data_18068 
_audit_creation_date        "2018-06-29"
_audit_creation_method CRYSTALS_ver_14.61_build_6236 

_oxford_structure_analysis_title  'mo_18068_0m in P2(1)/n'
_chemical_name_systematic         ?
_chemical_melting_point           ?
_cell_length_a                    11.3197(3)
_cell_length_b                    15.6008(4)
_cell_length_c                    16.3530(5)
_cell_angle_alpha                 90
_cell_angle_beta                  102.4922(14)
_cell_angle_gamma                 90
_cell_volume                      2819.51(14)
 
_symmetry_cell_setting            'monoclinic' 
_symmetry_space_group_name_H-M    'P 21/n ' 
_symmetry_space_group_name_Hall   ? 
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
 'x+1/2,-y+1/2,z+1/2'
 '-x+1/2,y+1/2,-z+1/2'

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source  
 C       0.0033   0.0016   2.3100  20.8439   1.0200  10.2075   1.5886   0.5687
   0.8650  51.6512   0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 H       0.0000   0.0000   0.4930  10.5109   0.3229  26.1257   0.1402   3.1424
   0.0408  57.7998   0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 O       0.0106   0.0060   3.0485  13.2771   2.2868   5.7011   1.5463   0.3239
   0.8670  32.9089   0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 
 
_cell_formula_units_Z                    8

# Given Formula = C19 H14 O3 
# Dc =      1.37 Fooo =   1216.00 Mu =      0.92 M =    290.32
# Found Formula = C19 H14 O3 
# Dc =      1.37 FOOO =   1216.00 Mu =      0.92 M =    290.32

_chemical_formula_sum             'C19 H14 O3'
_chemical_formula_moiety          'C19 H14 O3'
_chemical_compound_source                ?
_chemical_formula_weight            290.32
 
 
_cell_measurement_reflns_used         9963
_cell_measurement_theta_min              2
_cell_measurement_theta_max             29
_cell_measurement_temperature          293
 
_exptl_crystal_description        'block fragment' 
_exptl_crystal_colour             'yellow' 
_exptl_crystal_size_min           0.100 
_exptl_crystal_size_mid           0.150 
_exptl_crystal_size_max           0.200 
 
_exptl_crystal_density_diffrn     1.368 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     'not measured' 
# Non-dispersive F(000): 
_exptl_crystal_F_000              1216 
_exptl_absorpt_coefficient_mu     0.092 
 
# Sheldrick geometric approximatio 0.99 0.99 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_process_details    'SADABS (Siemens, 1996)' 
_exptl_absorpt_correction_T_min   0.99 
_exptl_absorpt_correction_T_max   0.99 
_diffrn_measurement_device_type   'Bruker Kappa Apex2' 
_diffrn_measurement_device        'Area' 
_diffrn_radiation_monochromator   'graphite' 
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength           0.71073
_diffrn_measurement_method        'φ & ω scans' 
 
# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection        'Apex2 (Bruker AXS, 2006)' 
_computing_cell_refinement        'Apex2 (Bruker AXS, 2006)' 
_computing_data_reduction         'Apex2 (Bruker AXS, 2006)' 
_computing_structure_solution     'Superflip (Palatinus & Chapuis, 2007)' 
_computing_structure_refinement   'CRYSTALS (Betteridge et al., 2003)' 
_computing_publication_material   'CRYSTALS (Betteridge et al., 2003)' 
_computing_molecular_graphics     'CAMERON (Watkin et al., 1996)' 
 
_diffrn_standards_interval_time   . 
_diffrn_standards_interval_count  . 
_diffrn_standards_number          0 
_diffrn_standards_decay_%         ? 
 
_diffrn_ambient_temperature        293
_diffrn_reflns_number             26790 
_reflns_number_total              7304 
_diffrn_reflns_av_R_equivalents   0.041 
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7304 
# Theoretical number of reflections is about 14648 
 
 
_diffrn_reflns_theta_min          1.825 
_diffrn_reflns_theta_max          28.754 
_diffrn_measured_fraction_theta_max 0.997 
 
_diffrn_reflns_theta_full         28.754 
_diffrn_measured_fraction_theta_full 0.997 
 
 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        22 
_reflns_limit_h_min               -15 
_reflns_limit_h_max               14 
_reflns_limit_k_min               0 
_reflns_limit_k_max               21 
_reflns_limit_l_min               0 
_reflns_limit_l_max               22 
 
_oxford_diffrn_Wilson_B_factor    0.00 
_oxford_diffrn_Wilson_scale       0.00 
 
_atom_sites_solution_primary      Other  #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens    difmap
 
_refine_diff_density_min          -0.37 
_refine_diff_density_max          0.36 
 
 
# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 
 
 
# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref     I>-3.0\s(I)
_refine_ls_number_reflns          7281 
_refine_ls_number_restraints      0 
_refine_ls_number_parameters      481 
_oxford_refine_ls_R_factor_ref    0.0667 
_refine_ls_wR_factor_ref          0.1099 
_refine_ls_goodness_of_fit_ref    0.9862 
_refine_ls_shift/su_max           0.0004017 
_refine_ls_shift/su_mean          0.0000439 
 
 
# The values computed with all filters except I/sigma 
_oxford_reflns_number_all         7282 
_refine_ls_R_factor_all           0.0667 
_refine_ls_wR_factor_all          0.1100 
 
# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression      I>2.0σ(I)
_reflns_number_gt                 5357 
_refine_ls_R_factor_gt            0.0437 
_refine_ls_wR_factor_gt           0.0971 
 
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration  '.' 
 
 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full
_refine_ls_hydrogen_treatment     refxyz         #undef, noref, refall,
                                                 # refxyz, refU, constr or mixed
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 0.90P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
# Insert your own references if required - in alphabetical order 
_publ_section_references 
; 
Betteridge, P.W., Carruthers, J.R., Cooper, R.I., 
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. 
 
Bruker Analytical X-ray Systems, Inc., 2006. Apex2, 
Version 2 User Manual, M86-E01078, Madison, WI. 
 
Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790. 
 
Siemens Industrial Automation, Inc (1996). 
SADABS: Area-Detector Absorption Correction;: Madison, WI. 
 
Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical 
Crystallography Laboratory, Oxford, UK. 
; 

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O1 O 0.38054(9) 0.54437(8) 0.56078(7) 0.0448 1.0000 Uani . . . . . . 
O2 O 0.33862(8) 0.45095(7) 0.65459(7) 0.0347 1.0000 Uani . . . . . . 
O3 O -0.22395(8) 0.52308(7) 0.66843(7) 0.0374 1.0000 Uani . . . . . . 
O4 O 0.38365(10) 0.37699(7) 0.95710(7) 0.0416 1.0000 Uani . . . . . . 
O5 O 0.52862(9) 0.37246(7) 0.88308(7) 0.0381 1.0000 Uani . . . . . . 
O6 O 0.33289(8) 0.11345(6) 0.57183(6) 0.0315 1.0000 Uani . . . . . . 
C1 C 0.30893(12) 0.51570(9) 0.59793(9) 0.0309 1.0000 Uani . . . . . . 
C2 C 0.18206(11) 0.53912(8) 0.59388(8) 0.0247 1.0000 Uani . . . . . . 
C3 C 0.11276(12) 0.59930(8) 0.54543(8) 0.0259 1.0000 Uani . . . . . . 
C4 C -0.00840(12) 0.60957(8) 0.55256(8) 0.0254 1.0000 Uani . . . . . . 
C5 C -0.08102(13) 0.67325(9) 0.50372(9) 0.0322 1.0000 Uani . . . . . . 
C6 C -0.19809(14) 0.68395(10) 0.50914(10) 0.0380 1.0000 Uani . . . . . . 
C7 C -0.24870(13) 0.63288(10) 0.56326(10) 0.0353 1.0000 Uani . . . . . . 
C8 C -0.18074(11) 0.57175(8) 0.61285(9) 0.0275 1.0000 Uani . . . . . . 
C9 C -0.05677(11) 0.55655(8) 0.60926(8) 0.0229 1.0000 Uani . . . . . . 
C10 C 0.01881(11) 0.49299(8) 0.65931(8) 0.0222 1.0000 Uani . . . . . . 
C11 C 0.13675(11) 0.48806(8) 0.64991(8) 0.0237 1.0000 Uani . . . . . . 
C12 C 0.23702(12) 0.42989(10) 0.69222(9) 0.0294 1.0000 Uani . . . . . . 
C13 C -0.01806(11) 0.43249(8) 0.72011(8) 0.0230 1.0000 Uani . . . . . . 
C14 C -0.10184(12) 0.36708(9) 0.69516(9) 0.0299 1.0000 Uani . . . . . . 
C15 C -0.13129(14) 0.31111(10) 0.75327(10) 0.0355 1.0000 Uani . . . . . . 
C16 C -0.07697(14) 0.31878(10) 0.83731(10) 0.0358 1.0000 Uani . . . . . . 
C17 C 0.00840(13) 0.38220(10) 0.86279(9) 0.0320 1.0000 Uani . . . . . . 
C18 C 0.03758(12) 0.43834(9) 0.80470(8) 0.0270 1.0000 Uani . . . . . . 
C19 C -0.34874(16) 0.53090(17) 0.66994(19) 0.0673 1.0000 Uani . . . . . . 
C101 C 0.41998(13) 0.34806(9) 0.89905(9) 0.0320 1.0000 Uani . . . . . . 
C102 C 0.36439(12) 0.28631(9) 0.83418(8) 0.0268 1.0000 Uani . . . . . . 
C103 C 0.25435(12) 0.24672(9) 0.82156(9) 0.0291 1.0000 Uani . . . . . . 
C104 C 0.21988(11) 0.19258(9) 0.75146(9) 0.0281 1.0000 Uani . . . . . . 
C105 C 0.10487(13) 0.15174(10) 0.73634(11) 0.0379 1.0000 Uani . . . . . . 
C106 C 0.06869(14) 0.10110(11) 0.66833(12) 0.0436 1.0000 Uani . . . . . . 
C107 C 0.14369(13) 0.08709(10) 0.61169(11) 0.0366 1.0000 Uani . . . . . . 
C108 C 0.25610(11) 0.12464(9) 0.62444(9) 0.0276 1.0000 Uani . . . . . . 
C109 C 0.29947(11) 0.17931(8) 0.69493(8) 0.0251 1.0000 Uani . . . . . . 
C110 C 0.41515(11) 0.22175(8) 0.71066(8) 0.0243 1.0000 Uani . . . . . . 
C111 C 0.44228(11) 0.27383(8) 0.77968(8) 0.0259 1.0000 Uani . . . . . . 
C112 C 0.55314(13) 0.32729(11) 0.81096(10) 0.0355 1.0000 Uani . . . . . . 
C113 C 0.50774(11) 0.21488(8) 0.65800(8) 0.0246 1.0000 Uani . . . . . . 
C114 C 0.58644(12) 0.14540(9) 0.66623(9) 0.0303 1.0000 Uani . . . . . . 
C115 C 0.67518(13) 0.14177(10) 0.61952(10) 0.0364 1.0000 Uani . . . . . . 
C116 C 0.68669(14) 0.20717(11) 0.56511(10) 0.0395 1.0000 Uani . . . . . . 
C117 C 0.61049(14) 0.27703(11) 0.55753(10) 0.0377 1.0000 Uani . . . . . . 
C118 C 0.52179(12) 0.28130(10) 0.60429(9) 0.0310 1.0000 Uani . . . . . . 
C119 C 0.29897(15) 0.05363(11) 0.50456(10) 0.0376 1.0000 Uani . . . . . . 
H31 H 0.1453(13) 0.6363(10) 0.5062(10) 0.0304 1.0000 Uiso . . . . . . 
H51 H -0.0452(14) 0.7079(11) 0.4652(11) 0.0384 1.0000 Uiso . . . . . . 
H61 H -0.2485(15) 0.7274(11) 0.4763(11) 0.0442 1.0000 Uiso . . . . . . 
H71 H -0.3333(15) 0.6401(10) 0.5672(10) 0.0411 1.0000 Uiso . . . . . . 
H121 H 0.2627(14) 0.4412(10) 0.7539(10) 0.0356 1.0000 Uiso . . . . . . 
H122 H 0.2172(14) 0.3687(11) 0.6822(10) 0.0356 1.0000 Uiso . . . . . . 
H141 H -0.1407(14) 0.3624(10) 0.6363(10) 0.0347 1.0000 Uiso . . . . . . 
H151 H -0.1927(15) 0.2676(11) 0.7333(10) 0.0404 1.0000 Uiso . . . . . . 
H161 H -0.0964(15) 0.2788(11) 0.8792(11) 0.0434 1.0000 Uiso . . . . . . 
H171 H 0.0472(14) 0.3865(10) 0.9207(10) 0.0366 1.0000 Uiso . . . . . . 
H181 H 0.0966(14) 0.4825(10) 0.8235(9) 0.0315 1.0000 Uiso . . . . . . 
H191 H -0.359(2) 0.4914(16) 0.7134(15) 0.0810 1.0000 Uiso . . . . . . 
H192 H -0.369(2) 0.5903(16) 0.6864(15) 0.0810 1.0000 Uiso . . . . . . 
H193 H -0.399(2) 0.5181(15) 0.6162(15) 0.0810 1.0000 Uiso . . . . . . 
H1031 H 0.2008(14) 0.2560(10) 0.8595(10) 0.0342 1.0000 Uiso . . . . . . 
H1051 H 0.0552(16) 0.1619(11) 0.7778(11) 0.0447 1.0000 Uiso . . . . . . 
H1061 H -0.0099(17) 0.0741(11) 0.6586(11) 0.0505 1.0000 Uiso . . . . . . 
H1071 H 0.1173(15) 0.0535(11) 0.5636(11) 0.0434 1.0000 Uiso . . . . . . 
H1121 H 0.6267(15) 0.2930(11) 0.8308(11) 0.0422 1.0000 Uiso . . . . . . 
H1122 H 0.5669(15) 0.3721(11) 0.7700(11) 0.0422 1.0000 Uiso . . . . . . 
H1141 H 0.5778(14) 0.1000(10) 0.7025(10) 0.0349 1.0000 Uiso . . . . . . 
H1151 H 0.7283(16) 0.0932(11) 0.6275(11) 0.0458 1.0000 Uiso . . . . . . 
H1161 H 0.7489(16) 0.2025(11) 0.5334(11) 0.0479 1.0000 Uiso . . . . . . 
H1171 H 0.6166(15) 0.3237(11) 0.5192(11) 0.0435 1.0000 Uiso . . . . . . 
H1181 H 0.4685(14) 0.3307(11) 0.5994(10) 0.0376 1.0000 Uiso . . . . . . 
H1191 H 0.3694(17) 0.0480(11) 0.4780(11) 0.0468 1.0000 Uiso . . . . . . 
H1192 H 0.2804(15) -0.0044(12) 0.5272(11) 0.0468 1.0000 Uiso . . . . . . 
H1193 H 0.2286(16) 0.0760(11) 0.4635(11) 0.0468 1.0000 Uiso . . . . . . 

_refine_ls_extinction_method 
    'None'
_oxford_refine_ls_scale 0.11447(4) 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
O1 . C1 . 1.1997(17)    yes
O2 . C1 . 1.3626(17)    yes
O2 . C12 . 1.4544(17)    yes
O3 . C8 . 1.3542(17)    yes
O3 . C19 . 1.4234(19)    yes
O4 . C101 . 1.2012(18)    yes
O5 . C101 . 1.3655(17)    yes
O5 . C112 . 1.4512(18)    yes
O6 . C108 . 1.3601(17)    yes
O6 . C119 . 1.4304(18)    yes
C1 . C2 . 1.4695(18)    yes
C2 . C3 . 1.3623(18)    yes
C2 . C11 . 1.3930(19)    yes
C3 . C4 . 1.4105(19)    yes
C3 . H31 . 0.991(16)    no
C4 . C5 . 1.4201(18)    yes
C4 . C9 . 1.4365(19)    yes
C5 . C6 . 1.357(2)    yes
C5 . H51 . 0.982(17)    no
C6 . C7 . 1.402(2)    yes
C6 . H61 . 0.970(17)    no
C7 . C8 . 1.3744(19)    yes
C7 . H71 . 0.980(17)    no
C8 . C9 . 1.4368(18)    yes
C9 . C10 . 1.4430(17)    yes
C10 . C11 . 1.3787(17)    yes
C10 . C13 . 1.4943(18)    yes
C11 . C12 . 1.5003(17)    yes
C12 . H121 . 1.004(16)    no
C12 . H122 . 0.986(16)    no
C13 . C14 . 1.3928(18)    yes
C13 . C18 . 1.3934(18)    yes
C14 . C15 . 1.383(2)    yes
C14 . H141 . 0.971(16)    no
C15 . C16 . 1.384(2)    yes
C15 . H151 . 0.976(17)    no
C16 . C17 . 1.383(2)    yes
C16 . H161 . 0.986(18)    no
C17 . C18 . 1.384(2)    yes
C17 . H171 . 0.956(16)    no
C18 . H181 . 0.962(15)    no
C19 . H191 . 0.97(2)    no
C19 . H192 . 1.00(2)    no
C19 . H193 . 0.96(2)    no
C101 . C102 . 1.470(2)    yes
C102 . C103 . 1.3655(19)    yes
C102 . C111 . 1.3962(19)    yes
C103 . C104 . 1.409(2)    yes
C103 . H1031 . 0.968(16)    no
C104 . C105 . 1.4222(19)    yes
C104 . C109 . 1.4384(19)    yes
C105 . C106 . 1.353(2)    yes
C105 . H1051 . 0.983(18)    no
C106 . C107 . 1.402(2)    yes
C106 . H1061 . 0.965(18)    no
C107 . C108 . 1.3751(19)    yes
C107 . H1071 . 0.939(18)    no
C108 . C109 . 1.4325(19)    yes
C109 . C110 . 1.4400(17)    yes
C110 . C111 . 1.3707(19)    yes
C110 . C113 . 1.4973(18)    yes
C111 . C112 . 1.5014(19)    yes
C112 . H1121 . 0.985(17)    no
C112 . H1122 . 1.002(17)    no
C113 . C114 . 1.3909(19)    yes
C113 . C118 . 1.3895(19)    yes
C114 . C115 . 1.388(2)    yes
C114 . H1141 . 0.943(16)    no
C115 . C116 . 1.378(2)    yes
C115 . H1151 . 0.958(18)    no
C116 . C117 . 1.379(2)    yes
C116 . H1161 . 0.963(18)    no
C117 . C118 . 1.389(2)    yes
C117 . H1171 . 0.973(18)    no
C118 . H1181 . 0.971(16)    no
C119 . H1191 . 0.990(19)    no
C119 . H1192 . 1.016(18)    no
C119 . H1193 . 0.988(18)    no
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
C1 . O2 . C12 . 110.72(10)    yes
C8 . O3 . C19 . 117.87(13)    yes
C101 . O5 . C112 . 111.01(11)    yes
C108 . O6 . C119 . 117.93(11)    yes
O2 . C1 . O1 . 121.77(13)    yes
O2 . C1 . C2 . 108.05(12)    yes
O1 . C1 . C2 . 130.18(14)    yes
C1 . C2 . C3 . 129.19(13)    yes
C1 . C2 . C11 . 108.87(11)    yes
C3 . C2 . C11 . 121.94(12)    yes
C2 . C3 . C4 . 118.56(12)    yes
C2 . C3 . H31 . 122.0(9)    no
C4 . C3 . H31 . 119.4(9)    no
C3 . C4 . C5 . 119.20(13)    yes
C3 . C4 . C9 . 120.08(11)    yes
C5 . C4 . C9 . 120.72(12)    yes
C4 . C5 . C6 . 120.25(14)    yes
C4 . C5 . H51 . 118.5(9)    no
C6 . C5 . H51 . 121.3(9)    no
C5 . C6 . C7 . 120.62(13)    yes
C5 . C6 . H61 . 121.0(10)    no
C7 . C6 . H61 . 118.4(10)    no
C6 . C7 . C8 . 120.92(14)    yes
C6 . C7 . H71 . 121.0(10)    no
C8 . C7 . H71 . 118.1(10)    no
C7 . C8 . O3 . 123.21(13)    yes
C7 . C8 . C9 . 121.15(13)    yes
O3 . C8 . C9 . 115.63(11)    yes
C8 . C9 . C4 . 116.32(11)    yes
C8 . C9 . C10 . 123.70(12)    yes
C4 . C9 . C10 . 119.98(11)    yes
C9 . C10 . C11 . 116.41(12)    yes
C9 . C10 . C13 . 126.49(11)    yes
C11 . C10 . C13 . 117.09(11)    yes
C2 . C11 . C10 . 123.00(11)    yes
C2 . C11 . C12 . 107.44(11)    yes
C10 . C11 . C12 . 129.54(12)    yes
C11 . C12 . O2 . 104.88(11)    yes
C11 . C12 . H121 . 112.5(9)    no
O2 . C12 . H121 . 107.6(9)    no
C11 . C12 . H122 . 112.7(9)    no
O2 . C12 . H122 . 108.7(9)    no
H121 . C12 . H122 . 110.1(13)    no
C10 . C13 . C14 . 122.57(11)    yes
C10 . C13 . C18 . 119.20(11)    yes
C14 . C13 . C18 . 118.15(12)    yes
C13 . C14 . C15 . 120.75(13)    yes
C13 . C14 . H141 . 118.7(9)    no
C15 . C14 . H141 . 120.5(9)    no
C14 . C15 . C16 . 120.41(14)    yes
C14 . C15 . H151 . 118.0(10)    no
C16 . C15 . H151 . 121.6(10)    no
C15 . C16 . C17 . 119.51(14)    yes
C15 . C16 . H161 . 121.2(10)    no
C17 . C16 . H161 . 119.3(10)    no
C16 . C17 . C18 . 120.08(13)    yes
C16 . C17 . H171 . 119.4(10)    no
C18 . C17 . H171 . 120.5(10)    no
C13 . C18 . C17 . 121.08(13)    yes
C13 . C18 . H181 . 119.8(9)    no
C17 . C18 . H181 . 119.1(9)    no
O3 . C19 . H191 . 103.7(14)    no
O3 . C19 . H192 . 111.4(13)    no
H191 . C19 . H192 . 108.8(19)    no
O3 . C19 . H193 . 111.3(14)    no
H191 . C19 . H193 . 113.4(20)    no
H192 . C19 . H193 . 108.3(20)    no
O5 . C101 . O4 . 121.52(14)    yes
O5 . C101 . C102 . 107.90(12)    yes
O4 . C101 . C102 . 130.57(14)    yes
C101 . C102 . C103 . 129.76(13)    yes
C101 . C102 . C111 . 108.74(12)    yes
C103 . C102 . C111 . 121.46(13)    yes
C102 . C103 . C104 . 118.49(13)    yes
C102 . C103 . H1031 . 120.9(9)    no
C104 . C103 . H1031 . 120.6(9)    no
C103 . C104 . C105 . 119.46(13)    yes
C103 . C104 . C109 . 120.48(12)    yes
C105 . C104 . C109 . 120.05(13)    yes
C104 . C105 . C106 . 120.49(15)    yes
C104 . C105 . H1051 . 116.5(10)    no
C106 . C105 . H1051 . 123.0(10)    no
C105 . C106 . C107 . 120.99(14)    yes
C105 . C106 . H1061 . 119.6(11)    no
C107 . C106 . H1061 . 119.4(11)    no
C106 . C107 . C108 . 120.40(15)    yes
C106 . C107 . H1071 . 120.8(11)    no
C108 . C107 . H1071 . 118.8(11)    no
C107 . C108 . O6 . 123.12(13)    yes
C107 . C108 . C109 . 121.36(14)    yes
O6 . C108 . C109 . 115.52(11)    yes
C104 . C109 . C108 . 116.71(11)    yes
C104 . C109 . C110 . 119.39(12)    yes
C108 . C109 . C110 . 123.88(12)    yes
C109 . C110 . C111 . 116.92(12)    yes
C109 . C110 . C113 . 125.95(12)    yes
C111 . C110 . C113 . 117.13(11)    yes
C102 . C111 . C110 . 123.26(12)    yes
C102 . C111 . C112 . 107.56(12)    yes
C110 . C111 . C112 . 129.18(12)    yes
C111 . C112 . O5 . 104.71(11)    yes
C111 . C112 . H1121 . 113.3(10)    no
O5 . C112 . H1121 . 107.0(10)    no
C111 . C112 . H1122 . 113.5(9)    no
O5 . C112 . H1122 . 106.8(10)    no
H1121 . C112 . H1122 . 110.9(14)    no
C110 . C113 . C114 . 120.89(12)    yes
C110 . C113 . C118 . 120.02(12)    yes
C114 . C113 . C118 . 118.93(13)    yes
C113 . C114 . C115 . 120.20(14)    yes
C113 . C114 . H1141 . 119.7(10)    no
C115 . C114 . H1141 . 120.1(10)    no
C114 . C115 . C116 . 120.37(14)    yes
C114 . C115 . H1151 . 117.7(11)    no
C116 . C115 . H1151 . 121.9(11)    no
C115 . C116 . C117 . 119.90(14)    yes
C115 . C116 . H1161 . 118.3(10)    no
C117 . C116 . H1161 . 121.8(10)    no
C116 . C117 . C118 . 120.07(15)    yes
C116 . C117 . H1171 . 121.3(10)    no
C118 . C117 . H1171 . 118.6(10)    no
C113 . C118 . C117 . 120.49(14)    yes
C113 . C118 . H1181 . 119.3(9)    no
C117 . C118 . H1181 . 120.2(10)    no
O6 . C119 . H1191 . 106.7(10)    no
O6 . C119 . H1192 . 110.1(10)    no
H1191 . C119 . H1192 . 109.2(14)    no
O6 . C119 . H1193 . 109.6(10)    no
H1191 . C119 . H1193 . 109.9(14)    no
H1192 . C119 . H1193 . 111.2(14)    no

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
 C12     O2      C1      O1       178.42(14)     .       .       .       .   no
 C12     O2      C1      C2        -1.62(15)     .       .       .       .   no
 C1      O2      C12     C11        1.78(15)     .       .       .       .   no
 C19     O3      C8      C7           5.6(2)     .       .       .       .   no
 C19     O3      C8      C9      -175.28(16)     .       .       .       .   no
 C112    O5      C101    C102      -2.21(16)     .       .       .       .   no
 C101    O5      C112    C111       2.97(16)     .       .       .       .   no
 C112    O5      C101    O4       178.80(14)     .       .       .       .   no
 C119    O6      C108    C109     174.58(12)     .       .       .       .   no
 C119    O6      C108    C107        -5.9(2)     .       .       .       .   no
 O1      C1      C2      C11     -179.26(15)     .       .       .       .   no
 O1      C1      C2      C3           1.0(3)     .       .       .       .   no
 O2      C1      C2      C3      -178.98(13)     .       .       .       .   no
 O2      C1      C2      C11        0.78(15)     .       .       .       .   no
 C3      C2      C11     C12     -179.89(12)     .       .       .       .   no
 C1      C2      C11     C12        0.33(15)     .       .       .       .   no
 C3      C2      C11     C10          1.5(2)     .       .       .       .   no
 C1      C2      C3      C4       179.59(13)     .       .       .       .   no
 C11     C2      C3      C4        -0.14(19)     .       .       .       .   no
 C1      C2      C11     C10     -178.30(12)     .       .       .       .   no
 C2      C3      C4      C9        -0.71(19)     .       .       .       .   no
 C2      C3      C4      C5       178.72(12)     .       .       .       .   no
 C5      C4      C9      C8         0.23(18)     .       .       .       .   no
 C3      C4      C9      C10        0.31(19)     .       .       .       .   no
 C3      C4      C5      C6       179.59(13)     .       .       .       .   no
 C9      C4      C5      C6          -1.0(2)     .       .       .       .   no
 C3      C4      C9      C8       179.64(12)     .       .       .       .   no
 C5      C4      C9      C10     -179.10(12)     .       .       .       .   no
 C4      C5      C6      C7           0.4(2)     .       .       .       .   no
 C5      C6      C7      C8           0.9(2)     .       .       .       .   no
 C6      C7      C8      C9          -1.7(2)     .       .       .       .   no
 C6      C7      C8      O3       177.40(14)     .       .       .       .   no
 C7      C8      C9      C4         1.10(19)     .       .       .       .   no
 C7      C8      C9      C10     -179.59(13)     .       .       .       .   no
 O3      C8      C9      C10        1.24(19)     .       .       .       .   no
 O3      C8      C9      C4      -178.06(11)     .       .       .       .   no
 C4      C9      C10     C13     -179.24(12)     .       .       .       .   no
 C8      C9      C10     C11     -178.37(12)     .       .       .       .   no
 C4      C9      C10     C11        0.91(18)     .       .       .       .   no
 C8      C9      C10     C13          1.5(2)     .       .       .       .   no
 C9      C10     C11     C12      179.90(13)     .       .       .       .   no
 C13     C10     C11     C2       178.33(12)     .       .       .       .   no
 C9      C10     C11     C2        -1.80(19)     .       .       .       .   no
 C11     C10     C13     C18       63.35(17)     .       .       .       .   no
 C9      C10     C13     C14       66.93(18)     .       .       .       .   no
 C9      C10     C13     C18     -116.50(15)     .       .       .       .   no
 C13     C10     C11     C12          0.0(2)     .       .       .       .   no
 C11     C10     C13     C14     -113.21(15)     .       .       .       .   no
 C10     C11     C12     O2       177.27(13)     .       .       .       .   no
 C2      C11     C12     O2        -1.24(14)     .       .       .       .   no
 C10     C13     C14     C15      178.40(13)     .       .       .       .   no
 C10     C13     C18     C17     -178.33(13)     .       .       .       .   no
 C14     C13     C18     C17         -1.6(2)     .       .       .       .   no
 C18     C13     C14     C15          1.8(2)     .       .       .       .   no
 C13     C14     C15     C16         -0.6(2)     .       .       .       .   no
 C14     C15     C16     C17         -0.9(2)     .       .       .       .   no
 C15     C16     C17     C18          1.1(2)     .       .       .       .   no
 C16     C17     C18     C13          0.2(2)     .       .       .       .   no
 O4      C101    C102    C103         1.8(3)     .       .       .       .   no
 O4      C101    C102    C111     179.34(15)     .       .       .       .   no
 O5      C101    C102    C103    -177.09(14)     .       .       .       .   no
 O5      C101    C102    C111       0.48(16)     .       .       .       .   no
 C101    C102    C103    C104     177.02(14)     .       .       .       .   no
 C111    C102    C103    C104        -0.3(2)     .       .       .       .   no
 C101    C102    C111    C110    -177.95(12)     .       .       .       .   no
 C101    C102    C111    C112       1.36(15)     .       .       .       .   no
 C103    C102    C111    C110        -0.1(2)     .       .       .       .   no
 C103    C102    C111    C112     179.17(13)     .       .       .       .   no
 C102    C103    C104    C105    -179.01(14)     .       .       .       .   no
 C102    C103    C104    C109         0.3(2)     .       .       .       .   no
 C103    C104    C105    C106     178.43(15)     .       .       .       .   no
 C109    C104    C105    C106        -0.9(2)     .       .       .       .   no
 C103    C104    C109    C108    -178.78(13)     .       .       .       .   no
 C103    C104    C109    C110         0.1(2)     .       .       .       .   no
 C105    C104    C109    C108       0.49(19)     .       .       .       .   no
 C105    C104    C109    C110     179.42(13)     .       .       .       .   no
 C104    C105    C106    C107         0.5(3)     .       .       .       .   no
 C105    C106    C107    C108         0.1(3)     .       .       .       .   no
 C106    C107    C108    O6       179.95(15)     .       .       .       .   no
 C106    C107    C108    C109        -0.5(2)     .       .       .       .   no
 O6      C108    C109    C104     179.75(12)     .       .       .       .   no
 O6      C108    C109    C110       0.88(19)     .       .       .       .   no
 C107    C108    C109    C104         0.2(2)     .       .       .       .   no
 C107    C108    C109    C110    -178.70(13)     .       .       .       .   no
 C104    C109    C110    C111      -0.53(18)     .       .       .       .   no
 C104    C109    C110    C113    -179.83(12)     .       .       .       .   no
 C108    C109    C110    C111     178.31(12)     .       .       .       .   no
 C108    C109    C110    C113        -1.0(2)     .       .       .       .   no
 C109    C110    C111    C102       0.54(19)     .       .       .       .   no
 C109    C110    C111    C112    -178.61(13)     .       .       .       .   no
 C113    C110    C111    C102     179.90(12)     .       .       .       .   no
 C113    C110    C111    C112         0.8(2)     .       .       .       .   no
 C109    C110    C113    C114     -81.41(17)     .       .       .       .   no
 C109    C110    C113    C118     103.22(16)     .       .       .       .   no
 C111    C110    C113    C114      99.30(15)     .       .       .       .   no
 C111    C110    C113    C118     -76.07(16)     .       .       .       .   no
 C102    C111    C112    O5        -2.58(15)     .       .       .       .   no
 C110    C111    C112    O5       176.68(13)     .       .       .       .   no
 C110    C113    C114    C115    -177.24(13)     .       .       .       .   no
 C118    C113    C114    C115        -1.8(2)     .       .       .       .   no
 C110    C113    C118    C117     177.54(13)     .       .       .       .   no
 C114    C113    C118    C117         2.1(2)     .       .       .       .   no
 C113    C114    C115    C116         0.5(2)     .       .       .       .   no
 C114    C115    C116    C117         0.6(2)     .       .       .       .   no
 C115    C116    C117    C118        -0.4(2)     .       .       .       .   no
 C116    C117    C118    C113        -1.0(2)     .       .       .       .   no
 

# looking for ARCHIVE-HKL.CIF 
 
# end of ARCHIVE-HKL.CIF 
