#------------------------------------------------------------------------------
#$Date: 2020-06-04 03:59:06 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134986.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_4134986
loop_
_publ_author_name
'Löwe, Pawel'
'Feldt, Milica'
'Wünsche, Marius A'
'Wilm, Lukas F. B.'
'Dielmann, Fabian'
_publ_section_title
;
 Oxophosphonium-Alkyne Cycloaddition Reactions: Reversible Formation of
 1,2-Oxaphosphetes and Six-membered Phosphorus Heterocycles.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9818
_journal_page_last               9826
_journal_paper_doi               10.1021/jacs.0c03494
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C62 H78 N6 O P, C F3 O3 S'
_chemical_formula_sum            'C63 H78 F3 N6 O4 P S'
_chemical_formula_weight         1103.34
_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
_audit_creation_date             2019-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                102.299(2)
_cell_angle_beta                 91.505(2)
_cell_angle_gamma                90.837(2)
_cell_formula_units_Z            4
_cell_length_a                   12.2651(7)
_cell_length_b                   21.5126(12)
_cell_length_c                   23.1911(13)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.41
_cell_volume                     5975.3(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            66815
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.446
_diffrn_reflns_theta_min         1.913
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1227 before and 0.0536 after correction. The Ratio of minimum to maximum transmission is 0.8468. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.528
_exptl_crystal_size_mid          0.419
_exptl_crystal_size_min          0.362
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1524
_refine_ls_number_reflns         23915
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0823
_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)+(0.0691P)²+13.6714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19867
_reflns_number_total             23915
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03494_si_002.cif
_cod_data_source_block           compound2a
_cod_depositor_comments
'Adding full bibliography for 4134986--4134987.cif.'
_cod_database_code               4134986
_shelxl_version_number           2013-4
_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   0.950
_shelx_estimated_absorpt_t_min   0.929
_olex2_refinement_description
;
1. Others
 Fixed Sof: S2(0.8) F4(0.8) F5(0.8) F6(0.8) O6(0.8) O7(0.8) O8(0.8) C126(0.8)
 S2A(0.2) F4A(0.2) F5A(0.2) F6A(0.2) O6A(0.2) O7A(0.2) O8A(0.2) C1A(0.2)
 Fixed Uiso: H0AA(0.106) H0AB(0.106) H0AC(0.106) H1(0.033) H1AA(0.098)
 H1AB(0.098) H1AC(0.098) H4(0.043) H5(0.052) H6(0.051) H7(0.048) H8(0.041)
 H10(0.043) H11(0.044) H14(0.044) H15(0.048) H16(0.047) H18(0.05) H19A(0.073)
 H19B(0.073) H19C(0.073) H20A(0.095) H20B(0.095) H20C(0.095) H21(0.051)
 H22A(0.095) H22B(0.095) H22C(0.095) H23A(0.077) H23B(0.077) H23C(0.077)
 H26(0.053) H27(0.047) H28(0.047) H30(0.045) H31A(0.083) H31B(0.083)
 H31C(0.083) H32A(0.103) H32B(0.103) H32C(0.103) H33(0.054) H34A(0.098)
 H34B(0.098) H34C(0.098) H35A(0.089) H35B(0.089) H35C(0.089) H37(0.035)
 H38(0.035) H41(0.057) H42(0.061) H43(0.052) H45(0.046) H45A(0.046) H46A(0.076)
 H46B(0.076) H46C(0.076) H47A(0.104) H47B(0.104) H47C(0.104) H48(0.05)
 H49A(0.102) H49B(0.102) H49C(0.102) H50A(0.086) H50B(0.086) H50C(0.086)
 H53(0.056) H54(0.064) H55(0.057) H57(0.049) H58A(0.089) H58B(0.089)
 H58C(0.089) H59A(0.115) H59B(0.115) H59C(0.115) H60(0.052) H61A(0.092)
 H61B(0.092) H61C(0.092) H62A(0.08) H62B(0.08) H62C(0.08) H63(0.061) H66(0.112)
 H67(0.155) H68(0.139) H69(0.132) H70(0.105) H72(0.055) H73(0.051) H76(0.047)
 H77(0.052) H78(0.048) H80(0.047) H81A(0.109) H81B(0.109) H81C(0.109)
 H82A(0.073) H82B(0.073) H82C(0.073) H83(0.048) H84A(0.075) H84B(0.075)
 H84C(0.075) H85A(0.073) H85B(0.073) H85C(0.073) H88(0.046) H89(0.047)
 H90(0.047) H92(0.059) H93A(0.323) H93B(0.323) H93C(0.323) H94A(0.112)
 H94B(0.112) H94C(0.112) H95(0.061) H96A(0.103) H96B(0.103) H96C(0.103)
 H97A(0.108) H97B(0.108) H97C(0.108) H99(0.052) H100(0.05) H103(0.048)
 H104(0.054) H105(0.05) H107(0.059) H10A(0.127) H10B(0.127) H10C(0.127)
 H10D(0.088) H10E(0.088) H10F(0.088) H110(0.053) H11A(0.163) H11B(0.163)
 H11C(0.163) H11D(0.202) H11E(0.202) H11F(0.202) H115(0.069) H116(0.084)
 H117(0.085) H119(0.078) H12A(0.141) H12B(0.141) H12C(0.141) H12D(0.106)
 H12E(0.106) H12F(0.106) H122(0.054) H12G(0.087) H12H(0.087) H12I(0.087)
 H12J(0.105) H12K(0.105) H12L(0.105)
 Fixed X: H0AA(-0.0209) H0AB(0.0363) H0AC(0.0468) H1(0.3639) H1AA(0.2225)
 H1AB(0.1428) H1AC(0.0933) H4(0.5333) H5(0.6769) H6(0.7886) H7(0.7563)
 H8(0.613) H10(-0.0027) H11(0.0105) H14(0.359) H15(0.262) H16(0.1048) H18(-
 0.0357) H19A(-0.0945) H19B(-0.1452) H19C(-0.0445) H20A(0.064) H20B(-0.0431)
 H20C(0.0712) H21(0.3116) H22A(0.2921) H22B(0.3293) H22C(0.2087) H23A(0.473)
 H23B(0.4862) H23C(0.466) H26(0.2809) H27(0.2393) H28(0.1309) H30(0.0469) H31A(-
 0.1024) H31B(-0.1371) H31C(-0.0909) H32A(0.1173) H32B(-0.0017) H32C(0.0121)
 H33(0.2022) H34A(0.0999) H34B(0.1949) H34C(0.2069) H35A(0.3886) H35B(0.3691)
 H35C(0.3862) H37(0.5513) H38(0.4111) H41(0.1896) H42(0.0278) H43(0.0056)
 H45(0.2166) H45A(0.2071) H46A(0.0344) H46B(0.0981) H46C(0.1585) H47A(0.0836)
 H47B(0.0668) H47C(-0.0106) H48(0.4271) H49A(0.3758) H49B(0.4948) H49C(0.438)
 H50A(0.3178) H50B(0.4232) H50C(0.3064) H53(0.759) H54(0.7051) H55(0.5565)
 H57(0.3784) H58A(0.4864) H58B(0.3917) H58C(0.5081) H59A(0.3013) H59B(0.2678)
 H59C(0.3606) H60(0.6298) H61A(0.8107) H61B(0.8074) H61C(0.8296) H62A(0.6658)
 H62B(0.6567) H62C(0.5531) H63(0.8713) H66(0.4954) H67(0.4157) H68(0.5286)
 H69(0.7165) H70(0.7962) H72(0.7631) H73(0.5938) H76(0.2943) H77(0.3125)
 H78(0.4774) H80(0.7104) H81A(0.6075) H81B(0.7144) H81C(0.5986) H82A(0.6837)
 H82B(0.7965) H82C(0.7404) H83(0.5087) H84A(0.3022) H84B(0.3645) H84C(0.4163)
 H85A(0.415) H85B(0.3784) H85C(0.3013) H88(0.9887) H89(1.1438) H90(1.1345)
 H92(0.8939) H93A(1.1059) H93B(1.0608) H93C(0.9981) H94A(0.9795) H94B(0.9931)
 H94C(1.0918) H95(0.7178) H96A(0.8397) H96B(0.7106) H96C(0.7917) H97A(0.7737)
 H97B(0.7182) H97C(0.8482) H99(0.8743) H100(0.7738) H103(0.4594) H104(0.5597)
 H105(0.7466) H107(0.899) H10A(0.911) H10B(1.0197) H10C(0.9345) H10D(0.9039)
 H10E(1.0057) H10F(0.8946) H110(0.5757) H11A(0.3795) H11B(0.4175) H11C(0.4792)
 H11D(0.5238) H11E(0.4382) H11F(0.4106) H115(1.0906) H116(1.0048) H117(0.8531)
 H119(0.7524) H12A(0.6801) H12B(0.6447) H12C(0.7675) H12D(0.6471) H12E(0.5746)
 H12F(0.6101) H122(0.9842) H12G(1.04) H12H(1.1246) H12I(1.1538) H12J(1.1869)
 H12K(1.1561) H12L(1.0939)
 Fixed Y: H0AA(0.3668) H0AB(0.3122) H0AC(0.3131) H1(0.3339) H1AA(0.4352)
 H1AB(0.3818) H1AC(0.4447) H4(0.3089) H5(0.2781) H6(0.1958) H7(0.1422)
 H8(0.1722) H10(0.1685) H11(0.0781) H14(-0.011) H15(-0.0287) H16(0.0261)
 H18(0.123) H19A(0.0366) H19B(0.1018) H19C(0.0717) H20A(0.1731) H20B(0.2006)
 H20C(0.2044) H21(0.1122) H22A(-0.0211) H22B(0.0295) H22C(0.0313) H23A(0.0874)
 H23B(0.0768) H23C(0.017) H26(0.313) H27(0.4129) H28(0.4243) H30(0.2989)
 H31A(0.356) H31B(0.3242) H31C(0.281) H32A(0.4069) H32B(0.3953) H32C(0.4314)
 H33(0.1642) H34A(0.1912) H34B(0.1444) H34C(0.2191) H35A(0.2199) H35B(0.1449)
 H35C(0.1896) H37(0.365) H38(0.4459) H41(0.5513) H42(0.5421) H43(0.4666)
 H45(0.3738) H45A(0.351) H46A(0.3224) H46B(0.2852) H46C(0.3028) H47A(0.4434)
 H47B(0.3706) H47C(0.4004) H48(0.4561) H49A(0.5837) H49B(0.554) H49C(0.5649)
 H50A(0.4249) H50B(0.4656) H50C(0.4982) H53(0.2432) H54(0.1398) H55(0.1199)
 H57(0.2407) H58A(0.132) H58B(0.1693) H58C(0.2033) H59A(0.1728) H59B(0.1493)
 H59C(0.1133) H60(0.3838) H61A(0.3552) H61B(0.4123) H61C(0.3414) H62A(0.3471)
 H62B(0.4192) H62C(0.3719) H63(0.157) H66(0.1047) H67(0.0169) H68(-0.0518) H69(-
 0.0397) H70(0.0472) H72(0.3927) H73(0.4271) H76(0.321) H77(0.3908) H78(0.443)
 H80(0.4436) H81A(0.5358) H81B(0.5378) H81C(0.5186) H82A(0.4191) H82B(0.4391)
 H82C(0.3714) H83(0.2768) H84A(0.332) H84B(0.2869) H84C(0.3549) H85A(0.2086)
 H85B(0.1952) H85C(0.2346) H88(0.1863) H89(0.2219) H90(0.3082) H92(0.3972)
 H93A(0.4173) H93B(0.4669) H93C(0.4561) H94A(0.332) H94B(0.4072) H94C(0.3677)
 H95(0.2392) H96A(0.1466) H96B(0.1448) H96C(0.1339) H97A(0.3091) H97B(0.2475)
 H97C(0.2557) H99(0.0814) H100(0.161) H103(0.3272) H104(0.4097) H105(0.4021)
 H107(0.2619) H10A(0.3303) H10B(0.3319) H10C(0.3882) H10D(0.3611) H10E(0.3166)
 H10F(0.2863) H110(0.1857) H11A(0.2546) H11B(0.1983) H11C(0.2661) H11D(0.1604)
 H11E(0.1332) H11F(0.1954) H115(0.1061) H116(0.0166) H117(-0.0257) H119(0.0144)
 H12A(-0.0481) H12B(-0.0683) H12C(-0.078) H12D(0.0993) H12E(0.0365)
 H12F(0.0543) H122(0.2175) H12G(0.1578) H12H(0.2151) H12I(0.1441) H12J(0.1835)
 H12K(0.2535) H12L(0.2216)
 Fixed Z: H0AA(0.7133) H0AB(0.7398) H0AC(0.6714) H1(0.4396) H1AA(0.8002)
 H1AB(0.8156) H1AC(0.7997) H4(0.3706) H5(0.3075) H6(0.3201) H7(0.3954)
 H8(0.4588) H10(0.3562) H11(0.4048) H14(0.499) H15(0.578) H16(0.6056)
 H18(0.5247) H19A(0.5655) H19B(0.5997) H19C(0.6286) H20A(0.6367) H20B(0.6112)
 H20C(0.5802) H21(0.4208) H22A(0.3741) H22B(0.3365) H22C(0.3615) H23A(0.4722)
 H23B(0.4023) H23C(0.432) H26(0.2951) H27(0.3482) H28(0.4309) H30(0.4998)
 H31A(0.4302) H31B(0.4836) H31C(0.4248) H32A(0.5349) H32B(0.5578) H32C(0.5048)
 H33(0.3315) H34A(0.2539) H34B(0.2272) H34C(0.2296) H35A(0.2904) H35B(0.2833)
 H35C(0.3477) H37(0.7363) H38(0.749) H41(0.5959) H42(0.6422) H43(0.6993)
 H45(0.7434) H45A(0.7178) H46A(0.6681) H46B(0.7111) H46C(0.6562) H47A(0.7977)
 H47B(0.8021) H47C(0.7588) H48(0.604) H49A(0.5972) H49B(0.5897) H49C(0.6523)
 H50A(0.5163) H50B(0.5062) H50C(0.5132) H53(0.5565) H54(0.5577) H55(0.6103)
 H57(0.6882) H58A(0.7128) H58B(0.7512) H58C(0.7492) H59A(0.6045) H59B(0.6627)
 H59C(0.6219) H60(0.6365) H61A(0.6525) H61B(0.6181) H61C(0.5829) H62A(0.5132)
 H62B(0.5486) H62C(0.5421) H63(0.9076) H66(0.8958) H67(0.8258) H68(0.7658)
 H69(0.7731) H70(0.8393) H72(0.8266) H73(0.8769) H76(0.9817) H77(1.0723)
 H78(1.1026) H80(1.0113) H81A(1.0451) H81B(1.0866) H81C(1.1086) H82A(1.1267)
 H82B(1.1019) H82C(1.0739) H83(0.8795) H84A(0.8642) H84B(0.8119) H84C(0.843)
 H85A(0.9309) H85B(0.8626) H85C(0.9113) H88(0.7772) H89(0.835) H90(0.9143)
 H92(0.9603) H93A(0.9203) H93B(0.9756) H93C(0.9128) H94A(1.0202) H94B(1.0448)
 H94C(1.0123) H95(0.8065) H96A(0.7286) H96B(0.7367) H96C(0.7887) H97A(0.7474)
 H97B(0.7052) H97C(0.7097) H99(1.1447) H100(1.2134) H103(1.1822) H104(1.2421)
 H105(1.2551) H107(1.1912) H10A(1.1297) H10B(1.1697) H10C(1.1848) H10D(1.2928)
 H10E(1.2729) H10F(1.2903) H110(1.0968) H11A(1.1) H11B(1.048) H11C(1.0601)
 H11D(1.1855) H11E(1.1325) H11F(1.1809) H115(0.9435) H116(0.8906) H117(0.926)
 H119(1.0661) H12A(0.9485) H12B(1.008) H12C(0.9867) H12D(1.0441) H12E(1.0427)
 H12F(0.9822) H122(1.0569) H12G(1.1266) H12H(1.1265) H12I(1.0945) H12J(1.0023)
 H12K(1.0365) H12L(0.9756)
;
_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
P1 P 0.33199(5) 0.27087(3) 0.51862(3) 0.02031(15) Uani 1 1 d . . . . .
O1 O 0.44588(16) 0.22903(10) 0.50381(9) 0.0268(4) Uani 1 1 d . . . . .
N1 N 0.22969(19) 0.22580(11) 0.50754(10) 0.0239(5) Uani 1 1 d . . . . .
N2 N 0.1157(2) 0.21466(12) 0.41865(11) 0.0281(5) Uani 1 1 d . . . . .
N3 N 0.1272(2) 0.13427(11) 0.46176(11) 0.0291(5) Uani 1 1 d . . . . .
N4 N 0.32545(19) 0.31556(11) 0.58073(10) 0.0248(5) Uani 1 1 d . . . . .
N5 N 0.34417(19) 0.39590(11) 0.66737(10) 0.0231(5) Uani 1 1 d . . . . .
N6 N 0.47005(19) 0.32433(11) 0.65592(10) 0.0238(5) Uani 1 1 d . . . . .
C0AA C 0.043(2) 0.3396(12) 0.7113(14) 0.071(10) Uani 0.212(12) 1 d . . P A 2
H0AA H -0.0209 0.3668 0.7133 0.106 Uiso 0.212(12) 1 calc GR . P A 2
H0AB H 0.0363 0.3122 0.7398 0.106 Uiso 0.212(12) 1 calc GR . P A 2
H0AC H 0.0468 0.3131 0.6714 0.106 Uiso 0.212(12) 1 calc GR . P A 2
C1 C 0.3846(2) 0.30214(14) 0.46035(13) 0.0276(6) Uani 1 1 d . . . . .
H1 H 0.3639 0.3339 0.4396 0.033 Uiso 1 1 calc R . . . .
C1AA C 0.151(3) 0.4135(12) 0.7912(10) 0.065(7) Uani 0.212(12) 1 d . . P A 2
H1AA H 0.2225 0.4352 0.8002 0.098 Uiso 0.212(12) 1 calc GR . P A 2
H1AB H 0.1428 0.3818 0.8156 0.098 Uiso 0.212(12) 1 calc GR . P A 2
H1AC H 0.0933 0.4447 0.7997 0.098 Uiso 0.212(12) 1 calc GR . P A 2
C2 C 0.4655(2) 0.26186(14) 0.45831(12) 0.0273(6) Uani 1 1 d . . . . .
C3 C 0.5590(2) 0.24352(15) 0.42129(13) 0.0280(6) Uani 1 1 d . . . . .
C4 C 0.5784(3) 0.27493(16) 0.37594(15) 0.0358(7) Uani 1 1 d . . . . .
H4 H 0.5333 0.3089 0.3706 0.043 Uiso 1 1 calc R . . . .
C5 C 0.6639(3) 0.25661(19) 0.33854(15) 0.0433(8) Uani 1 1 d . . . . .
H5 H 0.6769 0.2781 0.3075 0.052 Uiso 1 1 calc R . . . .
C6 C 0.7299(3) 0.20778(19) 0.34583(15) 0.0421(8) Uani 1 1 d . . . . .
H6 H 0.7886 0.1958 0.3201 0.051 Uiso 1 1 calc R . . . .
C7 C 0.7109(3) 0.17620(17) 0.39044(16) 0.0397(8) Uani 1 1 d . . . . .
H7 H 0.7563 0.1422 0.3954 0.048 Uiso 1 1 calc R . . . .
C8 C 0.6258(3) 0.19408(16) 0.42800(14) 0.0341(7) Uani 1 1 d . . . . .
H8 H 0.6130 0.1722 0.4588 0.041 Uiso 1 1 calc R . . . .
C9 C 0.1663(2) 0.19416(13) 0.46415(13) 0.0245(6) Uani 1 1 d . . . . .
C10 C 0.0434(3) 0.16641(15) 0.38926(15) 0.0362(7) Uani 1 1 d . . . . .
H10 H -0.0027 0.1685 0.3562 0.043 Uiso 1 1 calc R . . . .
C11 C 0.0503(3) 0.11724(15) 0.41553(15) 0.0365(7) Uani 1 1 d . . . . .
H11 H 0.0105 0.0781 0.4048 0.044 Uiso 1 1 calc R . . . .
C12 C 0.1671(2) 0.09030(13) 0.49608(13) 0.0270(6) Uani 1 1 d . . . . .
C13 C 0.2623(2) 0.05752(14) 0.47810(14) 0.0299(6) Uani 1 1 d . . . . .
C14 C 0.2952(3) 0.01263(15) 0.50992(16) 0.0366(7) Uani 1 1 d . . . . .
H14 H 0.3590 -0.0110 0.4990 0.044 Uiso 1 1 calc R . . . .
C15 C 0.2373(3) 0.00185(16) 0.55668(16) 0.0404(8) Uani 1 1 d . . . . .
H15 H 0.2620 -0.0287 0.5780 0.048 Uiso 1 1 calc R . . . .
C16 C 0.1440(3) 0.03452(16) 0.57319(15) 0.0395(8) Uani 1 1 d . . . . .
H16 H 0.1048 0.0261 0.6056 0.047 Uiso 1 1 calc R . . . .
C17 C 0.1061(3) 0.07962(15) 0.54326(14) 0.0328(7) Uani 1 1 d . . . . .
C18 C 0.0017(3) 0.11553(18) 0.56143(16) 0.0418(8) Uani 1 1 d . . . . .
H18 H -0.0357 0.1230 0.5247 0.050 Uiso 1 1 calc R . . . .
C19 C -0.0778(3) 0.0780(2) 0.59151(18) 0.0486(9) Uani 1 1 d . . . . .
H19A H -0.0945 0.0366 0.5655 0.073 Uiso 1 1 calc GR . . . .
H19B H -0.1452 0.1018 0.5997 0.073 Uiso 1 1 calc GR . . . .
H19C H -0.0445 0.0717 0.6286 0.073 Uiso 1 1 calc GR . . . .
C20 C 0.0255(4) 0.1788(2) 0.6007(2) 0.0631(12) Uani 1 1 d . . . . .
H20A H 0.0640 0.1731 0.6367 0.095 Uiso 1 1 calc GR . . . .
H20B H -0.0431 0.2006 0.6112 0.095 Uiso 1 1 calc GR . . . .
H20C H 0.0712 0.2044 0.5802 0.095 Uiso 1 1 calc GR . . . .
C21 C 0.3254(3) 0.06790(19) 0.42557(17) 0.0424(8) Uani 1 1 d . . . . .
H21 H 0.3116 0.1122 0.4208 0.051 Uiso 1 1 calc R . . . .
C22 C 0.2854(3) 0.0230(3) 0.36950(18) 0.0637(12) Uani 1 1 d . . . . .
H22A H 0.2921 -0.0211 0.3741 0.095 Uiso 1 1 calc GR . . . .
H22B H 0.3293 0.0295 0.3365 0.095 Uiso 1 1 calc GR . . . .
H22C H 0.2087 0.0313 0.3615 0.095 Uiso 1 1 calc GR . . . .
C23 C 0.4487(3) 0.0617(2) 0.4337(2) 0.0513(10) Uani 1 1 d . . . . .
H23A H 0.4730 0.0874 0.4722 0.077 Uiso 1 1 calc GR . . . .
H23B H 0.4862 0.0768 0.4023 0.077 Uiso 1 1 calc GR . . . .
H23C H 0.4660 0.0170 0.4320 0.077 Uiso 1 1 calc GR . . . .
C24 C 0.1451(2) 0.27117(15) 0.39850(12) 0.0268(6) Uani 1 1 d . . . . .
C25 C 0.2062(3) 0.26262(18) 0.34712(14) 0.0360(7) Uani 1 1 d . . . . .
C26 C 0.2391(3) 0.3167(2) 0.32955(16) 0.0444(9) Uani 1 1 d . . . . .
H26 H 0.2809 0.3130 0.2951 0.053 Uiso 1 1 calc R . . . .
C27 C 0.2132(3) 0.37623(17) 0.36057(15) 0.0396(8) Uani 1 1 d . . . . .
H27 H 0.2393 0.4129 0.3482 0.047 Uiso 1 1 calc R . . . .
C28 C 0.1489(3) 0.38294(17) 0.41003(16) 0.0394(8) Uani 1 1 d . . . . .
H28 H 0.1309 0.4243 0.4309 0.047 Uiso 1 1 calc R . . . .
C29 C 0.1102(2) 0.32929(15) 0.42953(13) 0.0293(6) Uani 1 1 d . . . . .
C30 C 0.0308(3) 0.33354(17) 0.47838(15) 0.0373(7) Uani 1 1 d . . . . .
H30 H 0.0469 0.2989 0.4998 0.045 Uiso 1 1 calc R . . . .
C31 C -0.0853(3) 0.3227(2) 0.45188(18) 0.0556(10) Uani 1 1 d . . . . .
H31A H -0.1024 0.3560 0.4302 0.083 Uiso 1 1 calc GR . . . .
H31B H -0.1371 0.3242 0.4836 0.083 Uiso 1 1 calc GR . . . .
H31C H -0.0909 0.2810 0.4248 0.083 Uiso 1 1 calc GR . . . .
C32 C 0.0405(4) 0.3976(2) 0.5230(2) 0.0689(14) Uani 1 1 d . . . . .
H32A H 0.1173 0.4069 0.5349 0.103 Uiso 1 1 calc GR . . . .
H32B H -0.0017 0.3953 0.5578 0.103 Uiso 1 1 calc GR . . . .
H32C H 0.0121 0.4314 0.5048 0.103 Uiso 1 1 calc GR . . . .
C33 C 0.2338(3) 0.1966(2) 0.31118(15) 0.0451(9) Uani 1 1 d . . . . .
H33 H 0.2022 0.1642 0.3315 0.054 Uiso 1 1 calc R . . . .
C34 C 0.1790(4) 0.1870(3) 0.24997(17) 0.0653(13) Uani 1 1 d . . . . .
H34A H 0.0999 0.1912 0.2539 0.098 Uiso 1 1 calc GR . . . .
H34B H 0.1949 0.1444 0.2272 0.098 Uiso 1 1 calc GR . . . .
H34C H 0.2069 0.2191 0.2296 0.098 Uiso 1 1 calc GR . . . .
C35 C 0.3550(3) 0.1869(2) 0.30787(19) 0.0595(11) Uani 1 1 d . . . . .
H35A H 0.3886 0.2199 0.2904 0.089 Uiso 1 1 calc GR . . . .
H35B H 0.3691 0.1449 0.2833 0.089 Uiso 1 1 calc GR . . . .
H35C H 0.3862 0.1896 0.3477 0.089 Uiso 1 1 calc GR . . . .
C36 C 0.3781(2) 0.34247(13) 0.62964(11) 0.0207(5) Uani 1 1 d . . . . .
C37 C 0.4921(3) 0.36704(14) 0.70953(13) 0.0291(6) Uani 1 1 d . . . . .
H37 H 0.5513 0.3650 0.7363 0.035 Uiso 1 1 calc R . . . .
C38 C 0.4161(3) 0.41080(14) 0.71658(12) 0.0294(6) Uani 1 1 d . . . . .
H38 H 0.4111 0.4459 0.7490 0.035 Uiso 1 1 calc R . . . .
C39 C 0.2536(2) 0.43513(13) 0.65851(12) 0.0258(6) Uani 1 1 d . . . . .
C40 C 0.2690(3) 0.48026(15) 0.62407(13) 0.0343(7) Uani 1 1 d . . . . .
C41 C 0.1821(4) 0.52000(17) 0.61894(16) 0.0476(9) Uani 1 1 d . . . . .
H41 H 0.1896 0.5513 0.5959 0.057 Uiso 1 1 calc R . . . .
C42 C 0.0860(3) 0.51464(19) 0.64650(17) 0.0507(10) Uani 1 1 d . . . . .
H42 H 0.0278 0.5421 0.6422 0.061 Uiso 1 1 calc R . . . .
C43 C 0.0728(3) 0.46972(18) 0.68058(16) 0.0436(8) Uani 1 1 d . . . . .
H43 H 0.0056 0.4666 0.6993 0.052 Uiso 1 1 calc R . . . .
C44 C 0.1571(3) 0.42900(15) 0.68777(14) 0.0321(7) Uani 1 1 d . . . . .
C45 C 0.1437(3) 0.38004(16) 0.72535(15) 0.0386(8) Uani 1 1 d . . . . .
H45 H 0.2166 0.3738 0.7434 0.046 Uiso 0.788(12) 1 calc R . P A 1
H45A H 0.2071 0.3510 0.7178 0.046 Uiso 0.212(12) 1 calc R . P A 2
C46 C 0.1053(5) 0.3170(2) 0.6868(2) 0.0504(16) Uani 0.788(12) 1 d . . P A 1
H46A H 0.0344 0.3224 0.6681 0.076 Uiso 0.788(12) 1 calc GR . P A 1
H46B H 0.0981 0.2852 0.7111 0.076 Uiso 0.788(12) 1 calc GR . P A 1
H46C H 0.1585 0.3028 0.6562 0.076 Uiso 0.788(12) 1 calc GR . P A 1
C47 C 0.0636(7) 0.4005(3) 0.7755(3) 0.069(2) Uani 0.788(12) 1 d . . P A 1
H47A H 0.0836 0.4434 0.7977 0.104 Uiso 0.788(12) 1 calc GR . P A 1
H47B H 0.0668 0.3706 0.8021 0.104 Uiso 0.788(12) 1 calc GR . P A 1
H47C H -0.0106 0.4004 0.7588 0.104 Uiso 0.788(12) 1 calc GR . P A 1
C48 C 0.3739(3) 0.48634(17) 0.59249(15) 0.0417(8) Uani 1 1 d . . . . .
H48 H 0.4271 0.4561 0.6040 0.050 Uiso 1 1 calc R . . . .
C49 C 0.4252(4) 0.5533(2) 0.60944(19) 0.0677(13) Uani 1 1 d . . . . .
H49A H 0.3758 0.5837 0.5972 0.102 Uiso 1 1 calc GR . . . .
H49B H 0.4948 0.5540 0.5897 0.102 Uiso 1 1 calc GR . . . .
H49C H 0.4380 0.5649 0.6523 0.102 Uiso 1 1 calc GR . . . .
C50 C 0.3535(4) 0.4671(2) 0.52617(17) 0.0571(11) Uani 1 1 d . . . . .
H50A H 0.3178 0.4249 0.5163 0.086 Uiso 1 1 calc GR . . . .
H50B H 0.4232 0.4656 0.5062 0.086 Uiso 1 1 calc GR . . . .
H50C H 0.3064 0.4982 0.5132 0.086 Uiso 1 1 calc GR . . . .
C51 C 0.5385(2) 0.27270(14) 0.63064(12) 0.0267(6) Uani 1 1 d . . . . .
C52 C 0.6332(2) 0.28732(17) 0.60315(14) 0.0346(7) Uani 1 1 d . . . . .
C53 C 0.6948(3) 0.2359(2) 0.57628(16) 0.0466(9) Uani 1 1 d . . . . .
H53 H 0.7590 0.2432 0.5565 0.056 Uiso 1 1 calc R . . . .
C54 C 0.6639(3) 0.1744(2) 0.57790(18) 0.0533(11) Uani 1 1 d . . . . .
H54 H 0.7051 0.1398 0.5577 0.064 Uiso 1 1 calc R . . . .
C55 C 0.5744(3) 0.16251(18) 0.60829(17) 0.0476(9) Uani 1 1 d . . . . .
H55 H 0.5565 0.1199 0.6103 0.057 Uiso 1 1 calc R . . . .
C56 C 0.5090(3) 0.21187(15) 0.63640(14) 0.0344(7) Uani 1 1 d . . . . .
C57 C 0.4139(3) 0.19906(16) 0.67295(16) 0.0407(8) Uani 1 1 d . . . . .
H57 H 0.3784 0.2407 0.6882 0.049 Uiso 1 1 calc R . . . .
C58 C 0.4536(4) 0.1737(2) 0.72630(17) 0.0594(11) Uani 1 1 d . . . . .
H58A H 0.4864 0.1320 0.7128 0.089 Uiso 1 1 calc GR . . . .
H58B H 0.3917 0.1693 0.7512 0.089 Uiso 1 1 calc GR . . . .
H58C H 0.5081 0.2033 0.7492 0.089 Uiso 1 1 calc GR . . . .
C59 C 0.3284(4) 0.1547(3) 0.6374(2) 0.0768(16) Uani 1 1 d . . . . .
H59A H 0.3013 0.1728 0.6045 0.115 Uiso 1 1 calc GR . . . .
H59B H 0.2678 0.1493 0.6627 0.115 Uiso 1 1 calc GR . . . .
H59C H 0.3606 0.1133 0.6219 0.115 Uiso 1 1 calc GR . . . .
C60 C 0.6678(3) 0.35566(19) 0.60346(16) 0.0434(8) Uani 1 1 d . . . . .
H60 H 0.6298 0.3838 0.6365 0.052 Uiso 1 1 calc R . . . .
C61 C 0.7897(3) 0.3672(3) 0.61530(17) 0.0614(13) Uani 1 1 d . . . . .
H61A H 0.8107 0.3552 0.6525 0.092 Uiso 1 1 calc GR . . . .
H61B H 0.8074 0.4123 0.6181 0.092 Uiso 1 1 calc GR . . . .
H61C H 0.8296 0.3414 0.5829 0.092 Uiso 1 1 calc GR . . . .
C62 C 0.6328(3) 0.3752(2) 0.54687(19) 0.0536(10) Uani 1 1 d . . . . .
H62A H 0.6658 0.3471 0.5132 0.080 Uiso 1 1 calc GR . . . .
H62B H 0.6567 0.4192 0.5486 0.080 Uiso 1 1 calc GR . . . .
H62C H 0.5531 0.3719 0.5421 0.080 Uiso 1 1 calc GR . . . .
P2 P 0.74401(8) 0.22320(4) 0.98086(4) 0.0344(2) Uani 1 1 d . . . . .
O2 O 0.6340(2) 0.17860(12) 0.95549(11) 0.0511(7) Uani 1 1 d . . . . .
N7 N 0.7352(2) 0.29191(12) 0.97243(11) 0.0299(5) Uani 1 1 d . . . . .
N8 N 0.6309(2) 0.36314(13) 0.93091(11) 0.0308(6) Uani 1 1 d . . . . .
N9 N 0.7794(2) 0.33152(14) 0.88558(12) 0.0361(6) Uani 1 1 d . . . . .
N10 N 0.7684(2) 0.22749(12) 1.04815(11) 0.0295(5) Uani 1 1 d . . . . .
N11 N 0.7522(2) 0.20699(12) 1.14286(11) 0.0319(6) Uani 1 1 d . . . . .
N12 N 0.8423(2) 0.13709(12) 1.08236(11) 0.0333(6) Uani 1 1 d . . . . .
C63 C 0.8012(4) 0.16549(19) 0.92369(16) 0.0505(10) Uani 1 1 d . . . . .
H63 H 0.8713 0.1570 0.9076 0.061 Uiso 1 1 calc R . . . .
C64 C 0.7029(5) 0.13990(18) 0.91383(16) 0.0567(12) Uani 1 1 d . . . . .
C65 C 0.6531(6) 0.0852(2) 0.8731(2) 0.0760(16) Uani 1 1 d . . . . .
C66 C 0.5403(6) 0.0761(2) 0.8703(3) 0.093(2) Uani 1 1 d . . . . .
H66 H 0.4954 0.1047 0.8958 0.112 Uiso 1 1 calc R . . . .
C67 C 0.4926(8) 0.0236(3) 0.8289(3) 0.129(3) Uani 1 1 d . . . . .
H67 H 0.4157 0.0169 0.8258 0.155 Uiso 1 1 calc R . . . .
C68 C 0.5601(9) -0.0171(3) 0.7938(3) 0.116(3) Uani 1 1 d . . . . .
H68 H 0.5286 -0.0518 0.7658 0.139 Uiso 1 1 calc R . . . .
C69 C 0.6721(8) -0.0098(3) 0.7974(2) 0.110(3) Uani 1 1 d . . . . .
H69 H 0.7165 -0.0397 0.7731 0.132 Uiso 1 1 calc R . . . .
C70 C 0.7191(6) 0.0415(2) 0.83679(19) 0.087(2) Uani 1 1 d . . . . .
H70 H 0.7962 0.0472 0.8393 0.105 Uiso 1 1 calc R . . . .
C71 C 0.7162(2) 0.32378(15) 0.93096(13) 0.0279(6) Uani 1 1 d . . . . .
C72 C 0.7340(3) 0.37754(19) 0.85871(17) 0.0456(9) Uani 1 1 d . . . . .
H72 H 0.7631 0.3927 0.8266 0.055 Uiso 1 1 calc R . . . .
C73 C 0.6424(3) 0.39647(18) 0.88621(16) 0.0425(9) Uani 1 1 d . . . . .
H73 H 0.5938 0.4271 0.8769 0.051 Uiso 1 1 calc R . . . .
C74 C 0.5435(2) 0.36904(15) 0.97189(13) 0.0282(6) Uani 1 1 d . . . . .
C75 C 0.4475(3) 0.33379(15) 0.95367(14) 0.0319(7) Uani 1 1 d . . . . .
C76 C 0.3616(3) 0.34332(18) 0.99274(15) 0.0391(8) Uani 1 1 d . . . . .
H76 H 0.2943 0.3210 0.9817 0.047 Uiso 1 1 calc R . . . .
C77 C 0.3726(3) 0.38439(19) 1.04678(15) 0.0434(8) Uani 1 1 d . . . . .
H77 H 0.3125 0.3908 1.0723 0.052 Uiso 1 1 calc R . . . .
C78 C 0.4701(3) 0.41631(18) 1.06432(15) 0.0402(8) Uani 1 1 d . . . . .
H78 H 0.4774 0.4430 1.1026 0.048 Uiso 1 1 calc R . . . .
C79 C 0.5581(2) 0.41010(16) 1.02692(14) 0.0326(7) Uani 1 1 d . . . . .
C80 C 0.6645(3) 0.44565(17) 1.04662(16) 0.0394(8) Uani 1 1 d . . . . .
H80 H 0.7104 0.4436 1.0113 0.047 Uiso 1 1 calc R . . . .
C81 C 0.6444(4) 0.5158(2) 1.0742(3) 0.0730(15) Uani 1 1 d . . . . .
H81A H 0.6075 0.5358 1.0451 0.109 Uiso 1 1 calc GR . . . .
H81B H 0.7144 0.5378 1.0866 0.109 Uiso 1 1 calc GR . . . .
H81C H 0.5986 0.5186 1.1086 0.109 Uiso 1 1 calc GR . . . .
C82 C 0.7268(3) 0.41620(18) 1.09124(18) 0.0489(9) Uani 1 1 d . . . . .
H82A H 0.6837 0.4191 1.1267 0.073 Uiso 1 1 calc GR . . . .
H82B H 0.7965 0.4391 1.1019 0.073 Uiso 1 1 calc GR . . . .
H82C H 0.7404 0.3714 1.0739 0.073 Uiso 1 1 calc GR . . . .
C83 C 0.4342(3) 0.28768(17) 0.89444(15) 0.0396(8) Uani 1 1 d . . . . .
H83 H 0.5087 0.2768 0.8795 0.048 Uiso 1 1 calc R . . . .
C84 C 0.3739(4) 0.3181(2) 0.84935(16) 0.0502(9) Uani 1 1 d . . . . .
H84A H 0.3022 0.3320 0.8642 0.075 Uiso 1 1 calc GR . . . .
H84B H 0.3645 0.2869 0.8119 0.075 Uiso 1 1 calc GR . . . .
H84C H 0.4163 0.3549 0.8430 0.075 Uiso 1 1 calc GR . . . .
C85 C 0.3771(4) 0.22603(18) 0.90034(16) 0.0489(9) Uani 1 1 d . . . . .
H85A H 0.4150 0.2086 0.9309 0.073 Uiso 1 1 calc GR . . . .
H85B H 0.3784 0.1952 0.8626 0.073 Uiso 1 1 calc GR . . . .
H85C H 0.3013 0.2346 0.9113 0.073 Uiso 1 1 calc GR . . . .
C86 C 0.8819(2) 0.30068(16) 0.87118(13) 0.0318(7) Uani 1 1 d . . . . .
C87 C 0.8842(3) 0.25010(17) 0.82269(14) 0.0352(7) Uani 1 1 d . . . . .
C88 C 0.9841(3) 0.22117(18) 0.80990(14) 0.0383(8) Uani 1 1 d . . . . .
H88 H 0.9887 0.1863 0.7772 0.046 Uiso 1 1 calc R . . . .
C89 C 1.0764(3) 0.24236(18) 0.84395(15) 0.0391(8) Uani 1 1 d . . . . .
H89 H 1.1438 0.2219 0.8350 0.047 Uiso 1 1 calc R . . . .
C90 C 1.0704(3) 0.29366(18) 0.89123(15) 0.0392(8) Uani 1 1 d . . . . .
H90 H 1.1345 0.3082 0.9143 0.047 Uiso 1 1 calc R . . . .
C91 C 0.9734(3) 0.32418(16) 0.90559(14) 0.0343(7) Uani 1 1 d . . . . .
C92 C 0.9708(4) 0.38269(18) 0.95577(17) 0.0491(9) Uani 1 1 d . . . . .
H92 H 0.8939 0.3972 0.9603 0.059 Uiso 1 1 calc R . . . .
C93 C 1.0401(11) 0.4355(3) 0.9397(4) 0.215(7) Uani 1 1 d . . . . .
H93A H 1.1059 0.4173 0.9203 0.323 Uiso 1 1 calc GR . . . .
H93B H 1.0608 0.4669 0.9756 0.323 Uiso 1 1 calc GR . . . .
H93C H 0.9981 0.4561 0.9128 0.323 Uiso 1 1 calc GR . . . .
C94 C 1.0123(4) 0.3714(2) 1.0131(2) 0.0745(15) Uani 1 1 d . . . . .
H94A H 0.9795 0.3320 1.0202 0.112 Uiso 1 1 calc GR . . . .
H94B H 0.9931 0.4072 1.0448 0.112 Uiso 1 1 calc GR . . . .
H94C H 1.0918 0.3677 1.0123 0.112 Uiso 1 1 calc GR . . . .
C95 C 0.7845(3) 0.2283(2) 0.78283(17) 0.0508(10) Uani 1 1 d . . . . .
H95 H 0.7178 0.2392 0.8065 0.061 Uiso 1 1 calc R . . . .
C96 C 0.7813(4) 0.1571(3) 0.7569(2) 0.0685(13) Uani 1 1 d . . . . .
H96A H 0.8397 0.1466 0.7286 0.103 Uiso 1 1 calc GR . . . .
H96B H 0.7106 0.1448 0.7367 0.103 Uiso 1 1 calc GR . . . .
H96C H 0.7917 0.1339 0.7887 0.103 Uiso 1 1 calc GR . . . .
C97 C 0.7808(4) 0.2633(3) 0.73167(19) 0.0723(14) Uani 1 1 d . . . . .
H97A H 0.7737 0.3091 0.7474 0.108 Uiso 1 1 calc GR . . . .
H97B H 0.7182 0.2475 0.7052 0.108 Uiso 1 1 calc GR . . . .
H97C H 0.8482 0.2557 0.7097 0.108 Uiso 1 1 calc GR . . . .
C98 C 0.7861(2) 0.19173(14) 1.08666(12) 0.0271(6) Uani 1 1 d . . . . .
C99 C 0.8416(3) 0.11828(17) 1.13616(15) 0.0430(9) Uani 1 1 d . . . . .
H99 H 0.8743 0.0814 1.1447 0.052 Uiso 1 1 calc R . . . .
C100 C 0.7869(3) 0.16131(17) 1.17323(15) 0.0420(8) Uani 1 1 d . . . . .
H100 H 0.7738 0.1610 1.2134 0.050 Uiso 1 1 calc R . . . .
C101 C 0.6986(2) 0.26487(14) 1.16911(12) 0.0262(6) Uani 1 1 d . . . . .
C102 C 0.5855(3) 0.26772(15) 1.15964(13) 0.0310(6) Uani 1 1 d . . . . .
C103 C 0.5358(3) 0.32309(18) 1.18751(15) 0.0397(8) Uani 1 1 d . . . . .
H103 H 0.4594 0.3272 1.1822 0.048 Uiso 1 1 calc R . . . .
C104 C 0.5955(3) 0.37238(17) 1.22294(15) 0.0452(9) Uani 1 1 d . . . . .
H104 H 0.5597 0.4097 1.2421 0.054 Uiso 1 1 calc R . . . .
C105 C 0.7067(3) 0.36779(17) 1.23065(14) 0.0413(8) Uani 1 1 d . . . . .
H105 H 0.7466 0.4021 1.2551 0.050 Uiso 1 1 calc R . . . .
C106 C 0.7613(3) 0.31395(16) 1.20337(13) 0.0332(7) Uani 1 1 d . . . . .
C107 C 0.8852(3) 0.3078(2) 1.20798(18) 0.0492(9) Uani 1 1 d . . . . .
H107 H 0.8990 0.2619 1.1912 0.059 Uiso 1 1 calc R . . . .
C108 C 0.9422(4) 0.3423(3) 1.1700(2) 0.0845(18) Uani 1 1 d . . . . .
H10A H 0.9110 0.3303 1.1297 0.127 Uiso 1 1 calc GR . . . .
H10B H 1.0197 0.3319 1.1697 0.127 Uiso 1 1 calc GR . . . .
H10C H 0.9345 0.3882 1.1848 0.127 Uiso 1 1 calc GR . . . .
C109 C 0.9260(4) 0.3189(2) 1.27162(18) 0.0588(11) Uani 1 1 d . . . . .
H10D H 0.9039 0.3611 1.2928 0.088 Uiso 1 1 calc GR . . . .
H10E H 1.0057 0.3166 1.2729 0.088 Uiso 1 1 calc GR . . . .
H10F H 0.8946 0.2863 1.2903 0.088 Uiso 1 1 calc GR . . . .
C110 C 0.5214(3) 0.21290(18) 1.12144(16) 0.0440(8) Uani 1 1 d . . . . .
H110 H 0.5757 0.1857 1.0968 0.053 Uiso 1 1 calc R . . . .
C111 C 0.4423(6) 0.2349(3) 1.0786(3) 0.109(2) Uani 1 1 d . . . . .
H11A H 0.3795 0.2546 1.1000 0.163 Uiso 1 1 calc GR . . . .
H11B H 0.4175 0.1983 1.0480 0.163 Uiso 1 1 calc GR . . . .
H11C H 0.4792 0.2661 1.0601 0.163 Uiso 1 1 calc GR . . . .
C112 C 0.4689(7) 0.1719(4) 1.1583(3) 0.135(4) Uani 1 1 d . . . . .
H11D H 0.5238 0.1604 1.1855 0.202 Uiso 1 1 calc GR . . . .
H11E H 0.4382 0.1332 1.1325 0.202 Uiso 1 1 calc GR . . . .
H11F H 0.4106 0.1954 1.1809 0.202 Uiso 1 1 calc GR . . . .
C113 C 0.8886(3) 0.10144(15) 1.02958(14) 0.0354(7) Uani 1 1 d . . . . .
C114 C 0.9851(3) 0.12453(17) 1.01048(14) 0.0395(8) Uani 1 1 d . . . . .
C115 C 1.0258(4) 0.0910(2) 0.95805(16) 0.0576(11) Uani 1 1 d . . . . .
H115 H 1.0906 0.1061 0.9435 0.069 Uiso 1 1 calc R . . . .
C116 C 0.9761(5) 0.0377(2) 0.92714(19) 0.0698(15) Uani 1 1 d . . . . .
H116 H 1.0048 0.0166 0.8906 0.084 Uiso 1 1 calc R . . . .
C117 C 0.8844(5) 0.0132(2) 0.9477(2) 0.0705(16) Uani 1 1 d . . . . .
H117 H 0.8531 -0.0257 0.9260 0.085 Uiso 1 1 calc R . . . .
C118 C 0.8350(4) 0.04452(18) 1.00041(19) 0.0527(10) Uani 1 1 d . . . . .
C119 C 0.7354(4) 0.0171(2) 1.0243(2) 0.0651(13) Uani 1 1 d . . . . .
H119 H 0.7524 0.0144 1.0661 0.078 Uiso 1 1 calc R . . . .
C120 C 0.7040(5) -0.0505(2) 0.9886(3) 0.094(2) Uani 1 1 d . . . . .
H12A H 0.6801 -0.0481 0.9485 0.141 Uiso 1 1 calc GR . . . .
H12B H 0.6447 -0.0683 1.0080 0.141 Uiso 1 1 calc GR . . . .
H12C H 0.7675 -0.0780 0.9867 0.141 Uiso 1 1 calc GR . . . .
C121 C 0.6328(4) 0.0552(2) 1.0232(3) 0.0709(13) Uani 1 1 d . . . . .
H12D H 0.6471 0.0993 1.0441 0.106 Uiso 1 1 calc GR . . . .
H12E H 0.5746 0.0365 1.0427 0.106 Uiso 1 1 calc GR . . . .
H12F H 0.6101 0.0543 0.9822 0.106 Uiso 1 1 calc GR . . . .
C122 C 1.0417(3) 0.18495(18) 1.04594(17) 0.0451(8) Uani 1 1 d . . . . .
H122 H 0.9842 0.2175 1.0569 0.054 Uiso 1 1 calc R . . . .
C123 C 1.0948(4) 0.1745(2) 1.10355(19) 0.0578(11) Uani 1 1 d . . . . .
H12G H 1.0400 0.1578 1.1266 0.087 Uiso 1 1 calc GR . . . .
H12H H 1.1246 0.2151 1.1265 0.087 Uiso 1 1 calc GR . . . .
H12I H 1.1538 0.1441 1.0945 0.087 Uiso 1 1 calc GR . . . .
C124 C 1.1273(4) 0.2134(3) 1.0120(2) 0.0703(14) Uani 1 1 d . . . . .
H12J H 1.1869 0.1835 1.0023 0.105 Uiso 1 1 calc GR . . . .
H12K H 1.1561 0.2535 1.0365 0.105 Uiso 1 1 calc GR . . . .
H12L H 1.0939 0.2216 0.9756 0.105 Uiso 1 1 calc GR . . . .
S1 S 0.67669(7) 0.49814(4) 0.75910(3) 0.03153(18) Uani 1 1 d . . . . .
F1 F 0.86302(17) 0.55819(10) 0.75662(9) 0.0472(5) Uani 1 1 d . . . . .
F2 F 0.74199(18) 0.61504(9) 0.80712(11) 0.0516(5) Uani 1 1 d . . . . .
F3 F 0.82321(18) 0.54336(11) 0.84249(9) 0.0492(5) Uani 1 1 d . . . . .
O3 O 0.6421(2) 0.52049(12) 0.70780(11) 0.0449(6) Uani 1 1 d . . . . .
O4 O 0.7363(2) 0.43992(11) 0.74803(10) 0.0422(6) Uani 1 1 d . . . . .
O5 O 0.5969(2) 0.50176(12) 0.80403(10) 0.0424(6) Uani 1 1 d . . . . .
C125 C 0.7814(3) 0.55622(15) 0.79303(14) 0.0351(7) Uani 1 1 d . . . . .
S2 S 0.05848(13) -0.03167(6) 0.73971(5) 0.0366(3) Uani 0.8 1 d . . P B 1
F4 F 0.1261(8) 0.0842(2) 0.7833(4) 0.182(4) Uani 0.8 1 d . . P B 1
F5 F 0.2165(5) 0.0120(3) 0.8130(2) 0.133(2) Uani 0.8 1 d . . P B 1
F6 F 0.2391(5) 0.0265(5) 0.7269(4) 0.175(4) Uani 0.8 1 d . . P B 1
O6 O 0.0097(3) -0.00698(18) 0.69321(15) 0.0625(10) Uani 0.8 1 d . . P B 1
O7 O 0.1072(3) -0.09220(19) 0.72241(16) 0.0606(10) Uani 0.8 1 d . . P B 1
O8 O -0.0070(5) -0.0292(3) 0.7905(2) 0.0781(16) Uani 0.8 1 d . . P B 1
C126 C 0.1648(8) 0.0249(4) 0.7666(3) 0.093(3) Uani 0.8 1 d . . P B 1
S2A S 0.1222(6) -0.0381(3) 0.7382(2) 0.0467(12) Uani 0.2 1 d D . P C 2
F4A F 0.149(2) 0.0728(10) 0.8137(7) 0.137(10) Uani 0.2 1 d D U P C 2
F5A F 0.0511(19) 0.0746(9) 0.7353(10) 0.166(9) Uani 0.2 1 d D U P C 2
F6A F 0.2265(19) 0.0634(10) 0.7308(11) 0.134(11) Uani 0.2 1 d D U P C 2
O6A O 0.2440(19) -0.0476(9) 0.7654(8) 0.092(6) Uani 0.2 1 d . U P C 2
O7A O 0.1164(11) -0.0478(6) 0.6764(5) 0.050(3) Uani 0.2 1 d . U P C 2
O8A O 0.036(3) -0.0524(16) 0.7747(13) 0.121(10) Uani 0.2 1 d . U P C 2
C1A C 0.1379(18) 0.0492(14) 0.7559(9) 0.093(3) Uani 0.2 1 d D . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
O1 P1 C1 78.30(12) . . ?
O1 P1 C2 40.70(10) . . ?
N1 P1 O1 110.43(12) . . ?
N1 P1 N4 108.98(13) . . ?
N1 P1 C1 120.06(13) . . ?
N1 P1 C2 122.74(12) . . ?
N4 P1 O1 117.37(12) . . ?
N4 P1 C1 118.62(14) . . ?
N4 P1 C2 127.96(12) . . ?
C1 P1 C2 37.60(12) . . ?
C2 O1 P1 88.61(16) . . ?
C9 N1 P1 140.8(2) . . ?
C9 N2 C10 108.4(2) . . ?
C9 N2 C24 125.3(2) . . ?
C10 N2 C24 125.6(2) . . ?
C9 N3 C11 110.1(2) . . ?
C9 N3 C12 126.4(2) . . ?
C11 N3 C12 123.1(2) . . ?
C36 N4 P1 146.5(2) . . ?
C36 N5 C38 109.5(2) . . ?
C36 N5 C39 127.3(2) . . ?
C38 N5 C39 123.1(2) . . ?
C36 N6 C37 109.3(2) . . ?
C36 N6 C51 125.7(2) . . ?
C37 N6 C51 124.8(2) . . ?
C2 C1 P1 87.9(2) . . ?
O1 C2 P1 50.69(12) . . ?
O1 C2 C3 118.1(3) . . ?
C1 C2 P1 54.53(16) . . ?
C1 C2 O1 105.2(2) . . ?
C1 C2 C3 136.6(3) . . ?
C3 C2 P1 168.3(2) . . ?
C4 C3 C2 118.7(3) . . ?
C8 C3 C2 122.3(3) . . ?
C8 C3 C4 118.9(3) . . ?
C5 C4 C3 119.8(3) . . ?
C6 C5 C4 120.7(3) . . ?
C5 C6 C7 119.9(3) . . ?
C6 C7 C8 119.9(3) . . ?
C7 C8 C3 120.8(3) . . ?
N1 C9 N2 129.6(3) . . ?
N1 C9 N3 123.6(3) . . ?
N3 C9 N2 106.3(2) . . ?
C11 C10 N2 108.5(3) . . ?
C10 C11 N3 106.8(3) . . ?
C13 C12 N3 117.9(3) . . ?
C17 C12 N3 118.9(3) . . ?
C17 C12 C13 123.1(3) . . ?
C12 C13 C21 122.6(3) . . ?
C14 C13 C12 116.6(3) . . ?
C14 C13 C21 120.8(3) . . ?
C15 C14 C13 121.3(3) . . ?
C14 C15 C16 120.9(3) . . ?
C15 C16 C17 120.9(3) . . ?
C12 C17 C18 122.0(3) . . ?
C16 C17 C12 117.2(3) . . ?
C16 C17 C18 120.8(3) . . ?
C17 C18 C19 112.8(3) . . ?
C20 C18 C17 111.7(3) . . ?
C20 C18 C19 109.3(3) . . ?
C13 C21 C23 113.1(3) . . ?
C22 C21 C13 111.0(3) . . ?
C22 C21 C23 109.8(3) . . ?
C25 C24 N2 116.5(3) . . ?
C29 C24 N2 118.8(3) . . ?
C29 C24 C25 124.7(3) . . ?
C24 C25 C33 122.5(3) . . ?
C26 C25 C24 116.6(3) . . ?
C26 C25 C33 120.9(3) . . ?
C25 C26 C27 121.6(3) . . ?
C26 C27 C28 120.3(3) . . ?
C27 C28 C29 120.9(3) . . ?
C24 C29 C28 115.7(3) . . ?
C24 C29 C30 121.3(3) . . ?
C28 C29 C30 122.9(3) . . ?
C29 C30 C31 109.4(3) . . ?
C29 C30 C32 112.2(3) . . ?
C31 C30 C32 110.5(3) . . ?
C34 C33 C25 109.2(3) . . ?
C35 C33 C25 112.1(3) . . ?
C35 C33 C34 111.9(3) . . ?
N4 C36 N5 123.8(2) . . ?
N4 C36 N6 130.5(3) . . ?
N5 C36 N6 105.6(2) . . ?
C38 C37 N6 108.1(3) . . ?
C37 C38 N5 107.5(3) . . ?
C40 C39 N5 118.2(3) . . ?
C40 C39 C44 123.2(3) . . ?
C44 C39 N5 118.5(3) . . ?
C39 C40 C48 122.7(3) . . ?
C41 C40 C39 117.0(3) . . ?
C41 C40 C48 120.3(3) . . ?
C42 C41 C40 121.2(3) . . ?
C41 C42 C43 120.7(3) . . ?
C42 C43 C44 120.7(3) . . ?
C39 C44 C45 121.8(3) . . ?
C43 C44 C39 117.2(3) . . ?
C43 C44 C45 121.1(3) . . ?
C0AA C45 C1AA 111.5(16) . . ?
C0AA C45 C44 114.3(9) . . ?
C44 C45 C1AA 109.4(9) . . ?
C44 C45 C46 109.7(3) . . ?
C44 C45 C47 112.9(3) . . ?
C46 C45 C47 109.5(4) . . ?
C40 C48 C49 112.7(3) . . ?
C40 C48 C50 110.0(3) . . ?
C50 C48 C49 110.5(3) . . ?
C52 C51 N6 117.7(3) . . ?
C56 C51 N6 118.2(3) . . ?
C56 C51 C52 124.1(3) . . ?
C51 C52 C60 122.0(3) . . ?
C53 C52 C51 116.3(3) . . ?
C53 C52 C60 121.8(3) . . ?
C54 C53 C52 121.0(4) . . ?
C55 C54 C53 120.8(4) . . ?
C54 C55 C56 121.3(4) . . ?
C51 C56 C55 116.3(3) . . ?
C51 C56 C57 122.5(3) . . ?
C55 C56 C57 121.1(3) . . ?
C56 C57 C58 110.9(3) . . ?
C59 C57 C56 112.8(3) . . ?
C59 C57 C58 110.6(3) . . ?
C61 C60 C52 112.3(3) . . ?
C62 C60 C52 111.8(3) . . ?
C62 C60 C61 110.5(3) . . ?
O2 P2 C63 79.35(19) . . ?
O2 P2 C64 41.82(17) . . ?
N7 P2 O2 112.87(14) . . ?
N7 P2 N10 106.65(14) . . ?
N7 P2 C63 118.48(16) . . ?
N7 P2 C64 124.55(14) . . ?
N10 P2 O2 112.94(14) . . ?
N10 P2 C63 123.81(15) . . ?
N10 P2 C64 128.06(14) . . ?
C63 P2 C64 37.5(2) . . ?
C64 O2 P2 87.6(3) . . ?
C71 N7 P2 140.7(2) . . ?
C71 N8 C73 109.5(2) . . ?
C71 N8 C74 124.2(2) . . ?
C73 N8 C74 126.3(2) . . ?
C71 N9 C72 109.1(2) . . ?
C71 N9 C86 125.0(2) . . ?
C72 N9 C86 125.7(3) . . ?
C98 N10 P2 141.8(2) . . ?
C98 N11 C100 109.5(2) . . ?
C98 N11 C101 125.4(2) . . ?
C100 N11 C101 124.9(3) . . ?
C98 N12 C99 109.5(3) . . ?
C98 N12 C113 125.6(2) . . ?
C99 N12 C113 124.8(3) . . ?
C64 C63 P2 86.8(3) . . ?
O2 C64 P2 50.57(17) . . ?
O2 C64 C65 117.9(5) . . ?
C63 C64 P2 55.7(2) . . ?
C63 C64 O2 106.2(3) . . ?
C63 C64 C65 135.9(5) . . ?
C65 C64 P2 168.5(4) . . ?
C66 C65 C64 120.2(5) . . ?
C66 C65 C70 119.9(5) . . ?
C70 C65 C64 119.9(6) . . ?
C65 C66 C67 119.5(7) . . ?
C68 C67 C66 118.4(8) . . ?
C67 C68 C69 122.7(6) . . ?
C68 C69 C70 119.3(7) . . ?
C69 C70 C65 120.1(7) . . ?
N7 C71 N8 123.7(3) . . ?
N7 C71 N9 129.6(3) . . ?
N8 C71 N9 106.2(2) . . ?
C73 C72 N9 107.6(3) . . ?
C72 C73 N8 107.5(3) . . ?
C75 C74 N8 117.8(3) . . ?
C79 C74 N8 118.7(3) . . ?
C79 C74 C75 123.5(3) . . ?
C74 C75 C83 122.9(3) . . ?
C76 C75 C74 116.6(3) . . ?
C76 C75 C83 120.5(3) . . ?
C77 C76 C75 121.2(3) . . ?
C76 C77 C78 120.5(3) . . ?
C77 C78 C79 121.1(3) . . ?
C74 C79 C80 122.5(3) . . ?
C78 C79 C74 116.9(3) . . ?
C78 C79 C80 120.6(3) . . ?
C79 C80 C81 110.9(3) . . ?
C79 C80 C82 111.4(3) . . ?
C82 C80 C81 108.9(3) . . ?
C75 C83 C84 111.2(3) . . ?
C75 C83 C85 111.4(3) . . ?
C85 C83 C84 111.0(3) . . ?
C87 C86 N9 118.4(3) . . ?
C91 C86 N9 118.2(3) . . ?
C91 C86 C87 123.4(3) . . ?
C86 C87 C88 117.2(3) . . ?
C86 C87 C95 122.5(3) . . ?
C88 C87 C95 120.3(3) . . ?
C89 C88 C87 121.0(3) . . ?
C88 C89 C90 119.7(3) . . ?
C91 C90 C89 121.5(3) . . ?
C86 C91 C92 122.6(3) . . ?
C90 C91 C86 117.1(3) . . ?
C90 C91 C92 120.2(3) . . ?
C93 C92 C91 108.7(4) . . ?
C94 C92 C91 113.7(3) . . ?
C94 C92 C93 108.4(6) . . ?
C87 C95 C96 113.2(3) . . ?
C87 C95 C97 110.1(3) . . ?
C96 C95 C97 108.3(4) . . ?
N10 C98 N11 123.1(3) . . ?
N10 C98 N12 130.9(3) . . ?
N11 C98 N12 105.9(2) . . ?
C100 C99 N12 107.4(3) . . ?
C99 C100 N11 107.7(3) . . ?
C102 C101 N11 118.0(3) . . ?
C106 C101 N11 118.2(3) . . ?
C106 C101 C102 123.8(3) . . ?
C101 C102 C110 121.5(3) . . ?
C103 C102 C101 116.5(3) . . ?
C103 C102 C110 122.0(3) . . ?
C104 C103 C102 121.1(3) . . ?
C105 C104 C103 120.4(3) . . ?
C104 C105 C106 121.2(3) . . ?
C101 C106 C107 119.8(3) . . ?
C105 C106 C101 116.9(3) . . ?
C105 C106 C107 123.2(3) . . ?
C108 C107 C106 112.4(3) . . ?
C108 C107 C109 116.6(4) . . ?
C109 C107 C106 111.7(3) . . ?
C102 C110 C111 112.2(4) . . ?
C112 C110 C102 111.1(3) . . ?
C112 C110 C111 113.7(5) . . ?
C114 C113 N12 118.1(3) . . ?
C114 C113 C118 123.7(3) . . ?
C118 C113 N12 118.2(3) . . ?
C113 C114 C122 120.8(3) . . ?
C115 C114 C113 117.3(4) . . ?
C115 C114 C122 121.9(4) . . ?
C116 C115 C114 121.7(5) . . ?
C115 C116 C117 120.8(4) . . ?
C116 C117 C118 121.9(4) . . ?
C113 C118 C117 114.5(4) . . ?
C113 C118 C119 123.2(4) . . ?
C117 C118 C119 122.3(4) . . ?
C118 C119 C120 112.2(5) . . ?
C121 C119 C118 114.8(4) . . ?
C121 C119 C120 104.8(4) . . ?
C114 C122 C123 112.1(3) . . ?
C124 C122 C114 114.2(4) . . ?
C124 C122 C123 108.5(4) . . ?
O3 S1 O4 115.64(15) . . ?
O3 S1 O5 115.48(16) . . ?
O3 S1 C125 103.23(15) . . ?
O4 S1 O5 114.07(15) . . ?
O4 S1 C125 102.01(15) . . ?
O5 S1 C125 103.88(15) . . ?
F1 C125 S1 111.3(2) . . ?
F1 C125 F2 106.9(3) . . ?
F2 C125 S1 111.7(2) . . ?
F3 C125 S1 111.9(2) . . ?
F3 C125 F1 107.9(3) . . ?
F3 C125 F2 106.8(3) . . ?
O6 S2 O7 115.6(2) . . ?
O6 S2 O8 115.6(3) . . ?
O6 S2 C126 102.5(3) . . ?
O7 S2 O8 111.0(3) . . ?
O7 S2 C126 107.5(4) . . ?
O8 S2 C126 103.1(4) . . ?
F4 C126 S2 111.6(7) . . ?
F5 C126 S2 111.6(5) . . ?
F5 C126 F4 106.8(8) . . ?
F6 C126 S2 112.4(7) . . ?
F6 C126 F4 107.6(8) . . ?
F6 C126 F5 106.4(8) . . ?
O6A S2A C1A 92.6(10) . . ?
O7A S2A O6A 114.1(10) . . ?
O7A S2A O8A 125.4(15) . . ?
O7A S2A C1A 98.7(9) . . ?
O8A S2A O6A 112.8(13) . . ?
O8A S2A C1A 105.6(16) . . ?
F4A C1A S2A 112.4(17) . . ?
F5A C1A S2A 109.4(17) . . ?
F5A C1A F4A 109(2) . . ?
F6A C1A S2A 107.1(18) . . ?
F6A C1A F4A 108.2(19) . . ?
F6A C1A F5A 111.0(19) . . ?
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 1.676(2) . ?
P1 N1 1.556(2) . ?
P1 N4 1.557(2) . ?
P1 C1 1.765(3) . ?
P1 C2 2.166(3) . ?
O1 C2 1.413(3) . ?
N1 C9 1.316(4) . ?
N2 C9 1.366(4) . ?
N2 C10 1.402(4) . ?
N2 C24 1.437(4) . ?
N3 C9 1.357(4) . ?
N3 C11 1.394(4) . ?
N3 C12 1.443(4) . ?
N4 C36 1.308(4) . ?
N5 C36 1.366(4) . ?
N5 C38 1.402(4) . ?
N5 C39 1.442(4) . ?
N6 C36 1.368(4) . ?
N6 C37 1.397(4) . ?
N6 C51 1.435(4) . ?
C0AA C45 1.49(2) . ?
C1 C2 1.322(4) . ?
C1AA C45 1.54(2) . ?
C2 C3 1.459(4) . ?
C3 C4 1.389(4) . ?
C3 C8 1.384(4) . ?
C4 C5 1.385(5) . ?
C5 C6 1.371(5) . ?
C6 C7 1.376(5) . ?
C7 C8 1.384(5) . ?
C10 C11 1.331(5) . ?
C12 C13 1.399(4) . ?
C12 C17 1.398(4) . ?
C13 C14 1.393(4) . ?
C13 C21 1.515(5) . ?
C14 C15 1.370(5) . ?
C15 C16 1.371(5) . ?
C16 C17 1.386(5) . ?
C17 C18 1.527(5) . ?
C18 C19 1.530(5) . ?
C18 C20 1.488(6) . ?
C21 C22 1.511(6) . ?
C21 C23 1.531(5) . ?
C24 C25 1.405(4) . ?
C24 C29 1.383(4) . ?
C25 C26 1.371(5) . ?
C25 C33 1.533(5) . ?
C26 C27 1.375(6) . ?
C27 C28 1.393(5) . ?
C28 C29 1.407(4) . ?
C29 C30 1.502(4) . ?
C30 C31 1.532(5) . ?
C30 C32 1.538(5) . ?
C33 C34 1.527(5) . ?
C33 C35 1.506(5) . ?
C37 C38 1.323(4) . ?
C39 C40 1.396(4) . ?
C39 C44 1.397(4) . ?
C40 C41 1.395(5) . ?
C40 C48 1.514(5) . ?
C41 C42 1.370(6) . ?
C42 C43 1.383(6) . ?
C43 C44 1.394(5) . ?
C44 C45 1.513(5) . ?
C45 C46 1.518(6) . ?
C45 C47 1.538(6) . ?
C48 C49 1.531(5) . ?
C48 C50 1.518(5) . ?
C51 C52 1.402(4) . ?
C51 C56 1.388(4) . ?
C52 C53 1.393(5) . ?
C52 C60 1.523(5) . ?
C53 C54 1.379(6) . ?
C54 C55 1.369(6) . ?
C55 C56 1.398(5) . ?
C56 C57 1.515(5) . ?
C57 C58 1.526(5) . ?
C57 C59 1.511(5) . ?
C60 C61 1.520(5) . ?
C60 C62 1.515(5) . ?
P2 O2 1.663(3) . ?
P2 N7 1.537(3) . ?
P2 N10 1.564(3) . ?
P2 C63 1.779(4) . ?
P2 C64 2.151(4) . ?
O2 C64 1.436(5) . ?
N7 C71 1.313(4) . ?
N8 C71 1.355(4) . ?
N8 C73 1.389(4) . ?
N8 C74 1.441(4) . ?
N9 C71 1.360(4) . ?
N9 C72 1.393(4) . ?
N9 C86 1.443(4) . ?
N10 C98 1.313(4) . ?
N11 C98 1.353(4) . ?
N11 C100 1.391(4) . ?
N11 C101 1.440(4) . ?
N12 C98 1.358(4) . ?
N12 C99 1.391(4) . ?
N12 C113 1.434(4) . ?
C63 C64 1.312(7) . ?
C64 C65 1.457(6) . ?
C65 C66 1.393(9) . ?
C65 C70 1.403(8) . ?
C66 C67 1.425(8) . ?
C67 C68 1.366(11) . ?
C68 C69 1.379(11) . ?
C69 C70 1.381(8) . ?
C72 C73 1.333(5) . ?
C74 C75 1.397(4) . ?
C74 C79 1.394(5) . ?
C75 C76 1.396(4) . ?
C75 C83 1.517(5) . ?
C76 C77 1.373(5) . ?
C77 C78 1.377(5) . ?
C78 C79 1.393(5) . ?
C79 C80 1.513(5) . ?
C80 C81 1.534(6) . ?
C80 C82 1.519(5) . ?
C83 C84 1.527(5) . ?
C83 C85 1.524(5) . ?
C86 C87 1.390(5) . ?
C86 C91 1.385(5) . ?
C87 C88 1.393(5) . ?
C87 C95 1.520(5) . ?
C88 C89 1.377(5) . ?
C89 C90 1.384(5) . ?
C90 C91 1.381(4) . ?
C91 C92 1.523(5) . ?
C92 C93 1.522(8) . ?
C92 C94 1.481(6) . ?
C95 C96 1.522(7) . ?
C95 C97 1.535(6) . ?
C99 C100 1.325(5) . ?
C101 C102 1.404(4) . ?
C101 C106 1.387(4) . ?
C102 C103 1.386(5) . ?
C102 C110 1.511(5) . ?
C103 C104 1.382(5) . ?
C104 C105 1.378(5) . ?
C105 C106 1.387(5) . ?
C106 C107 1.530(5) . ?
C107 C108 1.455(6) . ?
C107 C109 1.514(5) . ?
C110 C111 1.522(7) . ?
C110 C112 1.502(6) . ?
C113 C114 1.396(5) . ?
C113 C118 1.411(5) . ?
C114 C115 1.385(5) . ?
C114 C122 1.528(6) . ?
C115 C116 1.345(7) . ?
C116 C117 1.374(8) . ?
C117 C118 1.419(7) . ?
C118 C119 1.516(7) . ?
C119 C120 1.551(7) . ?
C119 C121 1.514(6) . ?
C122 C123 1.531(5) . ?
C122 C124 1.525(6) . ?
S1 O3 1.432(2) . ?
S1 O4 1.439(3) . ?
S1 O5 1.439(2) . ?
S1 C125 1.820(3) . ?
F1 C125 1.332(4) . ?
F2 C125 1.339(4) . ?
F3 C125 1.328(4) . ?
S2 O6 1.422(3) . ?
S2 O7 1.424(4) . ?
S2 O8 1.436(5) . ?
S2 C126 1.777(8) . ?
F4 C126 1.348(11) . ?
F5 C126 1.317(7) . ?
F6 C126 1.316(12) . ?
S2A O6A 1.64(2) . ?
S2A O7A 1.404(13) . ?
S2A O8A 1.44(3) . ?
S2A C1A 1.84(3) . ?
F4A C1A 1.332(18) . ?
F5A C1A 1.327(18) . ?
F6A C1A 1.308(18) . ?
