#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:28:47 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133172.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_7133172
loop_
_publ_author_name
'Heim, Gavin P.'
'Hirahara, Masanari'
'Dev, Vidhya M.'
'Agapie, Theodor'
_publ_section_title
;
 Synthesis and electronic properties of nitrogen-rich nanographene.
;
_journal_issue                   57
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7343
_journal_page_last               7346
_journal_paper_doi               10.1039/d4cc01189a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         '2.95(C H Cl3), C115.03 H123.74 N12'
_chemical_formula_sum            'C116.94 H127.44 Cl8.84 N12'
_chemical_formula_weight         2014.29
_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     iterative
_audit_creation_date             2023-05-23
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-02-24 deposited with the CCDC.	2024-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                110.586(3)
_cell_angle_beta                 101.322(3)
_cell_angle_gamma                93.081(3)
_cell_formula_units_Z            2
_cell_length_a                   14.3540(6)
_cell_length_b                   18.2341(6)
_cell_length_c                   23.2636(10)
_cell_measurement_reflns_used    9126
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      34.89
_cell_measurement_theta_min      2.27
_cell_volume                     5538.9(4)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      175.0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0584
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            86784
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.634
_diffrn_reflns_theta_max         66.634
_diffrn_reflns_theta_min         2.672
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.448
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5553
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1189 before and 0.0814 after correction.
The Ratio of minimum to maximum transmission is 0.7367.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       Block
_exptl_crystal_F_000             2127
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1389
_refine_ls_number_reflns         19324
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1148P)²+4.5406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13721
_reflns_number_total             19324
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01189a2.cif
_cod_data_source_block           v19022
_cod_depositor_comments          'Adding full bibliography for 7133172.cif.'
_cod_database_code               7133172
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C023-C03D \\sim C023-C03I \\sim C023-C03M \\sim C03D-C03I \\sim C03D-C03M
\\sim C03I-C03M
 with sigma of 0.04
 C02K-C023 \\sim C02K-C03D \\sim C02K-C03I \\sim C02K-C03M \\sim C02K-C2 \\sim
C02K-C4AA \\sim C02K-C3AA
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C3AA, C2, C4AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C03I, C03M, C03D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Cl01)=Sof(Cl02)=Sof(Cl06)=Sof(C03L)=Sof(H2BA)=FVAR(1)
 Sof(H038)=Sof(C4A)=Sof(H4AB)=Sof(H4AC)=Sof(H4AD)=1-FVAR(2)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(2)
 Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(3)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(3)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(4)
 Sof(H1AA)=Sof(HK)=Sof(HL)=Sof(H6AA)=Sof(HU)=Sof(HV)=Sof(H8AA)=Sof(HY)=Sof(HZ)=
 1-FVAR(5)
 Sof(C2)=Sof(C4AA)=Sof(C3AA)=FVAR(5)
 Sof(H7AA)=Sof(HW)=Sof(HX)=Sof(H9AA)=Sof(H5BA)=Sof(H6BA)=Sof(H0BA)=Sof(H7BA)=
 Sof(H8BA)=1-FVAR(6)
 Sof(C5AA)=Sof(H5AB)=Sof(C6AA)=Sof(C17)=FVAR(6)
 Fixed Sof: H0AA(0.5) C03Q(0.5) H1BA(0.5) H9BA(0.5) H0CA(0.5) C3(0.5) H3A(0.5)
 H3B(0.5) H3C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C0AA(0.5) H0AB(0.5)
 H0AC(0.5) H0AD(0.5) C1AA(0.5) H1AB(0.5) H1AC(0.5) H1AD(0.5) C2AA(0.5)
 H2AB(0.5) H2AC(0.5) H2AD(0.5)
5.a Ternary CH refined with riding coordinates:
 C02Z(H0AA), C038(H038), C03C(H3BA), C03K(H4BA), C03L(H2BA)
5.b Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C015(H015), C017(H017), C01D(H01D), C01I(H01I), C01R(H01R),
 C01U(H01U), C01W(H01W), C01Y(H01Y), C01Z(H01Z), C021(H021), C022(H022),
 C026(H026), C02A(H02D), C02E(H02H), C02F(H02I), C02I(H02J), C02M(H02M),
 C5AA(H5AB)
5.c Idealised Me refined as rotating group:
 C028(H02A,H02B,H02C), C02C(H02E,H02F,H02G), C02O(H02K,H02L,H02N), C02Q(H02O,
 H02P,H02Q), C02R(H02R,H02S,H02T), C02S(H02U,H02V,H02W), C02V(H02X,H02Y,H),
 C02W(H02Z,HA,HB), C02Y(H02,HC,HD), C030(H03A,H03B,H03C), C031(H03D,H03E,H03F),
 C032(H03G,H03H,H03I), C033(H03J,H03K,H03L), C034(H03M,H03N,H03O), C035(H03P,
 H03Q,H03R), C036(H03S,H03T,H03U), C037(H03V,H03W,H03X), C039(H03Y,HE,HF),
 C03A(H03Z,HG,HH), C03B(H03,HI,HJ), C03D(H1AA,HK,HL), C03E(H2AA,HM,HN),
 C03F(H3AA,HO,HP), C03G(H4AA,HQ,HR), C03H(H5AA,HS,HT), C03I(H6AA,HU,HV),
 C03J(H7AA,HW,HX), C03M(H8AA,HY,HZ), C03N(H9AA,H5BA,H6BA), C03O(H0BA,H7BA,H8BA),
  C03Q(H1BA,H9BA,H0CA), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C),
 C9(H9A,H9B,H9C), C4A(H4AB,H4AC,H4AD), C0AA(H0AB,H0AC,H0AD), C13(H13A,H13B,
 H13C), C13A(H13D,H13E,H13F), C1AA(H1AB,H1AC,H1AD), C2AA(H2AB,H2AC,H2AD)
;
_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
Cl01 Cl 0.72405(7) 0.52946(5) 0.29265(5) 0.0636(3) Uani 0.948(3) 1 d . . P . .
Cl02 Cl 0.86627(9) 0.43088(7) 0.31595(6) 0.0772(4) Uani 0.948(3) 1 d . . P . .
Cl03 Cl 0.54696(9) 0.89336(7) 0.53159(7) 0.0885(4) Uani 1 1 d . . . . .
Cl04 Cl 1.15957(10) 0.40689(9) 0.53666(6) 0.1027(5) Uani 1 1 d . . . . .
Cl05 Cl 1.03312(9) 0.40390(9) 0.42389(9) 0.1184(6) Uani 1 1 d . . . . .
Cl06 Cl 0.76008(12) 0.40138(8) 0.18909(7) 0.1053(5) Uani 0.948(3) 1 d . . P . .
Cl07 Cl 1.16113(11) 0.28737(9) 0.41774(9) 0.1149(5) Uani 1 1 d . . . . .
Cl08 Cl 0.70415(10) 0.87220(11) 0.61916(9) 0.1190(6) Uani 1 1 d . . . . .
Cl00 Cl 0.5983(2) 1.00082(11) 0.66074(9) 0.1603(9) Uani 1 1 d . . . . .
N00A N 0.87879(16) 0.27748(12) 0.45222(10) 0.0267(5) Uani 1 1 d . . . . .
N00B N 0.55530(15) 0.74939(12) 0.64874(10) 0.0270(5) Uani 1 1 d . . . . .
N00C N 0.90213(16) 0.55442(13) 0.77016(10) 0.0302(5) Uani 1 1 d . . . . .
N00D N 0.95685(15) 0.33116(12) 0.58259(10) 0.0269(5) Uani 1 1 d . . . . .
N00E N 0.47108(15) 0.69117(12) 0.51807(10) 0.0246(5) Uani 1 1 d . . . . .
N00F N 0.51842(15) 0.46213(12) 0.33196(10) 0.0261(5) Uani 1 1 d . . . . .
N00G N 0.46066(15) 0.59708(12) 0.41340(10) 0.0250(5) Uani 1 1 d . . . . .
N00H N 0.66761(16) 0.73935(13) 0.73663(10) 0.0301(5) Uani 1 1 d . . . . .
N00I N 0.76756(16) 0.28719(12) 0.36376(10) 0.0265(5) Uani 1 1 d . . . . .
N00J N 0.79944(17) 0.65634(13) 0.78615(10) 0.0318(5) Uani 1 1 d . . . . .
N00K N 0.96435(16) 0.42169(12) 0.68771(10) 0.0288(5) Uani 1 1 d . . . . .
N00L N 0.61636(16) 0.35669(12) 0.31623(10) 0.0273(5) Uani 1 1 d . . . . .
C00M C 0.84289(18) 0.33561(14) 0.49197(12) 0.0235(5) Uani 1 1 d . . . . .
C00N C 0.56611(17) 0.58465(14) 0.50203(11) 0.0221(5) Uani 1 1 d . . . . .
C00O C 0.88471(18) 0.36410(14) 0.56025(12) 0.0245(5) Uani 1 1 d . . . . .
C00P C 0.84930(18) 0.42825(14) 0.60077(12) 0.0237(5) Uani 1 1 d . . . . .
C00Q C 1.1289(2) 0.28287(16) 0.62982(13) 0.0328(6) Uani 1 1 d . . . . .
H00Q H 1.109844 0.272631 0.585945 0.039 Uiso 1 1 calc R . . . .
C00R C 0.77427(18) 0.46530(14) 0.57594(11) 0.0230(5) Uani 1 1 d . . . . .
C00S C 0.53606(18) 0.65310(14) 0.54168(12) 0.0235(5) Uani 1 1 d . . . . .
C00T C 0.62497(18) 0.44950(14) 0.42036(12) 0.0227(5) Uani 1 1 d . . . . .
C00U C 0.57852(18) 0.68278(14) 0.61029(11) 0.0241(5) Uani 1 1 d . . . . .
C00V C 0.66439(17) 0.47658(14) 0.48652(11) 0.0220(5) Uani 1 1 d . . . . .
C00W C 0.74424(18) 0.53163(14) 0.61675(12) 0.0239(5) Uani 1 1 d . . . . .
C00X C 0.76803(18) 0.37224(14) 0.46894(12) 0.0233(5) Uani 1 1 d . . . . .
C00Y C 0.64694(18) 0.64069(15) 0.63368(12) 0.0244(5) Uani 1 1 d . . . . .
C00Z C 0.67447(18) 0.57110(14) 0.59237(12) 0.0236(5) Uani 1 1 d . . . . .
C010 C 0.36545(18) 0.70435(15) 0.42839(12) 0.0265(6) Uani 1 1 d . . . . .
C011 C 0.78713(18) 0.56118(14) 0.68274(12) 0.0248(5) Uani 1 1 d . . . . .
C012 C 0.73465(17) 0.43774(14) 0.51110(11) 0.0218(5) Uani 1 1 d . . . . .
C013 C 0.55051(19) 0.39756(15) 0.29530(12) 0.0273(6) Uani 1 1 d . . . . .
C014 C 0.9135(2) 0.65180(16) 0.87480(12) 0.0325(6) Uani 1 1 d . . . . .
C015 C 0.3376(2) 0.68467(16) 0.36369(13) 0.0311(6) Uani 1 1 d . . . . .
H015 H 0.361901 0.641949 0.336273 0.037 Uiso 1 1 calc R . . . .
C016 C 0.89336(18) 0.45592(15) 0.66525(12) 0.0261(6) Uani 1 1 d . . . . .
C017 C 0.89297(19) 0.20647(15) 0.28963(12) 0.0301(6) Uani 1 1 d . . . . .
H017 H 0.866579 0.248254 0.279464 0.036 Uiso 1 1 calc R . . . .
C018 C 0.68834(18) 0.67157(15) 0.69883(12) 0.0257(5) Uani 1 1 d . . . . .
C019 C 0.73123(18) 0.34472(14) 0.40353(12) 0.0238(5) Uani 1 1 d . . . . .
C01A C 0.76002(19) 0.62901(15) 0.72462(12) 0.0275(6) Uani 1 1 d . . . . .
C01B C 0.5151(2) 0.37131(16) 0.22620(12) 0.0297(6) Uani 1 1 d . . . . .
C01C C 0.99256(18) 0.36043(15) 0.64512(12) 0.0269(6) Uani 1 1 d . . . . .
C01D C 0.33072(19) 0.76706(15) 0.46915(12) 0.0272(6) Uani 1 1 d . . . . .
H01D H 0.350005 0.780200 0.513430 0.033 Uiso 1 1 calc R . . . .
C01E C 0.88646(19) 0.19875(15) 0.34615(12) 0.0273(6) Uani 1 1 d . . . . .
C01F C 0.43646(18) 0.66151(14) 0.45505(12) 0.0243(5) Uani 1 1 d . . . . .
C01G C 0.63517(17) 0.54379(14) 0.52740(11) 0.0220(5) Uani 1 1 d . . . . .
C01H C 0.55576(18) 0.48773(14) 0.39378(11) 0.0231(5) Uani 1 1 d . . . . .
C01I C 1.0992(2) 0.33706(17) 0.73366(13) 0.0347(6) Uani 1 1 d . . . . .
H01I H 1.061240 0.365389 0.760930 0.042 Uiso 1 1 calc R . . . .
C01J C 0.9374(2) 0.15408(16) 0.24807(13) 0.0337(6) Uani 1 1 d . . . . .
C01K C 0.8689(2) 0.61825(16) 0.80627(12) 0.0306(6) Uani 1 1 d . . . . .
C01L C 0.86083(19) 0.52565(15) 0.70875(12) 0.0273(6) Uani 1 1 d . . . . .
C01M C 1.07439(19) 0.32495(15) 0.67006(13) 0.0290(6) Uani 1 1 d . . . . .
C01N C 1.2117(2) 0.25529(16) 0.65314(14) 0.0335(6) Uani 1 1 d . . . . .
C01O C 0.52539(18) 0.55890(14) 0.43696(11) 0.0228(5) Uani 1 1 d . . . . .
C01P C 0.60270(19) 0.77579(15) 0.70984(12) 0.0284(6) Uani 1 1 d . . . . .
C01Q C 0.65385(18) 0.38281(14) 0.37763(11) 0.0238(5) Uani 1 1 d . . . . .
C01R C 0.5651(2) 1.00548(16) 0.82493(14) 0.0368(7) Uani 1 1 d . . . . .
H01R H 0.557540 1.057483 0.850367 0.044 Uiso 1 1 calc R . . . .
C01S C 0.5871(2) 0.85515(16) 0.75115(12) 0.0302(6) Uani 1 1 d . . . . .
C01T C 0.2739(2) 0.72709(17) 0.33822(13) 0.0338(6) Uani 1 1 d . . . . .
C01U C 0.4725(2) 0.42305(17) 0.20006(13) 0.0353(7) Uani 1 1 d . . . . .
H01U H 0.459999 0.472471 0.227048 0.042 Uiso 1 1 calc R . . . .
C01V C 0.84095(19) 0.25749(14) 0.39025(12) 0.0256(5) Uani 1 1 d . . . . .
C01W C 0.4971(2) 0.88066(16) 0.74377(13) 0.0306(6) Uani 1 1 d . . . . .
H01W H 0.444237 0.846430 0.712783 0.037 Uiso 1 1 calc R . . . .
C01X C 0.9633(2) 0.07989(16) 0.31864(13) 0.0325(6) Uani 1 1 d . . . . .
C01Y C 0.92330(19) 0.13687(15) 0.36123(13) 0.0298(6) Uani 1 1 d . . . . .
H01Y H 0.921164 0.133400 0.400763 0.036 Uiso 1 1 calc R . . . .
C01Z C 0.9982(2) 0.71956(18) 1.00213(14) 0.0420(7) Uani 1 1 d . . . . .
H01Z H 1.026888 0.742377 1.046002 0.050 Uiso 1 1 calc R . . . .
C020 C 0.9205(2) 0.75111(17) 0.97771(13) 0.0355(6) Uani 1 1 d . . . . .
C021 C 0.9705(2) 0.09064(16) 0.26376(14) 0.0351(6) Uani 1 1 d . . . . .
H021 H 0.999307 0.053221 0.234992 0.042 Uiso 1 1 calc R . . . .
C022 C 0.5310(2) 0.29782(16) 0.18701(13) 0.0331(6) Uani 1 1 d . . . . .
H022 H 0.558852 0.262426 0.204969 0.040 Uiso 1 1 calc R . . . .
C023 C 0.4845(2) 0.95616(16) 0.78169(13) 0.0324(6) Uani 1 1 d D . . . .
C024 C 0.26799(19) 0.81057(15) 0.44544(13) 0.0292(6) Uani 1 1 d . . . . .
C025 C 1.1797(2) 0.30803(18) 0.75820(14) 0.0397(7) Uani 1 1 d . . . . .
C026 C 1.2340(2) 0.26874(18) 0.71686(14) 0.0391(7) Uani 1 1 d . . . . .
H026 H 1.289692 0.249977 0.733192 0.047 Uiso 1 1 calc R . . . .
C027 C 0.6559(2) 0.98183(17) 0.83240(14) 0.0358(6) Uani 1 1 d . . . . .
C028 C 0.2724(2) 0.90059(17) 0.55801(14) 0.0396(7) Uani 1 1 d . . . . .
H02A H 0.251858 0.854640 0.567274 0.059 Uiso 1 1 calc GR . . . .
H02B H 0.247357 0.947060 0.583435 0.059 Uiso 1 1 calc GR . . . .
H02C H 0.342569 0.910425 0.568223 0.059 Uiso 1 1 calc GR . . . .
C029 C 0.4483(2) 0.40314(17) 0.13505(13) 0.0368(7) Uani 1 1 d . . . . .
C02A C 0.6654(2) 0.90544(16) 0.79578(13) 0.0341(6) Uani 1 1 d . . . . .
H02D H 0.725998 0.887060 0.801117 0.041 Uiso 1 1 calc R . . . .
C02B C 0.9955(2) 0.00833(18) 0.33347(16) 0.0430(7) Uani 1 1 d . . . . .
C02C C 0.2718(3) 0.95581(18) 0.47445(17) 0.0471(8) Uani 1 1 d . . . . .
H02E H 0.342036 0.961777 0.483639 0.071 Uiso 1 1 calc GR . . . .
H02F H 0.250906 1.003785 0.501141 0.071 Uiso 1 1 calc GR . . . .
H02G H 0.246680 0.947315 0.429955 0.071 Uiso 1 1 calc GR . . . .
C02D C 0.2486(2) 0.70876(18) 0.26704(14) 0.0414(7) Uani 1 1 d . . . . .
C02E C 0.9916(2) 0.62161(18) 0.90040(14) 0.0409(7) Uani 1 1 d . . . . .
H02H H 1.015117 0.577484 0.873971 0.049 Uiso 1 1 calc R . . . .
C02F C 0.8790(2) 0.71602(17) 0.91379(13) 0.0346(6) Uani 1 1 d . . . . .
H02I H 0.825736 0.736293 0.896207 0.041 Uiso 1 1 calc R . . . .
C02G C 0.5065(2) 0.27566(17) 0.12166(13) 0.0353(6) Uani 1 1 d . . . . .
C02H C 0.2339(2) 0.88443(16) 0.48800(13) 0.0337(6) Uani 1 1 d . . . . .
C02I C 0.2403(2) 0.78888(16) 0.38027(13) 0.0347(6) Uani 1 1 d . . . . .
H02J H 0.196327 0.817663 0.363797 0.042 Uiso 1 1 calc R . . . .
C02J C 1.0350(2) 0.65564(18) 0.96420(14) 0.0457(8) Uani 1 1 d . . . . .
C02K C 0.3873(2) 0.98681(17) 0.77697(14) 0.0398(7) Uani 1 1 d D . . . .
C02L C 1.2777(2) 0.21632(19) 0.61030(15) 0.0442(8) Uani 1 1 d . . . . .
C02M C 0.4656(2) 0.32906(18) 0.09719(13) 0.0373(7) Uani 1 1 d . . . . .
H02M H 0.448643 0.314405 0.052680 0.045 Uiso 1 1 calc R . . . .
C02N C 0.5250(2) 0.19385(19) 0.07912(14) 0.0430(8) Uani 1 1 d . . . . .
C02O C 0.1236(2) 0.87361(18) 0.47338(15) 0.0399(7) Uani 1 1 d . . . . .
H02K H 0.098327 0.861642 0.428294 0.060 Uiso 1 1 calc GR . . . .
H02L H 0.101713 0.922365 0.498044 0.060 Uiso 1 1 calc GR . . . .
H02N H 0.100553 0.829940 0.484487 0.060 Uiso 1 1 calc GR . . . .
C02P C 0.9548(3) 0.16438(19) 0.18886(15) 0.0468(8) Uani 1 1 d . . . . .
C02Q C 0.9302(3) 0.85177(19) 1.08864(14) 0.0471(8) Uani 1 1 d . . . . .
H02O H 0.923346 0.808585 1.103992 0.071 Uiso 1 1 calc GR . . . .
H02P H 0.900233 0.896145 1.112339 0.071 Uiso 1 1 calc GR . . . .
H02Q H 0.998388 0.869055 1.094518 0.071 Uiso 1 1 calc GR . . . .
C02R C 1.1242(3) 0.3292(3) 0.85859(17) 0.0629(10) Uani 1 1 d . . . . .
H02R H 1.092654 0.374271 0.854971 0.094 Uiso 1 1 calc GR . . . .
H02S H 1.146122 0.337122 0.903238 0.094 Uiso 1 1 calc GR . . . .
H02T H 1.078733 0.280596 0.837046 0.094 Uiso 1 1 calc GR . . . .
C02S C 1.0587(3) 0.0373(2) 0.40094(18) 0.0617(10) Uani 1 1 d . . . . .
H02U H 1.112990 0.075058 0.404775 0.093 Uiso 1 1 calc GR . . . .
H02V H 1.082646 -0.007850 0.409766 0.093 Uiso 1 1 calc GR . . . .
H02W H 1.020719 0.063209 0.431199 0.093 Uiso 1 1 calc GR . . . .
C02T C 0.4039(3) 0.46046(19) 0.10595(15) 0.0466(8) Uani 1 1 d . . . . .
C02U C 0.8812(2) 0.82291(18) 1.01849(14) 0.0417(7) Uani 1 1 d . . . . .
C02V C 1.2203(3) 0.1712(2) 0.54284(17) 0.0630(11) Uani 1 1 d . . . . .
H02X H 1.169332 0.133250 0.542964 0.095 Uiso 1 1 calc GR . . . .
H02Y H 1.262876 0.142795 0.517098 0.095 Uiso 1 1 calc GR . . . .
H H 1.191729 0.208474 0.525152 0.095 Uiso 1 1 calc GR . . . .
C02W C 0.2106(3) 0.6213(2) 0.23077(15) 0.0562(9) Uani 1 1 d . . . . .
H02Z H 0.257190 0.589016 0.243063 0.084 Uiso 1 1 calc GR . . . .
HA H 0.200501 0.609548 0.185368 0.084 Uiso 1 1 calc GR . . . .
HB H 0.149643 0.609079 0.240626 0.084 Uiso 1 1 calc GR . . . .
C02X C 0.7412(2) 1.04062(19) 0.87905(17) 0.0505(9) Uani 1 1 d . . . . .
C02Y C 0.4614(3) 0.1295(2) 0.08649(17) 0.0591(10) Uani 1 1 d . . . . .
H02 H 0.476928 0.133526 0.130537 0.089 Uiso 1 1 calc GR . . . .
HC H 0.472554 0.077473 0.059217 0.089 Uiso 1 1 calc GR . . . .
HD H 0.393982 0.136113 0.074460 0.089 Uiso 1 1 calc GR . . . .
C02Z C 1.2089(3) 0.3226(2) 0.82864(16) 0.0579(10) Uani 1 1 d . . . . .
H0AA H 1.232624 0.272622 0.830176 0.070 Uiso 0.5 1 calc R . P A 1
C030 C 0.3400(3) 0.7296(2) 0.24802(17) 0.0615(10) Uani 1 1 d . . . . .
H03A H 0.362978 0.786079 0.270309 0.092 Uiso 1 1 calc GR . . . .
H03B H 0.325926 0.717127 0.202395 0.092 Uiso 1 1 calc GR . . . .
H03C H 0.389459 0.698751 0.259196 0.092 Uiso 1 1 calc GR . . . .
C031 C 0.5049(3) 0.1837(2) 0.00968(15) 0.0582(10) Uani 1 1 d . . . . .
H03D H 0.437885 0.190023 -0.004392 0.087 Uiso 1 1 calc GR . . . .
H03E H 0.516666 0.130812 -0.015522 0.087 Uiso 1 1 calc GR . . . .
H03F H 0.547156 0.223642 0.004343 0.087 Uiso 1 1 calc GR . . . .
C032 C 0.6311(3) 0.1847(2) 0.10004(17) 0.0619(11) Uani 1 1 d . . . . .
H03G H 0.672117 0.225424 0.094693 0.093 Uiso 1 1 calc GR . . . .
H03H H 0.643224 0.132281 0.074202 0.093 Uiso 1 1 calc GR . . . .
H03I H 0.645325 0.190591 0.144514 0.093 Uiso 1 1 calc GR . . . .
C033 C 0.9122(3) 0.2355(2) 0.17863(18) 0.0574(10) Uani 1 1 d . . . . .
H03J H 0.842990 0.228901 0.175621 0.086 Uiso 1 1 calc GR . . . .
H03K H 0.924044 0.238855 0.139500 0.086 Uiso 1 1 calc GR . . . .
H03L H 0.942381 0.284056 0.214241 0.086 Uiso 1 1 calc GR . . . .
C034 C 1.3302(3) 0.1567(3) 0.6318(2) 0.0757(13) Uani 1 1 d . . . . .
H03M H 1.374901 0.184390 0.672717 0.113 Uiso 1 1 calc GR . . . .
H03N H 1.365907 0.128747 0.600659 0.113 Uiso 1 1 calc GR . . . .
H03O H 1.283625 0.118497 0.635801 0.113 Uiso 1 1 calc GR . . . .
C035 C 0.7743(3) 0.8003(3) 1.01224(19) 0.0761(13) Uani 1 1 d . . . . .
H03P H 0.739710 0.786169 0.968270 0.114 Uiso 1 1 calc GR . . . .
H03Q H 0.748989 0.845289 1.039391 0.114 Uiso 1 1 calc GR . . . .
H03R H 0.765747 0.755115 1.025066 0.114 Uiso 1 1 calc GR . . . .
C036 C 1.0553(4) -0.0381(3) 0.2895(2) 0.0767(13) Uani 1 1 d . . . . .
H03S H 1.016286 -0.060241 0.246177 0.115 Uiso 1 1 calc GR . . . .
H03T H 1.077379 -0.081017 0.302468 0.115 Uiso 1 1 calc GR . . . .
H03U H 1.110866 -0.002781 0.291516 0.115 Uiso 1 1 calc GR . . . .
C037 C 0.4350(4) 0.5457(3) 0.1496(2) 0.0951(17) Uani 1 1 d . . . . .
H03V H 0.408132 0.556178 0.186923 0.143 Uiso 1 1 calc GR . . . .
H03W H 0.411953 0.580462 0.127592 0.143 Uiso 1 1 calc GR . . . .
H03X H 0.505158 0.555580 0.162745 0.143 Uiso 1 1 calc GR . . . .
C038 C 1.1241(4) 0.6244(3) 0.99195(17) 0.0804(16) Uani 1 1 d . . . . .
H038 H 1.182437 0.633019 0.976476 0.096 Uiso 0.47(2) 1 calc R . P B 2
C039 C 0.1728(3) 0.7576(3) 0.24813(16) 0.0688(12) Uani 1 1 d . . . . .
H03Y H 0.115551 0.749016 0.263179 0.103 Uiso 1 1 calc GR . . . .
HE H 0.155796 0.741029 0.202081 0.103 Uiso 1 1 calc GR . . . .
HF H 0.198801 0.813768 0.267063 0.103 Uiso 1 1 calc GR . . . .
C03A C 0.9078(3) -0.0447(2) 0.3303(3) 0.0818(14) Uani 1 1 d . . . . .
H03Z H 0.870185 -0.013984 0.358924 0.123 Uiso 1 1 calc GR . . . .
HG H 0.928212 -0.088384 0.342829 0.123 Uiso 1 1 calc GR . . . .
HH H 0.868427 -0.065960 0.287050 0.123 Uiso 1 1 calc GR . . . .
C03B C 0.8941(4) 0.8898(2) 0.99505(17) 0.0756(14) Uani 1 1 d . . . . .
H03 H 0.962545 0.904538 0.999520 0.113 Uiso 1 1 calc GR . . . .
HI H 0.867343 0.935496 1.019944 0.113 Uiso 1 1 calc GR . . . .
HJ H 0.860764 0.872453 0.950529 0.113 Uiso 1 1 calc GR . . . .
C03C C 0.5908(3) 0.9038(3) 0.6098(3) 0.0838(14) Uani 1 1 d . . . . .
H3BA H 0.545879 0.869927 0.621022 0.101 Uiso 1 1 calc R . . . .
C03D C 0.3068(3) 0.9226(3) 0.7338(2) 0.0812(15) Uani 1 1 d D U . . .
H1AA H 0.318262 0.902350 0.691125 0.122 Uiso 0.815(9) 1 calc GR . P C 2
HK H 0.245763 0.944336 0.732615 0.122 Uiso 0.815(9) 1 calc GR . P C 2
HL H 0.304088 0.879433 0.749535 0.122 Uiso 0.815(9) 1 calc GR . P C 2
C03E C 0.9120(4) 0.0906(2) 0.13099(17) 0.0819(15) Uani 1 1 d . . . . .
H2AA H 0.941107 0.045030 0.135796 0.123 Uiso 1 1 calc GR . . . .
HM H 0.924714 0.097850 0.093331 0.123 Uiso 1 1 calc GR . . . .
HN H 0.842636 0.081250 0.126561 0.123 Uiso 1 1 calc GR . . . .
C03F C 1.0648(3) 0.1800(3) 0.1971(2) 0.0782(13) Uani 1 1 d . . . . .
H3AA H 1.091594 0.226792 0.235170 0.117 Uiso 1 1 calc GR . . . .
HO H 1.078405 0.188882 0.160243 0.117 Uiso 1 1 calc GR . . . .
HP H 1.093894 0.134080 0.201114 0.117 Uiso 1 1 calc GR . . . .
C03G C 1.1416(4) 0.6462(3) 1.06175(18) 0.0840(15) Uani 1 1 d . . . . .
H4AA H 1.151213 0.703938 1.082634 0.126 Uiso 1 1 calc GR . . . .
HQ H 1.198840 0.624941 1.076398 0.126 Uiso 1 1 calc GR . . . .
HR H 1.086097 0.624156 1.071999 0.126 Uiso 1 1 calc GR . . . .
C03H C 1.3508(4) 0.2807(3) 0.6107(3) 0.0982(19) Uani 1 1 d . . . . .
H5AA H 1.317226 0.316877 0.593860 0.147 Uiso 1 1 calc GR . . . .
HS H 1.394750 0.256379 0.584383 0.147 Uiso 1 1 calc GR . . . .
HT H 1.387198 0.310245 0.653999 0.147 Uiso 1 1 calc GR . . . .
C03I C 0.3912(4) 1.0531(3) 0.7498(3) 0.0967(17) Uani 1 1 d D U . . .
H6AA H 0.444064 1.094782 0.776529 0.145 Uiso 0.815(9) 1 calc GR . P C 2
HU H 0.330549 1.075478 0.748786 0.145 Uiso 0.815(9) 1 calc GR . P C 2
HV H 0.401333 1.031034 0.706886 0.145 Uiso 0.815(9) 1 calc GR . P C 2
C03J C 0.8339(3) 1.0033(2) 0.8824(3) 0.0768(14) Uani 1 1 d . . . . .
H7AA H 0.823403 0.954643 0.890525 0.115 Uiso 0.824(10) 1 calc GR . P D 2
HW H 0.884501 1.040446 0.916610 0.115 Uiso 0.824(10) 1 calc GR . P D 2
HX H 0.853243 0.990909 0.842274 0.115 Uiso 0.824(10) 1 calc GR . P D 2
C03K C 1.0900(3) 0.3465(2) 0.4630(2) 0.0644(11) Uani 1 1 d . . . . .
H4BA H 1.039945 0.311440 0.469124 0.077 Uiso 1 1 calc R . . . .
C03L C 0.8098(3) 0.4727(3) 0.2633(2) 0.0664(11) Uani 0.948(3) 1 d . . P . .
H2BA H 0.860029 0.508797 0.258341 0.080 Uiso 0.948(3) 1 calc R . P . .
C03M C 0.3657(3) 1.0213(4) 0.8417(2) 0.0988(19) Uani 1 1 d D U . . .
H8AA H 0.359984 0.979566 0.858639 0.148 Uiso 0.815(9) 1 calc GR . P C 2
HY H 0.305431 1.043955 0.838254 0.148 Uiso 0.815(9) 1 calc GR . P C 2
HZ H 0.417864 1.062802 0.869934 0.148 Uiso 0.815(9) 1 calc GR . P C 2
C03N C 0.7544(4) 1.1103(3) 0.8612(4) 0.112(2) Uani 1 1 d . . . . .
H9AA H 0.714844 1.099154 0.818828 0.167 Uiso 0.824(10) 1 calc GR . P D 2
H5BA H 0.821969 1.121761 0.861362 0.167 Uiso 0.824(10) 1 calc GR . P D 2
H6BA H 0.735006 1.156155 0.891483 0.167 Uiso 0.824(10) 1 calc GR . P D 2
C03O C 0.7230(4) 1.0646(4) 0.9464(2) 0.111(2) Uani 1 1 d . . . . .
H0BA H 0.667563 1.093638 0.948927 0.167 Uiso 0.824(10) 1 calc GR . P D 2
H7BA H 0.779704 1.098261 0.977171 0.167 Uiso 0.824(10) 1 calc GR . P D 2
H8BA H 0.710355 1.016973 0.955519 0.167 Uiso 0.824(10) 1 calc GR . P D 2
C03Q C 0.4012(14) 0.4370(10) 0.0376(7) 0.114(7) Uani 0.5 1 d . . P E 1
H1BA H 0.463567 0.422237 0.029888 0.171 Uiso 0.5 1 calc GR . P E 1
H9BA H 0.386933 0.481445 0.024418 0.171 Uiso 0.5 1 calc GR . P E 1
H0CA H 0.351345 0.391805 0.013329 0.171 Uiso 0.5 1 calc GR . P E 1
C3 C 0.2952(10) 0.4554(11) 0.1128(7) 0.086(5) Uani 0.5 1 d . . P E 1
H3A H 0.260339 0.403706 0.084115 0.128 Uiso 0.5 1 calc GR . P E 1
H3B H 0.264698 0.497201 0.102196 0.128 Uiso 0.5 1 calc GR . P E 1
H3C H 0.294116 0.462161 0.156369 0.128 Uiso 0.5 1 calc GR . P E 1
C4 C 1.1429(10) 0.5463(6) 0.9521(4) 0.064(4) Uani 0.53(2) 1 d . . P B 1
H4A H 1.085755 0.507609 0.940565 0.096 Uiso 0.53(2) 1 calc GR . P B 1
H4B H 1.196925 0.529971 0.975509 0.096 Uiso 0.53(2) 1 calc GR . P B 1
H4C H 1.158407 0.549448 0.913793 0.096 Uiso 0.53(2) 1 calc GR . P B 1
C6 C 1.2910(9) 0.3810(6) 0.8576(5) 0.068(3) Uani 0.5 1 d . . P F 1
H6A H 1.343321 0.363397 0.836834 0.102 Uiso 0.5 1 calc GR . P F 1
H6B H 1.310925 0.388923 0.902387 0.102 Uiso 0.5 1 calc GR . P F 1
H6C H 1.275247 0.430853 0.853567 0.102 Uiso 0.5 1 calc GR . P F 1
C9 C 1.2142(5) 0.6686(7) 0.9802(3) 0.171(5) Uani 0.948(15) 1 d . . P B 1
H9A H 1.212877 0.648749 0.935044 0.256 Uiso 0.948(15) 1 calc GR . P B 1
H9B H 1.273755 0.658426 1.003354 0.256 Uiso 0.948(15) 1 calc GR . P B 1
H9C H 1.211108 0.725618 0.995177 0.256 Uiso 0.948(15) 1 calc GR . P B 1
C4A C 1.0802(16) 0.5264(7) 0.9715(7) 0.091(7) Uani 0.47(2) 1 d . . P B 2
H4AB H 1.026563 0.523044 0.991203 0.136 Uiso 0.47(2) 1 calc GR . P B 2
H4AC H 1.131151 0.499102 0.986215 0.136 Uiso 0.47(2) 1 calc GR . P B 2
H4AD H 1.058114 0.501547 0.925551 0.136 Uiso 0.47(2) 1 calc GR . P B 2
C0AA C 1.2584(10) 0.4198(8) 0.8638(5) 0.087(4) Uani 0.5 1 d . . P F 2
H0AB H 1.306546 0.430168 0.842040 0.131 Uiso 0.5 1 calc GR . P F 2
H0AC H 1.288939 0.431281 0.908153 0.131 Uiso 0.5 1 calc GR . P F 2
H0AD H 1.208118 0.453605 0.861402 0.131 Uiso 0.5 1 calc GR . P F 2
C13 C 1.2455(12) 0.2419(10) 0.8353(5) 0.082(5) Uani 0.70(3) 1 d . . P F 2
H13A H 1.196186 0.196740 0.809693 0.123 Uiso 0.70(3) 1 calc GR . P F 2
H13B H 1.257205 0.247167 0.879620 0.123 Uiso 0.70(3) 1 calc GR . P F 2
H13C H 1.304925 0.233455 0.820632 0.123 Uiso 0.70(3) 1 calc GR . P F 2
C13A C 1.298(2) 0.294(2) 0.8505(8) 0.079(8) Uani 0.30(3) 1 d . . P F 3
H13D H 1.291890 0.236871 0.828709 0.119 Uiso 0.30(3) 1 calc GR . P F 3
H13E H 1.308615 0.307080 0.896078 0.119 Uiso 0.30(3) 1 calc GR . P F 3
H13F H 1.351511 0.319900 0.841281 0.119 Uiso 0.30(3) 1 calc GR . P F 3
C1AA C 0.4607(12) 0.4647(9) 0.0543(6) 0.082(4) Uani 0.5 1 d . . P E 2
H1AB H 0.529362 0.479603 0.073948 0.123 Uiso 0.5 1 calc GR . P E 2
H1AC H 0.437272 0.504156 0.037389 0.123 Uiso 0.5 1 calc GR . P E 2
H1AD H 0.450360 0.412843 0.020008 0.123 Uiso 0.5 1 calc GR . P E 2
C2AA C 0.3025(9) 0.4364(10) 0.0766(7) 0.094(5) Uani 0.5 1 d . . P E 2
H2AB H 0.293049 0.382761 0.044719 0.141 Uiso 0.5 1 calc GR . P E 2
H2AC H 0.278784 0.472921 0.056505 0.141 Uiso 0.5 1 calc GR . P E 2
H2AD H 0.267214 0.437126 0.108820 0.141 Uiso 0.5 1 calc GR . P E 2
C2 C 0.3416(13) 0.9699(11) 0.7066(6) 0.047(6) Uani 0.185(9) 1 d D U P C 1
C4AA C 0.3214(11) 0.9356(12) 0.7996(11) 0.062(7) Uani 0.185(9) 1 d D U P C 1
C3AA C 0.3895(15) 1.0747(9) 0.8158(11) 0.064(7) Uani 0.185(9) 1 d D U P C 1
C5AA C 0.7966(16) 1.0643(12) 0.8233(12) 0.070(9) Uani 0.176(10) 1 d . . P D 1
H5AB H 0.830791 1.051877 0.790794 0.084 Uiso 0.176(10) 1 calc R . P D 1
C6AA C 0.704(2) 1.1282(16) 0.9153(17) 0.091(11) Uani 0.176(10) 1 d . . P D 1
C17 C 0.794(2) 1.010(2) 0.9202(13) 0.105(14) Uani 0.176(10) 1 d . . P D 1
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'
Cl Cl 0.3639 0.7018 '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'
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
C00M N00A C01V 116.7(2) . . ?
C00U N00B C01P 116.7(2) . . ?
C01L N00C C01K 116.5(2) . . ?
C00O N00D C01C 117.1(2) . . ?
C00S N00E C01F 116.9(2) . . ?
C01H N00F C013 116.8(2) . . ?
C01O N00G C01F 116.7(2) . . ?
C018 N00H C01P 116.9(2) . . ?
C019 N00I C01V 116.3(2) . . ?
C01A N00J C01K 117.2(2) . . ?
C016 N00K C01C 116.7(2) . . ?
C01Q N00L C013 117.3(2) . . ?
N00A C00M C00O 119.8(2) . . ?
N00A C00M C00X 120.8(2) . . ?
C00X C00M C00O 119.4(2) . . ?
C00S C00N C01G 121.1(2) . . ?
C01O C00N C00S 117.2(2) . . ?
C01O C00N C01G 121.8(2) . . ?
N00D C00O C00M 120.0(2) . . ?
N00D C00O C00P 121.2(2) . . ?
C00P C00O C00M 118.7(2) . . ?
C00O C00P C00R 120.7(2) . . ?
C016 C00P C00O 117.2(2) . . ?
C016 C00P C00R 122.0(2) . . ?
C01M C00Q H00Q 119.6 . . ?
C01M C00Q C01N 120.8(3) . . ?
C01N C00Q H00Q 119.6 . . ?
C00W C00R C00P 119.5(2) . . ?
C012 C00R C00P 120.2(2) . . ?
C012 C00R C00W 120.2(2) . . ?
N00E C00S C00N 121.2(2) . . ?
N00E C00S C00U 120.1(2) . . ?
C00N C00S C00U 118.7(2) . . ?
C01H C00T C00V 122.0(2) . . ?
C01H C00T C01Q 116.4(2) . . ?
C01Q C00T C00V 121.5(2) . . ?
N00B C00U C00S 120.3(2) . . ?
N00B C00U C00Y 121.1(2) . . ?
C00Y C00U C00S 118.5(2) . . ?
C012 C00V C00T 120.3(2) . . ?
C01G C00V C00T 119.9(2) . . ?
C01G C00V C012 119.7(2) . . ?
C00R C00W C00Z 120.0(2) . . ?
C00R C00W C011 120.0(2) . . ?
C00Z C00W C011 120.0(2) . . ?
C00M C00X C012 120.5(2) . . ?
C019 C00X C00M 117.9(2) . . ?
C019 C00X C012 121.5(2) . . ?
C00U C00Y C00Z 121.2(2) . . ?
C018 C00Y C00U 117.3(2) . . ?
C018 C00Y C00Z 121.4(2) . . ?
C00W C00Z C00Y 119.9(2) . . ?
C01G C00Z C00W 119.9(2) . . ?
C01G C00Z C00Y 120.1(2) . . ?
C015 C010 C01D 120.2(2) . . ?
C015 C010 C01F 120.4(2) . . ?
C01D C010 C01F 119.3(2) . . ?
C01A C011 C00W 121.2(2) . . ?
C01A C011 C01L 117.0(2) . . ?
C01L C011 C00W 121.8(2) . . ?
C00R C012 C00V 120.1(2) . . ?
C00R C012 C00X 120.4(2) . . ?
C00V C012 C00X 119.4(2) . . ?
N00F C013 N00L 125.6(2) . . ?
N00F C013 C01B 117.7(2) . . ?
N00L C013 C01B 116.6(2) . . ?
C02E C014 C01K 121.1(2) . . ?
C02F C014 C01K 119.4(2) . . ?
C02F C014 C02E 119.5(2) . . ?
C010 C015 H015 119.6 . . ?
C010 C015 C01T 120.8(2) . . ?
C01T C015 H015 119.6 . . ?
N00K C016 C00P 121.4(2) . . ?
N00K C016 C01L 120.0(2) . . ?
C00P C016 C01L 118.6(2) . . ?
C01E C017 H017 119.6 . . ?
C01J C017 H017 119.6 . . ?
C01J C017 C01E 120.8(2) . . ?
N00H C018 C00Y 121.4(2) . . ?
N00H C018 C01A 119.9(2) . . ?
C00Y C018 C01A 118.6(2) . . ?
N00I C019 C00X 121.4(2) . . ?
N00I C019 C01Q 119.2(2) . . ?
C00X C019 C01Q 119.3(2) . . ?
N00J C01A C011 121.2(2) . . ?
N00J C01A C018 119.9(2) . . ?
C011 C01A C018 118.9(2) . . ?
C01U C01B C013 119.7(2) . . ?
C022 C01B C013 120.1(2) . . ?
C022 C01B C01U 120.0(2) . . ?
N00D C01C N00K 126.3(2) . . ?
N00D C01C C01M 117.3(2) . . ?
N00K C01C C01M 116.4(2) . . ?
C010 C01D H01D 119.8 . . ?
C024 C01D C010 120.4(2) . . ?
C024 C01D H01D 119.8 . . ?
C017 C01E C01V 119.1(2) . . ?
C017 C01E C01Y 120.3(2) . . ?
C01Y C01E C01V 120.6(2) . . ?
N00E C01F C010 117.2(2) . . ?
N00G C01F N00E 126.4(2) . . ?
N00G C01F C010 116.4(2) . . ?
C00V C01G C00N 119.5(2) . . ?
C00Z C01G C00N 120.3(2) . . ?
C00Z C01G C00V 120.1(2) . . ?
N00F C01H C00T 122.1(2) . . ?
N00F C01H C01O 120.0(2) . . ?
C00T C01H C01O 118.0(2) . . ?
C01M C01I H01I 119.6 . . ?
C01M C01I C025 120.8(3) . . ?
C025 C01I H01I 119.6 . . ?
C017 C01J C021 117.3(3) . . ?
C017 C01J C02P 122.9(3) . . ?
C021 C01J C02P 119.8(2) . . ?
N00C C01K C014 117.8(2) . . ?
N00J C01K N00C 126.4(2) . . ?
N00J C01K C014 115.8(2) . . ?
N00C C01L C011 121.6(2) . . ?
N00C C01L C016 120.3(2) . . ?
C011 C01L C016 118.1(2) . . ?
C00Q C01M C01C 119.6(2) . . ?
C01I C01M C00Q 120.0(2) . . ?
C01I C01M C01C 120.4(2) . . ?
C00Q C01N C02L 121.0(3) . . ?
C026 C01N C00Q 117.4(3) . . ?
C026 C01N C02L 121.5(2) . . ?
N00G C01O C00N 121.6(2) . . ?
N00G C01O C01H 119.6(2) . . ?
C00N C01O C01H 118.8(2) . . ?
N00B C01P N00H 126.5(2) . . ?
N00B C01P C01S 117.0(2) . . ?
N00H C01P C01S 116.4(2) . . ?
N00L C01Q C00T 121.8(2) . . ?
N00L C01Q C019 120.4(2) . . ?
C00T C01Q C019 117.8(2) . . ?
C023 C01R H01R 118.5 . . ?
C027 C01R H01R 118.5 . . ?
C027 C01R C023 123.0(3) . . ?
C01W C01S C01P 121.1(2) . . ?
C02A C01S C01P 118.6(2) . . ?
C02A C01S C01W 120.3(2) . . ?
C015 C01T C02D 120.6(2) . . ?
C02I C01T C015 117.4(2) . . ?
C02I C01T C02D 121.9(2) . . ?
C01B C01U H01U 119.6 . . ?
C029 C01U C01B 120.8(3) . . ?
C029 C01U H01U 119.6 . . ?
N00A C01V N00I 126.9(2) . . ?
N00A C01V C01E 116.8(2) . . ?
N00I C01V C01E 116.3(2) . . ?
C01S C01W H01W 119.9 . . ?
C023 C01W C01S 120.2(3) . . ?
C023 C01W H01W 119.9 . . ?
C01Y C01X C02B 119.8(3) . . ?
C021 C01X C01Y 117.3(2) . . ?
C021 C01X C02B 122.8(2) . . ?
C01E C01Y C01X 120.6(3) . . ?
C01E C01Y H01Y 119.7 . . ?
C01X C01Y H01Y 119.7 . . ?
C020 C01Z H01Z 118.9 . . ?
C02J C01Z H01Z 118.9 . . ?
C02J C01Z C020 122.1(3) . . ?
C01Z C020 C02U 122.7(2) . . ?
C02F C020 C01Z 117.8(3) . . ?
C02F C020 C02U 119.5(3) . . ?
C01J C021 H021 118.2 . . ?
C01X C021 C01J 123.6(2) . . ?
C01X C021 H021 118.2 . . ?
C01B C022 H022 119.7 . . ?
C01B C022 C02G 120.6(2) . . ?
C02G C022 H022 119.7 . . ?
C01R C023 C02K 119.5(2) . . ?
C01W C023 C01R 117.8(2) . . ?
C01W C023 C02K 122.7(2) . . ?
C01D C024 C02H 122.8(2) . . ?
C01D C024 C02I 118.2(2) . . ?
C02I C024 C02H 118.9(2) . . ?
C01I C025 C02Z 121.1(3) . . ?
C026 C025 C01I 117.4(3) . . ?
C026 C025 C02Z 121.4(3) . . ?
C01N C026 C025 123.7(3) . . ?
C01N C026 H026 118.2 . . ?
C025 C026 H026 118.2 . . ?
C01R C027 C02X 119.7(3) . . ?
C02A C027 C01R 117.9(3) . . ?
C02A C027 C02X 122.4(3) . . ?
H02A C028 H02B 109.5 . . ?
H02A C028 H02C 109.5 . . ?
H02B C028 H02C 109.5 . . ?
C02H C028 H02A 109.5 . . ?
C02H C028 H02B 109.5 . . ?
C02H C028 H02C 109.5 . . ?
C01U C029 C02M 117.6(3) . . ?
C01U C029 C02T 121.2(3) . . ?
C02M C029 C02T 121.2(2) . . ?
C01S C02A H02D 119.6 . . ?
C027 C02A C01S 120.8(3) . . ?
C027 C02A H02D 119.6 . . ?
C01X C02B C02S 109.1(3) . . ?
C036 C02B C01X 112.6(3) . . ?
C036 C02B C02S 106.9(3) . . ?
C03A C02B C01X 109.2(3) . . ?
C03A C02B C02S 108.4(3) . . ?
C03A C02B C036 110.5(3) . . ?
H02E C02C H02F 109.5 . . ?
H02E C02C H02G 109.5 . . ?
H02F C02C H02G 109.5 . . ?
C02H C02C H02E 109.5 . . ?
C02H C02C H02F 109.5 . . ?
C02H C02C H02G 109.5 . . ?
C01T C02D C030 107.9(3) . . ?
C01T C02D C039 112.6(3) . . ?
C02W C02D C01T 110.6(2) . . ?
C02W C02D C030 109.7(3) . . ?
C02W C02D C039 108.2(3) . . ?
C030 C02D C039 107.8(3) . . ?
C014 C02E H02H 119.8 . . ?
C02J C02E C014 120.4(3) . . ?
C02J C02E H02H 119.8 . . ?
C014 C02F H02I 119.3 . . ?
C020 C02F C014 121.4(3) . . ?
C020 C02F H02I 119.3 . . ?
C022 C02G C02N 119.7(3) . . ?
C02M C02G C022 118.0(3) . . ?
C02M C02G C02N 122.4(2) . . ?
C024 C02H C02C 108.0(2) . . ?
C024 C02H C02O 109.4(2) . . ?
C028 C02H C024 112.1(2) . . ?
C028 C02H C02C 108.1(3) . . ?
C028 C02H C02O 108.9(2) . . ?
C02C C02H C02O 110.3(2) . . ?
C01T C02I C024 123.0(2) . . ?
C01T C02I H02J 118.5 . . ?
C024 C02I H02J 118.5 . . ?
C01Z C02J C038 121.0(3) . . ?
C02E C02J C01Z 118.7(3) . . ?
C02E C02J C038 120.4(3) . . ?
C023 C02K C03I 108.6(3) . . ?
C023 C02K C2 108.9(7) . . ?
C023 C02K C4AA 106.5(7) . . ?
C023 C02K C3AA 115.3(8) . . ?
C03D C02K C023 112.0(2) . . ?
C03D C02K C03I 108.2(4) . . ?
C03D C02K C03M 109.1(4) . . ?
C03D C02K C2 52.7(7) . . ?
C03D C02K C4AA 55.3(9) . . ?
C03D C02K C3AA 132.6(8) . . ?
C03I C02K C4AA 144.9(7) . . ?
C03M C02K C023 110.4(3) . . ?
C03M C02K C03I 108.4(4) . . ?
C03M C02K C2 140.7(8) . . ?
C03M C02K C4AA 59.8(9) . . ?
C03M C02K C3AA 53.5(10) . . ?
C2 C02K C03I 59.2(7) . . ?
C2 C02K C4AA 107.0(11) . . ?
C3AA C02K C03I 56.1(10) . . ?
C3AA C02K C2 109.5(11) . . ?
C3AA C02K C4AA 109.4(13) . . ?
C02V C02L C01N 110.8(3) . . ?
C02V C02L C03H 109.3(4) . . ?
C034 C02L C01N 111.9(3) . . ?
C034 C02L C02V 106.7(3) . . ?
C034 C02L C03H 109.4(4) . . ?
C03H C02L C01N 108.7(3) . . ?
C029 C02M H02M 118.5 . . ?
C02G C02M C029 123.0(3) . . ?
C02G C02M H02M 118.5 . . ?
C02Y C02N C02G 109.3(3) . . ?
C02Y C02N C032 109.3(3) . . ?
C031 C02N C02G 112.3(3) . . ?
C031 C02N C02Y 109.0(3) . . ?
C031 C02N C032 108.2(3) . . ?
C032 C02N C02G 108.7(3) . . ?
C02H C02O H02K 109.5 . . ?
C02H C02O H02L 109.5 . . ?
C02H C02O H02N 109.5 . . ?
H02K C02O H02L 109.5 . . ?
H02K C02O H02N 109.5 . . ?
H02L C02O H02N 109.5 . . ?
C01J C02P C033 112.6(3) . . ?
C01J C02P C03E 110.5(3) . . ?
C01J C02P C03F 107.5(3) . . ?
C033 C02P C03F 107.4(3) . . ?
C03E C02P C033 108.5(3) . . ?
C03E C02P C03F 110.4(3) . . ?
H02O C02Q H02P 109.5 . . ?
H02O C02Q H02Q 109.5 . . ?
H02P C02Q H02Q 109.5 . . ?
C02U C02Q H02O 109.5 . . ?
C02U C02Q H02P 109.5 . . ?
C02U C02Q H02Q 109.5 . . ?
H02R C02R H02S 109.5 . . ?
H02R C02R H02T 109.5 . . ?
H02S C02R H02T 109.5 . . ?
C02Z C02R H02R 109.5 . . ?
C02Z C02R H02S 109.5 . . ?
C02Z C02R H02T 109.5 . . ?
C02B C02S H02U 109.5 . . ?
C02B C02S H02V 109.5 . . ?
C02B C02S H02W 109.5 . . ?
H02U C02S H02V 109.5 . . ?
H02U C02S H02W 109.5 . . ?
H02V C02S H02W 109.5 . . ?
C029 C02T C3 104.3(5) . . ?
C029 C02T C1AA 107.7(6) . . ?
C037 C02T C029 111.8(3) . . ?
C037 C02T C3 97.2(7) . . ?
C037 C02T C1AA 95.6(6) . . ?
C03Q C02T C029 113.8(6) . . ?
C03Q C02T C037 119.8(7) . . ?
C03Q C02T C3 107.2(9) . . ?
C2AA C02T C029 112.8(6) . . ?
C2AA C02T C037 117.5(8) . . ?
C2AA C02T C1AA 109.6(8) . . ?
C02Q C02U C020 113.3(3) . . ?
C02Q C02U C035 107.4(3) . . ?
C035 C02U C020 108.9(3) . . ?
C03B C02U C020 108.7(3) . . ?
C03B C02U C02Q 108.9(3) . . ?
C03B C02U C035 109.6(4) . . ?
C02L C02V H02X 109.5 . . ?
C02L C02V H02Y 109.5 . . ?
C02L C02V H 109.5 . . ?
H02X C02V H02Y 109.5 . . ?
H02X C02V H 109.5 . . ?
H02Y C02V H 109.5 . . ?
C02D C02W H02Z 109.5 . . ?
C02D C02W HA 109.5 . . ?
C02D C02W HB 109.5 . . ?
H02Z C02W HA 109.5 . . ?
H02Z C02W HB 109.5 . . ?
HA C02W HB 109.5 . . ?
C027 C02X C03O 108.6(3) . . ?
C027 C02X C5AA 98.8(8) . . ?
C027 C02X C6AA 109.7(10) . . ?
C03J C02X C027 112.1(3) . . ?
C03J C02X C03O 104.8(4) . . ?
C03J C02X C5AA 76.1(9) . . ?
C03J C02X C6AA 138.1(10) . . ?
C03N C02X C027 110.0(3) . . ?
C03N C02X C03J 109.6(4) . . ?
C03N C02X C03O 111.6(5) . . ?
C03N C02X C5AA 43.7(7) . . ?
C03N C02X C6AA 56.8(13) . . ?
C03O C02X C5AA 149.5(7) . . ?
C03O C02X C6AA 58.0(14) . . ?
C6AA C02X C5AA 100.5(16) . . ?
C17 C02X C027 113.0(14) . . ?
C17 C02X C03J 44.5(11) . . ?
C17 C02X C03N 136.0(14) . . ?
C17 C02X C03O 62.2(11) . . ?
C17 C02X C5AA 119.1(15) . . ?
C17 C02X C6AA 114.1(17) . . ?
C02N C02Y H02 109.5 . . ?
C02N C02Y HC 109.5 . . ?
C02N C02Y HD 109.5 . . ?
H02 C02Y HC 109.5 . . ?
H02 C02Y HD 109.5 . . ?
HC C02Y HD 109.5 . . ?
C025 C02Z H0AA 104.5 . . ?
C025 C02Z C0AA 104.7(5) . . ?
C025 C02Z C13 107.7(5) . . ?
C02R C02Z C025 112.4(3) . . ?
C02R C02Z H0AA 104.5 . . ?
C02R C02Z C0AA 97.6(5) . . ?
C02R C02Z C13 101.4(5) . . ?
C6 C02Z C025 109.6(5) . . ?
C6 C02Z C02R 119.7(6) . . ?
C6 C02Z H0AA 104.5 . . ?
C13 C02Z C0AA 132.2(9) . . ?
C13A C02Z C025 117.1(8) . . ?
C13A C02Z C02R 124.4(12) . . ?
C02D C030 H03A 109.5 . . ?
C02D C030 H03B 109.5 . . ?
C02D C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
C02N C031 H03D 109.5 . . ?
C02N C031 H03E 109.5 . . ?
C02N C031 H03F 109.5 . . ?
H03D C031 H03E 109.5 . . ?
H03D C031 H03F 109.5 . . ?
H03E C031 H03F 109.5 . . ?
C02N C032 H03G 109.5 . . ?
C02N C032 H03H 109.5 . . ?
C02N C032 H03I 109.5 . . ?
H03G C032 H03H 109.5 . . ?
H03G C032 H03I 109.5 . . ?
H03H C032 H03I 109.5 . . ?
C02P C033 H03J 109.5 . . ?
C02P C033 H03K 109.5 . . ?
C02P C033 H03L 109.5 . . ?
H03J C033 H03K 109.5 . . ?
H03J C033 H03L 109.5 . . ?
H03K C033 H03L 109.5 . . ?
C02L C034 H03M 109.5 . . ?
C02L C034 H03N 109.5 . . ?
C02L C034 H03O 109.5 . . ?
H03M C034 H03N 109.5 . . ?
H03M C034 H03O 109.5 . . ?
H03N C034 H03O 109.5 . . ?
C02U C035 H03P 109.5 . . ?
C02U C035 H03Q 109.5 . . ?
C02U C035 H03R 109.5 . . ?
H03P C035 H03Q 109.5 . . ?
H03P C035 H03R 109.5 . . ?
H03Q C035 H03R 109.5 . . ?
C02B C036 H03S 109.5 . . ?
C02B C036 H03T 109.5 . . ?
C02B C036 H03U 109.5 . . ?
H03S C036 H03T 109.5 . . ?
H03S C036 H03U 109.5 . . ?
H03T C036 H03U 109.5 . . ?
C02T C037 H03V 109.5 . . ?
C02T C037 H03W 109.5 . . ?
C02T C037 H03X 109.5 . . ?
H03V C037 H03W 109.5 . . ?
H03V C037 H03X 109.5 . . ?
H03W C037 H03X 109.5 . . ?
C02J C038 H038 114.5 . . ?
C02J C038 C9 105.7(4) . . ?
C02J C038 C4A 101.2(6) . . ?
C03G C038 C02J 113.4(4) . . ?
C03G C038 H038 114.5 . . ?
C03G C038 C9 105.9(4) . . ?
C03G C038 C4A 96.5(7) . . ?
C4 C038 C02J 116.0(4) . . ?
C4 C038 C03G 119.6(5) . . ?
C4 C038 C9 92.0(8) . . ?
C4A C038 H038 114.5 . . ?
C02D C039 H03Y 109.5 . . ?
C02D C039 HE 109.5 . . ?
C02D C039 HF 109.5 . . ?
H03Y C039 HE 109.5 . . ?
H03Y C039 HF 109.5 . . ?
HE C039 HF 109.5 . . ?
C02B C03A H03Z 109.5 . . ?
C02B C03A HG 109.5 . . ?
C02B C03A HH 109.5 . . ?
H03Z C03A HG 109.5 . . ?
H03Z C03A HH 109.5 . . ?
HG C03A HH 109.5 . . ?
C02U C03B H03 109.5 . . ?
C02U C03B HI 109.5 . . ?
C02U C03B HJ 109.5 . . ?
H03 C03B HI 109.5 . . ?
H03 C03B HJ 109.5 . . ?
HI C03B HJ 109.5 . . ?
Cl03 C03C Cl08 110.2(3) . . ?
Cl03 C03C H3BA 108.5 . . ?
Cl08 C03C H3BA 108.5 . . ?
Cl00 C03C Cl03 111.4(3) . . ?
Cl00 C03C Cl08 109.5(3) . . ?
Cl00 C03C H3BA 108.5 . . ?
C02K C03D H1AA 109.5 . . ?
C02K C03D HK 109.5 . . ?
C02K C03D HL 109.5 . . ?
H1AA C03D HK 109.5 . . ?
H1AA C03D HL 109.5 . . ?
HK C03D HL 109.5 . . ?
C2 C03D C02K 65.1(6) . . ?
C2 C03D C4AA 128.3(10) . . ?
C4AA C03D C02K 64.7(7) . . ?
C02P C03E H2AA 109.5 . . ?
C02P C03E HM 109.5 . . ?
C02P C03E HN 109.5 . . ?
H2AA C03E HM 109.5 . . ?
H2AA C03E HN 109.5 . . ?
HM C03E HN 109.5 . . ?
C02P C03F H3AA 109.5 . . ?
C02P C03F HO 109.5 . . ?
C02P C03F HP 109.5 . . ?
H3AA C03F HO 109.5 . . ?
H3AA C03F HP 109.5 . . ?
HO C03F HP 109.5 . . ?
C038 C03G H4AA 109.5 . . ?
C038 C03G HQ 109.5 . . ?
C038 C03G HR 109.5 . . ?
H4AA C03G HQ 109.5 . . ?
H4AA C03G HR 109.5 . . ?
HQ C03G HR 109.5 . . ?
C02L C03H H5AA 109.5 . . ?
C02L C03H HS 109.5 . . ?
C02L C03H HT 109.5 . . ?
H5AA C03H HS 109.5 . . ?
H5AA C03H HT 109.5 . . ?
HS C03H HT 109.5 . . ?
C02K C03I H6AA 109.5 . . ?
C02K C03I HU 109.5 . . ?
C02K C03I HV 109.5 . . ?
H6AA C03I HU 109.5 . . ?
H6AA C03I HV 109.5 . . ?
HU C03I HV 109.5 . . ?
C2 C03I C02K 60.3(5) . . ?
C3AA C03I C02K 61.3(7) . . ?
C3AA C03I C2 115.0(10) . . ?
C02X C03J H7AA 109.5 . . ?
C02X C03J HW 109.5 . . ?
C02X C03J HX 109.5 . . ?
H7AA C03J HW 109.5 . . ?
H7AA C03J HX 109.5 . . ?
HW C03J HX 109.5 . . ?
C17 C03J C02X 61(2) . . ?
Cl04 C03K Cl05 110.3(2) . . ?
Cl04 C03K Cl07 110.3(2) . . ?
Cl04 C03K H4BA 108.7 . . ?
Cl05 C03K H4BA 108.7 . . ?
Cl07 C03K Cl05 110.1(2) . . ?
Cl07 C03K H4BA 108.7 . . ?
Cl01 C03L Cl02 111.6(2) . . ?
Cl01 C03L H2BA 107.5 . . ?
Cl02 C03L H2BA 107.5 . . ?
Cl06 C03L Cl01 110.8(3) . . ?
Cl06 C03L Cl02 111.8(2) . . ?
Cl06 C03L H2BA 107.5 . . ?
C02K C03M H8AA 109.5 . . ?
C02K C03M HY 109.5 . . ?
C02K C03M HZ 109.5 . . ?
C02K C03M C4AA 62.1(6) . . ?
H8AA C03M HY 109.5 . . ?
H8AA C03M HZ 109.5 . . ?
HY C03M HZ 109.5 . . ?
C3AA C03M C02K 63.9(7) . . ?
C3AA C03M C4AA 121.1(10) . . ?
C02X C03N H9AA 109.5 . . ?
C02X C03N H5BA 109.5 . . ?
C02X C03N H6BA 109.5 . . ?
C02X C03N C6AA 68.7(12) . . ?
H9AA C03N H5BA 109.5 . . ?
H9AA C03N H6BA 109.5 . . ?
H5BA C03N H6BA 109.5 . . ?
C5AA C03N C02X 81.8(12) . . ?
C5AA C03N C6AA 150.4(18) . . ?
C02X C03O H0BA 109.5 . . ?
C02X C03O H7BA 109.5 . . ?
C02X C03O H8BA 109.5 . . ?
C02X C03O C6AA 65.7(13) . . ?
H0BA C03O H7BA 109.5 . . ?
H0BA C03O H8BA 109.5 . . ?
H7BA C03O H8BA 109.5 . . ?
C17 C03O C02X 53.7(14) . . ?
C17 C03O C6AA 114(2) . . ?
C02T C03Q H1BA 109.5 . . ?
C02T C03Q H9BA 109.5 . . ?
C02T C03Q H0CA 109.5 . . ?
H1BA C03Q H9BA 109.5 . . ?
H1BA C03Q H0CA 109.5 . . ?
H9BA C03Q H0CA 109.5 . . ?
C02T C3 H3A 109.5 . . ?
C02T C3 H3B 109.5 . . ?
C02T C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C038 C4 H4A 109.5 . . ?
C038 C4 H4B 109.5 . . ?
C038 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C02Z C6 H6A 109.5 . . ?
C02Z C6 H6B 109.5 . . ?
C02Z C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C038 C9 H9A 109.5 . . ?
C038 C9 H9B 109.5 . . ?
C038 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C038 C4A H4AB 109.5 . . ?
C038 C4A H4AC 109.5 . . ?
C038 C4A H4AD 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
H4AB C4A H4AD 109.5 . . ?
H4AC C4A H4AD 109.5 . . ?
C02Z C0AA H0AB 109.5 . . ?
C02Z C0AA H0AC 109.5 . . ?
C02Z C0AA H0AD 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
H0AB C0AA H0AD 109.5 . . ?
H0AC C0AA H0AD 109.5 . . ?
C02Z C13 H13A 109.5 . . ?
C02Z C13 H13B 109.5 . . ?
C02Z C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C02Z C13A H13D 109.5 . . ?
C02Z C13A H13E 109.5 . . ?
C02Z C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C02T C1AA H1AB 109.5 . . ?
C02T C1AA H1AC 109.5 . . ?
C02T C1AA H1AD 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H1AB C1AA H1AD 109.5 . . ?
H1AC C1AA H1AD 109.5 . . ?
C02T C2AA H2AB 109.5 . . ?
C02T C2AA H2AC 109.5 . . ?
C02T C2AA H2AD 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
H2AB C2AA H2AD 109.5 . . ?
H2AC C2AA H2AD 109.5 . . ?
C03D C2 C02K 62.2(6) . . ?
C03D C2 C03I 118.0(10) . . ?
C03I C2 C02K 60.4(6) . . ?
C03D C4AA C02K 60.1(6) . . ?
C03D C4AA C03M 111.9(10) . . ?
C03M C4AA C02K 58.1(6) . . ?
C03I C3AA C02K 62.6(7) . . ?
C03M C3AA C02K 62.6(8) . . ?
C03M C3AA C03I 123.7(10) . . ?
C02X C5AA H5AB 152.8 . . ?
C03N C5AA C02X 54.4(10) . . ?
C03N C5AA H5AB 152.8 . . ?
C03N C6AA C02X 54.6(11) . . ?
C03N C6AA C03O 108.0(18) . . ?
C03O C6AA C02X 56.4(10) . . ?
C02X C17 C03O 64.2(17) . . ?
C03J C17 C02X 74(2) . . ?
C03J C17 C03O 135(4) . . ?
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
Cl01 C03L 1.739(5) . ?
Cl02 C03L 1.753(4) . ?
Cl03 C03C 1.743(6) . ?
Cl04 C03K 1.740(5) . ?
Cl05 C03K 1.750(4) . ?
Cl06 C03L 1.737(4) . ?
Cl07 C03K 1.748(5) . ?
Cl08 C03C 1.755(5) . ?
Cl00 C03C 1.732(5) . ?
N00A C00M 1.342(3) . ?
N00A C01V 1.345(3) . ?
N00B C00U 1.335(3) . ?
N00B C01P 1.349(3) . ?
N00C C01K 1.348(3) . ?
N00C C01L 1.332(3) . ?
N00D C00O 1.333(3) . ?
N00D C01C 1.340(3) . ?
N00E C00S 1.338(3) . ?
N00E C01F 1.348(3) . ?
N00F C013 1.354(3) . ?
N00F C01H 1.331(3) . ?
N00G C01F 1.347(3) . ?
N00G C01O 1.336(3) . ?
N00H C018 1.329(3) . ?
N00H C01P 1.352(3) . ?
N00I C019 1.339(3) . ?
N00I C01V 1.351(3) . ?
N00J C01A 1.329(3) . ?
N00J C01K 1.347(3) . ?
N00K C016 1.338(3) . ?
N00K C01C 1.350(3) . ?
N00L C013 1.355(3) . ?
N00L C01Q 1.322(3) . ?
C00M C00O 1.471(3) . ?
C00M C00X 1.411(3) . ?
C00N C00S 1.414(3) . ?
C00N C01G 1.430(3) . ?
C00N C01O 1.406(3) . ?
C00O C00P 1.411(3) . ?
C00P C00R 1.435(3) . ?
C00P C016 1.402(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C01M 1.387(4) . ?
C00Q C01N 1.401(4) . ?
C00R C00W 1.400(3) . ?
C00R C012 1.397(3) . ?
C00S C00U 1.479(3) . ?
C00T C00V 1.423(3) . ?
C00T C01H 1.411(3) . ?
C00T C01Q 1.416(3) . ?
C00U C00Y 1.419(3) . ?
C00V C012 1.407(3) . ?
C00V C01G 1.405(3) . ?
C00W C00Z 1.409(3) . ?
C00W C011 1.427(3) . ?
C00X C012 1.428(3) . ?
C00X C019 1.402(3) . ?
C00Y C00Z 1.427(3) . ?
C00Y C018 1.406(4) . ?
C00Z C01G 1.399(3) . ?
C010 C015 1.386(4) . ?
C010 C01D 1.393(4) . ?
C010 C01F 1.487(3) . ?
C011 C01A 1.409(4) . ?
C011 C01L 1.415(3) . ?
C013 C01B 1.478(4) . ?
C014 C01K 1.482(4) . ?
C014 C02E 1.396(4) . ?
C014 C02F 1.390(4) . ?
C015 H015 0.9500 . ?
C015 C01T 1.404(4) . ?
C016 C01L 1.484(4) . ?
C017 H017 0.9500 . ?
C017 C01E 1.391(4) . ?
C017 C01J 1.383(4) . ?
C018 C01A 1.480(3) . ?
C019 C01Q 1.481(3) . ?
C01B C01U 1.397(4) . ?
C01B C022 1.391(4) . ?
C01C C01M 1.488(3) . ?
C01D H01D 0.9500 . ?
C01D C024 1.391(3) . ?
C01E C01V 1.481(3) . ?
C01E C01Y 1.395(4) . ?
C01H C01O 1.483(3) . ?
C01I H01I 0.9500 . ?
C01I C01M 1.386(4) . ?
C01I C025 1.400(4) . ?
C01J C021 1.409(4) . ?
C01J C02P 1.519(4) . ?
C01N C026 1.382(4) . ?
C01N C02L 1.530(4) . ?
C01P C01S 1.486(4) . ?
C01R H01R 0.9500 . ?
C01R C023 1.398(4) . ?
C01R C027 1.393(4) . ?
C01S C01W 1.396(4) . ?
C01S C02A 1.394(4) . ?
C01T C02D 1.532(4) . ?
C01T C02I 1.389(4) . ?
C01U H01U 0.9500 . ?
C01U C029 1.391(4) . ?
C01W H01W 0.9500 . ?
C01W C023 1.393(4) . ?
C01X C01Y 1.398(4) . ?
C01X C021 1.380(4) . ?
C01X C02B 1.534(4) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C01Z C020 1.395(4) . ?
C01Z C02J 1.394(4) . ?
C020 C02F 1.385(4) . ?
C020 C02U 1.533(4) . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C022 C02G 1.393(4) . ?
C023 C02K 1.529(4) . ?
C024 C02H 1.535(4) . ?
C024 C02I 1.392(4) . ?
C025 C026 1.384(4) . ?
C025 C02Z 1.531(4) . ?
C026 H026 0.9500 . ?
C027 C02A 1.384(4) . ?
C027 C02X 1.532(4) . ?
C028 H02A 0.9800 . ?
C028 H02B 0.9800 . ?
C028 H02C 0.9800 . ?
C028 C02H 1.529(4) . ?
C029 C02M 1.395(4) . ?
C029 C02T 1.535(4) . ?
C02A H02D 0.9500 . ?
C02B C02S 1.540(5) . ?
C02B C036 1.522(5) . ?
C02B C03A 1.519(5) . ?
C02C H02E 0.9800 . ?
C02C H02F 0.9800 . ?
C02C H02G 0.9800 . ?
C02C C02H 1.539(4) . ?
C02D C02W 1.528(5) . ?
C02D C030 1.534(5) . ?
C02D C039 1.536(4) . ?
C02E H02H 0.9500 . ?
C02E C02J 1.387(4) . ?
C02F H02I 0.9500 . ?
C02G C02M 1.392(4) . ?
C02G C02N 1.544(4) . ?
C02H C02O 1.539(4) . ?
C02I H02J 0.9500 . ?
C02J C038 1.545(5) . ?
C02K C03D 1.513(5) . ?
C02K C03I 1.553(5) . ?
C02K C03M 1.515(5) . ?
C02K C2 1.551(12) . ?
C02K C4AA 1.577(13) . ?
C02K C3AA 1.533(13) . ?
C02L C02V 1.527(5) . ?
C02L C034 1.525(4) . ?
C02L C03H 1.529(6) . ?
C02M H02M 0.9500 . ?
C02N C02Y 1.526(5) . ?
C02N C031 1.526(4) . ?
C02N C032 1.541(5) . ?
C02O H02K 0.9800 . ?
C02O H02L 0.9800 . ?
C02O H02N 0.9800 . ?
C02P C033 1.535(5) . ?
C02P C03E 1.521(5) . ?
C02P C03F 1.550(6) . ?
C02Q H02O 0.9800 . ?
C02Q H02P 0.9800 . ?
C02Q H02Q 0.9800 . ?
C02Q C02U 1.530(4) . ?
C02R H02R 0.9800 . ?
C02R H02S 0.9800 . ?
C02R H02T 0.9800 . ?
C02R C02Z 1.505(6) . ?
C02S H02U 0.9800 . ?
C02S H02V 0.9800 . ?
C02S H02W 0.9800 . ?
C02T C037 1.511(6) . ?
C02T C03Q 1.487(15) . ?
C02T C3 1.600(14) . ?
C02T C1AA 1.599(17) . ?
C02T C2AA 1.452(14) . ?
C02U C035 1.532(5) . ?
C02U C03B 1.517(5) . ?
C02V H02X 0.9800 . ?
C02V H02Y 0.9800 . ?
C02V H 0.9800 . ?
C02W H02Z 0.9800 . ?
C02W HA 0.9800 . ?
C02W HB 0.9800 . ?
C02X C03J 1.527(5) . ?
C02X C03N 1.484(7) . ?
C02X C03O 1.550(7) . ?
C02X C5AA 1.81(3) . ?
C02X C6AA 1.70(3) . ?
C02X C17 1.39(4) . ?
C02Y H02 0.9800 . ?
C02Y HC 0.9800 . ?
C02Y HD 0.9800 . ?
C02Z H0AA 1.0000 . ?
C02Z C6 1.423(12) . ?
C02Z C0AA 1.712(14) . ?
C02Z C13 1.636(10) . ?
C02Z C13A 1.466(15) . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C031 H03D 0.9800 . ?
C031 H03E 0.9800 . ?
C031 H03F 0.9800 . ?
C032 H03G 0.9800 . ?
C032 H03H 0.9800 . ?
C032 H03I 0.9800 . ?
C033 H03J 0.9800 . ?
C033 H03K 0.9800 . ?
C033 H03L 0.9800 . ?
C034 H03M 0.9800 . ?
C034 H03N 0.9800 . ?
C034 H03O 0.9800 . ?
C035 H03P 0.9800 . ?
C035 H03Q 0.9800 . ?
C035 H03R 0.9800 . ?
C036 H03S 0.9800 . ?
C036 H03T 0.9800 . ?
C036 H03U 0.9800 . ?
C037 H03V 0.9800 . ?
C037 H03W 0.9800 . ?
C037 H03X 0.9800 . ?
C038 H038 1.0000 . ?
C038 C03G 1.494(5) . ?
C038 C4 1.473(8) . ?
C038 C9 1.606(10) . ?
C038 C4A 1.726(17) . ?
C039 H03Y 0.9800 . ?
C039 HE 0.9800 . ?
C039 HF 0.9800 . ?
C03A H03Z 0.9800 . ?
C03A HG 0.9800 . ?
C03A HH 0.9800 . ?
C03B H03 0.9800 . ?
C03B HI 0.9800 . ?
C03B HJ 0.9800 . ?
C03C H3BA 1.0000 . ?
C03D H1AA 0.9800 . ?
C03D HK 0.9800 . ?
C03D HL 0.9800 . ?
C03D C2 1.361(18) . ?
C03D C4AA 1.43(2) . ?
C03E H2AA 0.9800 . ?
C03E HM 0.9800 . ?
C03E HN 0.9800 . ?
C03F H3AA 0.9800 . ?
C03F HO 0.9800 . ?
C03F HP 0.9800 . ?
C03G H4AA 0.9800 . ?
C03G HQ 0.9800 . ?
C03G HR 0.9800 . ?
C03H H5AA 0.9800 . ?
C03H HS 0.9800 . ?
C03H HT 0.9800 . ?
C03I H6AA 0.9800 . ?
C03I HU 0.9800 . ?
C03I HV 0.9800 . ?
C03I C2 1.534(19) . ?
C03I C3AA 1.45(2) . ?
C03J H7AA 0.9800 . ?
C03J HW 0.9800 . ?
C03J HX 0.9800 . ?
C03J C17 1.11(3) . ?
C03K H4BA 1.0000 . ?
C03L H2BA 1.0000 . ?
C03M H8AA 0.9800 . ?
C03M HY 0.9800 . ?
C03M HZ 0.9800 . ?
C03M C4AA 1.54(2) . ?
C03M C3AA 1.37(2) . ?
C03N H9AA 0.9800 . ?
C03N H5BA 0.9800 . ?
C03N H6BA 0.9800 . ?
C03N C5AA 1.26(2) . ?
C03N C6AA 1.52(4) . ?
C03O H0BA 0.9800 . ?
C03O H7BA 0.9800 . ?
C03O H8BA 0.9800 . ?
C03O C6AA 1.58(4) . ?
C03O C17 1.52(3) . ?
C03Q H1BA 0.9800 . ?
C03Q H9BA 0.9800 . ?
C03Q H0CA 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4A H4AD 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA H0AD 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C1AA H1AD 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C2AA H2AD 0.9800 . ?
C5AA H5AB 0.9500 . ?
