#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:19:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180387 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/56/7205673.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_7205673
loop_
_publ_author_name
'Santra, Ramkinkar'
'Biradha, Kumar'
_publ_section_title
;
 Solid state double [2 + 2] photochemical reactions in the co-crystal
 forms of 1,5-bis(4-pyridyl)-1,4-pentadiene-3-one: establishing
 mechanism using single crystal X-ray, UV and 1H NMR
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3246
_journal_paper_doi               10.1039/c0ce00612b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C78 H74 N8 O17'
_chemical_formula_weight         1395.45
_chemical_name_common
;4(1,5-bis(4-pyridyl)-1,4-pentadiene-3-
one).3(phloroglucinol).4(H2O)
;
_chemical_name_systematic
;
4(1,5-bis(4-pyridyl)-1,4-pentadiene-3-one).3(phloroglucinol).4(H2O)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 122.935(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3013(16)
_cell_length_b                   15.3054(13)
_cell_length_c                   28.1176(19)
_cell_measurement_reflns_used    15027
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.26
_cell_volume                     6971.4(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker CCD APEX-2'
_diffrn_measurement_method       hemisphere
_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  0.0866
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            91277
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         15072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0592
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1901
_reflns_number_gt                8246
_reflns_number_total             15072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00612b.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7205673
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1A O 0.18465(10) 0.16024(11) 0.25390(7) 0.0367(4) Uani 1 1 d . . .
N11A N 0.54194(12) 0.39678(14) 0.45452(9) 0.0329(5) Uani 1 1 d . . .
N21A N -0.21290(12) 0.33463(15) 0.06106(9) 0.0349(5) Uani 1 1 d . . .
C1A C 0.17694(14) 0.23967(16) 0.25550(10) 0.0273(6) Uani 1 1 d . . .
C10A C 0.24765(14) 0.29535(16) 0.29605(10) 0.0307(6) Uani 1 1 d . . .
H10A H 0.2386 0.3557 0.2986 0.037 Uiso 1 1 calc R . .
C11A C 0.32352(13) 0.26292(16) 0.32900(10) 0.0274(6) Uani 1 1 d . . .
H11A H 0.3304 0.2027 0.3244 0.033 Uiso 1 1 calc R . .
C12A C 0.39720(14) 0.31050(15) 0.37143(10) 0.0255(5) Uani 1 1 d . . .
C13A C 0.47343(14) 0.26946(17) 0.39876(11) 0.0324(6) Uani 1 1 d . . .
H13A H 0.4778 0.2107 0.3897 0.039 Uiso 1 1 calc R . .
C14A C 0.54321(15) 0.31434(17) 0.43926(11) 0.0340(6) Uani 1 1 d . . .
H14A H 0.5948 0.2850 0.4572 0.041 Uiso 1 1 calc R . .
C15A C 0.46818(15) 0.43615(17) 0.42883(11) 0.0375(7) Uani 1 1 d . . .
H15A H 0.4656 0.4947 0.4391 0.045 Uiso 1 1 calc R . .
C16A C 0.39575(15) 0.39597(16) 0.38826(11) 0.0358(6) Uani 1 1 d . . .
H16A H 0.3448 0.4264 0.3717 0.043 Uiso 1 1 calc R . .
C20A C 0.09688(14) 0.28320(17) 0.21728(10) 0.0300(6) Uani 1 1 d . . .
H20A H 0.0924 0.3444 0.2205 0.036 Uiso 1 1 calc R . .
C21A C 0.03101(13) 0.23863(16) 0.17844(10) 0.0275(6) Uani 1 1 d . . .
H21A H 0.0381 0.1775 0.1770 0.033 Uiso 1 1 calc R . .
C22A C -0.05175(14) 0.27370(16) 0.13730(10) 0.0269(5) Uani 1 1 d . . .
C23A C -0.11676(14) 0.21647(17) 0.10478(10) 0.0314(6) Uani 1 1 d . . .
H23A H -0.1074 0.1552 0.1078 0.038 Uiso 1 1 calc R . .
C24A C -0.19538(15) 0.24929(18) 0.06788(11) 0.0350(6) Uani 1 1 d . . .
H24A H -0.2391 0.2091 0.0463 0.042 Uiso 1 1 calc R . .
C25A C -0.14960(15) 0.38902(17) 0.09112(11) 0.0348(6) Uani 1 1 d . . .
H25A H -0.1605 0.4500 0.0860 0.042 Uiso 1 1 calc R . .
C26A C -0.06961(14) 0.36281(16) 0.12908(11) 0.0313(6) Uani 1 1 d . . .
H26A H -0.0271 0.4048 0.1494 0.038 Uiso 1 1 calc R . .
O1B O 0.60749(10) 0.15695(12) 0.21123(7) 0.0391(5) Uani 1 1 d . . .
N11B N 0.97714(13) 0.38960(14) 0.39815(9) 0.0385(6) Uani 1 1 d . . .
N21B N 0.21551(12) 0.34929(14) 0.02985(9) 0.0340(5) Uani 1 1 d . . .
C1B C 0.60410(14) 0.23707(17) 0.21271(10) 0.0304(6) Uani 1 1 d . . .
C10B C 0.67765(14) 0.29024(17) 0.25125(10) 0.0333(6) Uani 1 1 d . . .
H10B H 0.6722 0.3520 0.2501 0.040 Uiso 1 1 calc R . .
C11B C 0.75116(14) 0.25532(16) 0.28742(10) 0.0293(6) Uani 1 1 d . . .
H11B H 0.7542 0.1933 0.2888 0.035 Uiso 1 1 calc R . .
C12B C 0.82795(14) 0.30275(15) 0.32535(10) 0.0264(5) Uani 1 1 d . . .
C13B C 0.83295(15) 0.39318(17) 0.32800(11) 0.0360(6) Uani 1 1 d . . .
H13B H 0.7849 0.4273 0.3046 0.043 Uiso 1 1 calc R . .
C14B C 0.90701(15) 0.43335(17) 0.36424(12) 0.0394(7) Uani 1 1 d . . .
H14B H 0.9086 0.4954 0.3653 0.047 Uiso 1 1 calc R . .
C15B C 0.97290(15) 0.30250(17) 0.39604(11) 0.0352(6) Uani 1 1 d . . .
H15B H 1.0220 0.2702 0.4201 0.042 Uiso 1 1 calc R . .
C16B C 0.90064(14) 0.25689(16) 0.36052(10) 0.0308(6) Uani 1 1 d . . .
H16B H 0.9007 0.1948 0.3602 0.037 Uiso 1 1 calc R . .
C20B C 0.52597(14) 0.28419(17) 0.17517(10) 0.0320(6) Uani 1 1 d . . .
H20B H 0.5254 0.3462 0.1767 0.038 Uiso 1 1 calc R . .
C21B C 0.45670(14) 0.24214(17) 0.13942(10) 0.0299(6) Uani 1 1 d . . .
H21B H 0.4602 0.1803 0.1386 0.036 Uiso 1 1 calc R . .
C22B C 0.37471(13) 0.28101(16) 0.10079(10) 0.0260(5) Uani 1 1 d . . .
C23B C 0.30673(14) 0.22706(16) 0.07047(10) 0.0299(6) Uani 1 1 d . . .
H23B H 0.3133 0.1654 0.0730 0.036 Uiso 1 1 calc R . .
C24B C 0.22901(14) 0.26351(17) 0.03635(11) 0.0333(6) Uani 1 1 d . . .
H24B H 0.1830 0.2254 0.0166 0.040 Uiso 1 1 calc R . .
C25B C 0.28195(15) 0.40089(17) 0.05810(12) 0.0396(7) Uani 1 1 d . . .
H25B H 0.2738 0.4623 0.0535 0.047 Uiso 1 1 calc R . .
C26B C 0.36129(15) 0.37056(17) 0.09340(12) 0.0364(6) Uani 1 1 d . . .
H26B H 0.4062 0.4102 0.1124 0.044 Uiso 1 1 calc R . .
O1C O 0.57957(10) 0.14743(12) 0.08311(8) 0.0425(5) Uani 1 1 d . . .
N11C N 0.18196(13) 0.30593(15) -0.12740(9) 0.0381(6) Uani 1 1 d . . .
N21C N 0.93218(12) 0.41101(15) 0.25569(9) 0.0360(5) Uani 1 1 d . . .
C1C C 0.57167(14) 0.22609(17) 0.07575(10) 0.0307(6) Uani 1 1 d . . .
C10C C 0.49127(15) 0.26537(17) 0.03153(11) 0.0342(6) Uani 1 1 d . . .
H10C H 0.4894 0.3257 0.0229 0.041 Uiso 1 1 calc R . .
C11C C 0.42214(15) 0.21894(17) 0.00374(11) 0.0326(6) Uani 1 1 d . . .
H11C H 0.4261 0.1590 0.0136 0.039 Uiso 1 1 calc R . .
C12C C 0.34012(14) 0.25092(17) -0.04072(10) 0.0301(6) Uani 1 1 d . . .
C13C C 0.32507(16) 0.33649(17) -0.06022(11) 0.0373(6) Uani 1 1 d . . .
H13C H 0.3685 0.3782 -0.0443 0.045 Uiso 1 1 calc R . .
C14C C 0.24585(17) 0.3601(2) -0.10319(12) 0.0437(7) Uani 1 1 d . . .
H14C H 0.2367 0.4189 -0.1161 0.052 Uiso 1 1 calc R . .
C15C C 0.19699(15) 0.2234(2) -0.10847(11) 0.0392(7) Uani 1 1 d . . .
H15C H 0.1524 0.1831 -0.1251 0.047 Uiso 1 1 calc R . .
C16C C 0.27374(15) 0.19393(17) -0.06621(11) 0.0346(6) Uani 1 1 d . . .
H16C H 0.2811 0.1346 -0.0545 0.042 Uiso 1 1 calc R . .
C20C C 0.63983(14) 0.28773(16) 0.10980(10) 0.0307(6) Uani 1 1 d . . .
H20C H 0.6288 0.3487 0.1060 0.037 Uiso 1 1 calc R . .
C21C C 0.71618(14) 0.25983(16) 0.14564(10) 0.0290(6) Uani 1 1 d . . .
H21C H 0.7246 0.1985 0.1474 0.035 Uiso 1 1 calc R . .
C22C C 0.78920(14) 0.31361(16) 0.18289(10) 0.0267(5) Uani 1 1 d . . .
C23C C 0.78678(15) 0.40457(16) 0.18505(11) 0.0329(6) Uani 1 1 d . . .
H23C H 0.7364 0.4351 0.1616 0.039 Uiso 1 1 calc R . .
C24C C 0.85864(15) 0.44952(17) 0.22174(11) 0.0364(6) Uani 1 1 d . . .
H24C H 0.8559 0.5114 0.2230 0.044 Uiso 1 1 calc R . .
C25C C 0.93346(15) 0.32421(17) 0.25353(11) 0.0328(6) Uani 1 1 d . . .
H25C H 0.9846 0.2953 0.2776 0.039 Uiso 1 1 calc R . .
C26C C 0.86461(14) 0.27357(16) 0.21823(10) 0.0301(6) Uani 1 1 d . . .
H26C H 0.8692 0.2118 0.2183 0.036 Uiso 1 1 calc R . .
O1D O 0.15493(10) 0.15635(11) 0.13648(8) 0.0380(5) Uani 1 1 d . . .
N11D N -0.23663(12) 0.30228(14) -0.09083(9) 0.0344(5) Uani 1 1 d . . .
N21D N 0.51001(12) 0.42316(15) 0.28867(9) 0.0378(5) Uani 1 1 d . . .
C1D C 0.14732(14) 0.23347(16) 0.12282(10) 0.0297(6) Uani 1 1 d . . .
C10D C 0.06907(14) 0.26941(16) 0.07617(11) 0.0321(6) Uani 1 1 d . . .
H10D H 0.0643 0.3309 0.0707 0.038 Uiso 1 1 calc R . .
C11D C 0.00484(14) 0.21972(16) 0.04140(10) 0.0306(6) Uani 1 1 d . . .
H11D H 0.0124 0.1583 0.0467 0.037 Uiso 1 1 calc R . .
C12D C -0.07708(14) 0.25001(16) -0.00467(10) 0.0297(6) Uani 1 1 d . . .
C13D C -0.09629(15) 0.33740(16) -0.01888(11) 0.0339(6) Uani 1 1 d . . .
H13D H -0.0554 0.3812 0.0006 0.041 Uiso 1 1 calc R . .
C14D C -0.17533(15) 0.35978(18) -0.06161(11) 0.0361(6) Uani 1 1 d . . .
H14D H -0.1871 0.4199 -0.0710 0.043 Uiso 1 1 calc R . .
C15D C -0.21773(15) 0.21858(18) -0.07703(11) 0.0377(7) Uani 1 1 d . . .
H15D H -0.2600 0.1762 -0.0970 0.045 Uiso 1 1 calc R . .
C16D C -0.13999(16) 0.19001(17) -0.03515(11) 0.0358(6) Uani 1 1 d . . .
H16D H -0.1297 0.1294 -0.0273 0.043 Uiso 1 1 calc R . .
C20D C 0.21695(14) 0.29490(16) 0.15362(10) 0.0303(6) Uani 1 1 d . . .
H20D H 0.2063 0.3558 0.1470 0.036 Uiso 1 1 calc R . .
C21D C 0.29340(14) 0.26877(17) 0.18995(11) 0.0319(6) Uani 1 1 d . . .
H21D H 0.3018 0.2074 0.1950 0.038 Uiso 1 1 calc R . .
C22D C 0.36676(14) 0.32369(16) 0.22344(10) 0.0285(6) Uani 1 1 d . . .
C23D C 0.36481(15) 0.41469(17) 0.22062(11) 0.0343(6) Uani 1 1 d . . .
H23D H 0.3143 0.4445 0.1962 0.041 Uiso 1 1 calc R . .
C24D C 0.43670(15) 0.46066(18) 0.25354(12) 0.0388(7) Uani 1 1 d . . .
H24D H 0.4343 0.5226 0.2513 0.047 Uiso 1 1 calc R . .
C25D C 0.51192(16) 0.33647(19) 0.29187(11) 0.0398(7) Uani 1 1 d . . .
H25D H 0.5634 0.3087 0.3169 0.048 Uiso 1 1 calc R . .
C26D C 0.44252(15) 0.28493(18) 0.26054(11) 0.0365(6) Uani 1 1 d . . .
H26D H 0.4467 0.2232 0.2644 0.044 Uiso 1 1 calc R . .
O1E O 0.08917(11) 0.05668(14) 0.00197(8) 0.0511(6) Uani 1 1 d . . .
H1 H 0.0542 0.0656 -0.0416 0.077 Uiso 1 1 d R . .
O3E O 0.30912(10) -0.02983(12) -0.01855(7) 0.0408(5) Uani 1 1 d . . .
H2 H 0.3676 -0.0592 0.0054 0.061 Uiso 1 1 d R . .
O5E O 0.34792(11) 0.00555(14) 0.16521(8) 0.0510(5) Uani 1 1 d . . .
H3 H 0.4053 -0.0280 0.1841 0.076 Uiso 1 1 d R . .
C1E C 0.16860(15) 0.03407(16) 0.02314(11) 0.0336(6) Uani 1 1 d . . .
C2E C 0.19896(14) 0.01438(16) -0.01048(11) 0.0336(6) Uani 1 1 d . . .
H2E H 0.1643 0.0178 -0.0506 0.040 Uiso 1 1 calc R . .
C3E C 0.28120(15) -0.01043(16) 0.01590(11) 0.0319(6) Uani 1 1 d . . .
C4E C 0.33320(15) -0.01440(17) 0.07468(11) 0.0343(6) Uani 1 1 d . . .
H4E H 0.3896 -0.0303 0.0924 0.041 Uiso 1 1 calc R . .
C5E C 0.30021(15) 0.00556(16) 0.10697(11) 0.0347(6) Uani 1 1 d . . .
C6E C 0.21877(15) 0.02931(16) 0.08179(11) 0.0339(6) Uani 1 1 d . . .
H6E H 0.1971 0.0423 0.1043 0.041 Uiso 1 1 calc R . .
O1F O -0.02930(10) 0.62441(11) 0.19648(7) 0.0334(4) Uani 1 1 d . . .
H4 H -0.0800 0.6466 0.1740 0.050 Uiso 1 1 d R . .
O3F O 0.18015(10) 0.48728(11) 0.18287(8) 0.0381(5) Uani 1 1 d . . .
H5 H 0.2150 0.5042 0.2206 0.057 Uiso 1 1 d R . .
O5F O -0.07130(10) 0.55918(11) 0.01532(7) 0.0338(4) Uani 1 1 d . . .
H6 H -0.1181 0.5861 0.0025 0.051 Uiso 1 1 d R . .
C1F C -0.00410(13) 0.59038(15) 0.16335(10) 0.0259(5) Uani 1 1 d . . .
C2F C 0.07400(14) 0.55402(15) 0.19029(11) 0.0285(6) Uani 1 1 d . . .
H2F H 0.1080 0.5522 0.2305 0.034 Uiso 1 1 calc R . .
C3F C 0.10227(14) 0.52007(15) 0.15792(11) 0.0276(6) Uani 1 1 d . . .
C4F C 0.05307(14) 0.52006(15) 0.09971(10) 0.0280(6) Uani 1 1 d . . .
H4F H 0.0721 0.4948 0.0780 0.034 Uiso 1 1 calc R . .
C5F C -0.02472(14) 0.55741(15) 0.07322(10) 0.0269(5) Uani 1 1 d . . .
C6F C -0.05431(13) 0.59308(14) 0.10450(10) 0.0262(5) Uani 1 1 d . . .
H6F H -0.1077 0.6187 0.0860 0.031 Uiso 1 1 calc R . .
O1G O 0.63709(10) 0.07503(12) 0.51697(7) 0.0400(5) Uani 1 1 d . . .
H7 H 0.6903 0.1131 0.5310 0.060 Uiso 1 1 d R . .
O3G O 0.39103(10) -0.00400(12) 0.34560(7) 0.0402(5) Uani 1 1 d . . .
H8 H 0.3538 0.0162 0.3022 0.060 Uiso 1 1 d R . .
O5G O 0.60610(10) 0.13361(12) 0.33842(7) 0.0362(4) Uani 1 1 d . . .
H9 H 0.6552 0.1554 0.3607 0.054 Uiso 1 1 d R . .
C1G C 0.59305(14) 0.07157(16) 0.45909(11) 0.0292(6) Uani 1 1 d . . .
C2G C 0.51513(15) 0.03407(16) 0.43103(11) 0.0315(6) Uani 1 1 d . . .
H2G H 0.4938 0.0104 0.4518 0.038 Uiso 1 1 calc R . .
C3G C 0.46886(14) 0.03169(15) 0.37228(11) 0.0302(6) Uani 1 1 d . . .
C4G C 0.49991(14) 0.06422(15) 0.34131(11) 0.0288(6) Uani 1 1 d . . .
H4G H 0.4682 0.0611 0.3011 0.035 Uiso 1 1 calc R . .
C5G C 0.57793(14) 0.10128(15) 0.37016(10) 0.0277(6) Uani 1 1 d . . .
C6G C 0.62503(14) 0.10570(15) 0.42901(10) 0.0286(6) Uani 1 1 d . . .
H6G H 0.6783 0.1317 0.4484 0.034 Uiso 1 1 calc R . .
O1W O 0.30119(11) 0.05552(11) 0.23890(8) 0.0404(5) Uiso 1 1 d . . .
O2W O 0.22032(12) 0.52714(13) 0.35936(9) 0.0524(5) Uiso 1 1 d . . .
O3W O 0.27544(11) 0.54378(12) 0.28817(8) 0.0458(5) Uiso 1 1 d . . .
O4W O 0.05129(11) 0.54165(12) 0.30778(8) 0.0452(5) 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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14A N11A C15A 116.8(2) . . ?
C25A N21A C24A 116.5(2) . . ?
O1A C1A C20A 121.3(2) . . ?
O1A C1A C10A 121.2(2) . . ?
C20A C1A C10A 117.5(2) . . ?
C11A C10A C1A 121.7(2) . . ?
C11A C10A H10A 119.2 . . ?
C1A C10A H10A 119.2 . . ?
C10A C11A C12A 126.6(2) . . ?
C10A C11A H11A 116.7 . . ?
C12A C11A H11A 116.7 . . ?
C13A C12A C16A 116.6(2) . . ?
C13A C12A C11A 119.7(2) . . ?
C16A C12A C11A 123.6(2) . . ?
C14A C13A C12A 119.7(2) . . ?
C14A C13A H13A 120.1 . . ?
C12A C13A H13A 120.1 . . ?
N11A C14A C13A 123.6(2) . . ?
N11A C14A H14A 118.2 . . ?
C13A C14A H14A 118.2 . . ?
N11A C15A C16A 123.2(2) . . ?
N11A C15A H15A 118.4 . . ?
C16A C15A H15A 118.4 . . ?
C15A C16A C12A 120.0(2) . . ?
C15A C16A H16A 120.0 . . ?
C12A C16A H16A 120.0 . . ?
C21A C20A C1A 121.4(2) . . ?
C21A C20A H20A 119.3 . . ?
C1A C20A H20A 119.3 . . ?
C20A C21A C22A 127.1(2) . . ?
C20A C21A H21A 116.4 . . ?
C22A C21A H21A 116.4 . . ?
C23A C22A C26A 117.0(2) . . ?
C23A C22A C21A 119.5(2) . . ?
C26A C22A C21A 123.5(2) . . ?
C24A C23A C22A 119.6(2) . . ?
C24A C23A H23A 120.2 . . ?
C22A C23A H23A 120.2 . . ?
N21A C24A C23A 123.4(2) . . ?
N21A C24A H24A 118.3 . . ?
C23A C24A H24A 118.3 . . ?
N21A C25A C26A 124.4(2) . . ?
N21A C25A H25A 117.8 . . ?
C26A C25A H25A 117.8 . . ?
C25A C26A C22A 119.1(2) . . ?
C25A C26A H26A 120.5 . . ?
C22A C26A H26A 120.5 . . ?
C15B N11B C14B 117.1(2) . . ?
C24B N21B C25B 116.6(2) . . ?
O1B C1B C10B 121.8(2) . . ?
O1B C1B C20B 121.0(2) . . ?
C10B C1B C20B 117.2(2) . . ?
C11B C10B C1B 122.7(2) . . ?
C11B C10B H10B 118.6 . . ?
C1B C10B H10B 118.6 . . ?
C10B C11B C12B 126.5(2) . . ?
C10B C11B H11B 116.7 . . ?
C12B C11B H11B 116.7 . . ?
C13B C12B C16B 116.9(2) . . ?
C13B C12B C11B 123.2(2) . . ?
C16B C12B C11B 119.9(2) . . ?
C14B C13B C12B 120.1(2) . . ?
C14B C13B H13B 119.9 . . ?
C12B C13B H13B 119.9 . . ?
N11B C14B C13B 123.3(2) . . ?
N11B C14B H14B 118.4 . . ?
C13B C14B H14B 118.4 . . ?
N11B C15B C16B 123.3(2) . . ?
N11B C15B H15B 118.3 . . ?
C16B C15B H15B 118.3 . . ?
C15B C16B C12B 119.4(2) . . ?
C15B C16B H16B 120.3 . . ?
C12B C16B H16B 120.3 . . ?
C21B C20B C1B 121.5(2) . . ?
C21B C20B H20B 119.2 . . ?
C1B C20B H20B 119.2 . . ?
C20B C21B C22B 126.9(2) . . ?
C20B C21B H21B 116.5 . . ?
C22B C21B H21B 116.5 . . ?
C23B C22B C26B 117.3(2) . . ?
C23B C22B C21B 119.5(2) . . ?
C26B C22B C21B 123.2(2) . . ?
C22B C23B C24B 119.6(2) . . ?
C22B C23B H23B 120.2 . . ?
C24B C23B H23B 120.2 . . ?
N21B C24B C23B 123.3(2) . . ?
N21B C24B H24B 118.3 . . ?
C23B C24B H24B 118.3 . . ?
N21B C25B C26B 124.1(2) . . ?
N21B C25B H25B 118.0 . . ?
C26B C25B H25B 118.0 . . ?
C25B C26B C22B 119.0(2) . . ?
C25B C26B H26B 120.5 . . ?
C22B C26B H26B 120.5 . . ?
C14C N11C C15C 116.5(2) . . ?
C25C N21C C24C 116.4(2) . . ?
O1C C1C C20C 122.6(2) . . ?
O1C C1C C10C 121.3(2) . . ?
C20C C1C C10C 116.2(2) . . ?
C11C C10C C1C 122.2(2) . . ?
C11C C10C H10C 118.9 . . ?
C1C C10C H10C 118.9 . . ?
C10C C11C C12C 126.6(2) . . ?
C10C C11C H11C 116.7 . . ?
C12C C11C H11C 116.7 . . ?
C16C C12C C13C 117.0(2) . . ?
C16C C12C C11C 119.8(2) . . ?
C13C C12C C11C 123.2(2) . . ?
C14C C13C C12C 119.0(3) . . ?
C14C C13C H13C 120.5 . . ?
C12C C13C H13C 120.5 . . ?
N11C C14C C13C 124.2(3) . . ?
N11C C14C H14C 117.9 . . ?
C13C C14C H14C 117.9 . . ?
N11C C15C C16C 123.4(3) . . ?
N11C C15C H15C 118.3 . . ?
C16C C15C H15C 118.3 . . ?
C15C C16C C12C 119.9(3) . . ?
C15C C16C H16C 120.0 . . ?
C12C C16C H16C 120.0 . . ?
C21C C20C C1C 121.3(2) . . ?
C21C C20C H20C 119.4 . . ?
C1C C20C H20C 119.4 . . ?
C20C C21C C22C 127.0(2) . . ?
C20C C21C H21C 116.5 . . ?
C22C C21C H21C 116.5 . . ?
C26C C22C C23C 117.3(2) . . ?
C26C C22C C21C 119.5(2) . . ?
C23C C22C C21C 123.3(2) . . ?
C24C C23C C22C 119.1(2) . . ?
C24C C23C H23C 120.5 . . ?
C22C C23C H23C 120.5 . . ?
N21C C24C C23C 123.9(2) . . ?
N21C C24C H24C 118.1 . . ?
C23C C24C H24C 118.1 . . ?
N21C C25C C26C 123.9(2) . . ?
N21C C25C H25C 118.1 . . ?
C26C C25C H25C 118.1 . . ?
C25C C26C C22C 119.5(2) . . ?
C25C C26C H26C 120.2 . . ?
C22C C26C H26C 120.2 . . ?
C15D N11D C14D 116.3(2) . . ?
C25D N21D C24D 117.3(2) . . ?
O1D C1D C10D 122.1(2) . . ?
O1D C1D C20D 121.0(2) . . ?
C10D C1D C20D 116.9(2) . . ?
C11D C10D C1D 122.7(2) . . ?
C11D C10D H10D 118.6 . . ?
C1D C10D H10D 118.6 . . ?
C10D C11D C12D 126.6(2) . . ?
C10D C11D H11D 116.7 . . ?
C12D C11D H11D 116.7 . . ?
C16D C12D C13D 117.0(2) . . ?
C16D C12D C11D 119.8(2) . . ?
C13D C12D C11D 123.2(2) . . ?
C14D C13D C12D 119.1(2) . . ?
C14D C13D H13D 120.4 . . ?
C12D C13D H13D 120.4 . . ?
N11D C14D C13D 124.2(2) . . ?
N11D C14D H14D 117.9 . . ?
C13D C14D H14D 117.9 . . ?
N11D C15D C16D 123.5(2) . . ?
N11D C15D H15D 118.3 . . ?
C16D C15D H15D 118.3 . . ?
C15D C16D C12D 119.9(2) . . ?
C15D C16D H16D 120.1 . . ?
C12D C16D H16D 120.1 . . ?
C21D C20D C1D 122.7(2) . . ?
C21D C20D H20D 118.7 . . ?
C1D C20D H20D 118.7 . . ?
C20D C21D C22D 127.3(2) . . ?
C20D C21D H21D 116.3 . . ?
C22D C21D H21D 116.3 . . ?
C26D C22D C23D 117.1(2) . . ?
C26D C22D C21D 119.6(2) . . ?
C23D C22D C21D 123.3(2) . . ?
C24D C23D C22D 119.2(2) . . ?
C24D C23D H23D 120.4 . . ?
C22D C23D H23D 120.4 . . ?
N21D C24D C23D 123.7(3) . . ?
N21D C24D H24D 118.2 . . ?
C23D C24D H24D 118.2 . . ?
N21D C25D C26D 123.0(2) . . ?
N21D C25D H25D 118.5 . . ?
C26D C25D H25D 118.5 . . ?
C25D C26D C22D 119.7(2) . . ?
C25D C26D H26D 120.1 . . ?
C22D C26D H26D 120.1 . . ?
C1E O1E H1 114.1 . . ?
C3E O3E H2 109.7 . . ?
C5E O5E H3 115.9 . . ?
O1E C1E C2E 123.5(2) . . ?
O1E C1E C6E 115.3(2) . . ?
C2E C1E C6E 121.1(2) . . ?
C1E C2E C3E 118.5(2) . . ?
C1E C2E H2E 120.7 . . ?
C3E C2E H2E 120.7 . . ?
O3E C3E C4E 121.5(2) . . ?
O3E C3E C2E 117.1(2) . . ?
C4E C3E C2E 121.5(2) . . ?
C3E C4E C5E 118.2(2) . . ?
C3E C4E H4E 120.9 . . ?
C5E C4E H4E 120.9 . . ?
O5E C5E C6E 116.8(2) . . ?
O5E C5E C4E 121.8(2) . . ?
C6E C5E C4E 121.3(2) . . ?
C5E C6E C1E 119.3(2) . . ?
C5E C6E H6E 120.4 . . ?
C1E C6E H6E 120.4 . . ?
C1F O1F H4 108.7 . . ?
C3F O3F H5 113.3 . . ?
C5F O5F H6 111.4 . . ?
O1F C1F C2F 117.8(2) . . ?
O1F C1F C6F 121.6(2) . . ?
C2F C1F C6F 120.7(2) . . ?
C1F C2F C3F 119.4(2) . . ?
C1F C2F H2F 120.3 . . ?
C3F C2F H2F 120.3 . . ?
O3F C3F C4F 117.9(2) . . ?
O3F C3F C2F 121.1(2) . . ?
C4F C3F C2F 121.1(2) . . ?
C3F C4F C5F 119.0(2) . . ?
C3F C4F H4F 120.5 . . ?
C5F C4F H4F 120.5 . . ?
O5F C5F C4F 117.9(2) . . ?
O5F C5F C6F 120.9(2) . . ?
C4F C5F C6F 121.2(2) . . ?
C1F C6F C5F 118.6(2) . . ?
C1F C6F H6F 120.7 . . ?
C5F C6F H6F 120.7 . . ?
C1G O1G H7 108.4 . . ?
C3G O3G H8 111.3 . . ?
C5G O5G H9 109.5 . . ?
O1G C1G C2G 118.2(2) . . ?
O1G C1G C6G 121.0(2) . . ?
C2G C1G C6G 120.8(2) . . ?
C3G C2G C1G 119.0(2) . . ?
C3G C2G H2G 120.5 . . ?
C1G C2G H2G 120.5 . . ?
O3G C3G C2G 117.7(2) . . ?
O3G C3G C4G 121.0(2) . . ?
C2G C3G C4G 121.3(2) . . ?
C5G C4G C3G 118.8(2) . . ?
C5G C4G H4G 120.6 . . ?
C3G C4G H4G 120.6 . . ?
O5G C5G C4G 117.3(2) . . ?
O5G C5G C6G 121.7(2) . . ?
C4G C5G C6G 121.1(2) . . ?
C5G C6G C1G 119.1(2) . . ?
C5G C6G H6G 120.5 . . ?
C1G C6G H6G 120.5 . . ?
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
O1A C1A 1.229(3) . ?
N11A C14A 1.337(3) . ?
N11A C15A 1.339(3) . ?
N21A C25A 1.333(3) . ?
N21A C24A 1.337(3) . ?
C1A C20A 1.477(3) . ?
C1A C10A 1.482(3) . ?
C10A C11A 1.332(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.460(3) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.386(3) . ?
C12A C16A 1.397(3) . ?
C13A C14A 1.384(3) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.378(3) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C20A C21A 1.328(3) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.473(3) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.389(3) . ?
C22A C26A 1.395(3) . ?
C23A C24A 1.385(3) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.375(3) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
O1B C1B 1.230(3) . ?
N11B C15B 1.335(3) . ?
N11B C14B 1.337(3) . ?
N21B C24B 1.332(3) . ?
N21B C25B 1.338(3) . ?
C1B C10B 1.476(3) . ?
C1B C20B 1.476(3) . ?
C10B C11B 1.328(3) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.464(3) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.387(3) . ?
C12B C16B 1.389(3) . ?
C13B C14B 1.370(3) . ?
C13B H13B 0.9500 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.384(3) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C20B C21B 1.323(3) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.473(3) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.383(3) . ?
C22B C26B 1.389(3) . ?
C23B C24B 1.385(3) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.376(3) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
O1C C1C 1.217(3) . ?
N11C C14C 1.326(3) . ?
N11C C15C 1.340(3) . ?
N21C C25C 1.331(3) . ?
N21C C24C 1.342(3) . ?
C1C C20C 1.472(3) . ?
C1C C10C 1.489(3) . ?
C10C C11C 1.328(3) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.469(3) . ?
C11C H11C 0.9500 . ?
C12C C16C 1.385(3) . ?
C12C C13C 1.388(4) . ?
C13C C14C 1.386(4) . ?
C13C H13C 0.9500 . ?
C14C H14C 0.9500 . ?
C15C C16C 1.377(3) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C20C C21C 1.325(3) . ?
C20C H20C 0.9500 . ?
C21C C22C 1.468(3) . ?
C21C H21C 0.9500 . ?
C22C C26C 1.382(3) . ?
C22C C23C 1.395(3) . ?
C23C C24C 1.380(3) . ?
C23C H23C 0.9500 . ?
C24C H24C 0.9500 . ?
C25C C26C 1.385(3) . ?
C25C H25C 0.9500 . ?
C26C H26C 0.9500 . ?
O1D C1D 1.225(3) . ?
N11D C15D 1.331(3) . ?
N11D C14D 1.339(3) . ?
N21D C25D 1.329(3) . ?
N21D C24D 1.337(3) . ?
C1D C10D 1.466(3) . ?
C1D C20D 1.475(3) . ?
C10D C11D 1.324(3) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.472(3) . ?
C11D H11D 0.9500 . ?
C12D C16D 1.386(3) . ?
C12D C13D 1.388(3) . ?
C13D C14D 1.377(3) . ?
C13D H13D 0.9500 . ?
C14D H14D 0.9500 . ?
C15D C16D 1.381(3) . ?
C15D H15D 0.9500 . ?
C16D H16D 0.9500 . ?
C20D C21D 1.320(3) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.466(3) . ?
C21D H21D 0.9500 . ?
C22D C26D 1.386(3) . ?
C22D C23D 1.394(4) . ?
C23D C24D 1.372(3) . ?
C23D H23D 0.9500 . ?
C24D H24D 0.9500 . ?
C25D C26D 1.382(3) . ?
C25D H25D 0.9500 . ?
C26D H26D 0.9500 . ?
O1E C1E 1.354(3) . ?
O1E H1 1.0363 . ?
O3E C3E 1.373(3) . ?
O3E H2 1.0503 . ?
O5E C5E 1.375(3) . ?
O5E H3 1.0635 . ?
C1E C2E 1.389(4) . ?
C1E C6E 1.388(4) . ?
C2E C3E 1.391(3) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.392(3) . ?
C4E C5E 1.397(4) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.376(3) . ?
C6E H6E 0.9500 . ?
O1F C1F 1.367(3) . ?
O1F H4 0.8944 . ?
O3F C3F 1.363(3) . ?
O3F H5 0.9323 . ?
O5F C5F 1.367(3) . ?
O5F H6 0.8728 . ?
C1F C2F 1.383(3) . ?
C1F C6F 1.391(3) . ?
C2F C3F 1.391(3) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.375(3) . ?
C4F C5F 1.386(3) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.394(3) . ?
C6F H6F 0.9500 . ?
O1G C1G 1.367(3) . ?
O1G H7 1.0538 . ?
O3G C3G 1.376(3) . ?
O3G H8 1.0706 . ?
O5G C5G 1.366(3) . ?
O5G H9 0.8695 . ?
C1G C2G 1.387(3) . ?
C1G C6G 1.392(3) . ?
C2G C3G 1.387(4) . ?
C2G H2G 0.9500 . ?
C3G C4G 1.390(3) . ?
C4G C5G 1.385(3) . ?
C4G H4G 0.9500 . ?
C5G C6G 1.391(3) . ?
C6G H6G 0.9500 . ?
