# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_zn4ocpma_origin_r32_sqd
_database_code_depnum_ccdc_archive 'CCDC 1403842'
_audit_update_record             
;
2015-07-25 deposited with the CCDC.
2015-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Zn4OCPMA_origin
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H66 N6 O26 Zn8, 8 (C3 H7 N O)'
_chemical_formula_sum            'C114 H122 N14 O34 Zn8'
_chemical_formula_weight         2755.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2992 1.4004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 2'
_symmetry_space_group_name_Hall  'R 3 2"'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'

_cell_length_a                   18.985(3)
_cell_length_b                   18.985(3)
_cell_length_c                   68.340(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     21331(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    125758
_cell_measurement_theta_min      1.908
_cell_measurement_theta_max      32.385

_exptl_crystal_description       'Length, width, and breadth roughly equal'
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8496
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7055
_exptl_absorpt_correction_T_max  0.7755
_exptl_absorpt_process_details   'HKL3000 Scalepack'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.70000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65641
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -94
_diffrn_reflns_limit_l_max       94
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         29.00
_reflns_number_total             12870
_reflns_number_gt                7991
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    'Bruker SHELXTL-XS'
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_molecular_graphics    'MS Modeling'
_computing_publication_material  WinGX

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1219P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00110(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.061(15)
_refine_ls_number_reflns         12870
_refine_ls_number_parameters     346
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1835
_refine_ls_wR_factor_gt          0.1717
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.3333 0.6667 0.297076(10) 0.0825(2) Uani 1 3 d S . .
Zn2 Zn 0.35503(3) 0.58271(4) 0.334477(6) 0.09150(17) Uani 1 1 d . . .
Zn3 Zn 0.0000 0.0000 0.193606(13) 0.1343(5) Uani 1 3 d S . .
Zn4 Zn 0.10317(2) 0.08573(2) 0.155295(5) 0.06642(14) Uani 1 1 d . . .
O1 O 0.3333 0.6667 0.32536(6) 0.0864(12) Uani 1 3 d S . .
O2 O 0.0000 0.0000 0.16419(5) 0.0689(9) Uani 1 3 d S . .
O3 O 0.3413(2) 0.5763(2) 0.28649(5) 0.1084(10) Uani 1 1 d . . .
O4 O 0.3816(4) 0.5358(4) 0.31325(7) 0.182(3) Uani 1 1 d . . .
O5 O 0.1062(3) 0.0790(4) 0.19899(7) 0.208(3) Uani 1 1 d . . .
O6 O 0.1928(2) 0.1459(2) 0.17387(5) 0.1060(10) Uani 1 1 d . . .
O7 O 0.14995(16) 0.04200(16) 0.13655(3) 0.0725(6) Uani 1 1 d . . .
O8 O 0.07517(16) -0.09461(16) 0.14035(4) 0.0832(7) Uani 1 1 d . . .
O9 O 0.5097(2) 0.2179(2) 0.01870(5) 0.1102(10) Uani 1 1 d . . .
O10 O 0.6068(3) 0.1829(4) 0.02015(9) 0.207(3) Uani 1 1 d . . .
N1 N 0.4213(4) 0.3202(4) 0.24713(9) 0.181(4) Uani 1 1 d . . .
N2 N 0.3505(3) -0.0645(3) 0.08162(7) 0.1178(15) Uani 1 1 d . . .
C1 C 0.3689(3) 0.5363(4) 0.29484(7) 0.1046(15) Uani 1 1 d . . .
C2 C 0.3839(3) 0.4789(3) 0.28252(5) 0.120(2) Uani 1 1 d G . .
C3 C 0.4279(4) 0.4441(4) 0.28976(5) 0.223(6) Uani 1 1 d G . .
H3 H 0.4499 0.4568 0.3026 0.268 Uiso 1 1 calc R . .
C4 C 0.4397(4) 0.3905(4) 0.27822(6) 0.312(9) Uani 1 1 d GU . .
H4 H 0.4697 0.3667 0.2832 0.375 Uiso 1 1 calc R . .
C5 C 0.4074(3) 0.3718(3) 0.25943(5) 0.131(2) Uani 1 1 d G . .
C6 C 0.3634(2) 0.4066(2) 0.25218(4) 0.0974(13) Uani 1 1 d G . .
H6 H 0.3414 0.3939 0.2393 0.117 Uiso 1 1 calc R . .
C7 C 0.35168(19) 0.4602(2) 0.26373(4) 0.0910(11) Uani 1 1 d G . .
H7 H 0.3216 0.4840 0.2588 0.109 Uiso 1 1 calc R . .
C8 C 0.4959(6) 0.3204(6) 0.24698(12) 0.235(7) Uani 1 1 d U . .
H8A H 0.4937 0.2810 0.2566 0.352 Uiso 1 1 calc R . .
H8B H 0.5403 0.3748 0.2503 0.352 Uiso 1 1 calc R . .
H8C H 0.5053 0.3054 0.2339 0.352 Uiso 1 1 calc R . .
C9 C 0.1761(4) 0.1331(4) 0.19163(9) 0.1233(19) Uani 1 1 d . . .
C10 C 0.24127(17) 0.1789(2) 0.20634(4) 0.1061(14) Uani 1 1 d G . .
C11 C 0.31994(18) 0.23049(19) 0.19972(4) 0.0919(13) Uani 1 1 d G . .
H11 H 0.3321 0.2329 0.1862 0.110 Uiso 1 1 calc R . .
C12 C 0.38088(15) 0.27864(19) 0.21294(5) 0.1044(16) Uani 1 1 d G . .
H12 H 0.4347 0.3139 0.2084 0.125 Uiso 1 1 calc R . .
C13 C 0.3631(2) 0.2752(3) 0.23277(5) 0.135(2) Uani 1 1 d G . .
C14 C 0.2845(2) 0.2235(3) 0.23938(4) 0.189(4) Uani 1 1 d G . .
H14 H 0.2723 0.2212 0.2529 0.226 Uiso 1 1 calc R . .
C15 C 0.22353(19) 0.1754(3) 0.22617(5) 0.191(4) Uani 1 1 d G . .
H15 H 0.1698 0.1401 0.2307 0.229 Uiso 1 1 calc R . .
C16 C 0.1358(2) -0.0310(2) 0.13362(5) 0.0682(8) Uani 1 1 d . . .
C17 C 0.19424(15) -0.04043(14) 0.12117(4) 0.0798(9) Uani 1 1 d G . .
C18 C 0.17843(15) -0.11731(11) 0.11550(5) 0.1034(15) Uani 1 1 d G . .
H18 H 0.1320 -0.1644 0.1205 0.124 Uiso 1 1 calc R . .
C19 C 0.23052(18) -0.12532(12) 0.10257(5) 0.1051(14) Uani 1 1 d G . .
H19 H 0.2197 -0.1779 0.0987 0.126 Uiso 1 1 calc R . .
C20 C 0.29842(17) -0.05645(16) 0.09531(5) 0.1005(14) Uani 1 1 d G . .
C21 C 0.31423(15) 0.02042(13) 0.10098(5) 0.0965(13) Uani 1 1 d G . .
H21 H 0.3606 0.0675 0.0960 0.116 Uiso 1 1 calc R . .
C22 C 0.26214(16) 0.02844(11) 0.11391(4) 0.0869(11) Uani 1 1 d G . .
H22 H 0.2729 0.0810 0.1178 0.104 Uiso 1 1 calc R . .
C23 C 0.3473(3) -0.1402(3) 0.08070(10) 0.136(2) Uani 1 1 d . . .
H23A H 0.3757 -0.1460 0.0920 0.204 Uiso 1 1 calc R . .
H23B H 0.3736 -0.1432 0.0686 0.204 Uiso 1 1 calc R . .
H23C H 0.2904 -0.1841 0.0808 0.204 Uiso 1 1 calc R . .
C24 C 0.5394(3) 0.1771(3) 0.02511(7) 0.1072(14) Uani 1 1 d . . .
C25 C 0.4911(2) 0.1149(3) 0.04088(6) 0.146(2) Uani 1 1 d G . .
C26 C 0.52142(19) 0.0702(3) 0.05002(7) 0.145(3) Uani 1 1 d G . .
H26 H 0.5745 0.0802 0.0470 0.174 Uiso 1 1 calc R . .
C27 C 0.4741(2) 0.0108(2) 0.06364(6) 0.142(3) Uani 1 1 d G . .
H27 H 0.4948 -0.0198 0.0699 0.170 Uiso 1 1 calc R . .
C28 C 0.3965(2) -0.0039(2) 0.06810(5) 0.1070(15) Uani 1 1 d G . .
C29 C 0.36617(17) 0.0409(2) 0.05895(6) 0.1205(18) Uani 1 1 d G . .
H29 H 0.3131 0.0308 0.0620 0.145 Uiso 1 1 calc R . .
C30 C 0.4135(2) 0.1003(2) 0.04534(6) 0.1137(17) Uani 1 1 d G . .
H30 H 0.3928 0.1309 0.0391 0.136 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.933(4) . ?
Zn1 O3 1.936(3) 3_565 ?
Zn1 O3 1.936(3) 2_665 ?
Zn1 O3 1.936(3) . ?
Zn1 Zn2 3.1464(9) . ?
Zn1 Zn2 3.1466(9) 2_665 ?
Zn1 Zn2 3.1466(9) 3_565 ?
Zn2 O4 1.898(4) . ?
Zn2 O10 1.930(4) 7_455 ?
Zn2 O1 1.9377(14) . ?
Zn2 O9 1.955(3) 8 ?
Zn3 O5 1.850(5) 3 ?
Zn3 O5 1.850(5) . ?
Zn3 O5 1.850(5) 2 ?
Zn3 O2 2.010(4) . ?
Zn4 O2 1.9149(12) . ?
Zn4 O7 1.964(2) . ?
Zn4 O6 1.967(3) . ?
Zn4 O8 1.968(2) 2 ?
Zn4 Zn4 3.1452(8) 2 ?
Zn4 Zn4 3.1453(8) 3 ?
O1 Zn2 1.9378(14) 2_665 ?
O1 Zn2 1.9379(14) 3_565 ?
O2 Zn4 1.9149(12) 3 ?
O2 Zn4 1.9149(12) 2 ?
O3 C1 1.255(6) . ?
O4 C1 1.282(7) . ?
O5 C9 1.306(8) . ?
O6 C9 1.247(7) . ?
O7 C16 1.290(4) . ?
O8 C16 1.267(4) . ?
O8 Zn4 1.969(2) 3 ?
O9 C24 1.244(6) . ?
O9 Zn2 1.955(3) 15_554 ?
O10 C24 1.275(7) . ?
O10 Zn2 1.930(4) 13_544 ?
N1 C13 1.404(4) . ?
N1 C5 1.412(5) . ?
N1 C8 1.414(11) . ?
N2 C28 1.391(4) . ?
N2 C23 1.409(7) . ?
N2 C20 1.424(4) . ?
C1 C2 1.513(5) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C9 C10 1.491(5) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C16 C17 1.478(4) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C24 C25 1.521(5) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 111.94(11) . 3_565 ?
O1 Zn1 O3 111.94(11) . 2_665 ?
O3 Zn1 O3 106.90(12) 3_565 2_665 ?
O1 Zn1 O3 111.94(11) . . ?
O3 Zn1 O3 106.90(12) 3_565 . ?
O3 Zn1 O3 106.90(12) 2_665 . ?
O1 Zn1 Zn2 35.674(14) . . ?
O3 Zn1 Zn2 129.00(12) 3_565 . ?
O3 Zn1 Zn2 120.96(11) 2_665 . ?
O3 Zn1 Zn2 76.50(11) . . ?
O1 Zn1 Zn2 35.672(14) . 2_665 ?
O3 Zn1 Zn2 120.96(11) 3_565 2_665 ?
O3 Zn1 Zn2 76.50(11) 2_665 2_665 ?
O3 Zn1 Zn2 129.00(12) . 2_665 ?
Zn2 Zn1 Zn2 60.67(2) . 2_665 ?
O1 Zn1 Zn2 35.673(14) . 3_565 ?
O3 Zn1 Zn2 76.50(11) 3_565 3_565 ?
O3 Zn1 Zn2 129.00(12) 2_665 3_565 ?
O3 Zn1 Zn2 120.96(11) . 3_565 ?
Zn2 Zn1 Zn2 60.67(2) . 3_565 ?
Zn2 Zn1 Zn2 60.66(2) 2_665 3_565 ?
O4 Zn2 O10 121.5(3) . 7_455 ?
O4 Zn2 O1 110.9(2) . . ?
O10 Zn2 O1 108.88(18) 7_455 . ?
O4 Zn2 O9 105.2(2) . 8 ?
O10 Zn2 O9 97.1(2) 7_455 8 ?
O1 Zn2 O9 112.51(14) . 8 ?
O4 Zn2 Zn1 75.50(17) . . ?
O10 Zn2 Zn1 127.80(14) 7_455 . ?
O1 Zn2 Zn1 35.58(11) . . ?
O9 Zn2 Zn1 127.80(12) 8 . ?
O5 Zn3 O5 116.15(11) 3 . ?
O5 Zn3 O5 116.15(11) 3 2 ?
O5 Zn3 O5 116.15(11) . 2 ?
O5 Zn3 O2 101.47(17) 3 . ?
O5 Zn3 O2 101.46(17) . . ?
O5 Zn3 O2 101.47(17) 2 . ?
O2 Zn4 O7 109.53(10) . . ?
O2 Zn4 O6 120.60(15) . . ?
O7 Zn4 O6 102.92(13) . . ?
O2 Zn4 O8 112.94(9) . 2 ?
O7 Zn4 O8 104.03(12) . 2 ?
O6 Zn4 O8 105.20(13) . 2 ?
O2 Zn4 Zn4 34.79(5) . 2 ?
O7 Zn4 Zn4 119.29(8) . 2 ?
O6 Zn4 Zn4 135.77(11) . 2 ?
O8 Zn4 Zn4 78.17(8) 2 2 ?
O2 Zn4 Zn4 34.79(5) . 3 ?
O7 Zn4 Zn4 75.12(8) . 3 ?
O6 Zn4 Zn4 125.98(12) . 3 ?
O8 Zn4 Zn4 128.04(8) 2 3 ?
Zn4 Zn4 Zn4 60.0 2 3 ?
Zn1 O1 Zn2 108.75(11) . . ?
Zn1 O1 Zn2 108.76(11) . 2_665 ?
Zn2 O1 Zn2 110.18(11) . 2_665 ?
Zn1 O1 Zn2 108.76(11) . 3_565 ?
Zn2 O1 Zn2 110.18(11) . 3_565 ?
Zn2 O1 Zn2 110.17(11) 2_665 3_565 ?
Zn4 O2 Zn4 110.42(9) 3 2 ?
Zn4 O2 Zn4 110.42(9) 3 . ?
Zn4 O2 Zn4 110.42(9) 2 . ?
Zn4 O2 Zn3 108.50(10) 3 . ?
Zn4 O2 Zn3 108.50(10) 2 . ?
Zn4 O2 Zn3 108.51(10) . . ?
C1 O3 Zn1 127.4(3) . . ?
C1 O4 Zn2 130.6(4) . . ?
C9 O5 Zn3 145.9(4) . . ?
C9 O6 Zn4 116.9(4) . . ?
C16 O7 Zn4 131.4(2) . . ?
C16 O8 Zn4 128.0(3) . 3 ?
C24 O9 Zn2 127.4(3) . 15_554 ?
C24 O10 Zn2 132.7(4) . 13_544 ?
C13 N1 C5 118.4(4) . . ?
C13 N1 C8 118.5(4) . . ?
C5 N1 C8 122.5(4) . . ?
C28 N2 C23 120.2(4) . . ?
C28 N2 C20 121.9(3) . . ?
C23 N2 C20 117.5(3) . . ?
O3 C1 O4 126.0(5) . . ?
O3 C1 C2 118.0(4) . . ?
O4 C1 C2 115.9(5) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 121.3(3) . . ?
C7 C2 C1 118.7(3) . . ?
C4 C3 C2 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 N1 121.0(3) . . ?
C6 C5 N1 118.9(3) . . ?
C5 C6 C7 120.0 . . ?
C6 C7 C2 120.0 . . ?
O6 C9 O5 126.0(4) . . ?
O6 C9 C10 119.1(5) . . ?
O5 C9 C10 114.8(5) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 118.6(3) . . ?
C15 C10 C9 121.3(3) . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 N1 116.3(4) . . ?
C12 C13 N1 123.7(4) . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C10 120.0 . . ?
O8 C16 O7 124.7(3) . . ?
O8 C16 C17 118.3(3) . . ?
O7 C16 C17 117.0(3) . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C16 120.4(2) . . ?
C22 C17 C16 119.4(2) . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 N2 119.9(2) . . ?
C19 C20 N2 120.0(2) . . ?
C22 C21 C20 120.0 . . ?
C21 C22 C17 120.0 . . ?
O9 C24 O10 127.0(4) . . ?
O9 C24 C25 116.6(4) . . ?
O10 C24 C25 116.4(5) . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C24 121.4(3) . . ?
C30 C25 C24 118.6(3) . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 N2 121.6(3) . . ?
C27 C28 N2 118.4(3) . . ?
C28 C29 C30 120.0 . . ?
C29 C30 C25 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.063

# 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 -0.098 -0.033 -0.001 10181 1870 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
 The contribution of some 1870 electrons were removed by the SQUEEZE process. In space group R32, this then implies that the some 1870/18 = 103.9 of the removed electrons would be associated with the asymmetric unit and hence that 103.9/40 = 2.6 molecules of N,N-dimethylformamide (DMF) would be associated with the asymmetric unit. As the value of Z is 6 and a Zn₈ formula unit has 3 asymmetric units, this would then imply that the contribution of some 8 molecules of DMF were removed from the formula unit by the SQUEEZE process. Therefore, the formulation appear as [Zn₄O(CPMA)₃]₂ 8DMF.
;
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_chemical_compound_source        
'Zinc nitrate hexahydrate, bis(4-carboxyphenyl)-N-methylamine'
####################################################################### 
# 
# 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_zn4ocpma_bz_r32_sqd
_database_code_depnum_ccdc_archive 'CCDC 1403843'
_audit_update_record             
;
2015-07-25 deposited with the CCDC.
2015-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Zn4OCPMA_benzene
_chemical_melting_point          ?
_chemical_formula_moiety         '2 (C90 H66 N6 O26 Zn8), 31 (C6 H6)'
_chemical_formula_sum            'C366 H318 N12 O52 Zn16'
_chemical_formula_weight         6762.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2992 1.4004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'R 3 2'
_symmetry_space_group_name_Hall  'R 3 2"'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'

_cell_length_a                   19.168(3)
_cell_length_b                   19.168(3)
_cell_length_c                   67.695(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     21540(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    99958
_cell_measurement_theta_min      1.244
_cell_measurement_theta_max      31.601

_exptl_crystal_description       'Length, width, and breadth roughly equal'
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10482
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7575
_exptl_absorpt_correction_T_max  0.8246
_exptl_absorpt_process_details   'HKL3000 Scalepack'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.70001
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48637
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_limit_l_max       81
_diffrn_reflns_theta_min         1.24
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8835
_reflns_number_gt                6125
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    'Bruker SHELXTL-XS'
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_molecular_graphics    'MS modeling'
_computing_publication_material  WinGX

_refine_special_details          'Twin, SQUEEZE'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1194P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00028(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.23(2)
_refine_ls_number_reflns         8835
_refine_ls_number_parameters     385
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1783
_refine_ls_wR_factor_gt          0.1711
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.3333 0.6667 0.293476(14) 0.1044(4) Uani 1 3 d S . .
Zn2 Zn 0.35649(5) 0.58519(4) 0.331705(7) 0.1022(3) Uani 1 1 d . . .
Zn3 Zn 0.0000 0.0000 0.188452(14) 0.0915(3) Uani 1 3 d S . .
Zn4 Zn 0.10308(3) 0.08677(3) 0.150758(7) 0.07508(19) Uani 1 1 d . . .
O1 O 0.3333 0.6667 0.32189(9) 0.0989(18) Uani 1 3 d S . .
O2 O 0.0000 0.0000 0.15984(7) 0.0721(12) Uani 1 3 d S . .
O3 O 0.3376(3) 0.5749(3) 0.28323(5) 0.1158(13) Uani 1 1 d . . .
O4 O 0.3818(3) 0.5369(3) 0.30995(5) 0.1116(13) Uani 1 1 d . . .
O5 O 0.1034(3) 0.0805(3) 0.19820(5) 0.1170(13) Uani 1 1 d . . .
O6 O 0.1811(2) 0.1436(2) 0.17224(5) 0.0849(9) Uani 1 1 d . . .
O7 O 0.1530(2) 0.0442(2) 0.13365(5) 0.0853(9) Uani 1 1 d . . .
O8 O 0.0763(3) -0.0897(2) 0.13615(6) 0.1047(12) Uani 1 1 d . . .
O9 O 0.5169(3) 0.2195(4) 0.01581(5) 0.1238(16) Uani 1 1 d . . .
O10 O 0.6021(4) 0.1698(3) 0.01412(9) 0.153(2) Uani 1 1 d . . .
N1 N 0.4225(6) 0.3247(6) 0.24347(12) 0.227(6) Uani 1 1 d . . .
N2 N 0.3544(4) -0.0617(4) 0.08044(11) 0.146(2) Uani 1 1 d . . .
C1 C 0.3663(4) 0.5351(5) 0.29190(10) 0.113(2) Uani 1 1 d . . .
C2 C 0.3802(3) 0.4767(3) 0.27933(5) 0.126(3) Uani 1 1 d G . .
C3 C 0.4218(4) 0.4405(4) 0.28684(5) 0.173(4) Uani 1 1 d G . .
H3 H 0.4412 0.4510 0.3000 0.207 Uiso 1 1 calc R . .
C4 C 0.4351(4) 0.3889(4) 0.27505(7) 0.198(6) Uani 1 1 d G . .
H4 H 0.4636 0.3642 0.2802 0.238 Uiso 1 1 calc R . .
C5 C 0.4068(3) 0.3735(3) 0.25573(7) 0.136(3) Uani 1 1 d G . .
C6 C 0.3651(3) 0.4097(3) 0.24821(5) 0.133(3) Uani 1 1 d G . .
H6 H 0.3457 0.3992 0.2350 0.160 Uiso 1 1 calc R . .
C7 C 0.3518(3) 0.4613(3) 0.26001(5) 0.0999(17) Uani 1 1 d G . .
H7 H 0.3233 0.4860 0.2549 0.120 Uiso 1 1 calc R . .
C8 C 0.4915(8) 0.3129(8) 0.24605(17) 0.271(9) Uani 1 1 d . . .
H8A H 0.5414 0.3641 0.2440 0.407 Uiso 1 1 calc R . .
H8B H 0.4884 0.2732 0.2364 0.407 Uiso 1 1 calc R . .
H8C H 0.4910 0.2934 0.2595 0.407 Uiso 1 1 calc R . .
C9 C 0.1700(4) 0.1296(4) 0.19015(7) 0.0947(16) Uani 1 1 d . . .
C10 C 0.2370(4) 0.1825(4) 0.20342(8) 0.1056(18) Uani 1 1 d . . .
C11 C 0.3129(4) 0.2305(4) 0.19696(9) 0.1015(18) Uani 1 1 d . . .
H11 H 0.3243 0.2301 0.1833 0.122 Uiso 1 1 calc R . .
C12 C 0.3750(4) 0.2804(5) 0.20964(10) 0.125(3) Uani 1 1 d . . .
H12 H 0.4272 0.3166 0.2046 0.150 Uiso 1 1 calc R . .
C13 C 0.3598(6) 0.2765(7) 0.22920(13) 0.150(4) Uani 1 1 d . . .
C14 C 0.2814(7) 0.2281(7) 0.23613(11) 0.182(5) Uani 1 1 d . . .
H14 H 0.2683 0.2294 0.2496 0.218 Uiso 1 1 calc R . .
C15 C 0.2255(5) 0.1799(7) 0.22317(9) 0.177(4) Uani 1 1 d . . .
H15 H 0.1742 0.1412 0.2282 0.212 Uiso 1 1 calc R . .
C16 C 0.1370(3) -0.0272(3) 0.12984(7) 0.0780(12) Uani 1 1 d . . .
C17 C 0.1980(2) -0.0346(2) 0.11725(7) 0.1044(17) Uani 1 1 d G . .
C18 C 0.1802(3) -0.11066(19) 0.11083(9) 0.185(5) Uani 1 1 d G . .
H18 H 0.1317 -0.1569 0.1149 0.222 Uiso 1 1 calc R . .
C19 C 0.2334(3) -0.1190(2) 0.09844(9) 0.185(5) Uani 1 1 d G . .
H19 H 0.2213 -0.1709 0.0941 0.222 Uiso 1 1 calc R . .
C20 C 0.3044(3) -0.0513(3) 0.09247(8) 0.132(3) Uani 1 1 d G . .
C21 C 0.3222(2) 0.0247(2) 0.09889(7) 0.123(2) Uani 1 1 d G . .
H21 H 0.3707 0.0710 0.0948 0.147 Uiso 1 1 calc R . .
C22 C 0.2689(2) 0.03305(18) 0.11128(6) 0.1070(19) Uani 1 1 d G . .
H22 H 0.2811 0.0850 0.1157 0.128 Uiso 1 1 calc R . .
C23 C 0.3517(7) -0.1384(6) 0.0804(2) 0.261(8) Uani 1 1 d . . .
H23A H 0.3147 -0.1730 0.0907 0.392 Uiso 1 1 calc R . .
H23B H 0.4057 -0.1299 0.0829 0.392 Uiso 1 1 calc R . .
H23C H 0.3328 -0.1642 0.0675 0.392 Uiso 1 1 calc R . .
C24 C 0.5414(6) 0.1706(5) 0.02071(12) 0.135(3) Uani 1 1 d . . .
C25 C 0.4942(3) 0.1123(3) 0.03682(7) 0.134(3) Uani 1 1 d G . .
C26 C 0.5224(3) 0.0650(4) 0.04524(9) 0.174(4) Uani 1 1 d G . .
H26 H 0.5727 0.0713 0.0412 0.209 Uiso 1 1 calc R . .
C27 C 0.4771(3) 0.0084(3) 0.05957(9) 0.181(5) Uani 1 1 d G . .
H27 H 0.4964 -0.0240 0.0653 0.217 Uiso 1 1 calc R . .
C28 C 0.4035(3) -0.0009(3) 0.06550(7) 0.133(3) Uani 1 1 d G . .
C29 C 0.3752(2) 0.0464(3) 0.05708(7) 0.143(3) Uani 1 1 d G . .
H29 H 0.3249 0.0401 0.0611 0.172 Uiso 1 1 calc R . .
C30 C 0.4206(3) 0.1031(3) 0.04274(7) 0.141(3) Uani 1 1 d G . .
H30 H 0.4013 0.1354 0.0370 0.169 Uiso 1 1 calc R . .
C1B C 0.2045(12) 0.2045(12) 0.0000 0.371(14) Uani 1 2 d SDU . .
H1B H 0.1549 0.1549 0.0000 0.446 Uiso 1 2 calc SR . .
C2B C 0.2706(10) 0.2058(9) 0.0092(2) 0.317(10) Uani 1 1 d DU . .
H2B H 0.2659 0.1583 0.0150 0.381 Uiso 1 1 calc R . .
C3B C 0.3442(11) 0.2792(10) 0.0098(3) 0.427(17) Uani 1 1 d DU . .
H3B H 0.3901 0.2838 0.0164 0.512 Uiso 1 1 calc R . .
C4B C 0.3464(10) 0.3464(10) 0.0000 0.345(12) Uani 1 2 d SDU . .
H4B H 0.3960 0.3960 0.0000 0.414 Uiso 1 2 calc SR . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.924(6) . ?
Zn1 O3 1.931(5) 3_565 ?
Zn1 O3 1.931(5) 2_665 ?
Zn1 O3 1.931(5) . ?
Zn2 O9 1.914(5) 8 ?
Zn2 O4 1.926(4) . ?
Zn2 O1 1.942(2) . ?
Zn2 O10 1.948(5) 7_455 ?
Zn3 O5 1.920(4) 3 ?
Zn3 O5 1.920(4) 2 ?
Zn3 O5 1.920(4) . ?
Zn3 O2 1.937(5) . ?
Zn3 Zn4 3.1457(10) . ?
Zn3 Zn4 3.1459(10) 3 ?
Zn3 Zn4 3.1459(10) 2 ?
Zn4 O7 1.925(3) . ?
Zn4 O8 1.934(4) 2 ?
Zn4 O2 1.9396(17) . ?
Zn4 O6 1.977(3) . ?
O1 Zn2 1.942(2) 3_565 ?
O1 Zn2 1.942(2) 2_665 ?
O2 Zn4 1.9397(17) 3 ?
O2 Zn4 1.9397(17) 2 ?
O3 C1 1.283(9) . ?
O4 C1 1.254(8) . ?
O5 C9 1.270(7) . ?
O6 C9 1.237(6) . ?
O7 C16 1.271(6) . ?
O8 C16 1.256(6) . ?
O8 Zn4 1.934(4) 3 ?
O9 C24 1.283(9) . ?
O9 Zn2 1.914(5) 15_554 ?
O10 C24 1.252(9) . ?
O10 Zn2 1.948(5) 13_544 ?
N1 C5 1.393(7) . ?
N1 C13 1.456(9) . ?
N1 C8 1.459(13) . ?
N2 C20 1.346(6) . ?
N2 C23 1.445(11) . ?
N2 C28 1.473(6) . ?
C1 C2 1.532(7) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.477(8) . ?
C10 C11 1.347(9) . ?
C10 C15 1.352(8) . ?
C11 C12 1.389(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.350(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(13) . ?
C14 C15 1.335(12) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.510(5) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.498(7) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C1B C2B 1.403(9) 4 ?
C1B C2B 1.403(9) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.410(9) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.432(9) . ?
C3B H3B 0.9500 . ?
C4B C3B 1.432(9) 4 ?
C4B H4B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 111.04(13) . 3_565 ?
O1 Zn1 O3 111.04(13) . 2_665 ?
O3 Zn1 O3 107.86(14) 3_565 2_665 ?
O1 Zn1 O3 111.04(13) . . ?
O3 Zn1 O3 107.86(14) 3_565 . ?
O3 Zn1 O3 107.86(14) 2_665 . ?
O9 Zn2 O4 107.6(2) 8 . ?
O9 Zn2 O1 111.37(17) 8 . ?
O4 Zn2 O1 109.8(2) . . ?
O9 Zn2 O10 104.6(3) 8 7_455 ?
O4 Zn2 O10 110.8(2) . 7_455 ?
O1 Zn2 O10 112.57(19) . 7_455 ?
O5 Zn3 O5 108.83(12) 3 2 ?
O5 Zn3 O5 108.83(12) 3 . ?
O5 Zn3 O5 108.83(12) 2 . ?
O5 Zn3 O2 110.10(12) 3 . ?
O5 Zn3 O2 110.10(12) 2 . ?
O5 Zn3 O2 110.10(12) . . ?
O5 Zn3 Zn4 125.69(14) 3 . ?
O5 Zn3 Zn4 121.47(13) 2 . ?
O5 Zn3 Zn4 74.38(12) . . ?
O2 Zn3 Zn4 35.788(15) . . ?
O5 Zn3 Zn4 74.38(12) 3 3 ?
O5 Zn3 Zn4 125.69(14) 2 3 ?
O5 Zn3 Zn4 121.48(13) . 3 ?
O2 Zn3 Zn4 35.786(15) . 3 ?
Zn4 Zn3 Zn4 60.85(2) . 3 ?
O5 Zn3 Zn4 121.48(13) 3 2 ?
O5 Zn3 Zn4 74.38(12) 2 2 ?
O5 Zn3 Zn4 125.70(14) . 2 ?
O2 Zn3 Zn4 35.786(15) . 2 ?
Zn4 Zn3 Zn4 60.85(2) . 2 ?
Zn4 Zn3 Zn4 60.85(2) 3 2 ?
O7 Zn4 O8 108.34(18) . 2 ?
O7 Zn4 O2 109.68(13) . . ?
O8 Zn4 O2 110.94(13) 2 . ?
O7 Zn4 O6 106.04(15) . . ?
O8 Zn4 O6 107.70(16) 2 . ?
O2 Zn4 O6 113.90(17) . . ?
O7 Zn4 Zn3 125.31(10) . . ?
O8 Zn4 Zn3 122.35(13) 2 . ?
O2 Zn4 Zn3 35.73(14) . . ?
O6 Zn4 Zn3 78.29(10) . . ?
Zn1 O1 Zn2 110.00(16) . 3_565 ?
Zn1 O1 Zn2 110.00(16) . 2_665 ?
Zn2 O1 Zn2 108.93(17) 3_565 2_665 ?
Zn1 O1 Zn2 110.00(16) . . ?
Zn2 O1 Zn2 108.93(17) 3_565 . ?
Zn2 O1 Zn2 108.93(17) 2_665 . ?
Zn3 O2 Zn4 108.48(14) . . ?
Zn3 O2 Zn4 108.49(14) . 3 ?
Zn4 O2 Zn4 110.44(13) . 3 ?
Zn3 O2 Zn4 108.49(14) . 2 ?
Zn4 O2 Zn4 110.44(13) . 2 ?
Zn4 O2 Zn4 110.43(13) 3 2 ?
C1 O3 Zn1 127.1(4) . . ?
C1 O4 Zn2 130.2(5) . . ?
C9 O5 Zn3 134.4(3) . . ?
C9 O6 Zn4 126.9(4) . . ?
C16 O7 Zn4 132.5(3) . . ?
C16 O8 Zn4 130.7(3) . 3 ?
C24 O9 Zn2 131.2(4) . 15_554 ?
C24 O10 Zn2 128.2(5) . 13_544 ?
C5 N1 C13 115.8(7) . . ?
C5 N1 C8 123.4(5) . . ?
C13 N1 C8 120.3(6) . . ?
C20 N2 C23 119.1(6) . . ?
C20 N2 C28 121.3(5) . . ?
C23 N2 C28 119.1(6) . . ?
O4 C1 O3 126.5(5) . . ?
O4 C1 C2 115.9(7) . . ?
O3 C1 C2 117.5(5) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 120.9(4) . . ?
C7 C2 C1 119.0(4) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 N1 120.7(4) . . ?
C6 C5 N1 119.3(5) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O6 C9 O5 125.6(5) . . ?
O6 C9 C10 116.8(6) . . ?
O5 C9 C10 117.1(5) . . ?
C11 C10 C15 116.6(6) . . ?
C11 C10 C9 122.9(5) . . ?
C15 C10 C9 120.4(7) . . ?
C10 C11 C12 122.1(6) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 118.7(8) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 119.9(6) . . ?
C12 C13 N1 121.9(10) . . ?
C14 C13 N1 118.2(9) . . ?
C15 C14 C13 117.7(7) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C14 C15 C10 124.3(9) . . ?
C14 C15 H15 117.8 . . ?
C10 C15 H15 117.8 . . ?
O8 C16 O7 124.6(4) . . ?
O8 C16 C17 119.6(5) . . ?
O7 C16 C17 115.8(4) . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C16 118.7(3) . . ?
C22 C17 C16 121.2(3) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
N2 C20 C19 118.3(4) . . ?
N2 C20 C21 121.7(4) . . ?
C19 C20 C21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O10 C24 O9 126.6(6) . . ?
O10 C24 C25 118.0(7) . . ?
O9 C24 C25 115.3(6) . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C24 119.9(5) . . ?
C30 C25 C24 120.1(5) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 N2 120.3(4) . . ?
C29 C28 N2 119.6(4) . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C2B C1B C2B 125.2(16) 4 . ?
C2B C1B H1B 117.4 4 . ?
C2B C1B H1B 117.4 . . ?
C1B C2B C3B 118.3(10) . . ?
C1B C2B H2B 120.8 . . ?
C3B C2B H2B 120.8 . . ?
C2B C3B C4B 116.7(10) . . ?
C2B C3B H3B 121.6 . . ?
C4B C3B H3B 121.6 . . ?
C3B C4B C3B 124.6(16) 4 . ?
C3B C4B H4B 117.7 4 . ?
C3B C4B H4B 117.7 . . ?

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
O5 Zn3 Zn4 O7 0.3(2) 3 . . . ?
O5 Zn3 Zn4 O7 -154.6(2) 2 . . . ?
O5 Zn3 Zn4 O7 102.5(2) . . . . ?
O2 Zn3 Zn4 O7 -73.85(13) . . . . ?
Zn4 Zn3 Zn4 O7 -38.41(13) 3 . . . ?
Zn4 Zn3 Zn4 O7 -109.29(13) 2 . . . ?
O5 Zn3 Zn4 O8 155.2(2) 3 . . 2 ?
O5 Zn3 Zn4 O8 0.2(2) 2 . . 2 ?
O5 Zn3 Zn4 O8 -102.6(2) . . . 2 ?
O2 Zn3 Zn4 O8 81.01(14) . . . 2 ?
Zn4 Zn3 Zn4 O8 116.45(14) 3 . . 2 ?
Zn4 Zn3 Zn4 O8 45.57(14) 2 . . 2 ?
O5 Zn3 Zn4 O2 74.16(17) 3 . . . ?
O5 Zn3 Zn4 O2 -80.78(17) 2 . . . ?
O5 Zn3 Zn4 O2 176.39(16) . . . . ?
Zn4 Zn3 Zn4 O2 35.438(5) 3 . . . ?
Zn4 Zn3 Zn4 O2 -35.441(5) 2 . . . ?
O5 Zn3 Zn4 O6 -101.2(2) 3 . . . ?
O5 Zn3 Zn4 O6 103.9(2) 2 . . . ?
O5 Zn3 Zn4 O6 1.07(19) . . . . ?
O2 Zn3 Zn4 O6 -175.32(11) . . . . ?
Zn4 Zn3 Zn4 O6 -139.89(11) 3 . . . ?
Zn4 Zn3 Zn4 O6 149.23(11) 2 . . . ?
O3 Zn1 O1 Zn2 9.88(14) 3_565 . . 3_565 ?
O3 Zn1 O1 Zn2 129.88(14) 2_665 . . 3_565 ?
O3 Zn1 O1 Zn2 -110.12(14) . . . 3_565 ?
O3 Zn1 O1 Zn2 -110.12(14) 3_565 . . 2_665 ?
O3 Zn1 O1 Zn2 9.88(14) 2_665 . . 2_665 ?
O3 Zn1 O1 Zn2 129.88(14) . . . 2_665 ?
O3 Zn1 O1 Zn2 129.88(14) 3_565 . . . ?
O3 Zn1 O1 Zn2 -110.12(14) 2_665 . . . ?
O3 Zn1 O1 Zn2 9.88(14) . . . . ?
O9 Zn2 O1 Zn1 124.25(17) 8 . . . ?
O4 Zn2 O1 Zn1 5.23(16) . . . . ?
O10 Zn2 O1 Zn1 -118.7(2) 7_455 . . . ?
O9 Zn2 O1 Zn2 -115.1(2) 8 . . 3_565 ?
O4 Zn2 O1 Zn2 125.9(3) . . . 3_565 ?
O10 Zn2 O1 Zn2 2.0(3) 7_455 . . 3_565 ?
O9 Zn2 O1 Zn2 3.6(3) 8 . . 2_665 ?
O4 Zn2 O1 Zn2 -115.4(2) . . . 2_665 ?
O10 Zn2 O1 Zn2 120.7(3) 7_455 . . 2_665 ?
O5 Zn3 O2 Zn4 -123.70(17) 3 . . . ?
O5 Zn3 O2 Zn4 116.30(17) 2 . . . ?
O5 Zn3 O2 Zn4 -3.70(17) . . . . ?
Zn4 Zn3 O2 Zn4 -120.0 3 . . . ?
Zn4 Zn3 O2 Zn4 120.0 2 . . . ?
O5 Zn3 O2 Zn4 -3.70(17) 3 . . 3 ?
O5 Zn3 O2 Zn4 -123.70(17) 2 . . 3 ?
O5 Zn3 O2 Zn4 116.30(17) . . . 3 ?
Zn4 Zn3 O2 Zn4 120.0 . . . 3 ?
Zn4 Zn3 O2 Zn4 -120.0 2 . . 3 ?
O5 Zn3 O2 Zn4 116.30(17) 3 . . 2 ?
O5 Zn3 O2 Zn4 -3.70(17) 2 . . 2 ?
O5 Zn3 O2 Zn4 -123.70(17) . . . 2 ?
Zn4 Zn3 O2 Zn4 -120.0 . . . 2 ?
Zn4 Zn3 O2 Zn4 120.0 3 . . 2 ?
O7 Zn4 O2 Zn3 123.65(12) . . . . ?
O8 Zn4 O2 Zn3 -116.70(16) 2 . . . ?
O6 Zn4 O2 Zn3 5.01(11) . . . . ?
O7 Zn4 O2 Zn4 4.9(2) . . . 3 ?
O8 Zn4 O2 Zn4 124.5(2) 2 . . 3 ?
O6 Zn4 O2 Zn4 -113.8(2) . . . 3 ?
Zn3 Zn4 O2 Zn4 -118.78(17) . . . 3 ?
O7 Zn4 O2 Zn4 -117.57(18) . . . 2 ?
O8 Zn4 O2 Zn4 2.1(3) 2 . . 2 ?
O6 Zn4 O2 Zn4 123.8(2) . . . 2 ?
Zn3 Zn4 O2 Zn4 118.78(17) . . . 2 ?
O1 Zn1 O3 C1 -25.1(6) . . . . ?
O3 Zn1 O3 C1 -147.0(6) 3_565 . . . ?
O3 Zn1 O3 C1 96.8(7) 2_665 . . . ?
O9 Zn2 O4 C1 -141.3(6) 8 . . . ?
O1 Zn2 O4 C1 -20.0(6) . . . . ?
O10 Zn2 O4 C1 105.0(6) 7_455 . . . ?
O5 Zn3 O5 C9 117.6(7) 3 . . . ?
O5 Zn3 O5 C9 -124.0(7) 2 . . . ?
O2 Zn3 O5 C9 -3.2(7) . . . . ?
Zn4 Zn3 O5 C9 -5.4(6) . . . . ?
Zn4 Zn3 O5 C9 34.7(7) 3 . . . ?
Zn4 Zn3 O5 C9 -40.0(7) 2 . . . ?
O7 Zn4 O6 C9 -121.4(4) . . . . ?
O8 Zn4 O6 C9 122.8(4) 2 . . . ?
O2 Zn4 O6 C9 -0.7(5) . . . . ?
Zn3 Zn4 O6 C9 2.3(4) . . . . ?
O8 Zn4 O7 C16 -132.6(4) 2 . . . ?
O2 Zn4 O7 C16 -11.4(5) . . . . ?
O6 Zn4 O7 C16 112.0(4) . . . . ?
Zn3 Zn4 O7 C16 25.2(5) . . . . ?
Zn2 O4 C1 O3 9.6(11) . . . . ?
Zn2 O4 C1 C2 -167.8(4) . . . . ?
Zn1 O3 C1 O4 15.7(11) . . . . ?
Zn1 O3 C1 C2 -166.9(4) . . . . ?
O4 C1 C2 C3 -12.0(7) . . . . ?
O3 C1 C2 C3 170.4(5) . . . . ?
O4 C1 C2 C7 169.3(5) . . . . ?
O3 C1 C2 C7 -8.4(8) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -178.7(5) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 N1 177.3(8) . . . . ?
C13 N1 C5 C4 146.8(8) . . . . ?
C8 N1 C5 C4 -25.2(16) . . . . ?
C13 N1 C5 C6 -35.9(12) . . . . ?
C8 N1 C5 C6 152.1(11) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
N1 C5 C6 C7 -177.3(7) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 178.7(5) . . . . ?
Zn4 O6 C9 O5 -6.9(9) . . . . ?
Zn4 O6 C9 C10 -177.9(4) . . . . ?
Zn3 O5 C9 O6 9.5(11) . . . . ?
Zn3 O5 C9 C10 -179.5(4) . . . . ?
O6 C9 C10 C11 -16.1(10) . . . . ?
O5 C9 C10 C11 172.1(7) . . . . ?
O6 C9 C10 C15 169.3(8) . . . . ?
O5 C9 C10 C15 -2.6(11) . . . . ?
C15 C10 C11 C12 -5.7(11) . . . . ?
C9 C10 C11 C12 179.4(6) . . . . ?
C10 C11 C12 C13 4.7(11) . . . . ?
C11 C12 C13 C14 -5.5(13) . . . . ?
C11 C12 C13 N1 177.7(7) . . . . ?
C5 N1 C13 C12 124.3(9) . . . . ?
C8 N1 C13 C12 -63.4(16) . . . . ?
C5 N1 C13 C14 -52.6(15) . . . . ?
C8 N1 C13 C14 119.7(13) . . . . ?
C12 C13 C14 C15 7.7(18) . . . . ?
N1 C13 C14 C15 -175.4(10) . . . . ?
C13 C14 C15 C10 -9(2) . . . . ?
C11 C10 C15 C14 8.3(16) . . . . ?
C9 C10 C15 C14 -176.7(11) . . . . ?
Zn4 O8 C16 O7 6.9(9) 3 . . . ?
Zn4 O8 C16 C17 -175.0(4) 3 . . . ?
Zn4 O7 C16 O8 5.6(8) . . . . ?
Zn4 O7 C16 C17 -172.7(3) . . . . ?
O8 C16 C17 C18 8.2(6) . . . . ?
O7 C16 C17 C18 -173.4(4) . . . . ?
O8 C16 C17 C22 -174.9(5) . . . . ?
O7 C16 C17 C22 3.4(6) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C16 C17 C18 C19 176.9(5) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C23 N2 C20 C19 -24.4(12) . . . . ?
C28 N2 C20 C19 147.1(6) . . . . ?
C23 N2 C20 C21 155.7(9) . . . . ?
C28 N2 C20 C21 -32.8(11) . . . . ?
C18 C19 C20 N2 -179.9(7) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
N2 C20 C21 C22 179.9(7) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C16 C17 C22 C21 -176.8(5) . . . . ?
Zn2 O10 C24 O9 12.5(15) 13_544 . . . ?
Zn2 O10 C24 C25 -163.6(5) 13_544 . . . ?
Zn2 O9 C24 O10 -3.2(15) 15_554 . . . ?
Zn2 O9 C24 C25 172.9(4) 15_554 . . . ?
O10 C24 C25 C26 6.0(10) . . . . ?
O9 C24 C25 C26 -170.5(6) . . . . ?
O10 C24 C25 C30 -171.2(7) . . . . ?
O9 C24 C25 C30 12.3(10) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C24 C25 C26 C27 -177.2(6) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C26 C27 C28 N2 179.0(6) . . . . ?
C20 N2 C28 C27 151.1(7) . . . . ?
C23 N2 C28 C27 -37.4(12) . . . . ?
C20 N2 C28 C29 -29.9(10) . . . . ?
C23 N2 C28 C29 141.6(9) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
N2 C28 C29 C30 -179.0(6) . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C24 C25 C30 C29 177.2(6) . . . . ?
C2B C1B C2B C3B 1.5(11) 4 . . . ?
C1B C2B C3B C4B -3(2) . . . . ?
C2B C3B C4B C3B 1.5(11) . . . 4 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.076

# 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 -0.142 -0.084 -0.002 9438 3520 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
 The contribution of some 3520 electrons were removed by the SQUEEZE process. In space group R32, this then implies that the some 3520/18 = 195.6 of the removed electrons would be associated with the asymmetric unit and hence that 195.6/42 = 4.66 molecules of benzene would be associated with the asymmetric unit. As the value of Z is 3 and a Zn₁₆ formula unit has 6 asymmetric units, this would then imply that the contribution of some 28 molecules of DMF were removed from the formula unit by the SQUEEZE process. It is also noted that the present asymmetric unit does contain the contributions of Zn~2.67~ and half of a benzene molecule. Thus a Zn₁₆ formulation would have an additional 3 benzene molecules already present. Therefore, the formulation appear as [Zn₄O(CPMA)₃]₄ 31benezene.
;
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_chemical_compound_source        
'Zinc nitrate hexahydrate, bis(4-carboxyphenyl)-N-methylamine'
####################################################################### 
# 
# 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_zn4ocpma_hx_r-3c
_database_code_depnum_ccdc_archive 'CCDC 1403844'
_audit_update_record             
;
2015-07-25 deposited with the CCDC.
2015-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Zn4OCPMA_hexane
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H33 N3 O13 Zn4, 3(C3 H7), 3(C3 H7)'
_chemical_formula_sum            'C63 H75 N3 O13 Zn4'
_chemical_formula_weight         1343.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0015 '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 0.0054 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0098 0.0055 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3113 1.3305 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   18.653(3)
_cell_length_b                   18.653(3)
_cell_length_c                   65.066(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     19605(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    157199
_cell_measurement_theta_min      2.274
_cell_measurement_theta_max      32.803

_exptl_crystal_description       'Length, width, and breadth roughly equal'
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8376
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7220
_exptl_absorpt_correction_T_max  0.7848
_exptl_absorpt_process_details   'HKL3000 Scalepack'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.67999
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77769
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -94
_diffrn_reflns_limit_l_max       94
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         31.50
_reflns_number_total             8067
_reflns_number_gt                5700
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    'Bruker SHELXTL-XS'
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_molecular_graphics    'MS modeling'
_computing_publication_material  WinGX

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1335P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00350(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8067
_refine_ls_number_parameters     321
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1753
_refine_ls_wR_factor_gt          0.1516
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.3333 0.6667 0.221467(6) 0.03421(13) Uani 1 3 d S . .
Zn2 Zn 0.359613(14) 0.584346(13) 0.260999(3) 0.03355(11) Uani 1 1 d . . .
N1 N 0.44921(12) 0.34215(13) 0.16590(3) 0.0468(5) Uani 1 1 d . . .
O1 O 0.3333 0.6667 0.25120(4) 0.0329(5) Uani 1 3 d S . .
O2 O 0.38177(11) 0.60353(11) 0.21113(3) 0.0440(4) Uani 1 1 d . . .
O3 O 0.39276(10) 0.53742(10) 0.23881(2) 0.0416(3) Uani 1 1 d . . .
O4 O 0.11436(10) 0.14577(10) 0.11469(2) 0.0407(3) Uani 1 1 d . . .
O5 O 0.17474(9) 0.07053(9) 0.10678(2) 0.0387(3) Uani 1 1 d . . .
C1 C 0.39688(13) 0.55177(13) 0.21969(3) 0.0397(4) Uani 1 1 d . . .
C2 C 0.41899(13) 0.50201(13) 0.20592(3) 0.0391(4) Uani 1 1 d . . .
C3 C 0.42992(14) 0.43887(14) 0.21389(3) 0.0412(4) Uani 1 1 d . . .
H3 H 0.4294 0.4312 0.2283 0.037(6) Uiso 1 1 calc R . .
C4 C 0.44161(13) 0.38704(14) 0.20068(3) 0.0410(4) Uani 1 1 d . . .
H4 H 0.4482 0.3434 0.2061 0.055(8) Uiso 1 1 calc R . .
C5 C 0.44362(13) 0.39874(14) 0.17961(3) 0.0418(5) Uani 1 1 d . . .
C6 C 0.43818(16) 0.46555(15) 0.17165(4) 0.0444(5) Uani 1 1 d . . .
H6 H 0.4432 0.4758 0.1573 0.059(8) Uiso 1 1 calc R . .
C7 C 0.42543(14) 0.51671(14) 0.18477(4) 0.0433(5) Uani 1 1 d . . .
H7 H 0.4211 0.5617 0.1794 0.040(6) Uiso 1 1 calc R . .
C8 C 0.51629(16) 0.32450(18) 0.16905(4) 0.0523(6) Uani 1 1 d . . .
H8A H 0.4936 0.2681 0.1743 0.046(7) Uiso 1 1 calc R . .
H8B H 0.5559 0.3640 0.1790 0.069(9) Uiso 1 1 calc R . .
H8C H 0.5444 0.3296 0.1559 0.090(12) Uiso 1 1 calc R . .
C9 C 0.17376(13) 0.13101(13) 0.11566(3) 0.0364(4) Uani 1 1 d . . .
C10 C 0.24618(13) 0.18732(13) 0.12830(3) 0.0373(4) Uani 1 1 d . . .
C11 C 0.24432(14) 0.24733(14) 0.14058(3) 0.0423(5) Uani 1 1 d . . .
H11 H 0.1968 0.2536 0.1404 0.048(7) Uiso 1 1 calc R . .
C12 C 0.31016(14) 0.29789(15) 0.15304(4) 0.0443(5) Uani 1 1 d . . .
H12 H 0.3067 0.3374 0.1616 0.057(8) Uiso 1 1 calc R . .
C13 C 0.38252(14) 0.29195(14) 0.15337(3) 0.0404(4) Uani 1 1 d . . .
C14 C 0.38463(14) 0.23218(15) 0.14069(4) 0.0432(5) Uani 1 1 d . . .
H14 H 0.4327 0.2269 0.1405 0.074(10) Uiso 1 1 calc R . .
C15 C 0.31781(13) 0.18093(13) 0.12851(4) 0.0409(4) Uani 1 1 d . . .
H15 H 0.3205 0.1406 0.1201 0.040(6) Uiso 1 1 calc R . .
C16 C 0.4851(11) 0.0972(10) 0.1314(2) 0.137(6) Uani 0.50 1 d PD . .
H16A H 0.4489 0.1189 0.1353 0.206 Uiso 0.50 1 calc PR . .
H16B H 0.5254 0.1084 0.1423 0.206 Uiso 0.50 1 calc PR . .
H16C H 0.4518 0.0374 0.1291 0.206 Uiso 0.50 1 calc PR . .
C17 C 0.5325(19) 0.141(3) 0.1109(3) 0.49(4) Uani 0.50 1 d PDU . .
H17A H 0.5680 0.2009 0.1134 0.582 Uiso 0.50 1 calc PR . .
H17B H 0.5686 0.1183 0.1068 0.582 Uiso 0.50 1 calc PR . .
C18 C 0.4710(13) 0.1264(14) 0.0935(2) 0.206(11) Uani 0.50 1 d PD . .
H18A H 0.4201 0.1210 0.0997 0.247 Uiso 0.50 1 calc PR . .
H18B H 0.4557 0.0729 0.0869 0.247 Uiso 0.50 1 calc PR . .
C19 C 0.501(3) 0.194(2) 0.0763(4) 0.50(4) Uani 0.50 1 d PDU . .
H19A H 0.4878 0.2376 0.0803 0.598 Uiso 0.50 1 calc PR . .
H19B H 0.5612 0.2200 0.0744 0.598 Uiso 0.50 1 calc PR . .
C20 C 0.4544(13) 0.1507(12) 0.05609(18) 0.177(9) Uani 0.50 1 d PD . .
H20A H 0.4566 0.0998 0.0531 0.213 Uiso 0.50 1 calc PR . .
H20B H 0.3963 0.1386 0.0560 0.213 Uiso 0.50 1 calc PR . .
C21 C 0.509(2) 0.2211(17) 0.0421(6) 0.32(2) Uani 0.50 1 d PDU . .
H21A H 0.4960 0.2655 0.0435 0.473 Uiso 0.50 1 calc PR . .
H21B H 0.5002 0.2015 0.0278 0.473 Uiso 0.50 1 calc PR . .
H21C H 0.5673 0.2421 0.0458 0.473 Uiso 0.50 1 calc PR . .
C22 C 0.2636(8) 0.1606(8) 0.05458(19) 0.139(8) Uani 0.50 1 d PD . .
H22A H 0.3184 0.1795 0.0486 0.208 Uiso 0.50 1 calc PR . .
H22B H 0.2217 0.1388 0.0437 0.208 Uiso 0.50 1 calc PR . .
H22C H 0.2514 0.1169 0.0647 0.208 Uiso 0.50 1 calc PR . .
C23 C 0.2627(6) 0.2307(10) 0.06484(19) 0.171(12) Uani 0.50 1 d PD . .
H23A H 0.2167 0.2080 0.0749 0.205 Uiso 0.50 1 calc PR . .
H23B H 0.2502 0.2614 0.0544 0.205 Uiso 0.50 1 calc PR . .
C24 C 0.3403(6) 0.2912(7) 0.07585(18) 0.099(4) Uani 0.50 1 d PD . .
H24A H 0.3855 0.3178 0.0656 0.118 Uiso 0.50 1 calc PR . .
H24B H 0.3556 0.2601 0.0855 0.118 Uiso 0.50 1 calc PR . .
C25 C 0.3352(8) 0.3602(7) 0.08800(17) 0.103(5) Uani 0.50 1 d PD . .
H25A H 0.3164 0.3886 0.0784 0.124 Uiso 0.50 1 calc PR . .
H25B H 0.2919 0.3332 0.0986 0.124 Uiso 0.50 1 calc PR . .
C26 C 0.4118(7) 0.4243(7) 0.0982(2) 0.099(4) Uani 0.50 1 d PD . .
H26A H 0.4561 0.4498 0.0878 0.119 Uiso 0.50 1 calc PR . .
H26B H 0.4292 0.3966 0.1084 0.119 Uiso 0.50 1 calc PR . .
C27 C 0.4056(16) 0.4936(18) 0.1092(4) 0.34(2) Uani 0.50 1 d PDU . .
H27A H 0.3657 0.5042 0.1020 0.506 Uiso 0.50 1 calc PR . .
H27B H 0.4600 0.5440 0.1092 0.506 Uiso 0.50 1 calc PR . .
H27C H 0.3870 0.4769 0.1234 0.506 Uiso 0.50 1 calc PR . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.9287(15) . ?
Zn1 O2 1.9288(15) 3_565 ?
Zn1 O2 1.9288(15) 2_665 ?
Zn1 O1 1.934(2) . ?
Zn1 Zn2 3.1570(6) . ?
Zn1 Zn2 3.1573(6) 2_665 ?
Zn1 Zn2 3.1573(6) 3_565 ?
Zn2 O1 1.9384(9) . ?
Zn2 O3 1.9424(15) . ?
Zn2 O5 1.9431(15) 34 ?
Zn2 O4 1.9484(16) 36 ?
N1 C13 1.387(3) . ?
N1 C5 1.425(3) . ?
N1 C8 1.459(3) . ?
O1 Zn2 1.9385(9) 3_565 ?
O1 Zn2 1.9385(9) 2_665 ?
O2 C1 1.263(3) . ?
O3 C1 1.267(3) . ?
O4 C9 1.270(3) . ?
O4 Zn2 1.9484(15) 30_455 ?
O5 C9 1.276(3) . ?
O5 Zn2 1.9432(15) 28 ?
C1 C2 1.489(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.397(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.385(3) . ?
C5 C6 1.399(3) . ?
C6 C7 1.386(3) . ?
C9 C10 1.479(3) . ?
C10 C11 1.390(3) . ?
C10 C15 1.399(3) . ?
C11 C12 1.377(3) . ?
C12 C13 1.409(3) . ?
C13 C14 1.404(3) . ?
C14 C15 1.380(3) . ?
C16 C17 1.58(2) . ?
C17 C18 1.539(19) . ?
C18 C19 1.563(18) . ?
C19 C20 1.559(19) . ?
C20 C21 1.501(17) . ?
C22 C23 1.476(16) . ?
C23 C24 1.500(15) . ?
C24 C25 1.553(12) . ?
C25 C26 1.486(13) . ?
C26 C27 1.529(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O2 108.51(5) . 3_565 ?
O2 Zn1 O2 108.51(5) . 2_665 ?
O2 Zn1 O2 108.51(5) 3_565 2_665 ?
O2 Zn1 O1 110.42(5) . . ?
O2 Zn1 O1 110.42(5) 3_565 . ?
O2 Zn1 O1 110.42(5) 2_665 . ?
O2 Zn1 Zn2 75.71(5) . . ?
O2 Zn1 Zn2 116.74(5) 3_565 . ?
O2 Zn1 Zn2 130.50(5) 2_665 . ?
O1 Zn1 Zn2 35.437(9) . . ?
O2 Zn1 Zn2 116.74(5) . 2_665 ?
O2 Zn1 Zn2 130.50(5) 3_565 2_665 ?
O2 Zn1 Zn2 75.71(5) 2_665 2_665 ?
O1 Zn1 Zn2 35.435(9) . 2_665 ?
Zn2 Zn1 Zn2 60.280(14) . 2_665 ?
O2 Zn1 Zn2 130.50(5) . 3_565 ?
O2 Zn1 Zn2 75.71(5) 3_565 3_565 ?
O2 Zn1 Zn2 116.74(5) 2_665 3_565 ?
O1 Zn1 Zn2 35.435(9) . 3_565 ?
Zn2 Zn1 Zn2 60.281(15) . 3_565 ?
Zn2 Zn1 Zn2 60.278(14) 2_665 3_565 ?
O1 Zn2 O3 112.08(8) . . ?
O1 Zn2 O5 110.43(5) . 34 ?
O3 Zn2 O5 105.90(7) . 34 ?
O1 Zn2 O4 108.86(6) . 36 ?
O3 Zn2 O4 110.13(7) . 36 ?
O5 Zn2 O4 109.39(7) 34 36 ?
O1 Zn2 Zn1 35.35(7) . . ?
O3 Zn2 Zn1 77.02(5) . . ?
O5 Zn2 Zn1 118.02(5) 34 . ?
O4 Zn2 Zn1 127.96(5) 36 . ?
C13 N1 C5 119.65(18) . . ?
C13 N1 C8 120.75(19) . . ?
C5 N1 C8 117.89(19) . . ?
Zn1 O1 Zn2 109.21(7) . . ?
Zn1 O1 Zn2 109.22(7) . 3_565 ?
Zn2 O1 Zn2 109.73(7) . 3_565 ?
Zn1 O1 Zn2 109.22(7) . 2_665 ?
Zn2 O1 Zn2 109.73(7) . 2_665 ?
Zn2 O1 Zn2 109.73(7) 3_565 2_665 ?
C1 O2 Zn1 131.66(15) . . ?
C1 O3 Zn2 129.35(15) . . ?
C9 O4 Zn2 128.94(14) . 30_455 ?
C9 O5 Zn2 127.75(14) . 28 ?
O2 C1 O3 125.6(2) . . ?
O2 C1 C2 116.6(2) . . ?
O3 C1 C2 117.77(19) . . ?
C3 C2 C7 119.9(2) . . ?
C3 C2 C1 120.4(2) . . ?
C7 C2 C1 119.61(19) . . ?
C4 C3 C2 119.9(2) . . ?
C5 C4 C3 120.2(2) . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 N1 120.6(2) . . ?
C6 C5 N1 119.5(2) . . ?
C7 C6 C5 119.9(2) . . ?
C6 C7 C2 119.9(2) . . ?
O4 C9 O5 124.70(19) . . ?
O4 C9 C10 117.38(19) . . ?
O5 C9 C10 117.91(18) . . ?
C11 C10 C15 118.20(19) . . ?
C11 C10 C9 120.67(19) . . ?
C15 C10 C9 121.12(19) . . ?
C12 C11 C10 121.1(2) . . ?
C11 C12 C13 121.1(2) . . ?
N1 C13 C14 120.7(2) . . ?
N1 C13 C12 121.8(2) . . ?
C14 C13 C12 117.5(2) . . ?
C15 C14 C13 120.9(2) . . ?
C14 C15 C10 121.1(2) . . ?
C18 C17 C16 111(2) . . ?
C17 C18 C19 117(2) . . ?
C20 C19 C18 107.7(18) . . ?
C21 C20 C19 96(2) . . ?
C22 C23 C24 116.6(12) . . ?
C23 C24 C25 115.5(10) . . ?
C26 C25 C24 117.6(11) . . ?
C25 C26 C27 116.1(15) . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        31.50
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.139
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_chemical_compound_source        
'Zinc nitrate hexahydrate, bis(4-carboxyphenyl)-N-methylamine'
####################################################################### 
# 
# 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_zn4ocpma_meoh_r-3c_sqd
_database_code_depnum_ccdc_archive 'CCDC 1403845'
_audit_update_record             
;
2015-07-25 deposited with the CCDC.
2015-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Zn4OCPMA_MeOH
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H33 N3 O13 Zn4, 9 (C H4 O), 4 (H2 O)'
_chemical_formula_sum            'C54 H77 N3 O26 Zn4'
_chemical_formula_weight         1445.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 '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 0.0048 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0087 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3246 1.2279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   18.118(3)
_cell_length_b                   18.118(3)
_cell_length_c                   67.542(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     19202(5)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    110742
_cell_measurement_theta_min      2.423
_cell_measurement_theta_max      33.783

_exptl_crystal_description       'Length, width, and breadth roughly equal'
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9000
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7410
_exptl_absorpt_correction_T_max  0.8186
_exptl_absorpt_process_details   'HKL3000 Scalepack'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.64999
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53363
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -88
_diffrn_reflns_limit_l_max       88
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5205
_reflns_number_gt                3062
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    'Bruker SHELXTL-XS'
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_molecular_graphics    'MS modeling'
_computing_publication_material  WinGX

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5205
_refine_ls_number_parameters     237
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.1078
_refine_ls_wR_factor_ref         0.3361
_refine_ls_wR_factor_gt          0.3161
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.3333 0.6667 0.22008(2) 0.0705(5) Uani 1 3 d S . .
Zn2 Zn 0.36002(5) 0.58183(5) 0.257759(11) 0.0632(4) Uani 1 1 d . . .
N1 N 0.4465(4) 0.3332(4) 0.16571(11) 0.0803(18) Uani 1 1 d . . .
O1 O 0.3333 0.6667 0.24898(12) 0.0632(18) Uani 1 3 d S . .
O2 O 0.3828(5) 0.6008(5) 0.21056(10) 0.100(2) Uani 1 1 d . . .
O3 O 0.3973(4) 0.5342(4) 0.23669(7) 0.0737(13) Uani 1 1 d . . .
O4 O 0.1165(3) 0.1492(3) 0.11100(9) 0.0763(14) Uani 1 1 d . . .
O5 O 0.1792(3) 0.0724(3) 0.10369(7) 0.0672(12) Uani 1 1 d . . .
C1 C 0.3999(5) 0.5499(5) 0.21789(11) 0.0718(18) Uani 1 1 d . . .
C2 C 0.4207(5) 0.4981(5) 0.20486(10) 0.0680(17) Uani 1 1 d . . .
C3 C 0.4322(5) 0.4323(5) 0.21155(12) 0.0729(18) Uani 1 1 d . . .
H3 H 0.4327 0.4240 0.2254 0.087 Uiso 1 1 calc R . .
C4 C 0.4425(5) 0.3800(5) 0.19940(11) 0.0700(18) Uani 1 1 d . . .
H4 H 0.4508 0.3360 0.2046 0.084 Uiso 1 1 calc R . .
C5 C 0.4410(5) 0.3908(5) 0.17871(11) 0.0717(18) Uani 1 1 d . . .
C6 C 0.4329(6) 0.4582(6) 0.17231(12) 0.082(2) Uani 1 1 d . . .
H6 H 0.4353 0.4686 0.1585 0.099 Uiso 1 1 calc R . .
C7 C 0.4219(6) 0.5102(5) 0.18447(11) 0.077(2) Uani 1 1 d . . .
H7 H 0.4149 0.5550 0.1792 0.093 Uiso 1 1 calc R . .
C8 C 0.5128(6) 0.3131(7) 0.16831(14) 0.089(2) Uani 1 1 d . . .
H8A H 0.4881 0.2511 0.1683 0.134 Uiso 1 1 calc R . .
H8B H 0.5417 0.3365 0.1809 0.134 Uiso 1 1 calc R . .
H8C H 0.5539 0.3380 0.1574 0.134 Uiso 1 1 calc R . .
C9 C 0.1775(5) 0.1327(5) 0.11291(13) 0.0715(19) Uani 1 1 d . . .
C10 C 0.2478(5) 0.1865(5) 0.12569(11) 0.0684(17) Uani 1 1 d . . .
C11 C 0.2418(5) 0.2427(5) 0.13873(12) 0.0738(19) Uani 1 1 d . . .
H11 H 0.1925 0.2485 0.1387 0.089 Uiso 1 1 calc R . .
C12 C 0.3066(5) 0.2893(6) 0.15150(11) 0.077(2) Uani 1 1 d . . .
H12 H 0.3001 0.3265 0.1603 0.092 Uiso 1 1 calc R . .
C13 C 0.3813(5) 0.2866(5) 0.15256(11) 0.0754(19) Uani 1 1 d . . .
C14 C 0.3877(5) 0.2313(5) 0.13864(12) 0.0739(19) Uani 1 1 d . . .
H14 H 0.4392 0.2296 0.1378 0.089 Uiso 1 1 calc R . .
C15 C 0.3225(5) 0.1813(5) 0.12661(13) 0.079(2) Uani 1 1 d . . .
H15 H 0.3271 0.1411 0.1184 0.094 Uiso 1 1 calc R . .
O1W O 0.6667 0.3333 0.0413(3) 0.154(6) Uani 1 3 d S . .
O1M O 0.8451(10) 0.9788(9) 0.2122(3) 0.207(7) Uani 1 1 d . . .
H1M H 0.8761 0.9565 0.2125 0.310 Uiso 1 1 calc R . .
C1M C 0.7811(13) 0.9362(14) 0.1997(4) 0.194(9) Uani 1 1 d . . .
H1M1 H 0.7459 0.9631 0.1991 0.291 Uiso 1 1 calc R . .
H1M2 H 0.7464 0.8772 0.2042 0.291 Uiso 1 1 calc R . .
H1M3 H 0.8039 0.9368 0.1865 0.291 Uiso 1 1 calc R . .
O2M O 0.9288(13) 0.8171(13) 0.0618(3) 0.242(8) Uani 1 1 d DU . .
H2M H 0.9797 0.8285 0.0612 0.362 Uiso 1 1 calc R . .
C2M C 0.885(4) 0.7764(19) 0.0434(4) 0.41(3) Uani 1 1 d DU . .
H2M1 H 0.9159 0.8137 0.0322 0.618 Uiso 1 1 calc R . .
H2M2 H 0.8269 0.7661 0.0437 0.618 Uiso 1 1 calc R . .
H2M3 H 0.8842 0.7220 0.0419 0.618 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.927(6) 3_565 ?
Zn1 O2 1.927(6) 2_665 ?
Zn1 O2 1.927(6) . ?
Zn1 O1 1.951(8) . ?
Zn1 Zn2 3.1329(15) 2_665 ?
Zn1 Zn2 3.1329(15) 3_565 ?
Zn1 Zn2 3.1329(15) . ?
Zn2 O1 1.921(3) . ?
Zn2 O5 1.949(5) 34 ?
Zn2 O3 1.951(5) . ?
Zn2 O4 1.952(6) 36 ?
N1 C13 1.378(10) . ?
N1 C5 1.405(10) . ?
N1 C8 1.430(11) . ?
O1 Zn2 1.921(3) 3_565 ?
O1 Zn2 1.921(3) 2_665 ?
O2 C1 1.216(10) . ?
O3 C1 1.297(9) . ?
O4 C9 1.288(9) . ?
O4 Zn2 1.951(6) 30_455 ?
O5 C9 1.272(9) . ?
O5 Zn2 1.949(5) 28 ?
C1 C2 1.467(11) . ?
C2 C3 1.384(11) . ?
C2 C7 1.393(11) . ?
C3 C4 1.336(11) . ?
C4 C5 1.413(11) . ?
C5 C6 1.370(12) . ?
C6 C7 1.338(12) . ?
C9 C10 1.441(11) . ?
C10 C11 1.391(11) . ?
C10 C15 1.404(11) . ?
C11 C12 1.358(11) . ?
C12 C13 1.381(11) . ?
C13 C14 1.420(11) . ?
C14 C15 1.344(11) . ?
O1M C1M 1.33(2) . ?
O2M C2M 1.459(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O2 109.4(2) 3_565 2_665 ?
O2 Zn1 O2 109.4(2) 3_565 . ?
O2 Zn1 O2 109.4(2) 2_665 . ?
O2 Zn1 O1 109.5(2) 3_565 . ?
O2 Zn1 O1 109.5(2) 2_665 . ?
O2 Zn1 O1 109.5(2) . . ?
O2 Zn1 Zn2 129.8(2) 3_565 2_665 ?
O2 Zn1 Zn2 74.5(2) 2_665 2_665 ?
O2 Zn1 Zn2 116.1(2) . 2_665 ?
O1 Zn1 Zn2 35.68(2) . 2_665 ?
O2 Zn1 Zn2 74.5(2) 3_565 3_565 ?
O2 Zn1 Zn2 116.1(2) 2_665 3_565 ?
O2 Zn1 Zn2 129.8(2) . 3_565 ?
O1 Zn1 Zn2 35.68(2) . 3_565 ?
Zn2 Zn1 Zn2 60.69(4) 2_665 3_565 ?
O2 Zn1 Zn2 116.1(2) 3_565 . ?
O2 Zn1 Zn2 129.8(2) 2_665 . ?
O2 Zn1 Zn2 74.5(2) . . ?
O1 Zn1 Zn2 35.69(2) . . ?
Zn2 Zn1 Zn2 60.69(4) 2_665 . ?
Zn2 Zn1 Zn2 60.69(4) 3_565 . ?
O1 Zn2 O5 110.29(17) . 34 ?
O1 Zn2 O3 114.2(3) . . ?
O5 Zn2 O3 107.5(2) 34 . ?
O1 Zn2 O4 107.9(2) . 36 ?
O5 Zn2 O4 107.6(2) 34 36 ?
O3 Zn2 O4 109.1(2) . 36 ?
O1 Zn2 Zn1 36.3(2) . . ?
O5 Zn2 Zn1 118.98(15) 34 . ?
O3 Zn2 Zn1 78.29(16) . . ?
O4 Zn2 Zn1 128.17(16) 36 . ?
C13 N1 C5 120.1(6) . . ?
C13 N1 C8 119.6(7) . . ?
C5 N1 C8 119.5(7) . . ?
Zn2 O1 Zn2 110.9(2) 3_565 2_665 ?
Zn2 O1 Zn2 110.9(2) 3_565 . ?
Zn2 O1 Zn2 110.9(2) 2_665 . ?
Zn2 O1 Zn1 108.0(2) 3_565 . ?
Zn2 O1 Zn1 108.0(2) 2_665 . ?
Zn2 O1 Zn1 108.0(2) . . ?
C1 O2 Zn1 135.1(6) . . ?
C1 O3 Zn2 126.9(5) . . ?
C9 O4 Zn2 130.6(5) . 30_455 ?
C9 O5 Zn2 128.2(5) . 28 ?
O2 C1 O3 124.7(7) . . ?
O2 C1 C2 119.0(7) . . ?
O3 C1 C2 116.2(7) . . ?
C3 C2 C7 117.5(7) . . ?
C3 C2 C1 123.5(7) . . ?
C7 C2 C1 118.7(7) . . ?
C4 C3 C2 123.0(7) . . ?
C3 C4 C5 119.3(7) . . ?
C6 C5 N1 122.9(7) . . ?
C6 C5 C4 117.0(7) . . ?
N1 C5 C4 120.1(7) . . ?
C7 C6 C5 123.7(8) . . ?
C6 C7 C2 119.4(7) . . ?
O5 C9 O4 122.9(7) . . ?
O5 C9 C10 118.8(6) . . ?
O4 C9 C10 118.3(7) . . ?
C11 C10 C15 116.8(7) . . ?
C11 C10 C9 120.6(7) . . ?
C15 C10 C9 122.5(7) . . ?
C12 C11 C10 119.8(7) . . ?
C11 C12 C13 124.7(7) . . ?
N1 C13 C12 124.4(7) . . ?
N1 C13 C14 120.8(7) . . ?
C12 C13 C14 114.8(7) . . ?
C15 C14 C13 121.4(7) . . ?
C14 C15 C10 122.3(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1M H1M O1W 0.84 2.00 2.651(18) 134.2 34_665
O2M H2M O3 0.84 2.53 3.26(2) 145.3 28_665

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.216

# 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 0.000 0.000 0.000 27 8 ' '
2 -0.333 0.333 0.083 616 161 ' '
3 0.000 0.000 0.138 9 1 ' '
4 0.000 0.000 0.250 619 161 ' '
5 0.000 0.000 0.362 9 0 ' '
6 0.333 0.667 0.417 614 161 ' '
7 0.000 0.000 0.500 27 8 ' '
8 -0.333 0.333 0.583 617 161 ' '
9 0.000 0.000 0.638 9 1 ' '
10 0.000 1.000 0.750 618 160 ' '
11 0.000 0.000 0.862 9 0 ' '
12 0.333 0.667 0.917 614 161 ' '
13 0.333 0.667 0.167 27 8 ' '
14 0.333 0.667 0.667 27 8 ' '
15 0.333 0.667 0.029 9 1 ' '
16 0.333 0.667 0.304 9 1 ' '
17 0.333 0.667 0.529 9 1 ' '
18 0.333 0.667 0.804 9 1 ' '
19 0.667 0.333 0.333 26 8 ' '
20 0.667 0.333 0.833 27 8 ' '
21 0.667 0.333 0.196 10 1 ' '
22 0.667 0.333 0.471 9 1 ' '
23 0.667 0.333 0.696 10 1 ' '
24 0.667 0.333 0.971 9 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
 The contribution of some 1023 electrons were removed by the SQUEEZE process. In space group R-3c, this then implies that the some 1023/36 = 28.4 of the removed electrons would be associated with the asymmetric unit. As the formula unit (with Zn₄) is composed of 3 asymmetric units and the asymmetric unit alreay has 2 methanol (MeOH) molecules as well as 1/3 of a water oxygen (O1W), this then implies that 6 methanol molecules and on water molecule are associated with the Zn₄ formulation before the addition of what was removed by the SQUEEZE process. The 28.4 electrons removed from the asymmetric unit by SQUEEZE could correspond with one methanol and one water molecules (some 28 electrons total) so that now additional 3 methanol and 3 water molecules should be added to Zn₄ formulation. Therefore, the formulation appear as [Zn₄O(CPMA)₃] 9MeOH 4H₂O
;
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_chemical_compound_source        
'Zinc nitrate hexahydrate, bis(4-carboxyphenyl)-N-methylamine'
