#------------------------------------------------------------------------------
#$Date: 2018-08-10 04:16:40 +0300 (Fri, 10 Aug 2018) $
#$Revision: 209540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/20/8102002.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_8102002
loop_
_publ_author_name
'Hu, X.-J.'
'Yang, H.-J.'
'Liu, J.-K.'
'Zhang, H.'
'Li, Y.'
'Luo, Y.-H.'
'Wang, R.-J.'
_publ_section_title
;
 Crystal structure of 5,17-bis(N-tert-butylhydroxy-amine)-25,26,27,
 28-tetrapropoxycalix[4]arene, C₄₈H₆₆N₂O₆
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              329
_journal_page_last               331
_journal_paper_doi               10.1515/ncrs.2006.0096
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C48 H66 N2 O6'
_chemical_formula_sum            'C48 H66 N2 O6'
_chemical_formula_weight         767.03
_chemical_name_systematic
; 
5,17-bis(N-tert-butylhydroxyamine)-25,26,27,28-tetrapropoxycalix[4]arene
;
_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           SHELXTL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.9810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.636(2)
_cell_length_b                   16.807(2)
_cell_length_c                   19.131(2)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      13.22
_cell_measurement_theta_min      2.18
_cell_volume                     4585.7(10)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1997) '
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       omega
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9774
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         8079
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.01P)²+3.5P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                3824
_reflns_number_total             8079
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            1267-1816.cff
_cod_data_source_block           mnphso4
_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 
;
_cod_original_cell_volume        4585.6(11)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102002
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.83959(6) 0.46935(6) 0.14534(5) 0.0747(3) Uani 1 4 e d D . .
O2 O 0.83460(6) 0.29635(6) 0.24000(5) 0.0744(3) Uani 1 4 e d D . .
O3 O 0.88260(6) 0.30065(7) 0.41998(5) 0.0832(4) Uani 1 4 e d D . .
O4 O 0.85010(6) 0.47897(6) 0.32209(5) 0.0804(3) Uani 1 4 e d D . .
O5 O 0.45231(9) 0.47497(9) 0.22979(7) 0.0697(5) Uani 0.6497(8) 4 e d PD A 1
H5A H 0.4624 0.4498 0.2675 0.084 Uiso 0.6497(8) 4 e calc PR A 1
O6 O 0.46136(9) 0.29200(9) 0.25943(7) 0.0757(5) Uani 0.6497(8) 4 e d PD A 1
H6A H 0.4611 0.3169 0.2225 0.091 Uiso 0.6497(8) 4 e calc PR A 1
O5' O 0.45383(18) 0.33384(15) 0.17322(16) 0.0833(10) Uani 0.3503(8) 4 e d PD A
2
H5A' H 0.4532 0.3205 0.2143 0.100 Uiso 0.3503(8) 4 e calc PR A 2
O6' O 0.47541(18) 0.43099(14) 0.31659(16) 0.0854(10) Uani 0.3503(8) 4 e d PD A
2
H6A' H 0.4719 0.4456 0.2752 0.102 Uiso 0.3503(8) 4 e calc PR A 2
N1 N 0.46817(7) 0.42249(7) 0.17067(6) 0.0672(4) Uani 1 4 e d D . .
N2 N 0.49392(7) 0.34436(7) 0.32205(6) 0.0698(4) Uani 1 4 e d D . .
C1 C 0.75651(10) 0.58912(9) 0.22020(8) 0.0792(5) Uani 1 4 e d . A .
H1A H 0.8216 0.5860 0.2168 0.095 Uiso 1 4 e calc R . .
H1B H 0.7297 0.6371 0.1957 0.095 Uiso 1 4 e calc R . .
C2 C 0.70387(9) 0.51726(9) 0.18389(7) 0.0680(5) Uani 1 4 e d . A .
C3 C 0.74592(8) 0.45926(9) 0.14982(7) 0.0658(5) Uani 1 4 e d . . .
C4 C 0.70076(9) 0.38916(9) 0.12442(7) 0.0676(5) Uani 1 4 e d . A .
C5 C 0.60850(9) 0.37850(9) 0.13154(7) 0.0700(5) Uani 1 4 e d . . .
H5B H 0.5770 0.3315 0.1156 0.084 Uiso 1 4 e calc R A .
C6 C 0.56355(8) 0.43703(9) 0.16201(7) 0.0661(5) Uani 1 4 e d . A .
C7 C 0.61147(9) 0.50503(9) 0.18901(7) 0.0713(5) Uani 1 4 e d . . .
H7A H 0.5816 0.5433 0.2110 0.086 Uiso 1 4 e calc R A .
C8 C 0.74937(10) 0.32126(9) 0.09436(7) 0.0785(5) Uani 1 4 e d . . .
H8A H 0.7223 0.3154 0.0435 0.094 Uiso 1 4 e calc R A .
H8B H 0.8154 0.3335 0.1003 0.094 Uiso 1 4 e calc R . .
C9 C 0.73859(9) 0.24490(9) 0.13228(8) 0.0729(5) Uani 1 4 e d . A .
C10 C 0.77662(8) 0.23646(8) 0.20532(7) 0.0673(5) Uani 1 4 e d . A .
C11 C 0.75089(9) 0.17554(9) 0.24639(8) 0.0765(5) Uani 1 4 e d . . .
C12 C 0.69175(11) 0.11676(10) 0.20999(10) 0.0977(6) Uani 1 4 e d . B .
H12A H 0.6738 0.0748 0.2356 0.117 Uiso 1 4 e calc R . .
C13 C 0.65906(12) 0.11992(11) 0.13561(10) 0.1126(7) Uani 1 4 e d . . .
H13A H 0.6221 0.0790 0.1116 0.135 Uiso 1 4 e calc R B .
C14 C 0.68190(11) 0.18400(10) 0.09791(10) 0.0987(6) Uani 1 4 e d . A .
H14A H 0.6589 0.1864 0.0485 0.118 Uiso 1 4 e calc R . .
C15 C 0.77819(10) 0.17981(9) 0.32659(8) 0.0835(5) Uani 1 4 e d . B .
H15A H 0.8459 0.1838 0.3419 0.100 Uiso 1 4 e calc R . .
H15B H 0.7587 0.1314 0.3467 0.100 Uiso 1 4 e calc R . .
C16 C 0.73311(9) 0.25136(9) 0.35456(7) 0.0698(5) Uani 1 4 e d . . .
C17 C 0.78495(9) 0.30991(9) 0.39720(7) 0.0716(5) Uani 1 4 e d . B .
C18 C 0.74412(9) 0.37995(9) 0.41415(7) 0.0711(5) Uani 1 4 e d . . .
C19 C 0.64786(9) 0.38951(9) 0.38858(7) 0.0719(5) Uani 1 4 e d . A .
H19A H 0.6193 0.4364 0.3984 0.086 Uiso 1 4 e calc R . .
C20 C 0.59437(9) 0.33072(9) 0.34907(7) 0.0684(5) Uani 1 4 e d . A .
C21 C 0.63663(9) 0.26266(9) 0.33102(7) 0.0725(5) Uani 1 4 e d . A .
H21A H 0.6004 0.2240 0.3029 0.087 Uiso 1 4 e calc R . .
C22 C 0.80104(11) 0.44835(10) 0.45354(8) 0.0872(6) Uani 1 4 e d . B .
H22A H 0.7891 0.4532 0.5012 0.105 Uiso 1 4 e calc R . .
H22B H 0.8674 0.4378 0.4585 0.105 Uiso 1 4 e calc R . .
C23 C 0.77494(10) 0.52505(10) 0.41262(8) 0.0775(5) Uani 1 4 e d . . .
C24 C 0.79433(9) 0.53486(9) 0.34536(8) 0.0715(5) Uani 1 4 e d . B .
C25 C 0.75173(9) 0.59342(9) 0.29757(8) 0.0748(5) Uani 1 4 e d . . .
C26 C 0.69646(11) 0.64906(10) 0.32282(9) 0.0950(6) Uani 1 4 e d . B .
H26A H 0.6686 0.6900 0.2928 0.114 Uiso 1 4 e calc R . .
C27 C 0.68218(12) 0.64452(11) 0.39192(10) 0.1103(7) Uani 1 4 e d . . .
H27A H 0.6474 0.6834 0.4088 0.132 Uiso 1 4 e calc R B .
C28 C 0.72011(11) 0.58184(11) 0.43535(9) 0.0996(6) Uani 1 4 e d . B .
H28A H 0.7084 0.5778 0.4810 0.119 Uiso 1 4 e calc R . .
C29 C 0.84974(10) 0.51052(12) 0.08218(8) 0.1159(7) Uani 1 4 e d D . .
H29A H 0.8109 0.5579 0.0758 0.139 Uiso 1 4 e calc R . .
H29B H 0.8287 0.4766 0.0406 0.139 Uiso 1 4 e calc R . .
C30 C 0.94862(12) 0.53311(18) 0.08771(13) 0.2620(13) Uani 1 4 e d D . .
H30A H 0.9538 0.5439 0.0389 0.314 Uiso 1 4 e calc R . .
H30B H 0.9563 0.5839 0.1123 0.314 Uiso 1 4 e calc R . .
C31 C 1.02413(15) 0.4915(2) 0.11685(14) 0.2327(17) Uani 1 4 e d D . .
H31A H 1.0792 0.5212 0.1139 0.349 Uiso 1 4 e calc R . .
H31B H 1.0235 0.4421 0.0916 0.349 Uiso 1 4 e calc R . .
H31C H 1.0246 0.4809 0.1663 0.349 Uiso 1 4 e calc R . .
C32 C 0.93309(14) 0.2758(2) 0.26233(13) 0.0987(12) Uani 0.5764(16) 4 e d PD B 1
H32A H 0.9383 0.2208 0.2781 0.118 Uiso 0.5764(16) 4 e calc PR B 1
H32B H 0.9617 0.3087 0.3030 0.118 Uiso 0.5764(16) 4 e calc PR B 1
C33 C 0.98603(15) 0.2859(3) 0.20546(15) 0.1357(16) Uani 0.5764(16) 4 e d PD B 1
H33A H 0.9728 0.3383 0.1843 0.163 Uiso 0.5764(16) 4 e calc PR B 1
H33B H 0.9642 0.2469 0.1681 0.163 Uiso 0.5764(16) 4 e calc PR B 1
C34 C 1.09146(16) 0.2770(3) 0.23214(19) 0.1391(17) Uani 0.5764(16) 4 e d PD B 1
H34A H 1.1216 0.2851 0.1930 0.209 Uiso 0.5764(16) 4 e calc PR B 1
H34B H 1.1055 0.2246 0.2514 0.209 Uiso 0.5764(16) 4 e calc PR B 1
H34C H 1.1139 0.3158 0.2688 0.209 Uiso 0.5764(16) 4 e calc PR B 1
C32' C 0.92559(18) 0.3025(2) 0.22451(18) 0.0947(16) Uani 0.4236(16) 4 e d PD B
2
H32C H 0.9460 0.3575 0.2285 0.114 Uiso 0.4236(16) 4 e calc PR B 2
H32D H 0.9229 0.2848 0.1758 0.114 Uiso 0.4236(16) 4 e calc PR B 2
C33' C 0.9936(2) 0.2526(3) 0.2757(2) 0.135(2) Uani 0.4236(16) 4 e d PD B 2
H33C H 0.9775 0.1969 0.2672 0.162 Uiso 0.4236(16) 4 e calc PR B 2
H33D H 0.9895 0.2653 0.3244 0.162 Uiso 0.4236(16) 4 e calc PR B 2
C34' C 1.0932(2) 0.2663(3) 0.2676(3) 0.141(2) Uani 0.4236(16) 4 e d PD B 2
H34D H 1.1351 0.2316 0.2995 0.211 Uiso 0.4236(16) 4 e calc PR B 2
H34E H 1.1106 0.3206 0.2792 0.211 Uiso 0.4236(16) 4 e calc PR B 2
H34F H 1.0968 0.2555 0.2191 0.211 Uiso 0.4236(16) 4 e calc PR B 2
C35 C 0.92196(15) 0.2753(2) 0.49236(12) 0.1271(12) Uani 0.6928(16) 4 e d PD C 1
H35A H 0.9198 0.2177 0.4946 0.153 Uiso 0.6928(16) 4 e calc PR C 1
H35B H 0.8841 0.2962 0.5238 0.153 Uiso 0.6928(16) 4 e calc PR C 1
C36 C 1.02472(15) 0.3033(2) 0.51964(14) 0.1297(13) Uani 0.6928(16) 4 e d PD C 1
H36A H 1.0318 0.3587 0.5076 0.156 Uiso 0.6928(16) 4 e calc PR C 1
H36B H 1.0449 0.2968 0.5712 0.156 Uiso 0.6928(16) 4 e calc PR C 1
C37 C 1.0765(2) 0.2527(3) 0.4831(2) 0.223(3) Uani 0.6928(16) 4 e d PD C 1
H37A H 1.1423 0.2632 0.4997 0.334 Uiso 0.6928(16) 4 e calc PR C 1
H37B H 1.0582 0.2627 0.4325 0.334 Uiso 0.6928(16) 4 e calc PR C 1
H37C H 1.0639 0.1982 0.4925 0.334 Uiso 0.6928(16) 4 e calc PR C 1
C35' C 0.8991(2) 0.2521(3) 0.48304(19) 0.0717(16) Uani 0.3072(16) 4 e d PD C 2
H35C H 0.8670 0.2015 0.4734 0.086 Uiso 0.3072(16) 4 e calc PR C 2
H35D H 0.8779 0.2786 0.5216 0.086 Uiso 0.3072(16) 4 e calc PR C 2
C36' C 1.00543(19) 0.2405(3) 0.5024(2) 0.0809(18) Uani 0.3072(16) 4 e d PD C 2
H36C H 1.0129 0.1831 0.5052 0.097 Uiso 0.3072(16) 4 e calc PR C 2
H36D H 1.0248 0.2560 0.4590 0.097 Uiso 0.3072(16) 4 e calc PR C 2
C37' C 1.0811(4) 0.2698(6) 0.5599(3) 0.299(7) Uani 0.3072(16) 4 e d PD C 2
H37D H 1.1365 0.2777 0.5417 0.448 Uiso 0.3072(16) 4 e calc PR C 2
H37E H 1.0939 0.2315 0.5981 0.448 Uiso 0.3072(16) 4 e calc PR C 2
H37F H 1.0628 0.3193 0.5777 0.448 Uiso 0.3072(16) 4 e calc PR C 2
C38 C 0.94108(15) 0.5083(2) 0.31357(16) 0.1060(13) Uani 0.5261(18) 4 e d PD D 1
H38A H 0.9398 0.5660 0.3142 0.127 Uiso 0.5261(18) 4 e calc PR D 1
H38B H 0.9495 0.4921 0.2668 0.127 Uiso 0.5261(18) 4 e calc PR D 1
C39 C 1.02306(17) 0.4811(2) 0.36827(17) 0.1258(17) Uani 0.5261(18) 4 e d PD D 1
H39A H 1.0247 0.4234 0.3702 0.151 Uiso 0.5261(18) 4 e calc PR D 1
H39B H 1.0197 0.5011 0.4152 0.151 Uiso 0.5261(18) 4 e calc PR D 1
C40 C 1.1109(2) 0.5130(3) 0.3468(2) 0.176(2) Uani 0.5261(18) 4 e d PD D 1
H40A H 1.1658 0.4933 0.3795 0.264 Uiso 0.5261(18) 4 e calc PR D 1
H40B H 1.1107 0.5701 0.3484 0.264 Uiso 0.5261(18) 4 e calc PR D 1
H40C H 1.1112 0.4958 0.2990 0.264 Uiso 0.5261(18) 4 e calc PR D 1
C38' C 0.94656(18) 0.4794(2) 0.35945(17) 0.1084(16) Uani 0.4739(18) 4 e d PD D
2
H38C H 0.9695 0.4253 0.3679 0.130 Uiso 0.4739(18) 4 e calc PR D 2
H38D H 0.9533 0.5058 0.4054 0.130 Uiso 0.4739(18) 4 e calc PR D 2
C39' C 1.00087(19) 0.5224(3) 0.3147(2) 0.164(3) Uani 0.4739(18) 4 e d PD D 2
H39C H 0.9889 0.5791 0.3159 0.197 Uiso 0.4739(18) 4 e calc PR D 2
H39D H 0.9823 0.5044 0.2653 0.197 Uiso 0.4739(18) 4 e calc PR D 2
C40' C 1.1057(2) 0.5056(4) 0.3445(3) 0.183(2) Uani 0.4739(18) 4 e d PD D 2
H40D H 1.1417 0.5311 0.3148 0.274 Uiso 0.4739(18) 4 e calc PR D 2
H40E H 1.1165 0.4492 0.3449 0.274 Uiso 0.4739(18) 4 e calc PR D 2
H40F H 1.1242 0.5259 0.3925 0.274 Uiso 0.4739(18) 4 e calc PR D 2
C41 C 0.39213(9) 0.44611(10) 0.10678(7) 0.0751(5) Uani 1 4 e d . A .
C42 C 0.29867(9) 0.42636(11) 0.12630(9) 0.0980(7) Uani 1 4 e d . . .
H42A H 0.2957 0.3703 0.1351 0.147 Uiso 1 4 e calc R A .
H42B H 0.2478 0.4412 0.0874 0.147 Uiso 1 4 e calc R . .
H42C H 0.2939 0.4552 0.1686 0.147 Uiso 1 4 e calc R . .
C43 C 0.40140(11) 0.39813(11) 0.04129(8) 0.1052(7) Uani 1 4 e d . . .
H43A H 0.4598 0.4108 0.0290 0.158 Uiso 1 4 e calc R A .
H43B H 0.3505 0.4110 0.0017 0.158 Uiso 1 4 e calc R . .
H43C H 0.3997 0.3424 0.0518 0.158 Uiso 1 4 e calc R . .
C44 C 0.39798(11) 0.53530(10) 0.09170(9) 0.1004(7) Uani 1 4 e d . . .
H44A H 0.4565 0.5467 0.0790 0.151 Uiso 1 4 e calc R A .
H44B H 0.3940 0.5650 0.1338 0.151 Uiso 1 4 e calc R . .
H44C H 0.3471 0.5501 0.0528 0.151 Uiso 1 4 e calc R . .
C45 C 0.43393(10) 0.32234(11) 0.37409(8) 0.0869(6) Uani 1 4 e d . A .
C46 C 0.33197(10) 0.33909(12) 0.33538(9) 0.1120(8) Uani 1 4 e d . . .
H46A H 0.2911 0.3263 0.3666 0.168 Uiso 1 4 e calc R A .
H46B H 0.3158 0.3071 0.2928 0.168 Uiso 1 4 e calc R . .
H46C H 0.3253 0.3943 0.3225 0.168 Uiso 1 4 e calc R . .
C47 C 0.44709(12) 0.23479(12) 0.39340(10) 0.1220(8) Uani 1 4 e d . . .
H47A H 0.5106 0.2257 0.4189 0.183 Uiso 1 4 e calc R A .
H47B H 0.4339 0.2034 0.3504 0.183 Uiso 1 4 e calc R . .
H47C H 0.4050 0.2199 0.4231 0.183 Uiso 1 4 e calc R . .
C48 C 0.45972(12) 0.37368(14) 0.44077(9) 0.1307(9) Uani 1 4 e d . . .
H48A H 0.5229 0.3623 0.4656 0.196 Uiso 1 4 e calc R A .
H48B H 0.4179 0.3625 0.4716 0.196 Uiso 1 4 e calc R . .
H48C H 0.4547 0.4288 0.4273 0.196 Uiso 1 4 e calc R . .
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
C3 O1 C29 113.51(10) . . ?
C10 O2 C32' 116.82(18) . . ?
C10 O2 C32 115.41(15) . . ?
C32' O2 C32 33.77(17) . . ?
C17 O3 C35' 106.94(15) . . ?
C17 O3 C35 119.36(13) . . ?
C35' O3 C35 20.82(19) . . ?
C24 O4 C38' 115.02(18) . . ?
C24 O4 C38 115.15(17) . . ?
C38' O4 C38 39.98(18) . . ?
N1 O5 H5A 109.5 . . ?
N2 O6 H6A 109.5 . . ?
N1 O5' H5A' 109.5 . . ?
N2 O6' H6A' 109.5 . . ?
C6 N1 O5 107.57(10) . . ?
C6 N1 O5' 108.19(14) . . ?
O5 N1 O5' 120.87(15) . . ?
C6 N1 C41 114.40(11) . . ?
O5 N1 C41 104.26(10) . . ?
O5' N1 C41 101.74(13) . . ?
C20 N2 O6 107.99(11) . . ?
C20 N2 O6' 109.43(13) . . ?
O6 N2 O6' 120.56(14) . . ?
C20 N2 C45 114.49(10) . . ?
O6 N2 C45 104.99(11) . . ?
O6' N2 C45 99.37(15) . . ?
C25 C1 C2 111.07(13) . . ?
C25 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
C25 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C7 117.94(13) . . ?
C3 C2 C1 122.73(12) . . ?
C7 C2 C1 119.16(13) . . ?
C4 C3 C2 122.30(13) . . ?
C4 C3 O1 118.51(12) . . ?
C2 C3 O1 119.04(12) . . ?
C3 C4 C5 118.03(13) . . ?
C3 C4 C8 122.90(12) . . ?
C5 C4 C8 118.91(13) . . ?
C6 C5 C4 120.73(13) . . ?
C6 C5 H5B 119.6 . . ?
C4 C5 H5B 119.6 . . ?
C7 C6 C5 119.82(12) . . ?
C7 C6 N1 120.93(13) . . ?
C5 C6 N1 119.04(12) . . ?
C6 C7 C2 121.06(14) . . ?
C6 C7 H7A 119.5 . . ?
C2 C7 H7A 119.5 . . ?
C9 C8 C4 110.45(12) . . ?
C9 C8 H8A 109.6 . . ?
C4 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C4 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C14 C9 C10 117.58(14) . . ?
C14 C9 C8 121.26(13) . . ?
C10 C9 C8 120.77(13) . . ?
O2 C10 C9 118.09(13) . . ?
O2 C10 C11 118.55(12) . . ?
C9 C10 C11 122.95(13) . . ?
C12 C11 C10 117.12(14) . . ?
C12 C11 C15 122.62(15) . . ?
C10 C11 C15 119.92(13) . . ?
C11 C12 C13 120.98(16) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C14 C13 C12 119.67(16) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C13 C14 C9 121.20(16) . . ?
C13 C14 H14A 119.4 . . ?
C9 C14 H14A 119.4 . . ?
C11 C15 C16 111.12(12) . . ?
C11 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C11 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C21 118.20(13) . . ?
C17 C16 C15 122.82(12) . . ?
C21 C16 C15 118.70(12) . . ?
C16 C17 C18 121.97(12) . . ?
C16 C17 O3 119.11(13) . . ?
C18 C17 O3 118.78(12) . . ?
C17 C18 C19 117.99(13) . . ?
C17 C18 C22 122.70(12) . . ?
C19 C18 C22 119.10(14) . . ?
C20 C19 C18 121.04(14) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C19 C20 C21 120.04(12) . . ?
C19 C20 N2 118.95(13) . . ?
C21 C20 N2 120.84(12) . . ?
C20 C21 C16 120.65(13) . . ?
C20 C21 H21A 119.7 . . ?
C16 C21 H21A 119.7 . . ?
C23 C22 C18 110.01(11) . . ?
C23 C22 H22A 109.7 . . ?
C18 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C18 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C28 C23 C24 117.69(15) . . ?
C28 C23 C22 121.62(15) . . ?
C24 C23 C22 120.04(14) . . ?
O4 C24 C23 118.44(13) . . ?
O4 C24 C25 118.61(13) . . ?
C23 C24 C25 122.56(14) . . ?
C24 C25 C26 117.16(15) . . ?
C24 C25 C1 120.08(14) . . ?
C26 C25 C1 122.32(13) . . ?
C27 C26 C25 121.20(16) . . ?
C27 C26 H26A 119.4 . . ?
C25 C26 H26A 119.4 . . ?
C28 C27 C26 119.35(17) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C23 C28 C27 121.53(17) . . ?
C23 C28 H28A 119.2 . . ?
C27 C28 H28A 119.2 . . ?
O1 C29 C30 110.51(14) . . ?
O1 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C31 C30 C29 127.4(3) . . ?
C31 C30 H30A 105.5 . . ?
C29 C30 H30A 105.5 . . ?
C31 C30 H30B 105.5 . . ?
C29 C30 H30B 105.5 . . ?
H30A C30 H30B 106.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 C33 113.93(19) . . ?
O2 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
O2 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 C34 113.7(2) . . ?
C32 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
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 . . ?
O2 C32' C33' 109.8(3) . . ?
O2 C32' H32C 109.7 . . ?
C33' C32' H32C 109.7 . . ?
O2 C32' H32D 109.7 . . ?
C33' C32' H32D 109.7 . . ?
H32C C32' H32D 108.2 . . ?
C32' C33' C34' 111.2(4) . . ?
C32' C33' H33C 109.4 . . ?
C34' C33' H33C 109.4 . . ?
C32' C33' H33D 109.4 . . ?
C34' C33' H33D 109.4 . . ?
H33C C33' H33D 108.0 . . ?
C33' C34' H34D 109.5 . . ?
C33' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C33' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
O3 C35 C36 112.5(2) . . ?
O3 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
O3 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C35 103.7(2) . . ?
C37 C36 H36A 111.0 . . ?
C35 C36 H36A 111.0 . . ?
C37 C36 H36B 111.0 . . ?
C35 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C35' C36' 104.3(3) . . ?
O3 C35' H35C 110.9 . . ?
C36' C35' H35C 110.9 . . ?
O3 C35' H35D 110.9 . . ?
C36' C35' H35D 110.9 . . ?
H35C C35' H35D 108.9 . . ?
C37' C36' C35' 134.3(5) . . ?
C37' C36' H36C 103.7 . . ?
C35' C36' H36C 103.6 . . ?
C37' C36' H36D 103.6 . . ?
C35' C36' H36D 103.6 . . ?
H36C C36' H36D 105.3 . . ?
C36' C37' H37D 109.5 . . ?
C36' C37' H37E 109.4 . . ?
H37D C37' H37E 109.5 . . ?
C36' C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
O4 C38 C39 115.6(3) . . ?
O4 C38 H38A 108.4 . . ?
C39 C38 H38A 108.4 . . ?
O4 C38 H38B 108.4 . . ?
C39 C38 H38B 108.4 . . ?
H38A C38 H38B 107.4 . . ?
C38 C39 C40 107.4(3) . . ?
C38 C39 H39A 110.2 . . ?
C40 C39 H39A 110.2 . . ?
C38 C39 H39B 110.2 . . ?
C40 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O4 C38' C39' 108.1(2) . . ?
O4 C38' H38C 110.1 . . ?
C39' C38' H38C 110.1 . . ?
O4 C38' H38D 110.1 . . ?
C39' C38' H38D 110.1 . . ?
H38C C38' H38D 108.4 . . ?
C38' C39' C40' 108.4(3) . . ?
C38' C39' H39C 110.0 . . ?
C40' C39' H39C 110.0 . . ?
C38' C39' H39D 110.0 . . ?
C40' C39' H39D 110.0 . . ?
H39C C39' H39D 108.4 . . ?
C39' C40' H40D 109.5 . . ?
C39' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C39' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
N1 C41 C43 109.97(12) . . ?
N1 C41 C44 110.33(11) . . ?
C43 C41 C44 110.14(13) . . ?
N1 C41 C42 106.36(12) . . ?
C43 C41 C42 109.59(13) . . ?
C44 C41 C42 110.38(13) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N2 C45 C48 110.04(13) . . ?
N2 C45 C47 109.65(13) . . ?
C48 C45 C47 110.65(14) . . ?
N2 C45 C46 106.40(12) . . ?
C48 C45 C46 109.44(14) . . ?
C47 C45 C46 110.56(14) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
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
O1 C3 1.4030(15) . ?
O1 C29 1.4287(19) . ?
O2 C10 1.3858(16) . ?
O2 C32' 1.432(3) . ?
O2 C32 1.450(2) . ?
O3 C17 1.4059(15) . ?
O3 C35' 1.431(4) . ?
O3 C35 1.440(2) . ?
O4 C24 1.3821(18) . ?
O4 C38' 1.432(3) . ?
O4 C38 1.463(3) . ?
O5 N1 1.4930(17) . ?
O5 H5A 0.8200 . ?
O6 N2 1.4766(17) . ?
O6 H6A 0.8200 . ?
O5' N1 1.507(3) . ?
O5' H5A' 0.8200 . ?
O6' N2 1.480(3) . ?
O6' H6A' 0.8200 . ?
N1 C6 1.4628(17) . ?
N1 C41 1.5096(16) . ?
N2 C20 1.4628(16) . ?
N2 C45 1.514(2) . ?
C1 C25 1.499(2) . ?
C1 C2 1.515(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.391(2) . ?
C2 C7 1.3929(19) . ?
C3 C4 1.384(2) . ?
C4 C5 1.3988(19) . ?
C4 C8 1.524(2) . ?
C5 C6 1.383(2) . ?
C5 H5B 0.9300 . ?
C6 C7 1.379(2) . ?
C7 H7A 0.9300 . ?
C8 C9 1.500(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.387(2) . ?
C9 C10 1.3903(19) . ?
C10 C11 1.393(2) . ?
C11 C12 1.393(2) . ?
C11 C15 1.498(2) . ?
C12 C13 1.397(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.378(3) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.525(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.3897(19) . ?
C16 C21 1.3954(18) . ?
C17 C18 1.391(2) . ?
C18 C19 1.3930(18) . ?
C18 C22 1.517(2) . ?
C19 C20 1.3765(19) . ?
C19 H19A 0.9300 . ?
C20 C21 1.381(2) . ?
C21 H21A 0.9300 . ?
C22 C23 1.512(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.379(2) . ?
C23 C24 1.388(2) . ?
C24 C25 1.392(2) . ?
C25 C26 1.392(2) . ?
C26 C27 1.386(3) . ?
C26 H26A 0.9300 . ?
C27 C28 1.379(2) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.477(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.321(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.480(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.520(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C32' C33' 1.489(5) . ?
C32' H32C 0.9700 . ?
C32' H32D 0.9700 . ?
C33' C34' 1.518(4) . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C34' H34D 0.9600 . ?
C34' H34E 0.9600 . ?
C34' H34F 0.9600 . ?
C35 C36 1.550(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.422(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C35' C36' 1.530(4) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C36' C37' 1.460(6) . ?
C36' H36C 0.9700 . ?
C36' H36D 0.9700 . ?
C37' H37D 0.9600 . ?
C37' H37E 0.9600 . ?
C37' H37F 0.9600 . ?
C38 C39 1.477(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.532(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C38' C39' 1.480(5) . ?
C38' H38C 0.9700 . ?
C38' H38D 0.9700 . ?
C39' C40' 1.538(4) . ?
C39' H39C 0.9700 . ?
C39' H39D 0.9700 . ?
C40' H40D 0.9600 . ?
C40' H40E 0.9600 . ?
C40' H40F 0.9600 . ?
C41 C43 1.521(2) . ?
C41 C44 1.533(2) . ?
C41 C42 1.533(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C48 1.516(2) . ?
C45 C47 1.519(3) . ?
C45 C46 1.5356(19) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
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
O5 H5A N2 0.82 2.06 2.7967(18) 150.0 .
O6 H6A N1 0.82 2.05 2.7892(19) 150.2 .
O5' H5A' N2 0.82 2.05 2.781(3) 147.8 .
O6' H6A' N1 0.82 2.03 2.773(3) 151.4 .
