 . ?
C2B C3B 1.5599 . ?
O1B C1B 1.2391 . ?
O6B Zn1A 2.143(3) 1_554 ?
O6B C1B 1.2756 . ?
C1B C1A 1.556(5) 1_554 ?
O2B C4B 1.2586 . ?
O5B C4B 1.2559 . ?

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
O2A Zn1A O3A 91.73(15) . . ?
O2A Zn1A O4A 165.71(15) . . ?
O2A Zn1A O6B 90.97(19) . 1_556 ?
O2A Zn1A O5B 80.60(11) . . ?
O1A Zn1A O2A 100.91(16) . . ?
O1A Zn1A O3A 159.03(16) . . ?
O1A Zn1A O4A 90.26(15) . . ?
O1A Zn1A O6B 79.36(18) . 1_556 ?
O1A Zn1A O5B 103.13(13) . . ?
O3A Zn1A O4A 80.37(15) . . ?
O3A Zn1A O6B 83.81(17) . 1_556 ?
O4A Zn1A O6B 99.91(17) . 1_556 ?
O5B Zn1A O3A 95.34(12) . . ?
O5B Zn1A O4A 88.25(13) . . ?
O5B Zn1A O6B 171.5(2) . 1_556 ?
C6A N1A H1A 109.3 . . ?
C7A N1A H1A 109.3 . . ?
C7A N1A C6A 110.1(6) . . ?
C7A N1A C9A 110.3(6) . . ?
C9A N1A H1A 109.3 . . ?
C9A N1A C6A 108.5(7) . . ?
C5A N2A H2A 109.2 . . ?
C8A N2A H2A 109.2 . . ?
C8A N2A C5A 109.9(6) . . ?
C10A N2A H2A 109.2 . . ?
C10A N2A C5A 109.8(6) . . ?
C10A N2A C8A 109.7(7) . . ?
N2A C5A H5AA 110.2 . . ?
N2A C5A H5AB 110.2 . . ?
N2A C5A C6A 107.5(6) . . ?
H5AA C5A H5AB 108.5 . . ?
C6A C5A H5AA 110.2 . . ?
C6A C5A H5AB 110.2 . . ?
N1A C6A C5A 108.5(5) . . ?
N1A C6A H6AA 110.0 . . ?
N1A C6A H6AB 110.0 . . ?
C5A C6A H6AA 110.0 . . ?
C5A C6A H6AB 110.0 . . ?
H6AA C6A H6AB 108.4 . . ?
N1A C7A H7AA 110.0 . . ?
N1A C7A H7AB 110.0 . . ?
N1A C7A C8A 108.4(7) . . ?
H7AA C7A H7AB 108.4 . . ?
C8A C7A H7AA 110.0 . . ?
C8A C7A H7AB 110.0 . . ?
N2A C8A C7A 107.8(6) . . ?
N2A C8A H8AA 110.1 . . ?
N2A C8A H8AB 110.1 . . ?
C7A C8A H8AA 110.1 . . ?
C7A C8A H8AB 110.1 . . ?
H8AA C8A H8AB 108.5 . . ?
N1A C9A H9AA 110.0 . . ?
N1A C9A H9AB 110.0 . . ?
N1A C9A C10A 108.5(6) . . ?
H9AA C9A H9AB 108.4 . . ?
C10A C9A H9AA 110.0 . . ?
C10A C9A H9AB 110.0 . . ?
N2A C10A C9A 107.7(5) . . ?
N2A C10A H10A 110.2 . . ?
N2A C10A H10B 110.2 . . ?
C9A C10A H10A 110.2 . . ?
C9A C10A H10B 110.2 . . ?
H10A C10A H10B 108.5 . . ?
H9AC O9A H9AD 109.3 . . ?
H10E O10A H10F 109.6 . . ?
H11A O11A H11B 109.3 . . ?
C4A O2A Zn1A 112.4(3) . . ?
C4A O5A Zn1B 112.7(3) . . ?
O2A C4A O5A 125.3(5) . . ?
O2A C4A C4B 117.7(4) . . ?
O5A C4A C4B 117.0(4) . . ?
C1A O6A Zn1B 112.6(3) . 1_556 ?
C1A O1A Zn1A 114.3(3) . . ?
O6A C1A O1A 126.0(5) . . ?
O6A C1A C1B 116.1(4) . 1_556 ?
O1A C1A C1B 117.9(4) . 1_556 ?
C2A O3A Zn1A 112.7(3) . . ?
C3A O4A Zn1A 112.4(3) . . ?
O3A C2A C3A 116.5(5) . . ?
O8A C2A O3A 125.9(6) . . ?
O8A C2A C3A 117.5(5) . . ?
O4A C3A C2A 116.8(5) . . ?
O7A C3A O4A 126.4(5) . . ?
O7A C3A C2A 116.7(5) . . ?
O5A Zn1B O6A 169.18(17) . 1_554 ?
O5A Zn1B O4B 90.31(12) . . ?
O3B Zn1B O5A 93.88(11) . . ?
O3B Zn1B O6A 86.42(11) . 1_554 ?
O3B Zn1B O4B 79.15(7) . . ?
O3B Zn1B O2B 94.30(7) . . ?
O4B Zn1B O6A 100.36(13) . 1_554 ?
O1B Zn1B O5A 102.65(12) . . ?
O1B Zn1B O6A 79.45(11) . 1_554 ?
O1B Zn1B O3B 159.99(9) . . ?
O1B Zn1B O4B 89.45(7) . . ?
O1B Zn1B O2B 99.60(8) . . ?
O2B Zn1B O5A 79.84(11) . . ?
O2B Zn1B O6A 89.35(14) . 1_554 ?
O2B Zn1B O4B 167.84(9) . . ?
C6B N1B H1B 109.1 . . ?
C6B N1B C7B 109.7(6) . . ?
C6B N1B C9B 109.8(7) . . ?
C7B N1B H1B 109.1 . . ?
C9B N1B H1B 109.1 . . ?
C9B N1B C7B 110.0(6) . . ?
C5B N2B H2B 108.8 . . ?
C5B N2B C10B 110.2(6) . . ?
C8B N2B H2B 108.8 . . ?
C8B N2B C5B 110.2(6) . . ?
C8B N2B C10B 109.9(6) . . ?
C10B N2B H2B 108.8 . . ?
N2B C5B H5BA 110.1 . . ?
N2B C5B H5BB 110.1 . . ?
N2B C5B C6B 108.2(7) . . ?
H5BA C5B H5BB 108.4 . . ?
C6B C5B H5BA 110.1 . . ?
C6B C5B H5BB 110.1 . . ?
N1B C6B C5B 107.6(5) . . ?
N1B C6B H6BA 110.2 . . ?
N1B C6B H6BB 110.2 . . ?
C5B C6B H6BA 110.2 . . ?
C5B C6B H6BB 110.2 . . ?
H6BA C6B H6BB 108.5 . . ?
N1B C7B H7BA 110.2 . . ?
N1B C7B H7BB 110.2 . . ?
N1B C7B C8B 107.6(7) . . ?
H7BA C7B H7BB 108.5 . . ?
C8B C7B H7BA 110.2 . . ?
C8B C7B H7BB 110.2 . . ?
N2B C8B C7B 108.6(6) . . ?
N2B C8B H8BA 110.0 . . ?
N2B C8B H8BB 110.0 . . ?
C7B C8B H8BA 110.0 . . ?
C7B C8B H8BB 110.0 . . ?
H8BA C8B H8BB 108.4 . . ?
N1B C9B H9BA 109.9 . . ?
N1B C9B H9BB 109.9 . . ?
N1B C9B C10B 108.8(6) . . ?
H9BA C9B H9BB 108.3 . . ?
C10B C9B H9BA 109.9 . . ?
C10B C9B H9BB 109.9 . . ?
N2B C10B C9B 107.4(5) . . ?
N2B C10B H10C 110.2 . . ?
N2B C10B H10D 110.2 . . ?
C9B C10B H10C 110.2 . . ?
C9B C10B H10D 110.2 . . ?
H10C C10B H10D 108.5 . . ?
H9BC O9B H9BD 109.7 . . ?
H10G O10B H10H 109.6 . . ?
H11C O11B H11D 109.3 . . ?
C2B O3B Zn1B 113.50(6) . . ?
C3B O4B Zn1B 112.8 . . ?
O8B C2B O3B 125.7 . . ?
O8B C2B C3B 118.4 . . ?
O3B C2B C3B 116.0 . . ?
O7B C3B O4B 126.6 . . ?
O7B C3B C2B 117.6 . . ?
O4B C3B C2B 115.8 . . ?
C1B O1B Zn1B 113.37(6) . . ?
C1B O6B Zn1A 112.94(9) . 1_554 ?
O1B C1B C1A 118.40(18) . 1_554 ?
O1B C1B O6B 126.2 . . ?
O6B C1B C1A 115.38(18) . 1_554 ?
C4B O2B Zn1B 113.1 . . ?
C4B O5B Zn1A 112.45(10) . . ?
O2B C4B C4A 116.91(19) . . ?
O5B C4B C4A 116.81(19) . . ?
O5B C4B O2B 126.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O9A 0.98 2.37 2.999(8) 121.5 2_657
N1A H1A O10A 0.98 1.95 2.756(8) 137.5 .
N2A H2A O8A 0.98 1.93 2.747(8) 139.4 1_455
N2A H2A O7A 0.98 2.10 2.884(7) 135.9 1_455
C6A H6AA O5B 0.97 2.43 3.031(9) 119.4 .
C7A H7AB O11A 0.97 2.25 3.135(11) 151.6 2_657
O9A H9AC O6B 0.85 2.08 2.889(8) 156.8 1_556
O9A H9AD O9B 0.85 2.12 2.931(6) 157.8 1_656
O10A H10E O3A 0.85 2.23 2.963(8) 143.9 2_657
O10A H10F O7A 0.85 2.00 2.846(8) 170.2 .
O11A H11A O3B 0.85 2.06 2.850(7) 155.0 1_655
O11A H11B O8A 0.85 1.95 2.794(8) 174.6 .
N1B H1B O10B 0.98 1.82 2.692(9) 147.0 .
N2B H2B O7B 0.98 2.26 2.969(6) 128.5 1_655
N2B H2B O8B 0.98 1.78 2.653(8) 146.8 1_655
C6B H6BB O5A 0.97 2.47 3.005(10) 114.6 .
C7B H7BA O11B 0.97 2.30 3.109(10) 140.2 2_546
O9B H9BC O8A 0.85 2.13 2.968(7) 168.3 1_454
O9B H9BD O6A 0.85 1.98 2.823(7) 171.1 1_554
O10B H10G O3B 0.85 2.14 2.986(7) 168.0 2_546
O10B H10H O7B 0.85 2.00 2.813(7) 160.6 .
O11B H11C O8B 0.85 1.95 2.774(7) 161.6 .
O11B H11D O3A 0.85 2.01 2.806(7) 155.0 1_455

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
Zn1A O2A C4A O5A 177.8(4) . . . . ?
Zn1A O2A C4A C4B -0.7(5) . . . . ?
Zn1A O1A C1A O6A 177.6(4) . . . . ?
Zn1A O1A C1A C1B -3.3(6) . . . 1_556 ?
Zn1A O3A C2A O8A 174.9(5) . . . . ?
Zn1A O3A C2A C3A -8.0(6) . . . . ?
Zn1A O4A C3A O7A 172.0(5) . . . . ?
Zn1A O4A C3A C2A -10.7(6) . . . . ?
Zn1A O6B C1B C1A -1.5(2) 1_554 . . 1_554 ?
Zn1A O6B C1B O1B 179.29(12) 1_554 . . . ?
Zn1A O5B C4B C4A 2.76(19) . . . . ?
Zn1A O5B C4B O2B -174.90(10) . . . . ?
N1A C7A C8A N2A 16.6(8) . . . . ?
N1A C9A C10A N2A 18.4(10) . . . . ?
N2A C5A C6A N1A 16.2(8) . . . . ?
C5A N2A C8A C7A -70.3(7) . . . . ?
C5A N2A C10A C9A 49.5(9) . . . . ?
C6A N1A C7A C8A 50.3(7) . . . . ?
C6A N1A C9A C10A -72.0(8) . . . . ?
C7A N1A C6A C5A -70.0(7) . . . . ?
C7A N1A C9A C10A 48.6(10) . . . . ?
C8A N2A C5A C6A 50.7(8) . . . . ?
C8A N2A C10A C9A -71.3(9) . . . . ?
C9A N1A C6A C5A 50.7(8) . . . . ?
C9A N1A C7A C8A -69.3(8) . . . . ?
C10A N2A C5A C6A -70.1(8) . . . . ?
C10A N2A C8A C7A 50.5(8) . . . . ?
O2A C4A C4B O2B 176.4(3) . . . . ?
O2A C4A C4B O5B -1.4(4) . . . . ?
O5A C4A C4B O2B -2.2(4) . . . . ?
O5A C4A C4B O5B 179.9(3) . . . . ?
O3A C2A C3A O4A 13.2(8) . . . . ?
O3A C2A C3A O7A -169.1(6) . . . . ?
O8A C2A C3A O4A -169.4(5) . . . . ?
O8A C2A C3A O7A 8.2(8) . . . . ?
Zn1B O5A C4A O2A 178.6(4) . . . . ?
Zn1B O5A C4A C4B -2.8(5) . . . . ?
Zn1B O6A C1A O1A 176.3(4) 1_556 . . . ?
Zn1B O6A C1A C1B -2.8(5) 1_556 . . 1_556 ?
Zn1B O3B C2B O8B 170.3 . . . . ?
Zn1B O3B C2B C3B -9.1 . . . . ?
Zn1B O4B C3B O7B -164.81(5) . . . . ?
Zn1B O4B C3B C2B 14.52(5) . . . . ?
Zn1B O1B C1B C1A 0.3(2) . . . 1_554 ?
Zn1B O1B C1B O6B 179.56(6) . . . . ?
Zn1B O2B C4B C4A 5.99(19) . . . . ?
Zn1B O2B C4B O5B -176.3 . . . . ?
N1B C7B C8B N2B -14.6(8) . . . . ?
N1B C9B C10B N2B -15.9(10) . . . . ?
N2B C5B C6B N1B -15.5(8) . . . . ?
C5B N2B C8B C7B 69.4(7) . . . . ?
C5B N2B C10B C9B -51.0(9) . . . . ?
C6B N1B C7B C8B -52.3(7) . . . . ?
C6B N1B C9B C10B 70.3(8) . . . . ?
C7B N1B C6B C5B 70.0(7) . . . . ?
C7B N1B C9B C10B -50.5(9) . . . . ?
C8B N2B C5B C6B -51.4(8) . . . . ?
C8B N2B C10B C9B 70.6(8) . . . . ?
C9B N1B C6B C5B -51.0(8) . . . . ?
C9B N1B C7B C8B 68.6(8) . . . . ?
C10B N2B C5B C6B 70.0(8) . . . . ?
C10B N2B C8B C7B -52.2(8) . . . . ?
O8B C2B C3B O7B -3.9 . . . . ?
O8B C2B C3B O4B 176.7 . . . . ?
O3B C2B C3B O7B 175.5 . . . . ?
O3B C2B C3B O4B -3.9 . . . . ?

_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 1.058
_oxdiff_exptl_absorpt_empirical_full_min 0.962
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(2)
2 0.50(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnOH_180K
_database_code_depnum_ccdc_archive 'CCDC 1582470'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2017-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 O16 Zn2, 2(C6 H14 N2), 6(H2 O)'
_chemical_formula_sum            'C20 H40 N4 O22 Zn2'
_chemical_formula_weight         819.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H40 N4 O22 Zn2'
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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.402(3)
_cell_length_b                   16.718(5)
_cell_length_c                   9.806(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.36(3)
_cell_angle_gamma                90
_cell_volume                     1540.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5388
_cell_measurement_temperature    179.99(11)
_cell_measurement_theta_max      28.4280
_cell_measurement_theta_min      2.9600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0594
1 1 0 0.0721
0 2 -1 0.1119
0 -1 0 0.0594
-1 1 0 0.0827
-1 5 -3 0.1212
-1 -1 0 0.0984
0 1 0 0.0739
0 1 -5 0.1727
0 -1 5 0.0918
0 -5 -2 0.1196

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.133
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0004 -1.0014 0.0041 0.0855 -0.0100 -0.0094
1.0007 1.0042 0.0009 0.0360 -0.0789 -0.0025
0.0021 2.0076 -1.0003 -0.0431 -0.0667 0.0787
-0.0001 -1.0028 0.0016 0.0248 0.0344 -0.0034
-1.0004 1.0014 -0.0041 -0.0855 0.0100 0.0094
-0.9883 5.0067 -3.0060 -0.1646 -0.1211 0.2387
-1.0007 -1.0042 -0.0009 -0.0360 0.0789 0.0025
0.0001 1.0028 -0.0016 -0.0248 -0.0344 0.0034
0.0193 0.9928 -4.9942 0.0087 -0.0234 0.3628
-0.0193 -0.9928 4.9942 -0.0087 0.0234 -0.3628
0.0070 -5.0181 -1.9892 0.1374 0.1765 0.1266

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.998
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.077
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_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    -64.00  43.00   1.00    9.17    --   12.31 -57.00  90.00  107
  2  ω    -69.00  47.00   1.00    9.17    --   12.31 -77.00  30.00  116
  3  ω    -25.00  30.00   1.00    9.17    --  -13.41 -99.00 -90.00   55
  4  ω     35.00  76.00   1.00    9.17    --   12.31 178.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0607665000
_diffrn_orient_matrix_UB_12      -0.0247372000
_diffrn_orient_matrix_UB_13      -0.0064312000
_diffrn_orient_matrix_UB_21      -0.0443649000
_diffrn_orient_matrix_UB_22      -0.0343224000
_diffrn_orient_matrix_UB_23      -0.0023023000
_diffrn_orient_matrix_UB_31      -0.0057927000
_diffrn_orient_matrix_UB_32      0.0033040000
_diffrn_orient_matrix_UB_33      -0.0720156000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4608
_reflns_number_total             5315
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5315
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.059
_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)+(0.0290P)²+0.7040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0739
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.49(2)
 0.51(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O9A(H9AC,H9AD), O10A(H10E,H10F), O11A(H11A,H11B), O9B(H9BC,H9BD), O10B(H10G,
 H10H), O11B(H11C,H11D), O7B(O8B,O3B,O4B,C2B,C3B,O1B,O6B,C1B,O2B,O5B,C4B)
3.b Ternary CH refined with riding coordinates:
 N1A(H1A), N2A(H2A), N1B(H1B), N2B(H2B)
3.c Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,
 H9AB), C10A(H10A,H10B), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB),
 C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10C,H10D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Zn1A Zn 0.34907(8) 0.54640(4) 0.99660(7) 0.0181(2) Uani 1 1 d . . . . .
N1A N 0.1341(7) 0.8284(5) 0.9717(6) 0.0221(16) Uani 1 1 d . . . . .
H1A H 0.2213 0.8605 0.9706 0.027 Uiso 1 1 calc R . . . .
N2A N -0.0871(7) 0.7472(5) 0.9759(6) 0.0204(15) Uani 1 1 d . . . . .
H2A H -0.1747 0.7156 0.9781 0.024 Uiso 1 1 calc R . . . .
C5A C 0.0256(9) 0.7002(6) 0.9046(8) 0.028(2) Uani 1 1 d . . . . .
H5AA H -0.0112 0.6803 0.8179 0.034 Uiso 1 1 calc R . . . .
H5AB H 0.0558 0.6550 0.9601 0.034 Uiso 1 1 calc R . . . .
C6A C 0.1506(8) 0.7567(5) 0.8822(7) 0.0205(18) Uani 1 1 d . . . . .
H6AA H 0.2395 0.7297 0.9046 0.025 Uiso 1 1 calc R . . . .
H6AB H 0.1522 0.7730 0.7873 0.025 Uiso 1 1 calc R . . . .
C7A C 0.0134(8) 0.8769(6) 0.9210(8) 0.029(2) Uani 1 1 d . . . . .
H7AA H 0.0369 0.9016 0.8349 0.035 Uiso 1 1 calc R . . . .
H7AB H -0.0067 0.9190 0.9858 0.035 Uiso 1 1 calc R . . . .
C8A C -0.1160(9) 0.8237(6) 0.9016(8) 0.028(2) Uani 1 1 d . . . . .
H8AA H -0.1994 0.8497 0.9377 0.034 Uiso 1 1 calc R . . . .
H8AB H -0.1335 0.8133 0.8054 0.034 Uiso 1 1 calc R . . . .
C9A C 0.1088(10) 0.8003(6) 1.1134(8) 0.032(2) Uani 1 1 d . . . . .
H9AA H 0.1187 0.8446 1.1769 0.038 Uiso 1 1 calc R . . . .
H9AB H 0.1781 0.7597 1.1391 0.038 Uiso 1 1 calc R . . . .
C10A C -0.0388(9) 0.7662(6) 1.1189(7) 0.030(2) Uani 1 1 d . . . . .
H10A H -0.0386 0.7181 1.1742 0.035 Uiso 1 1 calc R . . . .
H10B H -0.1027 0.8048 1.1590 0.035 Uiso 1 1 calc R . . . .
O9A O 0.6947(7) 0.4185(5) 1.2357(7) 0.0432(18) Uani 1 1 d . . . . .
H9AC H 0.6048 0.4235 1.2245 0.065 Uiso 1 1 d G . . . .
H9AD H 0.7305 0.4636 1.2596 0.065 Uiso 1 1 d G . . . .
O10A O 0.4101(6) 0.8591(4) 1.0610(7) 0.0369(17) Uani 1 1 d . . . . .
H10E H 0.4408 0.9062 1.0775 0.055 Uiso 1 1 d G . . . .
H10F H 0.4687 0.8345 1.0108 0.055 Uiso 1 1 d G . . . .
O11A O 0.9430(7) 0.4974(5) 0.8344(6) 0.0433(17) Uani 1 1 d . . . . .
H11A H 0.9339 0.4992 0.7480 0.065 Uiso 1 1 d G . . . .
H11B H 0.8796 0.5267 0.8698 0.065 Uiso 1 1 d G . . . .
O2A O 0.2965(4) 0.4426(2) 0.8897(4) 0.0181(12) Uani 1 1 d . . . . .
O5A O 0.2203(4) 0.4045(3) 0.6813(4) 0.0197(13) Uani 1 1 d . . . . .
C4A C 0.2545(5) 0.4567(4) 0.7685(5) 0.0166(16) Uani 1 1 d . . . . .
O6A O 0.0937(4) 0.5268(3) 1.3225(4) 0.0210(14) Uani 1 1 d . . . . .
O1A O 0.1719(4) 0.5591(3) 1.1173(4) 0.0227(14) Uani 1 1 d . . . . .
C1A C 0.1831(5) 0.5254(3) 1.2321(5) 0.018(2) Uani 1 1 d . . . . .
O3A O 0.5630(4) 0.5366(2) 0.9451(4) 0.0220(13) Uani 1 1 d . . . . .
O4A O 0.4216(4) 0.6596(2) 1.0564(4) 0.0198(12) Uani 1 1 d . . . . .
O8A O 0.7655(5) 0.6060(3) 0.9632(5) 0.0363(12) Uani 1 1 d . . . . .
O7A O 0.6144(5) 0.7357(3) 1.0357(6) 0.0383(14) Uani 1 1 d . . . . .
C2A C 0.6348(7) 0.5978(4) 0.9753(6) 0.0228(17) Uani 1 1 d . . . . .
C3A C 0.5495(6) 0.6717(4) 1.0261(6) 0.0198(18) Uani 1 1 d . . . . .
Zn1B Zn 0.15289(8) 0.45490(4) 0.49456(7) 0.0178(2) Uani 1 1 d . . . . .
N1B N 0.3705(7) 0.1766(5) 0.5116(5) 0.0206(16) Uani 1 1 d . . . . .
H1B H 0.2832 0.1450 0.5014 0.025 Uiso 1 1 calc R . . . .
N2B N 0.5929(7) 0.2559(5) 0.5367(6) 0.0212(15) Uani 1 1 d . . . . .
H2B H 0.6799 0.2878 0.5471 0.025 Uiso 1 1 calc R . . . .
C5B C 0.4736(8) 0.3003(5) 0.5971(8) 0.0209(19) Uani 1 1 d . . . . .
H5BA H 0.4515 0.3473 0.5426 0.025 Uiso 1 1 calc R . . . .
H5BB H 0.5002 0.3178 0.6885 0.025 Uiso 1 1 calc R . . . .
C6B C 0.3428(8) 0.2457(6) 0.6021(8) 0.029(2) Uani 1 1 d . . . . .
H6BA H 0.3282 0.2276 0.6947 0.035 Uiso 1 1 calc R . . . .
H6BB H 0.2584 0.2742 0.5707 0.035 Uiso 1 1 calc R . . . .
C7B C 0.4871(8) 0.1239(6) 0.5736(7) 0.0230(19) Uani 1 1 d . . . . .
H7BA H 0.5145 0.0831 0.5090 0.028 Uiso 1 1 calc R . . . .
H7BB H 0.4539 0.0978 0.6552 0.028 Uiso 1 1 calc R . . . .
C8B C 0.6138(9) 0.1783(6) 0.6086(8) 0.025(2) Uani 1 1 d . . . . .
H8BA H 0.6204 0.1870 0.7063 0.030 Uiso 1 1 calc R . . . .
H8BB H 0.7014 0.1534 0.5800 0.030 Uiso 1 1 calc R . . . .
C9B C 0.4138(10) 0.2045(6) 0.3746(7) 0.034(2) Uani 1 1 d . . . . .
H9BA H 0.3464 0.2438 0.3395 0.041 Uiso 1 1 calc R . . . .
H9BB H 0.4154 0.1598 0.3116 0.041 Uiso 1 1 calc R . . . .
C10B C 0.5630(9) 0.2420(6) 0.3889(7) 0.0278(19) Uani 1 1 d . . . . .
H10C H 0.6336 0.2062 0.3520 0.033 Uiso 1 1 calc R . . . .
H10D H 0.5662 0.2922 0.3393 0.033 Uiso 1 1 calc R . . . .
O9B O -0.1872(6) 0.5807(5) 0.2617(6) 0.0426(19) Uani 1 1 d . . . . .
H9BC H -0.1927 0.5790 0.1753 0.064 Uiso 1 1 d G . . . .
H9BD H -0.1049 0.5652 0.2888 0.064 Uiso 1 1 d G . . . .
O10B O 0.1052(6) 0.1381(4) 0.4294(6) 0.0328(15) Uani 1 1 d . . . . .
H10G H 0.0771 0.0941 0.4642 0.049 Uiso 1 1 d G . . . .
H10H H 0.0403 0.1734 0.4360 0.049 Uiso 1 1 d G . . . .
O11B O -0.4205(8) 0.5069(5) 0.6647(6) 0.051(2) Uani 1 1 d . . . . .
H11C H -0.3702 0.4701 0.6300 0.077 Uiso 1 1 d G . . . .
H11D H -0.3995 0.5112 0.7490 0.077 Uiso 1 1 d G . . . .
O7B O -0.0989(3) 0.25765(14) 0.4780(3) 0.0360(15) Uani 1 1 d . . . . .
O8B O -0.2437(2) 0.38252(18) 0.5874(3) 0.0357(14) Uani 1 1 d G . . . .
O3B O -0.05952(16) 0.46228(13) 0.5492(2) 0.0204(13) Uani 1 1 d G . . . .
O4B O 0.0769(2) 0.34280(13) 0.42801(19) 0.0236(14) Uani 1 1 d G . . . .
C2B C -0.12414(18) 0.39571(15) 0.5438(2) 0.0184(16) Uani 1 1 d G . . . .
C3B C -0.0421(2) 0.32523(13) 0.4770(2) 0.023(2) Uani 1 1 d G . . . .
O1B O 0.32994(19) 0.44023(16) 0.3740(2) 0.0209(14) Uani 1 1 d G . . . .
O6B O 0.4141(3) 0.4775(2) 0.1715(2) 0.0231(15) Uani 1 1 d G . . . .
C1B C 0.3205(2) 0.47610(18) 0.26354(19) 0.0178(19) Uani 1 1 d G . . . .
O2B O 0.2137(2) 0.55835(13) 0.6001(2) 0.0209(13) Uani 1 1 d G . . . .
O5B O 0.2820(3) 0.5969(2) 0.8108(2) 0.0201(14) Uani 1 1 d G . . . .
C4B C 0.2481(2) 0.54522(17) 0.7229(2) 0.0166(16) Uani 1 1 d G . . . .


_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
Zn1A O2A 2.081(4) . ?
Zn1A O1A 2.076(4) . ?
Zn1A O3A 2.092(4) . ?
Zn1A O4A 2.090(4) . ?
Zn1A O6B 2.143(4) 1_556 ?
Zn1A O5B 2.092(3) . ?
N1A H1A 0.9800 . ?
N1A C6A 1.496(10) . ?
N1A C7A 1.471(11) . ?
N1A C9A 1.493(9) . ?
N2A H2A 0.9800 . ?
N2A C5A 1.504(9) . ?
N2A C8A 1.494(12) . ?
N2A C10A 1.497(9) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.527(11) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.515(13) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.502(12) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
O9A H9AC 0.8534 . ?
O9A H9AD 0.8549 . ?
O10A H10E 0.8530 . ?
O10A H10F 0.8529 . ?
O11A H11A 0.8502 . ?
O11A H11B 0.8515 . ?
O2A C4A 1.265(6) . ?
O5A C4A 1.258(6) . ?
O5A Zn1B 2.100(4) . ?
C4A C4B 1.547(5) . ?
O6A C1A 1.236(6) . ?
O6A Zn1B 2.135(4) 1_556 ?
O1A C1A 1.261(6) . ?
C1A C1B 1.558(8) 1_556 ?
O3A C2A 1.257(7) . ?
O4A C3A 1.262(6) . ?
O8A C2A 1.245(7) . ?
O7A C3A 1.235(7) . ?
C2A C3A 1.561(8) . ?
Zn1B O6A 2.135(4) 1_554 ?
Zn1B O3B 2.0837(18) . ?
Zn1B O4B 2.104(2) . ?
Zn1B O1B 2.0792(18) . ?
Zn1B O2B 2.088(2) . ?
N1B H1B 0.9800 . ?
N1B C6B 1.483(11) . ?
N1B C7B 1.522(11) . ?
N1B C9B 1.488(9) . ?
N2B H2B 0.9800 . ?
N2B C5B 1.481(9) . ?
N2B C8B 1.488(12) . ?
N2B C10B 1.488(9) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6B 1.533(11) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.531(12) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.540(12) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
O9B H9BC 0.8481 . ?
O9B H9BD 0.8529 . ?
O10B H10G 0.8552 . ?
O10B H10H 0.8522 . ?
O11B H11C 0.8527 . ?
O11B H11D 0.8489 . ?
O7B C3B 1.2499 . ?
O8B C2B 1.2325 . ?
O3B C2B 1.2685 . ?
O4B C3B 1.2627 . ?
C2B C3B 1.5612 . ?
O1B C1B 1.2393 . ?
O6B Zn1A 2.143(3) 1_554 ?
O6B C1B 1.2755 . ?
C1B C1A 1.558(5) 1_554 ?
O2B C4B 1.2585 . ?
O5B C4B 1.2562 . ?

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
O2A Zn1A O3A 91.79(15) . . ?
O2A Zn1A O4A 165.49(15) . . ?
O2A Zn1A O6B 90.8(2) . 1_556 ?
O2A Zn1A O5B 80.48(11) . . ?
O1A Zn1A O2A 100.84(17) . . ?
O1A Zn1A O3A 159.12(16) . . ?
O1A Zn1A O4A 90.48(16) . . ?
O1A Zn1A O6B 79.41(19) . 1_556 ?
O1A Zn1A O5B 103.07(14) . . ?
O3A Zn1A O6B 83.88(18) . 1_556 ?
O3A Zn1A O5B 95.33(13) . . ?
O4A Zn1A O3A 80.19(15) . . ?
O4A Zn1A O6B 100.21(18) . 1_556 ?
O4A Zn1A O5B 88.19(14) . . ?
O5B Zn1A O6B 171.3(2) . 1_556 ?
C6A N1A H1A 109.5 . . ?
C7A N1A H1A 109.5 . . ?
C7A N1A C6A 109.5(6) . . ?
C7A N1A C9A 110.5(6) . . ?
C9A N1A H1A 109.5 . . ?
C9A N1A C6A 108.3(7) . . ?
C5A N2A H2A 109.3 . . ?
C8A N2A H2A 109.3 . . ?
C8A N2A C5A 110.1(6) . . ?
C8A N2A C10A 108.8(7) . . ?
C10A N2A H2A 109.3 . . ?
C10A N2A C5A 110.2(7) . . ?
N2A C5A H5AA 110.3 . . ?
N2A C5A H5AB 110.3 . . ?
N2A C5A C6A 107.2(7) . . ?
H5AA C5A H5AB 108.5 . . ?
C6A C5A H5AA 110.3 . . ?
C6A C5A H5AB 110.3 . . ?
N1A C6A C5A 108.7(5) . . ?
N1A C6A H6AA 110.0 . . ?
N1A C6A H6AB 110.0 . . ?
C5A C6A H6AA 110.0 . . ?
C5A C6A H6AB 110.0 . . ?
H6AA C6A H6AB 108.3 . . ?
N1A C7A H7AA 109.8 . . ?
N1A C7A H7AB 109.8 . . ?
N1A C7A C8A 109.3(8) . . ?
H7AA C7A H7AB 108.3 . . ?
C8A C7A H7AA 109.8 . . ?
C8A C7A H7AB 109.8 . . ?
N2A C8A C7A 107.7(7) . . ?
N2A C8A H8AA 110.2 . . ?
N2A C8A H8AB 110.2 . . ?
C7A C8A H8AA 110.2 . . ?
C7A C8A H8AB 110.2 . . ?
H8AA C8A H8AB 108.5 . . ?
N1A C9A H9AA 110.0 . . ?
N1A C9A H9AB 110.0 . . ?
N1A C9A C10A 108.7(7) . . ?
H9AA C9A H9AB 108.3 . . ?
C10A C9A H9AA 110.0 . . ?
C10A C9A H9AB 110.0 . . ?
N2A C10A C9A 107.9(6) . . ?
N2A C10A H10A 110.1 . . ?
N2A C10A H10B 110.1 . . ?
C9A C10A H10A 110.1 . . ?
C9A C10A H10B 110.1 . . ?
H10A C10A H10B 108.4 . . ?
H9AC O9A H9AD 109.3 . . ?
H10E O10A H10F 109.6 . . ?
H11A O11A H11B 109.3 . . ?
C4A O2A Zn1A 112.6(3) . . ?
C4A O5A Zn1B 112.4(3) . . ?
O2A C4A C4B 117.3(4) . . ?
O5A C4A O2A 125.4(5) . . ?
O5A C4A C4B 117.3(4) . . ?
C1A O6A Zn1B 112.8(3) . 1_556 ?
C1A O1A Zn1A 114.4(3) . . ?
O6A C1A O1A 126.1(5) . . ?
O6A C1A C1B 116.3(4) . 1_556 ?
O1A C1A C1B 117.6(4) . 1_556 ?
C2A O3A Zn1A 113.2(4) . . ?
C3A O4A Zn1A 112.7(3) . . ?
O3A C2A C3A 116.2(5) . . ?
O8A C2A O3A 126.4(6) . . ?
O8A C2A C3A 117.3(5) . . ?
O4A C3A C2A 116.6(5) . . ?
O7A C3A O4A 126.4(5) . . ?
O7A C3A C2A 117.0(5) . . ?
O5A Zn1B O6A 169.36(17) . 1_554 ?
O5A Zn1B O4B 90.35(13) . . ?
O3B Zn1B O5A 94.06(12) . . ?
O3B Zn1B O6A 86.36(11) . 1_554 ?
O3B Zn1B O4B 79.17(7) . . ?
O3B Zn1B O2B 94.37(8) . . ?
O4B Zn1B O6A 100.16(13) . 1_554 ?
O1B Zn1B O5A 102.66(13) . . ?
O1B Zn1B O6A 79.30(11) . 1_554 ?
O1B Zn1B O3B 159.80(10) . . ?
O1B Zn1B O4B 89.37(8) . . ?
O1B Zn1B O2B 99.57(9) . . ?
O2B Zn1B O5A 80.02(11) . . ?
O2B Zn1B O6A 89.34(14) . 1_554 ?
O2B Zn1B O4B 168.06(9) . . ?
C6B N1B H1B 108.8 . . ?
C6B N1B C7B 110.3(6) . . ?
C6B N1B C9B 110.6(7) . . ?
C7B N1B H1B 108.8 . . ?
C9B N1B H1B 108.8 . . ?
C9B N1B C7B 109.4(6) . . ?
C5B N2B H2B 108.9 . . ?
C5B N2B C8B 109.9(6) . . ?
C5B N2B C10B 110.0(6) . . ?
C8B N2B H2B 108.9 . . ?
C10B N2B H2B 108.9 . . ?
C10B N2B C8B 110.1(7) . . ?
N2B C5B H5BA 109.8 . . ?
N2B C5B H5BB 109.8 . . ?
N2B C5B C6B 109.3(7) . . ?
H5BA C5B H5BB 108.3 . . ?
C6B C5B H5BA 109.8 . . ?
C6B C5B H5BB 109.8 . . ?
N1B C6B C5B 107.0(6) . . ?
N1B C6B H6BA 110.3 . . ?
N1B C6B H6BB 110.3 . . ?
C5B C6B H6BA 110.3 . . ?
C5B C6B H6BB 110.3 . . ?
H6BA C6B H6BB 108.6 . . ?
N1B C7B H7BA 110.3 . . ?
N1B C7B H7BB 110.3 . . ?
N1B C7B C8B 107.2(7) . . ?
H7BA C7B H7BB 108.5 . . ?
C8B C7B H7BA 110.3 . . ?
C8B C7B H7BB 110.3 . . ?
N2B C8B C7B 108.6(6) . . ?
N2B C8B H8BA 110.0 . . ?
N2B C8B H8BB 110.0 . . ?
C7B C8B H8BA 110.0 . . ?
C7B C8B H8BB 110.0 . . ?
H8BA C8B H8BB 108.4 . . ?
N1B C9B H9BA 110.0 . . ?
N1B C9B H9BB 110.0 . . ?
N1B C9B C10B 108.3(6) . . ?
H9BA C9B H9BB 108.4 . . ?
C10B C9B H9BA 110.0 . . ?
C10B C9B H9BB 110.0 . . ?
N2B C10B C9B 107.6(6) . . ?
N2B C10B H10C 110.2 . . ?
N2B C10B H10D 110.2 . . ?
C9B C10B H10C 110.2 . . ?
C9B C10B H10D 110.2 . . ?
H10C C10B H10D 108.5 . . ?
H9BC O9B H9BD 109.6 . . ?
H10G O10B H10H 109.6 . . ?
H11C O11B H11D 109.3 . . ?
C2B O3B Zn1B 113.47(7) . . ?
C3B O4B Zn1B 112.8 . . ?
O8B C2B O3B 125.6 . . ?
O8B C2B C3B 118.3 . . ?
O3B C2B C3B 116.0 . . ?
O7B C3B O4B 126.6 . . ?
O7B C3B C2B 117.6 . . ?
O4B C3B C2B 115.8 . . ?
C1B O1B Zn1B 113.47(6) . . ?
C1B O6B Zn1A 112.79(10) . 1_554 ?
O1B C1B C1A 118.09(19) . 1_554 ?
O1B C1B O6B 126.2 . . ?
O6B C1B C1A 115.69(19) . 1_554 ?
C4B O2B Zn1B 113.01(5) . . ?
C4B O5B Zn1A 112.69(11) . . ?
O2B C4B C4A 116.8(2) . . ?
O5B C4B C4A 116.9(2) . . ?
O5B C4B O2B 126.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O9A 0.98 2.39 3.025(9) 121.5 2_657
N1A H1A O10A 0.98 1.96 2.767(9) 137.4 .
N2A H2A O8A 0.98 1.92 2.739(9) 139.3 1_455
N2A H2A O7A 0.98 2.10 2.888(8) 135.9 1_455
C6A H6AA O5B 0.97 2.44 3.032(9) 119.1 .
C7A H7AB O11A 0.97 2.27 3.151(12) 151.3 2_657
O9A H9AC O6B 0.85 2.06 2.872(8) 158.0 1_556
O9A H9AD O9B 0.85 2.11 2.939(6) 164.5 1_656
O10A H10E O3A 0.85 2.19 2.978(8) 153.4 2_657
O10A H10F O7A 0.85 2.16 2.833(9) 136.2 .
O11A H11A O3B 0.85 2.05 2.857(8) 159.0 1_655
O11A H11B O8A 0.85 1.95 2.789(8) 168.9 .
N1B H1B O10B 0.98 1.80 2.681(9) 147.3 .
N2B H2B O7B 0.98 2.26 2.968(7) 128.3 1_655
N2B H2B O8B 0.98 1.78 2.655(9) 147.0 1_655
C6B H6BB O5A 0.97 2.46 3.003(11) 114.9 .
C7B H7BA O11B 0.97 2.29 3.100(11) 140.7 2_546
O9B H9BC O8A 0.85 2.15 2.980(8) 164.3 1_454
O9B H9BD O6A 0.85 1.99 2.840(7) 171.3 1_554
O10B H10G O3B 0.86 2.21 2.979(7) 148.8 2_546
O10B H10H O7B 0.85 1.97 2.819(7) 171.8 .
O11B H11C O8B 0.85 1.94 2.779(7) 168.8 .
O11B H11D O3A 0.85 2.01 2.802(7) 155.3 1_455

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
Zn1A O2A C4A O5A 177.8(4) . . . . ?
Zn1A O2A C4A C4B -0.6(5) . . . . ?
Zn1A O1A C1A O6A 177.7(4) . . . . ?
Zn1A O1A C1A C1B -3.5(6) . . . 1_556 ?
Zn1A O3A C2A O8A 175.5(6) . . . . ?
Zn1A O3A C2A C3A -7.6(6) . . . . ?
Zn1A O4A C3A O7A 171.5(5) . . . . ?
Zn1A O4A C3A C2A -10.2(6) . . . . ?
Zn1A O6B C1B C1A -1.5(2) 1_554 . . 1_554 ?
Zn1A O6B C1B O1B 179.22(12) 1_554 . . . ?
Zn1A O5B C4B C4A 2.9(2) . . . . ?
Zn1A O5B C4B O2B -174.71(10) . . . . ?
N1A C7A C8A N2A 15.4(9) . . . . ?
N1A C9A C10A N2A 19.1(11) . . . . ?
N2A C5A C6A N1A 15.9(8) . . . . ?
C5A N2A C8A C7A -69.6(8) . . . . ?
C5A N2A C10A C9A 49.0(10) . . . . ?
C6A N1A C7A C8A 51.0(8) . . . . ?
C6A N1A C9A C10A -72.2(9) . . . . ?
C7A N1A C6A C5A -69.8(8) . . . . ?
C7A N1A C9A C10A 47.7(11) . . . . ?
C8A N2A C5A C6A 50.6(8) . . . . ?
C8A N2A C10A C9A -71.7(9) . . . . ?
C9A N1A C6A C5A 50.7(8) . . . . ?
C9A N1A C7A C8A -68.2(9) . . . . ?
C10A N2A C5A C6A -69.4(8) . . . . ?
C10A N2A C8A C7A 51.2(8) . . . . ?
O2A C4A C4B O2B 176.2(3) . . . . ?
O2A C4A C4B O5B -1.6(4) . . . . ?
O5A C4A C4B O2B -2.3(5) . . . . ?
O5A C4A C4B O5B 179.9(3) . . . . ?
O3A C2A C3A O4A 12.6(8) . . . . ?
O3A C2A C3A O7A -169.0(6) . . . . ?
O8A C2A C3A O4A -170.2(6) . . . . ?
O8A C2A C3A O7A 8.2(9) . . . . ?
Zn1B O5A C4A O2A 178.8(4) . . . . ?
Zn1B O5A C4A C4B -2.8(5) . . . . ?
Zn1B O6A C1A O1A 176.2(4) 1_556 . . . ?
Zn1B O6A C1A C1B -2.7(5) 1_556 . . 1_556 ?
Zn1B O3B C2B O8B 170.19(5) . . . . ?
Zn1B O3B C2B C3B -9.17(5) . . . . ?
Zn1B O4B C3B O7B -164.72(6) . . . . ?
Zn1B O4B C3B C2B 14.62(6) . . . . ?
Zn1B O1B C1B C1A 0.2(2) . . . 1_554 ?
Zn1B O1B C1B O6B 179.53(7) . . . . ?
Zn1B O2B C4B C4A 6.1(2) . . . . ?
Zn1B O2B C4B O5B -176.3 . . . . ?
N1B C7B C8B N2B -15.2(8) . . . . ?
N1B C9B C10B N2B -14.6(11) . . . . ?
N2B C5B C6B N1B -15.0(9) . . . . ?
C5B N2B C8B C7B 69.4(8) . . . . ?
C5B N2B C10B C9B -51.3(9) . . . . ?
C6B N1B C7B C8B -52.0(7) . . . . ?
C6B N1B C9B C10B 69.7(9) . . . . ?
C7B N1B C6B C5B 69.5(8) . . . . ?
C7B N1B C9B C10B -52.0(10) . . . . ?
C8B N2B C5B C6B -51.7(8) . . . . ?
C8B N2B C10B C9B 70.0(9) . . . . ?
C9B N1B C6B C5B -51.7(9) . . . . ?
C9B N1B C7B C8B 69.9(8) . . . . ?
C10B N2B C5B C6B 69.7(8) . . . . ?
C10B N2B C8B C7B -51.9(8) . . . . ?
O8B C2B C3B O7B -3.9 . . . . ?
O8B C2B C3B O4B 176.7 . . . . ?
O3B C2B C3B O7B 175.5 . . . . ?
O3B C2B C3B O4B -3.9 . . . . ?

_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 1.051
_oxdiff_exptl_absorpt_empirical_full_min 0.958
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49(2)
2 0.51(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZnOH_200K
_database_code_depnum_ccdc_archive 'CCDC 1582474'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2017-10-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 O16 Zn2, 2(C6 H14 N2), 6(H2 O)'
_chemical_formula_sum            'C20 H40 N4 O22 Zn2'
_chemical_formula_weight         819.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H40 N22 N4 Zn2'
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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.406(3)
_cell_length_b                   16.747(5)
_cell_length_c                   9.799(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.41(3)
_cell_angle_gamma                90
_cell_volume                     1543.1(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5163
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      28.3530
_cell_measurement_theta_min      2.4630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0594
0 1 -5 0.1727
0 2 -1 0.1119
-1 -1 0 0.0984
-1 1 0 0.0827
-1 5 -3 0.1212
0 -5 -2 0.1196
0 1 0 0.0739
0 -1 5 0.0918
1 1 0 0.0721
0 -1 0 0.0594

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.133
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0008 -1.0029 0.0042 0.0855 -0.0100 -0.0094
0.0238 0.9915 -4.9909 0.0087 -0.0234 0.3628
0.0029 2.0105 -0.9999 -0.0431 -0.0667 0.0787
-1.0010 -1.0062 -0.0008 -0.0360 0.0789 0.0025
-1.0008 1.0029 -0.0042 -0.0855 0.0100 0.0094
-0.9862 5.0134 -3.0046 -0.1646 -0.1211 0.2387
0.0090 -5.0281 -1.9871 0.1374 0.1765 0.1266
0.0001 1.0046 -0.0017 -0.0248 -0.0344 0.0034
-0.0238 -0.9915 4.9909 -0.0087 0.0234 -0.3628
1.0010 1.0062 0.0008 0.0360 -0.0789 -0.0025
-0.0001 -1.0046 0.0017 0.0248 0.0344 -0.0034

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.997
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.079
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_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    -64.00  43.00   1.00    9.17    --   12.31 -57.00  90.00  107
  2  ω    -69.00  47.00   1.00    9.17    --   12.31 -77.00  30.00  116
  3  ω    -25.00  30.00   1.00    9.17    --  -13.41 -99.00 -90.00   55
  4  ω     35.00  76.00   1.00    9.17    --   12.31 178.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0607526000
_diffrn_orient_matrix_UB_12      -0.0246918000
_diffrn_orient_matrix_UB_13      -0.0063657000
_diffrn_orient_matrix_UB_21      -0.0443410000
_diffrn_orient_matrix_UB_22      -0.0342647000
_diffrn_orient_matrix_UB_23      -0.0023226000
_diffrn_orient_matrix_UB_31      -0.0057894000
_diffrn_orient_matrix_UB_32      0.0032886000
_diffrn_orient_matrix_UB_33      -0.0720723000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4402
_reflns_number_total             5316
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.52(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5316
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.071
_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)+(0.0251P)²+0.8597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0732
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.48(3)
 0.52(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O9A(H9AC,H9AD), O10A(H10E,H10F), O11A(H11A,H11B), O9B(H9BC,H9BD), O10B(H10G,
 H10H), O11B(H11C,H11D), O7B(O8B,O3B,O4B,C2B,C3B,O1B,O6B,C1B,O2B,O5B,C4B)
3.b Ternary CH refined with riding coordinates:
 N1A(H1A), N2A(H2A), N1B(H1B), N2B(H2B)
3.c Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,
 H9AB), C10A(H10A,H10B), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB),
 C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10C,H10D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Zn1A Zn 0.34871(11) 0.54641(4) 0.99910(9) 0.0196(3) Uani 1 1 d . . . . .
N1A N 0.1327(9) 0.8285(7) 0.9743(7) 0.023(2) Uani 1 1 d . . . . .
H1A H 0.2217 0.8612 0.9750 0.027 Uiso 1 1 calc R . . . .
N2A N -0.0883(9) 0.7471(6) 0.9727(8) 0.024(2) Uani 1 1 d . . . . .
H2A H -0.1777 0.7148 0.9718 0.029 Uiso 1 1 calc R . . . .
C5A C 0.0267(11) 0.7009(8) 0.9030(10) 0.024(3) Uani 1 1 d . . . . .
H5AA H -0.0084 0.6818 0.8128 0.029 Uiso 1 1 calc R . . . .
H5AB H 0.0551 0.6541 0.9589 0.029 Uiso 1 1 calc R . . . .
C6A C 0.1521(10) 0.7558(7) 0.8860(9) 0.023(2) Uani 1 1 d . . . . .
H6AA H 0.2411 0.7279 0.9132 0.027 Uiso 1 1 calc R . . . .
H6AB H 0.1587 0.7720 0.7892 0.027 Uiso 1 1 calc R . . . .
C7A C 0.0137(11) 0.8764(8) 0.9186(10) 0.027(3) Uani 1 1 d . . . . .
H7AA H 0.0399 0.8998 0.8298 0.033 Uiso 1 1 calc R . . . .
H7AB H -0.0075 0.9207 0.9819 0.033 Uiso 1 1 calc R . . . .
C8A C -0.1151(13) 0.8242(8) 0.8996(11) 0.030(3) Uani 1 1 d . . . . .
H8AA H -0.1995 0.8510 0.9370 0.036 Uiso 1 1 calc R . . . .
H8AB H -0.1336 0.8140 0.8012 0.036 Uiso 1 1 calc R . . . .
C9A C 0.1047(13) 0.8004(9) 1.1160(11) 0.034(3) Uani 1 1 d . . . . .
H9AA H 0.1122 0.8457 1.1807 0.041 Uiso 1 1 calc R . . . .
H9AB H 0.1756 0.7595 1.1440 0.041 Uiso 1 1 calc R . . . .
C10A C -0.0439(13) 0.7651(8) 1.1177(9) 0.032(3) Uani 1 1 d . . . . .
H10A H -0.0439 0.7156 1.1730 0.038 Uiso 1 1 calc R . . . .
H10B H -0.1107 0.8036 1.1582 0.038 Uiso 1 1 calc R . . . .
O9A O 0.6922(9) 0.4192(6) 1.2368(9) 0.051(3) Uani 1 1 d . . . . .
H9AC H 0.6017 0.4187 1.2283 0.076 Uiso 1 1 d G . . . .
H9AD H 0.7198 0.4660 1.2602 0.076 Uiso 1 1 d G . . . .
O10A O 0.4075(8) 0.8617(6) 1.0617(9) 0.041(2) Uani 1 1 d . . . . .
H10E H 0.4542 0.9053 1.0704 0.062 Uiso 1 1 d G . . . .
H10F H 0.4635 0.8221 1.0724 0.062 Uiso 1 1 d G . . . .
O11A O 0.9383(9) 0.4957(6) 0.8349(8) 0.048(2) Uani 1 1 d . . . . .
H11A H 0.9330 0.4889 0.7490 0.071 Uiso 1 1 d G . . . .
H11B H 0.8808 0.5325 0.8572 0.071 Uiso 1 1 d G . . . .
O2A O 0.2969(5) 0.4433(3) 0.8904(4) 0.0201(16) Uani 1 1 d . . . . .
O5A O 0.2195(5) 0.4044(3) 0.6829(5) 0.0234(19) Uani 1 1 d . . . . .
C4A C 0.2533(6) 0.4564(4) 0.7699(6) 0.020(2) Uani 1 1 d . . . . .
O6A O 0.0936(5) 0.5268(4) 1.3235(4) 0.0212(18) Uani 1 1 d . . . . .
O1A O 0.1721(4) 0.5593(3) 1.1184(4) 0.025(2) Uani 1 1 d . . . . .
C1A C 0.1832(6) 0.5256(4) 1.2333(6) 0.020(3) Uani 1 1 d . . . . .
O3A O 0.5615(4) 0.5380(3) 0.9448(4) 0.0221(17) Uani 1 1 d . . . . .
O4A O 0.4199(5) 0.6604(3) 1.0563(5) 0.0188(15) Uani 1 1 d . . . . .
O8A O 0.7625(5) 0.6084(4) 0.9586(7) 0.0405(15) Uani 1 1 d . . . . .
O7A O 0.6111(6) 0.7368(3) 1.0315(7) 0.039(2) Uani 1 1 d . . . . .
C2A C 0.6330(8) 0.5988(5) 0.9737(7) 0.030(2) Uani 1 1 d . . . . .
C3A C 0.5470(6) 0.6729(4) 1.0239(6) 0.022(3) Uani 1 1 d . . . . .
Zn1B Zn 0.15204(11) 0.45457(4) 0.49668(9) 0.0202(3) Uani 1 1 d . . . . .
N1B N 0.3682(9) 0.1767(7) 0.5124(7) 0.024(2) Uani 1 1 d . . . . .
H1B H 0.2786 0.1448 0.5030 0.029 Uiso 1 1 calc R . . . .
N2B N 0.5912(9) 0.2555(6) 0.5332(7) 0.022(2) Uani 1 1 d . . . . .
H2B H 0.6802 0.2881 0.5409 0.027 Uiso 1 1 calc R . . . .
C5B C 0.4738(12) 0.3005(8) 0.5958(11) 0.030(3) Uani 1 1 d . . . . .
H5BA H 0.4489 0.3477 0.5392 0.036 Uiso 1 1 calc R . . . .
H5BB H 0.5035 0.3192 0.6879 0.036 Uiso 1 1 calc R . . . .
C6B C 0.3438(11) 0.2444(8) 0.6054(11) 0.032(3) Uani 1 1 d . . . . .
H6BA H 0.3342 0.2250 0.7002 0.039 Uiso 1 1 calc R . . . .
H6BB H 0.2556 0.2731 0.5780 0.039 Uiso 1 1 calc R . . . .
C7B C 0.4860(11) 0.1234(8) 0.5712(10) 0.029(3) Uani 1 1 d . . . . .
H7BA H 0.5125 0.0822 0.5039 0.034 Uiso 1 1 calc R . . . .
H7BB H 0.4542 0.0963 0.6549 0.034 Uiso 1 1 calc R . . . .
C8B C 0.6148(11) 0.1786(8) 0.6046(11) 0.027(3) Uani 1 1 d . . . . .
H8BA H 0.6234 0.1876 0.7043 0.032 Uiso 1 1 calc R . . . .
H8BB H 0.7037 0.1535 0.5738 0.032 Uiso 1 1 calc R . . . .
C9B C 0.4094(14) 0.2048(9) 0.3751(10) 0.040(3) Uani 1 1 d . . . . .
H9BA H 0.3407 0.2453 0.3408 0.047 Uiso 1 1 calc R . . . .
H9BB H 0.4089 0.1595 0.3102 0.047 Uiso 1 1 calc R . . . .
C10B C 0.5573(13) 0.2409(8) 0.3864(10) 0.036(3) Uani 1 1 d . . . . .
H10C H 0.6277 0.2038 0.3478 0.043 Uiso 1 1 calc R . . . .
H10D H 0.5604 0.2917 0.3348 0.043 Uiso 1 1 calc R . . . .
O9B O -0.1902(9) 0.5818(6) 0.2617(8) 0.047(3) Uani 1 1 d . . . . .
H9BC H -0.1946 0.5801 0.1753 0.071 Uiso 1 1 d G . . . .
H9BD H -0.1083 0.5660 0.2899 0.071 Uiso 1 1 d G . . . .
O10B O 0.1023(9) 0.1403(6) 0.4319(8) 0.039(2) Uani 1 1 d . . . . .
H10G H 0.0868 0.0913 0.4517 0.059 Uiso 1 1 d G . . . .
H10H H 0.0389 0.1698 0.4668 0.059 Uiso 1 1 d G . . . .
O11B O -0.4254(10) 0.5039(7) 0.6653(8) 0.058(3) Uani 1 1 d . . . . .
H11C H -0.3641 0.4820 0.6144 0.087 Uiso 1 1 d G . . . .
H11D H -0.3971 0.5008 0.7480 0.087 Uiso 1 1 d G . . . .
O7B O -0.1013(4) 0.25864(19) 0.4758(4) 0.042(2) Uani 1 1 d . . . . .
O8B O -0.2458(3) 0.3836(3) 0.5853(3) 0.047(2) Uani 1 1 d G . . . .
O3B O -0.0608(2) 0.46301(18) 0.5484(3) 0.0238(19) Uani 1 1 d G . . . .
O4B O 0.0754(3) 0.34353(16) 0.4272(3) 0.0264(18) Uani 1 1 d G . . . .
C2B C -0.1259(2) 0.3966(2) 0.5423(3) 0.017(2) Uani 1 1 d G . . . .
C3B C -0.0439(3) 0.32611(18) 0.4755(3) 0.026(3) Uani 1 1 d G . . . .
O1B O 0.3294(2) 0.4405(2) 0.3749(3) 0.0226(19) Uani 1 1 d G . . . .
O6B O 0.4150(4) 0.4780(3) 0.1731(3) 0.026(2) Uani 1 1 d G . . . .
C1B C 0.3208(3) 0.4766(2) 0.2647(2) 0.019(3) Uani 1 1 d G . . . .
O2B O 0.2128(3) 0.55842(18) 0.6012(3) 0.0226(17) Uani 1 1 d G . . . .
O5B O 0.2803(4) 0.5964(3) 0.8123(3) 0.0209(19) Uani 1 1 d G . . . .
C4B C 0.2465(3) 0.5450(2) 0.7241(3) 0.016(2) Uani 1 1 d G . . . .


_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
Zn1A O2A 2.080(5) . ?
Zn1A O1A 2.066(4) . ?
Zn1A O3A 2.089(4) . ?
Zn1A O4A 2.095(5) . ?
Zn1A O6B 2.135(5) 1_556 ?
Zn1A O5B 2.099(5) . ?
N1A H1A 1.0000 . ?
N1A C6A 1.507(13) . ?
N1A C7A 1.471(14) . ?
N1A C9A 1.495(13) . ?
N2A H2A 1.0000 . ?
N2A C5A 1.507(12) . ?
N2A C8A 1.494(16) . ?
N2A C10A 1.502(13) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.507(15) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.503(16) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.518(17) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
O9A H9AC 0.8532 . ?
O9A H9AD 0.8555 . ?
O10A H10E 0.8550 . ?
O10A H10F 0.8530 . ?
O11A H11A 0.8492 . ?
O11A H11B 0.8526 . ?
O2A C4A 1.260(6) . ?
O5A C4A 1.254(7) . ?
O5A Zn1B 2.093(6) . ?
C4A C4B 1.550(6) . ?
O6A C1A 1.236(6) . ?
O6A Zn1B 2.145(5) 1_556 ?
O1A C1A 1.262(6) . ?
C1A C1B 1.557(11) 1_556 ?
O3A C2A 1.249(8) . ?
O4A C3A 1.262(6) . ?
O8A C2A 1.242(8) . ?
O7A C3A 1.229(7) . ?
C2A C3A 1.567(9) . ?
Zn1B O6A 2.145(5) 1_554 ?
Zn1B O3B 2.082(2) . ?
Zn1B O4B 2.102(3) . ?
Zn1B O1B 2.088(2) . ?
Zn1B O2B 2.091(3) . ?
N1B H1B 1.0000 . ?
N1B C6B 1.476(15) . ?
N1B C7B 1.525(15) . ?
N1B C9B 1.486(13) . ?
N2B H2B 1.0000 . ?
N2B C5B 1.482(13) . ?
N2B C8B 1.480(16) . ?
N2B C10B 1.486(13) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.547(15) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.552(16) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.518(18) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
O9B H9BC 0.8475 . ?
O9B H9BD 0.8531 . ?
O10B H10G 0.8561 . ?
O10B H10H 0.8532 . ?
O11B H11C 0.8539 . ?
O11B H11D 0.8486 . ?
O7B C3B 1.2521 . ?
O8B C2B 1.2329 . ?
O3B C2B 1.2700 . ?
O4B C3B 1.2633 . ?
C2B C3B 1.5627 . ?
O1B C1B 1.2394 . ?
O6B Zn1A 2.135(5) 1_554 ?
O6B C1B 1.2763 . ?
C1B C1A 1.557(5) 1_554 ?
O2B C4B 1.2577 . ?
O5B C4B 1.2564 . ?

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
O2A Zn1A O3A 91.57(18) . . ?
O2A Zn1A O4A 164.31(18) . . ?
O2A Zn1A O6B 91.3(3) . 1_556 ?
O2A Zn1A O5B 79.75(13) . . ?
O1A Zn1A O2A 101.23(19) . . ?
O1A Zn1A O3A 160.11(19) . . ?
O1A Zn1A O4A 90.54(17) . . ?
O1A Zn1A O6B 80.1(2) . 1_556 ?
O1A Zn1A O5B 102.60(17) . . ?
O3A Zn1A O4A 80.10(17) . . ?
O3A Zn1A O6B 84.5(2) . 1_556 ?
O3A Zn1A O5B 94.57(15) . . ?
O4A Zn1A O6B 101.0(2) . 1_556 ?
O4A Zn1A O5B 87.63(17) . . ?
O5B Zn1A O6B 171.0(3) . 1_556 ?
C6A N1A H1A 109.4 . . ?
C7A N1A H1A 109.4 . . ?
C7A N1A C6A 109.2(8) . . ?
C7A N1A C9A 111.5(8) . . ?
C9A N1A H1A 109.4 . . ?
C9A N1A C6A 107.8(9) . . ?
C5A N2A H2A 109.3 . . ?
C8A N2A H2A 109.3 . . ?
C8A N2A C5A 109.9(8) . . ?
C8A N2A C10A 108.7(9) . . ?
C10A N2A H2A 109.3 . . ?
C10A N2A C5A 110.2(9) . . ?
N2A C5A H5AA 110.1 . . ?
N2A C5A H5AB 110.1 . . ?
N2A C5A C6A 108.0(9) . . ?
H5AA C5A H5AB 108.4 . . ?
C6A C5A H5AA 110.1 . . ?
C6A C5A H5AB 110.1 . . ?
N1A C6A C5A 108.8(7) . . ?
N1A C6A H6AA 109.9 . . ?
N1A C6A H6AB 109.9 . . ?
C5A C6A H6AA 109.9 . . ?
C5A C6A H6AB 109.9 . . ?
H6AA C6A H6AB 108.3 . . ?
N1A C7A H7AA 109.8 . . ?
N1A C7A H7AB 109.8 . . ?
N1A C7A C8A 109.4(11) . . ?
H7AA C7A H7AB 108.2 . . ?
C8A C7A H7AA 109.8 . . ?
C8A C7A H7AB 109.8 . . ?
N2A C8A C7A 108.5(9) . . ?
N2A C8A H8AA 110.0 . . ?
N2A C8A H8AB 110.0 . . ?
C7A C8A H8AA 110.0 . . ?
C7A C8A H8AB 110.0 . . ?
H8AA C8A H8AB 108.4 . . ?
N1A C9A H9AA 110.0 . . ?
N1A C9A H9AB 110.0 . . ?
N1A C9A C10A 108.5(9) . . ?
H9AA C9A H9AB 108.4 . . ?
C10A C9A H9AA 110.0 . . ?
C10A C9A H9AB 110.0 . . ?
N2A C10A C9A 107.6(8) . . ?
N2A C10A H10A 110.2 . . ?
N2A C10A H10B 110.2 . . ?
C9A C10A H10A 110.2 . . ?
C9A C10A H10B 110.2 . . ?
H10A C10A H10B 108.5 . . ?
H9AC O9A H9AD 109.3 . . ?
H10E O10A H10F 109.7 . . ?
H11A O11A H11B 109.2 . . ?
C4A O2A Zn1A 113.7(4) . . ?
C4A O5A Zn1B 112.3(4) . . ?
O2A C4A C4B 116.6(5) . . ?
O5A C4A O2A 126.0(5) . . ?
O5A C4A C4B 117.4(4) . . ?
C1A O6A Zn1B 113.0(4) . 1_556 ?
C1A O1A Zn1A 114.1(3) . . ?
O6A C1A O1A 126.0(5) . . ?
O6A C1A C1B 116.5(5) . 1_556 ?
O1A C1A C1B 117.5(4) . 1_556 ?
C2A O3A Zn1A 113.6(4) . . ?
C3A O4A Zn1A 112.4(4) . . ?
O3A C2A C3A 116.0(5) . . ?
O8A C2A O3A 127.1(6) . . ?
O8A C2A C3A 116.7(6) . . ?
O4A C3A C2A 116.6(5) . . ?
O7A C3A O4A 126.5(6) . . ?
O7A C3A C2A 116.9(5) . . ?
O5A Zn1B O6A 169.2(2) . 1_554 ?
O5A Zn1B O4B 91.25(15) . . ?
O3B Zn1B O5A 95.03(14) . . ?
O3B Zn1B O6A 85.71(13) . 1_554 ?
O3B Zn1B O4B 79.34(9) . . ?
O3B Zn1B O1B 158.97(13) . . ?
O3B Zn1B O2B 94.42(10) . . ?
O4B Zn1B O6A 99.42(16) . 1_554 ?
O1B Zn1B O5A 102.90(15) . . ?
O1B Zn1B O6A 78.74(12) . 1_554 ?
O1B Zn1B O4B 89.26(10) . . ?
O1B Zn1B O2B 99.29(11) . . ?
O2B Zn1B O5A 80.39(13) . . ?
O2B Zn1B O6A 88.85(17) . 1_554 ?
O2B Zn1B O4B 169.16(12) . . ?
C6B N1B H1B 108.9 . . ?
C6B N1B C7B 109.8(8) . . ?
C6B N1B C9B 111.3(10) . . ?
C7B N1B H1B 108.9 . . ?
C9B N1B H1B 108.9 . . ?
C9B N1B C7B 108.9(8) . . ?
C5B N2B H2B 108.8 . . ?
C5B N2B C10B 109.9(9) . . ?
C8B N2B H2B 108.8 . . ?
C8B N2B C5B 110.5(8) . . ?
C8B N2B C10B 109.9(9) . . ?
C10B N2B H2B 108.8 . . ?
N2B C5B H5BA 110.0 . . ?
N2B C5B H5BB 110.0 . . ?
N2B C5B C6B 108.4(10) . . ?
H5BA C5B H5BB 108.4 . . ?
C6B C5B H5BA 110.0 . . ?
C6B C5B H5BB 110.0 . . ?
N1B C6B C5B 107.1(7) . . ?
N1B C6B H6BA 110.3 . . ?
N1B C6B H6BB 110.3 . . ?
C5B C6B H6BA 110.3 . . ?
C5B C6B H6BB 110.3 . . ?
H6BA C6B H6BB 108.6 . . ?
N1B C7B H7BA 110.4 . . ?
N1B C7B H7BB 110.4 . . ?
N1B C7B C8B 106.7(10) . . ?
H7BA C7B H7BB 108.6 . . ?
C8B C7B H7BA 110.4 . . ?
C8B C7B H7BB 110.4 . . ?
N2B C8B C7B 108.2(9) . . ?
N2B C8B H8BA 110.1 . . ?
N2B C8B H8BB 110.1 . . ?
C7B C8B H8BA 110.1 . . ?
C7B C8B H8BB 110.1 . . ?
H8BA C8B H8BB 108.4 . . ?
N1B C9B H9BA 110.0 . . ?
N1B C9B H9BB 110.0 . . ?
N1B C9B C10B 108.6(9) . . ?
H9BA C9B H9BB 108.3 . . ?
C10B C9B H9BA 110.0 . . ?
C10B C9B H9BB 110.0 . . ?
N2B C10B C9B 108.1(8) . . ?
N2B C10B H10C 110.1 . . ?
N2B C10B H10D 110.1 . . ?
C9B C10B H10C 110.1 . . ?
C9B C10B H10D 110.1 . . ?
H10C C10B H10D 108.4 . . ?
H9BC O9B H9BD 109.5 . . ?
H10G O10B H10H 109.8 . . ?
H11C O11B H11D 109.3 . . ?
C2B O3B Zn1B 113.22(9) . . ?
C3B O4B Zn1B 112.57(6) . . ?
O8B C2B O3B 125.6 . . ?
O8B C2B C3B 118.3 . . ?
O3B C2B C3B 116.1 . . ?
O7B C3B O4B 126.6 . . ?
O7B C3B C2B 117.6 . . ?
O4B C3B C2B 115.8 . . ?
C1B O1B Zn1B 114.00(7) . . ?
C1B O6B Zn1A 112.15(13) . 1_554 ?
O1B C1B C1A 117.8(2) . 1_554 ?
O1B C1B O6B 126.2 . . ?
O6B C1B C1A 116.1(2) . 1_554 ?
C4B O2B Zn1B 112.30(7) . . ?
C4B O5B Zn1A 113.16(15) . . ?
O2B C4B C4A 117.1(2) . . ?
O5B C4B C4A 116.7(2) . . ?
O5B C4B O2B 126.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O9A 1.00 2.45 3.077(12) 120.4 2_657
N1A H1A O10A 1.00 1.92 2.759(11) 139.2 .
N2A H2A O8A 1.00 1.87 2.715(11) 140.1 1_455
N2A H2A O7A 1.00 2.12 2.905(10) 134.3 1_455
C6A H6AA O5B 0.99 2.44 3.024(11) 116.9 .
C7A H7AB O11A 0.99 2.27 3.159(15) 148.3 2_657
O9A H9AC O6B 0.85 2.08 2.842(12) 148.8 1_556
O9A H9AD O9B 0.86 2.12 2.948(6) 163.8 1_656
O10A H10E O3A 0.85 2.23 2.966(11) 144.0 2_657
O10A H10F O7A 0.85 2.04 2.857(11) 160.6 .
O11A H11A O3B 0.85 2.01 2.860(10) 173.1 1_655
O11A H11B O8A 0.85 1.97 2.805(10) 164.7 .
N1B H1B O10B 1.00 1.78 2.674(12) 146.2 .
N2B H2B O7B 1.00 2.22 2.960(9) 129.5 1_655
N2B H2B O8B 1.00 1.79 2.678(11) 145.4 1_655
C6B H6BB O5A 0.99 2.46 3.028(14) 116.4 .
C7B H7BA O11B 0.99 2.25 3.103(15) 143.4 2_546
O9B H9BC O8A 0.85 2.20 3.026(10) 163.5 1_454
O9B H9BD O6A 0.85 2.03 2.874(10) 170.5 1_554
O10B H10G O3B 0.86 2.16 3.001(10) 166.3 2_546
O10B H10H O7B 0.85 1.99 2.797(10) 157.0 .
O11B H11C O8B 0.85 2.01 2.756(10) 144.9 .
O11B H11D O3A 0.85 2.07 2.803(9) 144.0 1_455

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
Zn1A O2A C4A O5A 177.8(4) . . . . ?
Zn1A O2A C4A C4B 0.3(5) . . . . ?
Zn1A O1A C1A O6A 177.8(5) . . . . ?
Zn1A O1A C1A C1B -3.2(7) . . . 1_556 ?
Zn1A O3A C2A O8A 176.4(7) . . . . ?
Zn1A O3A C2A C3A -8.6(7) . . . . ?
Zn1A O4A C3A O7A 171.7(6) . . . . ?
Zn1A O4A C3A C2A -10.5(7) . . . . ?
Zn1A O6B C1B C1A -1.6(3) 1_554 . . 1_554 ?
Zn1A O6B C1B O1B 178.61(16) 1_554 . . . ?
Zn1A O5B C4B C4A 3.1(2) . . . . ?
Zn1A O5B C4B O2B -174.11(14) . . . . ?
N1A C7A C8A N2A 12.8(11) . . . . ?
N1A C9A C10A N2A 18.1(14) . . . . ?
N2A C5A C6A N1A 14.1(11) . . . . ?
C5A N2A C8A C7A -67.7(10) . . . . ?
C5A N2A C10A C9A 49.5(13) . . . . ?
C6A N1A C7A C8A 52.5(10) . . . . ?
C6A N1A C9A C10A -71.9(11) . . . . ?
C7A N1A C6A C5A -68.9(10) . . . . ?
C7A N1A C9A C10A 47.9(14) . . . . ?
C8A N2A C5A C6A 51.1(11) . . . . ?
C8A N2A C10A C9A -71.0(12) . . . . ?
C9A N1A C6A C5A 52.4(11) . . . . ?
C9A N1A C7A C8A -66.5(12) . . . . ?
C10A N2A C5A C6A -68.7(11) . . . . ?
C10A N2A C8A C7A 53.1(11) . . . . ?
O2A C4A C4B O2B 175.1(3) . . . . ?
O2A C4A C4B O5B -2.4(5) . . . . ?
O5A C4A C4B O2B -2.6(5) . . . . ?
O5A C4A C4B O5B 179.9(3) . . . . ?
O3A C2A C3A O4A 13.5(9) . . . . ?
O3A C2A C3A O7A -168.5(6) . . . . ?
O8A C2A C3A O4A -171.0(7) . . . . ?
O8A C2A C3A O7A 7.0(10) . . . . ?
Zn1B O5A C4A O2A 179.7(4) . . . . ?
Zn1B O5A C4A C4B -2.8(5) . . . . ?
Zn1B O6A C1A O1A 176.1(5) 1_556 . . . ?
Zn1B O6A C1A C1B -2.9(6) 1_556 . . 1_556 ?
Zn1B O3B C2B O8B 169.59(7) . . . . ?
Zn1B O3B C2B C3B -9.77(7) . . . . ?
Zn1B O4B C3B O7B -164.14(7) . . . . ?
Zn1B O4B C3B C2B 15.22(7) . . . . ?
Zn1B O1B C1B C1A -0.2(2) . . . 1_554 ?
Zn1B O1B C1B O6B 179.53(9) . . . . ?
Zn1B O2B C4B C4A 6.5(2) . . . . ?
Zn1B O2B C4B O5B -176.25(7) . . . . ?
N1B C7B C8B N2B -15.7(11) . . . . ?
N1B C9B C10B N2B -15.3(15) . . . . ?
N2B C5B C6B N1B -17.1(12) . . . . ?
C5B N2B C8B C7B 70.0(11) . . . . ?
C5B N2B C10B C9B -50.8(13) . . . . ?
C6B N1B C7B C8B -52.2(10) . . . . ?
C6B N1B C9B C10B 69.4(13) . . . . ?
C7B N1B C6B C5B 71.2(10) . . . . ?
C7B N1B C9B C10B -51.8(14) . . . . ?
C8B N2B C5B C6B -51.0(11) . . . . ?
C8B N2B C10B C9B 71.0(12) . . . . ?
C9B N1B C6B C5B -49.4(12) . . . . ?
C9B N1B C7B C8B 70.0(11) . . . . ?
C10B N2B C5B C6B 70.4(11) . . . . ?
C10B N2B C8B C7B -51.5(11) . . . . ?
O8B C2B C3B O7B -3.9 . . . . ?
O8B C2B C3B O4B 176.7 . . . . ?
O3B C2B C3B O7B 175.5 . . . . ?
O3B C2B C3B O4B -3.9 . . . . ?

_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 1.048
_oxdiff_exptl_absorpt_empirical_full_min 0.967
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.48(3)
2 0.52(3)

