#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/28/7052820.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_7052820
loop_
_publ_author_name
'McConnell, Anna J.'
'Serpell, Christopher J.'
'Beer, Paul D.'
_publ_section_title
;
 Extending the family of heteroditopic calix[4]diquinone receptors for
 cooperative AND ion-pair recognition
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              102
_journal_paper_doi               10.1039/c1nj20708c
_journal_volume                  36
_journal_year                    2012
_chemical_formula_moiety         'C44 H43 N3 O10, H20, .5(C5 H10 O2)'
_chemical_formula_sum            'C46.5 H50 N3 O12'
_chemical_formula_weight         842.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-03-16
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 103.7671(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.37900(10)
_cell_length_b                   15.0967(2)
_cell_length_c                   20.7767(3)
_cell_measurement_reflns_used    10907
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      5
_cell_volume                     4075.89(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            87793
_diffrn_reflns_theta_full        28.198
_diffrn_reflns_theta_max         29.070
_diffrn_reflns_theta_min         5.125
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0808
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6235
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000230
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.01P)² + 0.04P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0847
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0595
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                6235
_reflns_number_total             10734
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.33
_oxford_diffrn_Wilson_scale      14.43
_oxford_refine_ls_scale          0.2766(4)
_oxford_structure_analysis_title '3140748 Compound 84'
_cod_data_source_file            c1nj20708c.txt
_cod_data_source_block           17
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/a 1 '
_cod_original_formula_sum        'C46.50 H50 N3 O12'
_cod_database_code               7052820
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.31048(16) 0.42536(13) 0.32119(10) 0.0416 1.0000 Uani . . .
C2 C -0.21253(17) 0.46965(15) 0.35143(11) 0.0340 1.0000 Uani . . .
C3 C -0.20387(18) 0.55929(15) 0.34072(11) 0.0347 1.0000 Uani . . .
C4 C -0.10926(18) 0.59948(14) 0.36621(11) 0.0341 1.0000 Uani . . .
C5 C -0.02665(17) 0.54981(14) 0.40099(11) 0.0331 1.0000 Uani . . .
C6 C -0.03729(17) 0.45925(14) 0.41167(10) 0.0317 1.0000 Uani . . .
C7 C -0.13211(18) 0.41954(14) 0.38720(10) 0.0339 1.0000 Uani . . .
C8 C 0.04814(18) 0.40091(15) 0.44919(10) 0.0343 1.0000 Uani . . .
N9 N 0.14461(15) 0.43277(12) 0.45961(9) 0.0377 1.0000 Uani . . .
C10 C 0.23286(19) 0.38101(17) 0.49484(11) 0.0418 1.0000 Uani . . .
C11 C 0.28164(18) 0.32746(16) 0.44982(11) 0.0378 1.0000 Uani . . .
O12 O 0.31935(11) 0.38673(10) 0.40779(7) 0.0355 1.0000 Uani . . .
C13 C 0.36744(17) 0.34045(15) 0.36408(11) 0.0359 1.0000 Uani . . .
C14 C 0.39837(16) 0.40330(16) 0.31656(11) 0.0374 1.0000 Uani . . .
O15 O 0.31253(10) 0.43826(10) 0.26662(7) 0.0314 1.0000 Uani . . .
C16 C 0.25920(16) 0.37357(13) 0.22344(10) 0.0296 1.0000 Uani . . .
C17 C 0.16422(16) 0.34415(14) 0.23165(10) 0.0296 1.0000 Uani . . .
C18 C 0.11176(16) 0.38341(15) 0.28240(10) 0.0320 1.0000 Uani . . .
C19 C 0.01320(15) 0.42953(14) 0.24693(10) 0.0276 1.0000 Uani . . .
C20 C 0.01692(15) 0.51309(14) 0.21846(10) 0.0263 1.0000 Uani . . .
C21 C -0.07151(15) 0.55381(14) 0.18069(10) 0.0279 1.0000 Uani . . .
C22 C -0.06773(17) 0.64396(15) 0.14875(12) 0.0347 1.0000 Uani . . .
C23 C -0.02212(16) 0.64130(14) 0.08845(11) 0.0324 1.0000 Uani . . .
C24 C 0.08013(16) 0.66538(13) 0.09306(10) 0.0289 1.0000 Uani . . .
C25 C 0.12700(16) 0.65504(14) 0.04041(11) 0.0307 1.0000 Uani . . .
C26 C 0.24220(16) 0.66928(14) 0.04879(11) 0.0320 1.0000 Uani . . .
C27 C 0.29755(15) 0.58312(14) 0.04413(10) 0.0297 1.0000 Uani . . .
C28 C 0.32201(15) 0.52644(15) 0.09925(10) 0.0292 1.0000 Uani . . .
C29 C 0.37042(16) 0.44492(15) 0.09621(11) 0.0341 1.0000 Uani . . .
C30 C 0.39558(18) 0.38420(17) 0.15577(13) 0.0442 1.0000 Uani . . .
C31 C 0.29959(17) 0.34397(15) 0.17102(11) 0.0356 1.0000 Uani . . .
C32 C 0.2447(2) 0.27923(16) 0.12930(12) 0.0447 1.0000 Uani . . .
C33 C 0.1530(2) 0.24660(16) 0.13842(13) 0.0463 1.0000 Uani . . .
C34 C 0.11327(18) 0.27976(15) 0.18848(12) 0.0396 1.0000 Uani . . .
C35 C 0.39420(16) 0.42127(16) 0.03694(12) 0.0375 1.0000 Uani . . .
C36 C 0.37205(17) 0.47636(17) -0.01757(11) 0.0383 1.0000 Uani . . .
C37 C 0.32393(16) 0.55625(16) -0.01360(11) 0.0343 1.0000 Uani . . .
O38 O 0.29661(12) 0.55669(10) 0.15524(7) 0.0358 1.0000 Uani . . .
C39 C 0.06627(18) 0.62527(15) -0.01968(11) 0.0375 1.0000 Uani . . .
C40 C -0.03596(18) 0.60374(16) -0.02624(12) 0.0412 1.0000 Uani . . .
C41 C -0.07950(17) 0.61100(15) 0.02718(12) 0.0383 1.0000 Uani . . .
O42 O 0.13862(11) 0.69387(9) 0.15472(7) 0.0297 1.0000 Uani . . .
C43 C 0.15682(18) 0.78812(14) 0.16136(12) 0.0350 1.0000 Uani . . .
C44 C 0.07155(18) 0.83772(14) 0.18105(11) 0.0353 1.0000 Uani . . .
O45 O 0.06957(11) 0.80985(9) 0.24598(7) 0.0340 1.0000 Uani . . .
C46 C -0.01240(18) 0.84814(15) 0.26917(12) 0.0373 1.0000 Uani . . .
C47 C 0.0026(2) 0.82452(15) 0.34082(13) 0.0436 1.0000 Uani . . .
N48 N -0.01201(15) 0.73021(12) 0.35151(10) 0.0404 1.0000 Uani . . .
C49 C -0.10277(19) 0.69810(15) 0.35588(12) 0.0388 1.0000 Uani . . .
O50 O -0.17968(14) 0.74416(11) 0.35187(11) 0.0568 1.0000 Uani . . .
C51 C -0.16458(16) 0.50916(15) 0.17299(11) 0.0316 1.0000 Uani . . .
C52 C -0.17047(16) 0.42728(15) 0.20107(11) 0.0342 1.0000 Uani . . .
C53 C -0.08198(17) 0.38759(14) 0.23731(10) 0.0314 1.0000 Uani . . .
O54 O 0.11294(10) 0.55177(9) 0.23100(7) 0.0315 1.0000 Uani . . .
O55 O 0.02824(13) 0.32816(11) 0.46946(8) 0.0471 1.0000 Uani . . .
O56 O -0.37722(13) 0.46747(13) 0.28305(11) 0.0574 1.0000 Uani . . .
O57 O -0.32087(17) 0.34810(13) 0.33300(12) 0.0800 1.0000 Uani . . .
O100 O 0.17790(13) 0.62045(11) 0.36262(8) 0.0449 1.0000 Uani . . .
C200 C 0.52984(19) 0.4878(2) 0.48357(11) 0.0730 0.5000 Uani D 1 1
O200 O 0.52980(19) 0.4883(2) 0.48383(11) 0.0730 0.5000 Uani . 1 2
O201 O 0.5611(2) 0.5027(2) 0.43161(15) 0.0399 0.5000 Uani D . .
C202 C 0.5844(3) 0.4067(3) 0.51511(15) 0.0849 1.0000 Uani D . .
C203 C 0.6437(4) 0.3849(4) 0.4736(3) 0.1346 1.0000 Uani D . .
H31 H -0.2599 0.5924 0.3170 0.0437 1.0000 Uiso R . .
H51 H 0.0372 0.5785 0.4182 0.0412 1.0000 Uiso R . .
H71 H -0.1406 0.3591 0.3939 0.0421 1.0000 Uiso R . .
H101 H 0.2829 0.4238 0.5191 0.0478 1.0000 Uiso R . .
H102 H 0.2099 0.3398 0.5251 0.0475 1.0000 Uiso R . .
H111 H 0.3384 0.2912 0.4758 0.0431 1.0000 Uiso R . .
H112 H 0.2304 0.2870 0.4222 0.0440 1.0000 Uiso R . .
H131 H 0.4304 0.3123 0.3903 0.0412 1.0000 Uiso R . .
H132 H 0.3201 0.2943 0.3408 0.0404 1.0000 Uiso R . .
H141 H 0.4328 0.4534 0.3407 0.0426 1.0000 Uiso R . .
H142 H 0.4452 0.3730 0.2940 0.0432 1.0000 Uiso R . .
H181 H 0.1567 0.4258 0.3117 0.0378 1.0000 Uiso R . .
H182 H 0.0948 0.3356 0.3094 0.0376 1.0000 Uiso R . .
H221 H -0.0289 0.6837 0.1821 0.0408 1.0000 Uiso R . .
H222 H -0.1387 0.6637 0.1340 0.0421 1.0000 Uiso R . .
H261 H 0.2534 0.7093 0.0147 0.0379 1.0000 Uiso R . .
H262 H 0.2700 0.6963 0.0925 0.0381 1.0000 Uiso R . .
H301 H 0.4353 0.4169 0.1939 0.0529 1.0000 Uiso R . .
H302 H 0.4379 0.3365 0.1449 0.0538 1.0000 Uiso R . .
H321 H 0.2724 0.2593 0.0948 0.0528 1.0000 Uiso R . .
H331 H 0.1168 0.2024 0.1100 0.0527 1.0000 Uiso R . .
H341 H 0.0486 0.2584 0.1940 0.0465 1.0000 Uiso R . .
H351 H 0.4269 0.3660 0.0349 0.0450 1.0000 Uiso R . .
H361 H 0.3903 0.4603 -0.0571 0.0474 1.0000 Uiso R . .
H371 H 0.3066 0.5928 -0.0506 0.0411 1.0000 Uiso R . .
H391 H 0.0961 0.6190 -0.0564 0.0448 1.0000 Uiso R . .
H401 H -0.0753 0.5826 -0.0680 0.0466 1.0000 Uiso R . .
H411 H -0.1475 0.5939 0.0238 0.0452 1.0000 Uiso R . .
H431 H 0.2203 0.7965 0.1966 0.0435 1.0000 Uiso R . .
H432 H 0.1673 0.8112 0.1194 0.0436 1.0000 Uiso R . .
H441 H 0.0861 0.9026 0.1809 0.0426 1.0000 Uiso R . .
H442 H 0.0049 0.8246 0.1503 0.0423 1.0000 Uiso R . .
H461 H -0.0096 0.9118 0.2647 0.0463 1.0000 Uiso R . .
H462 H -0.0806 0.8270 0.2435 0.0467 1.0000 Uiso R . .
H471 H -0.0453 0.8576 0.3588 0.0557 1.0000 Uiso R . .
H472 H 0.0731 0.8409 0.3642 0.0557 1.0000 Uiso R . .
H511 H -0.2244 0.5371 0.1478 0.0372 1.0000 Uiso R . .
H521 H -0.2343 0.3988 0.1955 0.0422 1.0000 Uiso R . .
H531 H -0.0846 0.3316 0.2561 0.0380 1.0000 Uiso R . .
H3 H 0.0401 0.6948 0.3541 0.0511 1.0000 Uiso . . .
H6 H 0.1152 0.5962 0.2074 0.0474 1.0000 Uiso . . .
H7 H 0.1521 0.4839 0.4425 0.0466 1.0000 Uiso . . .
H9 H 0.3072 0.5225 0.1865 0.0555 1.0000 Uiso . . .
H11 H 0.1677 0.5962 0.3246 0.0692 1.0000 Uiso . . .
H12 H 0.2186 0.6599 0.3584 0.0693 1.0000 Uiso . . .
H2021 H 0.6267 0.4209 0.5591 0.1017 1.0000 Uiso . . .
H2022 H 0.5373 0.3580 0.5184 0.1017 1.0000 Uiso . . .
H2031 H 0.6819 0.3272 0.4908 0.2007 1.0000 Uiso . . .
H2032 H 0.6977 0.4355 0.4740 0.2006 1.0000 Uiso . . .
H2033 H 0.5960 0.3742 0.4270 0.2007 1.0000 Uiso . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 . N1 O56 118.65(19) no
C2 . N1 O57 119.1(2) no
O56 . N1 O57 122.2(2) no
N1 . C2 C3 118.5(2) no
N1 . C2 C7 118.82(19) no
C3 . C2 C7 122.7(2) no
C2 . C3 C4 118.0(2) no
C2 . C3 H31 121.3 no
C4 . C3 H31 120.6 no
C3 . C4 C5 120.2(2) no
C3 . C4 C49 117.0(2) no
C5 . C4 C49 122.8(2) no
C4 . C5 C6 120.8(2) no
C4 . C5 H51 119.0 no
C6 . C5 H51 120.2 no
C5 . C6 C7 118.9(2) no
C5 . C6 C8 124.1(2) no
C7 . C6 C8 116.93(19) no
C6 . C7 C2 119.3(2) no
C6 . C7 H71 120.1 no
C2 . C7 H71 120.6 no
C6 . C8 N9 117.07(19) no
C6 . C8 O55 120.1(2) no
N9 . C8 O55 122.9(2) no
C8 . N9 C10 121.32(19) no
C8 . N9 H7 117.0 no
C10 . N9 H7 121.6 no
N9 . C10 C11 113.35(19) no
N9 . C10 H101 106.1 no
C11 . C10 H101 109.4 no
N9 . C10 H102 108.7 no
C11 . C10 H102 107.8 no
H101 . C10 H102 111.6 no
C10 . C11 O12 108.32(19) no
C10 . C11 H111 110.6 no
O12 . C11 H111 110.2 no
C10 . C11 H112 110.4 no
O12 . C11 H112 109.3 no
H111 . C11 H112 108.0 no
C11 . O12 C13 111.38(17) no
O12 . C13 C14 110.45(19) no
O12 . C13 H131 108.6 no
C14 . C13 H131 107.7 no
O12 . C13 H132 109.0 no
C14 . C13 H132 111.8 no
H131 . C13 H132 109.3 no
C13 . C14 O15 113.96(17) no
C13 . C14 H141 109.1 no
O15 . C14 H141 106.6 no
C13 . C14 H142 109.1 no
O15 . C14 H142 108.4 no
H141 . C14 H142 109.6 no
C14 . O15 C16 113.58(16) no
O15 . C16 C17 118.94(18) no
O15 . C16 C31 119.26(19) no
C17 . C16 C31 121.7(2) no
C16 . C17 C18 123.07(19) no
C16 . C17 C34 117.8(2) no
C18 . C17 C34 119.02(19) no
C17 . C18 C19 109.48(16) no
C17 . C18 H181 111.6 no
C19 . C18 H181 109.6 no
C17 . C18 H182 108.7 no
C19 . C18 H182 109.0 no
H181 . C18 H182 108.5 no
C18 . C19 C20 120.30(18) no
C18 . C19 C53 121.33(19) no
C20 . C19 C53 118.19(19) no
C19 . C20 C21 121.58(18) no
C19 . C20 O54 115.30(18) no
C21 . C20 O54 123.12(18) no
C20 . C21 C22 121.83(18) no
C20 . C21 C51 117.80(19) no
C22 . C21 C51 120.36(19) no
C21 . C22 C23 113.45(17) no
C21 . C22 H221 108.1 no
C23 . C22 H221 110.7 no
C21 . C22 H222 106.3 no
C23 . C22 H222 107.5 no
H221 . C22 H222 110.7 no
C22 . C23 C24 121.0(2) no
C22 . C23 C41 121.2(2) no
C24 . C23 C41 117.7(2) no
C23 . C24 C25 122.2(2) no
C23 . C24 O42 117.89(18) no
C25 . C24 O42 119.65(18) no
C24 . C25 C26 121.76(19) no
C24 . C25 C39 117.7(2) no
C26 . C25 C39 120.42(19) no
C25 . C26 C27 111.64(17) no
C25 . C26 H261 109.4 no
C27 . C26 H261 109.0 no
C25 . C26 H262 108.2 no
C27 . C26 H262 109.4 no
H261 . C26 H262 109.1 no
C26 . C27 C28 119.66(18) no
C26 . C27 C37 122.40(19) no
C28 . C27 C37 117.9(2) no
C27 . C28 C29 121.31(19) no
C27 . C28 O38 115.71(19) no
C29 . C28 O38 122.97(19) no
C28 . C29 C30 120.8(2) no
C28 . C29 C35 118.2(2) no
C30 . C29 C35 121.1(2) no
C29 . C30 C31 112.21(18) no
C29 . C30 H301 109.2 no
C31 . C30 H301 110.9 no
C29 . C30 H302 106.6 no
C31 . C30 H302 108.6 no
H301 . C30 H302 109.2 no
C30 . C31 C16 122.4(2) no
C30 . C31 C32 119.8(2) no
C16 . C31 C32 117.6(2) no
C31 . C32 C33 121.4(2) no
C31 . C32 H321 117.2 no
C33 . C32 H321 121.4 no
C32 . C33 C34 119.5(2) no
C32 . C33 H331 120.5 no
C34 . C33 H331 120.0 no
C17 . C34 C33 121.8(2) no
C17 . C34 H341 118.6 no
C33 . C34 H341 119.6 no
C29 . C35 C36 121.5(2) no
C29 . C35 H351 118.1 no
C36 . C35 H351 120.3 no
C35 . C36 C37 119.4(2) no
C35 . C36 H361 120.7 no
C37 . C36 H361 119.9 no
C27 . C37 C36 121.7(2) no
C27 . C37 H371 118.4 no
C36 . C37 H371 119.9 no
C28 . O38 H9 115.8 no
C25 . C39 C40 121.2(2) no
C25 . C39 H391 119.2 no
C40 . C39 H391 119.7 no
C39 . C40 C41 120.1(2) no
C39 . C40 H401 119.1 no
C41 . C40 H401 120.8 no
C23 . C41 C40 121.0(2) no
C23 . C41 H411 118.3 no
C40 . C41 H411 120.7 no
C24 . O42 C43 115.76(16) no
O42 . C43 C44 113.31(17) no
O42 . C43 H431 107.0 no
C44 . C43 H431 108.0 no
O42 . C43 H432 108.8 no
C44 . C43 H432 110.1 no
H431 . C43 H432 109.5 no
C43 . C44 O45 107.37(18) no
C43 . C44 H441 109.1 no
O45 . C44 H441 110.0 no
C43 . C44 H442 110.6 no
O45 . C44 H442 109.7 no
H441 . C44 H442 110.0 no
C44 . O45 C46 113.09(17) no
O45 . C46 C47 107.98(19) no
O45 . C46 H461 108.7 no
C47 . C46 H461 109.5 no
O45 . C46 H462 111.8 no
C47 . C46 H462 110.2 no
H461 . C46 H462 108.6 no
C46 . C47 N48 113.1(2) no
C46 . C47 H471 108.7 no
N48 . C47 H471 108.9 no
C46 . C47 H472 108.5 no
N48 . C47 H472 108.4 no
H471 . C47 H472 109.2 no
C47 . N48 C49 121.5(2) no
C47 . N48 H3 118.3 no
C49 . N48 H3 120.2 no
C4 . C49 N48 117.0(2) no
C4 . C49 O50 119.5(2) no
N48 . C49 O50 123.5(2) no
C21 . C51 C52 121.7(2) no
C21 . C51 H511 117.6 no
C52 . C51 H511 120.6 no
C51 . C52 C53 119.5(2) no
C51 . C52 H521 120.0 no
C53 . C52 H521 120.4 no
C19 . C53 C52 121.1(2) no
C19 . C53 H531 118.3 no
C52 . C53 H531 120.5 no
C20 . O54 H6 113.0 no
H11 . O100 H12 100.1 no
C200 2_666 C200 O201 144.5(4) no
C200 2_666 C200 C202 108.5(3) no
O201 . C200 C202 107.0(3) no
O200 2_666 O200 O201 144.9(4) no
O200 2_666 O200 C202 108.4(3) no
O201 . O200 C202 106.5(3) no
C200 . C202 C203 102.7(3) no
C200 . C202 H2021 110.1 no
C203 . C202 H2021 110.8 no
C200 . C202 H2022 112.9 no
C203 . C202 H2022 110.5 no
H2021 . C202 H2022 109.7 no
O200 . C202 C203 102.9(3) no
O200 . C202 H2021 109.8 no
C203 . C202 H2021 110.8 no
O200 . C202 H2022 113.0 no
C203 . C202 H2022 110.5 no
H2021 . C202 H2022 109.7 no
C202 . C203 H2031 107.7 no
C202 . C203 H2032 109.1 no
H2031 . C203 H2032 109.2 no
C202 . C203 H2033 108.1 no
H2031 . C203 H2033 109.6 no
H2032 . C203 H2033 113.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C2 . 1.472(3) no
N1 O56 . 1.222(3) no
N1 O57 . 1.207(3) no
C2 C3 . 1.381(3) no
C2 C7 . 1.379(3) no
C3 C4 . 1.390(3) no
C3 H31 . 0.937 no
C4 C5 . 1.388(3) no
C4 C49 . 1.510(3) no
C5 C6 . 1.398(3) no
C5 H51 . 0.949 no
C6 C7 . 1.386(3) no
C6 C8 . 1.505(3) no
C7 H71 . 0.934 no
C8 N9 . 1.346(3) no
C8 O55 . 1.228(3) no
N9 C10 . 1.459(3) no
N9 H7 . 0.866 no
C10 C11 . 1.498(3) no
C10 H101 . 0.979 no
C10 H102 . 0.984 no
C11 O12 . 1.424(3) no
C11 H111 . 0.987 no
C11 H112 . 0.992 no
O12 C13 . 1.416(3) no
C13 C14 . 1.497(3) no
C13 H131 . 0.985 no
C13 H132 . 0.988 no
C14 O15 . 1.451(2) no
C14 H141 . 0.962 no
C14 H142 . 0.980 no
O15 C16 . 1.401(3) no
C16 C17 . 1.394(3) no
C16 C31 . 1.399(3) no
C17 C18 . 1.519(3) no
C17 C34 . 1.387(3) no
C18 C19 . 1.518(3) no
C18 H181 . 0.983 no
C18 H182 . 0.974 no
C19 C20 . 1.399(3) no
C19 C53 . 1.393(3) no
C20 C21 . 1.397(3) no
C20 O54 . 1.378(2) no
C21 C22 . 1.520(3) no
C21 C51 . 1.391(3) no
C22 C23 . 1.519(3) no
C22 H221 . 0.969 no
C22 H222 . 0.973 no
C23 C24 . 1.396(3) no
C23 C41 . 1.398(3) no
C24 C25 . 1.393(3) no
C24 O42 . 1.400(3) no
C25 C26 . 1.524(3) no
C25 C39 . 1.392(3) no
C26 C27 . 1.511(3) no
C26 H261 . 0.969 no
C26 H262 . 0.984 no
C27 C28 . 1.404(3) no
C27 C37 . 1.389(3) no
C28 C29 . 1.399(3) no
C28 O38 . 1.366(2) no
C29 C30 . 1.512(3) no
C29 C35 . 1.390(3) no
C30 C31 . 1.521(3) no
C30 H301 . 0.976 no
C30 H302 . 0.975 no
C31 C32 . 1.394(3) no
C32 C33 . 1.376(4) no
C32 H321 . 0.932 no
C33 C34 . 1.370(3) no
C33 H331 . 0.944 no
C34 H341 . 0.955 no
C35 C36 . 1.379(3) no
C35 H351 . 0.948 no
C36 C37 . 1.379(3) no
C36 H361 . 0.942 no
C37 H371 . 0.929 no
O38 H9 . 0.814 no
C39 C40 . 1.381(3) no
C39 H391 . 0.947 no
C40 C41 . 1.375(3) no
C40 H401 . 0.956 no
C41 H411 . 0.933 no
O42 C43 . 1.445(2) no
C43 C44 . 1.500(3) no
C43 H431 . 0.988 no
C43 H432 . 0.979 no
C44 O45 . 1.419(3) no
C44 H441 . 0.998 no
C44 H442 . 0.986 no
O45 C46 . 1.422(3) no
C46 C47 . 1.497(4) no
C46 H461 . 0.968 no
C46 H462 . 0.994 no
C47 N48 . 1.461(3) no
C47 H471 . 0.955 no
C47 H472 . 0.984 no
N48 C49 . 1.330(3) no
N48 H3 . 0.871 no
C49 O50 . 1.228(3) no
C51 C52 . 1.377(3) no
C51 H511 . 0.945 no
C52 C53 . 1.380(3) no
C52 H521 . 0.938 no
C53 H531 . 0.935 no
O54 H6 . 0.836 no
O100 H11 . 0.852 no
O100 H12 . 0.827 no
C200 C200 2_666 1.224(6) no
C200 O201 . 1.267(3) no
C200 C202 . 1.496(5) no
O200 O200 2_666 1.211(6) no
O200 O201 . 1.271(3) no
O200 C202 . 1.500(5) no
C202 C203 . 1.344(6) no
C202 H2021 . 0.977 no
C202 H2022 . 0.982 no
C202 C203 . 1.344(6) no
C202 H2021 . 0.977 no
C202 H2022 . 0.982 no
C203 H2031 . 1.030 no
C203 H2032 . 1.050 no
C203 H2033 . 1.037 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O54 H6 O42 . 173 0.84 1.91 2.737(2) yes
O38 H9 O15 . 172 0.81 2.08 2.892(2) yes
O100 H11 O54 . 167 0.85 2.02 2.860(2) yes
O100 H12 O50 4_565 178 0.83 2.01 2.839(2) yes
C30 H301 C14 . 123 0.98 2.72 3.344(2) yes
C52 H521 C33 4_455 144 0.94 2.77 3.564(2) yes
