# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gr0798
_database_code_depnum_ccdc_archive 'CCDC 1412423'
_audit_update_record             
;
2015-07-13 deposited with the CCDC.
2015-08-14 downloaded from the CCDC.
;

_chemical_formula_sum            'C20 H17 Cl1 O4'
_chemical_formula_moiety         'C20 H17 Cl1 O4'
_chemical_formula_weight         356.82
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_1_21_1
_symmetry_space_group_name_Hall  p_2y1

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,-z

_cell_length_a                   9.7149(5)
_cell_length_b                   5.7291(3)
_cell_length_c                   15.1330(8)
_cell_angle_alpha                90.00000
_cell_angle_beta                 91.157(3)
_cell_angle_gamma                90.00000
_cell_volume                     842.10(8)
_cell_formula_units_Z            2

_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178

_cell_measurement_reflns_used    6167
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      66.59
_cell_measurement_temperature    100

_exptl_absorpt_coefficient_mu    2.2
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.983
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.119
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.5730
_exptl_absorpt_correction_T_max  0.7530

_diffrn_reflns_number            19118
_reflns_number_total             2652
_reflns_Friedel_coverage         .802
_reflns_number_gt                2587
_reflns_threshold_expression     'I > 2.00 sig(I)'

_diffrn_reflns_theta_max         67.1
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ? #<< do not append units
_diffrn_standards_decay_%        ? #<< do not append %


_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .03
_refine_ls_wR_factor_ref         .025
_refine_ls_goodness_of_fit_ref   1.
_refine_ls_number_reflns         2587
_refine_ls_number_parameters     294
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
1/[2.25σ²(F)]
;
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_max          .
_refine_diff_density_min         -.149
_refine_diff_density_max         .223

_refine_ls_extinction_method     Zachariasen
_refine_ls_extinction_coef       161(72)
_refine_ls_abs_structure_details 'Flack parameter'
_refine_ls_abs_structure_Flack   0.067(16)


# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'


# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 40 .017 .009 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
H ? 0 34 0 0 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
O ? 0 8 .047 .032 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
Cl ? 0 2 .348 .702 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl -.44436(4) .29125 .93270(3) .0245(2) Uani ? ? 1.00000 ? ?
O1 .04183(11) .5941(2) .58595(7) .0201(6) Uani ? ? 1.00000 ? ?
O2 -.15942(12) .5825(2) .51641(8) .0287(6) Uani ? ? 1.00000 ? ?
O4 .28261(12) .8193(3) .80677(9) .0358(7) Uani ? ? 1.00000 ? ?
O3 .10799(11) 1.05259(19) .84396(7) .0185(6) Uani ? ? 1.00000 ? ?
C5 -.29871(16) .8140(3) .78639(10) .0176(7) Uani ? ? 1.00000 ? ?
C11 .26847(16) .5875(3) .64427(10) .0166(7) Uani ? ? 1.00000 ? ?
C17 .07727(15) .8233(3) .71616(10) .0147(7) Uani ? ? 1.00000 ? ?
C2 -.20752(17) .3873(3) .85049(10) .0182(8) Uani ? ? 1.00000 ? ?
C6 -.38665(17) .6774(3) .83591(11) .0189(8) Uani ? ? 1.00000 ? ?
C3 -.12109(16) .5254(3) .80015(10) .0160(8) Uani ? ? 1.00000 ? ?
C10 .12676(16) .6833(3) .65307(11) .0162(7) Uani ? ? 1.00000 ? ?
C15 .43334(18) .2846(4) .67773(12) .0271(9) Uani ? ? 1.00000 ? ?
C20 .1257(2) 1.3187(3) .96720(12) .0308(10) Uani ? ? 1.00000 ? ?
C18 .16848(16) .8933(3) .79170(10) .0176(7) Uani ? ? 1.00000 ? ?
C4 -.16501(15) .7413(2) .76792(9) .0145(7) Uani ? ? 1.00000 ? ?
C14 .53039(17) .3988(3) .62757(12) .0241(8) Uani ? ? 1.00000 ? ?
C13 .49618(18) .6051(3) .58477(11) .0242(9) Uani ? ? 1.00000 ? ?
C19 .19323(19) 1.1225(4) .92010(12) .0280(10) Uani ? ? 1.00000 ? ?
C12 .36509(17) .7002(3) .59297(11) .0209(8) Uani ? ? 1.00000 ? ?
C16 .30278(19) .3791(3) .68616(13) .0260(9) Uani ? ? 1.00000 ? ?
C9 -.08767(16) .6860(3) .56829(11) .0200(8) Uani ? ? 1.00000 ? ?
C1 -.33889(16) .4652(3) .86788(10) .0185(8) Uani ? ? 1.00000 ? ?
C8 -.12040(17) .9069(3) .61519(11) .0192(8) Uani ? ? 1.00000 ? ?
C7 -.07225(15) .8973(3) .71299(10) .0152(7) Uani ? ? 1.00000 ? ?
H5 -.3301(18) .967(3) .7630(12) .013(4) Uiso ? ? 1.00000 ? ?
H16 .241(2) .303(4) .7228(13) .027(5) Uiso ? ? 1.00000 ? ?
H8b -.076(2) 1.023(4) .5868(15) .032(5) Uiso ? ? 1.00000 ? ?
H3 -.024(2) .467(3) .7896(13) .025(5) Uiso ? ? 1.00000 ? ?
H14 .623(2) .327(4) .6228(13) .032(5) Uiso ? ? 1.00000 ? ?
H12 .338(2) .849(3) .5597(13) .019(4) Uiso ? ? 1.00000 ? ?
H2 -.181(2) .242(4) .8721(13) .021(5) Uiso ? ? 1.00000 ? ?
H6 -.478(3) .723(3) .8472(15) .035(6) Uiso ? ? 1.00000 ? ?
H7 -.0828(17) 1.052(3) .7354(11) .011(4) Uiso ? ? 1.00000 ? ?
H8a -.219(2) .941(3) .6090(13) .023(5) Uiso ? ? 1.00000 ? ?
H20a .177(2) 1.361(3) 1.0184(15) .029(5) Uiso ? ? 1.00000 ? ?
H20c .030(3) 1.264(5) .9871(17) .051(7) Uiso ? ? 1.00000 ? ?
H19b .277(3) 1.178(4) .8958(18) .050(7) Uiso ? ? 1.00000 ? ?
H13 .562(2) .679(4) .5487(15) .032(5) Uiso ? ? 1.00000 ? ?
H15 .454(2) .145(4) .7060(15) .031(5) Uiso ? ? 1.00000 ? ?
H19a .199(2) .992(4) .9575(17) .040(6) Uiso ? ? 1.00000 ? ?
H20b .113(3) 1.448(5) .9277(18) .050(7) Uiso ? ? 1.00000 ? ?



# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter y(es) for value to be published
Cl C1 . . 1.7453(16) ?
O1 C9 . . 1.385(2) ?
O1 C10 . . 1.393(2) ?
O2 C9 . . 1.197(2) ?
O4 C18 . . 1.205(2) ?
O3 C18 . . 1.350(2) ?
O3 C19 . . 1.461(2) ?
C5 H5 . . .990(18) ?
C5 C6 . . 1.389(2) ?
C5 C4 . . 1.398(2) ?
C11 C12 . . 1.389(2) ?
C11 C16 . . 1.389(2) ?
C11 C10 . . 1.491(2) ?
C17 C10 . . 1.343(2) ?
C17 C18 . . 1.487(2) ?
C17 C7 . . 1.513(2) ?
C2 H2 . . .93(2) ?
C2 C1 . . 1.382(2) ?
C2 C3 . . 1.392(2) ?
C6 H6 . . .94(2) ?
C6 C1 . . 1.385(2) ?
C3 H3 . . 1.01(2) ?
C3 C4 . . 1.393(2) ?
C15 H15 . . .92(2) ?
C15 C14 . . 1.387(3) ?
C15 C16 . . 1.387(3) ?
C20 H20a . . .94(2) ?
C20 H20b . . .96(3) ?
C20 H20c . . 1.03(3) ?
C20 C19 . . 1.490(3) ?
C4 C7 . . 1.527(2) ?
C14 H14 . . .99(2) ?
C14 C13 . . 1.385(3) ?
C13 H13 . . .95(2) ?
C13 C12 . . 1.393(2) ?
C19 H19a . . .94(2) ?
C19 H19b . . .95(3) ?
C12 H12 . . 1.024(18) ?
C16 H16 . . .94(2) ?
C9 C8 . . 1.489(2) ?
C8 H8b . . .91(2) ?
C8 H8a . . .98(2) ?
C8 C7 . . 1.544(2) ?
C7 H7 . . .956(19) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter yes for value to be published
C9 O1 C10 . . . 121.58(12) ?
C18 O3 C19 . . . 113.62(12) ?
H5 C5 C6 . . . 120.2(10) ?
H5 C5 C4 . . . 118.2(10) ?
C6 C5 C4 . . . 121.61(15) ?
C12 C11 C16 . . . 119.72(15) ?
C12 C11 C10 . . . 120.96(14) ?
C16 C11 C10 . . . 119.30(15) ?
C10 C17 C18 . . . 119.41(14) ?
C10 C17 C7 . . . 120.13(14) ?
C18 C17 C7 . . . 120.36(13) ?
H2 C2 C1 . . . 118.1(12) ?
H2 C2 C3 . . . 122.6(12) ?
C1 C2 C3 . . . 119.33(15) ?
H6 C6 C1 . . . 119.4(13) ?
H6 C6 C5 . . . 122.1(13) ?
C1 C6 C5 . . . 118.53(15) ?
H3 C3 C2 . . . 118.0(11) ?
H3 C3 C4 . . . 121.2(11) ?
C2 C3 C4 . . . 120.83(14) ?
C17 C10 O1 . . . 121.48(14) ?
C17 C10 C11 . . . 128.89(14) ?
O1 C10 C11 . . . 109.53(13) ?
H15 C15 C14 . . . 121.0(14) ?
H15 C15 C16 . . . 119.1(14) ?
C14 C15 C16 . . . 119.94(18) ?
H20a C20 H20b . . . 112(2) ?
H20a C20 H20c . . . 107(2) ?
H20a C20 C19 . . . 110.8(12) ?
H20b C20 H20c . . . 108(2) ?
H20b C20 C19 . . . 109.5(16) ?
H20c C20 C19 . . . 108.7(15) ?
O4 C18 O3 . . . 122.48(15) ?
O4 C18 C17 . . . 125.62(15) ?
O3 C18 C17 . . . 111.90(13) ?
C3 C4 C5 . . . 118.29(14) ?
C3 C4 C7 . . . 122.02(13) ?
C5 C4 C7 . . . 119.69(13) ?
H14 C14 C13 . . . 122.0(12) ?
H14 C14 C15 . . . 118.1(12) ?
C13 C14 C15 . . . 119.97(16) ?
H13 C13 C14 . . . 119.3(13) ?
H13 C13 C12 . . . 120.5(13) ?
C14 C13 C12 . . . 120.21(16) ?
H19a C19 H19b . . . 117(2) ?
H19a C19 O3 . . . 106.5(15) ?
H19a C19 C20 . . . 109.5(15) ?
H19b C19 O3 . . . 105.1(16) ?
H19b C19 C20 . . . 108.5(15) ?
O3 C19 C20 . . . 109.61(15) ?
H12 C12 C11 . . . 119.5(11) ?
H12 C12 C13 . . . 120.6(11) ?
C11 C12 C13 . . . 119.83(16) ?
H16 C16 C15 . . . 118.2(13) ?
H16 C16 C11 . . . 121.4(13) ?
C15 C16 C11 . . . 120.32(17) ?
O2 C9 O1 . . . 116.94(15) ?
O2 C9 C8 . . . 127.38(15) ?
O1 C9 C8 . . . 115.67(13) ?
C2 C1 C6 . . . 121.41(15) ?
C2 C1 Cl . . . 118.51(12) ?
C6 C1 Cl . . . 120.08(12) ?
H8b C8 H8a . . . 106.2(18) ?
H8b C8 C9 . . . 106.9(15) ?
H8b C8 C7 . . . 110.1(14) ?
H8a C8 C9 . . . 110.0(11) ?
H8a C8 C7 . . . 112.0(11) ?
C9 C8 C7 . . . 111.29(14) ?
H7 C7 C17 . . . 111.0(10) ?
H7 C7 C4 . . . 106.4(10) ?
H7 C7 C8 . . . 105.9(10) ?
C17 C7 C4 . . . 113.28(13) ?
C17 C7 C8 . . . 108.21(13) ?
C4 C7 C8 . . . 111.84(12) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag #<< enter yes for value to be published
C9 O1 C10 C11 . . . . -167.81(13) ?
C9 O1 C10 C17 . . . . 15.5(2) ?
C10 O1 C9 O2 . . . . -171.83(14) ?
C10 O1 C9 C8 . . . . 9.4(2) ?
C19 O3 C18 O4 . . . . -.8(2) ?
C19 O3 C18 C17 . . . . 178.80(13) ?
C18 O3 C19 C20 . . . . 173.03(14) ?
C18 O3 C19 H19b . . . . 56.6(16) ?
C18 O3 C19 H19a . . . . -68.6(15) ?
C4 C5 C6 C1 . . . . .5(2) ?
C4 C5 C6 H6 . . . . -178.2(16) ?
H5 C5 C6 C1 . . . . -179.7(12) ?
H5 C5 C6 H6 . . . . 2(2) ?
C6 C5 C4 C3 . . . . .4(2) ?
C6 C5 C4 C7 . . . . 179.85(14) ?
H5 C5 C4 C3 . . . . -179.4(12) ?
H5 C5 C4 C7 . . . . .1(12) ?
C12 C11 C10 O1 . . . . 89.15(18) ?
C12 C11 C10 C17 . . . . -94.5(2) ?
C16 C11 C10 O1 . . . . -89.08(18) ?
C16 C11 C10 C17 . . . . 87.2(2) ?
C10 C11 C12 C13 . . . . -179.04(15) ?
C10 C11 C12 H12 . . . . -1.3(12) ?
C16 C11 C12 C13 . . . . -.8(2) ?
C16 C11 C12 H12 . . . . 176.9(12) ?
C10 C11 C16 C15 . . . . 178.94(16) ?
C10 C11 C16 H16 . . . . -4.0(15) ?
C12 C11 C16 C15 . . . . .7(3) ?
C12 C11 C16 H16 . . . . 177.7(15) ?
C18 C17 C10 O1 . . . . 173.44(14) ?
C18 C17 C10 C11 . . . . -2.5(3) ?
C7 C17 C10 O1 . . . . -3.1(2) ?
C7 C17 C10 C11 . . . . -179.00(15) ?
C10 C17 C18 O4 . . . . -7.0(3) ?
C10 C17 C18 O3 . . . . 173.51(14) ?
C7 C17 C18 O4 . . . . 169.53(16) ?
C7 C17 C18 O3 . . . . -10.0(2) ?
C10 C17 C7 C4 . . . . 94.54(17) ?
C10 C17 C7 C8 . . . . -30.1(2) ?
C10 C17 C7 H7 . . . . -145.9(11) ?
C18 C17 C7 C4 . . . . -81.93(17) ?
C18 C17 C7 C8 . . . . 153.48(14) ?
C18 C17 C7 H7 . . . . 37.7(11) ?
C1 C2 C3 C4 . . . . .5(2) ?
C1 C2 C3 H3 . . . . 178.4(13) ?
H2 C2 C3 C4 . . . . 179.2(15) ?
H2 C2 C3 H3 . . . . -3(2) ?
C3 C2 C1 Cl . . . . -178.93(12) ?
C3 C2 C1 C6 . . . . .3(2) ?
H2 C2 C1 Cl . . . . 2.4(14) ?
H2 C2 C1 C6 . . . . -178.4(14) ?
C5 C6 C1 Cl . . . . 178.41(12) ?
C5 C6 C1 C2 . . . . -.8(2) ?
H6 C6 C1 Cl . . . . -2.9(16) ?
H6 C6 C1 C2 . . . . 177.9(16) ?
C2 C3 C4 C5 . . . . -.9(2) ?
C2 C3 C4 C7 . . . . 179.63(14) ?
H3 C3 C4 C5 . . . . -178.7(13) ?
H3 C3 C4 C7 . . . . 1.9(13) ?
C16 C15 C14 C13 . . . . -1.1(3) ?
C16 C15 C14 H14 . . . . 179.9(13) ?
H15 C15 C14 C13 . . . . 179.0(16) ?
H15 C15 C14 H14 . . . . 0(2) ?
C14 C15 C16 C11 . . . . .3(3) ?
C14 C15 C16 H16 . . . . -176.9(15) ?
H15 C15 C16 C11 . . . . -179.8(16) ?
H15 C15 C16 H16 . . . . 3(2) ?
H20a C20 C19 O3 . . . . 176.8(13) ?
H20a C20 C19 H19b . . . . -69(2) ?
H20a C20 C19 H19a . . . . 60(2) ?
H20c C20 C19 O3 . . . . 58.9(15) ?
H20c C20 C19 H19b . . . . 173(2) ?
H20c C20 C19 H19a . . . . -58(2) ?
H20b C20 C19 O3 . . . . -59.2(17) ?
H20b C20 C19 H19b . . . . 55(2) ?
H20b C20 C19 H19a . . . . -176(2) ?
C5 C4 C7 C17 . . . . 166.80(13) ?
C5 C4 C7 C8 . . . . -70.59(18) ?
C5 C4 C7 H7 . . . . 44.5(10) ?
C3 C4 C7 C17 . . . . -13.7(2) ?
C3 C4 C7 C8 . . . . 108.89(16) ?
C3 C4 C7 H7 . . . . -136.0(10) ?
C15 C14 C13 C12 . . . . .9(3) ?
C15 C14 C13 H13 . . . . -177.5(15) ?
H14 C14 C13 C12 . . . . 179.9(14) ?
H14 C14 C13 H13 . . . . 1(2) ?
C14 C13 C12 C11 . . . . .0(3) ?
C14 C13 C12 H12 . . . . -177.7(12) ?
H13 C13 C12 C11 . . . . 178.4(16) ?
H13 C13 C12 H12 . . . . 0(2) ?
O1 C9 C8 C7 . . . . -43.19(19) ?
O1 C9 C8 H8b . . . . 77.1(15) ?
O1 C9 C8 H8a . . . . -168.0(12) ?
O2 C9 C8 C7 . . . . 138.19(17) ?
O2 C9 C8 H8b . . . . -101.6(15) ?
O2 C9 C8 H8a . . . . 13.4(12) ?
C9 C8 C7 C17 . . . . 51.51(17) ?
C9 C8 C7 C4 . . . . -73.94(16) ?
C9 C8 C7 H7 . . . . 170.6(11) ?
H8b C8 C7 C17 . . . . -66.9(16) ?
H8b C8 C7 C4 . . . . 167.7(16) ?
H8b C8 C7 H7 . . . . 52.2(19) ?
H8a C8 C7 C17 . . . . 175.1(12) ?
H8a C8 C7 C4 . . . . 49.7(12) ?
H8a C8 C7 H7 . . . . -65.7(16) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag #<< enter yes for value to be published
? ? ? ? ? ? ? ? ? ? ?

#--------------------------------------------------------------------------
#       Items which are non-mandatory for Acta C submissions
#--------------------------------------------------------------------------

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
H8b H8a 1.51(3) . . ?
H20a H20b 1.57(3) . . ?
H20a H20c 1.59(3) . . ?
H19b H19a 1.61(4) . . ?
H20c H20b 1.61(4) . . ?
O3 H19b 1.94(3) . . ?
O3 H19a 1.95(2) . . ?
C9 H8b 1.96(2) . . ?
C1 H2 1.99(2) . . ?
C20 H19b 2.01(3) . . ?
C16 H15 2.01(2) . . ?
C15 H16 2.01(2) . . ?
C20 H19a 2.01(2) . . ?
C4 H7 2.017(19) . . ?
C1 H6 2.02(2) . . ?
C19 H20b 2.02(3) . . ?
C14 H15 2.02(2) . . ?
C14 H13 2.03(2) . . ?
C8 H7 2.026(17) . . ?
C19 H20a 2.03(2) . . ?
C11 H16 2.04(2) . . ?
C7 H8b 2.04(2) . . ?
C12 H13 2.05(2) . . ?
C9 H8a 2.05(2) . . ?
C3 H2 2.05(2) . . ?
C15 H14 2.05(2) . . ?
C5 H6 2.05(2) . . ?
C4 H5 2.059(18) . . ?
C17 H7 2.060(18) . . ?
C19 H20c 2.07(3) . . ?
C2 H3 2.07(2) . . ?
C6 H5 2.072(18) . . ?
C13 H14 2.09(2) . . ?
C11 H12 2.093(19) . . ?
C4 H3 2.10(2) . . ?
C13 H12 2.107(19) . . ?
C7 H8a 2.12(2) . . ?
O1 O2 2.2026(16) . . ?
O4 O3 2.2406(17) . . ?
H8b H7 2.26(3) . . ?
H19b H20b 2.27(4) . . ?
H16 H15 2.28(3) . . ?
H20a H19a 2.32(3) . . ?
H20c H19a 2.32(4) . . ?
H14 H15 2.33(3) . . ?
O3 C17 2.3521(19) . . ?
C18 C19 2.354(2) . . ?
H20a H19b 2.35(3) . . ?
O1 C11 2.3558(19) . . ?
H3 H2 2.37(3) . . ?
H14 H13 2.37(3) . . ?
C5 C1 2.384(2) . . ?
O1 C17 2.3869(19) . . ?
H5 H6 2.39(3) . . ?
H7 H8a 2.39(3) . . ?
C3 C1 2.395(2) . . ?
C5 C3 2.396(2) . . ?
H12 H13 2.40(3) . . ?
O4 C17 2.398(2) . . ?
C15 C13 2.400(3) . . ?
C14 C16 2.402(3) . . ?
C12 C16 2.403(2) . . ?
C11 C13 2.407(2) . . ?
C14 C12 2.408(2) . . ?
C11 C15 2.409(3) . . ?
O2 C8 2.410(2) . . ?
O3 C20 2.412(2) . . ?
C2 C6 2.413(2) . . ?
C2 C4 2.422(2) . . ?
C10 C9 2.424(2) . . ?
C6 C4 2.433(2) . . ?
O1 C8 2.433(2) . . ?
C10 C18 2.445(2) . . ?
O3 H7 2.452(16) . . ?
O4 H6 2.46(2) . '1 655' ?
O2 H12 2.457(19) . '2 546' ?
O4 H19b 2.46(3) . . ?
H3 H20b 2.46(3) . '1 545' ?
H5 H15 2.47(3) . '1 465' ?
C10 C7 2.477(2) . . ?
C17 C8 2.477(2) . . ?
C10 C16 2.486(2) . . ?
C18 H19b 2.49(3) . . ?
H5 H7 2.49(2) . . ?
C9 C7 2.504(2) . . ?
C10 C12 2.506(2) . . ?
C5 C7 2.530(2) . . ?
C17 H3 2.53(2) . . ?
C17 C4 2.539(2) . . ?
H2 H7 2.54(3) . '1 545' ?
C4 C8 2.544(2) . . ?
C3 C7 2.555(2) . . ?
C11 C17 2.557(2) . . ?
O2 H8a 2.561(19) . . ?
H3 H7 2.57(3) . '1 545' ?
C18 H19a 2.58(3) . . ?
H5 H8a 2.59(3) . . ?
O3 H20b 2.59(3) . . ?
O4 C19 2.603(2) . . ?
C18 C7 2.603(2) . . ?
O3 H20c 2.61(3) . . ?
O4 H19a 2.63(3) . . ?
C5 H7 2.631(17) . . ?
H20c H20b 2.64(4) . '2 547' ?
C10 H16 2.66(2) . . ?
C7 H5 2.661(18) . . ?
H2 H20c 2.66(3) . '1 545' ?
C18 H16 2.67(2) . '1 565' ?
O1 H8b 2.67(2) . '2 546' ?
O3 H16 2.68(2) . '1 565' ?
H5 H2 2.69(3) . '1 565' ?
C10 H12 2.689(19) . . ?
C17 H8b 2.69(2) . . ?
H12 H13 2.69(3) . '2 656' ?
Cl C2 2.6945(17) . . ?
H14 H8a 2.70(3) . '1 645' ?
C4 H8a 2.707(19) . . ?
O1 H8b 2.71(2) . . ?
Cl C6 2.7179(17) . . ?
H20c H19a 2.72(4) . '2 557' ?
C18 H7 2.726(17) . . ?
H16 H19b 2.73(3) . '1 545' ?
H8a H13 2.74(3) . '1 455' ?
H2 H20a 2.74(3) . '2 537' ?
Cl H2 2.75(2) . . ?
C7 H3 2.760(19) . . ?
O3 C7 2.7651(18) . . ?
C5 C2 2.769(2) . . ?
C13 C16 2.771(3) . . ?
C10 C8 2.771(2) . . ?
H19a H20b 2.77(4) . . ?
C15 C12 2.778(3) . . ?
C11 C14 2.781(2) . . ?
C4 C1 2.783(2) . . ?
C6 C3 2.786(2) . . ?
O4 C11 2.796(2) . . ?
H14 H12 2.80(3) . '2 646' ?
Cl H6 2.81(2) . . ?
O2 H13 2.81(2) . '1 455' ?
O3 H3 2.81(2) . '1 565' ?
O2 H8b 2.82(2) . '2 546' ?
Cl H19b 2.83(3) . '1 445' ?
O1 C7 2.833(2) . . ?
H20c H19b 2.83(4) . . ?
C17 C9 2.837(2) . . ?
C10 H3 2.84(2) . . ?
O2 H8b 2.85(2) . . ?
O4 C10 2.858(2) . . ?
C2 H7 2.876(18) . '1 545' ?
C17 C3 2.888(2) . . ?
C5 H8a 2.90(2) . . ?
C3 H7 2.909(19) . '1 545' ?
C10 H8b 2.93(2) . . ?
H16 H3 2.94(3) . . ?
H20c H20c 2.95(4) . '2 557' ?
H20c H20c 2.95(4) . '2 547' ?
O4 H15 2.95(2) . '1 565' ?
C1 H19a 2.95(2) . '2 547' ?
H2 H19a 2.96(3) . '2 547' ?
C2 H19a 2.97(3) . '2 547' ?
C2 H5 2.986(18) . '1 545' ?
H5 H14 2.99(3) . '1 465' ?
C3 H20b 2.99(3) . '1 545' ?
C5 H2 2.99(2) . '1 565' ?
H12 H15 2.99(3) . '1 565' ?
C9 H8b 3.01(2) . '2 546' ?
C11 C18 3.013(2) . . ?
O3 H2 3.05(2) . '1 565' ?
C20 H20c 3.05(3) . '2 557' ?
O2 H14 3.06(2) . '1 455' ?
H20a H20c 3.06(3) . '2 557' ?
C14 H13 3.07(2) . '2 646' ?
O4 H16 3.07(2) . '1 565' ?
C8 H5 3.074(18) . . ?
C18 H3 3.08(2) . . ?
Cl H19a 3.10(2) . '2 547' ?
C13 H12 3.109(19) . '2 646' ?
O4 C16 3.121(2) . . ?
C4 C9 3.144(2) . . ?
C2 H20c 3.14(3) . '1 545' ?
C14 H12 3.14(2) . '2 646' ?
C20 H3 3.15(2) . '1 565' ?
C6 H20a 3.15(2) . '2 547' ?
C17 H16 3.17(2) . '1 565' ?
C5 H20a 3.17(2) . '2 547' ?
O1 C16 3.176(2) . . ?
C12 H15 3.18(2) . '1 565' ?
C15 H5 3.185(18) . '1 645' ?
C5 C8 3.190(2) . . ?
H2 H20b 3.19(3) . '1 545' ?
C15 H12 3.194(19) . '1 545' ?
C3 H7 3.20(2) . . ?
O1 C12 3.198(2) . . ?
C19 H16 3.20(2) . '1 565' ?
C10 H7 3.204(18) . . ?
C13 H13 3.21(2) . '2 646' ?
C6 H2 3.23(2) . . ?
O3 H20a 3.23(2) . . ?
C14 H16 3.23(2) . . ?
C1 H20a 3.24(2) . '2 547' ?
C11 H15 3.24(2) . . ?
H3 H20c 3.24(3) . '1 545' ?
C13 H15 3.24(2) . . ?
H14 H13 3.24(3) . '2 646' ?
O4 H16 3.24(2) . . ?
O1 H3 3.24(2) . . ?
O1 H8a 3.25(2) . . ?
C15 H13 3.25(2) . . ?
C2 H6 3.26(2) . . ?
C12 H16 3.26(2) . . ?
H19a H20b 3.26(4) . '1 545' ?
O1 H12 3.259(19) . . ?
O1 H16 3.26(2) . . ?
C11 H13 3.27(2) . . ?
C1 H5 3.270(18) . '1 545' ?
C4 H2 3.27(2) . . ?
O4 H20b 3.27(3) . '1 545' ?
C5 H15 3.28(2) . '1 465' ?
C4 H2 3.28(2) . '1 565' ?
C3 H5 3.284(18) . . ?
C1 H5 3.284(18) . . ?
C9 H7 3.285(18) . . ?
C16 H14 3.29(2) . . ?
H6 H15 3.29(3) . '1 465' ?
C4 H6 3.29(2) . . ?
C1 H3 3.30(2) . . ?
C7 H2 3.31(2) . '1 565' ?
C4 H20a 3.31(2) . '2 547' ?
C4 H8b 3.31(2) . . ?
C20 H2 3.31(2) . '1 565' ?
C19 H20c 3.32(3) . '2 547' ?
C12 H14 3.32(2) . . ?
C5 H3 3.32(2) . . ?
C2 H20b 3.33(3) . '1 545' ?
C16 H12 3.326(19) . . ?
C18 H20b 3.33(3) . '1 545' ?
O1 C8 3.330(2) . '2 546' ?
O4 C6 3.335(2) . '1 655' ?
C14 H12 3.337(19) . . ?
O1 C9 3.340(2) . '2 546' ?
O3 H20c 3.35(3) . '2 547' ?
C17 H8a 3.35(2) . . ?
C12 H14 3.35(2) . '2 656' ?
C18 C4 3.367(2) . . ?
C2 H20a 3.37(2) . '2 547' ?
C10 C4 3.371(2) . . ?
O2 C12 3.376(2) . '2 546' ?
Cl H5 3.377(18) . '1 545' ?
O3 C4 3.3788(18) . . ?
C17 H16 3.38(2) . . ?
C13 H8a 3.38(2) . '1 655' ?
H19b H15 3.39(4) . '1 565' ?
C16 H19b 3.39(3) . '1 545' ?
C17 C16 3.394(2) . . ?
C3 H20a 3.40(2) . '2 547' ?
O1 O2 3.4066(17) . '2 556' ?
C9 H13 3.41(2) . '1 455' ?
C18 H15 3.41(2) . '1 565' ?
O4 C12 3.418(2) . . ?
H13 H13 3.43(3) . '2 646' ?
H13 H13 3.43(3) . '2 656' ?
C3 C10 3.433(2) . . ?
Cl H6 3.45(2) . '2 447' ?
H8b H14 3.46(3) . '1 465' ?
O2 C10 3.456(2) . '2 546' ?
H16 H20b 3.46(3) . '1 545' ?
H16 H7 3.46(3) . '1 545' ?
C17 C12 3.464(2) . . ?
O1 H8b 3.46(2) . '1 545' ?
O2 H8b 3.47(2) . '1 545' ?
C8 H14 3.47(2) . '1 465' ?
C20 H2 3.47(2) . '2 567' ?
C14 H5 3.472(18) . '1 645' ?
C18 C16 3.476(2) . '1 565' ?
C19 H3 3.48(2) . '1 565' ?
C8 H13 3.48(2) . '1 455' ?
O2 C10 3.480(2) . . ?
C15 H13 3.48(2) . '2 646' ?
C7 H3 3.491(19) . '1 565' ?
C3 H20c 3.50(3) . '1 545' ?
H3 H7 3.50(3) . . ?
C17 H12 3.51(2) . . ?
Cl H6 3.51(2) . '1 545' ?
O1 O2 3.5167(17) . '2 546' ?
H2 H20b 3.52(3) . '2 537' ?
C3 C18 3.519(2) . . ?
C20 H19a 3.52(2) . '2 557' ?
O2 C13 3.524(2) . '1 455' ?
C5 C2 3.532(2) . '1 565' ?
H19a H20b 3.54(4) . '2 547' ?
O1 C4 3.5433(18) . . ?
O2 C8 3.548(2) . '2 546' ?
C20 H20b 3.55(3) . '2 547' ?
C3 C8 3.551(2) . . ?
O1 H8a 3.56(2) . '2 546' ?
C12 H13 3.56(2) . '2 656' ?
O3 C3 3.5597(19) . '1 565' ?
C13 H14 3.56(2) . '2 656' ?
O2 C9 3.562(2) . '2 546' ?
O2 C7 3.566(2) . . ?
O3 C10 3.588(2) . . ?
C20 H20c 3.59(3) . '2 547' ?
C14 H8a 3.59(2) . '1 645' ?
C9 H14 3.59(2) . '1 455' ?
C3 H20c 3.59(3) . '2 547' ?
C19 C1 3.595(2) . '2 557' ?
O3 C16 3.601(2) . '1 565' ?
O4 H3 3.61(2) . . ?
C16 H3 3.61(2) . . ?
C18 C16 3.608(2) . . ?
C16 H12 3.608(19) . '1 545' ?
C6 C14 3.610(2) . '1 455' ?
C18 H16 3.61(2) . . ?
H6 H20a 3.62(3) . '2 547' ?
C9 H3 3.62(2) . . ?
O3 C2 3.618(2) . '1 565' ?
H6 H19b 3.62(3) . '1 455' ?
C2 H20a 3.62(2) . '2 537' ?
C13 H15 3.63(2) . '1 565' ?
O4 C15 3.630(2) . '1 565' ?
H12 H8a 3.63(3) . '2 546' ?
C14 C13 3.632(3) . '2 646' ?
C9 H12 3.632(19) . '2 546' ?
C1 H15 3.63(2) . '1 455' ?
C20 C18 3.635(2) . . ?
O2 C14 3.636(2) . '1 455' ?
C15 C12 3.641(3) . '1 545' ?
C3 C20 3.646(2) . '1 545' ?
Cl H15 3.65(2) . '1 455' ?
C3 C9 3.648(2) . . ?
Cl H20a 3.65(2) . '2 537' ?
C6 H15 3.65(2) . '1 465' ?
Cl C19 3.652(2) . '1 445' ?
C18 H6 3.65(2) . '1 655' ?
C12 H8a 3.66(2) . '2 546' ?
O1 C3 3.6571(19) . . ?
O3 H20a 3.66(2) . '2 547' ?
C11 C9 3.668(2) . . ?
C2 C20 3.677(2) . '1 545' ?
C2 H20c 3.68(3) . '2 547' ?
O3 H3 3.681(19) . . ?
C15 H6 3.68(2) . '1 655' ?
O1 H7 3.685(18) . . ?
C17 C19 3.687(2) . . ?
C14 C12 3.688(2) . '2 646' ?
O3 H20b 3.69(3) . '1 545' ?
Cl Cl 3.6895(4) . '2 447' ?
Cl Cl 3.6895(4) . '2 457' ?
C5 H2 3.70(2) . . ?
C11 H3 3.70(2) . . ?
O4 C16 3.697(2) . '1 565' ?
C6 C15 3.699(3) . '1 455' ?
C12 H15 3.70(2) . . ?
C13 H16 3.71(2) . . ?
C15 H19b 3.71(3) . '1 545' ?
C16 H13 3.72(2) . . ?
C10 H8a 3.72(2) . . ?
C2 C19 3.724(2) . '2 547' ?
C3 H6 3.73(2) . . ?
O4 C7 3.7284(19) . . ?
C6 H19a 3.74(2) . '2 547' ?
C15 C1 3.740(2) . '1 655' ?
O1 C18 3.7404(19) . . ?
C5 C14 3.745(2) . '1 455' ?
C2 C7 3.748(2) . '1 545' ?
O2 C16 3.749(2) . '2 556' ?
C12 H13 3.75(2) . '2 646' ?
C8 H3 3.75(2) . . ?
C2 H5 3.759(18) . . ?
C19 H2 3.76(2) . '1 565' ?
Cl H19b 3.76(3) . '2 547' ?
C18 C12 3.761(2) . . ?
C16 H6 3.76(2) . '1 655' ?
C3 H19a 3.76(3) . '2 547' ?
C10 H8b 3.77(2) . '2 546' ?
C10 C15 3.766(2) . . ?
C13 H5 3.772(18) . '1 655' ?
C11 H14 3.77(2) . . ?
C2 C20 3.777(3) . '2 547' ?
C11 H15 3.78(2) . '1 565' ?
Cl C19 3.781(2) . '2 547' ?
C10 C13 3.781(2) . . ?
C18 H3 3.78(2) . '1 565' ?
C14 H12 3.793(18) . '1 545' ?
O4 H12 3.79(2) . . ?
C3 H14 3.80(2) . '1 455' ?
C20 C1 3.796(2) . '2 557' ?
C5 H14 3.80(2) . '1 455' ?
C6 H3 3.80(2) . . ?
C6 H14 3.80(2) . '1 455' ?
C15 H12 3.802(19) . . ?
O3 C3 3.8018(19) . . ?
C1 H14 3.80(2) . '1 455' ?
C5 C13 3.803(2) . '1 455' ?
C2 H14 3.80(2) . '1 455' ?
C9 H8b 3.81(2) . '1 545' ?
Cl C5 3.8089(17) . '1 545' ?
C4 H14 3.81(2) . '1 455' ?
C14 H6 3.81(2) . '1 655' ?
C1 H19b 3.82(3) . '2 547' ?
C9 C8 3.818(2) . '2 546' ?
C13 C12 3.818(2) . '2 646' ?
C6 C7 3.822(2) . . ?
C5 C17 3.825(2) . . ?
C7 H16 3.83(2) . '1 565' ?
C3 H5 3.826(18) . '1 545' ?
C18 H20b 3.83(3) . . ?
C19 H2 3.83(2) . '2 557' ?
C2 C7 3.835(2) . . ?
C6 H2 3.83(2) . '1 565' ?
C18 C8 3.836(2) . . ?
C14 C1 3.847(2) . '1 655' ?
C15 C18 3.847(2) . '1 545' ?
C13 C13 3.847(3) . '2 656' ?
C13 C13 3.847(3) . '2 646' ?
C3 H8a 3.853(19) . . ?
Cl C6 3.8550(17) . '1 545' ?
C19 H7 3.856(17) . . ?
C10 H16 3.86(2) . '1 565' ?
C3 C7 3.865(2) . '1 545' ?
C17 H20b 3.87(3) . '1 545' ?
O2 C11 3.869(2) . '2 546' ?
C17 H19b 3.88(3) . . ?
C20 H16 3.89(2) . '1 565' ?
Cl H19a 3.89(2) . '1 445' ?
C13 H13 3.89(2) . '2 656' ?
C5 H13 3.89(2) . '1 455' ?
C17 C16 3.897(2) . '1 565' ?
O2 H16 3.90(2) . '2 556' ?
C3 C20 3.902(2) . '2 547' ?
C18 H20c 3.90(3) . . ?
C20 C20 3.905(3) . '2 547' ?
C20 C20 3.905(3) . '2 557' ?
C5 H14 3.91(2) . '1 465' ?
C4 H20c 3.91(3) . '2 547' ?
O2 C11 3.912(2) . '2 556' ?
O4 H19b 3.91(3) . '1 545' ?
O2 C4 3.9147(18) . . ?
C11 C7 3.915(2) . . ?
C18 H12 3.92(2) . . ?
O2 C17 3.917(2) . '2 546' ?
O3 C20 3.921(2) . '2 547' ?
O4 H7 3.924(17) . . ?
O4 H5 3.926(18) . '1 655' ?
C6 H15 3.93(2) . '1 455' ?
C20 H19a 3.93(2) . '1 565' ?
C2 C4 3.931(2) . '1 545' ?
O4 C15 3.932(2) . . ?
C19 H20b 3.93(3) . '2 547' ?
C17 H19a 3.94(2) . . ?
C5 H8b 3.94(2) . . ?
C18 H8b 3.94(2) . . ?
C9 C9 3.940(2) . '2 556' ?
C9 C9 3.940(2) . '2 546' ?
C3 H16 3.94(2) . . ?
C11 H8a 3.94(2) . '2 546' ?
O1 O1 3.9431(16) . '2 556' ?
O1 O1 3.9431(16) . '2 546' ?
C19 H20b 3.94(3) . '1 545' ?
Cl H20a 3.95(2) . '1 445' ?
C20 H20a 3.95(2) . '2 547' ?
C11 H8b 3.95(2) . '2 546' ?
C5 C1 3.951(2) . '1 565' ?
Cl C6 3.9515(17) . '2 447' ?
C6 C20 3.957(2) . '2 547' ?
C14 H8a 3.96(2) . '1 655' ?
C18 H20c 3.96(3) . '2 547' ?
C4 H20b 3.97(3) . '1 545' ?
C6 C13 3.967(2) . '1 455' ?
C20 C19 3.968(3) . '2 557' ?
C11 H6 3.98(2) . '1 655' ?
C6 H7 3.977(18) . . ?
O2 H8a 3.979(19) . '1 545' ?
C17 H3 3.982(19) . '1 565' ?
C16 H13 3.98(2) . '2 646' ?
C5 C9 3.988(2) . . ?
Cl C3 3.9926(16) . . ?
C19 C16 3.997(3) . '1 565' ?
C12 H8b 4.00(2) . '2 546' ?
Cl C5 3.9999(17) . . ?

_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?

_geom_special_details            ?


_cell_special_details            
;      ?
;

_exptl_special_details           
;      ?
;

_diffrn_special_details          
;      ?
;

_chemical_compound_source        ?
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_analytical     ?
_chemical_formula_structural     ?

_exptl_crystal_F_000             372

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              -17
_reflns_limit_l_max              17
_reflns_number_observed          ?
_reflns_d_resolution_high        .837
_reflns_d_resolution_low         15.084

_diffrn_reflns_av_sigmaI/netI    .035
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      100
_diffrn_radiation_source         'micro source'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'Bruker APEX-II CCD'

_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .032
_refine_ls_wR_factor_all         .025
_refine_ls_goodness_of_fit_all   .989
_refine_ls_shift/su_mean         .



#==========================================================================
#       Structure Factor lists should be submitted as separate files
#==========================================================================

#data_<structure> # but for xtal use the refln data is needed in same block



#-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
