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#$Date: 2024-08-05 20:23:59 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293688 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/33/7133318.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_7133318
loop_
_publ_author_name
'Wang, Yuxiang'
'Liao, Qi'
'Feng, Yabin'
'Wang, Yiran'
'Li, Yunzhi'
'Meng, Qi'
_publ_section_title
;
 Synthesis and resolution of multi-chiral carbonyl-N embedded
 hetero[7]helicenes for efficient circularly polarized luminescence.
;
_journal_issue                   63
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8292
_journal_page_last               8295
_journal_paper_doi               10.1039/d4cc02747g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C52 H26 N2 O4, 2(C6 H14)'
_chemical_formula_sum            'C64 H54 N2 O4'
_chemical_formula_weight         915.09
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-03
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-12-14 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.1642(13)
_cell_length_b                   13.1642(13)
_cell_length_c                   48.250(6)
_cell_measurement_reflns_used    7144
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.090
_cell_measurement_theta_min      2.311
_cell_volume                     7241.3(14)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_av_unetI/netI     0.1497
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            33338
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.190
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1169 before and 0.0597 after correction.
The Ratio of minimum to maximum transmission is 0.8994.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 1667 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.8(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         9239
_refine_ls_number_restraints     888
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0754
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.2032
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    0.908
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                5185
_reflns_number_total             9239
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02747g2.cif
_cod_data_source_block           tm2_0m
_cod_depositor_comments
'Adding full bibliography for 7133317--7133318.cif.'
_cod_original_cell_volume        7241.3(17)
_cod_database_code               7133318
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.997
_shelx_estimated_absorpt_t_min   0.991
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C67-C65 \\sim C65-C64 \\sim C64-C61 \\sim C61-C60 \\sim C57-C56 \\sim C58-C57
\\sim C55-C56 \\sim C54-C53
 \\sim C55-C54
 with sigma of 0.02
 C65-C69 \\sim C56-C58
 with sigma of 0.02
 C67-C64 \\sim C58-C56
 with sigma of 0.02
 C58-C56 \\sim C60-C64
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C64) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C53)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C64) \\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C67) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C54) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: H60D(0.5) H60E(0.5) H60F(0.5) H60A(0.5) H60B(0.5) H60C(0.5)
 C61(0.5) H61A(0.5) H61B(0.5) C64(0.5) H64A(0.5) H64B(0.5) C65(0.5) H65A(0.5)
 H65B(0.5) C69(0.5) H69A(0.5) H69B(0.5) H69C(0.5) C67(0.5) H67A(0.5) H67B(0.5)
 C62(0.5) H62A(0.5) H62B(0.5) C63(0.5) H63A(0.5) H63B(0.5) C68(0.5) H68A(0.5)
 H68B(0.5) C66(0.5) H66A(0.5) H66B(0.5) C72(0.5) H72A(0.5) H72B(0.5) H72C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C57(H57A,H57B), C54(H54A,H54B), C55(H55A,H55B), C61(H61A,
 H61B), C64(H64A,H64B), C65(H65A,H65B), C67(H67A,H67B), C62(H62A,H62B),
 C63(H63A,H63B), C68(H68A,H68B), C66(H66A,H66B)
6.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C5(H5), C3(H3), C4(H4), C32(H32), C13(H13), C29(H29), C45(H45),
 C51(H51), C42(H42), C31(H31), C50(H50), C23(H23), C39(H39), C11(H11), C46(H46),
  C24(H24), C48(H48), C36(H36), C47(H47), C22(H22), C37(H37), C12(H12),
 C41(H41), C30(H30), C38(H38)
6.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C58(H58A,H58B,H58C), C60(H60D,H60E,H60F), C60(H60A,H60B,
 H60C), C69(H69A,H69B,H69C), C72(H72A,H72B,H72C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -x+y, z+5/6'
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
O3 O 1.0054(4) 0.6306(4) 0.10945(10) 0.0231(11) Uani 1 1 d . U . . .
O2 O 1.0112(4) 0.4226(4) 0.11318(10) 0.0240(11) Uani 1 1 d . U . . .
N2 N 1.0549(5) 0.6711(5) 0.20837(12) 0.0218(13) Uani 1 1 d . U . . .
C14 C 1.0230(6) 0.6538(6) 0.15882(16) 0.0207(15) Uani 1 1 d . U . . .
O4 O 1.0426(5) 0.8234(4) 0.13541(11) 0.0358(14) Uani 1 1 d . U . . .
N1 N 0.9192(5) 0.4122(5) 0.20961(13) 0.0237(13) Uani 1 1 d . U . . .
C18 C 0.9723(5) 0.4782(6) 0.18620(15) 0.0184(14) Uani 1 1 d . U . . .
C10 C 1.1175(6) 0.5703(6) 0.24468(16) 0.0261(17) Uani 1 1 d . U . . .
H10 H 1.107973 0.507700 0.233144 0.031 Uiso 1 1 calc R U . . .
C16 C 1.0040(6) 0.4781(6) 0.13690(15) 0.0196(15) Uani 1 1 d . U . . .
C15 C 1.0132(6) 0.5867(6) 0.13504(16) 0.0240(16) Uani 1 1 d . U . . .
O1 O 1.0025(5) 0.2564(5) 0.14660(12) 0.0376(14) Uani 1 1 d . U . . .
C7 C 1.0695(6) 0.7817(6) 0.20733(17) 0.0231(15) Uani 1 1 d . U . . .
C5 C 1.1236(6) 0.9494(6) 0.23627(17) 0.0284(17) Uani 1 1 d . U . . .
H5 H 1.144808 0.988365 0.253671 0.034 Uiso 1 1 calc R U . . .
C44 C 1.1186(6) 0.5715(6) 0.04478(15) 0.0242(16) Uani 1 1 d . U . . .
C19 C 1.0163(6) 0.6003(6) 0.18463(15) 0.0209(15) Uani 1 1 d . U . . .
C1 C 1.0420(6) 0.7756(6) 0.15721(16) 0.0238(16) Uani 1 1 d . U . . .
C34 C 0.9282(6) 0.4483(6) 0.07200(16) 0.0246(16) Uani 1 1 d . U . . .
C25 C 0.8566(6) 0.2513(6) 0.23819(16) 0.0249(16) Uani 1 1 d . U . . .
C2 C 1.0589(6) 0.8360(6) 0.18391(16) 0.0243(16) Uani 1 1 d . U . . .
C21 C 0.9445(6) 0.2510(6) 0.19287(16) 0.0246(16) Uani 1 1 d . U . . .
C33 C 0.9143(6) 0.3841(6) 0.09544(16) 0.0244(16) Uani 1 1 d . U . . .
C3 C 1.0795(6) 0.9500(6) 0.18707(17) 0.0294(18) Uani 1 1 d . U . . .
H3 H 1.072279 0.990155 0.171516 0.035 Uiso 1 1 calc R U . . .
C52 C 1.0827(6) 0.6425(6) 0.08788(16) 0.0249(16) Uani 1 1 d . U . . .
C4 C 1.1103(6) 1.0054(6) 0.21259(17) 0.0265(17) Uani 1 1 d . U . . .
H4 H 1.122745 1.082726 0.214258 0.032 Uiso 1 1 calc R U . . .
C6 C 1.1051(6) 0.8373(6) 0.23348(16) 0.0236(16) Uani 1 1 d . U . . .
C20 C 0.9800(6) 0.3045(6) 0.16594(17) 0.0253(16) Uani 1 1 d . U . . .
C32 C 0.7591(6) 0.3252(6) 0.27424(17) 0.0315(18) Uani 1 1 d . U . . .
H32 H 0.736221 0.262619 0.287049 0.038 Uiso 1 1 calc R U . . .
C35 C 0.8297(6) 0.4081(7) 0.05361(16) 0.0276(17) Uani 1 1 d . U . . .
C13 C 1.1564(6) 0.7626(6) 0.27849(16) 0.0263(17) Uani 1 1 d . U . . .
H13 H 1.170531 0.827241 0.289892 0.032 Uiso 1 1 calc R U . . .
C17 C 0.9849(6) 0.4204(6) 0.16245(16) 0.0228(15) Uani 1 1 d . U . . .
C26 C 0.9114(6) 0.3033(6) 0.21291(16) 0.0256(16) Uani 1 1 d . U . . .
C29 C 0.8249(6) 0.5116(6) 0.23602(16) 0.0285(17) Uani 1 1 d . U . . .
H29 H 0.845248 0.573057 0.223040 0.034 Uiso 1 1 calc R U . . .
C45 C 1.0891(7) 0.4837(7) 0.02480(16) 0.0296(17) Uani 1 1 d . U . . .
H45 H 1.016137 0.412585 0.026012 0.036 Uiso 1 1 calc R U . . .
C28 C 0.8562(6) 0.4257(6) 0.23205(16) 0.0238(16) Uani 1 1 d . U . . .
C51 C 1.1902(6) 0.7470(7) 0.08620(17) 0.0319(18) Uani 1 1 d . U . . .
H51 H 1.213340 0.805326 0.100154 0.038 Uiso 1 1 calc R U . . .
C42 C 0.8118(6) 0.2802(7) 0.10193(17) 0.0317(18) Uani 1 1 d . U . . .
H42 H 0.807060 0.238109 0.118325 0.038 Uiso 1 1 calc R U . . .
C31 C 0.7310(7) 0.4103(7) 0.27878(18) 0.0335(19) Uani 1 1 d . U . . .
H31 H 0.689077 0.407302 0.295078 0.040 Uiso 1 1 calc R U . . .
C50 C 1.2615(7) 0.7631(6) 0.06386(17) 0.0303(18) Uani 1 1 d . U . . .
H50 H 1.334509 0.833952 0.062282 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8825(7) 0.0907(7) 0.22560(17) 0.0334(19) Uani 1 1 d . U . . .
H23 H 0.875449 0.017245 0.230181 0.040 Uiso 1 1 calc R U . . .
C39 C 0.6274(7) 0.2641(8) 0.0419(2) 0.046(2) Uani 1 1 d . U . . .
H39 H 0.556676 0.193655 0.045975 0.055 Uiso 1 1 calc R U . . .
C11 C 1.1546(6) 0.5800(7) 0.27178(17) 0.0314(18) Uani 1 1 d . U . . .
H11 H 1.168736 0.521446 0.279246 0.038 Uiso 1 1 calc R U . . .
C8 C 1.1191(6) 0.7559(6) 0.25116(15) 0.0240(16) Uani 1 1 d . U . . .
C9 C 1.0945(6) 0.6566(6) 0.23499(16) 0.0223(15) Uani 1 1 d . U . . .
C49 C 1.2282(6) 0.6768(6) 0.04339(17) 0.0293(17) Uani 1 1 d . U . . .
C46 C 1.1646(7) 0.4998(7) 0.00356(17) 0.0329(19) Uani 1 1 d . U . . .
H46 H 1.143519 0.439442 -0.009786 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8431(6) 0.1442(6) 0.24466(18) 0.0305(18) Uani 1 1 d . U . . .
H24 H 0.807826 0.106735 0.261655 0.037 Uiso 1 1 calc R U . . .
C27 C 0.8216(6) 0.3315(6) 0.25060(16) 0.0262(16) Uani 1 1 d . U . . .
C48 C 1.3029(7) 0.6900(7) 0.02057(17) 0.0332(18) Uani 1 1 d . U . . .
H48 H 1.375923 0.760622 0.018754 0.040 Uiso 1 1 calc R U . . .
C40 C 0.7245(6) 0.3040(7) 0.06001(18) 0.0340(18) Uani 1 1 d . U . . .
C36 C 0.8347(7) 0.4732(7) 0.02936(17) 0.0325(18) Uani 1 1 d . U . . .
H36 H 0.903932 0.545105 0.025260 0.039 Uiso 1 1 calc R U . . .
C47 C 1.2715(7) 0.6028(7) 0.00118(18) 0.037(2) Uani 1 1 d . U . . .
H47 H 1.322781 0.613067 -0.013765 0.044 Uiso 1 1 calc R U . . .
C22 C 0.9309(6) 0.1416(6) 0.20045(18) 0.0321(18) Uani 1 1 d . U . . .
H22 H 0.955585 0.102170 0.188028 0.038 Uiso 1 1 calc R U . . .
C37 C 0.7393(8) 0.4314(8) 0.01200(19) 0.043(2) Uani 1 1 d . U . . .
H37 H 0.743704 0.473317 -0.004415 0.051 Uiso 1 1 calc R U . . .
C12 C 1.1721(6) 0.6745(7) 0.28856(17) 0.0313(18) Uani 1 1 d . U . . .
H12 H 1.195360 0.677204 0.307313 0.038 Uiso 1 1 calc R U . . .
C43 C 1.0426(6) 0.5558(6) 0.06760(16) 0.0253(16) Uani 1 1 d . U . . .
C41 C 0.7179(7) 0.2399(7) 0.08423(18) 0.0353(19) Uani 1 1 d . U . . .
H41 H 0.647960 0.168611 0.088228 0.042 Uiso 1 1 calc R U . . .
C30 C 0.7626(6) 0.5022(6) 0.25992(17) 0.0303(18) Uani 1 1 d . U . . .
H30 H 0.740730 0.559560 0.263618 0.036 Uiso 1 1 calc R U . . .
C38 C 0.6344(8) 0.3264(9) 0.0185(2) 0.047(2) Uani 1 1 d . U . . .
H38 H 0.568528 0.298876 0.006489 0.057 Uiso 1 1 calc R U . . .
C56 C 1.3208(10) 1.1950(10) 0.1473(3) 0.089(4) Uani 1 1 d D U . . .
H56A H 1.405909 1.252495 0.147365 0.107 Uiso 1 1 calc R U . . .
H56B H 1.305530 1.139416 0.162643 0.107 Uiso 1 1 calc R U . . .
C53 C 1.3782(15) 0.9969(14) 0.1332(4) 0.138(6) Uani 1 1 d D U . . .
H53A H 1.434060 0.974792 0.125903 0.206 Uiso 1 1 calc R U . . .
H53B H 1.301834 0.926128 0.135970 0.206 Uiso 1 1 calc R U . . .
H53C H 1.407067 1.037800 0.150878 0.206 Uiso 1 1 calc R U . . .
C57 C 1.2571(11) 1.2598(11) 0.1535(3) 0.096(4) Uani 1 1 d D U . . .
H57A H 1.172232 1.202269 0.154914 0.115 Uiso 1 1 calc R U . . .
H57B H 1.267913 1.312343 0.137718 0.115 Uiso 1 1 calc R U . . .
C54 C 1.3656(11) 1.0766(10) 0.1128(3) 0.078(3) Uani 1 1 d D U . . .
H54A H 1.445180 1.141321 0.108213 0.093 Uiso 1 1 calc R U . . .
H54B H 1.331521 1.031560 0.095522 0.093 Uiso 1 1 calc R U . . .
C55 C 1.2935(11) 1.1293(11) 0.1213(3) 0.103(4) Uani 1 1 d D U . . .
H55A H 1.297943 1.182417 0.106211 0.123 Uiso 1 1 calc R U . . .
H55B H 1.210862 1.065112 0.122331 0.123 Uiso 1 1 calc R U . . .
C58 C 1.2948(16) 1.3317(14) 0.1795(4) 0.137(7) Uani 1 1 d D U . . .
H58A H 1.377541 1.392375 0.177981 0.206 Uiso 1 1 calc R U . . .
H58B H 1.284384 1.280935 0.195371 0.206 Uiso 1 1 calc R U . . .
H58C H 1.246961 1.368953 0.182182 0.206 Uiso 1 1 calc R U . . .
C60 C 0.8326(10) 0.9976(9) 0.1072(2) 0.071(3) Uani 1 1 d D U . . .
H60D H 0.783472 0.938447 0.093426 0.106 Uiso 0.5 1 calc R U P A 2
H60E H 0.906939 0.998248 0.109198 0.106 Uiso 0.5 1 calc R U P A 2
H60F H 0.848101 1.075039 0.101007 0.106 Uiso 0.5 1 calc R U P A 2
H60A H 0.850648 0.973308 0.089518 0.106 Uiso 0.5 1 calc R U P B 1
H60B H 0.903455 1.065675 0.114429 0.106 Uiso 0.5 1 calc R U P B 1
H60C H 0.771652 1.018592 0.104237 0.106 Uiso 0.5 1 calc R U P B 1
C61 C 0.7702(16) 0.9688(16) 0.1344(4) 0.044(4) Uani 0.5 1 d D U P C 2
H61A H 0.690927 0.957868 0.131475 0.053 Uiso 0.5 1 calc R U P C 2
H61B H 0.812917 1.036962 0.146929 0.053 Uiso 0.5 1 calc R U P C 2
C64 C 0.7572(19) 0.8609(17) 0.1490(4) 0.056(4) Uani 0.5 1 d D U P C 2
H64A H 0.702758 0.790791 0.138099 0.068 Uiso 0.5 1 calc R U P C 2
H64B H 0.834525 0.865212 0.149076 0.068 Uiso 0.5 1 calc R U P C 2
C65 C 0.713(2) 0.845(2) 0.1781(4) 0.063(5) Uani 0.5 1 d D U P C 2
H65A H 0.663278 0.879709 0.181540 0.076 Uiso 0.5 1 calc R U P C 2
H65B H 0.776945 0.872680 0.192036 0.076 Uiso 0.5 1 calc R U P C 2
C69 C 0.642(2) 0.631(2) 0.1962(6) 0.073(6) Uani 0.5 1 d . U P C 1
H69A H 0.650031 0.604906 0.177767 0.109 Uiso 0.5 1 calc R U P C 1
H69B H 0.558588 0.603622 0.199818 0.109 Uiso 0.5 1 calc R U P C 1
H69C H 0.671276 0.598298 0.210213 0.109 Uiso 0.5 1 calc R U P C 1
C67 C 0.711(2) 0.764(2) 0.1976(6) 0.093(6) Uani 0.5 1 d . U P C 1
H67A H 0.796288 0.793163 0.195578 0.112 Uiso 0.5 1 calc R U P C 1
H67B H 0.697898 0.792484 0.215484 0.112 Uiso 0.5 1 calc R U P C 1
C62 C 0.791(2) 0.901(2) 0.1270(5) 0.068(5) Uani 0.5 1 d . U P C 1
H62A H 0.739534 0.826449 0.117259 0.081 Uiso 0.5 1 calc R U P C 1
H62B H 0.858704 0.897339 0.134499 0.081 Uiso 0.5 1 calc R U P C 1
C63 C 0.726(2) 0.914(2) 0.1499(5) 0.075(6) Uani 0.5 1 d . U P C 1
H63A H 0.665142 0.928778 0.141868 0.090 Uiso 0.5 1 calc R U P C 1
H63B H 0.780626 0.985055 0.160395 0.090 Uiso 0.5 1 calc R U P C 1
C68 C 0.6393(19) 0.7036(19) 0.1757(5) 0.069(6) Uani 0.5 1 d . U P C 2
H68A H 0.558769 0.672650 0.182955 0.083 Uiso 0.5 1 calc R U P C 2
H68B H 0.634696 0.678320 0.156225 0.083 Uiso 0.5 1 calc R U P C 2
C66 C 0.663(2) 0.812(3) 0.1713(6) 0.082(6) Uani 0.5 1 d . U P C 1
H66A H 0.618608 0.741341 0.159556 0.099 Uiso 0.5 1 calc R U P C 1
H66B H 0.603206 0.826281 0.179895 0.099 Uiso 0.5 1 calc R U P C 1
C72 C 0.702(3) 0.664(3) 0.1922(7) 0.098(8) Uani 0.5 1 d . U P C 2
H72A H 0.675943 0.581431 0.187722 0.147 Uiso 0.5 1 calc R U P C 2
H72B H 0.688290 0.670305 0.211857 0.147 Uiso 0.5 1 calc R U P C 2
H72C H 0.786528 0.711576 0.188262 0.147 Uiso 0.5 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C15 O3 C52 120.3(5) . . ?
C16 O2 C33 113.8(5) . . ?
C7 N2 C19 119.2(6) . . ?
C7 N2 C9 107.9(6) . . ?
C19 N2 C9 132.7(6) . . ?
C15 C14 C1 122.8(7) . . ?
C19 C14 C15 116.2(6) . . ?
C19 C14 C1 121.0(7) . . ?
C18 N1 C26 119.6(6) . . ?
C18 N1 C28 133.2(6) . . ?
C26 N1 C28 107.0(6) . . ?
N1 C18 C19 123.3(6) . . ?
N1 C18 C17 118.5(6) . . ?
C19 C18 C17 118.2(6) . . ?
C11 C10 H10 121.5 . . ?
C11 C10 C9 117.0(7) . . ?
C9 C10 H10 121.5 . . ?
O2 C16 C17 118.8(6) . . ?
C15 C16 O2 120.0(6) . . ?
C15 C16 C17 121.2(6) . . ?
O3 C15 C14 117.7(6) . . ?
C16 C15 O3 120.3(7) . . ?
C16 C15 C14 122.0(7) . . ?
N2 C7 C2 125.7(7) . . ?
N2 C7 C6 110.5(6) . . ?
C2 C7 C6 123.7(6) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C6 C5 C4 118.5(7) . . ?
C45 C44 C49 120.0(7) . . ?
C45 C44 C43 121.6(7) . . ?
C49 C44 C43 118.3(7) . . ?
N2 C19 C14 118.6(6) . . ?
N2 C19 C18 121.2(6) . . ?
C18 C19 C14 120.2(7) . . ?
O4 C1 C14 123.4(7) . . ?
O4 C1 C2 120.9(6) . . ?
C2 C1 C14 115.7(6) . . ?
C33 C34 C35 117.8(7) . . ?
C33 C34 C43 117.9(7) . . ?
C35 C34 C43 124.3(7) . . ?
C26 C25 C27 105.7(6) . . ?
C24 C25 C26 118.1(7) . . ?
C24 C25 C27 136.1(7) . . ?
C7 C2 C1 117.6(6) . . ?
C7 C2 C3 116.9(7) . . ?
C3 C2 C1 125.0(7) . . ?
C26 C21 C20 119.7(6) . . ?
C26 C21 C22 114.8(7) . . ?
C22 C21 C20 125.4(7) . . ?
C34 C33 O2 117.7(6) . . ?
C34 C33 C42 123.8(7) . . ?
C42 C33 O2 118.4(7) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(7) . . ?
C4 C3 H3 119.6 . . ?
C51 C52 O3 118.1(6) . . ?
C43 C52 O3 118.2(6) . . ?
C43 C52 C51 123.3(7) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.5(7) . . ?
C3 C4 H4 119.2 . . ?
C7 C6 C8 105.9(6) . . ?
C5 C6 C7 118.4(7) . . ?
C5 C6 C8 135.6(7) . . ?
O1 C20 C21 122.0(6) . . ?
O1 C20 C17 122.1(7) . . ?
C21 C20 C17 115.9(6) . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C27 118.7(7) . . ?
C27 C32 H32 120.6 . . ?
C40 C35 C34 119.2(7) . . ?
C40 C35 C36 119.3(7) . . ?
C36 C35 C34 121.4(7) . . ?
C8 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C8 118.8(7) . . ?
C18 C17 C20 119.5(7) . . ?
C16 C17 C18 116.9(6) . . ?
C16 C17 C20 123.6(7) . . ?
N1 C26 C25 110.9(6) . . ?
C21 C26 N1 123.7(7) . . ?
C21 C26 C25 125.3(7) . . ?
C28 C29 H29 121.8 . . ?
C30 C29 H29 121.8 . . ?
C30 C29 C28 116.3(7) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(7) . . ?
C46 C45 H45 119.8 . . ?
C29 C28 N1 129.0(7) . . ?
C29 C28 C27 122.0(7) . . ?
C27 C28 N1 109.0(6) . . ?
C52 C51 H51 120.8 . . ?
C50 C51 C52 118.4(7) . . ?
C50 C51 H51 120.8 . . ?
C33 C42 H42 120.6 . . ?
C41 C42 C33 118.8(8) . . ?
C41 C42 H42 120.6 . . ?
C32 C31 H31 119.3 . . ?
C32 C31 C30 121.4(7) . . ?
C30 C31 H31 119.3 . . ?
C51 C50 H50 119.5 . . ?
C51 C50 C49 121.0(7) . . ?
C49 C50 H50 119.5 . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 121.9(7) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(9) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.5(7) . . ?
C12 C11 H11 119.3 . . ?
C13 C8 C6 132.8(7) . . ?
C13 C8 C9 119.4(7) . . ?
C9 C8 C6 107.7(6) . . ?
C10 C9 N2 130.6(7) . . ?
C10 C9 C8 121.7(7) . . ?
C8 C9 N2 107.5(6) . . ?
C44 C49 C48 117.3(7) . . ?
C50 C49 C44 120.9(7) . . ?
C50 C49 C48 121.9(7) . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.1(8) . . ?
C47 C46 H46 119.4 . . ?
C25 C24 C23 118.5(7) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C32 C27 C25 132.9(7) . . ?
C32 C27 C28 119.8(7) . . ?
C28 C27 C25 107.1(6) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 C49 121.5(7) . . ?
C47 C48 H48 119.3 . . ?
C35 C40 C39 119.3(8) . . ?
C35 C40 C41 119.8(7) . . ?
C41 C40 C39 120.9(8) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.9(8) . . ?
C37 C36 H36 120.0 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.6(7) . . ?
C48 C47 H47 120.2 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.1(7) . . ?
C23 C22 H22 119.4 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(9) . . ?
C38 C37 H37 119.8 . . ?
C13 C12 C11 121.3(8) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C44 C43 C34 123.5(6) . . ?
C52 C43 C44 118.1(6) . . ?
C52 C43 C34 118.1(7) . . ?
C42 C41 C40 120.5(7) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C29 C30 C31 121.7(7) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C39 C38 C37 120.4(8) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
H56A C56 H56B 107.2 . . ?
C57 C56 H56A 107.8 . . ?
C57 C56 H56B 107.8 . . ?
C55 C56 H56A 107.8 . . ?
C55 C56 H56B 107.8 . . ?
C55 C56 C57 117.9(13) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
C56 C57 H57A 108.5 . . ?
C56 C57 H57B 108.5 . . ?
C56 C57 C58 115.2(11) . . ?
H57A C57 H57B 107.5 . . ?
C58 C57 H57A 108.5 . . ?
C58 C57 H57B 108.5 . . ?
C53 C54 H54A 107.9 . . ?
C53 C54 H54B 107.9 . . ?
H54A C54 H54B 107.2 . . ?
C55 C54 C53 117.6(13) . . ?
C55 C54 H54A 107.9 . . ?
C55 C54 H54B 107.9 . . ?
C56 C55 C54 119.1(13) . . ?
C56 C55 H55A 107.5 . . ?
C56 C55 H55B 107.5 . . ?
C54 C55 H55A 107.5 . . ?
C54 C55 H55B 107.5 . . ?
H55A C55 H55B 107.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H60D C60 H60E 109.5 . . ?
H60D C60 H60F 109.5 . . ?
H60E C60 H60F 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60D 109.5 . . ?
C61 C60 H60E 109.5 . . ?
C61 C60 H60F 109.5 . . ?
C62 C60 H60A 109.5 . . ?
C62 C60 H60B 109.5 . . ?
C62 C60 H60C 109.5 . . ?
C60 C61 H61A 108.3 . . ?
C60 C61 H61B 108.3 . . ?
C60 C61 C64 115.8(15) . . ?
H61A C61 H61B 107.4 . . ?
C64 C61 H61A 108.3 . . ?
C64 C61 H61B 108.3 . . ?
C61 C64 H64A 108.5 . . ?
C61 C64 H64B 108.5 . . ?
H64A C64 H64B 107.5 . . ?
C65 C64 C61 115.1(19) . . ?
C65 C64 H64A 108.5 . . ?
C65 C64 H64B 108.5 . . ?
C64 C65 H65A 113.0 . . ?
C64 C65 H65B 113.0 . . ?
C64 C65 C68 93.8(16) . . ?
H65A C65 H65B 110.4 . . ?
C68 C65 H65A 113.0 . . ?
C68 C65 H65B 113.0 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
C69 C67 H67A 110.5 . . ?
C69 C67 H67B 110.5 . . ?
C69 C67 C66 106(2) . . ?
H67A C67 H67B 108.7 . . ?
C66 C67 H67A 110.5 . . ?
C66 C67 H67B 110.5 . . ?
C60 C62 H62A 109.0 . . ?
C60 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
C63 C62 C60 113(2) . . ?
C63 C62 H62A 109.0 . . ?
C63 C62 H62B 109.0 . . ?
C62 C63 H63A 107.5 . . ?
C62 C63 H63B 107.5 . . ?
C62 C63 C66 119(2) . . ?
H63A C63 H63B 107.0 . . ?
C66 C63 H63A 107.5 . . ?
C66 C63 H63B 107.5 . . ?
C65 C68 H68A 110.8 . . ?
C65 C68 H68B 110.8 . . ?
H68A C68 H68B 108.8 . . ?
C72 C68 C65 105(2) . . ?
C72 C68 H68A 110.8 . . ?
C72 C68 H68B 110.8 . . ?
C67 C66 H66A 103.9 . . ?
C67 C66 H66B 103.9 . . ?
C63 C66 C67 133(2) . . ?
C63 C66 H66A 103.9 . . ?
C63 C66 H66B 103.9 . . ?
H66A C66 H66B 105.4 . . ?
C68 C72 H72A 109.5 . . ?
C68 C72 H72B 109.5 . . ?
C68 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
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
O3 C15 1.388(9) . ?
O3 C52 1.408(9) . ?
O2 C16 1.386(8) . ?
O2 C33 1.404(8) . ?
N2 C7 1.372(8) . ?
N2 C19 1.401(9) . ?
N2 C9 1.435(9) . ?
C14 C15 1.414(10) . ?
C14 C19 1.411(10) . ?
C14 C1 1.496(9) . ?
O4 C1 1.224(9) . ?
N1 C18 1.383(9) . ?
N1 C26 1.394(9) . ?
N1 C28 1.428(9) . ?
C18 C19 1.413(9) . ?
C18 C17 1.430(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(11) . ?
C10 C9 1.393(10) . ?
C16 C15 1.376(10) . ?
C16 C17 1.403(10) . ?
O1 C20 1.243(9) . ?
C7 C2 1.381(10) . ?
C7 C6 1.416(11) . ?
C5 H5 0.9500 . ?
C5 C4 1.417(11) . ?
C5 C6 1.377(10) . ?
C44 C45 1.402(10) . ?
C44 C49 1.417(10) . ?
C44 C43 1.432(10) . ?
C1 C2 1.472(10) . ?
C34 C33 1.368(10) . ?
C34 C35 1.436(10) . ?
C34 C43 1.478(10) . ?
C25 C26 1.408(10) . ?
C25 C24 1.365(10) . ?
C25 C27 1.474(10) . ?
C2 C3 1.393(9) . ?
C21 C20 1.440(11) . ?
C21 C26 1.378(10) . ?
C21 C22 1.408(10) . ?
C33 C42 1.394(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(11) . ?
C52 C51 1.398(10) . ?
C52 C43 1.391(10) . ?
C4 H4 0.9500 . ?
C6 C8 1.451(10) . ?
C20 C17 1.504(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.363(10) . ?
C32 C27 1.384(11) . ?
C35 C40 1.412(11) . ?
C35 C36 1.432(11) . ?
C13 H13 0.9500 . ?
C13 C8 1.395(10) . ?
C13 C12 1.366(10) . ?
C29 H29 0.9500 . ?
C29 C28 1.397(10) . ?
C29 C30 1.384(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.369(10) . ?
C28 C27 1.408(10) . ?
C51 H51 0.9500 . ?
C51 C50 1.374(11) . ?
C42 H42 0.9500 . ?
C42 C41 1.372(11) . ?
C31 H31 0.9500 . ?
C31 C30 1.400(11) . ?
C50 H50 0.9500 . ?
C50 C49 1.401(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.406(11) . ?
C23 C22 1.379(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.416(11) . ?
C39 C38 1.372(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.403(11) . ?
C8 C9 1.415(10) . ?
C49 C48 1.428(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.387(11) . ?
C24 H24 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.374(11) . ?
C40 C41 1.418(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(11) . ?
C47 H47 0.9500 . ?
C22 H22 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.416(13) . ?
C12 H12 0.9500 . ?
C41 H41 0.9500 . ?
C30 H30 0.9500 . ?
C38 H38 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.496(13) . ?
C56 C55 1.462(14) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.507(14) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.499(15) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.487(14) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60D 0.9800 . ?
C60 H60E 0.9800 . ?
C60 H60F 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C61 1.496(16) . ?
C60 C62 1.46(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C64 1.516(18) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.494(19) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C68 1.61(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 C67 1.52(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C66 1.67(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.46(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C66 1.56(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C72 1.43(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
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
O3 C52 C51 C50 -174.5(7) . . . . ?
O3 C52 C43 C44 176.3(6) . . . . ?
O3 C52 C43 C34 -8.8(10) . . . . ?
O2 C16 C15 O3 13.3(10) . . . . ?
O2 C16 C15 C14 -170.9(6) . . . . ?
O2 C16 C17 C18 -177.0(6) . . . . ?
O2 C16 C17 C20 4.3(10) . . . . ?
O2 C33 C42 C41 -177.9(7) . . . . ?
N2 C7 C2 C1 -6.4(10) . . . . ?
N2 C7 C2 C3 -178.7(6) . . . . ?
N2 C7 C6 C5 -179.8(6) . . . . ?
N2 C7 C6 C8 3.3(8) . . . . ?
C14 C1 C2 C7 7.4(9) . . . . ?
C14 C1 C2 C3 179.0(6) . . . . ?
O4 C1 C2 C7 -173.4(7) . . . . ?
O4 C1 C2 C3 -1.7(11) . . . . ?
N1 C18 C19 N2 27.5(10) . . . . ?
N1 C18 C19 C14 -153.1(7) . . . . ?
N1 C18 C17 C16 160.6(6) . . . . ?
N1 C18 C17 C20 -20.7(9) . . . . ?
N1 C28 C27 C25 -4.4(8) . . . . ?
N1 C28 C27 C32 179.8(7) . . . . ?
C18 N1 C26 C25 178.9(6) . . . . ?
C18 N1 C26 C21 -6.1(10) . . . . ?
C18 N1 C28 C29 3.3(13) . . . . ?
C18 N1 C28 C27 -179.6(7) . . . . ?
C10 C11 C12 C13 -2.0(11) . . . . ?
C16 O2 C33 C34 103.8(7) . . . . ?
C16 O2 C33 C42 -79.3(8) . . . . ?
C15 O3 C52 C51 -88.1(8) . . . . ?
C15 O3 C52 C43 99.3(8) . . . . ?
C15 C14 C19 N2 163.8(6) . . . . ?
C15 C14 C19 C18 -15.7(9) . . . . ?
C15 C14 C1 O4 5.1(11) . . . . ?
C15 C14 C1 C2 -175.7(6) . . . . ?
C15 C16 C17 C18 1.7(10) . . . . ?
C15 C16 C17 C20 -176.9(6) . . . . ?
O1 C20 C17 C18 -172.4(7) . . . . ?
O1 C20 C17 C16 6.2(11) . . . . ?
C7 N2 C19 C14 16.4(9) . . . . ?
C7 N2 C19 C18 -164.1(6) . . . . ?
C7 N2 C9 C10 -167.4(7) . . . . ?
C7 N2 C9 C8 7.4(7) . . . . ?
C7 C2 C3 C4 0.7(10) . . . . ?
C7 C6 C8 C13 177.2(7) . . . . ?
C7 C6 C8 C9 1.5(7) . . . . ?
C5 C6 C8 C13 1.0(14) . . . . ?
C5 C6 C8 C9 -174.7(8) . . . . ?
C44 C45 C46 C47 -0.2(11) . . . . ?
C44 C49 C48 C47 -1.9(11) . . . . ?
C19 N2 C7 C2 -5.8(10) . . . . ?
C19 N2 C7 C6 178.1(6) . . . . ?
C19 N2 C9 C10 7.0(12) . . . . ?
C19 N2 C9 C8 -178.3(7) . . . . ?
C19 C14 C15 O3 172.5(6) . . . . ?
C19 C14 C15 C16 -3.4(10) . . . . ?
C19 C14 C1 O4 -176.2(7) . . . . ?
C19 C14 C1 C2 3.0(9) . . . . ?
C19 C18 C17 C16 -20.2(9) . . . . ?
C19 C18 C17 C20 158.5(6) . . . . ?
C1 C14 C15 O3 -8.7(10) . . . . ?
C1 C14 C15 C16 175.3(6) . . . . ?
C1 C14 C19 N2 -15.0(10) . . . . ?
C1 C14 C19 C18 165.5(6) . . . . ?
C1 C2 C3 C4 -171.0(7) . . . . ?
C34 C33 C42 C41 -1.2(11) . . . . ?
C34 C35 C40 C39 -179.9(7) . . . . ?
C34 C35 C40 C41 -0.7(11) . . . . ?
C34 C35 C36 C37 179.2(7) . . . . ?
C2 C7 C6 C5 4.0(10) . . . . ?
C2 C7 C6 C8 -172.9(6) . . . . ?
C2 C3 C4 C5 0.9(11) . . . . ?
C21 C20 C17 C18 9.2(9) . . . . ?
C21 C20 C17 C16 -172.2(6) . . . . ?
C33 O2 C16 C15 -69.7(8) . . . . ?
C33 O2 C16 C17 109.0(7) . . . . ?
C33 C34 C35 C40 -1.4(10) . . . . ?
C33 C34 C35 C36 176.8(7) . . . . ?
C33 C34 C43 C44 117.0(8) . . . . ?
C33 C34 C43 C52 -57.6(9) . . . . ?
C33 C42 C41 C40 -1.0(11) . . . . ?
C52 O3 C15 C14 127.1(7) . . . . ?
C52 O3 C15 C16 -56.9(9) . . . . ?
C52 C51 C50 C49 -0.6(11) . . . . ?
C4 C5 C6 C7 -2.3(10) . . . . ?
C4 C5 C6 C8 173.5(8) . . . . ?
C6 C7 C2 C1 169.1(7) . . . . ?
C6 C7 C2 C3 -3.2(10) . . . . ?
C6 C5 C4 C3 0.0(11) . . . . ?
C6 C8 C9 N2 -5.4(7) . . . . ?
C6 C8 C9 C10 170.0(6) . . . . ?
C20 C21 C26 N1 -5.7(11) . . . . ?
C20 C21 C26 C25 168.7(7) . . . . ?
C20 C21 C22 C23 -171.7(7) . . . . ?
C32 C31 C30 C29 -0.8(12) . . . . ?
C35 C34 C33 O2 179.1(6) . . . . ?
C35 C34 C33 C42 2.4(11) . . . . ?
C35 C34 C43 C44 -64.6(9) . . . . ?
C35 C34 C43 C52 120.8(8) . . . . ?
C35 C40 C41 C42 1.9(11) . . . . ?
C35 C36 C37 C38 2.2(11) . . . . ?
C13 C8 C9 N2 178.2(6) . . . . ?
C13 C8 C9 C10 -6.4(10) . . . . ?
C17 C18 C19 N2 -151.7(6) . . . . ?
C17 C18 C19 C14 27.8(9) . . . . ?
C17 C16 C15 O3 -165.4(6) . . . . ?
C17 C16 C15 C14 10.4(10) . . . . ?
C26 N1 C18 C19 -160.0(6) . . . . ?
C26 N1 C18 C17 19.1(9) . . . . ?
C26 N1 C28 C29 -170.5(7) . . . . ?
C26 N1 C28 C27 6.6(8) . . . . ?
C26 C25 C24 C23 -1.1(11) . . . . ?
C26 C25 C27 C32 175.6(8) . . . . ?
C26 C25 C27 C28 0.6(8) . . . . ?
C26 C21 C20 O1 -174.7(7) . . . . ?
C26 C21 C20 C17 3.7(10) . . . . ?
C26 C21 C22 C23 3.1(10) . . . . ?
C29 C28 C27 C25 172.9(7) . . . . ?
C29 C28 C27 C32 -2.9(11) . . . . ?
C45 C44 C49 C50 -177.0(7) . . . . ?
C45 C44 C49 C48 2.2(10) . . . . ?
C45 C44 C43 C34 -0.3(11) . . . . ?
C45 C44 C43 C52 174.3(7) . . . . ?
C45 C46 C47 C48 0.6(12) . . . . ?
C28 N1 C18 C19 26.8(11) . . . . ?
C28 N1 C18 C17 -154.0(7) . . . . ?
C28 N1 C26 C25 -6.3(8) . . . . ?
C28 N1 C26 C21 168.7(7) . . . . ?
C28 C29 C30 C31 -1.1(11) . . . . ?
C51 C52 C43 C44 4.1(11) . . . . ?
C51 C52 C43 C34 179.0(7) . . . . ?
C51 C50 C49 C44 1.6(11) . . . . ?
C51 C50 C49 C48 -177.6(7) . . . . ?
C31 C32 C27 C25 -173.6(8) . . . . ?
C31 C32 C27 C28 0.9(11) . . . . ?
C50 C49 C48 C47 177.3(7) . . . . ?
C39 C40 C41 C42 -178.9(8) . . . . ?
C11 C10 C9 N2 -179.7(7) . . . . ?
C11 C10 C9 C8 6.1(10) . . . . ?
C8 C13 C12 C11 1.8(11) . . . . ?
C9 N2 C7 C2 169.4(6) . . . . ?
C9 N2 C7 C6 -6.6(8) . . . . ?
C9 N2 C19 C14 -157.4(7) . . . . ?
C9 N2 C19 C18 22.1(11) . . . . ?
C9 C10 C11 C12 -2.0(10) . . . . ?
C49 C44 C45 C46 -1.2(11) . . . . ?
C49 C44 C43 C34 -177.6(6) . . . . ?
C49 C44 C43 C52 -3.0(10) . . . . ?
C49 C48 C47 C46 0.5(12) . . . . ?
C24 C25 C26 N1 -179.5(6) . . . . ?
C24 C25 C26 C21 5.5(11) . . . . ?
C24 C25 C27 C32 -0.5(15) . . . . ?
C24 C25 C27 C28 -175.5(8) . . . . ?
C24 C23 C22 C21 0.8(12) . . . . ?
C27 C25 C26 N1 3.6(8) . . . . ?
C27 C25 C26 C21 -171.4(7) . . . . ?
C27 C25 C24 C23 174.6(8) . . . . ?
C27 C32 C31 C30 0.9(12) . . . . ?
C40 C35 C36 C37 -2.6(11) . . . . ?
C40 C39 C38 C37 0.2(12) . . . . ?
C36 C35 C40 C39 1.9(11) . . . . ?
C36 C35 C40 C41 -178.9(7) . . . . ?
C36 C37 C38 C39 -1.0(12) . . . . ?
C22 C21 C20 O1 -0.2(11) . . . . ?
C22 C21 C20 C17 178.2(7) . . . . ?
C22 C21 C26 N1 179.3(6) . . . . ?
C22 C21 C26 C25 -6.4(11) . . . . ?
C22 C23 C24 C25 -1.8(12) . . . . ?
C12 C13 C8 C6 -173.0(7) . . . . ?
C12 C13 C8 C9 2.3(10) . . . . ?
C43 C44 C45 C46 -178.4(7) . . . . ?
C43 C44 C49 C50 0.3(10) . . . . ?
C43 C44 C49 C48 179.5(7) . . . . ?
C43 C34 C33 O2 -2.3(9) . . . . ?
C43 C34 C33 C42 -179.1(7) . . . . ?
C43 C34 C35 C40 -179.9(7) . . . . ?
C43 C34 C35 C36 -1.7(11) . . . . ?
C43 C52 C51 C50 -2.3(11) . . . . ?
C30 C29 C28 N1 179.6(7) . . . . ?
C30 C29 C28 C27 2.9(11) . . . . ?
C38 C39 C40 C35 -0.7(12) . . . . ?
C38 C39 C40 C41 -179.9(8) . . . . ?
C53 C54 C55 C56 54.1(17) . . . . ?
C57 C56 C55 C54 172.4(11) . . . . ?
C55 C56 C57 C58 -176.1(13) . . . . ?
C60 C61 C64 C65 170.2(18) . . . . ?
C60 C62 C63 C66 173(2) . . . . ?
C61 C64 C65 C68 144.8(18) . . . . ?
C64 C65 C68 C72 108(2) . . . . ?
C69 C67 C66 C63 -139(3) . . . . ?
C62 C63 C66 C67 76(4) . . . . ?
