#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:12:37 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/38/7133806.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_7133806
loop_
_publ_author_name
'Qiu, Xujun'
'Cai, Qianyu'
'Pohl, Eric'
'Jung, André'
'Su, Haopu'
'Fuhr, Olaf'
'Schepers, Ute'
'Bräse, Stefan'
_publ_section_title
;
 A simple method to modulate the selectivity of aryl azide photolysis
 using cucurbit[8]uril.
;
_journal_issue                   88
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12852
_journal_page_last               12855
_journal_paper_doi               10.1039/d4cc04209c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'Cl, H2 O, C26 H23 N2, 0.5(C2 H3 N)'
_chemical_formula_sum            'C27 H26.5 Cl N2.5 O'
_chemical_formula_weight         437.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-12 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.802(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0721(3)
_cell_length_b                   19.0557(5)
_cell_length_c                   23.2446(8)
_cell_measurement_reflns_used    29415
_cell_measurement_temperature    180
_cell_measurement_theta_max      63.92
_cell_measurement_theta_min      3.32
_cell_volume                     4445.7(2)
_computing_cell_refinement
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.3, Darmstadt 2023
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      180
_diffrn_detector                 'Eiger R 4M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
 1419 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54227
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_min         3.320
_diffrn_source                   'Metal Jet D2+'
_diffrn_source_current           3.57
_diffrn_source_power             0.250
_diffrn_source_target            Ga
_diffrn_source_type              'Metal Jet D2+'
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.9675
_exptl_absorpt_correction_T_min  0.8763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.918
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         10646
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1174P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.1883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7147
_reflns_number_total             10646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04209c2.cif
_cod_data_source_block           xqr320suvb
_cod_depositor_comments
'Adding full bibliography for 7133804--7133806.cif.'
_cod_original_formula_sum        'C27 H26.50 Cl N2.50 O'
_cod_database_code               7133806
_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.
;
_shelx_estimated_absorpt_t_max   0.967
_shelx_estimated_absorpt_t_min   0.878
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C53B-C54B
 1.54 with sigma of 0.02
 C53B-N5B
 1.2 with sigma of 0.02
3. Others
 Fixed Sof: N5A(0.75) C53A(0.75) C54A(0.75) H54A(0.75) H54B(0.75) H54C(0.75)
 N5B(0.25) C53B(0.25) C54B(0.25) H54D(0.25) H54E(0.25) H54F(0.25)
4.a Free rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B), C33(H33A,H33B),
 C34(H34A,H34B), C41(H41A,H41B), C42(H42A,H42B)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5), C10(H10), C11(H11), C13(H13), C14(H14), C17(H17),
 C21(H21), C22(H22), C23(H23), C24(H24), N3(H3), C30(H30), C31(H31), C36(H36),
 C37(H37), C39(H39), C40(H40), C43(H43), C47(H47), C48(H48), C49(H49), C50(H50)
4.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C52(H52A,H52B,H52C), C54A(H54A,H54B,H54C), C54B(H54D,
 H54E,H54F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '80.0 mm'
_stoe_detector_pixelsize_x       '0.075 mm'
_stoe_detector_pixelsize_y       '0.075 mm'
_stoe_detector_size_x            '15.5 cm'
_stoe_detector_size_y            '16.2 cm'
_stoe_evaluation_integration_a   18.0
_stoe_evaluation_integration_b   0.4
_stoe_evaluation_integration_ems 0.014
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 98.7
_stoe_evaluation_lana_dxs_max_order -
_stoe_evaluation_lana_dys_max_order -
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 128.3
_stoe_evaluation_lana_max_2theta_desired 125.0
_stoe_evaluation_lana_mean_redundancy 5.1
_stoe_evaluation_lana_number_refls_after_or 54227
_stoe_evaluation_lana_number_refls_outliers 3304
_stoe_evaluation_lana_number_refls_total 57531
_stoe_evaluation_lana_number_refls_unique 10646
_stoe_evaluation_lana_number_refls_written 54227
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group 2/m
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta          12.2   25.6   39.0   52.4   65.8   79.2   92.6  106.0  119.4
#----------------------------------------------------------------------------
<Resolution>    5.38   2.84   1.93   1.50   1.23   1.06   0.93   0.84   0.78
N(total)         117    695   2569   8277  10280  10167  10991   9025   5410
<Redundancy>     1.8    2.4    3.9    7.7    7.2    5.7    5.5    4.3    3.0
Complet. [%%]    92.4   97.0   99.8  100.0  100.0   98.4   99.8   99.7   95.4
<I/sigma>      207.7  111.3   40.8   19.4   10.6    7.1    3.5    2.5    1.9
R(int)         0.012  0.010  0.016  0.022  0.033  0.045  0.085  0.108  0.133
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     XQR320SUVB
_stoe_measurement_max_exposure_per_frame '1.0 s'
_stoe_measurement_mean_exposure_per_frame '1.0 s'
_stoe_measurement_min_exposure_per_frame '1.0 s'
_stoe_measurement_total_exposure_time '24 min'
_stoe_measurement_total_frame_number 1419
_stoe_measurement_total_run_number 17
_stoe_measurement_tube_power     '250 W'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.39486(10) 0.98118(4) 0.35519(4) 0.0745(3) Uani 1 1 d . . . . .
Cl2 Cl 0.29072(10) 0.35638(4) 0.27507(3) 0.0699(3) Uani 1 1 d . . . . .
O1 O 0.6932(2) 0.92968(11) 0.34702(8) 0.0602(5) Uani 1 1 d G . . . .
H1A H 0.705988 0.916408 0.312996 0.090 Uiso 1 1 d G U . . .
H1B H 0.611798 0.942196 0.344877 0.090 Uiso 1 1 d G U . . .
O2 O 0.4137(3) 0.85721(12) 0.25996(10) 0.0712(6) Uani 1 1 d G . . . .
H2A H 0.493391 0.859016 0.250508 0.107 Uiso 1 1 d G U . . .
H2B H 0.409652 0.888958 0.285393 0.107 Uiso 1 1 d G U . . .
N1 N 0.72484(16) 0.81095(9) 0.41680(8) 0.0302(4) Uani 1 1 d . . . . .
H1 H 0.711991 0.850958 0.398260 0.036 Uiso 1 1 calc R U . . .
N2 N 0.79513(16) 0.67040(10) 0.31767(8) 0.0313(4) Uani 1 1 d . . . . .
C1 C 0.71611(18) 0.80072(11) 0.47480(9) 0.0288(4) Uani 1 1 d . . . . .
C2 C 0.74997(18) 0.72946(11) 0.48909(9) 0.0276(4) Uani 1 1 d . . . . .
C3 C 0.7686(2) 0.71130(11) 0.54909(9) 0.0323(5) Uani 1 1 d . . . . .
C4 C 0.7165(2) 0.75715(12) 0.58673(10) 0.0364(5) Uani 1 1 d . . . . .
H4 H 0.707548 0.742087 0.625172 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6757(2) 0.82591(12) 0.57072(10) 0.0349(5) Uani 1 1 d . . . . .
H5 H 0.638238 0.855101 0.598279 0.042 Uiso 1 1 calc R U . . .
C6 C 0.68892(19) 0.85165(11) 0.51594(10) 0.0310(5) Uani 1 1 d . . . . .
C7 C 0.8745(2) 0.66001(13) 0.57360(11) 0.0425(6) Uani 1 1 d . . . . .
H7A H 0.859319 0.613870 0.554600 0.051 Uiso 1 1 calc R U . . .
H7B H 0.865457 0.653679 0.615366 0.051 Uiso 1 1 calc R U . . .
C8 C 1.0173(3) 0.68489(17) 0.5651(2) 0.0973(15) Uani 1 1 d . . . . .
H8A H 1.077638 0.669865 0.598647 0.117 Uiso 1 1 calc R U . . .
H8B H 1.047844 0.662171 0.530229 0.117 Uiso 1 1 calc R U . . .
C9 C 1.0264(3) 0.76385(16) 0.5586(2) 0.0769(12) Uani 1 1 d . . . . .
C10 C 1.0047(3) 0.8101(2) 0.60263(19) 0.0796(12) Uani 1 1 d . . . . .
H10 H 1.018682 0.794789 0.641567 0.096 Uiso 1 1 calc R U . . .
C11 C 0.9623(3) 0.87921(18) 0.59099(18) 0.0719(10) Uani 1 1 d . . . . .
H11 H 0.947267 0.910454 0.621619 0.086 Uiso 1 1 calc R U . . .
C12 C 0.9428(2) 0.90121(14) 0.53374(17) 0.0616(9) Uani 1 1 d . . . . .
C13 C 0.9926(2) 0.85937(15) 0.49199(17) 0.0637(9) Uani 1 1 d . . . . .
H13 H 0.999288 0.877363 0.454224 0.076 Uiso 1 1 calc R U . . .
C14 C 1.0328(2) 0.79132(16) 0.5050(2) 0.0712(11) Uani 1 1 d . . . . .
H14 H 1.065737 0.763090 0.475707 0.085 Uiso 1 1 calc R U . . .
C15 C 0.8445(3) 0.95844(15) 0.5157(2) 0.0835(13) Uani 1 1 d . . . . .
H15A H 0.871008 0.981028 0.480080 0.100 Uiso 1 1 calc R U . . .
H15B H 0.846590 0.994625 0.546349 0.100 Uiso 1 1 calc R U . . .
C16 C 0.6997(2) 0.92927(11) 0.50462(11) 0.0370(5) Uani 1 1 d . . . . .
H16A H 0.641048 0.954722 0.529659 0.044 Uiso 1 1 calc R U . . .
H16B H 0.667044 0.938785 0.464011 0.044 Uiso 1 1 calc R U . . .
C17 C 0.77124(19) 0.73558(11) 0.33498(10) 0.0323(5) Uani 1 1 d . . . . .
H17 H 0.764146 0.772912 0.307811 0.039 Uiso 1 1 calc R U . . .
C18 C 0.75678(19) 0.74864(10) 0.39285(9) 0.0288(4) Uani 1 1 d . . . . .
C19 C 0.77082(18) 0.69580(10) 0.43542(9) 0.0276(4) Uani 1 1 d . . . . .
C20 C 0.78828(18) 0.62560(11) 0.41578(9) 0.0283(4) Uani 1 1 d . . . . .
C21 C 0.7874(2) 0.56573(11) 0.45169(10) 0.0347(5) Uani 1 1 d . . . . .
H21 H 0.774113 0.571610 0.491387 0.042 Uiso 1 1 calc R U . . .
C22 C 0.8051(2) 0.49999(12) 0.43096(11) 0.0408(5) Uani 1 1 d . . . . .
H22 H 0.805709 0.460825 0.456264 0.049 Uiso 1 1 calc R U . . .
C23 C 0.8224(2) 0.48985(12) 0.37234(11) 0.0416(5) Uani 1 1 d . . . . .
H23 H 0.836778 0.443898 0.358285 0.050 Uiso 1 1 calc R U . . .
C24 C 0.8187(2) 0.54570(12) 0.33518(10) 0.0361(5) Uani 1 1 d . . . . .
H24 H 0.827727 0.538234 0.295282 0.043 Uiso 1 1 calc R U . . .
C25 C 0.80188(19) 0.61346(11) 0.35583(9) 0.0304(4) Uani 1 1 d . . . . .
C26 C 0.8124(2) 0.65900(14) 0.25586(10) 0.0401(5) Uani 1 1 d . . . . .
H26A H 0.901757 0.640340 0.251690 0.060 Uiso 1 1 calc R U . . .
H26B H 0.801393 0.703656 0.235100 0.060 Uiso 1 1 calc R U . . .
H26C H 0.745507 0.625430 0.239792 0.060 Uiso 1 1 calc R U . . .
N3 N 0.43966(16) 0.74048(9) 0.33473(7) 0.0271(4) Uani 1 1 d . . . . .
H3 H 0.443787 0.773849 0.308769 0.032 Uiso 1 1 calc R U . . .
N4 N 0.37359(15) 0.81167(8) 0.47530(7) 0.0263(4) Uani 1 1 d . . . . .
C27 C 0.45437(17) 0.66973(10) 0.32537(8) 0.0236(4) Uani 1 1 d . . . . .
C28 C 0.43896(17) 0.63231(10) 0.37757(8) 0.0217(4) Uani 1 1 d . . . . .
C29 C 0.42216(18) 0.55809(10) 0.37441(8) 0.0241(4) Uani 1 1 d . . . . .
C30 C 0.45993(19) 0.52655(11) 0.32501(9) 0.0295(4) Uani 1 1 d . . . . .
H30 H 0.469160 0.476946 0.324487 0.035 Uiso 1 1 calc R U . . .
C31 C 0.48537(19) 0.56466(12) 0.27536(9) 0.0302(4) Uani 1 1 d . . . . .
H31 H 0.515471 0.540365 0.243219 0.036 Uiso 1 1 calc R U . . .
C32 C 0.46780(18) 0.63654(11) 0.27200(8) 0.0276(4) Uani 1 1 d . . . . .
C33 C 0.3286(2) 0.51811(10) 0.41092(9) 0.0281(4) Uani 1 1 d . . . . .
H33A H 0.364774 0.519225 0.451842 0.034 Uiso 1 1 calc R U . . .
H33B H 0.324043 0.468460 0.398383 0.034 Uiso 1 1 calc R U . . .
C34 C 0.1845(2) 0.55008(12) 0.40577(9) 0.0315(4) Uani 1 1 d . . . . .
H34A H 0.119283 0.512739 0.412586 0.038 Uiso 1 1 calc R U . . .
H34B H 0.178284 0.586453 0.435831 0.038 Uiso 1 1 calc R U . . .
C35 C 0.14997(18) 0.58218(11) 0.34715(9) 0.0289(4) Uani 1 1 d . . . . .
C36 C 0.1591(2) 0.54223(13) 0.29736(9) 0.0343(5) Uani 1 1 d . . . . .
H36 H 0.148880 0.492724 0.298933 0.041 Uiso 1 1 calc R U . . .
C37 C 0.1830(2) 0.57409(14) 0.24559(10) 0.0395(5) Uani 1 1 d . . . . .
H37 H 0.188795 0.546302 0.211958 0.047 Uiso 1 1 calc R U . . .
C38 C 0.1985(2) 0.64642(14) 0.24261(10) 0.0397(6) Uani 1 1 d . . . . .
C39 C 0.1605(2) 0.68649(13) 0.28852(10) 0.0372(5) Uani 1 1 d . . . . .
H39 H 0.150369 0.735828 0.284268 0.045 Uiso 1 1 calc R U . . .
C40 C 0.13708(19) 0.65471(11) 0.34061(9) 0.0305(4) Uani 1 1 d . . . . .
H40 H 0.112228 0.682526 0.371884 0.037 Uiso 1 1 calc R U . . .
C41 C 0.2809(2) 0.67739(18) 0.19769(11) 0.0545(8) Uani 1 1 d . . . . .
H41A H 0.254616 0.727004 0.191141 0.065 Uiso 1 1 calc R U . . .
H41B H 0.261296 0.651850 0.160872 0.065 Uiso 1 1 calc R U . . .
C42 C 0.4354(2) 0.67393(13) 0.21535(9) 0.0348(5) Uani 1 1 d . . . . .
H42A H 0.479757 0.649317 0.184692 0.042 Uiso 1 1 calc R U . . .
H42B H 0.471466 0.722250 0.218326 0.042 Uiso 1 1 calc R U . . .
C43 C 0.39250(19) 0.81227(10) 0.41915(9) 0.0277(4) Uani 1 1 d . . . . .
H43 H 0.388849 0.855198 0.398296 0.033 Uiso 1 1 calc R U . . .
C44 C 0.41746(18) 0.74988(10) 0.39152(8) 0.0245(4) Uani 1 1 d . . . . .
C45 C 0.42093(17) 0.68470(10) 0.42023(8) 0.0220(4) Uani 1 1 d . . . . .
C46 C 0.41394(17) 0.68562(10) 0.48105(8) 0.0220(4) Uani 1 1 d . . . . .
C47 C 0.44162(19) 0.62710(10) 0.51704(8) 0.0265(4) Uani 1 1 d . . . . .
H47 H 0.468843 0.584353 0.500588 0.032 Uiso 1 1 calc R U . . .
C48 C 0.4301(2) 0.63050(12) 0.57525(9) 0.0307(4) Uani 1 1 d . . . . .
H48 H 0.448484 0.590198 0.598633 0.037 Uiso 1 1 calc R U . . .
C49 C 0.3915(2) 0.69303(12) 0.60032(9) 0.0333(5) Uani 1 1 d . . . . .
H49 H 0.379261 0.694361 0.640390 0.040 Uiso 1 1 calc R U . . .
C50 C 0.3712(2) 0.75220(12) 0.56782(9) 0.0314(4) Uani 1 1 d . . . . .
H50 H 0.347848 0.794891 0.585495 0.038 Uiso 1 1 calc R U . . .
C51 C 0.38492(18) 0.75008(10) 0.50812(8) 0.0243(4) Uani 1 1 d . . . . .
C52 C 0.3447(2) 0.87897(11) 0.50286(10) 0.0355(5) Uani 1 1 d . . . . .
H52A H 0.259244 0.875722 0.519946 0.053 Uiso 1 1 calc R U . . .
H52B H 0.340233 0.916381 0.473832 0.053 Uiso 1 1 calc R U . . .
H52C H 0.415546 0.889565 0.533125 0.053 Uiso 1 1 calc R U . . .
N5A N 0.0881(4) 0.8283(2) 0.36546(19) 0.0814(11) Uiso 0.75 1 d . . P A 1
C53A C 0.0714(4) 0.8725(3) 0.3339(2) 0.0667(11) Uiso 0.75 1 d . . P A 1
C54A C 0.0585(11) 0.9211(6) 0.2896(5) 0.162(4) Uiso 0.75 1 d . . P A 1
H54A H 0.094861 0.901459 0.255235 0.243 Uiso 0.75 1 calc R U P A 1
H54B H 0.107291 0.963869 0.301442 0.243 Uiso 0.75 1 calc R U P A 1
H54C H -0.035976 0.932300 0.280643 0.243 Uiso 0.75 1 calc R U P A 1
N5B N 0.0760(12) 0.8478(7) 0.2072(5) 0.083(3) Uiso 0.25 1 d D . P B 2
C53B C 0.061(2) 0.8842(10) 0.2550(8) 0.107(6) Uiso 0.25 1 d D . P B 2
C54B C 0.0358(14) 0.9422(7) 0.3122(6) 0.063(3) Uiso 0.25 1 d D . P B 2
H54D H 0.089880 0.984429 0.308521 0.094 Uiso 0.25 1 calc R U P B 2
H54E H 0.062257 0.919073 0.349078 0.094 Uiso 0.25 1 calc R U P B 2
H54F H -0.058505 0.955169 0.310854 0.094 Uiso 0.25 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
H1A O1 H1B 104.4 . . ?
H2A O2 H2B 104.6 . . ?
C1 N1 H1 125.8 . . ?
C18 N1 H1 125.8 . . ?
C18 N1 C1 108.34(17) . . ?
C17 N2 C25 122.08(19) . . ?
C17 N2 C26 117.99(18) . . ?
C25 N2 C26 119.92(19) . . ?
N1 C1 C2 109.21(18) . . ?
N1 C1 C6 127.05(19) . . ?
C6 C1 C2 123.58(19) . . ?
C1 C2 C3 117.61(19) . . ?
C1 C2 C19 105.77(17) . . ?
C19 C2 C3 136.19(19) . . ?
C2 C3 C7 123.3(2) . . ?
C4 C3 C2 116.2(2) . . ?
C4 C3 C7 117.6(2) . . ?
C3 C4 H4 118.6 . . ?
C3 C4 C5 122.7(2) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C16 122.5(2) . . ?
C5 C6 C1 114.92(19) . . ?
C5 C6 C16 121.5(2) . . ?
C3 C7 H7A 109.0 . . ?
C3 C7 H7B 109.0 . . ?
C3 C7 C8 112.7(2) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 112.5(3) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C10 C9 C8 123.0(4) . . ?
C14 C9 C8 118.8(4) . . ?
C14 C9 C10 117.1(3) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(4) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C15 121.3(4) . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 C15 119.4(4) . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 121.8(4) . . ?
C9 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C12 C15 H15A 109.3 . . ?
C12 C15 H15B 109.3 . . ?
C12 C15 C16 111.8(2) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C6 C16 C15 113.58(19) . . ?
C6 C16 H16A 108.9 . . ?
C6 C16 H16B 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N2 C17 H17 120.1 . . ?
N2 C17 C18 119.72(19) . . ?
C18 C17 H17 120.1 . . ?
N1 C18 C17 126.90(18) . . ?
N1 C18 C19 110.42(19) . . ?
C17 C18 C19 122.7(2) . . ?
C18 C19 C2 106.12(18) . . ?
C18 C19 C20 116.87(19) . . ?
C20 C19 C2 136.69(19) . . ?
C19 C20 C25 119.14(18) . . ?
C21 C20 C19 124.0(2) . . ?
C21 C20 C25 116.8(2) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(2) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
N2 C25 C20 119.25(19) . . ?
C24 C25 N2 120.1(2) . . ?
C24 C25 C20 120.66(19) . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 N3 H3 126.0 . . ?
C44 N3 H3 126.0 . . ?
C44 N3 C27 108.01(16) . . ?
C43 N4 C51 121.91(17) . . ?
C43 N4 C52 117.86(17) . . ?
C51 N4 C52 120.20(18) . . ?
N3 C27 C28 109.54(16) . . ?
N3 C27 C32 126.78(18) . . ?
C32 C27 C28 123.34(18) . . ?
C27 C28 C45 105.66(16) . . ?
C29 C28 C27 118.22(17) . . ?
C29 C28 C45 135.02(17) . . ?
C28 C29 C33 122.91(17) . . ?
C30 C29 C28 115.85(18) . . ?
C30 C29 C33 118.23(17) . . ?
C29 C30 H30 118.6 . . ?
C29 C30 C31 122.76(19) . . ?
C31 C30 H30 118.6 . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.82(19) . . ?
C32 C31 H31 119.1 . . ?
C27 C32 C42 121.79(19) . . ?
C31 C32 C27 114.60(18) . . ?
C31 C32 C42 122.31(19) . . ?
C29 C33 H33A 109.2 . . ?
C29 C33 H33B 109.2 . . ?
C29 C33 C34 112.00(16) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 C33 111.62(16) . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C36 C35 C34 120.15(19) . . ?
C36 C35 C40 117.5(2) . . ?
C40 C35 C34 120.84(19) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(2) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(2) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C39 117.8(2) . . ?
C37 C38 C41 119.6(2) . . ?
C39 C38 C41 121.3(2) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(2) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.3(2) . . ?
C39 C40 H40 119.8 . . ?
C38 C41 H41A 109.0 . . ?
C38 C41 H41B 109.0 . . ?
C38 C41 C42 113.06(18) . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C32 C42 C41 112.53(17) . . ?
C32 C42 H42A 109.1 . . ?
C32 C42 H42B 109.1 . . ?
C41 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
N4 C43 H43 120.2 . . ?
N4 C43 C44 119.52(18) . . ?
C44 C43 H43 120.2 . . ?
N3 C44 C43 127.62(18) . . ?
N3 C44 C45 109.99(17) . . ?
C43 C44 C45 122.38(18) . . ?
C44 C45 C28 106.66(16) . . ?
C44 C45 C46 117.32(17) . . ?
C46 C45 C28 135.91(17) . . ?
C45 C46 C51 118.68(17) . . ?
C47 C46 C45 123.88(17) . . ?
C47 C46 C51 117.34(17) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.39(19) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.16(19) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.57(19) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.05(19) . . ?
C51 C50 H50 120.0 . . ?
N4 C51 C46 119.59(17) . . ?
N4 C51 C50 120.25(18) . . ?
C50 C51 C46 120.15(18) . . ?
N4 C52 H52A 109.5 . . ?
N4 C52 H52B 109.5 . . ?
N4 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5A C53A C54A 172.1(7) . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
N5B C53B C54B 172.3(18) . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 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
O1 H1A 0.8501 . ?
O1 H1B 0.8518 . ?
O2 H2A 0.8506 . ?
O2 H2B 0.8492 . ?
N1 H1 0.8800 . ?
N1 C1 1.372(3) . ?
N1 C18 1.361(3) . ?
N2 C17 1.334(3) . ?
N2 C25 1.400(3) . ?
N2 C26 1.478(3) . ?
C1 C2 1.432(3) . ?
C1 C6 1.405(3) . ?
C2 C3 1.434(3) . ?
C2 C19 1.434(3) . ?
C3 C4 1.371(3) . ?
C3 C7 1.522(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(3) . ?
C6 C16 1.508(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.543(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.516(4) . ?
C9 C10 1.382(6) . ?
C9 C14 1.357(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(5) . ?
C12 C13 1.382(5) . ?
C12 C15 1.509(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.562(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 C19 1.411(3) . ?
C19 C20 1.429(3) . ?
C20 C21 1.414(3) . ?
C20 C25 1.431(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.359(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.369(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N3 H3 0.8800 . ?
N3 C27 1.376(3) . ?
N3 C44 1.369(3) . ?
N4 C43 1.335(3) . ?
N4 C51 1.399(3) . ?
N4 C52 1.473(3) . ?
C27 C28 1.427(3) . ?
C27 C32 1.409(3) . ?
C28 C29 1.426(3) . ?
C28 C45 1.429(3) . ?
C29 C30 1.377(3) . ?
C29 C33 1.524(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.405(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(3) . ?
C32 C42 1.509(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.569(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.508(3) . ?
C35 C36 1.395(3) . ?
C35 C40 1.395(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(4) . ?
C38 C39 1.392(3) . ?
C38 C41 1.507(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(3) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.578(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C44 1.384(3) . ?
C44 C45 1.409(3) . ?
C45 C46 1.422(3) . ?
C46 C47 1.408(3) . ?
C46 C51 1.422(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.369(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.363(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.406(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N5A C53A 1.121(6) . ?
C53A C54A 1.382(10) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
N5B C53B 1.330(14) . ?
C53B C54B 1.762(16) . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 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
N1 C1 C2 C3 169.74(17) . . . . ?
N1 C1 C2 C19 -3.9(2) . . . . ?
N1 C1 C6 C5 175.18(18) . . . . ?
N1 C1 C6 C16 -16.2(3) . . . . ?
N1 C18 C19 C2 -2.0(2) . . . . ?
N1 C18 C19 C20 172.58(16) . . . . ?
N2 C17 C18 N1 -175.98(18) . . . . ?
N2 C17 C18 C19 2.2(3) . . . . ?
C1 N1 C18 C17 177.92(19) . . . . ?
C1 N1 C18 C19 -0.5(2) . . . . ?
C1 C2 C3 C4 17.9(3) . . . . ?
C1 C2 C3 C7 -142.4(2) . . . . ?
C1 C2 C19 C18 3.5(2) . . . . ?
C1 C2 C19 C20 -169.4(2) . . . . ?
C1 C6 C16 C15 -83.4(3) . . . . ?
C2 C1 C6 C5 -10.1(3) . . . . ?
C2 C1 C6 C16 158.57(18) . . . . ?
C2 C3 C4 C5 -14.9(3) . . . . ?
C2 C3 C7 C8 61.8(3) . . . . ?
C2 C19 C20 C21 0.4(4) . . . . ?
C2 C19 C20 C25 177.6(2) . . . . ?
C3 C2 C19 C18 -168.4(2) . . . . ?
C3 C2 C19 C20 18.7(4) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C3 C7 C8 C9 24.4(5) . . . . ?
C4 C3 C7 C8 -98.2(3) . . . . ?
C4 C5 C6 C1 13.9(3) . . . . ?
C4 C5 C6 C16 -154.9(2) . . . . ?
C5 C6 C16 C15 84.5(3) . . . . ?
C6 C1 C2 C3 -5.8(3) . . . . ?
C6 C1 C2 C19 -179.46(17) . . . . ?
C7 C3 C4 C5 146.6(2) . . . . ?
C7 C8 C9 C10 66.1(4) . . . . ?
C7 C8 C9 C14 -102.0(4) . . . . ?
C8 C9 C10 C11 -154.7(3) . . . . ?
C8 C9 C14 C13 155.7(3) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C10 C9 C14 C13 -13.1(4) . . . . ?
C10 C11 C12 C13 -13.5(4) . . . . ?
C10 C11 C12 C15 152.3(3) . . . . ?
C11 C12 C13 C14 14.2(4) . . . . ?
C11 C12 C15 C16 -83.7(4) . . . . ?
C12 C13 C14 C9 -0.8(4) . . . . ?
C12 C15 C16 C6 1.8(4) . . . . ?
C13 C12 C15 C16 81.9(4) . . . . ?
C14 C9 C10 C11 13.6(4) . . . . ?
C15 C12 C13 C14 -151.9(2) . . . . ?
C17 N2 C25 C20 -2.6(3) . . . . ?
C17 N2 C25 C24 175.97(19) . . . . ?
C17 C18 C19 C2 179.57(18) . . . . ?
C17 C18 C19 C20 -5.9(3) . . . . ?
C18 N1 C1 C2 2.8(2) . . . . ?
C18 N1 C1 C6 178.13(18) . . . . ?
C18 C19 C20 C21 -171.90(18) . . . . ?
C18 C19 C20 C25 5.2(3) . . . . ?
C19 C2 C3 C4 -170.9(2) . . . . ?
C19 C2 C3 C7 28.7(3) . . . . ?
C19 C20 C21 C22 -179.7(2) . . . . ?
C19 C20 C25 N2 -1.3(3) . . . . ?
C19 C20 C25 C24 -179.86(18) . . . . ?
C20 C21 C22 C23 -1.2(3) . . . . ?
C21 C20 C25 N2 176.09(17) . . . . ?
C21 C20 C25 C24 -2.5(3) . . . . ?
C21 C22 C23 C24 -1.5(4) . . . . ?
C22 C23 C24 C25 2.0(3) . . . . ?
C23 C24 C25 N2 -178.56(19) . . . . ?
C23 C24 C25 C20 0.0(3) . . . . ?
C25 N2 C17 C18 2.2(3) . . . . ?
C25 C20 C21 C22 3.1(3) . . . . ?
C26 N2 C17 C18 -178.86(18) . . . . ?
C26 N2 C25 C20 178.44(17) . . . . ?
C26 N2 C25 C24 -2.9(3) . . . . ?
N3 C27 C28 C29 166.80(16) . . . . ?
N3 C27 C28 C45 -2.98(19) . . . . ?
N3 C27 C32 C31 178.04(18) . . . . ?
N3 C27 C32 C42 -14.7(3) . . . . ?
N3 C44 C45 C28 -3.3(2) . . . . ?
N3 C44 C45 C46 173.42(15) . . . . ?
N4 C43 C44 N3 -179.70(17) . . . . ?
N4 C43 C44 C45 1.4(3) . . . . ?
C27 N3 C44 C43 -177.49(18) . . . . ?
C27 N3 C44 C45 1.5(2) . . . . ?
C27 C28 C29 C30 18.0(2) . . . . ?
C27 C28 C29 C33 -141.97(18) . . . . ?
C27 C28 C45 C44 3.76(19) . . . . ?
C27 C28 C45 C46 -172.1(2) . . . . ?
C27 C32 C42 C41 -78.5(3) . . . . ?
C28 C27 C32 C31 -9.4(3) . . . . ?
C28 C27 C32 C42 157.85(18) . . . . ?
C28 C29 C30 C31 -13.7(3) . . . . ?
C28 C29 C33 C34 52.0(2) . . . . ?
C28 C45 C46 C47 8.2(3) . . . . ?
C28 C45 C46 C51 -175.60(19) . . . . ?
C29 C28 C45 C44 -163.5(2) . . . . ?
C29 C28 C45 C46 20.7(4) . . . . ?
C29 C30 C31 C32 -3.2(3) . . . . ?
C29 C33 C34 C35 31.2(2) . . . . ?
C30 C29 C33 C34 -107.6(2) . . . . ?
C30 C31 C32 C27 14.5(3) . . . . ?
C30 C31 C32 C42 -152.71(19) . . . . ?
C31 C32 C42 C41 87.8(3) . . . . ?
C32 C27 C28 C29 -6.9(3) . . . . ?
C32 C27 C28 C45 -176.66(16) . . . . ?
C33 C29 C30 C31 147.30(19) . . . . ?
C33 C34 C35 C36 55.2(2) . . . . ?
C33 C34 C35 C40 -110.6(2) . . . . ?
C34 C35 C36 C37 -152.92(19) . . . . ?
C34 C35 C40 C39 153.17(19) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
C36 C35 C40 C39 -13.0(3) . . . . ?
C36 C37 C38 C39 -14.0(3) . . . . ?
C36 C37 C38 C41 153.0(2) . . . . ?
C37 C38 C39 C40 14.4(3) . . . . ?
C37 C38 C41 C42 -80.3(3) . . . . ?
C38 C39 C40 C35 -0.8(3) . . . . ?
C38 C41 C42 C32 3.3(3) . . . . ?
C39 C38 C41 C42 86.3(3) . . . . ?
C40 C35 C36 C37 13.4(3) . . . . ?
C41 C38 C39 C40 -152.5(2) . . . . ?
C43 N4 C51 C46 -1.7(3) . . . . ?
C43 N4 C51 C50 176.62(17) . . . . ?
C43 C44 C45 C28 175.71(17) . . . . ?
C43 C44 C45 C46 -7.5(3) . . . . ?
C44 N3 C27 C28 1.0(2) . . . . ?
C44 N3 C27 C32 174.39(17) . . . . ?
C44 C45 C46 C47 -167.32(17) . . . . ?
C44 C45 C46 C51 8.9(2) . . . . ?
C45 C28 C29 C30 -175.98(19) . . . . ?
C45 C28 C29 C33 24.0(3) . . . . ?
C45 C46 C47 C48 -178.38(18) . . . . ?
C45 C46 C51 N4 -4.6(3) . . . . ?
C45 C46 C51 C50 177.08(17) . . . . ?
C46 C47 C48 C49 -0.6(3) . . . . ?
C47 C46 C51 N4 171.84(16) . . . . ?
C47 C46 C51 C50 -6.5(3) . . . . ?
C47 C48 C49 C50 -3.3(3) . . . . ?
C48 C49 C50 C51 2.1(3) . . . . ?
C49 C50 C51 N4 -175.42(18) . . . . ?
C49 C50 C51 C46 2.9(3) . . . . ?
C51 N4 C43 C44 3.3(3) . . . . ?
C51 C46 C47 C48 5.4(3) . . . . ?
C52 N4 C43 C44 -178.85(17) . . . . ?
C52 N4 C51 C46 -179.46(16) . . . . ?
C52 N4 C51 C50 -1.2(3) . . . . ?
