 
data_CH457_p21n
 
_audit_creation_method            'SHELXL-2019/1'
_shelx_SHELXL_version_number      '2019/1'
_chemical_name_systematic
;
 [K(18-crown-6)]][I2OP{N[3,5-C6H2(iPr)3]2C6H3}]*hex
;
_publ_contact_author
;
 Prof. J. M. Goicoechea           
 Department of Chemistry
 Indiana University 
 800 East Kirkwood Ave.
 Bloomington, IN
 47401
 USA
;   
_publ_contact_author_phone      '+1 (812) 322-3727'
_contact_author_fax             '+1 (812) 855-8300'
_publ_contact_author_email      'jgoicoec@iu.edu'
_chemical_name_common           .
_chemical_melting_point         .
_chemical_formula_moiety        
_chemical_formula_moiety          
 'C12 H24 K O6, C78 H101 I2 N O P, C6 H14' 
_chemical_formula_sum
 'C96 H139 I2 K N O7 P' 
_chemical_formula_weight          1742.94

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'
 'N'  'N'   0.0311   0.0180
 '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'
 'P'  'P'   0.2955   0.4335
 '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'
 'I'  'I'  -0.3257   6.8362
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/n'
_space_group_name_Hall            '-P 2yn'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    22.1567(6)
_cell_length_b                    12.4108(4)
_cell_length_c                    36.1453(11)
_cell_angle_alpha                 90
_cell_angle_beta                  103.880(3)
_cell_angle_gamma                 90
_cell_volume                      9649.1(5)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     26503
_cell_measurement_theta_min       3.7290
_cell_measurement_theta_max       75.8390
 
_exptl_crystal_description        'plate'
_exptl_crystal_colour             'colourless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.200          
_exptl_crystal_F_000              3672
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.220
_exptl_crystal_size_mid           0.060
_exptl_crystal_size_min           0.020
_exptl_absorpt_coefficient_mu     6.040
_shelx_estimated_absorpt_T_min    0.350
_shelx_estimated_absorpt_T_max    0.889
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.65702
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    .

_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    'micro-focus sealed X-ray tube'
_diffrn_source_type               'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method        'ω scans'
_diffrn_detector                  'CCD plate'
_diffrn_detector_type             Atlas
_diffrn_detector_area_resol_mean  10.5035
_diffrn_reflns_number             157402
_diffrn_reflns_av_unetI/netI      0.0680
_diffrn_reflns_av_R_equivalents   0.1713
_diffrn_reflns_limit_h_min        -26
_diffrn_reflns_limit_h_max        26
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -42
_diffrn_reflns_limit_l_max        40
_diffrn_reflns_theta_min          3.778
_diffrn_reflns_theta_max          66.498
_diffrn_reflns_theta_full         66.498
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              17019
_reflns_number_gt                 12672
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_cell_refinement        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction         'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1230P)²+15.3143P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          17019
_refine_ls_number_parameters      1033
_refine_ls_number_restraints      1090
_refine_ls_R_factor_all           0.1006
_refine_ls_R_factor_gt            0.0782
_refine_ls_wR_factor_ref          0.2264
_refine_ls_wR_factor_gt           0.2096
_refine_ls_goodness_of_fit_ref    1.040
_refine_ls_restrained_S_all       1.024
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
I1 I 0.19030(12) 0.1081(2) 0.18180(5) 0.0403(3) Uani 0.679(3) 1 d D . P A 1
I2 I 0.31104(5) 0.29142(17) 0.15557(3) 0.0615(4) Uani 0.679(3) 1 d D . P A 1
P1 P 0.23857(13) 0.1383(3) 0.12643(8) 0.0380(6) Uani 0.679(3) 1 d D . P A 1
O1 O 0.2736(4) 0.0386(6) 0.1272(3) 0.059(2) Uani 0.679(3) 1 d D . P A 1
I1A I 0.1847(3) 0.1066(5) 0.18894(12) 0.0403(3) Uani 0.321(3) 1 d D . P A 2
I2A I 0.31730(12) 0.2417(3) 0.15295(8) 0.0615(4) Uani 0.321(3) 1 d D . P A 2
P1A P 0.2247(3) 0.1210(7) 0.12893(18) 0.0380(6) Uani 0.321(3) 1 d D . P A 2
O1A O 0.2492(9) 0.0150(12) 0.1230(7) 0.059(2) Uani 0.321(3) 1 d D . P A 2
N1 N 0.1872(2) 0.1788(4) 0.09180(12) 0.0331(9) Uani 1 1 d D . . . .
C1 C 0.1639(2) 0.2835(4) 0.08814(14) 0.0310(10) Uani 1 1 d . . . . .
C2 C 0.1099(2) 0.3119(4) 0.10009(14) 0.0307(10) Uani 1 1 d . . . . .
C3 C 0.0910(3) 0.4204(4) 0.09810(16) 0.0358(11) Uani 1 1 d . . . . .
H3 H 0.055460 0.440479 0.106847 0.043 Uiso 1 1 calc R U . . .
C4 C 0.1236(3) 0.4983(4) 0.08357(17) 0.0385(12) Uani 1 1 d . . . . .
H4 H 0.111829 0.571823 0.083852 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1726(2) 0.4702(4) 0.06884(17) 0.0366(11) Uani 1 1 d . . . . .
H5 H 0.192673 0.524010 0.057401 0.044 Uiso 1 1 calc R U . . .
C6 C 0.1942(2) 0.3632(4) 0.07019(15) 0.0329(10) Uani 1 1 d . . . . .
C7 C 0.0677(2) 0.2321(4) 0.11170(15) 0.0318(10) Uani 1 1 d . . . . .
C8 C 0.0502(3) 0.1373(4) 0.09134(15) 0.0328(11) Uani 1 1 d . . . . .
H8 H 0.069025 0.118782 0.071194 0.039 Uiso 1 1 calc R U . . .
C9 C 0.0058(2) 0.0694(4) 0.10007(15) 0.0324(10) Uani 1 1 d . . . . .
C10 C -0.0208(3) 0.0964(4) 0.13053(16) 0.0359(11) Uani 1 1 d . . . . .
H10 H -0.050972 0.050067 0.136824 0.043 Uiso 1 1 calc R U . . .
C11 C -0.0035(3) 0.1893(5) 0.15138(15) 0.0375(11) Uani 1 1 d . . . . .
C12 C 0.0400(3) 0.2562(4) 0.14177(16) 0.0367(11) Uani 1 1 d . . . . .
H12 H 0.051676 0.320450 0.155965 0.044 Uiso 1 1 calc R U . . .
C13 C -0.0140(2) -0.0303(4) 0.07712(14) 0.0301(10) Uani 1 1 d . . . . .
C14 C -0.0590(2) -0.0259(4) 0.04255(15) 0.0305(10) Uani 1 1 d . . . . .
C15 C -0.0734(2) -0.1197(4) 0.02102(16) 0.0334(11) Uani 1 1 d . . . . .
H15 H -0.103158 -0.116482 -0.002748 0.040 Uiso 1 1 calc R U . . .
C16 C -0.0454(3) -0.2176(4) 0.03339(16) 0.0359(11) Uani 1 1 d . . . . .
C17 C -0.0021(3) -0.2206(4) 0.06827(16) 0.0373(12) Uani 1 1 d . . . . .
H17 H 0.016735 -0.287341 0.077347 0.045 Uiso 1 1 calc R U . . .
C18 C 0.0141(3) -0.1297(4) 0.08992(15) 0.0340(11) Uani 1 1 d . . . . .
C19 C -0.0947(3) 0.0784(4) 0.02938(16) 0.0365(11) Uani 1 1 d . . . . .
H19 H -0.067617 0.139577 0.041434 0.044 Uiso 1 1 calc R U . . .
C20 C -0.1527(3) 0.0827(5) 0.0439(2) 0.0474(14) Uani 1 1 d . . . . .
H20A H -0.174613 0.150541 0.035895 0.071 Uiso 1 1 calc R U . . .
H20B H -0.141684 0.078312 0.071740 0.071 Uiso 1 1 calc R U . . .
H20C H -0.179738 0.022003 0.033378 0.071 Uiso 1 1 calc R U . . .
C21 C -0.1085(3) 0.0948(5) -0.01379(18) 0.0459(14) Uani 1 1 d . . . . .
H21A H -0.135143 0.036214 -0.026592 0.069 Uiso 1 1 calc R U . . .
H21B H -0.069391 0.094727 -0.021986 0.069 Uiso 1 1 calc R U . . .
H21C H -0.129709 0.163873 -0.020453 0.069 Uiso 1 1 calc R U . . .
C22 C -0.0586(3) -0.3175(4) 0.00824(16) 0.0382(12) Uani 1 1 d . . . . .
H22 H -0.092727 -0.298847 -0.014456 0.046 Uiso 1 1 calc R U . . .
C23 C -0.0025(3) -0.3502(5) -0.00621(18) 0.0437(13) Uani 1 1 d . . . . .
H23A H 0.009395 -0.290738 -0.020813 0.066 Uiso 1 1 calc R U . . .
H23B H -0.012865 -0.413705 -0.022639 0.066 Uiso 1 1 calc R U . . .
H23C H 0.032120 -0.367414 0.015457 0.066 Uiso 1 1 calc R U . . .
C24 C -0.0819(3) -0.4108(5) 0.0291(2) 0.0502(15) Uani 1 1 d . . . . .
H24A H -0.090989 -0.473386 0.012203 0.075 Uiso 1 1 calc R U . . .
H24B H -0.119733 -0.388545 0.036596 0.075 Uiso 1 1 calc R U . . .
H24C H -0.049756 -0.429793 0.051943 0.075 Uiso 1 1 calc R U . . .
C25 C 0.0644(3) -0.1381(5) 0.12744(17) 0.0466(14) Uani 1 1 d . . . . .
H25 H 0.064638 -0.068612 0.141497 0.056 Uiso 1 1 calc R U . . .
C26 C 0.0520(5) -0.2276(7) 0.1529(2) 0.077(2) Uani 1 1 d . . . . .
H26A H 0.056261 -0.297350 0.141046 0.116 Uiso 1 1 calc R U . . .
H26B H 0.009720 -0.220487 0.156489 0.116 Uiso 1 1 calc R U . . .
H26C H 0.081961 -0.223198 0.177660 0.116 Uiso 1 1 calc R U . . .
C27 C 0.1278(3) -0.1505(7) 0.1181(2) 0.0585(17) Uani 1 1 d . . . . .
H27A H 0.160401 -0.153006 0.141804 0.088 Uiso 1 1 calc R U . . .
H27B H 0.135140 -0.089154 0.102683 0.088 Uiso 1 1 calc R U . . .
H27C H 0.128488 -0.217440 0.103793 0.088 Uiso 1 1 calc R U . . .
C28 C -0.0347(3) 0.2195(5) 0.18262(17) 0.0453(13) Uani 1 1 d . . . . .
C29 C -0.0835(4) 0.2911(6) 0.1745(2) 0.0570(16) Uani 1 1 d . . . . .
C30 C -0.1125(5) 0.3187(8) 0.2038(3) 0.084(3) Uani 1 1 d . . . . .
H30 H -0.146892 0.366711 0.198515 0.101 Uiso 1 1 calc R U . . .
C31 C -0.0915(5) 0.2769(9) 0.2402(2) 0.081(2) Uani 1 1 d . . . . .
C32 C -0.0443(4) 0.2046(8) 0.2471(2) 0.072(2) Uani 1 1 d . . . . .
H32 H -0.031672 0.172928 0.271719 0.086 Uiso 1 1 calc R U . . .
C33 C -0.0140(4) 0.1760(6) 0.21936(18) 0.0551(15) Uani 1 1 d . . . . .
C34 C -0.1060(4) 0.3421(7) 0.1353(2) 0.0661(19) Uani 1 1 d . . . . .
H34 H -0.085674 0.302684 0.117463 0.079 Uiso 1 1 calc R U . . .
C35 C -0.1751(5) 0.3365(9) 0.1191(3) 0.085(3) Uani 1 1 d . . . . .
H35A H -0.188701 0.261225 0.118213 0.128 Uiso 1 1 calc R U . . .
H35B H -0.185224 0.366653 0.093316 0.128 Uiso 1 1 calc R U . . .
H35C H -0.196340 0.378032 0.135285 0.128 Uiso 1 1 calc R U . . .
C36 C -0.0855(5) 0.4611(8) 0.1360(3) 0.088(3) Uani 1 1 d . . . . .
H36A H -0.100271 0.499945 0.155718 0.132 Uiso 1 1 calc R U . . .
H36B H -0.103234 0.493970 0.111090 0.132 Uiso 1 1 calc R U . . .
H36C H -0.040059 0.464865 0.141522 0.132 Uiso 1 1 calc R U . . .
C37 C -0.1258(7) 0.3059(12) 0.2722(3) 0.115(4) Uani 1 1 d . . . . .
H37 H -0.097077 0.283959 0.296811 0.138 Uiso 1 1 calc R U . . .
C38 C -0.1823(8) 0.2360(15) 0.2676(5) 0.150(5) Uani 1 1 d . U . . .
H38A H -0.200134 0.245087 0.289694 0.224 Uiso 1 1 calc R U . . .
H38B H -0.170525 0.160474 0.265662 0.224 Uiso 1 1 calc R U . . .
H38C H -0.213022 0.256836 0.244380 0.224 Uiso 1 1 calc R U . . .
C39 C -0.1336(7) 0.4265(13) 0.2746(4) 0.125(4) Uani 1 1 d . U . . .
H39A H -0.162581 0.452175 0.251312 0.188 Uiso 1 1 calc R U . . .
H39B H -0.093224 0.461801 0.277189 0.188 Uiso 1 1 calc R U . . .
H39C H -0.150090 0.443809 0.296701 0.188 Uiso 1 1 calc R U . . .
C40 C 0.0392(4) 0.0946(8) 0.2290(2) 0.070(2) Uani 1 1 d . . . . .
H40 H 0.058438 0.091284 0.206647 0.084 Uiso 1 1 calc R U . . .
C41 C 0.0161(6) -0.0182(9) 0.2349(4) 0.102(3) Uani 1 1 d . . . . .
H41A H 0.049452 -0.070401 0.235465 0.153 Uiso 1 1 calc R U . . .
H41B H -0.019605 -0.035847 0.213878 0.153 Uiso 1 1 calc R U . . .
H41C H 0.003443 -0.020832 0.259047 0.153 Uiso 1 1 calc R U . . .
C42 C 0.0894(5) 0.1300(12) 0.2632(3) 0.106(4) Uani 1 1 d . . . . .
H42A H 0.099819 0.205768 0.260195 0.159 Uiso 1 1 calc R U . . .
H42B H 0.126563 0.085476 0.265142 0.159 Uiso 1 1 calc R U . . .
H42C H 0.074322 0.121771 0.286417 0.159 Uiso 1 1 calc R U . . .
C43 C 0.2448(2) 0.3399(4) 0.05126(16) 0.0334(10) Uani 1 1 d . . . . .
C44 C 0.2414(2) 0.2573(4) 0.02452(16) 0.0322(10) Uani 1 1 d . . . . .
H44 H 0.207315 0.208739 0.020157 0.039 Uiso 1 1 calc R U . . .
C45 C 0.2869(3) 0.2447(4) 0.00414(16) 0.0342(11) Uani 1 1 d . . . . .
C46 C 0.3370(3) 0.3156(4) 0.01105(17) 0.0372(11) Uani 1 1 d . . . . .
H46 H 0.368099 0.307732 -0.002835 0.045 Uiso 1 1 calc R U . . .
C47 C 0.3426(3) 0.3982(4) 0.03803(17) 0.0367(11) Uani 1 1 d . . . . .
C49 C 0.2847(3) 0.1581(4) -0.02533(17) 0.0351(11) Uani 1 1 d . . . . .
C48 C 0.2962(3) 0.4088(4) 0.05744(17) 0.0363(11) Uani 1 1 d . . . . .
H48 H 0.299315 0.465074 0.075635 0.044 Uiso 1 1 calc R U . . .
C50 C 0.2531(3) 0.1735(5) -0.06359(17) 0.0392(12) Uani 1 1 d . . . . .
C51 C 0.2587(3) 0.0979(5) -0.09077(19) 0.0449(13) Uani 1 1 d . . . . .
H51 H 0.237862 0.110231 -0.116630 0.054 Uiso 1 1 calc R U . . .
C52 C 0.2936(3) 0.0049(5) -0.08145(18) 0.0430(13) Uani 1 1 d . . . . .
C53 C 0.3223(3) -0.0119(4) -0.04326(18) 0.0417(12) Uani 1 1 d . . . . .
H53 H 0.344792 -0.076876 -0.036210 0.050 Uiso 1 1 calc R U . . .
C54 C 0.3193(3) 0.0627(4) -0.01486(18) 0.0397(12) Uani 1 1 d . . . . .
C55 C 0.2134(3) 0.2738(5) -0.07597(19) 0.0483(14) Uani 1 1 d . . . . .
H55 H 0.208091 0.311254 -0.052481 0.058 Uiso 1 1 calc R U . . .
C56 C 0.1491(3) 0.2429(6) -0.0996(2) 0.0563(16) Uani 1 1 d . . . . .
H56A H 0.152992 0.208347 -0.123296 0.085 Uiso 1 1 calc R U . . .
H56B H 0.123401 0.307724 -0.105605 0.085 Uiso 1 1 calc R U . . .
H56C H 0.129598 0.192658 -0.085054 0.085 Uiso 1 1 calc R U . . .
C57 C 0.2456(4) 0.3516(6) -0.0977(3) 0.068(2) Uani 1 1 d . . . . .
H57A H 0.285809 0.373083 -0.081398 0.102 Uiso 1 1 calc R U . . .
H57B H 0.219495 0.415616 -0.104922 0.102 Uiso 1 1 calc R U . . .
H57C H 0.252043 0.316238 -0.120649 0.102 Uiso 1 1 calc R U . . .
C58 C 0.3033(4) -0.0766(6) -0.1114(2) 0.0593(17) Uani 1 1 d . . . . .
H58 H 0.300570 -0.150192 -0.100621 0.071 Uiso 1 1 calc R U . . .
C59 C 0.2533(5) -0.0697(7) -0.1485(2) 0.081(3) Uani 1 1 d . . . . .
H59A H 0.212301 -0.064415 -0.142775 0.122 Uiso 1 1 calc R U . . .
H59B H 0.254835 -0.134344 -0.163780 0.122 Uiso 1 1 calc R U . . .
H59C H 0.260477 -0.005770 -0.162762 0.122 Uiso 1 1 calc R U . . .
C60 C 0.3686(5) -0.0643(9) -0.1176(3) 0.085(3) Uani 1 1 d . . . . .
H60A H 0.372307 0.005662 -0.129414 0.127 Uiso 1 1 calc R U . . .
H60B H 0.376516 -0.122062 -0.134337 0.127 Uiso 1 1 calc R U . . .
H60C H 0.399122 -0.068719 -0.093015 0.127 Uiso 1 1 calc R U . . .
C61 C 0.3502(3) 0.0413(5) 0.02658(19) 0.0510(15) Uani 1 1 d . . . . .
H61 H 0.360943 0.112375 0.039532 0.061 Uiso 1 1 calc R U . . .
C63 C 0.4100(4) -0.0239(7) 0.0318(3) 0.071(2) Uani 1 1 d . . . . .
H63A H 0.399770 -0.099376 0.025116 0.107 Uiso 1 1 calc R U . . .
H63B H 0.433608 -0.019423 0.058397 0.107 Uiso 1 1 calc R U . . .
H63C H 0.435154 0.005120 0.015168 0.107 Uiso 1 1 calc R U . . .
C62 C 0.3037(4) -0.0163(7) 0.0456(2) 0.0655(19) Uani 1 1 d . . . . .
H62A H 0.265589 0.026603 0.041860 0.098 Uiso 1 1 calc R U . . .
H62B H 0.322235 -0.024603 0.072879 0.098 Uiso 1 1 calc R U . . .
H62C H 0.293741 -0.087484 0.033953 0.098 Uiso 1 1 calc R U . . .
C64 C 0.3972(3) 0.4741(4) 0.04473(18) 0.0384(11) Uani 1 1 d . . . . .
C65 C 0.3981(3) 0.5611(5) 0.01986(18) 0.0411(12) Uani 1 1 d . . . . .
C66 C 0.4498(3) 0.6285(5) 0.0274(2) 0.0457(13) Uani 1 1 d . . . . .
H66 H 0.450093 0.688558 0.011185 0.055 Uiso 1 1 calc R U . . .
C67 C 0.5007(3) 0.6121(5) 0.0576(2) 0.0435(13) Uani 1 1 d . . . . .
C68 C 0.4990(3) 0.5269(5) 0.0814(2) 0.0466(14) Uani 1 1 d . . . . .
H68 H 0.533570 0.514822 0.102353 0.056 Uiso 1 1 calc R U . . .
C69 C 0.4479(3) 0.4568(5) 0.07591(19) 0.0441(13) Uani 1 1 d . . . . .
C70 C 0.3429(3) 0.5837(5) -0.01313(19) 0.0472(14) Uani 1 1 d . . . . .
H70 H 0.320029 0.514178 -0.019709 0.057 Uiso 1 1 calc R U . . .
C72 C 0.2985(4) 0.6620(7) -0.0016(2) 0.0634(18) Uani 1 1 d . . . . .
H72A H 0.290792 0.639757 0.022812 0.095 Uiso 1 1 calc R U . . .
H72B H 0.259244 0.662751 -0.021139 0.095 Uiso 1 1 calc R U . . .
H72C H 0.316808 0.734345 0.000835 0.095 Uiso 1 1 calc R U . . .
C71 C 0.3614(4) 0.6228(6) -0.0491(2) 0.0613(18) Uani 1 1 d . . . . .
H71A H 0.381903 0.693022 -0.044111 0.092 Uiso 1 1 calc R U . . .
H71B H 0.324072 0.629541 -0.069959 0.092 Uiso 1 1 calc R U . . .
H71C H 0.389922 0.570739 -0.056145 0.092 Uiso 1 1 calc R U . . .
C73 C 0.5591(3) 0.6837(5) 0.0636(2) 0.0542(16) Uani 1 1 d . . . . .
H73 H 0.590385 0.642873 0.053308 0.065 Uiso 1 1 calc R U . . .
C74 C 0.5483(3) 0.7902(5) 0.0421(3) 0.063(2) Uani 1 1 d . . . . .
H74A H 0.532987 0.776057 0.014765 0.095 Uiso 1 1 calc R U . . .
H74B H 0.587465 0.830384 0.046468 0.095 Uiso 1 1 calc R U . . .
H74C H 0.517466 0.832792 0.051154 0.095 Uiso 1 1 calc R U . . .
C75 C 0.5891(4) 0.7048(7) 0.1063(3) 0.075(2) Uani 1 1 d . . . . .
H75A H 0.558175 0.736304 0.118392 0.113 Uiso 1 1 calc R U . . .
H75B H 0.624089 0.754775 0.108554 0.113 Uiso 1 1 calc R U . . .
H75C H 0.604178 0.636644 0.118841 0.113 Uiso 1 1 calc R U . . .
C76 C 0.4502(3) 0.3611(6) 0.1027(2) 0.0583(17) Uani 1 1 d . . . . .
H76 H 0.407318 0.330256 0.097957 0.070 Uiso 1 1 calc R U . . .
C77 C 0.4927(5) 0.2745(8) 0.0925(3) 0.088(3) Uani 1 1 d . . . . .
H77A H 0.535206 0.302611 0.096946 0.132 Uiso 1 1 calc R U . . .
H77B H 0.477816 0.254562 0.065666 0.132 Uiso 1 1 calc R U . . .
H77C H 0.492460 0.210826 0.108548 0.132 Uiso 1 1 calc R U . . .
C78 C 0.4701(5) 0.3918(9) 0.1443(3) 0.086(3) Uani 1 1 d . . . . .
H78A H 0.514666 0.407949 0.150998 0.128 Uiso 1 1 calc R U . . .
H78B H 0.461670 0.331735 0.159964 0.128 Uiso 1 1 calc R U . . .
H78C H 0.446788 0.455430 0.148943 0.128 Uiso 1 1 calc R U . . .
K1 K 0.33491(7) -0.09181(11) 0.18091(4) 0.0492(3) Uani 1 1 d . . . . .
O101 O 0.3833(3) 0.0163(5) 0.25423(15) 0.0781(15) Uani 1 1 d . . . . .
O102 O 0.2964(3) -0.1527(4) 0.24727(14) 0.0685(14) Uani 1 1 d . . . . .
O103 O 0.2520(2) -0.2623(4) 0.18065(13) 0.0556(11) Uani 1 1 d . . . . .
O104 O 0.3379(2) -0.2866(4) 0.13648(14) 0.0573(11) Uani 1 1 d . . . . .
O105 O 0.4210(3) -0.1188(4) 0.13450(16) 0.0639(13) Uani 1 1 d . . . . .
O106 O 0.4541(3) 0.0125(5) 0.19877(18) 0.0778(15) Uani 1 1 d . . . . .
C101 C 0.3744(6) -0.0411(7) 0.2850(2) 0.089(2) Uani 1 1 d . . . . .
H10A H 0.385018 0.004832 0.308010 0.107 Uiso 1 1 calc R U . . .
H10B H 0.402560 -0.104209 0.289302 0.107 Uiso 1 1 calc R U . . .
C102 C 0.3081(6) -0.0788(7) 0.2787(2) 0.087(2) Uani 1 1 d . . . . .
H10C H 0.301755 -0.114916 0.301839 0.104 Uiso 1 1 calc R U . . .
H10D H 0.279370 -0.016711 0.272832 0.104 Uiso 1 1 calc R U . . .
C103 C 0.2349(5) -0.1890(6) 0.2377(2) 0.071(2) Uani 1 1 d . . . . .
H10E H 0.207437 -0.132502 0.223349 0.086 Uiso 1 1 calc R U . . .
H10F H 0.220912 -0.205479 0.261111 0.086 Uiso 1 1 calc R U . . .
C104 C 0.2314(4) -0.2887(6) 0.2137(2) 0.0617(17) Uani 1 1 d . . . . .
H10G H 0.258074 -0.345869 0.228238 0.074 Uiso 1 1 calc R U . . .
H10H H 0.188127 -0.315544 0.206445 0.074 Uiso 1 1 calc R U . . .
C105 C 0.2529(4) -0.3545(7) 0.1576(3) 0.070(2) Uani 1 1 d . . . . .
H10I H 0.210592 -0.385148 0.149253 0.084 Uiso 1 1 calc R U . . .
H10J H 0.280598 -0.410217 0.172308 0.084 Uiso 1 1 calc R U . . .
C106 C 0.2755(4) -0.3227(8) 0.1245(2) 0.072(2) Uani 1 1 d . . . . .
H10K H 0.273151 -0.384746 0.107006 0.087 Uiso 1 1 calc R U . . .
H10L H 0.249054 -0.264223 0.110614 0.087 Uiso 1 1 calc R U . . .
C107 C 0.3654(4) -0.2713(7) 0.1059(2) 0.0658(18) Uani 1 1 d . . . . .
H10M H 0.338847 -0.223978 0.086660 0.079 Uiso 1 1 calc R U . . .
H10N H 0.369606 -0.341488 0.093734 0.079 Uiso 1 1 calc R U . . .
C108 C 0.4268(4) -0.2222(6) 0.1196(2) 0.0621(17) Uani 1 1 d . . . . .
H10O H 0.452647 -0.268240 0.139657 0.075 Uiso 1 1 calc R U . . .
H10P H 0.447657 -0.216753 0.098355 0.075 Uiso 1 1 calc R U . . .
C109 C 0.4782(4) -0.0623(9) 0.1444(3) 0.082(2) Uani 1 1 d . . . . .
H10Q H 0.493192 -0.047494 0.121211 0.099 Uiso 1 1 calc R U . . .
H10R H 0.509822 -0.106581 0.161882 0.099 Uiso 1 1 calc R U . . .
C110 C 0.4690(5) 0.0410(9) 0.1633(3) 0.088(3) Uani 1 1 d . . . . .
H11A H 0.507286 0.085106 0.168057 0.105 Uiso 1 1 calc R U . . .
H11B H 0.434572 0.082776 0.147022 0.105 Uiso 1 1 calc R U . . .
C111 C 0.4548(6) 0.1012(9) 0.2241(3) 0.096(3) Uani 1 1 d . . . . .
H11C H 0.421138 0.152550 0.213041 0.115 Uiso 1 1 calc R U . . .
H11D H 0.495057 0.139761 0.228483 0.115 Uiso 1 1 calc R U . . .
C112 C 0.4458(5) 0.0581(9) 0.2603(3) 0.096(3) Uani 1 1 d . . . . .
H11E H 0.476257 -0.000075 0.269582 0.115 Uiso 1 1 calc R U . . .
H11F H 0.452391 0.115771 0.279765 0.115 Uiso 1 1 calc R U . . .
C1S C 0.640(2) 0.172(4) 0.2906(11) 0.217(14) Uani 0.604(17) 1 d D . P B 1
H1S1 H 0.635537 0.110726 0.273241 0.325 Uiso 0.604(17) 1 calc R U P B 1
H1S2 H 0.610432 0.165446 0.306753 0.325 Uiso 0.604(17) 1 calc R U P B 1
H1S3 H 0.682492 0.174040 0.306733 0.325 Uiso 0.604(17) 1 calc R U P B 1
C2S C 0.628(2) 0.269(4) 0.2693(10) 0.204(10) Uani 0.604(17) 1 d D . P B 1
H2S1 H 0.652660 0.327585 0.284296 0.245 Uiso 0.604(17) 1 calc R U P B 1
H2S2 H 0.583573 0.287376 0.265755 0.245 Uiso 0.604(17) 1 calc R U P B 1
C3S C 0.6419(14) 0.266(3) 0.2327(7) 0.170(8) Uani 0.604(17) 1 d D . P B 1
H3S1 H 0.679129 0.219958 0.234562 0.205 Uiso 0.604(17) 1 calc R U P B 1
H3S2 H 0.606832 0.230319 0.214637 0.205 Uiso 0.604(17) 1 calc R U P B 1
C4S C 0.653(4) 0.367(3) 0.2174(12) 0.170(7) Uani 0.604(17) 1 d D . P B 1
H4S1 H 0.687771 0.402337 0.235556 0.204 Uiso 0.604(17) 1 calc R U P B 1
H4S2 H 0.615560 0.412317 0.215396 0.204 Uiso 0.604(17) 1 calc R U P B 1
C5S C 0.6672(16) 0.364(3) 0.1809(8) 0.165(8) Uani 0.604(17) 1 d D . P B 1
H5S1 H 0.700678 0.310440 0.181864 0.198 Uiso 0.604(17) 1 calc R U P B 1
H5S2 H 0.629972 0.337870 0.161966 0.198 Uiso 0.604(17) 1 calc R U P B 1
C6S C 0.686(3) 0.463(3) 0.1677(11) 0.164(10) Uani 0.604(17) 1 d D . P B 1
H6S1 H 0.696128 0.451687 0.143077 0.246 Uiso 0.604(17) 1 calc R U P B 1
H6S2 H 0.722701 0.489993 0.186192 0.246 Uiso 0.604(17) 1 calc R U P B 1
H6S3 H 0.652123 0.515335 0.164835 0.246 Uiso 0.604(17) 1 calc R U P B 1
C1D C 0.611(4) 0.218(6) 0.287(2) 0.217(14) Uani 0.396(17) 1 d D . P B 2
H1D1 H 0.602799 0.208575 0.312416 0.325 Uiso 0.396(17) 1 calc R U P B 2
H1D2 H 0.638196 0.160305 0.282381 0.325 Uiso 0.396(17) 1 calc R U P B 2
H1D3 H 0.571477 0.215593 0.267722 0.325 Uiso 0.396(17) 1 calc R U P B 2
C2D C 0.638(4) 0.313(5) 0.2855(13) 0.204(10) Uani 0.396(17) 1 d D . P B 2
H2D1 H 0.622371 0.358729 0.303591 0.245 Uiso 0.396(17) 1 calc R U P B 2
H2D2 H 0.682452 0.299531 0.298003 0.245 Uiso 0.396(17) 1 calc R U P B 2
C3D C 0.641(2) 0.380(4) 0.2571(11) 0.170(8) Uani 0.396(17) 1 d D . P B 2
H3D1 H 0.674417 0.430157 0.268480 0.205 Uiso 0.396(17) 1 calc R U P B 2
H3D2 H 0.601714 0.422034 0.253534 0.205 Uiso 0.396(17) 1 calc R U P B 2
C4D C 0.647(6) 0.365(5) 0.2218(15) 0.170(7) Uani 0.396(17) 1 d D . P B 2
H4D1 H 0.608815 0.326885 0.208464 0.204 Uiso 0.396(17) 1 calc R U P B 2
H4D2 H 0.681159 0.312234 0.224391 0.204 Uiso 0.396(17) 1 calc R U P B 2
C5D C 0.658(2) 0.438(4) 0.1960(12) 0.165(8) Uani 0.396(17) 1 d D . P B 2
H5D1 H 0.620952 0.485908 0.191142 0.198 Uiso 0.396(17) 1 calc R U P B 2
H5D2 H 0.692936 0.481400 0.210129 0.198 Uiso 0.396(17) 1 calc R U P B 2
C6D C 0.669(4) 0.422(5) 0.1617(17) 0.164(10) Uani 0.396(17) 1 d D . P B 2
H6D1 H 0.697093 0.359978 0.162962 0.246 Uiso 0.396(17) 1 calc R U P B 2
H6D2 H 0.688569 0.486177 0.154164 0.246 Uiso 0.396(17) 1 calc R U P B 2
H6D3 H 0.629945 0.407123 0.143013 0.246 Uiso 0.396(17) 1 calc R U P B 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
I1 P1 2.513(3) . ?
I1 K1 4.058(3) . ?
I2 P1 2.547(3) . ?
P1 O1 1.457(6) . ?
P1 N1 1.560(5) . ?
P1 K1 3.817(4) . ?
O1 K1 2.639(8) . ?
I1A P1A 2.538(6) . ?
I2A P1A 2.521(6) . ?
P1A O1A 1.460(7) . ?
P1A N1 1.572(7) . ?
P1A K1 3.778(8) . ?
O1A K1 2.800(19) . ?
N1 C1 1.393(7) . ?
C1 C2 1.411(8) . ?
C1 C6 1.434(8) . ?
C2 C3 1.407(7) . ?
C2 C7 1.491(8) . ?
C3 C4 1.383(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.408(8) . ?
C5 H5 0.9500 . ?
C6 C43 1.475(8) . ?
C7 C8 1.393(7) . ?
C7 C12 1.401(8) . ?
C8 C9 1.389(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.408(8) . ?
C9 C13 1.496(7) . ?
C10 C11 1.380(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(8) . ?
C11 C28 1.505(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(7) . ?
C13 C18 1.410(7) . ?
C14 C15 1.394(7) . ?
C14 C19 1.532(7) . ?
C15 C16 1.389(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(8) . ?
C16 C22 1.523(8) . ?
C17 C18 1.370(8) . ?
C17 H17 0.9500 . ?
C18 C25 1.538(7) . ?
C19 C20 1.501(9) . ?
C19 C21 1.530(8) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.514(9) . ?
C22 C24 1.538(9) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.509(11) . ?
C25 C27 1.530(10) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.375(10) . ?
C28 C33 1.405(9) . ?
C29 C30 1.404(11) . ?
C29 C34 1.522(10) . ?
C30 C31 1.388(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.356(14) . ?
C31 C37 1.570(14) . ?
C32 C33 1.381(11) . ?
C32 H32 0.9500 . ?
C33 C40 1.528(12) . ?
C34 C35 1.503(13) . ?
C34 C36 1.544(14) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.50(2) . ?
C37 C39 1.511(19) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.518(13) . ?
C40 C41 1.522(15) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.398(8) . ?
C43 C48 1.399(8) . ?
C44 C45 1.392(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(8) . ?
C45 C49 1.505(8) . ?
C46 C47 1.400(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(8) . ?
C47 C64 1.507(8) . ?
C49 C50 1.405(9) . ?
C49 C54 1.413(8) . ?
C48 H48 0.9500 . ?
C50 C51 1.385(9) . ?
C50 C55 1.527(8) . ?
C51 C52 1.385(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.390(9) . ?
C52 C58 1.534(9) . ?
C53 C54 1.395(9) . ?
C53 H53 0.9500 . ?
C54 C61 1.513(9) . ?
C55 C57 1.524(11) . ?
C55 C56 1.524(10) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.523(12) . ?
C58 C60 1.526(13) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.525(10) . ?
C61 C62 1.544(11) . ?
C61 H61 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C64 C69 1.403(9) . ?
C64 C65 1.408(8) . ?
C65 C66 1.391(9) . ?
C65 C70 1.516(9) . ?
C66 C67 1.382(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.371(9) . ?
C67 C73 1.543(8) . ?
C68 C69 1.404(8) . ?
C68 H68 0.9500 . ?
C69 C76 1.524(9) . ?
C70 C72 1.509(10) . ?
C70 C71 1.531(10) . ?
C70 H70 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C73 C74 1.524(10) . ?
C73 C75 1.547(12) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C78 1.512(13) . ?
C76 C77 1.532(13) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
K1 O103 2.801(5) . ?
K1 O102 2.834(6) . ?
K1 O105 2.847(6) . ?
K1 O106 2.873(6) . ?
K1 O104 2.912(5) . ?
K1 O101 2.934(5) . ?
O101 C101 1.373(12) . ?
O101 C112 1.444(13) . ?
O102 C103 1.398(12) . ?
O102 C102 1.433(10) . ?
O103 C104 1.415(9) . ?
O103 C105 1.419(9) . ?
O104 C107 1.396(10) . ?
O104 C106 1.420(10) . ?
O105 C108 1.409(9) . ?
O105 C109 1.417(11) . ?
O106 C111 1.431(11) . ?
O106 C110 1.442(12) . ?
C101 C102 1.506(17) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.502(11) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.456(13) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.463(12) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 C110 1.489(15) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.470(17) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C1S C2S 1.42(3) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.43(3) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.42(3) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.43(3) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S C6S 1.42(3) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C1D C2D 1.33(3) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C2D C3D 1.33(3) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C3D C4D 1.33(3) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D C5D 1.35(3) . ?
C4D H4D1 0.9900 . ?
C4D H4D2 0.9900 . ?
C5D C6D 1.34(3) . ?
C5D H5D1 0.9900 . ?
C5D H5D2 0.9900 . ?
C6D H6D1 0.9800 . ?
C6D H6D2 0.9800 . ?
C6D H6D3 0.9800 . ?
 
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
 _geom_angle_publ_flag
P1 I1 K1 66.25(9) . . ?
O1 P1 N1 124.9(5) . . ?
O1 P1 I1 100.6(5) . . ?
N1 P1 I1 108.6(2) . . ?
O1 P1 I2 110.2(4) . . ?
N1 P1 I2 111.0(2) . . ?
I1 P1 I2 97.38(13) . . ?
O1 P1 K1 29.0(4) . . ?
N1 P1 K1 149.9(2) . . ?
I1 P1 K1 76.69(10) . . ?
I2 P1 K1 97.23(9) . . ?
P1 O1 K1 135.5(6) . . ?
O1A P1A N1 115.1(10) . . ?
O1A P1A I2A 106.6(9) . . ?
N1 P1A I2A 104.0(4) . . ?
O1A P1A I1A 106.4(11) . . ?
N1 P1A I1A 122.7(5) . . ?
I2A P1A I1A 99.8(3) . . ?
O1A P1A K1 39.1(9) . . ?
N1 P1A K1 152.9(5) . . ?
I2A P1A K1 82.4(2) . . ?
I1A P1A K1 80.9(2) . . ?
P1A O1A K1 121.7(12) . . ?
C1 N1 P1 124.0(4) . . ?
C1 N1 P1A 127.9(5) . . ?
N1 C1 C2 121.7(5) . . ?
N1 C1 C6 118.9(5) . . ?
C2 C1 C6 119.3(5) . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 C7 116.8(5) . . ?
C1 C2 C7 123.8(5) . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.3(5) . . ?
C5 C6 C43 117.3(5) . . ?
C1 C6 C43 124.4(5) . . ?
C8 C7 C12 118.2(5) . . ?
C8 C7 C2 121.7(5) . . ?
C12 C7 C2 119.8(5) . . ?
C9 C8 C7 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 119.1(5) . . ?
C8 C9 C13 120.4(5) . . ?
C10 C9 C13 120.5(5) . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 119.0(5) . . ?
C12 C11 C28 120.9(5) . . ?
C10 C11 C28 120.1(5) . . ?
C11 C12 C7 122.0(5) . . ?
C11 C12 H12 119.0 . . ?
C7 C12 H12 119.0 . . ?
C14 C13 C18 119.4(5) . . ?
C14 C13 C9 121.0(5) . . ?
C18 C13 C9 119.6(4) . . ?
C15 C14 C13 119.0(5) . . ?
C15 C14 C19 120.0(4) . . ?
C13 C14 C19 120.9(5) . . ?
C16 C15 C14 121.8(5) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 118.2(5) . . ?
C15 C16 C22 120.9(5) . . ?
C17 C16 C22 120.8(5) . . ?
C18 C17 C16 121.7(5) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 119.9(5) . . ?
C17 C18 C25 118.9(5) . . ?
C13 C18 C25 121.2(5) . . ?
C20 C19 C21 111.9(5) . . ?
C20 C19 C14 110.0(5) . . ?
C21 C19 C14 113.0(5) . . ?
C20 C19 H19 107.2 . . ?
C21 C19 H19 107.2 . . ?
C14 C19 H19 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C16 111.6(5) . . ?
C23 C22 C24 111.5(5) . . ?
C16 C22 C24 111.0(5) . . ?
C23 C22 H22 107.5 . . ?
C16 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 111.8(7) . . ?
C26 C25 C18 112.9(6) . . ?
C27 C25 C18 108.7(5) . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C18 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 120.7(6) . . ?
C29 C28 C11 118.7(6) . . ?
C33 C28 C11 120.6(6) . . ?
C28 C29 C30 118.4(7) . . ?
C28 C29 C34 122.1(6) . . ?
C30 C29 C34 119.4(7) . . ?
C31 C30 C29 120.9(9) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 119.4(8) . . ?
C32 C31 C37 120.2(9) . . ?
C30 C31 C37 120.2(10) . . ?
C31 C32 C33 121.6(8) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C28 118.9(8) . . ?
C32 C33 C40 119.2(7) . . ?
C28 C33 C40 121.9(6) . . ?
C35 C34 C29 114.8(8) . . ?
C35 C34 C36 108.5(8) . . ?
C29 C34 C36 110.7(8) . . ?
C35 C34 H34 107.5 . . ?
C29 C34 H34 107.5 . . ?
C36 C34 H34 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 118.4(14) . . ?
C38 C37 C31 108.9(11) . . ?
C39 C37 C31 110.6(11) . . ?
C38 C37 H37 106.1 . . ?
C39 C37 H37 106.1 . . ?
C31 C37 H37 106.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 111.0(8) . . ?
C42 C40 C33 111.6(9) . . ?
C41 C40 C33 111.9(8) . . ?
C42 C40 H40 107.4 . . ?
C41 C40 H40 107.4 . . ?
C33 C40 H40 107.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 117.7(5) . . ?
C44 C43 C6 122.9(5) . . ?
C48 C43 C6 119.1(5) . . ?
C45 C44 C43 121.5(5) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C44 118.8(5) . . ?
C46 C45 C49 117.8(5) . . ?
C44 C45 C49 123.4(5) . . ?
C45 C46 C47 121.4(5) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C48 C47 C46 118.1(5) . . ?
C48 C47 C64 121.7(5) . . ?
C46 C47 C64 120.2(5) . . ?
C50 C49 C54 119.2(5) . . ?
C50 C49 C45 121.5(5) . . ?
C54 C49 C45 119.1(5) . . ?
C47 C48 C43 122.4(5) . . ?
C47 C48 H48 118.8 . . ?
C43 C48 H48 118.8 . . ?
C51 C50 C49 119.8(5) . . ?
C51 C50 C55 119.1(6) . . ?
C49 C50 C55 121.0(5) . . ?
C52 C51 C50 122.1(6) . . ?
C52 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C51 C52 C53 117.6(5) . . ?
C51 C52 C58 122.9(6) . . ?
C53 C52 C58 119.5(6) . . ?
C52 C53 C54 122.7(5) . . ?
C52 C53 H53 118.7 . . ?
C54 C53 H53 118.7 . . ?
C53 C54 C49 118.5(6) . . ?
C53 C54 C61 121.5(5) . . ?
C49 C54 C61 120.0(5) . . ?
C57 C55 C56 111.1(6) . . ?
C57 C55 C50 111.1(6) . . ?
C56 C55 C50 110.7(5) . . ?
C57 C55 H55 107.9 . . ?
C56 C55 H55 107.9 . . ?
C50 C55 H55 107.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C60 112.4(8) . . ?
C59 C58 C52 112.8(6) . . ?
C60 C58 C52 109.6(7) . . ?
C59 C58 H58 107.2 . . ?
C60 C58 H58 107.2 . . ?
C52 C58 H58 107.2 . . ?
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 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C54 C61 C63 112.8(6) . . ?
C54 C61 C62 109.2(6) . . ?
C63 C61 C62 110.6(6) . . ?
C54 C61 H61 108.0 . . ?
C63 C61 H61 108.0 . . ?
C62 C61 H61 108.0 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C69 C64 C65 120.0(5) . . ?
C69 C64 C47 119.4(5) . . ?
C65 C64 C47 120.7(5) . . ?
C66 C65 C64 118.2(6) . . ?
C66 C65 C70 121.0(6) . . ?
C64 C65 C70 120.8(5) . . ?
C67 C66 C65 122.9(6) . . ?
C67 C66 H66 118.5 . . ?
C65 C66 H66 118.5 . . ?
C68 C67 C66 118.0(6) . . ?
C68 C67 C73 120.3(6) . . ?
C66 C67 C73 121.7(6) . . ?
C67 C68 C69 122.1(6) . . ?
C67 C68 H68 119.0 . . ?
C69 C68 H68 119.0 . . ?
C64 C69 C68 118.8(6) . . ?
C64 C69 C76 121.8(5) . . ?
C68 C69 C76 119.3(6) . . ?
C72 C70 C65 111.0(6) . . ?
C72 C70 C71 110.7(6) . . ?
C65 C70 C71 113.4(6) . . ?
C72 C70 H70 107.1 . . ?
C65 C70 H70 107.1 . . ?
C71 C70 H70 107.1 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C74 C73 C67 113.8(6) . . ?
C74 C73 C75 109.9(6) . . ?
C67 C73 C75 112.6(6) . . ?
C74 C73 H73 106.7 . . ?
C67 C73 H73 106.7 . . ?
C75 C73 H73 106.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C78 C76 C69 113.2(7) . . ?
C78 C76 C77 111.4(8) . . ?
C69 C76 C77 108.9(7) . . ?
C78 C76 H76 107.7 . . ?
C69 C76 H76 107.7 . . ?
C77 C76 H76 107.7 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O1 K1 O103 103.8(2) . . ?
O1A K1 O103 91.6(5) . . ?
O1 K1 O102 125.4(2) . . ?
O1A K1 O102 118.1(5) . . ?
O103 K1 O102 58.07(16) . . ?
O1 K1 O105 86.5(2) . . ?
O1A K1 O105 92.6(5) . . ?
O103 K1 O105 116.16(16) . . ?
O102 K1 O105 147.96(17) . . ?
O1 K1 O106 99.9(2) . . ?
O1A K1 O106 112.1(5) . . ?
O103 K1 O106 155.27(17) . . ?
O102 K1 O106 112.16(19) . . ?
O105 K1 O106 58.35(17) . . ?
O1 K1 O104 100.3(2) . . ?
O1A K1 O104 94.7(3) . . ?
O103 K1 O104 58.17(15) . . ?
O102 K1 O104 107.26(16) . . ?
O105 K1 O104 57.99(16) . . ?
O106 K1 O104 110.89(17) . . ?
O1 K1 O101 113.3(2) . . ?
O1A K1 O101 119.7(4) . . ?
O103 K1 O101 116.49(18) . . ?
O102 K1 O101 58.45(19) . . ?
O105 K1 O101 115.75(19) . . ?
O106 K1 O101 58.2(2) . . ?
O104 K1 O101 145.68(15) . . ?
O1A K1 P1A 19.2(3) . . ?
O103 K1 P1A 100.44(14) . . ?
O102 K1 P1A 108.51(16) . . ?
O105 K1 P1A 103.54(15) . . ?
O106 K1 P1A 104.28(16) . . ?
O104 K1 P1A 113.81(16) . . ?
O101 K1 P1A 100.50(17) . . ?
O1 K1 P1 15.52(18) . . ?
O103 K1 P1 106.16(11) . . ?
O102 K1 P1 113.05(13) . . ?
O105 K1 P1 98.92(12) . . ?
O106 K1 P1 98.57(14) . . ?
O104 K1 P1 114.87(11) . . ?
O101 K1 P1 99.32(13) . . ?
O1 K1 I1 50.4(2) . . ?
O103 K1 I1 86.76(11) . . ?
O102 K1 I1 75.99(12) . . ?
O105 K1 I1 135.95(12) . . ?
O106 K1 I1 114.07(14) . . ?
O104 K1 I1 129.38(11) . . ?
O101 K1 I1 80.31(13) . . ?
P1 K1 I1 37.06(5) . . ?
C101 O101 C112 112.4(8) . . ?
C101 O101 K1 113.6(5) . . ?
C112 O101 K1 115.5(5) . . ?
C103 O102 C102 112.5(8) . . ?
C103 O102 K1 110.5(4) . . ?
C102 O102 K1 117.7(5) . . ?
C104 O103 C105 111.3(6) . . ?
C104 O103 K1 121.0(4) . . ?
C105 O103 K1 120.6(5) . . ?
C107 O104 C106 112.3(6) . . ?
C107 O104 K1 113.3(4) . . ?
C106 O104 K1 106.3(4) . . ?
C108 O105 C109 113.0(7) . . ?
C108 O105 K1 117.8(5) . . ?
C109 O105 K1 118.5(5) . . ?
C111 O106 C110 114.3(8) . . ?
C111 O106 K1 111.0(6) . . ?
C110 O106 K1 107.7(5) . . ?
O101 C101 C102 111.3(8) . . ?
O101 C101 H10A 109.4 . . ?
C102 C101 H10A 109.4 . . ?
O101 C101 H10B 109.4 . . ?
C102 C101 H10B 109.4 . . ?
H10A C101 H10B 108.0 . . ?
O102 C102 C101 107.7(9) . . ?
O102 C102 H10C 110.2 . . ?
C101 C102 H10C 110.2 . . ?
O102 C102 H10D 110.2 . . ?
C101 C102 H10D 110.2 . . ?
H10C C102 H10D 108.5 . . ?
O102 C103 C104 108.7(7) . . ?
O102 C103 H10E 110.0 . . ?
C104 C103 H10E 110.0 . . ?
O102 C103 H10F 110.0 . . ?
C104 C103 H10F 110.0 . . ?
H10E C103 H10F 108.3 . . ?
O103 C104 C103 108.4(6) . . ?
O103 C104 H10G 110.0 . . ?
C103 C104 H10G 110.0 . . ?
O103 C104 H10H 110.0 . . ?
C103 C104 H10H 110.0 . . ?
H10G C104 H10H 108.4 . . ?
O103 C105 C106 108.7(8) . . ?
O103 C105 H10I 110.0 . . ?
C106 C105 H10I 110.0 . . ?
O103 C105 H10J 110.0 . . ?
C106 C105 H10J 110.0 . . ?
H10I C105 H10J 108.3 . . ?
O104 C106 C105 109.6(7) . . ?
O104 C106 H10K 109.7 . . ?
C105 C106 H10K 109.7 . . ?
O104 C106 H10L 109.7 . . ?
C105 C106 H10L 109.7 . . ?
H10K C106 H10L 108.2 . . ?
O104 C107 C108 109.6(7) . . ?
O104 C107 H10M 109.8 . . ?
C108 C107 H10M 109.8 . . ?
O104 C107 H10N 109.8 . . ?
C108 C107 H10N 109.8 . . ?
H10M C107 H10N 108.2 . . ?
O105 C108 C107 110.3(6) . . ?
O105 C108 H10O 109.6 . . ?
C107 C108 H10O 109.6 . . ?
O105 C108 H10P 109.6 . . ?
C107 C108 H10P 109.6 . . ?
H10O C108 H10P 108.1 . . ?
O105 C109 C110 109.2(8) . . ?
O105 C109 H10Q 109.8 . . ?
C110 C109 H10Q 109.8 . . ?
O105 C109 H10R 109.8 . . ?
C110 C109 H10R 109.8 . . ?
H10Q C109 H10R 108.3 . . ?
O106 C110 C109 106.4(9) . . ?
O106 C110 H11A 110.4 . . ?
C109 C110 H11A 110.4 . . ?
O106 C110 H11B 110.4 . . ?
C109 C110 H11B 110.4 . . ?
H11A C110 H11B 108.6 . . ?
O106 C111 C112 107.8(9) . . ?
O106 C111 H11C 110.1 . . ?
C112 C111 H11C 110.1 . . ?
O106 C111 H11D 110.1 . . ?
C112 C111 H11D 110.1 . . ?
H11C C111 H11D 108.5 . . ?
O101 C112 C111 109.0(8) . . ?
O101 C112 H11E 109.9 . . ?
C111 C112 H11E 109.9 . . ?
O101 C112 H11F 109.9 . . ?
C111 C112 H11F 109.9 . . ?
H11E C112 H11F 108.3 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S C2S C3S 115(3) . . ?
C1S C2S H2S1 108.5 . . ?
C3S C2S H2S1 108.5 . . ?
C1S C2S H2S2 108.5 . . ?
C3S C2S H2S2 108.5 . . ?
H2S1 C2S H2S2 107.5 . . ?
C4S C3S C2S 116(3) . . ?
C4S C3S H3S1 108.4 . . ?
C2S C3S H3S1 108.4 . . ?
C4S C3S H3S2 108.4 . . ?
C2S C3S H3S2 108.4 . . ?
H3S1 C3S H3S2 107.4 . . ?
C3S C4S C5S 116(3) . . ?
C3S C4S H4S1 108.3 . . ?
C5S C4S H4S1 108.3 . . ?
C3S C4S H4S2 108.3 . . ?
C5S C4S H4S2 108.3 . . ?
H4S1 C4S H4S2 107.4 . . ?
C6S C5S C4S 116(3) . . ?
C6S C5S H5S1 108.3 . . ?
C4S C5S H5S1 108.3 . . ?
C6S C5S H5S2 108.3 . . ?
C4S C5S H5S2 108.3 . . ?
H5S1 C5S H5S2 107.4 . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C2D C1D H1D1 109.5 . . ?
C2D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
C2D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
C3D C2D C1D 133(4) . . ?
C3D C2D H2D1 103.9 . . ?
C1D C2D H2D1 103.9 . . ?
C3D C2D H2D2 103.9 . . ?
C1D C2D H2D2 103.9 . . ?
H2D1 C2D H2D2 105.4 . . ?
C2D C3D C4D 134(4) . . ?
C2D C3D H3D1 103.7 . . ?
C4D C3D H3D1 103.7 . . ?
C2D C3D H3D2 103.7 . . ?
C4D C3D H3D2 103.7 . . ?
H3D1 C3D H3D2 105.4 . . ?
C3D C4D C5D 130(5) . . ?
C3D C4D H4D1 104.7 . . ?
C5D C4D H4D1 104.7 . . ?
C3D C4D H4D2 104.7 . . ?
C5D C4D H4D2 104.7 . . ?
H4D1 C4D H4D2 105.7 . . ?
C6D C5D C4D 130(4) . . ?
C6D C5D H5D1 104.8 . . ?
C4D C5D H5D1 104.8 . . ?
C6D C5D H5D2 104.8 . . ?
C4D C5D H5D2 104.8 . . ?
H5D1 C5D H5D2 105.8 . . ?
C5D C6D H6D1 109.5 . . ?
C5D C6D H6D2 109.5 . . ?
H6D1 C6D H6D2 109.5 . . ?
C5D C6D H6D3 109.5 . . ?
H6D1 C6D H6D3 109.5 . . ?
H6D2 C6D H6D3 109.5 . . ?
 
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_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
N1 P1 O1 K1 -156.6(5) . . . . ?
I1 P1 O1 K1 -34.9(7) . . . . ?
I2 P1 O1 K1 67.1(8) . . . . ?
N1 P1A O1A K1 169.0(8) . . . . ?
I2A P1A O1A K1 54.3(14) . . . . ?
I1A P1A O1A K1 -51.5(14) . . . . ?
O1 P1 N1 C1 -165.3(6) . . . . ?
I1 P1 N1 C1 76.6(5) . . . . ?
I2 P1 N1 C1 -29.3(5) . . . . ?
K1 P1 N1 C1 172.1(4) . . . . ?
O1A P1A N1 C1 -173.0(11) . . . . ?
I2A P1A N1 C1 -56.8(6) . . . . ?
I1A P1A N1 C1 54.8(7) . . . . ?
K1 P1A N1 C1 -157.8(6) . . . . ?
P1 N1 C1 C2 -94.1(6) . . . . ?
P1A N1 C1 C2 -76.4(7) . . . . ?
P1 N1 C1 C6 88.8(6) . . . . ?
P1A N1 C1 C6 106.4(6) . . . . ?
N1 C1 C2 C3 175.7(5) . . . . ?
C6 C1 C2 C3 -7.2(7) . . . . ?
N1 C1 C2 C7 -10.0(7) . . . . ?
C6 C1 C2 C7 167.2(5) . . . . ?
C1 C2 C3 C4 2.0(8) . . . . ?
C7 C2 C3 C4 -172.8(5) . . . . ?
C2 C3 C4 C5 3.8(8) . . . . ?
C3 C4 C5 C6 -4.3(9) . . . . ?
C4 C5 C6 C1 -1.0(8) . . . . ?
C4 C5 C6 C43 176.1(5) . . . . ?
N1 C1 C6 C5 -176.1(5) . . . . ?
C2 C1 C6 C5 6.7(7) . . . . ?
N1 C1 C6 C43 7.0(7) . . . . ?
C2 C1 C6 C43 -170.2(5) . . . . ?
C3 C2 C7 C8 131.5(5) . . . . ?
C1 C2 C7 C8 -42.9(7) . . . . ?
C3 C2 C7 C12 -42.8(7) . . . . ?
C1 C2 C7 C12 142.8(5) . . . . ?
C12 C7 C8 C9 1.3(8) . . . . ?
C2 C7 C8 C9 -173.1(5) . . . . ?
C7 C8 C9 C10 -1.4(8) . . . . ?
C7 C8 C9 C13 178.0(5) . . . . ?
C8 C9 C10 C11 0.6(8) . . . . ?
C13 C9 C10 C11 -178.8(5) . . . . ?
C9 C10 C11 C12 0.4(8) . . . . ?
C9 C10 C11 C28 177.0(5) . . . . ?
C10 C11 C12 C7 -0.5(8) . . . . ?
C28 C11 C12 C7 -177.1(5) . . . . ?
C8 C7 C12 C11 -0.3(8) . . . . ?
C2 C7 C12 C11 174.2(5) . . . . ?
C8 C9 C13 C14 -82.7(7) . . . . ?
C10 C9 C13 C14 96.7(6) . . . . ?
C8 C9 C13 C18 95.6(6) . . . . ?
C10 C9 C13 C18 -85.0(7) . . . . ?
C18 C13 C14 C15 -2.0(8) . . . . ?
C9 C13 C14 C15 176.3(5) . . . . ?
C18 C13 C14 C19 174.7(5) . . . . ?
C9 C13 C14 C19 -7.1(8) . . . . ?
C13 C14 C15 C16 1.6(8) . . . . ?
C19 C14 C15 C16 -175.1(5) . . . . ?
C14 C15 C16 C17 0.1(9) . . . . ?
C14 C15 C16 C22 -175.9(5) . . . . ?
C15 C16 C17 C18 -1.3(9) . . . . ?
C22 C16 C17 C18 174.6(6) . . . . ?
C16 C17 C18 C13 0.9(9) . . . . ?
C16 C17 C18 C25 -177.5(6) . . . . ?
C14 C13 C18 C17 0.8(9) . . . . ?
C9 C13 C18 C17 -177.5(5) . . . . ?
C14 C13 C18 C25 179.2(5) . . . . ?
C9 C13 C18 C25 0.9(8) . . . . ?
C15 C14 C19 C20 86.6(6) . . . . ?
C13 C14 C19 C20 -90.0(6) . . . . ?
C15 C14 C19 C21 -39.2(7) . . . . ?
C13 C14 C19 C21 144.1(5) . . . . ?
C15 C16 C22 C23 110.1(6) . . . . ?
C17 C16 C22 C23 -65.7(7) . . . . ?
C15 C16 C22 C24 -124.8(6) . . . . ?
C17 C16 C22 C24 59.4(8) . . . . ?
C17 C18 C25 C26 -51.1(9) . . . . ?
C13 C18 C25 C26 130.6(7) . . . . ?
C17 C18 C25 C27 73.5(7) . . . . ?
C13 C18 C25 C27 -104.8(7) . . . . ?
C12 C11 C28 C29 80.3(8) . . . . ?
C10 C11 C28 C29 -96.2(8) . . . . ?
C12 C11 C28 C33 -99.3(7) . . . . ?
C10 C11 C28 C33 84.2(8) . . . . ?
C33 C28 C29 C30 -0.6(12) . . . . ?
C11 C28 C29 C30 179.8(8) . . . . ?
C33 C28 C29 C34 178.4(7) . . . . ?
C11 C28 C29 C34 -1.2(11) . . . . ?
C28 C29 C30 C31 1.5(15) . . . . ?
C34 C29 C30 C31 -177.5(10) . . . . ?
C29 C30 C31 C32 -3.0(17) . . . . ?
C29 C30 C31 C37 -178.1(11) . . . . ?
C30 C31 C32 C33 3.7(16) . . . . ?
C37 C31 C32 C33 178.8(10) . . . . ?
C31 C32 C33 C28 -2.8(13) . . . . ?
C31 C32 C33 C40 179.7(9) . . . . ?
C29 C28 C33 C32 1.3(11) . . . . ?
C11 C28 C33 C32 -179.2(7) . . . . ?
C29 C28 C33 C40 178.7(7) . . . . ?
C11 C28 C33 C40 -1.7(10) . . . . ?
C28 C29 C34 C35 131.0(9) . . . . ?
C30 C29 C34 C35 -50.0(12) . . . . ?
C28 C29 C34 C36 -105.6(9) . . . . ?
C30 C29 C34 C36 73.4(11) . . . . ?
C32 C31 C37 C38 -94.3(15) . . . . ?
C30 C31 C37 C38 80.8(16) . . . . ?
C32 C31 C37 C39 134.0(13) . . . . ?
C30 C31 C37 C39 -50.9(17) . . . . ?
C32 C33 C40 C42 -55.7(11) . . . . ?
C28 C33 C40 C42 126.9(8) . . . . ?
C32 C33 C40 C41 69.4(10) . . . . ?
C28 C33 C40 C41 -108.1(9) . . . . ?
C5 C6 C43 C44 -127.7(6) . . . . ?
C1 C6 C43 C44 49.2(8) . . . . ?
C5 C6 C43 C48 46.2(7) . . . . ?
C1 C6 C43 C48 -136.8(5) . . . . ?
C48 C43 C44 C45 -1.1(8) . . . . ?
C6 C43 C44 C45 173.0(5) . . . . ?
C43 C44 C45 C46 0.7(8) . . . . ?
C43 C44 C45 C49 -179.0(5) . . . . ?
C44 C45 C46 C47 0.3(8) . . . . ?
C49 C45 C46 C47 -179.9(5) . . . . ?
C45 C46 C47 C48 -1.0(8) . . . . ?
C45 C46 C47 C64 -179.7(5) . . . . ?
C46 C45 C49 C50 -92.6(7) . . . . ?
C44 C45 C49 C50 87.1(7) . . . . ?
C46 C45 C49 C54 82.3(7) . . . . ?
C44 C45 C49 C54 -97.9(7) . . . . ?
C46 C47 C48 C43 0.6(8) . . . . ?
C64 C47 C48 C43 179.3(5) . . . . ?
C44 C43 C48 C47 0.4(8) . . . . ?
C6 C43 C48 C47 -173.9(5) . . . . ?
C54 C49 C50 C51 -3.2(9) . . . . ?
C45 C49 C50 C51 171.8(6) . . . . ?
C54 C49 C50 C55 178.0(6) . . . . ?
C45 C49 C50 C55 -7.0(9) . . . . ?
C49 C50 C51 C52 1.6(10) . . . . ?
C55 C50 C51 C52 -179.6(6) . . . . ?
C50 C51 C52 C53 1.4(10) . . . . ?
C50 C51 C52 C58 -176.5(7) . . . . ?
C51 C52 C53 C54 -2.9(9) . . . . ?
C58 C52 C53 C54 175.1(6) . . . . ?
C52 C53 C54 C49 1.3(9) . . . . ?
C52 C53 C54 C61 179.0(6) . . . . ?
C50 C49 C54 C53 1.7(8) . . . . ?
C45 C49 C54 C53 -173.3(5) . . . . ?
C50 C49 C54 C61 -176.0(6) . . . . ?
C45 C49 C54 C61 8.9(8) . . . . ?
C51 C50 C55 C57 -72.6(8) . . . . ?
C49 C50 C55 C57 106.2(7) . . . . ?
C51 C50 C55 C56 51.4(8) . . . . ?
C49 C50 C55 C56 -129.8(6) . . . . ?
C51 C52 C58 C59 -22.0(10) . . . . ?
C53 C52 C58 C59 160.1(7) . . . . ?
C51 C52 C58 C60 104.1(9) . . . . ?
C53 C52 C58 C60 -73.8(9) . . . . ?
C53 C54 C61 C63 33.4(9) . . . . ?
C49 C54 C61 C63 -148.9(6) . . . . ?
C53 C54 C61 C62 -90.1(7) . . . . ?
C49 C54 C61 C62 87.6(7) . . . . ?
C48 C47 C64 C69 82.1(7) . . . . ?
C46 C47 C64 C69 -99.2(7) . . . . ?
C48 C47 C64 C65 -98.5(7) . . . . ?
C46 C47 C64 C65 80.2(7) . . . . ?
C69 C64 C65 C66 -0.6(9) . . . . ?
C47 C64 C65 C66 180.0(5) . . . . ?
C69 C64 C65 C70 -177.7(6) . . . . ?
C47 C64 C65 C70 2.9(9) . . . . ?
C64 C65 C66 C67 1.8(9) . . . . ?
C70 C65 C66 C67 178.9(6) . . . . ?
C65 C66 C67 C68 -1.7(10) . . . . ?
C65 C66 C67 C73 175.8(6) . . . . ?
C66 C67 C68 C69 0.4(10) . . . . ?
C73 C67 C68 C69 -177.1(6) . . . . ?
C65 C64 C69 C68 -0.6(9) . . . . ?
C47 C64 C69 C68 178.8(6) . . . . ?
C65 C64 C69 C76 -177.5(6) . . . . ?
C47 C64 C69 C76 1.9(9) . . . . ?
C67 C68 C69 C64 0.7(10) . . . . ?
C67 C68 C69 C76 177.7(7) . . . . ?
C66 C65 C70 C72 -85.2(8) . . . . ?
C64 C65 C70 C72 91.8(7) . . . . ?
C66 C65 C70 C71 40.1(8) . . . . ?
C64 C65 C70 C71 -142.8(6) . . . . ?
C68 C67 C73 C74 -164.9(7) . . . . ?
C66 C67 C73 C74 17.7(10) . . . . ?
C68 C67 C73 C75 -39.0(9) . . . . ?
C66 C67 C73 C75 143.6(7) . . . . ?
C64 C69 C76 C78 -133.7(7) . . . . ?
C68 C69 C76 C78 49.4(10) . . . . ?
C64 C69 C76 C77 101.8(8) . . . . ?
C68 C69 C76 C77 -75.1(9) . . . . ?
C112 O101 C101 C102 177.1(7) . . . . ?
K1 O101 C101 C102 -49.3(9) . . . . ?
C103 O102 C102 C101 -177.1(6) . . . . ?
K1 O102 C102 C101 -46.9(8) . . . . ?
O101 C101 C102 O102 64.3(9) . . . . ?
C102 O102 C103 C104 -162.8(6) . . . . ?
K1 O102 C103 C104 63.4(6) . . . . ?
C105 O103 C104 C103 177.0(7) . . . . ?
K1 O103 C104 C103 26.3(8) . . . . ?
O102 C103 C104 O103 -59.3(8) . . . . ?
C104 O103 C105 C106 -179.0(6) . . . . ?
K1 O103 C105 C106 -28.2(8) . . . . ?
C107 O104 C106 C105 170.4(7) . . . . ?
K1 O104 C106 C105 -65.2(8) . . . . ?
O103 C105 C106 O104 64.1(9) . . . . ?
C106 O104 C107 C108 173.3(7) . . . . ?
K1 O104 C107 C108 52.8(7) . . . . ?
C109 O105 C108 C107 -173.5(7) . . . . ?
K1 O105 C108 C107 42.3(8) . . . . ?
O104 C107 C108 O105 -63.7(8) . . . . ?
C108 O105 C109 C110 -174.5(7) . . . . ?
K1 O105 C109 C110 -30.6(10) . . . . ?
C111 O106 C110 C109 169.1(8) . . . . ?
K1 O106 C110 C109 -67.0(8) . . . . ?
O105 C109 C110 O106 65.9(10) . . . . ?
C110 O106 C111 C112 -173.9(9) . . . . ?
K1 O106 C111 C112 64.1(9) . . . . ?
C101 O101 C112 C111 170.0(8) . . . . ?
K1 O101 C112 C111 37.4(10) . . . . ?
O106 C111 C112 O101 -68.1(11) . . . . ?
C1S C2S C3S C4S -157(5) . . . . ?
C2S C3S C4S C5S 180(5) . . . . ?
C3S C4S C5S C6S -172(5) . . . . ?
C1D C2D C3D C4D -41(16) . . . . ?
C2D C3D C4D C5D -170(8) . . . . ?
C3D C4D C5D C6D 174(10) . . . . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag
C103 H10E I1^a  0.99 3.32 4.207(8) 149.6 . yes
C103 H10E I1A^b  0.99 3.21 4.107(10) 151.4 . yes
C103 H10F I2^a  0.99 3.25 4.227(8) 167.3 2_545 yes
C104 H10G I1^a  0.99 3.23 3.972(8) 133.1 2_545 yes
C104 H10G I1A^b  0.99 3.02 3.793(9) 136.3 2_545 yes
C110 H11B I2A^b  0.99 3.31 4.127(12) 141.1 . yes
C111 H11C I2^a  0.99 3.29 4.252(12) 165.1 . yes
C111 H11C I2A^b  0.99 2.97 3.897(12) 155.7 . yes
 
_refine_diff_density_max    2.108
_refine_diff_density_min   -1.146
_refine_diff_density_rms    0.112



