 
data_FJI-C8
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C108 H36 N24 O50 Zn9' 
_chemical_formula_weight          3057.94

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zn'  'Zn'  -1.5491   0.6778
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       cubic
_space_group_IT_number            210
_space_group_name_H-M_alt         'F 41 3 2'
_space_group_name_Hall            'F 4d 2 3'
 
_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'
 '-y+1/4, x+1/4, z+1/4'
 '-x, -y, z'
 'y+1/4, -x+1/4, z+1/4'
 'x+1/4, -z+1/4, y+1/4'
 'x, -y, -z'
 'x+1/4, z+1/4, -y+1/4'
 'z+1/4, y+1/4, -x+1/4'
 '-x, y, -z'
 '-z+1/4, y+1/4, x+1/4'
 'z, x, y'
 'y, z, x'
 '-y, -z, x'
 'z, -x, -y'
 '-y, z, -x'
 '-z, -x, y'
 '-z, x, -y'
 'y, -z, -x'
 'y+1/4, x+1/4, -z+1/4'
 '-y+1/4, -x+1/4, -z+1/4'
 '-x+1/4, z+1/4, y+1/4'
 '-x+1/4, -z+1/4, -y+1/4'
 'z+1/4, -y+1/4, x+1/4'
 '-z+1/4, -y+1/4, -x+1/4'
 'x, y+1/2, z+1/2'
 '-y+1/4, x+3/4, z+3/4'
 '-x, -y+1/2, z+1/2'
 'y+1/4, -x+3/4, z+3/4'
 'x+1/4, -z+3/4, y+3/4'
 'x, -y+1/2, -z+1/2'
 'x+1/4, z+3/4, -y+3/4'
 'z+1/4, y+3/4, -x+3/4'
 '-x, y+1/2, -z+1/2'
 '-z+1/4, y+3/4, x+3/4'
 'z, x+1/2, y+1/2'
 'y, z+1/2, x+1/2'
 '-y, -z+1/2, x+1/2'
 'z, -x+1/2, -y+1/2'
 '-y, z+1/2, -x+1/2'
 '-z, -x+1/2, y+1/2'
 '-z, x+1/2, -y+1/2'
 'y, -z+1/2, -x+1/2'
 'y+1/4, x+3/4, -z+3/4'
 '-y+1/4, -x+3/4, -z+3/4'
 '-x+1/4, z+3/4, y+3/4'
 '-x+1/4, -z+3/4, -y+3/4'
 'z+1/4, -y+3/4, x+3/4'
 '-z+1/4, -y+3/4, -x+3/4'
 'x+1/2, y, z+1/2'
 '-y+3/4, x+1/4, z+3/4'
 '-x+1/2, -y, z+1/2'
 'y+3/4, -x+1/4, z+3/4'
 'x+3/4, -z+1/4, y+3/4'
 'x+1/2, -y, -z+1/2'
 'x+3/4, z+1/4, -y+3/4'
 'z+3/4, y+1/4, -x+3/4'
 '-x+1/2, y, -z+1/2'
 '-z+3/4, y+1/4, x+3/4'
 'z+1/2, x, y+1/2'
 'y+1/2, z, x+1/2'
 '-y+1/2, -z, x+1/2'
 'z+1/2, -x, -y+1/2'
 '-y+1/2, z, -x+1/2'
 '-z+1/2, -x, y+1/2'
 '-z+1/2, x, -y+1/2'
 'y+1/2, -z, -x+1/2'
 'y+3/4, x+1/4, -z+3/4'
 '-y+3/4, -x+1/4, -z+3/4'
 '-x+3/4, z+1/4, y+3/4'
 '-x+3/4, -z+1/4, -y+3/4'
 'z+3/4, -y+1/4, x+3/4'
 '-z+3/4, -y+1/4, -x+3/4'
 'x+1/2, y+1/2, z'
 '-y+3/4, x+3/4, z+1/4'
 '-x+1/2, -y+1/2, z'
 'y+3/4, -x+3/4, z+1/4'
 'x+3/4, -z+3/4, y+1/4'
 'x+1/2, -y+1/2, -z'
 'x+3/4, z+3/4, -y+1/4'
 'z+3/4, y+3/4, -x+1/4'
 '-x+1/2, y+1/2, -z'
 '-z+3/4, y+3/4, x+1/4'
 'z+1/2, x+1/2, y'
 'y+1/2, z+1/2, x'
 '-y+1/2, -z+1/2, x'
 'z+1/2, -x+1/2, -y'
 '-y+1/2, z+1/2, -x'
 '-z+1/2, -x+1/2, y'
 '-z+1/2, x+1/2, -y'
 'y+1/2, -z+1/2, -x'
 'y+3/4, x+3/4, -z+1/4'
 '-y+3/4, -x+3/4, -z+1/4'
 '-x+3/4, z+3/4, y+1/4'
 '-x+3/4, -z+3/4, -y+1/4'
 'z+3/4, -y+3/4, x+1/4'
 '-z+3/4, -y+3/4, -x+1/4'
 
_cell_length_a                    45.0598(4)
_cell_length_b                    45.0598(4)
_cell_length_c                    45.0598(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      91489(2)
_cell_formula_units_Z             16
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     9542
_cell_measurement_theta_min       3.8970
_cell_measurement_theta_max       40.5200
 
_exptl_crystal_description        block
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     0.888          
_exptl_crystal_F_000              24352
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.1
_exptl_crystal_size_mid           0.1
_exptl_crystal_size_min           0.1
_exptl_absorpt_coefficient_mu     1.499
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.    
The calculated free volume of FJI-C8 with removal of guest solvent molecules and disorder 
dimethyammonium cations is 61.1% by PLATON (1.8 Angstrom probe radius). We employed 
PLATON SQUEEZE to calculate the contribution to the contribution to the diffraction 
from the solvent region and thereby produced a set of solvent-free diffraction intensities. 
The final formula was calculated from TGA and  elemental analysis data.
; 
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  10.5594
_diffrn_reflns_number             34380
_diffrn_reflns_av_unetI/netI      0.0406
_diffrn_reflns_av_R_equivalents   0.0320
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_h_max        48
_diffrn_reflns_limit_k_min        -38
_diffrn_reflns_limit_k_max        35
_diffrn_reflns_limit_l_min        -38
_diffrn_reflns_limit_l_max        54
_diffrn_reflns_theta_min          3.253
_diffrn_reflns_theta_max          73.202
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.910
_diffrn_measured_fraction_theta_full  0.939
_diffrn_reflns_Laue_measured_fraction_max    0.910
_diffrn_reflns_Laue_measured_fraction_full   0.939
_diffrn_reflns_point_group_measured_fraction_max   0.891
_diffrn_reflns_point_group_measured_fraction_full  0.928
_reflns_number_total              6866
_reflns_number_gt                 2653
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.701
_reflns_Friedel_fraction_max      0.865
_reflns_Friedel_fraction_full     0.912
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction         
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1905P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Flack x determined using 826 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.05(3)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          6866
_refine_ls_number_parameters      288
_refine_ls_number_restraints      289
_refine_ls_R_factor_all           0.1404
_refine_ls_R_factor_gt            0.0845
_refine_ls_wR_factor_ref          0.2972
_refine_ls_wR_factor_gt           0.2688
_refine_ls_goodness_of_fit_ref    0.900
_refine_ls_restrained_S_all       0.956
_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_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 0.64652(4) 0.58898(4) 0.37616(4) 0.1520(9) Uani 1 1 d . . . . .
Zn2 Zn 0.7500 0.7500 0.48195(4) 0.1515(11) Uani 1 2 d S T P . .
O1 O 0.67935(19) 0.61846(19) 0.37647(19) 0.151(3) Uani 1 1 d D . . . .
O2 O 0.66638(18) 0.64542(19) 0.41534(19) 0.139(3) Uani 1 1 d D . . . .
O3 O 0.7853(2) 0.7139(2) 0.44348(16) 0.150(3) Uani 1 1 d D . . . .
O4 O 0.7375(2) 0.71666(19) 0.45707(17) 0.142(3) Uani 1 1 d D . . . .
O5 O 0.61175(17) 0.61175(17) 0.38825(17) 0.145(4) Uani 1 3 d S T P . .
O6 O 0.6266(2) 0.53715(17) 0.3843(2) 0.147(3) Uani 1 1 d D . . . .
O7 O 0.66731(16) 0.55747(16) 0.40159(17) 0.125(3) Uani 1 1 d D . . . .
O8 O 0.74002(17) 0.5070(2) 0.4630(2) 0.165(3) Uani 1 1 d D U . . .
O9 O 0.72652(19) 0.4640(2) 0.4846(2) 0.194(4) Uani 1 1 d D U . . .
N1 N 0.6289(2) 0.4418(2) 0.4465(2) 0.145(4) Uani 1 1 d . . . . .
N2 N 0.59424(17) 0.44520(18) 0.40950(19) 0.103(2) Uani 1 1 d . U . . .
N3 N 0.78351(18) 0.6419(2) 0.3539(2) 0.130(3) Uani 1 1 d . . . . .
N4 N 0.8187(2) 0.6807(2) 0.35654(17) 0.119(3) Uani 1 1 d . . . . .
C1 C 0.6499(2) 0.5355(2) 0.3991(2) 0.107(3) Uani 1 1 d D U . . .
C2 C 0.65975(19) 0.5097(2) 0.41808(18) 0.104(3) Uani 1 1 d D U . . .
C3 C 0.6855(2) 0.5096(2) 0.43198(19) 0.112(3) Uani 1 1 d D U . . .
H3 H 0.6992 0.5253 0.4289 0.134 Uiso 1 1 calc R U . . .
C4 C 0.6924(2) 0.4872(2) 0.45051(19) 0.137(4) Uani 1 1 d D U . . .
C5 C 0.6733(2) 0.4649(3) 0.4551(2) 0.145(4) Uani 1 1 d D U . . .
H5 H 0.6782 0.4493 0.4683 0.174 Uiso 1 1 calc R U . . .
C6 C 0.6462(2) 0.4648(2) 0.4406(2) 0.112(3) Uani 1 1 d D U . . .
C7 C 0.6397(2) 0.4879(2) 0.4216(2) 0.110(3) Uani 1 1 d D U . . .
H7 H 0.6214 0.4884 0.4112 0.131 Uiso 1 1 calc R U . . .
C8 C 0.6034(2) 0.4314(3) 0.4325(3) 0.109(3) Uani 1 1 d . . . . .
C9 C 0.7236(4) 0.4863(3) 0.4672(3) 0.208(8) Uani 1 1 d D U . . .
C10 C 0.6842(3) 0.6352(3) 0.3987(3) 0.130(4) Uani 1 1 d D U . . .
C11 C 0.7154(2) 0.6492(2) 0.3971(2) 0.106(3) Uani 1 1 d D U . . .
C12 C 0.7366(2) 0.6399(2) 0.3766(2) 0.113(3) Uani 1 1 d D U . . .
H12 H 0.7315 0.6253 0.3623 0.136 Uiso 1 1 calc R U . . .
C13 C 0.7652(2) 0.6519(2) 0.3771(2) 0.116(3) Uani 1 1 d D U . . .
C14 C 0.7729(3) 0.6738(2) 0.3987(2) 0.122(3) Uani 1 1 d D U . . .
H14 H 0.7918 0.6831 0.3984 0.146 Uiso 1 1 calc R U . . .
C15 C 0.7515(3) 0.6812(3) 0.4205(2) 0.132(4) Uani 1 1 d D U . . .
C16 C 0.7229(3) 0.6681(3) 0.4200(2) 0.129(4) Uani 1 1 d D U . . .
H16 H 0.7089 0.6723 0.4352 0.154 Uiso 1 1 calc R U . . .
C17 C 0.8088(3) 0.6561(3) 0.3432(3) 0.125(4) Uani 1 1 d . U . . .
C18 C 0.7590(3) 0.7057(2) 0.4428(2) 0.112(4) Uani 1 1 d D . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Zn1 O2 1.927(8) 18_566 ?
Zn1 O5 1.950(5) . ?
Zn1 O1 1.988(7) . ?
Zn1 O7 2.051(8) . ?
Zn2 O4 1.957(8) 75_665 ?
Zn2 O4 1.957(8) . ?
Zn2 O8 2.114(10) 24_666 ?
Zn2 O8 2.114(10) 8_556 ?
Zn2 C9 2.566(17) 24_666 ?
Zn2 C9 2.566(17) 8_556 ?
O1 C10 1.274(12) . ?
O2 C10 1.190(11) . ?
O2 Zn1 1.927(8) 17_656 ?
O3 C18 1.239(11) . ?
O4 C18 1.264(11) . ?
O5 Zn1 1.950(5) 17_656 ?
O5 Zn1 1.950(5) 18_566 ?
O6 C1 1.247(11) . ?
O7 C1 1.266(10) . ?
O8 C9 1.203(13) . ?
O8 Zn2 2.114(10) 34_644 ?
O9 C9 1.283(14) . ?
N1 C6 1.327(13) . ?
N1 C8 1.392(12) . ?
N2 C8 1.278(13) . ?
N2 C8 1.412(13) 15_656 ?
N3 C17 1.395(12) . ?
N3 C13 1.403(13) . ?
N4 C17 1.329(15) 86_566 ?
N4 C17 1.336(15) . ?
C1 C2 1.510(12) . ?
C2 C3 1.320(11) . ?
C2 C7 1.343(11) . ?
C3 C4 1.345(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.341(12) . ?
C4 C9 1.592(17) . ?
C5 C6 1.383(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(11) . ?
C7 H7 0.9500 . ?
C8 N2 1.412(13) 16_665 ?
C9 Zn2 2.566(17) 34_644 ?
C10 C11 1.541(13) . ?
C11 C16 1.379(12) . ?
C11 C12 1.391(11) . ?
C12 C13 1.401(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.430(12) . ?
C14 C15 1.417(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.422(12) . ?
C15 C18 1.528(13) . ?
C16 H16 0.9500 . ?
C17 N4 1.330(15) 61_664 ?
 
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 O5 108.1(3) 18_566 . ?
O2 Zn1 O1 95.4(4) 18_566 . ?
O5 Zn1 O1 104.1(4) . . ?
O2 Zn1 O7 119.8(4) 18_566 . ?
O5 Zn1 O7 125.1(4) . . ?
O1 Zn1 O7 96.8(4) . . ?
O4 Zn2 O4 110.1(5) 75_665 . ?
O4 Zn2 O8 103.3(4) 75_665 24_666 ?
O4 Zn2 O8 117.0(4) . 24_666 ?
O4 Zn2 O8 117.0(4) 75_665 8_556 ?
O4 Zn2 O8 103.3(4) . 8_556 ?
O8 Zn2 O8 106.6(4) 24_666 8_556 ?
O4 Zn2 C9 95.6(4) 75_665 24_666 ?
O4 Zn2 C9 142.8(4) . 24_666 ?
O8 Zn2 C9 27.7(3) 24_666 24_666 ?
O8 Zn2 C9 87.2(4) 8_556 24_666 ?
O4 Zn2 C9 142.9(4) 75_665 8_556 ?
O4 Zn2 C9 95.6(4) . 8_556 ?
O8 Zn2 C9 87.2(4) 24_666 8_556 ?
O8 Zn2 C9 27.7(3) 8_556 8_556 ?
C9 Zn2 C9 77.3(5) 24_666 8_556 ?
C10 O1 Zn1 122.0(8) . . ?
C10 O2 Zn1 128.1(9) . 17_656 ?
C18 O4 Zn2 111.9(8) . . ?
Zn1 O5 Zn1 110.2(3) 17_656 18_566 ?
Zn1 O5 Zn1 110.2(3) 17_656 . ?
Zn1 O5 Zn1 110.2(3) 18_566 . ?
C1 O7 Zn1 102.0(7) . . ?
C9 O8 Zn2 97.5(10) . 34_644 ?
C6 N1 C8 131.1(10) . . ?
C8 N2 C8 113.5(10) . 15_656 ?
C17 N3 C13 126.1(11) . . ?
C17 N4 C17 112.1(11) 86_566 . ?
O6 C1 O7 121.6(10) . . ?
O6 C1 C2 126.5(8) . . ?
O7 C1 C2 111.7(9) . . ?
C3 C2 C7 122.1(9) . . ?
C3 C2 C1 122.0(9) . . ?
C7 C2 C1 115.7(8) . . ?
C2 C3 C4 120.0(9) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.6(9) . . ?
C5 C4 C9 118.4(11) . . ?
C3 C4 C9 121.0(10) . . ?
C4 C5 C6 119.9(11) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C7 126.3(9) . . ?
N1 C6 C5 115.3(9) . . ?
C7 C6 C5 118.4(9) . . ?
C2 C7 C6 119.0(9) . . ?
C2 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
N2 C8 N1 118.0(10) . . ?
N2 C8 N2 126.5(10) . 16_665 ?
N1 C8 N2 115.5(11) . 16_665 ?
O8 C9 O9 129.5(17) . . ?
O8 C9 C4 116.8(13) . . ?
O9 C9 C4 113.6(13) . . ?
O8 C9 Zn2 54.8(8) . 34_644 ?
O9 C9 Zn2 75.7(9) . 34_644 ?
C4 C9 Zn2 162.6(7) . 34_644 ?
O2 C10 O1 127.5(12) . . ?
O2 C10 C11 119.2(11) . . ?
O1 C10 C11 111.2(10) . . ?
C16 C11 C12 120.9(9) . . ?
C16 C11 C10 116.1(9) . . ?
C12 C11 C10 122.3(9) . . ?
C11 C12 C13 120.5(9) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 N3 114.1(9) . . ?
C12 C13 C14 119.9(9) . . ?
N3 C13 C14 125.9(9) . . ?
C15 C14 C13 118.2(10) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C14 C15 C16 120.5(10) . . ?
C14 C15 C18 118.4(10) . . ?
C16 C15 C18 120.9(10) . . ?
C11 C16 C15 119.5(9) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N4 C17 N4 127.8(11) 61_664 . ?
N4 C17 N3 112.3(14) 61_664 . ?
N4 C17 N3 119.8(13) . . ?
O3 C18 O4 127.0(10) . . ?
O3 C18 C15 116.3(12) . . ?
O4 C18 C15 116.6(10) . . ?
 
_refine_diff_density_max    0.408
_refine_diff_density_min   -0.243
_refine_diff_density_rms    0.062



# SQUEEZE RESULTS (Version = 150216)
# 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 -0.001 -0.016 -0.002     56694     16455 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?


