# 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_mr_zzj_24_red_abs
_audit_block_doi                 10.5517/ccdc.csd.cc1m3mfs
_database_code_depnum_ccdc_archive 'CCDC 1493035'
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_mr_zzj_24_red_abs   
;
PROBLEM: D-H Without Acceptor       O1W      --H1WB           Please Check
RESPONSE: Disordered solvents present in the pores of the framework. These solvents likely form H-bonds to O1W--H1WB .
;
# Added during the CSD deposition process: Monday 23 April 2018 08:00 PM
# end Validation Reply Form

_audit_creation_date             2018-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.25(C128 H64 O64 Zn12), 1.4(H2 O), 2(C2 H8 N)'
_chemical_formula_sum            'C36 H34.80 N2 O17.40 Zn3'
_chemical_formula_weight         969.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn3 C39 H46 N4 O18'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.1191(7)
_cell_length_b                   9.72325(14)
_cell_length_c                   18.2372(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.9516(18)
_cell_angle_gamma                90
_cell_volume                     5850.94(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33918
_cell_measurement_temperature    112(3)
_cell_measurement_theta_max      76.2330
_cell_measurement_theta_min      4.7090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.898
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.1918
_exptl_crystal_size_mid          0.1861
_exptl_crystal_size_min          0.0844
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            63898
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.817
_diffrn_reflns_theta_min         4.741
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      112(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4372
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -68.00   35.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -      -41.2302   38.0000  120.0000 103

#__ type_ start__ end____ width___ exp.time_
  2 omega -115.00  -12.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -57.0000  -30.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega -124.00  -79.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -99.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega    2.00   99.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -       41.2302 -125.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega    2.00   99.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -       41.2302 -125.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
  6 omega  -33.00   71.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -       41.2302  -57.0000 -150.0000 104

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   69.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 omega   83.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
  9 omega   35.00  150.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000 -120.0000 115

#__ type_ start__ end____ width___ exp.time_
 10 omega   35.00  116.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
 11 omega   35.00   69.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -60.0000 34

#__ type_ start__ end____ width___ exp.time_
 12 omega   30.00  110.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -97.0000  -71.0000 80

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   77.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
 14 omega   35.00   69.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
 15 omega   35.00  116.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   90.0000 81

#__ type_ start__ end____ width___ exp.time_
 16 omega   34.00  147.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -120.0000 113

#__ type_ start__ end____ width___ exp.time_
 17 omega   35.00  116.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   30.0000 81

#__ type_ start__ end____ width___ exp.time_
 18 omega   35.00  116.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -120.0000 81

#__ type_ start__ end____ width___ exp.time_
 19 omega   82.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
 20 omega   30.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000   30.0000 128

#__ type_ start__ end____ width___ exp.time_
 21 omega   39.00  143.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000    0.0000 104

#__ type_ start__ end____ width___ exp.time_
 22 omega   35.00   69.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
 23 omega   35.00   69.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
 24 omega   30.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000  150.0000 128

#__ type_ start__ end____ width___ exp.time_
 25 omega -120.00   -8.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 26 omega -115.00  -12.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -57.0000  150.0000 103

#__ type_ start__ end____ width___ exp.time_
 27 omega -120.00   -8.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -77.0000  120.0000 112

#__ type_ start__ end____ width___ exp.time_
 28 omega  -68.00   35.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -      -41.2302   38.0000   60.0000 103

#__ type_ start__ end____ width___ exp.time_
 29 omega -115.00  -12.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -57.0000 -120.0000 103

#__ type_ start__ end____ width___ exp.time_
 30 omega -124.00  -79.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -99.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
 31 omega -115.00  -12.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -57.0000   60.0000 103

#__ type_ start__ end____ width___ exp.time_
 32 omega -120.00   -8.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
 33 omega   83.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  120.0000 75

#__ type_ start__ end____ width___ exp.time_
 34 omega   79.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
 35 omega   79.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
 36 omega   83.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
 37 omega   82.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  -60.0000 76

#__ type_ start__ end____ width___ exp.time_
 38 omega   79.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -60.0000 79

#__ type_ start__ end____ width___ exp.time_
 39 omega   83.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
 40 omega   82.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 41 omega   79.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -90.0000 79

#__ type_ start__ end____ width___ exp.time_
 42 omega   83.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000    0.0000 75

#__ type_ start__ end____ width___ exp.time_
 43 omega   82.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
 44 omega   79.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  150.0000 79

#__ type_ start__ end____ width___ exp.time_
 45 omega   79.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   30.0000 79

#__ type_ start__ end____ width___ exp.time_
 46 omega   79.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   90.0000 79

#__ type_ start__ end____ width___ exp.time_
 47 omega   83.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
 48 omega   83.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -120.0000 75

#__ type_ start__ end____ width___ exp.time_
 49 omega -120.00   -8.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -77.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
 50 omega -117.00  -15.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -38.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
 51 omega -120.00   -8.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -77.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
 52 omega -120.00   -8.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -77.0000   60.0000 112

#__ type_ start__ end____ width___ exp.time_
 53 omega -120.00   -8.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -77.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
 54 omega -120.00   -8.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -77.0000   90.0000 112

#__ type_ start__ end____ width___ exp.time_
 55 omega -117.00  -15.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -      -41.2302  -38.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
 56 omega   -5.00  123.00   1.0000    4.1150
omega____ theta____ kappa____ phi______ frames
    -       41.2302   19.0000  -90.0000 128

#__ type_ start__ end____ width___ exp.time_
 57 omega   83.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
 58 omega   79.00  158.00   1.0000   16.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  120.0000 79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0222297000
_diffrn_orient_matrix_UB_12      0.1392726000
_diffrn_orient_matrix_UB_13      -0.0064696000
_diffrn_orient_matrix_UB_21      -0.0384641000
_diffrn_orient_matrix_UB_22      -0.0683187000
_diffrn_orient_matrix_UB_23      0.0249884000
_diffrn_orient_matrix_UB_31      0.0143334000
_diffrn_orient_matrix_UB_32      0.0322978000
_diffrn_orient_matrix_UB_33      0.0807727000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5830
_reflns_number_total             6107
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         6107
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+5.5339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1166
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C1A-C2A
 2.5 with sigma of 0.01
 C1B-C2B
 2.5 with sigma of 0.01
 C1A-C2A \\sim C1B-C2B
 with sigma of 0.04
 N1A-C1A \\sim N1B-C1B
 with sigma of 0.02
 N1A-C2A \\sim N1B-C2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1A \\sim N1B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 N1A, C1A, C2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1B, C1B, C2B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O1W(0.7) H1WA(0.7) H1WB(0.7) N1A(0.7) H1AA(0.7) H1AB(0.7) N1B(0.3)
 H1BA(0.3) H1BB(0.3) C1A(0.7) H1AC(0.7) H1AD(0.7) H1AE(0.7) C1B(0.3) H1BC(0.3)
 H1BD(0.3) H1BE(0.3) C2A(0.7) H2AA(0.7) H2AB(0.7) H2AC(0.7) C2B(0.3) H2BA(0.3)
 H2BB(0.3) H2BC(0.3)
6.a Free rotating group:
 O1W(H1WA,H1WB)
6.b Secondary CH2 refined with riding coordinates:
 N1A(H1AA,H1AB), N1B(H1BA,H1BB)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C15(H15), C16(H16)
6.d Idealised Me refined as rotating group:
 C1A(H1AC,H1AD,H1AE), C1B(H1BC,H1BD,H1BE), C2A(H2AA,H2AB,H2AC), C2B(H2BA,H2BB,
 H2BC)
;
_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
Zn1 Zn 0.65274(2) 0.20035(2) 0.47952(2) 0.02262(10) Uani 1 1 d . . . . .
Zn2 Zn 0.750000 0.250000 0.500000 0.01964(10) Uani 1 2 d S T P . .
O1 O 0.65953(4) 0.32171(14) 0.39589(8) 0.0298(3) Uani 1 1 d . . . . .
O2 O 0.72729(4) 0.30787(13) 0.39692(7) 0.0264(3) Uani 1 1 d . . . . .
O3 O 0.70255(4) 0.09071(12) 0.50387(7) 0.0256(3) Uani 1 1 d . . . . .
O4 O 0.67558(5) -0.01722(15) 0.40384(10) 0.0439(4) Uani 1 1 d . . . . .
O5 O 0.59599(4) 0.14937(17) 0.45728(9) 0.0399(3) Uani 1 1 d . . . . .
O6 O 0.60976(5) 0.0154(2) 0.55467(10) 0.0535(5) Uani 1 1 d . . . . .
O7 O 0.71551(4) 0.61298(12) 0.05193(7) 0.0258(3) Uani 1 1 d . . . . .
O8 O 0.65286(4) 0.68607(14) 0.06936(8) 0.0307(3) Uani 1 1 d . . . . .
C1 C 0.69305(5) 0.34261(18) 0.36895(10) 0.0252(3) Uani 1 1 d . . . . .
C2 C 0.69085(6) 0.41528(19) 0.29637(10) 0.0274(4) Uani 1 1 d . . . . .
C3 C 0.65416(6) 0.4670(2) 0.26504(12) 0.0352(4) Uani 1 1 d . . . . .
H3 H 0.630873 0.457563 0.289665 0.042 Uiso 1 1 calc R . . . .
C4 C 0.65216(6) 0.5320(2) 0.19764(11) 0.0346(4) Uani 1 1 d . . . . .
H4 H 0.627564 0.566415 0.176945 0.042 Uiso 1 1 calc R . . . .
C5 C 0.68704(6) 0.54635(19) 0.16043(10) 0.0275(4) Uani 1 1 d . . . . .
C6 C 0.72370(6) 0.4940(2) 0.19125(11) 0.0298(4) Uani 1 1 d . . . . .
H6 H 0.746906 0.502386 0.166305 0.036 Uiso 1 1 calc R . . . .
C7 C 0.72565(6) 0.4294(2) 0.25890(11) 0.0306(4) Uani 1 1 d . . . . .
H7 H 0.750266 0.395222 0.279618 0.037 Uiso 1 1 calc R . . . .
C8 C 0.68522(5) 0.62060(18) 0.08823(10) 0.0252(3) Uani 1 1 d . . . . .
C9 C 0.69991(6) -0.01467(18) 0.45930(11) 0.0289(4) Uani 1 1 d . . . . .
C10 C 0.72642(6) -0.13542(17) 0.48040(11) 0.0270(4) Uani 1 1 d . . . . .
C11 C 0.74967(6) -0.13800(18) 0.54741(11) 0.0284(4) Uani 1 1 d . . . . .
H11 H 0.749438 -0.063088 0.579079 0.034 Uiso 1 1 calc R . . . .
C12 C 0.72672(6) -0.24782(18) 0.43274(12) 0.0306(4) Uani 1 1 d . . . . .
H12 H 0.711144 -0.246130 0.387812 0.037 Uiso 1 1 calc R . . . .
C13 C 0.58545(7) 0.0663(3) 0.50605(13) 0.0427(5) Uani 1 1 d . . . . .
C14 C 0.54119(7) 0.0311(3) 0.50213(15) 0.0486(6) Uani 1 1 d . . . . .
C15 C 0.52756(8) -0.0649(4) 0.55073(18) 0.0637(8) Uani 1 1 d . . . . .
H15 H 0.545801 -0.108527 0.584735 0.076 Uiso 1 1 calc R . . . .
C16 C 0.51380(8) 0.0955(4) 0.45190(17) 0.0635(8) Uani 1 1 d . . . . .
H16 H 0.522977 0.159806 0.419462 0.076 Uiso 1 1 calc R . . . .
O1W O 0.58395(17) 0.1443(11) 0.2936(3) 0.163(3) Uani 0.7 1 d . . . A 1
H1WA H 0.572081 0.161124 0.332133 0.244 Uiso 0.7 1 d G . . A 1
H1WB H 0.568765 0.168837 0.255833 0.244 Uiso 0.7 1 d G . . A 1
N1A N 0.6355(2) 0.0310(6) 0.1998(4) 0.0573(12) Uani 0.7 1 d D U . B 1
H1AA H 0.621121 0.028192 0.156266 0.069 Uiso 0.7 1 calc R . . B 1
H1AB H 0.620737 0.076242 0.230480 0.069 Uiso 0.7 1 calc R . . B 1
N1B N 0.6262(5) 0.0161(17) 0.2052(12) 0.072(4) Uani 0.3 1 d D U . C 2
H1BA H 0.638825 0.071670 0.175844 0.086 Uiso 0.3 1 calc R . . C 2
H1BB H 0.605426 -0.020546 0.177837 0.086 Uiso 0.3 1 calc R . . C 2
C1A C 0.67114(13) 0.1087(5) 0.1917(3) 0.0708(12) Uani 0.7 1 d D U . B 1
H1AC H 0.687040 0.063586 0.157252 0.106 Uiso 0.7 1 calc GR . . B 1
H1AD H 0.686667 0.115933 0.238494 0.106 Uiso 0.7 1 calc GR . . B 1
H1AE H 0.663809 0.198968 0.173927 0.106 Uiso 0.7 1 calc GR . . B 1
C1B C 0.6095(4) 0.1010(14) 0.2578(8) 0.081(3) Uani 0.3 1 d D U . C 2
H1BC H 0.595094 0.175742 0.233259 0.121 Uiso 0.3 1 calc GR . . C 2
H1BD H 0.630922 0.136738 0.291362 0.121 Uiso 0.3 1 calc GR . . C 2
H1BE H 0.591254 0.048006 0.284647 0.121 Uiso 0.3 1 calc GR . . C 2
C2A C 0.6407(3) -0.1136(6) 0.2273(5) 0.086(2) Uani 0.7 1 d D U . B 1
H2AA H 0.655656 -0.165634 0.193939 0.128 Uiso 0.7 1 calc GR . . B 1
H2AB H 0.614632 -0.154964 0.230496 0.128 Uiso 0.7 1 calc GR . . B 1
H2AC H 0.655342 -0.113024 0.275143 0.128 Uiso 0.7 1 calc GR . . B 1
C2B C 0.6541(7) -0.0958(19) 0.2254(16) 0.101(7) Uani 0.3 1 d D U . C 2
H2BA H 0.644919 -0.177996 0.199959 0.151 Uiso 0.3 1 calc GR . . C 2
H2BB H 0.655165 -0.110992 0.277521 0.151 Uiso 0.3 1 calc GR . . C 2
H2BC H 0.680642 -0.072373 0.211941 0.151 Uiso 0.3 1 calc GR . . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9567(13) . ?
Zn1 O3 1.9823(13) . ?
Zn1 O5 1.9521(14) . ?
Zn1 O8 1.9757(14) 6_566 ?
Zn2 O2 2.0427(13) . ?
Zn2 O2 2.0427(13) 7_656 ?
Zn2 O3 2.2118(12) . ?
Zn2 O3 2.2117(12) 7_656 ?
Zn2 O7 2.0406(12) 6_566 ?
Zn2 O7 2.0406(12) 4_645 ?
O1 C1 1.269(2) . ?
O2 C1 1.249(2) . ?
O3 C9 1.306(2) . ?
O4 C9 1.238(3) . ?
O5 C13 1.272(3) . ?
O6 C13 1.248(3) . ?
O7 C8 1.251(2) . ?
O8 C8 1.268(2) . ?
C1 C2 1.497(2) . ?
C2 C3 1.391(3) . ?
C2 C7 1.397(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(3) . ?
C5 C6 1.390(3) . ?
C5 C8 1.498(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9300 . ?
C9 C10 1.496(2) . ?
C10 C11 1.387(3) . ?
C10 C12 1.397(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(3) 7_646 ?
C12 H12 0.9300 . ?
C13 C14 1.501(3) . ?
C14 C15 1.389(3) . ?
C14 C16 1.382(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.398(3) 5_656 ?
C16 H16 0.9300 . ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.8510 . ?
N1A H1AA 0.8900 . ?
N1A H1AB 0.8900 . ?
N1A C1A 1.420(8) . ?
N1A C2A 1.498(8) . ?
N1B H1BA 0.8900 . ?
N1B H1BB 0.8900 . ?
N1B C1B 1.413(17) . ?
N1B C2B 1.454(15) . ?
C1A H1AC 0.9600 . ?
C1A H1AD 0.9600 . ?
C1A H1AE 0.9600 . ?
C1B H1BC 0.9600 . ?
C1B H1BD 0.9600 . ?
C1B H1BE 0.9600 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C2B H2BA 0.9600 . ?
C2B H2BB 0.9600 . ?
C2B H2BC 0.9600 . ?

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 110.45(5) . . ?
O1 Zn1 O8 108.49(6) . 6_566 ?
O5 Zn1 O1 99.47(6) . . ?
O5 Zn1 O3 132.67(6) . . ?
O5 Zn1 O8 104.32(6) . 6_566 ?
O8 Zn1 O3 99.94(6) 6_566 . ?
O2 Zn2 O2 180.0 . 7_656 ?
O2 Zn2 O3 90.92(5) 7_656 7_656 ?
O2 Zn2 O3 89.08(5) . 7_656 ?
O2 Zn2 O3 89.08(5) 7_656 . ?
O2 Zn2 O3 90.92(5) . . ?
O3 Zn2 O3 180.0 7_656 . ?
O7 Zn2 O2 94.06(5) 6_566 . ?
O7 Zn2 O2 85.94(5) 6_566 7_656 ?
O7 Zn2 O2 85.94(5) 4_645 . ?
O7 Zn2 O2 94.06(5) 4_645 7_656 ?
O7 Zn2 O3 89.16(5) 6_566 7_656 ?
O7 Zn2 O3 89.16(5) 4_645 . ?
O7 Zn2 O3 90.84(5) 6_566 . ?
O7 Zn2 O3 90.84(5) 4_645 7_656 ?
O7 Zn2 O7 180.00(6) 6_566 4_645 ?
C1 O1 Zn1 124.19(12) . . ?
C1 O2 Zn2 134.39(12) . . ?
Zn1 O3 Zn2 101.31(5) . . ?
C9 O3 Zn1 105.82(12) . . ?
C9 O3 Zn2 122.63(11) . . ?
C13 O5 Zn1 109.46(14) . . ?
C8 O7 Zn2 135.53(12) . 4_655 ?
C8 O8 Zn1 116.54(12) . 6_565 ?
O1 C1 C2 116.15(16) . . ?
O2 C1 O1 126.33(17) . . ?
O2 C1 C2 117.52(16) . . ?
C3 C2 C1 120.53(16) . . ?
C3 C2 C7 119.46(17) . . ?
C7 C2 C1 120.00(17) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.32(18) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.06(19) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C8 120.20(17) . . ?
C6 C5 C4 119.83(17) . . ?
C6 C5 C8 119.96(16) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.99(17) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.33(18) . . ?
C6 C7 H7 119.8 . . ?
O7 C8 O8 125.71(17) . . ?
O7 C8 C5 117.61(16) . . ?
O8 C8 C5 116.69(15) . . ?
O3 C9 C10 116.69(17) . . ?
O4 C9 O3 121.88(18) . . ?
O4 C9 C10 121.36(17) . . ?
C11 C10 C9 120.62(17) . . ?
C11 C10 C12 120.05(18) . . ?
C12 C10 C9 119.31(18) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.10(17) . 7_646 ?
C12 C11 H11 119.9 7_646 . ?
C10 C12 H12 120.1 . . ?
C11 C12 C10 119.85(19) 7_646 . ?
C11 C12 H12 120.1 7_646 . ?
O5 C13 C14 115.9(2) . . ?
O6 C13 O5 123.4(2) . . ?
O6 C13 C14 120.7(2) . . ?
C15 C14 C13 119.5(2) . . ?
C16 C14 C13 120.7(2) . . ?
C16 C14 C15 119.8(2) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(3) . 5_656 ?
C16 C15 H15 120.3 5_656 . ?
C14 C16 C15 120.8(2) . 5_656 ?
C14 C16 H16 119.6 . . ?
C15 C16 H16 119.6 5_656 . ?
H1WA O1W H1WB 109.4 . . ?
H1AA N1A H1AB 107.2 . . ?
C1A N1A H1AA 108.0 . . ?
C1A N1A H1AB 108.0 . . ?
C1A N1A C2A 117.4(6) . . ?
C2A N1A H1AA 108.0 . . ?
C2A N1A H1AB 108.0 . . ?
H1BA N1B H1BB 106.6 . . ?
C1B N1B H1BA 106.6 . . ?
C1B N1B H1BB 106.6 . . ?
C1B N1B C2B 122.9(16) . . ?
C2B N1B H1BA 106.6 . . ?
C2B N1B H1BB 106.6 . . ?
N1A C1A H1AC 109.5 . . ?
N1A C1A H1AD 109.5 . . ?
N1A C1A H1AE 109.5 . . ?
H1AC C1A H1AD 109.5 . . ?
H1AC C1A H1AE 109.5 . . ?
H1AD C1A H1AE 109.5 . . ?
N1B C1B H1BC 109.5 . . ?
N1B C1B H1BD 109.5 . . ?
N1B C1B H1BE 109.5 . . ?
H1BC C1B H1BD 109.5 . . ?
H1BC C1B H1BE 109.5 . . ?
H1BD C1B H1BE 109.5 . . ?
N1A C2A H2AA 109.5 . . ?
N1A C2A H2AB 109.5 . . ?
N1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N1B C2B H2BA 109.5 . . ?
N1B C2B H2BB 109.5 . . ?
N1B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?

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 O2 -11.6(3) . . . . ?
Zn1 O1 C1 C2 168.01(12) . . . . ?
Zn1 O3 C9 O4 15.6(2) . . . . ?
Zn1 O3 C9 C10 -161.61(13) . . . . ?
Zn1 O5 C13 O6 -7.6(3) . . . . ?
Zn1 O5 C13 C14 172.59(18) . . . . ?
Zn1 O8 C8 O7 -6.2(3) 6_565 . . . ?
Zn1 O8 C8 C5 173.74(12) 6_565 . . . ?
Zn2 O2 C1 O1 -17.2(3) . . . . ?
Zn2 O2 C1 C2 163.22(12) . . . . ?
Zn2 O3 C9 O4 -99.4(2) . . . . ?
Zn2 O3 C9 C10 83.34(18) . . . . ?
Zn2 O7 C8 O8 48.6(3) 4_655 . . . ?
Zn2 O7 C8 C5 -131.36(15) 4_655 . . . ?
O1 C1 C2 C3 5.7(3) . . . . ?
O1 C1 C2 C7 -173.09(18) . . . . ?
O2 C1 C2 C3 -174.64(18) . . . . ?
O2 C1 C2 C7 6.5(3) . . . . ?
O3 C9 C10 C11 5.6(3) . . . . ?
O3 C9 C10 C12 -176.19(17) . . . . ?
O4 C9 C10 C11 -171.64(19) . . . . ?
O4 C9 C10 C12 6.6(3) . . . . ?
O5 C13 C14 C15 176.3(3) . . . . ?
O5 C13 C14 C16 -5.2(4) . . . . ?
O6 C13 C14 C15 -3.5(4) . . . . ?
O6 C13 C14 C16 175.0(3) . . . . ?
C1 C2 C3 C4 -179.0(2) . . . . ?
C1 C2 C7 C6 178.73(18) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C2 C7 C6 -0.1(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C3 C4 C5 C8 -178.2(2) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C4 C5 C8 O7 -169.52(18) . . . . ?
C4 C5 C8 O8 10.5(3) . . . . ?
C5 C6 C7 C2 0.6(3) . . . . ?
C6 C5 C8 O7 11.8(3) . . . . ?
C6 C5 C8 O8 -168.15(18) . . . . ?
C7 C2 C3 C4 -0.2(3) . . . . ?
C8 C5 C6 C7 177.92(18) . . . . ?
C9 C10 C11 C12 178.20(18) . . . 7_646 ?
C9 C10 C12 C11 -178.23(18) . . . 7_646 ?
C11 C10 C12 C11 0.0(3) . . . 7_646 ?
C12 C10 C11 C12 0.0(3) . . . 7_646 ?
C13 C14 C15 C16 178.6(3) . . . 5_656 ?
C13 C14 C16 C15 -178.6(3) . . . 5_656 ?
C15 C14 C16 C15 -0.1(6) . . . 5_656 ?
C16 C14 C15 C16 0.1(6) . . . 5_656 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.083 -0.015 1128.0 304.3 'DMF, water'
2 0.500 -0.305 -0.084 1128.0 304.3 'DMF, water'


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
5 2 11 0.0892 5.2151 2.0019 10.5656 0.0945 -0.0733 0.9928
3 -1 11 0.0840 3.4285 -0.9779 11.3353 -0.2857 0.2182 0.9331
-2 -6 5 0.0894 -1.9187 -5.6017 5.4216 -0.7726 0.5920 0.2295
-6 -4 -8 0.0720 -5.7817 -4.1073 -8.1013 -0.3911 0.3006 -0.8699
0 4 -9 0.0879 -0.3556 4.1341 -8.8917 0.6412 -0.4909 -0.5898
6 5 5 0.0745 5.5304 5.4599 4.8196 0.6063 -0.4653 0.6449
21 1 2 0.0624 20.5994 0.7007 2.1447 -0.3742 -0.7866 0.4911
-21 0 1 0.0203 -21.4644 -0.3757 1.0649 0.4179 0.8779 -0.2338
9 -4 -8 0.1045 9.0139 -3.9931 -8.0136 -0.7047 -0.2742 -0.6471
-16 2 -6 0.0617 -15.9959 2.0009 -6.0036 0.6731 0.3286 -0.6496
-14 4 4 0.0633 -14.0095 3.9948 4.0095 0.8419 0.3661 0.2521
17 -3 -6 0.1021 17.0087 -2.9939 -6.0111 -0.7562 -0.5999 -0.3384
20 -2 3 0.0711 19.9979 -1.9989 2.9999 -0.7423 -0.5577 0.4644
21 0 -3 0.0820 20.9990 0.0035 -3.0051 -0.4469 -0.8830 0.0584
-21 -1 -1 0.0125 -20.9933 -1.0009 -1.0004 0.3337 0.8509 -0.4140
-21 1 1 0.0251 -20.9993 0.9971 1.0038 0.5992 0.7647 -0.1877
-11 2 10 0.0788 -11.0112 1.9927 10.0141 0.4575 0.5376 0.7154
7 4 -9 0.1035 6.9986 4.0037 -9.0069 0.4603 -0.7678 -0.4979

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'solvothermal synthesis'
