#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/93/1529381.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_1529381
loop_
_publ_author_name
'Lu, Xiaoyong'
'Isaacs, Lyle'
_publ_section_title
;
 Synthesis and Recognition Properties of Enantiomerically Pure Acyclic
 Cucurbit[n]uril-Type Molecular Containers.
;
_journal_issue                   16
_journal_name_full               'Organic letters'
_journal_page_first              4038
_journal_page_last               4041
_journal_paper_doi               10.1021/acs.orglett.5b01948
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C108 H134 K N32 O32, 2(C3 H6 O), 13(H2 O)'
_chemical_formula_sum            'C114 H172 Cl K Li0 N47 O38'
_chemical_formula_weight         2883.53
_chemical_name_systematic        'Potassium CB4(acetone) chloride hydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2014 & ZCIF'
_cell_angle_alpha                90
_cell_angle_beta                 101.1720(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.3719(16)
_cell_length_b                   14.1615(8)
_cell_length_c                   33.7030(18)
_cell_measurement_reflns_used    15284
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.3
_cell_volume                     13753.1(13)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        'Apex2, Saint'
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  'Apex2, SHELXL-2014, Platon (Spek, 1990)'
_computing_structure_refinement  'ShelXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0032031
_diffrn_orient_matrix_UB_12      -0.0691811
_diffrn_orient_matrix_UB_13      0.0058026
_diffrn_orient_matrix_UB_21      0.0223450
_diffrn_orient_matrix_UB_22      -0.0054596
_diffrn_orient_matrix_UB_23      -0.0188120
_diffrn_orient_matrix_UB_31      0.0263575
_diffrn_orient_matrix_UB_32      0.0130434
_diffrn_orient_matrix_UB_33      0.0229582
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            58638
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.765
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6100
_exptl_crystal_id                LXY-2-73
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         12118
_refine_ls_number_restraints     1120
_refine_ls_restrained_S_all      1.328
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+73.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9122
_reflns_number_total             12118
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol5b01948_si_002.cif
_cod_data_source_block           2702
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1529381.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1529381
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.989
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4169(4) -0.0481(8) 0.4444(3) 0.142(4) Uani 0.538(6) 1 d D U P A 1
H1 H 0.4199 -0.0725 0.4224 0.170 Uiso 0.538(6) 1 calc R U P A 1
C2 C 0.3567(4) 0.0547(13) 0.4480(6) 0.165(4) Uani 0.538(6) 1 d D U P A 1
H2A H 0.3408 -0.0061 0.4426 0.248 Uiso 0.538(6) 1 calc R U P A 1
H2B H 0.3391 0.1036 0.4310 0.248 Uiso 0.538(6) 1 calc R U P A 1
H2C H 0.3589 0.0714 0.4766 0.248 Uiso 0.538(6) 1 calc R U P A 1
C3 C 0.4059(5) 0.0475(10) 0.4385(3) 0.136(3) Uani 0.538(6) 1 d D U P A 1
H3 H 0.4054 0.0655 0.4097 0.163 Uiso 0.538(6) 1 calc R U P A 1
C4 C 0.4332(4) 0.1155(8) 0.4658(3) 0.114(3) Uani 0.538(6) 1 d D U P A 1
H4A H 0.4650 0.1185 0.4602 0.137 Uiso 0.538(6) 1 calc DR U P A 1
H4B H 0.4190 0.1789 0.4609 0.137 Uiso 0.538(6) 1 calc DR U P A 1
O5 O 0.43512(18) 0.0891(4) 0.50743(13) 0.0983(14) Uani 0.538(6) 1 d D U P A 1
O1A O 0.3814(5) 0.0877(11) 0.3988(3) 0.156(4) Uani 0.462(6) 1 d D U P A 2
H1A H 0.3951 0.0702 0.3804 0.187 Uiso 0.462(6) 1 calc R U P A 2
C2A C 0.4546(4) 0.1055(13) 0.4268(5) 0.142(5) Uani 0.462(6) 1 d D U P A 2
H2A1 H 0.4565 0.0898 0.3988 0.212 Uiso 0.462(6) 1 calc DR U P A 2
H2A2 H 0.4811 0.0777 0.4452 0.212 Uiso 0.462(6) 1 calc DR U P A 2
H2A3 H 0.4551 0.1742 0.4301 0.212 Uiso 0.462(6) 1 calc R U P A 2
C3A C 0.4085(6) 0.0649(12) 0.4366(3) 0.132(3) Uani 0.462(6) 1 d D U P A 2
H3A H 0.4103 -0.0048 0.4413 0.158 Uiso 0.462(6) 1 calc R U P A 2
C4A C 0.4009(5) 0.1159(13) 0.4721(3) 0.121(3) Uani 0.462(6) 1 d D U P A 2
H4A1 H 0.4029 0.1847 0.4675 0.146 Uiso 0.462(6) 1 calc R U P A 2
H4A2 H 0.3694 0.1018 0.4770 0.146 Uiso 0.462(6) 1 calc R U P A 2
O5A O 0.43512(18) 0.0891(4) 0.50743(13) 0.0983(14) Uani 0.462(6) 1 d D U P A 2
C6 C 0.4627(2) 0.1530(5) 0.53224(18) 0.0727(17) Uani 1 1 d . . . . .
C7 C 0.4822(2) 0.2309(5) 0.5172(2) 0.0782(18) Uani 1 1 d . . . . .
H7 H 0.4760 0.2434 0.4890 0.094 Uiso 1 1 calc DR U . . .
C8 C 0.5105(2) 0.2903(5) 0.5435(2) 0.0735(17) Uani 1 1 d . . . . .
H8 H 0.5234 0.3447 0.5334 0.088 Uiso 1 1 calc R U . . .
C9 C 0.5202(2) 0.2710(5) 0.58415(18) 0.0683(16) Uani 1 1 d . . . . .
O10 O 0.6719(4) 0.3228(10) 0.6248(4) 0.129(3) Uani 0.565(9) 1 d D U P B 1
H10 H 0.6716 0.3595 0.6052 0.155 Uiso 0.565(9) 1 calc R U P B 1
C11 C 0.6273(5) 0.3452(11) 0.6739(3) 0.105(4) Uani 0.565(9) 1 d D U P B 1
H11A H 0.6596 0.3520 0.6880 0.158 Uiso 0.565(9) 1 calc R U P B 1
H11B H 0.6113 0.3004 0.6886 0.158 Uiso 0.565(9) 1 calc R U P B 1
H11C H 0.6118 0.4066 0.6725 0.158 Uiso 0.565(9) 1 calc R U P B 1
C12 C 0.6261(4) 0.3077(9) 0.6303(3) 0.104(3) Uani 0.565(9) 1 d D U P B 1
H12 H 0.6174 0.2394 0.6278 0.125 Uiso 0.565(9) 1 calc R U P B 1
C13 C 0.5921(3) 0.3667(9) 0.6040(3) 0.083(2) Uani 0.565(9) 1 d D U P B 1
H13A H 0.5973 0.4337 0.6120 0.099 Uiso 0.565(9) 1 calc R U P B 1
H13B H 0.5962 0.3602 0.5757 0.099 Uiso 0.565(9) 1 calc R U P B 1
O14 O 0.5458(3) 0.3404(9) 0.6066(4) 0.0744(19) Uani 0.565(9) 1 d D U P B 1
O10A O 0.6743(5) 0.3888(13) 0.6282(5) 0.133(4) Uani 0.435(9) 1 d D U P B 2
H10A H 0.6743 0.3731 0.6041 0.160 Uiso 0.435(9) 1 calc R U P B 2
C11A C 0.6456(7) 0.2765(14) 0.6667(5) 0.128(5) Uani 0.435(9) 1 d D U P B 2
H11D H 0.6481 0.2204 0.6503 0.193 Uiso 0.435(9) 1 calc R U P B 2
H11E H 0.6220 0.2659 0.6831 0.193 Uiso 0.435(9) 1 calc R U P B 2
H11F H 0.6756 0.2888 0.6845 0.193 Uiso 0.435(9) 1 calc R U P B 2
C12A C 0.6315(4) 0.3636(10) 0.6383(4) 0.097(3) Uani 0.435(9) 1 d D U P B 2
H12A H 0.6188 0.4161 0.6528 0.116 Uiso 0.435(9) 1 calc R U P B 2
C13A C 0.5967(4) 0.3288(13) 0.6041(4) 0.087(3) Uani 0.435(9) 1 d D U P B 2
H13C H 0.5936 0.3739 0.5812 0.104 Uiso 0.435(9) 1 calc R U P B 2
H13D H 0.6067 0.2672 0.5948 0.104 Uiso 0.435(9) 1 calc R U P B 2
O14A O 0.5529(4) 0.3185(12) 0.6163(5) 0.0744(19) Uani 0.435(9) 1 d D U P B 2
C15 C 0.4725(2) 0.1319(4) 0.57368(16) 0.0597(14) Uani 1 1 d . . . . .
C16 C 0.50158(18) 0.1928(4) 0.60010(16) 0.0578(14) Uani 1 1 d . . . . .
C17 C 0.4528(2) 0.0402(4) 0.58757(17) 0.0662(15) Uani 1 1 d . . . . .
H17A H 0.4310 0.0127 0.5643 0.079 Uiso 1 1 calc R U . . .
H17B H 0.4786 -0.0052 0.5954 0.079 Uiso 1 1 calc R U . . .
C18 C 0.5168(2) 0.1732(6) 0.64468(17) 0.079(2) Uani 1 1 d . . . . .
H18A H 0.5381 0.1183 0.6482 0.095 Uiso 1 1 calc R U . . .
H18B H 0.5345 0.2283 0.6576 0.095 Uiso 1 1 calc R U . . .
N19 N 0.42885(16) 0.0493(3) 0.62097(13) 0.0587(11) Uani 1 1 d . . . . .
C20 C 0.45317(19) 0.0639(4) 0.66215(16) 0.0599(14) Uani 1 1 d . . . . .
C21 C 0.4845(2) -0.0178(5) 0.6786(2) 0.087(2) Uani 1 1 d . . . . .
H21A H 0.4674 -0.0773 0.6731 0.130 Uiso 1 1 calc R U . . .
H21B H 0.4948 -0.0103 0.7079 0.130 Uiso 1 1 calc R U . . .
H21C H 0.5116 -0.0188 0.6656 0.130 Uiso 1 1 calc R U . . .
N22 N 0.47820(15) 0.1538(4) 0.66582(13) 0.0632(12) Uani 1 1 d . . . . .
O23 O 0.36004(14) 0.1008(3) 0.58246(11) 0.0670(10) Uani 1 1 d . . . . .
C24 C 0.3862(2) 0.0903(4) 0.61521(16) 0.0569(13) Uani 1 1 d . . . . .
C25 C 0.46752(17) 0.2093(4) 0.69503(14) 0.0526(13) Uani 1 1 d . . . . .
O26 O 0.48525(11) 0.2852(3) 0.70631(9) 0.0550(9) Uani 1 1 d . . . . .
N27 N 0.37577(14) 0.1158(3) 0.65197(12) 0.0521(10) Uani 1 1 d . . . . .
C28 C 0.41322(18) 0.0863(4) 0.68549(15) 0.0521(12) Uani 1 1 d . . . . .
C29 C 0.3988(2) 0.0058(4) 0.70999(18) 0.0688(16) Uani 1 1 d . . . . .
H29A H 0.4251 -0.0126 0.7312 0.103 Uiso 1 1 calc R U . . .
H29B H 0.3890 -0.0482 0.6922 0.103 Uiso 1 1 calc R U . . .
H29C H 0.3729 0.0263 0.7224 0.103 Uiso 1 1 calc R U . . .
N30 N 0.43288(13) 0.1651(3) 0.71097(11) 0.0447(9) Uani 1 1 d . . . . .
C31 C 0.32782(17) 0.1347(4) 0.65558(17) 0.0572(14) Uani 1 1 d . . . . .
H31A H 0.3074 0.1256 0.6288 0.069 Uiso 1 1 calc R U . . .
H31B H 0.3185 0.0882 0.6745 0.069 Uiso 1 1 calc R U . . .
C32 C 0.41327(16) 0.2079(3) 0.74258(13) 0.0434(11) Uani 1 1 d . . . . .
H32A H 0.4385 0.2391 0.7619 0.052 Uiso 1 1 calc R U . . .
H32B H 0.4004 0.1574 0.7575 0.052 Uiso 1 1 calc R U . . .
N33 N 0.32085(14) 0.2292(3) 0.66995(12) 0.0501(10) Uani 1 1 d . . . . .
C34 C 0.32965(16) 0.2519(3) 0.71291(14) 0.0462(11) Uani 1 1 d . . . . .
H34 H 0.3180 0.2017 0.7293 0.055 Uiso 1 1 calc R U . . .
N35 N 0.37708(13) 0.2766(3) 0.72888(12) 0.0457(9) Uani 1 1 d . . . . .
O36 O 0.27023(13) 0.2782(3) 0.61207(11) 0.0716(11) Uani 1 1 d . . . . .
C37 C 0.28770(17) 0.2875(4) 0.64813(16) 0.0555(13) Uani 1 1 d . . . . .
C38 C 0.38298(16) 0.3712(3) 0.73537(14) 0.0480(12) Uani 1 1 d . . . . .
O39 O 0.41984(12) 0.4110(2) 0.74920(11) 0.0610(10) Uani 1 1 d . . . . .
N40 N 0.27758(13) 0.3569(3) 0.67316(12) 0.0506(10) Uani 1 1 d . . . . .
C41 C 0.30330(16) 0.3464(3) 0.71389(14) 0.0483(12) Uani 1 1 d . . . . .
H41 H 0.2824 0.3448 0.7340 0.058 Uiso 1 1 calc R U . . .
N42 N 0.34076(13) 0.4144(3) 0.72516(12) 0.0476(10) Uani 1 1 d . . . . .
C43 C 0.23911(17) 0.4222(4) 0.66168(18) 0.0598(14) Uani 1 1 d . . . . .
H43A H 0.2173 0.3962 0.6381 0.072 Uiso 1 1 calc R U . . .
H43B H 0.2222 0.4276 0.6843 0.072 Uiso 1 1 calc R U . . .
C44 C 0.33298(18) 0.5109(3) 0.73567(14) 0.0501(12) Uani 1 1 d . . . . .
H44A H 0.3618 0.5361 0.7525 0.060 Uiso 1 1 calc R U . . .
H44B H 0.3085 0.5123 0.7522 0.060 Uiso 1 1 calc R U . . .
N45 N 0.25349(14) 0.5148(3) 0.65164(13) 0.0549(11) Uani 1 1 d . . . . .
C46 C 0.27140(16) 0.5859(4) 0.68171(15) 0.0501(12) Uani 1 1 d . . . . .
H46 H 0.2508 0.5943 0.7019 0.060 Uiso 1 1 calc R U . . .
N47 N 0.31925(13) 0.5718(3) 0.70110(11) 0.0454(9) Uani 1 1 d . . . . .
O48 O 0.22082(14) 0.5105(3) 0.58381(12) 0.0803(13) Uani 1 1 d . . . . .
C49 C 0.24093(18) 0.5524(4) 0.61359(17) 0.0623(15) Uani 1 1 d . . . . .
C50 C 0.34730(15) 0.6425(3) 0.69240(13) 0.0418(10) Uani 1 1 d . . . . .
O51 O 0.38811(10) 0.6535(2) 0.70777(9) 0.0492(8) Uani 1 1 d . . . . .
N52 N 0.25411(15) 0.6448(3) 0.61530(13) 0.0596(12) Uani 1 1 d . . . . .
C53 C 0.27311(16) 0.6764(4) 0.65587(15) 0.0509(12) Uani 1 1 d . . . . .
H53 H 0.2543 0.7286 0.6644 0.061 Uiso 1 1 calc R U . . .
N54 N 0.32172(13) 0.6994(3) 0.66323(11) 0.0434(9) Uani 1 1 d . . . . .
C55 C 0.24381(16) 0.7075(4) 0.58087(16) 0.0570(14) Uani 1 1 d . . . . .
H55A H 0.2217 0.6755 0.5591 0.068 Uiso 1 1 calc R U . . .
H55B H 0.2282 0.7645 0.5888 0.068 Uiso 1 1 calc R U . . .
C56 C 0.33843(17) 0.7924(4) 0.65479(14) 0.0511(12) Uani 1 1 d . . . . .
H56A H 0.3151 0.8400 0.6589 0.061 Uiso 1 1 calc R U . . .
H56B H 0.3674 0.8058 0.6745 0.061 Uiso 1 1 calc R U . . .
N57 N 0.28349(13) 0.7368(3) 0.56489(12) 0.0478(10) Uani 1 1 d . . . . .
C58 C 0.31264(16) 0.8203(3) 0.57716(14) 0.0474(11) Uani 1 1 d . . . . .
C59 C 0.28355(18) 0.9070(4) 0.58124(17) 0.0587(14) Uani 1 1 d . . . . .
H59A H 0.2682 0.8991 0.6044 0.088 Uiso 1 1 calc R U . . .
H59B H 0.2600 0.9151 0.5565 0.088 Uiso 1 1 calc R U . . .
H59C H 0.3036 0.9629 0.5854 0.088 Uiso 1 1 calc R U . . .
N60 N 0.34747(13) 0.8027(3) 0.61436(12) 0.0502(10) Uani 1 1 d . . . . .
O61 O 0.27863(12) 0.6166(3) 0.51784(12) 0.0637(10) Uani 1 1 d . . . . .
C62 C 0.29599(17) 0.6904(4) 0.53343(16) 0.0528(13) Uani 1 1 d . . . . .
C63 C 0.39179(16) 0.7984(4) 0.60735(15) 0.0491(12) Uani 1 1 d . . . . .
O64 O 0.42680(11) 0.7832(3) 0.63304(10) 0.0585(9) Uani 1 1 d . . . . .
N65 N 0.32996(14) 0.7398(3) 0.52039(12) 0.0511(10) Uani 1 1 d . . . . .
C66 C 0.34345(16) 0.8251(3) 0.54418(14) 0.0471(11) Uani 1 1 d . . . . .
C67 C 0.33779(17) 0.9137(4) 0.51773(15) 0.0538(13) Uani 1 1 d . . . . .
H67A H 0.3459 0.9696 0.5348 0.081 Uiso 1 1 calc R U . . .
H67B H 0.3055 0.9188 0.5034 0.081 Uiso 1 1 calc R U . . .
H67C H 0.3583 0.9096 0.4981 0.081 Uiso 1 1 calc R U . . .
N68 N 0.39080(13) 0.8184(3) 0.56758(11) 0.0470(10) Uani 1 1 d . . . . .
C69 C 0.35626(17) 0.7021(4) 0.49162(15) 0.0545(13) Uani 1 1 d . . . . .
H69A H 0.3661 0.7550 0.4760 0.065 Uiso 1 1 calc R U . . .
H69B H 0.3359 0.6603 0.4723 0.065 Uiso 1 1 calc R U . . .
C70 C 0.43027(17) 0.7953(4) 0.54928(15) 0.0554(13) Uani 1 1 d . . . . .
H70A H 0.4591 0.8147 0.5680 0.067 Uiso 1 1 calc R U . . .
H70B H 0.4281 0.8324 0.5241 0.067 Uiso 1 1 calc R U . . .
C71 C 0.39899(17) 0.6466(4) 0.51173(15) 0.0539(13) Uani 1 1 d . . . . .
C72 C 0.43390(17) 0.6914(4) 0.53937(15) 0.0519(12) Uani 1 1 d . . . . .
O73 O 0.2880(5) 0.3905(13) 0.4401(6) 0.147(4) Uani 0.367(8) 1 d D U P C 1
H73 H 0.2824 0.3329 0.4429 0.177 Uiso 0.367(8) 1 calc R U P C 1
C74 C 0.3387(7) 0.3065(15) 0.4065(7) 0.133(5) Uani 0.367(8) 1 d D U P C 1
H74A H 0.3382 0.3185 0.3777 0.200 Uiso 0.367(8) 1 calc R U P C 1
H74B H 0.3141 0.2616 0.4092 0.200 Uiso 0.367(8) 1 calc R U P C 1
H74C H 0.3689 0.2800 0.4190 0.200 Uiso 0.367(8) 1 calc R U P C 1
C75 C 0.3308(6) 0.4004(11) 0.4277(5) 0.112(3) Uani 0.367(8) 1 d D U P C 1
H75 H 0.3290 0.4538 0.4081 0.134 Uiso 0.367(8) 1 calc R U P C 1
C76 C 0.3701(6) 0.4154(8) 0.4614(7) 0.093(3) Uani 0.367(8) 1 d D U P C 1
H76A H 0.3686 0.3703 0.4835 0.111 Uiso 0.367(8) 1 calc R U P C 1
H76B H 0.3997 0.4053 0.4521 0.111 Uiso 0.367(8) 1 calc R U P C 1
O77 O 0.36772(14) 0.5114(3) 0.47564(13) 0.0763(11) Uani 0.367(8) 1 d D U P C 1
O73A O 0.3215(4) 0.2871(6) 0.4383(4) 0.175(4) Uani 0.633(8) 1 d D U P C 2
H73A H 0.3473 0.2690 0.4339 0.210 Uiso 0.633(8) 1 calc R U P C 2
C74A C 0.3193(5) 0.4316(8) 0.4037(3) 0.132(4) Uani 0.633(8) 1 d D U P C 2
H74D H 0.3327 0.3893 0.3861 0.198 Uiso 0.633(8) 1 calc R U P C 2
H74E H 0.3360 0.4918 0.4064 0.198 Uiso 0.633(8) 1 calc R U P C 2
H74F H 0.2865 0.4428 0.3920 0.198 Uiso 0.633(8) 1 calc R U P C 2
C75A C 0.3233(4) 0.3850(7) 0.4465(4) 0.118(3) Uani 0.633(8) 1 d D U P C 2
H75A H 0.2974 0.4052 0.4599 0.142 Uiso 0.633(8) 1 calc R U P C 2
C76A C 0.3687(4) 0.4112(5) 0.4707(4) 0.089(2) Uani 0.633(8) 1 d D U P C 2
H76C H 0.3738 0.3794 0.4974 0.107 Uiso 0.633(8) 1 calc R U P C 2
H76D H 0.3939 0.3928 0.4566 0.107 Uiso 0.633(8) 1 calc R U P C 2
O77A O 0.36772(14) 0.5114(3) 0.47564(13) 0.0763(11) Uani 0.633(8) 1 d D U P C 2
C78 C 0.40324(19) 0.5505(4) 0.50290(16) 0.0592(14) Uani 1 1 d . . . . .
C79 C 0.4420(2) 0.5008(4) 0.52186(17) 0.0676(16) Uani 1 1 d . . . . .
H79 H 0.4448 0.4356 0.5160 0.081 Uiso 1 1 calc R U . . .
C80 C 0.4764(2) 0.5445(5) 0.54895(17) 0.0659(16) Uani 1 1 d . . . . .
H80 H 0.5029 0.5096 0.5615 0.079 Uiso 1 1 calc R U . . .
C81 C 0.47280(18) 0.6388(4) 0.55813(15) 0.0599(14) Uani 1 1 d . . . . .
O82 O 0.5082(2) 0.6988(6) 0.6694(2) 0.107(3) Uani 0.680(9) 1 d D U P D 1
C83 C 0.5800(5) 0.6202(13) 0.6832(4) 0.104(4) Uani 0.680(9) 1 d D U P D 1
H83A H 0.5921 0.6587 0.7071 0.156 Uiso 0.680(9) 1 calc R U P D 1
H83B H 0.6058 0.5983 0.6710 0.156 Uiso 0.680(9) 1 calc R U P D 1
H83C H 0.5634 0.5656 0.6913 0.156 Uiso 0.680(9) 1 calc R U P D 1
C84 C 0.5461(3) 0.6805(10) 0.6519(2) 0.094(2) Uani 0.680(9) 1 d D U P D 1
H84 H 0.5617 0.7424 0.6494 0.112 Uiso 0.680(9) 1 calc R U P D 1
C85 C 0.5400(4) 0.6349(8) 0.6128(3) 0.087(2) Uani 0.680(9) 1 d D U P D 1
H85A H 0.5700 0.6328 0.6035 0.105 Uiso 0.680(9) 1 calc R U P D 1
H85B H 0.5290 0.5693 0.6148 0.105 Uiso 0.680(9) 1 calc R U P D 1
O86 O 0.50638(13) 0.6879(3) 0.58440(11) 0.0774(11) Uani 0.680(9) 1 d D U P D 1
O82A O 0.5919(7) 0.6376(17) 0.6773(6) 0.107(5) Uani 0.320(9) 1 d D U P D 2
C83A C 0.5871(6) 0.7562(13) 0.6298(6) 0.088(5) Uani 0.320(9) 1 d D U P D 2
H83D H 0.6015 0.8010 0.6507 0.133 Uiso 0.320(9) 1 calc R U P D 2
H83E H 0.5669 0.7905 0.6079 0.133 Uiso 0.320(9) 1 calc R U P D 2
H83F H 0.6113 0.7231 0.6190 0.133 Uiso 0.320(9) 1 calc R U P D 2
C84A C 0.5578(6) 0.6834(15) 0.6485(4) 0.093(3) Uani 0.320(9) 1 d D U P D 2
H84A H 0.5355 0.7173 0.6625 0.111 Uiso 0.320(9) 1 calc R U P D 2
C85A C 0.5323(8) 0.6271(11) 0.6154(6) 0.085(3) Uani 0.320(9) 1 d D U P D 2
H85C H 0.5544 0.5881 0.6036 0.102 Uiso 0.320(9) 1 calc R U P D 2
H85D H 0.5107 0.5841 0.6258 0.102 Uiso 0.320(9) 1 calc R U P D 2
O86A O 0.50638(13) 0.6879(3) 0.58440(11) 0.0774(11) Uani 0.320(9) 1 d D U P D 2
C1C C 0.3908(3) 0.4359(7) 0.6090(3) 0.123(3) Uani 0.641(10) 1 d D U P E 1
O1C O 0.3681(5) 0.5150(8) 0.6060(4) 0.158(5) Uani 0.641(10) 1 d D U P E 1
C2C C 0.4381(4) 0.4023(10) 0.6261(4) 0.111(4) Uani 0.641(10) 1 d D U P E 1
H2C1 H 0.4564 0.4543 0.6404 0.167 Uiso 0.641(10) 1 calc R U P E 1
H2C2 H 0.4529 0.3798 0.6042 0.167 Uiso 0.641(10) 1 calc R U P E 1
H2C3 H 0.4365 0.3505 0.6450 0.167 Uiso 0.641(10) 1 calc R U P E 1
C3C C 0.3783(6) 0.3471(9) 0.5845(5) 0.123(5) Uani 0.641(10) 1 d D U P E 1
H3C1 H 0.3684 0.2983 0.6016 0.185 Uiso 0.641(10) 1 calc R U P E 1
H3C2 H 0.4054 0.3248 0.5743 0.185 Uiso 0.641(10) 1 calc R U P E 1
H3C3 H 0.3530 0.3607 0.5617 0.185 Uiso 0.641(10) 1 calc R U P E 1
C1D C 0.3908(3) 0.4359(7) 0.6090(3) 0.123(3) Uani 0.359(10) 1 d D U P E 2
O1D O 0.4071(6) 0.3523(13) 0.6139(6) 0.119(6) Uani 0.359(10) 1 d D U P E 2
C2D C 0.3424(7) 0.421(3) 0.5858(9) 0.172(11) Uani 0.359(10) 1 d D U P E 2
H2D1 H 0.3425 0.4221 0.5568 0.258 Uiso 0.359(10) 1 calc R U P E 2
H2D2 H 0.3224 0.4722 0.5923 0.258 Uiso 0.359(10) 1 calc R U P E 2
H2D3 H 0.3306 0.3605 0.5932 0.258 Uiso 0.359(10) 1 calc R U P E 2
C3D C 0.4253(6) 0.5037(12) 0.6314(5) 0.094(6) Uani 0.359(10) 1 d D U P E 2
H3D1 H 0.4336 0.4846 0.6598 0.140 Uiso 0.359(10) 1 calc R U P E 2
H3D2 H 0.4117 0.5672 0.6297 0.140 Uiso 0.359(10) 1 calc R U P E 2
H3D3 H 0.4531 0.5040 0.6194 0.140 Uiso 0.359(10) 1 calc R U P E 2
K1 K 0.49662(14) 0.42060(12) 0.75841(7) 0.0361(7) Uani 0.5 1 d . . P . .
O1W O 0.5231(3) 0.5752(6) 0.7786(3) 0.080(3) Uani 0.517(10) 1 d . . P . .
O2W O 0.4862(3) 0.4451(6) 0.8278(2) 0.078(3) Uani 0.483(10) 1 d . . P . .
O3W O 0.5350(9) 0.5167(14) 0.7983(5) 0.070(8) Uiso 0.28(3) 1 d . . . . .
O4W O 0.5131(10) 0.4966(16) 0.8059(6) 0.074(9) Uiso 0.23(2) 1 d . . . . .
O5W O 0.3403(5) 0.2470(12) 0.3667(5) 0.147(8) Uiso 0.432(16) 1 d . . . F 2
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'
Li Li -0.0003 0.0001 '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'
Cl Cl 0.1484 0.1585 '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
C3 O1 H1 109.5 . .
C3 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C3 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O1 C3 C4 117.8(10) . .
O1 C3 C2 103.5(10) . .
C4 C3 C2 104.2(9) . .
O1 C3 H3 110.3 . .
C4 C3 H3 110.3 . .
C2 C3 H3 110.3 . .
O5 C4 C3 110.9(8) . .
O5 C4 H4A 109.5 . .
C3 C4 H4A 109.5 . .
O5 C4 H4B 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.0 . .
C6 O5 C4 109.2(6) . .
O5 C6 C7 122.4(6) . .
O5 C6 C15 116.5(6) . .
C7 C6 C15 121.0(6) . .
C8 C7 C6 119.6(6) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C9 C8 C7 120.2(6) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
O14 C9 C8 113.2(7) . .
O14 C9 C16 124.9(7) . .
C8 C9 C16 121.6(6) . .
C12 O10 H10 109.5 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O10 C12 C13 113.1(9) . .
O10 C12 C11 103.0(9) . .
C13 C12 C11 105.3(9) . .
O10 C12 H12 111.7 . .
C13 C12 H12 111.7 . .
C11 C12 H12 111.7 . .
O14 C13 C12 111.2(8) . .
O14 C13 H13A 109.4 . .
C12 C13 H13A 109.4 . .
O14 C13 H13B 109.4 . .
C12 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C9 O14 C13 125.4(11) . .
C6 C15 C16 118.9(6) . .
C6 C15 C17 117.9(5) . .
C16 C15 C17 123.1(5) . .
C9 C16 C15 118.7(5) . .
C9 C16 C18 118.0(5) . .
C15 C16 C18 123.1(5) . .
N19 C17 C15 115.6(4) . .
N19 C17 H17A 108.4 . .
C15 C17 H17A 108.4 . .
N19 C17 H17B 108.4 . .
C15 C17 H17B 108.4 . .
H17A C17 H17B 107.4 . .
N22 C18 C16 114.0(5) . .
N22 C18 H18A 108.7 . .
C16 C18 H18A 108.7 . .
N22 C18 H18B 108.7 . .
C16 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
C24 N19 C17 120.0(5) . .
C24 N19 C20 110.2(4) . .
C17 N19 C20 122.4(5) . .
N19 C20 N22 110.6(4) . .
N19 C20 C21 113.2(5) . .
N22 C20 C21 112.0(5) . .
N19 C20 C28 103.4(4) . .
N22 C20 C28 101.2(4) . .
C21 C20 C28 115.6(5) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C25 N22 C20 112.7(4) . .
C25 N22 C18 123.6(5) . .
C20 N22 C18 122.8(5) . .
O23 C24 N19 125.5(5) . .
O23 C24 N27 124.5(5) . .
N19 C24 N27 110.0(5) . .
O26 C25 N22 126.6(5) . .
O26 C25 N30 125.2(5) . .
N22 C25 N30 108.2(4) . .
O26 C25 K1 11.8(2) . 2_656
N22 C25 K1 138.4(3) . 2_656
N30 C25 K1 113.4(3) . 2_656
C25 O26 K1 161.9(4) . 2_656
C25 O26 K1 149.0(3) . .
K1 O26 K1 13.15(9) 2_656 .
C24 N27 C31 120.5(4) . .
C24 N27 C28 110.5(4) . .
C31 N27 C28 125.1(4) . .
N30 C28 N27 112.7(4) . .
N30 C28 C29 112.1(4) . .
N27 C28 C29 112.6(4) . .
N30 C28 C20 101.6(4) . .
N27 C28 C20 101.1(4) . .
C29 C28 C20 115.9(5) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C25 N30 C32 121.7(4) . .
C25 N30 C28 110.7(4) . .
C32 N30 C28 126.1(4) . .
N33 C31 N27 113.4(4) . .
N33 C31 H31A 108.9 . .
N27 C31 H31A 108.9 . .
N33 C31 H31B 108.9 . .
N27 C31 H31B 108.9 . .
H31A C31 H31B 107.7 . .
N30 C32 N35 114.9(4) . .
N30 C32 H32A 108.5 . .
N35 C32 H32A 108.5 . .
N30 C32 H32B 108.5 . .
N35 C32 H32B 108.5 . .
H32A C32 H32B 107.5 . .
C37 N33 C31 120.4(4) . .
C37 N33 C34 111.7(4) . .
C31 N33 C34 121.7(4) . .
N35 C34 N33 113.5(4) . .
N35 C34 C41 103.6(4) . .
N33 C34 C41 102.6(4) . .
N35 C34 H34 112.1 . .
N33 C34 H34 112.1 . .
C41 C34 H34 112.1 . .
C38 N35 C34 112.5(4) . .
C38 N35 C32 123.1(4) . .
C34 N35 C32 123.7(4) . .
O36 C37 N40 126.0(5) . .
O36 C37 N33 125.5(5) . .
N40 C37 N33 108.5(4) . .
O39 C38 N35 125.9(5) . .
O39 C38 N42 125.4(5) . .
N35 C38 N42 108.6(4) . .
O39 C38 K1 18.6(2) . .
N35 C38 K1 109.4(3) . .
N42 C38 K1 141.2(3) . .
C38 O39 K1 151.3(4) . .
C38 O39 K1 142.1(4) . 2_656
K1 O39 K1 13.62(12) . 2_656
C37 N40 C41 112.2(4) . .
C37 N40 C43 123.0(4) . .
C41 N40 C43 123.8(4) . .
N40 C41 N42 114.2(4) . .
N40 C41 C34 103.9(4) . .
N42 C41 C34 102.8(4) . .
N40 C41 H41 111.8 . .
N42 C41 H41 111.8 . .
C34 C41 H41 111.8 . .
C38 N42 C44 122.9(4) . .
C38 N42 C41 111.9(4) . .
C44 N42 C41 122.9(4) . .
N45 C43 N40 113.2(4) . .
N45 C43 H43A 108.9 . .
N40 C43 H43A 108.9 . .
N45 C43 H43B 108.9 . .
N40 C43 H43B 108.9 . .
H43A C43 H43B 107.7 . .
N42 C44 N47 113.6(4) . .
N42 C44 H44A 108.8 . .
N47 C44 H44A 108.8 . .
N42 C44 H44B 108.8 . .
N47 C44 H44B 108.8 . .
H44A C44 H44B 107.7 . .
C49 N45 C43 122.4(4) . .
C49 N45 C46 112.3(4) . .
C43 N45 C46 123.4(4) . .
N47 C46 N45 114.2(4) . .
N47 C46 C53 103.5(4) . .
N45 C46 C53 103.1(4) . .
N47 C46 H46 111.8 . .
N45 C46 H46 111.8 . .
C53 C46 H46 111.8 . .
C50 N47 C44 121.7(4) . .
C50 N47 C46 112.1(4) . .
C44 N47 C46 122.9(4) . .
O48 C49 N52 126.3(5) . .
O48 C49 N45 125.6(5) . .
N52 C49 N45 108.1(5) . .
O51 C50 N47 125.9(4) . .
O51 C50 N54 125.7(4) . .
N47 C50 N54 108.3(4) . .
C49 N52 C53 113.0(4) . .
C49 N52 C55 122.8(4) . .
C53 N52 C55 123.6(4) . .
N54 C53 N52 115.0(4) . .
N54 C53 C46 103.2(4) . .
N52 C53 C46 103.1(4) . .
N54 C53 H53 111.6 . .
N52 C53 H53 111.6 . .
C46 C53 H53 111.6 . .
C50 N54 C53 112.1(4) . .
C50 N54 C56 120.8(4) . .
C53 N54 C56 122.3(4) . .
N57 C55 N52 114.8(4) . .
N57 C55 H55A 108.6 . .
N52 C55 H55A 108.6 . .
N57 C55 H55B 108.6 . .
N52 C55 H55B 108.6 . .
H55A C55 H55B 107.5 . .
N60 C56 N54 114.0(4) . .
N60 C56 H56A 108.7 . .
N54 C56 H56A 108.7 . .
N60 C56 H56B 108.7 . .
N54 C56 H56B 108.7 . .
H56A C56 H56B 107.6 . .
C62 N57 C55 121.0(4) . .
C62 N57 C58 112.2(4) . .
C55 N57 C58 126.7(4) . .
N57 C58 N60 111.9(4) . .
N57 C58 C59 111.6(4) . .
N60 C58 C59 111.6(4) . .
N57 C58 C66 102.8(4) . .
N60 C58 C66 102.1(4) . .
C59 C58 C66 116.2(4) . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C63 N60 C56 120.9(4) . .
C63 N60 C58 112.7(4) . .
C56 N60 C58 126.4(4) . .
O61 C62 N57 126.2(5) . .
O61 C62 N65 124.5(5) . .
N57 C62 N65 109.3(4) . .
O64 C63 N68 125.8(5) . .
O64 C63 N60 125.5(5) . .
N68 C63 N60 108.7(4) . .
C62 N65 C69 123.1(4) . .
C62 N65 C66 112.7(4) . .
C69 N65 C66 123.1(4) . .
N65 C66 N68 111.7(4) . .
N65 C66 C67 111.8(4) . .
N68 C66 C67 110.6(4) . .
N65 C66 C58 102.7(4) . .
N68 C66 C58 103.5(4) . .
C67 C66 C58 116.0(4) . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C63 N68 C70 120.2(4) . .
C63 N68 C66 112.3(4) . .
C70 N68 C66 122.7(4) . .
N65 C69 C71 113.0(4) . .
N65 C69 H69A 109.0 . .
C71 C69 H69A 109.0 . .
N65 C69 H69B 109.0 . .
C71 C69 H69B 109.0 . .
H69A C69 H69B 107.8 . .
N68 C70 C72 114.0(4) . .
N68 C70 H70A 108.7 . .
C72 C70 H70A 108.7 . .
N68 C70 H70B 108.7 . .
C72 C70 H70B 108.7 . .
H70A C70 H70B 107.6 . .
C72 C71 C78 119.8(5) . .
C72 C71 C69 119.9(5) . .
C78 C71 C69 120.3(5) . .
C71 C72 C81 119.1(5) . .
C71 C72 C70 120.9(4) . .
C81 C72 C70 120.0(5) . .
C75 O73 H73 109.5 . .
C75 C74 H74A 109.5 . .
C75 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C75 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
O73 C75 C76 113.6(12) . .
O73 C75 C74 105.9(11) . .
C76 C75 C74 108.4(10) . .
O73 C75 H75 109.6 . .
C76 C75 H75 109.6 . .
C74 C75 H75 109.6 . .
O77 C76 C75 108.1(9) . .
O77 C76 H76A 110.1 . .
C75 C76 H76A 110.1 . .
O77 C76 H76B 110.1 . .
C75 C76 H76B 110.1 . .
H76A C76 H76B 108.4 . .
C78 O77 C76 121.6(7) . .
O77 C78 C79 123.8(5) . .
O77 C78 C71 116.6(5) . .
C79 C78 C71 119.6(5) . .
C80 C79 C78 120.7(6) . .
C80 C79 H79 119.6 . .
C78 C79 H79 119.6 . .
C79 C80 C81 120.5(5) . .
C79 C80 H80 119.7 . .
C81 C80 H80 119.7 . .
C80 C81 O86 123.8(5) . .
C80 C81 C72 120.2(5) . .
O86 C81 C72 116.0(5) . .
C84 C83 H83A 109.5 . .
C84 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C84 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
O82 C84 C85 120.4(9) . .
O82 C84 C83 105.9(8) . .
C85 C84 C83 108.8(8) . .
O82 C84 H84 107.0 . .
C85 C84 H84 107.0 . .
C83 C84 H84 107.0 . .
O86 C85 C84 108.5(7) . .
O86 C85 H85A 110.0 . .
C84 C85 H85A 110.0 . .
O86 C85 H85B 110.0 . .
C84 C85 H85B 110.0 . .
H85A C85 H85B 108.4 . .
C81 O86 C85 118.4(6) . .
O1C C1C C2C 137.8(12) . .
O1C C1C C3C 127.4(11) . .
C2C C1C C3C 93.2(11) . .
C1C C2C H2C1 109.5 . .
C1C C2C H2C2 109.5 . .
H2C1 C2C H2C2 109.5 . .
C1C C2C H2C3 109.5 . .
H2C1 C2C H2C3 109.5 . .
H2C2 C2C H2C3 109.5 . .
C1C C3C H3C1 109.5 . .
C1C C3C H3C2 109.5 . .
H3C1 C3C H3C2 109.5 . .
C1C C3C H3C3 109.5 . .
H3C1 C3C H3C3 109.5 . .
H3C2 C3C H3C3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.397(10) .
O1 H1 0.8400 .
C2 C3 1.544(11) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.458(9) .
C3 H3 1.0000 .
C4 O5 1.443(8) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
O5 C6 1.382(7) .
C6 C7 1.383(9) .
C6 C15 1.403(8) .
C7 C8 1.377(9) .
C7 H7 0.9500 .
C8 C9 1.372(8) .
C8 H8 0.9500 .
C9 O14 1.372(13) .
C9 C16 1.389(8) .
O10 C12 1.408(9) .
O10 H10 0.8400 .
C11 C12 1.557(10) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.462(9) .
C12 H12 1.0000 .
C13 O14 1.429(7) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C15 C16 1.404(7) .
C15 C17 1.532(8) .
C16 C18 1.508(8) .
C17 N19 1.444(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 N22 1.478(6) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
N19 C24 1.360(7) .
N19 C20 1.447(7) .
C20 N22 1.463(7) .
C20 C21 1.516(8) .
C20 C28 1.566(7) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
N22 C25 1.344(7) .
O23 C24 1.226(6) .
C24 N27 1.381(6) .
C25 O26 1.222(6) .
C25 N30 1.388(6) .
C25 K1 3.447(6) 2_656
O26 K1 2.265(4) 2_656
O26 K1 2.578(4) .
N27 C31 1.462(6) .
N27 C28 1.476(6) .
C28 N30 1.458(6) .
C28 C29 1.515(7) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
N30 C32 1.439(6) .
C31 N33 1.452(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 N35 1.449(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
N33 C37 1.375(6) .
N33 C34 1.457(6) .
C34 N35 1.436(6) .
C34 C41 1.549(7) .
C34 H34 1.0000 .
N35 C38 1.362(6) .
O36 C37 1.231(6) .
C37 N40 1.365(7) .
C38 O39 1.230(5) .
C38 N42 1.366(6) .
C38 K1 3.351(6) .
O39 K1 2.220(5) .
O39 K1 2.520(5) 2_656
N40 C41 1.441(6) .
N40 C43 1.454(6) .
C41 N42 1.457(6) .
C41 H41 1.0000 .
N42 C44 1.442(6) .
C43 N45 1.438(6) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 N47 1.443(6) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
N45 C49 1.371(7) .
N45 C46 1.453(6) .
C46 N47 1.444(6) .
C46 C53 1.555(7) .
C46 H46 1.0000 .
N47 C50 1.364(6) .
O48 C49 1.216(6) .
C49 N52 1.364(7) .
C50 O51 1.220(5) .
C50 N54 1.376(6) .
N52 C53 1.444(6) .
N52 C55 1.446(6) .
C53 N54 1.438(6) .
C53 H53 1.0000 .
N54 C56 1.452(6) .
C55 N57 1.436(6) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 N60 1.445(6) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
N57 C62 1.357(6) .
N57 C58 1.471(6) .
C58 N60 1.478(6) .
C58 C59 1.518(7) .
C58 C66 1.565(7) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
N60 C63 1.369(6) .
O61 C62 1.235(6) .
C62 N65 1.359(6) .
C63 O64 1.228(5) .
C63 N68 1.365(6) .
N65 C69 1.453(6) .
N65 C66 1.463(6) .
C66 N68 1.463(6) .
C66 C67 1.529(7) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
N68 C70 1.452(6) .
C69 C71 1.524(7) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C72 1.518(7) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.397(7) .
C71 C78 1.404(8) .
C72 C81 1.407(7) .
O73 C75 1.408(10) .
O73 H73 0.8400 .
C74 C75 1.550(11) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C76 1.468(9) .
C75 H75 1.0000 .
C76 O77 1.448(8) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
O77 C78 1.367(6) .
C78 C79 1.385(7) .
C79 C80 1.372(8) .
C79 H79 0.9500 .
C80 C81 1.379(8) .
C80 H80 0.9500 .
C81 O86 1.379(7) .
O82 C84 1.382(9) .
C83 C84 1.560(9) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 C85 1.446(8) .
C84 H84 1.0000 .
C85 O86 1.446(6) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C1C O1C 1.298(10) .
C1C C2C 1.476(11) .
C1C C3C 1.511(11) .
C2C H2C1 0.9800 .
C2C H2C2 0.9800 .
C2C H2C3 0.9800 .
C3C H3C1 0.9800 .
C3C H3C2 0.9800 .
C3C H3C3 0.9800 .
K1 O26 2.265(4) 2_656
K1 O1W 2.379(8) .
K1 O3W 2.384(16) 2_656
K1 O4W 2.39(2) 2_656
K1 O2W 2.441(8) .
K1 O39 2.520(5) 2_656
K1 O1W 2.531(8) 2_656
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
O1 C3 C4 O5 -51.0(14)
C2 C3 C4 O5 63.0(13)
C3 C4 O5 C6 177.6(8)
C4 O5 C6 C7 3.0(9)
C4 O5 C6 C15 -173.2(7)
O5 C6 C7 C8 -178.0(6)
C15 C6 C7 C8 -1.9(9)
C6 C7 C8 C9 1.5(9)
C7 C8 C9 O14 -175.1(7)
C7 C8 C9 C16 -0.8(9)
O10 C12 C13 O14 172.2(11)
C11 C12 C13 O14 -76.1(14)
C8 C9 O14 C13 -64.2(11)
C16 C9 O14 C13 121.7(9)
C12 C13 O14 C9 -86.4(14)
O5 C6 C15 C16 177.9(5)
C7 C6 C15 C16 1.6(9)
O5 C6 C15 C17 1.1(8)
C7 C6 C15 C17 -175.1(5)
O14 C9 C16 C15 174.1(7)
C8 C9 C16 C15 0.5(9)
O14 C9 C16 C18 -10.7(10)
C8 C9 C16 C18 175.6(6)
C6 C15 C16 C9 -0.9(8)
C17 C15 C16 C9 175.7(5)
C6 C15 C16 C18 -175.8(6)
C17 C15 C16 C18 0.8(8)
C6 C15 C17 N19 -130.6(6)
C16 C15 C17 N19 52.8(8)
C9 C16 C18 N22 132.1(6)
C15 C16 C18 N22 -53.0(8)
C15 C17 N19 C24 72.9(7)
C15 C17 N19 C20 -74.3(7)
C24 N19 C20 N22 -86.9(5)
C17 N19 C20 N22 63.1(7)
C24 N19 C20 C21 146.5(5)
C17 N19 C20 C21 -63.5(7)
C24 N19 C20 C28 20.7(6)
C17 N19 C20 C28 170.8(5)
N19 C20 N22 C25 126.1(5)
C21 C20 N22 C25 -106.7(5)
C28 C20 N22 C25 17.0(6)
N19 C20 N22 C18 -64.1(7)
C21 C20 N22 C18 63.2(7)
C28 C20 N22 C18 -173.2(5)
C16 C18 N22 C25 -115.7(6)
C16 C18 N22 C20 75.5(8)
C17 N19 C24 O23 19.0(8)
C20 N19 C24 O23 169.8(5)
C17 N19 C24 N27 -163.1(4)
C20 N19 C24 N27 -12.2(6)
C20 N22 C25 O26 175.1(5)
C18 N22 C25 O26 5.4(9)
C20 N22 C25 N30 -4.1(6)
C18 N22 C25 N30 -173.8(5)
O23 C24 N27 C31 16.4(8)
N19 C24 N27 C31 -161.6(4)
O23 C24 N27 C28 175.4(5)
N19 C24 N27 C28 -2.6(6)
C24 N27 C28 N30 122.3(4)
C31 N27 C28 N30 -79.9(6)
C24 N27 C28 C29 -109.7(5)
C31 N27 C28 C29 48.1(6)
C24 N27 C28 C20 14.6(5)
C31 N27 C28 C20 172.4(4)
N19 C20 C28 N30 -136.7(4)
N22 C20 C28 N30 -22.1(5)
C21 C20 C28 N30 99.1(5)
N19 C20 C28 N27 -20.5(5)
N22 C20 C28 N27 94.1(4)
C21 C20 C28 N27 -144.8(5)
N19 C20 C28 C29 101.6(5)
N22 C20 C28 C29 -143.8(5)
C21 C20 C28 C29 -22.7(7)
O26 C25 N30 C32 1.9(7)
N22 C25 N30 C32 -178.9(4)
O26 C25 N30 C28 168.5(5)
N22 C25 N30 C28 -12.3(6)
N27 C28 N30 C25 -85.6(5)
C29 C28 N30 C25 146.2(5)
C20 C28 N30 C25 21.8(5)
N27 C28 N30 C32 80.3(6)
C29 C28 N30 C32 -47.9(7)
C20 C28 N30 C32 -172.3(4)
C24 N27 C31 N33 -121.1(5)
C28 N27 C31 N33 83.1(6)
C25 N30 C32 N35 82.6(5)
C28 N30 C32 N35 -81.9(6)
N27 C31 N33 C37 125.4(5)
N27 C31 N33 C34 -84.6(6)
C37 N33 C34 N35 -121.2(4)
C31 N33 C34 N35 86.4(5)
C37 N33 C34 C41 -10.2(5)
C31 N33 C34 C41 -162.6(4)
N33 C34 N35 C38 104.8(5)
C41 C34 N35 C38 -5.7(5)
N33 C34 N35 C32 -84.4(5)
C41 C34 N35 C32 165.1(4)
N30 C32 N35 C38 -108.9(5)
N30 C32 N35 C34 81.2(5)
C31 N33 C37 O36 -19.5(8)
C34 N33 C37 O36 -172.3(5)
C31 N33 C37 N40 160.5(4)
C34 N33 C37 N40 7.7(5)
C34 N35 C38 O39 179.2(5)
C32 N35 C38 O39 8.3(8)
C34 N35 C38 N42 1.2(6)
C32 N35 C38 N42 -169.7(4)
O36 C37 N40 C41 178.6(5)
N33 C37 N40 C41 -1.4(5)
O36 C37 N40 C43 9.5(8)
N33 C37 N40 C43 -170.5(4)
C37 N40 C41 N42 106.4(5)
C43 N40 C41 N42 -84.7(6)
C37 N40 C41 C34 -4.8(5)
C43 N40 C41 C34 164.2(4)
N35 C34 C41 N40 126.9(4)
N33 C34 C41 N40 8.6(4)
N35 C34 C41 N42 7.6(5)
N33 C34 C41 N42 -110.7(4)
O39 C38 N42 C44 -10.6(8)
N35 C38 N42 C44 167.4(4)
O39 C38 N42 C41 -173.7(5)
N35 C38 N42 C41 4.4(6)
N40 C41 N42 C38 -119.5(5)
C34 C41 N42 C38 -7.6(5)
N40 C41 N42 C44 77.5(6)
C34 C41 N42 C44 -170.6(4)
C37 N40 C43 N45 -104.1(5)
C41 N40 C43 N45 88.2(6)
C38 N42 C44 N47 117.2(5)
C41 N42 C44 N47 -81.6(6)
N40 C43 N45 C49 115.9(6)
N40 C43 N45 C46 -81.0(6)
C49 N45 C46 N47 -117.0(5)
C43 N45 C46 N47 78.4(6)
C49 N45 C46 C53 -5.5(5)
C43 N45 C46 C53 -170.1(4)
N42 C44 N47 C50 -112.7(5)
N42 C44 N47 C46 89.2(6)
N45 C46 N47 C50 115.0(5)
C53 C46 N47 C50 3.7(5)
N45 C46 N47 C44 -85.0(6)
C53 C46 N47 C44 163.7(4)
C43 N45 C49 O48 -7.5(9)
C46 N45 C49 O48 -172.3(6)
C43 N45 C49 N52 171.3(5)
C46 N45 C49 N52 6.5(6)
C44 N47 C50 O51 12.0(7)
C46 N47 C50 O51 172.2(4)
C44 N47 C50 N54 -168.1(4)
C46 N47 C50 N54 -7.8(5)
O48 C49 N52 C53 174.0(6)
N45 C49 N52 C53 -4.7(6)
O48 C49 N52 C55 2.4(10)
N45 C49 N52 C55 -176.4(5)
C49 N52 C53 N54 112.9(5)
C55 N52 C53 N54 -75.6(6)
C49 N52 C53 C46 1.3(6)
C55 N52 C53 C46 172.8(4)
N47 C46 C53 N54 1.6(5)
N45 C46 C53 N54 -117.6(4)
N47 C46 C53 N52 121.6(4)
N45 C46 C53 N52 2.4(5)
O51 C50 N54 C53 -171.0(4)
N47 C50 N54 C53 9.0(5)
O51 C50 N54 C56 -15.1(7)
N47 C50 N54 C56 165.0(4)
N52 C53 N54 C50 -118.0(5)
C46 C53 N54 C50 -6.4(5)
N52 C53 N54 C56 86.5(5)
C46 C53 N54 C56 -162.0(4)
C49 N52 C55 N57 -111.4(6)
C53 N52 C55 N57 77.9(7)
C50 N54 C56 N60 116.5(5)
C53 N54 C56 N60 -90.0(5)
N52 C55 N57 C62 95.0(5)
N52 C55 N57 C58 -89.8(6)
C62 N57 C58 N60 -103.0(5)
C55 N57 C58 N60 81.5(5)
C62 N57 C58 C59 131.1(4)
C55 N57 C58 C59 -44.5(6)
C62 N57 C58 C66 5.8(5)
C55 N57 C58 C66 -169.7(4)
N54 C56 N60 C63 -101.3(5)
N54 C56 N60 C58 80.0(6)
N57 C58 N60 C63 110.0(5)
C59 C58 N60 C63 -124.0(5)
C66 C58 N60 C63 0.8(5)
N57 C58 N60 C56 -71.2(6)
C59 C58 N60 C56 54.7(6)
C66 C58 N60 C56 179.5(4)
C55 N57 C62 O61 -6.7(7)
C58 N57 C62 O61 177.4(4)
C55 N57 C62 N65 171.1(4)
C58 N57 C62 N65 -4.7(5)
C56 N60 C63 O64 2.3(8)
C58 N60 C63 O64 -178.9(5)
C56 N60 C63 N68 -174.7(4)
C58 N60 C63 N68 4.1(6)
O61 C62 N65 C69 -12.5(7)
N57 C62 N65 C69 169.6(4)
O61 C62 N65 C66 179.2(4)
N57 C62 N65 C66 1.3(5)
C62 N65 C66 N68 112.7(4)
C69 N65 C66 N68 -55.6(6)
C62 N65 C66 C67 -122.7(4)
C69 N65 C66 C67 68.9(6)
C62 N65 C66 C58 2.3(5)
C69 N65 C66 C58 -166.0(4)
N57 C58 C66 N65 -4.6(4)
N60 C58 C66 N65 111.5(4)
C59 C58 C66 N65 -126.8(4)
N57 C58 C66 N68 -121.0(4)
N60 C58 C66 N68 -4.9(5)
C59 C58 C66 N68 116.8(4)
N57 C58 C66 C67 117.7(4)
N60 C58 C66 C67 -126.3(4)
C59 C58 C66 C67 -4.5(6)
O64 C63 N68 C70 19.1(8)
N60 C63 N68 C70 -163.9(4)
O64 C63 N68 C66 175.3(5)
N60 C63 N68 C66 -7.7(6)
N65 C66 N68 C63 -102.0(5)
C67 C66 N68 C63 132.8(4)
C58 C66 N68 C63 7.9(5)
N65 C66 N68 C70 53.6(6)
C67 C66 N68 C70 -71.7(6)
C58 C66 N68 C70 163.4(4)
C62 N65 C69 C71 -87.8(6)
C66 N65 C69 C71 79.3(6)
C63 N68 C70 C72 76.8(6)
C66 N68 C70 C72 -76.8(6)
N65 C69 C71 C72 -60.8(7)
N65 C69 C71 C78 118.6(5)
C78 C71 C72 C81 -0.3(8)
C69 C71 C72 C81 179.1(5)
C78 C71 C72 C70 179.7(5)
C69 C71 C72 C70 -0.9(7)
N68 C70 C72 C71 62.1(6)
N68 C70 C72 C81 -117.9(5)
O73 C75 C76 O77 -75(2)
C74 C75 C76 O77 168.1(17)
C75 C76 O77 C78 -170.5(10)
C76 O77 C78 C79 -6.2(15)
C76 O77 C78 C71 174.3(14)
C72 C71 C78 O77 179.9(5)
C69 C71 C78 O77 0.5(8)
C72 C71 C78 C79 0.3(8)
C69 C71 C78 C79 -179.1(5)
O77 C78 C79 C80 180.0(5)
C71 C78 C79 C80 -0.5(9)
C78 C79 C80 C81 0.7(9)
C79 C80 C81 O86 -178.7(5)
C79 C80 C81 C72 -0.8(9)
C71 C72 C81 C80 0.6(8)
C70 C72 C81 C80 -179.4(5)
C71 C72 C81 O86 178.6(5)
C70 C72 C81 O86 -1.4(7)
O82 C84 C85 O86 54.2(14)
C83 C84 C85 O86 176.5(10)
C80 C81 O86 C85 -19.2(9)
C72 C81 O86 C85 162.8(7)
C84 C85 O86 C81 -136.5(8)
