 
data_ZnMOF
 
_audit_creation_method            SHELXL-2014
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C54 H54 N4 O15 Zn4' 
_chemical_formula_weight          1260.49

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'
 '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'
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            12
_space_group_name_H-M_alt         'C 2/m'
_space_group_name_Hall            '-C 2y'
 
_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'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x, -y, z'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z'
 
_cell_length_a                    22.3686(14)
_cell_length_b                    25.4298(15)
_cell_length_c                    17.1469(13)
_cell_angle_alpha                 90
_cell_angle_beta                  101.016(2)
_cell_angle_gamma                 90
_cell_volume                      9573.9(11)
_cell_formula_units_Z             4
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     3754 
_cell_measurement_theta_min       2.401      
_cell_measurement_theta_max       24.361  
 
_exptl_crystal_description        'cubic' 
_exptl_crystal_colour             colorless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     0.874          
_exptl_crystal_F_000              2584
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.300
_exptl_crystal_size_mid           0.300
_exptl_crystal_size_min           0.300
_exptl_absorpt_coefficient_mu     1.030
_shelx_estimated_absorpt_T_min    0.747
_shelx_estimated_absorpt_T_max    0.747
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6345  
_exptl_absorpt_correction_T_max   0.7457  
_exptl_absorpt_process_details    'SADABS'  
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?                       
_diffrn_measurement_device_type   'CCD area detector'  
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             60285
_diffrn_reflns_av_unetI/netI      0.1137
_diffrn_reflns_av_R_equivalents   0.1636
_diffrn_reflns_limit_h_min        -27
_diffrn_reflns_limit_h_max        26
_diffrn_reflns_limit_k_min        -31
_diffrn_reflns_limit_k_max        31
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          1.593
_diffrn_reflns_theta_max          26.005
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.991
_diffrn_measured_fraction_theta_full  0.993
_diffrn_reflns_Laue_measured_fraction_max    0.991
_diffrn_reflns_Laue_measured_fraction_full   0.993
_diffrn_reflns_point_group_measured_fraction_max   0.991
_diffrn_reflns_point_group_measured_fraction_full  0.993
_reflns_number_total              9564
_reflns_number_gt                 4158
_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        'Bruker SMART'
_computing_cell_refinement        'Bruker SMART'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'Bruker SHELXTL'
_computing_structure_refinement   'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'
 
_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)+(0.1359P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          9564
_refine_ls_number_parameters      472
_refine_ls_number_restraints      241
_refine_ls_R_factor_all           0.1737
_refine_ls_R_factor_gt            0.0827
_refine_ls_wR_factor_ref          0.2655
_refine_ls_wR_factor_gt           0.2083
_refine_ls_goodness_of_fit_ref    1.011
_refine_ls_restrained_S_all       1.008
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
# start Validation Reply Form
_vrf_PLAT220_ZnMOF
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.7 Ratio 
RESPONSE: The flexible -CH2NMe2 group on the organic linker is heavily 
disordered, so the terminal methyl C atoms have significantly larger 
Ueq values than those in the rigid aromatic structures.
;
_vrf_PLAT420_ZnMOF
;
PROBLEM: D-H Without Acceptor       O10      --H10C     .     Please Check 
RESPONSE: The stucture was refined after "squeezing" out the unlocated
 disordered solvent molecules. The acceptor of H10C could be the 
 solvent.
;
# end Validation Reply Form

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 0.16028(4) 0.06069(4) 0.32965(4) 0.0776(3) Uani 1 1 d . . . . .
Zn2 Zn 0.08679(4) 0.0000 0.18210(5) 0.0577(3) Uani 1 2 d S T P A .
Zn3 Zn 0.23438(5) 0.0000 0.21682(6) 0.0947(5) Uani 1 2 d S T P . .
O1 O 0.1593(2) 0.0000 0.2630(3) 0.0617(15) Uani 1 2 d S T P A .
O2 O 0.1655(3) 0.0443(2) 0.4414(3) 0.100(2) Uani 1 1 d . . . A -1
C1 C 0.1670(7) 0.000(3) 0.4751(7) 0.091(5) Uani 0.5 1 d . . P A -1
C2 C 0.1671(5) -0.0012(10) 0.5620(3) 0.090(5) Uani 0.5 1 d G . P A -1
C3 C 0.1826(6) 0.0438(8) 0.6073(9) 0.138(11) Uani 0.5 1 d G . P A -1
H3A H 0.1940 0.0742 0.5837 0.165 Uiso 0.5 1 calc R U P A -1
C4 C 0.1809(6) 0.0435(9) 0.6879(9) 0.122(10) Uani 0.5 1 d G . P A -1
H4A H 0.1912 0.0736 0.7183 0.147 Uiso 0.5 1 calc R U P A -1
C7 C 0.1637(5) -0.0019(11) 0.7232(3) 0.093(5) Uani 0.5 1 d G U P A -1
C6 C 0.1483(5) -0.0469(8) 0.6779(9) 0.086(6) Uani 0.5 1 d G . P A -1
H6A H 0.1368 -0.0773 0.7015 0.103 Uiso 0.5 1 calc R U P A -1
C5 C 0.1500(5) -0.0466(8) 0.5973(9) 0.077(5) Uani 0.5 1 d G . P A -1
H5A H 0.1397 -0.0767 0.5670 0.092 Uiso 0.5 1 calc R U P A -1
C8 C 0.1619(4) 0.0025(10) 0.8100(3) 0.103(6) Uani 0.5 1 d G . P A -1
C9 C 0.2116(4) 0.0171(7) 0.8677(5) 0.097(10) Uani 0.5 1 d DG . P . .
C10 C 0.2061(4) 0.0195(6) 0.9470(4) 0.107(10) Uani 0.5 1 d G . P A -1
H10A H 0.2394 0.0293 0.9856 0.128 Uiso 0.5 1 calc R U P A -1
C11 C 0.1509(4) 0.0074(12) 0.9686(3) 0.067(5) Uani 0.5 1 d G . P A -1
C12 C 0.1012(4) -0.0072(15) 0.9109(4) 0.077(7) Uani 0.5 1 d G . P A -1
H12A H 0.0643 -0.0153 0.9254 0.093 Uiso 0.5 1 calc R U P A -1
C13 C 0.1067(4) -0.0096(14) 0.8316(4) 0.087(9) Uani 0.5 1 d G . P A -1
H13A H 0.0734 -0.0194 0.7930 0.104 Uiso 0.5 1 calc R U P A -1
O3 O 0.0972(3) -0.001(2) 1.0728(3) 0.0746(18) Uani 0.5 1 d . . P A -1
O4 O 0.1954(4) 0.0165(3) 1.1021(4) 0.0746(18) Uani 0.5 1 d . . P A -1
C14 C 0.1461(6) 0.0093(9) 1.0546(6) 0.047(5) Uani 0.5 1 d . U P A -1
O5 O 0.0763(3) 0.0888(3) 0.3077(4) 0.113(2) Uani 1 1 d . . . . .
O6 O 0.0336(2) 0.0603(2) 0.1898(4) 0.1012(18) Uani 1 1 d . . . . .
C15 C 0.0367(4) 0.0894(3) 0.2477(6) 0.089(2) Uani 1 1 d D . . . .
C16 C -0.0118(12) 0.1271(11) 0.248(2) 0.108(4) Uani 0.5 1 d DG . P B 1
C17 C 0.0000(8) 0.1634(16) 0.309(2) 0.163(10) Uani 0.5 1 d G . P B 1
H17A H 0.0355 0.1609 0.3474 0.196 Uiso 0.5 1 calc R U P B 1
C18 C -0.0414(8) 0.2036(14) 0.314(2) 0.195(13) Uani 0.5 1 d G . P B 1
H18A H -0.0335 0.2279 0.3551 0.234 Uiso 0.5 1 calc R U P B 1
C19 C -0.0945(9) 0.2074(12) 0.257(2) 0.167(8) Uani 0.5 1 d DG . P B 1
C20 C -0.1062(9) 0.1711(12) 0.1952(17) 0.183(13) Uani 0.5 1 d G . P B 1
H20A H -0.1417 0.1737 0.1570 0.220 Uiso 0.5 1 calc R U P B 1
C21 C -0.0648(12) 0.1310(10) 0.1906(19) 0.126(9) Uani 0.5 1 d G . P B 1
H21A H -0.0727 0.1067 0.1494 0.152 Uiso 0.5 1 calc R U P B 1
C16' C -0.0122(11) 0.1338(12) 0.242(2) 0.108(4) Uani 0.5 1 d DG . P B 2
C17' C -0.0258(10) 0.1549(16) 0.3111(18) 0.163(10) Uani 0.5 1 d G . P B 2
H17B H -0.0028 0.1456 0.3602 0.196 Uiso 0.5 1 calc R U P B 2
C18' C -0.0740(8) 0.1901(14) 0.3071(16) 0.195(13) Uani 0.5 1 d G . P B 2
H18B H -0.0831 0.2042 0.3534 0.234 Uiso 0.5 1 calc R U P B 2
C19' C -0.1084(10) 0.2041(12) 0.2337(18) 0.167(8) Uani 0.5 1 d DG . P B 2
C20' C -0.0947(11) 0.1829(13) 0.1644(16) 0.183(13) Uani 0.5 1 d G . P B 2
H20B H -0.1178 0.1923 0.1153 0.220 Uiso 0.5 1 calc R U P B 2
C21' C -0.0466(11) 0.1478(10) 0.1685(19) 0.126(9) Uani 0.5 1 d G . P B 2
H21B H -0.0375 0.1337 0.1221 0.152 Uiso 0.5 1 calc R U P B 2
O7 O -0.2424(12) 0.4350(7) 0.2226(13) 0.148(7) Uani 0.5 1 d . . P B 1
O8 O -0.2764(13) 0.388(2) 0.320(3) 0.123(9) Uani 0.5 1 d . . P B 1
C22 C -0.1382(12) 0.2501(12) 0.2635(11) 0.154(8) Uani 0.5 1 d DG . P B 1
C23 C -0.1736(12) 0.2537(11) 0.3216(11) 0.152(8) Uani 0.5 1 d DG . P . .
C24 C -0.2101(11) 0.2977(15) 0.3246(19) 0.166(10) Uani 0.5 1 d G . P B 1
H24A H -0.2338 0.3001 0.3635 0.199 Uiso 0.5 1 calc R U P B 1
C25 C -0.211(2) 0.3379(13) 0.270(3) 0.163(12) Uani 0.5 1 d DG . P B 1
C26 C -0.176(2) 0.3343(15) 0.211(3) 0.210(13) Uani 0.5 1 d G . P B 1
H26A H -0.1762 0.3612 0.1746 0.251 Uiso 0.5 1 calc R U P B 1
C27 C -0.1391(17) 0.2903(18) 0.2084(19) 0.257(15) Uani 0.5 1 d G . P B 1
H27A H -0.1154 0.2879 0.1696 0.308 Uiso 0.5 1 calc R U P B 1
C28 C -0.2413(12) 0.3948(13) 0.272(2) 0.132(8) Uani 0.5 1 d D . P B 1
O7' O -0.2715(12) 0.4042(8) 0.2061(13) 0.148(7) Uani 0.5 1 d . . P B 2
O8' O -0.3007(13) 0.377(2) 0.319(3) 0.123(9) Uani 0.5 1 d . . P B 2
C22' C -0.1540(11) 0.2507(13) 0.2253(11) 0.154(8) Uani 0.5 1 d DG . P B 2
C23' C -0.1917(13) 0.2474(11) 0.2808(11) 0.152(8) Uani 0.5 1 d DG . P B 2
C24' C -0.2295(11) 0.2892(15) 0.2906(17) 0.166(10) Uani 0.5 1 d G . P B 2
H24B H -0.2548 0.2870 0.3277 0.199 Uiso 0.5 1 calc R U P B 2
C25' C -0.230(2) 0.3344(13) 0.245(3) 0.163(12) Uani 0.5 1 d DG . P B 2
C26' C -0.192(2) 0.3377(14) 0.189(3) 0.210(13) Uani 0.5 1 d G . P B 2
H26B H -0.1919 0.3679 0.1588 0.251 Uiso 0.5 1 calc R U P B 2
C27' C -0.1541(17) 0.2958(18) 0.180(2) 0.257(15) Uani 0.5 1 d G . P B 2
H27B H -0.1288 0.2980 0.1425 0.308 Uiso 0.5 1 calc R U P B 2
C28' C -0.2735(12) 0.3783(15) 0.253(2) 0.132(8) Uani 0.5 1 d D . P B 2
O10 O 0.3177(6) 0.0216(8) 0.1808(9) 0.178(14) Uani 0.5 1 d D . P A -1
H10B H 0.3453 0.0069 0.2167 0.268 Uiso 0.5 1 d DR U P A -1
H10C H 0.3125 0.0009 0.1330 0.268 Uiso 0.5 1 d DR U P A -1
O9 O 0.2769(6) 0.0253(7) 0.3424(7) 0.156(9) Uani 0.5 1 d D U P A .
C35 C 0.327(2) 0.038(3) 0.365(3) 0.238(13) Uani 0.313(11) 1 d D U P A -1
H35A H 0.3567 0.0201 0.3441 0.286 Uiso 0.313(11) 1 calc R U P A -1
N3 N 0.346(2) 0.0770(19) 0.420(3) 0.256(19) Uani 0.313(11) 1 d D U P A -1
C36 C 0.321(2) 0.072(2) 0.494(3) 0.238(13) Uani 0.313(11) 1 d D U P A -1
H36A H 0.3368 0.1005 0.5290 0.358 Uiso 0.313(11) 1 calc R U P A -1
H36B H 0.2778 0.0740 0.4807 0.358 Uiso 0.313(11) 1 calc R U P A -1
H36C H 0.3337 0.0392 0.5187 0.358 Uiso 0.313(11) 1 calc R U P A -1
C37 C 0.394(2) 0.116(2) 0.427(3) 0.238(13) Uani 0.313(11) 1 d D U P A -1
H37A H 0.3944 0.1367 0.4734 0.358 Uiso 0.313(11) 1 calc R U P A -1
H37B H 0.4330 0.0984 0.4311 0.358 Uiso 0.313(11) 1 calc R U P A -1
H37C H 0.3876 0.1380 0.3807 0.358 Uiso 0.313(11) 1 calc R U P A -1
C35' C 0.328(3) 0.052(5) 0.347(7) 0.238(13) Uani 0.187(11) 1 d D U P A -2
H35B H 0.3190 0.0839 0.3681 0.286 Uiso 0.187(11) 1 calc R U P A -2
N3' N 0.392(3) 0.060(3) 0.339(5) 0.256(19) Uani 0.187(11) 1 d D U P A -2
C36' C 0.416(3) 0.109(3) 0.379(5) 0.238(13) Uani 0.187(11) 1 d D U P A -2
H36D H 0.4578 0.1142 0.3735 0.358 Uiso 0.187(11) 1 calc R U P A -2
H36E H 0.3921 0.1384 0.3564 0.358 Uiso 0.187(11) 1 calc R U P A -2
H36F H 0.4147 0.1065 0.4348 0.358 Uiso 0.187(11) 1 calc R U P A -2
C37' C 0.426(4) 0.055(3) 0.271(5) 0.238(13) Uani 0.187(11) 1 d D U P A -2
H37D H 0.4130 0.0238 0.2415 0.358 Uiso 0.187(11) 1 calc R U P A -2
H37E H 0.4180 0.0852 0.2371 0.358 Uiso 0.187(11) 1 calc R U P A -2
H37F H 0.4691 0.0529 0.2920 0.358 Uiso 0.187(11) 1 calc R U P A -2
N1 N 0.325(2) 0.037(3) 0.902(4) 0.26(2) Uani 0.207(10) 1 d D U P A -1
C29 C 0.2789(14) 0.006(3) 0.854(2) 0.126(11) Uani 0.207(10) 1 d D U P A -1
H29A H 0.2882 -0.0311 0.8645 0.152 Uiso 0.207(10) 1 calc R U P A -1
H29B H 0.2801 0.0122 0.7983 0.152 Uiso 0.207(10) 1 calc R U P A -1
C30 C 0.306(4) 0.092(3) 0.907(7) 0.33(4) Uani 0.207(10) 1 d D U P A -1
H30A H 0.3376 0.1114 0.9402 0.490 Uiso 0.207(10) 1 calc R U P A -1
H30B H 0.2967 0.1070 0.8553 0.490 Uiso 0.207(10) 1 calc R U P A -1
H30C H 0.2697 0.0928 0.9306 0.490 Uiso 0.207(10) 1 calc R U P A -1
C31 C 0.382(2) 0.034(4) 0.871(5) 0.31(4) Uani 0.207(10) 1 d D U P A -1
H31A H 0.4121 0.0553 0.9042 0.472 Uiso 0.207(10) 1 calc R U P A -1
H31B H 0.3951 -0.0016 0.8722 0.472 Uiso 0.207(10) 1 calc R U P A -1
H31C H 0.3747 0.0473 0.8180 0.472 Uiso 0.207(10) 1 calc R U P A -1
N1' N 0.2808(19) 0.1064(19) 0.847(3) 0.26(2) Uani 0.293(10) 1 d D U P A -2
C29' C 0.2705(15) 0.0467(14) 0.848(2) 0.126(11) Uani 0.293(10) 1 d D U P A -2
H29C H 0.3051 0.0326 0.8846 0.152 Uiso 0.293(10) 1 calc R U P A -2
H29D H 0.2746 0.0344 0.7955 0.152 Uiso 0.293(10) 1 calc R U P A -2
C30' C 0.266(3) 0.128(2) 0.917(4) 0.33(4) Uani 0.293(10) 1 d D U P A -2
H30D H 0.2722 0.1658 0.9175 0.490 Uiso 0.293(10) 1 calc R U P A -2
H30E H 0.2241 0.1211 0.9188 0.490 Uiso 0.293(10) 1 calc R U P A -2
H30F H 0.2915 0.1131 0.9631 0.490 Uiso 0.293(10) 1 calc R U P A -2
C31' C 0.351(2) 0.107(2) 0.861(4) 0.31(4) Uani 0.293(10) 1 d D U P A -2
H31D H 0.3639 0.0926 0.8151 0.472 Uiso 0.293(10) 1 calc R U P A -2
H31E H 0.3649 0.1426 0.8688 0.472 Uiso 0.293(10) 1 calc R U P A -2
H31F H 0.3669 0.0864 0.9067 0.472 Uiso 0.293(10) 1 calc R U P A -2
N2 N -0.157(3) 0.205(3) 0.489(3) 0.41(2) Uani 0.369(15) 1 d D U P B 1
C32 C -0.176(4) 0.220(3) 0.400(3) 0.36(2) Uani 0.369(15) 1 d D U P B 1
H32A H -0.2194 0.2208 0.3974 0.436 Uiso 0.369(15) 1 calc R U P B 1
H32B H -0.1690 0.1854 0.3786 0.436 Uiso 0.369(15) 1 calc R U P B 1
C33 C -0.146(3) 0.252(2) 0.536(3) 0.282(13) Uani 0.369(15) 1 d D U P B 1
H33A H -0.1818 0.2728 0.5288 0.423 Uiso 0.369(15) 1 calc R U P B 1
H33B H -0.1341 0.2418 0.5909 0.423 Uiso 0.369(15) 1 calc R U P B 1
H33C H -0.1133 0.2711 0.5202 0.423 Uiso 0.369(15) 1 calc R U P B 1
C34 C -0.104(3) 0.172(2) 0.498(3) 0.282(13) Uani 0.369(15) 1 d D U P B 1
H34A H -0.1131 0.1414 0.4654 0.423 Uiso 0.369(15) 1 calc R U P B 1
H34B H -0.0712 0.1912 0.4818 0.423 Uiso 0.369(15) 1 calc R U P B 1
H34C H -0.0920 0.1619 0.5525 0.423 Uiso 0.369(15) 1 calc R U P B 1
C32A C -0.221(4) 0.198(3) 0.312(5) 0.36(2) Uani 0.299(9) 1 d D U P B 2
H32C H -0.2193 0.1729 0.2696 0.436 Uiso 0.299(9) 1 calc R U P B 2
H32D H -0.1893 0.1870 0.3551 0.436 Uiso 0.299(9) 1 calc R U P B 2
N2A N -0.273(3) 0.180(3) 0.338(4) 0.41(2) Uani 0.299(9) 1 d D U P B 2
C34A C -0.273(3) 0.191(3) 0.421(3) 0.282(13) Uani 0.299(9) 1 d D U P B 2
H34D H -0.3095 0.1775 0.4344 0.423 Uiso 0.299(9) 1 calc R U P B 2
H34E H -0.2383 0.1734 0.4527 0.423 Uiso 0.299(9) 1 calc R U P B 2
H34F H -0.2698 0.2278 0.4303 0.423 Uiso 0.299(9) 1 calc R U P B 2
C33A C -0.303(3) 0.134(2) 0.309(3) 0.282(13) Uani 0.299(9) 1 d D U P B 2
H33D H -0.3374 0.1286 0.3347 0.423 Uiso 0.299(9) 1 calc R U P B 2
H33E H -0.3169 0.1369 0.2531 0.423 Uiso 0.299(9) 1 calc R U P B 2
H33F H -0.2756 0.1048 0.3208 0.423 Uiso 0.299(9) 1 calc R U P B 2
C32B C -0.186(6) 0.213(4) 0.384(4) 0.36(2) Uani 0.332(15) 1 d D U P B 3
H32E H -0.1733 0.1787 0.3688 0.436 Uiso 0.332(15) 1 calc R U P B 3
H32F H -0.2291 0.2118 0.3832 0.436 Uiso 0.332(15) 1 calc R U P B 3
C34B C -0.092(3) 0.241(3) 0.516(4) 0.282(13) Uani 0.332(15) 1 d D U P B 3
H34G H -0.0751 0.2657 0.4842 0.423 Uiso 0.332(15) 1 calc R U P B 3
H34H H -0.0962 0.2562 0.5652 0.423 Uiso 0.332(15) 1 calc R U P B 3
H34I H -0.0656 0.2105 0.5254 0.423 Uiso 0.332(15) 1 calc R U P B 3
N2B N -0.153(3) 0.224(3) 0.472(4) 0.41(2) Uani 0.332(15) 1 d D U P B 3
C33B C -0.177(3) 0.186(3) 0.521(4) 0.282(13) Uani 0.332(15) 1 d D U P B 3
H33G H -0.2161 0.1744 0.4938 0.423 Uiso 0.332(15) 1 calc R U P B 3
H33H H -0.1497 0.1562 0.5307 0.423 Uiso 0.332(15) 1 calc R U P B 3
H33I H -0.1803 0.2019 0.5705 0.423 Uiso 0.332(15) 1 calc R U P B 3
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Zn1 O8' 1.83(5) 8 ?
Zn1 O1 1.918(3) . ?
Zn1 O2 1.942(5) . ?
Zn1 O8 1.96(4) 8 ?
Zn1 O5 1.978(7) . ?
Zn1 Zn1 3.0864(18) 6 ?
Zn1 Zn2 3.1458(12) . ?
Zn2 O1 1.923(6) . ?
Zn2 O6 1.960(5) . ?
Zn2 O6 1.960(5) 6 ?
Zn2 Zn1 3.1458(12) 6 ?
Zn3 O7 1.730(19) 8 ?
Zn3 O7 1.730(19) 3_545 ?
Zn3 O1 1.988(5) . ?
Zn3 O10 2.144(13) . ?
Zn3 O9 2.274(13) . ?
Zn3 O9 2.274(13) 6 ?
Zn3 O7' 2.44(2) 3_545 ?
Zn3 O7' 2.44(2) 8 ?
O1 Zn1 1.918(3) 6 ?
O2 C1 1.26(6) . ?
C1 C2 1.490(11) . ?
C2 C3 1.3900 . ?
C2 C5 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9300 . ?
C4 C7 1.3900 . ?
C4 H4A 0.9300 . ?
C7 C6 1.3900 . ?
C7 C8 1.500(8) . ?
C6 C5 1.3900 . ?
C6 H6A 0.9300 . ?
C5 H5A 0.9300 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C9 0.87(4) 6 ?
C9 C10 1.3900 . ?
C9 C29 1.59(3) . ?
C9 C29' 1.61(3) . ?
C10 C11 1.3900 . ?
C10 H10A 0.9300 . ?
C11 C12 1.3900 . ?
C11 C14 1.500(11) . ?
C12 C13 1.3900 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
O3 C14 1.221(16) . ?
O4 C14 1.253(13) . ?
O5 C15 1.223(10) . ?
O6 C15 1.229(9) . ?
C15 C16 1.449(18) . ?
C15 C16' 1.564(19) . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17A 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18A 0.9300 . ?
C19 C20 1.3900 . ?
C19 C22 1.48(2) . ?
C20 C21 1.3900 . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C16' C17' 1.3900 . ?
C16' C21' 1.3900 . ?
C17' C18' 1.3900 . ?
C17' H17B 0.9300 . ?
C18' C19' 1.3900 . ?
C18' H18B 0.9300 . ?
C19' C20' 1.3900 . ?
C19' C22' 1.55(2) . ?
C20' C21' 1.3900 . ?
C20' H20B 0.9300 . ?
C21' H21B 0.9300 . ?
O7 C28 1.32(5) . ?
O7 Zn3 1.730(19) 3_455 ?
O8 C28 1.25(6) . ?
O8 Zn1 1.96(4) 8_455 ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 C32B 1.55(4) . ?
C23 C32 1.61(4) . ?
C24 C25 1.3900 . ?
C24 H24A 0.9300 . ?
C25 C26 1.3900 . ?
C25 C28 1.60(3) . ?
C26 C27 1.3900 . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
O7' C28' 1.05(5) . ?
O7' Zn3 2.44(2) 3_455 ?
O8' C28' 1.37(7) . ?
O8' Zn1 1.83(5) 8_455 ?
C22' C23' 1.3900 . ?
C22' C27' 1.3900 . ?
C23' C24' 1.3900 . ?
C23' C32A 1.56(3) . ?
C24' C25' 1.3900 . ?
C24' H24B 0.9300 . ?
C25' C26' 1.3900 . ?
C25' C28' 1.51(3) . ?
C26' C27' 1.3900 . ?
C26' H26B 0.9300 . ?
C27' H27B 0.9300 . ?
O10 H10B 0.8689 . ?
O10 H10C 0.9628 . ?
O9 C35 1.16(3) . ?
O9 O9 1.29(3) 6 ?
O9 C35' 1.33(4) . ?
C35 N3 1.38(3) . ?
C35 H35A 0.9300 . ?
N3 C37 1.44(3) . ?
N3 C36 1.49(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C35' N3' 1.48(4) . ?
C35' H35B 0.9300 . ?
N3' C36' 1.47(4) . ?
N3' C37' 1.50(4) . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 0.9600 . ?
C37' H37D 0.9600 . ?
C37' H37E 0.9600 . ?
C37' H37F 0.9600 . ?
N1 C29 1.43(4) . ?
N1 C31 1.46(4) . ?
N1 C30 1.47(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
N1' C30' 1.43(4) . ?
N1' C29' 1.53(4) . ?
N1' C31' 1.53(4) . ?
C29' H29C 0.9700 . ?
C29' H29D 0.9700 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
N2 C33 1.42(4) . ?
N2 C34 1.45(4) . ?
N2 C32 1.54(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C32A N2A 1.40(4) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
N2A C33A 1.40(4) . ?
N2A C34A 1.43(4) . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C32B N2B 1.57(4) . ?
C32B H32E 0.9700 . ?
C32B H32F 0.9700 . ?
C34B N2B 1.48(4) . ?
C34B H34G 0.9600 . ?
C34B H34H 0.9600 . ?
C34B H34I 0.9600 . ?
N2B C33B 1.44(4) . ?
C33B H33G 0.9600 . ?
C33B H33H 0.9600 . ?
C33B H33I 0.9600 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O8' Zn1 O1 125.7(15) 8 . ?
O1 Zn1 O2 114.0(2) . . ?
O1 Zn1 O8 114.3(15) . 8 ?
O2 Zn1 O8 108.7(17) . 8 ?
O8' Zn1 O5 97.0(12) 8 . ?
O1 Zn1 O5 106.0(2) . . ?
O2 Zn1 O5 98.1(3) . . ?
O8 Zn1 O5 114.7(14) 8 . ?
O8' Zn1 Zn1 149.6(11) 8 6 ?
O1 Zn1 Zn1 36.42(12) . 6 ?
O2 Zn1 Zn1 77.64(18) . 6 ?
O8 Zn1 Zn1 131.9(13) 8 6 ?
O5 Zn1 Zn1 111.2(2) . 6 ?
O8' Zn1 Zn2 121.7(18) 8 . ?
O1 Zn1 Zn2 35.06(16) . . ?
O2 Zn1 Zn2 127.76(19) . . ?
O8 Zn1 Zn2 122.2(17) 8 . ?
O5 Zn1 Zn2 72.13(18) . . ?
Zn1 Zn1 Zn2 60.622(19) 6 . ?
O1 Zn2 O6 113.00(18) . . ?
O1 Zn2 O6 113.00(18) . 6 ?
O6 Zn2 O6 102.9(3) . 6 ?
O1 Zn2 Zn1 34.96(8) . 6 ?
O6 Zn2 Zn1 124.07(18) . 6 ?
O6 Zn2 Zn1 78.04(17) 6 6 ?
O1 Zn2 Zn1 34.96(8) . . ?
O6 Zn2 Zn1 78.04(17) . . ?
O6 Zn2 Zn1 124.07(18) 6 . ?
Zn1 Zn2 Zn1 58.76(4) 6 . ?
O7 Zn3 O7 145.7(17) 8 3_545 ?
O7 Zn3 O1 104.2(8) 8 . ?
O7 Zn3 O1 104.2(8) 3_545 . ?
O7 Zn3 O10 60.2(10) 8 . ?
O7 Zn3 O10 89.6(10) 3_545 . ?
O1 Zn3 O10 164.0(5) . . ?
O7 Zn3 O9 67.0(8) 8 . ?
O7 Zn3 O9 98.6(9) 3_545 . ?
O1 Zn3 O9 81.7(4) . . ?
O10 Zn3 O9 88.3(5) . . ?
O7 Zn3 O9 98.6(9) 8 6 ?
O7 Zn3 O9 67.0(8) 3_545 6 ?
O1 Zn3 O9 81.7(4) . 6 ?
O10 Zn3 O9 96.6(5) . 6 ?
O9 Zn3 O9 32.9(8) . 6 ?
O1 Zn3 O7' 89.6(6) . 3_545 ?
O9 Zn3 O7' 111.1(7) . 3_545 ?
O9 Zn3 O7' 78.3(7) 6 3_545 ?
O1 Zn3 O7' 89.6(6) . 8 ?
O9 Zn3 O7' 78.3(7) . 8 ?
O9 Zn3 O7' 111.1(7) 6 8 ?
O7' Zn3 O7' 170.4(12) 3_545 8 ?
Zn1 O1 Zn1 107.2(2) 6 . ?
Zn1 O1 Zn2 109.98(19) 6 . ?
Zn1 O1 Zn2 109.98(19) . . ?
Zn1 O1 Zn3 108.85(19) 6 . ?
Zn1 O1 Zn3 108.85(19) . . ?
Zn2 O1 Zn3 111.9(2) . . ?
C1 O2 Zn1 129.4(19) . . ?
O2 C1 C2 119(5) . . ?
C3 C2 C5 120.0 . . ?
C3 C2 C1 119(3) . . ?
C5 C2 C1 121(3) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C7 C4 C3 120.0 . . ?
C7 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C7 C6 120.0 . . ?
C4 C7 C8 115.6(19) . . ?
C6 C7 C8 124.4(19) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C5 C2 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C2 C5 H5A 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C7 123.8(7) . . ?
C13 C8 C7 116.2(7) . . ?
C9 C9 C8 74.5 6 . ?
C9 C9 C10 92.5 6 . ?
C8 C9 C10 120.0 . . ?
C9 C9 C29 80(3) 6 . ?
C8 C9 C29 119.7(18) . . ?
C10 C9 C29 114.6(16) . . ?
C9 C9 C29' 118(2) 6 . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 C14 119.3(8) . . ?
C12 C11 C14 120.7(8) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C8 C13 H13A 120.0 . . ?
O3 C14 O4 125.7(9) . . ?
O3 C14 C11 118.8(11) . . ?
O4 C14 C11 115.1(10) . . ?
C15 O5 Zn1 132.2(5) . . ?
C15 O6 Zn2 125.7(6) . . ?
O5 C15 O6 126.4(8) . . ?
O5 C15 C16 115.4(18) . . ?
O6 C15 C16 118.1(18) . . ?
O5 C15 C16' 116.6(16) . . ?
O6 C15 C16' 116.9(16) . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C15 114(2) . . ?
C21 C16 C15 126(2) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C22 119.0(19) . . ?
C20 C19 C22 121.0(19) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C16 C21 H21A 120.0 . . ?
C17' C16' C21' 120.0 . . ?
C17' C16' C15 119(2) . . ?
C21' C16' C15 120(2) . . ?
C16' C17' C18' 120.0 . . ?
C16' C17' H17B 120.0 . . ?
C18' C17' H17B 120.0 . . ?
C19' C18' C17' 120.0 . . ?
C19' C18' H18B 120.0 . . ?
C17' C18' H18B 120.0 . . ?
C18' C19' C20' 120.0 . . ?
C18' C19' C22' 121.4(19) . . ?
C20' C19' C22' 117.6(19) . . ?
C19' C20' C21' 120.0 . . ?
C19' C20' H20B 120.0 . . ?
C21' C20' H20B 120.0 . . ?
C20' C21' C16' 120.0 . . ?
C20' C21' H21B 120.0 . . ?
C16' C21' H21B 120.0 . . ?
C28 O7 Zn3 137.9(19) . 3_455 ?
C28 O8 Zn1 121(4) . 8_455 ?
C23 C22 C27 120.0 . . ?
C23 C22 C19 126(3) . . ?
C27 C22 C19 114(3) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 C32 107(4) . . ?
C22 C23 C32 133(4) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 C28 127(4) . . ?
C26 C25 C28 112(4) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
O8 C28 O7 126(3) . . ?
O8 C28 C25 102(4) . . ?
O7 C28 C25 130(3) . . ?
C28' O7' Zn3 125(2) . 3_455 ?
C28' O8' Zn1 111(4) . 8_455 ?
C23' C22' C27' 120.0 . . ?
C23' C22' C19' 111(2) . . ?
C27' C22' C19' 128(2) . . ?
C22' C23' C24' 120.0 . . ?
C22' C23' C32A 129(3) . . ?
C24' C23' C32A 106(4) . . ?
C25' C24' C23' 120.0 . . ?
C25' C24' H24B 120.0 . . ?
C23' C24' H24B 120.0 . . ?
C26' C25' C24' 120.0 . . ?
C26' C25' C28' 121(4) . . ?
C24' C25' C28' 119(4) . . ?
C25' C26' C27' 120.0 . . ?
C25' C26' H26B 120.0 . . ?
C27' C26' H26B 120.0 . . ?
C26' C27' C22' 120.0 . . ?
C26' C27' H27B 120.0 . . ?
C22' C27' H27B 120.0 . . ?
O7' C28' O8' 137(4) . . ?
O7' C28' C25' 105(3) . . ?
O8' C28' C25' 117(4) . . ?
Zn3 O10 H10B 103.0 . . ?
Zn3 O10 H10C 97.7 . . ?
H10B O10 H10C 108.7 . . ?
C35 O9 O9 106(4) . 6 ?
O9 O9 C35' 121(6) 6 . ?
C35 O9 Zn3 127(3) . . ?
O9 O9 Zn3 73.6(4) 6 . ?
C35' O9 Zn3 114(5) . . ?
O9 C35 N3 126(5) . . ?
O9 C35 H35A 117.0 . . ?
N3 C35 H35A 117.0 . . ?
C35 N3 C37 133(5) . . ?
C35 N3 C36 114(3) . . ?
C37 N3 C36 112(3) . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O9 C35' N3' 156(9) . . ?
O9 C35' H35B 102.1 . . ?
N3' C35' H35B 102.1 . . ?
C36' N3' C35' 110(4) . . ?
C36' N3' C37' 105(3) . . ?
C35' N3' C37' 135(8) . . ?
N3' C36' H36D 109.5 . . ?
N3' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
N3' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
N3' C37' H37D 109.5 . . ?
N3' C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
N3' C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C29 N1 C31 110(4) . . ?
C29 N1 C30 112(4) . . ?
C31 N1 C30 111(4) . . ?
N1 C29 C9 114(4) . . ?
N1 C29 H29A 108.7 . . ?
C9 C29 H29A 108.7 . . ?
N1 C29 H29B 108.7 . . ?
C9 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30' N1' C29' 109(3) . . ?
C30' N1' C31' 105(3) . . ?
C29' N1' C31' 99(3) . . ?
N1' C29' C9 127(3) . . ?
N1' C29' H29C 105.7 . . ?
C9 C29' H29C 105.7 . . ?
N1' C29' H29D 105.7 . . ?
C9 C29' H29D 105.7 . . ?
H29C C29' H29D 106.1 . . ?
N1' C30' H30D 109.5 . . ?
N1' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
N1' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
N1' C31' H31D 109.5 . . ?
N1' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
N1' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C33 N2 C34 111(4) . . ?
C33 N2 C32 111(4) . . ?
C34 N2 C32 108(4) . . ?
N2 C32 C23 155(5) . . ?
N2 C32 H32A 97.6 . . ?
C23 C32 H32A 97.6 . . ?
N2 C32 H32B 97.6 . . ?
C23 C32 H32B 97.6 . . ?
H32A C32 H32B 103.6 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2A C32A C23' 143(8) . . ?
N2A C32A H32C 101.1 . . ?
C23' C32A H32C 101.1 . . ?
N2A C32A H32D 101.1 . . ?
C23' C32A H32D 101.1 . . ?
H32C C32A H32D 104.5 . . ?
C32A N2A C33A 122(4) . . ?
C32A N2A C34A 115(4) . . ?
C33A N2A C34A 114(4) . . ?
N2A C34A H34D 109.5 . . ?
N2A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
N2A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
N2A C33A H33D 109.5 . . ?
N2A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
N2A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C23 C32B N2B 116(5) . . ?
C23 C32B H32E 108.3 . . ?
N2B C32B H32E 108.3 . . ?
C23 C32B H32F 108.3 . . ?
N2B C32B H32F 108.3 . . ?
H32E C32B H32F 107.4 . . ?
N2B C34B H34G 109.5 . . ?
N2B C34B H34H 109.5 . . ?
H34G C34B H34H 109.5 . . ?
N2B C34B H34I 109.5 . . ?
H34G C34B H34I 109.5 . . ?
H34H C34B H34I 109.5 . . ?
C33B N2B C34B 108(4) . . ?
C33B N2B C32B 106(5) . . ?
C34B N2B C32B 139(8) . . ?
N2B C33B H33G 109.5 . . ?
N2B C33B H33H 109.5 . . ?
H33G C33B H33H 109.5 . . ?
N2B C33B H33I 109.5 . . ?
H33G C33B H33I 109.5 . . ?
H33H C33B H33I 109.5 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
Zn1 O2 C1 C2 -176.1(7) . . . . ?
O2 C1 C2 C3 -17.8(16) . . . . ?
O2 C1 C2 C5 160.0(17) . . . . ?
C5 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 177.8(12) . . . . ?
C2 C3 C4 C7 0.0 . . . . ?
C3 C4 C7 C6 0.0 . . . . ?
C3 C4 C7 C8 -178.5(10) . . . . ?
C4 C7 C6 C5 0.0 . . . . ?
C8 C7 C6 C5 178.3(12) . . . . ?
C7 C6 C5 C2 0.0 . . . . ?
C3 C2 C5 C6 0.0 . . . . ?
C1 C2 C5 C6 -177.8(13) . . . . ?
C4 C7 C8 C9 -58(2) . . . . ?
C6 C7 C8 C9 123.9(15) . . . . ?
C4 C7 C8 C13 123.1(13) . . . . ?
C6 C7 C8 C13 -55.2(18) . . . . ?
C13 C8 C9 C9 83.9 . . . 6 ?
C7 C8 C9 C9 -95(2) . . . 6 ?
C13 C8 C9 C10 0.0 . . . . ?
C7 C8 C9 C10 -179(2) . . . . ?
C13 C8 C9 C29 152(3) . . . . ?
C7 C8 C9 C29 -27(4) . . . . ?
C13 C8 C9 C29' -163(2) . . . . ?
C7 C8 C9 C29' 18(3) . . . . ?
C9 C9 C10 C11 -73.6 6 . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C29 C9 C10 C11 -153(3) . . . . ?
C29' C9 C10 C11 164(2) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C14 179(2) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C14 C11 C12 C13 -179(2) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C7 C8 C13 C12 179(2) . . . . ?
C10 C11 C14 O3 179(4) . . . . ?
C12 C11 C14 O3 -2(4) . . . . ?
C10 C11 C14 O4 -8(3) . . . . ?
C12 C11 C14 O4 171.4(15) . . . . ?
Zn1 O5 C15 O6 20.5(14) . . . . ?
Zn1 O5 C15 C16 -161.8(14) . . . . ?
Zn1 O5 C15 C16' -155.1(14) . . . . ?
Zn2 O6 C15 O5 6.7(13) . . . . ?
Zn2 O6 C15 C16 -170.9(15) . . . . ?
Zn2 O6 C15 C16' -177.6(13) . . . . ?
O5 C15 C16 C17 11.4(18) . . . . ?
O6 C15 C16 C17 -170.7(13) . . . . ?
C16' C15 C16 C17 -91(27) . . . . ?
O5 C15 C16 C21 -172.2(17) . . . . ?
O6 C15 C16 C21 6(3) . . . . ?
C16' C15 C16 C21 86(28) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C18 177(3) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C22 179(3) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C22 C19 C20 C21 -179(3) . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C15 C16 C21 C20 -176(3) . . . . ?
O5 C15 C16' C17' -27.3(17) . . . . ?
O6 C15 C16' C17' 156.6(11) . . . . ?
C16 C15 C16' C17' 53(27) . . . . ?
O5 C15 C16' C21' 160.1(17) . . . . ?
O6 C15 C16' C21' -16(3) . . . . ?
C16 C15 C16' C21' -119(29) . . . . ?
C21' C16' C17' C18' 0.0 . . . . ?
C15 C16' C17' C18' -173(3) . . . . ?
C16' C17' C18' C19' 0.0 . . . . ?
C17' C18' C19' C20' 0.0 . . . . ?
C17' C18' C19' C22' -168(3) . . . . ?
C18' C19' C20' C21' 0.0 . . . . ?
C22' C19' C20' C21' 169(3) . . . . ?
C19' C20' C21' C16' 0.0 . . . . ?
C17' C16' C21' C20' 0.0 . . . . ?
C15 C16' C21' C20' 173(3) . . . . ?
C18 C19 C22 C23 -69(3) . . . . ?
C20 C19 C22 C23 110(3) . . . . ?
C18 C19 C22 C27 107(2) . . . . ?
C20 C19 C22 C27 -74(3) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C19 C22 C23 C24 176(3) . . . . ?
C27 C22 C23 C32B 174(5) . . . . ?
C19 C22 C23 C32B -11(5) . . . . ?
C27 C22 C23 C32 -169(4) . . . . ?
C19 C22 C23 C32 6(5) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C32B C23 C24 C25 -175(4) . . . . ?
C32 C23 C24 C25 172(3) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 C28 -169(4) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C28 C25 C26 C27 171(3) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C19 C22 C27 C26 -176(2) . . . . ?
Zn1 O8 C28 O7 -1(7) 8_455 . . . ?
Zn1 O8 C28 C25 -166(3) 8_455 . . . ?
Zn3 O7 C28 O8 26(6) 3_455 . . . ?
Zn3 O7 C28 C25 -173(3) 3_455 . . . ?
C24 C25 C28 O8 -18(5) . . . . ?
C26 C25 C28 O8 172(3) . . . . ?
C24 C25 C28 O7 178(3) . . . . ?
C26 C25 C28 O7 8(4) . . . . ?
C18' C19' C22' C23' -49(3) . . . . ?
C20' C19' C22' C23' 142.5(16) . . . . ?
C18' C19' C22' C27' 121(2) . . . . ?
C20' C19' C22' C27' -48(3) . . . . ?
C27' C22' C23' C24' 0.0 . . . . ?
C19' C22' C23' C24' 171(2) . . . . ?
C27' C22' C23' C32A 151(5) . . . . ?
C19' C22' C23' C32A -38(5) . . . . ?
C22' C23' C24' C25' 0.0 . . . . ?
C32A C23' C24' C25' -157(4) . . . . ?
C23' C24' C25' C26' 0.0 . . . . ?
C23' C24' C25' C28' 177(3) . . . . ?
C24' C25' C26' C27' 0.0 . . . . ?
C28' C25' C26' C27' -177(4) . . . . ?
C25' C26' C27' C22' 0.0 . . . . ?
C23' C22' C27' C26' 0.0 . . . . ?
C19' C22' C27' C26' -169(3) . . . . ?
Zn3 O7' C28' O8' 39(6) 3_455 . . . ?
Zn3 O7' C28' C25' -136(3) 3_455 . . . ?
Zn1 O8' C28' O7' -5(6) 8_455 . . . ?
Zn1 O8' C28' C25' 169(3) 8_455 . . . ?
C26' C25' C28' O7' 8(4) . . . . ?
C24' C25' C28' O7' -169(3) . . . . ?
C26' C25' C28' O8' -168(3) . . . . ?
C24' C25' C28' O8' 15(5) . . . . ?
O9 O9 C35 N3 -136(6) 6 . . . ?
C35' O9 C35 N3 86(20) . . . . ?
Zn3 O9 C35 N3 143(5) . . . . ?
O9 C35 N3 C37 -143(7) . . . . ?
O9 C35 N3 C36 51(10) . . . . ?
C35 O9 C35' N3' 72(32) . . . . ?
O9 O9 C35' N3' 24(30) 6 . . . ?
Zn3 O9 C35' N3' -60(29) . . . . ?
O9 C35' N3' C36' -169(24) . . . . ?
O9 C35' N3' C37' 54(33) . . . . ?
C31 N1 C29 C9 -165(5) . . . . ?
C30 N1 C29 C9 -42(7) . . . . ?
C9 C9 C29 N1 -134(4) 6 . . . ?
C8 C9 C29 N1 160(3) . . . . ?
C10 C9 C29 N1 -46(5) . . . . ?
C29' C9 C29 N1 53(5) . . . . ?
C30' N1' C29' C9 47(5) . . . . ?
C31' N1' C29' C9 157(4) . . . . ?
C9 C9 C29' N1' -178(3) 6 . . . ?
C8 C9 C29' N1' 93(4) . . . . ?
C10 C9 C29' N1' -71(4) . . . . ?
C29 C9 C29' N1' -170(6) . . . . ?
C33 N2 C32 C23 36(17) . . . . ?
C34 N2 C32 C23 -86(15) . . . . ?
C24 C23 C32 N2 -81(16) . . . . ?
C22 C23 C32 N2 89(16) . . . . ?
C32B C23 C32 N2 176(52) . . . . ?
C22' C23' C32A N2A -146(7) . . . . ?
C24' C23' C32A N2A 8(10) . . . . ?
C23' C32A N2A C33A 133(9) . . . . ?
C23' C32A N2A C34A -83(13) . . . . ?
C24 C23 C32B N2B -80(10) . . . . ?
C22 C23 C32B N2B 106(9) . . . . ?
C32 C23 C32B N2B 1(31) . . . . ?
C23 C32B N2B C33B 172(8) . . . . ?
C23 C32B N2B C34B -43(17) . . . . ?
 
_refine_diff_density_max    0.802
_refine_diff_density_min   -0.417
_refine_diff_density_rms    0.096

_shelxl_version_number 2014-3



# SQUEEZE RESULTS (Version =  91117)
# 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 -0.034  0.309 -0.001      3061       726 ' '
   2  0.000  0.000  0.500       124        18 ' '
   3  0.500  0.500  0.500       124        18 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
  _platon_missing_refln_index_h
  _platon_missing_refln_index_k
  _platon_missing_refln_index_l
  _platon_missing_refln_theta
    2    0    0     1.855
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details
;
TITL 1 in P-1                    New: C2/m
CELL   22.3686   25.4298   17.1469     90.00    101.02     90.00
SPGR C2/m
# Solvent Accessible Volume =      3304
# Electrons Found in S.A.V. =       761
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.500 0.500 0.500 !       2.78 eA-3
C102 0.507 0.503 0.437 !       2.14 eA-3
C103 0.486 0.392 0.492 !       1.54 eA-3
C104 0.500 0.383 0.002 !       1.38 eA-3
C105 0.500 0.422 0.499 !       1.34 eA-3
C106 0.014 0.065 0.468 !       1.18 eA-3
C107 0.470 0.163 0.061 !       1.14 eA-3
Q108 0.022 0.503 0.734 !       1.14 eA-3
C109 0.431 0.144 0.090 !       1.14 eA-3
C110 0.515 0.172 0.222 !       1.11 eA-3
Q111 0.061 0.503 0.750 !       1.10 eA-3
C112 0.929 0.371 0.030 !       1.10 eA-3
Q113 0.654 0.063 0.939 !       1.09 eA-3
C114 0.070 0.498 0.859 !       1.07 eA-3
C115 0.187 0.178 0.050 !       1.06 eA-3
C116 0.405 0.268 0.756 !       1.04 eA-3
Q117 0.893 0.350 0.031 !       1.03 eA-3
C118 0.712 0.351 0.028 !       1.03 eA-3
C119 0.035 0.134 0.033 !       1.02 eA-3
C120 0.538 0.136 0.933 !       1.02 eA-3
C121 0.126 0.151 0.079 !       1.01 eA-3
C122 0.902 0.502 0.078 !       1.00 eA-3
Q123 0.085 0.039 0.179 !       1.00 eA-3
Q124 0.343 0.091 0.063 !       0.98 eA-3
C125 0.991 0.483 0.789 !       0.98 eA-3
C126 0.336 0.320 0.932 !       0.98 eA-3
Q127 0.057 0.351 0.861 !       0.98 eA-3
Q128 0.015 0.355 0.264 !       0.97 eA-3
C129 0.037 0.357-0.001 !       0.97 eA-3
C130 0.929 0.263 0.768 !       0.97 eA-3
C131 0.435 0.161 0.027 !       0.96 eA-3
Q132 0.918 0.505 0.172 !       0.94 eA-3
C133 0.827 0.137 0.976 !       0.94 eA-3
Q134 0.907 0.432 0.175 !       0.94 eA-3
C135 0.078 0.148 0.053 !       0.93 eA-3
Q136 0.482 0.139 0.220 !       0.93 eA-3
Q137 0.902 0.466 0.158 !       0.92 eA-3
C138 0.456 0.197 0.819 !       0.91 eA-3
C139 0.562 0.257 0.022 !       0.91 eA-3
Q140 0.462 0.027 0.203 !       0.91 eA-3
C141 0.399 0.323 0.935 !       0.90 eA-3
Q142 0.022 0.469 0.267 !       0.90 eA-3
C143 0.006 0.359 0.036 !       0.90 eA-3
C144 0.016 0.361 0.154 !       0.90 eA-3
C145 0.586 0.300 0.109 !       0.89 eA-3
C146 0.429 0.258 0.813 !       0.89 eA-3
Q147 0.054 0.142-0.003 !       0.89 eA-3
C148 0.494 0.279 0.957 !       0.89 eA-3
Q149 0.016 0.464 0.360 !       0.88 eA-3
Q150 0.486 0.102 0.876 !       0.88 eA-3
C151 0.491 0.142 0.119 !       0.88 eA-3
C152 0.907 0.503 0.625 !       0.88 eA-3
Q153 1.002 0.424 0.266 !       0.88 eA-3
Q154 0.924 0.359-0.005 !       0.87 eA-3
C155 0.055 0.295 0.233 !       0.87 eA-3
Q156 0.587 0.304 0.269 !       0.87 eA-3
C157 0.501 0.173 0.970 !       0.86 eA-3
Q158 0.603 0.334 0.500 !       0.86 eA-3
C159 1.000 0.391 0.001 !       0.85 eA-3
Q160 0.157 0.444 0.355 !       0.85 eA-3
Q161 0.482 0.102 0.187 !       0.85 eA-3
C162 0.908 0.216 0.943 !       0.84 eA-3
Q163 0.053 0.501 0.000 !       0.84 eA-3
Q164 0.571 0.257 0.951 !       0.84 eA-3
C165 0.484 0.132 0.780 !       0.84 eA-3
C166 0.562 0.226 0.189 !       0.84 eA-3
C167 0.464 0.090 0.095 !       0.84 eA-3
C168 0.086 0.267 0.989 !       0.84 eA-3
Q169 0.886 0.436 0.115 !       0.83 eA-3
Q170 0.056 0.472 0.344 !       0.83 eA-3
C171 0.057 0.504 0.890 !       0.82 eA-3
C172 0.982 0.382 0.076 !       0.82 eA-3
C173 0.500 0.273 0.002 !       0.82 eA-3
Q174 0.114 0.335 0.937 !       0.81 eA-3
C175 0.047 0.504 0.953 !       0.81 eA-3
C176 0.382 0.314 0.987 !       0.81 eA-3
Q177 0.860 0.500 0.109 !       0.81 eA-3
C178 0.117 0.133 0.030 !       0.80 eA-3
C179 0.025 0.489 0.920 !       0.80 eA-3
Q180 0.540 0.399 0.979 !       0.80 eA-3
C181 0.095 0.237 0.138 !       0.80 eA-3
C182 0.500 0.062 0.004 !       0.80 eA-3
C183 0.243 0.317 0.011 !       0.79 eA-3
C184 0.025 0.504 0.828 !       0.79 eA-3
C185 0.907 0.253 0.971 !       0.79 eA-3
Q186 0.678 0.063 0.514 !       0.78 eA-3
C187 0.007 0.352 0.096 !       0.78 eA-3
C188 0.620 0.297 0.170 !       0.78 eA-3
Q189 0.948 0.337 0.814 !       0.78 eA-3
Q190 0.061 0.475 0.405 !       0.78 eA-3
C191 0.601 0.053 0.933 !       0.78 eA-3
C192 0.890 0.219 0.985 !       0.78 eA-3
C193 0.031 0.202 0.006 !       0.78 eA-3
Q194 0.203 0.179 0.495 !       0.78 eA-3
Q195 0.047 0.498 0.172 !       0.77 eA-3
Q196 0.015 0.496 0.672 !       0.77 eA-3
Q197 0.985 0.305 0.685 !       0.77 eA-3
C198 0.485 0.033 0.093 !       0.77 eA-3
Q199 0.909 0.475 0.217 !       0.77 eA-3
;


