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

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

data_FJI-Y7
_database_code_depnum_ccdc_archive 'CCDC 1015111'
_audit_update_record             
;
2018-07-05 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39.50 H48.90 N6.50 O16.20 Zn2'
_chemical_formula_weight         1004.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.386(3)
_cell_length_b                   25.150(3)
_cell_length_c                   17.6282(17)
_cell_angle_alpha                90
_cell_angle_beta                 114.178(3)
_cell_angle_gamma                90
_cell_volume                     10267.7(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3120
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      24.67

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             4168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.268
_exptl_absorpt_coefficient_mu    1.002
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            27927
_diffrn_reflns_av_unetI/netI     0.1644
_diffrn_reflns_av_R_equivalents  0.1680
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.007
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_full        25.046
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             8893
_reflns_number_gt                4111
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1184P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8893
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2465
_refine_ls_wR_factor_gt          0.2117
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form

_vrf_CHEMW03_FJI-Y7              
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
           From the CIF: _cell_formula_units_Z                    8
           From the CIF: _chemical_formula_weight          1004.69
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   28.00  336.31
           H         1.01   12.00   12.10
           N        14.01    2.00   28.01
           O        16.00   12.00  191.99
           Zn       65.39    2.00  130.78
           Calculated formula weight              699.19     
RESPONSE: The calculated and reported molecular weights differ by the 
mass of the additional 2 dimethyl ammonium cations, 1.7 water molecules and 
2.5 DMF  molecules, that could not be modelled appropriately from residual 
electron density peaks. 
;

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 -0.25175(3) 0.14361(4) 0.24273(5) 0.0338(3) Uani 1 1 d . . . . .
Zn2 Zn 0.000000 0.44679(5) 0.250000 0.0332(4) Uani 1 2 d S T P . .
Zn3 Zn 0.000000 0.15772(5) 0.750000 0.0311(4) Uani 1 2 d S T P . .
C1 C 0.1572(3) 0.2923(4) 0.7143(5) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.0965(3) 0.2678(3) 0.6702(5) 0.032(2) Uani 1 1 d . . . . .
C3 C 0.0601(3) 0.2820(3) 0.5900(5) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.072358 0.306196 0.559213 0.044 Uiso 1 1 calc R U . . .
C4 C 0.0044(4) 0.2596(3) 0.5551(5) 0.038(2) Uani 1 1 d . . . . .
C5 C -0.0103(3) 0.2257(3) 0.6040(5) 0.034(2) Uani 1 1 d . . . . .
H5 H -0.048184 0.211257 0.581216 0.041 Uiso 1 1 calc R U . . .
C6 C 0.0781(4) 0.2325(3) 0.7143(5) 0.035(2) Uani 1 1 d . . . . .
H6 H 0.103904 0.223183 0.769196 0.042 Uiso 1 1 calc R U . . .
C7 C -0.0364(3) 0.2716(3) 0.4684(5) 0.037(2) Uani 1 1 d . . . . .
C8 C -0.0841(4) 0.2380(3) 0.4270(5) 0.041(2) Uani 1 1 d . . . . .
H8 H -0.090008 0.208160 0.455719 0.050 Uiso 1 1 calc R U . . .
C9 C -0.1227(3) 0.2474(4) 0.3451(5) 0.042(2) Uani 1 1 d . . . . .
C10 C -0.1138(3) 0.2903(3) 0.3040(5) 0.039(2) Uani 1 1 d . . . . .
H10 H -0.139674 0.296473 0.247854 0.047 Uiso 1 1 calc R U . . .
C11 C -0.0680(3) 0.3248(3) 0.3421(5) 0.038(2) Uani 1 1 d . . . . .
C12 C -0.0296(3) 0.3149(3) 0.4254(5) 0.038(2) Uani 1 1 d . . . . .
H12 H 0.001678 0.338635 0.452400 0.045 Uiso 1 1 calc R U . . .
C13 C -0.1711(4) 0.2097(4) 0.3020(7) 0.048(2) Uani 1 1 d . . . . .
C14 C -0.0590(4) 0.3704(4) 0.2943(5) 0.045(2) Uani 1 1 d . . . . .
C15 C -0.4125(4) 0.0125(3) 0.2788(6) 0.048(3) Uani 1 1 d . . . . .
C16 C -0.3532(3) 0.0387(3) 0.3222(5) 0.038(2) Uani 1 1 d . . . . .
C17 C -0.3199(3) 0.0294(3) 0.4059(5) 0.035(2) Uani 1 1 d . . . . .
H17 H -0.334631 0.009001 0.438306 0.042 Uiso 1 1 calc R U . . .
C18 C -0.2625(3) 0.0512(3) 0.4426(5) 0.037(2) Uani 1 1 d . . . . .
C19 C -0.2463(3) 0.0834(3) 0.3937(4) 0.034(2) Uani 1 1 d . . . . .
H19 H -0.209094 0.099200 0.417434 0.040 Uiso 1 1 calc R U . . .
C20 C -0.3320(3) 0.0717(3) 0.2794(5) 0.035(2) Uani 1 1 d . . . . .
H20 H -0.355499 0.078770 0.222578 0.043 Uiso 1 1 calc R U . . .
C21 C -0.2241(3) 0.0412(3) 0.5327(4) 0.0305(19) Uani 1 1 d . . . . .
C22 C -0.1773(3) 0.0747(3) 0.5730(5) 0.039(2) Uani 1 1 d . . . . .
H22 H -0.171471 0.104771 0.544713 0.047 Uiso 1 1 calc R U . . .
C23 C -0.1390(3) 0.0644(3) 0.6547(5) 0.0311(19) Uani 1 1 d . . . . .
C24 C -0.1478(3) 0.0212(3) 0.6960(5) 0.040(2) Uani 1 1 d . . . . .
H24 H -0.120838 0.013603 0.751031 0.048 Uiso 1 1 calc R U . . .
C25 C -0.1958(3) -0.0116(3) 0.6581(5) 0.038(2) Uani 1 1 d . . . . .
C26 C -0.2325(3) -0.0019(3) 0.5737(5) 0.039(2) Uani 1 1 d . . . . .
H26 H -0.263463 -0.025627 0.545244 0.047 Uiso 1 1 calc R U . . .
C27 C -0.0885(3) 0.1003(3) 0.6957(5) 0.034(2) Uani 1 1 d . . . . .
C28 C -0.2043(4) -0.0596(4) 0.7030(6) 0.056(3) Uani 1 1 d . . . . .
N1 N 0.0252(2) 0.2110(2) 0.6825(4) 0.0317(16) Uani 1 1 d . . . . .
N2 N -0.2804(3) 0.0942(3) 0.3132(4) 0.0361(18) Uani 1 1 d . . . . .
O1 O 0.1715(2) 0.3248(2) 0.6715(3) 0.0396(14) Uani 1 1 d . . . . .
O2 O 0.1878(3) 0.2786(3) 0.7850(4) 0.075(2) Uani 1 1 d . . . . .
O3 O -0.0122(2) 0.3970(2) 0.3303(3) 0.0457(16) Uani 1 1 d . . . . .
O4 O -0.0948(3) 0.3788(3) 0.2249(4) 0.089(3) Uani 1 1 d . . . . .
O5 O -0.1990(3) 0.2110(3) 0.2253(4) 0.0604(19) Uani 1 1 d . . . . .
O6 O -0.1826(2) 0.1759(2) 0.3471(4) 0.0500(17) Uani 1 1 d . . . . .
O7 O -0.4317(2) -0.0123(2) 0.3257(3) 0.0404(15) Uani 1 1 d . . . . .
O8 O -0.4366(3) 0.0168(3) 0.2018(4) 0.071(2) Uani 1 1 d . . . . .
O9 O -0.2452(2) -0.0904(2) 0.6632(3) 0.0451(16) Uani 1 1 d . . . . .
O10 O -0.1712(3) -0.0656(3) 0.7764(4) 0.096(3) Uani 1 1 d . . . . .
O11 O -0.0532(2) 0.0908(2) 0.7701(3) 0.0511(18) Uani 1 1 d . . . . .
O12 O -0.0796(2) 0.1385(2) 0.6546(3) 0.0400(14) Uani 1 1 d . . . . .


_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 O9 1.995(6) 6 ?
Zn1 O1 1.999(5) 8_455 ?
Zn1 N2 2.086(7) . ?
Zn1 O6 2.116(5) . ?
Zn1 O5 2.257(7) . ?
Zn1 C13 2.507(9) . ?
Zn2 O7 1.987(5) 3 ?
Zn2 O7 1.987(5) 4_455 ?
Zn2 O3 2.007(6) 2 ?
Zn2 O3 2.007(6) . ?
Zn3 N1 2.060(7) 2_556 ?
Zn3 N1 2.060(7) . ?
Zn3 O12 2.088(5) . ?
Zn3 O12 2.088(5) 2_556 ?
Zn3 O11 2.276(6) 2_556 ?
Zn3 O11 2.276(6) . ?
Zn3 C27 2.508(8) 2_556 ?
Zn3 C27 2.508(8) . ?
C1 O2 1.218(9) . ?
C1 O1 1.263(9) . ?
C1 C2 1.541(10) . ?
C2 C6 1.380(11) . ?
C2 C3 1.382(10) . ?
C3 C4 1.408(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(10) . ?
C4 C7 1.484(10) . ?
C5 N1 1.356(9) . ?
C5 H5 0.9500 . ?
C6 N1 1.340(9) . ?
C6 H6 0.9500 . ?
C7 C12 1.377(11) . ?
C7 C8 1.410(10) . ?
C8 C9 1.394(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(11) . ?
C9 C13 1.492(11) . ?
C10 C11 1.384(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.414(10) . ?
C11 C14 1.495(12) . ?
C12 H12 0.9500 . ?
C13 O5 1.242(10) . ?
C13 O6 1.276(11) . ?
C14 O4 1.206(9) . ?
C14 O3 1.281(10) . ?
C15 O8 1.245(10) . ?
C15 O7 1.282(11) . ?
C15 C16 1.529(11) . ?
C16 C20 1.372(11) . ?
C16 C17 1.388(10) . ?
C17 C18 1.441(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.362(11) . ?
C18 C21 1.506(10) . ?
C19 N2 1.352(9) . ?
C19 H19 0.9500 . ?
C20 N2 1.323(9) . ?
C20 H20 0.9500 . ?
C21 C26 1.368(10) . ?
C21 C22 1.390(10) . ?
C22 C23 1.393(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(11) . ?
C23 C27 1.491(10) . ?
C24 C25 1.393(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.416(10) . ?
C25 C28 1.508(12) . ?
C26 H26 0.9500 . ?
C27 O11 1.270(9) . ?
C27 O12 1.279(9) . ?
C28 O10 1.229(10) . ?
C28 O9 1.254(10) . ?

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
O9 Zn1 O1 99.5(2) 6 8_455 ?
O9 Zn1 N2 99.7(3) 6 . ?
O1 Zn1 N2 97.0(2) 8_455 . ?
O9 Zn1 O6 126.2(2) 6 . ?
O1 Zn1 O6 129.9(2) 8_455 . ?
N2 Zn1 O6 94.5(3) . . ?
O9 Zn1 O5 100.5(3) 6 . ?
O1 Zn1 O5 95.5(2) 8_455 . ?
N2 Zn1 O5 154.0(2) . . ?
O6 Zn1 O5 60.2(2) . . ?
O9 Zn1 C13 116.6(3) 6 . ?
O1 Zn1 C13 114.7(3) 8_455 . ?
N2 Zn1 C13 124.8(3) . . ?
O6 Zn1 C13 30.6(3) . . ?
O5 Zn1 C13 29.6(3) . . ?
O7 Zn2 O7 117.7(3) 3 4_455 ?
O7 Zn2 O3 116.9(2) 3 2 ?
O7 Zn2 O3 101.2(2) 4_455 2 ?
O7 Zn2 O3 101.2(2) 3 . ?
O7 Zn2 O3 116.9(2) 4_455 . ?
O3 Zn2 O3 102.8(3) 2 . ?
N1 Zn3 N1 98.8(4) 2_556 . ?
N1 Zn3 O12 100.9(2) 2_556 . ?
N1 Zn3 O12 96.4(2) . . ?
N1 Zn3 O12 96.4(2) 2_556 2_556 ?
N1 Zn3 O12 100.9(2) . 2_556 ?
O12 Zn3 O12 153.2(3) . 2_556 ?
N1 Zn3 O11 156.3(2) 2_556 2_556 ?
N1 Zn3 O11 92.7(2) . 2_556 ?
O12 Zn3 O11 98.2(2) . 2_556 ?
O12 Zn3 O11 60.9(2) 2_556 2_556 ?
N1 Zn3 O11 92.7(2) 2_556 . ?
N1 Zn3 O11 156.3(2) . . ?
O12 Zn3 O11 60.9(2) . . ?
O12 Zn3 O11 98.2(2) 2_556 . ?
O11 Zn3 O11 84.5(3) 2_556 . ?
N1 Zn3 C27 126.6(3) 2_556 2_556 ?
N1 Zn3 C27 98.9(3) . 2_556 ?
O12 Zn3 C27 126.4(3) . 2_556 ?
O12 Zn3 C27 30.6(2) 2_556 2_556 ?
O11 Zn3 C27 30.3(2) 2_556 2_556 ?
O11 Zn3 C27 90.6(2) . 2_556 ?
N1 Zn3 C27 98.8(3) 2_556 . ?
N1 Zn3 C27 126.6(3) . . ?
O12 Zn3 C27 30.6(2) . . ?
O12 Zn3 C27 126.4(3) 2_556 . ?
O11 Zn3 C27 90.6(2) 2_556 . ?
O11 Zn3 C27 30.3(2) . . ?
C27 Zn3 C27 109.6(4) 2_556 . ?
O2 C1 O1 125.1(8) . . ?
O2 C1 C2 119.3(8) . . ?
O1 C1 C2 115.6(7) . . ?
C6 C2 C3 120.2(7) . . ?
C6 C2 C1 118.2(7) . . ?
C3 C2 C1 121.6(7) . . ?
C2 C3 C4 118.4(8) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 117.2(7) . . ?
C5 C4 C7 121.4(7) . . ?
C3 C4 C7 121.4(7) . . ?
N1 C5 C4 125.0(7) . . ?
N1 C5 H5 117.5 . . ?
C4 C5 H5 117.5 . . ?
N1 C6 C2 122.5(7) . . ?
N1 C6 H6 118.8 . . ?
C2 C6 H6 118.8 . . ?
C12 C7 C8 117.7(7) . . ?
C12 C7 C4 122.4(7) . . ?
C8 C7 C4 119.9(7) . . ?
C9 C8 C7 121.6(8) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 119.0(7) . . ?
C10 C9 C13 120.8(8) . . ?
C8 C9 C13 120.2(8) . . ?
C9 C10 C11 121.7(7) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 118.6(8) . . ?
C10 C11 C14 120.0(7) . . ?
C12 C11 C14 121.4(8) . . ?
C7 C12 C11 121.5(7) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
O5 C13 O6 121.4(9) . . ?
O5 C13 C9 121.4(9) . . ?
O6 C13 C9 117.2(9) . . ?
O5 C13 Zn1 63.9(5) . . ?
O6 C13 Zn1 57.5(4) . . ?
C9 C13 Zn1 174.6(8) . . ?
O4 C14 O3 124.9(9) . . ?
O4 C14 C11 118.6(8) . . ?
O3 C14 C11 116.5(7) . . ?
O8 C15 O7 126.8(8) . . ?
O8 C15 C16 116.9(9) . . ?
O7 C15 C16 116.3(8) . . ?
C20 C16 C17 118.8(7) . . ?
C20 C16 C15 120.9(7) . . ?
C17 C16 C15 120.3(9) . . ?
C16 C17 C18 118.4(8) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C19 C18 C17 117.0(7) . . ?
C19 C18 C21 122.4(7) . . ?
C17 C18 C21 120.5(8) . . ?
N2 C19 C18 123.7(7) . . ?
N2 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
N2 C20 C16 123.5(7) . . ?
N2 C20 H20 118.3 . . ?
C16 C20 H20 118.3 . . ?
C26 C21 C22 119.7(7) . . ?
C26 C21 C18 121.1(7) . . ?
C22 C21 C18 119.0(7) . . ?
C21 C22 C23 120.2(8) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.9(7) . . ?
C24 C23 C27 121.0(7) . . ?
C22 C23 C27 119.1(7) . . ?
C23 C24 C25 120.8(7) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 118.2(7) . . ?
C24 C25 C28 120.5(7) . . ?
C26 C25 C28 121.0(8) . . ?
C21 C26 C25 120.9(7) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
O11 C27 O12 120.8(7) . . ?
O11 C27 C23 119.3(8) . . ?
O12 C27 C23 119.8(7) . . ?
O11 C27 Zn3 64.7(4) . . ?
O12 C27 Zn3 56.2(4) . . ?
C23 C27 Zn3 172.8(6) . . ?
O10 C28 O9 124.4(9) . . ?
O10 C28 C25 117.9(8) . . ?
O9 C28 C25 117.6(8) . . ?
C6 N1 C5 116.7(7) . . ?
C6 N1 Zn3 121.1(5) . . ?
C5 N1 Zn3 122.2(5) . . ?
C20 N2 C19 118.4(7) . . ?
C20 N2 Zn1 120.6(5) . . ?
C19 N2 Zn1 121.0(5) . . ?
C1 O1 Zn1 109.1(5) . 8_556 ?
C14 O3 Zn2 110.8(5) . . ?
C13 O5 Zn1 86.4(6) . . ?
C13 O6 Zn1 91.9(5) . . ?
C15 O7 Zn2 106.1(5) . 3_445 ?
C28 O9 Zn1 108.0(6) . 6_556 ?
C27 O11 Zn3 85.0(5) . . ?
C27 O12 Zn3 93.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C6 2.6(13) . . . . ?
O1 C1 C2 C6 -179.0(8) . . . . ?
O2 C1 C2 C3 180.0(9) . . . . ?
O1 C1 C2 C3 -1.6(12) . . . . ?
C6 C2 C3 C4 0.0(12) . . . . ?
C1 C2 C3 C4 -177.4(8) . . . . ?
C2 C3 C4 C5 1.0(12) . . . . ?
C2 C3 C4 C7 -178.0(8) . . . . ?
C3 C4 C5 N1 -1.7(13) . . . . ?
C7 C4 C5 N1 177.2(8) . . . . ?
C3 C2 C6 N1 -0.4(13) . . . . ?
C1 C2 C6 N1 177.1(7) . . . . ?
C5 C4 C7 C12 162.7(8) . . . . ?
C3 C4 C7 C12 -18.4(13) . . . . ?
C5 C4 C7 C8 -17.4(13) . . . . ?
C3 C4 C7 C8 161.5(8) . . . . ?
C12 C7 C8 C9 1.0(13) . . . . ?
C4 C7 C8 C9 -178.9(8) . . . . ?
C7 C8 C9 C10 0.2(14) . . . . ?
C7 C8 C9 C13 177.2(8) . . . . ?
C8 C9 C10 C11 -1.0(14) . . . . ?
C13 C9 C10 C11 -178.0(8) . . . . ?
C9 C10 C11 C12 0.5(13) . . . . ?
C9 C10 C11 C14 178.5(8) . . . . ?
C8 C7 C12 C11 -1.6(13) . . . . ?
C4 C7 C12 C11 178.3(8) . . . . ?
C10 C11 C12 C7 0.9(13) . . . . ?
C14 C11 C12 C7 -177.1(8) . . . . ?
C10 C9 C13 O5 11.3(14) . . . . ?
C8 C9 C13 O5 -165.6(9) . . . . ?
C10 C9 C13 O6 -168.9(8) . . . . ?
C8 C9 C13 O6 14.2(13) . . . . ?
C10 C11 C14 O4 6.0(14) . . . . ?
C12 C11 C14 O4 -176.1(9) . . . . ?
C10 C11 C14 O3 -172.2(8) . . . . ?
C12 C11 C14 O3 5.8(13) . . . . ?
O8 C15 C16 C20 9.3(13) . . . . ?
O7 C15 C16 C20 -171.8(8) . . . . ?
O8 C15 C16 C17 -170.6(8) . . . . ?
O7 C15 C16 C17 8.3(12) . . . . ?
C20 C16 C17 C18 -5.0(12) . . . . ?
C15 C16 C17 C18 174.9(8) . . . . ?
C16 C17 C18 C19 5.1(12) . . . . ?
C16 C17 C18 C21 -178.7(7) . . . . ?
C17 C18 C19 N2 -2.2(12) . . . . ?
C21 C18 C19 N2 -178.3(7) . . . . ?
C17 C16 C20 N2 1.9(13) . . . . ?
C15 C16 C20 N2 -178.0(8) . . . . ?
C19 C18 C21 C26 -160.6(8) . . . . ?
C17 C18 C21 C26 23.4(12) . . . . ?
C19 C18 C21 C22 15.5(12) . . . . ?
C17 C18 C21 C22 -160.5(8) . . . . ?
C26 C21 C22 C23 0.3(13) . . . . ?
C18 C21 C22 C23 -175.8(8) . . . . ?
C21 C22 C23 C24 -0.7(13) . . . . ?
C21 C22 C23 C27 178.7(7) . . . . ?
C22 C23 C24 C25 -2.2(13) . . . . ?
C27 C23 C24 C25 178.5(8) . . . . ?
C23 C24 C25 C26 5.2(13) . . . . ?
C23 C24 C25 C28 178.4(8) . . . . ?
C22 C21 C26 C25 3.0(13) . . . . ?
C18 C21 C26 C25 179.0(8) . . . . ?
C24 C25 C26 C21 -5.7(13) . . . . ?
C28 C25 C26 C21 -178.8(8) . . . . ?
C24 C23 C27 O11 -0.2(12) . . . . ?
C22 C23 C27 O11 -179.5(8) . . . . ?
C24 C23 C27 O12 176.3(8) . . . . ?
C22 C23 C27 O12 -3.1(12) . . . . ?
C24 C25 C28 O10 7.5(15) . . . . ?
C26 C25 C28 O10 -179.5(10) . . . . ?
C24 C25 C28 O9 -173.5(9) . . . . ?
C26 C25 C28 O9 -0.5(14) . . . . ?
C2 C6 N1 C5 -0.2(12) . . . . ?
C2 C6 N1 Zn3 179.1(6) . . . . ?
C4 C5 N1 C6 1.3(12) . . . . ?
C4 C5 N1 Zn3 -178.0(6) . . . . ?
C16 C20 N2 C19 1.3(13) . . . . ?
C16 C20 N2 Zn1 179.7(6) . . . . ?
C18 C19 N2 C20 -1.0(12) . . . . ?
C18 C19 N2 Zn1 -179.5(6) . . . . ?
O2 C1 O1 Zn1 -6.5(12) . . . 8_556 ?
C2 C1 O1 Zn1 175.2(6) . . . 8_556 ?
O4 C14 O3 Zn2 -9.1(13) . . . . ?
C11 C14 O3 Zn2 168.9(6) . . . . ?
O6 C13 O5 Zn1 1.1(9) . . . . ?
C9 C13 O5 Zn1 -179.1(8) . . . . ?
O5 C13 O6 Zn1 -1.2(9) . . . . ?
C9 C13 O6 Zn1 179.0(7) . . . . ?
O8 C15 O7 Zn2 10.1(12) . . . 3_445 ?
C16 C15 O7 Zn2 -168.8(6) . . . 3_445 ?
O10 C28 O9 Zn1 6.7(14) . . . 6_556 ?
C25 C28 O9 Zn1 -172.2(7) . . . 6_556 ?
O12 C27 O11 Zn3 -3.2(8) . . . . ?
C23 C27 O11 Zn3 173.2(7) . . . . ?
O11 C27 O12 Zn3 3.5(8) . . . . ?
C23 C27 O12 Zn3 -172.9(7) . . . . ?

_refine_diff_density_max         0.579
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.102



####################################################################### 
# 
# 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_FJI-Y8
_database_code_depnum_ccdc_archive 'CCDC 1015112'
_audit_update_record             
;
2018-07-05 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42.15 H54.35 Cd2 N6.05 O16.05'
_chemical_formula_weight         1127.36

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'
Cd Cd -0.8075 1.2024 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   26.4534(15)
_cell_length_b                   24.3372(13)
_cell_length_c                   17.6488(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.622(2)
_cell_angle_gamma                90
_cell_volume                     10702.5(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5423
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      25.29

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             4592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.325
_exptl_crystal_size_min          0.268
_exptl_absorpt_coefficient_mu    0.861
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.43827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29850
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.025
_diffrn_reflns_theta_max         25.400
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.949
_reflns_number_total             9333
_reflns_number_gt                4997
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0854P)²+90.0064P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9333
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.2066
_refine_ls_wR_factor_gt          0.1764
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


_vrf_CHEMW03_FJI-Y8              
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
           From the CIF: _cell_formula_units_Z                    8
           From the CIF: _chemical_formula_weight          1127.36
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   28.00  336.31
           H         1.01   12.00   12.10
           Cd      112.41    2.00  224.82
           N        14.01    2.00   28.01
           O        16.00   12.00  191.99
           Calculated formula weight              793.23     
RESPONSE: The calculated and reported molecular weights differ by the 
mass of the additional 2 dimethyl ammonium cations, 2 EtOH molecules and 
2.05 DMF  molecules, that could not be modelled appropriately from residual 
electron density peaks. 
;

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
Cd1 Cd 0.24309(2) 0.33654(3) 0.74401(4) 0.0308(2) Uani 1 1 d . . . . .
Cd2 Cd 0.000000 0.54193(4) 0.750000 0.0324(3) Uani 1 2 d S T P . .
Cd3 Cd 0.500000 0.37214(4) 1.250000 0.0438(3) Uani 1 2 d S T P . .
C1 C 0.3299(4) 0.2771(4) 0.8280(6) 0.038(2) Uani 1 1 d . . . . .
C2 C 0.3819(4) 0.2450(3) 0.8692(5) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.4162(3) 0.2605(4) 0.9416(5) 0.037(2) Uani 1 1 d . . . . .
H3A H 0.406933 0.290592 0.968742 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4654(4) 0.2332(4) 0.9779(5) 0.035(2) Uani 1 1 d . . . . .
C5 C 0.4772(4) 0.1907(4) 0.9360(6) 0.041(2) Uani 1 1 d . . . . .
H5A H 0.510783 0.172522 0.957715 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4414(4) 0.1734(4) 0.8623(5) 0.033(2) Uani 1 1 d . . . . .
C7 C 0.3947(4) 0.2025(4) 0.8289(6) 0.036(2) Uani 1 1 d . . . . .
H7A H 0.371039 0.192832 0.776887 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4556(4) 0.1252(4) 0.8193(6) 0.043(3) Uani 1 1 d . . . . .
C9 C 0.5054(4) 0.2503(4) 1.0554(5) 0.038(2) Uani 1 1 d . . . . .
C10 C 0.5565(4) 0.2291(4) 1.0842(6) 0.043(3) Uani 1 1 d . . . . .
H10A H 0.567460 0.202783 1.053101 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5927(4) 0.2458(4) 1.1590(6) 0.039(2) Uani 1 1 d . . . . .
C12 C 0.5752(4) 0.2849(4) 1.2033(6) 0.050(3) Uani 1 1 d . . . . .
H12A H 0.598907 0.295567 1.254688 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4914(3) 0.2899(4) 1.1042(5) 0.039(2) Uani 1 1 d . . . . .
H13A H 0.456070 0.304483 1.085853 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6473(4) 0.2228(4) 1.1940(7) 0.045(3) Uani 1 1 d . . . . .
C15 C 0.0914(4) 0.4815(4) 0.8068(6) 0.036(2) Uani 1 1 d . . . . .
C16 C 0.1455(4) 0.4552(4) 0.8375(6) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.1806(4) 0.4693(4) 0.9147(6) 0.040(2) Uani 1 1 d . . . . .
H17A H 0.168630 0.492880 0.948198 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2328(4) 0.4488(4) 0.9420(6) 0.035(2) Uani 1 1 d . . . . .
C19 C 0.2464(4) 0.4135(4) 0.8930(6) 0.041(2) Uani 1 1 d . . . . .
H19A H 0.282091 0.399716 0.910958 0.050 Uiso 1 1 calc R U . . .
C20 C 0.1638(4) 0.4191(3) 0.7924(6) 0.036(2) Uani 1 1 d . . . . .
H20A H 0.140941 0.409816 0.739731 0.043 Uiso 1 1 calc R U . . .
C21 C 0.2709(4) 0.4642(4) 1.0231(6) 0.039(2) Uani 1 1 d . . . . .
C22 C 0.3170(4) 0.4348(4) 1.0617(6) 0.042(2) Uani 1 1 d . . . . .
H22A H 0.324831 0.403076 1.036381 0.050 Uiso 1 1 calc R U . . .
C23 C 0.3525(4) 0.4504(4) 1.1371(6) 0.048(3) Uani 1 1 d . . . . .
C24 C 0.3405(4) 0.4961(4) 1.1756(6) 0.043(3) Uani 1 1 d . . . . .
H24A H 0.364138 0.506517 1.227282 0.052 Uiso 1 1 calc R U . . .
C25 C 0.2949(4) 0.5262(4) 1.1394(6) 0.041(2) Uani 1 1 d . . . . .
C26 C 0.2609(4) 0.5113(4) 1.0633(6) 0.041(2) Uani 1 1 d . . . . .
H26A H 0.230140 0.533200 1.037630 0.050 Uiso 1 1 calc R U . . .
C27 C 0.4036(4) 0.4176(4) 1.1735(6) 0.045(3) Uani 1 1 d . . . . .
C28 C 0.2830(4) 0.5759(4) 1.1814(6) 0.039(2) Uani 1 1 d . . . . .
N1 N 0.5257(3) 0.3080(3) 1.1752(5) 0.0368(19) Uani 1 1 d . . . . .
N2 N 0.2134(3) 0.3965(3) 0.8208(4) 0.0339(18) Uani 1 1 d . . . . .
O1 O 0.3061(2) 0.2709(2) 0.7548(3) 0.0358(15) Uani 1 1 d . . . . .
O2 O 0.3122(3) 0.3079(3) 0.8721(4) 0.0491(18) Uani 1 1 d . . . . .
O3 O 0.4235(3) 0.1116(3) 0.7505(5) 0.070(2) Uani 1 1 d . . . . .
O4 O 0.4986(3) 0.0997(3) 0.8513(5) 0.059(2) Uani 1 1 d . . . . .
O5 O 0.6594(3) 0.1842(4) 1.1533(5) 0.075(3) Uani 1 1 d . . . . .
O6 O 0.6775(3) 0.2363(3) 1.2619(5) 0.062(2) Uani 1 1 d . . . . .
O7 O 0.4108(3) 0.3748(3) 1.1431(4) 0.062(2) Uani 1 1 d . . . . .
O8 O 0.4361(3) 0.4367(3) 1.2374(5) 0.069(3) Uani 1 1 d . . . . .
O9 O 0.2420(3) 0.6032(3) 1.1427(4) 0.059(2) Uani 1 1 d . . . . .
O10 O 0.3105(3) 0.5867(3) 1.2508(4) 0.0516(19) Uani 1 1 d . . . . .
O11 O 0.0763(3) 0.5107(3) 0.8525(4) 0.0501(18) Uani 1 1 d . . . . .
O12 O 0.0626(2) 0.4728(3) 0.7357(4) 0.0467(18) Uani 1 1 d . . . . .


_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
Cd1 O1 2.270(6) . ?
Cd1 N2 2.301(7) . ?
Cd1 O9 2.304(7) 6_565 ?
Cd1 O5 2.310(7) 8_455 ?
Cd1 O2 2.483(6) . ?
Cd1 O10 2.556(7) 6_565 ?
Cd1 O6 2.572(7) 8_455 ?
Cd1 C1 2.697(9) . ?
Cd2 O4 2.285(7) 3_455 ?
Cd2 O4 2.285(7) 4_556 ?
Cd2 O11 2.339(6) . ?
Cd2 O11 2.339(6) 2_556 ?
Cd2 O12 2.431(6) . ?
Cd2 O12 2.431(6) 2_556 ?
Cd2 O3 2.642(7) 4_556 ?
Cd2 O3 2.642(7) 3_455 ?
Cd2 C15 2.718(9) 2_556 ?
Cd2 C15 2.718(9) . ?
Cd3 O8 2.263(7) . ?
Cd3 O8 2.263(7) 2_657 ?
Cd3 N1 2.291(8) . ?
Cd3 N1 2.291(8) 2_657 ?
Cd3 O7 2.478(6) 2_657 ?
Cd3 O7 2.478(6) . ?
Cd3 C27 2.690(10) . ?
Cd3 C27 2.690(10) 2_657 ?
C1 O1 1.241(10) . ?
C1 O2 1.278(11) . ?
C1 C2 1.536(11) . ?
C2 C3 1.348(12) . ?
C2 C7 1.363(12) . ?
C3 C4 1.412(11) . ?
C4 C5 1.366(13) . ?
C4 C9 1.480(12) . ?
C5 C6 1.393(12) . ?
C6 C7 1.373(12) . ?
C6 C8 1.512(12) . ?
C8 O4 1.250(11) . ?
C8 O3 1.270(11) . ?
C9 C10 1.374(12) . ?
C9 C13 1.422(13) . ?
C10 C11 1.407(13) . ?
C11 C12 1.404(14) . ?
C11 C14 1.477(12) . ?
C12 N1 1.356(11) . ?
C13 N1 1.350(11) . ?
C14 O6 1.240(12) . ?
C14 O5 1.286(12) . ?
C15 O11 1.238(11) . ?
C15 O12 1.248(11) . ?
C15 C16 1.494(13) . ?
C16 C20 1.378(13) . ?
C16 C17 1.410(12) . ?
C17 C18 1.393(12) . ?
C18 C19 1.350(13) . ?
C18 C21 1.496(12) . ?
C19 N2 1.346(11) . ?
C20 N2 1.355(11) . ?
C21 C22 1.379(12) . ?
C21 C26 1.420(12) . ?
C22 C23 1.398(13) . ?
C23 C24 1.396(13) . ?
C23 C27 1.514(13) . ?
C24 C25 1.372(12) . ?
C25 C26 1.391(13) . ?
C25 C28 1.505(13) . ?
C27 O7 1.216(11) . ?
C27 O8 1.256(11) . ?
C28 O10 1.225(11) . ?
C28 O9 1.261(10) . ?

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 Cd1 N2 141.5(2) . . ?
O1 Cd1 O9 109.3(3) . 6_565 ?
N2 Cd1 O9 97.8(3) . 6_565 ?
O1 Cd1 O5 114.2(3) . 8_455 ?
N2 Cd1 O5 96.3(3) . 8_455 ?
O9 Cd1 O5 80.9(3) 6_565 8_455 ?
O1 Cd1 O2 55.3(2) . . ?
N2 Cd1 O2 86.2(2) . . ?
O9 Cd1 O2 134.3(2) 6_565 . ?
O5 Cd1 O2 144.2(3) 8_455 . ?
O1 Cd1 O10 91.7(2) . 6_565 ?
N2 Cd1 O10 83.1(3) . 6_565 ?
O9 Cd1 O10 53.0(2) 6_565 6_565 ?
O5 Cd1 O10 133.1(3) 8_455 6_565 ?
O2 Cd1 O10 82.8(2) . 6_565 ?
O1 Cd1 O6 90.7(2) . 8_455 ?
N2 Cd1 O6 89.3(3) . 8_455 ?
O9 Cd1 O6 134.4(2) 6_565 8_455 ?
O5 Cd1 O6 53.5(3) 8_455 8_455 ?
O2 Cd1 O6 90.9(2) . 8_455 ?
O10 Cd1 O6 170.3(2) 6_565 8_455 ?
O1 Cd1 C1 27.2(2) . . ?
N2 Cd1 C1 114.3(3) . . ?
O9 Cd1 C1 123.6(3) 6_565 . ?
O5 Cd1 C1 134.7(3) 8_455 . ?
O2 Cd1 C1 28.2(2) . . ?
O10 Cd1 C1 85.1(3) 6_565 . ?
O6 Cd1 C1 92.7(3) 8_455 . ?
O4 Cd2 O4 104.0(4) 3_455 4_556 ?
O4 Cd2 O11 80.3(2) 3_455 . ?
O4 Cd2 O11 124.7(3) 4_556 . ?
O4 Cd2 O11 124.7(3) 3_455 2_556 ?
O4 Cd2 O11 80.3(2) 4_556 2_556 ?
O11 Cd2 O11 142.0(4) . 2_556 ?
O4 Cd2 O12 134.2(2) 3_455 . ?
O4 Cd2 O12 98.9(3) 4_556 . ?
O11 Cd2 O12 54.2(2) . . ?
O11 Cd2 O12 97.8(2) 2_556 . ?
O4 Cd2 O12 98.9(3) 3_455 2_556 ?
O4 Cd2 O12 134.2(2) 4_556 2_556 ?
O11 Cd2 O12 97.8(2) . 2_556 ?
O11 Cd2 O12 54.2(2) 2_556 2_556 ?
O12 Cd2 O12 92.5(3) . 2_556 ?
O4 Cd2 O3 79.7(3) 3_455 4_556 ?
O4 Cd2 O3 52.3(2) 4_556 4_556 ?
O11 Cd2 O3 75.4(2) . 4_556 ?
O11 Cd2 O3 132.0(2) 2_556 4_556 ?
O12 Cd2 O3 83.9(2) . 4_556 ?
O12 Cd2 O3 173.2(2) 2_556 4_556 ?
O4 Cd2 O3 52.3(2) 3_455 3_455 ?
O4 Cd2 O3 79.7(3) 4_556 3_455 ?
O11 Cd2 O3 132.0(2) . 3_455 ?
O11 Cd2 O3 75.4(2) 2_556 3_455 ?
O12 Cd2 O3 173.2(2) . 3_455 ?
O12 Cd2 O3 83.9(2) 2_556 3_455 ?
O3 Cd2 O3 100.2(4) 4_556 3_455 ?
O4 Cd2 C15 112.1(3) 3_455 2_556 ?
O4 Cd2 C15 106.9(3) 4_556 2_556 ?
O11 Cd2 C15 122.6(3) . 2_556 ?
O11 Cd2 C15 27.0(2) 2_556 2_556 ?
O12 Cd2 C15 98.0(2) . 2_556 ?
O12 Cd2 C15 27.3(2) 2_556 2_556 ?
O3 Cd2 C15 159.0(3) 4_556 2_556 ?
O3 Cd2 C15 76.2(3) 3_455 2_556 ?
O4 Cd2 C15 106.9(3) 3_455 . ?
O4 Cd2 C15 112.1(3) 4_556 . ?
O11 Cd2 C15 27.0(2) . . ?
O11 Cd2 C15 122.6(3) 2_556 . ?
O12 Cd2 C15 27.3(2) . . ?
O12 Cd2 C15 98.0(2) 2_556 . ?
O3 Cd2 C15 76.2(3) 4_556 . ?
O3 Cd2 C15 159.0(3) 3_455 . ?
C15 Cd2 C15 114.5(4) 2_556 . ?
O8 Cd3 O8 92.1(4) . 2_657 ?
O8 Cd3 N1 140.6(3) . . ?
O8 Cd3 N1 100.0(3) 2_657 . ?
O8 Cd3 N1 100.0(3) . 2_657 ?
O8 Cd3 N1 140.6(3) 2_657 2_657 ?
N1 Cd3 N1 94.0(4) . 2_657 ?
O8 Cd3 O7 123.0(3) . 2_657 ?
O8 Cd3 O7 54.4(2) 2_657 2_657 ?
N1 Cd3 O7 93.8(3) . 2_657 ?
N1 Cd3 O7 88.3(2) 2_657 2_657 ?
O8 Cd3 O7 54.4(2) . . ?
O8 Cd3 O7 123.0(3) 2_657 . ?
N1 Cd3 O7 88.3(2) . . ?
N1 Cd3 O7 93.8(3) 2_657 . ?
O7 Cd3 O7 177.0(3) 2_657 . ?
O8 Cd3 C27 27.7(3) . . ?
O8 Cd3 C27 108.3(3) 2_657 . ?
N1 Cd3 C27 114.0(3) . . ?
N1 Cd3 C27 98.9(3) 2_657 . ?
O7 Cd3 C27 150.6(3) 2_657 . ?
O7 Cd3 C27 26.8(2) . . ?
O8 Cd3 C27 108.3(3) . 2_657 ?
O8 Cd3 C27 27.7(3) 2_657 2_657 ?
N1 Cd3 C27 98.9(3) . 2_657 ?
N1 Cd3 C27 114.0(3) 2_657 2_657 ?
O7 Cd3 C27 26.8(2) 2_657 2_657 ?
O7 Cd3 C27 150.6(3) . 2_657 ?
C27 Cd3 C27 131.4(4) . 2_657 ?
O1 C1 O2 123.0(8) . . ?
O1 C1 C2 119.4(8) . . ?
O2 C1 C2 117.5(9) . . ?
O1 C1 Cd1 56.9(4) . . ?
O2 C1 Cd1 66.6(5) . . ?
C2 C1 Cd1 174.1(7) . . ?
C3 C2 C7 120.1(8) . . ?
C3 C2 C1 121.1(8) . . ?
C7 C2 C1 118.6(8) . . ?
C2 C3 C4 121.5(8) . . ?
C5 C4 C3 117.0(9) . . ?
C5 C4 C9 119.4(8) . . ?
C3 C4 C9 123.4(8) . . ?
C4 C5 C6 121.8(8) . . ?
C7 C6 C5 118.5(8) . . ?
C7 C6 C8 121.6(9) . . ?
C5 C6 C8 119.9(8) . . ?
C2 C7 C6 120.9(9) . . ?
O4 C8 O3 121.1(9) . . ?
O4 C8 C6 119.9(9) . . ?
O3 C8 C6 118.9(9) . . ?
C10 C9 C13 117.0(9) . . ?
C10 C9 C4 123.0(9) . . ?
C13 C9 C4 120.0(8) . . ?
C9 C10 C11 120.9(9) . . ?
C12 C11 C10 118.0(8) . . ?
C12 C11 C14 118.9(9) . . ?
C10 C11 C14 123.0(9) . . ?
N1 C12 C11 122.4(9) . . ?
N1 C13 C9 123.6(8) . . ?
O6 C14 O5 122.2(8) . . ?
O6 C14 C11 121.7(10) . . ?
O5 C14 C11 115.8(10) . . ?
O11 C15 O12 122.0(9) . . ?
O11 C15 C16 119.3(9) . . ?
O12 C15 C16 118.7(9) . . ?
O11 C15 Cd2 59.2(5) . . ?
O12 C15 Cd2 63.4(5) . . ?
C16 C15 Cd2 172.3(6) . . ?
C20 C16 C17 118.1(9) . . ?
C20 C16 C15 122.9(9) . . ?
C17 C16 C15 119.0(9) . . ?
C18 C17 C16 120.0(9) . . ?
C19 C18 C17 117.0(9) . . ?
C19 C18 C21 122.1(8) . . ?
C17 C18 C21 120.8(9) . . ?
N2 C19 C18 125.0(9) . . ?
N2 C20 C16 121.9(8) . . ?
C22 C21 C26 117.0(9) . . ?
C22 C21 C18 122.9(8) . . ?
C26 C21 C18 120.1(8) . . ?
C21 C22 C23 122.0(9) . . ?
C24 C23 C22 119.3(9) . . ?
C24 C23 C27 122.0(9) . . ?
C22 C23 C27 118.7(9) . . ?
C25 C24 C23 120.4(9) . . ?
C24 C25 C26 119.6(9) . . ?
C24 C25 C28 119.7(9) . . ?
C26 C25 C28 120.6(8) . . ?
C25 C26 C21 121.6(8) . . ?
O7 C27 O8 123.5(9) . . ?
O7 C27 C23 120.9(9) . . ?
O8 C27 C23 115.5(9) . . ?
O7 C27 Cd3 66.8(5) . . ?
O8 C27 Cd3 56.9(5) . . ?
C23 C27 Cd3 172.0(7) . . ?
O10 C28 O9 122.7(9) . . ?
O10 C28 C25 121.0(8) . . ?
O9 C28 C25 116.2(9) . . ?
C13 N1 C12 118.0(9) . . ?
C13 N1 Cd3 121.3(6) . . ?
C12 N1 Cd3 120.6(7) . . ?
C19 N2 C20 117.7(8) . . ?
C19 N2 Cd1 120.8(6) . . ?
C20 N2 Cd1 121.2(6) . . ?
C1 O1 Cd1 95.9(5) . . ?
C1 O2 Cd1 85.2(5) . . ?
C8 O3 Cd2 84.5(6) . 3_545 ?
C8 O4 Cd2 101.7(6) . 3_545 ?
C14 O5 Cd1 97.6(6) . 8_556 ?
C14 O6 Cd1 86.6(6) . 8_556 ?
C27 O7 Cd3 86.4(6) . . ?
C27 O8 Cd3 95.4(6) . . ?
C28 O9 Cd1 97.6(6) . 6_566 ?
C28 O10 Cd1 86.7(5) . 6_566 ?
C15 O11 Cd2 93.8(6) . . ?
C15 O12 Cd2 89.2(6) . . ?

_refine_diff_density_max         1.469
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.125



