 
data_ALEGbenz

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H30 N2 O12 S2 Zn4'
_chemical_formula_weight         912.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0021 '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 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1471 0.1544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2262 1.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 2"'

_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, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+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-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+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-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-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+y+2/3, y+1/3, z+1/3'
'x+2/3, x-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+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   31.514(4)
_cell_length_b                   31.514(4)
_cell_length_c                   11.918(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10250(3)
_cell_formula_units_Z            9
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20553
_cell_measurement_theta_min      4.1
_cell_measurement_theta_max      28.5

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             4140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.981
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?

_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.79272
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       'φ scan'
_diffrn_detector_area_resol_mean 12.4
_diffrn_reflns_number            40062
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.162
_diffrn_reflns_theta_max         28.521
_diffrn_reflns_theta_full        28.401
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             2189
_reflns_number_gt                2040
_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.
 
 _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       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.1387P)²+88.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2189
_refine_ls_number_parameters     227
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.2204
_refine_ls_wR_factor_gt          0.2183
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.055
_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_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 0.78748(2) 0.57495(3) 0.36571(7) 0.0473(4) Uani 1 2 d DS T P . .
Zn2 Zn 0.6621(2) 0.52867(12) 0.3475(5) 0.0518(10) Uani 0.5 1 d D U P A -1
O11 O 0.75867(17) 0.60603(19) 0.4689(4) 0.0724(13) Uani 1 1 d D U . . .
O12 O 0.6754(3) 0.5765(4) 0.4673(9) 0.062(2) Uani 0.5 1 d D U P . .
O12' O 0.6811(3) 0.5794(5) 0.4410(10) 0.065(3) Uani 0.5 1 d D U P . .
C11 C 0.71959(17) 0.6046(2) 0.4958(5) 0.0605(14) Uani 1 1 d D U . . .
C12 C 0.7228(2) 0.6381(2) 0.5875(5) 0.0566(13) Uani 1 1 d . U . . .
C13 C 0.6892(3) 0.6505(3) 0.6233(6) 0.0762(19) Uani 1 1 d . . . . .
H13 H 0.657566 0.637655 0.590838 0.091 Uiso 1 1 calc R U . . .
S1 S 0.77513(7) 0.666667 0.666667 0.0594(6) Uani 1 2 d S T P . .
N1 N 0.81653(12) 0.6331(2) 0.2441(5) 0.0581(16) Uani 1 2 d DS TU P . .
C1 C 0.7880(5) 0.6168(5) 0.1413(9) 0.087(3) Uani 0.5 1 d D U P . .
H1A H 0.752908 0.603064 0.159775 0.104 Uiso 0.5 1 calc R U P A .
H1B H 0.791914 0.590273 0.107402 0.104 Uiso 0.5 1 calc R U P . .
C2 C 0.8669(4) 0.6522(5) 0.2230(9) 0.074(3) Uani 0.5 1 d D U P . .
H2A H 0.874192 0.625075 0.218968 0.089 Uiso 0.5 1 calc R U P A .
H2B H 0.886381 0.674196 0.285164 0.089 Uiso 0.5 1 calc R U P . .
C3 C 0.8112(5) 0.6744(4) 0.2801(11) 0.076(3) Uani 0.5 1 d D U P . .
H3A H 0.825949 0.685731 0.355285 0.091 Uiso 0.5 1 calc R U P A .
H3B H 0.776045 0.664509 0.284498 0.091 Uiso 0.5 1 calc R U P . .
O1M O 0.7209(2) 0.5250(4) 0.3207(9) 0.064(2) Uani 0.5 1 d D U P A -1
O2M O 0.8024(3) 0.5317(4) 0.2765(8) 0.062(2) Uani 0.5 1 d D U P A -1
C1M C 0.7213(6) 0.4810(6) 0.2847(16) 0.071(3) Uani 0.5 1 d . U P A -1
H1M1 H 0.692845 0.461518 0.235024 0.085 Uiso 0.5 1 calc R U P A -1
H1M2 H 0.718019 0.460722 0.351161 0.085 Uiso 0.5 1 calc R U P A -1
C2M C 0.7665(5) 0.4932(5) 0.2249(13) 0.065(3) Uani 0.5 1 d . U P A -1
H2M1 H 0.772540 0.465241 0.227026 0.078 Uiso 0.5 1 calc R U P A -1
H2M2 H 0.764278 0.501134 0.145504 0.078 Uiso 0.5 1 calc R U P A -1
C1B C 0.6763(14) 0.3600(18) 0.492(2) 0.086(6) Uani 0.1667 1 d D U P B -1
H1B1 H 0.663307 0.366377 0.426891 0.103 Uiso 0.1667 1 calc R U P B -1
C2B C 0.6797(13) 0.3185(17) 0.499(2) 0.092(6) Uani 0.1667 1 d D U P B -1
H2B1 H 0.669067 0.296026 0.438172 0.110 Uiso 0.1667 1 calc R U P B -1
C3B C 0.6984(16) 0.3092(14) 0.593(3) 0.096(7) Uani 0.1667 1 d D U P B -1
H3B1 H 0.700761 0.280396 0.598085 0.116 Uiso 0.1667 1 calc R U P B -1
C4B C 0.7137(13) 0.3415(12) 0.681(2) 0.094(9) Uani 0.1667 1 d D U P B -1
H4B H 0.726753 0.335111 0.746594 0.113 Uiso 0.1667 1 calc R U P B -1
C5B C 0.7103(13) 0.3830(12) 0.674(3) 0.091(8) Uani 0.1667 1 d D U P B -1
H5B H 0.720884 0.405406 0.735282 0.109 Uiso 0.1667 1 calc R U P B -1
C6B C 0.6916(17) 0.3922(14) 0.580(4) 0.089(7) Uani 0.1667 1 d D U P B -1
H6B H 0.689239 0.421065 0.575307 0.107 Uiso 0.1667 1 calc R U P B -1
C1C C 0.666667 0.5468(11) -0.166667 0.051(5) Uani 0.1667 2 d DS TU P . .
H1C H 0.666663 0.576950 -0.166670 0.061 Uiso 0.1667 2 calc R U P . .
C2C C 0.6789(10) 0.5324(9) -0.069(2) 0.057(5) Uani 0.1667 1 d D U P . .
H2C H 0.687092 0.551975 -0.003573 0.068 Uiso 0.1667 1 calc R U P . .
C3C C 0.6788(10) 0.4889(8) -0.070(2) 0.062(5) Uani 0.1667 1 d D U P . .
H3C H 0.687043 0.477596 -0.004063 0.075 Uiso 0.1667 1 calc R U P . .
C4C C 0.666667 0.4619(13) -0.166667 0.062(6) Uani 0.1667 2 d DS TU P . .
H4C H 0.666663 0.431789 -0.166661 0.075 Uiso 0.1667 2 calc R U P . .


_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 O11 2.045(5) . ?
Zn1 O11 2.045(5) 23_655 ?
Zn1 N1 2.148(7) . ?
Zn1 O1M 1.966(6) . ?
Zn1 O2M 1.961(6) . ?
Zn2 O12 1.962(8) . ?
Zn2 O12' 1.966(8) 18_655 ?
Zn2 O1M 1.941(6) . ?
Zn2 O2M 1.924(7) 33_545 ?
O11 C11 1.252(6) . ?
O12 C11 1.267(8) . ?
O12' C11 1.252(8) . ?
C11 C12 1.488(9) . ?
C12 C13 1.368(10) . ?
C12 S1 1.713(6) . ?
C13 C13 1.360(15) 11_566 ?
C13 H13 0.9500 . ?
N1 C1 1.453(10) . ?
N1 C1 1.453(10) 23_655 ?
N1 C2 1.411(10) . ?
N1 C2 1.411(10) 23_655 ?
N1 C3 1.460(10) . ?
N1 C3 1.460(10) 23_655 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.91(2) 25_665 ?
C1 C3 1.567(14) 11_565 ?
C2 C2 1.559(15) 11_565 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 H3B 0.941(12) 23_655 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O1M C1M 1.456(17) . ?
O2M C2M 1.325(16) . ?
C1M H1M1 0.9900 . ?
C1M H1M2 0.9900 . ?
C1M C2M 1.464(18) . ?
C2M H2M1 0.9900 . ?
C2M H2M2 0.9900 . ?
C1B H1B1 0.9500 . ?
C1B C2B 1.367(14) . ?
C1B C6B 1.365(14) . ?
C2B H2B1 0.9500 . ?
C2B C3B 1.366(14) . ?
C3B H3B1 0.9500 . ?
C3B C4B 1.366(14) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.367(14) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.366(14) . ?
C6B H6B 0.9500 . ?
C1C H1C 0.9500 . ?
C1C C2C 1.368(14) . ?
C1C C2C 1.368(14) 18_654 ?
C2C H2C 0.9500 . ?
C2C C3C 1.371(14) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.368(14) . ?
C4C H4C 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
O11 Zn1 O11 86.2(3) . 23_655 ?
O11 Zn1 N1 95.7(2) . . ?
O11 Zn1 N1 95.7(2) 23_655 . ?
O1M Zn1 O11 89.8(3) . . ?
O1M Zn1 O11 155.1(4) . 23_655 ?
O1M Zn1 N1 109.2(4) . . ?
O2M Zn1 O11 100.1(3) . 23_655 ?
O2M Zn1 O11 167.4(4) . . ?
O2M Zn1 N1 94.5(4) . . ?
O2M Zn1 O1M 80.0(3) . . ?
O12 Zn2 O12' 97.2(3) . 18_655 ?
O1M Zn2 O12 108.7(5) . . ?
O1M Zn2 O12' 110.2(5) . 18_655 ?
O2M Zn2 O12 107.0(5) 33_545 . ?
O2M Zn2 O12' 114.5(5) 33_545 18_655 ?
O2M Zn2 O1M 117.1(4) 33_545 . ?
C11 O11 Zn1 143.2(4) . . ?
Zn2 O12 Zn2 9.7(2) . 18_655 ?
C11 O12 Zn2 110.7(6) . 18_655 ?
C11 O12 Zn2 118.1(8) . . ?
C11 O12' Zn2 126.8(9) . 18_655 ?
O11 C11 O12 132.4(7) . . ?
O11 C11 O12' 120.9(7) . . ?
O11 C11 C12 116.5(5) . . ?
O12 C11 C12 110.8(6) . . ?
O12' C11 O12 15.9(9) . . ?
O12' C11 C12 122.3(7) . . ?
C11 C12 S1 118.9(4) . . ?
C13 C12 C11 130.1(5) . . ?
C13 C12 S1 111.0(5) . . ?
C12 C13 H13 123.3 . . ?
C13 C13 C12 113.4(4) 11_566 . ?
C13 C13 H13 123.3 11_566 . ?
C12 S1 C12 91.2(4) . 11_566 ?
C1 N1 Zn1 110.1(6) . . ?
C1 N1 Zn1 110.1(6) 23_655 . ?
C1 N1 C1 52.5(12) 23_655 . ?
C1 N1 C3 103.6(7) . . ?
C1 N1 C3 103.6(7) 23_655 23_655 ?
C1 N1 C3 137.1(8) . 23_655 ?
C1 N1 C3 137.1(8) 23_655 . ?
C2 N1 Zn1 113.2(4) . . ?
C2 N1 Zn1 113.2(4) 23_655 . ?
C2 N1 C1 63.9(9) . 23_655 ?
C2 N1 C1 63.9(9) 23_655 . ?
C2 N1 C1 111.5(8) . . ?
C2 N1 C1 111.5(8) 23_655 23_655 ?
C2 N1 C2 131.5(10) . 23_655 ?
C2 N1 C3 41.7(8) . 23_655 ?
C2 N1 C3 41.7(8) 23_655 . ?
C2 N1 C3 106.2(8) . . ?
C2 N1 C3 106.2(8) 23_655 23_655 ?
C3 N1 Zn1 111.9(6) . . ?
C3 N1 Zn1 111.9(6) 23_655 . ?
C3 N1 C3 68.4(11) 23_655 . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 91.8(7) . 25_665 ?
N1 C1 C3 113.0(9) . 11_565 ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 95.1 25_665 . ?
C2 C1 H1B 141.2 25_665 . ?
C3 C1 H1A 109.0 11_565 . ?
C3 C1 H1B 109.0 11_565 . ?
C3 C1 C2 32.5(7) 11_565 25_665 ?
N1 C2 C1 93.9(7) . 25_665 ?
N1 C2 C2 109.9(5) . 11_565 ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
N1 C2 H3B 117.6(11) . 23_655 ?
C1 C2 H2A 154.5 25_665 . ?
C1 C2 H2B 71.1 25_665 . ?
C1 C2 H3B 89.7(12) 25_665 23_655 ?
C2 C2 C1 50.6(8) 11_565 25_665 ?
C2 C2 H2A 109.7 11_565 . ?
C2 C2 H2B 109.7 11_565 . ?
C2 C2 H3B 119.3(13) 11_565 23_655 ?
H2A C2 H2B 108.2 . . ?
H2A C2 H3B 87.9 . 23_655 ?
H2B C2 H3B 20.3 . 23_655 ?
N1 C3 C1 107.9(8) . 11_565 ?
N1 C3 H2B 125.3(16) . 23_655 ?
N1 C3 H3A 110.1 . . ?
N1 C3 H3B 110.1 . . ?
C1 C3 H2B 100.0(12) 11_565 23_655 ?
C1 C3 H3A 110.1 11_565 . ?
C1 C3 H3B 110.1 11_565 . ?
H3A C3 H2B 102.6 . 23_655 ?
H3A C3 H3B 108.4 . . ?
H3B C3 H2B 15.5 . 23_655 ?
Zn2 O1M Zn1 125.2(5) . . ?
C1M O1M Zn1 109.3(7) . . ?
C1M O1M Zn2 124.6(7) . . ?
Zn2 O2M Zn1 114.1(5) 32 . ?
C2M O2M Zn1 119.8(8) . . ?
C2M O2M Zn2 121.4(8) . 32 ?
O1M C1M H1M1 109.4 . . ?
O1M C1M H1M2 109.4 . . ?
O1M C1M C2M 111.3(12) . . ?
H1M1 C1M H1M2 108.0 . . ?
C2M C1M H1M1 109.4 . . ?
C2M C1M H1M2 109.4 . . ?
O2M C2M C1M 106.7(11) . . ?
O2M C2M H2M1 110.4 . . ?
O2M C2M H2M2 110.4 . . ?
C1M C2M H2M1 110.4 . . ?
C1M C2M H2M2 110.4 . . ?
H2M1 C2M H2M2 108.6 . . ?
C2B C1B H1B1 120.0 . . ?
C6B C1B H1B1 120.0 . . ?
C6B C1B C2B 120.1(5) . . ?
C1B C2B H2B1 120.0 . . ?
C3B C2B C1B 120.0(4) . . ?
C3B C2B H2B1 120.0 . . ?
C2B C3B H3B1 120.0 . . ?
C2B C3B C4B 120.0(4) . . ?
C4B C3B H3B1 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0(4) . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0(5) . . ?
C6B C5B H5B 120.0 . . ?
C1B C6B C5B 120.0(4) . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C2C C1C H1C 118.2 . . ?
C2C C1C H1C 118.2 18_654 . ?
C2C C1C C2C 124(4) . 18_654 ?
C1C C2C H2C 121.1 . . ?
C1C C2C C3C 118(3) . . ?
C3C C2C H2C 121.1 . . ?
C2C C3C H3C 120.5 . . ?
C4C C3C C2C 119(3) . . ?
C4C C3C H3C 120.5 . . ?
C3C C4C C3C 123(4) 18_654 . ?
C3C C4C H4C 118.7 . . ?
C3C C4C H4C 118.7 18_654 . ?

_refine_diff_density_max         1.496
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.119



