 
data_CH360_p21c
 
_audit_creation_method            'SHELXL-2019/1'
_shelx_SHELXL_version_number      '2019/1'
_chemical_name_systematic
;
 [K(18-crown-6)][OP{N[3,5-C6H2(iPr)3]2C6H3}*2tol
;
_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         
 'C90 H125 K N O7 P, 2(C7 H8)'
_chemical_formula_sum             
 'C104 H141 K N O7 P' 
_chemical_formula_weight          1587.24

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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    12.6495(2)
_cell_length_b                    19.3622(3)
_cell_length_c                    40.1290(6)
_cell_angle_alpha                 90
_cell_angle_beta                  98.989(2)
_cell_angle_gamma                 90
_cell_volume                      9707.8(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     14774
_cell_measurement_theta_min       3.4980
_cell_measurement_theta_max       75.6860
 
_exptl_crystal_description        'needle'
_exptl_crystal_colour             'colourless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.086          
_exptl_crystal_F_000              3448
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.220
_exptl_crystal_size_mid           0.040
_exptl_crystal_size_min           0.020
_exptl_absorpt_coefficient_mu     1.031
_shelx_estimated_absorpt_T_min    0.805
_shelx_estimated_absorpt_T_max    0.980
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.87611
_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  10.4102
_diffrn_reflns_number             88768
_diffrn_reflns_av_unetI/netI      0.0618
_diffrn_reflns_av_R_equivalents   0.0718
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -42
_diffrn_reflns_limit_l_max        50
_diffrn_reflns_theta_min          3.191
_diffrn_reflns_theta_max          76.257
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.989
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.989
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.989
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              20094
_reflns_number_gt                 13901
_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)+(0.0863P)²+2.1715P] 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          20094
_refine_ls_number_parameters      1241
_refine_ls_number_restraints      610
_refine_ls_R_factor_all           0.0917
_refine_ls_R_factor_gt            0.0595
_refine_ls_wR_factor_ref          0.1813
_refine_ls_wR_factor_gt           0.1530
_refine_ls_goodness_of_fit_ref    1.023
_refine_ls_restrained_S_all       1.021
_refine_ls_shift/su_max           0.004
_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
P1 P 0.53687(5) 0.42355(3) 0.62643(2) 0.03543(13) Uani 1 1 d . . . . .
O1 O 0.46421(15) 0.38727(11) 0.64695(5) 0.0511(5) Uani 1 1 d . . . . .
N1 N 0.65718(15) 0.39820(9) 0.63100(4) 0.0297(4) Uani 1 1 d . . . . .
C1 C 0.71464(15) 0.35506(10) 0.65444(5) 0.0252(4) Uani 1 1 d . . . . .
C2 C 0.72896(16) 0.37379(11) 0.68921(5) 0.0275(4) Uani 1 1 d . . . . .
C3 C 0.78302(18) 0.33074(12) 0.71371(5) 0.0328(4) Uani 1 1 d . . . . .
H3 H 0.788336 0.343032 0.736828 0.039 Uiso 1 1 calc R U . . .
C4 C 0.82951(18) 0.26986(12) 0.70488(5) 0.0343(5) Uani 1 1 d . . . . .
H4 H 0.865731 0.240248 0.721801 0.041 Uiso 1 1 calc R U . . .
C5 C 0.82242(17) 0.25280(11) 0.67105(5) 0.0309(4) Uani 1 1 d . . . . .
H5 H 0.857928 0.212516 0.665014 0.037 Uiso 1 1 calc R U . . .
C6 C 0.76436(16) 0.29321(11) 0.64540(5) 0.0261(4) Uani 1 1 d . . . . .
C7 C 0.69173(16) 0.44208(11) 0.69999(5) 0.0270(4) Uani 1 1 d . . . . .
C8 C 0.61310(16) 0.44667(11) 0.72064(5) 0.0288(4) Uani 1 1 d . . . . .
H8 H 0.576213 0.406104 0.725569 0.035 Uiso 1 1 calc R U . . .
C9 C 0.58744(16) 0.50996(11) 0.73426(5) 0.0287(4) Uani 1 1 d . . . . .
C10 C 0.64162(17) 0.56938(11) 0.72689(5) 0.0298(4) Uani 1 1 d . . . . .
H10 H 0.625314 0.612494 0.736187 0.036 Uiso 1 1 calc R U . . .
C11 C 0.71988(16) 0.56580(11) 0.70587(5) 0.0286(4) Uani 1 1 d . . . . .
C12 C 0.74317(17) 0.50237(11) 0.69252(5) 0.0293(4) Uani 1 1 d . . . . .
H12 H 0.795464 0.500119 0.677942 0.035 Uiso 1 1 calc R U . . .
C13 C 0.50503(17) 0.50974(11) 0.75727(5) 0.0288(4) Uani 1 1 d . . . . .
C14 C 0.39667(18) 0.52140(12) 0.74415(6) 0.0338(4) Uani 1 1 d . . . . .
C15 C 0.32045(18) 0.51250(12) 0.76523(6) 0.0355(5) Uani 1 1 d . . . . .
H15 H 0.247237 0.520098 0.756392 0.043 Uiso 1 1 calc R U . . .
C16 C 0.34749(19) 0.49289(12) 0.79879(6) 0.0352(5) Uani 1 1 d . . . . .
C17 C 0.4552(2) 0.48467(14) 0.81154(6) 0.0386(5) Uani 1 1 d . . . . .
H17 H 0.475409 0.473441 0.834702 0.046 Uiso 1 1 calc R U . . .
C18 C 0.53484(18) 0.49245(13) 0.79128(6) 0.0358(5) Uani 1 1 d . . . . .
C19 C 0.36208(19) 0.54037(15) 0.70712(6) 0.0434(6) Uani 1 1 d . . . . .
H19 H 0.427010 0.556463 0.697992 0.052 Uiso 0.502(11) 1 calc R U P A 1
H19A H 0.421762 0.523972 0.695467 0.052 Uiso 0.498(11) 1 calc R U P A 2
C20 C 0.3215(8) 0.4855(3) 0.68851(13) 0.052(2) Uani 0.502(11) 1 d . . P A 1
H20A H 0.290948 0.500945 0.665791 0.077 Uiso 0.502(11) 1 calc R U P A 1
H20B H 0.265561 0.463646 0.699240 0.077 Uiso 0.502(11) 1 calc R U P A 1
H20C H 0.378744 0.451999 0.687010 0.077 Uiso 0.502(11) 1 calc R U P A 1
C21 C 0.2798(7) 0.6043(4) 0.70521(15) 0.055(2) Uani 0.502(11) 1 d . . P A 1
H21A H 0.275367 0.627004 0.683206 0.083 Uiso 0.502(11) 1 calc R U P A 1
H21B H 0.305164 0.637455 0.723130 0.083 Uiso 0.502(11) 1 calc R U P A 1
H21C H 0.208840 0.587306 0.708116 0.083 Uiso 0.502(11) 1 calc R U P A 1
C20A C 0.2582(7) 0.4985(4) 0.68936(14) 0.0462(16) Uani 0.498(11) 1 d . . P A 2
H20D H 0.194378 0.516092 0.697599 0.069 Uiso 0.498(11) 1 calc R U P A 2
H20E H 0.267014 0.449298 0.694827 0.069 Uiso 0.498(11) 1 calc R U P A 2
H20F H 0.250034 0.504646 0.664849 0.069 Uiso 0.498(11) 1 calc R U P A 2
C21A C 0.3525(7) 0.6112(3) 0.69963(14) 0.054(2) Uani 0.498(11) 1 d . . P A 2
H21D H 0.301526 0.632253 0.712674 0.081 Uiso 0.498(11) 1 calc R U P A 2
H21E H 0.326735 0.617327 0.675485 0.081 Uiso 0.498(11) 1 calc R U P A 2
H21F H 0.422475 0.633498 0.705518 0.081 Uiso 0.498(11) 1 calc R U P A 2
C22 C 0.2592(2) 0.48267(14) 0.82014(6) 0.0405(5) Uani 1 1 d . . . . .
H22 H 0.193385 0.467668 0.804725 0.049 Uiso 1 1 calc R U . . .
C23 C 0.2845(3) 0.42788(18) 0.84737(7) 0.0568(7) Uani 1 1 d . . . . .
H23A H 0.300649 0.384075 0.837010 0.085 Uiso 1 1 calc R U . . .
H23B H 0.222572 0.421772 0.859022 0.085 Uiso 1 1 calc R U . . .
H23C H 0.346484 0.442466 0.863618 0.085 Uiso 1 1 calc R U . . .
C24 C 0.2339(3) 0.55054(17) 0.83616(8) 0.0579(8) Uani 1 1 d . . . . .
H24A H 0.296221 0.565568 0.852180 0.087 Uiso 1 1 calc R U . . .
H24B H 0.172656 0.544195 0.848085 0.087 Uiso 1 1 calc R U . . .
H24C H 0.216558 0.585646 0.818569 0.087 Uiso 1 1 calc R U . . .
C25 C 0.6515(2) 0.48187(18) 0.80647(6) 0.0527(7) Uani 1 1 d D . . . .
H25 H 0.696070 0.492500 0.788614 0.063 Uiso 0.673(13) 1 calc R U P B 1
H25D H 0.692371 0.471625 0.787637 0.063 Uiso 0.327(13) 1 calc R U P B 2
C26D C 0.6703(14) 0.4220(9) 0.8319(4) 0.083(2) Uani 0.327(13) 1 d D . P B 2
H26D H 0.747362 0.414096 0.838241 0.125 Uiso 0.327(13) 1 calc R U P B 2
H26E H 0.636240 0.380023 0.821673 0.125 Uiso 0.327(13) 1 calc R U P B 2
H26F H 0.639297 0.433751 0.852113 0.125 Uiso 0.327(13) 1 calc R U P B 2
C27D C 0.6939(15) 0.5512(8) 0.8230(5) 0.083(2) Uani 0.327(13) 1 d D . P B 2
H27D H 0.676715 0.588870 0.806696 0.125 Uiso 0.327(13) 1 calc R U P B 2
H27E H 0.771703 0.548370 0.829647 0.125 Uiso 0.327(13) 1 calc R U P B 2
H27F H 0.660127 0.560086 0.842904 0.125 Uiso 0.327(13) 1 calc R U P B 2
C26 C 0.6701(6) 0.4052(4) 0.8166(3) 0.083(2) Uani 0.673(13) 1 d D . P B 1
H26A H 0.746489 0.397393 0.824396 0.125 Uiso 0.673(13) 1 calc R U P B 1
H26B H 0.646113 0.375702 0.796999 0.125 Uiso 0.673(13) 1 calc R U P B 1
H26C H 0.629436 0.393866 0.834734 0.125 Uiso 0.673(13) 1 calc R U P B 1
C27 C 0.6870(6) 0.5299(5) 0.8362(2) 0.083(2) Uani 0.673(13) 1 d D . P B 1
H27A H 0.675376 0.577961 0.828919 0.125 Uiso 0.673(13) 1 calc R U P B 1
H27B H 0.763146 0.522544 0.844586 0.125 Uiso 0.673(13) 1 calc R U P B 1
H27C H 0.645189 0.520016 0.854272 0.125 Uiso 0.673(13) 1 calc R U P B 1
C28 C 0.78717(18) 0.62680(12) 0.69954(5) 0.0322(4) Uani 1 1 d . . . . .
C29 C 0.7602(2) 0.66740(13) 0.67068(6) 0.0397(5) Uani 1 1 d . . . . .
C30 C 0.8322(3) 0.71863(15) 0.66407(7) 0.0496(6) Uani 1 1 d . . . . .
H30 H 0.814105 0.746979 0.644701 0.060 Uiso 1 1 calc R U . . .
C31 C 0.9289(2) 0.72932(15) 0.68481(7) 0.0500(7) Uani 1 1 d . . . . .
C32 C 0.9521(2) 0.68980(15) 0.71381(7) 0.0456(6) Uani 1 1 d . . . . .
H32 H 1.016951 0.698015 0.728709 0.055 Uiso 1 1 calc R U . . .
C33 C 0.88307(19) 0.63828(13) 0.72179(6) 0.0370(5) Uani 1 1 d . . . . .
C34 C 0.6544(2) 0.65650(15) 0.64742(6) 0.0469(6) Uani 1 1 d . . . . .
H34 H 0.635089 0.606712 0.649225 0.056 Uiso 1 1 calc R U . . .
C35 C 0.5685(3) 0.6976(2) 0.65964(8) 0.0725(10) Uani 1 1 d . . . . .
H35A H 0.582200 0.746906 0.656985 0.109 Uiso 1 1 calc R U . . .
H35B H 0.567616 0.687286 0.683511 0.109 Uiso 1 1 calc R U . . .
H35C H 0.499047 0.685466 0.646461 0.109 Uiso 1 1 calc R U . . .
C36 C 0.6594(3) 0.6705(2) 0.61052(7) 0.0680(9) Uani 1 1 d . . . . .
H36A H 0.593017 0.654586 0.596723 0.102 Uiso 1 1 calc R U . . .
H36B H 0.720345 0.645780 0.603856 0.102 Uiso 1 1 calc R U . . .
H36C H 0.667871 0.720195 0.607128 0.102 Uiso 1 1 calc R U . . .
C37 C 1.0078(3) 0.78294(19) 0.67530(10) 0.0736(11) Uani 1 1 d D . . . .
H37D H 1.063275 0.775845 0.695655 0.088 Uiso 0.371(7) 1 calc R U P C 2
H37 H 0.982580 0.797168 0.651424 0.088 Uiso 0.629(7) 1 calc R U P C 1
C38 C 1.0116(6) 0.8462(3) 0.69676(18) 0.0607(15) Uani 0.629(7) 1 d D . P C 1
H38A H 1.039646 0.834169 0.720203 0.091 Uiso 0.629(7) 1 calc R U P C 1
H38B H 0.939342 0.865257 0.695511 0.091 Uiso 0.629(7) 1 calc R U P C 1
H38C H 1.058387 0.880607 0.688655 0.091 Uiso 0.629(7) 1 calc R U P C 1
C39 C 1.1174(5) 0.7541(4) 0.6770(3) 0.089(2) Uani 0.629(7) 1 d D . P C 1
H39A H 1.161912 0.786614 0.666653 0.134 Uiso 0.629(7) 1 calc R U P C 1
H39B H 1.113789 0.710029 0.664934 0.134 Uiso 0.629(7) 1 calc R U P C 1
H39C H 1.148681 0.746744 0.700690 0.134 Uiso 0.629(7) 1 calc R U P C 1
C38D C 0.9896(11) 0.8523(5) 0.6813(3) 0.0607(15) Uani 0.371(7) 1 d D . P C 2
H38D H 0.973423 0.857904 0.704233 0.091 Uiso 0.371(7) 1 calc R U P C 2
H38E H 0.929012 0.868849 0.665015 0.091 Uiso 0.371(7) 1 calc R U P C 2
H38F H 1.053682 0.879133 0.678843 0.091 Uiso 0.371(7) 1 calc R U P C 2
C39D C 1.0726(11) 0.7601(6) 0.6512(4) 0.089(2) Uani 0.371(7) 1 d D . P C 2
H39D H 1.134725 0.790637 0.651988 0.134 Uiso 0.371(7) 1 calc R U P C 2
H39E H 1.030457 0.761195 0.628558 0.134 Uiso 0.371(7) 1 calc R U P C 2
H39F H 1.097069 0.712795 0.656636 0.134 Uiso 0.371(7) 1 calc R U P C 2
C40 C 0.9125(2) 0.59483(15) 0.75340(7) 0.0470(6) Uani 1 1 d . . . . .
H40 H 0.854476 0.559858 0.753714 0.056 Uiso 1 1 calc R U . . .
C41 C 0.9180(4) 0.6381(2) 0.78516(8) 0.0882(14) Uani 1 1 d . . . . .
H41A H 0.974860 0.672694 0.785701 0.132 Uiso 1 1 calc R U . . .
H41B H 0.933553 0.608175 0.805018 0.132 Uiso 1 1 calc R U . . .
H41C H 0.849330 0.661409 0.785281 0.132 Uiso 1 1 calc R U . . .
C42 C 1.0157(4) 0.5560(3) 0.75278(15) 0.116(2) Uani 1 1 d . . . . .
H42A H 1.007791 0.525523 0.733048 0.175 Uiso 1 1 calc R U . . .
H42B H 1.032622 0.528334 0.773371 0.175 Uiso 1 1 calc R U . . .
H42C H 1.073763 0.588965 0.751512 0.175 Uiso 1 1 calc R U . . .
C43 C 0.75440(16) 0.26727(11) 0.61005(5) 0.0263(4) Uani 1 1 d . . . . .
C44 C 0.74227(16) 0.31072(11) 0.58164(5) 0.0272(4) Uani 1 1 d . . . . .
H44 H 0.740167 0.359332 0.584666 0.033 Uiso 1 1 calc R U . . .
C45 C 0.73325(16) 0.28368(11) 0.54904(5) 0.0282(4) Uani 1 1 d . . . . .
C46 C 0.73756(17) 0.21243(12) 0.54457(5) 0.0304(4) Uani 1 1 d . . . . .
H46 H 0.731909 0.194019 0.522421 0.036 Uiso 1 1 calc R U . . .
C47 C 0.75006(17) 0.16773(11) 0.57220(5) 0.0293(4) Uani 1 1 d . . . . .
C48 C 0.75820(16) 0.19579(11) 0.60440(5) 0.0284(4) Uani 1 1 d . . . . .
H48 H 0.766636 0.165510 0.623258 0.034 Uiso 1 1 calc R U . . .
C49 C 0.71775(18) 0.33055(11) 0.51884(5) 0.0304(4) Uani 1 1 d . . . . .
C50 C 0.61403(19) 0.34902(12) 0.50349(5) 0.0340(5) Uani 1 1 d . . . . .
C51 C 0.60246(19) 0.39196(13) 0.47523(6) 0.0370(5) Uani 1 1 d . . . . .
H51 H 0.532353 0.404602 0.464941 0.044 Uiso 1 1 calc R U . . .
C52 C 0.6891(2) 0.41695(13) 0.46154(6) 0.0377(5) Uani 1 1 d . . . . .
C53 C 0.7907(2) 0.39764(14) 0.47707(6) 0.0392(5) Uani 1 1 d . . . . .
H53 H 0.851149 0.413717 0.467990 0.047 Uiso 1 1 calc R U . . .
C54 C 0.80671(19) 0.35541(13) 0.50557(5) 0.0355(5) Uani 1 1 d . . . . .
C55 C 0.5151(2) 0.32415(16) 0.51699(6) 0.0451(6) Uani 1 1 d . . . . .
H55 H 0.538755 0.291952 0.536195 0.054 Uiso 1 1 calc R U . . .
C56 C 0.4385(3) 0.2850(2) 0.49047(9) 0.0679(9) Uani 1 1 d . . . . .
H56A H 0.410971 0.316274 0.471945 0.102 Uiso 1 1 calc R U . . .
H56B H 0.378675 0.266891 0.500712 0.102 Uiso 1 1 calc R U . . .
H56C H 0.476494 0.246566 0.481725 0.102 Uiso 1 1 calc R U . . .
C57 C 0.4577(3) 0.3852(2) 0.53055(8) 0.0652(9) Uani 1 1 d . . . . .
H57A H 0.506387 0.408009 0.548626 0.098 Uiso 1 1 calc R U . . .
H57B H 0.394519 0.368482 0.539436 0.098 Uiso 1 1 calc R U . . .
H57C H 0.435570 0.418192 0.512273 0.098 Uiso 1 1 calc R U . . .
C58 C 0.6695(2) 0.46161(15) 0.43009(6) 0.0454(6) Uani 1 1 d . . . . .
H58 H 0.598195 0.484244 0.429475 0.054 Uiso 1 1 calc R U . . .
C59 C 0.6633(3) 0.4168(2) 0.39858(7) 0.0684(9) Uani 1 1 d . . . . .
H59A H 0.731786 0.393085 0.398655 0.103 Uiso 1 1 calc R U . . .
H59B H 0.648079 0.446037 0.378457 0.103 Uiso 1 1 calc R U . . .
H59C H 0.606160 0.382613 0.398383 0.103 Uiso 1 1 calc R U . . .
C60 C 0.7519(3) 0.51863(17) 0.42952(8) 0.0596(8) Uani 1 1 d . . . . .
H60A H 0.757192 0.545859 0.450295 0.089 Uiso 1 1 calc R U . . .
H60B H 0.729920 0.548667 0.410010 0.089 Uiso 1 1 calc R U . . .
H60C H 0.821725 0.498093 0.427870 0.089 Uiso 1 1 calc R U . . .
C61 C 0.9203(2) 0.33631(16) 0.52149(7) 0.0462(6) Uani 1 1 d . . . . .
H61 H 0.915587 0.311532 0.543066 0.055 Uiso 1 1 calc R U . . .
C62 C 0.9901(3) 0.4001(2) 0.53026(10) 0.0668(9) Uani 1 1 d . . . . .
H62A H 1.002445 0.423020 0.509445 0.100 Uiso 1 1 calc R U . . .
H62B H 1.058911 0.386103 0.543275 0.100 Uiso 1 1 calc R U . . .
H62C H 0.953889 0.431973 0.543703 0.100 Uiso 1 1 calc R U . . .
C63 C 0.9704(3) 0.2870(2) 0.49905(9) 0.0661(9) Uani 1 1 d . . . . .
H63A H 0.926081 0.245360 0.495066 0.099 Uiso 1 1 calc R U . . .
H63B H 1.042312 0.274197 0.510128 0.099 Uiso 1 1 calc R U . . .
H63C H 0.975060 0.309464 0.477449 0.099 Uiso 1 1 calc R U . . .
C64 C 0.75293(18) 0.09097(11) 0.56720(5) 0.0298(4) Uani 1 1 d . . . . .
C65 C 0.65702(18) 0.05307(12) 0.56083(5) 0.0319(4) Uani 1 1 d . . . . .
C66 C 0.66169(19) -0.01781(12) 0.55482(5) 0.0345(5) Uani 1 1 d . . . . .
H66 H 0.596765 -0.043204 0.550337 0.041 Uiso 1 1 calc R U . . .
C67 C 0.7573(2) -0.05223(12) 0.55515(5) 0.0352(5) Uani 1 1 d . . . . .
C68 C 0.8515(2) -0.01434(12) 0.56260(6) 0.0375(5) Uani 1 1 d . . . . .
H68 H 0.918081 -0.037516 0.563479 0.045 Uiso 1 1 calc R U . . .
C69 C 0.85150(19) 0.05654(12) 0.56883(5) 0.0340(5) Uani 1 1 d . . . . .
C70 C 0.54927(19) 0.08816(13) 0.56013(6) 0.0374(5) Uani 1 1 d . . . . .
H70 H 0.563666 0.136949 0.567673 0.045 Uiso 1 1 calc R U . . .
C71 C 0.4858(3) 0.09076(19) 0.52470(8) 0.0614(8) Uani 1 1 d . . . . .
H71A H 0.531146 0.109221 0.509098 0.092 Uiso 1 1 calc R U . . .
H71B H 0.423230 0.120654 0.524545 0.092 Uiso 1 1 calc R U . . .
H71C H 0.462192 0.044086 0.517610 0.092 Uiso 1 1 calc R U . . .
C72 C 0.4840(2) 0.05464(17) 0.58477(8) 0.0546(7) Uani 1 1 d . . . . .
H72A H 0.467942 0.006662 0.578014 0.082 Uiso 1 1 calc R U . . .
H72B H 0.416975 0.080152 0.584517 0.082 Uiso 1 1 calc R U . . .
H72C H 0.525241 0.055606 0.607565 0.082 Uiso 1 1 calc R U . . .
C73 C 0.7593(2) -0.12919(13) 0.54698(6) 0.0421(5) Uani 1 1 d . . . . .
H73 H 0.683523 -0.145579 0.541966 0.051 Uiso 1 1 calc R U . . .
C74 C 0.8116(2) -0.14273(15) 0.51585(7) 0.0513(6) Uani 1 1 d . . . . .
H74A H 0.887634 -0.130588 0.520720 0.077 Uiso 1 1 calc R U . . .
H74B H 0.776423 -0.114581 0.497027 0.077 Uiso 1 1 calc R U . . .
H74C H 0.804259 -0.191721 0.509797 0.077 Uiso 1 1 calc R U . . .
C75 C 0.8156(4) -0.17087(16) 0.57672(9) 0.0753(11) Uani 1 1 d . . . . .
H75A H 0.890462 -0.156174 0.581998 0.113 Uiso 1 1 calc R U . . .
H75B H 0.812633 -0.220075 0.570913 0.113 Uiso 1 1 calc R U . . .
H75C H 0.779877 -0.163212 0.596385 0.113 Uiso 1 1 calc R U . . .
C76 C 0.9573(2) 0.09535(13) 0.57620(7) 0.0425(5) Uani 1 1 d . . . . .
H76 H 0.941040 0.143295 0.583155 0.051 Uiso 1 1 calc R U . . .
C77 C 1.0082(3) 0.1011(2) 0.54455(9) 0.0711(10) Uani 1 1 d . . . . .
H77A H 1.076834 0.125301 0.549793 0.107 Uiso 1 1 calc R U . . .
H77B H 0.960601 0.126882 0.527331 0.107 Uiso 1 1 calc R U . . .
H77C H 1.020199 0.054717 0.536068 0.107 Uiso 1 1 calc R U . . .
C78 C 1.0329(3) 0.0634(2) 0.60501(9) 0.0673(9) Uani 1 1 d . . . . .
H78A H 1.052386 0.016770 0.598686 0.101 Uiso 1 1 calc R U . . .
H78B H 0.997699 0.060984 0.625067 0.101 Uiso 1 1 calc R U . . .
H78C H 1.097600 0.091803 0.609942 0.101 Uiso 1 1 calc R U . . .
K1 K 0.32692(4) 0.30667(3) 0.67130(2) 0.03964(12) Uani 1 1 d . . . . .
O101 O 0.40107(15) 0.26491(10) 0.74226(5) 0.0454(4) Uani 1 1 d . . . . .
O102 O 0.21016(14) 0.34167(10) 0.72479(5) 0.0441(4) Uani 1 1 d . . . . .
O103 O 0.09198(15) 0.31891(12) 0.66145(5) 0.0532(5) Uani 1 1 d . . . . .
O104 O 0.20064(16) 0.28494(12) 0.60773(5) 0.0552(5) Uani 1 1 d . . . . .
O105 O 0.39708(16) 0.21472(11) 0.62332(5) 0.0500(4) Uani 1 1 d . . . . .
O106 O 0.50660(16) 0.22682(10) 0.69010(5) 0.0479(4) Uani 1 1 d . . . . .
C101 C 0.3704(2) 0.31980(14) 0.76243(6) 0.0457(6) Uani 1 1 d . . . . .
H10A H 0.398059 0.364262 0.755180 0.055 Uiso 1 1 calc R U . . .
H10B H 0.400729 0.312131 0.786408 0.055 Uiso 1 1 calc R U . . .
C102 C 0.2508(2) 0.32198(14) 0.75838(7) 0.0465(6) Uani 1 1 d . . . . .
H10C H 0.222673 0.275947 0.763231 0.056 Uiso 1 1 calc R U . . .
H10D H 0.227897 0.355636 0.774404 0.056 Uiso 1 1 calc R U . . .
C103 C 0.0962(2) 0.34521(16) 0.71921(8) 0.0531(7) Uani 1 1 d . . . . .
H10E H 0.072013 0.378638 0.735108 0.064 Uiso 1 1 calc R U . . .
H10F H 0.066064 0.299382 0.723365 0.064 Uiso 1 1 calc R U . . .
C104 C 0.0569(2) 0.36724(16) 0.68376(8) 0.0556(7) Uani 1 1 d . . . . .
H10G H -0.022296 0.369552 0.679886 0.067 Uiso 1 1 calc R U . . .
H10H H 0.085032 0.413683 0.679721 0.067 Uiso 1 1 calc R U . . .
C105 C 0.0489(2) 0.3319(2) 0.62706(8) 0.0660(9) Uani 1 1 d . . . . .
H10I H 0.071814 0.377996 0.620291 0.079 Uiso 1 1 calc R U . . .
H10J H -0.030235 0.331069 0.624077 0.079 Uiso 1 1 calc R U . . .
C106 C 0.0879(2) 0.2778(2) 0.60574(8) 0.0646(9) Uani 1 1 d . . . . .
H10K H 0.070563 0.231432 0.613766 0.077 Uiso 1 1 calc R U . . .
H10L H 0.052683 0.282987 0.582054 0.077 Uiso 1 1 calc R U . . .
C107 C 0.2432(3) 0.2412(2) 0.58451(8) 0.0634(8) Uani 1 1 d . . . . .
H10M H 0.217148 0.256251 0.561091 0.076 Uiso 1 1 calc R U . . .
H10N H 0.219683 0.192985 0.587072 0.076 Uiso 1 1 calc R U . . .
C108 C 0.3626(3) 0.24540(18) 0.59165(7) 0.0564(7) Uani 1 1 d . . . . .
H10O H 0.394031 0.220795 0.573910 0.068 Uiso 1 1 calc R U . . .
H10P H 0.385839 0.294248 0.591925 0.068 Uiso 1 1 calc R U . . .
C109 C 0.5108(2) 0.21770(15) 0.63166(7) 0.0499(6) Uani 1 1 d . . . . .
H10Q H 0.534859 0.266410 0.632326 0.060 Uiso 1 1 calc R U . . .
H10R H 0.544078 0.193156 0.614301 0.060 Uiso 1 1 calc R U . . .
C110 C 0.5443(2) 0.18479(15) 0.66531(8) 0.0525(7) Uani 1 1 d . . . . .
H11A H 0.513568 0.137808 0.665533 0.063 Uiso 1 1 calc R U . . .
H11B H 0.623293 0.181003 0.670136 0.063 Uiso 1 1 calc R U . . .
C111 C 0.5406(2) 0.20204(16) 0.72336(8) 0.0532(7) Uani 1 1 d . . . . .
H11C H 0.618765 0.193508 0.727015 0.064 Uiso 1 1 calc R U . . .
H11D H 0.503822 0.158142 0.726901 0.064 Uiso 1 1 calc R U . . .
C112 C 0.5136(2) 0.25576(16) 0.74741(7) 0.0494(6) Uani 1 1 d . . . . .
H11E H 0.538759 0.240939 0.770926 0.059 Uiso 1 1 calc R U . . .
H11F H 0.549271 0.299871 0.743492 0.059 Uiso 1 1 calc R U . . .
C1R C 0.7694(8) 0.0457(4) 0.47063(19) 0.096(2) Uani 0.581(3) 1 d D U P D 1
H1R1 H 0.721690 0.045595 0.487681 0.144 Uiso 0.581(3) 1 calc R U P D 1
H1R2 H 0.843760 0.041576 0.481770 0.144 Uiso 0.581(3) 1 calc R U P D 1
H1R3 H 0.751643 0.006629 0.455245 0.144 Uiso 0.581(3) 1 calc R U P D 1
C2R C 0.7555(6) 0.1121(3) 0.45100(16) 0.128(2) Uani 0.581(3) 1 d G U P D 1
C3R C 0.8397(6) 0.1258(4) 0.4335(2) 0.148(3) Uani 0.581(3) 1 d DG U P D 1
H3R H 0.898569 0.094813 0.435093 0.177 Uiso 0.581(3) 1 calc R U P D 1
C4R C 0.8378(7) 0.1847(5) 0.4137(2) 0.152(3) Uani 0.581(3) 1 d G U P D 1
H4R H 0.895396 0.194071 0.401686 0.183 Uiso 0.581(3) 1 calc R U P D 1
C5R C 0.7517(8) 0.2300(4) 0.41131(19) 0.149(3) Uani 0.581(3) 1 d G U P D 1
H5R H 0.750458 0.270323 0.397749 0.179 Uiso 0.581(3) 1 calc R U P D 1
C6R C 0.6675(7) 0.2164(4) 0.4288(2) 0.144(2) Uani 0.581(3) 1 d G U P D 1
H6R H 0.608692 0.247318 0.427219 0.173 Uiso 0.581(3) 1 calc R U P D 1
C7R C 0.6694(6) 0.1574(4) 0.4487(2) 0.142(2) Uani 0.581(3) 1 d DG U P D 1
H7R H 0.611862 0.148060 0.460627 0.171 Uiso 0.581(3) 1 calc R U P D 1
C1S C 0.5382(19) 0.1765(11) 0.4131(5) 0.122(4) Uani 0.250(3) 1 d D U P E 2
H1S1 H 0.551332 0.222883 0.404840 0.183 Uiso 0.250(3) 1 calc R U P E 2
H1S2 H 0.490022 0.179686 0.429956 0.183 Uiso 0.250(3) 1 calc R U P E 2
H1S3 H 0.505113 0.147767 0.394215 0.183 Uiso 0.250(3) 1 calc R U P E 2
C2S C 0.6410(13) 0.1452(8) 0.4287(4) 0.141(3) Uani 0.250(3) 1 d G U P E 2
C3S C 0.6451(14) 0.0994(9) 0.4555(4) 0.139(3) Uani 0.250(3) 1 d DG U P E 2
H3S H 0.581700 0.088555 0.464402 0.167 Uiso 0.250(3) 1 calc R U P E 2
C4S C 0.7419(17) 0.0695(10) 0.4694(4) 0.131(3) Uani 0.250(3) 1 d G U P E 2
H4S H 0.744688 0.038198 0.487750 0.158 Uiso 0.250(3) 1 calc R U P E 2
C5S C 0.8346(14) 0.0854(11) 0.4564(5) 0.136(3) Uani 0.250(3) 1 d G U P E 2
H5S H 0.900760 0.064908 0.465892 0.164 Uiso 0.250(3) 1 calc R U P E 2
C6S C 0.8305(13) 0.1311(12) 0.4296(5) 0.143(3) Uani 0.250(3) 1 d G U P E 2
H6S H 0.893846 0.141975 0.420686 0.172 Uiso 0.250(3) 1 calc R U P E 2
C7S C 0.7337(15) 0.1610(9) 0.4157(4) 0.143(2) Uani 0.250(3) 1 d DG U P E 2
H7S H 0.730859 0.192333 0.397337 0.171 Uiso 0.250(3) 1 calc R U P E 2
C1V C 0.852(2) 0.1140(19) 0.4547(8) 0.133(5) Uani 0.169(3) 1 d D U P F 3
H1V1 H 0.875619 0.151351 0.470509 0.200 Uiso 0.169(3) 1 calc R U P F 3
H1V2 H 0.904025 0.107351 0.439329 0.200 Uiso 0.169(3) 1 calc R U P F 3
H1V3 H 0.845010 0.071179 0.467215 0.200 Uiso 0.169(3) 1 calc R U P F 3
C2V C 0.7440(17) 0.1325(12) 0.4344(5) 0.141(2) Uani 0.169(3) 1 d DG U P F 3
C3V C 0.703(2) 0.1987(11) 0.4362(6) 0.141(3) Uani 0.169(3) 1 d DG U P F 3
H3V H 0.743055 0.232993 0.449512 0.169 Uiso 0.169(3) 1 calc R U P F 3
C4V C 0.602(2) 0.2146(12) 0.4186(7) 0.138(3) Uani 0.169(3) 1 d G U P F 3
H4V H 0.573788 0.259777 0.419825 0.165 Uiso 0.169(3) 1 calc R U P F 3
C5V C 0.5429(19) 0.1643(16) 0.3992(6) 0.136(4) Uani 0.169(3) 1 d G U P F 3
H5V H 0.474225 0.175192 0.387106 0.164 Uiso 0.169(3) 1 calc R U P F 3
C6V C 0.584(2) 0.0982(14) 0.3974(6) 0.146(4) Uani 0.169(3) 1 d G U P F 3
H6V H 0.543928 0.063823 0.384074 0.175 Uiso 0.169(3) 1 calc R U P F 3
C7V C 0.685(2) 0.0823(11) 0.4150(6) 0.142(3) Uani 0.169(3) 1 d DG U P F 3
H7V H 0.713195 0.037038 0.413761 0.171 Uiso 0.169(3) 1 calc R U P F 3
C1T C 0.7309(10) 0.5190(5) 0.5527(2) 0.080(3) Uani 0.545(7) 1 d . . P G 1
H1T1 H 0.706814 0.557144 0.537318 0.120 Uiso 0.545(7) 1 calc R U P G 1
H1T2 H 0.674600 0.507566 0.566023 0.120 Uiso 0.545(7) 1 calc R U P G 1
H1T3 H 0.746439 0.478550 0.539659 0.120 Uiso 0.545(7) 1 calc R U P G 1
C2T C 0.8331(4) 0.5409(3) 0.57662(12) 0.0582(16) Uani 0.545(7) 1 d G U P G 1
C3T C 0.8578(4) 0.5121(3) 0.60853(13) 0.057(2) Uani 0.545(7) 1 d G U P G 1
H3T H 0.812312 0.477916 0.615699 0.068 Uiso 0.545(7) 1 calc R U P G 1
C4T C 0.9489(4) 0.5331(3) 0.62997(13) 0.0654(18) Uani 0.545(7) 1 d G U P G 1
H4T H 0.965787 0.513337 0.651823 0.079 Uiso 0.545(7) 1 calc R U P G 1
C5T C 1.0152(4) 0.5830(3) 0.61951(14) 0.075(2) Uani 0.545(7) 1 d G U P G 1
H5T H 1.077598 0.597373 0.634199 0.090 Uiso 0.545(7) 1 calc R U P G 1
C6T C 0.9906(5) 0.6118(4) 0.58761(14) 0.086(2) Uani 0.545(7) 1 d G U P G 1
H6T H 1.036044 0.645942 0.580441 0.103 Uiso 0.545(7) 1 calc R U P G 1
C7T C 0.8995(5) 0.5908(3) 0.56616(13) 0.074(3) Uani 0.545(7) 1 d G U P G 1
H7T H 0.882575 0.610523 0.544305 0.088 Uiso 0.545(7) 1 calc R U P G 1
C1U C 0.9929(9) 0.5610(6) 0.6346(3) 0.075(3) Uani 0.455(7) 1 d . . P G 2
H1U1 H 0.954643 0.559596 0.653999 0.112 Uiso 0.455(7) 1 calc R U P G 2
H1U2 H 1.032024 0.604689 0.634646 0.112 Uiso 0.455(7) 1 calc R U P G 2
H1U3 H 1.043567 0.522388 0.635983 0.112 Uiso 0.455(7) 1 calc R U P G 2
C2U C 0.9125(6) 0.5551(4) 0.60193(18) 0.0571(18) Uani 0.455(7) 1 d . U P G 2
C3U C 0.8287(9) 0.5102(6) 0.5984(3) 0.059(2) Uani 0.455(7) 1 d . U P G 2
H3U H 0.821246 0.479985 0.616572 0.071 Uiso 0.455(7) 1 calc R U P G 2
C4U C 0.7533(8) 0.5069(5) 0.5691(3) 0.065(2) Uani 0.455(7) 1 d . U P G 2
H4U H 0.693817 0.476586 0.567777 0.078 Uiso 0.455(7) 1 calc R U P G 2
C5U C 0.7660(9) 0.5476(7) 0.5425(3) 0.080(3) Uani 0.455(7) 1 d . U P G 2
H5U H 0.718084 0.544407 0.521778 0.096 Uiso 0.455(7) 1 calc R U P G 2
C6U C 0.8492(9) 0.5931(6) 0.5461(3) 0.092(3) Uani 0.455(7) 1 d . U P G 2
H6U H 0.858209 0.622737 0.527912 0.110 Uiso 0.455(7) 1 calc R U P G 2
C7U C 0.9211(11) 0.5969(8) 0.5760(4) 0.076(3) Uani 0.455(7) 1 d . U P G 2
H7U H 0.977457 0.629814 0.578093 0.092 Uiso 0.455(7) 1 calc R U P G 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
P1 O1 1.501(2) . ?
P1 N1 1.5822(19) . ?
O1 K1 2.634(2) . ?
N1 C1 1.377(3) . ?
C1 C6 1.426(3) . ?
C1 C2 1.426(3) . ?
C2 C3 1.385(3) . ?
C2 C7 1.490(3) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(3) . ?
C5 H5 0.9500 . ?
C6 C43 1.491(3) . ?
C7 C12 1.392(3) . ?
C7 C8 1.393(3) . ?
C8 C9 1.401(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(3) . ?
C9 C13 1.496(3) . ?
C10 C11 1.399(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 C28 1.501(3) . ?
C12 H12 0.9500 . ?
C13 C18 1.399(3) . ?
C13 C14 1.408(3) . ?
C14 C15 1.389(3) . ?
C14 C19 1.527(3) . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(3) . ?
C16 C22 1.523(3) . ?
C17 C18 1.398(3) . ?
C17 H17 0.9500 . ?
C18 C25 1.520(3) . ?
C19 C20 1.354(7) . ?
C19 C21A 1.406(7) . ?
C19 C21 1.611(7) . ?
C19 C20A 1.612(7) . ?
C19 H19 1.0000 . ?
C19 H19A 1.0000 . ?
C20 K1 3.533(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 C24 1.519(4) . ?
C22 C23 1.521(4) . ?
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 C27 1.524(6) . ?
C25 C26D 1.539(11) . ?
C25 C26 1.548(7) . ?
C25 C27D 1.555(12) . ?
C25 H25 1.0000 . ?
C25 H25D 1.0000 . ?
C26D H26D 0.9800 . ?
C26D H26E 0.9800 . ?
C26D H26F 0.9800 . ?
C27D H27D 0.9800 . ?
C27D H27E 0.9800 . ?
C27D H27F 0.9800 . ?
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 1.397(3) . ?
C28 C33 1.407(3) . ?
C29 C30 1.400(4) . ?
C29 C34 1.521(4) . ?
C30 C31 1.383(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(4) . ?
C31 C37 1.529(4) . ?
C32 C33 1.395(4) . ?
C32 H32 0.9500 . ?
C33 C40 1.519(4) . ?
C34 C35 1.490(5) . ?
C34 C36 1.516(4) . ?
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 C38D 1.390(10) . ?
C37 C39D 1.432(10) . ?
C37 C39 1.486(7) . ?
C37 C38 1.493(7) . ?
C37 H37D 1.0000 . ?
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 . ?
C38D H38D 0.9800 . ?
C38D H38E 0.9800 . ?
C38D H38F 0.9800 . ?
C39D H39D 0.9800 . ?
C39D H39E 0.9800 . ?
C39D H39F 0.9800 . ?
C40 C42 1.511(5) . ?
C40 C41 1.518(5) . ?
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 C48 1.404(3) . ?
C43 C44 1.406(3) . ?
C44 C45 1.397(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(3) . ?
C45 C49 1.502(3) . ?
C46 C47 1.396(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(3) . ?
C47 C64 1.501(3) . ?
C48 H48 0.9500 . ?
C49 C54 1.403(3) . ?
C49 C50 1.406(3) . ?
C50 C51 1.395(3) . ?
C50 C55 1.518(3) . ?
C51 C52 1.387(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.389(4) . ?
C52 C58 1.518(3) . ?
C53 C54 1.394(3) . ?
C53 H53 0.9500 . ?
C54 C61 1.524(3) . ?
C55 C56 1.525(4) . ?
C55 C57 1.531(5) . ?
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 C60 1.521(4) . ?
C58 C59 1.525(4) . ?
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 1.517(5) . ?
C61 C62 1.526(5) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C69 1.406(3) . ?
C64 C65 1.407(3) . ?
C65 C66 1.396(3) . ?
C65 C70 1.519(3) . ?
C66 C67 1.380(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.391(4) . ?
C67 C73 1.527(3) . ?
C68 C69 1.395(3) . ?
C68 H68 0.9500 . ?
C69 C76 1.523(3) . ?
C70 C71 1.520(4) . ?
C70 C72 1.528(4) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C75 1.522(4) . ?
C73 C74 1.524(3) . ?
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 1.513(4) . ?
C76 C77 1.515(4) . ?
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 O106 2.7549(19) . ?
K1 O104 2.822(2) . ?
K1 O105 2.863(2) . ?
K1 O102 2.8702(18) . ?
K1 O103 2.946(2) . ?
K1 O101 2.9678(19) . ?
K1 C109 3.473(3) . ?
K1 C108 3.504(3) . ?
O101 C112 1.417(3) . ?
O101 C101 1.426(3) . ?
O102 C102 1.418(3) . ?
O102 C103 1.426(3) . ?
O103 C104 1.414(4) . ?
O103 C105 1.424(4) . ?
O104 C106 1.422(4) . ?
O104 C107 1.425(4) . ?
O105 C108 1.409(4) . ?
O105 C109 1.426(3) . ?
O106 C111 1.420(3) . ?
O106 C110 1.424(3) . ?
C101 C102 1.497(4) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.494(4) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.484(5) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.495(5) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 C110 1.493(4) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.495(4) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C1R C2R 1.504(10) . ?
C1R H1R1 0.9800 . ?
C1R H1R2 0.9800 . ?
C1R H1R3 0.9800 . ?
C2R C3R 1.3900 . ?
C2R C7R 1.3900 . ?
C3R C4R 1.3900 . ?
C3R H3R 0.9500 . ?
C4R C5R 1.3900 . ?
C4R H4R 0.9500 . ?
C5R C6R 1.3900 . ?
C5R H5R 0.9500 . ?
C6R C7R 1.3900 . ?
C6R H6R 0.9500 . ?
C7R H7R 0.9500 . ?
C1S C2S 1.48(2) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.3900 . ?
C2S C7S 1.3900 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S C7S 1.3900 . ?
C6S H6S 0.9500 . ?
C7S H7S 0.9500 . ?
C1V C2V 1.515(19) . ?
C1V H1V1 0.9800 . ?
C1V H1V2 0.9800 . ?
C1V H1V3 0.9800 . ?
C2V C3V 1.3900 . ?
C2V C7V 1.3900 . ?
C3V C4V 1.3900 . ?
C3V H3V 0.9500 . ?
C4V C5V 1.3900 . ?
C4V H4V 0.9500 . ?
C5V C6V 1.3900 . ?
C5V H5V 0.9500 . ?
C6V C7V 1.3900 . ?
C6V H6V 0.9500 . ?
C7V H7V 0.9500 . ?
C1T C2T 1.543(12) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C7T 1.387(4) . ?
C2T C3T 1.387(4) . ?
C3T C4T 1.387(4) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.387(4) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.387(4) . ?
C5T H5T 0.9500 . ?
C6T C7T 1.387(4) . ?
C6T H6T 0.9500 . ?
C7T H7T 0.9500 . ?
C1U C2U 1.532(13) . ?
C1U H1U1 0.9800 . ?
C1U H1U2 0.9800 . ?
C1U H1U3 0.9800 . ?
C2U C7U 1.334(14) . ?
C2U C3U 1.362(13) . ?
C3U C4U 1.396(14) . ?
C3U H3U 0.9500 . ?
C4U C5U 1.357(14) . ?
C4U H4U 0.9500 . ?
C5U C6U 1.363(18) . ?
C5U H5U 0.9500 . ?
C6U C7U 1.391(17) . ?
C6U H6U 0.9500 . ?
C7U H7U 0.9500 . ?
 
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
O1 P1 N1 116.85(11) . . ?
P1 O1 K1 167.60(13) . . ?
C1 N1 P1 131.50(15) . . ?
N1 C1 C6 122.83(17) . . ?
N1 C1 C2 119.15(18) . . ?
C6 C1 C2 117.98(18) . . ?
C3 C2 C1 120.98(19) . . ?
C3 C2 C7 118.13(17) . . ?
C1 C2 C7 120.80(18) . . ?
C2 C3 C4 120.79(18) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 122.1(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.83(17) . . ?
C5 C6 C43 117.76(18) . . ?
C1 C6 C43 123.36(18) . . ?
C12 C7 C8 118.42(19) . . ?
C12 C7 C2 120.15(18) . . ?
C8 C7 C2 121.09(19) . . ?
C7 C8 C9 121.2(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 119.18(18) . . ?
C10 C9 C13 123.09(19) . . ?
C8 C9 C13 117.68(19) . . ?
C9 C10 C11 120.30(19) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.3(2) . . ?
C12 C11 C28 118.04(18) . . ?
C10 C11 C28 122.45(19) . . ?
C11 C12 C7 121.58(18) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C18 C13 C14 120.10(19) . . ?
C18 C13 C9 119.67(19) . . ?
C14 C13 C9 120.03(19) . . ?
C15 C14 C13 118.7(2) . . ?
C15 C14 C19 120.1(2) . . ?
C13 C14 C19 121.11(19) . . ?
C14 C15 C16 122.3(2) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C17 C16 C15 117.9(2) . . ?
C17 C16 C22 122.8(2) . . ?
C15 C16 C22 119.3(2) . . ?
C16 C17 C18 121.9(2) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C13 119.0(2) . . ?
C17 C18 C25 119.7(2) . . ?
C13 C18 C25 121.4(2) . . ?
C20 C19 C14 112.0(3) . . ?
C21A C19 C14 116.4(3) . . ?
C20 C19 C21 113.0(5) . . ?
C14 C19 C21 108.4(3) . . ?
C21A C19 C20A 111.0(4) . . ?
C14 C19 C20A 113.5(3) . . ?
C20 C19 H19 107.7 . . ?
C14 C19 H19 107.7 . . ?
C21 C19 H19 107.7 . . ?
C21A C19 H19A 104.8 . . ?
C14 C19 H19A 104.8 . . ?
C20A C19 H19A 104.8 . . ?
C19 C20 K1 149.4(5) . . ?
C19 C20 H20A 109.5 . . ?
K1 C20 H20A 97.8 . . ?
C19 C20 H20B 109.5 . . ?
K1 C20 H20B 72.6 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
K1 C20 H20C 45.8 . . ?
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 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C24 C22 C23 109.5(2) . . ?
C24 C22 C16 110.3(2) . . ?
C23 C22 C16 113.9(2) . . ?
C24 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C16 C22 H22 107.6 . . ?
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 . . ?
C18 C25 C27 112.4(4) . . ?
C18 C25 C26D 114.0(7) . . ?
C18 C25 C26 109.4(4) . . ?
C27 C25 C26 111.5(5) . . ?
C18 C25 C27D 107.7(7) . . ?
C26D C25 C27D 111.1(9) . . ?
C18 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C18 C25 H25D 107.9 . . ?
C26D C25 H25D 107.9 . . ?
C27D C25 H25D 107.9 . . ?
C25 C26D H26D 109.5 . . ?
C25 C26D H26E 109.5 . . ?
H26D C26D H26E 109.5 . . ?
C25 C26D H26F 109.5 . . ?
H26D C26D H26F 109.5 . . ?
H26E C26D H26F 109.5 . . ?
C25 C27D H27D 109.5 . . ?
C25 C27D H27E 109.5 . . ?
H27D C27D H27E 109.5 . . ?
C25 C27D H27F 109.5 . . ?
H27D C27D H27F 109.5 . . ?
H27E C27D H27F 109.5 . . ?
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 120.8(2) . . ?
C29 C28 C11 120.8(2) . . ?
C33 C28 C11 118.2(2) . . ?
C28 C29 C30 118.3(2) . . ?
C28 C29 C34 120.5(2) . . ?
C30 C29 C34 121.2(2) . . ?
C31 C30 C29 122.2(3) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 C31 C32 118.3(2) . . ?
C30 C31 C37 120.1(3) . . ?
C32 C31 C37 121.6(3) . . ?
C31 C32 C33 122.0(3) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C28 118.4(2) . . ?
C32 C33 C40 120.5(2) . . ?
C28 C33 C40 121.1(2) . . ?
C35 C34 C36 111.7(3) . . ?
C35 C34 C29 109.9(2) . . ?
C36 C34 C29 114.1(3) . . ?
C35 C34 H34 106.9 . . ?
C36 C34 H34 106.9 . . ?
C29 C34 H34 106.9 . . ?
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 . . ?
C38D C37 C39D 122.9(8) . . ?
C39 C37 C38 109.5(5) . . ?
C38D C37 C31 118.8(6) . . ?
C39D C37 C31 115.1(5) . . ?
C39 C37 C31 112.0(4) . . ?
C38 C37 C31 112.1(3) . . ?
C38D C37 H37D 96.0 . . ?
C39D C37 H37D 96.0 . . ?
C31 C37 H37D 96.0 . . ?
C39 C37 H37 107.7 . . ?
C38 C37 H37 107.7 . . ?
C31 C37 H37 107.7 . . ?
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 . . ?
C37 C38D H38D 109.5 . . ?
C37 C38D H38E 109.5 . . ?
H38D C38D H38E 109.5 . . ?
C37 C38D H38F 109.5 . . ?
H38D C38D H38F 109.5 . . ?
H38E C38D H38F 109.5 . . ?
C37 C39D H39D 109.5 . . ?
C37 C39D H39E 109.5 . . ?
H39D C39D H39E 109.5 . . ?
C37 C39D H39F 109.5 . . ?
H39D C39D H39F 109.5 . . ?
H39E C39D H39F 109.5 . . ?
C42 C40 C41 111.2(4) . . ?
C42 C40 C33 111.2(3) . . ?
C41 C40 C33 111.6(3) . . ?
C42 C40 H40 107.5 . . ?
C41 C40 H40 107.5 . . ?
C33 C40 H40 107.5 . . ?
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 . . ?
C48 C43 C44 117.45(18) . . ?
C48 C43 C6 119.05(18) . . ?
C44 C43 C6 123.50(19) . . ?
C45 C44 C43 121.18(19) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 C44 119.49(19) . . ?
C46 C45 C49 119.82(18) . . ?
C44 C45 C49 120.68(19) . . ?
C45 C46 C47 120.90(18) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C48 C47 C46 118.6(2) . . ?
C48 C47 C64 120.74(19) . . ?
C46 C47 C64 120.66(18) . . ?
C47 C48 C43 122.38(19) . . ?
C47 C48 H48 118.8 . . ?
C43 C48 H48 118.8 . . ?
C54 C49 C50 119.7(2) . . ?
C54 C49 C45 120.1(2) . . ?
C50 C49 C45 120.16(19) . . ?
C51 C50 C49 118.7(2) . . ?
C51 C50 C55 119.4(2) . . ?
C49 C50 C55 121.9(2) . . ?
C52 C51 C50 122.7(2) . . ?
C52 C51 H51 118.6 . . ?
C50 C51 H51 118.6 . . ?
C51 C52 C53 117.4(2) . . ?
C51 C52 C58 119.5(2) . . ?
C53 C52 C58 123.0(2) . . ?
C52 C53 C54 122.1(2) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C53 C54 C49 119.3(2) . . ?
C53 C54 C61 119.5(2) . . ?
C49 C54 C61 121.1(2) . . ?
C50 C55 C56 112.3(2) . . ?
C50 C55 C57 110.2(2) . . ?
C56 C55 C57 110.3(3) . . ?
C50 C55 H55 108.0 . . ?
C56 C55 H55 108.0 . . ?
C57 C55 H55 108.0 . . ?
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 . . ?
C52 C58 C60 113.8(2) . . ?
C52 C58 C59 110.3(2) . . ?
C60 C58 C59 110.3(3) . . ?
C52 C58 H58 107.4 . . ?
C60 C58 H58 107.4 . . ?
C59 C58 H58 107.4 . . ?
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 . . ?
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 . . ?
C63 C61 C54 110.9(2) . . ?
C63 C61 C62 111.5(3) . . ?
C54 C61 C62 112.0(2) . . ?
C63 C61 H61 107.4 . . ?
C54 C61 H61 107.4 . . ?
C62 C61 H61 107.4 . . ?
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 . . ?
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 . . ?
C69 C64 C65 119.6(2) . . ?
C69 C64 C47 120.2(2) . . ?
C65 C64 C47 120.2(2) . . ?
C66 C65 C64 119.0(2) . . ?
C66 C65 C70 119.9(2) . . ?
C64 C65 C70 121.1(2) . . ?
C67 C66 C65 122.3(2) . . ?
C67 C66 H66 118.9 . . ?
C65 C66 H66 118.9 . . ?
C66 C67 C68 117.9(2) . . ?
C66 C67 C73 120.9(2) . . ?
C68 C67 C73 121.3(2) . . ?
C67 C68 C69 122.2(2) . . ?
C67 C68 H68 118.9 . . ?
C69 C68 H68 118.9 . . ?
C68 C69 C64 118.9(2) . . ?
C68 C69 C76 119.7(2) . . ?
C64 C69 C76 121.4(2) . . ?
C65 C70 C71 111.9(2) . . ?
C65 C70 C72 111.8(2) . . ?
C71 C70 C72 111.1(2) . . ?
C65 C70 H70 107.2 . . ?
C71 C70 H70 107.2 . . ?
C72 C70 H70 107.2 . . ?
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 . . ?
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 . . ?
C75 C73 C74 110.0(3) . . ?
C75 C73 C67 111.7(2) . . ?
C74 C73 C67 111.6(2) . . ?
C75 C73 H73 107.8 . . ?
C74 C73 H73 107.8 . . ?
C67 C73 H73 107.8 . . ?
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 C77 111.7(3) . . ?
C78 C76 C69 112.2(2) . . ?
C77 C76 C69 110.4(2) . . ?
C78 C76 H76 107.4 . . ?
C77 C76 H76 107.4 . . ?
C69 C76 H76 107.4 . . ?
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 O106 82.56(6) . . ?
O1 K1 O104 93.78(6) . . ?
O106 K1 O104 119.35(7) . . ?
O1 K1 O105 80.06(6) . . ?
O106 K1 O105 60.40(6) . . ?
O104 K1 O105 59.37(6) . . ?
O1 K1 O102 125.71(6) . . ?
O106 K1 O102 115.25(6) . . ?
O104 K1 O102 115.24(6) . . ?
O105 K1 O102 154.08(6) . . ?
O1 K1 O103 127.76(6) . . ?
O106 K1 O103 148.63(6) . . ?
O104 K1 O103 58.26(6) . . ?
O105 K1 O103 111.84(6) . . ?
O102 K1 O103 56.99(6) . . ?
O1 K1 O101 112.93(6) . . ?
O106 K1 O101 57.37(5) . . ?
O104 K1 O101 151.18(6) . . ?
O105 K1 O101 113.02(6) . . ?
O102 K1 O101 57.94(5) . . ?
O103 K1 O101 108.16(6) . . ?
O1 K1 C109 66.20(7) . . ?
O106 K1 C109 42.63(7) . . ?
O104 K1 C109 80.62(7) . . ?
O105 K1 C109 23.59(6) . . ?
O102 K1 C109 156.82(7) . . ?
O103 K1 C109 135.41(7) . . ?
O101 K1 C109 99.81(7) . . ?
O1 K1 C108 71.08(7) . . ?
O106 K1 C108 80.88(7) . . ?
O104 K1 C108 42.30(7) . . ?
O105 K1 C108 22.85(7) . . ?
O102 K1 C108 156.46(7) . . ?
O103 K1 C108 100.13(7) . . ?
O101 K1 C108 135.77(7) . . ?
C109 K1 C108 39.05(8) . . ?
O1 K1 C20 61.69(16) . . ?
O106 K1 C20 122.46(17) . . ?
O104 K1 C20 107.30(12) . . ?
O105 K1 C20 139.31(13) . . ?
O102 K1 C20 66.08(13) . . ?
O103 K1 C20 84.12(18) . . ?
O101 K1 C20 95.29(10) . . ?
C109 K1 C20 127.61(17) . . ?
C108 K1 C20 121.28(11) . . ?
C112 O101 C101 111.5(2) . . ?
C112 O101 K1 109.49(14) . . ?
C101 O101 K1 105.56(14) . . ?
C102 O102 C103 111.7(2) . . ?
C102 O102 K1 119.68(15) . . ?
C103 O102 K1 121.33(16) . . ?
C104 O103 C105 112.8(3) . . ?
C104 O103 K1 112.24(16) . . ?
C105 O103 K1 111.66(16) . . ?
C106 O104 C107 112.5(2) . . ?
C106 O104 K1 119.10(17) . . ?
C107 O104 K1 117.47(18) . . ?
C108 O105 C109 110.7(2) . . ?
C108 O105 K1 105.05(17) . . ?
C109 O105 K1 102.95(14) . . ?
C111 O106 C110 112.2(2) . . ?
C111 O106 K1 124.26(15) . . ?
C110 O106 K1 118.79(17) . . ?
O101 C101 C102 108.6(2) . . ?
O101 C101 H10A 110.0 . . ?
C102 C101 H10A 110.0 . . ?
O101 C101 H10B 110.0 . . ?
C102 C101 H10B 110.0 . . ?
H10A C101 H10B 108.3 . . ?
O102 C102 C101 108.7(2) . . ?
O102 C102 H10C 109.9 . . ?
C101 C102 H10C 109.9 . . ?
O102 C102 H10D 109.9 . . ?
C101 C102 H10D 109.9 . . ?
H10C C102 H10D 108.3 . . ?
O102 C103 C104 109.9(2) . . ?
O102 C103 H10E 109.7 . . ?
C104 C103 H10E 109.7 . . ?
O102 C103 H10F 109.7 . . ?
C104 C103 H10F 109.7 . . ?
H10E C103 H10F 108.2 . . ?
O103 C104 C103 108.9(2) . . ?
O103 C104 H10G 109.9 . . ?
C103 C104 H10G 109.9 . . ?
O103 C104 H10H 109.9 . . ?
C103 C104 H10H 109.9 . . ?
H10G C104 H10H 108.3 . . ?
O103 C105 C106 108.9(3) . . ?
O103 C105 H10I 109.9 . . ?
C106 C105 H10I 109.9 . . ?
O103 C105 H10J 109.9 . . ?
C106 C105 H10J 109.9 . . ?
H10I C105 H10J 108.3 . . ?
O104 C106 C105 108.6(3) . . ?
O104 C106 H10K 110.0 . . ?
C105 C106 H10K 110.0 . . ?
O104 C106 H10L 110.0 . . ?
C105 C106 H10L 110.0 . . ?
H10K C106 H10L 108.3 . . ?
O104 C107 C108 108.4(2) . . ?
O104 C107 H10M 110.0 . . ?
C108 C107 H10M 110.0 . . ?
O104 C107 H10N 110.0 . . ?
C108 C107 H10N 110.0 . . ?
H10M C107 H10N 108.4 . . ?
O105 C108 C107 108.1(2) . . ?
O105 C108 K1 52.10(12) . . ?
C107 C108 K1 85.57(16) . . ?
O105 C108 H10O 110.1 . . ?
C107 C108 H10O 110.1 . . ?
K1 C108 H10O 160.4 . . ?
O105 C108 H10P 110.1 . . ?
C107 C108 H10P 110.1 . . ?
K1 C108 H10P 75.3 . . ?
H10O C108 H10P 108.4 . . ?
O105 C109 C110 109.2(2) . . ?
O105 C109 K1 53.46(12) . . ?
C110 C109 K1 85.04(14) . . ?
O105 C109 H10Q 109.8 . . ?
C110 C109 H10Q 109.8 . . ?
K1 C109 H10Q 74.9 . . ?
O105 C109 H10R 109.8 . . ?
C110 C109 H10R 109.8 . . ?
K1 C109 H10R 161.7 . . ?
H10Q C109 H10R 108.3 . . ?
O106 C110 C109 108.0(2) . . ?
O106 C110 H11A 110.1 . . ?
C109 C110 H11A 110.1 . . ?
O106 C110 H11B 110.1 . . ?
C109 C110 H11B 110.1 . . ?
H11A C110 H11B 108.4 . . ?
O106 C111 C112 107.8(2) . . ?
O106 C111 H11C 110.2 . . ?
C112 C111 H11C 110.2 . . ?
O106 C111 H11D 110.2 . . ?
C112 C111 H11D 110.2 . . ?
H11C C111 H11D 108.5 . . ?
O101 C112 C111 108.6(2) . . ?
O101 C112 H11E 110.0 . . ?
C111 C112 H11E 110.0 . . ?
O101 C112 H11F 110.0 . . ?
C111 C112 H11F 110.0 . . ?
H11E C112 H11F 108.4 . . ?
C2R C1R H1R1 109.5 . . ?
C2R C1R H1R2 109.5 . . ?
H1R1 C1R H1R2 109.5 . . ?
C2R C1R H1R3 109.5 . . ?
H1R1 C1R H1R3 109.5 . . ?
H1R2 C1R H1R3 109.5 . . ?
C3R C2R C7R 120.0 . . ?
C3R C2R C1R 113.1(5) . . ?
C7R C2R C1R 126.9(5) . . ?
C2R C3R C4R 120.0 . . ?
C2R C3R H3R 120.0 . . ?
C4R C3R H3R 120.0 . . ?
C5R C4R C3R 120.0 . . ?
C5R C4R H4R 120.0 . . ?
C3R C4R H4R 120.0 . . ?
C4R C5R C6R 120.0 . . ?
C4R C5R H5R 120.0 . . ?
C6R C5R H5R 120.0 . . ?
C7R C6R C5R 120.0 . . ?
C7R C6R H6R 120.0 . . ?
C5R C6R H6R 120.0 . . ?
C6R C7R C2R 120.0 . . ?
C6R C7R H7R 120.0 . . ?
C2R C7R H7R 120.0 . . ?
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 . . ?
C3S C2S C7S 120.0 . . ?
C3S C2S C1S 120.8(8) . . ?
C7S C2S C1S 119.2(7) . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C7S C6S C5S 120.0 . . ?
C7S C6S H6S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C6S C7S C2S 120.0 . . ?
C6S C7S H7S 120.0 . . ?
C2S C7S H7S 120.0 . . ?
C2V C1V H1V1 109.5 . . ?
C2V C1V H1V2 109.5 . . ?
H1V1 C1V H1V2 109.5 . . ?
C2V C1V H1V3 109.5 . . ?
H1V1 C1V H1V3 109.5 . . ?
H1V2 C1V H1V3 109.5 . . ?
C3V C2V C7V 120.0 . . ?
C3V C2V C1V 120.3(8) . . ?
C7V C2V C1V 119.6(8) . . ?
C2V C3V C4V 120.0 . . ?
C2V C3V H3V 120.0 . . ?
C4V C3V H3V 120.0 . . ?
C5V C4V C3V 120.0 . . ?
C5V C4V H4V 120.0 . . ?
C3V C4V H4V 120.0 . . ?
C4V C5V C6V 120.0 . . ?
C4V C5V H5V 120.0 . . ?
C6V C5V H5V 120.0 . . ?
C7V C6V C5V 120.0 . . ?
C7V C6V H6V 120.0 . . ?
C5V C6V H6V 120.0 . . ?
C6V C7V C2V 120.0 . . ?
C6V C7V H7V 120.0 . . ?
C2V C7V H7V 120.0 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C7T C2T C3T 120.0 . . ?
C7T C2T C1T 119.4(5) . . ?
C3T C2T C1T 120.6(5) . . ?
C4T C3T C2T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C6T C5T C4T 120.0 . . ?
C6T C5T H5T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C5T C6T C7T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C7T C6T H6T 120.0 . . ?
C2T C7T C6T 120.0 . . ?
C2T C7T H7T 120.0 . . ?
C6T C7T H7T 120.0 . . ?
C2U C1U H1U1 109.5 . . ?
C2U C1U H1U2 109.5 . . ?
H1U1 C1U H1U2 109.5 . . ?
C2U C1U H1U3 109.5 . . ?
H1U1 C1U H1U3 109.5 . . ?
H1U2 C1U H1U3 109.5 . . ?
C7U C2U C3U 117.6(10) . . ?
C7U C2U C1U 119.8(10) . . ?
C3U C2U C1U 122.5(8) . . ?
C2U C3U C4U 122.3(10) . . ?
C2U C3U H3U 118.9 . . ?
C4U C3U H3U 118.9 . . ?
C5U C4U C3U 119.3(10) . . ?
C5U C4U H4U 120.4 . . ?
C3U C4U H4U 120.4 . . ?
C4U C5U C6U 118.3(10) . . ?
C4U C5U H5U 120.8 . . ?
C6U C5U H5U 120.8 . . ?
C5U C6U C7U 121.2(9) . . ?
C5U C6U H6U 119.4 . . ?
C7U C6U H6U 119.4 . . ?
C2U C7U C6U 121.2(12) . . ?
C2U C7U H7U 119.4 . . ?
C6U C7U H7U 119.4 . . ?
 
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 -93.0(6) . . . . ?
O1 P1 N1 C1 -11.5(2) . . . . ?
P1 N1 C1 C6 121.2(2) . . . . ?
P1 N1 C1 C2 -61.2(3) . . . . ?
N1 C1 C2 C3 177.8(2) . . . . ?
C6 C1 C2 C3 -4.6(3) . . . . ?
N1 C1 C2 C7 -5.9(3) . . . . ?
C6 C1 C2 C7 171.84(18) . . . . ?
C1 C2 C3 C4 3.4(3) . . . . ?
C7 C2 C3 C4 -173.1(2) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 -3.7(4) . . . . ?
C4 C5 C6 C1 2.4(3) . . . . ?
C4 C5 C6 C43 -175.1(2) . . . . ?
N1 C1 C6 C5 179.30(19) . . . . ?
C2 C1 C6 C5 1.7(3) . . . . ?
N1 C1 C6 C43 -3.3(3) . . . . ?
C2 C1 C6 C43 179.07(18) . . . . ?
C3 C2 C7 C12 107.2(2) . . . . ?
C1 C2 C7 C12 -69.3(3) . . . . ?
C3 C2 C7 C8 -65.9(3) . . . . ?
C1 C2 C7 C8 117.6(2) . . . . ?
C12 C7 C8 C9 -1.3(3) . . . . ?
C2 C7 C8 C9 171.89(19) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C7 C8 C9 C13 -177.65(19) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C13 C9 C10 C11 178.3(2) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C9 C10 C11 C28 -174.5(2) . . . . ?
C10 C11 C12 C7 -1.1(3) . . . . ?
C28 C11 C12 C7 173.6(2) . . . . ?
C8 C7 C12 C11 1.8(3) . . . . ?
C2 C7 C12 C11 -171.49(19) . . . . ?
C10 C9 C13 C18 -95.3(3) . . . . ?
C8 C9 C13 C18 82.4(3) . . . . ?
C10 C9 C13 C14 89.8(3) . . . . ?
C8 C9 C13 C14 -92.5(3) . . . . ?
C18 C13 C14 C15 -2.7(3) . . . . ?
C9 C13 C14 C15 172.2(2) . . . . ?
C18 C13 C14 C19 180.0(2) . . . . ?
C9 C13 C14 C19 -5.2(3) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C19 C14 C15 C16 177.7(2) . . . . ?
C14 C15 C16 C17 2.4(4) . . . . ?
C14 C15 C16 C22 -178.7(2) . . . . ?
C15 C16 C17 C18 -3.0(4) . . . . ?
C22 C16 C17 C18 178.2(2) . . . . ?
C16 C17 C18 C13 0.7(4) . . . . ?
C16 C17 C18 C25 -179.2(3) . . . . ?
C14 C13 C18 C17 2.2(3) . . . . ?
C9 C13 C18 C17 -172.7(2) . . . . ?
C14 C13 C18 C25 -178.0(2) . . . . ?
C9 C13 C18 C25 7.2(4) . . . . ?
C15 C14 C19 C20 -76.4(6) . . . . ?
C13 C14 C19 C20 100.9(5) . . . . ?
C15 C14 C19 C21A 88.7(5) . . . . ?
C13 C14 C19 C21A -94.0(5) . . . . ?
C15 C14 C19 C21 48.9(5) . . . . ?
C13 C14 C19 C21 -133.8(4) . . . . ?
C15 C14 C19 C20A -42.1(5) . . . . ?
C13 C14 C19 C20A 135.2(4) . . . . ?
C14 C19 C20 K1 -36.6(11) . . . . ?
C21 C19 C20 K1 -159.4(9) . . . . ?
C17 C16 C22 C24 91.1(3) . . . . ?
C15 C16 C22 C24 -87.7(3) . . . . ?
C17 C16 C22 C23 -32.5(3) . . . . ?
C15 C16 C22 C23 148.7(2) . . . . ?
C17 C18 C25 C27 -57.9(6) . . . . ?
C13 C18 C25 C27 122.3(5) . . . . ?
C17 C18 C25 C26D 38.8(10) . . . . ?
C13 C18 C25 C26D -141.0(9) . . . . ?
C17 C18 C25 C26 66.5(5) . . . . ?
C13 C18 C25 C26 -113.3(5) . . . . ?
C17 C18 C25 C27D -85.0(8) . . . . ?
C13 C18 C25 C27D 95.2(8) . . . . ?
C12 C11 C28 C29 88.2(3) . . . . ?
C10 C11 C28 C29 -97.4(3) . . . . ?
C12 C11 C28 C33 -86.2(3) . . . . ?
C10 C11 C28 C33 88.2(3) . . . . ?
C33 C28 C29 C30 1.5(3) . . . . ?
C11 C28 C29 C30 -172.7(2) . . . . ?
C33 C28 C29 C34 -177.7(2) . . . . ?
C11 C28 C29 C34 8.0(3) . . . . ?
C28 C29 C30 C31 1.0(4) . . . . ?
C34 C29 C30 C31 -179.8(3) . . . . ?
C29 C30 C31 C32 -3.0(4) . . . . ?
C29 C30 C31 C37 176.2(3) . . . . ?
C30 C31 C32 C33 2.6(4) . . . . ?
C37 C31 C32 C33 -176.6(3) . . . . ?
C31 C32 C33 C28 -0.2(4) . . . . ?
C31 C32 C33 C40 178.5(2) . . . . ?
C29 C28 C33 C32 -1.9(3) . . . . ?
C11 C28 C33 C32 172.5(2) . . . . ?
C29 C28 C33 C40 179.4(2) . . . . ?
C11 C28 C33 C40 -6.2(3) . . . . ?
C28 C29 C34 C35 86.5(3) . . . . ?
C30 C29 C34 C35 -92.7(3) . . . . ?
C28 C29 C34 C36 -147.2(3) . . . . ?
C30 C29 C34 C36 33.6(4) . . . . ?
C30 C31 C37 C38D 78.8(7) . . . . ?
C32 C31 C37 C38D -102.0(8) . . . . ?
C30 C31 C37 C39D -81.3(9) . . . . ?
C32 C31 C37 C39D 97.9(9) . . . . ?
C30 C31 C37 C39 -130.0(5) . . . . ?
C32 C31 C37 C39 49.2(6) . . . . ?
C30 C31 C37 C38 106.5(5) . . . . ?
C32 C31 C37 C38 -74.4(5) . . . . ?
C32 C33 C40 C42 -59.7(4) . . . . ?
C28 C33 C40 C42 118.9(4) . . . . ?
C32 C33 C40 C41 65.1(4) . . . . ?
C28 C33 C40 C41 -116.2(3) . . . . ?
C5 C6 C43 C48 27.9(3) . . . . ?
C1 C6 C43 C48 -149.5(2) . . . . ?
C5 C6 C43 C44 -151.5(2) . . . . ?
C1 C6 C43 C44 31.1(3) . . . . ?
C48 C43 C44 C45 0.6(3) . . . . ?
C6 C43 C44 C45 -179.98(19) . . . . ?
C43 C44 C45 C46 -0.7(3) . . . . ?
C43 C44 C45 C49 178.57(19) . . . . ?
C44 C45 C46 C47 0.4(3) . . . . ?
C49 C45 C46 C47 -178.9(2) . . . . ?
C45 C46 C47 C48 0.0(3) . . . . ?
C45 C46 C47 C64 179.0(2) . . . . ?
C46 C47 C48 C43 -0.1(3) . . . . ?
C64 C47 C48 C43 -179.1(2) . . . . ?
C44 C43 C48 C47 -0.2(3) . . . . ?
C6 C43 C48 C47 -179.64(19) . . . . ?
C46 C45 C49 C54 -89.3(3) . . . . ?
C44 C45 C49 C54 91.4(3) . . . . ?
C46 C45 C49 C50 89.9(3) . . . . ?
C44 C45 C49 C50 -89.4(3) . . . . ?
C54 C49 C50 C51 0.0(3) . . . . ?
C45 C49 C50 C51 -179.2(2) . . . . ?
C54 C49 C50 C55 -179.4(2) . . . . ?
C45 C49 C50 C55 1.4(3) . . . . ?
C49 C50 C51 C52 0.3(4) . . . . ?
C55 C50 C51 C52 179.7(2) . . . . ?
C50 C51 C52 C53 0.0(4) . . . . ?
C50 C51 C52 C58 178.1(2) . . . . ?
C51 C52 C53 C54 -0.7(4) . . . . ?
C58 C52 C53 C54 -178.7(2) . . . . ?
C52 C53 C54 C49 1.0(4) . . . . ?
C52 C53 C54 C61 -179.8(2) . . . . ?
C50 C49 C54 C53 -0.6(3) . . . . ?
C45 C49 C54 C53 178.6(2) . . . . ?
C50 C49 C54 C61 -179.8(2) . . . . ?
C45 C49 C54 C61 -0.6(3) . . . . ?
C51 C50 C55 C56 57.6(3) . . . . ?
C49 C50 C55 C56 -122.9(3) . . . . ?
C51 C50 C55 C57 -65.7(3) . . . . ?
C49 C50 C55 C57 113.7(3) . . . . ?
C51 C52 C58 C60 144.2(3) . . . . ?
C53 C52 C58 C60 -37.8(4) . . . . ?
C51 C52 C58 C59 -91.3(3) . . . . ?
C53 C52 C58 C59 86.7(3) . . . . ?
C53 C54 C61 C63 -70.4(3) . . . . ?
C49 C54 C61 C63 108.8(3) . . . . ?
C53 C54 C61 C62 54.9(3) . . . . ?
C49 C54 C61 C62 -125.9(3) . . . . ?
C48 C47 C64 C69 -86.0(3) . . . . ?
C46 C47 C64 C69 94.9(3) . . . . ?
C48 C47 C64 C65 94.0(3) . . . . ?
C46 C47 C64 C65 -85.0(3) . . . . ?
C69 C64 C65 C66 -2.7(3) . . . . ?
C47 C64 C65 C66 177.24(18) . . . . ?
C69 C64 C65 C70 177.82(19) . . . . ?
C47 C64 C65 C70 -2.2(3) . . . . ?
C64 C65 C66 C67 0.5(3) . . . . ?
C70 C65 C66 C67 180.0(2) . . . . ?
C65 C66 C67 C68 1.6(3) . . . . ?
C65 C66 C67 C73 -177.3(2) . . . . ?
C66 C67 C68 C69 -1.5(3) . . . . ?
C73 C67 C68 C69 177.4(2) . . . . ?
C67 C68 C69 C64 -0.6(3) . . . . ?
C67 C68 C69 C76 -178.9(2) . . . . ?
C65 C64 C69 C68 2.7(3) . . . . ?
C47 C64 C69 C68 -177.2(2) . . . . ?
C65 C64 C69 C76 -179.1(2) . . . . ?
C47 C64 C69 C76 1.0(3) . . . . ?
C66 C65 C70 C71 -69.3(3) . . . . ?
C64 C65 C70 C71 110.2(3) . . . . ?
C66 C65 C70 C72 56.1(3) . . . . ?
C64 C65 C70 C72 -124.5(2) . . . . ?
C66 C67 C73 C75 -118.1(3) . . . . ?
C68 C67 C73 C75 63.0(3) . . . . ?
C66 C67 C73 C74 118.3(3) . . . . ?
C68 C67 C73 C74 -60.6(3) . . . . ?
C68 C69 C76 C78 -54.2(3) . . . . ?
C64 C69 C76 C78 127.6(3) . . . . ?
C68 C69 C76 C77 71.1(3) . . . . ?
C64 C69 C76 C77 -107.1(3) . . . . ?
C112 O101 C101 C102 -174.4(2) . . . . ?
K1 O101 C101 C102 66.8(2) . . . . ?
C103 O102 C102 C101 -179.6(2) . . . . ?
K1 O102 C102 C101 29.8(3) . . . . ?
O101 C101 C102 O102 -67.0(3) . . . . ?
C102 O102 C103 C104 179.1(2) . . . . ?
K1 O102 C103 C104 -31.0(3) . . . . ?
C105 O103 C104 C103 173.9(2) . . . . ?
K1 O103 C104 C103 -58.9(2) . . . . ?
O102 C103 C104 O103 59.4(3) . . . . ?
C104 O103 C105 C106 -178.6(3) . . . . ?
K1 O103 C105 C106 53.9(3) . . . . ?
C107 O104 C106 C105 -172.0(3) . . . . ?
K1 O104 C106 C105 44.6(3) . . . . ?
O103 C105 C106 O104 -65.7(3) . . . . ?
C106 O104 C107 C108 -172.6(3) . . . . ?
K1 O104 C107 C108 -28.6(3) . . . . ?
C109 O105 C108 C107 -179.5(2) . . . . ?
K1 O105 C108 C107 -69.1(3) . . . . ?
C109 O105 C108 K1 -110.5(2) . . . . ?
O104 C107 C108 O105 67.7(3) . . . . ?
O104 C107 C108 K1 20.0(2) . . . . ?
C108 O105 C109 C110 180.0(2) . . . . ?
K1 O105 C109 C110 68.2(2) . . . . ?
C108 O105 C109 K1 111.8(2) . . . . ?
C111 O106 C110 C109 -176.2(2) . . . . ?
K1 O106 C110 C109 27.2(3) . . . . ?
O105 C109 C110 O106 -67.1(3) . . . . ?
K1 C109 C110 O106 -18.6(2) . . . . ?
C110 O106 C111 C112 170.3(2) . . . . ?
K1 O106 C111 C112 -34.6(3) . . . . ?
C101 O101 C112 C111 -175.0(2) . . . . ?
K1 O101 C112 C111 -58.5(2) . . . . ?
O106 C111 C112 O101 61.8(3) . . . . ?
C7R C2R C3R C4R 0.0 . . . . ?
C1R C2R C3R C4R 178.9(5) . . . . ?
C2R C3R C4R C5R 0.0 . . . . ?
C3R C4R C5R C6R 0.0 . . . . ?
C4R C5R C6R C7R 0.0 . . . . ?
C5R C6R C7R C2R 0.0 . . . . ?
C3R C2R C7R C6R 0.0 . . . . ?
C1R C2R C7R C6R -178.7(6) . . . . ?
C7S C2S C3S C4S 0.0 . . . . ?
C1S C2S C3S C4S 178.8(6) . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C7S 0.0 . . . . ?
C5S C6S C7S C2S 0.0 . . . . ?
C3S C2S C7S C6S 0.0 . . . . ?
C1S C2S C7S C6S -178.8(6) . . . . ?
C7V C2V C3V C4V 0.0 . . . . ?
C1V C2V C3V C4V -177.6(6) . . . . ?
C2V C3V C4V C5V 0.0 . . . . ?
C3V C4V C5V C6V 0.0 . . . . ?
C4V C5V C6V C7V 0.0 . . . . ?
C5V C6V C7V C2V 0.0 . . . . ?
C3V C2V C7V C6V 0.0 . . . . ?
C1V C2V C7V C6V 177.6(6) . . . . ?
C7T C2T C3T C4T 0.0 . . . . ?
C1T C2T C3T C4T -178.8(6) . . . . ?
C2T C3T C4T C5T 0.0 . . . . ?
C3T C4T C5T C6T 0.0 . . . . ?
C4T C5T C6T C7T 0.0 . . . . ?
C3T C2T C7T C6T 0.0 . . . . ?
C1T C2T C7T C6T 178.8(6) . . . . ?
C5T C6T C7T C2T 0.0 . . . . ?
C7U C2U C3U C4U -0.1(16) . . . . ?
C1U C2U C3U C4U 177.5(9) . . . . ?
C2U C3U C4U C5U 3.0(17) . . . . ?
C3U C4U C5U C6U -3.6(16) . . . . ?
C4U C5U C6U C7U 1.5(18) . . . . ?
C3U C2U C7U C6U -2.1(17) . . . . ?
C1U C2U C7U C6U -179.7(11) . . . . ?
C5U C6U C7U C2U 1(2) . . . . ?
 
_refine_diff_density_max    0.657
_refine_diff_density_min   -0.432
_refine_diff_density_rms    0.051



