
data_4dq
  
_audit_creation_method            'SHELXL-2017/1' 
_shelx_SHELXL_version_number      '2017/1' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C23 H21 N O2' 
_chemical_formula_sum 
 'C23 H21 N O2' 
_chemical_formula_weight          343.41 
  
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' 
  
_space_group_crystal_system       monoclinic 
_space_group_IT_number            4 
_space_group_name_H-M_alt         'P 21' 
_space_group_name_Hall            'P 2yb' 
  
_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' 
  
_cell_length_a                    5.66625(19) 
_cell_length_b                    18.3197(5) 
_cell_length_c                    17.6253(6) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90.314(3) 
_cell_angle_gamma                 90 
_cell_volume                      1829.55(10) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     3031 
_cell_measurement_theta_min       2.5760 
_cell_measurement_theta_max       26.7550 
  
_exptl_crystal_description        blocks 
_exptl_crystal_colour             Colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.247 
_exptl_crystal_F_000              728 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.459 
_exptl_crystal_size_mid           0.265 
_exptl_crystal_size_min           0.063 
_exptl_absorpt_coefficient_mu     0.079 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.982 
_exptl_absorpt_correction_T_max   0.995 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    'Enhance (Mo) X-ray Source' 
_diffrn_measurement_device_type   'Agilent Xcalibur 3 E' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  16.0382 
_diffrn_reflns_number             10599 
_diffrn_reflns_av_unetI/netI      0.0493 
_diffrn_reflns_av_R_equivalents   0.0226 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -24 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          2.506 
_diffrn_reflns_theta_max          28.277 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.850 
_diffrn_measured_fraction_theta_full  0.998 
_diffrn_reflns_Laue_measured_fraction_max    0.850 
_diffrn_reflns_Laue_measured_fraction_full   0.998 
_diffrn_reflns_point_group_measured_fraction_max   0.689 
_diffrn_reflns_point_group_measured_fraction_full  0.850 
_reflns_number_total              6266 
_reflns_number_gt                 5285 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.572 
_reflns_Friedel_fraction_max      0.517 
_reflns_Friedel_fraction_full     0.692 
  
_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, Rigaku OD' 
_computing_cell_refinement        'CrysAlisPro, Rigaku OD' 
_computing_data_reduction         'CrysAlisPro, Rigaku OD' 
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)' 
_computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)' 
_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)+(0.0287P)²+0.0748P] 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      'SHELXL-2017/1 (Sheldrick 2017)' 
_refine_ls_extinction_coef        0.0109(9) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1732 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
; 
_refine_ls_abs_structure_Flack    0.2(7) 
_chemical_absolute_configuration  unk 
_refine_ls_number_reflns          6266 
_refine_ls_number_parameters      494 
_refine_ls_number_restraints      41 
_refine_ls_R_factor_all           0.0544 
_refine_ls_R_factor_gt            0.0421 
_refine_ls_wR_factor_ref          0.0791 
_refine_ls_wR_factor_gt           0.0743 
_refine_ls_goodness_of_fit_ref    1.046 
_refine_ls_restrained_S_all       1.044 
_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 
N1A N 0.9217(4) 0.69004(11) 0.54532(12) 0.0272(5) Uani 1 1 d . . . . . 
C2A C 0.9743(5) 0.66050(14) 0.46940(15) 0.0259(6) Uani 1 1 d . . . . . 
H2A H 1.115596 0.627822 0.468381 0.031 Uiso 1 1 calc R U . . . 
C3A C 0.7731(5) 0.63112(14) 0.51700(15) 0.0268(6) Uani 1 1 d . . . . . 
H3A H 0.611652 0.646163 0.499977 0.032 Uiso 1 1 calc R U . . . 
C4A C 0.8317(5) 0.76040(14) 0.55913(14) 0.0250(6) Uani 1 1 d . . . . . 
C5A C 0.6176(5) 0.76927(14) 0.59583(15) 0.0276(6) Uani 1 1 d . . . . . 
H5A H 0.520947 0.727946 0.605376 0.033 Uiso 1 1 calc R U . . . 
C6A C 0.5438(5) 0.83771(14) 0.61864(15) 0.0276(6) Uani 1 1 d . . . . . 
H6A H 0.398089 0.843011 0.644445 0.033 Uiso 1 1 calc R U . . . 
C7A C 0.6819(5) 0.89892(15) 0.60399(15) 0.0259(6) Uani 1 1 d . . . . . 
C8A C 0.8927(5) 0.89024(15) 0.56468(16) 0.0305(7) Uani 1 1 d . . . . . 
H8A H 0.985882 0.931895 0.553258 0.037 Uiso 1 1 calc R U . . . 
C9A C 0.9684(5) 0.82189(14) 0.54204(16) 0.0300(7) Uani 1 1 d . . . . . 
H9A H 1.112150 0.816676 0.515071 0.036 Uiso 1 1 calc R U . . . 
C10A C 0.6090(5) 0.97267(15) 0.62826(16) 0.0293(7) Uani 1 1 d . . . . . 
O10A O 0.7179(4) 1.02820(10) 0.61388(12) 0.0408(5) Uani 1 1 d . . . . . 
O11A O 0.4059(4) 0.97263(10) 0.66671(11) 0.0361(5) Uani 1 1 d . . . . . 
C12A C 0.3100(6) 1.04381(15) 0.68707(18) 0.0397(8) Uani 1 1 d . . . . . 
H12A H 0.137967 1.039173 0.695328 0.048 Uiso 1 1 calc R U . . . 
H12B H 0.334226 1.078137 0.644442 0.048 Uiso 1 1 calc R U . . . 
C13A C 0.4231(6) 1.07445(16) 0.75724(17) 0.0421(8) Uani 1 1 d . . . . . 
H13A H 0.592488 1.081095 0.748617 0.063 Uiso 1 1 calc R U . . . 
H13B H 0.399745 1.040641 0.799627 0.063 Uiso 1 1 calc R U . . . 
H13C H 0.351125 1.121640 0.769345 0.063 Uiso 1 1 calc R U . . . 
C14A C 0.9357(5) 0.70170(13) 0.39744(16) 0.0243(6) Uani 1 1 d . . . . . 
C15A C 0.7384(5) 0.74554(15) 0.38284(16) 0.0289(6) Uani 1 1 d . . . . . 
H15A H 0.620392 0.751265 0.420462 0.035 Uiso 1 1 calc R U . . . 
C16A C 0.7149(5) 0.78072(15) 0.31331(16) 0.0323(7) Uani 1 1 d . . . . . 
H16A H 0.580864 0.810604 0.303868 0.039 Uiso 1 1 calc R U . . . 
C17A C 0.8836(5) 0.77276(14) 0.25795(16) 0.0330(7) Uani 1 1 d . . . . . 
H17A H 0.866262 0.796919 0.210550 0.040 Uiso 1 1 calc R U . . . 
C18A C 1.0784(5) 0.72923(14) 0.27203(17) 0.0341(7) Uani 1 1 d . . . . . 
H18A H 1.194819 0.723074 0.233967 0.041 Uiso 1 1 calc R U . . . 
C19A C 1.1043(5) 0.69482(14) 0.34099(16) 0.0293(7) Uani 1 1 d . . . . . 
H19A H 1.240382 0.665753 0.350168 0.035 Uiso 1 1 calc R U . . . 
C20A C 0.7856(5) 0.55955(14) 0.55680(15) 0.0281(6) Uani 1 1 d . . . . . 
C21A C 0.9766(6) 0.54178(16) 0.60316(18) 0.0406(8) Uani 1 1 d . . . . . 
H21A H 1.100891 0.575927 0.610297 0.049 Uiso 1 1 calc R U . . . 
C22A C 0.9863(6) 0.47454(18) 0.6390(2) 0.0480(9) Uani 1 1 d . . . . . 
H22A H 1.117721 0.462945 0.670408 0.058 Uiso 1 1 calc R U . . . 
C23A C 0.8083(6) 0.42442(17) 0.62956(19) 0.0454(9) Uani 1 1 d . . . . . 
H23A H 0.816391 0.378412 0.654298 0.054 Uiso 1 1 calc R U . . . 
C24A C 0.6177(6) 0.44148(15) 0.58387(18) 0.0399(8) Uani 1 1 d . . . . . 
H24A H 0.494008 0.407056 0.576990 0.048 Uiso 1 1 calc R U . . . 
C25A C 0.6061(5) 0.50874(15) 0.54797(16) 0.0327(7) Uani 1 1 d . . . . . 
H25A H 0.473513 0.520155 0.516944 0.039 Uiso 1 1 calc R U . . . 
N1B N 0.0993(4) 0.72672(11) 0.05292(12) 0.0263(5) Uani 1 1 d . . . . . 
C2B C 0.0481(5) 0.70188(14) -0.02531(15) 0.0270(6) Uani 1 1 d . . . . . 
H2B H -0.083492 0.665619 -0.028305 0.032 Uiso 1 1 calc R U . . . 
C3B C 0.2607(5) 0.67424(13) 0.01854(15) 0.0258(6) Uani 1 1 d . . . . . 
H3B H 0.417029 0.694086 0.002404 0.031 Uiso 1 1 calc R U . . . 
C4B C 0.1686(5) 0.79818(14) 0.07181(15) 0.0236(6) Uani 1 1 d . . . . . 
C5B C 0.3789(5) 0.81024(14) 0.11150(15) 0.0267(6) Uani 1 1 d . . . . . 
H5B H 0.484534 0.770906 0.120686 0.032 Uiso 1 1 calc R U . . . 
C6B C 0.4333(5) 0.87949(14) 0.13743(16) 0.0296(7) Uani 1 1 d . . . . . 
H6B H 0.575732 0.887264 0.164968 0.036 Uiso 1 1 calc R U . . . 
C7B C 0.2825(5) 0.93781(14) 0.12372(15) 0.0272(6) Uani 1 1 d D . . . . 
C8B C 0.0735(5) 0.92569(14) 0.08344(16) 0.0288(7) Uani 1 1 d . . . . . 
H8B H -0.030797 0.965208 0.073520 0.035 Uiso 1 1 calc R U . . . 
C9B C 0.0173(5) 0.85645(14) 0.05788(15) 0.0281(6) Uani 1 1 d . . . . . 
H9B H -0.125578 0.848645 0.030625 0.034 Uiso 1 1 calc R U . . . 
C10B C 0.3479(14) 1.0139(3) 0.1448(4) 0.0307(16) Uani 0.784(6) 1 d D U P A 1 
O10B O 0.222(3) 1.0659(5) 0.1319(8) 0.037(2) Uani 0.784(6) 1 d D U P A 1 
O11B O 0.5631(5) 1.01784(13) 0.17801(19) 0.0359(10) Uani 0.784(6) 1 d D U P A 1 
C12B C 0.6531(8) 1.0911(2) 0.1933(3) 0.0425(12) Uani 0.784(6) 1 d D U P A 1 
H12C H 0.615997 1.123174 0.149647 0.051 Uiso 0.784(6) 1 calc R U P A 1 
H12D H 0.826913 1.089008 0.198950 0.051 Uiso 0.784(6) 1 calc R U P A 1 
C13B C 0.5480(9) 1.1230(3) 0.2640(3) 0.0489(14) Uani 0.784(6) 1 d D U P A 1 
H13D H 0.379331 1.132076 0.255784 0.073 Uiso 0.784(6) 1 calc R U P A 1 
H13E H 0.627481 1.169086 0.276231 0.073 Uiso 0.784(6) 1 calc R U P A 1 
H13F H 0.568597 1.088702 0.306212 0.073 Uiso 0.784(6) 1 calc R U P A 1 
C10" C 0.312(5) 1.0126(12) 0.1551(16) 0.052(10) Uiso 0.216(6) 1 d D U P A 2 
O10" O 0.235(11) 1.070(2) 0.129(3) 0.053(10) Uiso 0.216(6) 1 d D U P A 2 
O11" O 0.455(2) 1.0106(5) 0.2173(6) 0.035(3) Uiso 0.216(6) 1 d D U P A 2 
C12" C 0.495(3) 1.0809(8) 0.2548(9) 0.040(4) Uiso 0.216(6) 1 d D U P A 2 
H12E H 0.535560 1.072832 0.308831 0.048 Uiso 0.216(6) 1 calc R U P A 2 
H12F H 0.348850 1.110490 0.252448 0.048 Uiso 0.216(6) 1 calc R U P A 2 
C13" C 0.689(3) 1.1206(11) 0.2170(12) 0.056(6) Uiso 0.216(6) 1 d D U P A 2 
H13G H 0.651503 1.126871 0.163068 0.084 Uiso 0.216(6) 1 calc R U P A 2 
H13H H 0.836076 1.092671 0.222213 0.084 Uiso 0.216(6) 1 calc R U P A 2 
H13I H 0.709405 1.168642 0.240712 0.084 Uiso 0.216(6) 1 calc R U P A 2 
C14B C 0.0661(5) 0.74899(13) -0.09408(15) 0.0253(6) Uani 1 1 d . . . . . 
C15B C 0.2509(5) 0.79643(14) -0.10889(16) 0.0287(7) Uani 1 1 d . . . . . 
H15B H 0.376697 0.800852 -0.073325 0.034 Uiso 1 1 calc R U . . . 
C16B C 0.2545(5) 0.83766(15) -0.17524(16) 0.0316(7) Uani 1 1 d . . . . . 
H16B H 0.382475 0.869781 -0.184868 0.038 Uiso 1 1 calc R U . . . 
C17B C 0.0719(5) 0.83182(15) -0.22695(16) 0.0352(7) Uani 1 1 d . . . . . 
H17B H 0.073312 0.860180 -0.272072 0.042 Uiso 1 1 calc R U . . . 
C18B C -0.1120(6) 0.78484(15) -0.21304(16) 0.0367(8) Uani 1 1 d . . . . . 
H18B H -0.237157 0.780552 -0.248865 0.044 Uiso 1 1 calc R U . . . 
C19B C -0.1160(5) 0.74370(14) -0.14705(16) 0.0312(7) Uani 1 1 d . . . . . 
H19B H -0.244416 0.711591 -0.137902 0.037 Uiso 1 1 calc R U . . . 
C20B C 0.2629(5) 0.59836(13) 0.04907(15) 0.0246(6) Uani 1 1 d . . . . . 
C21B C 0.0790(5) 0.57249(15) 0.09347(16) 0.0331(7) Uani 1 1 d . . . . . 
H21B H -0.044905 0.604483 0.107819 0.040 Uiso 1 1 calc R U . . . 
C22B C 0.0754(5) 0.50050(15) 0.11687(18) 0.0362(7) Uani 1 1 d . . . . . 
H22B H -0.051470 0.483305 0.147023 0.043 Uiso 1 1 calc R U . . . 
C23B C 0.2546(5) 0.45334(15) 0.09678(16) 0.0330(7) Uani 1 1 d . . . . . 
H23B H 0.250927 0.403805 0.112681 0.040 Uiso 1 1 calc R U . . . 
C24B C 0.4391(5) 0.47879(15) 0.05343(16) 0.0332(7) Uani 1 1 d . . . . . 
H24B H 0.563316 0.446717 0.039554 0.040 Uiso 1 1 calc R U . . . 
C25B C 0.4438(5) 0.55112(14) 0.03000(16) 0.0297(7) Uani 1 1 d . . . . . 
H25B H 0.572294 0.568348 0.000607 0.036 Uiso 1 1 calc R U . . . 
  
  
_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 
N1A C4A 1.408(3) . ? 
N1A C3A 1.456(3) . ? 
N1A C2A 1.475(3) . ? 
C2A C14A 1.491(4) . ? 
C2A C3A 1.518(4) . ? 
C3A C20A 1.488(4) . ? 
C4A C5A 1.387(4) . ? 
C4A C9A 1.401(4) . ? 
C5A C6A 1.382(4) . ? 
C6A C7A 1.392(4) . ? 
C7A C8A 1.393(4) . ? 
C7A C10A 1.477(4) . ? 
C8A C9A 1.383(4) . ? 
C10A O10A 1.217(3) . ? 
C10A O11A 1.339(3) . ? 
O11A C12A 1.458(3) . ? 
C12A C13A 1.499(4) . ? 
C14A C19A 1.389(4) . ? 
C14A C15A 1.399(4) . ? 
C15A C16A 1.390(4) . ? 
C16A C17A 1.377(4) . ? 
C17A C18A 1.383(4) . ? 
C18A C19A 1.376(4) . ? 
C20A C25A 1.387(4) . ? 
C20A C21A 1.391(4) . ? 
C21A C22A 1.385(4) . ? 
C22A C23A 1.373(4) . ? 
C23A C24A 1.380(4) . ? 
C24A C25A 1.386(4) . ? 
N1B C4B 1.406(3) . ? 
N1B C3B 1.461(3) . ? 
N1B C2B 1.479(3) . ? 
C2B C14B 1.492(4) . ? 
C2B C3B 1.515(4) . ? 
C3B C20B 1.491(3) . ? 
C4B C9B 1.390(4) . ? 
C4B C5B 1.396(4) . ? 
C5B C6B 1.383(4) . ? 
C6B C7B 1.389(4) . ? 
C7B C8B 1.395(4) . ? 
C7B C10" 1.49(2) . ? 
C7B C10B 1.489(5) . ? 
C8B C9B 1.383(4) . ? 
C10B O10B 1.212(6) . ? 
C10B O11B 1.351(6) . ? 
O11B C12B 1.460(5) . ? 
C12B C13B 1.503(6) . ? 
C10" O10" 1.22(2) . ? 
C10" O11" 1.36(2) . ? 
O11" C12" 1.465(16) . ? 
C12" C13" 1.482(18) . ? 
C14B C15B 1.387(4) . ? 
C14B C19B 1.391(4) . ? 
C15B C16B 1.392(4) . ? 
C16B C17B 1.379(4) . ? 
C17B C18B 1.375(4) . ? 
C18B C19B 1.386(4) . ? 
C20B C25B 1.384(4) . ? 
C20B C21B 1.390(4) . ? 
C21B C22B 1.382(4) . ? 
C22B C23B 1.381(4) . ? 
C23B C24B 1.379(4) . ? 
C24B C25B 1.388(4) . ? 
  
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 
C4A N1A C3A 121.9(2) . . ? 
C4A N1A C2A 124.6(2) . . ? 
C3A N1A C2A 62.37(17) . . ? 
N1A C2A C14A 123.8(2) . . ? 
N1A C2A C3A 58.17(17) . . ? 
C14A C2A C3A 122.9(2) . . ? 
N1A C3A C20A 117.8(2) . . ? 
N1A C3A C2A 59.46(17) . . ? 
C20A C3A C2A 122.6(2) . . ? 
C5A C4A C9A 119.5(2) . . ? 
C5A C4A N1A 120.4(2) . . ? 
C9A C4A N1A 119.9(3) . . ? 
C6A C5A C4A 120.6(2) . . ? 
C5A C6A C7A 120.4(3) . . ? 
C6A C7A C8A 119.0(2) . . ? 
C6A C7A C10A 121.6(3) . . ? 
C8A C7A C10A 119.4(2) . . ? 
C9A C8A C7A 121.0(3) . . ? 
C8A C9A C4A 119.6(3) . . ? 
O10A C10A O11A 123.0(3) . . ? 
O10A C10A C7A 124.1(3) . . ? 
O11A C10A C7A 112.9(2) . . ? 
C10A O11A C12A 116.5(2) . . ? 
O11A C12A C13A 112.3(2) . . ? 
C19A C14A C15A 118.2(2) . . ? 
C19A C14A C2A 117.7(2) . . ? 
C15A C14A C2A 124.1(3) . . ? 
C16A C15A C14A 120.0(3) . . ? 
C17A C16A C15A 120.8(3) . . ? 
C16A C17A C18A 119.4(3) . . ? 
C19A C18A C17A 120.2(3) . . ? 
C18A C19A C14A 121.4(3) . . ? 
C25A C20A C21A 118.5(3) . . ? 
C25A C20A C3A 120.4(2) . . ? 
C21A C20A C3A 121.2(3) . . ? 
C22A C21A C20A 120.3(3) . . ? 
C23A C22A C21A 120.8(3) . . ? 
C22A C23A C24A 119.4(3) . . ? 
C23A C24A C25A 120.2(3) . . ? 
C24A C25A C20A 120.8(3) . . ? 
C4B N1B C3B 122.4(2) . . ? 
C4B N1B C2B 124.1(2) . . ? 
C3B N1B C2B 62.02(17) . . ? 
N1B C2B C14B 124.4(2) . . ? 
N1B C2B C3B 58.40(16) . . ? 
C14B C2B C3B 123.4(2) . . ? 
N1B C3B C20B 117.9(2) . . ? 
N1B C3B C2B 59.57(17) . . ? 
C20B C3B C2B 120.1(2) . . ? 
C9B C4B C5B 119.4(2) . . ? 
C9B C4B N1B 120.1(2) . . ? 
C5B C4B N1B 120.2(2) . . ? 
C6B C5B C4B 119.9(2) . . ? 
C5B C6B C7B 120.8(3) . . ? 
C6B C7B C8B 119.1(2) . . ? 
C6B C7B C10" 125.2(10) . . ? 
C8B C7B C10" 115.4(10) . . ? 
C6B C7B C10B 121.6(3) . . ? 
C8B C7B C10B 119.1(3) . . ? 
C9B C8B C7B 120.3(2) . . ? 
C8B C9B C4B 120.4(3) . . ? 
O10B C10B O11B 124.7(7) . . ? 
O10B C10B C7B 122.9(7) . . ? 
O11B C10B C7B 112.4(4) . . ? 
C10B O11B C12B 116.3(3) . . ? 
O11B C12B C13B 111.8(4) . . ? 
O10" C10" O11" 122(3) . . ? 
O10" C10" C7B 128(3) . . ? 
O11" C10" C7B 109.8(17) . . ? 
C10" O11" C12" 115.3(12) . . ? 
O11" C12" C13" 110.0(15) . . ? 
C15B C14B C19B 118.4(3) . . ? 
C15B C14B C2B 124.8(2) . . ? 
C19B C14B C2B 116.8(2) . . ? 
C14B C15B C16B 120.8(3) . . ? 
C17B C16B C15B 119.9(3) . . ? 
C18B C17B C16B 119.8(3) . . ? 
C17B C18B C19B 120.4(3) . . ? 
C18B C19B C14B 120.6(3) . . ? 
C25B C20B C21B 118.8(2) . . ? 
C25B C20B C3B 120.0(3) . . ? 
C21B C20B C3B 121.1(2) . . ? 
C22B C21B C20B 120.4(3) . . ? 
C23B C22B C21B 120.5(3) . . ? 
C24B C23B C22B 119.4(3) . . ? 
C23B C24B C25B 120.2(3) . . ? 
C20B C25B C24B 120.6(3) . . ? 
  
_refine_diff_density_max    0.148 
_refine_diff_density_min   -0.160 
_refine_diff_density_rms    0.035 
  
  
  
#===END
