#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:16:34 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288726 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/01/1570134.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_1570134
loop_
_publ_author_name
'Song, Xiu-Fang'
'Jiang, Chenglin'
'Li, Nengquan'
'Miao, Jingsheng'
'Li, Kai'
'Yang, Chuluo'
_publ_section_title
;
 Simultaneously enhancing the planarity and electron-donating capability
 of donors for through-space charge transfer TADF towards deep-red
 emission.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              12246
_journal_page_last               12254
_journal_paper_doi               10.1039/d3sc04264b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C H2 Cl2, C58 H42 N4 O3'
_chemical_formula_sum            'C59 H44 Cl2 N4 O3'
_chemical_formula_weight         927.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-30 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                103.388(8)
_cell_angle_beta                 108.096(9)
_cell_angle_gamma                95.332(8)
_cell_formula_units_Z            2
_cell_length_a                   11.9390(13)
_cell_length_b                   12.0965(11)
_cell_length_c                   17.2673(16)
_cell_measurement_reflns_used    4077
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.3563
_cell_measurement_theta_min      1.8340
_cell_volume                     2269.0(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -73.00   12.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -38.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
  2 omega  -36.00   63.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega  -21.00   69.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   77.0000   30.0000 90
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0049442000
_diffrn_orient_matrix_UB_12      0.0398053000
_diffrn_orient_matrix_UB_13      0.0387009000
_diffrn_orient_matrix_UB_21      -0.0518454000
_diffrn_orient_matrix_UB_22      -0.0327762000
_diffrn_orient_matrix_UB_23      0.0008332000
_diffrn_orient_matrix_UB_31      0.0363631000
_diffrn_orient_matrix_UB_32      -0.0330685000
_diffrn_orient_matrix_UB_33      0.0228489000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17071
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.421
_diffrn_reflns_theta_min         1.838
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         10455
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1110P)²+0.3843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.2504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5570
_reflns_number_total             10455
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04264b2.cif
_cod_data_source_block           220527_d3
_cod_depositor_comments
'Adding full bibliography for 1570134--1570135.cif.'
_cod_database_code               1570134
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Cl'
_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   0.965
_shelx_estimated_absorpt_t_min   0.934
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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
2. Restrained distances
 C35-C38 \\sim C35-C38A
 with sigma of 0.02
 C35-C36 \\sim C35-C36A
 with sigma of 0.02
 C35-C37 \\sim C35-C37A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C36A \\sim C37A \\sim C38A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C37A)=Sof(H37D)=Sof(H37E)=
 Sof(H37F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C16(H16), C18(H18),
 C20(H20), C21(H21), C23(H23), C28(H28), C30(H30), C40(H40), C41(H41), C44(H44),
  C46(H46), C47(H47), C48(H48), C49(H49), C55(H55), C56(H56), C57(H57), C58(H58)
5.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C36A(H36D,H36E,H36F),
 C37A(H37D,H37E,H37F), C38A(H38D,H38E,H38F)
;
_olex2_date_sample_data_collection 2022-05-27
_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
Cl1 Cl 0.45194(12) 0.27163(11) 0.15336(7) 0.0922(4) Uani 1 1 d . . . . .
Cl2 Cl 0.22180(12) 0.20212(14) 0.16779(8) 0.1100(5) Uani 1 1 d . . . . .
C59 C 0.3730(4) 0.1947(4) 0.1992(2) 0.0820(12) Uani 1 1 d . . . . .
H59A H 0.381795 0.114359 0.184312 0.098 Uiso 1 1 calc R . . . .
H59B H 0.407624 0.224446 0.260363 0.098 Uiso 1 1 calc R . . . .
O1 O 0.5198(2) 0.17200(16) 0.49927(12) 0.0477(5) Uani 1 1 d . . . . .
O2 O 0.6958(2) 0.44146(19) 0.38510(12) 0.0518(6) Uani 1 1 d . . . . .
O3 O 0.62792(19) 0.57712(16) 0.64970(11) 0.0447(5) Uani 1 1 d . . . . .
N1 N 0.5957(2) 0.39988(19) 0.50449(13) 0.0396(6) Uani 1 1 d . . . . .
N2 N 0.5173(2) 0.3006(2) 0.78475(14) 0.0434(6) Uani 1 1 d . . . . .
N3 N 0.8262(2) 0.0202(2) 0.50037(15) 0.0442(6) Uani 1 1 d . . . . .
N4 N 0.9406(2) 0.2108(2) 0.46920(14) 0.0419(6) Uani 1 1 d . . . . .
C1 C 0.6731(3) 0.2393(3) 0.32529(19) 0.0550(8) Uani 1 1 d . . . . .
H1 H 0.707448 0.254174 0.286390 0.066 Uiso 1 1 calc R . . . .
C2 C 0.6353(3) 0.1272(3) 0.3235(2) 0.0615(9) Uani 1 1 d . . . . .
H2 H 0.644160 0.066382 0.282975 0.074 Uiso 1 1 calc R . . . .
C3 C 0.5841(3) 0.1041(3) 0.38124(19) 0.0532(8) Uani 1 1 d . . . . .
H3 H 0.558458 0.028306 0.379624 0.064 Uiso 1 1 calc R . . . .
C4 C 0.5718(3) 0.1959(3) 0.44159(17) 0.0433(7) Uani 1 1 d . . . . .
C5 C 0.6087(2) 0.3070(2) 0.44360(16) 0.0375(6) Uani 1 1 d . . . . .
C6 C 0.6595(3) 0.3290(3) 0.38528(17) 0.0444(7) Uani 1 1 d . . . . .
C7 C 0.7063(3) 0.5291(3) 0.45607(17) 0.0405(7) Uani 1 1 d . . . . .
C8 C 0.7595(3) 0.6386(3) 0.46405(19) 0.0472(7) Uani 1 1 d . . . . .
H8 H 0.789621 0.652952 0.423040 0.057 Uiso 1 1 calc R . . . .
C9 C 0.7680(3) 0.7274(3) 0.5336(2) 0.0495(8) Uani 1 1 d . . . . .
H9 H 0.802458 0.801999 0.538403 0.059 Uiso 1 1 calc R . . . .
C10 C 0.7256(3) 0.7070(3) 0.59652(19) 0.0459(7) Uani 1 1 d . . . . .
H10 H 0.733162 0.766816 0.643703 0.055 Uiso 1 1 calc R . . . .
C11 C 0.6727(3) 0.5977(2) 0.58780(16) 0.0373(6) Uani 1 1 d . . . . .
C12 C 0.6597(2) 0.5081(2) 0.51653(16) 0.0362(6) Uani 1 1 d . . . . .
C13 C 0.5366(2) 0.2626(2) 0.57115(16) 0.0377(6) Uani 1 1 d . . . . .
C14 C 0.5747(2) 0.3742(2) 0.57378(15) 0.0339(6) Uani 1 1 d . . . . .
C15 C 0.5925(2) 0.4634(2) 0.64650(16) 0.0366(6) Uani 1 1 d . . . . .
C16 C 0.5730(3) 0.4386(2) 0.71601(16) 0.0395(6) Uani 1 1 d . . . . .
H16 H 0.585839 0.497444 0.764949 0.047 Uiso 1 1 calc R . . . .
C17 C 0.5342(3) 0.3254(3) 0.71196(16) 0.0397(6) Uani 1 1 d . . . . .
C18 C 0.5127(3) 0.2375(2) 0.63922(17) 0.0430(7) Uani 1 1 d . . . . .
H18 H 0.482438 0.162246 0.636009 0.052 Uiso 1 1 calc R . . . .
C19 C 0.4319(3) 0.3420(2) 0.81831(17) 0.0417(7) Uani 1 1 d . . . . .
C20 C 0.3450(3) 0.4053(3) 0.78808(18) 0.0492(8) Uani 1 1 d . . . . .
H20 H 0.338580 0.428722 0.739469 0.059 Uiso 1 1 calc R . . . .
C21 C 0.2689(3) 0.4321(3) 0.83242(19) 0.0496(8) Uani 1 1 d . . . . .
H21 H 0.210677 0.474638 0.812762 0.060 Uiso 1 1 calc R . . . .
C22 C 0.2746(3) 0.3984(3) 0.90580(17) 0.0441(7) Uani 1 1 d . . . . .
C23 C 0.3633(3) 0.3357(3) 0.93439(17) 0.0452(7) Uani 1 1 d . . . . .
H23 H 0.369706 0.312127 0.982933 0.054 Uiso 1 1 calc R . . . .
C24 C 0.4422(3) 0.3080(3) 0.89160(17) 0.0425(7) Uani 1 1 d . . . . .
C25 C 0.5415(3) 0.2471(3) 0.90658(17) 0.0413(7) Uani 1 1 d . . . . .
C26 C 0.5858(3) 0.2429(2) 0.83911(16) 0.0389(6) Uani 1 1 d . . . . .
C27 C 0.6839(3) 0.1870(2) 0.83623(17) 0.0409(7) Uani 1 1 d . . . . .
C28 C 0.7347(3) 0.1415(3) 0.90375(18) 0.0455(7) Uani 1 1 d . . . . .
H28 H 0.799182 0.104194 0.902766 0.055 Uiso 1 1 calc R . . . .
C29 C 0.6954(3) 0.1480(3) 0.97276(17) 0.0447(7) Uani 1 1 d . . . . .
C30 C 0.5967(3) 0.2004(3) 0.97238(17) 0.0446(7) Uani 1 1 d . . . . .
H30 H 0.567017 0.204520 1.016596 0.054 Uiso 1 1 calc R . . . .
C31 C 0.1832(3) 0.4218(3) 0.95027(19) 0.0499(8) Uani 1 1 d . . . . .
C32 C 0.1230(5) 0.5229(5) 0.9316(3) 0.119(2) Uani 1 1 d . . . . .
H32A H 0.182822 0.591052 0.948938 0.179 Uiso 1 1 calc GR . . . .
H32B H 0.068419 0.535800 0.962104 0.179 Uiso 1 1 calc GR . . . .
H32C H 0.079913 0.505748 0.871887 0.179 Uiso 1 1 calc GR . . . .
C33 C 0.0891(5) 0.3149(5) 0.9201(4) 0.124(2) Uani 1 1 d . . . . .
H33A H 0.051197 0.296923 0.859762 0.186 Uiso 1 1 calc GR . . . .
H33B H 0.030321 0.327983 0.946936 0.186 Uiso 1 1 calc GR . . . .
H33C H 0.125808 0.251593 0.934338 0.186 Uiso 1 1 calc GR . . . .
C34 C 0.2402(4) 0.4514(4) 1.0458(2) 0.0844(13) Uani 1 1 d . . . . .
H34A H 0.270701 0.386126 1.061519 0.127 Uiso 1 1 calc GR . . . .
H34B H 0.181252 0.470914 1.071436 0.127 Uiso 1 1 calc GR . . . .
H34C H 0.304575 0.515986 1.065016 0.127 Uiso 1 1 calc GR . . . .
C35 C 0.7613(3) 0.1044(3) 1.04853(19) 0.0542(8) Uani 1 1 d D U . . .
C39 C 0.7323(2) 0.1727(3) 0.76561(17) 0.0397(6) Uani 1 1 d . . . . .
C40 C 0.7183(3) 0.0635(3) 0.71120(19) 0.0479(7) Uani 1 1 d . . . . .
H40 H 0.682870 -0.000475 0.721808 0.057 Uiso 1 1 calc R . . . .
C41 C 0.7551(3) 0.0481(3) 0.64263(19) 0.0465(7) Uani 1 1 d . . . . .
H41 H 0.743465 -0.025587 0.606807 0.056 Uiso 1 1 calc R . . . .
C42 C 0.8106(3) 0.1432(2) 0.62613(17) 0.0393(6) Uani 1 1 d . . . . .
C43 C 0.8284(2) 0.2538(2) 0.68080(16) 0.0361(6) Uani 1 1 d . . . . .
C44 C 0.7893(3) 0.2663(3) 0.75033(17) 0.0394(6) Uani 1 1 d . . . . .
H44 H 0.801934 0.339354 0.787255 0.047 Uiso 1 1 calc R . . . .
C45 C 0.8847(2) 0.3543(2) 0.66309(16) 0.0368(6) Uani 1 1 d . . . . .
C46 C 0.8992(3) 0.4671(3) 0.71322(18) 0.0463(7) Uani 1 1 d . . . . .
H46 H 0.871195 0.479293 0.758552 0.056 Uiso 1 1 calc R . . . .
C47 C 0.9537(3) 0.5601(3) 0.69740(19) 0.0504(8) Uani 1 1 d . . . . .
H47 H 0.962042 0.634134 0.731737 0.060 Uiso 1 1 calc R . . . .
C48 C 0.9963(3) 0.5438(3) 0.6303(2) 0.0532(8) Uani 1 1 d . . . . .
H48 H 1.034913 0.606576 0.620308 0.064 Uiso 1 1 calc R . . . .
C49 C 0.9812(3) 0.4345(3) 0.57871(19) 0.0457(7) Uani 1 1 d . . . . .
H49 H 1.008590 0.423995 0.533103 0.055 Uiso 1 1 calc R . . . .
C50 C 0.9247(2) 0.3381(2) 0.59379(17) 0.0398(6) Uani 1 1 d . . . . .
C51 C 0.9052(2) 0.2225(2) 0.53595(16) 0.0369(6) Uani 1 1 d . . . . .
C52 C 0.8477(3) 0.1257(2) 0.55175(17) 0.0379(6) Uani 1 1 d . . . . .
C53 C 0.8597(3) 0.0076(2) 0.43130(17) 0.0419(7) Uani 1 1 d . . . . .
C54 C 0.9173(3) 0.1036(3) 0.41570(17) 0.0398(6) Uani 1 1 d . . . . .
C55 C 0.9498(3) 0.0866(3) 0.34246(18) 0.0500(8) Uani 1 1 d . . . . .
H55 H 0.989332 0.148648 0.332245 0.060 Uiso 1 1 calc R . . . .
C56 C 0.9235(3) -0.0200(3) 0.28667(19) 0.0566(9) Uani 1 1 d . . . . .
H56 H 0.945074 -0.030107 0.238483 0.068 Uiso 1 1 calc R . . . .
C57 C 0.8644(3) -0.1149(3) 0.3011(2) 0.0599(9) Uani 1 1 d . . . . .
H57 H 0.846356 -0.187271 0.262357 0.072 Uiso 1 1 calc R . . . .
C58 C 0.8332(3) -0.1008(3) 0.3719(2) 0.0549(8) Uani 1 1 d . . . . .
H58 H 0.793830 -0.164012 0.380935 0.066 Uiso 1 1 calc R . . . .
C36 C 0.8706(8) 0.0560(12) 1.0405(5) 0.102(4) Uani 0.693(13) 1 d D U P A 1
H36A H 0.846904 -0.009539 0.991615 0.153 Uiso 0.693(13) 1 calc GR . P A 1
H36B H 0.909126 0.032791 1.090321 0.153 Uiso 0.693(13) 1 calc GR . P A 1
H36C H 0.925173 0.114167 1.034412 0.153 Uiso 0.693(13) 1 calc GR . P A 1
C37 C 0.6733(8) 0.0098(10) 1.0569(7) 0.111(3) Uani 0.693(13) 1 d D U P A 1
H37A H 0.604285 0.040441 1.063140 0.166 Uiso 0.693(13) 1 calc GR . P A 1
H37B H 0.711977 -0.015598 1.105655 0.166 Uiso 0.693(13) 1 calc GR . P A 1
H37C H 0.648819 -0.054399 1.006983 0.166 Uiso 0.693(13) 1 calc GR . P A 1
C38 C 0.7971(11) 0.2009(7) 1.1298(4) 0.092(3) Uani 0.693(13) 1 d D U P A 1
H38A H 0.848515 0.264196 1.126475 0.139 Uiso 0.693(13) 1 calc GR . P A 1
H38B H 0.838870 0.173281 1.176765 0.139 Uiso 0.693(13) 1 calc GR . P A 1
H38C H 0.726730 0.226401 1.137868 0.139 Uiso 0.693(13) 1 calc GR . P A 1
C36A C 0.8977(11) 0.150(2) 1.0754(12) 0.088(5) Uani 0.307(13) 1 d D U P A 2
H36D H 0.922783 0.128658 1.027026 0.133 Uiso 0.307(13) 1 calc GR . P A 2
H36E H 0.940940 0.115917 1.118233 0.133 Uiso 0.307(13) 1 calc GR . P A 2
H36F H 0.913712 0.232127 1.097402 0.133 Uiso 0.307(13) 1 calc GR . P A 2
C37A C 0.730(3) -0.0245(12) 1.0227(13) 0.117(8) Uani 0.307(13) 1 d D U P A 2
H37D H 0.644538 -0.047663 0.995995 0.176 Uiso 0.307(13) 1 calc GR . P A 2
H37E H 0.756018 -0.052482 1.071861 0.176 Uiso 0.307(13) 1 calc GR . P A 2
H37F H 0.768389 -0.056097 0.983581 0.176 Uiso 0.307(13) 1 calc GR . P A 2
C38A C 0.728(2) 0.150(2) 1.1254(10) 0.097(6) Uani 0.307(13) 1 d D U P A 2
H38D H 0.727947 0.230862 1.134551 0.146 Uiso 0.307(13) 1 calc GR . P A 2
H38E H 0.785039 0.136199 1.173996 0.146 Uiso 0.307(13) 1 calc GR . P A 2
H38F H 0.649594 0.110322 1.116895 0.146 Uiso 0.307(13) 1 calc GR . P A 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'
Cl Cl 0.1484 0.1585 '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
Cl1 C59 H59A 108.9 . . ?
Cl1 C59 H59B 108.9 . . ?
Cl2 C59 Cl1 113.3(2) . . ?
Cl2 C59 H59A 108.9 . . ?
Cl2 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C4 O1 C13 116.5(2) . . ?
C7 O2 C6 117.3(2) . . ?
C15 O3 C11 117.8(2) . . ?
C12 N1 C5 117.3(2) . . ?
C12 N1 C14 118.2(2) . . ?
C14 N1 C5 116.5(2) . . ?
C19 N2 C17 123.3(2) . . ?
C19 N2 C26 108.1(2) . . ?
C26 N2 C17 128.4(2) . . ?
C52 N3 C53 117.4(2) . . ?
C51 N4 C54 117.3(2) . . ?
C2 C1 H1 120.4 . . ?
C6 C1 H1 120.4 . . ?
C6 C1 C2 119.3(3) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.9(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 O1 118.6(3) . . ?
C5 C4 O1 120.9(2) . . ?
C5 C4 C3 120.5(3) . . ?
C4 C5 N1 120.4(2) . . ?
C4 C5 C6 120.0(3) . . ?
C6 C5 N1 119.6(2) . . ?
C1 C6 O2 118.5(3) . . ?
C1 C6 C5 120.5(3) . . ?
C5 C6 O2 121.0(2) . . ?
O2 C7 C12 120.9(3) . . ?
C8 C7 O2 118.9(2) . . ?
C8 C7 C12 120.2(3) . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.5(3) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10 120.5 . . ?
O3 C11 C12 120.1(2) . . ?
C10 C11 O3 119.2(2) . . ?
C10 C11 C12 120.6(2) . . ?
N1 C12 C11 120.0(2) . . ?
C7 C12 N1 120.3(2) . . ?
C7 C12 C11 119.6(3) . . ?
C14 C13 O1 120.7(2) . . ?
C14 C13 C18 120.6(2) . . ?
C18 C13 O1 118.7(2) . . ?
N1 C14 C15 119.4(2) . . ?
C13 C14 N1 120.7(2) . . ?
C13 C14 C15 119.9(2) . . ?
O3 C15 C14 120.9(2) . . ?
C16 C15 O3 119.2(2) . . ?
C16 C15 C14 119.9(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 N2 118.8(2) . . ?
C18 C17 N2 120.2(2) . . ?
C18 C17 C16 121.0(2) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 C13 119.2(3) . . ?
C17 C18 H18 120.4 . . ?
C20 C19 N2 129.6(2) . . ?
C20 C19 C24 121.0(3) . . ?
C24 C19 N2 109.3(2) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 C19 117.8(2) . . ?
C21 C20 H20 121.1 . . ?
C20 C21 H21 118.3 . . ?
C20 C21 C22 123.3(3) . . ?
C22 C21 H21 118.3 . . ?
C21 C22 C31 122.2(2) . . ?
C23 C22 C21 117.3(3) . . ?
C23 C22 C31 120.4(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C25 107.2(2) . . ?
C23 C24 C19 119.7(3) . . ?
C23 C24 C25 133.1(2) . . ?
C26 C25 C24 107.0(2) . . ?
C30 C25 C24 132.4(3) . . ?
C30 C25 C26 120.5(3) . . ?
N2 C26 C25 108.3(2) . . ?
N2 C26 C27 131.7(2) . . ?
C25 C26 C27 120.0(2) . . ?
C26 C27 C39 123.8(2) . . ?
C28 C27 C26 116.6(2) . . ?
C28 C27 C39 119.6(3) . . ?
C27 C28 H28 117.7 . . ?
C27 C28 C29 124.6(3) . . ?
C29 C28 H28 117.7 . . ?
C28 C29 C35 122.0(3) . . ?
C30 C29 C28 117.3(2) . . ?
C30 C29 C35 120.6(2) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.9(3) . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C22 112.5(3) . . ?
C33 C31 C22 108.1(3) . . ?
C33 C31 C32 108.9(4) . . ?
C33 C31 C34 109.1(4) . . ?
C34 C31 C22 112.0(3) . . ?
C34 C31 C32 106.1(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 C37 108.5(4) . . ?
C29 C35 C36A 108.4(6) . . ?
C36 C35 C29 113.4(3) . . ?
C36 C35 C37 109.1(6) . . ?
C36 C35 C38 109.4(6) . . ?
C38 C35 C29 109.9(4) . . ?
C38 C35 C37 106.2(6) . . ?
C37A C35 C29 108.2(7) . . ?
C37A C35 C36A 113.2(11) . . ?
C37A C35 C38A 108.1(13) . . ?
C38A C35 C29 113.2(7) . . ?
C38A C35 C36A 105.9(11) . . ?
C40 C39 C27 120.2(2) . . ?
C44 C39 C27 121.7(3) . . ?
C44 C39 C40 118.1(2) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.7(3) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C52 119.6(3) . . ?
C43 C42 C41 119.5(2) . . ?
C43 C42 C52 120.9(2) . . ?
C42 C43 C45 119.8(2) . . ?
C44 C43 C42 118.8(2) . . ?
C44 C43 C45 121.4(2) . . ?
C39 C44 C43 121.7(3) . . ?
C39 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C46 C45 C43 122.1(2) . . ?
C46 C45 C50 118.2(3) . . ?
C50 C45 C43 119.8(2) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 121.8(3) . . ?
C47 C46 H46 119.1 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(3) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.7(3) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 121.0(3) . . ?
C50 C49 H49 119.5 . . ?
C45 C50 C49 119.3(3) . . ?
C45 C50 C51 120.5(2) . . ?
C49 C50 C51 120.2(2) . . ?
N4 C51 C50 118.9(2) . . ?
N4 C51 C52 121.4(3) . . ?
C52 C51 C50 119.7(2) . . ?
N3 C52 C42 119.0(2) . . ?
N3 C52 C51 121.7(2) . . ?
C51 C52 C42 119.2(2) . . ?
N3 C53 C54 120.9(3) . . ?
N3 C53 C58 120.2(3) . . ?
C58 C53 C54 118.9(3) . . ?
N4 C54 C53 121.2(2) . . ?
N4 C54 C55 119.8(3) . . ?
C55 C54 C53 119.0(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.5(3) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.7(3) . . ?
C57 C56 H56 119.7 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 119.9(3) . . ?
C58 C57 H57 120.0 . . ?
C53 C58 H58 119.5 . . ?
C57 C58 C53 121.0(3) . . ?
C57 C58 H58 119.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36A H36D 109.5 . . ?
C35 C36A H36E 109.5 . . ?
C35 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35 C37A H37D 109.5 . . ?
C35 C37A H37E 109.5 . . ?
C35 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C35 C38A H38D 109.5 . . ?
C35 C38A H38E 109.5 . . ?
C35 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 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
Cl1 C59 1.739(4) . ?
Cl2 C59 1.733(5) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
O1 C4 1.394(3) . ?
O1 C13 1.399(3) . ?
O2 C6 1.390(4) . ?
O2 C7 1.385(3) . ?
O3 C11 1.394(3) . ?
O3 C15 1.384(3) . ?
N1 C5 1.406(3) . ?
N1 C12 1.389(3) . ?
N1 C14 1.391(3) . ?
N2 C17 1.426(3) . ?
N2 C19 1.398(4) . ?
N2 C26 1.403(3) . ?
N3 C52 1.324(4) . ?
N3 C53 1.353(3) . ?
N4 C51 1.329(3) . ?
N4 C54 1.353(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(5) . ?
C1 C6 1.375(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(4) . ?
C4 C5 1.365(4) . ?
C5 C6 1.387(4) . ?
C7 C8 1.371(4) . ?
C7 C12 1.386(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.365(4) . ?
C11 C12 1.395(4) . ?
C13 C14 1.369(4) . ?
C13 C18 1.383(3) . ?
C14 C15 1.397(4) . ?
C15 C16 1.383(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(4) . ?
C17 C18 1.380(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(4) . ?
C19 C24 1.393(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.402(4) . ?
C22 C23 1.391(4) . ?
C22 C31 1.529(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(4) . ?
C24 C25 1.440(4) . ?
C25 C26 1.414(4) . ?
C25 C30 1.395(4) . ?
C26 C27 1.414(4) . ?
C27 C28 1.397(4) . ?
C27 C39 1.486(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.399(4) . ?
C29 C30 1.388(4) . ?
C29 C35 1.538(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.523(5) . ?
C31 C33 1.503(6) . ?
C31 C34 1.515(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.510(7) . ?
C35 C37 1.543(8) . ?
C35 C38 1.514(7) . ?
C35 C36A 1.554(13) . ?
C35 C37A 1.495(14) . ?
C35 C38A 1.501(13) . ?
C39 C40 1.393(4) . ?
C39 C44 1.387(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.366(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.403(4) . ?
C42 C43 1.401(4) . ?
C42 C52 1.462(4) . ?
C43 C44 1.400(4) . ?
C43 C45 1.473(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.398(4) . ?
C45 C50 1.401(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.371(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.385(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.373(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.410(4) . ?
C50 C51 1.468(4) . ?
C51 C52 1.425(4) . ?
C53 C54 1.417(4) . ?
C53 C58 1.403(4) . ?
C54 C55 1.411(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.361(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.403(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.364(4) . ?
C58 H58 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?
C37A H37D 0.9600 . ?
C37A H37E 0.9600 . ?
C37A H37F 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
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
O1 C4 C5 N1 0.4(4) . . . . ?
O1 C4 C5 C6 -179.6(2) . . . . ?
O1 C13 C14 N1 1.0(4) . . . . ?
O1 C13 C14 C15 -179.2(2) . . . . ?
O1 C13 C18 C17 177.0(3) . . . . ?
O2 C7 C8 C9 178.4(3) . . . . ?
O2 C7 C12 N1 -3.5(4) . . . . ?
O2 C7 C12 C11 179.3(2) . . . . ?
O3 C11 C12 N1 3.9(4) . . . . ?
O3 C11 C12 C7 -178.9(2) . . . . ?
O3 C15 C16 C17 178.1(2) . . . . ?
N1 C5 C6 O2 -1.2(4) . . . . ?
N1 C5 C6 C1 179.9(3) . . . . ?
N1 C14 C15 O3 1.6(4) . . . . ?
N1 C14 C15 C16 -179.4(3) . . . . ?
N2 C17 C18 C13 -176.1(3) . . . . ?
N2 C19 C20 C21 177.8(3) . . . . ?
N2 C19 C24 C23 -177.6(3) . . . . ?
N2 C19 C24 C25 2.6(3) . . . . ?
N2 C26 C27 C28 177.5(3) . . . . ?
N2 C26 C27 C39 -3.9(5) . . . . ?
N3 C53 C54 N4 0.0(4) . . . . ?
N3 C53 C54 C55 -179.4(3) . . . . ?
N3 C53 C58 C57 178.8(3) . . . . ?
N4 C51 C52 N3 -0.6(4) . . . . ?
N4 C51 C52 C42 180.0(2) . . . . ?
N4 C54 C55 C56 -177.9(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C1 C6 O2 -178.7(3) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
C2 C3 C4 O1 179.8(3) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 N1 179.7(3) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 O1 C13 C14 15.9(4) . . . . ?
C4 O1 C13 C18 -164.8(3) . . . . ?
C4 C5 C6 O2 178.8(2) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C5 N1 C12 C7 17.4(4) . . . . ?
C5 N1 C12 C11 -165.4(2) . . . . ?
C5 N1 C14 C13 -17.2(4) . . . . ?
C5 N1 C14 C15 163.0(2) . . . . ?
C6 O2 C7 C8 169.9(2) . . . . ?
C6 O2 C7 C12 -12.8(4) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
C7 O2 C6 C1 -166.0(3) . . . . ?
C7 O2 C6 C5 15.0(4) . . . . ?
C7 C8 C9 C10 1.4(5) . . . . ?
C8 C7 C12 N1 173.8(2) . . . . ?
C8 C7 C12 C11 -3.4(4) . . . . ?
C8 C9 C10 C11 -1.4(5) . . . . ?
C9 C10 C11 O3 -178.7(3) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C10 C11 C12 N1 -173.9(3) . . . . ?
C10 C11 C12 C7 3.3(4) . . . . ?
C11 O3 C15 C14 -15.1(4) . . . . ?
C11 O3 C15 C16 165.8(2) . . . . ?
C12 N1 C5 C4 165.0(2) . . . . ?
C12 N1 C5 C6 -15.1(4) . . . . ?
C12 N1 C14 C13 -165.4(2) . . . . ?
C12 N1 C14 C15 14.8(4) . . . . ?
C12 C7 C8 C9 1.1(4) . . . . ?
C13 O1 C4 C3 164.0(3) . . . . ?
C13 O1 C4 C5 -16.6(4) . . . . ?
C13 C14 C15 O3 -178.3(2) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 N1 C5 C4 16.5(4) . . . . ?
C14 N1 C5 C6 -163.5(3) . . . . ?
C14 N1 C12 C7 165.3(2) . . . . ?
C14 N1 C12 C11 -17.5(4) . . . . ?
C14 C13 C18 C17 -3.7(4) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C15 O3 C11 C10 -169.8(2) . . . . ?
C15 O3 C11 C12 12.4(4) . . . . ?
C15 C16 C17 N2 178.4(2) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C16 C17 C18 C13 3.5(4) . . . . ?
C17 N2 C19 C20 4.6(5) . . . . ?
C17 N2 C19 C24 -176.8(3) . . . . ?
C17 N2 C26 C25 175.1(3) . . . . ?
C17 N2 C26 C27 -4.5(5) . . . . ?
C18 C13 C14 N1 -178.3(3) . . . . ?
C18 C13 C14 C15 1.6(4) . . . . ?
C19 N2 C17 C16 64.0(4) . . . . ?
C19 N2 C17 C18 -116.3(3) . . . . ?
C19 N2 C26 C25 0.8(3) . . . . ?
C19 N2 C26 C27 -178.8(3) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C19 C24 C25 C26 -2.1(3) . . . . ?
C19 C24 C25 C30 175.6(3) . . . . ?
C20 C19 C24 C23 1.1(5) . . . . ?
C20 C19 C24 C25 -178.6(3) . . . . ?
C20 C21 C22 C23 0.6(5) . . . . ?
C20 C21 C22 C31 -175.5(3) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C21 C22 C31 C32 -23.9(5) . . . . ?
C21 C22 C31 C33 96.4(4) . . . . ?
C21 C22 C31 C34 -143.3(3) . . . . ?
C22 C23 C24 C19 -0.7(5) . . . . ?
C22 C23 C24 C25 178.9(3) . . . . ?
C23 C22 C31 C32 160.1(4) . . . . ?
C23 C22 C31 C33 -79.6(4) . . . . ?
C23 C22 C31 C34 40.7(4) . . . . ?
C23 C24 C25 C26 178.2(3) . . . . ?
C23 C24 C25 C30 -4.1(6) . . . . ?
C24 C19 C20 C21 -0.6(5) . . . . ?
C24 C25 C26 N2 0.8(3) . . . . ?
C24 C25 C26 C27 -179.5(3) . . . . ?
C24 C25 C30 C29 -178.0(3) . . . . ?
C25 C26 C27 C28 -2.0(4) . . . . ?
C25 C26 C27 C39 176.6(3) . . . . ?
C26 N2 C17 C16 -109.5(3) . . . . ?
C26 N2 C17 C18 70.2(4) . . . . ?
C26 N2 C19 C20 179.2(3) . . . . ?
C26 N2 C19 C24 -2.1(3) . . . . ?
C26 C25 C30 C29 -0.6(5) . . . . ?
C26 C27 C28 C29 -0.2(5) . . . . ?
C26 C27 C39 C40 -110.8(3) . . . . ?
C26 C27 C39 C44 67.5(4) . . . . ?
C27 C28 C29 C30 2.0(5) . . . . ?
C27 C28 C29 C35 -175.1(3) . . . . ?
C27 C39 C40 C41 175.9(3) . . . . ?
C27 C39 C44 C43 -176.0(2) . . . . ?
C28 C27 C39 C40 67.8(4) . . . . ?
C28 C27 C39 C44 -114.0(3) . . . . ?
C28 C29 C30 C25 -1.6(5) . . . . ?
C28 C29 C35 C36 0.4(8) . . . . ?
C28 C29 C35 C37 -120.9(7) . . . . ?
C28 C29 C35 C38 123.3(6) . . . . ?
C28 C29 C35 C36A 46.0(11) . . . . ?
C28 C29 C35 C37A -77.1(15) . . . . ?
C28 C29 C35 C38A 163.1(14) . . . . ?
C30 C25 C26 N2 -177.2(3) . . . . ?
C30 C25 C26 C27 2.5(4) . . . . ?
C30 C29 C35 C36 -176.6(7) . . . . ?
C30 C29 C35 C37 62.0(7) . . . . ?
C30 C29 C35 C38 -53.7(7) . . . . ?
C30 C29 C35 C36A -131.1(11) . . . . ?
C30 C29 C35 C37A 105.8(15) . . . . ?
C30 C29 C35 C38A -13.9(15) . . . . ?
C31 C22 C23 C24 176.1(3) . . . . ?
C35 C29 C30 C25 175.6(3) . . . . ?
C39 C27 C28 C29 -178.9(3) . . . . ?
C39 C40 C41 C42 1.0(5) . . . . ?
C40 C39 C44 C43 2.2(4) . . . . ?
C40 C41 C42 C43 0.4(5) . . . . ?
C40 C41 C42 C52 -179.0(3) . . . . ?
C41 C42 C43 C44 -0.5(4) . . . . ?
C41 C42 C43 C45 -178.9(2) . . . . ?
C41 C42 C52 N3 1.2(4) . . . . ?
C41 C42 C52 C51 -179.3(3) . . . . ?
C42 C43 C44 C39 -0.9(4) . . . . ?
C42 C43 C45 C46 176.8(3) . . . . ?
C42 C43 C45 C50 -2.8(4) . . . . ?
C43 C42 C52 N3 -178.1(2) . . . . ?
C43 C42 C52 C51 1.3(4) . . . . ?
C43 C45 C46 C47 178.7(3) . . . . ?
C43 C45 C50 C49 -178.4(2) . . . . ?
C43 C45 C50 C51 3.4(4) . . . . ?
C44 C39 C40 C41 -2.4(4) . . . . ?
C44 C43 C45 C46 -1.6(4) . . . . ?
C44 C43 C45 C50 178.8(2) . . . . ?
C45 C43 C44 C39 177.5(2) . . . . ?
C45 C46 C47 C48 -0.1(5) . . . . ?
C45 C50 C51 N4 177.7(2) . . . . ?
C45 C50 C51 C52 -1.6(4) . . . . ?
C46 C45 C50 C49 2.0(4) . . . . ?
C46 C45 C50 C51 -176.3(2) . . . . ?
C46 C47 C48 C49 1.5(5) . . . . ?
C47 C48 C49 C50 -1.1(5) . . . . ?
C48 C49 C50 C45 -0.7(4) . . . . ?
C48 C49 C50 C51 177.6(3) . . . . ?
C49 C50 C51 N4 -0.6(4) . . . . ?
C49 C50 C51 C52 -179.9(2) . . . . ?
C50 C45 C46 C47 -1.6(4) . . . . ?
C50 C51 C52 N3 178.7(2) . . . . ?
C50 C51 C52 C42 -0.8(4) . . . . ?
C51 N4 C54 C53 -1.3(4) . . . . ?
C51 N4 C54 C55 178.2(3) . . . . ?
C52 N3 C53 C54 1.0(4) . . . . ?
C52 N3 C53 C58 -176.3(3) . . . . ?
C52 C42 C43 C44 178.9(2) . . . . ?
C52 C42 C43 C45 0.4(4) . . . . ?
C53 N3 C52 C42 178.8(2) . . . . ?
C53 N3 C52 C51 -0.7(4) . . . . ?
C53 C54 C55 C56 1.6(5) . . . . ?
C54 N4 C51 C50 -177.8(2) . . . . ?
C54 N4 C51 C52 1.5(4) . . . . ?
C54 C53 C58 C57 1.5(5) . . . . ?
C54 C55 C56 C57 -0.3(5) . . . . ?
C55 C56 C57 C58 -0.4(5) . . . . ?
C56 C57 C58 C53 -0.2(5) . . . . ?
C58 C53 C54 N4 177.3(3) . . . . ?
C58 C53 C54 C55 -2.1(4) . . . . ?
