#------------------------------------------------------------------------------
#$Date: 2019-09-17 11:00:51 +0300 (Tue, 17 Sep 2019) $
#$Revision: 218354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/38/7233897.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_7233897
loop_
_publ_author_name
'Issam Oueslati'
'Jose A. Paixao'
'Aleksander Shkurenko'
'Kinga Suwinska'
'J. Sergio Seixas de Melo'
'Luis A. E. Batista de Carvalho'
_publ_section_title
;
 Highly ordered luminescent calix[4]azacrown films showing an emission
 response selective to volatile tetrahydrofuran
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9012
_journal_page_last               9020
_journal_paper_doi               10.1039/C4TC01596G
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C56 H72 N2 O10, C2 H3 N1, 0.86(C1 H4 O1)'
_chemical_formula_sum            'C58.86 H78.46 N3 O10.87'
_chemical_formula_weight         1001.93
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.865(2)
_cell_angle_beta                 103.252(2)
_cell_angle_gamma                114.341(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1992(4)
_cell_length_b                   12.9239(5)
_cell_length_c                   21.1547(7)
_cell_measurement_reflns_used    47108
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.8
_cell_volume                     2687.41(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9.1
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41232
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_correction_T_min  0.9750
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1079
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0023(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         9798
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.091
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1311P)²+1.6186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2279
_refine_ls_wR_factor_ref         0.2481
_reflns_number_gt                6122
_reflns_number_total             9798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-9012.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2687.4(2)
_cod_database_code               7233897
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3544(3) 0.1413(3) 0.21372(17) 0.0274(8) Uani 1 1 d . . .
C2 C 0.2916(3) 0.1073(3) 0.27034(17) 0.0292(8) Uani 1 1 d . . .
H2A H 0.2251 0.0255 0.2604 0.035 Uiso 1 1 calc R . .
H2B H 0.2427 0.1539 0.2766 0.035 Uiso 1 1 calc R . .
C3 C 0.4013(3) 0.1257(3) 0.33276(17) 0.0288(8) Uani 1 1 d . . .
C4 C 0.4802(3) 0.2358(3) 0.36782(17) 0.0285(8) Uani 1 1 d . . .
H4 H 0.4611 0.2973 0.3528 0.034 Uiso 1 1 calc R . .
C5 C 0.5852(4) 0.2587(3) 0.42375(17) 0.0321(9) Uani 1 1 d . . .
C6 C 0.6150(4) 0.1679(3) 0.44285(17) 0.0335(9) Uani 1 1 d . . .
H6 H 0.6886 0.1827 0.4802 0.040 Uiso 1 1 calc R . .
C7 C 0.5417(4) 0.0566(3) 0.40958(17) 0.0305(8) Uani 1 1 d . . .
C8 C 0.5888(4) -0.0357(3) 0.42826(18) 0.0339(9) Uani 1 1 d . . .
H8A H 0.5116 -0.1124 0.4129 0.041 Uiso 1 1 calc R . .
H8B H 0.6218 -0.0272 0.4766 0.041 Uiso 1 1 calc R . .
C9 C 0.7028(4) -0.0251(3) 0.39721(17) 0.0291(8) Uani 1 1 d . . .
C10 C 0.8346(4) 0.0583(3) 0.42546(17) 0.0321(8) Uani 1 1 d . . .
H10 H 0.8521 0.1051 0.4651 0.038 Uiso 1 1 calc R . .
C11 C 0.9414(4) 0.0759(3) 0.39800(17) 0.0300(8) Uani 1 1 d . . .
C12 C 0.9106(3) 0.0097(3) 0.33730(16) 0.0268(8) Uani 1 1 d . . .
H12 H 0.9812 0.0224 0.3165 0.032 Uiso 1 1 calc R . .
C13 C 0.7803(3) -0.0736(3) 0.30667(16) 0.0263(8) Uani 1 1 d . . .
C14 C 0.7495(3) -0.1358(3) 0.23827(16) 0.0281(8) Uani 1 1 d . . .
H14A H 0.6664 -0.2088 0.2304 0.034 Uiso 1 1 calc R . .
H14B H 0.8258 -0.1540 0.2351 0.034 Uiso 1 1 calc R . .
C15 C 0.7290(3) -0.0610(3) 0.18625(16) 0.0262(8) Uani 1 1 d . . .
C16 C 0.8414(4) 0.0270(3) 0.17496(17) 0.0295(8) Uani 1 1 d . A .
H16 H 0.9290 0.0349 0.1977 0.035 Uiso 1 1 calc R . .
C17 C 0.8330(4) 0.1050(3) 0.13176(17) 0.0306(8) Uani 1 1 d . . .
C18 C 0.7019(4) 0.0923(3) 0.10121(16) 0.0302(8) Uani 1 1 d . A .
H18 H 0.6923 0.1455 0.0729 0.036 Uiso 1 1 calc R . .
C19 C 0.5855(4) 0.0054(3) 0.11037(16) 0.0289(8) Uani 1 1 d . . .
C20 C 0.4470(4) 0.0035(3) 0.08076(17) 0.0309(8) Uani 1 1 d . A .
H20A H 0.4407 0.0220 0.0354 0.037 Uiso 1 1 calc R . .
H20B H 0.3744 -0.0741 0.0790 0.037 Uiso 1 1 calc R . .
C21 C 0.4281(3) 0.0910(3) 0.12237(16) 0.0280(8) Uani 1 1 d . . .
C22 C 0.4924(4) 0.2072(3) 0.11790(17) 0.0303(8) Uani 1 1 d . A .
H22 H 0.5400 0.2296 0.0852 0.036 Uiso 1 1 calc R . .
C23 C 0.4903(4) 0.2924(3) 0.15918(17) 0.0296(8) Uani 1 1 d . . .
C24 C 0.4212(3) 0.2568(3) 0.20731(17) 0.0304(8) Uani 1 1 d . A .
H24 H 0.4197 0.3131 0.2367 0.036 Uiso 1 1 calc R . .
C25 C 0.3558(3) 0.0588(3) 0.16995(17) 0.0280(8) Uani 1 1 d . A .
C26 C 0.4295(3) 0.0356(3) 0.35651(17) 0.0295(8) Uani 1 1 d . . .
C27 C 0.6793(3) -0.0933(3) 0.33999(18) 0.0297(8) Uani 1 1 d . . .
C28 C 0.5993(3) -0.0741(3) 0.15083(16) 0.0276(8) Uani 1 1 d . A .
C29 C 0.5662(4) 0.4187(3) 0.15177(18) 0.0370(9) Uani 1 1 d . A .
C30 C 0.5588(5) 0.5001(3) 0.2031(2) 0.0512(11) Uani 1 1 d . . .
H30A H 0.4644 0.4887 0.1962 0.077 Uiso 1 1 calc R A .
H30B H 0.6155 0.5796 0.1989 0.077 Uiso 1 1 calc R . .
H30C H 0.5917 0.4843 0.2470 0.077 Uiso 1 1 calc R . .
C31 C 0.7187(4) 0.4486(4) 0.1616(2) 0.0491(11) Uani 1 1 d . . .
H31A H 0.7687 0.5304 0.1595 0.074 Uiso 1 1 calc R A .
H31B H 0.7290 0.4031 0.1270 0.074 Uiso 1 1 calc R . .
H31C H 0.7550 0.4312 0.2046 0.074 Uiso 1 1 calc R . .
C32 C 0.5073(5) 0.4392(4) 0.0828(2) 0.0484(11) Uani 1 1 d . . .
H32A H 0.4116 0.4227 0.0770 0.073 Uiso 1 1 calc R A .
H32B H 0.5145 0.3886 0.0498 0.073 Uiso 1 1 calc R . .
H32C H 0.5584 0.5194 0.0776 0.073 Uiso 1 1 calc R . .
C33 C 0.6627(4) 0.3789(3) 0.46513(19) 0.0409(10) Uani 1 1 d . . .
C34 C 0.6027(5) 0.3741(4) 0.5238(2) 0.0618(13) Uani 1 1 d . . .
H34A H 0.6101 0.3127 0.5480 0.093 Uiso 1 1 calc R . .
H34B H 0.5068 0.3589 0.5081 0.093 Uiso 1 1 calc R . .
H34C H 0.6529 0.4477 0.5528 0.093 Uiso 1 1 calc R . .
C35 C 0.6438(6) 0.4706(4) 0.4252(3) 0.0752(17) Uani 1 1 d . . .
H35A H 0.6972 0.5464 0.4518 0.113 Uiso 1 1 calc R . .
H35B H 0.5474 0.4548 0.4128 0.113 Uiso 1 1 calc R . .
H35C H 0.6746 0.4692 0.3856 0.113 Uiso 1 1 calc R . .
C36 C 0.8140(5) 0.4107(5) 0.4908(3) 0.0741(16) Uani 1 1 d . . .
H36A H 0.8264 0.3552 0.5189 0.111 Uiso 1 1 calc R . .
H36B H 0.8603 0.4877 0.5163 0.111 Uiso 1 1 calc R . .
H36C H 0.8526 0.4097 0.4538 0.111 Uiso 1 1 calc R . .
C37 C 1.0879(4) 0.1611(3) 0.43076(17) 0.0333(9) Uani 1 1 d . . .
C38 C 1.1307(4) 0.2623(3) 0.3913(2) 0.0456(10) Uani 1 1 d . . .
H38A H 1.2261 0.3153 0.4113 0.068 Uiso 1 1 calc R . .
H38B H 1.0734 0.3026 0.3915 0.068 Uiso 1 1 calc R . .
H38C H 1.1198 0.2332 0.3460 0.068 Uiso 1 1 calc R . .
C39 C 1.1819(4) 0.1016(3) 0.43216(18) 0.0355(9) Uani 1 1 d . . .
H39A H 1.1555 0.0371 0.4572 0.053 Uiso 1 1 calc R . .
H39B H 1.2762 0.1566 0.4530 0.053 Uiso 1 1 calc R . .
H39C H 1.1742 0.0732 0.3872 0.053 Uiso 1 1 calc R . .
C40 C 1.1067(4) 0.2061(4) 0.5023(2) 0.0461(10) Uani 1 1 d . . .
H40A H 1.0721 0.1411 0.5262 0.069 Uiso 1 1 calc R . .
H40B H 1.0565 0.2526 0.5031 0.069 Uiso 1 1 calc R . .
H40C H 1.2035 0.2533 0.5232 0.069 Uiso 1 1 calc R . .
C41A C 0.9673(10) 0.2024(8) 0.1247(4) 0.033(3) Uani 0.700(8) 1 d PD A 1
C42A C 0.9376(7) 0.2830(6) 0.0783(4) 0.051(2) Uani 0.700(8) 1 d PD A 1
H42A H 1.0235 0.3433 0.0746 0.076 Uiso 0.700(8) 1 calc PR A 1
H42B H 0.8870 0.3179 0.0959 0.076 Uiso 0.700(8) 1 calc PR A 1
H42C H 0.8835 0.2391 0.0349 0.076 Uiso 0.700(8) 1 calc PR A 1
C43A C 1.0476(7) 0.1493(6) 0.0961(4) 0.0446(17) Uani 0.700(8) 1 d PD A 1
H43A H 1.1303 0.2107 0.0899 0.067 Uiso 0.700(8) 1 calc PR A 1
H43B H 0.9913 0.1023 0.0537 0.067 Uiso 0.700(8) 1 calc PR A 1
H43C H 1.0724 0.1013 0.1264 0.067 Uiso 0.700(8) 1 calc PR A 1
C44A C 1.0559(6) 0.2754(5) 0.1917(3) 0.0455(18) Uani 0.700(8) 1 d PD A 1
H44A H 1.0742 0.2257 0.2228 0.068 Uiso 0.700(8) 1 calc PR A 1
H44B H 1.0078 0.3139 0.2085 0.068 Uiso 0.700(8) 1 calc PR A 1
H44C H 1.1420 0.3331 0.1865 0.068 Uiso 0.700(8) 1 calc PR A 1
C41B C 0.945(2) 0.191(2) 0.1105(7) 0.043(8) Uani 0.300(8) 1 d PD A 2
C42B C 1.0817(14) 0.1902(17) 0.1467(11) 0.063(6) Uani 0.300(8) 1 d PD A 2
H42D H 1.1569 0.2541 0.1364 0.095 Uiso 0.300(8) 1 calc PR A 2
H42E H 1.0823 0.1176 0.1325 0.095 Uiso 0.300(8) 1 calc PR A 2
H42F H 1.0923 0.1987 0.1941 0.095 Uiso 0.300(8) 1 calc PR A 2
C43B C 0.9478(18) 0.3094(13) 0.1242(11) 0.060(5) Uani 0.300(8) 1 d PD A 2
H43D H 0.9511 0.3247 0.1704 0.090 Uiso 0.300(8) 1 calc PR A 2
H43E H 0.8656 0.3105 0.0962 0.090 Uiso 0.300(8) 1 calc PR A 2
H43F H 1.0282 0.3685 0.1147 0.090 Uiso 0.300(8) 1 calc PR A 2
C44B C 0.9284(15) 0.1683(14) 0.0362(6) 0.050(4) Uani 0.300(8) 1 d PD A 2
H44D H 0.9345 0.0965 0.0258 0.075 Uiso 0.300(8) 1 calc PR A 2
H44E H 1.0004 0.2318 0.0237 0.075 Uiso 0.300(8) 1 calc PR A 2
H44F H 0.8395 0.1623 0.0119 0.075 Uiso 0.300(8) 1 calc PR A 2
C45 C 0.1487(4) -0.1098(3) 0.1393(2) 0.0421(10) Uani 1 1 d . A .
H45A H 0.1397 -0.0957 0.0931 0.051 Uiso 1 1 calc R . .
H45B H 0.0982 -0.0756 0.1585 0.051 Uiso 1 1 calc R . .
C46 C 0.0884(4) -0.2371(3) 0.1416(2) 0.0404(10) Uani 1 1 d . . .
C47 C 0.1330(4) -0.3980(3) 0.1784(2) 0.0469(11) Uani 1 1 d . . .
H47A H 0.1813 -0.4335 0.1583 0.056 Uiso 1 1 calc R . .
H47B H 0.0344 -0.4415 0.1575 0.056 Uiso 1 1 calc R . .
C48 C 0.1612(4) -0.4056(4) 0.2515(2) 0.0462(10) Uani 1 1 d . . .
H48A H 0.1043 -0.3790 0.2707 0.055 Uiso 1 1 calc R . .
H48B H 0.1368 -0.4865 0.2583 0.055 Uiso 1 1 calc R . .
C49 C 0.3948(4) -0.3803(3) 0.30678(19) 0.0377(9) Uani 1 1 d . . .
C50 C 0.5393(4) -0.2914(3) 0.33206(18) 0.0324(8) Uani 1 1 d . . .
H50A H 0.5680 -0.2841 0.3805 0.039 Uiso 1 1 calc R . .
H50B H 0.5998 -0.3152 0.3141 0.039 Uiso 1 1 calc R . .
C51 C 0.2590(4) -0.1390(3) 0.36789(19) 0.0400(9) Uani 1 1 d . . .
H51A H 0.2788 -0.0879 0.4085 0.048 Uiso 1 1 calc R . .
H51B H 0.2806 -0.2037 0.3805 0.048 Uiso 1 1 calc R . .
C52 C 0.1114(4) -0.1844(3) 0.3329(2) 0.0399(10) Uani 1 1 d . . .
C53 C -0.1056(4) -0.3161(4) 0.3382(2) 0.0546(12) Uani 1 1 d . . .
H53A H -0.1447 -0.2612 0.3405 0.082 Uiso 1 1 calc R . .
H53B H -0.1463 -0.3790 0.3624 0.082 Uiso 1 1 calc R . .
H53C H -0.1243 -0.3469 0.2923 0.082 Uiso 1 1 calc R . .
C54 C 0.4620(4) -0.2778(3) 0.1331(2) 0.0406(10) Uani 1 1 d . A .
H54A H 0.4306 -0.3309 0.1647 0.049 Uiso 1 1 calc R . .
H54B H 0.5496 -0.2752 0.1292 0.049 Uiso 1 1 calc R . .
C55 C 0.3602(4) -0.3229(3) 0.0679(2) 0.0396(10) Uani 1 1 d . . .
C56 C 0.1937(5) -0.4957(4) -0.0003(2) 0.0631(14) Uani 1 1 d . . .
H56A H 0.1179 -0.4740 -0.0088 0.095 Uiso 1 1 calc R . .
H56B H 0.1587 -0.5787 0.0001 0.095 Uiso 1 1 calc R . .
H56C H 0.2409 -0.4747 -0.0349 0.095 Uiso 1 1 calc R . .
N1 N 0.1766(3) -0.2801(3) 0.16603(17) 0.0451(9) Uani 1 1 d . . .
H1 H 0.2643 -0.2352 0.1749 0.054 Uiso 1 1 calc R . .
N2 N 0.3046(3) -0.3352(3) 0.28462(17) 0.0458(9) Uani 1 1 d . . .
H2 H 0.3343 -0.2602 0.2905 0.055 Uiso 1 1 calc R . .
O1 O 0.2878(2) -0.05691(19) 0.17468(12) 0.0308(6) Uani 1 1 d . . .
O2 O 0.3440(2) -0.0759(2) 0.32697(12) 0.0333(6) Uani 1 1 d . . .
O3 O 0.5502(2) -0.1832(2) 0.31284(12) 0.0314(6) Uani 1 1 d . . .
O4 O 0.4829(2) -0.1653(2) 0.15796(12) 0.0311(6) Uani 1 1 d . . .
O5 O -0.0358(3) -0.2956(3) 0.12030(16) 0.0541(8) Uani 1 1 d . . .
O6 O 0.3661(3) -0.4816(2) 0.30777(14) 0.0472(7) Uani 1 1 d . . .
O7 O 0.0640(3) -0.1595(3) 0.28166(14) 0.0490(8) Uani 1 1 d . . .
O8 O 0.0393(3) -0.2590(3) 0.36684(14) 0.0506(8) Uani 1 1 d . . .
O9 O 0.3499(3) -0.2671(3) 0.02394(14) 0.0567(8) Uani 1 1 d . . .
O10 O 0.2878(3) -0.4360(2) 0.06273(14) 0.0496(8) Uani 1 1 d . . .
C57 C 0.8193(5) 0.3124(4) 0.3058(2) 0.0494(11) Uani 1 1 d . . .
C58 C 0.7234(4) 0.1937(3) 0.27955(19) 0.0367(9) Uani 1 1 d . . .
H58A H 0.6675 0.1616 0.3098 0.055 Uiso 1 1 calc R . .
H58B H 0.7735 0.1486 0.2744 0.055 Uiso 1 1 calc R . .
H58C H 0.6646 0.1912 0.2368 0.055 Uiso 1 1 calc R . .
N3 N 0.8918(5) 0.4056(4) 0.3263(2) 0.0787(14) Uani 1 1 d . . .
O11 O 0.7321(3) -0.2615(3) 0.08651(18) 0.0510(12) Uani 0.863(8) 1 d P . .
H11 H 0.7952 -0.2823 0.0942 0.077 Uiso 0.863(8) 1 calc PR . .
C59 C 0.7531(6) -0.1844(4) 0.0413(2) 0.0505(15) Uani 0.863(8) 1 d P . .
H59A H 0.6801 -0.1593 0.0327 0.076 Uiso 0.863(8) 1 calc PR . .
H59B H 0.7533 -0.2218 0.0003 0.076 Uiso 0.863(8) 1 calc PR . .
H59C H 0.8408 -0.1176 0.0590 0.076 Uiso 0.863(8) 1 calc PR . .
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
C24 C1 C25 118.7(3) . .
C24 C1 C2 120.3(3) . .
C25 C1 C2 120.8(3) . .
C1 C2 C3 110.1(3) . .
C1 C2 H2A 109.6 . .
C3 C2 H2A 109.6 . .
C1 C2 H2B 109.6 . .
C3 C2 H2B 109.6 . .
H2A C2 H2B 108.2 . .
C4 C3 C26 117.9(3) . .
C4 C3 C2 119.8(3) . .
C26 C3 C2 122.3(3) . .
C5 C4 C3 122.4(3) . .
C5 C4 H4 118.8 . .
C3 C4 H4 118.8 . .
C4 C5 C6 117.5(3) . .
C4 C5 C33 121.4(3) . .
C6 C5 C33 121.0(3) . .
C7 C6 C5 122.9(3) . .
C7 C6 H6 118.6 . .
C5 C6 H6 118.6 . .
C6 C7 C26 117.5(3) . .
C6 C7 C8 120.3(3) . .
C26 C7 C8 122.1(3) . .
C7 C8 C9 109.8(3) . .
C7 C8 H8A 109.7 . .
C9 C8 H8A 109.7 . .
C7 C8 H8B 109.7 . .
C9 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
C27 C9 C10 118.0(3) . .
C27 C9 C8 122.1(3) . .
C10 C9 C8 119.8(3) . .
C11 C10 C9 122.6(3) . .
C11 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
C10 C11 C12 117.2(3) . .
C10 C11 C37 123.2(3) . .
C12 C11 C37 119.6(3) . .
C13 C12 C11 122.3(3) . .
C13 C12 H12 118.9 . .
C11 C12 H12 118.9 . .
C12 C13 C27 117.4(3) . .
C12 C13 C14 120.2(3) . .
C27 C13 C14 122.4(3) . .
C13 C14 C15 110.3(3) . .
C13 C14 H14A 109.6 . .
C15 C14 H14A 109.6 . .
C13 C14 H14B 109.6 . .
C15 C14 H14B 109.6 . .
H14A C14 H14B 108.1 . .
C16 C15 C28 117.8(3) . .
C16 C15 C14 119.3(3) . .
C28 C15 C14 122.8(3) . .
C15 C16 C17 123.5(3) . .
C15 C16 H16 118.2 . .
C17 C16 H16 118.2 . .
C18 C17 C16 116.0(3) . .
C18 C17 C41B 116.9(6) . .
C16 C17 C41B 126.8(6) . .
C18 C17 C41A 125.3(4) . .
C16 C17 C41A 118.6(4) . .
C41B C17 C41A 11.9(7) . .
C19 C18 C17 123.0(3) . .
C19 C18 H18 118.5 . .
C17 C18 H18 118.5 . .
C18 C19 C28 118.6(3) . .
C18 C19 C20 120.0(3) . .
C28 C19 C20 121.2(3) . .
C21 C20 C19 109.6(3) . .
C21 C20 H20A 109.8 . .
C19 C20 H20A 109.8 . .
C21 C20 H20B 109.8 . .
C19 C20 H20B 109.8 . .
H20A C20 H20B 108.2 . .
C22 C21 C25 117.9(3) . .
C22 C21 C20 120.3(3) . .
C25 C21 C20 121.6(3) . .
C21 C22 C23 123.1(3) . .
C21 C22 H22 118.4 . .
C23 C22 H22 118.4 . .
C24 C23 C22 117.0(3) . .
C24 C23 C29 123.2(3) . .
C22 C23 C29 119.7(3) . .
C23 C24 C1 122.2(3) . .
C23 C24 H24 118.9 . .
C1 C24 H24 118.9 . .
O1 C25 C1 119.7(3) . .
O1 C25 C21 119.3(3) . .
C1 C25 C21 121.0(3) . .
O2 C26 C7 119.5(3) . .
O2 C26 C3 119.1(3) . .
C7 C26 C3 121.4(3) . .
C9 C27 O3 119.5(3) . .
C9 C27 C13 122.1(3) . .
O3 C27 C13 118.5(3) . .
C19 C28 O4 119.3(3) . .
C19 C28 C15 120.7(3) . .
O4 C28 C15 119.9(3) . .
C30 C29 C23 112.6(3) . .
C30 C29 C32 109.4(3) . .
C23 C29 C32 109.6(3) . .
C30 C29 C31 106.7(3) . .
C23 C29 C31 109.1(3) . .
C32 C29 C31 109.4(3) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C36 C33 C34 108.6(4) . .
C36 C33 C35 109.4(4) . .
C34 C33 C35 109.3(4) . .
C36 C33 C5 111.5(4) . .
C34 C33 C5 106.9(3) . .
C35 C33 C5 111.0(3) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C11 C37 C39 109.5(3) . .
C11 C37 C40 111.9(3) . .
C39 C37 C40 107.1(3) . .
C11 C37 C38 109.5(3) . .
C39 C37 C38 108.9(3) . .
C40 C37 C38 109.9(3) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42A C41A C43A 108.3(7) . .
C42A C41A C44A 107.7(7) . .
C43A C41A C44A 109.3(7) . .
C42A C41A C17 111.0(6) . .
C43A C41A C17 109.5(6) . .
C44A C41A C17 111.0(6) . .
C17 C41B C43B 108.7(13) . .
C17 C41B C44B 112.5(14) . .
C43B C41B C44B 106.6(16) . .
C17 C41B C42B 110.3(13) . .
C43B C41B C42B 111.1(18) . .
C44B C41B C42B 107.6(16) . .
C41B C42B H42D 109.5 . .
C41B C42B H42E 109.5 . .
H42D C42B H42E 109.5 . .
C41B C42B H42F 109.5 . .
H42D C42B H42F 109.5 . .
H42E C42B H42F 109.5 . .
C41B C43B H43D 109.5 . .
C41B C43B H43E 109.5 . .
H43D C43B H43E 109.5 . .
C41B C43B H43F 109.5 . .
H43D C43B H43F 109.5 . .
H43E C43B H43F 109.5 . .
C41B C44B H44D 109.5 . .
C41B C44B H44E 109.5 . .
H44D C44B H44E 109.5 . .
C41B C44B H44F 109.5 . .
H44D C44B H44F 109.5 . .
H44E C44B H44F 109.5 . .
O1 C45 C46 110.7(3) . .
O1 C45 H45A 109.5 . .
C46 C45 H45A 109.5 . .
O1 C45 H45B 109.5 . .
C46 C45 H45B 109.5 . .
H45A C45 H45B 108.1 . .
O5 C46 N1 124.0(4) . .
O5 C46 C45 119.9(4) . .
N1 C46 C45 116.1(3) . .
N1 C47 C48 111.6(3) . .
N1 C47 H47A 109.3 . .
C48 C47 H47A 109.3 . .
N1 C47 H47B 109.3 . .
C48 C47 H47B 109.3 . .
H47A C47 H47B 108.0 . .
N2 C48 C47 110.6(3) . .
N2 C48 H48A 109.5 . .
C47 C48 H48A 109.5 . .
N2 C48 H48B 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 108.1 . .
O6 C49 N2 125.6(4) . .
O6 C49 C50 120.8(4) . .
N2 C49 C50 113.6(3) . .
O3 C50 C49 109.6(3) . .
O3 C50 H50A 109.8 . .
C49 C50 H50A 109.8 . .
O3 C50 H50B 109.8 . .
C49 C50 H50B 109.8 . .
H50A C50 H50B 108.2 . .
O2 C51 C52 111.3(3) . .
O2 C51 H51A 109.4 . .
C52 C51 H51A 109.4 . .
O2 C51 H51B 109.4 . .
C52 C51 H51B 109.4 . .
H51A C51 H51B 108.0 . .
O7 C52 O8 124.9(4) . .
O7 C52 C51 126.2(4) . .
O8 C52 C51 108.9(3) . .
O8 C53 H53A 109.5 . .
O8 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
O8 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O4 C54 C55 112.3(3) . .
O4 C54 H54A 109.1 . .
C55 C54 H54A 109.1 . .
O4 C54 H54B 109.1 . .
C55 C54 H54B 109.1 . .
H54A C54 H54B 107.9 . .
O9 C55 O10 124.1(4) . .
O9 C55 C54 125.3(4) . .
O10 C55 C54 110.4(3) . .
O10 C56 H56A 109.5 . .
O10 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
O10 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C46 N1 C47 122.4(3) . .
C46 N1 H1 118.8 . .
C47 N1 H1 118.8 . .
C49 N2 C48 123.2(3) . .
C49 N2 H2 118.4 . .
C48 N2 H2 118.4 . .
C25 O1 C45 114.9(3) . .
C26 O2 C51 111.5(3) . .
C27 O3 C50 113.0(2) . .
C28 O4 C54 116.2(3) . .
C52 O8 C53 116.4(3) . .
C55 O10 C56 117.6(3) . .
N3 C57 C58 178.4(5) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C59 O11 H11 109.5 . .
O11 C59 H59A 109.5 . .
O11 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
O11 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C24 1.395(5) .
C1 C25 1.396(5) .
C1 C2 1.513(5) .
C2 C3 1.518(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.396(5) .
C3 C26 1.405(5) .
C4 C5 1.387(5) .
C4 H4 0.9500 .
C5 C6 1.393(5) .
C5 C33 1.545(5) .
C6 C7 1.391(5) .
C6 H6 0.9500 .
C7 C26 1.402(5) .
C7 C8 1.519(5) .
C8 C9 1.526(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C27 1.380(5) .
C9 C10 1.393(5) .
C10 C11 1.387(5) .
C10 H10 0.9500 .
C11 C12 1.408(5) .
C11 C37 1.525(5) .
C12 C13 1.391(5) .
C12 H12 0.9500 .
C13 C27 1.407(5) .
C13 C14 1.525(5) .
C14 C15 1.528(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.381(5) .
C15 C28 1.411(5) .
C16 C17 1.400(5) .
C16 H16 0.9500 .
C17 C18 1.399(5) .
C17 C41B 1.47(3) .
C17 C41A 1.556(11) .
C18 C19 1.386(5) .
C18 H18 0.9500 .
C19 C28 1.393(5) .
C19 C20 1.523(5) .
C20 C21 1.522(5) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.390(5) .
C21 C25 1.402(5) .
C22 C23 1.395(5) .
C22 H22 0.9500 .
C23 C24 1.395(5) .
C23 C29 1.531(5) .
C24 H24 0.9500 .
C25 O1 1.390(4) .
C26 O2 1.383(4) .
C27 O3 1.401(4) .
C28 O4 1.395(4) .
C29 C30 1.526(6) .
C29 C32 1.537(6) .
C29 C31 1.549(6) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C36 1.525(6) .
C33 C34 1.532(6) .
C33 C35 1.534(6) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C39 1.535(5) .
C37 C40 1.539(5) .
C37 C38 1.541(5) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41A C42A 1.536(7) .
C41A C43A 1.542(7) .
C41A C44A 1.543(8) .
C42A H42A 0.9800 .
C42A H42B 0.9800 .
C42A H42C 0.9800 .
C43A H43A 0.9800 .
C43A H43B 0.9800 .
C43A H43C 0.9800 .
C44A H44A 0.9800 .
C44A H44B 0.9800 .
C44A H44C 0.9800 .
C41B C43B 1.540(10) .
C41B C44B 1.543(10) .
C41B C42B 1.545(10) .
C42B H42D 0.9800 .
C42B H42E 0.9800 .
C42B H42F 0.9800 .
C43B H43D 0.9800 .
C43B H43E 0.9800 .
C43B H43F 0.9800 .
C44B H44D 0.9800 .
C44B H44E 0.9800 .
C44B H44F 0.9800 .
C45 O1 1.417(4) .
C45 C46 1.507(6) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 O5 1.238(5) .
C46 N1 1.338(5) .
C47 N1 1.449(5) .
C47 C48 1.522(6) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 N2 1.462(5) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 O6 1.215(5) .
C49 N2 1.365(5) .
C49 C50 1.502(5) .
C50 O3 1.434(4) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 O2 1.451(5) .
C51 C52 1.495(6) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 O7 1.209(5) .
C52 O8 1.328(5) .
C53 O8 1.441(5) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 O4 1.434(4) .
C54 C55 1.490(6) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 O9 1.208(5) .
C55 O10 1.334(5) .
C56 O10 1.450(5) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
N1 H1 0.8800 .
N2 H2 0.8800 .
C57 N3 1.138(6) .
C57 C58 1.459(6) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
O11 C59 1.392(6) .
O11 H11 0.8400 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
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
O11 H11 O5 0.84 1.93 2.752(4) 167.4 1_655
