#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/45/7214559.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_7214559
loop_
_publ_author_name
'Chutia, Romen'
'Dey, Sandeep Kumar'
'Das, Gopal'
_publ_section_title
;
 A supramolecular dual-host based ion-pair induced formation of 1D
 coordination polymer
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9641
_journal_paper_doi               10.1039/c3ce41054d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
'2(C39 H54 K N10 O15), C78 H107.20 K2 N20 O30, 2(C O3)'
_chemical_formula_sum            'C158 H215.2 K4 N40 O66'
_chemical_formula_weight         3887.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.715(2)
_cell_angle_beta                 94.667(2)
_cell_angle_gamma                108.814(2)
_cell_formula_units_Z            1
_cell_length_a                   15.5320(5)
_cell_length_b                   18.0531(6)
_cell_length_c                   18.7587(6)
_cell_measurement_temperature    298(2)
_cell_volume                     4904.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61643
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2047.2
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.272
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1203
_refine_ls_number_reflns         22330
_refine_ls_number_restraints     1641
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1780
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2153
_refine_ls_wR_factor_ref         0.2884
_reflns_number_gt                21592
_reflns_number_total             24430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41054d.txt
_cod_data_source_block           p-urea_crown_K2CO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C158 H215.20 K4 N40 O66'
_cod_database_code               7214559
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.78035(8) 0.82593(7) 0.35367(6) 0.0706(4) Uani 1 1 d U . .
K2 K 0.22545(8) 0.62157(7) 0.98316(7) 0.0731(4) Uani 1 1 d U . .
N1 N 0.7106(3) 0.6024(2) 0.6123(2) 0.0630(10) Uani 1 1 d U . .
C13 C 0.7236(4) 0.8275(4) 0.5522(3) 0.0713(14) Uani 1 1 d U . .
C12 C 0.6939(5) 0.6845(4) 0.5192(3) 0.0885(17) Uani 1 1 d U . .
H12A H 0.7162 0.7005 0.4746 0.106 Uiso 1 1 calc R . .
H12B H 0.6296 0.6523 0.5079 0.106 Uiso 1 1 calc R . .
C11 C 0.7463(4) 0.6364(4) 0.5488(3) 0.0789(15) Uani 1 1 d U . .
H11A H 0.7442 0.5938 0.5113 0.095 Uiso 1 1 calc R . .
H11B H 0.8100 0.6695 0.5621 0.095 Uiso 1 1 calc R . .
C14 C 0.7473(4) 0.9652(4) 0.6104(3) 0.0731(14) Uani 1 1 d U . .
C19 C 0.7253(5) 0.9943(4) 0.5477(4) 0.0899(18) Uani 1 1 d U . .
H19 H 0.6988 0.9607 0.5045 0.108 Uiso 1 1 calc R . .
C16 C 0.8026(7) 1.0966(5) 0.6773(5) 0.119(3) Uani 1 1 d U . .
H16 H 0.8290 1.1311 0.7201 0.143 Uiso 1 1 calc R . .
C17 C 0.7820(7) 1.1238(5) 0.6160(6) 0.121(3) Uani 1 1 d U . .
C18 C 0.7446(6) 1.0753(5) 0.5532(5) 0.116(3) Uani 1 1 d U . .
H18 H 0.7315 1.0966 0.5126 0.139 Uiso 1 1 calc R . .
C15 C 0.7831(5) 1.0162(4) 0.6740(4) 0.097(2) Uani 1 1 d U . .
H15 H 0.7944 0.9959 0.7158 0.116 Uiso 1 1 calc R . .
N5 N 0.7026(4) 0.7548(3) 0.5702(2) 0.0845(14) Uani 1 1 d U . .
H5N H 0.6938 0.7491 0.6142 0.101 Uiso 1 1 calc R . .
N6 N 0.7319(3) 0.8837(3) 0.6103(2) 0.0736(12) Uani 1 1 d U . .
H6N H 0.7272 0.8676 0.6516 0.088 Uiso 1 1 calc R . .
N7 N 0.8082(8) 1.2101(6) 0.6158(8) 0.165(4) Uani 1 1 d U . .
O7 O 0.7371(3) 0.8428(3) 0.49112(19) 0.0928(12) Uani 1 1 d U . .
O9 O 0.8440(9) 1.2533(5) 0.6720(7) 0.230(5) Uani 1 1 d U . .
O8 O 0.7961(7) 1.2332(5) 0.5579(7) 0.204(4) Uani 1 1 d U . .
C5 C 0.8232(3) 0.7601(3) 0.9480(2) 0.0560(11) Uani 1 1 d U . .
C4 C 0.8474(3) 0.7021(3) 0.8287(2) 0.0568(11) Uani 1 1 d U . .
C6 C 0.9143(3) 0.7953(3) 0.9785(3) 0.0626(12) Uani 1 1 d U . .
H6A H 0.9609 0.8014 0.9491 0.075 Uiso 1 1 calc R . .
C7 C 0.9359(4) 0.8211(3) 1.0516(3) 0.0751(15) Uani 1 1 d U . .
H7 H 0.9968 0.8432 1.0721 0.090 Uiso 1 1 calc R . .
C8 C 0.8669(4) 0.8138(3) 1.0939(3) 0.0736(14) Uani 1 1 d U . .
C2 C 0.7800(4) 0.5804(4) 0.6533(3) 0.0793(15) Uani 1 1 d U . .
H2A H 0.8117 0.5570 0.6197 0.095 Uiso 1 1 calc R . .
H2B H 0.7498 0.5405 0.6819 0.095 Uiso 1 1 calc R . .
C10 C 0.7552(4) 0.7555(3) 0.9915(3) 0.0731(14) Uani 1 1 d U . .
H10 H 0.6942 0.7338 0.9709 0.088 Uiso 1 1 calc R . .
C3 C 0.8495(4) 0.6492(4) 0.7028(3) 0.0824(16) Uani 1 1 d U . .
H3A H 0.8975 0.6320 0.7242 0.099 Uiso 1 1 calc R . .
H3B H 0.8775 0.6907 0.6750 0.099 Uiso 1 1 calc R . .
C9 C 0.7751(5) 0.7823(4) 1.0650(3) 0.0835(16) Uani 1 1 d U . .
H9 H 0.7288 0.7794 1.0941 0.100 Uiso 1 1 calc R . .
N3 N 0.7974(3) 0.7314(2) 0.8743(2) 0.0599(10) Uani 1 1 d U . .
H3N H 0.7453 0.7322 0.8557 0.072 Uiso 1 1 calc R . .
N2 N 0.8070(3) 0.6802(3) 0.7597(2) 0.0730(12) Uani 1 1 d U . .
H2N H 0.7542 0.6847 0.7491 0.088 Uiso 1 1 calc R . .
N4 N 0.8910(6) 0.8397(4) 1.1729(3) 0.1086(19) Uani 1 1 d U . .
O4 O 0.9204(2) 0.6947(2) 0.84897(19) 0.0763(10) Uani 1 1 d U . .
O6 O 0.8288(5) 0.8394(4) 1.2090(3) 0.153(2) Uani 1 1 d U . .
O5 O 0.9713(6) 0.8640(5) 1.1977(3) 0.158(3) Uani 1 1 d U . .
C23 C 0.3211(4) 0.6335(3) 0.6331(3) 0.0725(14) Uani 1 1 d U . .
C22 C 0.4345(4) 0.5626(3) 0.6333(3) 0.0686(13) Uani 1 1 d U . .
C20 C 0.6271(4) 0.5336(3) 0.5886(3) 0.0737(14) Uani 1 1 d U . .
H20A H 0.6443 0.4877 0.5732 0.088 Uiso 1 1 calc R . .
H20B H 0.5931 0.5436 0.5473 0.088 Uiso 1 1 calc R . .
C28 C 0.2465(5) 0.5747(4) 0.5929(4) 0.102(2) Uani 1 1 d U . .
H28 H 0.2519 0.5260 0.5760 0.123 Uiso 1 1 calc R . .
C24 C 0.3097(4) 0.7052(4) 0.6573(3) 0.0801(15) Uani 1 1 d U . .
H24 H 0.3584 0.7452 0.6854 0.096 Uiso 1 1 calc R . .
C21 C 0.5653(4) 0.5152(3) 0.6476(3) 0.0825(16) Uani 1 1 d U . .
H21A H 0.5191 0.4634 0.6329 0.099 Uiso 1 1 calc R . .
H21B H 0.6016 0.5132 0.6915 0.099 Uiso 1 1 calc R . .
C25 C 0.2296(5) 0.7187(4) 0.6413(4) 0.0939(18) Uani 1 1 d U . .
H25 H 0.2235 0.7671 0.6580 0.113 Uiso 1 1 calc R . .
C26 C 0.1569(5) 0.6582(5) 0.5994(4) 0.106(2) Uani 1 1 d U . .
C27 C 0.1642(6) 0.5870(5) 0.5773(5) 0.126(3) Uani 1 1 d U . .
H27 H 0.1141 0.5463 0.5517 0.151 Uiso 1 1 calc R . .
N9 N 0.4051(3) 0.6249(3) 0.6540(2) 0.0710(11) Uani 1 1 d U . .
H9N H 0.4435 0.6636 0.6837 0.085 Uiso 1 1 calc R . .
N8 N 0.5199(3) 0.5736(3) 0.6630(3) 0.0781(12) Uani 1 1 d U . .
H8N H 0.5491 0.6165 0.6922 0.094 Uiso 1 1 calc R . .
N10 N 0.0686(6) 0.6725(7) 0.5825(6) 0.151(3) Uani 1 1 d U . .
O10 O 0.3883(3) 0.5036(3) 0.5919(2) 0.0994(13) Uani 1 1 d U . .
O11 O 0.0620(5) 0.7357(6) 0.6069(5) 0.174(3) Uani 1 1 d U . .
O12 O 0.0076(6) 0.6197(6) 0.5452(6) 0.208(4) Uani 1 1 d U . .
N11 N 0.5297(3) 0.9168(3) 0.8811(2) 0.0708(11) Uani 1 1 d U . .
C50 C 0.4876(3) 0.5619(3) 0.8734(2) 0.0590(12) Uani 1 1 d U . .
C49 C 0.4216(3) 0.6698(3) 0.8670(3) 0.0651(13) Uani 1 1 d U . .
C55 C 0.4160(3) 0.5059(3) 0.8992(3) 0.0698(13) Uani 1 1 d U . .
H55 H 0.3601 0.5140 0.9021 0.084 Uiso 1 1 calc R . .
C52 C 0.5805(4) 0.4787(4) 0.8888(3) 0.0758(14) Uani 1 1 d U . .
H52 H 0.6353 0.4690 0.8847 0.091 Uiso 1 1 calc R . .
C53 C 0.5093(4) 0.4257(3) 0.9154(3) 0.0679(13) Uani 1 1 d U . .
C47 C 0.4506(4) 0.8665(4) 0.9110(3) 0.0796(15) Uani 1 1 d U . .
H47A H 0.4129 0.8977 0.9258 0.096 Uiso 1 1 calc R . .
H47B H 0.4727 0.8492 0.9538 0.096 Uiso 1 1 calc R . .
C51 C 0.5694(3) 0.5463(3) 0.8686(3) 0.0708(13) Uani 1 1 d U . .
H51 H 0.6176 0.5824 0.8512 0.085 Uiso 1 1 calc R . .
C54 C 0.4284(4) 0.4391(3) 0.9202(3) 0.0734(14) Uani 1 1 d U . .
H54 H 0.3809 0.4026 0.9379 0.088 Uiso 1 1 calc R . .
C48 C 0.3926(4) 0.7951(3) 0.8587(3) 0.0784(15) Uani 1 1 d U . .
H48A H 0.3373 0.7689 0.8792 0.094 Uiso 1 1 calc R . .
H48B H 0.3745 0.8119 0.8143 0.094 Uiso 1 1 calc R . .
N19 N 0.4831(3) 0.6307(2) 0.8518(2) 0.0652(10) Uani 1 1 d U . .
H19N H 0.5238 0.6526 0.8253 0.078 Uiso 1 1 calc R . .
N18 N 0.4406(3) 0.7387(3) 0.8419(3) 0.0712(11) Uani 1 1 d U . .
H18N H 0.4832 0.7507 0.8145 0.085 Uiso 1 1 calc R . .
N20 N 0.5199(4) 0.3540(3) 0.9369(3) 0.0798(13) Uani 1 1 d U . .
O19 O 0.3567(3) 0.6427(2) 0.9003(2) 0.0911(12) Uani 1 1 d U . .
O21 O 0.4571(3) 0.3079(3) 0.9614(3) 0.1012(13) Uani 1 1 d U . .
O20 O 0.5930(4) 0.3427(3) 0.9290(3) 0.1064(14) Uani 1 1 d U . .
C33 C 0.9523(4) 0.8754(3) 0.7803(3) 0.0630(12) Uani 1 1 d U . .
H33 H 0.9048 0.8442 0.7451 0.076 Uiso 1 1 calc R . .
C32 C 0.9335(3) 0.9222(3) 0.8384(2) 0.0549(11) Uani 1 1 d U . .
C31 C 0.8063(4) 0.9427(4) 0.9001(3) 0.0735(14) Uani 1 1 d U . .
C35 C 1.1104(3) 0.9250(3) 0.8255(3) 0.0670(13) Uani 1 1 d U . .
C34 C 1.0396(4) 0.8754(3) 0.7751(3) 0.0667(13) Uani 1 1 d U . .
H34 H 1.0511 0.8424 0.7380 0.080 Uiso 1 1 calc R . .
C37 C 1.0074(4) 0.9714(3) 0.8886(3) 0.0708(13) Uani 1 1 d U . .
H37 H 0.9968 1.0037 0.9268 0.085 Uiso 1 1 calc R . .
C36 C 1.0936(4) 0.9726(3) 0.8823(3) 0.0740(14) Uani 1 1 d U . .
H36 H 1.1419 1.0054 0.9161 0.089 Uiso 1 1 calc R . .
C30 C 0.6654(5) 0.9164(5) 0.9581(3) 0.109(3) Uani 1 1 d U . .
H30A H 0.7083 0.9464 1.0001 0.130 Uiso 1 1 calc R . .
H30B H 0.6291 0.8664 0.9713 0.130 Uiso 1 1 calc R . .
C29 C 0.6035(4) 0.9611(4) 0.9387(4) 0.097(2) Uani 1 1 d U . .
H29A H 0.5771 0.9747 0.9813 0.116 Uiso 1 1 calc R . .
H29B H 0.6394 1.0101 0.9235 0.116 Uiso 1 1 calc R . .
N13 N 0.8426(3) 0.9145(2) 0.8419(2) 0.0618(10) Uani 1 1 d U . .
H13N H 0.8046 0.8898 0.8041 0.074 Uiso 1 1 calc R . .
N12 N 0.7162(3) 0.9010(3) 0.9006(2) 0.0901(16) Uani 1 1 d U . .
H14N H 0.6884 0.8640 0.8651 0.108 Uiso 1 1 calc R . .
N14 N 1.2042(3) 0.9258(4) 0.8204(3) 0.0845(14) Uani 1 1 d U . .
O15 O 1.2161(3) 0.8776(3) 0.7730(3) 0.1060(14) Uani 1 1 d U . .
O13 O 0.8503(3) 0.9990(3) 0.9459(2) 0.1063(15) Uani 1 1 d U . .
O14 O 1.2661(3) 0.9717(4) 0.8642(3) 0.1234(18) Uani 1 1 d U . .
C41 C 0.4862(4) 0.8300(4) 0.5438(4) 0.0851(18) Uani 1 1 d U . .
C42 C 0.4689(5) 0.7507(4) 0.5162(4) 0.0941(19) Uani 1 1 d U . .
H42 H 0.4808 0.7170 0.5465 0.113 Uiso 1 1 calc R . .
C38 C 0.5029(5) 0.9701(4) 0.8367(4) 0.0936(19) Uani 1 1 d U . .
H38A H 0.5029 1.0169 0.8679 0.112 Uiso 1 1 calc R . .
H38B H 0.4413 0.9434 0.8121 0.112 Uiso 1 1 calc R . .
C40 C 0.5245(4) 0.9238(4) 0.6585(4) 0.0866(18) Uani 1 1 d U . .
C45 C 0.4415(5) 0.8525(5) 0.4257(5) 0.113(2) Uani 1 1 d U . .
H45 H 0.4337 0.8868 0.3943 0.135 Uiso 1 1 calc R . .
C46 C 0.4729(5) 0.8804(5) 0.4957(4) 0.101(2) Uani 1 1 d U . .
H46 H 0.4860 0.9339 0.5125 0.122 Uiso 1 1 calc R . .
C39 C 0.5678(6) 0.9943(4) 0.7818(4) 0.104(2) Uani 1 1 d U . .
H39A H 0.5552 1.0360 0.7593 0.125 Uiso 1 1 calc R . .
H39B H 0.6302 1.0152 0.8060 0.125 Uiso 1 1 calc R . .
C44 C 0.4207(5) 0.7726(6) 0.3998(4) 0.112(2) Uani 1 1 d U . .
C43 C 0.4342(5) 0.7214(5) 0.4444(5) 0.107(2) Uani 1 1 d U . .
H43 H 0.4204 0.6680 0.4268 0.129 Uiso 1 1 calc R . .
N16 N 0.5172(3) 0.8538(3) 0.6160(3) 0.0835(13) Uani 1 1 d U . .
H16N H 0.5344 0.8206 0.6378 0.100 Uiso 1 1 calc R . .
N15 N 0.5596(4) 0.9294(3) 0.7274(3) 0.0937(15) Uani 1 1 d U . .
H15N H 0.5780 0.8920 0.7393 0.112 Uiso 1 1 calc R . .
N17 N 0.3828(6) 0.7411(8) 0.3255(5) 0.146(3) Uani 1 1 d U . .
O16 O 0.5013(4) 0.9768(3) 0.6367(3) 0.1199(17) Uani 1 1 d U . .
O17 O 0.3651(6) 0.6704(7) 0.3036(4) 0.173(3) Uani 1 1 d U . .
O18 O 0.3719(6) 0.7893(6) 0.2852(5) 0.193(3) Uani 1 1 d U . .
O26 O 0.9270(3) 0.9643(3) 0.4058(2) 0.0885(12) Uani 1 1 d U . .
O22 O 0.6168(3) 0.8319(3) 0.2854(2) 0.0988(13) Uani 1 1 d U . .
O27 O 0.7681(3) 0.9709(3) 0.3220(2) 0.0930(12) Uani 1 1 d U . .
O25 O 0.9538(3) 0.8133(3) 0.3988(3) 0.1050(14) Uani 1 1 d U . .
O24 O 0.8038(4) 0.6759(3) 0.3566(3) 0.1179(16) Uani 1 1 d U . .
O23 O 0.6536(4) 0.6875(3) 0.2670(2) 0.1139(17) Uani 1 1 d U . .
C66 C 0.6776(6) 0.9709(5) 0.3206(5) 0.117(3) Uani 1 1 d U . .
H66A H 0.6744 1.0212 0.3096 0.141 Uiso 1 1 calc R . .
H66B H 0.6569 0.9633 0.3674 0.141 Uiso 1 1 calc R . .
C65 C 0.8345(6) 1.0355(4) 0.3668(4) 0.099(2) Uani 1 1 d U . .
H65A H 0.8189 1.0382 0.4158 0.119 Uiso 1 1 calc R . .
H65B H 0.8363 1.0845 0.3494 0.119 Uiso 1 1 calc R . .
C57 C 0.5649(6) 0.6937(6) 0.2616(5) 0.129(3) Uani 1 1 d U . .
H57A H 0.5440 0.6950 0.3089 0.155 Uiso 1 1 calc R . .
H57B H 0.5222 0.6483 0.2297 0.155 Uiso 1 1 calc R . .
C63 C 1.0122(5) 0.9507(5) 0.4094(5) 0.115(3) Uani 1 1 d U . .
H63A H 1.0603 0.9968 0.4360 0.138 Uiso 1 1 calc R . .
H63B H 1.0280 0.9411 0.3610 0.138 Uiso 1 1 calc R . .
C67 C 0.6189(6) 0.9058(6) 0.2644(5) 0.129(3) Uani 1 1 d U . .
H67A H 0.5572 0.9082 0.2586 0.155 Uiso 1 1 calc R . .
H67B H 0.6430 0.9110 0.2184 0.155 Uiso 1 1 calc R . .
C64 C 0.9231(5) 1.0253(5) 0.3659(4) 0.106(2) Uani 1 1 d U . .
H64A H 0.9330 1.0119 0.3164 0.127 Uiso 1 1 calc R . .
H64B H 0.9710 1.0744 0.3869 0.127 Uiso 1 1 calc R . .
C58 C 0.6515(7) 0.6182(6) 0.2919(5) 0.132(3) Uani 1 1 d U . .
H58A H 0.6111 0.5731 0.2583 0.159 Uiso 1 1 calc R . .
H58B H 0.6288 0.6167 0.3385 0.159 Uiso 1 1 calc R . .
C61 C 0.9455(7) 0.7420(8) 0.4265(6) 0.144(4) Uani 1 1 d U . .
H61A H 0.9139 0.7401 0.4691 0.173 Uiso 1 1 calc R . .
H61B H 1.0058 0.7392 0.4402 0.173 Uiso 1 1 calc R . .
C56 C 0.5687(6) 0.7671(6) 0.2326(4) 0.128(3) Uani 1 1 d U . .
H56A H 0.5993 0.7700 0.1895 0.154 Uiso 1 1 calc R . .
H56B H 0.5071 0.7674 0.2198 0.154 Uiso 1 1 calc R . .
C62 C 1.0036(5) 0.8802(6) 0.4467(4) 0.121(3) Uani 1 1 d U . .
H62A H 1.0640 0.8782 0.4618 0.145 Uiso 1 1 calc R . .
H62B H 0.9728 0.8837 0.4892 0.145 Uiso 1 1 calc R . .
C59 C 0.7452(9) 0.6151(5) 0.2987(5) 0.145(4) Uani 1 1 d U . .
H59A H 0.7438 0.5633 0.3090 0.174 Uiso 1 1 calc R . .
H59B H 0.7702 0.6229 0.2534 0.174 Uiso 1 1 calc R . .
C60 C 0.8927(8) 0.6738(6) 0.3695(7) 0.144(3) Uani 1 1 d U . .
H60A H 0.9214 0.6779 0.3254 0.172 Uiso 1 1 calc R . .
H60B H 0.8912 0.6244 0.3856 0.172 Uiso 1 1 calc R . .
C79 C 0.1211(6) 0.6877(6) 0.8259(5) 0.128(3) Uani 1 1 d DU C .
H79A H 0.1377 0.7296 0.7964 0.154 Uiso 1 1 calc R . .
H79B H 0.0553 0.6710 0.8269 0.154 Uiso 1 1 calc R . .
C68 C 0.1342(8) 0.7731(6) 0.9255(6) 0.200(6) Uani 1 1 d DU C .
H68A H 0.0716 0.7497 0.9355 0.239 Uiso 1 1 calc R . .
H68B H 0.1357 0.8108 0.8925 0.239 Uiso 1 1 calc R . .
C69 C 0.1979(12) 0.8129(10) 0.9951(9) 0.255(9) Uani 1 1 d DU . .
H69A H 0.2542 0.8452 0.9797 0.306 Uiso 1 1 calc R . .
H69B H 0.1711 0.8497 1.0181 0.306 Uiso 1 1 calc R . .
C1 C 0.3673(3) 0.2358(3) 0.2514(2) 0.0522(10) Uani 1 1 d U . .
O2 O 0.4428(2) 0.2417(2) 0.2851(2) 0.0808(11) Uani 1 1 d U . .
O1 O 0.2917(2) 0.1916(2) 0.26643(18) 0.0805(11) Uani 1 1 d U . .
O3 O 0.3664(2) 0.2772(3) 0.2018(2) 0.1128(18) Uani 1 1 d U . .
C72 C 0.1813(12) 0.5990(11) 1.1703(6) 0.258(10) Uani 1 1 d DU . .
H72A H 0.1564 0.6066 1.2153 0.309 Uiso 1 1 calc R A 1
H72B H 0.2468 0.6092 1.1798 0.309 Uiso 1 1 calc R A 1
C71 C 0.2021(19) 0.7217(10) 1.1487(12) 0.396(16) Uani 1 1 d DU . .
H71A H 0.2645 0.7287 1.1682 0.475 Uiso 1 1 calc R A 1
H71B H 0.1711 0.7330 1.1893 0.475 Uiso 1 1 calc R A 1
O30 O 0.1598(8) 0.6414(9) 1.1205(6) 0.258(5) Uani 1 1 d DU B .
O29 O 0.2222(11) 0.7826(8) 1.0438(9) 0.263(6) Uani 1 1 d U B .
C74 C 0.1095(11) 0.4352(9) 1.0211(11) 0.255(9) Uani 1 1 d DU C .
H74A H 0.0594 0.4521 1.0038 0.306 Uiso 1 1 calc R . .
H74B H 0.0849 0.3919 1.0480 0.306 Uiso 1 1 calc R . .
O31 O 0.1753(10) 0.4983(9) 1.0674(9) 0.277(6) Uani 1 1 d DU . .
C77 C 0.1296(14) 0.4942(8) 0.8121(9) 0.254(9) Uani 1 1 d DU C .
H77A H 0.1925 0.5068 0.8019 0.304 Uiso 1 1 calc R . .
H77B H 0.0901 0.4723 0.7667 0.304 Uiso 1 1 calc R . .
C75 C 0.1491(17) 0.4063(11) 0.9575(11) 0.330(12) Uiso 1 1 d DU . .
H75A H 0.2042 0.3958 0.9741 0.396 Uiso 1 1 calc R C .
H75B H 0.1052 0.3574 0.9313 0.396 Uiso 1 1 calc R . .
C76 C 0.1110(11) 0.4324(10) 0.8611(7) 0.213(7) Uani 1 1 d DU . .
H76A H 0.0502 0.4208 0.8757 0.256 Uiso 1 1 calc R C .
H76B H 0.1177 0.3838 0.8383 0.256 Uiso 1 1 calc R . .
O28 O 0.1672(5) 0.7163(5) 0.8973(4) 0.209(5) Uani 1 1 d DU . .
C73 C 0.1311(11) 0.5196(11) 1.1258(9) 0.223(11) Uani 1 1 d DU . .
H73A H 0.1221 0.4796 1.1574 0.268 Uiso 0.7(3) 1 calc PR C 1
H73B H 0.0710 0.5191 1.1066 0.268 Uiso 0.9(2) 1 calc PR C 1
O32 O 0.1699(8) 0.4643(6) 0.9119(9) 0.255(6) Uani 1 1 d DU C .
C70 C 0.207(2) 0.7840(17) 1.1011(16) 0.371(16) Uiso 1 1 d DU . .
H70A H 0.1480 0.7921 1.1005 0.445 Uiso 1 1 calc R B 1
H70B H 0.2517 0.8322 1.1275 0.445 Uiso 1 1 calc R B 1
C78 C 0.1475(8) 0.6183(7) 0.7936(6) 0.177(4) Uani 1 1 d DU . .
H78A H 0.1175 0.5983 0.7444 0.213 Uiso 1 1 calc R C .
H78B H 0.2133 0.6332 0.7936 0.213 Uiso 1 1 calc R . .
O33 O 0.1163(4) 0.5623(6) 0.8396(4) 0.206(4) Uani 1 1 d DU C .
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'
K K 0.2009 0.2494 '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
O7 K1 O26 83.54(13) . .
O7 K1 O22 96.16(14) . .
O26 K1 O22 120.93(15) . .
O7 K1 O27 95.89(13) . .
O26 K1 O27 61.42(13) . .
O22 K1 O27 59.89(14) . .
O7 K1 O25 93.61(14) . .
O26 K1 O25 61.39(15) . .
O22 K1 O25 170.15(14) . .
O27 K1 O25 120.26(16) . .
O7 K1 O24 95.97(15) . .
O26 K1 O24 119.62(16) . .
O22 K1 O24 119.13(17) . .
O27 K1 O24 168.13(15) . .
O25 K1 O24 58.39(17) . .
O7 K1 O23 111.49(14) . .
O26 K1 O23 164.95(13) . .
O22 K1 O23 60.28(18) . .
O27 K1 O23 115.77(17) . .
O25 K1 O23 114.72(19) . .
O24 K1 O23 59.76(19) . .
O7 K1 O6 169.07(18) . 1_554
O26 K1 O6 89.37(16) . 1_554
O22 K1 O6 80.35(18) . 1_554
O27 K1 O6 73.36(18) . 1_554
O25 K1 O6 90.25(19) . 1_554
O24 K1 O6 94.76(19) . 1_554
O23 K1 O6 75.91(17) . 1_554
O7 K1 C62 81.93(18) . .
O26 K1 C62 41.98(19) . .
O22 K1 C62 162.9(2) . .
O27 K1 C62 103.2(2) . .
O25 K1 C62 21.71(17) . .
O24 K1 C62 78.0(2) . .
O23 K1 C62 136.2(2) . .
O6 K1 C62 98.3(2) 1_554 .
O7 K1 C64 94.69(15) . .
O26 K1 C64 22.09(14) . .
O22 K1 C64 100.82(18) . .
O27 K1 C64 41.02(17) . .
O25 K1 C64 79.51(19) . .
O24 K1 C64 137.0(2) . .
O23 K1 C64 148.36(16) . .
O6 K1 C64 75.95(18) 1_554 .
C62 K1 C64 62.6(2) . .
O19 K2 O28 83.46(17) . .
O19 K2 O32 83.3(3) . .
O28 K2 O32 110.6(4) . .
O19 K2 O31 124.3(3) . .
O28 K2 O31 147.0(3) . .
O32 K2 O31 61.9(5) . .
O19 K2 O30 152.2(3) . .
O28 K2 O30 107.0(3) . .
O32 K2 O30 115.1(5) . .
O31 K2 O30 57.7(5) . .
O19 K2 O33 79.60(18) . .
O28 K2 O33 56.0(3) . .
O32 K2 O33 54.5(3) . .
O31 K2 O33 107.5(4) . .
O30 K2 O33 127.8(3) . .
O19 K2 O20 69.10(14) . 2_667
O28 K2 O20 128.64(19) . 2_667
O32 K2 O20 108.3(3) . 2_667
O31 K2 O20 81.7(3) . 2_667
O30 K2 O20 84.8(3) . 2_667
O33 K2 O20 146.42(19) . 2_667
O19 K2 O29 107.6(4) . .
O28 K2 O29 57.9(4) . .
O32 K2 O29 161.7(4) . .
O31 K2 O29 118.8(5) . .
O30 K2 O29 61.2(4) . .
O33 K2 O29 111.9(4) . .
O20 K2 O29 89.5(3) 2_667 .
C2 N1 C20 111.1(4) . .
C2 N1 C11 110.3(5) . .
C20 N1 C11 109.5(4) . .
O7 C13 N5 124.1(5) . .
O7 C13 N6 123.6(5) . .
N5 C13 N6 112.3(4) . .
N5 C12 C11 111.9(5) . .
N1 C11 C12 113.0(5) . .
C15 C14 N6 118.5(5) . .
C15 C14 C19 119.9(6) . .
N6 C14 C19 121.5(6) . .
C18 C19 C14 117.0(7) . .
C17 C16 C15 117.7(8) . .
C18 C17 C16 122.4(8) . .
C18 C17 N7 118.1(11) . .
C16 C17 N7 119.3(11) . .
C17 C18 C19 121.5(8) . .
C14 C15 C16 121.5(7) . .
C13 N5 C12 123.5(4) . .
C13 N6 C14 127.6(4) . .
O9 N7 O8 124.2(11) . .
O9 N7 C17 117.7(13) . .
O8 N7 C17 118.0(13) . .
C13 O7 K1 158.9(4) . .
C10 C5 C6 119.0(4) . .
C10 C5 N3 118.1(4) . .
C6 C5 N3 122.8(4) . .
O4 C4 N2 123.1(5) . .
O4 C4 N3 123.3(4) . .
N2 C4 N3 113.5(4) . .
C7 C6 C5 120.4(5) . .
C8 C7 C6 119.4(5) . .
C7 C8 C9 121.9(5) . .
C7 C8 N4 118.9(6) . .
C9 C8 N4 119.2(6) . .
N1 C2 C3 113.5(5) . .
C5 C10 C9 121.6(5) . .
N2 C3 C2 111.0(5) . .
C10 C9 C8 117.6(5) . .
C4 N3 C5 126.0(4) . .
C4 N2 C3 122.2(4) . .
O5 N4 O6 123.6(7) . .
O5 N4 C8 118.4(7) . .
O6 N4 C8 117.9(7) . .
N4 O6 K1 141.4(5) . 1_556
C28 C23 C24 117.4(6) . .
C28 C23 N9 124.9(6) . .
C24 C23 N9 117.7(5) . .
O10 C22 N8 123.1(5) . .
O10 C22 N9 123.7(5) . .
N8 C22 N9 113.2(4) . .
N1 C20 C21 112.9(4) . .
C27 C28 C23 121.2(7) . .
C25 C24 C23 122.2(6) . .
N8 C21 C20 112.7(5) . .
C24 C25 C26 118.4(7) . .
C27 C26 C25 121.2(7) . .
C27 C26 N10 120.3(8) . .
C25 C26 N10 118.5(8) . .
C26 C27 C28 119.7(7) . .
C22 N9 C23 128.3(5) . .
C22 N8 C21 122.3(5) . .
O11 N10 O12 123.9(10) . .
O11 N10 C26 119.0(9) . .
O12 N10 C26 117.1(10) . .
C29 N11 C47 110.7(5) . .
C29 N11 C38 111.4(5) . .
C47 N11 C38 111.3(5) . .
N19 C50 C51 117.3(4) . .
N19 C50 C55 124.9(4) . .
C51 C50 C55 117.8(5) . .
O19 C49 N18 124.2(5) . .
O19 C49 N19 122.4(5) . .
N18 C49 N19 113.3(4) . .
C54 C55 C50 120.1(5) . .
C51 C52 C53 119.2(5) . .
C54 C53 C52 120.6(5) . .
C54 C53 N20 119.6(5) . .
C52 C53 N20 119.9(5) . .
N11 C47 C48 113.4(5) . .
C52 C51 C50 121.5(5) . .
C53 C54 C55 120.8(5) . .
N18 C48 C47 112.4(4) . .
C50 N19 C49 128.7(4) . .
C49 N18 C48 123.4(5) . .
O21 N20 O20 123.0(5) . .
O21 N20 C53 119.5(5) . .
O20 N20 C53 117.5(5) . .
C49 O19 K2 165.9(4) . .
N20 O20 K2 137.3(4) . 2_667
C34 C33 C32 120.8(5) . .
N13 C32 C37 125.2(5) . .
N13 C32 C33 116.8(4) . .
C37 C32 C33 118.0(5) . .
O13 C31 N12 123.6(5) . .
O13 C31 N13 123.7(5) . .
N12 C31 N13 112.8(5) . .
C34 C35 C36 120.8(5) . .
C34 C35 N14 119.9(5) . .
C36 C35 N14 119.3(5) . .
C33 C34 C35 119.3(5) . .
C36 C37 C32 120.9(5) . .
C37 C36 C35 120.1(5) . .
N12 C30 C29 113.4(6) . .
N11 C29 C30 113.1(5) . .
C32 N13 C31 126.8(4) . .
C31 N12 C30 122.6(5) . .
O14 N14 O15 123.2(6) . .
O14 N14 C35 118.8(6) . .
O15 N14 C35 117.9(6) . .
N16 C41 C42 117.5(6) . .
N16 C41 C46 124.4(7) . .
C42 C41 C46 118.1(7) . .
C43 C42 C41 121.0(6) . .
N11 C38 C39 111.1(5) . .
O16 C40 N15 121.9(7) . .
O16 C40 N16 124.4(7) . .
N15 C40 N16 113.7(5) . .
C46 C45 C44 120.2(7) . .
C45 C46 C41 120.9(8) . .
N15 C39 C38 111.8(6) . .
C43 C44 C45 121.0(8) . .
C43 C44 N17 118.2(9) . .
C45 C44 N17 120.8(9) . .
C44 C43 C42 118.7(8) . .
C41 N16 C40 128.7(5) . .
C40 N15 C39 123.3(5) . .
O17 N17 O18 123.0(11) . .
O17 N17 C44 119.9(10) . .
O18 N17 C44 117.1(11) . .
C64 O26 C63 114.2(6) . .
C64 O26 K1 110.1(3) . .
C63 O26 K1 111.9(4) . .
C56 O22 C67 113.1(6) . .
C56 O22 K1 115.2(5) . .
C67 O22 K1 116.7(4) . .
C66 O27 C65 115.2(6) . .
C66 O27 K1 110.9(4) . .
C65 O27 K1 111.3(4) . .
C62 O25 C61 113.5(7) . .
C62 O25 K1 108.4(4) . .
C61 O25 K1 112.3(5) . .
C60 O24 C59 114.2(8) . .
C60 O24 K1 118.4(5) . .
C59 O24 K1 112.9(5) . .
C58 O23 C57 110.0(7) . .
C58 O23 K1 113.7(5) . .
C57 O23 K1 109.6(5) . .
O27 C66 C67 108.2(7) . .
O27 C65 C64 109.0(6) . .
O23 C57 C56 108.8(7) . .
O26 C63 C62 108.4(6) . .
O22 C67 C66 109.2(6) . .
O26 C64 C65 109.9(5) . .
O26 C64 K1 47.8(3) . .
C65 C64 K1 79.8(4) . .
O23 C58 C59 108.4(8) . .
O25 C61 C60 108.7(7) . .
O22 C56 C57 108.8(6) . .
O25 C62 C63 108.1(6) . .
O25 C62 K1 49.9(3) . .
C63 C62 K1 79.3(4) . .
O24 C59 C58 110.6(7) . .
O24 C60 C61 107.9(8) . .
O28 C79 C78 109.7(8) . .
O28 C68 C69 104.7(10) . .
O29 C69 C68 128.7(15) . .
O2 C1 O3 118.8(4) . .
O2 C1 O1 122.6(4) . .
O3 C1 O1 118.6(4) . .
O30 C72 C73 95.1(12) . .
O30 C71 C70 120(2) . .
C72 O30 C71 107.2(14) . .
C72 O30 K2 115.8(8) . .
C71 O30 K2 105.3(14) . .
C70 O29 C69 131(2) . .
C70 O29 K2 110.7(19) . .
C69 O29 K2 109.2(11) . .
O31 C74 C75 112.0(17) . .
C74 O31 C73 107.1(15) . .
C74 O31 K2 104.7(10) . .
C73 O31 K2 110.3(11) . .
O33 C77 C76 114.3(13) . .
O32 C75 C74 109.1(16) . .
O32 C76 C77 101.7(16) . .
C68 O28 C79 106.7(9) . .
C68 O28 K2 122.0(6) . .
C79 O28 K2 122.8(6) . .
O31 C73 C72 115.2(14) . .
C76 O32 C75 100.4(15) . .
C76 O32 K2 128.6(10) . .
C75 O32 K2 114.9(13) . .
O29 C70 C71 128(3) . .
O33 C78 C79 103.2(9) . .
C77 O33 C78 108.5(12) . .
C77 O33 K2 108.5(9) . .
C78 O33 K2 109.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O7 2.724(4) .
K1 O26 2.789(4) .
K1 O22 2.790(4) .
K1 O27 2.812(4) .
K1 O25 2.845(5) .
K1 O24 2.853(6) .
K1 O23 2.850(5) .
K1 O6 2.891(6) 1_554
K1 C62 3.529(7) .
K1 C64 3.535(7) .
K2 O19 2.622(4) .
K2 O28 2.783(7) .
K2 O32 2.818(11) .
K2 O31 2.821(12) .
K2 O30 2.872(10) .
K2 O33 2.947(8) .
K2 O20 2.985(5) 2_667
K2 O29 3.013(12) .
N1 C2 1.457(7) .
N1 C20 1.470(6) .
N1 C11 1.470(7) .
C13 O7 1.228(6) .
C13 N5 1.338(7) .
C13 N6 1.367(7) .
C12 N5 1.458(7) .
C12 C11 1.491(9) .
C14 C15 1.373(9) .
C14 N6 1.411(7) .
C14 C19 1.404(8) .
C19 C18 1.384(10) .
C16 C17 1.357(12) .
C16 C15 1.378(10) .
C17 C18 1.346(12) .
C17 N7 1.477(12) .
N7 O9 1.209(15) .
N7 O8 1.231(14) .
C5 C10 1.374(7) .
C5 C6 1.391(7) .
C5 N3 1.397(6) .
C4 O4 1.219(5) .
C4 N2 1.347(6) .
C4 N3 1.372(6) .
C6 C7 1.373(7) .
C7 C8 1.367(8) .
C8 C9 1.389(8) .
C8 N4 1.480(8) .
C2 C3 1.508(8) .
C10 C9 1.382(8) .
C3 N2 1.450(7) .
N4 O5 1.213(9) .
N4 O6 1.222(9) .
O6 K1 2.891(6) 1_556
C23 C28 1.384(8) .
C23 C24 1.393(8) .
C23 N9 1.394(7) .
C22 O10 1.216(6) .
C22 N8 1.340(7) .
C22 N9 1.371(7) .
C20 C21 1.520(8) .
C28 C27 1.380(10) .
C24 C25 1.359(8) .
C21 N8 1.460(7) .
C25 C26 1.396(10) .
C26 C27 1.347(11) .
C26 N10 1.491(11) .
N10 O11 1.218(11) .
N10 O12 1.204(10) .
N11 C29 1.459(7) .
N11 C47 1.470(7) .
N11 C38 1.475(8) .
C50 N19 1.372(6) .
C50 C51 1.395(7) .
C50 C55 1.403(7) .
C49 O19 1.225(6) .
C49 N18 1.334(7) .
C49 N19 1.386(7) .
C55 C54 1.378(8) .
C52 C51 1.377(8) .
C52 C53 1.380(8) .
C53 C54 1.363(8) .
C53 N20 1.453(7) .
C47 C48 1.500(8) .
C48 N18 1.464(7) .
N20 O21 1.223(6) .
N20 O20 1.234(6) .
O20 K2 2.985(5) 2_667
C33 C34 1.368(7) .
C33 C32 1.407(7) .
C32 N13 1.381(6) .
C32 C37 1.402(6) .
C31 O13 1.220(6) .
C31 N12 1.360(7) .
C31 N13 1.387(7) .
C35 C34 1.378(7) .
C35 C36 1.385(8) .
C35 N14 1.462(7) .
C37 C36 1.348(8) .
C30 N12 1.440(8) .
C30 C29 1.489(9) .
N14 O14 1.219(7) .
N14 O15 1.238(7) .
C41 N16 1.369(8) .
C41 C42 1.395(9) .
C41 C46 1.404(9) .
C42 C43 1.384(10) .
C38 C39 1.502(10) .
C40 O16 1.225(7) .
C40 N15 1.341(8) .
C40 N16 1.380(8) .
C45 C46 1.341(11) .
C45 C44 1.390(11) .
C39 N15 1.425(8) .
C44 C43 1.369(11) .
C44 N17 1.443(12) .
N17 O17 1.227(11) .
N17 O18 1.260(11) .
O26 C64 1.416(8) .
O26 C63 1.420(8) .
O22 C56 1.397(9) .
O22 C67 1.426(9) .
O27 C66 1.403(8) .
O27 C65 1.409(8) .
O25 C62 1.376(9) .
O25 C61 1.417(11) .
O24 C60 1.395(10) .
O24 C59 1.459(11) .
O23 C58 1.378(11) .
O23 C57 1.414(10) .
C66 C67 1.479(12) .
C65 C64 1.447(10) .
C57 C56 1.474(13) .
C63 C62 1.498(12) .
C58 C59 1.470(13) .
C61 C60 1.493(14) .
C79 O28 1.4201(12) .
C79 C78 1.516(14) .
C68 O28 1.3585(12) .
C68 C69 1.5199(9) .
C69 O29 1.213(18) .
C1 O2 1.253(5) .
C1 O3 1.262(6) .
C1 O1 1.263(5) .
C72 O30 1.3606(14) .
C72 C73 1.5005(12) .
C71 O30 1.4010(14) .
C71 C70 1.503(3) .
O29 C70 1.12(3) .
C74 O31 1.4044(12) .
C74 C75 1.5004(11) .
O31 C73 1.419(18) .
C77 O33 1.3607(9) .
C77 C76 1.4999(12) .
C75 O32 1.4039(11) .
C76 O32 1.209(14) .
C78 O33 1.3990(12) .
