#------------------------------------------------------------------------------
#$Date: 2016-03-13 15:25:55 +0200 (Sun, 13 Mar 2016) $
#$Revision: 178180 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/28/1542810.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1542810
loop_
_publ_author_name
'Dubey, Ritesh'
'Desiraju, Gautam R.'
_publ_section_title
;
 Combinatorial selection of molecular conformations and supramolecular
 synthons in quercetin cocrystal landscapes: a route to ternary solids
;
_journal_issue                   4
_journal_name_full               IUCrJ
_journal_page_first              402
_journal_page_last               408
_journal_paper_doi               10.1107/S2052252515009884
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C90 H63 N6 O14'
_chemical_formula_weight         1452.46
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                104.03
_cell_angle_beta                 96.59
_cell_angle_gamma                104.04
_cell_formula_units_Z            2
_cell_length_a                   12.664
_cell_length_b                   13.235
_cell_length_c                   22.191
_cell_measurement_temperature    150(2)
_cell_volume                     3440.593
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.1251
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35694
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.064
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         15699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1836
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0849P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.2131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7254
_reflns_number_total             15699
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lc5063.cif
_cod_data_source_block           QDP_PYR
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4287 2015-11-16 14:04:37Z antanas 
;
_cod_original_cell_volume        3440.5
_cod_database_code               1542810
_publcif_datablock.id            {9b149b40-6adf-464b-9441-3f40cbee8579}
_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.
;
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.990
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C72 C 0.2960(3) 0.4648(3) 0.00372(19) 0.0477(10) Uiso 1 1 d . .
H72 H 0.2256 0.4546 0.0159 0.057 Uiso 1 1 calc R U
C68 C 0.6979(3) 0.5416(3) 0.05715(19) 0.0467(10) Uiso 1 1 d . .
H68 H 0.7638 0.5573 0.0871 0.056 Uiso 1 1 calc R U
H37 H 0.424(3) 0.387(3) 0.4304(16) 0.051(11) Uiso 1 1 d . .
H48 H 0.735(3) 0.097(3) 0.1070(17) 0.059(12) Uiso 1 1 d . .
H49 H 0.715(3) 0.302(2) 0.0786(14) 0.029(9) Uiso 1 1 d . .
H8O H -0.043(3) 0.592(3) 0.4042(18) 0.049(12) Uiso 1 1 d . .
H9O H 0.301(3) 0.474(3) 0.2524(17) 0.051(12) Uiso 1 1 d . .
H36 H 0.403(4) 0.593(3) 0.415(2) 0.085(16) Uiso 1 1 d . .
H2O H 1.117(4) 0.449(4) 0.090(2) 0.104(18) Uiso 1 1 d . .
H6O H 0.823(3) -0.256(3) 0.2242(19) 0.067(14) Uiso 1 1 d . .
H4O H 1.151(4) 0.158(4) 0.091(2) 0.102(18) Uiso 1 1 d . .
H12O H 0.126(4) -0.175(4) 0.268(2) 0.096(16) Uiso 1 1 d . .
H11O H 0.318(5) 0.192(4) 0.263(3) 0.12(2) Uiso 1 1 d . .
H5O H 0.950(4) -0.204(4) 0.114(2) 0.094(17) Uiso 1 1 d . .
H1O H 0.797(4) 0.577(3) 0.263(2) 0.083(16) Uiso 1 1 d . .
H13O H -0.022(4) -0.245(4) 0.371(2) 0.098(18) Uiso 1 1 d . .
O7 O 0.91738(18) 0.26591(16) 0.20916(10) 0.0258(5) Uani 1 1 d . .
O4 O 1.0928(2) 0.13725(18) 0.11818(12) 0.0351(6) Uani 1 1 d . .
O1 O 0.8457(2) 0.60651(18) 0.23633(11) 0.0322(6) Uani 1 1 d . .
O3 O 1.1323(2) 0.33135(18) 0.09261(11) 0.0358(6) Uani 1 1 d . .
O6 O 0.7933(2) -0.2005(2) 0.24281(12) 0.0405(7) Uani 1 1 d . .
O5 O 0.9180(2) -0.20211(18) 0.15121(12) 0.0388(7) Uani 1 1 d . .
O2 O 1.0967(2) 0.5189(2) 0.10596(12) 0.0384(6) Uani 1 1 d . .
C9 C 0.9664(3) 0.1880(2) 0.18186(15) 0.0243(7) Uani 1 1 d . .
C2 C 0.8785(3) 0.4330(3) 0.22365(15) 0.0263(8) Uani 1 1 d . .
H2 H 0.8272 0.4126 0.2496 0.032 Uiso 1 1 calc R U
C10 C 0.9235(3) 0.0865(3) 0.19773(15) 0.0252(7) Uani 1 1 d . .
C7 C 1.0666(3) 0.3139(3) 0.12974(15) 0.0282(8) Uani 1 1 d . .
C6 C 1.0109(3) 0.3902(2) 0.15735(15) 0.0249(7) Uani 1 1 d . .
C13 C 0.8364(3) -0.1067(3) 0.22755(16) 0.0289(8) Uani 1 1 d . .
C1 C 0.9368(3) 0.3641(2) 0.19682(15) 0.0251(8) Uani 1 1 d . .
C8 C 1.0416(3) 0.2108(3) 0.14438(15) 0.0281(8) Uani 1 1 d . .
C4 C 0.9718(3) 0.5641(3) 0.17219(15) 0.0300(8) Uani 1 1 d . .
H4 H 0.9836 0.6332 0.1646 0.036 Uiso 1 1 calc R U
C11 C 0.9438(3) -0.0098(3) 0.16656(15) 0.0279(8) Uani 1 1 d . .
H11 H 0.9881 -0.0094 0.1348 0.034 Uiso 1 1 calc R U
C12 C 0.9009(3) -0.1057(3) 0.18079(15) 0.0273(8) Uani 1 1 d . .
C14 C 0.8143(3) -0.0126(3) 0.25776(16) 0.0306(8) Uani 1 1 d . .
H14 H 0.7691 -0.0136 0.2891 0.037 Uiso 1 1 calc R U
C3 C 0.8975(3) 0.5336(3) 0.21149(15) 0.0261(8) Uani 1 1 d . .
C15 C 0.8565(3) 0.0834(3) 0.24340(16) 0.0287(8) Uani 1 1 d . .
H15 H 0.8399 0.1476 0.2647 0.034 Uiso 1 1 calc R U
C5 C 1.0266(3) 0.4930(3) 0.14518(15) 0.0287(8) Uani 1 1 d . .
O8 O -0.0016(2) 0.61531(19) 0.37832(12) 0.0361(6) Uani 1 1 d . .
O11 O 0.2687(2) 0.15626(19) 0.27997(12) 0.0333(6) Uani 1 1 d . .
O14 O 0.06809(18) 0.27392(16) 0.35320(10) 0.0266(5) Uani 1 1 d . .
O10 O 0.3123(2) 0.35139(18) 0.25436(11) 0.0360(6) Uani 1 1 d . .
O12 O 0.0698(2) -0.18951(17) 0.30045(11) 0.0339(6) Uani 1 1 d . .
O13 O -0.0423(2) -0.1838(2) 0.39704(12) 0.0402(7) Uani 1 1 d . .
O9 O 0.2743(2) 0.5382(2) 0.26521(12) 0.0379(6) Uani 1 1 d . .
C22 C 0.2352(3) 0.3290(3) 0.28517(15) 0.0259(8) Uani 1 1 d . .
C21 C 0.1740(3) 0.4024(2) 0.30770(15) 0.0246(7) Uani 1 1 d . .
C23 C 0.2089(3) 0.2267(3) 0.29956(15) 0.0247(7) Uani 1 1 d . .
C19 C 0.1356(3) 0.5763(3) 0.32186(16) 0.0311(8) Uani 1 1 d . .
H19 H 0.1505 0.6465 0.3156 0.037 Uiso 1 1 calc R U
C24 C 0.1273(3) 0.2016(3) 0.33287(15) 0.0250(7) Uani 1 1 d . .
C25 C 0.0869(3) 0.1017(2) 0.35086(15) 0.0241(7) Uani 1 1 d . .
N4 N 0.9643(2) 0.2009(2) -0.05406(14) 0.0358(7) Uani 1 1 d . .
C27 C 0.0599(3) -0.0913(3) 0.33222(15) 0.0267(8) Uani 1 1 d . .
C16 C 0.0916(3) 0.3731(2) 0.34175(15) 0.0256(8) Uani 1 1 d . .
C17 C 0.0300(3) 0.4415(2) 0.36601(15) 0.0267(8) Uani 1 1 d . .
H17 H -0.0263 0.4193 0.3888 0.032 Uiso 1 1 calc R U
C26 C 0.1029(3) 0.0043(3) 0.31767(15) 0.0254(7) Uani 1 1 d . .
H26 H 0.1440 0.0037 0.2845 0.030 Uiso 1 1 calc R U
C30 C 0.0278(3) 0.1006(3) 0.39988(15) 0.0289(8) Uani 1 1 d . .
H30 H 0.0161 0.1662 0.4231 0.035 Uiso 1 1 calc R U
C18 C 0.0531(3) 0.5429(3) 0.35602(16) 0.0293(8) Uani 1 1 d . .
C52 C 0.9291(3) 0.1229(3) -0.02611(17) 0.0362(9) Uani 1 1 d . .
H52 H 0.9555 0.0605 -0.0353 0.043 Uiso 1 1 calc R U
C20 C 0.1940(3) 0.5065(3) 0.29788(16) 0.0284(8) Uani 1 1 d . .
C51 C 0.8560(3) 0.1295(3) 0.01544(16) 0.0326(8) Uani 1 1 d . .
H51 H 0.8339 0.0726 0.0345 0.039 Uiso 1 1 calc R U
C29 C -0.0144(3) 0.0053(3) 0.41524(16) 0.0310(8) Uani 1 1 d . .
H29 H -0.0539 0.0059 0.4491 0.037 Uiso 1 1 calc R U
N3 N 0.4657(3) 0.1930(2) 0.22988(14) 0.0401(8) Uani 1 1 d . .
C28 C 0.0009(3) -0.0899(3) 0.38156(16) 0.0287(8) Uani 1 1 d . .
C49 C 0.7375(3) 0.2320(3) 0.07313(17) 0.0331(9) Uani 1 1 d . .
C45 C 0.6250(3) 0.1801(3) 0.15173(16) 0.0323(8) Uani 1 1 d . .
C50 C 0.8147(3) 0.2185(3) 0.02949(15) 0.0304(8) Uani 1 1 d . .
C48 C 0.7032(3) 0.1663(3) 0.10793(16) 0.0334(9) Uani 1 1 d . .
C43 C 0.5132(3) 0.1122(3) 0.22110(16) 0.0371(9) Uani 1 1 d . .
H43 H 0.4922 0.0584 0.2424 0.045 Uiso 1 1 calc R U
C44 C 0.5909(3) 0.1022(3) 0.18289(16) 0.0358(9) Uani 1 1 d . .
H44 H 0.6209 0.0421 0.1779 0.043 Uiso 1 1 calc R U
C54 C 0.8529(3) 0.2991(3) 0.00071(16) 0.0366(9) Uani 1 1 d . .
H54 H 0.8282 0.3625 0.0091 0.044 Uiso 1 1 calc R U
C53 C 0.9264(3) 0.2876(3) -0.03983(17) 0.0401(10) Uani 1 1 d . .
H53 H 0.9513 0.3443 -0.0586 0.048 Uiso 1 1 calc R U
C46 C 0.5790(3) 0.2661(3) 0.16236(18) 0.0409(10) Uani 1 1 d . .
H46 H 0.6015 0.3233 0.1436 0.049 Uiso 1 1 calc R U
C47 C 0.5000(3) 0.2684(3) 0.20048(18) 0.0433(10) Uani 1 1 d . .
H47 H 0.4683 0.3273 0.2061 0.052 Uiso 1 1 calc R U
N1 N 0.7018(2) 0.5533(2) 0.30844(13) 0.0313(7) Uani 1 1 d . .
N2 N 0.1331(2) 0.4277(2) 0.54080(13) 0.0334(7) Uani 1 1 d . .
C36 C 0.4332(3) 0.5286(3) 0.40918(16) 0.0324(9) Uani 1 1 d . .
C38 C 0.3042(3) 0.4466(3) 0.47138(15) 0.0284(8) Uani 1 1 d . .
C32 C 0.5788(3) 0.4533(3) 0.36100(16) 0.0358(9) Uani 1 1 d . .
H32 H 0.5563 0.3900 0.3746 0.043 Uiso 1 1 calc R U
C35 C 0.6496(3) 0.6302(3) 0.32030(17) 0.0356(9) Uani 1 1 d . .
H35 H 0.6740 0.6926 0.3061 0.043 Uiso 1 1 calc R U
C37 C 0.3947(3) 0.4515(3) 0.43540(16) 0.0313(8) Uani 1 1 d . .
C33 C 0.5247(3) 0.5334(3) 0.37335(16) 0.0301(8) Uani 1 1 d . .
C39 C 0.2504(3) 0.5264(3) 0.48437(16) 0.0335(9) Uani 1 1 d . .
H39 H 0.2711 0.5892 0.4700 0.040 Uiso 1 1 calc R U
C41 C 0.1856(3) 0.3512(3) 0.52799(16) 0.0330(9) Uani 1 1 d . .
H41 H 0.1640 0.2898 0.5435 0.040 Uiso 1 1 calc R U
C42 C 0.2696(3) 0.3567(3) 0.49344(16) 0.0322(8) Uani 1 1 d . .
H42 H 0.3035 0.2994 0.4848 0.039 Uiso 1 1 calc R U
C31 C 0.6653(3) 0.4666(3) 0.32887(17) 0.0365(9) Uani 1 1 d . .
H31 H 0.7011 0.4108 0.3207 0.044 Uiso 1 1 calc R U
C34 C 0.5624(3) 0.6236(3) 0.35213(17) 0.0359(9) Uani 1 1 d . .
H34 H 0.5280 0.6806 0.3596 0.043 Uiso 1 1 calc R U
C40 C 0.1660(3) 0.5134(3) 0.51861(16) 0.0363(9) Uani 1 1 d . .
H40 H 0.1291 0.5685 0.5269 0.044 Uiso 1 1 calc R U
N5 N 0.2103(3) 0.8224(2) 0.21614(15) 0.0426(8) Uani 1 1 d . .
N6 N 0.7524(3) 0.8407(2) -0.04139(15) 0.0401(8) Uani 1 1 d . .
C65 C 0.7566(3) 0.8043(3) 0.00896(19) 0.0460(10) Uani 1 1 d . .
H65 H 0.8175 0.7776 0.0193 0.055 Uiso 1 1 calc R U
C58 C 0.3109(5) 0.8868(4) 0.1421(2) 0.0739(17) Uani 1 1 d . .
H58 H 0.3220 0.9348 0.1163 0.089 Uiso 1 1 calc R U
C62 C 0.5871(3) 0.8407(4) 0.0325(2) 0.0602(14) Uani 1 1 d . .
C55 C 0.2706(4) 0.7541(3) 0.2141(2) 0.0572(13) Uani 1 1 d . .
H55 H 0.2568 0.7047 0.2389 0.069 Uiso 1 1 calc R U
C64 C 0.6650(4) 0.8748(3) -0.0547(2) 0.0523(11) Uani 1 1 d . .
H64 H 0.6584 0.8993 -0.0914 0.063 Uiso 1 1 calc R U
C59 C 0.2303(4) 0.8888(3) 0.18050(19) 0.0533(12) Uani 1 1 d . .
H59 H 0.1887 0.9397 0.1808 0.064 Uiso 1 1 calc R U
C66 C 0.6779(4) 0.8026(3) 0.0477(2) 0.0541(12) Uani 1 1 d . .
H66 H 0.6854 0.7761 0.0837 0.065 Uiso 1 1 calc R U
C60 C 0.4664(6) 0.8094(5) 0.1042(3) 0.151(4) Uani 1 1 d . .
C56 C 0.3520(4) 0.7490(4) 0.1786(2) 0.0689(15) Uani 1 1 d . .
H56 H 0.3928 0.6979 0.1803 0.083 Uiso 1 1 calc R U
C61 C 0.4977(5) 0.8423(6) 0.0694(3) 0.127(3) Uani 1 1 d . .
C57 C 0.3747(5) 0.8147(4) 0.1418(2) 0.0747(17) Uani 1 1 d . .
C63 C 0.5841(4) 0.8773(4) -0.0198(2) 0.0688(15) Uani 1 1 d . .
H63 H 0.5249 0.9048 -0.0319 0.083 Uiso 1 1 calc R U
C93 C 0.4869(3) 0.8602(3) 0.48052(18) 0.0369(9) Uani 1 1 d . .
C80 C 0.4653(4) 0.8725(3) 0.41862(19) 0.0446(10) Uani 1 1 d . .
C89 C 0.4195(3) 0.8279(3) 0.57593(18) 0.0390(9) Uani 1 1 d . .
C76 C 0.5978(3) 0.8747(3) 0.51029(19) 0.0414(10) Uani 1 1 d . .
C92 C 0.3988(3) 0.8363(3) 0.51379(17) 0.0374(9) Uani 1 1 d . .
C91 C 0.6159(3) 0.8654(3) 0.57330(19) 0.0417(10) Uani 1 1 d . .
H91 H 0.6894 0.8758 0.5938 0.050 Uiso 1 1 calc R U
C83 C 0.2714(4) 0.8362(3) 0.4232(2) 0.0521(12) Uani 1 1 d . .
H83 H 0.1981 0.8285 0.4035 0.063 Uiso 1 1 calc R U
C90 C 0.5323(3) 0.8426(3) 0.60448(18) 0.0408(10) Uani 1 1 d . .
H90 H 0.5478 0.8359 0.6460 0.049 Uiso 1 1 calc R U
C87 C 0.2244(4) 0.7978(3) 0.5798(2) 0.0524(11) Uani 1 1 d . .
H87 H 0.1656 0.7859 0.6025 0.063 Uiso 1 1 calc R U
C88 C 0.3318(4) 0.8076(3) 0.6079(2) 0.0482(11) Uani 1 1 d . .
H88 H 0.3454 0.8004 0.6495 0.058 Uiso 1 1 calc R U
C78 C 0.6606(4) 0.9099(3) 0.4164(2) 0.0597(13) Uani 1 1 d . .
H78 H 0.7195 0.9256 0.3942 0.072 Uiso 1 1 calc R U
C82 C 0.3536(4) 0.8581(3) 0.3914(2) 0.0535(12) Uani 1 1 d . .
H82 H 0.3370 0.8642 0.3498 0.064 Uiso 1 1 calc R U
C84 C 0.2885(3) 0.8239(3) 0.48470(19) 0.0423(10) Uani 1 1 d . .
C86 C 0.2035(3) 0.8053(3) 0.5194(2) 0.0493(11) Uani 1 1 d . .
H86 H 0.1297 0.7977 0.5005 0.059 Uiso 1 1 calc R U
C77 C 0.6837(4) 0.9000(3) 0.4773(2) 0.0493(11) Uani 1 1 d . .
H77 H 0.7580 0.9105 0.4964 0.059 Uiso 1 1 calc R U
C79 C 0.5541(4) 0.8975(3) 0.3878(2) 0.0560(12) Uani 1 1 d . .
H79 H 0.5409 0.9059 0.3466 0.067 Uiso 1 1 calc R U
C69 C 0.5932(3) 0.5249(3) 0.07733(18) 0.0364(9) Uani 1 1 d . .
C70 C 0.4964(3) 0.5031(3) 0.03185(16) 0.0315(8) Uani 1 1 d . .
C71 C 0.3922(3) 0.4862(3) 0.05060(17) 0.0377(9) Uani 1 1 d . .
C73 C 0.3871(3) 0.4916(3) 0.11384(19) 0.0495(11) Uani 1 1 d . .
H73 H 0.3172 0.4786 0.1267 0.059 Uiso 1 1 calc R U
C75 C 0.5842(3) 0.5326(3) 0.13992(18) 0.0422(10) Uani 1 1 d . .
H75 H 0.6494 0.5499 0.1706 0.051 Uiso 1 1 calc R U
C74 C 0.4832(3) 0.5158(3) 0.15835(19) 0.0462(10) Uani 1 1 d . .
H74 H 0.4788 0.5205 0.2014 0.055 Uiso 1 1 calc R U
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'
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
C68 C72 C71 122.1(4) 2_665
C68 C72 H72 119.0 2_665
C71 C72 H72 119.0 .
C72 C68 C69 120.7(4) 2_665
C72 C68 H68 119.6 2_665
C69 C68 H68 119.6 .
C1 O7 C9 121.9(2) .
C8 O4 H4O 119(3) .
C3 O1 H1O 110(3) .
C13 O6 H6O 112(2) .
C12 O5 H5O 116(3) .
C5 O2 H2O 102(3) .
C8 C9 O7 120.0(3) .
C8 C9 C10 128.9(3) .
O7 C9 C10 111.1(3) .
C1 C2 C3 117.7(3) .
C1 C2 H2 121.1 .
C3 C2 H2 121.1 .
C11 C10 C15 118.1(3) .
C11 C10 C9 121.8(3) .
C15 C10 C9 120.0(3) .
O3 C7 C6 123.1(3) .
O3 C7 C8 119.8(3) .
C6 C7 C8 117.1(3) .
C1 C6 C5 117.9(3) .
C1 C6 C7 119.9(3) .
C5 C6 C7 122.2(3) .
O6 C13 C14 119.8(3) .
O6 C13 C12 120.8(3) .
C14 C13 C12 119.4(3) .
O7 C1 C2 117.0(3) .
O7 C1 C6 120.3(3) .
C2 C1 C6 122.7(3) .
O4 C8 C9 121.4(3) .
O4 C8 C7 117.8(3) .
C9 C8 C7 120.8(3) .
C5 C4 C3 119.2(3) .
C5 C4 H4 120.4 .
C3 C4 H4 120.4 .
C12 C11 C10 121.4(3) .
C12 C11 H11 119.3 .
C10 C11 H11 119.3 .
O5 C12 C11 123.5(3) .
O5 C12 C13 116.9(3) .
C11 C12 C13 119.6(3) .
C13 C14 C15 121.2(3) .
C13 C14 H14 119.4 .
C15 C14 H14 119.4 .
O1 C3 C2 121.9(3) .
O1 C3 C4 116.4(3) .
C2 C3 C4 121.7(3) .
C14 C15 C10 120.2(3) .
C14 C15 H15 119.9 .
C10 C15 H15 119.9 .
O2 C5 C4 120.6(3) .
O2 C5 C6 118.7(3) .
C4 C5 C6 120.7(3) .
C18 O8 H8O 110(2) .
C23 O11 H11O 104(4) .
C16 O14 C24 120.9(2) .
C27 O12 H12O 107(2) .
C28 O13 H13O 111(3) .
C20 O9 H9O 103(2) .
O10 C22 C21 122.7(3) .
O10 C22 C23 119.9(3) .
C21 C22 C23 117.4(3) .
C16 C21 C20 117.6(3) .
C16 C21 C22 119.7(3) .
C20 C21 C22 122.7(3) .
C24 C23 O11 120.9(3) .
C24 C23 C22 120.7(3) .
O11 C23 C22 118.4(3) .
C20 C19 C18 119.2(3) .
C20 C19 H19 120.4 .
C18 C19 H19 120.4 .
C23 C24 O14 120.5(3) .
C23 C24 C25 128.8(3) .
O14 C24 C25 110.6(3) .
C30 C25 C26 118.2(3) .
C30 C25 C24 120.8(3) .
C26 C25 C24 120.9(3) .
C53 N4 C52 117.2(3) .
O12 C27 C26 124.0(3) .
O12 C27 C28 116.7(3) .
C26 C27 C28 119.2(3) .
O14 C16 C17 116.5(3) .
O14 C16 C21 120.8(3) .
C17 C16 C21 122.7(3) .
C18 C17 C16 117.8(3) .
C18 C17 H17 121.1 .
C16 C17 H17 121.1 .
C27 C26 C25 121.2(3) .
C27 C26 H26 119.4 .
C25 C26 H26 119.4 .
C29 C30 C25 120.9(3) .
C29 C30 H30 119.6 .
C25 C30 H30 119.6 .
O8 C18 C17 122.1(3) .
O8 C18 C19 116.3(3) .
C17 C18 C19 121.6(3) .
N4 C52 C51 122.7(3) .
N4 C52 H52 118.7 .
C51 C52 H52 118.7 .
O9 C20 C19 119.7(3) .
O9 C20 C21 119.2(3) .
C19 C20 C21 121.1(3) .
C52 C51 C50 120.4(3) .
C52 C51 H51 119.8 .
C50 C51 H51 119.8 .
C28 C29 C30 120.1(3) .
C28 C29 H29 120.0 .
C30 C29 H29 120.0 .
C43 N3 C47 115.9(3) .
C29 C28 O13 119.3(3) .
C29 C28 C27 120.4(3) .
O13 C28 C27 120.3(3) .
C48 C49 C50 125.8(3) .
C48 C49 H49 119.4(18) .
C50 C49 H49 114.6(18) .
C46 C45 C44 116.6(3) .
C46 C45 C48 123.5(3) .
C44 C45 C48 119.9(3) .
C51 C50 C54 116.1(3) .
C51 C50 C49 123.8(3) .
C54 C50 C49 120.0(3) .
C49 C48 C45 125.6(3) .
C49 C48 H48 120(2) .
C45 C48 H48 114(2) .
N3 C43 C44 123.9(3) .
N3 C43 H43 118.0 .
C44 C43 H43 118.0 .
C43 C44 C45 119.8(3) .
C43 C44 H44 120.1 .
C45 C44 H44 120.1 .
C53 C54 C50 120.4(3) .
C53 C54 H54 119.8 .
C50 C54 H54 119.8 .
N4 C53 C54 123.2(3) .
N4 C53 H53 118.4 .
C54 C53 H53 118.4 .
C47 C46 C45 119.6(4) .
C47 C46 H46 120.2 .
C45 C46 H46 120.2 .
N3 C47 C46 124.1(4) .
N3 C47 H47 118.0 .
C46 C47 H47 118.0 .
C31 N1 C35 116.8(3) .
C41 N2 C40 116.8(3) .
C37 C36 C33 125.4(4) .
C37 C36 H36 120(3) .
C33 C36 H36 114(3) .
C39 C38 C42 117.7(3) .
C39 C38 C37 123.7(3) .
C42 C38 C37 118.6(3) .
C31 C32 C33 119.3(3) .
C31 C32 H32 120.4 .
C33 C32 H32 120.4 .
N1 C35 C34 123.2(3) .
N1 C35 H35 118.4 .
C34 C35 H35 118.4 .
C36 C37 C38 125.7(3) .
C36 C37 H37 121(2) .
C38 C37 H37 113(2) .
C32 C33 C34 117.1(3) .
C32 C33 C36 123.6(3) .
C34 C33 C36 119.3(3) .
C38 C39 C40 118.9(3) .
C38 C39 H39 120.5 .
C40 C39 H39 120.5 .
N2 C41 C42 123.4(3) .
N2 C41 H41 118.3 .
C42 C41 H41 118.3 .
C41 C42 C38 119.5(3) .
C41 C42 H42 120.3 .
C38 C42 H42 120.3 .
N1 C31 C32 123.9(3) .
N1 C31 H31 118.1 .
C32 C31 H31 118.1 .
C35 C34 C33 119.8(3) .
C35 C34 H34 120.1 .
C33 C34 H34 120.1 .
N2 C40 C39 123.8(3) .
N2 C40 H40 118.1 .
C39 C40 H40 118.1 .
C55 N5 C59 116.3(4) .
C65 N6 C64 115.6(4) .
N6 C65 C66 124.2(4) .
N6 C65 H65 117.9 .
C66 C65 H65 117.9 .
C57 C58 C59 120.1(4) .
C57 C58 H58 119.9 .
C59 C58 H58 119.9 .
C63 C62 C66 116.3(4) .
C63 C62 C61 120.0(6) .
C66 C62 C61 123.8(6) .
N5 C55 C56 124.6(4) .
N5 C55 H55 117.7 .
C56 C55 H55 117.7 .
N6 C64 C63 124.8(5) .
N6 C64 H64 117.6 .
C63 C64 H64 117.6 .
N5 C59 C58 122.2(4) .
N5 C59 H59 118.9 .
C58 C59 H59 118.9 .
C65 C66 C62 118.5(4) .
C65 C66 H66 120.8 .
C62 C66 H66 120.8 .
C61 C60 C57 138.1(11) .
C57 C56 C55 121.0(5) .
C57 C56 H56 119.5 .
C55 C56 H56 119.5 .
C60 C61 C62 139.7(11) .
C56 C57 C58 115.7(4) .
C56 C57 C60 120.2(6) .
C58 C57 C60 124.1(6) .
C64 C63 C62 120.5(5) .
C64 C63 H63 119.7 .
C62 C63 H63 119.7 .
C92 C93 C80 120.4(4) .
C92 C93 C76 119.4(4) .
C80 C93 C76 120.1(4) .
C79 C80 C82 123.4(4) .
C79 C80 C93 118.7(4) .
C82 C80 C93 117.8(4) .
C88 C89 C92 119.6(4) .
C88 C89 C90 122.2(4) .
C92 C89 C90 118.2(4) .
C77 C76 C93 118.7(4) .
C77 C76 C91 123.1(4) .
C93 C76 C91 118.2(4) .
C89 C92 C93 121.0(4) .
C89 C92 C84 119.5(4) .
C93 C92 C84 119.5(4) .
C90 C91 C76 122.1(4) .
C90 C91 H91 118.9 .
C76 C91 H91 118.9 .
C82 C83 C84 123.0(4) .
C82 C83 H83 118.5 .
C84 C83 H83 118.5 .
C91 C90 C89 121.1(4) .
C91 C90 H90 119.4 .
C89 C90 H90 119.4 .
C86 C87 C88 120.1(4) .
C86 C87 H87 120.0 .
C88 C87 H87 120.0 .
C87 C88 C89 120.7(4) .
C87 C88 H88 119.6 .
C89 C88 H88 119.6 .
C79 C78 C77 121.3(5) .
C79 C78 H78 119.3 .
C77 C78 H78 119.3 .
C83 C82 C80 121.3(4) .
C83 C82 H82 119.3 .
C80 C82 H82 119.3 .
C86 C84 C83 123.4(4) .
C86 C84 C92 118.7(4) .
C83 C84 C92 117.9(4) .
C87 C86 C84 121.5(4) .
C87 C86 H86 119.3 .
C84 C86 H86 119.3 .
C78 C77 C76 120.3(4) .
C78 C77 H77 119.9 .
C76 C77 H77 119.9 .
C78 C79 C80 120.9(5) .
C78 C79 H79 119.6 .
C80 C79 H79 119.6 .
C75 C69 C70 119.4(3) .
C75 C69 C68 122.2(4) .
C70 C69 C68 118.4(3) .
C70 C70 C71 120.1(4) 2_665
C70 C70 C69 120.4(4) 2_665
C71 C70 C69 119.5(3) .
C73 C71 C70 119.0(3) .
C73 C71 C72 122.8(4) .
C70 C71 C72 118.2(3) .
C74 C73 C71 120.9(4) .
C74 C73 H73 119.5 .
C71 C73 H73 119.5 .
C74 C75 C69 121.4(4) .
C74 C75 H75 119.3 .
C69 C75 H75 119.3 .
C75 C74 C73 119.8(4) .
C75 C74 H74 120.1 .
C73 C74 H74 120.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C72 C68 1.345(5) 2_665
C72 C71 1.430(5) .
C72 H72 0.9500 .
C68 C72 1.345(5) 2_665
C68 C69 1.431(5) .
C68 H68 0.9500 .
O7 C1 1.362(4) .
O7 C9 1.381(4) .
O4 C8 1.351(4) .
O4 H4O 1.02(5) .
O1 C3 1.340(4) .
O1 H1O 0.99(4) .
O3 C7 1.258(4) .
O6 C13 1.368(4) .
O6 H6O 0.94(4) .
O5 C12 1.366(4) .
O5 H5O 0.97(5) .
O2 C5 1.356(4) .
O2 H2O 1.01(5) .
C9 C8 1.362(4) .
C9 C10 1.464(4) .
C2 C1 1.377(4) .
C2 C3 1.393(4) .
C2 H2 0.9500 .
C10 C11 1.393(4) .
C10 C15 1.396(4) .
C7 C6 1.428(4) .
C7 C8 1.448(4) .
C6 C1 1.395(4) .
C6 C5 1.422(4) .
C13 C14 1.373(4) .
C13 C12 1.393(4) .
C4 C5 1.366(4) .
C4 C3 1.408(4) .
C4 H4 0.9500 .
C11 C12 1.380(4) .
C11 H11 0.9500 .
C14 C15 1.382(4) .
C14 H14 0.9500 .
C15 H15 0.9500 .
O8 C18 1.347(4) .
O8 H8O 0.88(4) .
O11 C23 1.361(4) .
O11 H11O 0.87(5) .
O14 C16 1.365(4) .
O14 C24 1.378(4) .
O10 C22 1.273(4) .
O12 C27 1.363(4) .
O12 H12O 1.09(5) .
O13 C28 1.372(4) .
O13 H13O 0.98(5) .
O9 C20 1.359(4) .
O9 H9O 0.98(4) .
C22 C21 1.419(4) .
C22 C23 1.436(4) .
C21 C16 1.391(4) .
C21 C20 1.414(4) .
C23 C24 1.361(4) .
C19 C20 1.365(4) .
C19 C18 1.408(4) .
C19 H19 0.9500 .
C24 C25 1.464(4) .
C25 C30 1.390(4) .
C25 C26 1.395(4) .
N4 C53 1.331(4) .
N4 C52 1.342(4) .
C27 C26 1.380(4) .
C27 C28 1.394(4) .
C16 C17 1.386(4) .
C17 C18 1.380(4) .
C17 H17 0.9500 .
C26 H26 0.9500 .
C30 C29 1.384(4) .
C30 H30 0.9500 .
C52 C51 1.382(5) .
C52 H52 0.9500 .
C51 C50 1.384(4) .
C51 H51 0.9500 .
C29 C28 1.371(4) .
C29 H29 0.9500 .
N3 C43 1.334(4) .
N3 C47 1.334(4) .
C49 C48 1.326(5) .
C49 C50 1.465(5) .
C49 H49 1.01(3) .
C45 C46 1.384(5) .
C45 C44 1.388(5) .
C45 C48 1.477(5) .
C50 C54 1.389(5) .
C48 H48 1.09(4) .
C43 C44 1.381(5) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C54 C53 1.375(5) .
C54 H54 0.9500 .
C53 H53 0.9500 .
C46 C47 1.383(5) .
C46 H46 0.9500 .
C47 H47 0.9500 .
N1 C31 1.334(4) .
N1 C35 1.335(4) .
N2 C41 1.333(4) .
N2 C40 1.339(4) .
C36 C37 1.315(5) .
C36 C33 1.476(5) .
C36 H36 1.00(4) .
C38 C39 1.382(5) .
C38 C42 1.388(4) .
C38 C37 1.468(5) .
C32 C31 1.373(5) .
C32 C33 1.386(5) .
C32 H32 0.9500 .
C35 C34 1.375(5) .
C35 H35 0.9500 .
C37 H37 1.00(4) .
C33 C34 1.387(5) .
C39 C40 1.382(5) .
C39 H39 0.9500 .
C41 C42 1.379(5) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C31 H31 0.9500 .
C34 H34 0.9500 .
C40 H40 0.9500 .
N5 C55 1.314(5) .
N5 C59 1.317(5) .
N6 C65 1.320(5) .
N6 C64 1.321(5) .
C65 C66 1.389(5) .
C65 H65 0.9500 .
C58 C57 1.392(7) .
C58 C59 1.404(6) .
C58 H58 0.9500 .
C62 C63 1.362(6) .
C62 C66 1.403(6) .
C62 C61 1.471(6) .
C55 C56 1.371(5) .
C55 H55 0.9500 .
C64 C63 1.355(6) .
C64 H64 0.9500 .
C59 H59 0.9500 .
C66 H66 0.9500 .
C60 C61 1.046(9) .
C60 C57 1.510(7) .
C56 C57 1.336(7) .
C56 H56 0.9500 .
C63 H63 0.9500 .
C93 C92 1.421(5) .
C93 C80 1.425(5) .
C93 C76 1.429(5) .
C80 C79 1.395(6) .
C80 C82 1.421(6) .
C89 C88 1.393(5) .
C89 C92 1.410(5) .
C89 C90 1.441(5) .
C76 C77 1.399(5) .
C76 C91 1.430(5) .
C92 C84 1.424(5) .
C91 C90 1.344(5) .
C91 H91 0.9500 .
C83 C82 1.336(6) .
C83 C84 1.412(5) .
C83 H83 0.9500 .
C90 H90 0.9500 .
C87 C86 1.368(6) .
C87 C88 1.391(6) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C78 C79 1.376(6) .
C78 C77 1.394(6) .
C78 H78 0.9500 .
C82 H82 0.9500 .
C84 C86 1.401(6) .
C86 H86 0.9500 .
C77 H77 0.9500 .
C79 H79 0.9500 .
C69 C75 1.388(5) .
C69 C70 1.417(5) .
C70 C70 1.411(7) 2_665
C70 C71 1.412(5) .
C71 C73 1.398(5) .
C73 C74 1.394(5) .
C73 H73 0.9500 .
C75 C74 1.371(5) .
C75 H75 0.9500 .
C74 H74 0.9500 .
