#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/87/4318763.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_4318763
loop_
_publ_author_name
'Kazushi Shiren'
'Koji Tanaka'
_publ_contact_author_address
;
Institute for Molecular Science
38 Nishigonaka
Myodaiji
Okazaki
Aichi 444-8585
JAPAN
;
_publ_contact_author_email       ' ktanaka@ims.ac.jp '
_publ_contact_author_fax         ' +81-564-55-5245 '
_publ_contact_author_name        ' Koji Tanaka'
_publ_contact_author_phone       ' +81-564-55-7241 '
_publ_section_title
;
 Acid-Base Equilibrium of Aqua-Chromium-Dioxolene Complexes Aimed at
 Formation of Oxo-Chromium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5912
_journal_page_last               5919
_journal_paper_doi               10.1021/ic020308m
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C44 H59 Cl Cr N3 O10'
_chemical_formula_weight         877.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.984(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.106(4)
_cell_length_b                   15.625(5)
_cell_length_c                   24.315(8)
_cell_measurement_reflns_used    10684
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4515(3)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9740
_diffrn_measured_fraction_theta_max 0.9740
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            340
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.700
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10088
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.05900(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                8977
_reflns_number_total             10088
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic020308m_1.cif
_cod_data_source_block
'_[Cr(OH2)(3,5-Bu2Cat)(trpy)]ClO4.H23,5-Bu2Cat.CH3OH'
_cod_original_cell_volume        4514(2)
_cod_original_formula_sum        'C44 H59 Cl Cr N3 O10 '
_cod_database_code               4318763
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.19137(3) 0.09413(3) 0.34639(2) 0.0166(1) Uani 1.00 d . . .
Cl1 Cl 0.28547(6) 0.08210(5) 0.55320(3) 0.0325(2) Uani 1.00 d . . .
O1 O 0.1191(2) 0.0725(1) 0.41398(8) 0.0273(5) Uani 1.00 d . . .
O2 O 0.2218(2) -0.0239(1) 0.33835(8) 0.0227(5) Uani 1.00 d . . .
O3 O 0.2585(1) 0.1095(1) 0.28102(7) 0.0191(5) Uani 1.00 d . . .
O4 O 0.2512(2) 0.0118(2) 0.5155(1) 0.0573(8) Uani 1.00 d . . .
O5 O 0.4037(2) 0.0774(2) 0.5724(1) 0.0600(9) Uani 1.00 d . . .
O6 O 0.2547(3) 0.1599(2) 0.5240(1) 0.076(1) Uani 1.00 d . . .
O7 O 0.2311(2) 0.0751(2) 0.6002(1) 0.0493(8) Uani 1.00 d . . .
O8 O 0.1305(2) 0.2011(1) 0.20355(8) 0.0230(5) Uani 1.00 d . . .
O9 O -0.0273(2) 0.2929(1) 0.14277(9) 0.0297(5) Uani 1.00 d . . .
O10 O -0.0014(3) -0.0656(2) 0.4028(1) 0.073(1) Uani 1.00 d . . .
N1 N 0.3377(2) 0.1367(1) 0.39837(9) 0.0200(6) Uani 1.00 d . . .
N2 N 0.1646(2) 0.2212(1) 0.34801(9) 0.0194(5) Uani 1.00 d . . .
N3 N 0.0287(2) 0.1047(1) 0.30011(9) 0.0208(6) Uani 1.00 d . . .
C1 C 0.2774(2) -0.0397(2) 0.2958(1) 0.0193(6) Uani 1.00 d . . .
C2 C 0.2992(2) 0.0329(2) 0.2651(1) 0.0182(6) Uani 1.00 d . . .
C3 C 0.3559(2) 0.0275(2) 0.2210(1) 0.0204(7) Uani 1.00 d . . .
C4 C 0.3949(2) -0.0521(2) 0.2061(1) 0.0212(7) Uani 1.00 d . . .
C5 C 0.3715(2) -0.1237(2) 0.2364(1) 0.0234(7) Uani 1.00 d . . .
C6 C 0.3126(2) -0.1202(2) 0.2810(1) 0.0213(7) Uani 1.00 d . . .
C7 C 0.4638(3) -0.0569(2) 0.1594(1) 0.0288(8) Uani 1.00 d . . .
C8 C 0.4034(3) -0.0106(2) 0.1070(1) 0.0411(10) Uani 1.00 d . . .
C9 C 0.5773(3) -0.0132(3) 0.1807(2) 0.050(1) Uani 1.00 d . . .
C10 C 0.4858(3) -0.1485(2) 0.1432(2) 0.050(1) Uani 1.00 d . . .
C11 C 0.2883(2) -0.2011(2) 0.3124(1) 0.0267(7) Uani 1.00 d . . .
C12 C 0.3316(3) -0.2830(2) 0.2885(2) 0.0402(9) Uani 1.00 d . . .
C13 C 0.3444(3) -0.1933(2) 0.3743(1) 0.0392(9) Uani 1.00 d . . .
C14 C 0.1598(3) -0.2113(2) 0.3067(1) 0.0329(8) Uani 1.00 d . . .
C15 C 0.4218(2) 0.0873(2) 0.4246(1) 0.0266(7) Uani 1.00 d . . .
C16 C 0.5174(2) 0.1216(2) 0.4578(1) 0.0318(8) Uani 1.00 d . . .
C17 C 0.5286(2) 0.2090(2) 0.4628(1) 0.0346(8) Uani 1.00 d . . .
C18 C 0.4423(2) 0.2610(2) 0.4352(1) 0.0296(8) Uani 1.00 d . . .
C19 C 0.3467(2) 0.2231(2) 0.4040(1) 0.0222(7) Uani 1.00 d . . .
C20 C 0.2474(2) 0.2720(2) 0.3745(1) 0.0220(7) Uani 1.00 d . . .
C21 C 0.2349(3) 0.3606(2) 0.3725(1) 0.0293(8) Uani 1.00 d . . .
C22 C 0.1359(3) 0.3943(2) 0.3421(1) 0.0320(8) Uani 1.00 d . . .
C23 C 0.0509(2) 0.3413(2) 0.3149(1) 0.0281(8) Uani 1.00 d . . .
C24 C 0.0674(2) 0.2529(2) 0.3185(1) 0.0222(7) Uani 1.00 d . . .
C25 C -0.0108(2) 0.1860(2) 0.2919(1) 0.0219(7) Uani 1.00 d . . .
C26 C -0.1163(2) 0.2029(2) 0.2600(1) 0.0287(8) Uani 1.00 d . . .
C27 C -0.1828(2) 0.1349(2) 0.2366(1) 0.0343(8) Uani 1.00 d . . .
C28 C -0.1432(2) 0.0522(2) 0.2459(1) 0.0346(8) Uani 1.00 d . . .
C29 C -0.0362(2) 0.0396(2) 0.2780(1) 0.0271(7) Uani 1.00 d . . .
C30 C 0.0539(2) 0.1563(2) 0.1648(1) 0.0202(6) Uani 1.00 d . . .
C31 C -0.0298(2) 0.2057(2) 0.1322(1) 0.0214(7) Uani 1.00 d . . .
C32 C -0.1105(2) 0.1684(2) 0.0904(1) 0.0229(7) Uani 1.00 d . . .
C33 C -0.1051(2) 0.0794(2) 0.0850(1) 0.0251(7) Uani 1.00 d . . .
C34 C -0.0233(2) 0.0283(2) 0.1176(1) 0.0232(7) Uani 1.00 d . . .
C35 C 0.0576(2) 0.0680(2) 0.1577(1) 0.0221(7) Uani 1.00 d . . .
C36 C -0.1983(3) 0.2236(2) 0.0518(1) 0.0308(8) Uani 1.00 d . . .
C37 C -0.1371(3) 0.2873(2) 0.0197(1) 0.0428(10) Uani 1.00 d . . .
C38 C -0.2763(3) 0.1693(2) 0.0083(1) 0.048(1) Uani 1.00 d . . .
C39 C -0.2716(3) 0.2722(2) 0.0859(1) 0.0391(9) Uani 1.00 d . . .
C40 C -0.0251(3) -0.0689(2) 0.1094(1) 0.0312(8) Uani 1.00 d . . .
C41 C -0.1285(5) -0.1072(3) 0.1260(3) 0.089(2) Uani 1.00 d . . .
C42 C -0.0314(5) -0.0916(3) 0.0479(2) 0.075(2) Uani 1.00 d . . .
C43 C 0.0795(4) -0.1121(3) 0.1413(3) 0.103(2) Uani 1.00 d . . .
C44 C 0.0607(5) -0.1313(4) 0.4358(2) 0.085(2) Uani 1.00 d . . .
H1 H 0.3685 0.0775 0.2009 0.0245 Uiso 1.00 calc . . .
H2 H 0.3968 -0.1779 0.2263 0.0281 Uiso 1.00 calc . . .
H3 H 0.3891 0.0470 0.1161 0.0493 Uiso 1.00 calc . . .
H4 H 0.4493 -0.0114 0.0793 0.0493 Uiso 1.00 calc . . .
H5 H 0.3341 -0.0386 0.0928 0.0493 Uiso 1.00 calc . . .
H6 H 0.6158 -0.0421 0.2131 0.0597 Uiso 1.00 calc . . .
H7 H 0.6214 -0.0149 0.1523 0.0597 Uiso 1.00 calc . . .
H8 H 0.5651 0.0447 0.1899 0.0597 Uiso 1.00 calc . . .
H9 H 0.4162 -0.1761 0.1291 0.0596 Uiso 1.00 calc . . .
H10 H 0.5307 -0.1482 0.1152 0.0596 Uiso 1.00 calc . . .
H11 H 0.5241 -0.1785 0.1752 0.0596 Uiso 1.00 calc . . .
H12 H 0.3140 -0.3312 0.3091 0.0482 Uiso 1.00 calc . . .
H13 H 0.2967 -0.2892 0.2502 0.0482 Uiso 1.00 calc . . .
H14 H 0.4108 -0.2794 0.2914 0.0482 Uiso 1.00 calc . . .
H15 H 0.3289 -0.2431 0.3939 0.0470 Uiso 1.00 calc . . .
H16 H 0.4234 -0.1873 0.3773 0.0470 Uiso 1.00 calc . . .
H17 H 0.3155 -0.1445 0.3901 0.0470 Uiso 1.00 calc . . .
H18 H 0.1297 -0.1619 0.3212 0.0394 Uiso 1.00 calc . . .
H19 H 0.1263 -0.2180 0.2683 0.0394 Uiso 1.00 calc . . .
H20 H 0.1442 -0.2603 0.3270 0.0394 Uiso 1.00 calc . . .
H21 H 0.4157 0.0269 0.4204 0.0319 Uiso 1.00 calc . . .
H22 H 0.5748 0.0850 0.4769 0.0381 Uiso 1.00 calc . . .
H23 H 0.5942 0.2335 0.4848 0.0415 Uiso 1.00 calc . . .
H24 H 0.4487 0.3215 0.4376 0.0355 Uiso 1.00 calc . . .
H25 H 0.2927 0.3970 0.3915 0.0351 Uiso 1.00 calc . . .
H26 H 0.1262 0.4546 0.3398 0.0383 Uiso 1.00 calc . . .
H27 H -0.0170 0.3646 0.2944 0.0338 Uiso 1.00 calc . . .
H28 H -0.1426 0.2601 0.2544 0.0345 Uiso 1.00 calc . . .
H29 H -0.2550 0.1452 0.2144 0.0412 Uiso 1.00 calc . . .
H30 H -0.1881 0.0049 0.2307 0.0415 Uiso 1.00 calc . . .
H31 H -0.0086 -0.0172 0.2843 0.0325 Uiso 1.00 calc . . .
H32 H -0.1603 0.0523 0.0575 0.0301 Uiso 1.00 calc . . .
H33 H 0.1152 0.0351 0.1801 0.0265 Uiso 1.00 calc . . .
H34 H -0.0878 0.3219 0.0456 0.0513 Uiso 1.00 calc . . .
H35 H -0.0950 0.2567 -0.0031 0.0513 Uiso 1.00 calc . . .
H36 H -0.1908 0.3227 -0.0033 0.0513 Uiso 1.00 calc . . .
H37 H -0.3277 0.2056 -0.0154 0.0572 Uiso 1.00 calc . . .
H38 H -0.2327 0.1384 -0.0136 0.0572 Uiso 1.00 calc . . .
H39 H -0.3169 0.1302 0.0269 0.0572 Uiso 1.00 calc . . .
H40 H -0.2252 0.3066 0.1132 0.0469 Uiso 1.00 calc . . .
H41 H -0.3231 0.3076 0.0617 0.0469 Uiso 1.00 calc . . .
H42 H -0.3120 0.2325 0.1041 0.0469 Uiso 1.00 calc . . .
H43 H -0.1283 -0.0950 0.1642 0.1063 Uiso 1.00 calc . . .
H44 H -0.1940 -0.0834 0.1034 0.1063 Uiso 1.00 calc . . .
H45 H -0.1283 -0.1675 0.1206 0.1063 Uiso 1.00 calc . . .
H46 H -0.0961 -0.0656 0.0260 0.0896 Uiso 1.00 calc . . .
H47 H 0.0341 -0.0713 0.0360 0.0896 Uiso 1.00 calc . . .
H48 H -0.0363 -0.1519 0.0435 0.0896 Uiso 1.00 calc . . .
H49 H 0.0738 -0.1721 0.1353 0.1240 Uiso 1.00 calc . . .
H50 H 0.1437 -0.0909 0.1285 0.1240 Uiso 1.00 calc . . .
H51 H 0.0867 -0.1004 0.1802 0.1240 Uiso 1.00 calc . . .
H52 H 0.0500 -0.1268 0.4734 0.1024 Uiso 1.00 calc . . .
H53 H 0.0351 -0.1856 0.4211 0.1024 Uiso 1.00 calc . . .
H54 H 0.1384 -0.1252 0.4348 0.1024 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cr Cr 0.321 0.624
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 CR1 O2 92.52(8) . . . yes
O1 CR1 O3 177.44(8) . . . yes
O1 CR1 N1 90.58(8) . . . yes
O1 CR1 N2 93.00(8) . . . yes
O1 CR1 N3 86.64(8) . . . yes
O2 CR1 O3 85.16(7) . . . yes
O2 CR1 N1 102.35(9) . . . yes
O2 CR1 N2 174.46(8) . . . yes
O2 CR1 N3 101.75(8) . . . yes
O3 CR1 N1 90.98(8) . . . yes
O3 CR1 N2 89.31(8) . . . yes
O3 CR1 N3 92.76(8) . . . yes
N1 CR1 N2 78.12(9) . . . yes
N1 CR1 N3 155.84(9) . . . yes
N2 CR1 N3 78.07(9) . . . yes
O4 CL1 O5 108.7(2) . . . yes
O4 CL1 O6 108.6(2) . . . yes
O4 CL1 O7 109.3(2) . . . yes
O5 CL1 O6 111.1(2) . . . yes
O5 CL1 O7 108.8(2) . . . yes
O6 CL1 O7 110.4(2) . . . yes
CR1 O2 C1 112.9(2) . . . yes
CR1 O3 C2 110.6(1) . . . yes
CR1 N1 C15 126.0(2) . . . yes
CR1 N1 C19 114.9(2) . . . yes
C15 N1 C19 119.1(2) . . . yes
CR1 N2 C20 119.0(2) . . . yes
CR1 N2 C24 118.6(2) . . . yes
C20 N2 C24 122.2(2) . . . yes
CR1 N3 C25 115.1(2) . . . yes
CR1 N3 C29 125.6(2) . . . yes
C25 N3 C29 119.3(2) . . . yes
O2 C1 C2 115.2(2) . . . yes
O2 C1 C6 125.3(2) . . . yes
C2 C1 C6 119.5(2) . . . yes
O3 C2 C1 115.9(2) . . . yes
O3 C2 C3 122.0(2) . . . yes
C1 C2 C3 122.1(2) . . . yes
C2 C3 C4 119.8(2) . . . yes
C3 C4 C5 117.5(2) . . . yes
C3 C4 C7 119.5(2) . . . yes
C5 C4 C7 123.1(2) . . . yes
C4 C5 C6 124.0(2) . . . yes
C1 C6 C5 117.1(2) . . . yes
C1 C6 C11 121.1(2) . . . yes
C5 C6 C11 121.7(2) . . . yes
C4 C7 C8 110.7(2) . . . yes
C4 C7 C9 107.9(2) . . . yes
C4 C7 C10 112.6(2) . . . yes
C8 C7 C9 109.1(3) . . . yes
C8 C7 C10 108.0(3) . . . yes
C9 C7 C10 108.5(3) . . . yes
C6 C11 C12 112.7(2) . . . yes
C6 C11 C13 109.4(2) . . . yes
C6 C11 C14 109.1(2) . . . yes
C12 C11 C13 108.5(3) . . . yes
C12 C11 C14 106.8(2) . . . yes
C13 C11 C14 110.3(3) . . . yes
N1 C15 C16 122.0(3) . . . yes
C15 C16 C17 119.5(3) . . . yes
C16 C17 C18 119.1(3) . . . yes
C17 C18 C19 119.0(3) . . . yes
N1 C19 C18 121.3(3) . . . yes
N1 C19 C20 114.9(2) . . . yes
C18 C19 C20 123.8(3) . . . yes
N2 C20 C19 112.8(2) . . . yes
N2 C20 C21 120.4(3) . . . yes
C19 C20 C21 126.8(3) . . . yes
C20 C21 C22 118.2(3) . . . yes
C21 C22 C23 121.0(3) . . . yes
C22 C23 C24 118.5(3) . . . yes
N2 C24 C23 119.7(3) . . . yes
N2 C24 C25 113.3(2) . . . yes
C23 C24 C25 127.0(2) . . . yes
N3 C25 C24 114.8(2) . . . yes
N3 C25 C26 121.4(3) . . . yes
C24 C25 C26 123.8(3) . . . yes
C25 C26 C27 119.0(3) . . . yes
C26 C27 C28 119.5(3) . . . yes
C27 C28 C29 118.7(3) . . . yes
N3 C29 C28 122.1(3) . . . yes
O8 C30 C31 115.4(2) . . . yes
O8 C30 C35 123.6(2) . . . yes
C31 C30 C35 121.0(2) . . . yes
O9 C31 C30 116.8(2) . . . yes
O9 C31 C32 122.2(2) . . . yes
C30 C31 C32 121.0(2) . . . yes
C31 C32 C33 116.5(2) . . . yes
C31 C32 C36 121.0(2) . . . yes
C33 C32 C36 122.5(2) . . . yes
C32 C33 C34 123.7(2) . . . yes
C33 C34 C35 118.2(2) . . . yes
C33 C34 C40 120.1(2) . . . yes
C35 C34 C40 121.6(2) . . . yes
C30 C35 C34 119.6(2) . . . yes
C32 C36 C37 109.2(2) . . . yes
C32 C36 C38 111.9(2) . . . yes
C32 C36 C39 110.5(2) . . . yes
C37 C36 C38 107.5(3) . . . yes
C37 C36 C39 109.9(3) . . . yes
C38 C36 C39 107.7(3) . . . yes
C34 C40 C41 110.5(3) . . . yes
C34 C40 C42 110.8(3) . . . yes
C34 C40 C43 112.7(3) . . . yes
C41 C40 C42 106.2(4) . . . yes
C41 C40 C43 110.0(4) . . . yes
C42 C40 C43 106.3(4) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CR1 O1 2.032(2) . . yes
CR1 O2 1.898(2) . . yes
CR1 O3 1.933(2) . . yes
CR1 N1 2.080(2) . . yes
CR1 N2 2.013(2) . . yes
CR1 N3 2.080(2) . . yes
CL1 O4 1.439(3) . . yes
CL1 O5 1.421(3) . . yes
CL1 O6 1.422(3) . . yes
CL1 O7 1.428(2) . . yes
O2 C1 1.361(3) . . yes
O3 C2 1.377(3) . . yes
O8 C30 1.379(3) . . yes
O9 C31 1.387(3) . . yes
O10 C44 1.425(6) . . yes
N1 C15 1.339(3) . . yes
N1 C19 1.359(4) . . yes
N2 C20 1.343(3) . . yes
N2 C24 1.350(3) . . yes
N3 C25 1.359(3) . . yes
N3 C29 1.334(4) . . yes
C1 C2 1.410(4) . . yes
C1 C6 1.397(4) . . yes
C2 C3 1.381(4) . . yes
C3 C4 1.403(4) . . yes
C4 C5 1.397(4) . . yes
C4 C7 1.533(4) . . yes
C5 C6 1.407(4) . . yes
C6 C11 1.533(4) . . yes
C7 C8 1.527(4) . . yes
C7 C9 1.534(4) . . yes
C7 C10 1.522(4) . . yes
C11 C12 1.539(4) . . yes
C11 C13 1.534(4) . . yes
C11 C14 1.544(4) . . yes
C15 C16 1.386(4) . . yes
C16 C17 1.376(5) . . yes
C17 C18 1.390(4) . . yes
C18 C19 1.390(4) . . yes
C19 C20 1.488(4) . . yes
C20 C21 1.392(4) . . yes
C21 C22 1.387(4) . . yes
C22 C23 1.386(4) . . yes
C23 C24 1.396(4) . . yes
C24 C25 1.475(4) . . yes
C25 C26 1.386(4) . . yes
C26 C27 1.388(4) . . yes
C27 C28 1.382(5) . . yes
C28 C29 1.393(4) . . yes
C30 C31 1.394(4) . . yes
C30 C35 1.393(4) . . yes
C31 C32 1.395(4) . . yes
C32 C33 1.399(4) . . yes
C32 C36 1.542(4) . . yes
C33 C34 1.397(4) . . yes
C34 C35 1.389(4) . . yes
C34 C40 1.531(4) . . yes
C36 C37 1.539(5) . . yes
C36 C38 1.533(4) . . yes
C36 C39 1.528(4) . . yes
C40 C41 1.510(5) . . yes
C40 C42 1.524(5) . . yes
C40 C43 1.512(5) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
CL1 O1 3.597(2) . . ?
O1 O10 2.589(4) . . ?
O1 O4 2.838(3) . . ?
O1 O6 3.168(4) . . ?
O1 C44 3.326(5) . . ?
O1 C18 3.468(4) . 4_455 ?
O2 O10 3.435(3) . . ?
O3 O8 2.624(3) . . ?
O3 C26 3.383(3) . 4_555 ?
O3 C30 3.462(3) . . ?
O3 C35 3.542(3) . . ?
O3 C23 3.562(4) . 4_555 ?
O4 C16 3.452(4) . 3_656 ?
O4 C15 3.505(4) . . ?
O4 C44 3.518(5) . . ?
O4 C21 3.584(4) . 2_546 ?
O5 C15 3.322(4) . 3_656 ?
O5 C16 3.374(4) . 3_656 ?
O5 C16 3.406(4) . . ?
O5 C13 3.570(4) . 3_656 ?
O6 N1 3.412(4) . . ?
O6 C19 3.460(4) . . ?
O6 C17 3.514(4) . 4_455 ?
O7 O10 2.772(4) . 3_556 ?
O7 C22 3.417(4) . 2_546 ?
O7 C21 3.425(4) . 2_546 ?
O7 C44 3.583(7) . 3_556 ?
O8 C25 2.999(3) . . ?
O8 C24 3.141(3) . . ?
O8 N3 3.225(3) . . ?
O8 C39 3.325(4) . 4_555 ?
O8 C27 3.410(4) . 4_555 ?
O8 C26 3.455(3) . 4_555 ?
O8 N2 3.472(3) . . ?
O8 C2 3.485(3) . . ?
O8 C26 3.517(3) . . ?
O9 C26 3.527(4) . . ?
O9 C8 3.570(4) . 4_455 ?
O10 C29 3.407(4) . . ?
N1 C23 3.590(4) . 4_555 ?
N3 C30 3.457(3) . . ?
N3 C35 3.592(3) . . ?
C2 C35 3.571(4) . . ?
C3 C23 3.597(4) . 4_555 ?
C9 C28 3.599(5) . 1_655 ?
C15 C23 3.520(4) . 4_555 ?
C15 C22 3.579(4) . 4_555 ?
C16 C22 3.401(4) . 4_555 ?
C18 C24 3.468(4) . 4_555 ?
C18 C44 3.567(6) . 2_556 ?
C20 C26 3.517(4) . 4_555 ?
C25 C30 3.361(4) . . ?
C26 C30 3.457(4) . . ?
C26 C31 3.464(4) . . ?
C27 C31 3.590(4) . . ?
C28 C35 3.544(4) . . ?
C29 C35 3.362(4) . . ?
C30 C39 3.307(4) . 4_555 ?
C31 C39 3.536(4) . 4_555 ?
