#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:38:13 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284180 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131581.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_7131581
loop_
_publ_author_name
'Hussain, Zahid'
'Luo, Yong-An'
'Wu, Yile'
'Qu, Zheng-Wang'
'Grimme, Stefan'
'Stephan, Douglas W.'
_publ_section_title
;
 Reactivity of frustrated Lewis pairs with BOC protected
 diazocarboxylates: FLP capture of diazene.
;
_journal_issue                   41
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6191
_journal_page_last               6194
_journal_paper_doi               10.1039/d3cc01571h
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C44 H31 B F15 N2 O2 P, 0.25(C2 H3 N)'
_chemical_formula_sum            'C44.5 H31.75 B F15 N2.25 O2 P'
_chemical_formula_weight         956.75
_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   mixed
_audit_creation_date             2022-12-19
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-30 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                99.604(2)
_cell_angle_beta                 106.074(2)
_cell_angle_gamma                93.126(2)
_cell_formula_units_Z            4
_cell_length_a                   13.2472(4)
_cell_length_b                   18.1497(6)
_cell_length_c                   18.8421(6)
_cell_measurement_reflns_used    7653
_cell_measurement_temperature    302.00
_cell_measurement_theta_max      67.72
_cell_measurement_theta_min      2.49
_cell_volume                     4267.8(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      302.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.1133
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55658
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.305
_diffrn_reflns_theta_min         3.163
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1942
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1211
_refine_ls_number_reflns         16076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.1101
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2720
_refine_ls_wR_factor_ref         0.3298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7922
_reflns_number_total             16076
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01571h2.cif
_cod_data_source_block           4_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7131578--7131581.cif.'
_cod_original_formula_sum        'C44.50 H31.75 B F15 N2.25 O2 P'
_cod_database_code               7131581
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C28(0.5) N2(0.5)
3.a Riding coordinates:
 N00P(H00P), N00X(H00X)
3.b Aromatic/amide H refined with riding coordinates:
 C01T(H01T), C01Z(H01Z), C026(H026), C24(H24), C02D(H02G), C02J(H02J),
 C02K(H02K), C02N(H02N), C02P(H02P), C02Q(H02Q), C02V(H02V), C02X(H02X), C1(H1),
  C5(H5), C13(H13), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C19(H19), C21(H21), C25(H25)
3.c Idealised Me refined as rotating group:
 C02C(H02D,H02E,H02F), C02H(H02A,H02B,H02C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C),
 C16(H16A,H16B,H16C), C2(H2A,H2B,H2C), C17(H17A,H17B,H17C), C12(H12A,H12B,H12C),
  C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C29(H29A,H29B,H29C)
;
_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
P001 P 0.59777(10) 0.71794(7) 0.80909(7) 0.0612(3) Uani 1 1 d . . . . .
P002 P 0.08710(10) 0.24763(8) 0.68668(8) 0.0654(3) Uani 1 1 d . . . . .
F003 F 1.0536(2) 0.6771(2) 0.72054(18) 0.0808(9) Uani 1 1 d . . . . .
F004 F 0.7257(2) 0.54146(19) 0.69646(19) 0.0834(9) Uani 1 1 d . . . . .
F005 F 0.3116(3) 0.2052(2) 0.82039(18) 0.0850(9) Uani 1 1 d . . . . .
F006 F 0.1965(2) 0.0656(2) 0.5645(2) 0.0845(9) Uani 1 1 d . . . . .
F007 F 0.8326(3) 0.6867(2) 0.94211(19) 0.0871(9) Uani 1 1 d . . . . .
F008 F 0.5496(3) 0.1738(2) 0.6145(2) 0.0886(10) Uani 1 1 d . . . . .
F009 F 0.4399(3) 0.32488(19) 0.7786(2) 0.0849(9) Uani 1 1 d . . . . .
F00A F 0.5405(3) 0.07898(19) 0.7231(2) 0.0881(9) Uani 1 1 d . . . . .
F00B F 1.0849(3) 0.5906(2) 0.8389(2) 0.0888(9) Uani 1 1 d . . . . .
F00C F 0.3343(3) -0.01330(19) 0.6505(2) 0.0923(10) Uani 1 1 d . . . . .
F00D F 0.9358(3) 0.8187(2) 0.8891(2) 0.0964(11) Uani 1 1 d . . . . .
O00E O 0.8778(3) 0.7744(2) 0.7333(2) 0.0722(9) Uani 1 1 d . . . . .
F00F F 1.0353(3) 0.6213(3) 0.5799(2) 0.0978(11) Uani 1 1 d . . . . .
F00G F 0.9047(3) 0.4823(2) 0.7777(2) 0.0975(11) Uani 1 1 d . . . . .
O00H O 0.3871(3) 0.2887(2) 0.6227(2) 0.0737(9) Uani 1 1 d . . . . .
F00I F 0.7128(3) 0.4838(2) 0.5551(2) 0.1057(12) Uani 1 1 d . . . . .
F00J F 0.7793(3) 0.2699(3) 0.8946(2) 0.1100(13) Uani 1 1 d . . . . .
F00K F 0.2031(3) -0.0035(2) 0.4308(2) 0.1030(12) Uani 1 1 d . . . . .
F00L F 0.6308(3) 0.3687(2) 0.8706(2) 0.1032(12) Uani 1 1 d . . . . .
F00M F 0.8661(3) 0.5220(3) 0.4943(2) 0.1069(12) Uani 1 1 d . . . . .
O00N O 0.6990(3) 0.7613(2) 0.6934(2) 0.0793(10) Uani 1 1 d . . . . .
O00O O 0.2106(3) 0.2949(2) 0.5788(2) 0.0786(10) Uani 1 1 d . . . . .
N00P N 0.6915(3) 0.6712(2) 0.7878(2) 0.0632(10) Uani 1 1 d . . . . .
H00P H 0.664480 0.640612 0.745664 0.076 Uiso 1 1 d R U . . .
N00Q N 0.2806(3) 0.2225(2) 0.6671(2) 0.0626(10) Uani 1 1 d . . . . .
F00R F 0.2674(4) -0.0970(2) 0.7322(3) 0.1188(15) Uani 1 1 d . . . . .
F00S F 0.7304(3) 0.1243(2) 0.8190(3) 0.1132(14) Uani 1 1 d . . . . .
F00T F 0.2504(4) 0.1198(3) 0.9045(2) 0.1209(15) Uani 1 1 d . . . . .
N00U N 0.7917(3) 0.7030(2) 0.7877(2) 0.0618(9) Uani 1 1 d . . . . .
F00V F 0.5502(3) 0.1075(3) 0.4800(2) 0.1106(13) Uani 1 1 d . . . . .
F00W F 0.3789(4) 0.0164(3) 0.3856(2) 0.1152(14) Uani 1 1 d . . . . .
N00X N 0.1734(3) 0.1973(2) 0.6592(2) 0.0652(10) Uani 1 1 d . . . . .
H00X H 0.172816 0.155913 0.675714 0.078 Uiso 1 1 d R U . . .
F00Y F 1.2713(3) 0.6562(3) 0.9291(3) 0.1250(16) Uani 1 1 d . . . . .
F00Z F 0.8137(4) 0.5949(3) 1.0347(2) 0.1240(16) Uani 1 1 d . . . . .
F010 F 1.1217(4) 0.8824(3) 0.9735(3) 0.1284(17) Uani 1 1 d . . . . .
F011 F 1.2937(3) 0.8026(3) 0.9960(3) 0.139(2) Uani 1 1 d . . . . .
F012 F 0.8481(5) 0.4466(3) 1.0024(3) 0.142(2) Uani 1 1 d . . . . .
F013 F 0.2231(4) -0.0337(3) 0.8602(3) 0.1370(19) Uani 1 1 d . . . . .
F014 F 0.8948(5) 0.3948(2) 0.8732(3) 0.1397(19) Uani 1 1 d . . . . .
C015 C 0.8909(4) 0.6131(3) 0.7187(3) 0.0649(12) Uani 1 1 d . . . . .
C016 C 0.7818(4) 0.7485(3) 0.7340(3) 0.0640(12) Uani 1 1 d . . . . .
C017 C 0.3742(4) 0.1225(3) 0.6000(3) 0.0655(12) Uani 1 1 d . . . . .
C018 C 0.2865(4) 0.2708(3) 0.6185(3) 0.0643(12) Uani 1 1 d . . . . .
C019 C 0.5699(4) 0.6828(3) 0.8879(3) 0.0664(12) Uani 1 1 d . . . . .
C01A C 0.1404(4) 0.3442(3) 0.7195(3) 0.0719(13) Uani 1 1 d . . . . .
C01B C 0.4792(4) 0.6929(3) 0.7312(3) 0.0658(12) Uani 1 1 d . . . . .
C01C C 0.6394(4) 0.8166(3) 0.8369(3) 0.0697(13) Uani 1 1 d . . . . .
C01D C 0.4793(4) 0.2000(3) 0.7431(3) 0.0679(12) Uani 1 1 d . . . . .
C01E C 0.8661(4) 0.5900(3) 0.8533(3) 0.0686(13) Uani 1 1 d . . . . .
C01F C 0.9658(4) 0.6298(3) 0.6826(3) 0.0691(13) Uani 1 1 d . . . . .
C01G C 0.8067(4) 0.5632(3) 0.6703(3) 0.0696(13) Uani 1 1 d . . . . .
C01H C 0.5093(4) 0.2723(3) 0.7837(3) 0.0727(14) Uani 1 1 d . . . . .
C01I C 0.5518(4) 0.6050(3) 0.8845(3) 0.0716(13) Uani 1 1 d . . . . .
C01J C 0.4602(4) 0.1300(3) 0.5714(3) 0.0742(14) Uani 1 1 d . . . . .
C01K C 0.8441(5) 0.6129(3) 0.9207(3) 0.0768(15) Uani 1 1 d . . . . .
C01L C 0.9986(4) 0.7004(3) 0.8565(3) 0.0681(13) Uani 1 1 d . . . . .
C01M C 0.9596(4) 0.6016(3) 0.6092(3) 0.0733(13) Uani 1 1 d . . . . .
C01N C 0.0558(4) 0.2115(3) 0.7628(3) 0.0710(13) Uani 1 1 d . . . . .
C01O C 0.3212(4) 0.1023(3) 0.7288(3) 0.0713(13) Uani 1 1 d . . . . .
C01P C 0.8815(5) 0.5146(3) 0.8400(4) 0.0797(15) Uani 1 1 d . . . . .
C01Q C 0.5592(4) 0.1523(3) 0.7583(3) 0.0733(14) Uani 1 1 d . . . . .
C01R C 0.0254(4) 0.1343(4) 0.7545(3) 0.0790(15) Uani 1 1 d . . . . .
C01S C -0.0331(4) 0.2281(3) 0.6083(3) 0.0746(14) Uani 1 1 d . . . . .
C01T C 0.2233(5) 0.3586(3) 0.7860(4) 0.0799(15) Uani 1 1 d . . . . .
H01T H 0.246299 0.319149 0.809902 0.096 Uiso 1 1 calc R U . . .
C01U C 0.2895(4) 0.0777(3) 0.5473(3) 0.0707(13) Uani 1 1 d . . . . .
C01V C 0.8730(5) 0.5517(4) 0.5648(3) 0.0796(15) Uani 1 1 d . . . . .
C01W C 0.1057(5) 0.4045(4) 0.6814(4) 0.0850(16) Uani 1 1 d . . . . .
C01X C 1.0158(5) 0.7740(4) 0.8939(3) 0.0778(15) Uani 1 1 d . . . . .
C01Y C 1.0896(5) 0.6643(4) 0.8722(3) 0.0798(16) Uani 1 1 d . . . . .
C01Z C 0.5636(5) 0.7337(4) 0.9504(3) 0.0753(14) Uani 1 1 d . . . . .
H01Z H 0.574615 0.785106 0.951955 0.090 Uiso 1 1 calc R U . . .
C020 C 0.3109(4) 0.0239(3) 0.7113(4) 0.0799(16) Uani 1 1 d . . . . .
C021 C 0.7968(5) 0.5334(3) 0.5968(4) 0.0814(15) Uani 1 1 d . . . . .
C022 C 0.6825(4) 0.2467(4) 0.8455(3) 0.0822(16) Uani 1 1 d . . . . .
C023 C 0.8904(5) 0.8375(3) 0.6945(4) 0.0786(15) Uani 1 1 d . . . . .
C024 C 0.3005(4) 0.1301(4) 0.7959(3) 0.0754(14) Uani 1 1 d . . . . .
C025 C 0.6082(5) 0.2957(3) 0.8336(3) 0.0791(15) Uani 1 1 d . . . . .
C026 C 0.4887(5) 0.6583(3) 0.6615(3) 0.0786(15) Uani 1 1 d . . . . .
H026 H 0.555683 0.651240 0.656647 0.094 Uiso 1 1 calc R U . . .
C027 C 0.3786(4) 0.7060(3) 0.7389(3) 0.0776(15) Uani 1 1 d . . . . .
C028 C 0.6001(5) 0.8726(3) 0.7964(4) 0.0811(15) Uani 1 1 d . . . . .
C24 C 0.7225(5) 0.8367(3) 0.9046(3) 0.0781(15) Uani 1 1 d . . . . .
H24 H 0.749541 0.799458 0.930599 0.094 Uiso 1 1 calc R U . . .
C02A C 0.4628(5) 0.0958(4) 0.5019(4) 0.0845(16) Uani 1 1 d . . . . .
C02B C 0.6578(5) 0.1741(4) 0.8067(4) 0.0842(16) Uani 1 1 d . . . . .
C02C C 0.0219(5) 0.0764(3) 0.6862(4) 0.0863(17) Uani 1 1 d . . . . .
H02D H -0.015939 0.093372 0.641643 0.129 Uiso 1 1 calc R U . . .
H02E H -0.013138 0.029679 0.688830 0.129 Uiso 1 1 calc R U . . .
H02F H 0.092652 0.069368 0.684713 0.129 Uiso 1 1 calc R U . . .
C02D C -0.0227(5) 0.1995(4) 0.5365(4) 0.0867(17) Uani 1 1 d . . . . .
H02G H 0.044170 0.195437 0.530306 0.104 Uiso 1 1 calc R U . . .
C02E C 0.2892(5) 0.0412(4) 0.4774(4) 0.0823(15) Uani 1 1 d . . . . .
C02F C 1.1132(6) 0.8087(4) 0.9409(4) 0.096(2) Uani 1 1 d . . . . .
C02G C 0.3763(6) 0.0512(4) 0.4540(4) 0.0855(16) Uani 1 1 d . . . . .
C02H C 0.5545(5) 0.5455(3) 0.8197(4) 0.0859(17) Uani 1 1 d . . . . .
H02A H 0.520332 0.560724 0.773285 0.129 Uiso 1 1 calc R U . . .
H02B H 0.518270 0.499191 0.822344 0.129 Uiso 1 1 calc R U . . .
H02C H 0.626522 0.538404 0.822040 0.129 Uiso 1 1 calc R U . . .
C02I C 0.4190(5) 0.3539(3) 0.5929(4) 0.0801(15) Uani 1 1 d . . . . .
C02J C 0.5409(5) 0.7078(4) 1.0103(3) 0.0875(17) Uani 1 1 d . . . . .
H02J H 0.538050 0.741787 1.052299 0.105 Uiso 1 1 calc R U . . .
C02K C 0.0527(5) 0.2620(4) 0.8281(4) 0.0856(17) Uani 1 1 d . . . . .
H02K H 0.069587 0.313279 0.832580 0.103 Uiso 1 1 calc R U . . .
C02L C 0.2785(5) -0.0213(4) 0.7541(4) 0.0893(18) Uani 1 1 d . . . . .
C02M C 0.8370(6) 0.5665(4) 0.9703(3) 0.092(2) Uani 1 1 d . . . . .
C02N C 0.2908(5) 0.6810(5) 0.6751(4) 0.100(2) Uani 1 1 d . . . . .
H02N H 0.223308 0.688408 0.678541 0.121 Uiso 1 1 calc R U . . .
C02P C 0.5284(5) 0.5824(4) 0.9458(4) 0.0882(18) Uani 1 1 d . . . . .
H02P H 0.516200 0.531326 0.945224 0.106 Uiso 1 1 calc R U . . .
C02Q C 0.2722(5) 0.4309(4) 0.8171(4) 0.0930(19) Uani 1 1 d . . . . .
H02Q H 0.327598 0.439933 0.861478 0.112 Uiso 1 1 calc R U . . .
C02R C 0.2678(5) 0.0860(5) 0.8402(4) 0.093(2) Uani 1 1 d . . . . .
B02T B 0.3644(4) 0.1627(3) 0.6831(3) 0.0625(13) Uani 1 1 d . . . . .
C02V C 0.4012(6) 0.6343(4) 0.5995(4) 0.098(2) Uani 1 1 d . . . . .
H02V H 0.408639 0.611023 0.553648 0.117 Uiso 1 1 calc R U . . .
C02W C -0.1337(5) 0.2384(5) 0.6162(4) 0.0934(19) Uani 1 1 d . . . . .
C02X C 0.5229(6) 0.6333(5) 1.0073(4) 0.098(2) Uani 1 1 d . . . . .
H02X H 0.506708 0.616198 1.047058 0.117 Uiso 1 1 calc R U . . .
C1 C 0.0247(6) 0.2348(5) 0.8851(4) 0.101(2) Uani 1 1 d . . . . .
H1 H 0.026274 0.267726 0.928947 0.121 Uiso 1 1 calc R U . . .
B2 B 0.8864(4) 0.6528(3) 0.8034(3) 0.0642(13) Uani 1 1 d . . . . .
C3 C 0.3598(5) 0.7472(5) 0.8070(4) 0.100(2) Uani 1 1 d . . . . .
H3A H 0.367060 0.715392 0.843628 0.149 Uiso 1 1 calc R U . . .
H3B H 0.289662 0.762342 0.794825 0.149 Uiso 1 1 calc R U . . .
H3C H 0.410265 0.790904 0.827132 0.149 Uiso 1 1 calc R U . . .
C4 C 0.8354(6) 0.9025(4) 0.7220(5) 0.097(2) Uani 1 1 d . . . . .
H4A H 0.861276 0.915933 0.775789 0.145 Uiso 1 1 calc R U . . .
H4B H 0.760647 0.888098 0.707185 0.145 Uiso 1 1 calc R U . . .
H4C H 0.849427 0.944837 0.700295 0.145 Uiso 1 1 calc R U . . .
C16 C 0.3756(7) 0.4234(4) 0.6239(5) 0.104(2) Uani 1 1 d . . . . .
H16A H 0.403700 0.466295 0.609088 0.157 Uiso 1 1 calc R U . . .
H16B H 0.395462 0.430549 0.677759 0.157 Uiso 1 1 calc R U . . .
H16C H 0.299930 0.417432 0.604397 0.157 Uiso 1 1 calc R U . . .
C2 C 0.0183(7) 0.3962(4) 0.6088(4) 0.107(2) Uani 1 1 d . . . . .
H2A H 0.033926 0.360333 0.570733 0.161 Uiso 1 1 calc R U . . .
H2B H 0.012497 0.443875 0.593141 0.161 Uiso 1 1 calc R U . . .
H2C H -0.047234 0.379062 0.616187 0.161 Uiso 1 1 calc R U . . .
C17 C 0.3817(7) 0.3351(5) 0.5073(4) 0.111(2) Uani 1 1 d . . . . .
H17A H 0.305945 0.331176 0.490240 0.167 Uiso 1 1 calc R U . . .
H17B H 0.405323 0.288089 0.490169 0.167 Uiso 1 1 calc R U . . .
H17C H 0.410358 0.374036 0.487451 0.167 Uiso 1 1 calc R U . . .
C5 C 0.6447(7) 0.9470(4) 0.8283(5) 0.101(2) Uani 1 1 d . . . . .
H5 H 0.618746 0.985359 0.803580 0.122 Uiso 1 1 calc R U . . .
C13 C -0.0018(6) 0.1105(5) 0.8148(4) 0.099(2) Uani 1 1 d . . . . .
H13 H -0.017998 0.059463 0.812209 0.119 Uiso 1 1 calc R U . . .
C7 C 0.7641(6) 0.9104(4) 0.9330(4) 0.102(2) Uani 1 1 d . . . . .
H7 H 0.818215 0.922965 0.977931 0.123 Uiso 1 1 calc R U . . .
C8 C -0.2199(5) 0.2135(6) 0.5531(5) 0.114(3) Uani 1 1 d . . . . .
H8 H -0.287479 0.216734 0.558181 0.137 Uiso 1 1 calc R U . . .
C9 C 0.7246(7) 0.9650(4) 0.8941(5) 0.109(2) Uani 1 1 d . . . . .
H9 H 0.752532 1.014842 0.912758 0.131 Uiso 1 1 calc R U . . .
C10 C -0.2098(5) 0.1847(5) 0.4841(5) 0.109(2) Uani 1 1 d . . . . .
H10 H -0.269603 0.170073 0.443108 0.131 Uiso 1 1 calc R U . . .
C11 C -0.1113(6) 0.1774(5) 0.4755(4) 0.105(2) Uani 1 1 d . . . . .
H11 H -0.104050 0.157588 0.428516 0.125 Uiso 1 1 calc R U . . .
C12 C 1.0108(5) 0.8563(4) 0.7214(5) 0.106(2) Uani 1 1 d . . . . .
H12A H 1.030427 0.895283 0.697514 0.159 Uiso 1 1 calc R U . . .
H12B H 1.043836 0.812284 0.708569 0.159 Uiso 1 1 calc R U . . .
H12C H 1.033411 0.873194 0.774976 0.159 Uiso 1 1 calc R U . . .
C14 C 0.1579(6) 0.4753(4) 0.7157(5) 0.104(2) Uani 1 1 d . . . . .
H14 H 0.137346 0.515671 0.692474 0.125 Uiso 1 1 calc R U . . .
C15 C -0.1531(7) 0.2750(7) 0.6883(5) 0.135(3) Uani 1 1 d . . . . .
H15A H -0.156093 0.237945 0.718811 0.203 Uiso 1 1 calc R U . . .
H15B H -0.218940 0.296587 0.677080 0.203 Uiso 1 1 calc R U . . .
H15C H -0.096766 0.313683 0.715061 0.203 Uiso 1 1 calc R U . . .
C18 C 0.5188(5) 0.8594(4) 0.7203(4) 0.0931(18) Uani 1 1 d . . . . .
H18A H 0.539087 0.821635 0.686292 0.140 Uiso 1 1 calc R U . . .
H18B H 0.514170 0.905304 0.701204 0.140 Uiso 1 1 calc R U . . .
H18C H 0.451262 0.842758 0.724997 0.140 Uiso 1 1 calc R U . . .
C19 C 0.3032(6) 0.6460(5) 0.6078(4) 0.105(2) Uani 1 1 d . . . . .
H19 H 0.243642 0.629755 0.566948 0.126 Uiso 1 1 calc R U . . .
C23 C 0.2562(5) 0.0094(4) 0.8182(5) 0.098(2) Uani 1 1 d . . . . .
C20 C 0.8521(8) 0.8102(5) 0.6115(4) 0.113(3) Uani 1 1 d . . . . .
H20A H 0.776489 0.800451 0.595967 0.169 Uiso 1 1 calc R U . . .
H20B H 0.882336 0.764812 0.598652 0.169 Uiso 1 1 calc R U . . .
H20C H 0.872877 0.847841 0.586577 0.169 Uiso 1 1 calc R U . . .
C21 C 0.2377(6) 0.4891(4) 0.7815(6) 0.111(3) Uani 1 1 d . . . . .
H21 H 0.268927 0.537994 0.802357 0.133 Uiso 1 1 calc R U . . .
C25 C -0.0052(6) 0.1605(5) 0.8777(4) 0.110(3) Uani 1 1 d . . . . .
H25 H -0.027894 0.143201 0.915048 0.132 Uiso 1 1 calc R U . . .
C22 C 0.5386(6) 0.3592(5) 0.6204(6) 0.123(3) Uani 1 1 d . . . . .
H22A H 0.568191 0.398115 0.600990 0.184 Uiso 1 1 calc R U . . .
H22B H 0.561804 0.312077 0.603281 0.184 Uiso 1 1 calc R U . . .
H22C H 0.561634 0.370805 0.674410 0.184 Uiso 1 1 calc R U . . .
C27 C 1.1874(5) 0.6968(5) 0.9180(4) 0.094(2) Uani 1 1 d . . . . .
C26 C 1.1991(5) 0.7691(5) 0.9518(4) 0.098(2) Uani 1 1 d . . . . .
C30 C 0.8758(6) 0.4670(4) 0.8893(5) 0.098(2) Uani 1 1 d . . . . .
C6 C 0.8535(6) 0.4924(4) 0.9539(4) 0.098(2) Uani 1 1 d . . . . .
C29 C 0.4876(7) 0.9249(5) 1.0713(8) 0.076(3) Uani 0.5 1 d . . P . .
H29A H 0.420363 0.904573 1.073610 0.113 Uiso 0.5 1 calc R U P . .
H29B H 0.508647 0.972591 1.105070 0.113 Uiso 0.5 1 calc R U P . .
H29C H 0.539316 0.891013 1.085733 0.113 Uiso 0.5 1 calc R U P . .
C28 C 0.4799(16) 0.9340(9) 1.0026(18) 0.129(8) Uani 0.5 1 d . . P . .
N2 N 0.4726(10) 0.9308(6) 0.9436(7) 0.082(3) Uani 0.5 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N00P P001 C019 106.9(2) . . ?
N00P P001 C01B 108.2(2) . . ?
N00P P001 C01C 111.2(2) . . ?
C01B P001 C019 106.2(2) . . ?
C01C P001 C019 109.2(3) . . ?
C01C P001 C01B 114.8(3) . . ?
N00X P002 C01A 110.7(2) . . ?
N00X P002 C01N 108.6(3) . . ?
N00X P002 C01S 105.7(3) . . ?
C01A P002 C01N 108.9(3) . . ?
C01A P002 C01S 116.7(3) . . ?
C01N P002 C01S 105.9(2) . . ?
C016 O00E C023 120.1(4) . . ?
C018 O00H C02I 121.3(4) . . ?
P001 N00P H00P 108.6 . . ?
N00U N00P P001 126.0(3) . . ?
N00U N00P H00P 107.9 . . ?
N00X N00Q B02T 116.6(4) . . ?
C018 N00Q N00X 111.1(4) . . ?
C018 N00Q B02T 120.5(4) . . ?
N00P N00U B2 117.4(4) . . ?
C016 N00U N00P 111.2(4) . . ?
C016 N00U B2 120.3(4) . . ?
P002 N00X H00X 108.5 . . ?
N00Q N00X P002 126.4(3) . . ?
N00Q N00X H00X 107.8 . . ?
C01F C015 C01G 111.3(5) . . ?
C01F C015 B2 127.8(4) . . ?
C01G C015 B2 120.5(4) . . ?
O00E C016 N00U 109.4(4) . . ?
O00N C016 O00E 125.4(4) . . ?
O00N C016 N00U 125.2(4) . . ?
C01J C017 B02T 127.9(5) . . ?
C01U C017 C01J 111.1(5) . . ?
C01U C017 B02T 120.9(4) . . ?
O00H C018 N00Q 109.9(4) . . ?
O00O C018 O00H 125.0(4) . . ?
O00O C018 N00Q 125.1(4) . . ?
C01I C019 P001 120.2(4) . . ?
C01Z C019 P001 119.5(4) . . ?
C01Z C019 C01I 120.3(5) . . ?
C01T C01A P002 115.3(5) . . ?
C01T C01A C01W 119.8(6) . . ?
C01W C01A P002 124.8(5) . . ?
C026 C01B P001 118.2(4) . . ?
C026 C01B C027 119.7(5) . . ?
C027 C01B P001 122.1(4) . . ?
C028 C01C P001 126.1(5) . . ?
C028 C01C C24 119.5(5) . . ?
C24 C01C P001 114.3(4) . . ?
C01H C01D C01Q 113.1(5) . . ?
C01H C01D B02T 129.5(5) . . ?
C01Q C01D B02T 117.3(5) . . ?
C01K C01E C01P 113.3(5) . . ?
C01K C01E B2 119.8(5) . . ?
C01P C01E B2 126.4(5) . . ?
F003 C01F C015 120.0(5) . . ?
F003 C01F C01M 114.4(5) . . ?
C01M C01F C015 125.6(5) . . ?
F004 C01G C015 119.0(5) . . ?
F004 C01G C021 115.5(5) . . ?
C021 C01G C015 125.5(5) . . ?
F009 C01H C01D 121.0(5) . . ?
F009 C01H C025 115.4(5) . . ?
C01D C01H C025 123.5(6) . . ?
C019 C01I C02H 124.9(5) . . ?
C02P C01I C019 117.0(6) . . ?
C02P C01I C02H 118.1(5) . . ?
F008 C01J C017 119.5(5) . . ?
F008 C01J C02A 115.5(5) . . ?
C02A C01J C017 125.0(5) . . ?
F007 C01K C01E 119.0(5) . . ?
F007 C01K C02M 116.6(6) . . ?
C02M C01K C01E 124.4(6) . . ?
C01X C01L C01Y 112.0(5) . . ?
C01X C01L B2 128.2(5) . . ?
C01Y C01L B2 119.6(5) . . ?
F00F C01M C01F 120.9(5) . . ?
F00F C01M C01V 119.7(5) . . ?
C01F C01M C01V 119.4(5) . . ?
C01R C01N P002 120.1(4) . . ?
C01R C01N C02K 119.9(5) . . ?
C02K C01N P002 119.8(4) . . ?
C020 C01O B02T 127.7(5) . . ?
C024 C01O C020 113.2(5) . . ?
C024 C01O B02T 118.9(5) . . ?
F00G C01P C01E 121.8(5) . . ?
F00G C01P C30 114.7(6) . . ?
C30 C01P C01E 123.4(6) . . ?
F00A C01Q C01D 119.7(5) . . ?
F00A C01Q C02B 115.8(5) . . ?
C02B C01Q C01D 124.6(5) . . ?
C01N C01R C02C 124.2(5) . . ?
C13 C01R C01N 117.0(6) . . ?
C13 C01R C02C 118.8(6) . . ?
C02D C01S P002 117.1(4) . . ?
C02W C01S P002 123.4(5) . . ?
C02W C01S C02D 119.4(5) . . ?
C01A C01T H01T 119.4 . . ?
C02Q C01T C01A 121.1(6) . . ?
C02Q C01T H01T 119.4 . . ?
F006 C01U C017 119.6(5) . . ?
C02E C01U F006 114.6(5) . . ?
C02E C01U C017 125.8(5) . . ?
F00M C01V C01M 120.8(5) . . ?
F00M C01V C021 121.3(5) . . ?
C021 C01V C01M 117.9(5) . . ?
C01A C01W C2 125.1(6) . . ?
C14 C01W C01A 116.0(7) . . ?
C14 C01W C2 119.0(6) . . ?
F00D C01X C01L 121.6(5) . . ?
F00D C01X C02F 114.1(6) . . ?
C01L C01X C02F 124.2(7) . . ?
F00B C01Y C01L 118.8(5) . . ?
F00B C01Y C27 115.7(6) . . ?
C27 C01Y C01L 125.5(7) . . ?
C019 C01Z H01Z 119.9 . . ?
C02J C01Z C019 120.1(6) . . ?
C02J C01Z H01Z 119.9 . . ?
F00C C020 C01O 121.6(5) . . ?
F00C C020 C02L 114.8(6) . . ?
C02L C020 C01O 123.6(7) . . ?
F00I C021 C01G 120.8(5) . . ?
F00I C021 C01V 118.9(6) . . ?
C01V C021 C01G 120.4(5) . . ?
F00J C022 C025 120.1(6) . . ?
F00J C022 C02B 120.9(6) . . ?
C025 C022 C02B 119.0(5) . . ?
O00E C023 C4 109.8(5) . . ?
O00E C023 C12 100.9(5) . . ?
O00E C023 C20 109.5(5) . . ?
C4 C023 C12 111.2(6) . . ?
C20 C023 C4 113.6(6) . . ?
C20 C023 C12 111.1(6) . . ?
F005 C024 C01O 118.9(5) . . ?
F005 C024 C02R 116.6(6) . . ?
C02R C024 C01O 124.5(6) . . ?
F00L C025 C01H 119.2(6) . . ?
C022 C025 F00L 120.4(5) . . ?
C022 C025 C01H 120.3(6) . . ?
C01B C026 H026 119.1 . . ?
C02V C026 C01B 121.9(6) . . ?
C02V C026 H026 119.1 . . ?
C01B C027 C02N 117.4(6) . . ?
C01B C027 C3 124.5(6) . . ?
C02N C027 C3 118.1(6) . . ?
C01C C028 C18 125.8(6) . . ?
C5 C028 C01C 116.8(6) . . ?
C5 C028 C18 117.3(6) . . ?
C01C C24 H24 119.4 . . ?
C7 C24 C01C 121.3(6) . . ?
C7 C24 H24 119.4 . . ?
F00V C02A C01J 119.9(6) . . ?
F00V C02A C02G 120.2(6) . . ?
C01J C02A C02G 119.9(6) . . ?
F00S C02B C01Q 121.0(6) . . ?
F00S C02B C022 119.6(5) . . ?
C01Q C02B C022 119.4(6) . . ?
C01R C02C H02D 109.5 . . ?
C01R C02C H02E 109.5 . . ?
C01R C02C H02F 109.5 . . ?
H02D C02C H02E 109.5 . . ?
H02D C02C H02F 109.5 . . ?
H02E C02C H02F 109.5 . . ?
C01S C02D H02G 119.8 . . ?
C11 C02D C01S 120.4(6) . . ?
C11 C02D H02G 119.8 . . ?
F00K C02E C01U 121.2(6) . . ?
F00K C02E C02G 119.6(6) . . ?
C02G C02E C01U 119.2(6) . . ?
F010 C02F C01X 119.3(8) . . ?
F010 C02F C26 121.1(6) . . ?
C26 C02F C01X 119.6(7) . . ?
F00W C02G C02A 120.3(6) . . ?
F00W C02G C02E 120.9(6) . . ?
C02E C02G C02A 118.9(6) . . ?
C01I C02H H02A 109.5 . . ?
C01I C02H H02B 109.5 . . ?
C01I C02H H02C 109.5 . . ?
H02A C02H H02B 109.5 . . ?
H02A C02H H02C 109.5 . . ?
H02B C02H H02C 109.5 . . ?
O00H C02I C16 110.3(5) . . ?
O00H C02I C17 108.9(5) . . ?
O00H C02I C22 102.4(5) . . ?
C16 C02I C17 112.2(6) . . ?
C16 C02I C22 112.7(6) . . ?
C22 C02I C17 109.9(6) . . ?
C01Z C02J H02J 120.1 . . ?
C02X C02J C01Z 119.9(6) . . ?
C02X C02J H02J 120.1 . . ?
C01N C02K H02K 120.0 . . ?
C1 C02K C01N 119.9(7) . . ?
C1 C02K H02K 120.0 . . ?
F00R C02L C020 120.1(7) . . ?
F00R C02L C23 119.5(6) . . ?
C23 C02L C020 120.4(6) . . ?
F00Z C02M C01K 119.4(7) . . ?
F00Z C02M C6 121.1(6) . . ?
C6 C02M C01K 119.5(6) . . ?
C027 C02N H02N 119.4 . . ?
C19 C02N C027 121.3(6) . . ?
C19 C02N H02N 119.4 . . ?
C01I C02P H02P 119.0 . . ?
C02X C02P C01I 122.0(6) . . ?
C02X C02P H02P 119.0 . . ?
C01T C02Q H02Q 120.4 . . ?
C21 C02Q C01T 119.1(7) . . ?
C21 C02Q H02Q 120.4 . . ?
F00T C02R C024 119.0(7) . . ?
F00T C02R C23 122.1(6) . . ?
C23 C02R C024 118.9(7) . . ?
N00Q B02T C017 106.2(4) . . ?
N00Q B02T C01D 113.2(4) . . ?
N00Q B02T C01O 108.3(4) . . ?
C017 B02T C01O 113.4(4) . . ?
C01D B02T C017 113.1(4) . . ?
C01D B02T C01O 102.6(4) . . ?
C026 C02V H02V 121.0 . . ?
C19 C02V C026 118.0(7) . . ?
C19 C02V H02V 121.0 . . ?
C01S C02W C15 123.8(6) . . ?
C8 C02W C01S 117.4(7) . . ?
C8 C02W C15 118.8(6) . . ?
C02J C02X C02P 120.6(6) . . ?
C02J C02X H02X 119.7 . . ?
C02P C02X H02X 119.7 . . ?
C02K C1 H1 119.7 . . ?
C25 C1 C02K 120.7(7) . . ?
C25 C1 H1 119.7 . . ?
N00U B2 C015 104.5(4) . . ?
N00U B2 C01E 111.1(4) . . ?
N00U B2 C01L 113.3(4) . . ?
C01E B2 C015 112.1(4) . . ?
C01L B2 C015 113.5(4) . . ?
C01L B2 C01E 102.7(4) . . ?
C027 C3 H3A 109.5 . . ?
C027 C3 H3B 109.5 . . ?
C027 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C023 C4 H4A 109.5 . . ?
C023 C4 H4B 109.5 . . ?
C023 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C02I C16 H16A 109.5 . . ?
C02I C16 H16B 109.5 . . ?
C02I C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C01W C2 H2A 109.5 . . ?
C01W C2 H2B 109.5 . . ?
C01W C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C02I C17 H17A 109.5 . . ?
C02I C17 H17B 109.5 . . ?
C02I C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C028 C5 H5 118.8 . . ?
C9 C5 C028 122.5(7) . . ?
C9 C5 H5 118.8 . . ?
C01R C13 H13 118.9 . . ?
C25 C13 C01R 122.2(7) . . ?
C25 C13 H13 118.9 . . ?
C24 C7 H7 120.4 . . ?
C9 C7 C24 119.1(7) . . ?
C9 C7 H7 120.4 . . ?
C02W C8 H8 118.5 . . ?
C10 C8 C02W 123.0(7) . . ?
C10 C8 H8 118.5 . . ?
C5 C9 C7 120.8(6) . . ?
C5 C9 H9 119.6 . . ?
C7 C9 H9 119.6 . . ?
C8 C10 H10 120.1 . . ?
C8 C10 C11 119.8(6) . . ?
C11 C10 H10 120.1 . . ?
C02D C11 H11 120.0 . . ?
C10 C11 C02D 119.9(7) . . ?
C10 C11 H11 120.0 . . ?
C023 C12 H12A 109.5 . . ?
C023 C12 H12B 109.5 . . ?
C023 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C01W C14 H14 118.1 . . ?
C21 C14 C01W 123.8(7) . . ?
C21 C14 H14 118.1 . . ?
C02W C15 H15A 109.5 . . ?
C02W C15 H15B 109.5 . . ?
C02W C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C028 C18 H18A 109.5 . . ?
C028 C18 H18B 109.5 . . ?
C028 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C02N C19 H19 119.1 . . ?
C02V C19 C02N 121.7(6) . . ?
C02V C19 H19 119.1 . . ?
F013 C23 C02L 121.3(7) . . ?
F013 C23 C02R 119.4(8) . . ?
C02L C23 C02R 119.3(6) . . ?
C023 C20 H20A 109.5 . . ?
C023 C20 H20B 109.5 . . ?
C023 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C02Q C21 H21 119.9 . . ?
C14 C21 C02Q 120.1(7) . . ?
C14 C21 H21 119.9 . . ?
C1 C25 C13 120.1(6) . . ?
C1 C25 H25 120.0 . . ?
C13 C25 H25 120.0 . . ?
C02I C22 H22A 109.5 . . ?
C02I C22 H22B 109.5 . . ?
C02I C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F00Y C27 C01Y 120.5(8) . . ?
C26 C27 F00Y 120.0(7) . . ?
C26 C27 C01Y 119.5(7) . . ?
F011 C26 C02F 120.0(8) . . ?
C27 C26 F011 120.9(8) . . ?
C27 C26 C02F 119.1(6) . . ?
F014 C30 C01P 119.8(7) . . ?
C6 C30 F014 119.6(6) . . ?
C6 C30 C01P 120.6(7) . . ?
F012 C6 C02M 120.1(7) . . ?
C30 C6 F012 121.1(7) . . ?
C30 C6 C02M 118.8(6) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
N2 C28 C29 169.8(18) . . ?
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
P001 N00P 1.643(4) . ?
P001 C019 1.828(5) . ?
P001 C01B 1.803(5) . ?
P001 C01C 1.791(5) . ?
P002 N00X 1.641(5) . ?
P002 C01A 1.792(6) . ?
P002 C01N 1.809(5) . ?
P002 C01S 1.818(6) . ?
F003 C01F 1.353(6) . ?
F004 C01G 1.365(6) . ?
F005 C024 1.352(7) . ?
F006 C01U 1.374(6) . ?
F007 C01K 1.363(7) . ?
F008 C01J 1.358(6) . ?
F009 C01H 1.357(7) . ?
F00A C01Q 1.361(7) . ?
F00B C01Y 1.370(8) . ?
F00C C020 1.352(8) . ?
F00D C01X 1.361(8) . ?
O00E C016 1.335(6) . ?
O00E C023 1.483(6) . ?
F00F C01M 1.330(6) . ?
F00G C01P 1.344(8) . ?
O00H C018 1.332(6) . ?
O00H C02I 1.480(6) . ?
F00I C021 1.356(6) . ?
F00J C022 1.354(6) . ?
F00K C02E 1.355(7) . ?
F00L C025 1.366(7) . ?
F00M C01V 1.324(7) . ?
O00N C016 1.210(6) . ?
O00O C018 1.226(6) . ?
N00P H00P 0.8602 . ?
N00P N00U 1.419(5) . ?
N00Q N00X 1.428(5) . ?
N00Q C018 1.383(7) . ?
N00Q B02T 1.599(7) . ?
F00R C02L 1.354(8) . ?
F00S C02B 1.355(8) . ?
F00T C02R 1.348(9) . ?
N00U C016 1.394(7) . ?
N00U B2 1.580(8) . ?
F00V C02A 1.351(7) . ?
F00W C02G 1.348(7) . ?
N00X H00X 0.8598 . ?
F00Y C27 1.354(9) . ?
F00Z C02M 1.360(8) . ?
F010 C02F 1.360(9) . ?
F011 C26 1.343(7) . ?
F012 C6 1.346(7) . ?
F013 C23 1.339(7) . ?
F014 C30 1.349(9) . ?
C015 C01F 1.396(7) . ?
C015 C01G 1.396(7) . ?
C015 B2 1.655(8) . ?
C017 C01J 1.398(8) . ?
C017 C01U 1.386(7) . ?
C017 B02T 1.656(8) . ?
C019 C01I 1.406(7) . ?
C019 C01Z 1.396(8) . ?
C01A C01T 1.394(8) . ?
C01A C01W 1.435(9) . ?
C01B C026 1.399(8) . ?
C01B C027 1.408(8) . ?
C01C C028 1.407(8) . ?
C01C C24 1.413(8) . ?
C01D C01H 1.381(8) . ?
C01D C01Q 1.402(8) . ?
C01D B02T 1.653(7) . ?
C01E C01K 1.383(8) . ?
C01E C01P 1.386(8) . ?
C01E B2 1.650(7) . ?
C01F C01M 1.370(8) . ?
C01G C021 1.366(9) . ?
C01H C025 1.381(8) . ?
C01I C02H 1.499(9) . ?
C01I C02P 1.394(8) . ?
C01J C02A 1.362(9) . ?
C01K C02M 1.375(9) . ?
C01L C01X 1.377(8) . ?
C01L C01Y 1.386(9) . ?
C01L B2 1.645(7) . ?
C01M C01V 1.392(8) . ?
C01N C01R 1.408(8) . ?
C01N C02K 1.417(9) . ?
C01O C020 1.397(8) . ?
C01O C024 1.385(9) . ?
C01O B02T 1.670(7) . ?
C01P C30 1.383(9) . ?
C01Q C02B 1.362(8) . ?
C01R C02C 1.506(9) . ?
C01R C13 1.408(9) . ?
C01S C02D 1.413(9) . ?
C01S C02W 1.400(8) . ?
C01T H01T 0.9300 . ?
C01T C02Q 1.388(9) . ?
C01U C02E 1.371(9) . ?
C01V C021 1.364(9) . ?
C01W C2 1.507(10) . ?
C01W C14 1.388(10) . ?
C01X C02F 1.392(8) . ?
C01Y C27 1.379(9) . ?
C01Z H01Z 0.9300 . ?
C01Z C02J 1.391(8) . ?
C020 C02L 1.371(9) . ?
C022 C025 1.360(9) . ?
C022 C02B 1.370(9) . ?
C023 C4 1.513(9) . ?
C023 C12 1.534(9) . ?
C023 C20 1.491(10) . ?
C024 C02R 1.382(8) . ?
C026 H026 0.9300 . ?
C026 C02V 1.387(8) . ?
C027 C02N 1.410(9) . ?
C027 C3 1.466(10) . ?
C028 C5 1.406(9) . ?
C028 C18 1.509(10) . ?
C24 H24 0.9300 . ?
C24 C7 1.377(8) . ?
C02A C02G 1.365(9) . ?
C02C H02D 0.9600 . ?
C02C H02E 0.9600 . ?
C02C H02F 0.9600 . ?
C02D H02G 0.9300 . ?
C02D C11 1.381(9) . ?
C02E C02G 1.357(9) . ?
C02F C26 1.366(12) . ?
C02H H02A 0.9600 . ?
C02H H02B 0.9600 . ?
C02H H02C 0.9600 . ?
C02I C16 1.510(10) . ?
C02I C17 1.524(10) . ?
C02I C22 1.517(10) . ?
C02J H02J 0.9300 . ?
C02J C02X 1.349(10) . ?
C02K H02K 0.9300 . ?
C02K C1 1.384(9) . ?
C02L C23 1.359(11) . ?
C02M C6 1.372(11) . ?
C02N H02N 0.9300 . ?
C02N C19 1.377(11) . ?
C02P H02P 0.9300 . ?
C02P C02X 1.378(10) . ?
C02Q H02Q 0.9300 . ?
C02Q C21 1.377(12) . ?
C02R C23 1.371(11) . ?
C02V H02V 0.9300 . ?
C02V C19 1.373(11) . ?
C02W C8 1.391(10) . ?
C02W C15 1.504(11) . ?
C02X H02X 0.9300 . ?
C1 H1 0.9300 . ?
C1 C25 1.358(12) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C9 1.366(11) . ?
C13 H13 0.9300 . ?
C13 C25 1.379(11) . ?
C7 H7 0.9300 . ?
C7 C9 1.370(12) . ?
C8 H8 0.9300 . ?
C8 C10 1.362(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.371(10) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C21 1.363(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C25 H25 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C27 C26 1.339(11) . ?
C30 C6 1.345(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C28 1.31(3) . ?
C28 N2 1.08(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 N00P N00U C016 -63.9(5) . . . . ?
P001 N00P N00U B2 152.0(4) . . . . ?
P001 C019 C01I C02H 0.8(8) . . . . ?
P001 C019 C01I C02P -178.4(5) . . . . ?
P001 C019 C01Z C02J 179.0(5) . . . . ?
P001 C01B C026 C02V 177.2(5) . . . . ?
P001 C01B C027 C02N -177.2(5) . . . . ?
P001 C01B C027 C3 6.4(8) . . . . ?
P001 C01C C028 C5 -179.5(5) . . . . ?
P001 C01C C028 C18 -2.8(9) . . . . ?
P001 C01C C24 C7 179.2(5) . . . . ?
P002 C01A C01T C02Q 179.5(5) . . . . ?
P002 C01A C01W C2 0.9(10) . . . . ?
P002 C01A C01W C14 -179.3(5) . . . . ?
P002 C01N C01R C02C 3.3(8) . . . . ?
P002 C01N C01R C13 -177.6(5) . . . . ?
P002 C01N C02K C1 177.4(5) . . . . ?
P002 C01S C02D C11 174.5(6) . . . . ?
P002 C01S C02W C8 -173.1(6) . . . . ?
P002 C01S C02W C15 7.3(12) . . . . ?
F003 C01F C01M F00F -0.6(8) . . . . ?
F003 C01F C01M C01V 179.4(5) . . . . ?
F004 C01G C021 F00I -2.0(9) . . . . ?
F004 C01G C021 C01V 179.6(6) . . . . ?
F005 C024 C02R F00T -0.8(9) . . . . ?
F005 C024 C02R C23 -179.5(6) . . . . ?
F006 C01U C02E F00K -0.8(8) . . . . ?
F006 C01U C02E C02G 178.0(6) . . . . ?
F007 C01K C02M F00Z 3.6(9) . . . . ?
F007 C01K C02M C6 -176.5(6) . . . . ?
F008 C01J C02A F00V -0.7(9) . . . . ?
F008 C01J C02A C02G -179.3(6) . . . . ?
F009 C01H C025 F00L -3.0(8) . . . . ?
F009 C01H C025 C022 177.2(5) . . . . ?
F00A C01Q C02B F00S -1.2(9) . . . . ?
F00A C01Q C02B C022 -178.8(5) . . . . ?
F00B C01Y C27 F00Y -1.2(8) . . . . ?
F00B C01Y C27 C26 179.0(5) . . . . ?
F00C C020 C02L F00R -3.0(9) . . . . ?
F00C C020 C02L C23 177.8(6) . . . . ?
F00D C01X C02F F010 -3.5(8) . . . . ?
F00D C01X C02F C26 178.5(6) . . . . ?
F00F C01M C01V F00M 1.8(10) . . . . ?
F00F C01M C01V C021 -179.5(6) . . . . ?
F00G C01P C30 F014 1.0(10) . . . . ?
F00G C01P C30 C6 179.8(7) . . . . ?
F00J C022 C025 F00L 0.4(9) . . . . ?
F00J C022 C025 C01H -179.8(5) . . . . ?
F00J C022 C02B F00S 1.6(10) . . . . ?
F00J C022 C02B C01Q 179.3(6) . . . . ?
F00K C02E C02G F00W -1.0(10) . . . . ?
F00K C02E C02G C02A -179.3(6) . . . . ?
F00M C01V C021 F00I 0.0(10) . . . . ?
F00M C01V C021 C01G 178.4(6) . . . . ?
N00P P001 C019 C01I -49.7(5) . . . . ?
N00P P001 C019 C01Z 132.3(4) . . . . ?
N00P P001 C01B C026 -17.1(5) . . . . ?
N00P P001 C01B C027 161.9(4) . . . . ?
N00P P001 C01C C028 111.4(5) . . . . ?
N00P P001 C01C C24 -65.9(5) . . . . ?
N00P N00U C016 O00E -177.1(4) . . . . ?
N00P N00U C016 O00N 1.6(7) . . . . ?
N00P N00U B2 C015 95.3(4) . . . . ?
N00P N00U B2 C01E -25.8(6) . . . . ?
N00P N00U B2 C01L -140.7(4) . . . . ?
F00R C02L C23 F013 -0.1(10) . . . . ?
F00R C02L C23 C02R 179.9(6) . . . . ?
F00T C02R C23 F013 2.3(10) . . . . ?
F00T C02R C23 C02L -177.7(6) . . . . ?
F00V C02A C02G F00W 2.3(10) . . . . ?
F00V C02A C02G C02E -179.4(6) . . . . ?
N00X P002 C01A C01T -68.0(5) . . . . ?
N00X P002 C01A C01W 110.2(5) . . . . ?
N00X P002 C01N C01R -51.2(5) . . . . ?
N00X P002 C01N C02K 134.4(5) . . . . ?
N00X P002 C01S C02D -21.0(5) . . . . ?
N00X P002 C01S C02W 157.5(6) . . . . ?
N00X N00Q C018 O00H -175.1(4) . . . . ?
N00X N00Q C018 O00O 6.5(7) . . . . ?
N00X N00Q B02T C017 93.5(5) . . . . ?
N00X N00Q B02T C01D -141.8(4) . . . . ?
N00X N00Q B02T C01O -28.7(6) . . . . ?
F00Y C27 C26 F011 1.0(10) . . . . ?
F00Y C27 C26 C02F -178.8(6) . . . . ?
F00Z C02M C6 F012 -0.9(11) . . . . ?
F00Z C02M C6 C30 179.7(7) . . . . ?
F010 C02F C26 F011 0.8(10) . . . . ?
F010 C02F C26 C27 -179.3(6) . . . . ?
F014 C30 C6 F012 -1.1(12) . . . . ?
F014 C30 C6 C02M 178.4(7) . . . . ?
C015 C01F C01M F00F 179.7(5) . . . . ?
C015 C01F C01M C01V -0.2(9) . . . . ?
C015 C01G C021 F00I 178.4(6) . . . . ?
C015 C01G C021 C01V 0.0(10) . . . . ?
C016 O00E C023 C4 52.3(7) . . . . ?
C016 O00E C023 C12 169.7(5) . . . . ?
C016 O00E C023 C20 -73.1(7) . . . . ?
C016 N00U B2 C015 -45.5(5) . . . . ?
C016 N00U B2 C01E -166.5(4) . . . . ?
C016 N00U B2 C01L 78.5(6) . . . . ?
C017 C01J C02A F00V 179.7(6) . . . . ?
C017 C01J C02A C02G 1.0(10) . . . . ?
C017 C01U C02E F00K 177.7(6) . . . . ?
C017 C01U C02E C02G -3.4(10) . . . . ?
C018 O00H C02I C16 51.5(7) . . . . ?
C018 O00H C02I C17 -72.0(7) . . . . ?
C018 O00H C02I C22 171.7(6) . . . . ?
C018 N00Q N00X P002 -71.7(5) . . . . ?
C018 N00Q B02T C017 -46.2(5) . . . . ?
C018 N00Q B02T C01D 78.6(6) . . . . ?
C018 N00Q B02T C01O -168.4(4) . . . . ?
C019 P001 N00P N00U -121.4(4) . . . . ?
C019 P001 C01B C026 -131.6(4) . . . . ?
C019 P001 C01B C027 47.5(5) . . . . ?
C019 P001 C01C C028 -130.9(5) . . . . ?
C019 P001 C01C C24 51.7(5) . . . . ?
C019 C01I C02P C02X 0.1(10) . . . . ?
C019 C01Z C02J C02X -1.3(10) . . . . ?
C01A P002 N00X N00Q 6.7(5) . . . . ?
C01A P002 C01N C01R -171.8(5) . . . . ?
C01A P002 C01N C02K 13.8(5) . . . . ?
C01A P002 C01S C02D 102.5(5) . . . . ?
C01A P002 C01S C02W -79.0(6) . . . . ?
C01A C01T C02Q C21 0.1(10) . . . . ?
C01A C01W C14 C21 0.0(11) . . . . ?
C01B P001 N00P N00U 124.6(4) . . . . ?
C01B P001 C019 C01I 65.7(5) . . . . ?
C01B P001 C019 C01Z -112.4(5) . . . . ?
C01B P001 C01C C028 -11.8(6) . . . . ?
C01B P001 C01C C24 170.9(4) . . . . ?
C01B C026 C02V C19 0.6(11) . . . . ?
C01B C027 C02N C19 -0.6(11) . . . . ?
C01C P001 N00P N00U -2.3(5) . . . . ?
C01C P001 C019 C01I -170.1(4) . . . . ?
C01C P001 C019 C01Z 11.9(5) . . . . ?
C01C P001 C01B C026 107.7(5) . . . . ?
C01C P001 C01B C027 -73.3(5) . . . . ?
C01C C028 C5 C9 2.0(11) . . . . ?
C01C C24 C7 C9 -0.7(11) . . . . ?
C01D C01H C025 F00L 179.3(5) . . . . ?
C01D C01H C025 C022 -0.5(9) . . . . ?
C01D C01Q C02B F00S 179.3(5) . . . . ?
C01D C01Q C02B C022 1.7(10) . . . . ?
C01E C01K C02M F00Z -179.3(6) . . . . ?
C01E C01K C02M C6 0.7(10) . . . . ?
C01E C01P C30 F014 -178.1(6) . . . . ?
C01E C01P C30 C6 0.6(11) . . . . ?
C01F C015 C01G F004 -179.4(5) . . . . ?
C01F C015 C01G C021 0.2(9) . . . . ?
C01F C015 B2 N00U 107.0(6) . . . . ?
C01F C015 B2 C01E -132.6(6) . . . . ?
C01F C015 B2 C01L -16.9(8) . . . . ?
C01F C01M C01V F00M -178.3(6) . . . . ?
C01F C01M C01V C021 0.5(9) . . . . ?
C01G C015 C01F F003 -179.8(5) . . . . ?
C01G C015 C01F C01M -0.1(8) . . . . ?
C01G C015 B2 N00U -64.1(6) . . . . ?
C01G C015 B2 C01E 56.3(7) . . . . ?
C01G C015 B2 C01L 172.0(5) . . . . ?
C01H C01D C01Q F00A 179.1(5) . . . . ?
C01H C01D C01Q C02B -1.5(8) . . . . ?
C01H C01D B02T N00Q 4.8(8) . . . . ?
C01H C01D B02T C017 125.7(6) . . . . ?
C01H C01D B02T C01O -111.7(6) . . . . ?
C01I C019 C01Z C02J 1.0(9) . . . . ?
C01I C02P C02X C02J -0.4(12) . . . . ?
C01J C017 C01U F006 -178.1(5) . . . . ?
C01J C017 C01U C02E 3.4(8) . . . . ?
C01J C017 B02T N00Q 110.6(6) . . . . ?
C01J C017 B02T C01D -14.2(8) . . . . ?
C01J C017 B02T C01O -130.5(6) . . . . ?
C01J C02A C02G F00W -179.0(6) . . . . ?
C01J C02A C02G C02E -0.7(10) . . . . ?
C01K C01E C01P F00G -179.3(5) . . . . ?
C01K C01E C01P C30 -0.3(9) . . . . ?
C01K C01E B2 N00U -53.7(6) . . . . ?
C01K C01E B2 C015 -170.2(5) . . . . ?
C01K C01E B2 C01L 67.7(6) . . . . ?
C01K C02M C6 F012 179.2(6) . . . . ?
C01K C02M C6 C30 -0.3(11) . . . . ?
C01L C01X C02F F010 178.3(5) . . . . ?
C01L C01X C02F C26 0.3(10) . . . . ?
C01L C01Y C27 F00Y -179.7(5) . . . . ?
C01L C01Y C27 C26 0.4(10) . . . . ?
C01M C01V C021 F00I -178.7(6) . . . . ?
C01M C01V C021 C01G -0.4(10) . . . . ?
C01N P002 N00X N00Q -112.8(4) . . . . ?
C01N P002 C01A C01T 51.4(5) . . . . ?
C01N P002 C01A C01W -130.4(5) . . . . ?
C01N P002 C01S C02D -136.1(5) . . . . ?
C01N P002 C01S C02W 42.3(7) . . . . ?
C01N C01R C13 C25 3.8(10) . . . . ?
C01N C02K C1 C25 -3.3(11) . . . . ?
C01O C020 C02L F00R 178.0(5) . . . . ?
C01O C020 C02L C23 -1.3(10) . . . . ?
C01O C024 C02R F00T 179.9(5) . . . . ?
C01O C024 C02R C23 1.2(10) . . . . ?
C01P C01E C01K F007 176.7(5) . . . . ?
C01P C01E C01K C02M -0.4(8) . . . . ?
C01P C01E B2 N00U 135.0(6) . . . . ?
C01P C01E B2 C015 18.5(7) . . . . ?
C01P C01E B2 C01L -103.6(6) . . . . ?
C01P C30 C6 F012 -179.8(7) . . . . ?
C01P C30 C6 C02M -0.3(12) . . . . ?
C01Q C01D C01H F009 -176.7(5) . . . . ?
C01Q C01D C01H C025 0.8(8) . . . . ?
C01Q C01D B02T N00Q -177.6(4) . . . . ?
C01Q C01D B02T C017 -56.7(6) . . . . ?
C01Q C01D B02T C01O 65.9(6) . . . . ?
C01R C01N C02K C1 3.0(9) . . . . ?
C01R C13 C25 C1 -4.2(13) . . . . ?
C01S P002 N00X N00Q 133.8(4) . . . . ?
C01S P002 C01A C01T 171.2(4) . . . . ?
C01S P002 C01A C01W -10.6(6) . . . . ?
C01S P002 C01N C01R 61.9(5) . . . . ?
C01S P002 C01N C02K -112.5(5) . . . . ?
C01S C02D C11 C10 1.3(12) . . . . ?
C01S C02W C8 C10 -4.4(14) . . . . ?
C01T C01A C01W C2 179.1(6) . . . . ?
C01T C01A C01W C14 -1.2(9) . . . . ?
C01T C02Q C21 C14 -1.3(12) . . . . ?
C01U C017 C01J F008 178.2(5) . . . . ?
C01U C017 C01J C02A -2.2(9) . . . . ?
C01U C017 B02T N00Q -66.2(6) . . . . ?
C01U C017 B02T C01D 169.0(5) . . . . ?
C01U C017 B02T C01O 52.7(7) . . . . ?
C01U C02E C02G F00W -179.9(6) . . . . ?
C01U C02E C02G C02A 1.8(10) . . . . ?
C01W C01A C01T C02Q 1.1(9) . . . . ?
C01W C14 C21 C02Q 1.3(13) . . . . ?
C01X C01L C01Y F00B -179.9(5) . . . . ?
C01X C01L C01Y C27 -1.4(8) . . . . ?
C01X C01L B2 N00U 7.5(8) . . . . ?
C01X C01L B2 C015 126.5(6) . . . . ?
C01X C01L B2 C01E -112.4(6) . . . . ?
C01X C02F C26 F011 178.8(6) . . . . ?
C01X C02F C26 C27 -1.4(10) . . . . ?
C01Y C01L C01X F00D -177.1(5) . . . . ?
C01Y C01L C01X C02F 1.0(8) . . . . ?
C01Y C01L B2 N00U -177.1(5) . . . . ?
C01Y C01L B2 C015 -58.2(6) . . . . ?
C01Y C01L B2 C01E 63.0(6) . . . . ?
C01Y C27 C26 F011 -179.2(6) . . . . ?
C01Y C27 C26 C02F 1.0(10) . . . . ?
C01Z C019 C01I C02H 178.8(6) . . . . ?
C01Z C019 C01I C02P -0.4(8) . . . . ?
C01Z C02J C02X C02P 1.0(11) . . . . ?
C020 C01O C024 F005 177.6(5) . . . . ?
C020 C01O C024 C02R -3.1(8) . . . . ?
C020 C01O B02T N00Q 129.6(6) . . . . ?
C020 C01O B02T C017 11.9(8) . . . . ?
C020 C01O B02T C01D -110.5(6) . . . . ?
C020 C02L C23 F013 179.1(6) . . . . ?
C020 C02L C23 C02R -0.9(11) . . . . ?
C023 O00E C016 O00N 15.4(8) . . . . ?
C023 O00E C016 N00U -165.9(5) . . . . ?
C024 C01O C020 F00C -175.8(5) . . . . ?
C024 C01O C020 C02L 3.1(8) . . . . ?
C024 C01O B02T N00Q -56.6(6) . . . . ?
C024 C01O B02T C017 -174.2(5) . . . . ?
C024 C01O B02T C01D 63.4(6) . . . . ?
C024 C02R C23 F013 -179.1(6) . . . . ?
C024 C02R C23 C02L 0.9(10) . . . . ?
C025 C022 C02B F00S -178.8(6) . . . . ?
C025 C022 C02B C01Q -1.2(10) . . . . ?
C026 C01B C027 C02N 1.8(8) . . . . ?
C026 C01B C027 C3 -174.6(6) . . . . ?
C026 C02V C19 C02N 0.7(12) . . . . ?
C027 C01B C026 C02V -1.8(9) . . . . ?
C027 C02N C19 C02V -0.6(13) . . . . ?
C028 C01C C24 C7 1.7(9) . . . . ?
C028 C5 C9 C7 -1.0(13) . . . . ?
C24 C01C C028 C5 -2.3(9) . . . . ?
C24 C01C C028 C18 174.4(6) . . . . ?
C24 C7 C9 C5 0.3(13) . . . . ?
C02B C022 C025 F00L -179.2(6) . . . . ?
C02B C022 C025 C01H 0.6(9) . . . . ?
C02C C01R C13 C25 -177.0(7) . . . . ?
C02D C01S C02W C8 5.4(11) . . . . ?
C02D C01S C02W C15 -174.2(8) . . . . ?
C02H C01I C02P C02X -179.1(7) . . . . ?
C02I O00H C018 O00O 14.7(9) . . . . ?
C02I O00H C018 N00Q -163.7(5) . . . . ?
C02K C01N C01R C02C 177.7(6) . . . . ?
C02K C01N C01R C13 -3.2(9) . . . . ?
C02K C1 C25 C13 3.8(13) . . . . ?
B02T N00Q N00X P002 145.0(4) . . . . ?
B02T N00Q C018 O00H -33.5(6) . . . . ?
B02T N00Q C018 O00O 148.2(5) . . . . ?
B02T C017 C01J F008 1.1(9) . . . . ?
B02T C017 C01J C02A -179.3(6) . . . . ?
B02T C017 C01U F006 -0.8(8) . . . . ?
B02T C017 C01U C02E -179.3(5) . . . . ?
B02T C01D C01H F009 1.0(9) . . . . ?
B02T C01D C01H C025 178.5(5) . . . . ?
B02T C01D C01Q F00A 1.1(8) . . . . ?
B02T C01D C01Q C02B -179.5(6) . . . . ?
B02T C01O C020 F00C -1.7(9) . . . . ?
B02T C01O C020 C02L 177.3(6) . . . . ?
B02T C01O C024 F005 2.9(8) . . . . ?
B02T C01O C024 C02R -177.8(5) . . . . ?
C02W C01S C02D C11 -4.0(11) . . . . ?
C02W C8 C10 C11 1.8(15) . . . . ?
B2 N00U C016 O00E -34.2(6) . . . . ?
B2 N00U C016 O00N 144.5(5) . . . . ?
B2 C015 C01F F003 8.4(9) . . . . ?
B2 C015 C01F C01M -171.9(5) . . . . ?
B2 C015 C01G F004 -6.9(8) . . . . ?
B2 C015 C01G C021 172.7(6) . . . . ?
B2 C01E C01K F007 4.3(8) . . . . ?
B2 C01E C01K C02M -172.8(6) . . . . ?
B2 C01E C01P F00G -7.5(9) . . . . ?
B2 C01E C01P C30 171.5(6) . . . . ?
B2 C01L C01X F00D -1.4(9) . . . . ?
B2 C01L C01X C02F 176.6(5) . . . . ?
B2 C01L C01Y F00B 4.1(7) . . . . ?
B2 C01L C01Y C27 -177.4(5) . . . . ?
C3 C027 C02N C19 176.0(7) . . . . ?
C2 C01W C14 C21 179.8(8) . . . . ?
C8 C10 C11 C02D -0.2(14) . . . . ?
C15 C02W C8 C10 175.2(9) . . . . ?
C18 C028 C5 C9 -175.0(8) . . . . ?
