#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342283.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_4342283
loop_
_publ_author_name
'Xiong, Jiao'
'Zhang, Jinjin'
'Sun, Yangyang'
'Dai, Zhongran'
'Pan, Xiaobo'
'Wu, Jincai'
_publ_section_title
;
 Iso-Selective Ring-Opening Polymerization of rac-Lactide Catalyzed by
 Crown Ether Complexes of Sodium and Potassium Naphthalenolates.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1737
_journal_page_last               1743
_journal_paper_doi               10.1021/ic502685f
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C39 H41 K O8'
_chemical_formula_sum            'C39 H41 K O8'
_chemical_formula_weight         676.82
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-06-05
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.2945(3)
_cell_length_b                   14.4199(2)
_cell_length_c                   27.1372(4)
_cell_measurement_reflns_used    8852
_cell_measurement_temperature    149.8(4)
_cell_measurement_theta_max      70.3190
_cell_measurement_theta_min      4.1260
_cell_volume                     6767.61(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      149.8(4)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
  1 omega   43.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 25

  2 omega  -11.00   30.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 41

  3 omega  -18.00    8.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 26

  4 omega  -81.00  -47.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000    0.0000 34

  5 omega  -75.00  -37.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000   90.0000 38

  6 omega   37.00   88.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000   60.0000 51

  7 omega   33.00  118.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000  -90.0000 85

  8 omega   57.00   83.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -135.0000  104.0000 26

  9 omega  -15.00   79.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000  -60.0000 94

 10 omega   54.00   95.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000 -150.0000 41

 11 omega   74.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000    0.0000 40

 12 omega  153.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000 -180.0000 25

 13 omega   39.00   93.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000  -60.0000 54

 14 omega  107.00  142.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000 -150.0000 35

 15 omega   41.00   92.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000 -150.0000 51

 16 omega   50.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000  150.0000 33

 17 omega   41.00   67.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000    0.0000 26

 18 omega   49.00  139.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   12.0000 -150.0000 90
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0655880000
_diffrn_orient_matrix_UB_12      -0.0697334000
_diffrn_orient_matrix_UB_13      0.0103119000
_diffrn_orient_matrix_UB_21      0.0603118000
_diffrn_orient_matrix_UB_22      -0.0756672000
_diffrn_orient_matrix_UB_23      0.0112819000
_diffrn_orient_matrix_UB_31      -0.0000847000
_diffrn_orient_matrix_UB_32      0.0287672000
_diffrn_orient_matrix_UB_33      0.0546518000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17913
_diffrn_reflns_theta_full        70.68
_diffrn_reflns_theta_max         70.68
_diffrn_reflns_theta_min         4.14
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0445
_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)+(0.0728P)²+3.0117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                5856
_reflns_number_total             6415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502685f_si_002.cif
_cod_data_source_block           xiongjiao0604
_cod_depositor_comments
'Adding full bibliography for 4342282--4342283.cif.'
_cod_original_cell_volume        6767.62(19)
_cod_database_code               4342283
#BEGIN Tags that were not found in dictionaries:
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C35(H35A,
 H35B), C38(H38A,H38B), C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 '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_calc_flag
_atom_site_refinement_flags_posn
K1 K 0.05322(2) 0.19186(2) 0.368835(12) 0.02454(12) Uani 1 d .
O1 O 0.07123(7) 0.01203(9) 0.36480(5) 0.0322(3) Uani 1 d .
O2 O -0.25397(7) -0.03523(9) 0.37560(4) 0.0273(3) Uani 1 d .
O3 O -0.10325(7) 0.26478(9) 0.35197(5) 0.0338(3) Uani 1 d .
O4 O -0.03443(9) 0.27138(11) 0.44510(5) 0.0459(4) Uani 1 d .
O5 O 0.12093(10) 0.23685(13) 0.45696(5) 0.0525(4) Uani 1 d .
O6 O 0.21726(7) 0.17789(8) 0.38251(5) 0.0323(3) Uani 1 d .
O7 O 0.15037(8) 0.19761(8) 0.28535(5) 0.0333(3) Uani 1 d .
O8 O -0.01560(7) 0.17661(9) 0.28116(5) 0.0324(3) Uani 1 d .
C1 C 0.05225(9) -0.07385(12) 0.36970(6) 0.0236(3) Uani 1 d .
C2 C 0.11109(9) -0.14298(13) 0.37812(6) 0.0282(4) Uani 1 d .
H2 H 0.1625 -0.1243 0.3795 0.034 Uiso 1 calc R
C3 C 0.09411(10) -0.23468(13) 0.38422(6) 0.0282(4) Uani 1 d .
H3 H 0.1340 -0.2767 0.3895 0.034 Uiso 1 calc R
C4 C 0.01697(10) -0.26705(11) 0.38260(5) 0.0238(3) Uani 1 d .
C5 C -0.00132(11) -0.36179(12) 0.38840(6) 0.0295(4) Uani 1 d .
H5 H 0.0385 -0.4040 0.3936 0.035 Uiso 1 calc R
C6 C -0.07586(12) -0.39336(12) 0.38657(6) 0.0313(4) Uani 1 d .
H6 H -0.0865 -0.4562 0.3901 0.038 Uiso 1 calc R
C7 C -0.13611(11) -0.32924(12) 0.37934(6) 0.0286(4) Uani 1 d .
H7 H -0.1870 -0.3500 0.3783 0.034 Uiso 1 calc R
C8 C -0.12072(10) -0.23618(11) 0.37378(6) 0.0234(3) Uani 1 d .
H8 H -0.1617 -0.1952 0.3697 0.028 Uiso 1 calc R
C9 C -0.04370(9) -0.20089(11) 0.37408(5) 0.0201(3) Uani 1 d .
C10 C -0.02548(9) -0.10597(11) 0.36704(5) 0.0208(3) Uani 1 d .
C11 C -0.08621(9) -0.03029(11) 0.35858(6) 0.0215(3) Uani 1 d .
H11 H -0.0571 0.0244 0.3478 0.026 Uiso 1 calc R
C12 C -0.12521(10) -0.00197(11) 0.40659(6) 0.0236(3) Uani 1 d .
C13 C -0.08074(11) 0.02946(12) 0.44632(6) 0.0294(4) Uani 1 d .
H13 H -0.0272 0.0307 0.4435 0.035 Uiso 1 calc R
C14 C -0.11499(12) 0.05880(13) 0.48989(7) 0.0366(4) Uani 1 d .
H14 H -0.0847 0.0799 0.5159 0.044 Uiso 1 calc R
C15 C -0.19526(12) 0.05628(13) 0.49417(7) 0.0359(4) Uani 1 d .
H15 H -0.2187 0.0763 0.5231 0.043 Uiso 1 calc R
C16 C -0.24022(11) 0.02421(12) 0.45566(7) 0.0321(4) Uani 1 d .
H16 H -0.2937 0.0218 0.4587 0.039 Uiso 1 calc R
C17 C -0.20446(10) -0.00436(11) 0.41250(6) 0.0254(3) Uani 1 d .
C18 C -0.22345(9) -0.04832(10) 0.32892(6) 0.0221(3) Uani 1 d .
C19 C -0.28041(9) -0.06533(11) 0.29272(7) 0.0265(4) Uani 1 d .
H19 H -0.3324 -0.0668 0.3015 0.032 Uiso 1 calc R
C20 C -0.25922(10) -0.07963(11) 0.24503(7) 0.0278(4) Uani 1 d .
H20 H -0.2969 -0.0914 0.2214 0.033 Uiso 1 calc R
C21 C -0.18041(9) -0.07678(10) 0.23107(6) 0.0242(3) Uani 1 d .
C22 C -0.15705(11) -0.08939(12) 0.18155(6) 0.0291(4) Uani 1 d .
H22 H -0.1941 -0.1017 0.1576 0.035 Uiso 1 calc R
C23 C -0.08088(11) -0.08376(12) 0.16839(7) 0.0325(4) Uani 1 d .
H23 H -0.0664 -0.0918 0.1357 0.039 Uiso 1 calc R
C24 C -0.02463(11) -0.06575(13) 0.20443(7) 0.0325(4) Uani 1 d .
H24 H 0.0271 -0.0615 0.1953 0.039 Uiso 1 calc R
C25 C -0.04464(10) -0.05434(12) 0.25285(7) 0.0271(4) Uani 1 d .
H25 H -0.0063 -0.0431 0.2761 0.033 Uiso 1 calc R
C26 C -0.12318(9) -0.05946(10) 0.26809(6) 0.0217(3) Uani 1 d .
C27 C -0.14581(9) -0.04736(10) 0.31847(6) 0.0207(3) Uani 1 d .
C28 C -0.14724(11) 0.26278(14) 0.39605(9) 0.0418(5) Uani 1 d .
H28A H -0.1540 0.1993 0.4070 0.050 Uiso 1 calc R
H28B H -0.1979 0.2895 0.3903 0.050 Uiso 1 calc R
C29 C -0.10559(13) 0.31682(15) 0.43410(9) 0.0472(5) Uani 1 d .
H29A H -0.0955 0.3790 0.4221 0.057 Uiso 1 calc R
H29B H -0.1369 0.3214 0.4636 0.057 Uiso 1 calc R
C30 C 0.00775(19) 0.3164(2) 0.48214(9) 0.0744(9) Uani 1 d .
H30A H -0.0253 0.3277 0.5104 0.089 Uiso 1 calc R
H30B H 0.0263 0.3757 0.4701 0.089 Uiso 1 calc R
C31 C 0.07437(18) 0.2578(3) 0.49715(9) 0.0727(9) Uani 1 d .
H31A H 0.1047 0.2904 0.5218 0.087 Uiso 1 calc R
H31B H 0.0555 0.2008 0.5118 0.087 Uiso 1 calc R
C32 C 0.19298(15) 0.19586(18) 0.46830(9) 0.0515(6) Uani 1 d .
H32A H 0.1891(15) 0.163(2) 0.5012(10) 0.059(7) Uiso 1 d .
H32B H 0.2291(16) 0.247(2) 0.4695(10) 0.066(8) Uiso 1 d .
C33 C 0.21498(12) 0.12952(14) 0.42827(8) 0.0393(5) Uani 1 d .
H33A H 0.1760(12) 0.0771(15) 0.4268(8) 0.033(5) Uiso 1 d .
H33B H 0.2669(14) 0.1010(17) 0.4347(8) 0.047(6) Uiso 1 d .
C34 C 0.23666(10) 0.11810(12) 0.34248(8) 0.0350(4) Uani 1 d .
H34A H 0.2021(12) 0.0642(15) 0.3424(8) 0.031(5) Uiso 1 d .
H34B H 0.2922(13) 0.0950(16) 0.3458(8) 0.041(6) Uiso 1 d .
C35 C 0.22825(11) 0.17223(13) 0.29552(8) 0.0388(5) Uani 1 d .
H35A H 0.2595 0.2280 0.2977 0.047 Uiso 1 calc R
H35B H 0.2479 0.1353 0.2684 0.047 Uiso 1 calc R
C36 C 0.11075(12) 0.13302(13) 0.25479(7) 0.0349(4) Uani 1 d .
H36A H 0.1001(12) 0.0743(16) 0.2717(8) 0.037(6) Uiso 1 d .
H36B H 0.1404(14) 0.1187(17) 0.2262(9) 0.047(6) Uiso 1 d .
C37 C 0.03482(14) 0.17421(15) 0.23972(7) 0.0398(5) Uani 1 d .
H37A H 0.0101(12) 0.1412(15) 0.2133(8) 0.034(5) Uiso 1 d .
H37B H 0.0429(13) 0.2371(18) 0.2293(8) 0.042(6) Uiso 1 d .
C38 C -0.08813(12) 0.21641(14) 0.26924(8) 0.0401(5) Uani 1 d .
H38A H -0.1119 0.1824 0.2424 0.048 Uiso 1 calc R
H38B H -0.0812 0.2802 0.2589 0.048 Uiso 1 calc R
C39 C -0.13866(11) 0.21280(13) 0.31353(9) 0.0404(5) Uani 1 d .
H39A H -0.1890 0.2387 0.3059 0.049 Uiso 1 calc R
H39B H -0.1457 0.1490 0.3239 0.049 Uiso 1 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 0.0181 0.0091 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 K1 O3 117.27(4) . .
O1 K1 O4 120.00(5) . .
O1 K1 O5 102.74(5) . .
O1 K1 O6 79.51(4) . .
O1 K1 O7 85.67(4) . .
O1 K1 O8 86.22(4) . .
O1 K1 C23 155.31(4) . 4
O1 K1 C33 69.80(5) . .
O1 K1 C34 64.68(4) . .
O1 K1 C36 71.07(4) . .
O1 K1 C37 84.12(4) . .
O3 K1 C23 75.20(4) . 4
O3 K1 C33 159.94(5) . .
O3 K1 C34 158.81(5) . .
O3 K1 C36 102.68(5) . .
O3 K1 C37 77.76(5) . .
O4 K1 O3 58.13(4) . .
O4 K1 O6 117.83(4) . .
O4 K1 O7 154.23(4) . .
O4 K1 C23 84.66(5) . 4
O4 K1 C33 101.84(5) . .
O4 K1 C34 141.35(5) . .
O4 K1 C36 160.26(5) . .
O4 K1 C37 135.43(5) . .
O5 K1 O3 116.40(4) . .
O5 K1 O4 59.41(5) . .
O5 K1 O6 58.74(4) . .
O5 K1 O7 116.06(5) . .
O5 K1 C23 88.51(5) . 4
O5 K1 C33 44.52(5) . .
O5 K1 C34 81.94(5) . .
O5 K1 C36 137.48(5) . .
O5 K1 C37 157.27(6) . .
O6 K1 O3 162.94(4) . .
O6 K1 C23 88.07(4) . 4
O6 K1 C33 24.96(5) . .
O6 K1 C34 24.23(4) . .
O6 K1 C36 78.96(5) . .
O6 K1 C37 102.28(5) . .
O7 K1 O3 114.37(4) . .
O7 K1 O6 61.12(4) . .
O7 K1 C23 69.64(4) . 4
O7 K1 C33 84.11(5) . .
O7 K1 C34 44.71(5) . .
O7 K1 C36 24.70(4) . .
O7 K1 C37 42.12(5) . .
O8 K1 O3 58.68(4) . .
O8 K1 O4 116.72(4) . .
O8 K1 O5 171.02(5) . .
O8 K1 O6 123.40(4) . .
O8 K1 O7 63.40(4) . .
O8 K1 C23 82.94(4) . 4
O8 K1 C33 141.16(5) . .
O8 K1 C34 101.62(5) . .
O8 K1 C36 44.78(5) . .
O8 K1 C37 21.33(5) . .
C23 K1 C37 77.74(5) 4 .
C33 K1 C23 106.19(5) . 4
C33 K1 C34 40.83(5) . .
C33 K1 C36 97.37(5) . .
C33 K1 C37 122.27(6) . .
C34 K1 C23 95.89(5) . 4
C34 K1 C37 81.58(5) . .
C36 K1 C23 85.73(5) . 4
C36 K1 C34 56.93(5) . .
C36 K1 C37 24.97(5) . .
C1 O1 K1 156.79(11) . .
C18 O2 C17 117.87(13) . .
C28 O3 K1 110.81(11) . .
C28 O3 C39 112.13(15) . .
C39 O3 K1 108.79(10) . .
C29 O4 K1 119.93(12) . .
C30 O4 K1 115.88(15) . .
C30 O4 C29 112.76(18) . .
C31 O5 K1 119.28(15) . .
C31 O5 C32 115.55(18) . .
C32 O5 K1 117.89(13) . .
C33 O6 K1 96.88(10) . .
C33 O6 C34 111.97(14) . .
C34 O6 K1 100.16(9) . .
C35 O7 K1 113.59(11) . .
C35 O7 C36 113.62(14) . .
C36 O7 K1 99.33(10) . .
C37 O8 K1 115.66(11) . .
C38 O8 K1 124.38(11) . .
C38 O8 C37 111.84(15) . .
O1 C1 C2 120.06(15) . .
O1 C1 C10 123.25(15) . .
C10 C1 C2 116.69(15) . .
C3 C2 C1 122.48(16) . .
C2 C3 C4 121.28(15) . .
C3 C4 C9 118.34(15) . .
C5 C4 C3 121.84(16) . .
C5 C4 C9 119.81(16) . .
C6 C5 C4 121.96(16) . .
C5 C6 C7 118.97(16) . .
C8 C7 C6 120.85(17) . .
C7 C8 C9 121.88(16) . .
C8 C9 C4 116.49(14) . .
C10 C9 C4 120.03(15) . .
C10 C9 C8 123.48(14) . .
C1 C10 C11 115.04(14) . .
C9 C10 C1 121.15(15) . .
C9 C10 C11 123.75(14) . .
C12 C11 C10 111.50(13) . .
C27 C11 C10 117.21(13) . .
C27 C11 C12 110.85(13) . .
C13 C12 C11 120.16(15) . .
C17 C12 C11 122.17(15) . .
C17 C12 C13 117.66(16) . .
C14 C13 C12 121.35(17) . .
C13 C14 C15 119.21(18) . .
C16 C15 C14 120.40(17) . .
C15 C16 C17 119.15(17) . .
C12 C17 O2 122.39(15) . .
C12 C17 C16 122.22(16) . .
C16 C17 O2 115.38(15) . .
O2 C18 C19 113.19(14) . .
C27 C18 O2 124.08(15) . .
C27 C18 C19 122.71(16) . .
C20 C19 C18 119.98(15) . .
C19 C20 C21 120.64(15) . .
C20 C21 C26 118.87(15) . .
C22 C21 C20 121.70(15) . .
C22 C21 C26 119.43(15) . .
C23 C22 C21 121.03(16) . .
C22 C23 K1 98.95(11) . 4_545
C22 C23 C24 119.78(17) . .
C24 C23 K1 106.48(12) . 4_545
C25 C24 C23 121.07(17) . .
C24 C25 C26 120.96(16) . .
C21 C26 C27 120.12(14) . .
C25 C26 C21 117.72(15) . .
C25 C26 C27 122.16(15) . .
C18 C27 C11 121.17(15) . .
C18 C27 C26 117.59(14) . .
C26 C27 C11 121.20(13) . .
O3 C28 C29 108.46(16) . .
O4 C29 C28 108.91(17) . .
O4 C30 C31 109.7(2) . .
O5 C31 C30 111.0(2) . .
O5 C32 C33 109.49(17) . .
O6 C33 K1 58.16(8) . .
O6 C33 C32 109.07(17) . .
C32 C33 K1 88.03(12) . .
O6 C34 K1 55.60(8) . .
O6 C34 C35 108.01(15) . .
C35 C34 K1 85.75(10) . .
O7 C35 C34 112.96(14) . .
O7 C36 K1 55.97(8) . .
O7 C36 C37 108.76(15) . .
C37 C36 K1 83.78(10) . .
O8 C37 K1 43.01(8) . .
O8 C37 C36 109.34(15) . .
C36 C37 K1 71.25(10) . .
O8 C38 C39 108.77(15) . .
O3 C39 C38 108.73(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O1 2.6141(14) .
K1 O3 2.9390(13) .
K1 O4 2.8100(14) .
K1 O5 2.7406(14) .
K1 O6 2.8683(13) .
K1 O7 2.8219(13) .
K1 O8 2.6695(12) .
K1 C23 3.4231(19) 4
K1 C33 3.3521(19) .
K1 C34 3.4216(18) .
K1 C36 3.3599(18) .
K1 C37 3.5274(19) .
O1 C1 1.288(2) .
O2 C17 1.391(2) .
O2 C18 1.3853(19) .
O3 C28 1.418(2) .
O3 C39 1.423(2) .
O4 C29 1.426(3) .
O4 C30 1.401(3) .
O5 C31 1.389(3) .
O5 C32 1.413(3) .
O6 C33 1.425(2) .
O6 C34 1.427(2) .
O7 C35 1.423(2) .
O7 C36 1.423(2) .
O8 C37 1.423(3) .
O8 C38 1.417(2) .
C1 C2 1.443(2) .
C1 C10 1.424(2) .
C2 C3 1.364(3) .
C3 C4 1.414(3) .
C4 C5 1.411(2) .
C4 C9 1.437(2) .
C5 C6 1.368(3) .
C6 C7 1.407(3) .
C7 C8 1.376(2) .
C8 C9 1.426(2) .
C9 C10 1.417(2) .
C10 C11 1.532(2) .
C11 C12 1.523(2) .
C11 C27 1.519(2) .
C12 C13 1.400(2) .
C12 C17 1.380(2) .
C13 C14 1.388(3) .
C14 C15 1.394(3) .
C15 C16 1.382(3) .
C16 C17 1.387(2) .
C18 C19 1.413(2) .
C18 C27 1.372(2) .
C19 C20 1.361(3) .
C20 C21 1.415(2) .
C21 C22 1.415(2) .
C21 C26 1.432(2) .
C22 C23 1.367(3) .
C23 K1 3.4231(18) 4_545
C23 C24 1.404(3) .
C24 C25 1.369(3) .
C25 C26 1.422(2) .
C26 C27 1.433(2) .
C28 C29 1.481(3) .
C30 C31 1.485(4) .
C32 C33 1.497(3) .
C34 C35 1.502(3) .
C36 C37 1.498(3) .
C38 C39 1.487(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
K1 O1 C1 C2 -152.5(2) . .
K1 O1 C1 C10 27.8(4) . .
K1 O3 C28 C29 57.17(16) . .
K1 O3 C39 C38 -55.63(16) . .
K1 O4 C29 C28 40.0(2) . .
K1 O4 C30 C31 -45.3(3) . .
K1 O5 C31 C30 -41.3(4) . .
K1 O5 C32 C33 -3.1(3) . .
K1 O6 C33 C32 -75.08(16) . .
K1 O6 C34 C35 71.52(13) . .
K1 O7 C35 C34 19.54(18) . .
K1 O7 C36 C37 68.44(14) . .
K1 O8 C37 C36 28.89(19) . .
K1 O8 C38 C39 -35.4(2) . .
K1 C23 C24 C25 -110.37(16) 4_545 .
K1 C34 C35 O7 -14.68(14) . .
K1 C36 C37 O8 -20.37(14) . .
O1 K1 O3 C28 84.22(12) . .
O1 K1 O3 C39 -39.50(12) . .
O1 K1 O4 C29 -113.60(14) . .
O1 K1 O4 C30 105.56(18) . .
O1 K1 O5 C31 -104.3(2) . .
O1 K1 O5 C32 44.58(18) . .
O1 K1 O6 C33 -64.26(11) . .
O1 K1 O6 C34 49.60(10) . .
O1 K1 O7 C35 -68.86(11) . .
O1 K1 O7 C36 52.12(10) . .
O1 K1 O8 C37 -83.51(12) . .
O1 K1 O8 C38 130.52(14) . .
O1 K1 C33 O6 109.31(11) . .
O1 K1 C33 C32 -136.73(15) . .
O1 K1 C34 O6 -124.06(11) . .
O1 K1 C34 C35 120.68(11) . .
O1 K1 C36 O7 -123.69(11) . .
O1 K1 C36 C37 118.67(12) . .
O1 K1 C37 O8 94.68(12) . .
O1 K1 C37 C36 -56.55(11) . .
O1 C1 C2 C3 179.11(16) . .
O1 C1 C10 C9 -178.16(15) . .
O1 C1 C10 C11 -0.9(2) . .
O2 C18 C19 C20 -179.95(14) . .
O2 C18 C27 C11 -0.7(2) . .
O2 C18 C27 C26 -178.33(13) . .
O3 K1 O1 C1 -32.4(3) . .
O3 K1 O4 C29 -8.29(14) . .
O3 K1 O4 C30 -149.14(19) . .
O3 K1 O5 C31 25.2(2) . .
O3 K1 O5 C32 174.11(16) . .
O3 K1 O6 C33 125.92(15) . .
O3 K1 O6 C34 -120.22(15) . .
O3 K1 O7 C35 173.10(10) . .
O3 K1 O7 C36 -65.92(11) . .
O3 K1 O8 C37 151.21(13) . .
O3 K1 O8 C38 5.24(13) . .
O3 K1 C33 O6 -136.15(12) . .
O3 K1 C33 C32 -22.2(2) . .
O3 K1 C34 O6 135.46(12) . .
O3 K1 C34 C35 20.21(18) . .
O3 K1 C36 O7 121.53(10) . .
O3 K1 C36 C37 3.88(12) . .
O3 K1 C37 O8 -24.90(11) . .
O3 K1 C37 C36 -176.12(12) . .
O3 C28 C29 O4 -65.0(2) . .
O4 K1 O1 C1 34.7(3) . .
O4 K1 O3 C28 -25.77(12) . .
O4 K1 O3 C39 -149.49(13) . .
O4 K1 O5 C31 13.2(2) . .
O4 K1 O5 C32 162.08(19) . .
O4 K1 O6 C33 54.25(11) . .
O4 K1 O6 C34 168.11(10) . .
O4 K1 O7 C35 106.36(14) . .
O4 K1 O7 C36 -132.66(12) . .
O4 K1 O8 C37 154.64(12) . .
O4 K1 O8 C38 8.67(15) . .
O4 K1 C33 O6 -132.84(10) . .
O4 K1 C33 C32 -18.88(15) . .
O4 K1 C34 O6 -16.96(14) . .
O4 K1 C34 C35 -132.22(11) . .
O4 K1 C36 O7 108.77(17) . .
O4 K1 C36 C37 -8.9(2) . .
O4 K1 C37 O8 -33.03(15) . .
O4 K1 C37 C36 175.74(10) . .
O4 C30 C31 O5 56.6(4) . .
O5 K1 O1 C1 96.6(3) . .
O5 K1 O3 C28 -37.97(13) . .
O5 K1 O3 C39 -161.69(12) . .
O5 K1 O4 C29 159.01(16) . .
O5 K1 O4 C30 18.17(18) . .
O5 K1 O6 C33 47.75(11) . .
O5 K1 O6 C34 161.61(12) . .
O5 K1 O7 C35 33.22(12) . .
O5 K1 O7 C36 154.19(10) . .
O5 K1 O8 C37 92.3(3) . .
O5 K1 O8 C38 -53.7(4) . .
O5 K1 C33 O6 -115.52(13) . .
O5 K1 C33 C32 -1.56(13) . .
O5 K1 C34 O6 -15.80(10) . .
O5 K1 C34 C35 -131.06(11) . .
O5 K1 C36 O7 -35.35(14) . .
O5 K1 C36 C37 -153.00(11) . .
O5 K1 C37 O8 -156.18(13) . .
O5 K1 C37 C36 52.59(18) . .
O5 C32 C33 K1 2.24(19) . .
O5 C32 C33 O6 57.5(3) . .
O6 K1 O1 C1 150.9(3) . .
O6 K1 O3 C28 -107.05(17) . .
O6 K1 O3 C39 129.24(15) . .
O6 K1 O4 C29 152.56(14) . .
O6 K1 O4 C30 11.72(19) . .
O6 K1 O5 C31 -173.5(2) . .
O6 K1 O5 C32 -24.59(16) . .
O6 K1 O7 C35 11.54(10) . .
O6 K1 O7 C36 132.52(11) . .
O6 K1 O8 C37 -8.71(13) . .
O6 K1 O8 C38 -154.68(13) . .
O6 K1 C33 C32 113.97(18) . .
O6 K1 C34 C35 -115.25(15) . .
O6 K1 C36 O7 -41.11(10) . .
O6 K1 C36 C37 -158.76(12) . .
O6 K1 C37 O8 172.57(11) . .
O6 K1 C37 C36 21.34(12) . .
O6 C34 C35 O7 -66.38(19) . .
O7 K1 O1 C1 -147.7(3) . .
O7 K1 O3 C28 -177.72(11) . .
O7 K1 O3 C39 58.57(12) . .
O7 K1 O4 C29 71.92(19) . .
O7 K1 O4 C30 -68.9(2) . .
O7 K1 O5 C31 164.3(2) . .
O7 K1 O5 C32 -46.82(18) . .
O7 K1 O6 C33 -155.09(11) . .
O7 K1 O6 C34 -41.23(10) . .
O7 K1 O8 C37 3.54(11) . .
O7 K1 O8 C38 -142.43(15) . .
O7 K1 C33 O6 21.76(10) . .
O7 K1 C33 C32 135.73(14) . .
O7 K1 C34 O6 124.88(12) . .
O7 K1 C34 C35 9.63(9) . .
O7 K1 C36 C37 -117.64(16) . .
O7 K1 C37 O8 -175.28(15) . .
O7 K1 C37 C36 33.50(10) . .
O7 C36 C37 K1 -50.84(11) . .
O7 C36 C37 O8 -71.2(2) . .
O8 K1 O1 C1 -84.1(3) . .
O8 K1 O3 C28 150.61(13) . .
O8 K1 O3 C39 26.90(11) . .
O8 K1 O4 C29 -11.74(16) . .
O8 K1 O4 C30 -152.59(17) . .
O8 K1 O5 C31 80.0(4) . .
O8 K1 O5 C32 -131.1(3) . .
O8 K1 O6 C33 -142.58(10) . .
O8 K1 O6 C34 -28.72(11) . .
O8 K1 O7 C35 -156.79(12) . .
O8 K1 O7 C36 -35.81(10) . .
O8 K1 C33 O6 53.99(13) . .
O8 K1 C33 C32 167.95(13) . .
O8 K1 C34 O6 155.83(10) . .
O8 K1 C34 C35 40.57(11) . .
O8 K1 C36 O7 132.03(12) . .
O8 K1 C36 C37 14.39(10) . .
O8 K1 C37 C36 -151.22(19) . .
O8 C38 C39 O3 60.74(19) . .
C1 C2 C3 C4 0.0(3) . .
C1 C10 C11 C12 -99.04(16) . .
C1 C10 C11 C27 131.72(14) . .
C2 C1 C10 C9 2.1(2) . .
C2 C1 C10 C11 179.41(14) . .
C2 C3 C4 C5 179.42(15) . .
C2 C3 C4 C9 0.3(2) . .
C3 C4 C5 C6 -179.62(16) . .
C3 C4 C9 C8 -178.71(14) . .
C3 C4 C9 C10 0.7(2) . .
C4 C5 C6 C7 -0.9(3) . .
C4 C9 C10 C1 -1.9(2) . .
C4 C9 C10 C11 -178.97(14) . .
C5 C4 C9 C8 2.2(2) . .
C5 C4 C9 C10 -178.47(14) . .
C5 C6 C7 C8 0.5(3) . .
C6 C7 C8 C9 1.3(3) . .
C7 C8 C9 C4 -2.6(2) . .
C7 C8 C9 C10 178.11(15) . .
C8 C9 C10 C1 177.40(14) . .
C8 C9 C10 C11 0.3(2) . .
C9 C4 C5 C6 -0.5(2) . .
C9 C10 C11 C12 78.18(18) . .
C9 C10 C11 C27 -51.1(2) . .
C10 C1 C2 C3 -1.1(2) . .
C10 C11 C12 C13 56.36(19) . .
C10 C11 C12 C17 -124.89(16) . .
C10 C11 C27 C18 121.36(16) . .
C10 C11 C27 C26 -61.08(19) . .
C11 C12 C13 C14 177.70(15) . .
C11 C12 C17 O2 1.9(2) . .
C11 C12 C17 C16 -177.90(15) . .
C12 C11 C27 C18 -8.2(2) . .
C12 C11 C27 C26 169.38(13) . .
C12 C13 C14 C15 0.4(3) . .
C13 C12 C17 O2 -179.34(14) . .
C13 C12 C17 C16 0.9(2) . .
C13 C14 C15 C16 0.6(3) . .
C14 C15 C16 C17 -0.8(3) . .
C15 C16 C17 O2 -179.75(15) . .
C15 C16 C17 C12 0.0(3) . .
C17 O2 C18 C19 -170.55(13) . .
C17 O2 C18 C27 11.0(2) . .
C17 C12 C13 C14 -1.1(2) . .
C18 O2 C17 C12 -11.5(2) . .
C18 O2 C17 C16 168.33(14) . .
C18 C19 C20 C21 -0.6(2) . .
C19 C18 C27 C11 -179.03(14) . .
C19 C18 C27 C26 3.3(2) . .
C19 C20 C21 C22 -178.58(15) . .
C19 C20 C21 C26 0.6(2) . .
C20 C21 C22 C23 178.07(16) . .
C20 C21 C26 C25 -178.25(14) . .
C20 C21 C26 C27 1.4(2) . .
C21 C22 C23 K1 115.27(15) . 4_545
C21 C22 C23 C24 0.4(3) . .
C21 C26 C27 C11 179.11(13) . .
C21 C26 C27 C18 -3.2(2) . .
C22 C21 C26 C25 0.9(2) . .
C22 C21 C26 C27 -179.45(14) . .
C22 C23 C24 C25 0.5(3) . .
C23 K1 O1 C1 -148.1(3) 4 .
C23 K1 O3 C28 -118.70(12) 4 .
C23 K1 O3 C39 117.59(12) 4 .
C23 K1 O4 C29 67.59(15) 4 .
C23 K1 O4 C30 -73.26(18) 4 .
C23 K1 O5 C31 97.9(2) 4 .
C23 K1 O5 C32 -113.24(17) 4 .
C23 K1 O6 C33 137.18(11) 4 .
C23 K1 O6 C34 -108.96(10) 4 .
C23 K1 O7 C35 110.96(11) 4 .
C23 K1 O7 C36 -128.06(11) 4 .
C23 K1 O8 C37 74.27(12) 4 .
C23 K1 O8 C38 -71.70(14) 4 .
C23 K1 C33 O6 -45.02(11) 4 .
C23 K1 C33 C32 68.94(14) 4 .
C23 K1 C34 O6 71.85(10) 4 .
C23 K1 C34 C35 -43.41(11) 4 .
C23 K1 C36 O7 47.75(10) 4 .
C23 K1 C36 C37 -69.89(12) 4 .
C23 K1 C37 O8 -102.17(12) 4 .
C23 K1 C37 C36 106.61(12) 4 .
C23 C24 C25 C26 -0.6(3) . .
C24 C25 C26 C21 -0.1(2) . .
C24 C25 C26 C27 -179.70(15) . .
C25 C26 C27 C11 -1.3(2) . .
C25 C26 C27 C18 176.35(15) . .
C26 C21 C22 C23 -1.1(2) . .
C27 C11 C12 C13 -171.12(14) . .
C27 C11 C12 C17 7.6(2) . .
C27 C18 C19 C20 -1.4(2) . .
C28 O3 C39 C38 -178.56(14) . .
C29 O4 C30 C31 171.1(2) . .
C30 O4 C29 C28 -178.0(2) . .
C31 O5 C32 C33 146.9(3) . .
C32 O5 C31 C30 169.1(3) . .
C33 K1 O1 C1 127.0(3) . .
C33 K1 O3 C28 -22.0(2) . .
C33 K1 O3 C39 -145.68(15) . .
C33 K1 O4 C29 173.04(15) . .
C33 K1 O4 C30 32.20(19) . .
C33 K1 O5 C31 -147.0(2) . .
C33 K1 O5 C32 1.86(16) . .
C33 K1 O6 C34 113.86(15) . .
C33 K1 O7 C35 1.25(11) . .
C33 K1 O7 C36 122.23(11) . .
C33 K1 O8 C37 -32.84(15) . .
C33 K1 O8 C38 -178.82(13) . .
C33 K1 C34 O6 -36.18(10) . .
C33 K1 C34 C35 -151.43(14) . .
C33 K1 C36 O7 -58.05(11) . .
C33 K1 C36 C37 -175.69(12) . .
C33 K1 C37 O8 156.28(11) . .
C33 K1 C37 C36 5.06(13) . .
C33 O6 C34 K1 101.75(13) . .
C33 O6 C34 C35 173.27(15) . .
C34 K1 O1 C1 171.1(3) . .
C34 K1 O3 C28 174.13(13) . .
C34 K1 O3 C39 50.42(17) . .
C34 K1 O4 C29 160.34(13) . .
C34 K1 O4 C30 19.5(2) . .
C34 K1 O5 C31 -166.0(2) . .
C34 K1 O5 C32 -17.08(17) . .
C34 K1 O6 C33 -113.86(15) . .
C34 K1 O7 C35 -11.08(10) . .
C34 K1 O7 C36 109.90(12) . .
C34 K1 O8 C37 -20.32(13) . .
C34 K1 O8 C38 -166.30(14) . .
C34 K1 C33 O6 35.04(9) . .
C34 K1 C33 C32 149.00(17) . .
C34 K1 C36 O7 -52.12(10) . .
C34 K1 C36 C37 -169.76(13) . .
C34 K1 C37 O8 159.88(12) . .
C34 K1 C37 C36 8.66(11) . .
C34 O6 C33 K1 -103.91(12) . .
C34 O6 C33 C32 -178.98(16) . .
C35 O7 C36 K1 120.96(14) . .
C35 O7 C36 C37 -170.59(15) . .
C36 K1 O1 C1 -127.3(3) . .
C36 K1 O3 C28 159.26(12) . .
C36 K1 O3 C39 35.55(12) . .
C36 K1 O4 C29 6.4(2) . .
C36 K1 O4 C30 -134.4(2) . .
C36 K1 O5 C31 179.9(2) . .
C36 K1 O5 C32 -31.2(2) . .
C36 K1 O6 C33 -136.80(11) . .
C36 K1 O6 C34 -22.94(10) . .
C36 K1 O7 C35 -120.98(16) . .
C36 K1 O8 C37 -16.77(11) . .
C36 K1 O8 C38 -162.74(16) . .
C36 K1 C33 O6 42.65(11) . .
C36 K1 C33 C32 156.61(14) . .
C36 K1 C34 O6 152.84(12) . .
C36 K1 C34 C35 37.59(10) . .
C36 K1 C37 O8 151.22(19) . .
C36 O7 C35 C34 -93.04(19) . .
C37 K1 O1 C1 -105.4(3) . .
C37 K1 O3 C28 160.94(12) . .
C37 K1 O3 C39 37.23(12) . .
C37 K1 O4 C29 1.08(18) . .
C37 K1 O4 C30 -139.76(18) . .
C37 K1 O5 C31 150.2(2) . .
C37 K1 O5 C32 -61.0(2) . .
C37 K1 O6 C33 -145.81(11) . .
C37 K1 O6 C34 -31.95(11) . .
C37 K1 O7 C35 -154.87(13) . .
C37 K1 O7 C36 -33.89(10) . .
C37 K1 O8 C38 -146.0(2) . .
C37 K1 C33 O6 40.50(12) . .
C37 K1 C33 C32 154.46(13) . .
C37 K1 C34 O6 148.49(11) . .
C37 K1 C34 C35 33.24(11) . .
C37 K1 C36 O7 117.64(16) . .
C37 O8 C38 C39 177.55(16) . .
C38 O8 C37 K1 150.16(17) . .
C38 O8 C37 C36 179.05(15) . .
C39 O3 C28 C29 178.94(15) . .
