#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/37/4023787.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_4023787
loop_
_publ_author_name
'Sun Young Park'
'Jung Hee Yoon'
'Chang Seop Hong'
'Rachid Souane'
'Jong Seung Kim'
'Susan E. Matthews'
'Jacques Vicens'
_publ_section_title
;
 A Pyrenyl-Appended Triazole-Based Calix[4]arene as a
 Fluorescent Sensor for Cd²⁺ and Zn²⁺
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8212
_journal_page_last               8218
_journal_paper_doi               10.1021/jo8012918
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C88 H92 N8 O6'
_chemical_formula_weight         1357.70
_chemical_name_systematic
;
 ?
;
_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                 105.533(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.3773(19)
_cell_length_b                   12.3711(8)
_cell_length_c                   22.9745(15)
_cell_measurement_reflns_used    3107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.725
_cell_measurement_theta_min      2.221
_cell_volume                     7770.8(9)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.1961
_diffrn_reflns_av_sigmaI/netI    0.2243
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            125784
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         0.74
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_correction_T_min  0.9846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         19038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.2738
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1074P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2674
_reflns_number_gt                5300
_reflns_number_total             19038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8012918_si_002.cif
_cod_data_source_block           squeezed
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4023787
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
C1 C 0.27745(16) 0.0320(4) 0.2563(2) 0.0460(11) Uani 1 1 d . . .
C2 C 0.28752(17) -0.0515(4) 0.2203(2) 0.0486(12) Uani 1 1 d . . .
C3 C 0.32996(17) -0.1105(4) 0.2427(2) 0.0525(12) Uani 1 1 d . . .
H3 H 0.3378 -0.1638 0.2183 0.063 Uiso 1 1 calc R . .
C4 C 0.36098(16) -0.0943(4) 0.2989(2) 0.0560(12) Uani 1 1 d . . .
C5 C 0.4070(2) -0.1645(5) 0.3243(3) 0.0792(17) Uani 1 1 d . . .
C6 C 0.3984(3) -0.2409(7) 0.3712(4) 0.188(5) Uani 1 1 d . . .
H6A H 0.4292 -0.2683 0.3950 0.282 Uiso 1 1 calc R . .
H6B H 0.3783 -0.3000 0.3516 0.282 Uiso 1 1 calc R . .
H6C H 0.3821 -0.2034 0.3968 0.282 Uiso 1 1 calc R . .
C7 C 0.4194(3) -0.2368(7) 0.2772(3) 0.140(3) Uani 1 1 d . . .
H7A H 0.4238 -0.1934 0.2445 0.210 Uiso 1 1 calc R . .
H7B H 0.3932 -0.2871 0.2623 0.210 Uiso 1 1 calc R . .
H7C H 0.4490 -0.2757 0.2951 0.210 Uiso 1 1 calc R . .
C8 C 0.4503(2) -0.0951(7) 0.3529(5) 0.224(6) Uani 1 1 d . . .
H8A H 0.4798 -0.1364 0.3580 0.335 Uiso 1 1 calc R . .
H8B H 0.4479 -0.0703 0.3915 0.335 Uiso 1 1 calc R . .
H8C H 0.4511 -0.0340 0.3274 0.335 Uiso 1 1 calc R . .
C9 C 0.34905(16) -0.0124(4) 0.3334(2) 0.0530(12) Uani 1 1 d . . .
H9 H 0.3695 -0.0002 0.3719 0.064 Uiso 1 1 calc R . .
C10 C 0.30825(16) 0.0521(4) 0.3133(2) 0.0476(11) Uani 1 1 d . . .
C11 C 0.29830(16) 0.1474(4) 0.3497(2) 0.0548(12) Uani 1 1 d . . .
H11A H 0.3109 0.1320 0.3925 0.066 Uiso 1 1 calc R . .
H11B H 0.2633 0.1586 0.3413 0.066 Uiso 1 1 calc R . .
C12 C 0.32223(16) 0.2492(4) 0.3343(2) 0.0508(12) Uani 1 1 d . . .
C13 C 0.37241(15) 0.2599(4) 0.3523(2) 0.0555(13) Uani 1 1 d . . .
H13 H 0.3906 0.2062 0.3766 0.067 Uiso 1 1 calc R . .
C14 C 0.39727(16) 0.3469(4) 0.3361(2) 0.0591(14) Uani 1 1 d . . .
C15 C 0.45294(17) 0.3578(5) 0.3573(3) 0.0854(19) Uani 1 1 d . . .
C16 C 0.4728(2) 0.3569(13) 0.3037(4) 0.264(8) Uani 1 1 d . . .
H16A H 0.4691 0.2859 0.2861 0.396 Uiso 1 1 calc R . .
H16B H 0.5068 0.3759 0.3157 0.396 Uiso 1 1 calc R . .
H16C H 0.4552 0.4082 0.2745 0.396 Uiso 1 1 calc R . .
C17 C 0.4671(2) 0.4667(6) 0.3925(3) 0.133(3) Uani 1 1 d . . .
H17A H 0.4594 0.5261 0.3646 0.200 Uiso 1 1 calc R . .
H17B H 0.5015 0.4669 0.4122 0.200 Uiso 1 1 calc R . .
H17C H 0.4490 0.4738 0.4221 0.200 Uiso 1 1 calc R . .
C18 C 0.36959(17) 0.4238(4) 0.2993(2) 0.0609(14) Uani 1 1 d . . .
H18 H 0.3855 0.4815 0.2868 0.073 Uiso 1 1 calc R . .
C19 C 0.31842(17) 0.4197(4) 0.2795(2) 0.0556(13) Uani 1 1 d . . .
C20 C 0.29539(15) 0.3326(4) 0.2990(2) 0.0477(11) Uani 1 1 d . . .
C21 C 0.29063(17) 0.5008(4) 0.2337(2) 0.0597(13) Uani 1 1 d . . .
H21A H 0.3053 0.5716 0.2431 0.072 Uiso 1 1 calc R . .
H21B H 0.2571 0.5049 0.2362 0.072 Uiso 1 1 calc R . .
C22 C 0.29102(17) 0.4694(4) 0.1695(2) 0.0552(12) Uani 1 1 d . . .
C23 C 0.32805(19) 0.5120(4) 0.1455(2) 0.0727(15) Uani 1 1 d . . .
H23 H 0.3506 0.5596 0.1691 0.087 Uiso 1 1 calc R . .
C24 C 0.33213(19) 0.4863(4) 0.0890(2) 0.0684(15) Uani 1 1 d . . .
C25 C 0.3714(3) 0.5331(6) 0.0618(3) 0.108(2) Uani 1 1 d . . .
C26 C 0.4037(4) 0.6069(10) 0.1024(5) 0.277(8) Uani 1 1 d . . .
H26A H 0.4254 0.5668 0.1343 0.416 Uiso 1 1 calc R . .
H26B H 0.3848 0.6560 0.1193 0.416 Uiso 1 1 calc R . .
H26C H 0.4225 0.6468 0.0806 0.416 Uiso 1 1 calc R . .
C27 C 0.3975(3) 0.4482(8) 0.0349(5) 0.191(5) Uani 1 1 d . . .
H27A H 0.4186 0.4827 0.0141 0.286 Uiso 1 1 calc R . .
H27B H 0.3739 0.4046 0.0070 0.286 Uiso 1 1 calc R . .
H27C H 0.4167 0.4032 0.0666 0.286 Uiso 1 1 calc R . .
C28 C 0.3438(4) 0.6020(7) 0.0041(4) 0.194(4) Uani 1 1 d . . .
H28A H 0.3198 0.5575 -0.0227 0.291 Uiso 1 1 calc R . .
H28B H 0.3670 0.6274 -0.0164 0.291 Uiso 1 1 calc R . .
H28C H 0.3279 0.6627 0.0168 0.291 Uiso 1 1 calc R . .
C29 C 0.29809(19) 0.4135(4) 0.0561(2) 0.0694(15) Uani 1 1 d . . .
H29 H 0.2995 0.3960 0.0172 0.083 Uiso 1 1 calc R . .
C30 C 0.26185(16) 0.3650(4) 0.0780(2) 0.0536(12) Uani 1 1 d . . .
C31 C 0.25924(16) 0.3951(3) 0.1358(2) 0.0465(11) Uani 1 1 d . . .
C32 C 0.22821(16) 0.2790(4) 0.0413(2) 0.0534(12) Uani 1 1 d . . .
H32A H 0.2217 0.2953 -0.0014 0.064 Uiso 1 1 calc R . .
H32B H 0.1973 0.2791 0.0518 0.064 Uiso 1 1 calc R . .
C33 C 0.25196(15) 0.1675(4) 0.05394(19) 0.0452(11) Uani 1 1 d . . .
C34 C 0.29010(15) 0.1404(4) 0.02952(19) 0.0458(11) Uani 1 1 d . . .
H34 H 0.2981 0.1876 0.0022 0.055 Uiso 1 1 calc R . .
C35 C 0.31663(15) 0.0462(4) 0.0441(2) 0.0471(11) Uani 1 1 d . . .
C36 C 0.35968(16) 0.0229(4) 0.0163(2) 0.0590(13) Uani 1 1 d . . .
C37 C 0.3402(2) 0.0172(6) -0.0520(2) 0.098(2) Uani 1 1 d . . .
H37A H 0.3146 -0.0357 -0.0625 0.146 Uiso 1 1 calc R . .
H37B H 0.3662 -0.0030 -0.0693 0.146 Uiso 1 1 calc R . .
H37C H 0.3276 0.0866 -0.0673 0.146 Uiso 1 1 calc R . .
C38 C 0.39680(19) 0.1142(5) 0.0323(3) 0.108(2) Uani 1 1 d . . .
H38A H 0.3845 0.1763 0.0079 0.162 Uiso 1 1 calc R . .
H38B H 0.4270 0.0914 0.0249 0.162 Uiso 1 1 calc R . .
H38C H 0.4023 0.1325 0.0742 0.162 Uiso 1 1 calc R . .
C39 C 0.3847(2) -0.0838(6) 0.0384(3) 0.134(3) Uani 1 1 d . . .
H39A H 0.4016 -0.0779 0.0805 0.202 Uiso 1 1 calc R . .
H39B H 0.4076 -0.1010 0.0157 0.202 Uiso 1 1 calc R . .
H39C H 0.3606 -0.1401 0.0331 0.202 Uiso 1 1 calc R . .
C40 C 0.30333(16) -0.0225(4) 0.0839(2) 0.0516(12) Uani 1 1 d . . .
H40 H 0.3209 -0.0862 0.0945 0.062 Uiso 1 1 calc R . .
C41 C 0.26516(15) -0.0018(3) 0.10921(19) 0.0450(11) Uani 1 1 d . . .
C42 C 0.23849(14) 0.0945(4) 0.09225(19) 0.0465(11) Uani 1 1 d . . .
C43 C 0.25466(16) -0.0757(4) 0.15718(19) 0.0540(12) Uani 1 1 d . . .
H43A H 0.2594 -0.1502 0.1469 0.065 Uiso 1 1 calc R . .
H43B H 0.2207 -0.0673 0.1574 0.065 Uiso 1 1 calc R . .
C44 C 0.4766(2) 0.2714(7) 0.4029(5) 0.218(6) Uani 1 1 d . . .
H44A H 0.4580 0.2624 0.4318 0.327 Uiso 1 1 calc R . .
H44B H 0.5094 0.2930 0.4234 0.327 Uiso 1 1 calc R . .
H44C H 0.4775 0.2042 0.3823 0.327 Uiso 1 1 calc R . .
C45 C 0.15322(16) 0.0802(4) 0.0814(2) 0.0653(14) Uani 1 1 d . . .
H45A H 0.1557 0.0069 0.0675 0.078 Uiso 1 1 calc R . .
H45B H 0.1418 0.1263 0.0462 0.078 Uiso 1 1 calc R . .
C46 C 0.16910(14) 0.4119(3) 0.28215(19) 0.0417(10) Uani 1 1 d . . .
C47 C 0.15160(17) 0.4938(4) 0.2408(2) 0.0557(12) Uani 1 1 d . . .
H47 H 0.1697 0.5484 0.2292 0.067 Uiso 1 1 calc R . .
C48 C 0.06715(17) 0.5438(4) 0.1792(2) 0.0658(14) Uani 1 1 d . . .
H48A H 0.0838 0.5950 0.1596 0.079 Uiso 1 1 calc R . .
H48B H 0.0488 0.5847 0.2017 0.079 Uiso 1 1 calc R . .
C49 C 0.03165(16) 0.4778(3) 0.1310(2) 0.0506(12) Uani 1 1 d . . .
C50 C -0.0158(2) 0.4607(4) 0.1336(2) 0.0665(14) Uani 1 1 d . . .
H50 H -0.0256 0.4894 0.1659 0.080 Uiso 1 1 calc R . .
C51 C -0.04893(18) 0.4033(4) 0.0906(3) 0.0702(15) Uani 1 1 d . . .
H51 H -0.0808 0.3955 0.0937 0.084 Uiso 1 1 calc R . .
C52 C -0.03576(18) 0.3565(4) 0.0426(2) 0.0609(14) Uani 1 1 d . . .
C53 C -0.06920(19) 0.2927(4) -0.0027(3) 0.0706(15) Uani 1 1 d . . .
H53 H -0.1010 0.2816 0.0001 0.085 Uiso 1 1 calc R . .
C54 C -0.0552(2) 0.2495(4) -0.0482(3) 0.0768(17) Uani 1 1 d . . .
H54 H -0.0775 0.2073 -0.0760 0.092 Uiso 1 1 calc R . .
C55 C -0.0076(2) 0.2646(4) -0.0566(3) 0.0651(14) Uani 1 1 d . . .
C56 C 0.0071(3) 0.2193(4) -0.1056(3) 0.0826(18) Uani 1 1 d . . .
H56 H -0.0146 0.1778 -0.1345 0.099 Uiso 1 1 calc R . .
C57 C 0.0538(3) 0.2373(5) -0.1101(3) 0.0905(19) Uani 1 1 d . . .
H57 H 0.0630 0.2088 -0.1429 0.109 Uiso 1 1 calc R . .
C58 C 0.0877(2) 0.2963(5) -0.0674(3) 0.0791(17) Uani 1 1 d . . .
H58 H 0.1194 0.3046 -0.0710 0.095 Uiso 1 1 calc R . .
C59 C 0.07444(19) 0.3440(4) -0.0183(2) 0.0651(14) Uani 1 1 d . . .
C60 C 0.02607(18) 0.3269(3) -0.0130(2) 0.0522(12) Uani 1 1 d . . .
C61 C 0.01286(17) 0.3732(4) 0.0373(2) 0.0535(12) Uani 1 1 d . . .
C62 C 0.04652(16) 0.4348(3) 0.0816(2) 0.0475(11) Uani 1 1 d . . .
C63 C 0.09450(16) 0.4499(4) 0.0734(2) 0.0530(12) Uani 1 1 d . . .
H63 H 0.1174 0.4902 0.1016 0.064 Uiso 1 1 calc R . .
C64 C 0.10680(18) 0.4076(4) 0.0266(2) 0.0622(14) Uani 1 1 d . . .
H64 H 0.1382 0.4201 0.0229 0.075 Uiso 1 1 calc R . .
C65 C 0.11782(14) 0.0841(4) 0.11933(19) 0.0422(11) Uani 1 1 d . . .
C66 C 0.08845(15) 0.1638(4) 0.1275(2) 0.0502(12) Uani 1 1 d . . .
H66 H 0.0853 0.2322 0.1101 0.060 Uiso 1 1 calc R . .
C67 C 0.21927(15) 0.3875(4) 0.3170(2) 0.0560(12) Uani 1 1 d . . .
H67A H 0.2366 0.4542 0.3308 0.067 Uiso 1 1 calc R . .
H67B H 0.2187 0.3445 0.3521 0.067 Uiso 1 1 calc R . .
C68 C 0.02658(15) 0.1737(4) 0.1884(2) 0.0616(14) Uani 1 1 d . . .
H68A H 0.0289 0.2517 0.1859 0.074 Uiso 1 1 calc R . .
H68B H 0.0320 0.1549 0.2307 0.074 Uiso 1 1 calc R . .
C69 C -0.02423(15) 0.1391(3) 0.1545(2) 0.0495(12) Uani 1 1 d . . .
C70 C -0.03209(16) 0.0671(4) 0.1071(2) 0.0567(13) Uani 1 1 d . . .
H70 H -0.0055 0.0388 0.0958 0.068 Uiso 1 1 calc R . .
C71 C -0.07888(16) 0.0363(4) 0.0761(2) 0.0586(13) Uani 1 1 d . . .
H71 H -0.0831 -0.0130 0.0445 0.070 Uiso 1 1 calc R . .
C72 C -0.11944(15) 0.0771(4) 0.09087(19) 0.0492(12) Uani 1 1 d . . .
C73 C -0.16888(18) 0.0468(4) 0.0599(2) 0.0695(15) Uani 1 1 d . . .
H73 H -0.1740 -0.0052 0.0297 0.083 Uiso 1 1 calc R . .
C74 C -0.20810(17) 0.0915(4) 0.0735(2) 0.0688(15) Uani 1 1 d . . .
H74 H -0.2395 0.0735 0.0508 0.083 Uiso 1 1 calc R . .
C75 C -0.20177(16) 0.1652(4) 0.1217(2) 0.0539(12) Uani 1 1 d . . .
C76 C -0.24210(18) 0.2106(5) 0.1375(3) 0.0810(17) Uani 1 1 d . . .
H76 H -0.2737 0.1952 0.1147 0.097 Uiso 1 1 calc R . .
C77 C -0.2344(2) 0.2784(5) 0.1873(3) 0.094(2) Uani 1 1 d . . .
H77 H -0.2612 0.3048 0.1988 0.113 Uiso 1 1 calc R . .
C78 C -0.1881(2) 0.3077(4) 0.2200(3) 0.0710(15) Uani 1 1 d . . .
H78 H -0.1838 0.3551 0.2524 0.085 Uiso 1 1 calc R . .
C79 C -0.14753(17) 0.2655(4) 0.2040(2) 0.0533(12) Uani 1 1 d . . .
C80 C -0.15388(16) 0.1944(3) 0.1555(2) 0.0462(11) Uani 1 1 d . . .
C81 C -0.11251(15) 0.1508(3) 0.13971(18) 0.0393(10) Uani 1 1 d . . .
C82 C -0.06482(16) 0.1812(3) 0.17185(19) 0.0434(11) Uani 1 1 d . . .
C83 C -0.05890(17) 0.2574(3) 0.2216(2) 0.0542(12) Uani 1 1 d . . .
H83 H -0.0277 0.2795 0.2428 0.065 Uiso 1 1 calc R . .
C84 C -0.09780(18) 0.2956(4) 0.2370(2) 0.0569(13) Uani 1 1 d . . .
H84 H -0.0932 0.3427 0.2696 0.068 Uiso 1 1 calc R . .
N1 N 0.13008(14) 0.3529(3) 0.28574(18) 0.0648(12) Uani 1 1 d . . .
N2 N 0.09059(14) 0.3918(3) 0.24933(19) 0.0679(12) Uani 1 1 d . . .
N3 N 0.10357(14) 0.4783(3) 0.22118(17) 0.0510(10) Uani 1 1 d . . .
N4 N 0.11127(13) -0.0014(3) 0.15106(19) 0.0580(11) Uani 1 1 d . . .
N5 N 0.07824(13) 0.0219(3) 0.17999(18) 0.0595(11) Uani 1 1 d . . .
N6 N 0.06442(12) 0.1252(3) 0.16603(16) 0.0492(10) Uani 1 1 d . . .
O1 O 0.23655(12) 0.0951(3) 0.23871(14) 0.0655(9) Uani 1 1 d . . .
H1 H 0.2274 0.0971 0.2017 0.098 Uiso 1 1 calc R . .
O2 O 0.22251(12) 0.3476(3) 0.15484(14) 0.0680(9) Uani 1 1 d . . .
H2 H 0.2276 0.3559 0.1914 0.102 Uiso 1 1 calc R . .
O3 O 0.20054(9) 0.1168(2) 0.11701(12) 0.0510(8) Uani 1 1 d . . .
O4 O 0.24417(10) 0.3285(2) 0.27943(13) 0.0529(8) Uani 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
O1 C1 C10 116.6(4) . . ?
O1 C1 C2 122.5(4) . . ?
C10 C1 C2 120.9(4) . . ?
C3 C2 C1 117.7(4) . . ?
C3 C2 C43 119.8(4) . . ?
C1 C2 C43 122.4(4) . . ?
C4 C3 C2 123.3(4) . . ?
C3 C4 C9 116.9(4) . . ?
C3 C4 C5 122.6(5) . . ?
C9 C4 C5 120.4(5) . . ?
C8 C5 C6 108.6(7) . . ?
C8 C5 C7 109.4(6) . . ?
C6 C5 C7 104.7(6) . . ?
C8 C5 C4 110.8(5) . . ?
C6 C5 C4 109.9(5) . . ?
C7 C5 C4 113.3(5) . . ?
C10 C9 C4 123.0(4) . . ?
C9 C10 C1 118.2(4) . . ?
C9 C10 C11 122.0(4) . . ?
C1 C10 C11 119.8(4) . . ?
C10 C11 C12 110.8(3) . . ?
C13 C12 C20 117.3(4) . . ?
C13 C12 C11 120.1(4) . . ?
C20 C12 C11 122.5(4) . . ?
C12 C13 C14 123.4(5) . . ?
C18 C14 C13 117.0(4) . . ?
C18 C14 C15 120.5(5) . . ?
C13 C14 C15 122.5(5) . . ?
C16 C15 C44 111.7(7) . . ?
C16 C15 C14 108.8(5) . . ?
C44 C15 C14 112.7(5) . . ?
C16 C15 C17 109.5(7) . . ?
C44 C15 C17 104.2(6) . . ?
C14 C15 C17 109.9(4) . . ?
C14 C18 C19 123.1(5) . . ?
C20 C19 C18 117.3(5) . . ?
C20 C19 C21 122.2(4) . . ?
C18 C19 C21 120.1(5) . . ?
C19 C20 O4 117.4(4) . . ?
C19 C20 C12 121.7(4) . . ?
O4 C20 C12 120.9(4) . . ?
C19 C21 C22 111.5(4) . . ?
C31 C22 C23 118.3(4) . . ?
C31 C22 C21 122.8(4) . . ?
C23 C22 C21 118.7(4) . . ?
C24 C23 C22 122.9(5) . . ?
C23 C24 C29 116.3(5) . . ?
C23 C24 C25 123.6(5) . . ?
C29 C24 C25 120.0(5) . . ?
C26 C25 C27 114.1(8) . . ?
C26 C25 C24 112.5(6) . . ?
C27 C25 C24 113.2(6) . . ?
C26 C25 C28 106.6(8) . . ?
C27 C25 C28 102.6(7) . . ?
C24 C25 C28 106.9(6) . . ?
C24 C29 C30 123.7(5) . . ?
C29 C30 C31 117.3(5) . . ?
C29 C30 C32 120.9(4) . . ?
C31 C30 C32 121.7(4) . . ?
O2 C31 C22 123.3(4) . . ?
O2 C31 C30 115.3(4) . . ?
C22 C31 C30 121.3(4) . . ?
C30 C32 C33 110.2(3) . . ?
C42 C33 C34 118.5(4) . . ?
C42 C33 C32 121.8(4) . . ?
C34 C33 C32 119.6(4) . . ?
C35 C34 C33 122.7(4) . . ?
C40 C35 C34 117.1(4) . . ?
C40 C35 C36 123.2(4) . . ?
C34 C35 C36 119.8(4) . . ?
C37 C36 C39 108.2(5) . . ?
C37 C36 C38 108.7(5) . . ?
C39 C36 C38 109.5(5) . . ?
C37 C36 C35 109.0(4) . . ?
C39 C36 C35 111.9(4) . . ?
C38 C36 C35 109.5(4) . . ?
C35 C40 C41 123.4(4) . . ?
C40 C41 C42 117.6(4) . . ?
C40 C41 C43 121.4(4) . . ?
C42 C41 C43 120.9(4) . . ?
O3 C42 C33 120.8(4) . . ?
O3 C42 C41 118.6(4) . . ?
C33 C42 C41 120.5(4) . . ?
C41 C43 C2 112.4(3) . . ?
O3 C45 C65 109.1(4) . . ?
N1 C46 C47 106.8(4) . . ?
N1 C46 C67 123.3(4) . . ?
C47 C46 C67 129.9(4) . . ?
N3 C47 C46 105.8(4) . . ?
N3 C48 C49 113.4(4) . . ?
C50 C49 C62 118.7(4) . . ?
C50 C49 C48 121.0(5) . . ?
C62 C49 C48 120.3(4) . . ?
C51 C50 C49 122.7(5) . . ?
C50 C51 C52 120.8(5) . . ?
C51 C52 C61 118.7(5) . . ?
C51 C52 C53 122.6(5) . . ?
C61 C52 C53 118.8(5) . . ?
C54 C53 C52 120.7(5) . . ?
C53 C54 C55 123.3(6) . . ?
C60 C55 C56 119.5(5) . . ?
C60 C55 C54 117.3(5) . . ?
C56 C55 C54 123.2(6) . . ?
C57 C56 C55 119.4(6) . . ?
C56 C57 C58 122.2(6) . . ?
C57 C58 C59 120.3(6) . . ?
C58 C59 C64 123.6(5) . . ?
C58 C59 C60 118.3(5) . . ?
C64 C59 C60 118.1(5) . . ?
C55 C60 C59 120.3(5) . . ?
C55 C60 C61 121.3(5) . . ?
C59 C60 C61 118.5(5) . . ?
C62 C61 C60 121.7(4) . . ?
C62 C61 C52 119.7(5) . . ?
C60 C61 C52 118.6(5) . . ?
C49 C62 C61 119.3(4) . . ?
C49 C62 C63 123.5(4) . . ?
C61 C62 C63 117.1(4) . . ?
C64 C63 C62 121.4(4) . . ?
C63 C64 C59 123.3(5) . . ?
N4 C65 C66 109.1(4) . . ?
N4 C65 C45 120.6(4) . . ?
C66 C65 C45 130.3(4) . . ?
C65 C66 N6 106.0(4) . . ?
O4 C67 C46 109.6(3) . . ?
N6 C68 C69 113.5(4) . . ?
C70 C69 C82 119.3(4) . . ?
C70 C69 C68 121.5(4) . . ?
C82 C69 C68 119.2(4) . . ?
C69 C70 C71 121.1(4) . . ?
C72 C71 C70 121.4(4) . . ?
C71 C72 C81 118.8(4) . . ?
C71 C72 C73 123.3(4) . . ?
C81 C72 C73 117.9(4) . . ?
C74 C73 C72 122.2(5) . . ?
C73 C74 C75 120.4(4) . . ?
C76 C75 C74 121.3(5) . . ?
C76 C75 C80 118.9(4) . . ?
C74 C75 C80 119.8(4) . . ?
C77 C76 C75 119.6(5) . . ?
C78 C77 C76 121.7(5) . . ?
C77 C78 C79 119.4(5) . . ?
C80 C79 C78 120.4(5) . . ?
C80 C79 C84 118.4(4) . . ?
C78 C79 C84 121.1(4) . . ?
C79 C80 C75 119.9(4) . . ?
C79 C80 C81 120.3(4) . . ?
C75 C80 C81 119.8(4) . . ?
C82 C81 C72 119.8(4) . . ?
C82 C81 C80 120.5(4) . . ?
C72 C81 C80 119.7(4) . . ?
C81 C82 C69 119.6(4) . . ?
C81 C82 C83 118.5(4) . . ?
C69 C82 C83 121.8(4) . . ?
C84 C83 C82 120.5(4) . . ?
C83 C84 C79 121.8(4) . . ?
N2 N1 C46 110.0(4) . . ?
N1 N2 N3 107.7(4) . . ?
C47 N3 N2 109.8(4) . . ?
C47 N3 C48 128.7(4) . . ?
N2 N3 C48 121.4(4) . . ?
N5 N4 C65 109.0(4) . . ?
N4 N5 N6 106.7(3) . . ?
C66 N6 N5 109.1(4) . . ?
C66 N6 C68 130.2(4) . . ?
N5 N6 C68 120.5(4) . . ?
C42 O3 C45 114.5(3) . . ?
C20 O4 C67 114.8(3) . . ?
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
C1 O1 1.367(5) . ?
C1 C10 1.388(6) . ?
C1 C2 1.400(6) . ?
C2 C3 1.384(6) . ?
C2 C43 1.529(6) . ?
C3 C4 1.369(6) . ?
C4 C9 1.384(6) . ?
C4 C5 1.547(7) . ?
C5 C8 1.499(8) . ?
C5 C6 1.502(8) . ?
C5 C7 1.514(8) . ?
C9 C10 1.380(6) . ?
C10 C11 1.515(6) . ?
C11 C12 1.517(6) . ?
C12 C13 1.379(5) . ?
C12 C20 1.405(6) . ?
C13 C14 1.392(6) . ?
C14 C18 1.372(6) . ?
C14 C15 1.530(6) . ?
C15 C16 1.486(9) . ?
C15 C44 1.522(10) . ?
C15 C17 1.566(8) . ?
C18 C19 1.401(6) . ?
C19 C20 1.394(6) . ?
C19 C21 1.514(6) . ?
C20 O4 1.403(5) . ?
C21 C22 1.528(6) . ?
C22 C31 1.373(6) . ?
C22 C23 1.413(6) . ?
C23 C24 1.371(6) . ?
C24 C29 1.388(7) . ?
C24 C25 1.530(7) . ?
C25 C26 1.443(9) . ?
C25 C27 1.510(9) . ?
C25 C28 1.595(10) . ?
C29 C30 1.396(6) . ?
C30 C31 1.400(6) . ?
C30 C32 1.525(6) . ?
C31 O2 1.367(5) . ?
C32 C33 1.528(6) . ?
C33 C42 1.385(6) . ?
C33 C34 1.387(5) . ?
C34 C35 1.379(6) . ?
C35 C40 1.374(6) . ?
C35 C36 1.549(6) . ?
C36 C37 1.520(7) . ?
C36 C39 1.520(7) . ?
C36 C38 1.521(7) . ?
C40 C41 1.383(6) . ?
C41 C42 1.409(6) . ?
C41 C43 1.521(6) . ?
C42 O3 1.374(4) . ?
C45 O3 1.446(5) . ?
C45 C65 1.497(6) . ?
C46 N1 1.347(5) . ?
C46 C47 1.387(6) . ?
C46 C67 1.466(5) . ?
C47 N3 1.330(5) . ?
C48 N3 1.457(5) . ?
C48 C49 1.520(6) . ?
C49 C50 1.379(6) . ?
C49 C62 1.416(6) . ?
C50 C51 1.367(7) . ?
C51 C52 1.384(7) . ?
C52 C61 1.432(6) . ?
C52 C53 1.441(7) . ?
C53 C54 1.327(7) . ?
C54 C55 1.427(7) . ?
C55 C60 1.414(6) . ?
C55 C56 1.415(7) . ?
C56 C57 1.375(8) . ?
C57 C58 1.384(8) . ?
C58 C59 1.410(7) . ?
C59 C64 1.421(7) . ?
C59 C60 1.426(6) . ?
C60 C61 1.427(6) . ?
C61 C62 1.418(6) . ?
C62 C63 1.436(6) . ?
C63 C64 1.325(6) . ?
C65 N4 1.326(5) . ?
C65 C66 1.337(5) . ?
C66 N6 1.342(5) . ?
C67 O4 1.450(5) . ?
C68 N6 1.441(5) . ?
C68 C69 1.506(6) . ?
C69 C70 1.378(6) . ?
C69 C82 1.415(5) . ?
C70 C71 1.382(6) . ?
C71 C72 1.380(5) . ?
C72 C81 1.418(5) . ?
C72 C73 1.442(6) . ?
C73 C74 1.352(6) . ?
C74 C75 1.408(6) . ?
C75 C76 1.407(6) . ?
C75 C80 1.420(6) . ?
C76 C77 1.389(7) . ?
C77 C78 1.377(7) . ?
C78 C79 1.399(6) . ?
C79 C80 1.393(6) . ?
C79 C84 1.460(6) . ?
C80 C81 1.425(5) . ?
C81 C82 1.408(5) . ?
C82 C83 1.456(6) . ?
C83 C84 1.332(6) . ?
N1 N2 1.299(5) . ?
N2 N3 1.351(5) . ?
N4 N5 1.318(5) . ?
N5 N6 1.350(5) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.189 -0.082 0.478 192.5 45.5
2 0.417 0.152 0.200 111.8 32.0
3 0.500 0.000 0.500 62.6 7.8
4 0.583 -0.152 0.800 111.8 31.0
5 0.811 0.082 0.522 192.6 44.8
6 0.417 0.348 0.700 111.8 30.9
7 0.811 0.418 1.022 192.6 45.3
8 0.500 0.500 0.000 62.6 7.6
9 0.189 0.582 0.978 192.5 44.3
10 0.583 0.652 0.300 111.8 31.1
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658778
