# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_h10adb23
_database_code_depnum_ccdc_archive 'CCDC 1401468'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
_audit_creation_date             2015-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C88 H76 Br4 N8 O32 Zn8), C3 H7 N O'
_chemical_formula_sum            'C25 H26 Br N3 O9 Zn2'
_chemical_formula_weight         723.14
_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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   14.9880(4)
_cell_length_b                   14.9880(4)
_cell_length_c                   19.2400(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4322.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    271417
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   0.775
_shelx_estimated_absorpt_T_min   0.626
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            71851
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         4.300
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1380
_reflns_number_total             1901
_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.
;

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'

_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_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         1.016
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         1901
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0917
_refine_ls_restrained_S_all      1.148
_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)+(0.1199P)²+39.9486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2620
_refine_ls_wR_factor_ref         0.2795
_refine_special_details          
; 
Asymmetric unit =  2 x Zn with 1/4 occupancy, 1/2 of a ligand, 
1/4 of a dabco and a DMF guest molecule with 1/4 occupancy (i.e. 25%).

Atoms Zn1, Zn2 N1 and  N2 are located on a special position in 
the space group -- namely a 4-fold rotation axis. This means that 
the dabco carbons are disordered by symmetry. They have been modeled 
as C5-8 -- each with 37.5% occupancy.

The bromine on the ligand half has 1/4 occupancy. Hence, 
per phenyl ring of the ligand, the bromine is disordered 
of 2 positions (related by an inversion centre). Overall, this 
amounts to 1/2 a bromine, which means that 50% of the time the 
bdc in brominated, and 50% of the time it is not.

There is some disorder in the solvent region  - which 
could not be modeled. Hence some distance restraints were 
employed to assist convergence. ADP restraints were also 
applied to partial occupancy light atoms. 
;

_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
Br1 Br 0.5236(5) 0.1296(6) -0.4046(3) 0.151(4) Uani 0.25 1 d . . . A 3
Zn1 Zn 0.2500 0.2500 -0.33979(8) 0.0301(6) Uani 1 4 d S T P C .
Zn2 Zn 0.2500 0.2500 -0.18637(8) 0.0302(6) Uani 1 4 d S T P . .
O1 O 0.3629(4) 0.1777(4) -0.3195(3) 0.0437(14) Uani 1 1 d . . . . .
O2 O 0.3785(4) 0.2133(4) -0.2072(3) 0.0448(14) Uani 1 1 d . . . . .
O3 O 0.514(2) 0.124(2) -0.5125(15) 0.094(11) Uani 0.25 1 d D U . B 2
N1 N 0.2500 0.2500 -0.4470(5) 0.025(2) Uani 1 4 d DS TU P . .
N2 N 0.2500 0.2500 -0.5814(8) 0.037(3) Uani 1 4 d DS T P . .
N3 N 0.6131(18) 0.1097(18) -0.5961(14) 0.056(8) Uani 0.25 1 d D U . B 2
C1 C 0.4012(5) 0.1732(5) -0.2618(4) 0.0402(19) Uani 1 1 d . . . . .
C2 C 0.4801(5) 0.1111(5) -0.2569(4) 0.0393(18) Uani 1 1 d . . . . .
C3 C 0.5187(8) 0.0740(7) -0.3138(4) 0.061(3) Uani 1 1 d D . . . .
C4 C 0.5083(7) 0.0849(7) -0.1928(4) 0.055(2) Uani 1 1 d . . . . .
H4 H 0.4834 0.1115 -0.1523 0.066 Uiso 1 1 calc R . . . .
C5 C 0.3029(15) 0.1707(12) -0.4731(7) 0.037(5) Uani 0.375 1 d D U . C 1
H5A H 0.2761 0.1146 -0.4558 0.045 Uiso 0.375 1 calc R . . C 1
H5B H 0.3651 0.1742 -0.4559 0.045 Uiso 0.375 1 calc R . . C 1
C6 C 0.3418(12) 0.2317(18) -0.4732(9) 0.047(6) Uani 0.375 1 d D U . C 2
H6A H 0.3610 0.1713 -0.4586 0.056 Uiso 0.375 1 calc R . . C 2
H6B H 0.3842 0.2757 -0.4535 0.056 Uiso 0.375 1 calc R . . C 2
C7 C 0.3020(17) 0.1717(14) -0.5531(8) 0.047(6) Uani 0.375 1 d D U . C 1
H7A H 0.3641 0.1746 -0.5705 0.057 Uiso 0.375 1 calc R . . C 1
H7B H 0.2751 0.1155 -0.5703 0.057 Uiso 0.375 1 calc R . . C 1
C8 C 0.3418(12) 0.238(2) -0.5530(9) 0.056(6) Uani 0.375 1 d D U . C 2
H8A H 0.3793 0.2892 -0.5675 0.067 Uiso 0.375 1 calc R . . C 2
H8B H 0.3683 0.1831 -0.5727 0.067 Uiso 0.375 1 calc R . . C 2
C9 C 0.576(3) 0.083(3) -0.538(3) 0.088(15) Uani 0.25 1 d D U . B 2
H9 H 0.5984 0.0309 -0.5156 0.106 Uiso 0.25 1 calc R . . B 2
C10 C 0.573(3) 0.178(2) -0.6420(16) 0.067(11) Uani 0.25 1 d D U . B 2
H10A H 0.5104 0.1645 -0.6499 0.101 Uiso 0.25 1 calc GR . . B 2
H10B H 0.6051 0.1789 -0.6865 0.101 Uiso 0.25 1 calc GR . . B 2
H10C H 0.5786 0.2370 -0.6199 0.101 Uiso 0.25 1 calc GR . . B 2
C11 C 0.686(2) 0.061(2) -0.6318(19) 0.051(9) Uani 0.25 1 d D U . B 2
H11A H 0.7430 0.0757 -0.6097 0.077 Uiso 0.25 1 calc GR . . B 2
H11B H 0.6877 0.0791 -0.6808 0.077 Uiso 0.25 1 calc GR . . B 2
H11C H 0.6752 -0.0031 -0.6286 0.077 Uiso 0.25 1 calc GR . . B 2
H3 H 0.493(8) 0.097(8) -0.355(3) 0.062 Uiso 0.75 1 d DR . . D 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.138(6) 0.243(9) 0.071(3) 0.088(5) 0.057(4) 0.135(6)
Zn1 0.0350(7) 0.0350(7) 0.0203(9) 0.000 0.000 0.000
Zn2 0.0339(7) 0.0339(7) 0.0228(9) 0.000 0.000 0.000
O1 0.052(3) 0.057(4) 0.022(3) -0.001(2) -0.007(2) 0.011(3)
O2 0.043(3) 0.051(3) 0.040(3) -0.007(3) -0.003(3) 0.007(3)
O3 0.084(15) 0.093(15) 0.104(15) -0.006(12) 0.009(12) 0.015(12)
N1 0.032(3) 0.032(3) 0.010(4) 0.000 0.000 0.000
N2 0.030(4) 0.030(4) 0.051(8) 0.000 0.000 0.000
N3 0.049(9) 0.054(10) 0.064(10) -0.002(7) -0.001(7) 0.003(7)
C1 0.041(5) 0.040(4) 0.039(5) 0.000(3) 0.006(4) 0.002(4)
C2 0.040(4) 0.045(5) 0.033(4) -0.002(3) -0.002(3) 0.005(4)
C3 0.083(7) 0.080(7) 0.021(4) 0.008(4) -0.006(4) 0.036(6)
C4 0.068(6) 0.072(6) 0.023(4) -0.006(4) 0.000(4) 0.027(5)
C5 0.047(7) 0.040(7) 0.025(6) 0.000(5) 0.003(6) 0.009(6)
C6 0.039(7) 0.057(8) 0.044(8) -0.002(6) 0.000(6) 0.006(6)
C7 0.049(8) 0.046(8) 0.047(8) -0.003(6) -0.003(6) 0.010(6)
C8 0.051(8) 0.065(9) 0.052(8) 0.004(6) -0.001(6) 0.006(7)
C9 0.087(16) 0.088(16) 0.089(16) -0.002(7) 0.000(7) -0.001(7)
C10 0.061(15) 0.067(15) 0.075(16) 0.002(12) -0.002(12) 0.012(12)
C11 0.048(13) 0.043(13) 0.062(14) -0.007(11) 0.010(11) 0.015(11)

_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
Br1 C3 1.937(9) . ?
Zn1 Zn2 2.952(2) . ?
Zn1 O1 2.046(6) . ?
Zn1 O1 2.046(6) 3 ?
Zn1 O1 2.046(6) 2 ?
Zn1 O1 2.046(6) 4 ?
Zn1 N1 2.062(10) . ?
Zn2 O2 2.043(6) 4 ?
Zn2 O2 2.043(6) 2 ?
Zn2 O2 2.043(6) . ?
Zn2 O2 2.043(6) 3 ?
Zn2 N2 2.020(15) 13_656 ?
O1 C1 1.252(9) . ?
O2 C1 1.257(9) . ?
O3 C9 1.221(5) . ?
N1 C5 1.515(15) 3 ?
N1 C5 1.515(15) 2 ?
N1 C5 1.515(15) 4 ?
N1 C5 1.515(15) . ?
N1 C6 1.491(16) 4 ?
N1 C6 1.491(16) 2 ?
N1 C6 1.491(16) 3 ?
N1 C6 1.491(16) . ?
N2 Zn2 2.021(15) 13_655 ?
N2 C7 1.511(15) 4 ?
N2 C7 1.511(15) . ?
N2 C7 1.511(15) 2 ?
N2 C7 1.511(15) 3 ?
N2 C8 1.491(16) 2 ?
N2 C8 1.491(16) . ?
N2 C8 1.491(16) 3 ?
N2 C8 1.491(16) 4 ?
N3 C9 1.31(6) . ?
N3 C10 1.480(5) . ?
N3 C11 1.480(5) . ?
C1 C2 1.509(11) . ?
C2 C3 1.357(12) . ?
C2 C4 1.362(11) . ?
C3 C4 1.403(13) 7_544 ?
C3 H3 0.950(5) . ?
C4 C3 1.403(13) 7_544 ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.539(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C8 1.539(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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 Zn2 79.01(14) 3 . ?
O1 Zn1 Zn2 79.01(14) . . ?
O1 Zn1 Zn2 79.01(14) 2 . ?
O1 Zn1 Zn2 79.01(14) 4 . ?
O1 Zn1 O1 87.92(5) 4 3 ?
O1 Zn1 O1 158.0(3) 2 4 ?
O1 Zn1 O1 158.0(3) . 3 ?
O1 Zn1 O1 87.92(5) . 2 ?
O1 Zn1 O1 87.92(5) . 4 ?
O1 Zn1 O1 87.92(5) 2 3 ?
O1 Zn1 N1 100.99(14) 4 . ?
O1 Zn1 N1 100.99(14) 3 . ?
O1 Zn1 N1 100.99(14) 2 . ?
O1 Zn1 N1 100.99(14) . . ?
N1 Zn1 Zn2 180.0 . . ?
O2 Zn2 Zn1 78.66(16) 4 . ?
O2 Zn2 Zn1 78.66(16) . . ?
O2 Zn2 Zn1 78.66(16) 2 . ?
O2 Zn2 Zn1 78.66(16) 3 . ?
O2 Zn2 O2 87.78(6) 4 3 ?
O2 Zn2 O2 87.78(6) 4 . ?
O2 Zn2 O2 157.3(3) 3 . ?
O2 Zn2 O2 87.78(6) 2 3 ?
O2 Zn2 O2 157.3(3) 4 2 ?
O2 Zn2 O2 87.78(6) 2 . ?
N2 Zn2 Zn1 180.0 13_656 . ?
N2 Zn2 O2 101.34(16) 13_656 . ?
N2 Zn2 O2 101.34(16) 13_656 3 ?
N2 Zn2 O2 101.34(16) 13_656 2 ?
N2 Zn2 O2 101.34(16) 13_656 4 ?
C1 O1 Zn1 125.3(5) . . ?
C1 O2 Zn2 123.3(5) . . ?
C5 N1 Zn1 109.4(7) . . ?
C5 N1 Zn1 109.4(7) 2 . ?
C5 N1 Zn1 109.4(7) 4 . ?
C5 N1 Zn1 109.4(7) 3 . ?
C5 N1 C5 83.7(4) 2 3 ?
C5 N1 C5 141.3(14) . 3 ?
C5 N1 C5 83.7(4) 4 . ?
C5 N1 C5 83.7(4) 2 . ?
C5 N1 C5 141.3(14) 4 2 ?
C5 N1 C5 83.7(4) 4 3 ?
C6 N1 Zn1 109.7(8) . . ?
C6 N1 Zn1 109.7(8) 2 . ?
C6 N1 Zn1 109.7(8) 3 . ?
C6 N1 Zn1 109.7(8) 4 . ?
C6 N1 C6 83.5(5) 4 . ?
C6 N1 C6 140.5(15) . 3 ?
C6 N1 C6 83.5(5) 2 . ?
C6 N1 C6 140.5(15) 4 2 ?
C6 N1 C6 83.5(5) 2 3 ?
C6 N1 C6 83.4(5) 4 3 ?
C7 N2 Zn2 111.1(8) 4 13_655 ?
C7 N2 Zn2 111.1(8) 3 13_655 ?
C7 N2 Zn2 111.1(8) 2 13_655 ?
C7 N2 Zn2 111.1(8) . 13_655 ?
C7 N2 C7 137.8(16) . 3 ?
C7 N2 C7 137.8(16) 2 4 ?
C7 N2 C7 82.6(5) 2 . ?
C7 N2 C7 82.6(5) 2 3 ?
C7 N2 C7 82.6(5) 4 3 ?
C7 N2 C7 82.6(5) 4 . ?
C8 N2 Zn2 111.5(9) 3 13_655 ?
C8 N2 Zn2 111.5(9) 4 13_655 ?
C8 N2 Zn2 111.5(9) 2 13_655 ?
C8 N2 Zn2 111.5(9) . 13_655 ?
C8 N2 C8 82.3(6) 2 . ?
C8 N2 C8 82.3(6) 3 2 ?
C8 N2 C8 82.3(6) . 4 ?
C8 N2 C8 137.1(18) 2 4 ?
C8 N2 C8 137.1(18) 3 . ?
C8 N2 C8 82.3(6) 3 4 ?
C9 N3 C10 124(3) . . ?
C9 N3 C11 124(3) . . ?
C10 N3 C11 111(3) . . ?
O1 C1 O2 126.2(8) . . ?
O1 C1 C2 116.7(7) . . ?
O2 C1 C2 117.1(7) . . ?
C3 C2 C1 122.4(7) . . ?
C3 C2 C4 118.7(8) . . ?
C4 C2 C1 118.5(7) . . ?
C2 C3 Br1 124.6(8) . . ?
C2 C3 C4 121.1(8) . 7_544 ?
C2 C3 H3 111(7) . . ?
C4 C3 Br1 110.9(7) 7_544 . ?
C4 C3 H3 128(7) 7_544 . ?
C2 C4 C3 120.2(8) . 7_544 ?
C2 C4 H4 119.9 . . ?
C3 C4 H4 119.9 7_544 . ?
N1 C5 H5A 110.0 . . ?
N1 C5 H5B 110.0 . . ?
N1 C5 C7 108.6(12) . . ?
H5A C5 H5B 108.3 . . ?
C7 C5 H5A 110.0 . . ?
C7 C5 H5B 110.0 . . ?
N1 C6 H6A 109.9 . . ?
N1 C6 H6B 109.9 . . ?
N1 C6 C8 109.0(14) . . ?
H6A C6 H6B 108.3 . . ?
C8 C6 H6A 109.9 . . ?
C8 C6 H6B 109.9 . . ?
N2 C7 C5 111.8(13) . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C5 C7 H7A 109.3 . . ?
C5 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N2 C8 C6 111.9(15) . . ?
N2 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
C6 C8 H8A 109.2 . . ?
C6 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
O3 C9 N3 121(5) . . ?
O3 C9 H9 119.6 . . ?
N3 C9 H9 119.6 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 -1.6(12) . . . . ?
Zn1 O1 C1 C2 176.0(5) . . . . ?
Zn1 N1 C5 C7 179.9(15) . . . . ?
Zn1 N1 C6 C8 -176.3(17) . . . . ?
Zn2 O2 C1 O1 27.8(12) . . . . ?
Zn2 O2 C1 C2 -149.8(6) . . . . ?
Zn2 N2 C7 C5 179.9(15) 13_655 . . . ?
Zn2 N2 C8 C6 -176.2(17) 13_655 . . . ?
O1 C1 C2 C3 11.8(13) . . . . ?
O1 C1 C2 C4 -162.1(8) . . . . ?
O2 C1 C2 C3 -170.4(9) . . . . ?
O2 C1 C2 C4 15.8(12) . . . . ?
N1 C5 C7 N2 0(3) . . . . ?
N1 C6 C8 N2 -7(3) . . . . ?
C1 C2 C3 Br1 30.8(15) . . . . ?
C1 C2 C3 C4 -172.3(9) . . . 7_544 ?
C1 C2 C4 C3 172.0(9) . . . 7_544 ?
C3 C2 C4 C3 -2.0(13) . . . 7_544 ?
C4 C2 C3 Br1 -155.4(9) . . . . ?
C4 C2 C3 C4 1.5(15) . . . 7_544 ?
C5 N1 C5 C7 -0.1(15) 3 . . . ?
C5 N1 C5 C7 -71.8(16) 2 . . . ?
C5 N1 C5 C7 71.5(16) 4 . . . ?
C5 N1 C6 C8 55(2) 4 . . . ?
C5 N1 C6 C8 86(2) . . . . ?
C5 N1 C6 C8 -79(2) 2 . . . ?
C5 N1 C6 C8 -47(2) 3 . . . ?
C6 N1 C5 C7 82(2) 4 . . . ?
C6 N1 C5 C7 -82(2) . . . . ?
C6 N1 C5 C7 51(2) 3 . . . ?
C6 N1 C5 C7 -51(2) 2 . . . ?
C6 N1 C6 C8 75.1(18) 4 . . . ?
C6 N1 C6 C8 -67.6(18) 2 . . . ?
C6 N1 C6 C8 3.7(17) 3 . . . ?
C7 N2 C7 C5 70.1(17) 2 . . . ?
C7 N2 C7 C5 -70.3(17) 4 . . . ?
C7 N2 C7 C5 -0.1(15) 3 . . . ?
C7 N2 C8 C6 55(2) 3 . . . ?
C7 N2 C8 C6 87(2) 2 . . . ?
C7 N2 C8 C6 -42(3) 4 . . . ?
C7 N2 C8 C6 -77(2) . . . . ?
C8 N2 C7 C5 -52(2) 3 . . . ?
C8 N2 C7 C5 -82(2) 4 . . . ?
C8 N2 C7 C5 46(2) 2 . . . ?
C8 N2 C7 C5 80(2) . . . . ?
C8 N2 C8 C6 3.8(17) 3 . . . ?
C8 N2 C8 C6 -66.1(19) 4 . . . ?
C8 N2 C8 C6 73.7(18) 2 . . . ?
C10 N3 C9 O3 -12(8) . . . . ?
C11 N3 C9 O3 -177(4) . . . . ?

_iucr_refine_instructions_details 
;
TITL 50:50 bdc/br-bdc
CELL 0.71073 14.988 14.988 19.24 90 90 90
ZERR 4 0.0004 0.0004 0.0005 0 0 0
LATT 1
SYMM 0.5-Y,+X,+Z
SYMM 0.5-X,0.5-Y,+Z
SYMM +Y,0.5-X,+Z
SYMM 0.5+X,-Y,0.5-Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+Y,0.5+X,0.5-Z
SYMM -Y,-X,0.5-Z
SFAC C H O N Br Zn
UNIT 100 104 36 12 4 8
EQIV $1 +Y,0.5-X,+Z
EQIV $2 0.5-Y,+X,+Z
EQIV $3 +Y,+X,-0.5+Z
EQIV $4 0.5-X,+Y,-0.5+Z
DFIX 2.77 0.005 O3 C10
DFIX 1.22 0.005 O3 C9
DFIX 1.48 0.005 C10 N3 C11 N3
DFIX 0.95 0.005 H3 C3
DFIX 1.54 0.005 C6 C8 C5 C7
SADI N1 C5 N1 C6 N2 C7 N2 C8
ISOR 0.007 0.014 C9 C10 C11 O3 N3 N1 C5 C6 C7 C8
 
L.S. 16
PLAN  4
SIZE 0.25 0.18 0.13
TEMP -123
FREE C7 C7_$1
FREE C7 C7_$2
FREE C7 C8
FREE C7 C8_$2
FREE C6 C6_$1
FREE C6 C6_$2
FREE C5 C5_$1
FREE C5 C5_$2
FREE C5 C6
FREE C5 C6_$1
FREE C5 C8_$3
FREE C5 C8_$4
FREE C8 C8_$1
FREE C8 C8_$2
GRID
BOND $H
CONF
MORE -1
fmap 2
acta
MERG 2
SHEL 5.8 0.84
OMIT 0 180
OMIT 1 2 3
OMIT 0 0 4
OMIT 4 4 0
REM <olex2.extras>
REM <HklSrc "%.\\h10adb23.HKL">
REM </olex2.extras>
 
WGHT    0.119900   39.948601
FVAR       0.46921
PART 3
BR1   5    0.523625    0.129623   -0.404608    10.25000    0.13788    0.24310 =
         0.07116    0.08823    0.05740    0.13468
PART 0
ZN1   6    0.250000    0.250000   -0.339790    10.25000    0.03504    0.03504 =
         0.02030    0.00000    0.00000    0.00000
ZN2   6    0.250000    0.250000   -0.186365    10.25000    0.03389    0.03389 =
         0.02283    0.00000    0.00000    0.00000
O1    3    0.362856    0.177729   -0.319514    11.00000    0.05166    0.05705 =
         0.02229   -0.00116   -0.00743    0.01066
O2    3    0.378493    0.213336   -0.207244    11.00000    0.04311    0.05125 =
         0.04012   -0.00669   -0.00291    0.00653
 
PART 2
O3    3    0.514060    0.123797   -0.512481    10.25000    0.08418    0.09293 =
         0.10421   -0.00572    0.00903    0.01546
 
PART 0
N1    4    0.250000    0.250000   -0.446984    10.25000    0.03218    0.03218 =
         0.01043    0.00000    0.00000    0.00000
N2    4    0.250000    0.250000   -0.581350    10.25000    0.03006    0.03006 =
         0.05123    0.00000    0.00000    0.00000
 
PART 2
N3    4    0.613095    0.109717   -0.596094    10.25000    0.04909    0.05412 =
         0.06352   -0.00161   -0.00144    0.00317
 
PART 0
C1    1    0.401204    0.173222   -0.261818    11.00000    0.04150    0.03994 =
         0.03923    0.00033    0.00569    0.00181
C2    1    0.480111    0.111061   -0.256899    11.00000    0.03951    0.04520 =
         0.03306   -0.00169   -0.00175    0.00469
C3    1    0.518713    0.073965   -0.313808    11.00000    0.08325    0.07968 =
         0.02144    0.00807   -0.00630    0.03611
C4    1    0.508291    0.084875   -0.192752    11.00000    0.06827    0.07241 =
         0.02322   -0.00595    0.00036    0.02677
AFIX  43
H4    2    0.483405    0.111490   -0.152349    11.00000   -1.20000
AFIX   0
PART 1
C5    1    0.302946    0.170711   -0.473100    10.37500    0.04653    0.04032 =
         0.02510   -0.00045    0.00277    0.00860
AFIX  23
H5A   2    0.276088    0.114621   -0.455758    10.37500   -1.20000
H5B   2    0.365119    0.174168   -0.455935    10.37500   -1.20000
AFIX   0
PART 0
PART 2
C6    1    0.341820    0.231710   -0.473152    10.37500    0.03930    0.05747 =
         0.04396   -0.00155   -0.00004    0.00574
AFIX  23
H6A   2    0.360985    0.171337   -0.458563    10.37500   -1.20000
H6B   2    0.384156    0.275674   -0.453479    10.37500   -1.20000
AFIX   0
PART 0
PART 1
C7    1    0.302040    0.171672   -0.553099    10.37500    0.04854    0.04633 =
         0.04654   -0.00269   -0.00328    0.01021
AFIX  23
H7A   2    0.364146    0.174581   -0.570473    10.37500   -1.20000
H7B   2    0.275117    0.115538   -0.570292    10.37500   -1.20000
AFIX   0
PART 0
PART 2
C8    1    0.341790    0.238129   -0.553003    10.37500    0.05111    0.06541 =
         0.05175    0.00352   -0.00101    0.00567
AFIX  23
H8A   2    0.379350    0.289174   -0.567507    10.37500   -1.20000
H8B   2    0.368267    0.183137   -0.572677    10.37500   -1.20000
AFIX   0
 
C9    1    0.576364    0.082854   -0.538091    10.25000    0.08721    0.08822 =
         0.08895   -0.00236    0.00014   -0.00137
AFIX  43
H9    2    0.598405    0.030893   -0.515624    10.25000   -1.20000
AFIX   0
C10   1    0.573451    0.178336   -0.641962    10.25000    0.06065    0.06694 =
         0.07479    0.00217   -0.00178    0.01171
AFIX 137
H10A  2    0.510354    0.164523   -0.649877    10.25000   -1.50000
H10B  2    0.605122    0.178909   -0.686522    10.25000   -1.50000
H10C  2    0.578622    0.237021   -0.619866    10.25000   -1.50000
AFIX   0
C11   1    0.685885    0.061271   -0.631824    10.25000    0.04830    0.04334 =
         0.06219   -0.00652    0.00990    0.01456
AFIX 137
H11A  2    0.742974    0.075731   -0.609694    10.25000   -1.50000
H11B  2    0.687696    0.079105   -0.680808    10.25000   -1.50000
H11C  2    0.675188   -0.003103   -0.628632    10.25000   -1.50000
AFIX   0
PART 0
PART 1
H3    2    0.493018    0.096616   -0.355367    10.75000   -1.20000
HKLF 4
 
REM  50:50 bdc/br-bdc
REM R1 =  0.0917 for    1380 Fo > 4sig(Fo)  and  0.1212 for all    1901 data
REM    162 parameters refined using     73 restraints
 
END  
     
WGHT      0.1199     39.9309 

REM Highest difference peak  1.016,  deepest hole -0.778,  1-sigma level  0.152
Q1    1   0.2500  0.2500 -0.2934  10.25000  0.05    1.02
Q2    1   0.7500  0.2500 -0.7500  10.25000  0.05    0.98
Q3    1   0.5046  0.1130 -0.4095  11.00000  0.05    0.95
Q4    1   0.5557  0.1821 -0.3739  11.00000  0.05    0.88

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0917 for 1380 Fo > 4sig(Fo) and 0.1212 for all 88823 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 1.02, deepest hole -0.78
  REM Mean Shift 0, Max Shift 0.000.
  
  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.1212
  REM R1_gt = 0.0917
  REM wR_ref = 0.2795
  REM GOOF = 1.160
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 88823
  REM Reflections_gt = 1380
  REM Parameters = n/a
  REM Hole = -0.78
  REM Peak = 1.02
  REM Flack = n/a
  
  
;
_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_k11mfm3
_database_code_depnum_ccdc_archive 'CCDC 1401469'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
_audit_creation_date             2015-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C88 H75.2 Br4.8 N8 O32 Zn8), C3 H7 N O'
_chemical_formula_sum            'C25 H25.80 Br1.20 N3 O9 Zn2'
_chemical_formula_weight         738.92
_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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   14.9760(4)
_cell_length_b                   14.9760(4)
_cell_length_c                   19.2380(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4314.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    52268
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    2.260
_exptl_absorpt_correction_T_max  0.422
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1483
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20056
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.707
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1588
_reflns_number_total             1904
_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       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_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         1.343
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         1904
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0967
_refine_ls_restrained_S_all      1.114
_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)+(0.1050P)²+47.0818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2472
_refine_ls_wR_factor_ref         0.2558
_refine_special_details          
;
Asymmetric unit =  2 x Zn with 1/4 occupancy, 1/2 of a ligand, 
1/4 of a dabco and a DMF guest molecule with 1/4 occupancy (i.e. 25%).

Atoms Zn1, Zn2 N1 and  N2 are located on a special positions in 
the space group -- namely a 4-fold rotation axis. This means that 
the dabco carbons are disordered by symmetry. They have been modeled 
as C5-8 -- each with 37.5% occupancy.

The bromine on the ligand half has 30% occupancy. Hence, 
per phenyl ring of the ligand, the bromine is disordered 
of 2 positions (related by an inversion centre). 

There is some disorder in the solvent region  - which 
could not be modeled. Hence some distance restraints were 
employed to assist convergence. ADP restraints were also 
applied to partial occupancy light atoms. 

There are solvent accessible voids in this structure. However,
the residual electron density did not warrant an attempt
at modelling same, or merit treatment with PLATON SQUEEZE.
Any solvent present is likely to be very diffuse.
;

_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
Br1 Br 0.5276(5) 0.1347(6) -0.4029(3) 0.177(4) Uani 0.3 1 d . . . A 3
Zn1 Zn 0.2500 0.2500 -0.34050(8) 0.0245(5) Uani 1 4 d S T P C .
Zn2 Zn 0.2500 0.2500 -0.18699(8) 0.0245(5) Uani 1 4 d S T P . .
O1 O 0.3628(4) 0.1775(4) -0.3203(2) 0.0334(13) Uani 1 1 d . . . . .
O2 O 0.3791(4) 0.2138(4) -0.2087(3) 0.0337(13) Uani 1 1 d . . . . .
O3 O 0.518(3) 0.125(3) -0.5094(17) 0.142(18) Uani 0.25 1 d D U . B 2
N1 N 0.2500 0.2500 -0.4473(5) 0.021(2) Uani 1 4 d DS TU P . .
N2 N 0.2500 0.2500 -0.5814(6) 0.029(3) Uani 1 4 d DS T P . .
N3 N 0.6127(18) 0.1099(19) -0.5959(12) 0.057(8) Uani 0.25 1 d D U . B 2
C1 C 0.4008(5) 0.1733(5) -0.2627(4) 0.0295(17) Uani 1 1 d . . . . .
C2 C 0.4807(5) 0.1113(5) -0.2568(4) 0.0294(16) Uani 1 1 d . . . . .
C3 C 0.5197(7) 0.0739(7) -0.3136(4) 0.053(3) Uani 1 1 d D . . . .
C4 C 0.5091(7) 0.0840(7) -0.1931(4) 0.050(3) Uani 1 1 d . . . . .
H4 H 0.4837 0.1099 -0.1526 0.060 Uiso 1 1 calc R . . . .
C5 C 0.3022(15) 0.1726(12) -0.4736(7) 0.034(5) Uani 0.375 1 d D U . C 1
H5A H 0.2757 0.1163 -0.4563 0.041 Uiso 0.375 1 calc R . . C 1
H5B H 0.3644 0.1763 -0.4564 0.041 Uiso 0.375 1 calc R . . C 1
C6 C 0.3404(11) 0.2304(18) -0.4737(8) 0.041(5) Uani 0.375 1 d D U . C 2
H6A H 0.3592 0.1702 -0.4581 0.049 Uiso 0.375 1 calc R . . C 2
H6B H 0.3833 0.2745 -0.4551 0.049 Uiso 0.375 1 calc R . . C 2
C7 C 0.3018(16) 0.1728(13) -0.5536(7) 0.039(5) Uani 0.375 1 d D U . C 1
H7A H 0.3640 0.1760 -0.5709 0.047 Uiso 0.375 1 calc R . . C 1
H7B H 0.2751 0.1165 -0.5707 0.047 Uiso 0.375 1 calc R . . C 1
C8 C 0.3401(12) 0.234(2) -0.5536(8) 0.047(6) Uani 0.375 1 d D U . C 2
H8A H 0.3804 0.2827 -0.5693 0.057 Uiso 0.375 1 calc R . . C 2
H8B H 0.3634 0.1772 -0.5723 0.057 Uiso 0.375 1 calc R . . C 2
C9 C 0.581(3) 0.086(3) -0.5369(15) 0.094(16) Uani 0.25 1 d D U . B 2
H9 H 0.6072 0.0373 -0.5135 0.112 Uiso 0.25 1 calc R . . B 2
C10 C 0.570(3) 0.177(3) -0.6414(17) 0.090(16) Uani 0.25 1 d D U . B 2
H10A H 0.5146 0.1526 -0.6605 0.135 Uiso 0.25 1 calc GR . . B 2
H10B H 0.6107 0.1924 -0.6795 0.135 Uiso 0.25 1 calc GR . . B 2
H10C H 0.5566 0.2309 -0.6143 0.135 Uiso 0.25 1 calc GR . . B 2
C11 C 0.684(2) 0.060(2) -0.6320(17) 0.051(9) Uani 0.25 1 d D U . B 2
H11A H 0.7421 0.0748 -0.6115 0.076 Uiso 0.25 1 calc GR . . B 2
H11B H 0.6843 0.0756 -0.6814 0.076 Uiso 0.25 1 calc GR . . B 2
H11C H 0.6734 -0.0046 -0.6270 0.076 Uiso 0.25 1 calc GR . . B 2
H1 H 0.493(6) 0.099(6) -0.354(4) 0.061 Uiso 0.7 1 d DR . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.154(5) 0.296(9) 0.081(3) 0.125(5) 0.077(3) 0.173(6)
Zn1 0.0296(6) 0.0296(6) 0.0143(8) 0.000 0.000 0.000
Zn2 0.0291(6) 0.0291(6) 0.0154(8) 0.000 0.000 0.000
O1 0.038(3) 0.044(3) 0.018(2) 0.001(2) -0.004(2) 0.010(3)
O2 0.032(3) 0.042(3) 0.027(3) -0.005(2) -0.001(2) 0.007(2)
O3 0.14(2) 0.15(2) 0.14(2) -0.003(14) 0.001(14) 0.003(14)
N1 0.025(3) 0.025(3) 0.015(4) 0.000 0.000 0.000
N2 0.029(4) 0.029(4) 0.028(6) 0.000 0.000 0.000
N3 0.052(10) 0.053(10) 0.066(10) -0.004(7) -0.004(7) -0.001(7)
C1 0.030(4) 0.029(4) 0.029(4) -0.004(3) 0.004(3) 0.001(3)
C2 0.033(4) 0.035(4) 0.019(3) 0.000(3) 0.001(3) 0.001(3)
C3 0.072(7) 0.071(7) 0.017(4) 0.012(4) 0.000(4) 0.036(6)
C4 0.069(6) 0.065(6) 0.016(4) -0.010(4) -0.002(4) 0.030(5)
C5 0.044(7) 0.032(7) 0.026(7) 0.000(6) -0.002(6) 0.010(6)
C6 0.036(7) 0.055(8) 0.032(7) 0.002(6) 0.000(6) 0.000(6)
C7 0.045(8) 0.038(7) 0.034(7) -0.001(6) -0.004(6) 0.011(6)
C8 0.041(8) 0.059(8) 0.043(8) 0.002(6) -0.002(6) 0.005(6)
C9 0.092(17) 0.093(17) 0.095(17) -0.004(7) 0.001(7) -0.001(7)
C10 0.083(19) 0.09(2) 0.10(2) 0.005(13) -0.001(13) 0.000(13)
C11 0.046(14) 0.040(13) 0.066(14) -0.003(11) 0.006(12) 0.002(11)

_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
Br1 C3 1.948(9) . ?
Br1 H1 1.20(7) . ?
Zn1 Zn2 2.953(2) . ?
Zn1 O1 2.045(5) . ?
Zn1 O1 2.045(5) 2 ?
Zn1 O1 2.045(5) 3 ?
Zn1 O1 2.045(5) 4 ?
Zn1 N1 2.054(11) . ?
Zn2 O2 2.051(5) 4 ?
Zn2 O2 2.051(5) 3 ?
Zn2 O2 2.051(5) . ?
Zn2 O2 2.051(5) 2 ?
Zn2 N2 2.031(12) 13_656 ?
O1 C1 1.247(9) . ?
O2 C1 1.247(9) . ?
O3 C9 1.221(5) . ?
N1 C5 1.488(14) 3 ?
N1 C5 1.488(14) . ?
N1 C5 1.488(14) 2 ?
N1 C5 1.488(14) 4 ?
N1 C6 1.475(15) 3 ?
N1 C6 1.475(15) . ?
N1 C6 1.475(15) 4 ?
N1 C6 1.475(15) 2 ?
N2 Zn2 2.031(12) 13_655 ?
N2 C7 1.491(15) 4 ?
N2 C7 1.491(14) . ?
N2 C7 1.491(14) 2 ?
N2 C7 1.491(14) 3 ?
N2 C8 1.471(15) 4 ?
N2 C8 1.471(15) . ?
N2 C8 1.471(15) 2 ?
N2 C8 1.471(15) 3 ?
N3 C9 1.279(12) . ?
N3 C10 1.480(5) . ?
N3 C11 1.481(5) . ?
C1 C2 1.519(11) . ?
C2 C3 1.360(11) . ?
C2 C4 1.359(11) . ?
C3 C4 1.374(13) 7_544 ?
C3 H1 0.950(5) . ?
C4 C3 1.374(13) 7_544 ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.539(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C8 1.539(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
C3 Br1 H1 22(3) . . ?
O1 Zn1 Zn2 79.05(14) 4 . ?
O1 Zn1 Zn2 79.05(14) . . ?
O1 Zn1 Zn2 79.05(14) 2 . ?
O1 Zn1 Zn2 79.05(14) 3 . ?
O1 Zn1 O1 87.93(5) 4 . ?
O1 Zn1 O1 158.1(3) 2 4 ?
O1 Zn1 O1 87.93(5) 2 3 ?
O1 Zn1 O1 158.1(3) 3 . ?
O1 Zn1 O1 87.93(5) 4 3 ?
O1 Zn1 O1 87.93(5) 2 . ?
O1 Zn1 N1 100.95(14) 4 . ?
O1 Zn1 N1 100.95(14) 3 . ?
O1 Zn1 N1 100.95(14) 2 . ?
O1 Zn1 N1 100.95(14) . . ?
N1 Zn1 Zn2 180.0 . . ?
O2 Zn2 Zn1 78.27(15) 2 . ?
O2 Zn2 Zn1 78.27(15) 3 . ?
O2 Zn2 Zn1 78.27(15) 4 . ?
O2 Zn2 Zn1 78.27(15) . . ?
O2 Zn2 O2 87.63(6) 2 3 ?
O2 Zn2 O2 87.63(6) 4 . ?
O2 Zn2 O2 87.63(6) 4 3 ?
O2 Zn2 O2 87.63(6) 2 . ?
O2 Zn2 O2 156.5(3) 3 . ?
O2 Zn2 O2 156.5(3) 4 2 ?
N2 Zn2 Zn1 180.0 13_656 . ?
N2 Zn2 O2 101.73(15) 13_656 3 ?
N2 Zn2 O2 101.73(15) 13_656 . ?
N2 Zn2 O2 101.73(15) 13_656 4 ?
N2 Zn2 O2 101.73(15) 13_656 2 ?
C1 O1 Zn1 124.9(5) . . ?
C1 O2 Zn2 122.9(5) . . ?
C5 N1 Zn1 109.9(7) 3 . ?
C5 N1 Zn1 109.9(7) 4 . ?
C5 N1 Zn1 109.9(7) . . ?
C5 N1 Zn1 109.9(7) 2 . ?
C5 N1 C5 140.1(14) . 3 ?
C5 N1 C5 83.3(4) 2 . ?
C5 N1 C5 140.1(14) 4 2 ?
C5 N1 C5 83.3(4) 4 3 ?
C5 N1 C5 83.3(4) 2 3 ?
C5 N1 C5 83.3(4) 4 . ?
C6 N1 Zn1 110.2(8) 3 . ?
C6 N1 Zn1 110.2(8) . . ?
C6 N1 Zn1 110.2(8) 4 . ?
C6 N1 Zn1 110.2(8) 2 . ?
C6 N1 C6 83.2(5) 3 4 ?
C6 N1 C6 83.2(5) 4 . ?
C6 N1 C6 139.7(15) 4 2 ?
C6 N1 C6 139.7(15) 3 . ?
C6 N1 C6 83.2(5) 3 2 ?
C6 N1 C6 83.2(5) 2 . ?
C7 N2 Zn2 111.0(7) 4 13_655 ?
C7 N2 Zn2 111.0(7) 2 13_655 ?
C7 N2 Zn2 111.0(7) 3 13_655 ?
C7 N2 Zn2 111.0(7) . 13_655 ?
C7 N2 C7 82.6(5) 4 . ?
C7 N2 C7 138.0(15) 2 4 ?
C7 N2 C7 82.6(5) 2 . ?
C7 N2 C7 82.6(5) 2 3 ?
C7 N2 C7 138.0(15) . 3 ?
C7 N2 C7 82.6(5) 4 3 ?
C8 N2 Zn2 111.3(8) 2 13_655 ?
C8 N2 Zn2 111.3(8) 4 13_655 ?
C8 N2 Zn2 111.3(8) . 13_655 ?
C8 N2 Zn2 111.3(8) 3 13_655 ?
C8 N2 C8 82.4(5) 2 3 ?
C8 N2 C8 82.4(5) 4 3 ?
C8 N2 C8 137.4(16) 2 4 ?
C8 N2 C8 82.4(5) . 4 ?
C8 N2 C8 82.4(5) 2 . ?
C8 N2 C8 137.4(16) . 3 ?
C9 N3 C10 123.4(8) . . ?
C9 N3 C11 123.1(8) . . ?
C10 N3 C11 112.3(6) . . ?
O1 C1 O2 126.7(7) . . ?
O1 C1 C2 117.2(6) . . ?
O2 C1 C2 116.1(6) . . ?
C3 C2 C1 121.9(7) . . ?
C4 C2 C1 119.9(7) . . ?
C4 C2 C3 117.8(7) . . ?
Br1 C3 H1 28(5) . . ?
C2 C3 Br1 122.9(7) . . ?
C2 C3 C4 121.1(7) . 7_544 ?
C2 C3 H1 109(8) . . ?
C4 C3 Br1 111.7(6) 7_544 . ?
C4 C3 H1 130(8) 7_544 . ?
C2 C4 C3 121.1(8) . 7_544 ?
C2 C4 H4 119.4 . . ?
C3 C4 H4 119.4 7_544 . ?
N1 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
N1 C5 C7 109.7(12) . . ?
H5A C5 H5B 108.2 . . ?
C7 C5 H5A 109.7 . . ?
C7 C5 H5B 109.7 . . ?
N1 C6 H6A 109.8 . . ?
N1 C6 H6B 109.8 . . ?
N1 C6 C8 109.6(13) . . ?
H6A C6 H6B 108.2 . . ?
C8 C6 H6A 109.8 . . ?
C8 C6 H6B 109.8 . . ?
N2 C7 C5 111.3(13) . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C5 C7 H7A 109.4 . . ?
C5 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N2 C8 C6 111.8(14) . . ?
N2 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C6 C8 H8A 109.3 . . ?
C6 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
O3 C9 N3 122.9(7) . . ?
O3 C9 H9 118.5 . . ?
N3 C9 H9 118.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 -2.4(12) . . . . ?
Zn1 O1 C1 C2 176.3(5) . . . . ?
Zn1 N1 C5 C7 179.9(15) . . . . ?
Zn1 N1 C6 C8 -177.8(16) . . . . ?
Zn2 O2 C1 O1 29.2(11) . . . . ?
Zn2 O2 C1 C2 -149.5(5) . . . . ?
Zn2 N2 C7 C5 179.9(15) 13_655 . . . ?
Zn2 N2 C8 C6 -177.7(17) 13_655 . . . ?
O1 C1 C2 C3 11.5(12) . . . . ?
O1 C1 C2 C4 -161.3(8) . . . . ?
O2 C1 C2 C3 -169.7(8) . . . . ?
O2 C1 C2 C4 17.5(12) . . . . ?
N1 C5 C7 N2 0(3) . . . . ?
N1 C6 C8 N2 -4(3) . . . . ?
C1 C2 C3 Br1 33.9(13) . . . . ?
C1 C2 C3 C4 -171.3(9) . . . 7_544 ?
C1 C2 C4 C3 172.0(9) . . . 7_544 ?
C3 C2 C4 C3 -1.1(13) . . . 7_544 ?
C4 C2 C3 Br1 -153.1(8) . . . . ?
C4 C2 C3 C4 1.6(13) . . . 7_544 ?
C5 N1 C5 C7 -0.1(15) 3 . . . ?
C5 N1 C5 C7 -71.3(16) 2 . . . ?
C5 N1 C5 C7 71.0(16) 4 . . . ?
C5 N1 C6 C8 54(2) 4 . . . ?
C5 N1 C6 C8 -47(2) 3 . . . ?
C5 N1 C6 C8 -80(2) 2 . . . ?
C5 N1 C6 C8 85(2) . . . . ?
C6 N1 C5 C7 49(2) 3 . . . ?
C6 N1 C5 C7 81(2) 4 . . . ?
C6 N1 C5 C7 -51(2) 2 . . . ?
C6 N1 C5 C7 -82(2) . . . . ?
C6 N1 C6 C8 2.2(16) 3 . . . ?
C6 N1 C6 C8 73.2(17) 4 . . . ?
C6 N1 C6 C8 -68.8(18) 2 . . . ?
C7 N2 C7 C5 70.1(16) 2 . . . ?
C7 N2 C7 C5 -70.4(16) 4 . . . ?
C7 N2 C7 C5 -0.1(15) 3 . . . ?
C7 N2 C8 C6 52(2) 3 . . . ?
C7 N2 C8 C6 -79(2) . . . . ?
C7 N2 C8 C6 -46(2) 4 . . . ?
C7 N2 C8 C6 84(2) 2 . . . ?
C8 N2 C7 C5 48(2) 2 . . . ?
C8 N2 C7 C5 -81(2) 4 . . . ?
C8 N2 C7 C5 -50(2) 3 . . . ?
C8 N2 C7 C5 81(2) . . . . ?
C8 N2 C8 C6 2.3(17) 3 . . . ?
C8 N2 C8 C6 -67.8(19) 4 . . . ?
C8 N2 C8 C6 72.3(18) 2 . . . ?
C10 N3 C9 O3 -8(9) . . . . ?
C11 N3 C9 O3 -175(5) . . . . ?

_iucr_refine_instructions_details 
;
TITL Compound X
REM Formula based on 0.6xBr-bdc, 0.4xbdc, 1xZn, 0.5xdabco, 0.5xDMF
CELL 0.71073 14.976 14.976 19.238 90 90 90
ZERR 4 0.0004 0.0004 0.0006 0 0 0
LATT 1
SYMM 0.5-Y,+X,+Z
SYMM 0.5-X,0.5-Y,+Z
SYMM +Y,0.5-X,+Z
SYMM 0.5+X,-Y,0.5-Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+Y,0.5+X,0.5-Z
SYMM -Y,-X,0.5-Z
SFAC C H O N Br Zn
UNIT 100 103.2 36 12 4.8 8
EQIV $1 +Y,0.5-X,+Z
EQIV $2 0.5-Y,+X,+Z
EQIV $3 +Y,+X,-0.5+Z
EQIV $4 0.5-X,+Y,-0.5+Z
EQIV $5 0.5+Y,-0.5+X,-0.5-Z
DFIX 2.77 0.005 O3 C10
DFIX 1.22 0.005 O3 C9
DFIX 1.48 0.005 C10 N3 C11 N3
DFIX 0.95 0.005 H1 C3
DFIX 1.54 0.005 C6 C8 C5 C7
DFIX 2.77 0.005 O3 C10
DFIX 2.46 0.005 C10 C11
DFIX 2.43 0.005 C11 C9 C10 C9
SADI N1 C5 N1 C6 N2 C7 N2 C8
FLAT C2 C3 C4_$5 H1
ISOR 0.007 0.014 C9 C10 C11 O3 N3 N1 C5 C6 C7 C8
 
L.S. 16
PLAN  4
SIZE 0.25 0.18 0.13
TEMP -123
FREE C7 C7_$1
FREE C7 C7_$2
FREE C7 C8
FREE C7 C8_$2
FREE C8 C8_$1
FREE C8 C8_$2
FREE C5 C5_$1
FREE C5 C5_$2
FREE C5 C6
FREE C5 C6_$1
FREE C5 C8_$3
FREE C5 C8_$4
FREE C6 C6_$1
FREE C6 C6_$2
GRID
BOND $H
CONF
MORE -1
fmap 2
acta
MERG 2
SHEL 5.8 0.84
OMIT 0 180
REM <olex2.extras>
REM <HklSrc "%.\\k11mfm3.HKL">
REM </olex2.extras>
 
WGHT    0.105000   47.081802
FVAR       0.35379
PART 3
BR1   5    0.527589    0.134683   -0.402887    10.30000    0.15407    0.29551 =
         0.08092    0.12527    0.07735    0.17296
PART 0
ZN1   6    0.250000    0.250000   -0.340504    10.25000    0.02958    0.02958 =
         0.01432    0.00000    0.00000    0.00000
ZN2   6    0.250000    0.250000   -0.186988    10.25000    0.02912    0.02912 =
         0.01535    0.00000    0.00000    0.00000
O1    3    0.362787    0.177521   -0.320312    11.00000    0.03764    0.04428 =
         0.01814    0.00055   -0.00375    0.01006
O2    3    0.379135    0.213843   -0.208669    11.00000    0.03167    0.04249 =
         0.02693   -0.00488   -0.00088    0.00664
 
PART 2
O3    3    0.518086    0.124651   -0.509403    10.25000    0.13937    0.14616 =
         0.14138   -0.00341    0.00089    0.00272
 
PART 0
N1    4    0.250000    0.250000   -0.447258    10.25000    0.02462    0.02462 =
         0.01466    0.00000    0.00000    0.00000
N2    4    0.250000    0.250000   -0.581402    10.25000    0.02926    0.02926 =
         0.02803    0.00000    0.00000    0.00000
 
PART 2
N3    4    0.612689    0.109860   -0.595857    10.25000    0.05179    0.05307 =
         0.06634   -0.00388   -0.00391   -0.00080
 
PART 0
C1    1    0.400792    0.173311   -0.262744    11.00000    0.03029    0.02921 =
         0.02897   -0.00427    0.00427    0.00127
C2    1    0.480691    0.111286   -0.256770    11.00000    0.03337    0.03544 =
         0.01938   -0.00020    0.00137    0.00125
C3    1    0.519660    0.073897   -0.313605    11.00000    0.07177    0.07118 =
         0.01749    0.01174    0.00008    0.03618
C4    1    0.509100    0.084010   -0.193117    11.00000    0.06924    0.06501 =
         0.01638   -0.00963   -0.00227    0.03015
AFIX  43
H4    2    0.483715    0.109884   -0.152591    11.00000   -1.20000
AFIX   0
PART 1
C5    1    0.302232    0.172578   -0.473616    10.37500    0.04442    0.03214 =
         0.02635   -0.00031   -0.00156    0.00968
AFIX  23
H5A   2    0.275700    0.116285   -0.456259    10.37500   -1.20000
H5B   2    0.364439    0.176255   -0.456442    10.37500   -1.20000
AFIX   0
PART 0
PART 2
C6    1    0.340377    0.230352   -0.473684    10.37500    0.03628    0.05531 =
         0.03165    0.00190    0.00030    0.00010
AFIX  23
H6A   2    0.359212    0.170248   -0.458062    10.37500   -1.20000
H6B   2    0.383333    0.274539   -0.455061    10.37500   -1.20000
AFIX   0
PART 0
PART 1
C7    1    0.301783    0.172837   -0.553613    10.37500    0.04511    0.03794 =
         0.03392   -0.00115   -0.00394    0.01109
AFIX  23
H7A   2    0.363971    0.176007   -0.570892    10.37500   -1.20000
H7B   2    0.275104    0.116480   -0.570707    10.37500   -1.20000
AFIX   0
PART 0
PART 2
C8    1    0.340138    0.234202   -0.553612    10.37500    0.04104    0.05877 =
         0.04257    0.00154   -0.00201    0.00548
AFIX  23
H8A   2    0.380351    0.282669   -0.569254    10.37500   -1.20000
H8B   2    0.363412    0.177177   -0.572303    10.37500   -1.20000
AFIX   0
 
C9    1    0.580856    0.086495   -0.536896    10.25000    0.09200    0.09324 =
         0.09545   -0.00373    0.00072   -0.00057
AFIX  43
H9    2    0.607233    0.037274   -0.513471    10.25000   -1.20000
AFIX   0
C10   1    0.570046    0.177124   -0.641380    10.25000    0.08253    0.08943 =
         0.09890    0.00476   -0.00072    0.00049
AFIX 137
H10A  2    0.514568    0.152625   -0.660514    10.25000   -1.50000
H10B  2    0.610712    0.192399   -0.679478    10.25000   -1.50000
H10C  2    0.556616    0.230897   -0.614298    10.25000   -1.50000
AFIX   0
C11   1    0.684145    0.059663   -0.632002    10.25000    0.04635    0.03993 =
         0.06552   -0.00322    0.00625    0.00240
AFIX 137
H11A  2    0.742091    0.074763   -0.611458    10.25000   -1.50000
H11B  2    0.684272    0.075577   -0.681413    10.25000   -1.50000
H11C  2    0.673351   -0.004564   -0.627049    10.25000   -1.50000
AFIX   0
PART 0
H1    2    0.493278    0.098676   -0.354134    10.70000   -1.20000
HKLF 4
 
REM  Compound X
REM R1 =  0.0967 for    1588 Fo > 4sig(Fo)  and  0.1109 for all    1904 data
REM    162 parameters refined using     78 restraints
 
END  
     
WGHT      0.1067     42.8832 

REM Highest difference peak  1.343,  deepest hole -1.224,  1-sigma level  0.153
Q1    1   0.2500  0.2500 -0.3003  10.25000  0.05    1.34
Q2    1   0.2500  0.2500 -0.1492  10.25000  0.05    1.34
Q3    1   0.5029  0.1128 -0.4101  11.00000  0.05    1.08
Q4    1   0.7500  0.2500 -0.7500  10.25000  0.05    1.02

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0967 for 1588 Fo > 4sig(Fo) and 0.1109 for all 24968 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 1.34, deepest hole -1.22
  REM Mean Shift 0, Max Shift 0.000.
  
  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.1109
  REM R1_gt = 0.0967
  REM wR_ref = 0.2558
  REM GOOF = 1.129
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 24968
  REM Reflections_gt = 1588
  REM Parameters = n/a
  REM Hole = -1.22
  REM Peak = 1.34
  REM Flack = n/a
  
  
;
_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_k10mfm2
_database_code_depnum_ccdc_archive 'CCDC 1401470'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
_audit_creation_date             2015-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C44 H24 Br3.2 N4 O16 Zn4)'
_chemical_formula_sum            'C22 H18.40 Br1.60 N2 O8 Zn2'
_chemical_formula_weight         697.38
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 '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      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'A m m m'
_space_group_name_Hall           '-A 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   9.6280(2)
_cell_length_b                   12.7590(2)
_cell_length_c                   17.5720(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2158.61(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    37027

_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   0.622
_shelx_estimated_absorpt_T_min   0.507
_exptl_absorpt_coefficient_mu    2.621
_exptl_absorpt_correction_T_max  0.5208
_exptl_absorpt_correction_T_min  0.4322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'

_exptl_crystal_description       block
_exptl_crystal_F_000             689
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19984
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_min         3.832




_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1303
_reflns_number_total             1399
_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       'HKL Scalepack (Otwinowski & Minor 1997)'

_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1399
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.247
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1314P)²+16.9457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.1897


_refine_special_details          
; 
Bromine disordered around the phenyl ring of the ligand, such that the 
0.4 bromine present per 1/4 zinc is disordered in a 15:05 ratio between 
C3 and C3A. Disordered hydrogens in this phenyl moiety could not be 
reliably located and hence were omitted from the refinement. 

N1, C4, C5 and Zn1 are located on special positions, which necessarily 
means that the dabco carbons are disordered over 2 sites.

ADP restraints applied to some partial occupancy atoms to assist 
convergence.

It is likely that there is a small amount of diffuse solvent present 
in the framework pores. However, analysis PLATON SQUEEZE suggested 
that this was minimal -- although said findings from PLATON are not 
optimally reliable owing to the disorder of the ligand phenyl ring 
over 2 sites coupled with the bromine disorder.  


;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.15397(7) 0.5000 0.0000 0.0226(3) Uani 1 4 d S T P A .
O1 O 0.1139(3) 0.3915(4) 0.0817(2) 0.0689(13) Uani 1 1 d . . . . .
N1 N 0.3657(6) 0.5000 0.0000 0.0250(12) Uani 1 4 d S T P . .
C1 C 0.0000 0.3674(5) 0.1082(3) 0.0401(13) Uani 1 2 d S T P . .
C2 C 0.0000 0.3047(6) 0.1809(4) 0.0531(18) Uani 1 2 d S T P B .
C3 C 0.1194(11) 0.2551(10) 0.2065(6) 0.048(2) Uani 0.5 1 d . U . . .
C4 C 0.4193(9) 0.4086(8) 0.0422(6) 0.053(2) Uani 0.5 1 d . U . A 1
H4A H 0.3849 0.3433 0.0183 0.063 Uiso 0.5 1 calc R . . A 1
H4B H 0.3849 0.4108 0.0953 0.063 Uiso 0.5 1 calc R . . A 1
C5 C 0.4189(15) 0.5000 -0.0796(8) 0.052(3) Uani 0.5 2 d S TU P A 1
H5A H 0.3844 0.5628 -0.1067 0.063 Uiso 0.25 1 calc R . . A 1
H5B H 0.3844 0.4372 -0.1067 0.063 Uiso 0.25 1 calc R . . A 1
Br1A Br 0.2820(6) 0.2147(6) 0.1403(3) 0.131(3) Uani 0.15 1 d . U . B 1
C3A C 0.1175(12) 0.3036(9) 0.2266(6) 0.050(2) Uani 0.5 1 d . U . B .
Br1B Br 0.2828(13) 0.4044(13) 0.2294(6) 0.082(4) Uani 0.05 1 d . U . B -1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0165(4) 0.0338(5) 0.0175(4) 0.000 0.000 0.000
O1 0.0307(15) 0.110(3) 0.066(2) 0.062(2) -0.0009(16) -0.0037(18)
N1 0.019(2) 0.034(3) 0.023(3) 0.000 0.000 0.000
C1 0.029(3) 0.054(3) 0.037(3) 0.024(3) 0.000 0.000
C2 0.035(3) 0.075(4) 0.049(3) 0.040(3) 0.000 0.000
C3 0.036(3) 0.062(4) 0.045(4) 0.016(4) 0.006(3) 0.006(4)
C4 0.032(3) 0.054(4) 0.072(4) 0.020(3) 0.001(3) -0.001(3)
C5 0.044(5) 0.070(5) 0.043(4) 0.000 0.002(4) 0.000
Br1A 0.100(4) 0.177(5) 0.117(4) 0.108(4) 0.076(3) 0.090(4)
C3A 0.042(4) 0.059(4) 0.050(4) 0.017(4) -0.001(3) -0.007(4)
Br1B 0.060(6) 0.127(9) 0.059(6) 0.048(6) -0.019(5) -0.049(6)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 2.9648(14) 9_565 ?
Zn1 O1 2.031(3) 12_565 ?
Zn1 O1 2.031(3) 10 ?
Zn1 O1 2.031(3) . ?
Zn1 O1 2.031(3) 3_565 ?
Zn1 N1 2.039(6) . ?
O1 C1 1.231(4) . ?
N1 C4 1.475(9) 12_565 ?
N1 C4 1.475(9) 3_565 ?
N1 C4 1.475(9) . ?
N1 C4 1.475(9) 10 ?
N1 C5 1.489(14) 3_565 ?
N1 C5 1.489(14) . ?
N1 C5 1.489(14) 10 ?
C1 O1 1.230(4) 11 ?
C1 C2 1.507(7) . ?
C2 C3 1.388(11) . ?
C2 C3 1.388(11) 11 ?
C2 C3A 1.388(12) 11 ?
C2 C3A 1.388(12) . ?
C3 C3 1.54(2) 7 ?
C3 Br1A 2.016(11) . ?
C3 C3A 1.394(12) 7 ?
C3 C3A 0.714(14) . ?
C4 C4 1.554(18) 11_655 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C5 1.56(3) 2_665 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C3A C3 1.394(12) 7 ?
C3A C3A 1.60(2) 7 ?
C3A Br1B 2.047(16) . ?

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 Zn1 79.05(10) 10 9_565 ?
O1 Zn1 Zn1 79.05(10) . 9_565 ?
O1 Zn1 Zn1 79.05(10) 12_565 9_565 ?
O1 Zn1 Zn1 79.05(10) 3_565 9_565 ?
O1 Zn1 O1 158.1(2) 10 12_565 ?
O1 Zn1 O1 85.9(3) 10 3_565 ?
O1 Zn1 O1 85.9(3) 12_565 . ?
O1 Zn1 O1 158.1(2) 3_565 . ?
O1 Zn1 O1 89.9(3) 10 . ?
O1 Zn1 O1 89.9(3) 12_565 3_565 ?
O1 Zn1 N1 100.95(10) 12_565 . ?
O1 Zn1 N1 100.95(10) 10 . ?
O1 Zn1 N1 100.95(10) 3_565 . ?
O1 Zn1 N1 100.95(10) . . ?
N1 Zn1 Zn1 180.0 . 9_565 ?
C1 O1 Zn1 127.4(3) . . ?
C4 N1 Zn1 110.5(4) 10 . ?
C4 N1 Zn1 110.5(4) 3_565 . ?
C4 N1 Zn1 110.5(4) . . ?
C4 N1 Zn1 110.5(4) 12_565 . ?
C4 N1 C4 60.4(8) 3_565 12_565 ?
C4 N1 C4 139.0(8) 3_565 . ?
C4 N1 C4 60.4(8) 10 . ?
C4 N1 C4 139.0(8) 10 12_565 ?
C4 N1 C4 104.4(8) 10 3_565 ?
C4 N1 C4 104.4(8) . 12_565 ?
C4 N1 C5 110.6(6) 10 10 ?
C4 N1 C5 53.7(4) . 3_565 ?
C4 N1 C5 53.7(4) 12_565 10 ?
C4 N1 C5 53.7(4) 10 . ?
C4 N1 C5 110.6(6) 3_565 3_565 ?
C4 N1 C5 53.7(4) 12_565 3_565 ?
C4 N1 C5 110.6(6) 3_565 10 ?
C4 N1 C5 110.6(6) 10 3_565 ?
C4 N1 C5 53.7(4) . 10 ?
C4 N1 C5 110.6(6) 12_565 . ?
C4 N1 C5 110.6(6) . . ?
C4 N1 C5 53.7(4) 3_565 . ?
C5 N1 Zn1 110.1(6) 10 . ?
C5 N1 Zn1 110.1(6) 3_565 . ?
C5 N1 Zn1 110.1(6) . . ?
C5 N1 C5 139.8(12) 3_565 . ?
C5 N1 C5 0.0(11) 3_565 10 ?
C5 N1 C5 139.8(12) 10 . ?
O1 C1 O1 126.1(5) 11 . ?
O1 C1 C2 117.0(3) 11 . ?
O1 C1 C2 117.0(3) . . ?
C3 C2 C1 121.1(5) . . ?
C3 C2 C1 121.1(5) 11 . ?
C3 C2 C3 111.9(10) . 11 ?
C3A C2 C1 119.7(5) . . ?
C3A C2 C1 119.7(5) 11 . ?
C3A C2 C3 118.9(6) . 11 ?
C3A C2 C3 29.8(6) 11 11 ?
C3A C2 C3 29.8(6) . . ?
C3A C2 C3 118.9(6) 11 . ?
C3A C2 C3A 109.2(11) . 11 ?
C2 C3 C3 111.2(8) . 7 ?
C2 C3 Br1A 125.0(7) . . ?
C2 C3 C3A 120.5(10) . 7 ?
C3 C3 Br1A 123.6(5) 7 . ?
C3A C3 C2 75.1(14) . . ?
C3A C3 C3 27.7(6) 7 7 ?
C3A C3 C3 65.1(14) . 7 ?
C3A C3 Br1A 111.1(9) 7 . ?
C3A C3 Br1A 121.9(16) . . ?
C3A C3 C3A 92.7(15) . 7 ?
N1 C4 C4 110.5(4) . 11_655 ?
N1 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
C4 C4 H4A 109.6 11_655 . ?
C4 C4 H4B 109.6 11_655 . ?
H4A C4 H4B 108.1 . . ?
N1 C5 C5 110.1(6) . 2_665 ?
N1 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
C5 C5 H5A 109.6 2_665 . ?
C5 C5 H5B 109.6 2_665 . ?
H5A C5 H5B 108.2 . . ?
C2 C3A C3 120.3(10) . 7 ?
C2 C3A C3A 107.9(8) . 7 ?
C2 C3A Br1B 129.9(8) . . ?
C3 C3A C2 75.1(15) . . ?
C3 C3A C3 87.2(15) . 7 ?
C3 C3A C3A 60.7(12) . 7 ?
C3 C3A C3A 26.5(6) 7 7 ?
C3 C3A Br1B 122.4(17) . . ?
C3 C3A Br1B 107.9(9) 7 . ?
C3A C3A Br1B 121.8(6) 7 . ?

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 O1 13.2(12) . . . 11 ?
Zn1 O1 C1 C2 -165.4(5) . . . . ?
Zn1 N1 C4 C4 180.000(1) . . . 11_655 ?
Zn1 N1 C5 C5 180.000(0) . . . 2_665 ?
O1 C1 C2 C3 15.2(13) 11 . . 11 ?
O1 C1 C2 C3 166.1(9) 11 . . . ?
O1 C1 C2 C3 -166.1(9) . . . 11 ?
O1 C1 C2 C3 -15.2(13) . . . . ?
O1 C1 C2 C3A 159.2(9) . . . 11 ?
O1 C1 C2 C3A -19.5(12) 11 . . 11 ?
O1 C1 C2 C3A -159.2(9) 11 . . . ?
O1 C1 C2 C3A 19.5(12) . . . . ?
C1 C2 C3 C3 151.6(10) . . . 7 ?
C1 C2 C3 Br1A -22.3(15) . . . . ?
C1 C2 C3 C3A 96.4(14) . . . . ?
C1 C2 C3 C3A -179.3(11) . . . 7 ?
C1 C2 C3A C3 -179.2(11) . . . 7 ?
C1 C2 C3A C3 -101.6(14) . . . . ?
C1 C2 C3A C3A -153.4(8) . . . 7 ?
C1 C2 C3A Br1B 18.5(17) . . . . ?
C2 C3 C3A C3 122.4(8) . . . 7 ?
C2 C3 C3A C3A 120.8(9) . . . 7 ?
C2 C3 C3A Br1B -128.1(13) . . . . ?
C3 C2 C3 C3 -55(2) 11 . . 7 ?
C3 C2 C3 Br1A 131.1(7) 11 . . . ?
C3 C2 C3 C3A -110.2(15) 11 . . . ?
C3 C2 C3 C3A -26(2) 11 . . 7 ?
C3 C2 C3A C3 83.9(18) 11 . . . ?
C3 C2 C3A C3 -77.7(16) . . . 7 ?
C3 C2 C3A C3 6(2) 11 . . 7 ?
C3 C2 C3A C3A 32.0(18) 11 . . 7 ?
C3 C2 C3A C3A -51.9(13) . . . 7 ?
C3 C2 C3A Br1B 120(2) . . . . ?
C3 C2 C3A Br1B -156.0(10) 11 . . . ?
C3 C3 C3A C2 -122.4(8) 7 . . . ?
C3 C3 C3A C3A -1.6(15) 7 . . 7 ?
C3 C3 C3A Br1B 109.5(16) 7 . . . ?
C4 N1 C4 C4 0.000(1) 3_565 . . 11_655 ?
C4 N1 C4 C4 77.4(3) 10 . . 11_655 ?
C4 N1 C4 C4 -61.2(6) 12_565 . . 11_655 ?
C4 N1 C5 C5 57.6(5) 12_565 . . 2_665 ?
C4 N1 C5 C5 -57.6(5) . . . 2_665 ?
C4 N1 C5 C5 78.9(6) 3_565 . . 2_665 ?
C4 N1 C5 C5 -78.9(6) 10 . . 2_665 ?
C5 N1 C4 C4 -79.6(7) 3_565 . . 11_655 ?
C5 N1 C4 C4 -79.6(7) 10 . . 11_655 ?
C5 N1 C4 C4 57.8(6) . . . 11_655 ?
C5 N1 C5 C5 0.000(1) 3_565 . . 2_665 ?
C5 N1 C5 C5 0.000(1) 10 . . 2_665 ?
Br1A C3 C3A C2 122.2(12) . . . . ?
Br1A C3 C3A C3 -115.4(10) . . . 7 ?
Br1A C3 C3A C3A -117.0(17) . . . 7 ?
Br1A C3 C3A Br1B -6(2) . . . . ?
C3A C2 C3 C3 55.2(15) . . . 7 ?
C3A C2 C3 C3 -23(2) 11 . . 7 ?
C3A C2 C3 Br1A 163.3(8) 11 . . . ?
C3A C2 C3 Br1A -118.7(18) . . . . ?
C3A C2 C3 C3A -78.0(18) 11 . . . ?
C3A C2 C3 C3A 6(2) 11 . . 7 ?
C3A C2 C3 C3A 84.3(17) . . . 7 ?
C3A C2 C3A C3 37(2) 11 . . 7 ?
C3A C2 C3A C3 114.9(15) 11 . . . ?
C3A C2 C3A C3A 63.0(16) 11 . . 7 ?
C3A C2 C3A Br1B -125.0(10) 11 . . . ?
C3A C3 C3A C2 -120.8(9) 7 . . . ?
C3A C3 C3A C3 1.6(15) 7 . . 7 ?
C3A C3 C3A Br1B 111.0(12) 7 . . . ?

_iucr_refine_instructions_details 
;
TITL Compound X
CELL 0.71073 9.628 12.759 17.572 90 90 90
ZERR 2 0.0002 0.0002 0.0003 0 0 0
LATT 5
SYMM -X,-Y,+Z
SYMM +X,-Y,-Z
SYMM -X,+Y,-Z
SFAC C H O Br Zn N
UNIT 44 36.8 16 3.2 4 4
EQIV $1 +X,+Y,-Z
EQIV $2 +X,1-Y,-Z
ISOR 0.005 0.01 C3 C3A C4 C5
ISOR 0.007 0.014 Br1A Br1B
 
L.S. 16
PLAN  3
SIZE 0.3 0.3 0.2
TEMP -123
FREE C5 C4_$1
FREE C5 C4_$2
FREE C4 C4_$1
FREE C4 C5_$1
FREE C4 C5_$2
GRID
BOND $H
CONF
MORE -1
fmap 2
acta 52
MERG 2
SHEL 5.8 0
OMIT -3 180
OMIT 1 1 3
OMIT 2 0 2
OMIT 0 4 0
OMIT 3 0 0
REM <olex2.extras>
REM <HklSrc "%.\\k10mfm2.hkl">
REM </olex2.extras>
 
WGHT    0.113300    9.530700
FVAR       0.51320
ZN1   5    0.153966   10.500000   10.000000    10.25000    0.01648    0.03377 =
         0.01755    0.00000    0.00000    0.00000
O1    3    0.113905    0.391475    0.081681    11.00000    0.03073    0.11041 =
         0.06564    0.06171   -0.00087   -0.00370
N1    6    0.365716   10.500000   10.000000    10.25000    0.01857    0.03373 =
         0.02257    0.00000    0.00000    0.00000
C1    1   10.000000    0.367447    0.108222    10.50000    0.02914    0.05380 =
         0.03729    0.02377    0.00000    0.00000
C2    1   10.000000    0.304732    0.180883    10.50000    0.03506    0.07510 =
         0.04899    0.03952    0.00000    0.00000
C3    1    0.119446    0.255062    0.206468    10.50000    0.03644    0.06197 =
         0.04493    0.01608    0.00557    0.00647
PART 1
C4    1    0.419315    0.408642    0.042225    10.50000    0.03185    0.05403 =
         0.07249    0.02044    0.00103   -0.00143
AFIX  23
H4A   2    0.384899    0.343343    0.018340    10.50000   -1.20000
H4B   2    0.384899    0.410804    0.095292    10.50000   -1.20000
AFIX   0
C5    1    0.418922   10.500000   -0.079595    10.25000    0.04439    0.07031 =
         0.04255    0.00000    0.00216    0.00000
AFIX  23
H5A   2    0.384368    0.562833   -0.106691    10.25000   -1.20000
H5B   2    0.384368    0.437167   -0.106691    10.25000   -1.20000
AFIX   0
BR1A  4    0.281966    0.214736    0.140346    10.15000    0.09981    0.17653 =
         0.11654    0.10830    0.07553    0.08965
PART 0
C3A   1    0.117470    0.303646    0.226617    10.50000    0.04220    0.05860 =
         0.04990    0.01668   -0.00068   -0.00739
PART -1
BR1B  4    0.282804    0.404431    0.229382    10.05000    0.06026    0.12742 =
         0.05923    0.04806   -0.01924   -0.04867
HKLF 4
 
REM  Compound X
REM R1 =  0.0653 for    1303 Fo > 4sig(Fo)  and  0.0697 for all    1399 data
REM     81 parameters refined using     36 restraints
 
END  
     
WGHT      0.1127      9.5760 

REM Highest difference peak  0.976,  deepest hole -0.563,  1-sigma level  0.137
Q1    1   0.0000  0.1024  0.0672  10.50000  0.05    0.98
Q2    1   0.0000  0.0000  0.1270  10.25000  0.05    0.96
Q3    1   0.3244  0.3026  0.1883  11.00000  0.05    0.90

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0653 for 1303 Fo > 4sig(Fo) and 0.0697 for all 39641 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.98, deepest hole -0.56
  REM Mean Shift 0, Max Shift 0.000.
  
  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0697
  REM R1_gt = 0.0653
  REM wR_ref = 0.1897
  REM GOOF = 1.146
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 39641
  REM Reflections_gt = 1303
  REM Parameters = n/a
  REM Hole = -0.56
  REM Peak = 0.98
  REM Flack = n/a
  
  
;
_olex2_submission_special_instructions 'No special instructions were received'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'

####################################################################### 
# 
# 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_h11mfm1
_database_code_depnum_ccdc_archive 'CCDC 1401471'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
_audit_creation_date             2015-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C44 H24 Br3.4 N4 O16 Zn4)'
_chemical_formula_sum            'C22 H18.30 Br1.70 N2 O8 Zn2'
_chemical_formula_weight         705.27
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 '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      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'A m m m'
_space_group_name_Hall           '-A 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   9.6230(3)
_cell_length_b                   12.8580(6)
_cell_length_c                   17.4800(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2162.84(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    60862

_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   0.613
_shelx_estimated_absorpt_T_min   0.497
_exptl_absorpt_coefficient_mu    2.708
_exptl_absorpt_correction_T_max  0.4959
_exptl_absorpt_correction_T_min  0.3440

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'

_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20

_exptl_special_details           
; 
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15147
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.603
_diffrn_reflns_theta_min         4.897

_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1283
_reflns_number_total             1403
_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       'HKL Scalepack (Otwinowski & Minor 1997)'


_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1403
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      1.151
_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)+(0.1361P)²+9.9244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2074
_refine_ls_wR_factor_ref         0.2131
_refine_special_details          
;
Bromine disordered around the phenyl ring of the ligand, such that 
the 0.425 bromine present per 1/2 zinc is disordered in a 16.25:5 
ratio between C3 and C3A. Disordered hydrogens in this phenyl moiety 
could not be reliably located and hence were omitted from the refinement. 

N1, C4, C5 and Zn1 are located on special positions, which necessarily 
means that the dabco carbons are disordered over 2 sites.

ADP restraints applied to some partial occupancy atoms to assist convergence.

It is likely that there is a small amount of diffuse solvent present 
in the framework pores. However, analysis PLATON SQUEEZE suggested 
that this was minimal -- although said findings from PLATON are 
not optimally reliable owing to the disorder of the ligand phenyl 
ring over 2 sites coupled with the bromine disorder. 

There are solvent accessible voids in this structure. However,
the residual electron density did not warrant an attempt
at modelling same, or merit treatment with PLATON SQUEEZE.
Any solvent present is likely to be very diffuse.

;
_atom_sites_solution_hydrogens   geom
_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
Br1A Br 0.2812(6) 0.2193(5) 0.1412(3) 0.135(3) Uani 0.1625 1 d . U . A 1
Br1B Br 0.2825(18) 0.4037(14) 0.2292(9) 0.091(4) Uani 0.05 1 d . U . A 2
Zn1 Zn 0.15385(8) 0.5000 0.0000 0.0300(4) Uani 1 4 d S T P B .
O1 O 0.1142(4) 0.3923(4) 0.0815(2) 0.0772(14) Uani 1 1 d . . . . .
N1 N 0.3654(7) 0.5000 0.0000 0.0327(13) Uani 1 4 d S T P . .
C1 C 0.0000 0.3678(6) 0.1076(3) 0.0466(15) Uani 1 2 d S T P . .
C2 C 0.0000 0.3037(6) 0.1803(4) 0.0554(18) Uani 1 2 d S T P . .
C3 C 0.1176(12) 0.2506(11) 0.2052(6) 0.055(2) Uani 0.5 1 d . U . A .
C4 C 0.4215(10) 0.4091(8) 0.0413(6) 0.057(2) Uani 0.5 1 d . U . B 1
H4A H 0.3875 0.3445 0.0167 0.069 Uiso 0.5 1 calc R . . B 1
H4B H 0.3875 0.4099 0.0947 0.069 Uiso 0.5 1 calc R . . B 1
C5 C 0.4201(16) 0.5000 -0.0798(9) 0.056(3) Uani 0.5 2 d S TU P B 2
H5A H 0.3858 0.5623 -0.1072 0.067 Uiso 0.25 1 calc R . . B 2
H5B H 0.3858 0.4377 -0.1072 0.067 Uiso 0.25 1 calc R . . B 2
C3A C 0.1170(11) 0.3028(9) 0.2260(6) 0.051(2) Uani 0.5 1 d . U . A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1A 0.101(3) 0.185(5) 0.118(4) 0.109(4) 0.080(3) 0.089(4)
Br1B 0.083(6) 0.107(6) 0.083(6) 0.020(5) -0.008(5) -0.023(5)
Zn1 0.0204(5) 0.0494(6) 0.0202(5) 0.000 0.000 0.000
O1 0.0330(16) 0.127(4) 0.072(2) 0.065(3) -0.0012(17) -0.004(2)
N1 0.025(3) 0.047(3) 0.026(3) 0.000 0.000 0.000
C1 0.034(3) 0.068(4) 0.037(3) 0.019(3) 0.000 0.000
C2 0.041(3) 0.076(4) 0.049(4) 0.032(3) 0.000 0.000
C3 0.047(4) 0.066(4) 0.053(4) 0.013(4) 0.005(3) 0.006(4)
C4 0.039(4) 0.062(4) 0.070(4) 0.019(4) 0.001(3) -0.002(3)
C5 0.048(5) 0.071(5) 0.048(5) 0.000 0.002(4) 0.000
C3A 0.041(4) 0.061(4) 0.050(4) 0.016(4) -0.003(3) -0.008(3)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1A C3 1.972(12) . ?
Br1B Br1B 2.48(4) 12_565 ?
Br1B C3A 2.055(19) . ?
Zn1 Zn1 2.9610(15) 9_565 ?
Zn1 O1 2.023(4) 10 ?
Zn1 O1 2.023(4) 12_565 ?
Zn1 O1 2.023(4) 3_565 ?
Zn1 O1 2.023(4) . ?
Zn1 N1 2.035(6) . ?
O1 C1 1.232(4) . ?
N1 C4 1.476(10) 3_565 ?
N1 C4 1.476(10) 12_565 ?
N1 C4 1.476(10) 10 ?
N1 C4 1.476(10) . ?
N1 C5 1.492(15) 3_565 ?
N1 C5 1.492(15) 10 ?
N1 C5 1.492(15) . ?
C1 O1 1.231(4) 11 ?
C1 C2 1.514(8) . ?
C2 C3 1.391(12) 11 ?
C2 C3 1.391(12) . ?
C2 C3A 1.380(11) . ?
C2 C3A 1.380(11) 11 ?
C3 C3 1.57(2) 7 ?
C3 C3A 1.386(13) 7 ?
C3 C3A 0.764(14) . ?
C4 C4 1.511(19) 11_655 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C5 1.54(3) 2_665 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C3A C3 1.386(13) 7 ?
C3A C3A 1.60(2) 7 ?

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
C3A Br1B Br1B 129.2(6) . 12_565 ?
O1 Zn1 Zn1 79.14(11) 3_565 9_565 ?
O1 Zn1 Zn1 79.14(11) . 9_565 ?
O1 Zn1 Zn1 79.14(11) 12_565 9_565 ?
O1 Zn1 Zn1 79.14(11) 10 9_565 ?
O1 Zn1 O1 86.4(3) 10 3_565 ?
O1 Zn1 O1 158.3(2) . 3_565 ?
O1 Zn1 O1 89.5(3) 12_565 3_565 ?
O1 Zn1 O1 86.4(3) . 12_565 ?
O1 Zn1 O1 89.5(3) . 10 ?
O1 Zn1 O1 158.3(2) 10 12_565 ?
O1 Zn1 N1 100.86(11) 10 . ?
O1 Zn1 N1 100.86(11) . . ?
O1 Zn1 N1 100.86(11) 12_565 . ?
O1 Zn1 N1 100.86(11) 3_565 . ?
N1 Zn1 Zn1 180.0 . 9_565 ?
C1 O1 Zn1 127.2(4) . . ?
C4 N1 Zn1 111.5(4) 3_565 . ?
C4 N1 Zn1 111.5(4) . . ?
C4 N1 Zn1 111.5(4) 12_565 . ?
C4 N1 Zn1 111.5(4) 10 . ?
C4 N1 C4 137.1(9) 3_565 . ?
C4 N1 C4 58.5(9) 10 . ?
C4 N1 C4 104.7(9) 12_565 . ?
C4 N1 C4 104.7(9) 10 3_565 ?
C4 N1 C4 137.1(9) 12_565 10 ?
C4 N1 C4 58.5(9) 12_565 3_565 ?
C5 N1 Zn1 110.7(6) 10 . ?
C5 N1 Zn1 110.7(6) 3_565 . ?
C5 N1 Zn1 110.7(6) . . ?
C5 N1 C5 0.0(4) 3_565 10 ?
C5 N1 C5 138.6(13) 3_565 . ?
C5 N1 C5 138.6(13) 10 . ?
O1 C1 O1 126.4(6) 11 . ?
O1 C1 C2 116.8(3) 11 . ?
O1 C1 C2 116.8(3) . . ?
C3 C2 C1 121.9(5) . . ?
C3 C2 C1 121.9(5) 11 . ?
C3 C2 C3 108.9(11) 11 . ?
C3A C2 C1 119.3(5) 11 . ?
C3A C2 C1 119.3(5) . . ?
C3A C2 C3 118.6(7) . 11 ?
C3A C2 C3 32.0(6) 11 11 ?
C3A C2 C3 118.6(7) 11 . ?
C3A C2 C3 32.0(6) . . ?
C3A C2 C3A 109.3(10) 11 . ?
C2 C3 Br1A 124.9(7) . . ?
C2 C3 C3 108.5(9) . 7 ?
C3 C3 Br1A 124.4(5) 7 . ?
C3A C3 C2 73.2(13) . . ?
C3A C3 C2 120.7(10) 7 . ?
C3A C3 C3 29.1(6) 7 7 ?
C3A C3 C3 62.1(14) . 7 ?
C3A C3 C3A 91.2(15) . 7 ?
N1 C4 C4 111.5(4) . 11_655 ?
N1 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
C4 C4 H4A 109.3 11_655 . ?
C4 C4 H4B 109.3 11_655 . ?
H4A C4 H4B 108.0 . . ?
N1 C5 C5 110.7(6) . 2_665 ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
C5 C5 H5A 109.5 2_665 . ?
C5 C5 H5B 109.5 2_665 . ?
H5A C5 H5B 108.1 . . ?
C2 C3A Br1B 130.0(8) . . ?
C2 C3A C3 120.6(10) . 7 ?
C2 C3A C3A 108.1(8) . 7 ?
C3 C3A Br1B 124.2(16) . . ?
C3 C3A Br1B 106.6(10) 7 . ?
C3 C3A C2 74.8(14) . . ?
C3 C3A C3 88.7(15) . 7 ?
C3 C3A C3A 28.6(7) 7 7 ?
C3 C3A C3A 60.2(12) . 7 ?
C3A C3A Br1B 121.5(7) 7 . ?

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
Br1A C3 C3A Br1B -7(2) . . . . ?
Br1A C3 C3A C2 121.2(11) . . . . ?
Br1A C3 C3A C3 -116.5(9) . . . 7 ?
Br1A C3 C3A C3A -117.0(15) . . . 7 ?
Zn1 O1 C1 O1 11.8(14) . . . 11 ?
Zn1 O1 C1 C2 -166.3(5) . . . . ?
Zn1 N1 C4 C4 179.999(1) . . . 11_655 ?
Zn1 N1 C5 C5 180.000(0) . . . 2_665 ?
O1 C1 C2 C3 164.3(10) 11 . . . ?
O1 C1 C2 C3 -17.4(13) . . . . ?
O1 C1 C2 C3 17.4(13) 11 . . 11 ?
O1 C1 C2 C3 -164.3(10) . . . 11 ?
O1 C1 C2 C3A 158.5(9) . . . 11 ?
O1 C1 C2 C3A 19.8(13) . . . . ?
O1 C1 C2 C3A -19.8(13) 11 . . 11 ?
O1 C1 C2 C3A -158.5(9) 11 . . . ?
C1 C2 C3 Br1A -16.5(16) . . . . ?
C1 C2 C3 C3 147.3(10) . . . 7 ?
C1 C2 C3 C3A 95.3(14) . . . . ?
C1 C2 C3 C3A 176.5(12) . . . 7 ?
C1 C2 C3A Br1B 18.0(17) . . . . ?
C1 C2 C3A C3 176.6(12) . . . 7 ?
C1 C2 C3A C3 -104.2(13) . . . . ?
C1 C2 C3A C3A -155.1(8) . . . 7 ?
C2 C3 C3A Br1B -128.4(13) . . . . ?
C2 C3 C3A C3 122.3(8) . . . 7 ?
C2 C3 C3A C3A 121.8(8) . . . 7 ?
C3 C2 C3 Br1A 134.2(7) 11 . . . ?
C3 C2 C3 C3 -62.1(19) 11 . . 7 ?
C3 C2 C3 C3A -114.1(14) 11 . . . ?
C3 C2 C3 C3A -33(2) 11 . . 7 ?
C3 C2 C3A Br1B -158.1(11) 11 . . . ?
C3 C2 C3A Br1B 122.2(19) . . . . ?
C3 C2 C3A C3 1(2) 11 . . 7 ?
C3 C2 C3A C3 -79.2(16) . . . 7 ?
C3 C2 C3A C3 79.8(17) 11 . . . ?
C3 C2 C3A C3A -50.9(12) . . . 7 ?
C3 C2 C3A C3A 28.9(18) 11 . . 7 ?
C3 C3 C3A Br1B 109.4(16) 7 . . . ?
C3 C3 C3A C2 -122.3(8) 7 . . . ?
C3 C3 C3A C3A -0.5(14) 7 . . 7 ?
C4 N1 C4 C4 -59.3(7) 12_565 . . 11_655 ?
C4 N1 C4 C4 -0.001(1) 3_565 . . 11_655 ?
C4 N1 C4 C4 77.3(3) 10 . . 11_655 ?
C4 N1 C5 C5 -57.0(5) . . . 2_665 ?
C4 N1 C5 C5 57.0(5) 12_565 . . 2_665 ?
C4 N1 C5 C5 77.9(6) 3_565 . . 2_665 ?
C4 N1 C5 C5 -77.9(6) 10 . . 2_665 ?
C5 N1 C4 C4 -79.4(8) 10 . . 11_655 ?
C5 N1 C4 C4 -79.4(8) 3_565 . . 11_655 ?
C5 N1 C4 C4 57.4(6) . . . 11_655 ?
C5 N1 C5 C5 0.000(1) 3_565 . . 2_665 ?
C5 N1 C5 C5 0.000(1) 10 . . 2_665 ?
C3A C2 C3 Br1A -111.8(17) . . . . ?
C3A C2 C3 Br1A 167.6(8) 11 . . . ?
C3A C2 C3 C3 52.0(14) . . . 7 ?
C3A C2 C3 C3 -28.7(19) 11 . . 7 ?
C3A C2 C3 C3A 81.2(17) . . . 7 ?
C3A C2 C3 C3A 1(2) 11 . . 7 ?
C3A C2 C3 C3A -80.7(17) 11 . . . ?
C3A C2 C3A Br1B -124.4(10) 11 . . . ?
C3A C2 C3A C3 113.4(14) 11 . . . ?
C3A C2 C3A C3 34(2) 11 . . 7 ?
C3A C2 C3A C3A 62.5(16) 11 . . 7 ?
C3A C3 C3A Br1B 109.8(12) 7 . . . ?
C3A C3 C3A C2 -121.8(8) 7 . . . ?
C3A C3 C3A C3 0.5(14) 7 . . 7 ?

_iucr_refine_instructions_details 
;
TITL Compound X
CELL 0.71073 9.623 12.858 17.48 90 90 90
ZERR 2 0.0003 0.0006 0.0008 0 0 0
LATT 5
SYMM -X,-Y,+Z
SYMM +X,-Y,-Z
SYMM -X,+Y,-Z
SFAC C H O Br Zn N
UNIT 44 36.6 16 3.4 4 4
EQIV $1 +X,+Y,-Z
EQIV $2 +X,1-Y,-Z
ISOR 0.005 0.01 C3 C3A C4 C5
ISOR 0.007 0.014 Br1A Br1B
 
L.S. 16
PLAN  3
SIZE 0.3 0.3 0.2
TEMP -123
FREE C5 C4_$1
FREE C5 C4_$2
FREE C4 C4_$1
FREE C4 C5_$1
FREE C4 C5_$2
GRID
BOND $H
CONF
MORE -1
fmap 2
acta
MERG 2
SHEL 5.8 0
OMIT -3 180
OMIT 0 4 0
REM <olex2.extras>
REM <HklSrc "%.\\h11mfm1.hkl">
REM </olex2.extras>
 
WGHT    0.136100    9.924399
FVAR       0.68180
PART 1
BR1A  4    0.281183    0.219271    0.141187    10.16250    0.10122    0.18468 =
         0.11793    0.10850    0.08018    0.08942
PART 0
PART 2
BR1B  4    0.282468    0.403739    0.229221    10.05000    0.08325    0.10716 =
         0.08329    0.01987   -0.00841   -0.02341
PART 0
ZN1   5    0.153854   10.500000   10.000000    10.25000    0.02043    0.04937 =
         0.02016    0.00000    0.00000    0.00000
O1    3    0.114233    0.392316    0.081510    11.00000    0.03299    0.12656 =
         0.07210    0.06513   -0.00120   -0.00432
N1    6    0.365363   10.500000   10.000000    10.25000    0.02491    0.04715 =
         0.02591    0.00000    0.00000    0.00000
C1    1   10.000000    0.367758    0.107636    10.50000    0.03421    0.06845 =
         0.03713    0.01929    0.00000    0.00000
C2    1   10.000000    0.303718    0.180332    10.50000    0.04100    0.07606 =
         0.04905    0.03192    0.00000    0.00000
C3    1    0.117630    0.250644    0.205162    10.50000    0.04725    0.06552 =
         0.05263    0.01254    0.00497    0.00584
PART 1
C4    1    0.421508    0.409084    0.041263    10.50000    0.03949    0.06241 =
         0.07028    0.01868    0.00090   -0.00185
AFIX  23
H4A   2    0.387452    0.344540    0.016726    10.50000   -1.20000
H4B   2    0.387454    0.409946    0.094702    10.50000   -1.20000
AFIX   0
PART 0
PART 2
C5    1    0.420109   10.500000   -0.079834    10.25000    0.04836    0.07095 =
         0.04800    0.00000    0.00239    0.00000
AFIX  23
H5A   2    0.385752    0.562320   -0.107191    10.25000   -1.20000
H5B   2    0.385752    0.437679   -0.107192    10.25000   -1.20000
AFIX   0
C3A   1    0.117026    0.302833    0.225999    10.50000    0.04114    0.06067 =
         0.04975    0.01571   -0.00329   -0.00785
HKLF 4
 
REM  Compound X
REM R1 =  0.0735 for    1283 Fo > 4sig(Fo)  and  0.0786 for all    1403 data
REM     81 parameters refined using     36 restraints
 
END  
     
WGHT      0.1368      9.9481 

REM Highest difference peak  1.370,  deepest hole -0.936,  1-sigma level  0.126
Q1    1   0.1555  0.5533 -0.0296  11.00000  0.05    1.37
Q2    1   0.4208  0.5459 -0.0759  11.00000  0.05    0.83
Q3    1   0.3222  0.3231  0.1985  11.00000  0.05    0.61

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0735 for 1283 Fo > 4sig(Fo) and 0.0786 for all 15152 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 1.37, deepest hole -0.94
  REM Mean Shift 0, Max Shift 0.000.
  
  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0786
  REM R1_gt = 0.0735
  REM wR_ref = 0.2131
  REM GOOF = 1.069
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 15152
  REM Reflections_gt = 1283
  REM Parameters = n/a
  REM Hole = -0.94
  REM Peak = 1.37
  REM Flack = n/a
  
  
;
_olex2_submission_special_instructions 'No special instructions were received'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'

####################################################################### 
# 
# 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_k14adb1_sq
_database_code_depnum_ccdc_archive 'CCDC 1401472'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
_audit_creation_date             2015-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C88 H48 N12.8 O32 Zn8)'
_chemical_formula_sum            'C29.50 H36.70 N5.30 O12.10 Zn2'
_chemical_formula_weight         789.88
_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'
O O 0.0106 0.0060 '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'
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      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   15.0210(4)
_cell_length_b                   15.0210(4)
_cell_length_c                   19.2220(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4337.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40591

_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.654
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.822

# Absorption correction 

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?


_exptl_crystal_description       block
_exptl_crystal_F_000             1630
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39254
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         3.837



_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                942
_reflns_number_total             1356
_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       'HKL Scalepack (Otwinowski & Minor 1997)'

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.072
_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     64
_refine_ls_number_reflns         1356
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.079
_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)+(0.0620P)²+15.6898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1483

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The asymmetric unit in this structure comprises 1/4 of a zinc atom, 
1/4 of a dabco ligand, 1/4 of a bdc ligand (comprised of a 40:60 
bdc-NO2:bdc ratio) and some guest solvent. Zn1 and the dabco 
nitrogen (N2) are co-incident with a crystallographic 4-fold 
rotation axis.
The NO2 moiety from the functionalised bdc ligand was seen to be 
disordered around all four phenyl carbons of the linker. As the 
structure is of high symmetry, this necessarily means that the 
nitrogen atom (N1) therein was present in the asymmetric unit at 
15% occupancy. The associated ADP was consequently refined with 
some restraints, and subject to this low occupancy fractional atom
being at a distance of 1.38(2) Å from the carbon to which it is bound.
Moreover, the 2 oxygens bonded to N1 could not 
be located with certainty and hence were omitted from the model 
- although there was electron density evident in the expected 
region of the difference Fourier electron density map. The 
dabco carbons exhibited disorder which is not surprising as 
this entity does not have 4-fold symmetry. Thus, C4 and C5 
were refined  with 0.35 and 0.40 occupancies, respectively, 
and with some ADP restraints to assist convergence.
The hydrogen atoms pertaining to the bdc ligands were not 
included because of the NO2 disorder. Dabco hydrogens were 
included but they are at best, an approximation because of 
the disorder and ensuing connectivity within this moiety.
Guest solvent was diffuse and was treated with the PLATON 
SQUEEZE algorithm. However, a quantity of 2.5 DMF 
molecules per pair of zinc centres has been accounted 
for in the formula as presented. This was determined 
primarily by TGA data on the bulk sample.

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 N1-C3
 1.38 with sigma of 0.02
3. Restrained planarity
 O1, C1, C2, C3, N1
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: N1(0.15) C4(0.35) H4A(0.35) H4B(0.35) C5(0.4) H5A(0.4) H5B(0.4)
 Fixed X: Zn1(0) N2(0)
 Fixed Y: Zn1(0) N2(0)
 Fixed Z: C1(0) C2(0)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
;
_atom_sites_solution_hydrogens   geom
_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 0.0000 0.0000 0.07679(4) 0.0349(3) Uani 1 4 d S T P A .
O1 O 0.12057(19) 0.0544(2) 0.05707(15) 0.0689(10) Uani 1 1 d . . . . .
N1 N 0.245(2) 0.133(2) -0.1245(11) 0.102(10) Uani 0.15 1 d D U . . .
N2 N 0.0000 0.0000 0.1829(3) 0.0370(12) Uani 1 4 d S T P . .
C1 C 0.1509(3) 0.0766(3) 0.0000 0.0385(11) Uani 1 2 d S T P . .
C2 C 0.2301(3) 0.1387(3) 0.0000 0.0335(10) Uani 1 2 d S T P . .
C3 C 0.2650(2) 0.1699(2) -0.06166(17) 0.0420(8) Uani 1 1 d D . . . .
C4 C 0.0517(10) 0.0760(8) 0.2092(6) 0.051(3) Uani 0.35 1 d . U . A 1
H4A H 0.0163 0.1314 0.2067 0.061 Uiso 0.35 1 calc R . . A 1
H4B H 0.1068 0.0840 0.1816 0.061 Uiso 0.35 1 calc R . . A 1
C5 C 0.0902(7) 0.0194(10) 0.2104(6) 0.059(3) Uani 0.4 1 d . U . A 2
H5A H 0.1017 0.0843 0.2103 0.071 Uiso 0.4 1 calc R . . A 2
H5B H 0.1363 -0.0105 0.1820 0.071 Uiso 0.4 1 calc R . . A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0299(3) 0.0299(3) 0.0450(5) 0.000 0.000 0.000
O1 0.0504(17) 0.096(3) 0.0602(17) 0.0427(17) -0.0155(14) -0.0350(17)
N1 0.092(13) 0.104(13) 0.111(13) 0.005(9) 0.005(9) -0.030(9)
N2 0.0297(16) 0.0297(16) 0.052(3) 0.000 0.000 0.000
C1 0.031(2) 0.033(3) 0.051(3) 0.000 0.000 -0.001(2)
C2 0.031(2) 0.029(2) 0.040(3) 0.000 0.000 0.0010(18)
C3 0.046(2) 0.050(2) 0.0304(17) -0.0064(15) 0.0021(15) -0.0119(17)
C4 0.065(7) 0.040(6) 0.047(5) -0.004(5) 0.011(5) -0.026(5)
C5 0.037(5) 0.084(7) 0.056(5) 0.002(6) -0.002(4) 0.002(5)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 2.9522(16) 17 ?
Zn1 O1 2.023(3) 2 ?
Zn1 O1 2.023(3) 3 ?
Zn1 O1 2.023(3) 4 ?
Zn1 O1 2.023(3) . ?
Zn1 N2 2.040(6) . ?
O1 C1 1.234(3) . ?
N1 C3 1.360(18) . ?
N2 C4 1.470(10) . ?
N2 C4 1.470(10) 2 ?
N2 C4 1.470(10) 4 ?
N2 C4 1.470(10) 3 ?
N2 C5 1.483(10) . ?
N2 C5 1.483(10) 3 ?
N2 C5 1.483(10) 4 ?
N2 C5 1.483(10) 2 ?
C1 O1 1.234(3) 19 ?
C1 C2 1.511(6) . ?
C2 C3 1.378(4) . ?
C2 C3 1.378(4) 19 ?
C3 C3 1.383(7) 31 ?
C4 C4 1.65(2) 7 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C5 1.63(2) 5 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

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 Zn1 79.20(9) . 17 ?
O1 Zn1 Zn1 79.20(9) 2 17 ?
O1 Zn1 Zn1 79.20(9) 4 17 ?
O1 Zn1 Zn1 79.20(9) 3 17 ?
O1 Zn1 O1 87.99(3) 3 2 ?
O1 Zn1 O1 87.99(3) 3 4 ?
O1 Zn1 O1 158.40(18) 4 2 ?
O1 Zn1 O1 158.40(18) 3 . ?
O1 Zn1 O1 87.99(3) 4 . ?
O1 Zn1 O1 87.99(3) 2 . ?
O1 Zn1 N2 100.80(9) 2 . ?
O1 Zn1 N2 100.80(9) 4 . ?
O1 Zn1 N2 100.80(9) 3 . ?
O1 Zn1 N2 100.80(9) . . ?
N2 Zn1 Zn1 180.0 . 17 ?
C1 O1 Zn1 127.4(3) . . ?
C4 N2 Zn1 110.1(5) 3 . ?
C4 N2 Zn1 110.1(5) 2 . ?
C4 N2 Zn1 110.1(5) 4 . ?
C4 N2 Zn1 110.1(5) . . ?
C4 N2 C4 83.2(3) 4 3 ?
C4 N2 C4 139.7(10) 4 2 ?
C4 N2 C4 83.2(3) . 2 ?
C4 N2 C4 83.2(3) 2 3 ?
C4 N2 C4 139.7(10) . 3 ?
C4 N2 C4 83.2(3) . 4 ?
C5 N2 Zn1 110.9(5) 2 . ?
C5 N2 Zn1 110.9(5) 3 . ?
C5 N2 Zn1 110.9(5) 4 . ?
C5 N2 Zn1 110.9(5) . . ?
C5 N2 C5 138.2(10) 2 4 ?
C5 N2 C5 82.7(3) . 2 ?
C5 N2 C5 82.7(3) . 4 ?
C5 N2 C5 138.2(10) . 3 ?
C5 N2 C5 82.7(3) 2 3 ?
C5 N2 C5 82.7(3) 4 3 ?
O1 C1 O1 125.5(5) 19 . ?
O1 C1 C2 117.2(2) 19 . ?
O1 C1 C2 117.2(2) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 C1 120.6(2) 19 . ?
C3 C2 C3 118.6(4) 19 . ?
N1 C3 C2 122.8(13) . . ?
N1 C3 C3 116.2(13) . 31 ?
C2 C3 C3 120.6(2) . 31 ?
N2 C4 C4 105.8(7) . 7 ?
N2 C4 H4A 110.6 . . ?
N2 C4 H4B 110.6 . . ?
C4 C4 H4A 110.6 7 . ?
C4 C4 H4B 110.6 7 . ?
H4A C4 H4B 108.7 . . ?
N2 C5 C5 105.2(7) . 5 ?
N2 C5 H5A 110.7 . . ?
N2 C5 H5B 110.7 . . ?
C5 C5 H5A 110.7 5 . ?
C5 C5 H5B 110.7 5 . ?
H5A C5 H5B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O1 -14.7(8) . . . 19 ?
Zn1 O1 C1 C2 163.1(3) . . . . ?
Zn1 N2 C4 C4 -161.4(10) . . . 7 ?
Zn1 N2 C5 C5 -158.8(10) . . . 5 ?
O1 C1 C2 C3 176.8(4) 19 . . 19 ?
O1 C1 C2 C3 -176.8(4) . . . . ?
O1 C1 C2 C3 -1.2(7) . . . 19 ?
O1 C1 C2 C3 1.2(7) 19 . . . ?
C1 C2 C3 N1 -14.9(18) . . . . ?
C1 C2 C3 C3 172.0(3) . . . 31 ?
C3 C2 C3 N1 169.5(17) 19 . . . ?
C3 C2 C3 C3 -3.7(6) 19 . . 31 ?
C4 N2 C4 C4 -52.4(11) 4 . . 7 ?
C4 N2 C4 C4 89.6(10) 2 . . 7 ?
C4 N2 C4 C4 18.6(10) 3 . . 7 ?
C4 N2 C5 C5 104.3(16) . . . 5 ?
C4 N2 C5 C5 -27.7(13) 3 . . 5 ?
C4 N2 C5 C5 -61.2(12) 4 . . 5 ?
C4 N2 C5 C5 72.2(13) 2 . . 5 ?
C5 N2 C4 C4 67.2(13) 3 . . 7 ?
C5 N2 C4 C4 -32.0(14) 4 . . 7 ?
C5 N2 C4 C4 99.1(14) 2 . . 7 ?
C5 N2 C4 C4 -62.4(13) . . . 7 ?
C5 N2 C5 C5 -49.1(12) 4 . . 5 ?
C5 N2 C5 C5 21.2(10) 3 . . 5 ?
C5 N2 C5 C5 91.6(10) 2 . . 5 ?

_shelx_fab_checksum              33529
_shelx_fab_file                  
;
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    4   15    1      5.31      0.00
    4   15    3      0.86      0.00
    4   15    5     -1.01      0.00
    4   15    7     -2.11      0.00
    4   15    9      2.74      0.00
    4   15   11     -4.42      0.00
    4   15   13      1.57      0.00
    4   15   15      0.78      0.00
    5   15    0     -0.77      0.00
    5   15    2      0.63      0.00
    5   15    4      0.55      0.00
    5   15    6     -0.08      0.00
    5   15    8      1.39      0.00
    5   15   10      5.68      0.00
    5   15   12     -1.92      0.00
    5   15   14     -6.38      0.00
    6   15    1     -0.33      0.00
    6   15    3     -5.08      0.00
    6   15    5     -8.93      0.00
    6   15    7      1.38      0.00
    6   15    9     -2.53      0.00
    6   15   11      1.59      0.00
    6   15   13      3.23      0.00
    7   15    0     -2.12      0.00
    7   15    2     -2.01      0.00
    7   15    4      2.01      0.00
    7   15    6     -1.59      0.00
    7   15    8     -1.65      0.00
    7   15   10      3.98      0.00
    7   15   12      1.56      0.00
    8   15    1     -4.25      0.00
    8   15    3     -1.06      0.00
    8   15    5     -1.96      0.00
    8   15    7     -5.31      0.00
    8   15    9     -4.44      0.00
    8   15   11     -4.65      0.00
    9   15    0     -2.63      0.00
    9   15    2     -3.30      0.00
    9   15    4      1.24      0.00
    9   15    6     -0.12      0.00
    9   15    8      2.96      0.00
    9   15   10      3.24      0.00
   10   15    1      1.28      0.00
   10   15    3     -1.27      0.00
   10   15    5     -1.81      0.00
   10   15    7      1.10      0.00
   10   15    9     -1.45      0.00
   11   15    0     -5.11      0.00
   11   15    2      2.87      0.00
   11   15    4     -1.58      0.00
   11   15    6      2.51      0.00
   12   15    1      2.13      0.00
   12   15    3      1.71      0.00
    0   16    0     -1.01      0.00
    0   16    2     -0.22      0.00
    0   16    4      1.09      0.00
    0   16    6      3.22      0.00
    0   16    8      0.94      0.00
    0   16   10      4.89      0.00
    0   16   12     -2.70      0.00
    0   16   14     -3.25      0.00
    1   16    1      3.66      0.00
    1   16    3     -3.43      0.00
    1   16    5     -2.86      0.00
    1   16    7      3.15      0.00
    1   16    9      2.28      0.00
    1   16   11      0.03      0.00
    1   16   13     -1.94      0.00
    2   16    0      0.15      0.00
    2   16    2      5.08      0.00
    2   16    4      2.89      0.00
    2   16    6     -3.03      0.00
    2   16    8     -0.96      0.00
    2   16   10      0.93      0.00
    2   16   12     -2.17      0.00
    2   16   14      0.46      0.00
    3   16    1     -1.63      0.00
    3   16    3      2.49      0.00
    3   16    5      0.83      0.00
    3   16    7      2.07      0.00
    3   16    9     -1.19      0.00
    3   16   11      1.91      0.00
    3   16   13     -3.28      0.00
    4   16    0     -0.36      0.00
    4   16    2      0.10      0.00
    4   16    4     -2.66      0.00
    4   16    6      0.88      0.00
    4   16    8     -0.82      0.00
    4   16   10     -0.06      0.00
    4   16   12      0.64      0.00
    5   16    1     -7.43      0.00
    5   16    3      1.15      0.00
    5   16    5      1.97      0.00
    5   16    7     -3.79      0.00
    5   16    9      1.60      0.00
    5   16   11     -0.97      0.00
    6   16    0     -0.62      0.00
    6   16    2     -1.89      0.00
    6   16    4     -1.34      0.00
    6   16    6      0.84      0.00
    6   16    8     -1.87      0.00
    6   16   10     -2.10      0.00
    6   16   12      0.67      0.00
    7   16    1      0.44      0.00
    7   16    3      3.17      0.00
    7   16    5      7.94      0.00
    7   16    7      3.84      0.00
    7   16    9      0.44      0.00
    7   16   11      3.40      0.00
    8   16    0      0.98      0.00
    8   16    2      2.32      0.00
    8   16    4      1.78      0.00
    8   16    6      1.82      0.00
    8   16    8      3.14      0.00
    9   16    1     -2.79      0.00
    9   16    3     -0.29      0.00
    9   16    5      0.23      0.00
    9   16    7      4.55      0.00
   10   16    0      3.95      0.00
   10   16    2      1.66      0.00
   10   16    4     -0.88      0.00
   10   16    6     -0.30      0.00
   11   16    1      2.60      0.00
    1   17    0      0.51      0.00
    1   17    2     -0.57      0.00
    1   17    4     -1.54      0.00
    1   17    6     -2.31      0.00
    1   17    8     -0.33      0.00
    1   17   10     -5.41      0.00
    1   17   12     -0.12      0.00
    2   17    1     -1.61      0.00
    2   17    3     -1.81      0.00
    2   17    5     -1.58      0.00
    2   17    7     -2.18      0.00
    2   17    9     -1.39      0.00
    2   17   11     -2.02      0.00
    3   17    0     -5.89      0.00
    3   17    2     -6.43      0.00
    3   17    4      0.19      0.00
    3   17    6      0.28      0.00
    3   17    8     -0.67      0.00
    3   17   10     -3.15      0.00
    4   17    1      1.07      0.00
    4   17    3     -3.90      0.00
    4   17    5      2.79      0.00
    4   17    7      5.65      0.00
    4   17    9     -4.22      0.00
    4   17   11      5.12      0.00
    5   17    0      1.91      0.00
    5   17    2     -1.43      0.00
    5   17    4      3.81      0.00
    5   17    6     -1.15      0.00
    5   17    8      0.06      0.00
    5   17   10     -3.09      0.00
    6   17    1      3.37      0.00
    6   17    3     -0.71      0.00
    6   17    5     -4.45      0.00
    6   17    7      4.40      0.00
    6   17    9      4.47      0.00
    7   17    0      1.82      0.00
    7   17    2     -0.25      0.00
    7   17    4     -3.14      0.00
    7   17    6      0.19      0.00
    7   17    8     -0.30      0.00
    8   17    1      1.90      0.00
    8   17    3      1.51      0.00
    8   17    5     -3.08      0.00
    9   17    0     -0.32      0.00
    9   17    2      1.69      0.00
    9   17    4     -0.35      0.00
    0   18    0      2.32      0.00
    0   18    2     -3.91      0.00
    0   18    4      2.28      0.00
    0   18    6      4.99      0.00
    0   18    8     -0.40      0.00
    1   18    1     -1.76      0.00
    1   18    3     -3.62      0.00
    1   18    5      5.45      0.00
    1   18    7      1.04      0.00
    1   18    9      5.54      0.00
    2   18    0      5.78      0.00
    2   18    2      0.28      0.00
    2   18    4     -0.51      0.00
    2   18    6      1.25      0.00
    2   18    8      3.84      0.00
    3   18    1      3.73      0.00
    3   18    3      3.80      0.00
    3   18    5      0.83      0.00
    3   18    7     -3.13      0.00
    4   18    0      3.24      0.00
    4   18    2      4.58      0.00
    4   18    4      1.45      0.00
    4   18    6      2.65      0.00
    4   18    8      2.84      0.00
    5   18    1      1.35      0.00
    5   18    3      2.38      0.00
    5   18    5     -1.57      0.00
    5   18    7     -4.05      0.00
    6   18    0     -2.12      0.00
    6   18    2      2.37      0.00
    6   18    4     -1.72      0.00
    7   18    1      3.78      0.00
    7   18    3      0.21      0.00
    1   19    0     -6.15      0.00
    1   19    2      2.92      0.00
    1   19    4     -0.42      0.00
    2   19    1      0.04      0.00
    2   19    3      3.58      0.00
    2   19    5     -5.11      0.00
    3   19    0     -1.31      0.00
    3   19    2      2.02      0.00
    3   19    4     -3.06      0.00
    4   19    1     -4.88      0.00
    1    1    0   -245.26      0.00
    0    2    0     -9.46      0.00
    0    0    2    -84.12      0.00
    1    1    2    -12.44      0.00
    0    2    2     78.94      0.00
    1    3    2    -39.44      0.00
   11   16    3      1.40      0.00
    4   19    3     -2.37      0.00
   12   15    5      3.13      0.00
    6   18    6     -3.78      0.00
    1   19    6     -0.62      0.00
    8   17    7     -3.44      0.00
   11   15    8      2.30      0.00
    3   18    9      1.93      0.00
    8   16   10     -2.58      0.00
    0   18   10      4.15      0.00
   10   14   12      0.76      0.00
    9   14   13      4.28      0.00
    5   16   13     -2.80      0.00
    7   14   15      2.66      0.00
    1   15   16     -3.89      0.00
    6   13   17      1.58      0.00
    3   14   17     -5.25      0.00
    6   10   20     -3.06      0.00
    7    8   21     -3.04      0.00
    5    6   23     -4.32      0.00
    4    4   24     -1.96      0.00
    0    0    0      0.00      0.00
# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.020  0.322  0.240      2209       609 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
  _platon_missing_refln_index_h
  _platon_missing_refln_index_k
  _platon_missing_refln_index_l
  _platon_missing_refln_theta
    1    1    0     1.917
    0    2    0     2.712
    0    0    2     2.119
    1    1    2     2.858
    0    2    2     3.443
    1    3    2     4.787
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details

TITL Compound X
CELL   15.0210   15.0210   19.2220     90.00     90.00     90.00
SPGR I4/mcm
# Solvent Accessible Volume =    2257.6
# Electrons Found in S.A.V. =     602.5
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.360 0.857 0.157 !       3.49 eA-3
C102 0.500 1.000 0.000 !       2.71 eA-3
C103 0.184 0.424 0.110 !       2.37 eA-3
C104 0.669 0.163 0.216 !       2.17 eA-3
Q105 0.124 0.737 0.252 !       1.64 eA-3
C106 0.407 0.910 0.079 !       1.04 eA-3
C107 0.594 0.149 0.064 !       1.04 eA-3
Q108 0.500 0.507 0.156 !       1.01 eA-3
C109 0.104 0.391 0.005 !       0.89 eA-3
C110 0.115 0.386 0.213 !       0.88 eA-3
C111 0.845 0.654 0.077 !       0.86 eA-3
C112 0.702 0.087 0.184 !       0.85 eA-3
C113 0.916 0.688 0.046 !       0.80 eA-3
Q114 0.964 0.036 0.077 !       0.75 eA-3
C115 0.188 0.406 0.007 !       0.73 eA-3
Q116 0.250 0.889 0.015 !       0.72 eA-3
C117 0.610 0.027 0.090 !       0.71 eA-3
Q118 0.019 0.047-0.002 !       0.67 eA-3
Q119 0.215 0.531 0.136 !       0.66 eA-3
C120 1.000 0.500 0.250 !       0.66 eA-3
C121 0.356 0.861 0.012 !       0.66 eA-3
C122 0.717 0.062 0.000 !       0.64 eA-3
C123 0.047 0.549 0.203 !       0.63 eA-3
Q124 0.573 0.312 0.002 !       0.62 eA-3
C125 0.063 0.437-0.001 !       0.59 eA-3
Q126 0.800 0.707 0.075 !       0.57 eA-3
Q127 0.859 0.762 0.125 !       0.56 eA-3
Q128 0.264 0.642 0.095 !       0.52 eA-3
C129 0.718 0.027 0.033 !       0.52 eA-3
Q130 0.264 0.016-0.007 !       0.51 eA-3
C131 0.021 0.324 0.194 !       0.51 eA-3
Q132 0.500 0.500 0.250 !       0.50 eA-3
Q133 0.810 0.678 0.096 !       0.50 eA-3
Q134 0.085 0.987 0.199 !       0.50 eA-3
;
_iucr_refine_instructions_details 
;
TITL Compound X
REM EQIV $1 Y,-X,Z
REM EQIV $2 -Y,X,Z
REM FREE C4 C4_$1
REM FREE C4 C4_$2
REM FREE C5 C5_$1
REM FREE C5 C5_$2
CELL 0.71073 15.021 15.021 19.222 90 90 90
ZERR 4 0.0004 0.0004 0.0008 0 0 0
LATT 2
SYMM -Y,+X,+Z
SYMM -X,-Y,+Z
SYMM +Y,-X,+Z
SYMM +X,-Y,0.5-Z
SYMM -X,+Y,0.5-Z
SYMM +Y,+X,0.5-Z
SYMM -Y,-X,0.5-Z
SFAC C H O N Zn
UNIT 118 146.8 48.4 21.2 8
EQIV $1 +Y,-X,+Z
EQIV $2 -Y,+X,+Z
DFIX 1.38 N1 C3
FLAT O1 C1 C2 C3 N1
ISOR 0.01 0.01 C4 C5 N1
 
L.S. 5 0 21
PLAN  -10
SIZE 0.4 0.2 0.2
TEMP -123
FREE C5 C5_$1
FREE C5 C5_$2
FREE C4 C4_$1
FREE C4 C4_$2
GRID
BOND $H
CONF
MORE -1
ABIN
fmap 2
acta
MERG 2
SHEL 5.8 0
OMIT -3 180
OMIT 1 3 2
REM <olex2.extras>
REM <HklSrc "%.\\k14adb1_sq.hkl">
REM </olex2.extras>
 
WGHT    0.062000   15.689800
FVAR       0.11406
ZN1   5   10.000000   10.000000    0.076793    10.25000    0.02986    0.02986 =
         0.04497    0.00000    0.00000    0.00000
O1    3    0.120566    0.054423    0.057072    11.00000    0.05045    0.09601 =
         0.06022    0.04273   -0.01554   -0.03498
N1    4    0.245015    0.133330   -0.124492    10.15000    0.09240    0.10360 =
         0.11109    0.00545    0.00521   -0.02955
N2    4   10.000000   10.000000    0.182899    10.25000    0.02966    0.02966 =
         0.05161    0.00000    0.00000    0.00000
C1    1    0.150948    0.076639   10.000000    10.50000    0.03087    0.03337 =
         0.05116    0.00000    0.00000   -0.00063
C2    1    0.230096    0.138670   10.000000    10.50000    0.03139    0.02887 =
         0.04035    0.00000    0.00000    0.00105
C3    1    0.264977    0.169901   -0.061657    11.00000    0.04581    0.04991 =
         0.03036   -0.00644    0.00208   -0.01191
PART 1
C4    1    0.051728    0.075965    0.209229    10.35000    0.06524    0.04038 =
         0.04663   -0.00391    0.01130   -0.02554
AFIX  23
H4A   2    0.016253    0.131415    0.206682    10.35000   -1.20000
H4B   2    0.106798    0.083976    0.181634    10.35000   -1.20000
AFIX   0
PART 0
PART 2
C5    1    0.090167    0.019404    0.210410    10.40000    0.03692    0.08412 =
         0.05556    0.00220   -0.00211    0.00223
AFIX  23
H5A   2    0.101745    0.084286    0.210337    10.40000   -1.20000
H5B   2    0.136303   -0.010457    0.181979    10.40000   -1.20000
AFIX   0
HKLF 4
 
REM  Compound X
REM R1 =  0.0529 for     942 Fo > 4sig(Fo)  and  0.0806 for all    1356 data
REM     64 parameters refined using     21 restraints
 
END  
     
WGHT      0.0620     15.6954 

REM Highest difference peak  0.453,  deepest hole -0.408,  1-sigma level  0.072
Q1    1   0.2799  0.0357 -0.1373  11.00000  0.05    0.45
Q2    1   0.0000  0.0000  0.1617  10.25000  0.05    0.35
Q3    1   0.0992 -0.0954  0.0523  11.00000  0.05    0.32
Q4    1   0.2225  0.1706 -0.1684  11.00000  0.05    0.31
Q5    1   0.1307  0.0339  0.0395  11.00000  0.05    0.31
Q6    1   0.0000  0.0000  0.0000  10.12500  0.05    0.28
Q7    1   0.0080 -0.1137  0.0527  11.00000  0.05    0.28
Q8    1   0.0600  0.1246  0.1916  11.00000  0.05    0.27
Q9    1   0.2454  0.1456 -0.1871  11.00000  0.05    0.26
Q10   1   0.3693  0.1307  0.3514  10.50000  0.05    0.26

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0529 for 942 Fo > 4sig(Fo) and 0.0806 for all 40879 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.45, deepest hole -0.41
  REM Mean Shift 0, Max Shift 0.000.
  
  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0806
  REM R1_gt = 0.0529
  REM wR_ref = 0.1483
  REM GOOF = 1.071
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 40879
  REM Reflections_gt = 942
  REM Parameters = n/a
  REM Hole = -0.41
  REM Peak = 0.45
  REM Flack = n/a
  
  
;
_olex2_submission_special_instructions 'No special instructions were received'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

####################################################################### 
# 
# 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_s14adb5_sq
_database_code_depnum_ccdc_archive 'CCDC 1401473'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
_audit_creation_date             2015-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C88 H48 N9.6 O32 Zn8)'
_chemical_formula_sum            'C29.80 H38.60 N5 O10.60 Zn2'
_chemical_formula_weight         767.19
_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 0.0181 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      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   14.9813(3)
_cell_length_b                   14.9813(3)
_cell_length_c                   19.2011(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4309.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2685
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.4540
_cell_measurement_theta_min      4.6060
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
_exptl_special_details 
;
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1589
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.099
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14611
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.930
_diffrn_reflns_theta_min         5.473
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                1489
_reflns_number_total             2088
_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 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.067
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.117
_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     121
_refine_ls_number_reflns         2088
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.053
_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)+(0.1386P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2081
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
The asymmetric unit comprises two zinc centres (each with 25% occupancy), 
half of a dicarboxylate ligand and two dabco fragments (each comprising 
one nitrogen with 1/4 occupancy and 2 fractional occupancy (0.375) 
carbon atoms). Atoms with 25% occupancy are coincident with a 
crystallographic 4-fold axis. Some The dicarboxylate ligand is 
an average of 20% amino-BDC and 80% BDC. The amino group is disordered 
between C5 and C6 proportions of 65:35. This disorder precluded inclusion 
of hydrogen atoms in the model for  the ligand phenyl group. Associated 
C-N distances pertaining to these nitrogens were restrained to being 
similar and in the same plane as the other ligand atoms. Disorder was 
also prevalent with respect to the dabco carbon atoms which were each 
modelled (in the asymmetric) unit at 2 positions as indicated above. 
ADP restraints were also applied to assist convergence. There was 
evidence for some diffuse solvent in the lattice pores, but this 
could not be modelled credibly. Hence, it was treated via PLATON-
SQUEEZE. Based on the pre-SQUEEZE different Fourier electron density 
map, the findings from this algorithm and TGA results, 1.3 molecules 
of DMF has been included per metal centre in the empirical formula 
given here.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 N3A-C6 = N3-C5
 1.38 with sigma of 0.02
 N3A-C4 \\sim N3A-C5_$1 \\sim N3-C4 \\sim N3-C6_$1
 with sigma of 0.005
3. Restrained planarity
 C3, C4, C5, C6, N3, N3A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(N3) \\sim Ueq, Uanis(N3A) \\sim Ueq: with sigma of 0.015 and sigma
for terminal atoms of 0.01
5. Others
 Fixed Sof: C10(0.375) H10A(0.375) H10B(0.375) C7(0.375) H7A(0.375) H7B(0.375)
 C9(0.375) H9A(0.375) H9B(0.375) C8(0.375) H8A(0.375) H8B(0.375) N3A(0.065)
 N3(0.035)
6.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C7(H7A,H7B), C9(H9A,H9B), C8(H8A,H8B)
;
_atom_sites_solution_hydrogens   geom
_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 0.2500 0.2500 0.31887(5) 0.0186(3) Uani 1 4 d S T P A .
Zn2 Zn 0.2500 0.2500 0.16567(5) 0.0183(3) Uani 1 4 d S T P A .
N2 N 0.2500 0.2500 0.0589(3) 0.0192(12) Uani 1 4 d S T P . .
N1 N 0.2500 0.2500 0.4245(3) 0.0185(12) Uani 1 4 d S T P . .
O1 O 0.20914(18) 0.12268(16) 0.29864(13) 0.0340(6) Uani 1 1 d . . . . .
O2 O 0.18489(19) 0.13359(17) 0.18480(13) 0.0348(7) Uani 1 1 d . . . . .
C3 C 0.1740(2) 0.0967(2) 0.24321(17) 0.0248(7) Uani 1 1 d . . . . .
C10 C 0.3064(14) 0.1765(12) 0.0313(6) 0.047(3) Uani 0.375 1 d . U . A 2
H10A H 0.2808 0.1184 0.0456 0.057 Uiso 0.375 1 calc R . . A 2
H10B H 0.3671 0.1810 0.0514 0.057 Uiso 0.375 1 calc R . . A 2
C7 C 0.3194(14) 0.1878(15) 0.4522(7) 0.056(4) Uani 0.375 1 d . U . B 2
H7A H 0.3783 0.2035 0.4324 0.068 Uiso 0.375 1 calc R . . B 2
H7B H 0.3050 0.1259 0.4381 0.068 Uiso 0.375 1 calc R . . B 2
C4 C 0.1121(2) 0.0187(2) 0.24666(16) 0.0224(7) Uani 1 1 d D . . . .
C5 C 0.0834(2) -0.0134(2) 0.31125(17) 0.0292(8) Uani 1 1 d D . . . .
C6 C 0.0780(2) -0.0182(2) 0.18548(17) 0.0291(8) Uani 1 1 d D . . . .
C9 C 0.3401(8) 0.2385(17) 0.0322(6) 0.046(3) Uani 0.375 1 d . U . A 1
H9A H 0.3621 0.1779 0.0436 0.055 Uiso 0.375 1 calc R . . A 1
H9B H 0.3806 0.2826 0.0540 0.055 Uiso 0.375 1 calc R . . A 1
C8 C 0.3390(8) 0.2483(18) 0.4522(7) 0.049(3) Uani 0.375 1 d . U . B 1
H8A H 0.3747 0.2960 0.4299 0.059 Uiso 0.375 1 calc R . . B 1
H8B H 0.3671 0.1903 0.4407 0.059 Uiso 0.375 1 calc R . . B 1
N3A N 0.1136(19) 0.0062(19) 0.1235(7) 0.041(12) Uani 0.065 1 d D U . . .
N3 N 0.113(2) 0.027(2) 0.3700(7) 0.03(2) Uani 0.035 1 d D U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0195(4) 0.0195(4) 0.0170(5) 0.000 0.000 0.000
Zn2 0.0195(4) 0.0195(4) 0.0160(5) 0.000 0.000 0.000
N2 0.0208(19) 0.0208(19) 0.016(3) 0.000 0.000 0.000
N1 0.0174(19) 0.0174(19) 0.021(3) 0.000 0.000 0.000
O1 0.0434(16) 0.0284(14) 0.0301(13) 0.0051(11) -0.0119(12) -0.0099(12)
O2 0.0458(17) 0.0315(15) 0.0272(13) -0.0005(11) 0.0057(11) -0.0146(12)
C3 0.0248(18) 0.0190(17) 0.0306(17) 0.0014(12) -0.0004(13) -0.0023(14)
C10 0.068(9) 0.058(9) 0.016(5) 0.003(6) 0.000(7) 0.050(7)
C7 0.064(9) 0.068(9) 0.037(6) 0.011(7) 0.007(7) 0.058(7)
C4 0.0247(17) 0.0216(16) 0.0210(15) -0.0006(12) -0.0018(12) -0.0033(13)
C5 0.0314(19) 0.035(2) 0.0208(15) -0.0005(14) -0.0036(13) -0.0053(16)
C6 0.0328(19) 0.034(2) 0.0200(15) -0.0032(14) 0.0031(14) -0.0074(16)
C9 0.018(5) 0.096(10) 0.024(5) 0.009(8) 0.005(4) 0.006(7)
C8 0.023(5) 0.095(10) 0.029(6) 0.002(8) 0.000(4) -0.011(7)
N3A 0.041(14) 0.035(14) 0.048(15) -0.006(10) -0.005(10) -0.007(10)
N3 0.03(2) 0.04(2) 0.04(2) 0.002(10) 0.004(10) -0.004(10)

_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 Zn2 2.9418(12) . ?
Zn1 N1 2.029(6) . ?
Zn1 O1 2.041(2) 2 ?
Zn1 O1 2.041(2) . ?
Zn1 O1 2.041(2) 3 ?
Zn1 O1 2.041(2) 4 ?
Zn2 N2 2.050(6) . ?
Zn2 O2 2.032(2) 2 ?
Zn2 O2 2.032(2) . ?
Zn2 O2 2.032(2) 4 ?
Zn2 O2 2.032(2) 3 ?
N2 C10 1.486(11) . ?
N2 C10 1.486(11) 4 ?
N2 C10 1.486(11) 3 ?
N2 C10 1.486(11) 2 ?
N2 C9 1.454(11) 3 ?
N2 C9 1.454(11) 4 ?
N2 C9 1.454(11) 2 ?
N2 C9 1.454(11) . ?
N1 C7 1.494(11) 2 ?
N1 C7 1.494(11) . ?
N1 C7 1.494(11) 4 ?
N1 C7 1.494(11) 3 ?
N1 C8 1.435(13) 2 ?
N1 C8 1.435(13) 3 ?
N1 C8 1.435(13) . ?
N1 C8 1.435(13) 4 ?
O1 C3 1.249(4) . ?
O2 C3 1.261(4) . ?
C3 C4 1.493(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C7 1.522(18) 15_665 ?
C7 C10 1.522(18) 15_666 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C4 C5 1.399(4) . ?
C4 C6 1.396(4) . ?
C5 C6 1.376(5) 8 ?
C5 N3 1.356(15) . ?
C6 C5 1.376(5) 8 ?
C6 N3A 1.355(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.549(18) 14_565 ?
C8 C9 1.549(18) 14_566 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 Zn2 180.0 . . ?
N1 Zn1 O1 100.98(7) . 2 ?
N1 Zn1 O1 100.98(7) . 3 ?
N1 Zn1 O1 100.98(7) . 4 ?
N1 Zn1 O1 100.98(7) . . ?
O1 Zn1 Zn2 79.02(7) 4 . ?
O1 Zn1 Zn2 79.02(7) . . ?
O1 Zn1 Zn2 79.02(7) 2 . ?
O1 Zn1 Zn2 79.02(7) 3 . ?
O1 Zn1 O1 87.92(3) 2 . ?
O1 Zn1 O1 158.05(15) 3 . ?
O1 Zn1 O1 87.92(3) 3 4 ?
O1 Zn1 O1 87.92(3) 3 2 ?
O1 Zn1 O1 158.04(15) 4 2 ?
O1 Zn1 O1 87.92(3) 4 . ?
N2 Zn2 Zn1 180.0 . . ?
O2 Zn2 Zn1 79.58(7) 4 . ?
O2 Zn2 Zn1 79.58(7) . . ?
O2 Zn2 Zn1 79.58(7) 2 . ?
O2 Zn2 Zn1 79.58(7) 3 . ?
O2 Zn2 N2 100.42(7) 2 . ?
O2 Zn2 N2 100.42(7) 4 . ?
O2 Zn2 N2 100.42(7) 3 . ?
O2 Zn2 N2 100.42(7) . . ?
O2 Zn2 O2 159.16(15) 3 . ?
O2 Zn2 O2 88.13(3) 3 4 ?
O2 Zn2 O2 88.13(3) 3 2 ?
O2 Zn2 O2 88.13(3) 2 . ?
O2 Zn2 O2 88.13(3) 4 . ?
O2 Zn2 O2 159.16(15) 2 4 ?
C10 N2 Zn2 110.9(5) 2 . ?
C10 N2 Zn2 110.9(5) . . ?
C10 N2 Zn2 110.9(5) 3 . ?
C10 N2 Zn2 110.9(5) 4 . ?
C10 N2 C10 138.3(9) 4 2 ?
C10 N2 C10 82.7(3) 3 4 ?
C10 N2 C10 82.7(3) 2 . ?
C10 N2 C10 138.3(9) 3 . ?
C10 N2 C10 82.7(3) 4 . ?
C10 N2 C10 82.7(3) 3 2 ?
C9 N2 Zn2 110.7(5) 3 . ?
C9 N2 Zn2 110.7(5) 2 . ?
C9 N2 Zn2 110.7(5) 4 . ?
C9 N2 Zn2 110.7(5) . . ?
C9 N2 C9 82.9(3) 2 . ?
C9 N2 C9 82.9(3) 3 4 ?
C9 N2 C9 138.7(10) 3 . ?
C9 N2 C9 82.9(3) 3 2 ?
C9 N2 C9 138.7(10) 4 2 ?
C9 N2 C9 82.9(3) 4 . ?
C7 N1 Zn1 110.9(6) 4 . ?
C7 N1 Zn1 110.9(6) 2 . ?
C7 N1 Zn1 110.9(6) 3 . ?
C7 N1 Zn1 110.9(6) . . ?
C7 N1 C7 82.7(4) 3 2 ?
C7 N1 C7 138.2(11) 3 . ?
C7 N1 C7 138.2(11) 2 4 ?
C7 N1 C7 82.7(4) 4 . ?
C7 N1 C7 82.7(4) 3 4 ?
C7 N1 C7 82.7(4) 2 . ?
C8 N1 Zn1 111.7(6) 2 . ?
C8 N1 Zn1 111.7(6) 4 . ?
C8 N1 Zn1 111.7(6) . . ?
C8 N1 Zn1 111.7(6) 3 . ?
C8 N1 C8 82.1(4) 4 3 ?
C8 N1 C8 82.1(4) 2 . ?
C8 N1 C8 136.6(11) . 3 ?
C8 N1 C8 136.6(11) 2 4 ?
C8 N1 C8 82.1(4) . 4 ?
C8 N1 C8 82.1(4) 2 3 ?
C3 O1 Zn1 125.4(2) . . ?
C3 O2 Zn2 126.8(2) . . ?
O1 C3 O2 124.6(3) . . ?
O1 C3 C4 117.9(3) . . ?
O2 C3 C4 117.5(3) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 C7 110.9(8) . 15_665 ?
H10A C10 H10B 108.0 . . ?
C7 C10 H10A 109.5 15_665 . ?
C7 C10 H10B 109.5 15_665 . ?
N1 C7 C10 110.4(8) . 15_666 ?
N1 C7 H7A 109.6 . . ?
N1 C7 H7B 109.6 . . ?
C10 C7 H7A 109.6 15_666 . ?
C10 C7 H7B 109.6 15_666 . ?
H7A C7 H7B 108.1 . . ?
C5 C4 C3 120.0(3) . . ?
C6 C4 C3 120.0(3) . . ?
C6 C4 C5 119.8(3) . . ?
C6 C5 C4 120.1(3) 8 . ?
N3 C5 C4 118.9(4) . . ?
N3 C5 C6 120.5(4) . 8 ?
C5 C6 C4 120.0(3) 8 . ?
N3A C6 C4 119.3(4) . . ?
N3A C6 C5 120.5(4) . 8 ?
N2 C9 H9A 109.9 . . ?
N2 C9 H9B 109.9 . . ?
N2 C9 C8 108.9(8) . 14_565 ?
H9A C9 H9B 108.3 . . ?
C8 C9 H9A 109.9 14_565 . ?
C8 C9 H9B 109.9 14_565 . ?
N1 C8 C9 112.0(9) . 14_566 ?
N1 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8A 109.2 14_566 . ?
C9 C8 H8B 109.2 14_566 . ?
H8A C8 H8B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C7 C10 175.8(15) . . . 15_666 ?
Zn1 N1 C8 C9 172.0(15) . . . 14_566 ?
Zn1 O1 C3 O2 25.1(5) . . . . ?
Zn1 O1 C3 C4 -152.4(2) . . . . ?
Zn2 N2 C10 C7 -175.7(15) . . . 15_665 ?
Zn2 N2 C9 C8 -172.4(14) . . . 14_565 ?
Zn2 O2 C3 O1 -6.7(6) . . . . ?
Zn2 O2 C3 C4 170.8(2) . . . . ?
O1 C3 C4 C5 10.7(5) . . . . ?
O1 C3 C4 C6 -173.8(3) . . . . ?
O2 C3 C4 C5 -167.0(3) . . . . ?
O2 C3 C4 C6 8.5(5) . . . . ?
C3 C4 C5 C6 172.1(3) . . . 8 ?
C3 C4 C5 N3 0(2) . . . . ?
C3 C4 C6 C5 -172.7(3) . . . 8 ?
C3 C4 C6 N3A 12(2) . . . . ?
C10 N2 C10 C7 74.7(15) 4 . . 15_665 ?
C10 N2 C10 C7 4.3(15) 3 . . 15_665 ?
C10 N2 C10 C7 -66.1(15) 2 . . 15_665 ?
C10 N2 C9 C8 -73.8(16) 2 . . 14_565 ?
C10 N2 C9 C8 89.0(18) . . . 14_565 ?
C10 N2 C9 C8 56.9(17) 4 . . 14_565 ?
C10 N2 C9 C8 -41.9(17) 3 . . 14_565 ?
C7 N1 C7 C10 -4.2(15) 3 . . 15_666 ?
C7 N1 C7 C10 66.1(15) 2 . . 15_666 ?
C7 N1 C7 C10 -74.6(15) 4 . . 15_666 ?
C7 N1 C8 C9 -91(2) . . . 14_566 ?
C7 N1 C8 C9 73.6(17) 2 . . 14_566 ?
C7 N1 C8 C9 37.8(17) 3 . . 14_566 ?
C7 N1 C8 C9 -59.8(17) 4 . . 14_566 ?
C5 C4 C6 C5 2.8(5) . . . 8 ?
C5 C4 C6 N3A -172.6(19) . . . . ?
C6 C4 C5 C6 -3.4(5) . . . 8 ?
C6 C4 C5 N3 -176(2) . . . . ?
C9 N2 C10 C7 -77.6(18) . . . 15_665 ?
C9 N2 C10 C7 -45.1(17) 2 . . 15_665 ?
C9 N2 C10 C7 53.9(17) 3 . . 15_665 ?
C9 N2 C10 C7 86.2(17) 4 . . 15_665 ?
C9 N2 C9 C8 7.6(14) 3 . . 14_565 ?
C9 N2 C9 C8 -62.9(15) 2 . . 14_565 ?
C9 N2 C9 C8 78.2(14) 4 . . 14_565 ?
C8 N1 C7 C10 -83.8(18) 4 . . 15_666 ?
C8 N1 C7 C10 -49.7(17) 3 . . 15_666 ?
C8 N1 C7 C10 76.9(19) . . . 15_666 ?
C8 N1 C7 C10 47.2(17) 2 . . 15_666 ?
C8 N1 C8 C9 -8.0(15) 3 . . 14_566 ?
C8 N1 C8 C9 -77.7(15) 4 . . 14_566 ?
C8 N1 C8 C9 61.7(16) 2 . . 14_566 ?

# Solvent Accessible Volume = 2276.9
# Electrons Found in S.A.V. = 740.1
# Note: Atoms in Void as Cxxx and Qxxx all others
_shelx_fab_checksum              6428
_shelx_fab_file                  
;
    0    0    4      0.43      0.00
    0    0    6     84.09      0.00
    0    0    8     93.59      0.00
    0    0   16      2.83      0.00
    0    0   18     -0.58      0.00
    0    0   20      2.17      0.00
    0    0   22      4.12      0.00
    0    1    2      0.16      0.00
    0    1    4      3.87      0.00
    0    1    6     10.42      0.00
    0    1    8      7.61      0.00
    0    1   10      3.75      0.00
    0    1   16      2.77      0.00
    0    1   18      0.75      0.00
    0    1   20     -0.07      0.00
    0    1   22      0.65      0.00
    1    1    2     45.78      0.00
    1    1    4    -17.99      0.00
    1    1    6     -4.87      0.00
    1    1    8     15.51      0.00
    1    1   10      0.06      0.00
    1    1   16     -2.02      0.00
    1    1   18     -1.68      0.00
    1    1   20     -0.96      0.00
    1    1   22      1.30      0.00
    0    2    2     82.25      0.00
    0    2    4     31.38      0.00
    0    2    6     49.29      0.00
    0    2    8     24.59      0.00
    0    2   10     16.23      0.00
    0    2   16      2.38      0.00
    0    2   18      1.38      0.00
    0    2   20      3.41      0.00
    0    2   22      0.97      0.00
    1    2    1   -159.16      0.00
    1    2    2     -0.30      0.00
    1    2    3   -127.59      0.00
    1    2    4      2.96      0.00
    1    2    5      6.74      0.00
    1    2    6     11.19      0.00
    1    2    7     -3.53      0.00
    1    2    8      7.38      0.00
    1    2    9    -22.58      0.00
    1    2   10      3.06      0.00
    1    2   11    -13.05      0.00
    1    2   15     -1.83      0.00
    1    2   16      2.92      0.00
    1    2   17      1.00      0.00
    1    2   18      0.63      0.00
    1    2   19      3.15      0.00
    1    2   20     -0.29      0.00
    1    2   21      0.77      0.00
    1    2   22      0.89      0.00
    1    2   23     -1.41      0.00
    2    2    0    -35.31      0.00
    2    2    2     13.77      0.00
    2    2    4     76.35      0.00
    2    2    6    -11.65      0.00
    2    2    8    -13.93      0.00
    2    2   10      1.00      0.00
    2    2   16     -3.45      0.00
    2    2   18      1.78      0.00
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    2    2   22     -0.18      0.00
    0    3    2      4.43      0.00
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    0    3    8      3.77      0.00
    0    3   10      3.87      0.00
    0    3   12      7.64      0.00
    0    3   16     -2.02      0.00
    0    3   18     -0.43      0.00
    0    3   20      0.66      0.00
    0    3   22     -0.46      0.00
    1    3    0    140.15      0.00
    1    3    1     16.97      0.00
    1    3    4    -51.98      0.00
    1    3    5     21.40      0.00
    1    3    6      9.41      0.00
    1    3    7      9.21      0.00
    1    3    8     11.25      0.00
    1    3    9      4.00      0.00
    1    3   10      5.56      0.00
    1    3   11      3.41      0.00
    1    3   15      1.94      0.00
    1    3   16     -1.07      0.00
    1    3   17      0.04      0.00
    1    3   18     -2.07      0.00
    1    3   19      0.51      0.00
    1    3   20      1.87      0.00
    1    3   21      0.32      0.00
    1    3   22      1.38      0.00
    1    3   23     -2.26      0.00
    2    3    1    -64.98      0.00
    2    3    2      2.60      0.00
    2    3    3    -33.92      0.00
    2    3    4      1.97      0.00
    2    3    5     19.49      0.00
    2    3    6      3.81      0.00
    2    3    7     22.47      0.00
    2    3    8      4.25      0.00
    2    3    9     11.77      0.00
    2    3   10      2.14      0.00
    2    3   11      3.25      0.00
    2    3   12     -0.06      0.00
    2    3   14      1.63      0.00
    2    3   15      2.41      0.00
    2    3   16     -0.48      0.00
    2    3   17      3.15      0.00
    2    3   18     -0.67      0.00
    2    3   19      2.37      0.00
    2    3   20     -0.06      0.00
    2    3   21      1.52      0.00
    2    3   22      0.69      0.00
    2    3   23     -1.13      0.00
    3    3    0     79.88      0.00
    3    3    2     47.19      0.00
    3    3    4     39.14      0.00
    3    3    6    -14.81      0.00
    3    3    8     -3.46      0.00
    3    3   10      6.66      0.00
    3    3   12      0.05      0.00
    3    3   14     -8.79      0.00
    3    3   16     -8.05      0.00
    3    3   18      1.89      0.00
    3    3   20      4.61      0.00
    3    3   22      0.08      0.00
    0    4    0    -99.55      0.00
    0    4    4     46.37      0.00
    0    4    6     14.30      0.00
    0    4    8      6.67      0.00
    0    4   10     -9.73      0.00
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    0    4   14      8.55      0.00
    0    4   16      4.42      0.00
    0    4   18      2.24      0.00
    0    4   20     -2.95      0.00
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    1    4    1     17.42      0.00
    1    4    2     -0.32      0.00
    1    4    3    -14.86      0.00
    1    4    4      5.80      0.00
    1    4    5    -38.51      0.00
    1    4    6      9.10      0.00
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    1    4    8      5.79      0.00
    1    4    9      1.37      0.00
    1    4   10      2.25      0.00
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    1    4   14      1.70      0.00
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    1    4   18      0.18      0.00
    1    4   19      1.99      0.00
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    1    4   23      0.03      0.00
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    2    4    3      4.25      0.00
    2    4    4    -34.56      0.00
    2    4    5      8.53      0.00
    2    4    6    -19.33      0.00
    2    4    7      0.37      0.00
    2    4    8    -21.97      0.00
    2    4    9     -0.23      0.00
    2    4   10     -7.46      0.00
    2    4   11     -1.06      0.00
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    2    4   15      1.16      0.00
    2    4   16     -0.24      0.00
    2    4   17     -0.75      0.00
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    2    4   20     -2.05      0.00
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    2    4   22      0.15      0.00
    3    4    1     61.09      0.00
    3    4    2      3.00      0.00
    3    4    3     42.61      0.00
    3    4    4      1.95      0.00
    3    4    5    -38.44      0.00
    3    4    6      1.42      0.00
    3    4    7    -16.53      0.00
    3    4    8      2.51      0.00
    3    4    9     11.91      0.00
    3    4   10      1.06      0.00
    3    4   11     -1.83      0.00
    3    4   12     -0.63      0.00
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    3    4   14      0.71      0.00
    3    4   15      2.34      0.00
    3    4   16     -1.74      0.00
    3    4   17      3.26      0.00
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    2    5    3    -35.90      0.00
    2    5    4      1.10      0.00
    2    5    5    -17.04      0.00
    2    5    6      2.03      0.00
    2    5    7     16.15      0.00
    2    5    8     -0.23      0.00
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    2    5   10     -1.64      0.00
    2    5   11     -2.04      0.00
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    2    5   13     -4.44      0.00
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    2    5   15      2.14      0.00
    2    5   16      0.51      0.00
    2    5   17      6.60      0.00
    2    5   18     -0.96      0.00
    2    5   19      3.74      0.00
    2    5   20     -1.34      0.00
    2    5   21     -0.45      0.00
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    3    5    3     -4.70      0.00
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    3    5    6      7.38      0.00
    3    5    7      1.95      0.00
    3    5    8    -13.60      0.00
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    3    5   11     -0.97      0.00
    3    5   12     -7.13      0.00
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    3    5   14     -4.14      0.00
    3    5   15      0.84      0.00
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    3    5   17      0.30      0.00
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    4    5    1     25.42      0.00
    4    5    2     -0.27      0.00
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    4    5    6     -1.47      0.00
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    4    5   17      5.08      0.00
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    5    6    1    -15.89      0.00
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    3   11   19      0.26      0.00
    4   11   19     -0.23      0.00
    5   11   19     -0.57      0.00
    6   11   19      1.59      0.00
    1   12   19     -1.12      0.00
    2   12   19     -0.63      0.00
    3   12   19     -0.58      0.00
    4   12   19     -0.73      0.00
    7    7   20      3.41      0.00
    6    8   20     -2.28      0.00
    7    8   20      0.51      0.00
    8    8   20      0.21      0.00
    5    9   20      1.73      0.00
    6    9   20      0.18      0.00
    7    9   20     -0.33      0.00
    0   10   20     -0.37      0.00
    1   10   20      4.67      0.00
    2   10   20     -4.73      0.00
    3   10   20     -3.69      0.00
    4   10   20      0.82      0.00
    5   10   20      2.68      0.00
    6   10   20     -0.37      0.00
    0   11   20     -1.75      0.00
    1   11   20     -0.29      0.00
    2   11   20      1.29      0.00
    3   11   20     -2.45      0.00
    4   11   20     -1.22      0.00
    5    7   21      2.28      0.00
    6    7   21      0.57      0.00
    3    8   21     -1.29      0.00
    4    8   21     -4.79      0.00
    5    8   21      0.27      0.00
    6    8   21      1.33      0.00
    7    8   21      1.90      0.00
    1    9   21     -0.55      0.00
    2    9   21     -1.06      0.00
    3    9   21      1.99      0.00
    4    9   21     -1.37      0.00
    5    9   21     -3.07      0.00
    1   10   21      0.54      0.00
    2   10   21      0.39      0.00
    3   10   21     -0.22      0.00
    5    5   22      2.19      0.00
    4    6   22      0.38      0.00
    5    6   22     -0.50      0.00
    6    6   22      2.53      0.00
    0    7   22     -3.57      0.00
    1    7   22      0.77      0.00
    2    7   22      1.39      0.00
    3    7   22     -3.24      0.00
    4    7   22      0.51      0.00
    5    7   22     -1.07      0.00
    6    7   22     -0.60      0.00
    0    8   22     -1.69      0.00
    1    8   22     -1.89      0.00
    2    8   22      3.03      0.00
    3    8   22      0.42      0.00
    4    8   22     -0.20      0.00
    0    9   22      0.61      0.00
    1    9   22     -1.73      0.00
    2    9   22      0.28      0.00
    2    4   23     -2.23      0.00
    3    4   23     -0.16      0.00
    1    5   23      1.14      0.00
    2    5   23     -0.28      0.00
    3    5   23      0.33      0.00
    4    5   23     -0.06      0.00
    1    6   23     -0.22      0.00
    2    6   23     -0.71      0.00
    3    6   23      0.05      0.00
    4    6   23      0.92      0.00
    5    6   23     -1.00      0.00
    1    7   23      0.59      0.00
    2    7   23     -1.29      0.00
    3    7   23     -0.65      0.00
    0    0    0      0.00      0.00
# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.002  0.002  0.002      2220       754 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
  _platon_missing_refln_index_h
  _platon_missing_refln_index_k
  _platon_missing_refln_index_l
  _platon_missing_refln_theta
    1    1    0     4.173
    0    2    0     5.907
    0    0    2     4.606
    1    3    2    10.455
    0    4    2    12.764
    1    3    3    11.681
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details
;
_iucr_refine_instructions_details 
;
TITL s14adb5 in P4/ncc
REM 20:80 ratio NH2-BDC:BDC
CELL 1.54184 14.981335 14.981335 19.201084 90 90 90
ZERR 4 0.000291 0.000291 0.000556 0 0 0
LATT 1
SYMM 0.5-Y,+X,+Z
SYMM 0.5-X,0.5-Y,+Z
SYMM +Y,0.5-X,+Z
SYMM 0.5+X,-Y,0.5-Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+Y,0.5+X,0.5-Z
SYMM -Y,-X,0.5-Z
SFAC C H N O Zn
UNIT 119.2 154.4 20 42.4 8
EQIV $1 -Y,-X,0.5-Z
EQIV $2 0.5-Y,+X,+Z
EQIV $3 +Y,0.5-X,+Z
DFIX 1.38 N3A C6 N3 C5
SADI 0.005 N3A C4 N3A C5_$1 N3 C4 N3 C6_$1
FLAT C3 C4 C5 C6 N3 N3A
ISOR 0.015 0.01 C9 C10 C7 C8 N3 N3A
 
L.S. 10 0 53
PLAN  3
SIZE 0.163 0.129 0.099
TEMP -123
FREE C7 C7_$3
FREE C7 C7_$2
FREE C7 C7_$1
FREE C10 C10_$3
FREE C10 C10_$2
FREE C10 C10_$1
FREE C9 C9_$3
FREE C9 C9_$2
FREE C9 C9_$1
FREE C8 C8_$3
FREE C8 C8_$2
FREE C8 C8_$1
GRID
BOND $H
CONF
MORE -1
ABIN
fmap 2
acta
MERG 2
SHEL 50 0
OMIT 1 3 2
OMIT 1 3 3
OMIT 1 8 5
OMIT 0 4 2
OMIT 4 6 4
OMIT 1 2 5
REM <olex2.extras>
REM <HklSrc "%.\\s14adb5.hkl">
REM </olex2.extras>
 
WGHT    0.138600
FVAR       2.56577
ZN1   5    0.250000    0.250000    0.318875    10.25000    0.01945    0.01945 =
         0.01698    0.00000    0.00000    0.00000
ZN2   5    0.250000    0.250000    0.165667    10.25000    0.01948    0.01948 =
         0.01602    0.00000    0.00000    0.00000
N2    3    0.250000    0.250000    0.058883    10.25000    0.02082    0.02082 =
         0.01599    0.00000    0.00000    0.00000
N1    3    0.250000    0.250000    0.424523    10.25000    0.01745    0.01745 =
         0.02066    0.00000    0.00000    0.00000
O1    4    0.209144    0.122679    0.298640    11.00000    0.04343    0.02838 =
         0.03014    0.00511   -0.01194   -0.00987
O2    4    0.184887    0.133587    0.184802    11.00000    0.04581    0.03153 =
         0.02718   -0.00050    0.00568   -0.01461
C3    1    0.174041    0.096720    0.243209    11.00000    0.02483    0.01896 =
         0.03061    0.00136   -0.00039   -0.00228
PART 2
C10   1    0.306427    0.176480    0.031334    10.37500    0.06757    0.05774 =
         0.01629    0.00347   -0.00041    0.04952
AFIX  23
H10A  2    0.280796    0.118362    0.045555    10.37500   -1.20000
H10B  2    0.367137    0.181041    0.051384    10.37500   -1.20000
AFIX   0
C7    1    0.319368    0.187818    0.452248    10.37500    0.06370    0.06779 =
         0.03729    0.01069    0.00714    0.05803
AFIX  23
H7A   2    0.378288    0.203484    0.432357    10.37500   -1.20000
H7B   2    0.304960    0.125914    0.438137    10.37500   -1.20000
AFIX   0
PART 0
C4    1    0.112137    0.018735    0.246658    11.00000    0.02469    0.02157 =
         0.02099   -0.00063   -0.00183   -0.00332
C5    1    0.083358   -0.013420    0.311246    11.00000    0.03144    0.03522 =
         0.02084   -0.00049   -0.00361   -0.00534
C6    1    0.077985   -0.018192    0.185477    11.00000    0.03282    0.03443 =
         0.01998   -0.00321    0.00314   -0.00743
PART 1
C9    1    0.340083    0.238493    0.032175    10.37500    0.01798    0.09580 =
         0.02404    0.00891    0.00463    0.00625
AFIX  23
H9A   2    0.362128    0.177935    0.043577    10.37500   -1.20000
H9B   2    0.380565    0.282621    0.053977    10.37500   -1.20000
AFIX   0
C8    1    0.338973    0.248253    0.452173    10.37500    0.02283    0.09519 =
         0.02921    0.00160   -0.00012   -0.01099
AFIX  23
H8A   2    0.374668    0.296015    0.429946    10.37500   -1.20000
H8B   2    0.367120    0.190312    0.440668    10.37500   -1.20000
AFIX   0
PART 0
N3A   3    0.113561    0.006209    0.123454    10.06500    0.04143    0.03452 =
         0.04779   -0.00613   -0.00546   -0.00695
N3    3    0.112695    0.027317    0.370028    10.03500    0.03139    0.03601 =
         0.03576    0.00180    0.00410   -0.00435
HKLF 4
 
REM  s14adb5 in P4/ncc
REM R1 =  0.0650 for    1489 Fo > 4sig(Fo)  and  0.0810 for all    2088 data
REM    121 parameters refined using     47 restraints
 
END  
     
WGHT      0.1387      0.0000 

REM Highest difference peak  2.067,  deepest hole -0.761,  1-sigma level  0.117
Q1    1   0.2500  0.2500  0.2009  10.25000  0.05    2.07
Q2    1   0.2500  0.2500  0.3581  10.25000  0.05    1.78
Q3    1   0.2500  0.2500  0.0952  10.25000  0.05    0.82

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0650 for 1489 Fo > 4sig(Fo) and 0.0810 for all 16057 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 2.07, deepest hole -0.76
  REM Mean Shift 0, Max Shift 0.000.
  
  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0810
  REM R1_gt = 0.0650
  REM wR_ref = 0.2081
  REM GOOF = 1.047
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 16057
  REM Reflections_gt = 1489
  REM Parameters = n/a
  REM Hole = -0.76
  REM Peak = 2.07
  REM Flack = n/a
  
  
;
_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_s14adb4_sq
_database_code_depnum_ccdc_archive 'CCDC 1401474'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
_audit_creation_date             2015-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C88 H56 N15.2 O32 Zn8)'
_chemical_formula_sum            'C22 H21.80 N3.80 O8 Zn2'
_chemical_formula_weight         598.17
_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 0.0181 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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.3434(4)
_cell_length_b                   14.7669(3)
_cell_length_c                   19.2363(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.7265(19)
_cell_angle_gamma                90
_cell_volume                     4343.63(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8256
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.5890
_cell_measurement_theta_min      5.7840
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.653
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    0.915
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabloid
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23630
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.823
_diffrn_reflns_theta_min         4.162
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       ?
_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                3429
_reflns_number_total             4259
_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 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4259
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.132
_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)+(0.0966P)²+4.7843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1702
_refine_special_details          
;
The asymmetric unit comprises one zinc centre, one dicarboxylate 
ligand and half of a dabco moiety. The dicarboxylic ligand is an 
average of 90% amino-BDC and 10% BDC. The amino group disordered 
between C7, C3 and C4 in a 40:10:40 ratio. C-N distances pertaining 
to these nitrogens were restrained to being similar. Disorder was 
also prevalent with respect to the three dabco carbon atoms which 
were each modelled at two positions in a 50:50 ratio. Some ADP 
restraints were applied to these fractional occupancy carbon atoms, 
to improve convergence. There was evidence for some diffuse solvent 
in the lattice pores, but this could not be modelled credibly. Hence, 
it was treated via PLATON-SQUEEZE. Based on the pre-SQUEEZE different 
Fourier electron density map, the findings from this algorithm and 
TGA results, 0.75 molecules of DMF has been included per metal centre 
in the empirical formula given here.
;

_atom_sites_solution_hydrogens   geom
_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 0.24269(2) 0.25080(2) 0.17309(2) 0.03529(17) Uani 1 1 d . . . . .
O1 O 0.12412(14) 0.19352(17) 0.18486(12) 0.0564(6) Uani 1 1 d . . . . .
O2 O 0.13746(15) 0.19414(18) 0.30077(12) 0.0604(7) Uani 1 1 d . . . . .
O3 O -0.18809(16) -0.12636(15) 0.31139(12) 0.0559(6) Uani 1 1 d . . . . .
O4 O -0.20325(17) -0.12697(16) 0.19577(12) 0.0592(6) Uani 1 1 d . . . . .
N1 N 0.24676(16) 0.25102(14) 0.06659(14) 0.0361(5) Uani 1 1 d . . . . .
N2 N -0.0072(7) 0.1020(7) 0.1191(4) 0.084(3) Uani 0.4 1 d D . P . .
N2A N -0.1029(6) 0.0123(7) 0.3749(4) 0.079(3) Uani 0.4 1 d D . P . .
N2B N 0.012(2) 0.133(2) 0.3666(12) 0.071(9) Uani 0.1 1 d D . P . .
C1 C 0.10030(18) 0.1708(2) 0.24306(15) 0.0430(6) Uani 1 1 d . . . . .
C2 C 0.02245(18) 0.11044(19) 0.24429(15) 0.0402(6) Uani 1 1 d . . . . .
C3 C -0.0074(2) 0.0862(2) 0.30810(16) 0.0500(7) Uani 1 1 d D . . . .
C4 C -0.0735(2) 0.0226(2) 0.31185(16) 0.0513(8) Uani 1 1 d D . . . .
C5 C -0.10947(19) -0.01839(19) 0.25091(15) 0.0402(6) Uani 1 1 d . . . . .
C6 C -0.0824(2) 0.0095(2) 0.18723(15) 0.0491(7) Uani 1 1 d . . . . .
H6 H -0.1093 -0.0160 0.1455 0.059 Uiso 1 1 calc R . . . .
C7 C -0.0176(2) 0.0732(2) 0.18319(15) 0.0515(8) Uani 1 1 d D . . . .
C8 C -0.17165(19) -0.0956(2) 0.25306(16) 0.0423(6) Uani 1 1 d . . . . .
C9 C 0.1913(7) 0.1785(7) 0.0345(4) 0.072(2) Uani 0.5 1 d . U P A 1
H9A H 0.1404 0.1643 0.0609 0.087 Uiso 0.5 1 calc R . P A 1
H9B H 0.2244 0.1227 0.0256 0.087 Uiso 0.5 1 calc R . P A 1
C10 C 0.3389(7) 0.2471(8) 0.0480(5) 0.080(3) Uani 0.5 1 d . U P A 1
H10A H 0.3780 0.2141 0.0828 0.096 Uiso 0.5 1 calc R . P A 1
H10B H 0.3634 0.3074 0.0384 0.096 Uiso 0.5 1 calc R . P A 1
C11 C 0.2138(8) 0.3379(6) 0.0337(4) 0.071(2) Uani 0.5 1 d . U P A 1
H11A H 0.2230 0.3904 0.0655 0.085 Uiso 0.5 1 calc R . P A 1
H11B H 0.1516 0.3343 0.0156 0.085 Uiso 0.5 1 calc R . P A 1
C9A C 0.1613(5) 0.2311(8) 0.0315(4) 0.067(2) Uani 0.5 1 d . U P A 2
H9AA H 0.1262 0.2868 0.0233 0.080 Uiso 0.5 1 calc R . P A 2
H9AB H 0.1286 0.1876 0.0586 0.080 Uiso 0.5 1 calc R . P A 2
C10A C 0.3112(6) 0.1837(6) 0.0465(3) 0.0620(19) Uani 0.5 1 d . U P A 2
H10C H 0.2847 0.1229 0.0394 0.074 Uiso 0.5 1 calc R . P A 2
H10D H 0.3623 0.1798 0.0813 0.074 Uiso 0.5 1 calc R . P A 2
C11A C 0.2747(7) 0.3395(6) 0.0434(4) 0.069(2) Uani 0.5 1 d . U P A 2
H11C H 0.3392 0.3440 0.0447 0.083 Uiso 0.5 1 calc R . P A 2
H11D H 0.2520 0.3891 0.0715 0.083 Uiso 0.5 1 calc R . P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0355(3) 0.0358(3) 0.0346(3) -0.00084(13) 0.00343(17) 0.00032(13)
O1 0.0453(12) 0.0712(16) 0.0516(13) 0.0205(11) -0.0035(10) -0.0161(11)
O2 0.0481(12) 0.0791(17) 0.0551(13) -0.0230(12) 0.0102(10) -0.0188(12)
O3 0.0709(15) 0.0451(12) 0.0550(13) -0.0051(10) 0.0244(11) -0.0163(11)
O4 0.0736(16) 0.0470(12) 0.0535(13) 0.0073(10) -0.0150(11) -0.0200(11)
N1 0.0375(13) 0.0357(13) 0.0352(12) -0.0008(8) 0.0045(10) 0.0009(8)
N2 0.098(7) 0.103(7) 0.049(4) 0.017(4) 0.000(4) -0.048(6)
N2A 0.104(7) 0.094(6) 0.041(4) -0.010(4) 0.022(4) -0.053(5)
N2B 0.08(2) 0.09(2) 0.048(16) -0.011(15) 0.016(15) -0.040(18)
C1 0.0380(14) 0.0428(15) 0.0481(16) -0.0011(12) 0.0025(12) -0.0008(11)
C2 0.0407(14) 0.0388(14) 0.0409(14) -0.0004(11) 0.0028(11) -0.0029(11)
C3 0.0533(17) 0.0588(19) 0.0387(15) -0.0095(13) 0.0082(13) -0.0108(14)
C4 0.0583(18) 0.0586(19) 0.0383(15) -0.0035(13) 0.0125(13) -0.0130(15)
C5 0.0417(14) 0.0391(14) 0.0399(14) 0.0007(11) 0.0025(11) -0.0024(11)
C6 0.0582(18) 0.0544(18) 0.0331(14) 0.0026(12) -0.0054(13) -0.0143(14)
C7 0.0599(19) 0.0575(19) 0.0367(15) 0.0048(13) 0.0022(13) -0.0129(15)
C8 0.0407(14) 0.0386(14) 0.0475(16) -0.0009(12) 0.0038(12) -0.0009(11)
C9 0.097(5) 0.070(4) 0.050(4) -0.009(4) 0.014(4) -0.033(4)
C10 0.059(4) 0.121(6) 0.059(4) -0.001(4) 0.006(4) -0.003(4)
C11 0.102(5) 0.059(4) 0.051(4) 0.001(3) 0.004(4) 0.022(4)
C9A 0.048(4) 0.104(5) 0.047(4) 0.013(4) 0.003(3) -0.002(4)
C10A 0.077(4) 0.071(4) 0.038(3) 0.004(3) 0.004(3) 0.043(4)
C11A 0.103(5) 0.057(4) 0.050(4) -0.002(3) 0.016(4) -0.019(4)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 2.9492(7) 7 ?
Zn1 O1 2.036(2) . ?
Zn1 O2 2.036(2) 7 ?
Zn1 O3 2.030(2) 4_455 ?
Zn1 O4 2.040(2) 6_655 ?
Zn1 N1 2.055(3) . ?
O1 C1 1.252(4) . ?
O2 Zn1 2.036(2) 7 ?
O2 C1 1.254(4) . ?
O3 Zn1 2.030(2) 4_445 ?
O3 C8 1.255(4) . ?
O4 Zn1 2.040(2) 6 ?
O4 C8 1.255(4) . ?
N1 C9 1.471(8) . ?
N1 C10 1.487(10) . ?
N1 C11 1.500(9) . ?
N1 C9A 1.454(9) . ?
N1 C10A 1.476(7) . ?
N1 C11A 1.457(8) . ?
N2 C7 1.327(7) . ?
N2A C4 1.338(7) . ?
N2B C3 1.331(17) . ?
C1 C2 1.492(4) . ?
C2 C3 1.392(4) . ?
C2 C7 1.393(4) . ?
C3 C4 1.389(4) . ?
C4 C5 1.392(4) . ?
C5 C6 1.388(4) . ?
C5 C8 1.490(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.908(15) 2 ?
C10 C9 1.908(15) 2 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C11 1.777(19) 2 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.739(12) 2 ?
C10A C9A 1.739(12) 2 ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A C11A 1.776(18) 2 ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?

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 Zn1 83.10(7) . 7 ?
O1 Zn1 O4 87.43(11) . 6_655 ?
O1 Zn1 N1 102.27(9) . . ?
O2 Zn1 Zn1 76.27(7) 7 7 ?
O2 Zn1 O1 159.37(10) 7 . ?
O2 Zn1 O4 87.82(11) 7 6_655 ?
O2 Zn1 N1 98.32(10) 7 . ?
O3 Zn1 Zn1 81.82(7) 4_455 7 ?
O3 Zn1 O1 88.37(10) 4_455 . ?
O3 Zn1 O2 88.97(11) 4_455 7 ?
O3 Zn1 O4 159.17(10) 4_455 6_655 ?
O3 Zn1 N1 101.07(9) 4_455 . ?
O4 Zn1 Zn1 77.42(7) 6_655 7 ?
O4 Zn1 N1 99.76(9) 6_655 . ?
N1 Zn1 Zn1 173.90(7) . 7 ?
C1 O1 Zn1 122.7(2) . . ?
C1 O2 Zn1 131.6(2) . 7 ?
C8 O3 Zn1 124.8(2) . 4_445 ?
C8 O4 Zn1 129.7(2) . 6 ?
C9 N1 Zn1 110.7(4) . . ?
C9 N1 C10 113.5(6) . . ?
C9 N1 C11 106.4(6) . . ?
C10 N1 Zn1 110.3(4) . . ?
C10 N1 C11 103.1(6) . . ?
C11 N1 Zn1 112.6(3) . . ?
C9A N1 Zn1 111.2(4) . . ?
C9A N1 C10A 109.8(6) . . ?
C9A N1 C11A 108.5(6) . . ?
C10A N1 Zn1 109.7(3) . . ?
C11A N1 Zn1 109.9(3) . . ?
C11A N1 C10A 107.7(6) . . ?
O1 C1 O2 125.0(3) . . ?
O1 C1 C2 117.9(3) . . ?
O2 C1 C2 117.1(3) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 C7 119.2(3) . . ?
C7 C2 C1 121.3(3) . . ?
N2B C3 C2 123.0(13) . . ?
N2B C3 C4 114.9(13) . . ?
C4 C3 C2 121.0(3) . . ?
N2A C4 C3 115.3(4) . . ?
N2A C4 C5 125.0(4) . . ?
C3 C4 C5 119.4(3) . . ?
C4 C5 C8 121.3(3) . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 C8 119.4(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 H6 119.2 . . ?
N2 C7 C2 125.4(5) . . ?
N2 C7 C6 114.5(4) . . ?
C6 C7 C2 119.5(3) . . ?
O3 C8 O4 124.1(3) . . ?
O3 C8 C5 118.5(3) . . ?
O4 C8 C5 117.4(3) . . ?
N1 C9 H9A 113.1 . . ?
N1 C9 H9B 113.1 . . ?
N1 C9 C10 93.2(6) . 2 ?
H9A C9 H9B 110.5 . . ?
C10 C9 H9A 113.1 2 . ?
C10 C9 H9B 113.1 2 . ?
N1 C10 C9 92.8(6) . 2 ?
N1 C10 H10A 113.1 . . ?
N1 C10 H10B 113.1 . . ?
C9 C10 H10A 113.1 2 . ?
C9 C10 H10B 113.1 2 . ?
H10A C10 H10B 110.5 . . ?
N1 C11 C11 95.6(6) . 2 ?
N1 C11 H11A 112.6 . . ?
N1 C11 H11B 112.6 . . ?
C11 C11 H11A 112.6 2 . ?
C11 C11 H11B 112.6 2 . ?
H11A C11 H11B 110.1 . . ?
N1 C9A H9AA 111.4 . . ?
N1 C9A H9AB 111.4 . . ?
N1 C9A C10A 102.0(6) . 2 ?
H9AA C9A H9AB 109.2 . . ?
C10A C9A H9AA 111.4 2 . ?
C10A C9A H9AB 111.4 2 . ?
N1 C10A C9A 99.8(5) . 2 ?
N1 C10A H10C 111.8 . . ?
N1 C10A H10D 111.8 . . ?
C9A C10A H10C 111.8 2 . ?
C9A C10A H10D 111.8 2 . ?
H10C C10A H10D 109.5 . . ?
N1 C11A C11A 100.0(5) . 2 ?
N1 C11A H11C 111.8 . . ?
N1 C11A H11D 111.8 . . ?
C11A C11A H11C 111.8 2 . ?
C11A C11A H11D 111.8 2 . ?
H11C C11A H11D 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 13.3(5) . . . . ?
Zn1 O1 C1 C2 -165.8(2) . . . . ?
Zn1 O2 C1 O1 -15.1(5) 7 . . . ?
Zn1 O2 C1 C2 164.1(2) 7 . . . ?
Zn1 O3 C8 O4 16.1(5) 4_445 . . . ?
Zn1 O3 C8 C5 -162.6(2) 4_445 . . . ?
Zn1 O4 C8 O3 -20.0(5) 6 . . . ?
Zn1 O4 C8 C5 158.7(2) 6 . . . ?
Zn1 N1 C9 C10 147.2(4) . . . 2 ?
Zn1 N1 C10 C9 147.1(4) . . . 2 ?
Zn1 N1 C11 C11 146.1(5) . . . 2 ?
Zn1 N1 C9A C10A -153.2(4) . . . 2 ?
Zn1 N1 C10A C9A -153.9(4) . . . 2 ?
Zn1 N1 C11A C11A -154.0(6) . . . 2 ?
O1 C1 C2 C3 -178.1(3) . . . . ?
O1 C1 C2 C7 6.1(5) . . . . ?
O2 C1 C2 C3 2.7(4) . . . . ?
O2 C1 C2 C7 -173.1(3) . . . . ?
N2A C4 C5 C6 169.2(7) . . . . ?
N2A C4 C5 C8 -15.1(8) . . . . ?
N2B C3 C4 N2A -5(2) . . . . ?
N2B C3 C4 C5 169(2) . . . . ?
C1 C2 C3 N2B 20(2) . . . . ?
C1 C2 C3 C4 -173.0(3) . . . . ?
C1 C2 C7 N2 -17.2(8) . . . . ?
C1 C2 C7 C6 172.3(3) . . . . ?
C2 C3 C4 N2A -173.0(6) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C2 C7 N2 167.0(7) . . . . ?
C3 C2 C7 C6 -3.6(5) . . . . ?
C3 C4 C5 C6 -4.1(5) . . . . ?
C3 C4 C5 C8 171.6(3) . . . . ?
C4 C5 C6 C7 3.5(5) . . . . ?
C4 C5 C8 O3 -3.4(5) . . . . ?
C4 C5 C8 O4 177.9(3) . . . . ?
C5 C6 C7 N2 -171.1(6) . . . . ?
C5 C6 C7 C2 0.4(6) . . . . ?
C6 C5 C8 O3 172.4(3) . . . . ?
C6 C5 C8 O4 -6.4(4) . . . . ?
C7 C2 C3 N2B -164(2) . . . . ?
C7 C2 C3 C4 2.9(5) . . . . ?
C8 C5 C6 C7 -172.3(3) . . . . ?
C9 N1 C10 C9 22.2(7) . . . 2 ?
C9 N1 C11 C11 -92.4(8) . . . 2 ?
C9 N1 C9A C10A -56.9(8) . . . 2 ?
C9 N1 C10A C9A 98.5(6) . . . 2 ?
C9 N1 C11A C11A -2.5(13) . . . 2 ?
C10 N1 C9 C10 -88.1(6) . . . 2 ?
C10 N1 C11 C11 27.3(8) . . . 2 ?
C10 N1 C9A C10A 6.4(11) . . . 2 ?
C10 N1 C10A C9A -55.3(8) . . . 2 ?
C10 N1 C11A C11A 101.0(8) . . . 2 ?
C11 N1 C9 C10 24.6(7) . . . 2 ?
C11 N1 C10 C9 -92.5(6) . . . 2 ?
C11 N1 C9A C10A 98.4(6) . . . 2 ?
C11 N1 C10A C9A -2.0(10) . . . 2 ?
C11 N1 C11A C11A -52.5(8) . . . 2 ?
C9A N1 C9 C10 49.3(8) . . . 2 ?
C9A N1 C10 C9 -12.6(10) . . . 2 ?
C9A N1 C11 C11 -107.2(7) . . . 2 ?
C9A N1 C10A C9A 83.6(6) . . . 2 ?
C9A N1 C11A C11A -32.3(9) . . . 2 ?
C10A N1 C9 C10 -106.4(6) . . . 2 ?
C10A N1 C10 C9 50.2(6) . . . 2 ?
C10A N1 C11 C11 -5.1(12) . . . 2 ?
C10A N1 C9A C10A -31.6(7) . . . 2 ?
C10A N1 C11A C11A 86.6(8) . . . 2 ?
C11A N1 C9 C10 -4.2(11) . . . 2 ?
C11A N1 C10 C9 -108.5(6) . . . 2 ?
C11A N1 C11 C11 52.7(8) . . . 2 ?
C11A N1 C9A C10A 85.8(7) . . . 2 ?
C11A N1 C10A C9A -34.3(7) . . . 2 ?

_shelx_fab_checksum              13948
_shelx_fab_file                  
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   -5   11   20     -0.84      0.00
   -3   11   20      1.19      0.00
   -1   11   20     -3.33      0.00
    1   11   20      1.89      0.00
  -12    1   21      0.43      0.00
    8    1   21     -0.98      0.00
  -11    2   21     -0.97      0.00
    9    2   21     -0.29      0.00
  -10    3   21     -3.53      0.00
    8    3   21      1.65      0.00
  -11    4   21      3.06      0.00
    7    4   21     -1.10      0.00
  -10    5   21     -0.63      0.00
    6    5   21      1.31      0.00
    8    5   21      0.01      0.00
   -9    6   21     -2.90      0.00
    5    6   21     -2.37      0.00
    7    6   21     -1.13      0.00
   -8    7   21      1.05      0.00
    4    7   21      1.69      0.00
    6    7   21     -0.31      0.00
   -7    8   21      1.83      0.00
   -5    8   21     -2.14      0.00
    3    8   21      0.87      0.00
    5    8   21      1.83      0.00
   -6    9   21      1.72      0.00
   -4    9   21     -0.64      0.00
   -2    9   21      0.41      0.00
    0    9   21     -0.53      0.00
    2    9   21     -1.37      0.00
    4    9   21     -0.59      0.00
   -5   10   21     -0.39      0.00
   -3   10   21     -0.23      0.00
   -1   10   21      0.24      0.00
    1   10   21      0.21      0.00
  -10    0   22      1.47      0.00
    6    0   22     -2.48      0.00
    8    0   22      0.25      0.00
  -11    1   22     -0.23      0.00
   -9    1   22      2.97      0.00
    7    1   22     -1.57      0.00
  -10    2   22     -1.73      0.00
    6    2   22      0.25      0.00
    8    2   22     -0.76      0.00
   -9    3   22     -1.24      0.00
    5    3   22      0.67      0.00
    7    3   22     -0.54      0.00
  -10    4   22     -0.45      0.00
   -8    4   22      0.66      0.00
    6    4   22      0.32      0.00
   -9    5   22     -1.35      0.00
   -7    5   22     -1.44      0.00
    5    5   22     -0.63      0.00
   -8    6   22      0.33      0.00
   -6    6   22     -2.43      0.00
    2    6   22     -0.98      0.00
    4    6   22      0.21      0.00
   -7    7   22      1.82      0.00
   -5    7   22     -2.56      0.00
   -3    7   22      3.31      0.00
   -1    7   22      0.89      0.00
    1    7   22      0.79      0.00
    3    7   22     -0.30      0.00
   -6    8   22      0.11      0.00
   -4    8   22     -2.41      0.00
   -2    8   22      0.46      0.00
    0    8   22      0.04      0.00
    2    8   22      0.40      0.00
   -3    9   22     -0.28      0.00
   -1    9   22      0.87      0.00
    1    9   22     -0.13      0.00
   -8    1   23      0.75      0.00
   -6    1   23      1.15      0.00
    4    1   23     -1.11      0.00
    6    1   23     -1.09      0.00
   -9    2   23     -0.46      0.00
   -7    2   23     -0.30      0.00
    3    2   23     -0.05      0.00
    5    2   23     -0.46      0.00
   -8    3   23      0.77      0.00
   -6    3   23      1.78      0.00
    2    3   23     -1.30      0.00
    4    3   23     -0.32      0.00
   -7    4   23     -0.30      0.00
   -5    4   23      0.68      0.00
    1    4   23      3.10      0.00
    3    4   23      0.50      0.00
    5    4   23     -0.91      0.00
   -6    5   23      1.10      0.00
   -4    5   23      0.17      0.00
   -2    5   23     -2.31      0.00
    0    5   23     -0.61      0.00
    2    5   23      0.52      0.00
    4    5   23      2.54      0.00
   -5    6   23      1.34      0.00
   -3    6   23      2.84      0.00
   -1    6   23     -0.48      0.00
    1    6   23      0.33      0.00
    3    6   23     -2.84      0.00
   -4    7   23     -0.55      0.00
   -2    7   23      0.99      0.00
    0    7   23      0.04      0.00
    2    7   23      1.82      0.00
    0    0    0      0.00      0.00
# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.002 -0.003  0.011      2322       627 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
  _platon_missing_refln_index_h
  _platon_missing_refln_index_k
  _platon_missing_refln_index_l
  _platon_missing_refln_theta
    0    1    1     3.778
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details

TITL s14adb4 in I2/a
CELL   15.3434   14.7669   19.2363     90.00     94.73     90.00
SPGR I2/a
# Solvent Accessible Volume =    2363.3
# Electrons Found in S.A.V. =     625.6
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.892 0.396 0.090 !       3.21 eA-3
C102 0.613 0.103 0.111 !       2.68 eA-3
C103 0.938 0.327 0.137 !       2.43 eA-3
C104 0.820 0.434 0.136 !       2.32 eA-3
C105 0.177 0.940 0.139 !       2.16 eA-3
C106 0.620 0.024 0.005 !       2.14 eA-3
C107 0.064 0.830 0.132 !       1.70 eA-3
C108 0.250 0.750 0.250 !       1.66 eA-3
C109 0.972 0.388 0.001 !       1.64 eA-3
C110 0.585 0.094 0.043 !       1.59 eA-3
C111 0.375 0.517 0.015 !       1.50 eA-3
Q112 0.015 0.893 0.013 !       1.06 eA-3
Q113 0.751 0.653 0.048 !       0.99 eA-3
C114 0.963 0.345 0.068 !       0.96 eA-3
Q115 0.250 0.260 0.204 !       0.88 eA-3
Q116 0.185 0.380 0.189 !       0.86 eA-3
Q117 0.764 0.840 0.045 !       0.84 eA-3
Q118 0.798 0.878 0.203 !       0.82 eA-3
Q119 0.831 0.796 0.046 !       0.81 eA-3
Q120 0.034 0.748 0.050 !       0.78 eA-3
Q121 0.246 0.249 0.063 !       0.77 eA-3
Q122 0.623 0.819 0.189 !       0.74 eA-3
Q123 0.613 0.510 0.250 !       0.73 eA-3
Q124 0.825 0.705 0.041 !       0.73 eA-3
Q125 0.873 0.700 0.198 !       0.73 eA-3
Q126 0.499 0.430 0.186 !       0.73 eA-3
C127 0.708 0.211 0.045 !       0.73 eA-3
Q128 0.761 0.743 0.140 !       0.70 eA-3
Q129 0.909 0.015 0.185 !       0.69 eA-3
Q130 0.670 0.711 0.031 !       0.69 eA-3
Q131 0.024 0.109 0.254 !       0.68 eA-3
C132 0.658 0.101 0.233 !       0.67 eA-3
C133 0.747 0.224 0.021 !       0.66 eA-3
C134 0.355 0.608 0.244 !       0.66 eA-3
C135 0.332 0.563 0.225 !       0.65 eA-3
Q136 0.775 0.716 0.168 !       0.62 eA-3
Q137 0.475 0.916 0.184 !       0.62 eA-3
C138 0.138 0.818 0.212 !       0.60 eA-3
Q139 0.216 0.304 0.170 !       0.57 eA-3
C140 0.731 0.197 0.077 !       0.57 eA-3
Q141 0.067 0.543 0.185 !       0.55 eA-3
C142 0.751 0.187 0.006 !       0.55 eA-3
Q143 0.523 0.921 0.125 !       0.55 eA-3
C144 0.312 0.681 0.021 !       0.55 eA-3
Q145 0.161 0.203 0.029 !       0.55 eA-3
C146 0.292 0.808 0.008 !       0.55 eA-3
C147 0.781 0.292 0.026 !       0.54 eA-3
C148 0.722 0.279 0.001 !       0.53 eA-3
;
_iucr_refine_instructions_details 
;
TITL s14adb4 in I2/a
REM I2/a (#15 in standard setting)
REM C11 H10.9 N1.9 O4 Zn1 = pre squeeze unit for 90% ndc
REM 0.75 moles of DMF per ZN atom (from TGA)
REM _exptl_crystal_size_max 0.2865
REM _exptl_crystal_size_mid 0.2273
REM _exptl_crystal_size_min 0.0877
REM pre squeeze R(int) 0.0504
REM s14adb4 in I2/a
REM 209 parameters refined using 36 restraints
REM Highest difference peak 0.607, deepest hole -0.567, 1-sigma level 0.071
CELL 1.54184 15.343398 14.766885 19.236327 90 94.7265 90
ZERR 4 0.000367 0.000329 0.000397 0 0.0019 0
LATT 2
SYMM 0.5-X,+Y,-Z
SFAC C H N O Zn
UNIT 88 87.2 15.2 32 8
DFIX 1.38 C7 N2 C3 N2B C4 N2A
ISOR 0.007 0.014 C9 C10 C11 C9A C10A C11A
 
L.S. 11 0 88
PLAN  3
SIZE 0.287 0.227 0.088
TEMP -123
GRID
BOND $H
CONF
MORE -1
ABIN
fmap 2
acta
MERG 2
SHEL 50 0
REM <olex2.extras>
REM <HklSrc "%.\\s14adb4.hkl">
REM </olex2.extras>
 
WGHT    0.096600    4.784300
FVAR       2.60007
ZN1   5    0.242686    0.250801    0.173085    11.00000    0.03552    0.03584 =
         0.03461   -0.00084    0.00343    0.00032
O1    4    0.124122    0.193521    0.184860    11.00000    0.04526    0.07121 =
         0.05157    0.02049   -0.00349   -0.01613
O2    4    0.137459    0.194136    0.300765    11.00000    0.04814    0.07906 =
         0.05505   -0.02302    0.01019   -0.01879
O3    4   -0.188088   -0.126359    0.311393    11.00000    0.07089    0.04512 =
         0.05498   -0.00515    0.02437   -0.01632
O4    4   -0.203248   -0.126969    0.195772    11.00000    0.07360    0.04703 =
         0.05353    0.00734   -0.01505   -0.02001
N1    3    0.246759    0.251020    0.066586    11.00000    0.03748    0.03575 =
         0.03521   -0.00076    0.00453    0.00095
N2    3   -0.007224    0.101985    0.119057    10.40000    0.09842    0.10311 =
         0.04913    0.01733    0.00026   -0.04763
N2A   3   -0.102905    0.012299    0.374929    10.40000    0.10434    0.09431 =
         0.04093   -0.01018    0.02217   -0.05334
N2B   3    0.012374    0.132580    0.366581    10.10000    0.08165    0.08620 =
         0.04757   -0.01063    0.01610   -0.04045
C1    1    0.100298    0.170824    0.243064    11.00000    0.03797    0.04280 =
         0.04806   -0.00112    0.00252   -0.00079
C2    1    0.022453    0.110440    0.244292    11.00000    0.04071    0.03883 =
         0.04087   -0.00037    0.00277   -0.00286
C3    1   -0.007354    0.086186    0.308096    11.00000    0.05332    0.05879 =
         0.03869   -0.00947    0.00817   -0.01084
C4    1   -0.073467    0.022585    0.311851    11.00000    0.05830    0.05863 =
         0.03826   -0.00352    0.01254   -0.01298
C5    1   -0.109470   -0.018394    0.250914    11.00000    0.04168    0.03906 =
         0.03987    0.00075    0.00254   -0.00242
C6    1   -0.082397    0.009482    0.187234    11.00000    0.05820    0.05442 =
         0.03309    0.00258   -0.00540   -0.01428
AFIX  43
H6    2   -0.109252   -0.016015    0.145467    11.00000   -1.20000
AFIX   0
C7    1   -0.017553    0.073198    0.183190    11.00000    0.05995    0.05752 =
         0.03670    0.00479    0.00220   -0.01292
C8    1   -0.171655   -0.095639    0.253063    11.00000    0.04070    0.03864 =
         0.04753   -0.00089    0.00383   -0.00095
PART 1
C9    1    0.191348    0.178512    0.034467    10.50000    0.09687    0.07034 =
         0.05042   -0.00901    0.01389   -0.03263
AFIX  23
H9A   2    0.140377    0.164311    0.060919    10.50000   -1.20000
H9B   2    0.224393    0.122680    0.025607    10.50000   -1.20000
AFIX   0
C10   1    0.338873    0.247125    0.048033    10.50000    0.05946    0.12128 =
         0.05917   -0.00065    0.00590   -0.00303
AFIX  23
H10A  2    0.378040    0.214104    0.082805    10.50000   -1.20000
H10B  2    0.363375    0.307443    0.038447    10.50000   -1.20000
AFIX   0
C11   1    0.213792    0.337915    0.033728    10.50000    0.10212    0.05928 =
         0.05097    0.00085    0.00427    0.02192
AFIX  23
H11A  2    0.222978    0.390445    0.065464    10.50000   -1.20000
H11B  2    0.151618    0.334313    0.015557    10.50000   -1.20000
AFIX   0
PART 0
PART 2
C9A   1    0.161328    0.231056    0.031509    10.50000    0.04780    0.10417 =
         0.04750    0.01266    0.00267   -0.00221
AFIX  23
H9AA  2    0.126161    0.286812    0.023261    10.50000   -1.20000
H9AB  2    0.128550    0.187622    0.058648    10.50000   -1.20000
AFIX   0
C10A  1    0.311153    0.183674    0.046478    10.50000    0.07677    0.07149 =
         0.03761    0.00392    0.00388    0.04268
AFIX  23
H10C  2    0.284697    0.122887    0.039361    10.50000   -1.20000
H10D  2    0.362266    0.179828    0.081288    10.50000   -1.20000
AFIX   0
C11A  1    0.274701    0.339535    0.043414    10.50000    0.10279    0.05658 =
         0.04980   -0.00242    0.01583   -0.01852
AFIX  23
H11C  2    0.339191    0.343977    0.044651    10.50000   -1.20000
H11D  2    0.251989    0.389111    0.071491    10.50000   -1.20000
AFIX   0
HKLF 4
 
REM  s14adb4 in I2/a
REM R1 =  0.0523 for    3429 Fo > 4sig(Fo)  and  0.0595 for all    4259 data
REM    208 parameters refined using     39 restraints
 
END  
     
WGHT      0.0965      4.7841 

REM Highest difference peak  0.611,  deepest hole -0.568,  1-sigma level  0.076
Q1    1   0.2534  0.1617  0.0422  11.00000  0.05    0.61
Q2    1   0.1695  0.2985  0.0373  11.00000  0.05    0.54
Q3    1   0.3231  0.3047  0.0472  11.00000  0.05    0.53

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0523 for 3429 Fo > 4sig(Fo) and 0.0595 for all 24104 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.61, deepest hole -0.57
  REM Mean Shift 0, Max Shift 0.001.
  
  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0595
  REM R1_gt = 0.0523
  REM wR_ref = 0.1702
  REM GOOF = 1.099
  REM Shift_max = 0.001
  REM Shift_mean = 0
  REM Reflections_all = 24104
  REM Reflections_gt = 3429
  REM Parameters = n/a
  REM Hole = -0.57
  REM Peak = 0.61
  REM Flack = n/a
  
  
;
_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_k14adb2
_database_code_depnum_ccdc_archive 'CCDC 1401475'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
_audit_creation_date             2015-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C44 H24 Br2.8 I1.2 N4 O16 Zn4)'
_chemical_formula_sum            'C29.80 H36.20 Br1.40 I0.60 N4.60 O10.60 Zn2'
_chemical_formula_weight         947.19
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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      orthorhombic
_space_group_IT_number           50
_space_group_name_H-M_alt        'P n c b'
_space_group_name_Hall           '-P 2b 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y+1/2, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y-1/2, z-1/2'
'x, -y, z-1/2'

_cell_length_a                   9.6270(3)
_cell_length_b                   13.2670(4)
_cell_length_c                   17.2190(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2199.24(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    41558

_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.281
_exptl_absorpt_coefficient_mu    2.834
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.682
# Absorption correction 

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'

_exptl_crystal_description       tabloid
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08

_exptl_special_details           
; 
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31992
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         3.527

_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1559
_reflns_number_total             1953
_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       'HKL Scalepack (Otwinowski & Minor 1997)'

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1953
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0950
_refine_ls_restrained_S_all      1.117
_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)+(0.1353P)²+15.3650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2457
_refine_ls_wR_factor_ref         0.2667

_refine_special_details          
; 
The asymmetric unit in this structure comprises 1/2 of a zinc atom, 
1/2 of a dabco ligand, 1/2 of a bdc ligand (comprised of a 30:70 
bdc-I:bdc-Br ratio) and some guest solvent. Zn1 and the dabco 
nitrogen (N1) are co-incident with a crystallographic 2-fold 
rotation axis.
The halide substituents in the functionalised bdc ligand mixture 
present were seen to be disordered around all four phenyl carbons 
of the linker. As the asymmetric unit contains half of a phenyl 
ring from the linker, this means that both the iodine and bromine 
are disordered in terms of attachment to the carbons at the 
2-position. However, each of these carbons exhibited 65:35 
disorder -- which effectively points to some rocking of the 
phenyl group in the gross structure. Consequently, the 
electron density pertaining to the halides was quite smeared. 
Additionally, the bromine and iodine were seen to be disordered 
between the 2 carbons available to them in a 30:5 and 12:3 ratios, 
respectively. Overall, this model needed a moderate number of ADP 
and distance restraints to assist convergence as a result of 
disorder and the level of diffraction from the sample. 
The dabco carbons exhibited disorder which is not surprising as 
this entity does not have 2-fold rotational symmetry along the 
N?N vector. Thus, C5, C6 and C7 were each refined with 50%  
site-occupancy.
The hydrogen atoms pertaining to the bdc ligands were not 
included because of the halide disorder. Dabco hydrogens 
were included but they are at best, an approximation 
because of the disorder and ensuing connectivity within 
this moiety.
Guest solvent was diffuse and was treated with the PLATON 
SQUEEZE algorithm. However, a quantity of 2.6 DMF molecules 
per unit cell has been accounted for in the formula as presented. 
This was determined primarily by TGA data on the bulk sample.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 C2-C3A = C2-C3B = C2-C4A = C2-C4B
 1.4 with sigma of 0.005
 C3A-C4A_$1
 1.4 with sigma of 0.005
 C4B-C3B_$1
 1.4 with sigma of 0.005
 C3A-I1A \\sim C4A-I1B
 with sigma of 0.005
 C3B-Br1A \\sim C4B-Br1B
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Br1A \\sim I1A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Br1B \\sim I1B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C3A) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C4B)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(I1A) \\sim Ueq, Uanis(I1B) \\sim Ueq, Uanis(Br1B) \\sim Ueq, Uanis(Br1A)
\\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C4A) = Uanis(C4B)
Uanis(C3A) = Uanis(C3B)
Uanis(Br1A) = Uanis(I1A)
4. Others
 Fixed Sof: I1A(0.12) I1B(0.03) Br1A(0.3) Br1B(0.05) C5(0.5) H5A(0.5) H5B(0.5)
 C6(0.5) H6A(0.5) H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C3A(0.65) C4A(0.65)
 C3B(0.35) C4B(0.35)
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
;
_atom_sites_solution_hydrogens   geom
_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
I1A I 0.194(2) 0.5064(18) 0.5985(14) 0.112(3) Uani 0.12 1 d D U . . .
I1B I 0.769(3) 0.333(2) 0.5109(19) 0.081(7) Uani 0.03 1 d D U . . .
Br1A Br 0.2166(14) 0.5332(10) 0.6159(8) 0.112(3) Uani 0.3 1 d D U . . .
Br1B Br 0.809(3) 0.378(2) 0.5252(19) 0.089(7) Uani 0.05 1 d D U . . .
Zn1 Zn 0.65369(11) 0.2500 0.7500 0.0264(5) Uani 1 2 d S T P A .
O1 O 0.6117(6) 0.3521(6) 0.6654(4) 0.070(2) Uani 1 1 d . . . . .
O2 O 0.3862(6) 0.3571(6) 0.6689(4) 0.074(2) Uani 1 1 d . . . . .
N1 N 0.8659(8) 0.2500 0.7500 0.0279(18) Uani 1 2 d S T P . .
C1 C 0.4998(9) 0.3794(6) 0.6418(5) 0.0414(19) Uani 1 1 d . . . . .
C2 C 0.4968(7) 0.4438(7) 0.5688(4) 0.048(2) Uani 1 1 d D . . . .
C5 C 0.9196(17) 0.3453(13) 0.7132(11) 0.047(4) Uani 0.5 1 d . U . A 1
H5A H 0.8982 0.4039 0.7467 0.056 Uiso 0.5 1 calc R . . A 1
H5B H 0.8747 0.3559 0.6621 0.056 Uiso 0.5 1 calc R . . A 1
C6 C 0.9228(16) 0.2639(13) 0.6709(8) 0.038(4) Uani 0.5 1 d . U . A 2
H6A H 0.9112 0.3349 0.6544 0.046 Uiso 0.5 1 calc R . . A 2
H6B H 0.8720 0.2205 0.6337 0.046 Uiso 0.5 1 calc R . . A 2
C7 C 0.9249(19) 0.1649(14) 0.7031(10) 0.051(4) Uani 0.5 1 d . U . A 1
H7A H 0.9038 0.1763 0.6476 0.061 Uiso 0.5 1 calc R . . A 1
H7B H 0.8796 0.1012 0.7190 0.061 Uiso 0.5 1 calc R . . A 1
C3A C 0.3883(10) 0.5100(8) 0.5507(6) 0.035(3) Uani 0.65 1 d D U . . .
C4A C 0.6103(10) 0.4346(9) 0.5183(6) 0.037(3) Uani 0.65 1 d D U . . .
C3B C 0.3723(12) 0.4746(18) 0.5343(10) 0.035(3) Uani 0.35 1 d D U . . .
C4B C 0.6234(11) 0.4727(16) 0.5359(12) 0.037(3) Uani 0.35 1 d D U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1A 0.102(4) 0.125(6) 0.109(6) 0.061(4) 0.054(4) 0.045(4)
I1B 0.075(11) 0.093(12) 0.076(10) 0.022(10) -0.003(9) 0.013(9)
Br1A 0.102(4) 0.125(6) 0.109(6) 0.061(4) 0.054(4) 0.045(4)
Br1B 0.082(11) 0.100(12) 0.084(10) 0.021(10) -0.005(9) 0.017(9)
Zn1 0.0152(6) 0.0414(7) 0.0225(6) 0.0012(5) 0.000 0.000
O1 0.031(3) 0.113(6) 0.067(4) 0.064(4) -0.001(3) 0.009(4)
O2 0.027(3) 0.113(6) 0.081(5) 0.064(5) -0.004(3) 0.002(4)
N1 0.018(4) 0.043(5) 0.023(4) -0.011(4) 0.000 0.000
C1 0.031(4) 0.054(5) 0.040(4) 0.019(4) -0.007(4) 0.001(4)
C2 0.034(4) 0.070(6) 0.040(4) 0.022(4) 0.005(4) -0.001(4)
C5 0.033(7) 0.046(7) 0.062(8) 0.008(7) -0.002(6) 0.003(6)
C6 0.030(7) 0.058(8) 0.026(6) 0.009(6) 0.001(5) -0.004(6)
C7 0.042(8) 0.056(8) 0.054(8) -0.026(7) 0.001(7) -0.002(7)
C3A 0.031(4) 0.035(6) 0.039(5) 0.002(5) 0.008(4) -0.002(4)
C4A 0.035(4) 0.036(6) 0.040(5) 0.003(5) -0.002(4) -0.002(4)
C3B 0.031(4) 0.035(6) 0.039(5) 0.002(5) 0.008(4) -0.002(4)
C4B 0.035(4) 0.036(6) 0.040(5) 0.003(5) -0.002(4) -0.002(4)

_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
I1A I1B 2.87(4) 5_666 ?
I1A Br1A 0.51(3) . ?
I1A Br1B 2.63(4) 5_666 ?
I1A C3A 2.04(2) . ?
I1A C3B 2.08(3) . ?
I1B I1A 2.87(4) 5_666 ?
I1B Br1A 2.82(3) 5_666 ?
I1B Br1B 0.75(4) . ?
I1B C4A 2.04(2) . ?
I1B C4B 2.37(3) . ?
Br1A I1B 2.82(3) 5_666 ?
Br1A Br1B 2.71(3) 5_666 ?
Br1A C3A 2.022(18) . ?
Br1A C3B 2.20(2) . ?
Br1B I1A 2.63(4) 5_666 ?
Br1B Br1A 2.71(3) 5_666 ?
Br1B C4A 2.06(3) . ?
Br1B C4B 2.20(2) . ?
Zn1 Zn1 2.959(2) 2_655 ?
Zn1 O1 2.030(6) 3_556 ?
Zn1 O1 2.030(6) . ?
Zn1 O2 2.029(6) 4_656 ?
Zn1 O2 2.029(6) 2_655 ?
Zn1 N1 2.043(8) . ?
O1 C1 1.207(9) . ?
O2 Zn1 2.029(6) 2_655 ?
O2 C1 1.225(10) . ?
N1 C5 1.506(17) . ?
N1 C5 1.506(17) 3_556 ?
N1 C6 1.480(15) . ?
N1 C6 1.480(14) 3_556 ?
N1 C7 1.499(17) . ?
N1 C7 1.499(17) 3_556 ?
C1 C2 1.521(10) . ?
C2 C3A 1.399(5) . ?
C2 C4A 1.401(5) . ?
C2 C3B 1.398(5) . ?
C2 C4B 1.398(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.51(2) 2_755 ?
C6 C6 1.53(3) 2_755 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C5 1.51(2) 2_755 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C3A C4A 1.397(5) 5_666 ?
C4A C3A 1.397(5) 5_666 ?
C4A C3B 1.52(2) 5_666 ?
C3B C4B 1.397(5) 5_666 ?
C4B C3A 1.51(2) 5_666 ?
C4B C3B 1.397(5) 5_666 ?

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
Br1A I1A I1B 79(4) . 5_666 ?
Br1A I1A Br1B 94(5) . 5_666 ?
Br1A I1A C3A 80(4) . . ?
Br1A I1A C3B 96(4) . . ?
Br1B I1A I1B 14.9(9) 5_666 5_666 ?
C3A I1A I1B 66.8(7) . 5_666 ?
C3A I1A Br1B 70.8(10) . 5_666 ?
C3A I1A C3B 15.8(7) . . ?
C3B I1A I1B 72.6(9) . 5_666 ?
C3B I1A Br1B 72.5(10) . 5_666 ?
Br1A I1B I1A 10.3(7) 5_666 5_666 ?
Br1B I1B I1A 64(4) . 5_666 ?
Br1B I1B Br1A 74(4) . 5_666 ?
Br1B I1B C4A 81(3) . . ?
Br1B I1B C4B 68(3) . . ?
C4A I1B I1A 69.0(8) . 5_666 ?
C4A I1B Br1A 70.7(9) . 5_666 ?
C4A I1B C4B 13.3(6) . . ?
C4B I1B I1A 67.0(8) . 5_666 ?
C4B I1B Br1A 71.1(9) . 5_666 ?
I1A Br1A I1B 90(4) . 5_666 ?
I1A Br1A Br1B 75(4) . 5_666 ?
I1A Br1A C3A 85(4) . . ?
I1A Br1A C3B 71(4) . . ?
Br1B Br1A I1B 15.5(9) 5_666 5_666 ?
C3A Br1A I1B 68.0(8) . 5_666 ?
C3A Br1A Br1B 69.1(7) . 5_666 ?
C3A Br1A C3B 14.8(6) . . ?
C3B Br1A I1B 72.2(9) . 5_666 ?
C3B Br1A Br1B 69.1(6) . 5_666 ?
I1A Br1B Br1A 10.9(7) 5_666 5_666 ?
I1B Br1B I1A 101(4) . 5_666 ?
I1B Br1B Br1A 90(4) . 5_666 ?
I1B Br1B C4A 78(3) . . ?
I1B Br1B C4B 94(3) . . ?
C4A Br1B I1A 74.2(11) . 5_666 ?
C4A Br1B Br1A 72.8(9) . 5_666 ?
C4A Br1B C4B 15.9(6) . . ?
C4B Br1B I1A 73.9(10) . 5_666 ?
C4B Br1B Br1A 75.6(8) . 5_666 ?
O1 Zn1 Zn1 78.52(18) 3_556 2_655 ?
O1 Zn1 Zn1 78.52(18) . 2_655 ?
O1 Zn1 O1 157.0(4) 3_556 . ?
O1 Zn1 N1 101.48(18) . . ?
O1 Zn1 N1 101.48(18) 3_556 . ?
O2 Zn1 Zn1 79.10(18) 2_655 2_655 ?
O2 Zn1 Zn1 79.10(18) 4_656 2_655 ?
O2 Zn1 O1 89.4(4) 2_655 3_556 ?
O2 Zn1 O1 86.3(4) 2_655 . ?
O2 Zn1 O1 86.3(4) 4_656 3_556 ?
O2 Zn1 O1 89.4(4) 4_656 . ?
O2 Zn1 O2 158.2(4) 2_655 4_656 ?
O2 Zn1 N1 100.90(18) 2_655 . ?
O2 Zn1 N1 100.90(18) 4_656 . ?
N1 Zn1 Zn1 180.0 . 2_655 ?
C1 O1 Zn1 128.3(6) . . ?
C1 O2 Zn1 126.9(5) . 2_655 ?
C5 N1 Zn1 110.1(7) . . ?
C5 N1 Zn1 110.1(7) 3_556 . ?
C5 N1 C5 139.9(14) . 3_556 ?
C6 N1 Zn1 111.7(7) . . ?
C6 N1 Zn1 111.7(7) 3_556 . ?
C6 N1 C6 136.6(13) 3_556 . ?
C7 N1 Zn1 112.3(7) 3_556 . ?
C7 N1 Zn1 112.3(7) . . ?
C7 N1 C5 106.0(10) . . ?
C7 N1 C5 106.0(10) 3_556 3_556 ?
C7 N1 C5 57.6(10) 3_556 . ?
C7 N1 C5 57.6(10) . 3_556 ?
C7 N1 C7 135.5(15) 3_556 . ?
O1 C1 O2 126.6(7) . . ?
O1 C1 C2 117.7(7) . . ?
O2 C1 C2 115.7(7) . . ?
C3A C2 C1 123.4(7) . . ?
C3A C2 C4A 119.9(7) . . ?
C4A C2 C1 116.6(7) . . ?
C3B C2 C1 122.1(10) . . ?
C3B C2 C3A 23.5(11) . . ?
C3B C2 C4A 115.5(11) . . ?
C4B C2 C1 118.2(9) . . ?
C4B C2 C3A 112.9(11) . . ?
C4B C2 C4A 24.9(10) . . ?
C4B C2 C3B 119.7(7) . . ?
N1 C5 H5A 110.1 . . ?
N1 C5 H5B 110.1 . . ?
N1 C5 C7 108.2(12) . 2_755 ?
H5A C5 H5B 108.4 . . ?
C7 C5 H5A 110.1 2_755 . ?
C7 C5 H5B 110.1 2_755 . ?
N1 C6 C6 109.2(7) . 2_755 ?
N1 C6 H6A 109.8 . . ?
N1 C6 H6B 109.8 . . ?
C6 C6 H6A 109.8 2_755 . ?
C6 C6 H6B 109.8 2_755 . ?
H6A C6 H6B 108.3 . . ?
N1 C7 C5 112.4(13) . 2_755 ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C5 C7 H7A 109.1 2_755 . ?
C5 C7 H7B 109.1 2_755 . ?
H7A C7 H7B 107.9 . . ?
Br1A C3A I1A 14.5(10) . . ?
C2 C3A I1A 125.3(10) . . ?
C2 C3A Br1A 125.6(8) . . ?
C4A C3A I1A 111.4(9) 5_666 . ?
C4A C3A Br1A 113.6(7) 5_666 . ?
C4A C3A C2 120.8(9) 5_666 . ?
I1B C4A Br1B 21.1(11) . . ?
C2 C4A I1B 132.9(12) . . ?
C2 C4A Br1B 136.1(11) . . ?
C2 C4A C3B 112.8(8) . 5_666 ?
C3A C4A I1B 106.6(11) 5_666 . ?
C3A C4A Br1B 103.4(11) 5_666 . ?
C3A C4A C2 119.3(9) 5_666 . ?
C3A C4A C3B 22.0(9) 5_666 5_666 ?
C3B C4A I1B 113.8(12) 5_666 . ?
C3B C4A Br1B 102.8(11) 5_666 . ?
I1A C3B Br1A 13.5(9) . . ?
C2 C3B I1A 122.7(13) . . ?
C2 C3B Br1A 114.6(11) . . ?
C4B C3B I1A 112.5(11) 5_666 . ?
C4B C3B Br1A 113.4(11) 5_666 . ?
C4B C3B C2 119.2(15) 5_666 . ?
Br1B C4B I1B 18.5(11) . . ?
C2 C4B I1B 112.1(13) . . ?
C2 C4B Br1B 126.0(15) . . ?
C2 C4B C3A 112.0(12) . 5_666 ?
C3A C4B I1B 89.1(13) 5_666 . ?
C3A C4B Br1B 93.7(12) 5_666 . ?
C3B C4B I1B 102.5(14) 5_666 . ?
C3B C4B Br1B 100.9(11) 5_666 . ?
C3B C4B C2 120.9(15) 5_666 . ?
C3B C4B C3A 22.1(11) 5_666 5_666 ?

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
I1A I1B Br1B Br1A -1.3(12) 5_666 . . 5_666 ?
I1A I1B Br1B C4A 71.1(16) 5_666 . . . ?
I1A I1B Br1B C4B 74.3(15) 5_666 . . . ?
I1B I1A Br1A Br1B 1.8(17) 5_666 . . 5_666 ?
I1B I1A Br1A C3A -67.9(7) 5_666 . . . ?
I1B I1A Br1A C3B -71.0(16) 5_666 . . . ?
Br1A I1B Br1B I1A 1.3(12) 5_666 . . 5_666 ?
Br1A I1B Br1B C4A 72.4(8) 5_666 . . . ?
Br1A I1B Br1B C4B 75.6(10) 5_666 . . . ?
Br1B I1A Br1A I1B -1.8(17) 5_666 . . 5_666 ?
Br1B I1A Br1A C3A -69.7(11) 5_666 . . . ?
Br1B I1A Br1A C3B -72.8(14) 5_666 . . . ?
Zn1 O1 C1 O2 6.8(17) . . . . ?
Zn1 O1 C1 C2 -170.0(6) . . . . ?
Zn1 O2 C1 O1 -11.0(17) 2_655 . . . ?
Zn1 O2 C1 C2 165.9(6) 2_655 . . . ?
Zn1 N1 C5 C7 -171.4(12) . . . 2_755 ?
Zn1 N1 C6 C6 -165.4(13) . . . 2_755 ?
Zn1 N1 C7 C5 -171.0(12) . . . 2_755 ?
O1 C1 C2 C3A -155.6(11) . . . . ?
O1 C1 C2 C4A 24.3(14) . . . . ?
O1 C1 C2 C3B 176.4(15) . . . . ?
O1 C1 C2 C4B -3.7(18) . . . . ?
O2 C1 C2 C3A 27.2(15) . . . . ?
O2 C1 C2 C4A -152.9(10) . . . . ?
O2 C1 C2 C3B -0.7(18) . . . . ?
O2 C1 C2 C4B 179.1(14) . . . . ?
C1 C2 C3A I1A -18.0(18) . . . . ?
C1 C2 C3A Br1A -0.2(17) . . . . ?
C1 C2 C3A C4A -178.4(10) . . . 5_666 ?
C1 C2 C4A I1B 13(2) . . . . ?
C1 C2 C4A Br1B -16(2) . . . . ?
C1 C2 C4A C3A 178.4(10) . . . 5_666 ?
C1 C2 C4A C3B -158.1(11) . . . 5_666 ?
C1 C2 C3B I1A 33(2) . . . . ?
C1 C2 C3B Br1A 46(2) . . . . ?
C1 C2 C3B C4B -175.2(16) . . . 5_666 ?
C1 C2 C4B I1B 54.1(19) . . . . ?
C1 C2 C4B Br1B 40(2) . . . . ?
C1 C2 C4B C3A 152.4(11) . . . 5_666 ?
C1 C2 C4B C3B 175.1(16) . . . 5_666 ?
C5 N1 C5 C7 8.6(12) 3_556 . . 2_755 ?
C5 N1 C6 C6 -41.8(19) 3_556 . . 2_755 ?
C5 N1 C6 C6 95.6(18) . . . 2_755 ?
C5 N1 C7 C5 -70.6(15) 3_556 . . 2_755 ?
C5 N1 C7 C5 68.8(15) . . . 2_755 ?
C6 N1 C5 C7 -69.0(15) . . . 2_755 ?
C6 N1 C5 C7 64.1(16) 3_556 . . 2_755 ?
C6 N1 C6 C6 14.6(13) 3_556 . . 2_755 ?
C6 N1 C7 C5 -49.3(17) 3_556 . . 2_755 ?
C6 N1 C7 C5 86.8(17) . . . 2_755 ?
C7 N1 C5 C7 -49.8(15) . . . 2_755 ?
C7 N1 C5 C7 84.4(15) 3_556 . . 2_755 ?
C7 N1 C6 C6 -62.2(16) . . . 2_755 ?
C7 N1 C6 C6 72.6(17) 3_556 . . 2_755 ?
C7 N1 C7 C5 9.0(12) 3_556 . . 2_755 ?
C3A I1A Br1A I1B 67.9(7) . . . 5_666 ?
C3A I1A Br1A Br1B 69.7(11) . . . 5_666 ?
C3A I1A Br1A C3B -3.1(13) . . . . ?
C3A C2 C4A I1B -167.2(17) . . . . ?
C3A C2 C4A Br1B 163.4(17) . . . . ?
C3A C2 C4A C3A -1.7(19) . . . 5_666 ?
C3A C2 C4A C3B 21.8(17) . . . 5_666 ?
C3A C2 C3B I1A -68(2) . . . . ?
C3A C2 C3B Br1A -55(2) . . . . ?
C3A C2 C3B C4B 84(3) . . . 5_666 ?
C3A C2 C4B I1B -151.2(12) . . . . ?
C3A C2 C4B Br1B -165.2(16) . . . . ?
C3A C2 C4B C3A -53(2) . . . 5_666 ?
C3A C2 C4B C3B -30(3) . . . 5_666 ?
C4A I1B Br1B I1A -71.1(16) . . . 5_666 ?
C4A I1B Br1B Br1A -72.4(8) . . . 5_666 ?
C4A I1B Br1B C4B 3.2(13) . . . . ?
C4A C2 C3A I1A 162.1(12) . . . . ?
C4A C2 C3A Br1A 180.0(10) . . . . ?
C4A C2 C3A C4A 1.7(19) . . . 5_666 ?
C4A C2 C3B I1A -174.2(14) . . . . ?
C4A C2 C3B Br1A -161.9(10) . . . . ?
C4A C2 C3B C4B -23(3) . . . 5_666 ?
C4A C2 C4B I1B -39(2) . . . . ?
C4A C2 C4B Br1B -53(2) . . . . ?
C4A C2 C4B C3A 59(2) . . . 5_666 ?
C4A C2 C4B C3B 82(3) . . . 5_666 ?
C3B I1A Br1A I1B 71.0(16) . . . 5_666 ?
C3B I1A Br1A Br1B 72.8(14) . . . 5_666 ?
C3B I1A Br1A C3A 3.1(13) . . . . ?
C3B C2 C3A I1A 77(3) . . . . ?
C3B C2 C3A Br1A 94(3) . . . . ?
C3B C2 C3A C4A -84(3) . . . 5_666 ?
C3B C2 C4A I1B -141(2) . . . . ?
C3B C2 C4A Br1B -170(2) . . . . ?
C3B C2 C4A C3A 24(2) . . . 5_666 ?
C3B C2 C4A C3B 48(2) . . . 5_666 ?
C3B C2 C4B I1B -126.1(17) . . . . ?
C3B C2 C4B Br1B -140(2) . . . . ?
C3B C2 C4B C3A -28(2) . . . 5_666 ?
C3B C2 C4B C3B -5(3) . . . 5_666 ?
C4B I1B Br1B I1A -74.3(15) . . . 5_666 ?
C4B I1B Br1B Br1A -75.6(10) . . . 5_666 ?
C4B I1B Br1B C4A -3.2(13) . . . . ?
C4B C2 C3A I1A -171.2(15) . . . . ?
C4B C2 C3A Br1A -153.3(14) . . . . ?
C4B C2 C3A C4A 28(2) . . . 5_666 ?
C4B C2 C4A I1B 113(3) . . . . ?
C4B C2 C4A Br1B 83(3) . . . . ?
C4B C2 C4A C3A -82(2) . . . 5_666 ?
C4B C2 C4A C3B -58(2) . . . 5_666 ?
C4B C2 C3B I1A -146.5(17) . . . . ?
C4B C2 C3B Br1A -134.2(15) . . . . ?
C4B C2 C3B C4B 5(3) . . . 5_666 ?

_iucr_refine_instructions_details 
;
TITL Compound X
CELL 0.71073 9.627 13.267 17.219 90 90 90
ZERR 2 0.0003 0.0004 0.0005 0 0 0
LATT 1
SYMM -X,0.5-Y,+Z
SYMM +X,0.5-Y,0.5-Z
SYMM -X,+Y,0.5-Z
SFAC C H N O Zn I Br
UNIT 59.6 72.4 9.2 21.2 4 1.2 2.8
EQIV $1 1-X,1-Y,1-Z
EQIV $2 +X,0.5-Y,1.5-Z
EQIV $3 2-X,+Y,1.5-Z
DFIX 1.4 0.005 C2 C3A C2 C3B C2 C4A C2 C4B
DFIX 1.4 0.005 C3A C4A_$1
DFIX 1.4 0.005 C4B C3B_$1
SADI 0.005 C3A I1A C4A I1B
SADI 0.005 C3B Br1A C4B Br1B
SIMU 0.01 0.02 2 Br1A I1A
SIMU 0.01 0.02 2 Br1B I1B
ISOR 0.01 0.02 C3A C3B C4A C4B C5 C6 C7
ISOR 0.015 0.03 I1A I1B Br1B Br1A
EADP C4A C4B
EADP C3A C3B
EADP Br1A I1A
 
L.S. 20
PLAN  3
SIZE 0.08 0.6 0.12
TEMP -123
FREE C3B C4A_$1
FREE C3A C4B_$1
FREE C3A C3B
FREE C4B C4A
FREE C7 C5_$2
FREE H5b C7_$2
FREE C5 C7_$2
FREE C5 C5_$3
GRID
BOND $H
CONF
MORE -1
fmap 2
acta
MERG 2
SHEL 5.8 0.84
OMIT -3 180
OMIT 3 0 0
OMIT 2 0 2
REM <olex2.extras>
REM <HklSrc "%.\\k14adb2.hkl">
REM </olex2.extras>
 
WGHT    0.135300   15.365001
FVAR       2.13682
I1A   6    0.194187    0.506367    0.598488    10.12000    0.10151    0.12513 =
         0.10883    0.06112    0.05361    0.04530
I1B   6    0.769222    0.332959    0.510885    10.03000    0.07455    0.09326 =
         0.07635    0.02170   -0.00337    0.01253
BR1A  7    0.216624    0.533231    0.615936    10.30000    0.10151    0.12513 =
         0.10883    0.06112    0.05361    0.04530
BR1B  7    0.809398    0.377889    0.525198    10.05000    0.08159    0.10042 =
         0.08442    0.02149   -0.00471    0.01683
ZN1   5    0.653693    0.250000    0.750000    10.50000    0.01523    0.04141 =
         0.02249    0.00119    0.00000    0.00000
O1    4    0.611716    0.352123    0.665418    11.00000    0.03148    0.11279 =
         0.06663    0.06420   -0.00147    0.00910
O2    4    0.386181    0.357085    0.668855    11.00000    0.02739    0.11262 =
         0.08118    0.06359   -0.00419    0.00248
N1    3    0.865938    0.250000    0.750000    10.50000    0.01772    0.04334 =
         0.02276   -0.01087    0.00000    0.00000
C1    1    0.499824    0.379380    0.641776    11.00000    0.03050    0.05375 =
         0.03994    0.01865   -0.00687    0.00133
C2    1    0.496753    0.443811    0.568758    11.00000    0.03381    0.06972 =
         0.03954    0.02155    0.00457   -0.00087
PART 1
C5    1    0.919612    0.345311    0.713189    10.50000    0.03257    0.04584 =
         0.06156    0.00806   -0.00173    0.00301
AFIX  23
H5A   2    0.898229    0.403934    0.746694    10.50000   -1.20000
H5B   2    0.874715    0.355876    0.662108    10.50000   -1.20000
AFIX   0
PART 0
PART 2
C6    1    0.922837    0.263892    0.670853    10.50000    0.03024    0.05798 =
         0.02630    0.00944    0.00061   -0.00407
AFIX  23
H6A   2    0.911169    0.334905    0.654439    10.50000   -1.20000
H6B   2    0.872034    0.220457    0.633719    10.50000   -1.20000
AFIX   0
PART 0
PART 1
C7    1    0.924907    0.164944    0.703138    10.50000    0.04237    0.05592 =
         0.05407   -0.02646    0.00083   -0.00210
AFIX  23
H7A   2    0.903772    0.176337    0.647560    10.50000   -1.20000
H7B   2    0.879591    0.101202    0.719005    10.50000   -1.20000
AFIX   0
PART 0
C3A   1    0.388304    0.509965    0.550677    10.65000    0.03056    0.03532 =
         0.03919    0.00247    0.00791   -0.00245
C4A   1    0.610260    0.434635    0.518338    10.65000    0.03527    0.03579 =
         0.04044    0.00304   -0.00185   -0.00232
C3B   1    0.372271    0.474606    0.534315    10.35000    0.03056    0.03532 =
         0.03919    0.00247    0.00791   -0.00245
C4B   1    0.623416    0.472737    0.535909    10.35000    0.03527    0.03579 =
         0.04044    0.00304   -0.00185   -0.00232
HKLF 4
 
REM  Compound X
REM R1 =  0.0950 for    1559 Fo > 4sig(Fo)  and  0.1186 for all    1953 data
REM    128 parameters refined using     86 restraints
 
END  
     
WGHT      0.1353     15.3652 

REM Highest difference peak  1.364,  deepest hole -1.171,  1-sigma level  0.156
Q1    1   0.7870  0.1599  0.5122  11.00000  0.05    0.89
Q2    1   0.6475  0.5007  0.5027  11.00000  0.05    0.64
Q3    1   0.3009  0.5828  0.6478  11.00000  0.05    0.62

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0950 for 1559 Fo > 4sig(Fo) and 0.1186 for all 32016 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 1.36, deepest hole -1.17
  REM Mean Shift 0, Max Shift 0.000.
  
  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.1186
  REM R1_gt = 0.0950
  REM wR_ref = 0.2667
  REM GOOF = 1.111
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 32016
  REM Reflections_gt = 1559
  REM Parameters = n/a
  REM Hole = -1.17
  REM Peak = 1.36
  REM Flack = n/a
  
  
;
_olex2_submission_special_instructions 'No special instructions were received'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

####################################################################### 
# 
# 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_s15lkc31
_database_code_depnum_ccdc_archive 'CCDC 1431185'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
_audit_creation_date             2015-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C44 H24 Br3.04 N4 O16 Zn4)'
_chemical_formula_sum            'C22 H18.48 Br1.52 N2 O8 Zn2'
_chemical_formula_weight         691.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
H H 0.0000 0.0000 '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      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'A m m m'
_space_group_name_Hall           '-A 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   9.6342(14)
_cell_length_b                   16.488(3)
_cell_length_c                   14.229(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2260.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    889

_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      69.0000
_cell_measurement_theta_min      4.5920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.122

_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54896
_exptl_absorpt_correction_type   multi-scan
_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)

Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             683

_exptl_crystal_size_max          0.1363
_exptl_crystal_size_mid          0.0647
_exptl_crystal_size_min          0.0643
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2827
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.351
_diffrn_reflns_theta_min         4.590
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1069
_reflns_number_total             1229

_reflns_special_details          
;
The bromine is disordered around the phenyl ring of the 
ligand, such that the 0.76 bromine present per one zinc 
is disordered in a 0.135 :0.055 ratio between the half 
occupancy C3 and C3A. Disordered hydrogens in this 
phenyl moiety could not be reliably located and 
hence were omitted from the refinement. 

Zn1, N1, and C6 are located on special positions. 
This necessarily means that the dabco carbons are 
disordered. These were modelled as C4, C5 and C6, 
with occupancies of 0.305, 0.305 and 0.28, respectively. 
ADP restraints were applied to these partial occupancy 
carbon atoms to assist anisotropic convergence.

It is likely that there is a small amount of diffuse 
solvent present in the framework pores. However, 
analysis PLATON SQUEEZE suggested that this was 
minimal -- although said findings from PLATON are 
not optimally reliable owing to the disorder of 
the ligand phenyl ring over 2 sites coupled with 
the bromine disorder.  

While there is some void space in the structure,
analysis from SQUEEZE suggests very little electron density.
This aligns with the evidence in the difference Fourier map
and, hence, the SQUEEZE data were not employed in this
refinement.
 
# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.088  0.500  0.000       255         9 ' '
   2 -0.078  0.000  0.500       255         9 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_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, 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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1229
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0905
_refine_ls_restrained_S_all      1.130
_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)+(0.1916P)²+0.1827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2471
_refine_ls_wR_factor_ref         0.2562
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(Br1B) \\sim Ueq, Uanis(Br1A) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.06
3. Others
 Fixed Sof: Br1A(0.135) Br1B(0.055) C3(0.5) C3A(0.5) C4(0.305) H4A(0.305)
 H4B(0.305) C5(0.305) H5A(0.305) H5B(0.305) C6(0.14) H6A(0.14) H6B(0.14)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
;
_atom_sites_solution_hydrogens   geom
_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
Br1A Br 0.2294(14) 0.1252(8) 0.2763(10) 0.221(9) Uani 0.135 1 d . U . A 2
Br1B Br 0.231(3) 0.2488(13) 0.098(2) 0.189(15) Uani 0.055 1 d . U . B 1
Zn1 Zn 0.34680(11) 0.0000 0.0000 0.0393(5) Uani 1 4 d S T P C .
O1 O 0.3852(5) 0.0854(3) 0.0978(4) 0.0865(17) Uani 1 1 d . . . . .
N1 N 0.1330(8) 0.0000 0.0000 0.0460(17) Uani 1 4 d S T P . .
C1 C 0.5000 0.1114(5) 0.1237(6) 0.0603(19) Uani 1 2 d S T P . .
C2 C 0.5000 0.1819(6) 0.1904(8) 0.081(3) Uani 1 2 d S T P . .
C3 C 0.390(2) 0.1991(14) 0.2484(17) 0.099(8) Uani 0.5 1 d . . . A 2
C3A C 0.3879(19) 0.2297(12) 0.1970(14) 0.092(7) Uani 0.5 1 d . . . B 1
C4 C 0.0791(19) 0.0812(11) 0.0254(15) 0.061(6) Uani 0.305 1 d . U . C 1
H4A H 0.1127 0.1210 -0.0193 0.073 Uiso 0.305 1 calc R . . C 1
H4B H 0.1127 0.0962 0.0873 0.073 Uiso 0.305 1 calc R . . C 1
C5 C 0.0802(15) 0.0540(11) 0.0780(12) 0.052(4) Uani 0.305 1 d . U . C 2
H5A H 0.1142 0.1089 0.0689 0.063 Uiso 0.305 1 calc R . . C 2
H5B H 0.1142 0.0345 0.1380 0.063 Uiso 0.305 1 calc R . . C 2
C6 C 0.080(4) 0.0000 0.095(2) 0.069(8) Uani 0.28 2 d S TU P C 3
H6A H 0.1131 0.0476 0.1275 0.083 Uiso 0.14 1 calc R . . C 3
H6B H 0.1131 -0.0476 0.1275 0.083 Uiso 0.14 1 calc R . . C 3

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1A 0.186(10) 0.246(13) 0.232(12) -0.178(12) 0.149(10) -0.166(10)
Br1B 0.19(2) 0.119(13) 0.26(3) -0.125(17) -0.17(2) 0.089(15)
Zn1 0.0207(7) 0.0427(7) 0.0547(7) 0.000 0.000 0.000
O1 0.042(2) 0.096(3) 0.123(4) -0.071(3) 0.000(2) -0.003(2)
N1 0.022(3) 0.052(4) 0.064(4) 0.000 0.000 0.000
C1 0.040(4) 0.064(4) 0.076(4) -0.031(4) 0.000 0.000
C2 0.054(5) 0.083(5) 0.107(7) -0.051(6) 0.000 0.000
C3 0.053(9) 0.121(18) 0.123(14) -0.063(14) 0.022(11) -0.030(11)
C3A 0.040(7) 0.102(14) 0.133(16) -0.067(13) -0.033(10) 0.015(8)
C4 0.043(8) 0.059(7) 0.080(15) -0.001(8) -0.005(8) 0.000(7)
C5 0.019(7) 0.081(12) 0.057(9) -0.029(9) -0.005(6) -0.006(7)
C6 0.046(14) 0.097(16) 0.065(13) 0.000 -0.008(12) 0.000

_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
Br1A C3 2.01(2) . ?
Br1B C3A 2.09(2) . ?
Zn1 Zn1 2.952(2) 9_655 ?
Zn1 O1 2.014(4) 12 ?
Zn1 O1 2.014(4) 10 ?
Zn1 O1 2.014(4) . ?
Zn1 O1 2.014(4) 3 ?
Zn1 N1 2.060(8) . ?
O1 C1 1.242(5) . ?
N1 C4 1.480(19) 10 ?
N1 C4 1.480(19) 3 ?
N1 C4 1.480(19) . ?
N1 C4 1.480(19) 12 ?
N1 C5 1.511(15) 3 ?
N1 C5 1.511(15) 10 ?
N1 C5 1.511(15) 12 ?
N1 C5 1.511(15) . ?
N1 C6 1.44(4) . ?
N1 C6 1.44(4) 10 ?
C1 O1 1.242(5) 11_655 ?
C1 C2 1.500(10) . ?
C2 C3 1.37(2) 11_655 ?
C2 C3 1.37(2) . ?
C2 C3A 1.340(18) 11_655 ?
C2 C3A 1.340(18) . ?
C3 C3 1.68(5) 7 ?
C3A C3A 1.65(4) 7 ?
C4 C4 1.52(4) 11 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C5 1.54(3) 11 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C6 1.53(7) 2 ?
C6 H6A 0.9700 . ?
C6 H6B 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 Zn1 79.41(13) 10 9_655 ?
O1 Zn1 Zn1 79.41(13) . 9_655 ?
O1 Zn1 Zn1 79.41(13) 3 9_655 ?
O1 Zn1 Zn1 79.41(13) 12 9_655 ?
O1 Zn1 O1 88.7(4) 3 10 ?
O1 Zn1 O1 87.4(4) 3 12 ?
O1 Zn1 O1 87.4(4) . 10 ?
O1 Zn1 O1 158.8(3) . 3 ?
O1 Zn1 O1 88.7(4) . 12 ?
O1 Zn1 O1 158.8(3) 12 10 ?
O1 Zn1 N1 100.59(13) 12 . ?
O1 Zn1 N1 100.59(13) 10 . ?
O1 Zn1 N1 100.59(13) . . ?
O1 Zn1 N1 100.59(13) 3 . ?
N1 Zn1 Zn1 180.0 . 9_655 ?
C1 O1 Zn1 127.6(4) . . ?
C4 N1 Zn1 110.5(8) . . ?
C4 N1 Zn1 110.5(8) 10 . ?
C4 N1 Zn1 110.5(8) 3 . ?
C4 N1 Zn1 110.5(8) 12 . ?
C4 N1 C4 138.9(16) 12 10 ?
C4 N1 C4 28.3(16) . 10 ?
C4 N1 C4 138.9(16) 3 . ?
C4 N1 C4 129.4(16) 12 . ?
C4 N1 C4 28.3(16) 3 12 ?
C4 N1 C4 129.4(16) 3 10 ?
C5 N1 Zn1 109.7(6) 12 . ?
C5 N1 Zn1 109.7(6) . . ?
C5 N1 Zn1 109.7(6) 3 . ?
C5 N1 Zn1 109.7(6) 10 . ?
C5 N1 C5 72.2(15) . 12 ?
C5 N1 C5 94.5(15) 12 3 ?
C5 N1 C5 140.7(12) . 3 ?
C5 N1 C5 72.2(15) 3 10 ?
C5 N1 C5 140.7(12) 12 10 ?
C5 N1 C5 94.5(15) . 10 ?
C6 N1 Zn1 110.9(14) . . ?
C6 N1 Zn1 110.9(14) 10 . ?
C6 N1 C6 138(3) . 10 ?
O1 C1 O1 125.8(7) . 11_655 ?
O1 C1 C2 117.1(3) 11_655 . ?
O1 C1 C2 117.1(3) . . ?
C3 C2 C1 122.7(10) . . ?
C3 C2 C1 122.7(10) 11_655 . ?
C3 C2 C3 101(2) 11_655 . ?
C3A C2 C1 120.0(8) . . ?
C3A C2 C1 120.0(8) 11_655 . ?
C3A C2 C3A 107.4(19) 11_655 . ?
C2 C3 Br1A 126.0(14) . . ?
C2 C3 C3 102.9(18) . 7 ?
C3 C3 Br1A 127.0(9) 7 . ?
C2 C3A Br1B 128.5(15) . . ?
C2 C3A C3A 107.6(15) . 7 ?
C3A C3A Br1B 123.8(12) 7 . ?
N1 C4 C4 110.5(8) . 11 ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C4 C4 H4A 109.5 11 . ?
C4 C4 H4B 109.5 11 . ?
H4A C4 H4B 108.1 . . ?
N1 C5 C5 109.7(6) . 11 ?
N1 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
C5 C5 H5A 109.7 11 . ?
C5 C5 H5B 109.7 11 . ?
H5A C5 H5B 108.2 . . ?
N1 C6 C6 110.9(14) . 2 ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
C6 C6 H6A 109.5 2 . ?
C6 C6 H6B 109.5 2 . ?
H6A C6 H6B 108.0 . . ?

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 O1 -4.9(17) . . . 11_655 ?
Zn1 O1 C1 C2 173.5(7) . . . . ?
Zn1 N1 C4 C4 179.999(1) . . . 11 ?
Zn1 N1 C5 C5 179.999(2) . . . 11 ?
Zn1 N1 C6 C6 180.000(1) . . . 2 ?
O1 C1 C2 C3 -24(2) 11_655 . . 11_655 ?
O1 C1 C2 C3 157.3(17) . . . 11_655 ?
O1 C1 C2 C3 -157.3(17) 11_655 . . . ?
O1 C1 C2 C3 24(2) . . . . ?
O1 C1 C2 C3A 157.8(16) 11_655 . . . ?
O1 C1 C2 C3A -157.8(16) . . . 11_655 ?
O1 C1 C2 C3A 21(2) 11_655 . . 11_655 ?
O1 C1 C2 C3A -21(2) . . . . ?
C1 C2 C3 Br1A 13(3) . . . . ?
C1 C2 C3 C3 -144.9(13) . . . 7 ?
C1 C2 C3A Br1B -23(3) . . . . ?
C1 C2 C3A C3A 153.9(13) . . . 7 ?
C3 C2 C3 Br1A -127.9(14) 11_655 . . . ?
C3 C2 C3 C3 74(3) 11_655 . . 7 ?
C3 C2 C3A Br1B -129(4) . . . . ?
C3 C2 C3A Br1B 158(2) 11_655 . . . ?
C3 C2 C3A C3A 47.9(18) . . . 7 ?
C3 C2 C3A C3A -24(3) 11_655 . . 7 ?
C3A C2 C3 Br1A -164.8(16) 11_655 . . . ?
C3A C2 C3 Br1A 112(3) . . . . ?
C3A C2 C3 C3 37(3) 11_655 . . 7 ?
C3A C2 C3 C3 -47(2) . . . 7 ?
C3A C2 C3A Br1B 118.3(19) 11_655 . . . ?
C3A C2 C3A C3A -64(3) 11_655 . . 7 ?
C4 N1 C4 C4 -0.002(1) 3 . . 11 ?
C4 N1 C4 C4 84.6(4) 10 . . 11 ?
C4 N1 C4 C4 -37.6(19) 12 . . 11 ?
C4 N1 C5 C5 -43.3(11) 3 . . 11 ?
C4 N1 C5 C5 -62.0(9) 12 . . 11 ?
C4 N1 C5 C5 76.6(10) 10 . . 11 ?
C4 N1 C5 C5 82.2(17) . . . 11 ?
C4 N1 C6 C6 65.3(8) 10 . . 2 ?
C4 N1 C6 C6 -75.1(10) 12 . . 2 ?
C4 N1 C6 C6 75.1(10) . . . 2 ?
C4 N1 C6 C6 -65.3(8) 3 . . 2 ?
C5 N1 C4 C4 -62.6(9) 12 . . 11 ?
C5 N1 C4 C4 78.0(8) 10 . . 11 ?
C5 N1 C4 C4 43.6(10) 3 . . 11 ?
C5 N1 C4 C4 -85.0(16) . . . 11 ?
C5 N1 C5 C5 67.2(8) 10 . . 11 ?
C5 N1 C5 C5 -0.002(2) 3 . . 11 ?
C5 N1 C5 C5 -74.9(6) 12 . . 11 ?
C5 N1 C6 C6 45.6(10) 10 . . 2 ?
C5 N1 C6 C6 -85(2) 12 . . 2 ?
C5 N1 C6 C6 -45.6(10) 3 . . 2 ?
C5 N1 C6 C6 85(2) . . . 2 ?
C6 N1 C4 C4 65.0(13) 10 . . 11 ?
C6 N1 C4 C4 -74.6(15) . . . 11 ?
C6 N1 C5 C5 45.2(14) 10 . . 11 ?
C6 N1 C5 C5 -81(3) . . . 11 ?
C6 N1 C6 C6 0.000(2) 10 . . 2 ?

_iucr_refine_instructions_details 
;
TITL s15lkc31rint in Ammm #65
REM reset to Ammm #65
CELL 1.54184 9.634223 16.487681 14.229091 90 90 90
ZERR 2 0.001408 0.003122 0.003344 0 0 0
LATT 5
SYMM -X,-Y,+Z
SYMM +X,-Y,-Z
SYMM -X,+Y,-Z
SFAC Br C N O Zn H
UNIT 3.04 44 4 16 4 36.96
EQIV $1 +X,-Y,+Z
EQIV $2 +X,+Y,-Z
EQIV $3 -X,+Y,-Z
ISOR 0.02 0.04 C4 C5 C6
ISOR 0.03 0.06 Br1B Br1A
 
L.S. 12
PLAN  2
TEMP 25(2)
FREE C4 C6
FREE C4 C5
FREE C4 C4_$2
FREE C4 C4_$3
FREE C5 C6
FREE C5 C5_$1
BOND
MORE -1
BOND $H
CONF
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\s15lkc31.hkl">
REM </olex2.extras>
 
WGHT    0.191600    0.182700
FVAR       4.63786
PART 2
BR1A  1    0.229381    0.125175    0.276275    10.13500    0.18568    0.24599 =
         0.23184   -0.17798    0.14864   -0.16603
PART 0
PART 1
BR1B  1    0.231367    0.248792    0.097840    10.05500    0.18552    0.11870 =
         0.26266   -0.12536   -0.17063    0.08932
PART 0
ZN1   5    0.346803    0.000000    0.000000    10.25000    0.02068    0.04267 =
         0.05470    0.00000    0.00000    0.00000
O1    4    0.385215    0.085426    0.097782    11.00000    0.04160    0.09552 =
         0.12252   -0.07063   -0.00035   -0.00262
N1    3    0.132969    0.000000    0.000000    10.25000    0.02195    0.05168 =
         0.06448    0.00000    0.00000    0.00000
C1    2    0.500000    0.111449    0.123707    10.50000    0.04030    0.06407 =
         0.07645   -0.03111    0.00000    0.00000
C2    2    0.500000    0.181883    0.190386    10.50000    0.05424    0.08310 =
         0.10678   -0.05082    0.00000    0.00000
PART 2
C3    2    0.389871    0.199102    0.248396    10.50000    0.05294    0.12129 =
         0.12285   -0.06278    0.02187   -0.02999
PART 0
PART 1
C3A   2    0.387906    0.229675    0.197017    10.50000    0.03988    0.10235 =
         0.13303   -0.06652   -0.03297    0.01541
C4    2    0.079058    0.081175    0.025402    10.30500    0.04350    0.05935 =
         0.07987   -0.00141   -0.00505    0.00034
AFIX  23
H4A   6    0.112736    0.120997   -0.019298    10.30500   -1.20000
H4B   6    0.112733    0.096164    0.087254    10.30500   -1.20000
AFIX   0
PART 0
PART 2
C5    2    0.080158    0.054033    0.077981    10.30500    0.01908    0.08095 =
         0.05694   -0.02903   -0.00465   -0.00594
AFIX  23
H5A   6    0.114155    0.108850    0.068887    10.30500   -1.20000
H5B   6    0.114153    0.034524    0.138034    10.30500   -1.20000
AFIX   0
PART 0
PART 3
C6    2    0.079602    0.000000    0.094522    10.14000    0.04607    0.09710 =
         0.06465    0.00000   -0.00817    0.00000
AFIX  23
H6A   6    0.113137    0.047610    0.127510    10.14000   -1.20000
H6B   6    0.113137   -0.047610    0.127510    10.14000   -1.20000
AFIX   0
HKLF 4
 
REM  s15lkc31rint in Ammm #65
REM R1 =  0.0905 for    1069 Fo > 4sig(Fo)  and  0.0981 for all    1229 data
REM     90 parameters refined using     30 restraints
 
END  
     
WGHT      0.1916      0.1827 

REM Highest difference peak  1.313,  deepest hole -0.718,  1-sigma level  0.142
Q1    1   0.3488  0.0340  0.0489  11.00000  0.05    1.31
Q2    1   0.1797  0.1871  0.1936  11.00000  0.05    0.73

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0905 for 1069 Fo > 4sig(Fo) and 0.0981 for all 2827 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 1.31, deepest hole -0.72
  REM Mean Shift 0, Max Shift 0.000.
  
  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0981
  REM R1_gt = 0.0905
  REM wR_ref = 0.2562
  REM GOOF = 1.121
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 2827
  REM Reflections_gt = 1069
  REM Parameters = n/a
  REM Hole = -0.72
  REM Peak = 1.31
  REM Flack = n/a
  
  
;
_olex2_submission_special_instructions 'No special instructions were received'
_diffrn_ambient_environment      air
_diffrn_detector                 'CCD plate'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_source_type              'SuperNova (Cu) X-ray Source'

