data_FormC_0p02GPa
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
S-[2-({[1-(2-ethylbutyl)cyclohexyl]carbonyl}amino)phenyl] 2-methylpropanethioate
;
_chemical_name_common             Dalcetrapib
_chemical_melting_point           ?
_chemical_formula_moiety          
'C23 H35 N O2 S'
_chemical_formula_sum
 'C23 H35 N O2 S' 
_chemical_formula_weight          389.58

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    21.7729(8)
_cell_length_b                    10.4524(9)
_cell_length_c                    9.7642(3)
_cell_angle_alpha                 90
_cell_angle_beta                  88.212(3)
_cell_angle_gamma                 90
_cell_volume                      2221.0(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     295(2)
_cell_measurement_reflns_used     1461 
_cell_measurement_theta_min       2.98 
_cell_measurement_theta_max       18.50 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.165          
_exptl_crystal_F_000              848                
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.25 
_exptl_crystal_size_min           0.15 
_exptl_absorpt_coefficient_mu     0.163
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.7094
_exptl_absorpt_correction_T_max   0.8618   
_exptl_absorpt_process_details   
;
SHADE (Parsons, 2004)
SADABS (Sheldrick, 2012<i>a</i>)
;
 
_exptl_special_details
;
High-pressure crystallisation from a 0.8 M THF solution.
;
 
_diffrn_ambient_temperature       295(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker APEXII CCD area-detector'
_diffrn_measurement_method        '\w and \f scans' 
_diffrn_reflns_number             10422
_diffrn_reflns_av_unetI/netI      0.0277
_diffrn_reflns_av_R_equivalents   0.0378
_diffrn_reflns_limit_h_min        -21
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_k_min        -5
_diffrn_reflns_limit_k_max        6
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_theta_min          1.872
_diffrn_reflns_theta_max          20.827
_diffrn_reflns_theta_full         15.000
_diffrn_measured_fraction_theta_max   0.553
_diffrn_measured_fraction_theta_full  0.644
_diffrn_reflns_Laue_measured_fraction_max    0.553
_diffrn_reflns_Laue_measured_fraction_full   0.644
_diffrn_reflns_point_group_measured_fraction_max   0.553
_diffrn_reflns_point_group_measured_fraction_full  0.644
_reflns_number_total              1287
_reflns_number_gt                 974
_reflns_threshold_expression      'I > 2\s(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_refine_special_details
;

Refinement of F^2^ against ALL reflections. 
All non-H-atoms were refined with anisotropic thermal parameters with the
exception of the disordered 3-pentyl side chain.
Hydrogen atoms were placed in idealised positions and refined using a
riding model.
Site occupancy factors for disorderd groups were first refined and later
fixed to the refined values.
The newly implemented RIGU restraints were used during refinement.
Bond-distances and bond-angle restraints were also used during refinement.


The following is the output of checkCIF/PLATON routine on the .cif and .fcf
files:

REFNR01_ALERT_3_A  Ratio of reflections to parameters is < 6 for a
            centrosymmetric structure
            sine(theta)/lambda                0.5003
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   5.2963
THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5003
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 15.00 Deg. 
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.644 
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................  9.59  
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...   3.6 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H    Uiso(max)/Uiso(min) ..   4.2 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S1     --  C9      ..   5.5 su   
PLAT234_ALERT_4_C Large Hirshfeld Difference O3     --  C8      ..  0.16 Ang. 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for   C19      
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for    C7       
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............0.0098 Ang. 
High-pressure data, these alerts are not unusual and are to be ascribed to the
physical restrictions imposed by the pressure cell and limited access to
reciprocal space. Data to parameter ratio was actually increased to 6.1 with 
the use of restraints. Data collected from the crystal in two orientations were
merged together. 

PLAT157_ALERT_4_C Non-standard Monoclinic Beta Angle less 90 Deg     88.21 Deg. 
The non-standard setting was chosen to facilitate comparison with the
structure predicted by theory.
    
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......     4    
These correspond to disordered propyl and 3-pentyl side chains.     

PLAT031_ALERT_4_B Refined Extinction Parameter within Range ....2.333 Sigma 
The four strongest reflections show a systematic trend of Fo < Fc.
In view of this and of the crystal growth conditions we believe refinement 
of an extinction parameter is meaningful.
                                                                     
PLAT414_ALERT_2_C Short Intra D-H..H-X       H4     ..  H21A    ..  1.98 Ang. 
Noted, no action taken. These distances are not exceedingly short.
Some of these atoms are disorderd; it is possible that
this distance is an artifact of refinement. H-atoms were placed in 
calculated positions


;
 
_computing_data_collection        'APEX2 v2012.4-0'
_computing_cell_refinement        'APEX2 v2012.4-0'
_computing_data_reduction         'SAINT (Bruker, 2007)' 
_computing_structure_solution     'Sir92' 
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+2.1390P] where P=(Fo^2^+2Fc^2^)/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        0.0035(15)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          1287
_refine_ls_number_parameters      243
_refine_ls_number_restraints      199
_refine_ls_R_factor_all           0.0721
_refine_ls_R_factor_gt            0.0533
_refine_ls_wR_factor_ref          0.1554
_refine_ls_wR_factor_gt           0.1399
_refine_ls_goodness_of_fit_ref    1.047
_refine_ls_restrained_S_all       1.065
_refine_ls_shift/su_max           0.000
_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
S1 S 0.14876(6) 0.6201(3) 0.31386(16) 0.0825(14) Uani 1 1 d D . . . .
O2 O 0.28366(13) 0.6743(6) 0.3211(3) 0.063(2) Uani 1 1 d D . . . .
O3 O 0.0454(2) 0.6568(9) 0.1843(6) 0.109(4) Uani 1 1 d D . . . .
N4 N 0.24611(18) 0.7385(7) 0.1202(4) 0.051(3) Uani 1 1 d D . . . .
H4 H 0.2475 0.7295 0.0326 0.062 Uiso 1 1 calc R U . . .
C5A C 0.0586(4) 0.3714(13) 0.1371(8) 0.097(6) Uani 0.7 1 d D U P A 1
H5A H 0.0408 0.2882 0.1515 0.146 Uiso 0.7 1 calc R U P A 1
H5B H 0.1007 0.3622 0.1062 0.146 Uiso 0.7 1 calc R U P A 1
H5C H 0.0362 0.4164 0.0691 0.146 Uiso 0.7 1 calc R U P A 1
C6A C 0.0893(6) 0.3743(14) 0.3774(11) 0.147(7) Uani 0.7 1 d D U P A 1
H6A H 0.1061 0.4343 0.4406 0.220 Uiso 0.7 1 calc R U P A 1
H6B H 0.1219 0.3251 0.3352 0.220 Uiso 0.7 1 calc R U P A 1
H6C H 0.0612 0.3181 0.4256 0.220 Uiso 0.7 1 calc R U P A 1
C5B C 0.0946(14) 0.3348(18) 0.231(4) 0.175(13) Uani 0.3 1 d D U P A 2
H5D H 0.0728 0.2801 0.1704 0.262 Uiso 0.3 1 calc R U P A 2
H5E H 0.1044 0.2879 0.3123 0.262 Uiso 0.3 1 calc R U P A 2
H5F H 0.1318 0.3642 0.1863 0.262 Uiso 0.3 1 calc R U P A 2
C6B C 0.0209(9) 0.429(2) 0.4021(15) 0.092(11) Uani 0.3 1 d D U P A 2
H6D H 0.0448 0.4624 0.4752 0.138 Uiso 0.3 1 calc R U P A 2
H6E H 0.0128 0.3400 0.4177 0.138 Uiso 0.3 1 calc R U P A 2
H6F H -0.0172 0.4749 0.3988 0.138 Uiso 0.3 1 calc R U P A 2
C7 C 0.0558(3) 0.4453(11) 0.2694(6) 0.098(4) Uani 1 1 d D U . . .
H7A H 0.0125 0.4487 0.2996 0.117 Uiso 0.7 1 calc R U P A 1
H7B H 0.0229 0.4378 0.2037 0.117 Uiso 0.3 1 calc R U P A 2
C8 C 0.0763(3) 0.5805(10) 0.2463(7) 0.084(4) Uani 1 1 d D U . . .
C9 C 0.15718(17) 0.7825(6) 0.2725(4) 0.063(3) Uani 1 1 d DG U . . .
C10 C 0.11533(14) 0.8693(7) 0.3297(4) 0.077(4) Uani 1 1 d DG U . . .
H10 H 0.0852 0.8413 0.3923 0.092 Uiso 1 1 calc R U . . .
C11 C 0.11858(17) 0.9977(6) 0.2934(5) 0.086(4) Uani 1 1 d DG U . . .
H11 H 0.0906 1.0558 0.3317 0.104 Uiso 1 1 calc R U . . .
C12 C 0.1637(2) 1.0395(6) 0.1999(5) 0.090(3) Uani 1 1 d DG U . . .
H12 H 0.1659 1.1254 0.1756 0.108 Uiso 1 1 calc R U . . .
C13 C 0.20553(15) 0.9527(6) 0.1427(3) 0.069(3) Uani 1 1 d DG U . . .
H13 H 0.2357 0.9807 0.0801 0.082 Uiso 1 1 calc R U . . .
C14 C 0.20228(14) 0.8243(6) 0.1790(4) 0.058(3) Uani 1 1 d DG U . . .
C15 C 0.2855(2) 0.6708(8) 0.1945(5) 0.049(3) Uani 1 1 d D U . . .
C16 C 0.3325(2) 0.5858(8) 0.1156(5) 0.056(2) Uani 1 1 d D U . . .
C17 C 0.3588(3) 0.4860(9) 0.2098(5) 0.067(3) Uani 1 1 d D U . . .
H17A H 0.3936 0.4453 0.1629 0.081 Uiso 1 1 calc R U . . .
H17B H 0.3740 0.5287 0.2901 0.081 Uiso 1 1 calc R U . . .
C18 C 0.3137(3) 0.3833(10) 0.2560(6) 0.084(3) Uani 1 1 d D U . . .
H18A H 0.3348 0.3200 0.3099 0.101 Uiso 1 1 calc R U . . .
H18B H 0.2817 0.4214 0.3140 0.101 Uiso 1 1 calc R U . . .
C19 C 0.2850(3) 0.3184(12) 0.1362(8) 0.109(3) Uani 1 1 d D U . . .
H19A H 0.3160 0.2687 0.0865 0.131 Uiso 1 1 calc R U . . .
H19B H 0.2533 0.2600 0.1695 0.131 Uiso 1 1 calc R U . . .
C20 C 0.2573(3) 0.4137(11) 0.0405(7) 0.092(3) Uani 1 1 d D U . . .
H20A H 0.2223 0.4545 0.0863 0.110 Uiso 1 1 calc R U . . .
H20B H 0.2426 0.3691 -0.0392 0.110 Uiso 1 1 calc R U . . .
C21 C 0.3035(3) 0.5160(10) -0.0058(5) 0.076(3) Uani 1 1 d D U . . .
H21A H 0.2829 0.5782 -0.0623 0.091 Uiso 1 1 calc R U . . .
H21B H 0.3358 0.4763 -0.0617 0.091 Uiso 1 1 calc R U . . .
C22 C 0.3834(2) 0.6777(9) 0.0548(5) 0.069(3) Uani 1 1 d D U . . .
H22A H 0.4116 0.6267 -0.0014 0.083 Uiso 1 1 calc R U . . .
H22B H 0.3637 0.7376 -0.0057 0.083 Uiso 1 1 calc R U . . .
C23 C 0.4210(2) 0.7542(9) 0.1531(6) 0.069(3) Uani 1 1 d D U . . .
H23A H 0.3950 0.7624 0.2363 0.083 Uiso 0.8 1 calc R U P B 1
H23B H 0.4198 0.7014 0.2360 0.083 Uiso 0.2 1 calc R U P C 2
C24A C 0.4325(4) 0.8916(12) 0.1038(9) 0.094(3) Uiso 0.8 1 d D . P D 1
H24A H 0.4630 0.9290 0.1620 0.113 Uiso 0.8 1 calc R U P D 1
H24B H 0.4507 0.8870 0.0120 0.113 Uiso 0.8 1 calc R U P D 1
C25A C 0.3793(3) 0.9828(10) 0.0999(7) 0.110(3) Uiso 0.8 1 d D . P D 1
H25A H 0.3577 0.9826 0.1872 0.165 Uiso 0.8 1 calc R U P D 1
H25B H 0.3520 0.9566 0.0300 0.165 Uiso 0.8 1 calc R U P D 1
H25C H 0.3942 1.0674 0.0802 0.165 Uiso 0.8 1 calc R U P D 1
C24B C 0.3922(11) 0.8794(13) 0.2019(14) 0.057(7) Uiso 0.2 1 d D . P D 2
H24C H 0.3536 0.8587 0.2492 0.069 Uiso 0.2 1 calc R U P D 2
H24D H 0.4189 0.9156 0.2696 0.069 Uiso 0.2 1 calc R U P D 2
C25B C 0.3793(3) 0.9828(10) 0.0999(7) 0.110(3) Uiso 0.2 1 d D . P D 2
H25D H 0.3597 1.0537 0.1461 0.165 Uiso 0.2 1 calc R U P D 2
H25E H 0.3527 0.9500 0.0316 0.165 Uiso 0.2 1 calc R U P D 2
H25F H 0.4172 1.0107 0.0569 0.165 Uiso 0.2 1 calc R U P D 2
C26A C 0.4804(3) 0.6952(15) 0.1996(8) 0.108(3) Uiso 0.8 1 d D . P D 1
H26A H 0.4962 0.7470 0.2730 0.130 Uiso 0.8 1 calc R U P D 1
H26B H 0.4716 0.6109 0.2368 0.130 Uiso 0.8 1 calc R U P D 1
C27A C 0.5295(3) 0.6828(14) 0.0887(8) 0.105(3) Uiso 0.8 1 d D . P D 1
H27A H 0.5625 0.6310 0.1211 0.157 Uiso 0.8 1 calc R U P D 1
H27B H 0.5449 0.7661 0.0645 0.157 Uiso 0.8 1 calc R U P D 1
H27C H 0.5125 0.6432 0.0096 0.157 Uiso 0.8 1 calc R U P D 1
C26B C 0.4866(7) 0.735(5) 0.096(2) 0.086(11) Uiso 0.2 1 d D . P D 2
H26C H 0.4869 0.6578 0.0419 0.104 Uiso 0.2 1 calc R U P D 2
H26D H 0.4956 0.8056 0.0340 0.104 Uiso 0.2 1 calc R U P D 2
C27B C 0.5391(9) 0.726(5) 0.193(3) 0.076(9) Uiso 0.2 1 d D . P D 2
H27D H 0.5772 0.7397 0.1426 0.113 Uiso 0.2 1 calc R U P D 2
H27E H 0.5392 0.6431 0.2343 0.113 Uiso 0.2 1 calc R U P D 2
H27F H 0.5343 0.7904 0.2626 0.113 Uiso 0.2 1 calc R U P D 2
 
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
S1 0.0605(11) 0.099(4) 0.0881(12) 0.0108(15) -0.0037(7) -0.0055(12)
O2 0.057(2) 0.085(9) 0.048(2) -0.009(3) -0.0015(15) 0.004(2)
O3 0.091(4) 0.090(13) 0.148(4) -0.002(5) -0.041(3) -0.002(4)
N4 0.057(3) 0.050(10) 0.047(2) -0.002(3) -0.003(2) 0.010(3)
C5A 0.086(6) 0.116(19) 0.089(5) -0.034(7) 0.000(5) -0.013(7)
C6A 0.199(12) 0.11(2) 0.132(8) -0.017(10) -0.058(8) -0.010(11)
C5B 0.178(18) 0.153(18) 0.191(18) -0.011(13) 0.052(14) 0.022(13)
C6B 0.090(12) 0.10(3) 0.088(9) -0.004(12) 0.014(8) -0.016(14)
C7 0.093(5) 0.110(14) 0.090(4) -0.017(6) 0.008(3) -0.023(5)
C8 0.067(5) 0.101(15) 0.082(4) -0.022(6) 0.001(3) -0.010(5)
C9 0.054(3) 0.061(10) 0.073(3) 0.003(4) 0.000(2) -0.005(4)
C10 0.060(3) 0.068(11) 0.102(4) -0.014(5) 0.010(3) 0.000(4)
C11 0.066(3) 0.064(12) 0.129(5) -0.017(6) 0.004(3) 0.003(4)
C12 0.070(4) 0.073(11) 0.127(5) -0.009(5) -0.006(3) -0.001(4)
C13 0.063(3) 0.062(10) 0.080(4) 0.002(5) 0.000(3) -0.007(4)
C14 0.049(3) 0.068(10) 0.057(3) 0.002(4) -0.007(2) -0.005(4)
C15 0.047(3) 0.046(9) 0.053(3) -0.003(4) 0.001(3) -0.008(3)
C16 0.052(3) 0.064(7) 0.051(3) 0.001(3) 0.001(2) 0.007(3)
C17 0.078(4) 0.063(8) 0.061(3) 0.004(4) 0.000(3) 0.017(4)
C18 0.102(4) 0.064(10) 0.087(4) 0.010(5) 0.007(3) 0.009(5)
C19 0.113(5) 0.087(10) 0.128(5) -0.010(6) -0.005(4) -0.007(5)
C20 0.095(4) 0.081(10) 0.100(4) -0.024(5) -0.011(3) -0.007(5)
C21 0.081(4) 0.083(9) 0.063(3) -0.015(4) -0.002(3) 0.016(4)
C22 0.062(3) 0.085(9) 0.060(3) 0.010(4) 0.008(2) 0.008(4)
C23 0.047(3) 0.084(11) 0.075(3) 0.016(5) 0.001(3) 0.004(4)
 
_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
S1 C9 1.754(6) . ?
S1 C8 1.777(7) . ?
O2 C15 1.236(5) . ?
O3 C8 1.217(9) . ?
N4 C15 1.343(7) . ?
N4 C14 1.418(6) . ?
C5A C7 1.505(8) . ?
C6A C7 1.497(8) . ?
C5B C7 1.471(9) . ?
C6B C7 1.491(8) . ?
C7 C8 1.497(9) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C15 C16 1.542(9) . ?
C16 C17 1.516(10) . ?
C16 C21 1.544(8) . ?
C16 C22 1.569(9) . ?
C17 C18 1.515(11) . ?
C18 C19 1.505(10) . ?
C19 C20 1.504(12) . ?
C20 C21 1.527(11) . ?
C22 C23 1.509(8) . ?
C23 C26A 1.517(10) . ?
C23 C24B 1.521(10) . ?
C23 C26B 1.529(18) . ?
C23 C24A 1.532(12) . ?
C24A C25A 1.501(8) . ?
C26A C27A 1.504(4) . ?
C26B C27B 1.505(7) . ?
 
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
C9 S1 C8 103.1(4) . . ?
C15 N4 C14 123.2(4) . . ?
C5B C7 C6B 113.8(11) . . ?
C5B C7 C8 122.5(11) . . ?
C6B C7 C8 112.3(10) . . ?
C6A C7 C8 115.1(8) . . ?
C6A C7 C5A 110.0(9) . . ?
C8 C7 C5A 110.6(7) . . ?
O3 C8 C7 121.8(8) . . ?
O3 C8 S1 122.9(8) . . ?
C7 C8 S1 115.3(6) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 S1 118.5(3) . . ?
C14 C9 S1 121.5(3) . . ?
C11 C10 C9 120.0 . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 N4 118.6(4) . . ?
C9 C14 N4 121.4(4) . . ?
O2 C15 N4 121.6(5) . . ?
O2 C15 C16 121.2(6) . . ?
N4 C15 C16 117.3(4) . . ?
C17 C16 C15 110.5(4) . . ?
C17 C16 C21 108.2(7) . . ?
C15 C16 C21 112.0(4) . . ?
C17 C16 C22 112.0(5) . . ?
C15 C16 C22 106.6(6) . . ?
C21 C16 C22 107.5(4) . . ?
C18 C17 C16 114.5(5) . . ?
C19 C18 C17 111.6(6) . . ?
C20 C19 C18 111.6(9) . . ?
C19 C20 C21 112.0(7) . . ?
C20 C21 C16 112.7(5) . . ?
C23 C22 C16 118.3(4) . . ?
C22 C23 C26A 117.4(8) . . ?
C22 C23 C24B 115.4(10) . . ?
C22 C23 C26B 102.8(13) . . ?
C24B C23 C26B 127(2) . . ?
C22 C23 C24A 112.5(6) . . ?
C26A C23 C24A 110.0(7) . . ?
C25A C24A C23 118.9(7) . . ?
C27A C26A C23 114.4(7) . . ?
C27B C26B C23 120.1(17) . . ?
 
_refine_diff_density_max    0.174
_refine_diff_density_min   -0.177
_refine_diff_density_rms    0.032