#------------------------------------------------------------------------------
#$Date: 2024-10-18 18:16:49 +0300 (Fri, 18 Oct 2024) $
#$Revision: 295543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/88/7128890.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128890
loop_
_publ_author_name
'Dhara, Debabrata'
'Pal, Pradeep Kumar'
'Dolai, Ramapada'
'Chrysochos, Nicolas'
'Rawat, Hemant'
'Elvers, Benedict J.'
'Krummenacher, Ivo'
'Braunschweig, Holger'
'Schulzke, Carola'
'Chandrasekhar, Vadapalli'
'Priyakumar, U. Deva'
'Jana, Anukul'
_publ_section_title
;
 Synthesis and reactivity of NHC-coordinated phosphinidene oxide.
;
_journal_issue                   75
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9546
_journal_page_last               9549
_journal_paper_doi               10.1039/d1cc04421d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C55 H62 K2 N2 O2 P2, 1.5(C6 H6)'
_chemical_formula_sum            'C64 H71 K2 N2 O2 P2'
_chemical_formula_weight         1040.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-02-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-24 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                99.67(3)
_cell_angle_beta                 102.51(3)
_cell_angle_gamma                96.47(3)
_cell_formula_units_Z            4
_cell_length_a                   13.406(3)
_cell_length_b                   14.783(3)
_cell_length_c                   30.449(6)
_cell_measurement_reflns_used    64584
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      59.3
_cell_measurement_theta_min      6.1
_cell_volume                     5737(2)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2010).'
_computing_data_collection       'X-Area (Stoe & Cie, 2010).'
_computing_data_reduction        'X-Area (Stoe & Cie, 2010).'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            48722
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.051
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.9439
_exptl_absorpt_correction_T_min  0.5670
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       block
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.272
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0056(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         23376
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1010P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12940
_reflns_number_total             23376
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04421d2.cif
_cod_data_source_block           DD1155B
_cod_depositor_comments
;
Adding full bibliography for 7128887--7128892.cif.

2024-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C128 H142 K4 N4 O4 P4'
_cod_original_formula_weight         2080.73
_cod_original_formula_moiety         'C110 H124 K4 N4 O4 P4,3(C6 H6)'
_cod_original_formula_units_Z            2
_cod_database_code               7128890
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.904
_exptl_absorpt_special_details
;
programs X-Red32 and X-Shape by STOE & Cie GmbH 2010
;
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H4A(0.12) H4B(0.12) H4C(0.12) H5A(0.1) H5B(0.1) H5C(0.1)
 H6A(0.158) H6B(0.158) H6C(0.158) H7A(0.168) H7B(0.168) H7C(0.168) H10(0.052)
 H11(0.055) H12(0.053) H16(0.058) H18(0.056) H20A(0.082) H20B(0.082)
 H20C(0.082) H21A(0.101) H21B(0.101) H21C(0.101) H22A(0.076) H22B(0.076)
 H22C(0.076) H25(0.063) H27(0.06) H29A(0.076) H29B(0.076) H29C(0.076)
 H30A(0.075) H30B(0.075) H30C(0.075) H31A(0.114) H31B(0.114) H31C(0.114)
 H35A(0.097) H35B(0.097) H35C(0.097) H36A(0.11) H36B(0.11) H36C(0.11)
 H37A(0.138) H37B(0.138) H37C(0.138) H38A(0.123) H38B(0.123) H38C(0.123)
 H41(0.058) H42(0.067) H43(0.061) H47(0.07) H49(0.069) H51A(0.094) H51B(0.094)
 H51C(0.094) H52A(0.09) H52B(0.09) H52C(0.09) H53A(0.12) H53B(0.12) H53C(0.12)
 H56(0.055) H58(0.06) H60A(0.074) H60B(0.074) H60C(0.074) H61A(0.093)
 H61B(0.093) H61C(0.093) H62A(0.08) H62B(0.08) H62C(0.08) H65(0.05) H66(0.054)
 H67(0.048) H71(0.048) H73(0.052) H75A(0.064) H75B(0.064) H75C(0.064)
 H76A(0.081) H76B(0.081) H76C(0.081) H77A(0.074) H77B(0.074) H77C(0.074)
 H80(0.052) H82(0.05) H84A(0.069) H84B(0.069) H84C(0.069) H85A(0.095)
 H85B(0.095) H85C(0.095) H86A(0.065) H86B(0.065) H86C(0.065) H89(0.05)
 H90(0.053) H91(0.051) H95(0.058) H97(0.056) H99A(0.07) H99B(0.07) H99C(0.07)
 H10A(0.103) H10B(0.103) H10C(0.103) H10D(0.071) H10E(0.071) H10F(0.071)
 H104(0.051) H106(0.048) H10G(0.084) H10H(0.084) H10I(0.084) H10J(0.082)
 H10K(0.082) H10L(0.082) H11A(0.073) H11B(0.073) H11C(0.073) H111(0.181)
 H112(0.196) H113(0.216) H114(0.233) H115(0.206) H116(0.184) H117(0.136)
 H118(0.13) H119(0.123) H120(0.134) H121(0.135) H122(0.134) H123(0.27)
 H124(0.266) H125(0.289) H126(0.31) H127(0.308) H128(0.289)
 Fixed X: H4A(0.86742) H4B(0.94866) H4C(0.828869) H5A(0.780656) H5B(0.892379)
 H5C(0.81405) H6A(1.070426) H6B(0.965997) H6C(1.046499) H7A(1.097054)
 H7B(1.099202) H7C(1.018898) H10(0.263043) H11(0.236661) H12(0.328584)
 H16(0.413928) H18(0.255427) H20A(0.497024) H20B(0.427838) H20C(0.529723)
 H21A(0.258261) H21B(0.298679) H21C(0.378535) H22A(0.213904) H22B(0.221491)
 H22C(0.314249) H25(0.409633) H27(0.598486) H29A(0.619462) H29B(0.607072)
 H29C(0.515183) H30A(0.302932) H30B(0.286391) H30C(0.373632) H31A(0.496465)
 H31B(0.532698) H31C(0.61329) H35A(0.769403) H35B(0.726214) H35C(0.683157)
 H36A(0.434734) H36B(0.361777) H36C(0.445881) H37A(0.465034) H37B(0.371906)
 H37C(0.445936) H38A(0.592962) H38B(0.705207) H38C(0.625991) H41(0.722094)
 H42(0.751542) H43(0.772183) H47(0.882071) H49(0.582031) H51A(0.915121)
 H51B(0.969736) H51C(0.904405) H52A(0.480765) H52B(0.538551) H52C(0.506572)
 H53A(0.801235) H53B(0.678361) H53C(0.727152) H56(0.702839) H58(0.977978)
 H60A(0.608262) H60B(0.57269) H60C(0.563065) H61A(0.927978) H61B(0.827323)
 H61C(0.928878) H62A(1.022237) H62B(0.947669) H62C(0.93333) H65(0.535585)
 H66(0.63805) H67(0.782494) H71(0.895284) H73(1.105561) H75A(0.722287)
 H75B(0.708467) H75C(0.680552) H76A(1.158591) H76B(1.070112) H76C(1.110843)
 H77A(1.069736) H77B(0.957314) H77C(0.979439) H80(0.353436) H82(0.422812)
 H84A(0.4393) H84B(0.518614) H84C(0.559183) H85A(0.279191) H85B(0.27773)
 H85C(0.215538) H86A(0.584728) H86B(0.571724) H86C(0.663989) H89(1.19163)
 H90(1.200866) H91(1.060289) H95(1.098447) H97(1.096421) H99A(1.085129)
 H99B(1.097008) H99C(0.984694) H10A(1.10314) H10B(1.075305) H10C(1.192129)
 H10D(1.071814) H10E(0.996141) H10F(1.118634) H104(0.830261) H106(0.71692)
 H10G(1.03105) H10H(0.958081) H10I(0.937393) H10J(0.721295) H10K(0.656594)
 H10L(0.627653) H11A(0.890459) H11B(0.809512) H11C(0.768896) H111(1.320803)
 H112(1.362449) H113(1.369369) H114(1.334641) H115(1.292993) H116(1.286074)
 H117(0.07974) H118(0.068464) H119(0.109269) H120(0.162911) H121(0.177086)
 H122(0.12661) H123(0.694757) H124(0.873332) H125(0.975829) H126(0.899752)
 H127(0.721177) H128(0.618678)
 Fixed Y: H4A(0.60713) H4B(0.553617) H4C(0.533625) H5A(0.729536) H5B(0.785217)
 H5C(0.833613) H6A(0.905064) H6B(0.926437) H6C(0.878019) H7A(0.809572)
 H7B(0.700092) H7C(0.74387) H10(0.168995) H11(0.30981) H12(0.446866) H16(-
 0.081621) H18(0.014425) H20A(0.011417) H20B(0.08609) H20C(0.11887) H21A(-
 0.149045) H21B(-0.191559) H21C(-0.155351) H22A(0.210841) H22B(0.165057)
 H22C(0.24067) H25(0.631579) H27(0.682436) H29A(0.57115) H29B(0.466843)
 H29C(0.500712) H30A(0.490615) H30B(0.419835) H30C(0.410826) H31A(0.811185)
 H31B(0.776717) H31C(0.794042) H35A(0.190774) H35B(0.285875) H35C(0.221923)
 H36A(0.114729) H36B(0.148173) H36C(0.222403) H37A(-0.078751) H37B(-0.02082)
 H37C(-0.036146) H38A(-0.046638) H38B(0.014422) H38C(0.039424) H41(0.151289)
 H42(0.019249) H43(0.024144) H47(0.491755) H49(0.421685) H51A(0.291211)
 H51B(0.395116) H51C(0.372609) H52A(0.294315) H52B(0.209156) H52C(0.276646)
 H53A(0.575884) H53B(0.554258) H53C(0.612593) H56(0.043758) H58(0.193183)
 H60A(0.010718) H60B(0.012814) H60C(0.098911) H61A(0.147516) H61B(0.071085)
 H61C(0.042772) H62A(0.246282) H62B(0.210693) H62C(0.303886) H65(0.650576)
 H66(0.779987) H67(0.850565) H71(0.963828) H73(0.906798) H75A(0.898008)
 H75B(0.790177) H75C(0.864297) H76A(0.985614) H76B(1.028379) H76C(1.070433)
 H77A(0.794798) H77B(0.792239) H77C(0.710844) H80(0.52851) H82(0.352048)
 H84A(0.679418) H84B(0.720636) H84C(0.670146) H85A(0.350014) H85B(0.303657)
 H85C(0.38822) H86A(0.488307) H86B(0.38335) H86C(0.458721) H89(0.612122)
 H90(0.615261) H91(0.545811) H95(0.396551) H97(0.669817) H99A(0.323505)
 H99B(0.386141) H99C(0.351221) H10A(0.45739) H10B(0.559297) H10C(0.545944)
 H10D(0.764675) H10E(0.71848) H10F(0.734976) H104(0.239333) H106(0.462509)
 H10G(0.346227) H10H(0.24813) H10I(0.316614) H10J(0.232702) H10K(0.315707)
 H10L(0.245943) H11A(0.627335) H11B(0.616876) H11C(0.610327) H111(0.689735)
 H112(0.684118) H113(0.817274) H114(0.956048) H115(0.961667) H116(0.828512)
 H117(0.143247) H118(-0.010739) H119(-0.118866) H120(-0.076877) H121(0.078436)
 H122(0.186316) H123(0.813415) H124(0.858554) H125(0.902302) H126(0.900912)
 H127(0.855774) H128(0.812026)
 Fixed Z: H4A(0.946316) H4B(0.924999) H4C(0.898819) H5A(0.783828) H5B(0.78708)
 H5C(0.812727) H6A(0.906934) H6B(0.876342) H6C(0.852145) H7A(0.961786)
 H7B(0.95411) H7C(0.980157) H10(0.834074) H11(0.874195) H12(0.866743)
 H16(0.778823) H18(0.673387) H20A(0.848153) H20B(0.864126) H20C(0.848032)
 H21A(0.664335) H21B(0.708733) H21C(0.680984) H22A(0.731425) H22B(0.680986)
 H22C(0.713609) H25(0.754097) H27(0.880082) H29A(0.924103) H29B(0.896407)
 H29C(0.917637) H30A(0.722899) H30B(0.756031) H30C(0.727732) H31A(0.826438)
 H31B(0.780519) H31C(0.829399) H35A(0.579491) H35B(0.592316) H35C(0.542269)
 H36A(0.671104) H36B(0.629899) H36C(0.668289) H37A(0.576644) H37B(0.579388)
 H37C(0.625493) H38A(0.536205) H38B(0.556074) H38C(0.514041) H41(0.945778)
 H42(0.90094) H43(0.827321) H47(1.000721) H49(0.99685) H51A(0.93572)
 H51B(0.959404) H51C(0.907163) H52A(0.94808) H52B(0.933575) H52C(0.898714)
 H53A(1.059022) H53B(1.051481) H53C(1.019365) H56(0.673552) H58(0.73998)
 H60A(0.762656) H60B(0.709207) H60C(0.746849) H61A(0.653167) H61B(0.630791)
 H61C(0.660304) H62A(0.819378) H62B(0.849541) H62C(0.830283) H65(0.546252)
 H66(0.536224) H67(0.59361) H71(0.766863) H73(0.695093) H75A(0.741155)
 H75B(0.718444) H75C(0.686783) H76A(0.780621) H76B(0.801286) H76C(0.762125)
 H77A(0.628881) H77B(0.596875) H77C(0.62459) H80(0.656037) H82(0.555022)
 H84A(0.68192) H84B(0.655171) H84C(0.69668) H85A(0.634202) H85B(0.582595)
 H85C(0.592204) H86A(0.522282) H86B(0.529651) H86C(0.562807) H89(0.691044)
 H90(0.615843) H91(0.556022) H95(0.793879) H97(0.830053) H99A(0.718301)
 H99B(0.681125) H99C(0.68763) H10A(0.871323) H10B(0.884708) H10C(0.884723)
 H10D(0.777944) H10E(0.729035) H10F(0.734525) H104(0.497169) H106(0.460726)
 H10G(0.582939) H10H(0.562442) H10I(0.605025) H10J(0.417395) H10K(0.409715)
 H10L(0.441533) H11A(0.528262) H11B(0.559448) H11C(0.505396) H111(0.853008)
 H112(0.931109) H113(0.986156) H114(0.963103) H115(0.885003) H116(0.829955)
 H117(0.604761) H118(0.612557) H119(0.558587) H120(0.496874) H121(0.488953)
 H122(0.541671) H123(1.066496) H124(1.095051) H125(1.046648) H126(0.96969)
 H127(0.941133) H128(0.989536)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
N1 N 0.9027(3) 0.6546(3) 0.89301(12) 0.0602(10) Uani 1 1 d . . . . .
N2 N 0.8803(3) 0.7400(2) 0.84401(11) 0.0519(8) Uani 1 1 d . . . . .
C1 C 0.8422(3) 0.6557(3) 0.85083(14) 0.0556(11) Uani 1 1 d . . . . .
C2 C 0.9616(4) 0.7890(3) 0.87987(16) 0.0628(12) Uani 1 1 d . . . . .
C3 C 0.9771(4) 0.7347(3) 0.91088(15) 0.0672(13) Uani 1 1 d . . . . .
C4 C 0.8855(4) 0.5813(4) 0.91778(17) 0.0800(16) Uani 1 1 d . . . . .
H4A H 0.867420 0.607130 0.946316 0.120 Uiso 1 1 calc R U . . .
H4B H 0.948660 0.553617 0.924999 0.120 Uiso 1 1 calc R U . . .
H4C H 0.828869 0.533625 0.898819 0.120 Uiso 1 1 calc R U . . .
C5 C 0.8385(4) 0.7749(3) 0.80371(15) 0.0668(13) Uani 1 1 d . . . . .
H5A H 0.780656 0.729536 0.783828 0.100 Uiso 1 1 calc R U . . .
H5B H 0.892379 0.785217 0.787080 0.100 Uiso 1 1 calc R U . . .
H5C H 0.814050 0.833613 0.812727 0.100 Uiso 1 1 calc R U . . .
C6 C 1.0158(5) 0.8828(4) 0.8787(2) 0.105(2) Uani 1 1 d . . . . .
H6A H 1.070426 0.905064 0.906934 0.158 Uiso 1 1 calc R U . . .
H6B H 0.965997 0.926437 0.876342 0.158 Uiso 1 1 calc R U . . .
H6C H 1.046499 0.878019 0.852145 0.158 Uiso 1 1 calc R U . . .
C7 C 1.0547(5) 0.7482(5) 0.95556(19) 0.112(2) Uani 1 1 d . . . . .
H7A H 1.097054 0.809572 0.961786 0.168 Uiso 1 1 calc R U . . .
H7B H 1.099202 0.700092 0.954110 0.168 Uiso 1 1 calc R U . . .
H7C H 1.018898 0.743870 0.980157 0.168 Uiso 1 1 calc R U . . .
O1 O 0.55248(18) 0.36705(17) 0.74469(8) 0.0400(6) Uani 1 1 d . . . . .
P1 P 0.54463(7) 0.28881(6) 0.77315(3) 0.0349(2) Uani 1 1 d . . . . .
C8 C 0.4413(3) 0.3054(2) 0.80494(11) 0.0360(8) Uani 1 1 d . . . . .
C9 C 0.3770(3) 0.2227(3) 0.80642(11) 0.0370(8) Uani 1 1 d . . . . .
C10 C 0.3026(3) 0.2254(3) 0.83250(12) 0.0434(9) Uani 1 1 d . . . . .
H10 H 0.263043 0.168995 0.834074 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2857(3) 0.3084(3) 0.85588(13) 0.0459(9) Uani 1 1 d . . . . .
H11 H 0.236661 0.309810 0.874195 0.055 Uiso 1 1 calc R U . . .
C12 C 0.3421(3) 0.3893(3) 0.85194(12) 0.0439(9) Uani 1 1 d . . . . .
H12 H 0.328584 0.446866 0.866743 0.053 Uiso 1 1 calc R U . . .
C13 C 0.4181(3) 0.3901(2) 0.82717(11) 0.0376(8) Uani 1 1 d . . . . .
C14 C 0.3714(3) 0.1300(2) 0.77660(12) 0.0373(8) Uani 1 1 d . . . . .
C15 C 0.4083(3) 0.0550(3) 0.79437(13) 0.0428(9) Uani 1 1 d . . . . .
C16 C 0.3884(3) -0.0315(3) 0.76645(14) 0.0482(10) Uani 1 1 d . . . . .
H16 H 0.413928 -0.081621 0.778823 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3329(3) -0.0491(3) 0.72108(15) 0.0491(10) Uani 1 1 d . . . . .
C18 C 0.2942(3) 0.0245(3) 0.70431(13) 0.0465(9) Uani 1 1 d . . . . .
H18 H 0.255427 0.014425 0.673387 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3108(3) 0.1129(3) 0.73155(12) 0.0399(8) Uani 1 1 d . . . . .
C20 C 0.4712(3) 0.0691(3) 0.84288(14) 0.0547(11) Uani 1 1 d . . . . .
H20A H 0.497024 0.011417 0.848153 0.082 Uiso 1 1 calc R U . . .
H20B H 0.427838 0.086090 0.864126 0.082 Uiso 1 1 calc R U . . .
H20C H 0.529723 0.118870 0.848032 0.082 Uiso 1 1 calc R U . . .
C21 C 0.3156(4) -0.1447(3) 0.69115(17) 0.0671(13) Uani 1 1 d . . . . .
H21A H 0.258261 -0.149045 0.664335 0.101 Uiso 1 1 calc R U . . .
H21B H 0.298679 -0.191559 0.708733 0.101 Uiso 1 1 calc R U . . .
H21C H 0.378535 -0.155351 0.680984 0.101 Uiso 1 1 calc R U . . .
C22 C 0.2607(3) 0.1890(3) 0.71275(13) 0.0510(10) Uani 1 1 d . . . . .
H22A H 0.213904 0.210841 0.731425 0.076 Uiso 1 1 calc R U . . .
H22B H 0.221491 0.165057 0.680986 0.076 Uiso 1 1 calc R U . . .
H22C H 0.314249 0.240670 0.713609 0.076 Uiso 1 1 calc R U . . .
C23 C 0.4583(3) 0.4860(2) 0.82258(12) 0.0399(9) Uani 1 1 d . . . . .
C24 C 0.4139(3) 0.5182(3) 0.78274(13) 0.0431(9) Uani 1 1 d . . . . .
C25 C 0.4406(3) 0.6101(3) 0.78076(15) 0.0527(11) Uani 1 1 d . . . . .
H25 H 0.409633 0.631579 0.754097 0.063 Uiso 1 1 calc R U . . .
C26 C 0.5109(4) 0.6725(3) 0.81619(16) 0.0550(11) Uani 1 1 d . . . . .
C27 C 0.5513(3) 0.6405(3) 0.85528(14) 0.0499(10) Uani 1 1 d . . . . .
H27 H 0.598486 0.682436 0.880082 0.060 Uiso 1 1 calc R U . . .
C28 C 0.5258(3) 0.5493(3) 0.85987(13) 0.0435(9) Uani 1 1 d . . . . .
C29 C 0.5707(3) 0.5195(3) 0.90319(13) 0.0510(10) Uani 1 1 d . . . . .
H29A H 0.619462 0.571150 0.924103 0.076 Uiso 1 1 calc R U . . .
H29B H 0.607072 0.466843 0.896407 0.076 Uiso 1 1 calc R U . . .
H29C H 0.515183 0.500712 0.917637 0.076 Uiso 1 1 calc R U . . .
C30 C 0.3377(3) 0.4544(3) 0.74406(14) 0.0502(10) Uani 1 1 d . . . . .
H30A H 0.302932 0.490615 0.722899 0.075 Uiso 1 1 calc R U . . .
H30B H 0.286391 0.419835 0.756031 0.075 Uiso 1 1 calc R U . . .
H30C H 0.373632 0.410826 0.727732 0.075 Uiso 1 1 calc R U . . .
C31 C 0.5410(4) 0.7724(3) 0.81284(19) 0.0761(15) Uani 1 1 d . . . . .
H31A H 0.496465 0.811185 0.826438 0.114 Uiso 1 1 calc R U . . .
H31B H 0.532698 0.776717 0.780519 0.114 Uiso 1 1 calc R U . . .
H31C H 0.613290 0.794042 0.829399 0.114 Uiso 1 1 calc R U . . .
N3 N 0.5071(3) 0.1457(2) 0.62309(11) 0.0525(9) Uani 1 1 d . . . . .
N4 N 0.6280(3) 0.1727(2) 0.59097(11) 0.0477(8) Uani 1 1 d . . . . .
C32 C 0.5786(3) 0.2155(3) 0.62136(14) 0.0501(10) Uani 1 1 d . . . . .
C33 C 0.5132(4) 0.0613(3) 0.59614(15) 0.0582(11) Uani 1 1 d . . . . .
C34 C 0.5902(4) 0.0791(3) 0.57577(15) 0.0561(11) Uani 1 1 d . . . . .
C35 C 0.7081(4) 0.2218(3) 0.57497(16) 0.0646(12) Uani 1 1 d . . . . .
H35A H 0.769403 0.190774 0.579491 0.097 Uiso 1 1 calc R U . . .
H35B H 0.726214 0.285875 0.592316 0.097 Uiso 1 1 calc R U . . .
H35C H 0.683157 0.221923 0.542269 0.097 Uiso 1 1 calc R U . . .
C36 C 0.4312(4) 0.1588(4) 0.65032(16) 0.0735(14) Uani 1 1 d . . . . .
H36A H 0.434734 0.114729 0.671104 0.110 Uiso 1 1 calc R U . . .
H36B H 0.361777 0.148173 0.629899 0.110 Uiso 1 1 calc R U . . .
H36C H 0.445881 0.222403 0.668289 0.110 Uiso 1 1 calc R U . . .
C37 C 0.4430(5) -0.0261(4) 0.5943(2) 0.0921(18) Uani 1 1 d . . . . .
H37A H 0.465034 -0.078751 0.576644 0.138 Uiso 1 1 calc R U . . .
H37B H 0.371906 -0.020820 0.579388 0.138 Uiso 1 1 calc R U . . .
H37C H 0.445936 -0.036146 0.625493 0.138 Uiso 1 1 calc R U . . .
C38 C 0.6322(4) 0.0161(4) 0.54265(18) 0.0823(16) Uani 1 1 d . . . . .
H38A H 0.592962 -0.046638 0.536205 0.123 Uiso 1 1 calc R U . . .
H38B H 0.705207 0.014422 0.556074 0.123 Uiso 1 1 calc R U . . .
H38C H 0.625991 0.039424 0.514041 0.123 Uiso 1 1 calc R U . . .
O2 O 0.76871(18) 0.37084(17) 0.80109(8) 0.0406(6) Uani 1 1 d . . . . .
P2 P 0.69483(7) 0.34699(6) 0.83222(3) 0.0366(2) Uani 1 1 d . . . . .
C39 C 0.7219(3) 0.2360(2) 0.85194(12) 0.0384(8) Uani 1 1 d . . . . .
C40 C 0.7191(3) 0.2339(3) 0.89822(12) 0.0402(8) Uani 1 1 d . . . . .
C41 C 0.7285(3) 0.1524(3) 0.91539(13) 0.0483(10) Uani 1 1 d . . . . .
H41 H 0.722094 0.151289 0.945778 0.058 Uiso 1 1 calc R U . . .
C42 C 0.7465(3) 0.0747(3) 0.88925(14) 0.0555(11) Uani 1 1 d . . . . .
H42 H 0.751542 0.019249 0.900940 0.067 Uiso 1 1 calc R U . . .
C43 C 0.7574(3) 0.0777(3) 0.84527(14) 0.0510(10) Uani 1 1 d . . . . .
H43 H 0.772183 0.024144 0.827321 0.061 Uiso 1 1 calc R U . . .
C44 C 0.7474(3) 0.1567(2) 0.82662(12) 0.0392(8) Uani 1 1 d . . . . .
C45 C 0.7198(3) 0.3190(3) 0.93361(12) 0.0432(9) Uani 1 1 d . . . . .
C46 C 0.8130(3) 0.3760(3) 0.95325(13) 0.0496(10) Uani 1 1 d . . . . .
C47 C 0.8176(4) 0.4526(3) 0.98757(13) 0.0587(12) Uani 1 1 d . . . . .
H47 H 0.882071 0.491755 1.000721 0.070 Uiso 1 1 calc R U . . .
C48 C 0.7323(4) 0.4739(3) 1.00325(13) 0.0586(12) Uani 1 1 d . . . . .
C49 C 0.6408(4) 0.4112(3) 0.98514(13) 0.0574(11) Uani 1 1 d . . . . .
H49 H 0.582031 0.421685 0.996850 0.069 Uiso 1 1 calc R U . . .
C50 C 0.6322(3) 0.3339(3) 0.95053(13) 0.0494(10) Uani 1 1 d . . . . .
C51 C 0.9089(3) 0.3571(3) 0.93751(15) 0.0628(12) Uani 1 1 d . . . . .
H51A H 0.915121 0.291211 0.935720 0.094 Uiso 1 1 calc R U . . .
H51B H 0.969736 0.395116 0.959404 0.094 Uiso 1 1 calc R U . . .
H51C H 0.904405 0.372609 0.907163 0.094 Uiso 1 1 calc R U . . .
C52 C 0.5310(3) 0.2734(3) 0.93108(14) 0.0597(11) Uani 1 1 d . . . . .
H52A H 0.480765 0.294315 0.948080 0.090 Uiso 1 1 calc R U . . .
H52B H 0.538551 0.209156 0.933575 0.090 Uiso 1 1 calc R U . . .
H52C H 0.506572 0.276646 0.898714 0.090 Uiso 1 1 calc R U . . .
C53 C 0.7350(5) 0.5617(3) 1.03609(15) 0.0799(16) Uani 1 1 d . . . . .
H53A H 0.801235 0.575884 1.059022 0.120 Uiso 1 1 calc R U . . .
H53B H 0.678361 0.554258 1.051481 0.120 Uiso 1 1 calc R U . . .
H53C H 0.727152 0.612593 1.019365 0.120 Uiso 1 1 calc R U . . .
C54 C 0.7770(3) 0.1489(2) 0.78124(13) 0.0404(9) Uani 1 1 d . . . . .
C55 C 0.7112(3) 0.0944(2) 0.74089(13) 0.0420(9) Uani 1 1 d . . . . .
C56 C 0.7476(3) 0.0796(3) 0.70102(13) 0.0459(9) Uani 1 1 d . . . . .
H56 H 0.702839 0.043758 0.673552 0.055 Uiso 1 1 calc R U . . .
C57 C 0.8475(3) 0.1156(3) 0.70037(14) 0.0467(10) Uani 1 1 d . . . . .
C58 C 0.9097(3) 0.1679(3) 0.74012(15) 0.0497(10) Uani 1 1 d . . . . .
H58 H 0.977978 0.193183 0.739980 0.060 Uiso 1 1 calc R U . . .
C59 C 0.8778(3) 0.1860(3) 0.78093(14) 0.0447(9) Uani 1 1 d . . . . .
C60 C 0.6047(3) 0.0504(3) 0.73981(14) 0.0493(10) Uani 1 1 d . . . . .
H60A H 0.608262 0.010718 0.762656 0.074 Uiso 1 1 calc R U . . .
H60B H 0.572690 0.012814 0.709207 0.074 Uiso 1 1 calc R U . . .
H60C H 0.563065 0.098911 0.746849 0.074 Uiso 1 1 calc R U . . .
C61 C 0.8863(4) 0.0922(3) 0.65737(15) 0.0620(12) Uani 1 1 d . . . . .
H61A H 0.927978 0.147516 0.653167 0.093 Uiso 1 1 calc R U . . .
H61B H 0.827323 0.071085 0.630791 0.093 Uiso 1 1 calc R U . . .
H61C H 0.928878 0.042772 0.660304 0.093 Uiso 1 1 calc R U . . .
C62 C 0.9517(3) 0.2415(3) 0.82375(14) 0.0533(10) Uani 1 1 d . . . . .
H62A H 1.022237 0.246282 0.819378 0.080 Uiso 1 1 calc R U . . .
H62B H 0.947669 0.210693 0.849541 0.080 Uiso 1 1 calc R U . . .
H62C H 0.933330 0.303886 0.830283 0.080 Uiso 1 1 calc R U . . .
O3 O 0.70259(18) 0.57576(16) 0.71025(8) 0.0388(6) Uani 1 1 d . . . . .
P3 P 0.78711(7) 0.61707(6) 0.68751(3) 0.0340(2) Uani 1 1 d . . . . .
C63 C 0.7239(3) 0.6693(2) 0.63832(11) 0.0339(8) Uani 1 1 d . . . . .
C64 C 0.6288(3) 0.6335(2) 0.60564(11) 0.0346(8) Uani 1 1 d . . . . .
C65 C 0.5984(3) 0.6760(3) 0.56838(12) 0.0415(9) Uani 1 1 d . . . . .
H65 H 0.535585 0.650576 0.546252 0.050 Uiso 1 1 calc R U . . .
C66 C 0.6575(3) 0.7544(3) 0.56286(13) 0.0454(9) Uani 1 1 d . . . . .
H66 H 0.638050 0.779987 0.536224 0.054 Uiso 1 1 calc R U . . .
C67 C 0.7442(3) 0.7945(2) 0.59626(12) 0.0404(9) Uani 1 1 d . . . . .
H67 H 0.782494 0.850565 0.593610 0.048 Uiso 1 1 calc R U . . .
C68 C 0.7774(3) 0.7547(2) 0.63410(12) 0.0363(8) Uani 1 1 d . . . . .
C69 C 0.8622(3) 0.8148(2) 0.67106(12) 0.0357(8) Uani 1 1 d . . . . .
C70 C 0.8365(3) 0.8663(2) 0.70881(12) 0.0383(8) Uani 1 1 d . . . . .
C71 C 0.9130(3) 0.9298(2) 0.74104(13) 0.0404(8) Uani 1 1 d . . . . .
H71 H 0.895284 0.963828 0.766863 0.048 Uiso 1 1 calc R U . . .
C72 C 1.0134(3) 0.9452(2) 0.73692(13) 0.0419(9) Uani 1 1 d . . . . .
C73 C 1.0369(3) 0.8961(2) 0.69883(13) 0.0431(9) Uani 1 1 d . . . . .
H73 H 1.105561 0.906798 0.695093 0.052 Uiso 1 1 calc R U . . .
C74 C 0.9635(3) 0.8313(2) 0.66562(13) 0.0402(8) Uani 1 1 d . . . . .
C75 C 0.7275(3) 0.8536(3) 0.71427(13) 0.0430(9) Uani 1 1 d . . . . .
H75A H 0.722287 0.898008 0.741155 0.064 Uiso 1 1 calc R U . . .
H75B H 0.708467 0.790177 0.718444 0.064 Uiso 1 1 calc R U . . .
H75C H 0.680552 0.864297 0.686783 0.064 Uiso 1 1 calc R U . . .
C76 C 1.0955(3) 1.0135(3) 0.77349(14) 0.0540(10) Uani 1 1 d . . . . .
H76A H 1.158591 0.985614 0.780621 0.081 Uiso 1 1 calc R U . . .
H76B H 1.070112 1.028379 0.801286 0.081 Uiso 1 1 calc R U . . .
H76C H 1.110843 1.070433 0.762125 0.081 Uiso 1 1 calc R U . . .
C77 C 0.9953(3) 0.7776(3) 0.62547(13) 0.0495(10) Uani 1 1 d . . . . .
H77A H 1.069736 0.794798 0.628881 0.074 Uiso 1 1 calc R U . . .
H77B H 0.957314 0.792239 0.596875 0.074 Uiso 1 1 calc R U . . .
H77C H 0.979439 0.710844 0.624590 0.074 Uiso 1 1 calc R U . . .
C78 C 0.5474(3) 0.5584(2) 0.60815(11) 0.0339(8) Uani 1 1 d . . . . .
C79 C 0.4816(3) 0.5791(3) 0.63766(12) 0.0391(8) Uani 1 1 d . . . . .
C80 C 0.3967(3) 0.5144(3) 0.63572(13) 0.0431(9) Uani 1 1 d . . . . .
H80 H 0.353436 0.528510 0.656037 0.052 Uiso 1 1 calc R U . . .
C81 C 0.3729(3) 0.4303(3) 0.60531(13) 0.0425(9) Uani 1 1 d . . . . .
C82 C 0.4379(3) 0.4099(3) 0.57600(12) 0.0415(9) Uani 1 1 d . . . . .
H82 H 0.422812 0.352048 0.555022 0.050 Uiso 1 1 calc R U . . .
C83 C 0.5237(3) 0.4722(2) 0.57684(11) 0.0348(8) Uani 1 1 d . . . . .
C84 C 0.5014(3) 0.6702(3) 0.67072(13) 0.0461(9) Uani 1 1 d . . . . .
H84A H 0.439300 0.679418 0.681920 0.069 Uiso 1 1 calc R U . . .
H84B H 0.518614 0.720636 0.655171 0.069 Uiso 1 1 calc R U . . .
H84C H 0.559183 0.670146 0.696680 0.069 Uiso 1 1 calc R U . . .
C85 C 0.2779(3) 0.3620(3) 0.60341(16) 0.0636(12) Uani 1 1 d . . . . .
H85A H 0.279191 0.350014 0.634202 0.095 Uiso 1 1 calc R U . . .
H85B H 0.277730 0.303657 0.582595 0.095 Uiso 1 1 calc R U . . .
H85C H 0.215538 0.388220 0.592204 0.095 Uiso 1 1 calc R U . . .
C86 C 0.5919(3) 0.4486(3) 0.54518(12) 0.0433(9) Uani 1 1 d . . . . .
H86A H 0.584728 0.488307 0.522282 0.065 Uiso 1 1 calc R U . . .
H86B H 0.571724 0.383350 0.529651 0.065 Uiso 1 1 calc R U . . .
H86C H 0.663989 0.458721 0.562807 0.065 Uiso 1 1 calc R U . . .
O4 O 0.82285(18) 0.42107(16) 0.68631(8) 0.0386(6) Uani 1 1 d . . . . .
P4 P 0.81784(7) 0.47754(6) 0.64699(3) 0.0339(2) Uani 1 1 d . . . . .
C87 C 0.9523(3) 0.5156(2) 0.64105(11) 0.0340(8) Uani 1 1 d . . . . .
C88 C 1.0421(3) 0.5512(2) 0.67709(12) 0.0367(8) Uani 1 1 d . . . . .
C89 C 1.1325(3) 0.5871(3) 0.66670(13) 0.0413(9) Uani 1 1 d . . . . .
H89 H 1.191630 0.612122 0.691044 0.050 Uiso 1 1 calc R U . . .
C90 C 1.1392(3) 0.5877(3) 0.62199(13) 0.0442(9) Uani 1 1 d . . . . .
H90 H 1.200866 0.615261 0.615843 0.053 Uiso 1 1 calc R U . . .
C91 C 1.0554(3) 0.5479(3) 0.58683(13) 0.0422(9) Uani 1 1 d . . . . .
H91 H 1.060289 0.545811 0.556022 0.051 Uiso 1 1 calc R U . . .
C92 C 0.9631(3) 0.5102(2) 0.59536(12) 0.0366(8) Uani 1 1 d . . . . .
C93 C 1.0542(3) 0.5455(3) 0.72670(12) 0.0379(8) Uani 1 1 d . . . . .
C94 C 1.0666(3) 0.4590(3) 0.73927(12) 0.0394(8) Uani 1 1 d . . . . .
C95 C 1.0895(3) 0.4547(3) 0.78545(14) 0.0481(10) Uani 1 1 d . . . . .
H95 H 1.098447 0.396551 0.793879 0.058 Uiso 1 1 calc R U . . .
C96 C 1.0998(3) 0.5316(3) 0.81949(13) 0.0482(10) Uani 1 1 d . . . . .
C97 C 1.0895(3) 0.6162(3) 0.80688(13) 0.0470(9) Uani 1 1 d . . . . .
H97 H 1.096421 0.669817 0.830053 0.056 Uiso 1 1 calc R U . . .
C98 C 1.0692(3) 0.6249(3) 0.76085(13) 0.0394(8) Uani 1 1 d . . . . .
C99 C 1.0576(3) 0.3723(3) 0.70343(13) 0.0467(9) Uani 1 1 d . . . . .
H99A H 1.085129 0.323505 0.718301 0.070 Uiso 1 1 calc R U . . .
H99B H 1.097008 0.386141 0.681125 0.070 Uiso 1 1 calc R U . . .
H99C H 0.984694 0.351221 0.687630 0.070 Uiso 1 1 calc R U . . .
C100 C 1.1193(4) 0.5228(4) 0.86949(14) 0.0688(14) Uani 1 1 d . . . . .
H10A H 1.103140 0.457390 0.871323 0.103 Uiso 1 1 calc R U . . .
H10B H 1.075305 0.559297 0.884708 0.103 Uiso 1 1 calc R U . . .
H10C H 1.192129 0.545944 0.884723 0.103 Uiso 1 1 calc R U . . .
C101 C 1.0635(3) 0.7188(3) 0.74963(13) 0.0471(9) Uani 1 1 d . . . . .
H10D H 1.071814 0.764675 0.777944 0.071 Uiso 1 1 calc R U . . .
H10E H 0.996141 0.718480 0.729035 0.071 Uiso 1 1 calc R U . . .
H10F H 1.118634 0.734976 0.734525 0.071 Uiso 1 1 calc R U . . .
C102 C 0.8862(3) 0.4535(2) 0.55396(12) 0.0362(8) Uani 1 1 d . . . . .
C103 C 0.8895(3) 0.3578(3) 0.54372(12) 0.0411(9) Uani 1 1 d . . . . .
C104 C 0.8267(3) 0.3038(3) 0.50383(13) 0.0427(9) Uani 1 1 d . . . . .
H104 H 0.830261 0.239333 0.497169 0.051 Uiso 1 1 calc R U . . .
C105 C 0.7582(3) 0.3408(3) 0.47304(12) 0.0398(8) Uani 1 1 d . . . . .
C106 C 0.7603(3) 0.4354(3) 0.48220(12) 0.0398(8) Uani 1 1 d . . . . .
H106 H 0.716920 0.462509 0.460726 0.048 Uiso 1 1 calc R U . . .
C107 C 0.8228(3) 0.4926(2) 0.52132(12) 0.0365(8) Uani 1 1 d . . . . .
C108 C 0.9602(3) 0.3133(3) 0.57639(15) 0.0558(11) Uani 1 1 d . . . . .
H10G H 1.031050 0.346227 0.582939 0.084 Uiso 1 1 calc R U . . .
H10H H 0.958081 0.248130 0.562442 0.084 Uiso 1 1 calc R U . . .
H10I H 0.937393 0.316614 0.605025 0.084 Uiso 1 1 calc R U . . .
C109 C 0.6845(3) 0.2783(3) 0.43181(13) 0.0544(11) Uani 1 1 d . . . . .
H10J H 0.721295 0.232702 0.417395 0.082 Uiso 1 1 calc R U . . .
H10K H 0.656594 0.315707 0.409715 0.082 Uiso 1 1 calc R U . . .
H10L H 0.627653 0.245943 0.441533 0.082 Uiso 1 1 calc R U . . .
C110 C 0.8229(3) 0.5958(3) 0.52930(13) 0.0486(10) Uani 1 1 d . . . . .
H11A H 0.890459 0.627335 0.528262 0.073 Uiso 1 1 calc R U . . .
H11B H 0.809512 0.616876 0.559448 0.073 Uiso 1 1 calc R U . . .
H11C H 0.768896 0.610327 0.505396 0.073 Uiso 1 1 calc R U . . .
K1 K 0.73247(6) 0.28641(5) 0.71556(3) 0.0413(2) Uani 1 1 d . . . . .
K2 K 0.65109(6) 0.53383(6) 0.78548(3) 0.0435(2) Uani 1 1 d . . . . .
K3 K 0.87003(6) 0.50537(6) 0.77225(3) 0.0419(2) Uani 1 1 d . . . . .
K4 K 0.58777(6) 0.41445(5) 0.66919(3) 0.0397(2) Uani 1 1 d . . . . .
C111 C 1.3236(4) 0.7438(5) 0.8754(2) 0.151(3) Uani 1 1 d G U . . .
H111 H 1.320803 0.689735 0.853008 0.181 Uiso 1 1 calc R U . . .
C112 C 1.3484(5) 0.7405(4) 0.9217(3) 0.163(3) Uani 1 1 d G U . . .
H112 H 1.362449 0.684118 0.931109 0.196 Uiso 1 1 calc R U . . .
C113 C 1.3525(5) 0.8196(6) 0.95445(17) 0.180(3) Uani 1 1 d G U . . .
H113 H 1.369369 0.817274 0.986156 0.216 Uiso 1 1 calc R U . . .
C114 C 1.3318(5) 0.9020(5) 0.9408(3) 0.194(3) Uani 1 1 d G U . . .
H114 H 1.334641 0.956048 0.963103 0.233 Uiso 1 1 calc R U . . .
C115 C 1.3071(5) 0.9053(5) 0.8944(3) 0.172(3) Uani 1 1 d G U . . .
H115 H 1.292993 0.961667 0.885003 0.206 Uiso 1 1 calc R U . . .
C116 C 1.3030(4) 0.8262(6) 0.86166(18) 0.153(3) Uani 1 1 d G U . . .
H116 H 1.286074 0.828512 0.829955 0.184 Uiso 1 1 calc R U . . .
C117 C 0.0960(6) 0.0981(6) 0.5824(2) 0.114(2) Uani 1 1 d . . . . .
H117 H 0.079740 0.143247 0.604761 0.136 Uiso 1 1 calc R U . . .
C118 C 0.0898(5) 0.0075(6) 0.5871(2) 0.108(2) Uani 1 1 d . . . . .
H118 H 0.068464 -0.010739 0.612557 0.130 Uiso 1 1 calc R U . . .
C119 C 0.1142(5) -0.0558(5) 0.5554(2) 0.102(2) Uani 1 1 d . . . . .
H119 H 0.109269 -0.118866 0.558587 0.123 Uiso 1 1 calc R U . . .
C120 C 0.1459(6) -0.0312(4) 0.5188(3) 0.112(2) Uani 1 1 d . . . . .
H120 H 0.162911 -0.076877 0.496874 0.134 Uiso 1 1 calc R U . . .
C121 C 0.1533(5) 0.0600(5) 0.5138(3) 0.112(2) Uani 1 1 d . . . . .
H121 H 0.177086 0.078436 0.488953 0.135 Uiso 1 1 calc R U . . .
C122 C 0.1254(5) 0.1238(5) 0.5455(3) 0.112(2) Uani 1 1 d . . . . .
H122 H 0.126610 0.186316 0.541671 0.134 Uiso 1 1 calc R U . . .
C123 C 0.7364(8) 0.8312(6) 1.0468(3) 0.225(4) Uani 1 1 d G U . . .
H123 H 0.694757 0.813415 1.066496 0.270 Uiso 1 1 calc R U . . .
C124 C 0.8424(9) 0.8580(6) 1.0638(2) 0.222(4) Uani 1 1 d G U . . .
H124 H 0.873332 0.858554 1.095051 0.266 Uiso 1 1 calc R U . . .
C125 C 0.9033(5) 0.8840(6) 1.0351(4) 0.241(4) Uani 1 1 d G U . . .
H125 H 0.975829 0.902302 1.046648 0.289 Uiso 1 1 calc R U . . .
C126 C 0.8581(8) 0.8832(6) 0.9893(4) 0.258(4) Uani 1 1 d G U . . .
H126 H 0.899752 0.900912 0.969690 0.310 Uiso 1 1 calc R U . . .
C127 C 0.7521(9) 0.8563(7) 0.9724(2) 0.257(4) Uani 1 1 d G U . . .
H127 H 0.721177 0.855774 0.941133 0.308 Uiso 1 1 calc R U . . .
C128 C 0.6912(6) 0.8304(6) 1.0011(4) 0.241(4) Uani 1 1 d G U . . .
H128 H 0.618678 0.812026 0.989536 0.289 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C3 113.1(4) . . ?
C1 N1 C4 122.7(4) . . ?
C1 N1 K2 30.8(2) . . ?
C1 N1 K3 46.9(2) . . ?
C3 N1 C4 124.0(4) . . ?
C3 N1 K2 143.6(3) . . ?
C3 N1 K3 123.1(3) . . ?
C4 N1 K2 91.9(3) . . ?
C4 N1 K3 99.2(3) . . ?
K3 N1 K2 45.57(5) . . ?
C1 N2 C2 113.7(3) . . ?
C1 N2 C5 122.4(4) . . ?
C1 N2 K2 40.8(2) . . ?
C1 N2 K3 51.8(2) . . ?
C2 N2 C5 123.9(4) . . ?
C2 N2 K2 154.1(3) . . ?
C2 N2 K3 127.2(3) . . ?
C5 N2 K2 81.7(3) . . ?
C5 N2 K3 90.7(2) . . ?
K3 N2 K2 47.61(5) . . ?
N1 C1 K2 136.0(3) . . ?
N1 C1 K3 114.3(3) . . ?
N2 C1 N1 101.2(4) . . ?
N2 C1 K2 122.3(3) . . ?
N2 C1 K3 108.0(3) . . ?
K2 C1 K3 60.82(9) . . ?
N2 C2 C6 122.2(4) . . ?
C3 C2 N2 106.1(4) . . ?
C3 C2 C6 131.7(5) . . ?
N1 C3 C7 123.2(5) . . ?
C2 C3 N1 105.8(4) . . ?
C2 C3 C7 131.0(5) . . ?
N1 C4 K3 61.6(2) . . ?
N2 C5 K2 77.5(2) . . ?
N2 C5 K3 68.4(2) . . ?
K2 C5 K3 45.59(6) . . ?
P1 O1 K1 87.78(10) . . ?
P1 O1 K2 119.94(13) . . ?
P1 O1 K4 147.40(14) . . ?
K2 O1 K1 98.08(8) . . ?
K2 O1 K4 85.03(8) . . ?
K4 O1 K1 66.80(6) . . ?
O1 P1 C8 109.11(14) . . ?
O1 P1 P2 97.98(11) . . ?
O1 P1 K1 64.54(9) . . ?
O1 P1 K2 38.35(10) . . ?
O1 P1 K4 20.56(9) . . ?
C8 P1 P2 101.21(12) . . ?
C8 P1 K1 173.08(11) . . ?
C8 P1 K2 98.31(12) . . ?
C8 P1 K4 125.42(10) . . ?
P2 P1 K1 77.63(4) . . ?
P2 P1 K2 63.64(5) . . ?
P2 P1 K4 104.33(5) . . ?
K1 P1 K2 75.01(4) . . ?
K1 P1 K4 49.18(3) . . ?
K2 P1 K4 54.66(3) . . ?
P1 C8 K2 56.52(10) . . ?
C9 C8 P1 115.8(3) . . ?
C9 C8 K2 172.1(2) . . ?
C13 C8 P1 128.0(3) . . ?
C13 C8 C9 116.2(3) . . ?
C13 C8 K2 71.4(2) . . ?
C8 C9 C14 124.6(3) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 C14 113.8(3) . . ?
C11 C10 C9 121.2(4) . . ?
C12 C11 C10 118.2(4) . . ?
C11 C12 C13 122.8(4) . . ?
C8 C13 C23 126.5(3) . . ?
C8 C13 K2 89.5(2) . . ?
C12 C13 C8 120.3(3) . . ?
C12 C13 C23 112.8(3) . . ?
C12 C13 K2 150.1(3) . . ?
C23 C13 K2 38.47(17) . . ?
C15 C14 C9 122.2(3) . . ?
C19 C14 C9 118.1(3) . . ?
C19 C14 C15 118.6(3) . . ?
C14 C15 C20 120.7(3) . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 C20 120.0(3) . . ?
C15 C16 C17 123.0(4) . . ?
C16 C17 C21 121.3(4) . . ?
C18 C17 C16 117.3(4) . . ?
C18 C17 C21 121.4(4) . . ?
C17 C18 C19 121.7(4) . . ?
C14 C19 C22 120.4(3) . . ?
C18 C19 C14 120.0(3) . . ?
C18 C19 C22 119.6(3) . . ?
C13 C23 K2 124.0(2) . . ?
C24 C23 C13 118.6(3) . . ?
C24 C23 K2 78.9(2) . . ?
C28 C23 C13 121.3(3) . . ?
C28 C23 C24 119.2(3) . . ?
C28 C23 K2 76.8(2) . . ?
C23 C24 C30 120.4(3) . . ?
C23 C24 K2 75.0(2) . . ?
C25 C24 C23 119.0(4) . . ?
C25 C24 C30 120.6(3) . . ?
C25 C24 K2 77.1(2) . . ?
C30 C24 K2 119.6(2) . . ?
C24 C25 C26 122.7(4) . . ?
C24 C25 K2 77.5(2) . . ?
C26 C25 K2 75.5(2) . . ?
C25 C26 C31 121.8(4) . . ?
C25 C26 K2 78.8(2) . . ?
C27 C26 C25 117.4(4) . . ?
C27 C26 C31 120.7(4) . . ?
C27 C26 K2 75.6(2) . . ?
C31 C26 K2 116.2(3) . . ?
C26 C27 C28 122.7(4) . . ?
C26 C27 K2 78.5(2) . . ?
C28 C27 K2 78.2(2) . . ?
C23 C28 C29 121.1(3) . . ?
C23 C28 K2 76.9(2) . . ?
C27 C28 C23 118.8(3) . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 K2 75.7(2) . . ?
C29 C28 K2 116.9(3) . . ?
C28 C29 K2 43.71(19) . . ?
C24 C30 K2 41.95(18) . . ?
C26 C31 K2 44.0(2) . . ?
C32 N3 C33 113.2(4) . . ?
C32 N3 C36 122.4(4) . . ?
C32 N3 K1 49.5(2) . . ?
C32 N3 K4 40.3(2) . . ?
C33 N3 C36 124.4(4) . . ?
C33 N3 K1 123.2(3) . . ?
C33 N3 K4 153.4(3) . . ?
C36 N3 K1 94.9(2) . . ?
C36 N3 K4 82.1(3) . . ?
K1 N3 K4 48.06(5) . . ?
C32 N4 C34 113.0(3) . . ?
C32 N4 C35 123.0(4) . . ?
C32 N4 K1 50.5(2) . . ?
C32 N4 K4 31.6(2) . . ?
C34 N4 C35 124.0(4) . . ?
C34 N4 K1 123.9(2) . . ?
C34 N4 K4 144.4(3) . . ?
C35 N4 K1 95.3(2) . . ?
C35 N4 K4 91.4(2) . . ?
K1 N4 K4 46.80(5) . . ?
N3 C32 N4 101.9(4) . . ?
N3 C32 K1 111.2(3) . . ?
N3 C32 K4 123.0(3) . . ?
N4 C32 K1 109.6(3) . . ?
N4 C32 K4 134.8(3) . . ?
K4 C32 K1 61.83(9) . . ?
N3 C33 C37 122.0(4) . . ?
C34 C33 N3 105.8(4) . . ?
C34 C33 C37 132.2(5) . . ?
N4 C34 C38 123.5(4) . . ?
C33 C34 N4 106.1(4) . . ?
C33 C34 C38 130.5(4) . . ?
N4 C35 K1 64.5(2) . . ?
N3 C36 K1 64.8(2) . . ?
N3 C36 K4 76.7(2) . . ?
K4 C36 K1 45.22(6) . . ?
P2 O2 K1 121.34(13) . . ?
P2 O2 K2 86.68(11) . . ?
P2 O2 K3 145.85(15) . . ?
K1 O2 K2 97.73(8) . . ?
K1 O2 K3 83.34(8) . . ?
K3 O2 K2 65.34(6) . . ?
P1 P2 K1 63.56(4) . . ?
P1 P2 K2 77.51(5) . . ?
P1 P2 K3 102.96(4) . . ?
O2 P2 P1 97.41(10) . . ?
O2 P2 C39 109.23(15) . . ?
O2 P2 K1 37.34(10) . . ?
O2 P2 K2 65.68(9) . . ?
O2 P2 K3 21.63(9) . . ?
C39 P2 P1 99.63(12) . . ?
C39 P2 K1 98.53(12) . . ?
C39 P2 K2 173.47(12) . . ?
C39 P2 K3 127.52(12) . . ?
K1 P2 K3 53.66(3) . . ?
K2 P2 K1 74.95(4) . . ?
K2 P2 K3 48.58(3) . . ?
C40 C39 P2 115.7(3) . . ?
C44 C39 P2 127.5(3) . . ?
C44 C39 C40 116.8(3) . . ?
C39 C40 C45 123.9(3) . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 C45 114.9(3) . . ?
C42 C41 C40 121.0(4) . . ?
C41 C42 C43 118.9(4) . . ?
C42 C43 C44 122.1(4) . . ?
C39 C44 C54 126.8(3) . . ?
C39 C44 K1 89.88(19) . . ?
C43 C44 C39 120.1(3) . . ?
C43 C44 C54 112.8(3) . . ?
C43 C44 K1 149.8(3) . . ?
C54 C44 K1 38.36(16) . . ?
C46 C45 C40 117.7(4) . . ?
C46 C45 C50 120.2(4) . . ?
C50 C45 C40 121.6(4) . . ?
C45 C46 C47 119.3(4) . . ?
C45 C46 C51 120.8(4) . . ?
C47 C46 C51 119.9(4) . . ?
C48 C47 C46 122.6(4) . . ?
C47 C48 C49 116.7(4) . . ?
C47 C48 C53 122.3(5) . . ?
C49 C48 C53 120.9(5) . . ?
C50 C49 C48 122.6(4) . . ?
C45 C50 C52 122.1(4) . . ?
C49 C50 C45 118.2(4) . . ?
C49 C50 C52 119.6(4) . . ?
C44 C54 K1 124.1(2) . . ?
C55 C54 C44 121.1(3) . . ?
C55 C54 K1 75.31(19) . . ?
C59 C54 C44 118.6(3) . . ?
C59 C54 C55 119.7(4) . . ?
C59 C54 K1 79.05(19) . . ?
C54 C55 C60 121.8(4) . . ?
C54 C55 K1 78.34(19) . . ?
C56 C55 C54 118.9(4) . . ?
C56 C55 C60 119.3(4) . . ?
C56 C55 K1 76.4(2) . . ?
C60 C55 K1 116.7(2) . . ?
C55 C56 K1 77.2(2) . . ?
C57 C56 C55 121.9(4) . . ?
C57 C56 K1 79.9(2) . . ?
C56 C57 C61 120.2(4) . . ?
C56 C57 K1 74.1(2) . . ?
C58 C57 C56 117.8(4) . . ?
C58 C57 C61 121.9(4) . . ?
C58 C57 K1 78.2(2) . . ?
C61 C57 K1 120.5(2) . . ?
C57 C58 C59 123.1(4) . . ?
C57 C58 K1 76.6(2) . . ?
C59 C58 K1 77.5(2) . . ?
C54 C59 C62 121.2(4) . . ?
C54 C59 K1 75.04(19) . . ?
C58 C59 C54 118.6(4) . . ?
C58 C59 C62 120.1(4) . . ?
C58 C59 K1 76.9(2) . . ?
C62 C59 K1 120.0(2) . . ?
C55 C60 K1 43.63(17) . . ?
C57 C61 K1 41.00(18) . . ?
C59 C62 K1 41.58(17) . . ?
P3 O3 K2 148.75(14) . . ?
P3 O3 K3 88.33(10) . . ?
P3 O3 K4 118.86(13) . . ?
K2 O3 K3 66.10(6) . . ?
K4 O3 K2 83.92(8) . . ?
K4 O3 K3 98.24(8) . . ?
O3 P3 C63 109.63(14) . . ?
O3 P3 P4 98.56(10) . . ?
O3 P3 K2 19.80(9) . . ?
O3 P3 K3 63.76(9) . . ?
O3 P3 K4 39.11(10) . . ?
C63 P3 P4 100.15(11) . . ?
C63 P3 K2 126.31(11) . . ?
C63 P3 K3 172.46(12) . . ?
C63 P3 K4 97.64(12) . . ?
P4 P3 K2 103.43(4) . . ?
P4 P3 K3 78.00(4) . . ?
P4 P3 K4 63.71(4) . . ?
K3 P3 K2 48.09(3) . . ?
K3 P3 K4 74.95(4) . . ?
K4 P3 K2 54.13(3) . . ?
P3 C63 K4 56.87(10) . . ?
C64 C63 P3 127.3(3) . . ?
C64 C63 K4 70.49(18) . . ?
C68 C63 P3 115.7(3) . . ?
C68 C63 C64 116.9(3) . . ?
C68 C63 K4 172.4(2) . . ?
C63 C64 C78 127.4(3) . . ?
C63 C64 K4 90.38(19) . . ?
C65 C64 C63 119.8(3) . . ?
C65 C64 C78 112.5(3) . . ?
C65 C64 K4 149.4(2) . . ?
C78 C64 K4 38.83(15) . . ?
C66 C65 C64 121.6(4) . . ?
C67 C66 C65 119.0(3) . . ?
C66 C67 C68 121.3(3) . . ?
C63 C68 C69 124.4(3) . . ?
C67 C68 C63 120.8(3) . . ?
C67 C68 C69 114.4(3) . . ?
C70 C69 C68 118.6(3) . . ?
C70 C69 C74 119.2(3) . . ?
C74 C69 C68 121.5(3) . . ?
C69 C70 C75 120.3(3) . . ?
C71 C70 C69 119.2(3) . . ?
C71 C70 C75 120.4(3) . . ?
C72 C71 C70 122.4(4) . . ?
C71 C72 C73 117.7(4) . . ?
C71 C72 C76 120.9(4) . . ?
C73 C72 C76 121.3(4) . . ?
C72 C73 C74 122.2(4) . . ?
C69 C74 C77 121.3(3) . . ?
C73 C74 C69 119.1(4) . . ?
C73 C74 C77 119.5(3) . . ?
C64 C78 K4 123.5(2) . . ?
C79 C78 C64 118.7(3) . . ?
C79 C78 C83 118.8(3) . . ?
C79 C78 K4 79.54(18) . . ?
C83 C78 C64 121.7(3) . . ?
C83 C78 K4 75.82(18) . . ?
C78 C79 C84 121.1(3) . . ?
C78 C79 K4 74.21(18) . . ?
C80 C79 C78 119.4(4) . . ?
C80 C79 C84 119.5(3) . . ?
C80 C79 K4 78.4(2) . . ?
C84 C79 K4 118.6(2) . . ?
C79 C80 K4 76.26(19) . . ?
C81 C80 C79 122.3(4) . . ?
C81 C80 K4 77.4(2) . . ?
C80 C81 C82 118.3(3) . . ?
C80 C81 C85 120.8(4) . . ?
C80 C81 K4 77.4(2) . . ?
C82 C81 C85 120.9(4) . . ?
C82 C81 K4 74.0(2) . . ?
C85 C81 K4 119.3(2) . . ?
C81 C82 K4 80.2(2) . . ?
C83 C82 C81 121.5(4) . . ?
C83 C82 K4 75.48(19) . . ?
C78 C83 C86 119.9(3) . . ?
C78 C83 K4 77.46(18) . . ?
C82 C83 C78 119.8(3) . . ?
C82 C83 C86 120.3(3) . . ?
C82 C83 K4 78.48(19) . . ?
C86 C83 K4 114.1(2) . . ?
C79 C84 K4 42.58(16) . . ?
C81 C85 K4 41.98(18) . . ?
C83 C86 K4 45.49(15) . . ?
P4 O4 K1 146.14(14) . . ?
P4 O4 K3 120.94(13) . . ?
P4 O4 K4 86.68(10) . . ?
K1 O4 K3 84.51(8) . . ?
K1 O4 K4 66.79(6) . . ?
K3 O4 K4 97.32(8) . . ?
P3 P4 K1 104.16(4) . . ?
P3 P4 K3 63.28(4) . . ?
P3 P4 K4 77.57(5) . . ?
O4 P4 P3 97.51(10) . . ?
O4 P4 C87 109.92(14) . . ?
O4 P4 K1 21.25(9) . . ?
O4 P4 K3 37.60(10) . . ?
O4 P4 K4 65.64(10) . . ?
C87 P4 P3 99.76(12) . . ?
C87 P4 K1 127.04(10) . . ?
C87 P4 K3 99.46(11) . . ?
C87 P4 K4 174.18(11) . . ?
K3 P4 K1 54.18(3) . . ?
K4 P4 K1 49.69(3) . . ?
K4 P4 K3 74.73(4) . . ?
C88 C87 P4 127.1(3) . . ?
C92 C87 P4 115.6(3) . . ?
C92 C87 C88 117.3(3) . . ?
C87 C88 C93 126.1(3) . . ?
C87 C88 K3 89.4(2) . . ?
C89 C88 C87 119.5(3) . . ?
C89 C88 C93 114.0(3) . . ?
C89 C88 K3 150.8(2) . . ?
C93 C88 K3 38.25(17) . . ?
C90 C89 C88 122.1(3) . . ?
C91 C90 C89 118.9(3) . . ?
C90 C91 C92 121.2(3) . . ?
C87 C92 C102 124.1(3) . . ?
C91 C92 C87 120.6(3) . . ?
C91 C92 C102 114.7(3) . . ?
C88 C93 K3 124.5(2) . . ?
C94 C93 C88 118.2(3) . . ?
C94 C93 K3 76.6(2) . . ?
C98 C93 C88 121.6(3) . . ?
C98 C93 C94 119.5(3) . . ?
C98 C93 K3 77.9(2) . . ?
C93 C94 C99 121.1(3) . . ?
C93 C94 K3 77.3(2) . . ?
C95 C94 C93 118.9(4) . . ?
C95 C94 C99 120.0(3) . . ?
C95 C94 K3 75.3(2) . . ?
C99 C94 K3 118.9(2) . . ?
C94 C95 K3 78.9(2) . . ?
C96 C95 C94 122.3(4) . . ?
C96 C95 K3 76.1(2) . . ?
C95 C96 C97 118.3(3) . . ?
C95 C96 C100 120.6(4) . . ?
C95 C96 K3 77.9(2) . . ?
C97 C96 C100 121.1(4) . . ?
C97 C96 K3 77.7(2) . . ?
C100 C96 K3 113.1(3) . . ?
C96 C97 C98 121.7(4) . . ?
C96 C97 K3 76.2(2) . . ?
C98 C97 K3 80.1(2) . . ?
C93 C98 C97 119.1(3) . . ?
C93 C98 C101 121.8(3) . . ?
C93 C98 K3 76.4(2) . . ?
C97 C98 C101 119.1(4) . . ?
C97 C98 K3 74.0(2) . . ?
C101 C98 K3 119.9(2) . . ?
C94 C99 K3 42.13(18) . . ?
C96 C100 K3 46.0(2) . . ?
C98 C101 K3 41.74(18) . . ?
C103 C102 C92 117.6(3) . . ?
C103 C102 C107 118.3(3) . . ?
C107 C102 C92 123.4(3) . . ?
C102 C103 C108 120.4(3) . . ?
C104 C103 C102 119.9(3) . . ?
C104 C103 C108 119.7(3) . . ?
C103 C104 C105 122.1(3) . . ?
C104 C105 C109 120.5(3) . . ?
C106 C105 C104 117.3(3) . . ?
C106 C105 C109 122.2(3) . . ?
C105 C106 C107 122.7(3) . . ?
C102 C107 C110 120.1(3) . . ?
C106 C107 C102 119.4(3) . . ?
C106 C107 C110 120.5(3) . . ?
O1 K1 C32 85.09(10) . . ?
O1 K1 C55 102.51(9) . . ?
O1 K1 C56 123.43(10) . . ?
O2 K1 O1 64.13(8) . . ?
O2 K1 C32 149.15(10) . . ?
O2 K1 C55 92.27(9) . . ?
O2 K1 C56 115.05(9) . . ?
C55 K1 C32 92.46(11) . . ?
C56 K1 C32 79.31(11) . . ?
C56 K1 C55 26.42(10) . . ?
O4 K1 O1 103.02(7) . . ?
O4 K1 C32 91.93(10) . . ?
O4 K1 O2 96.78(8) . . ?
O4 K1 C55 154.38(9) . . ?
O4 K1 C56 131.29(10) . . ?
C1 K2 C27 79.60(12) . . ?
C1 K2 C28 92.45(12) . . ?
C1 K2 O2 85.48(10) . . ?
O1 K2 C1 148.88(10) . . ?
O1 K2 C27 115.31(10) . . ?
O1 K2 C28 92.86(10) . . ?
O1 K2 O2 63.49(7) . . ?
O1 K2 O3 94.91(8) . . ?
C27 K2 C28 26.12(10) . . ?
C27 K2 O2 125.01(9) . . ?
O2 K2 C28 104.14(9) . . ?
O3 K2 C1 93.74(10) . . ?
O3 K2 C27 131.56(9) . . ?
O3 K2 C28 153.72(9) . . ?
O3 K2 O2 101.80(7) . . ?
O2 K3 O3 104.01(8) . . ?
O2 K3 C95 102.75(9) . . ?
O2 K3 C96 109.27(9) . . ?
O2 K3 C97 132.87(9) . . ?
O3 K3 C95 145.12(9) . . ?
O3 K3 C96 146.53(9) . . ?
O3 K3 C97 121.10(9) . . ?
O4 K3 O2 95.24(8) . . ?
O4 K3 O3 64.69(7) . . ?
O4 K3 C95 91.01(10) . . ?
O4 K3 C96 114.62(10) . . ?
O4 K3 C97 114.92(10) . . ?
C96 K3 C95 25.93(11) . . ?
C96 K3 C97 26.05(10) . . ?
C97 K3 C95 45.28(11) . . ?
O1 K4 C32 93.73(10) . . ?
O1 K4 O3 95.69(8) . . ?
O1 K4 C78 142.29(9) . . ?
O1 K4 C83 153.70(9) . . ?
O1 K4 O4 101.41(7) . . ?
C32 K4 C78 117.19(10) . . ?
C32 K4 C83 90.69(11) . . ?
C32 K4 O4 84.45(10) . . ?
O3 K4 C32 147.74(10) . . ?
O3 K4 C78 70.09(8) . . ?
O3 K4 C83 94.28(9) . . ?
O3 K4 O4 63.46(7) . . ?
C83 K4 C78 26.73(9) . . ?
C83 K4 O4 104.82(9) . . ?
O4 K4 C78 102.52(8) . . ?
C112 C111 C116 120.0 . . ?
C113 C112 C111 120.0 . . ?
C114 C113 C112 120.0 . . ?
C113 C114 C115 120.0 . . ?
C116 C115 C114 120.0 . . ?
C115 C116 C111 120.0 . . ?
C122 C117 C118 120.1(7) . . ?
C119 C118 C117 119.4(7) . . ?
C118 C119 C120 121.4(7) . . ?
C119 C120 C121 119.8(7) . . ?
C122 C121 C120 118.6(7) . . ?
C117 C122 C121 120.6(7) . . ?
C124 C123 C128 120.0 . . ?
C123 C124 C125 120.0 . . ?
C126 C125 C124 120.0 . . ?
C125 C126 C127 120.0 . . ?
C128 C127 C126 120.0 . . ?
C127 C128 C123 120.0 . . ?
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
N1 C1 1.366(5) . ?
N1 C3 1.406(6) . ?
N1 C4 1.444(5) . ?
N1 K2 4.145(4) . ?
N1 K3 3.865(4) . ?
N2 C1 1.360(5) . ?
N2 C2 1.395(5) . ?
N2 C5 1.437(5) . ?
N2 K2 3.950(4) . ?
N2 K3 3.747(4) . ?
C1 K2 3.052(5) . ?
C1 K3 3.097(5) . ?
C2 C3 1.337(6) . ?
C2 C6 1.500(7) . ?
C3 C7 1.491(6) . ?
C4 K3 4.338(5) . ?
C5 K2 4.004(5) . ?
C5 K3 4.030(5) . ?
O1 P1 1.565(2) . ?
O1 K1 3.041(3) . ?
O1 K2 2.626(3) . ?
O1 K4 2.634(2) . ?
P1 C8 1.870(4) . ?
P1 P2 2.3559(16) . ?
P1 K1 3.3660(15) . ?
P1 K2 3.6665(16) . ?
P1 K4 4.0412(15) . ?
C8 C9 1.427(5) . ?
C8 C13 1.420(5) . ?
C8 K2 4.350(4) . ?
C9 C10 1.403(5) . ?
C9 C14 1.496(5) . ?
C10 C11 1.379(5) . ?
C11 C12 1.378(5) . ?
C12 C13 1.393(5) . ?
C13 C23 1.499(5) . ?
C13 K2 4.124(4) . ?
C14 C15 1.405(5) . ?
C14 C19 1.400(5) . ?
C15 C16 1.374(5) . ?
C15 C20 1.501(5) . ?
C16 C17 1.386(5) . ?
C17 C18 1.382(5) . ?
C17 C21 1.511(6) . ?
C18 C19 1.392(5) . ?
C19 C22 1.504(5) . ?
C23 C24 1.414(5) . ?
C23 C28 1.410(5) . ?
C23 K2 3.094(4) . ?
C24 C25 1.380(5) . ?
C24 C30 1.486(5) . ?
C24 K2 3.144(4) . ?
C25 C26 1.390(6) . ?
C25 K2 3.139(4) . ?
C26 C27 1.379(6) . ?
C26 C31 1.513(6) . ?
C26 K2 3.098(4) . ?
C27 C28 1.391(5) . ?
C27 K2 3.062(4) . ?
C28 C29 1.486(5) . ?
C28 K2 3.093(4) . ?
C29 K2 3.991(4) . ?
C30 K2 4.088(4) . ?
C31 K2 4.004(5) . ?
N3 C32 1.343(5) . ?
N3 C33 1.395(6) . ?
N3 C36 1.455(5) . ?
N3 K1 3.783(4) . ?
N3 K4 3.927(4) . ?
N4 C32 1.363(5) . ?
N4 C34 1.382(5) . ?
N4 C35 1.445(5) . ?
N4 K1 3.769(4) . ?
N4 K4 4.107(4) . ?
C32 K1 3.086(4) . ?
C32 K4 3.031(4) . ?
C33 C34 1.338(6) . ?
C33 C37 1.496(6) . ?
C34 C38 1.500(6) . ?
C35 K1 4.159(5) . ?
C36 K1 4.167(5) . ?
C36 K4 3.997(5) . ?
O2 P2 1.563(3) . ?
O2 K1 2.608(3) . ?
O2 K2 3.071(3) . ?
O2 K3 2.658(2) . ?
P2 C39 1.885(3) . ?
P2 K1 3.6720(15) . ?
P2 K2 3.3649(14) . ?
P2 K3 4.0481(17) . ?
C39 C40 1.423(5) . ?
C39 C44 1.410(5) . ?
C40 C41 1.400(5) . ?
C40 C45 1.510(5) . ?
C41 C42 1.360(6) . ?
C42 C43 1.386(5) . ?
C43 C44 1.388(5) . ?
C44 C54 1.508(5) . ?
C44 K1 4.138(3) . ?
C45 C46 1.378(6) . ?
C45 C50 1.406(6) . ?
C46 C47 1.392(6) . ?
C46 C51 1.505(6) . ?
C47 C48 1.379(6) . ?
C48 C49 1.395(6) . ?
C48 C53 1.491(6) . ?
C49 C50 1.394(6) . ?
C50 C52 1.481(6) . ?
C54 C55 1.405(5) . ?
C54 C59 1.402(5) . ?
C54 K1 3.101(3) . ?
C55 C56 1.397(5) . ?
C55 C60 1.492(5) . ?
C55 K1 3.062(3) . ?
C56 C57 1.389(6) . ?
C56 K1 3.052(4) . ?
C57 C58 1.364(6) . ?
C57 C61 1.513(5) . ?
C57 K1 3.124(4) . ?
C58 C59 1.394(5) . ?
C58 K1 3.144(4) . ?
C59 C62 1.501(6) . ?
C59 K1 3.151(4) . ?
C60 K1 3.964(4) . ?
C61 K1 4.104(5) . ?
C62 K1 4.112(4) . ?
O3 P3 1.569(2) . ?
O3 K2 2.678(2) . ?
O3 K3 3.006(3) . ?
O3 K4 2.638(3) . ?
P3 C63 1.882(3) . ?
P3 P4 2.3458(15) . ?
P3 K2 4.1014(16) . ?
P3 K3 3.3500(15) . ?
P3 K4 3.6624(18) . ?
C63 C64 1.420(5) . ?
C63 C68 1.420(5) . ?
C63 K4 4.335(4) . ?
C64 C65 1.395(4) . ?
C64 C78 1.490(5) . ?
C64 K4 4.086(3) . ?
C65 C66 1.383(5) . ?
C66 C67 1.366(5) . ?
C67 C68 1.391(4) . ?
C68 C69 1.494(5) . ?
C69 C70 1.399(5) . ?
C69 C74 1.403(5) . ?
C70 C71 1.390(5) . ?
C70 C75 1.501(5) . ?
C71 C72 1.376(5) . ?
C72 C73 1.378(5) . ?
C72 C76 1.520(5) . ?
C73 C74 1.393(5) . ?
C74 C77 1.510(5) . ?
C78 C79 1.411(5) . ?
C78 C83 1.415(5) . ?
C78 K4 3.071(3) . ?
C79 C80 1.385(5) . ?
C79 C84 1.499(5) . ?
C79 K4 3.138(3) . ?
C80 C81 1.379(5) . ?
C80 K4 3.164(4) . ?
C81 C82 1.397(5) . ?
C81 C85 1.517(5) . ?
C81 K4 3.164(4) . ?
C82 C83 1.383(5) . ?
C82 K4 3.087(4) . ?
C83 C86 1.492(5) . ?
C83 K4 3.050(3) . ?
C84 K4 4.073(4) . ?
C85 K4 4.125(5) . ?
C86 K4 3.904(4) . ?
O4 P4 1.565(2) . ?
O4 K1 2.597(2) . ?
O4 K3 2.610(3) . ?
O4 K4 3.068(3) . ?
P4 C87 1.883(4) . ?
P4 K1 3.9925(15) . ?
P4 K3 3.6685(15) . ?
P4 K4 3.3625(15) . ?
C87 C88 1.422(5) . ?
C87 C92 1.420(5) . ?
C88 C89 1.388(5) . ?
C88 C93 1.502(5) . ?
C88 K3 4.169(4) . ?
C89 C90 1.385(5) . ?
C90 C91 1.368(5) . ?
C91 C92 1.393(5) . ?
C92 C102 1.497(5) . ?
C93 C94 1.412(5) . ?
C93 C98 1.395(5) . ?
C93 K3 3.131(4) . ?
C94 C95 1.387(5) . ?
C94 C99 1.511(5) . ?
C94 K3 3.121(4) . ?
C95 C96 1.376(6) . ?
C95 K3 3.077(4) . ?
C96 C97 1.381(5) . ?
C96 C100 1.518(5) . ?
C96 K3 3.054(4) . ?
C97 C98 1.399(5) . ?
C97 K3 3.073(4) . ?
C98 C101 1.490(5) . ?
C98 K3 3.149(4) . ?
C99 K3 4.073(4) . ?
C100 K3 3.907(5) . ?
C101 K3 4.100(4) . ?
C102 C103 1.405(5) . ?
C102 C107 1.408(5) . ?
C103 C104 1.378(5) . ?
C103 C108 1.507(5) . ?
C104 C105 1.390(5) . ?
C105 C106 1.375(5) . ?
C105 C109 1.508(5) . ?
C106 C107 1.381(5) . ?
C107 C110 1.503(5) . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C114 C115 1.3900 . ?
C115 C116 1.3900 . ?
C117 C118 1.366(9) . ?
C117 C122 1.365(9) . ?
C118 C119 1.349(8) . ?
C119 C120 1.363(8) . ?
C120 C121 1.378(8) . ?
C121 C122 1.374(9) . ?
C123 C124 1.3900 . ?
C123 C128 1.3900 . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C126 C127 1.3900 . ?
C127 C128 1.3900 . ?
