#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:19:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180387 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/56/7205645.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_7205645
loop_
_publ_author_name
'Wahl, Helene'
'Haynes, Delia A.'
'le Roex, Tanya'
_publ_section_title
;
 Solvate formation in lutidinium pamoate salts: a systematic study
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2227
_journal_paper_doi               10.1039/c0ce00528b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C23 H16 O6, 2(C5 H9 N O)'
_chemical_formula_sum            'C33 H34 N2 O8'
_chemical_formula_weight         586.62
_chemical_name_common            'pamoic acid NMP solvate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.6300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.4128(7)
_cell_length_b                   24.7372(11)
_cell_length_c                   16.1320(7)
_cell_measurement_reflns_used    6217
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.232
_cell_measurement_theta_min      2.170
_cell_volume                     5749.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32695
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.9814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         11246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0351P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                7149
_reflns_number_total             11246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00528b.txt
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7205645
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O11 O 0.04944(8) -0.11061(5) 1.15560(7) 0.0341(3) Uani 1 1 d . . .
C12 C -0.01816(12) -0.08014(7) 1.16586(10) 0.0267(4) Uani 1 1 d . . .
N13 N -0.10458(9) -0.09716(6) 1.17647(8) 0.0275(3) Uani 1 1 d . . .
C14 C -0.17037(11) -0.05407(7) 1.19327(10) 0.0290(4) Uani 1 1 d . . .
H14A H -0.1882 -0.0545 1.2521 0.035 Uiso 1 1 calc R . .
H14B H -0.2270 -0.0576 1.1575 0.035 Uiso 1 1 calc R . .
C15 C -0.11710(11) -0.00206(7) 1.17301(10) 0.0300(4) Uani 1 1 d . . .
H15A H -0.1393 0.0133 1.1193 0.036 Uiso 1 1 calc R . .
H15B H -0.1248 0.0254 1.2169 0.036 Uiso 1 1 calc R . .
C16 C -0.01528(11) -0.01975(7) 1.16864(10) 0.0285(4) Uani 1 1 d . . .
H16A H 0.0133 -0.0051 1.1183 0.034 Uiso 1 1 calc R . .
H16B H 0.0208 -0.0071 1.2180 0.034 Uiso 1 1 calc R . .
C17 C -0.13082(13) -0.15370(7) 1.18253(11) 0.0389(5) Uani 1 1 d . . .
H17A H -0.0790 -0.1765 1.1659 0.058 Uiso 1 1 calc R . .
H17B H -0.1849 -0.1607 1.1459 0.058 Uiso 1 1 calc R . .
H17C H -0.1463 -0.1621 1.2399 0.058 Uiso 1 1 calc R . .
O21A O 0.8508(8) 0.3465(5) 1.0196(6) 0.056(2) Uani 0.498(5) 1 d P A 1
C22A C 0.9263(4) 0.3662(3) 0.9970(3) 0.0416(13) Uani 0.498(5) 1 d P A 1
N23A N 0.9986(4) 0.3394(2) 0.9695(3) 0.0397(14) Uani 0.498(5) 1 d P A 1
C24A C 1.0803(4) 0.3722(3) 0.9584(4) 0.0482(15) Uani 0.498(5) 1 d P A 1
H24A H 1.1095 0.3639 0.9051 0.058 Uiso 0.498(5) 1 calc PR A 1
H24B H 1.1264 0.3665 1.0042 0.058 Uiso 0.498(5) 1 calc PR A 1
C25A C 1.0427(4) 0.4299(2) 0.9591(3) 0.0565(16) Uani 0.498(5) 1 d P A 1
H25A H 1.0858 0.4543 0.9901 0.068 Uiso 0.498(5) 1 calc PR A 1
H25B H 1.0336 0.4438 0.9019 0.068 Uiso 0.498(5) 1 calc PR A 1
C26A C 0.9510(5) 0.4258(3) 1.0019(4) 0.0480(19) Uani 0.498(5) 1 d P A 1
H26A H 0.9030 0.4481 0.9730 0.058 Uiso 0.498(5) 1 calc PR A 1
H26B H 0.9573 0.4379 1.0603 0.058 Uiso 0.498(5) 1 calc PR A 1
C27A C 1.0012(4) 0.2803(3) 0.9675(5) 0.056(3) Uani 0.498(5) 1 d P A 1
H27A H 1.0359 0.2669 1.0164 0.085 Uiso 0.498(5) 1 calc PR A 1
H27B H 1.0316 0.2682 0.9172 0.085 Uiso 0.498(5) 1 calc PR A 1
H27C H 0.9377 0.2661 0.9676 0.085 Uiso 0.498(5) 1 calc PR A 1
O21B O 0.8383(8) 0.3494(4) 0.9885(6) 0.048(2) Uani 0.502(5) 1 d P A 2
C22B C 0.9189(3) 0.3340(2) 0.9816(3) 0.0353(13) Uani 0.502(5) 1 d P A 2
N23B N 0.9878(4) 0.3678(2) 0.9671(3) 0.0344(13) Uani 0.502(5) 1 d P A 2
C24B C 1.0774(4) 0.3409(2) 0.9588(3) 0.0373(13) Uani 0.502(5) 1 d P A 2
H24C H 1.1188 0.3481 1.0076 0.045 Uiso 0.502(5) 1 calc PR A 2
H24D H 1.1084 0.3530 0.9081 0.045 Uiso 0.502(5) 1 calc PR A 2
C25B C 1.0525(3) 0.2819(3) 0.9534(6) 0.063(2) Uani 0.502(5) 1 d P A 2
H25C H 1.0953 0.2602 0.9891 0.076 Uiso 0.502(5) 1 calc PR A 2
H25D H 1.0565 0.2689 0.8956 0.076 Uiso 0.502(5) 1 calc PR A 2
C26B C 0.9543(4) 0.2770(3) 0.9827(5) 0.0445(16) Uani 0.502(5) 1 d P A 2
H26C H 0.9165 0.2538 0.9449 0.053 Uiso 0.502(5) 1 calc PR A 2
H26D H 0.9533 0.2617 1.0394 0.053 Uiso 0.502(5) 1 calc PR A 2
C27B C 0.9803(5) 0.4258(3) 0.9679(4) 0.0410(16) Uani 0.502(5) 1 d P A 2
H27D H 0.9157 0.4361 0.9772 0.062 Uiso 0.502(5) 1 calc PR A 2
H27E H 0.9996 0.4403 0.9145 0.062 Uiso 0.502(5) 1 calc PR A 2
H27F H 1.0204 0.4405 1.0125 0.062 Uiso 0.502(5) 1 calc PR A 2
O31 O 0.94081(9) 0.61908(5) 0.83853(8) 0.0420(3) Uani 1 1 d . . .
C32 C 0.96324(13) 0.65676(8) 0.79246(11) 0.0353(5) Uani 1 1 d . . .
N33 N 1.04842(12) 0.66799(7) 0.77143(10) 0.0485(5) Uani 1 1 d . . .
C34 C 1.0541(2) 0.71395(10) 0.71449(13) 0.0740(8) Uani 1 1 d . . .
H34A H 1.0619 0.7017 0.6567 0.089 Uiso 1 1 calc R . .
H34B H 1.1060 0.7383 0.7306 0.089 Uiso 1 1 calc R . .
C35 C 0.9611(2) 0.74130(10) 0.72480(16) 0.0863(9) Uani 1 1 d . . .
H35A H 0.9385 0.7575 0.6718 0.104 Uiso 1 1 calc R . .
H35B H 0.9655 0.7700 0.7675 0.104 Uiso 1 1 calc R . .
C36 C 0.89706(15) 0.69631(8) 0.75164(12) 0.0543(6) Uani 1 1 d . . .
H36A H 0.8511 0.7097 0.7912 0.065 Uiso 1 1 calc R . .
H36B H 0.8639 0.6798 0.7034 0.065 Uiso 1 1 calc R . .
C37 C 1.12827(16) 0.63567(10) 0.79127(18) 0.0854(9) Uani 1 1 d . . .
H37A H 1.1121 0.6081 0.8321 0.128 Uiso 1 1 calc R . .
H37B H 1.1779 0.6587 0.8144 0.128 Uiso 1 1 calc R . .
H37C H 1.1496 0.6180 0.7409 0.128 Uiso 1 1 calc R . .
O41 O 0.02653(9) 0.25767(5) 0.72235(8) 0.0407(3) Uani 1 1 d . . .
C42 C -0.03974(13) 0.28816(8) 0.73699(11) 0.0341(4) Uani 1 1 d . . .
N43 N -0.12207(10) 0.27123(6) 0.76140(9) 0.0387(4) Uani 1 1 d . . .
C44 C -0.19043(13) 0.31417(8) 0.76946(13) 0.0468(5) Uani 1 1 d . . .
H44A H -0.2184 0.3132 0.8248 0.056 Uiso 1 1 calc R . .
H44B H -0.2404 0.3108 0.7263 0.056 Uiso 1 1 calc R . .
C45 C -0.13526(13) 0.36625(8) 0.75804(13) 0.0499(6) Uani 1 1 d . . .
H45A H -0.1662 0.3898 0.7160 0.060 Uiso 1 1 calc R . .
H45B H -0.1294 0.3864 0.8110 0.060 Uiso 1 1 calc R . .
C46 C -0.04063(13) 0.34854(7) 0.72944(11) 0.0385(5) Uani 1 1 d . . .
H46A H -0.0316 0.3596 0.6713 0.046 Uiso 1 1 calc R . .
H46B H 0.0092 0.3647 0.7648 0.046 Uiso 1 1 calc R . .
C47 C -0.14519(13) 0.21471(8) 0.77280(13) 0.0496(6) Uani 1 1 d . . .
H47A H -0.1857 0.2026 0.7266 0.074 Uiso 1 1 calc R . .
H47B H -0.1773 0.2103 0.8251 0.074 Uiso 1 1 calc R . .
H47C H -0.0882 0.1931 0.7744 0.074 Uiso 1 1 calc R . .
O211 O 0.29030(8) 0.03637(5) 0.97771(6) 0.0279(3) Uani 1 1 d . . .
C211 C 0.34998(11) 0.02701(6) 1.04347(9) 0.0229(4) Uani 1 1 d . . .
C212 C 0.32172(11) -0.00813(6) 1.10834(9) 0.0229(4) Uani 1 1 d . . .
C213 C 0.38042(11) -0.01598(6) 1.17591(10) 0.0252(4) Uani 1 1 d . . .
H213 H 0.3611 -0.0383 1.2201 0.030 Uiso 1 1 calc R . .
C214 C 0.46858(11) 0.00846(6) 1.18073(10) 0.0246(4) Uani 1 1 d . . .
C215 C 0.52904(12) -0.00033(7) 1.25032(10) 0.0309(4) Uani 1 1 d . . .
H215 H 0.5084 -0.0212 1.2957 0.037 Uiso 1 1 calc R . .
C216 C 0.61648(12) 0.02075(7) 1.25294(11) 0.0354(5) Uani 1 1 d . . .
H216 H 0.6563 0.0148 1.3000 0.042 Uiso 1 1 calc R . .
C217 C 0.64731(12) 0.05136(7) 1.18561(11) 0.0326(4) Uani 1 1 d . . .
H217 H 0.7086 0.0655 1.1871 0.039 Uiso 1 1 calc R . .
C218 C 0.59060(11) 0.06110(6) 1.11818(10) 0.0273(4) Uani 1 1 d . . .
H218 H 0.6133 0.0817 1.0734 0.033 Uiso 1 1 calc R . .
C219 C 0.49829(11) 0.04111(6) 1.11362(9) 0.0230(4) Uani 1 1 d . . .
C220 C 0.43583(11) 0.05173(6) 1.04498(9) 0.0228(4) Uani 1 1 d . . .
O221 O 0.17859(8) -0.03142(5) 1.04011(7) 0.0335(3) Uani 1 1 d . . .
C221 C 0.23111(11) -0.03636(7) 1.10120(10) 0.0265(4) Uani 1 1 d . . .
O222 O 0.21058(8) -0.06713(5) 1.16476(7) 0.0325(3) Uani 1 1 d . . .
C222 C 0.46478(12) 0.08681(6) 0.97241(10) 0.0265(4) Uani 1 1 d . . .
H22A H 0.5219 0.0711 0.9497 0.032 Uiso 1 1 calc R . .
H22B H 0.4156 0.0844 0.9284 0.032 Uiso 1 1 calc R . .
C223 C 0.48277(12) 0.14623(7) 0.99028(10) 0.0274(4) Uani 1 1 d . . .
O224 O 0.64041(9) 0.13437(5) 0.95652(7) 0.0361(3) Uani 1 1 d . . .
C224 C 0.57071(12) 0.16760(7) 0.98175(10) 0.0304(4) Uani 1 1 d . . .
C225 C 0.59046(13) 0.22321(7) 0.99795(11) 0.0340(4) Uani 1 1 d . . .
C226 C 0.51970(13) 0.25669(7) 1.01969(10) 0.0361(5) Uani 1 1 d . . .
H226 H 0.5328 0.2937 1.0305 0.043 Uiso 1 1 calc R . .
C227 C 0.42856(12) 0.23809(7) 1.02653(10) 0.0309(4) Uani 1 1 d . . .
C228 C 0.35596(13) 0.27379(7) 1.04705(10) 0.0361(5) Uani 1 1 d . . .
H228 H 0.3695 0.3108 1.0574 0.043 Uiso 1 1 calc R . .
C229 C 0.26756(14) 0.25593(7) 1.05213(11) 0.0407(5) Uani 1 1 d . . .
H229 H 0.2195 0.2802 1.0665 0.049 Uiso 1 1 calc R . .
C230 C 0.24706(13) 0.20113(7) 1.03604(11) 0.0394(5) Uani 1 1 d . . .
H230 H 0.1847 0.1889 1.0386 0.047 Uiso 1 1 calc R . .
C231 C 0.31580(12) 0.16525(7) 1.01675(10) 0.0326(4) Uani 1 1 d . . .
H231 H 0.3004 0.1284 1.0068 0.039 Uiso 1 1 calc R . .
C232 C 0.40926(12) 0.18222(7) 1.01141(10) 0.0285(4) Uani 1 1 d . . .
O233 O 0.75208(9) 0.21623(5) 0.97003(8) 0.0461(4) Uani 1 1 d . . .
C233 C 0.68595(14) 0.24416(8) 0.99143(12) 0.0413(5) Uani 1 1 d . . .
O234 O 0.69403(11) 0.29596(5) 1.00974(10) 0.0583(4) Uani 1 1 d . . .
O311 O 0.70363(8) 0.43444(5) 0.87002(7) 0.0308(3) Uani 1 1 d . . .
C311 C 0.63401(11) 0.47175(7) 0.87429(9) 0.0258(4) Uani 1 1 d . . .
C312 C 0.65574(11) 0.52815(7) 0.87255(9) 0.0258(4) Uani 1 1 d . . .
C313 C 0.58500(12) 0.56500(7) 0.87764(9) 0.0271(4) Uani 1 1 d . . .
H313 H 0.5986 0.6025 0.8734 0.033 Uiso 1 1 calc R . .
C314 C 0.49269(12) 0.54865(7) 0.88904(9) 0.0264(4) Uani 1 1 d . . .
C315 C 0.42106(12) 0.58692(7) 0.90220(10) 0.0312(4) Uani 1 1 d . . .
H315 H 0.4346 0.6244 0.8985 0.037 Uiso 1 1 calc R . .
C316 C 0.33351(12) 0.57097(8) 0.91993(10) 0.0343(5) Uani 1 1 d . . .
H316 H 0.2868 0.5970 0.9302 0.041 Uiso 1 1 calc R . .
C317 C 0.31307(12) 0.51529(8) 0.92286(10) 0.0327(4) Uani 1 1 d . . .
H317 H 0.2522 0.5040 0.9358 0.039 Uiso 1 1 calc R . .
C318 C 0.37937(12) 0.47715(7) 0.90744(9) 0.0289(4) Uani 1 1 d . . .
H318 H 0.3630 0.4400 0.9080 0.035 Uiso 1 1 calc R . .
C319 C 0.47181(11) 0.49218(7) 0.89065(9) 0.0248(4) Uani 1 1 d . . .
C320 C 0.54384(11) 0.45349(7) 0.87883(9) 0.0243(4) Uani 1 1 d . . .
O321 O 0.81896(8) 0.51370(5) 0.87169(7) 0.0343(3) Uani 1 1 d . . .
C321 C 0.75318(12) 0.54569(7) 0.86840(9) 0.0288(4) Uani 1 1 d . . .
O322 O 0.76661(9) 0.59851(5) 0.86165(7) 0.0349(3) Uani 1 1 d . . .
C322 C 0.52340(12) 0.39323(6) 0.87460(10) 0.0271(4) Uani 1 1 d . . .
H32A H 0.4903 0.3827 0.9251 0.033 Uiso 1 1 calc R . .
H32B H 0.5831 0.3734 0.8751 0.033 Uiso 1 1 calc R . .
C323 C 0.46538(11) 0.37549(6) 0.79858(10) 0.0247(4) Uani 1 1 d . . .
O324 O 0.34925(9) 0.34455(5) 0.88671(7) 0.0372(3) Uani 1 1 d . . .
C324 C 0.37955(12) 0.35251(7) 0.80823(10) 0.0272(4) Uani 1 1 d . . .
C325 C 0.32188(12) 0.33668(7) 0.73844(10) 0.0280(4) Uani 1 1 d . . .
C326 C 0.35345(11) 0.34515(7) 0.65970(10) 0.0284(4) Uani 1 1 d . . .
H326 H 0.3146 0.3361 0.6132 0.034 Uiso 1 1 calc R . .
C327 C 0.44193(11) 0.36692(6) 0.64671(10) 0.0254(4) Uani 1 1 d . . .
C328 C 0.47451(12) 0.37522(7) 0.56533(10) 0.0291(4) Uani 1 1 d . . .
H328 H 0.4348 0.3675 0.5188 0.035 Uiso 1 1 calc R . .
C329 C 0.56172(12) 0.39401(7) 0.55319(10) 0.0307(4) Uani 1 1 d . . .
H329 H 0.5824 0.4000 0.4986 0.037 Uiso 1 1 calc R . .
C330 C 0.62152(12) 0.40456(7) 0.62245(10) 0.0293(4) Uani 1 1 d . . .
H330 H 0.6833 0.4163 0.6138 0.035 Uiso 1 1 calc R . .
C331 C 0.59176(11) 0.39813(6) 0.70140(10) 0.0257(4) Uani 1 1 d . . .
H331 H 0.6332 0.4055 0.7469 0.031 Uiso 1 1 calc R . .
C332 C 0.50018(11) 0.38068(6) 0.71672(10) 0.0240(4) Uani 1 1 d . . .
O333 O 0.20447(9) 0.29985(5) 0.82209(8) 0.0479(4) Uani 1 1 d . . .
C333 C 0.23116(12) 0.31038(7) 0.75201(12) 0.0330(4) Uani 1 1 d . . .
O334 O 0.18198(9) 0.29867(5) 0.68491(7) 0.0377(3) Uani 1 1 d . . .
H334 H 0.1175(16) 0.2824(9) 0.7023(13) 0.084(7) Uiso 1 1 d . . .
H222 H 0.1431(16) -0.0832(9) 1.1580(12) 0.083(7) Uiso 1 1 d . . .
H224 H 0.6974(15) 0.1550(9) 0.9553(12) 0.074(7) Uiso 1 1 d . . .
H311 H 0.7582(14) 0.4544(8) 0.8689(12) 0.067(7) Uiso 1 1 d . . .
H324 H 0.2909(16) 0.3260(9) 0.8802(13) 0.086(8) Uiso 1 1 d . . .
H211 H 0.2372(14) 0.0132(8) 0.9883(12) 0.064(7) Uiso 1 1 d . . .
H322 H 0.8375(18) 0.6053(10) 0.8511(14) 0.100(9) Uiso 1 1 d . . .
H234 H 0.7620(19) 0.3089(10) 1.0022(15) 0.108(9) Uiso 1 1 d . . .
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'
O O 0.0106 0.0060 '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'
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
O11 C12 N13 124.31(16) . . ?
O11 C12 C16 125.95(15) . . ?
N13 C12 C16 109.73(15) . . ?
C12 N13 C17 124.05(15) . . ?
C12 N13 C14 114.14(14) . . ?
C17 N13 C14 121.30(14) . . ?
N13 C14 C15 103.94(13) . . ?
C16 C15 C14 104.77(13) . . ?
C12 C16 C15 105.10(13) . . ?
O21A C22A N23A 127.0(10) . . ?
O21A C22A C26A 124.4(8) . . ?
N23A C22A C26A 108.6(7) . . ?
C22A N23A C24A 114.4(8) . . ?
C22A N23A C27A 121.9(7) . . ?
C24A N23A C27A 122.5(6) . . ?
N23A C24A C25A 103.5(6) . . ?
C26A C25A C24A 104.8(5) . . ?
C25A C26A C22A 104.3(6) . . ?
O21B C22B N23B 122.3(8) . . ?
O21B C22B C26B 127.7(7) . . ?
N23B C22B C26B 109.8(6) . . ?
C22B N23B C27B 124.8(7) . . ?
C22B N23B C24B 113.4(7) . . ?
C27B N23B C24B 121.5(5) . . ?
N23B C24B C25B 103.8(5) . . ?
C24B C25B C26B 106.4(7) . . ?
C22B C26B C25B 104.1(7) . . ?
O31 C32 N33 125.13(19) . . ?
O31 C32 C36 125.30(18) . . ?
N33 C32 C36 109.57(18) . . ?
C32 N33 C37 125.19(19) . . ?
C32 N33 C34 113.32(19) . . ?
C37 N33 C34 121.0(2) . . ?
N33 C34 C35 102.23(18) . . ?
C34 C35 C36 104.6(2) . . ?
C32 C36 C35 102.65(19) . . ?
O41 C42 N43 124.17(17) . . ?
O41 C42 C46 126.40(16) . . ?
N43 C42 C46 109.43(17) . . ?
C42 N43 C47 123.49(17) . . ?
C42 N43 C44 114.11(15) . . ?
C47 N43 C44 122.22(15) . . ?
N43 C44 C45 104.38(15) . . ?
C46 C45 C44 105.58(16) . . ?
C42 C46 C45 105.60(15) . . ?
O211 C211 C220 118.88(14) . . ?
O211 C211 C212 119.05(14) . . ?
C220 C211 C212 122.07(14) . . ?
C213 C212 C211 119.01(15) . . ?
C213 C212 C221 121.07(15) . . ?
C211 C212 C221 119.90(14) . . ?
C212 C213 C214 121.18(15) . . ?
C213 C214 C215 120.76(15) . . ?
C213 C214 C219 119.43(14) . . ?
C215 C214 C219 119.78(15) . . ?
C216 C215 C214 120.84(16) . . ?
C215 C216 C217 119.60(16) . . ?
C218 C217 C216 121.06(17) . . ?
C217 C218 C219 121.31(16) . . ?
C218 C219 C214 117.33(15) . . ?
C218 C219 C220 122.97(15) . . ?
C214 C219 C220 119.70(15) . . ?
C211 C220 C219 118.44(14) . . ?
C211 C220 C222 120.23(14) . . ?
C219 C220 C222 121.24(15) . . ?
O221 C221 O222 122.25(16) . . ?
O221 C221 C212 122.38(15) . . ?
O222 C221 C212 115.37(15) . . ?
C223 C222 C220 116.99(13) . . ?
C224 C223 C232 118.17(15) . . ?
C224 C223 C222 120.18(15) . . ?
C232 C223 C222 121.55(15) . . ?
O224 C224 C223 118.83(15) . . ?
O224 C224 C225 119.28(16) . . ?
C223 C224 C225 121.89(16) . . ?
C226 C225 C224 118.98(17) . . ?
C226 C225 C233 120.59(17) . . ?
C224 C225 C233 120.43(17) . . ?
C225 C226 C227 121.98(17) . . ?
C226 C227 C228 121.00(17) . . ?
C226 C227 C232 118.90(16) . . ?
C228 C227 C232 120.10(17) . . ?
C229 C228 C227 120.93(17) . . ?
C228 C229 C230 119.71(18) . . ?
C231 C230 C229 120.97(18) . . ?
C230 C231 C232 121.08(17) . . ?
C231 C232 C227 117.20(16) . . ?
C231 C232 C223 122.79(16) . . ?
C227 C232 C223 119.99(16) . . ?
O233 C233 O234 122.85(18) . . ?
O233 C233 C225 123.49(17) . . ?
O234 C233 C225 113.66(17) . . ?
O311 C311 C320 118.39(15) . . ?
O311 C311 C312 119.76(15) . . ?
C320 C311 C312 121.84(15) . . ?
C313 C312 C311 118.91(15) . . ?
C313 C312 C321 121.20(16) . . ?
C311 C312 C321 119.85(15) . . ?
C312 C313 C314 121.57(16) . . ?
C313 C314 C315 121.43(16) . . ?
C313 C314 C319 118.92(15) . . ?
C315 C314 C319 119.61(16) . . ?
C316 C315 C314 121.35(17) . . ?
C315 C316 C317 119.12(17) . . ?
C318 C317 C316 121.26(17) . . ?
C317 C318 C319 121.23(17) . . ?
C318 C319 C320 122.73(16) . . ?
C318 C319 C314 117.36(15) . . ?
C320 C319 C314 119.87(15) . . ?
C311 C320 C319 118.48(15) . . ?
C311 C320 C322 120.01(15) . . ?
C319 C320 C322 121.47(15) . . ?
O321 C321 O322 121.41(16) . . ?
O321 C321 C312 122.76(16) . . ?
O322 C321 C312 115.83(16) . . ?
C320 C322 C323 114.72(13) . . ?
C324 C323 C332 118.79(15) . . ?
C324 C323 C322 120.10(15) . . ?
C332 C323 C322 121.07(15) . . ?
O324 C324 C323 118.52(15) . . ?
O324 C324 C325 119.66(15) . . ?
C323 C324 C325 121.82(15) . . ?
C326 C325 C324 118.88(16) . . ?
C326 C325 C333 121.26(15) . . ?
C324 C325 C333 119.84(15) . . ?
C325 C326 C327 121.37(15) . . ?
C326 C327 C328 121.19(15) . . ?
C326 C327 C332 119.26(15) . . ?
C328 C327 C332 119.55(15) . . ?
C329 C328 C327 120.88(16) . . ?
C328 C329 C330 119.60(16) . . ?
C331 C330 C329 120.97(16) . . ?
C330 C331 C332 121.15(15) . . ?
C331 C332 C327 117.64(15) . . ?
C331 C332 C323 122.73(14) . . ?
C327 C332 C323 119.61(15) . . ?
O333 C333 O334 122.41(17) . . ?
O333 C333 C325 121.87(16) . . ?
O334 C333 C325 115.72(16) . . ?
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
O11 C12 1.2466(19) . ?
C12 N13 1.330(2) . ?
C12 C16 1.495(2) . ?
N13 C17 1.453(2) . ?
N13 C14 1.457(2) . ?
C14 C15 1.538(2) . ?
C15 C16 1.535(2) . ?
O21A C22A 1.257(15) . ?
C22A N23A 1.322(8) . ?
C22A C26A 1.519(11) . ?
N23A C24A 1.444(9) . ?
N23A C27A 1.464(9) . ?
C24A C25A 1.528(8) . ?
C25A C26A 1.512(8) . ?
O21B C22B 1.231(13) . ?
C22B N23B 1.324(8) . ?
C22B C26B 1.500(10) . ?
N23B C27B 1.439(9) . ?
N23B C24B 1.463(8) . ?
C24B C25B 1.504(9) . ?
C25B C26B 1.510(8) . ?
O31 C32 1.241(2) . ?
C32 N33 1.313(2) . ?
C32 C36 1.505(3) . ?
N33 C37 1.430(3) . ?
N33 C34 1.465(3) . ?
C34 C35 1.516(3) . ?
C35 C36 1.516(3) . ?
O41 C42 1.245(2) . ?
C42 N43 1.329(2) . ?
C42 C46 1.498(2) . ?
N43 C47 1.450(2) . ?
N43 C44 1.457(2) . ?
C44 C45 1.528(3) . ?
C45 C46 1.517(2) . ?
O211 C211 1.3663(17) . ?
C211 C220 1.380(2) . ?
C211 C212 1.429(2) . ?
C212 C213 1.374(2) . ?
C212 C221 1.482(2) . ?
C213 C214 1.407(2) . ?
C214 C215 1.418(2) . ?
C214 C219 1.426(2) . ?
C215 C216 1.363(2) . ?
C216 C217 1.407(2) . ?
C217 C218 1.363(2) . ?
C218 C219 1.419(2) . ?
C219 C220 1.431(2) . ?
C220 C222 1.525(2) . ?
O221 C221 1.2316(18) . ?
C221 O222 1.3174(19) . ?
C222 C223 1.519(2) . ?
C223 C224 1.384(2) . ?
C223 C232 1.432(2) . ?
O224 C224 1.3687(19) . ?
C224 C225 1.427(2) . ?
C225 C226 1.367(2) . ?
C225 C233 1.477(3) . ?
C226 C227 1.399(2) . ?
C227 C228 1.416(2) . ?
C227 C232 1.429(2) . ?
C228 C229 1.353(2) . ?
C229 C230 1.410(2) . ?
C230 C231 1.373(2) . ?
C231 C232 1.416(2) . ?
O233 C233 1.234(2) . ?
C233 O234 1.319(2) . ?
O311 C311 1.3666(18) . ?
C311 C320 1.380(2) . ?
C311 C312 1.430(2) . ?
C312 C313 1.372(2) . ?
C312 C321 1.473(2) . ?
C313 C314 1.408(2) . ?
C314 C315 1.421(2) . ?
C314 C319 1.429(2) . ?
C315 C316 1.360(2) . ?
C316 C317 1.410(2) . ?
C317 C318 1.371(2) . ?
C318 C319 1.417(2) . ?
C319 C320 1.429(2) . ?
C320 C322 1.521(2) . ?
O321 C321 1.2349(19) . ?
C321 O322 1.326(2) . ?
C322 C323 1.529(2) . ?
C323 C324 1.374(2) . ?
C323 C332 1.432(2) . ?
O324 C324 1.3654(18) . ?
C324 C325 1.435(2) . ?
C325 C326 1.377(2) . ?
C325 C333 1.482(2) . ?
C326 C327 1.405(2) . ?
C327 C328 1.422(2) . ?
C327 C332 1.429(2) . ?
C328 C329 1.360(2) . ?
C329 C330 1.416(2) . ?
C330 C331 1.365(2) . ?
C331 C332 1.417(2) . ?
O333 C333 1.2324(19) . ?
C333 O334 1.309(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O222 H222 O11 1.05(2) 1.51(2) 2.5600(16) 174(2) .
O234 H234 O21A 1.04(3) 1.60(3) 2.582(12) 155(2) .
O234 H234 O21B 1.04(3) 1.51(3) 2.496(12) 156(2) .
O322 H322 O31 1.05(3) 1.55(3) 2.5990(17) 176(2) .
O334 H334 O41 1.06(2) 1.49(2) 2.5477(17) 177(2) .
