#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:40:40 +0200 (Fri 05 de Jul de 2024) $
#$Revision: 293205 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/31/7063161.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_7063161
loop_
_publ_author_name
'Podjed, Nina'
'Košmrlj, Janez'
'Modec, Barbara'
_publ_section_title
;
 Piperidine and piperazine analogs in action: zinc(ii)-mediated formation
 of amidines
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8844
_journal_page_last               8859
_journal_paper_doi               10.1039/D4NJ00235K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         '2(C20 H20 N3 O2 Zn0.5), C2 H3 N1'
_chemical_formula_sum            'C42 H43 N7 O4 Zn'
_chemical_formula_weight         775.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-03
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-04-04 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.3260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.61490(10)
_cell_length_b                   10.83280(10)
_cell_length_c                   25.0497(3)
_cell_measurement_reflns_used    8435
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.1550
_cell_measurement_theta_min      3.4810
_cell_volume                     3688.29(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  32.00   1.00    1.00    --  -41.76  37.00 150.00   98
  2  ω    -55.00   4.00   1.00    1.00    --  -41.76  37.00  30.00   59
  3  ω    -77.00   6.00   1.00    1.00    --  -41.76 115.00-171.00   83
  4  ω     37.00 102.00   1.00    4.00    --  109.50-125.00   0.00   65
  5  ω     99.00 126.00   1.00    4.00    --  109.50 125.00  60.00   27
  6  ω     63.00 113.00   1.00    4.00    --  109.50-125.00 -60.00   50
  7  ω     90.00 173.00   1.00    4.00    --  109.50  30.00 -60.00   83
  8  ω     37.00 100.00   1.00    4.00    --  109.50-125.00  90.00   63
  9  ω     65.00 117.00   1.00    4.00    --  109.50-125.00 150.00   52
 10  ω     40.00  99.00   1.00    4.00    --  109.50 -94.00 150.00   59
 11  ω     37.00  77.00   1.00    4.00    --  109.50 -94.00  90.00   40
 12  ω     68.00  96.00   1.00    4.00    --  109.50-125.00  30.00   28
 13  ω     84.00 174.00   1.00    4.00    --  109.50  45.00-180.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0244799000
_diffrn_orient_matrix_UB_12      -0.0782220000
_diffrn_orient_matrix_UB_13      -0.0488433000
_diffrn_orient_matrix_UB_21      0.0133832000
_diffrn_orient_matrix_UB_22      -0.1145311000
_diffrn_orient_matrix_UB_23      0.0361437000
_diffrn_orient_matrix_UB_31      -0.1098494000
_diffrn_orient_matrix_UB_32      -0.0314329000
_diffrn_orient_matrix_UB_33      -0.0101769000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17736
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.288
_diffrn_reflns_theta_min         3.535
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.00091(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7509
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0315
_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)+(0.0476P)²+1.0446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6690
_reflns_number_total             7509
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00235k2.cif
_cod_data_source_block           17
_cod_depositor_comments
'Adding full bibliography for 7063150--7063171.cif.'
_cod_database_code               7063161
_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   0.935
_shelx_estimated_absorpt_t_min   0.648
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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
 C45A-C44 \\sim C45-C44
 with sigma of 0.01
 C46-C45 \\sim C46A-C45A
 with sigma of 0.01
 C47-C46 \\sim C47-C46A
 with sigma of 0.01
 C48A-C47 \\sim C48-C47
 with sigma of 0.01
 C49A-C48A \\sim C49-C48
 with sigma of 0.01
 C49A-C44 \\sim C49-C44
 with sigma of 0.01
 N5-C51 \\sim N5A-C51A
 with sigma of 0.02
 C51-C52 \\sim C51A-C52A
 with sigma of 0.02
 N5-C52 \\sim N5A-C52A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 N5, C51, C52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H47A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C48A)=Sof(H48A)=
 Sof(C49A)=Sof(H49A)=1-FVAR(1)
 Sof(H47)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C48)=Sof(H48)=Sof(C49)=
 Sof(H49)=FVAR(1)
 Sof(N5A)=Sof(C51A)=Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=1-FVAR(2)
 Sof(N5)=Sof(C51)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C40(H40A,
 H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17), C25(H25),
 C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34),
  C36(H36), C37(H37), C47(H47), C47(H47A), C45(H45), C46(H46), C48(H48),
 C49(H49), C45A(H45A), C46A(H46A), C48A(H48A), C49A(H49A)
5.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C52A(H52D,H52E,H52F)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.259
_oxdiff_exptl_absorpt_empirical_full_min 0.567
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Zn1 Zn 0.500000 0.500000 0.500000 0.01444(8) Uani 1 2 d S . P . .
O1 O 0.37331(6) 0.46785(9) 0.54011(4) 0.01844(19) Uani 1 1 d . . . . .
O11 O 0.26608(7) 0.55133(10) 0.59438(4) 0.0237(2) Uani 1 1 d . . . . .
N1 N 0.47752(7) 0.68083(10) 0.54104(4) 0.0155(2) Uani 1 1 d . . . . .
N2 N 0.59535(8) 0.43109(10) 0.56695(4) 0.0162(2) Uani 1 1 d . . . . .
H2 H 0.6379(13) 0.3879(19) 0.5499(7) 0.024(4) Uiso 1 1 d . . . . .
N22 N 0.69529(8) 0.38096(10) 0.67106(4) 0.0183(2) Uani 1 1 d . . . . .
C10 C 0.53101(9) 0.78847(12) 0.54167(5) 0.0163(2) Uani 1 1 d . . . . .
C11 C 0.61353(10) 0.79804(13) 0.50993(6) 0.0208(3) Uani 1 1 d . . . . .
H11 H 0.631345 0.731975 0.488840 0.025 Uiso 1 1 calc R U . . .
C12 C 0.66695(11) 0.90549(14) 0.51053(6) 0.0261(3) Uani 1 1 d . . . . .
H12 H 0.721330 0.911107 0.489843 0.031 Uiso 1 1 calc R U . . .
C13 C 0.64138(12) 1.00765(13) 0.54178(7) 0.0272(3) Uani 1 1 d . . . . .
H13 H 0.678107 1.079981 0.541251 0.033 Uiso 1 1 calc R U . . .
C14 C 0.56265(11) 0.99977(13) 0.57272(6) 0.0243(3) Uani 1 1 d . . . . .
H14 H 0.546297 1.066827 0.593623 0.029 Uiso 1 1 calc R U . . .
C15 C 0.50519(9) 0.89051(13) 0.57349(5) 0.0192(3) Uani 1 1 d . . . . .
C16 C 0.42272(10) 0.87910(14) 0.60466(6) 0.0234(3) Uani 1 1 d . . . . .
H16 H 0.404420 0.944146 0.626189 0.028 Uiso 1 1 calc R U . . .
C17 C 0.36998(9) 0.77205(14) 0.60303(6) 0.0217(3) Uani 1 1 d . . . . .
H17 H 0.314918 0.763656 0.623035 0.026 Uiso 1 1 calc R U . . .
C18 C 0.40003(9) 0.67421(12) 0.57062(5) 0.0165(2) Uani 1 1 d . . . . .
C19 C 0.34061(9) 0.55415(12) 0.56850(5) 0.0170(2) Uani 1 1 d . . . . .
C20 C 0.65543(10) 0.52522(13) 0.59608(6) 0.0201(3) Uani 1 1 d . . . . .
H20A H 0.613081 0.575935 0.616894 0.024 Uiso 1 1 calc R U . . .
H20B H 0.685624 0.578342 0.570516 0.024 Uiso 1 1 calc R U . . .
C21 C 0.73556(10) 0.46831(13) 0.63325(5) 0.0200(3) Uani 1 1 d . . . . .
H21A H 0.782465 0.425767 0.612074 0.024 Uiso 1 1 calc R U . . .
H21B H 0.770356 0.533461 0.653030 0.024 Uiso 1 1 calc R U . . .
C22 C 0.63281(10) 0.28828(13) 0.64340(6) 0.0237(3) Uani 1 1 d . . . . .
H22A H 0.601940 0.237438 0.669552 0.028 Uiso 1 1 calc R U . . .
H22B H 0.673044 0.235145 0.622425 0.028 Uiso 1 1 calc R U . . .
C23 C 0.55350(10) 0.34912(13) 0.60675(6) 0.0222(3) Uani 1 1 d . . . . .
H23A H 0.514550 0.285521 0.588308 0.027 Uiso 1 1 calc R U . . .
H23B H 0.510072 0.396602 0.628237 0.027 Uiso 1 1 calc R U . . .
C24 C 0.76606(9) 0.33490(13) 0.70974(5) 0.0192(3) Uani 1 1 d . . . . .
C25 C 0.77291(11) 0.20964(14) 0.72316(6) 0.0248(3) Uani 1 1 d . . . . .
H25 H 0.731136 0.153195 0.705447 0.030 Uiso 1 1 calc R U . . .
C26 C 0.84131(11) 0.16823(15) 0.76263(6) 0.0288(3) Uani 1 1 d . . . . .
H26 H 0.844840 0.084533 0.770778 0.035 Uiso 1 1 calc R U . . .
C27 C 0.90399(10) 0.24991(16) 0.78984(6) 0.0282(3) Uani 1 1 d . . . . .
H27 H 0.948933 0.222028 0.816519 0.034 Uiso 1 1 calc R U . . .
C28 C 0.89877(11) 0.37427(16) 0.77667(6) 0.0276(3) Uani 1 1 d . . . . .
H28 H 0.940859 0.429918 0.794670 0.033 Uiso 1 1 calc R U . . .
C29 C 0.83168(10) 0.41687(14) 0.73705(6) 0.0234(3) Uani 1 1 d . . . . .
H29 H 0.830048 0.500395 0.728459 0.028 Uiso 1 1 calc R U . . .
Zn2 Zn 1.000000 0.500000 0.500000 0.01525(8) Uani 1 2 d S . P . .
O3 O 0.86446(6) 0.44708(9) 0.52191(4) 0.01733(18) Uani 1 1 d . . . . .
O33 O 0.75459(7) 0.29340(9) 0.52141(4) 0.0219(2) Uani 1 1 d . . . . .
N3 N 0.97995(7) 0.31010(10) 0.45932(4) 0.0157(2) Uani 1 1 d . . . . .
N4 N 1.07710(8) 0.41049(11) 0.56986(5) 0.0174(2) Uani 1 1 d . . . . .
H4 H 1.1180(15) 0.469(2) 0.5815(9) 0.036(5) Uiso 1 1 d . . . . .
N44 N 1.12446(8) 0.21244(12) 0.64508(5) 0.0222(2) Uani 1 1 d . . . . .
C30 C 1.03886(9) 0.23857(12) 0.42884(5) 0.0179(2) Uani 1 1 d . . . . .
C31 C 1.12711(10) 0.28906(14) 0.41121(6) 0.0227(3) Uani 1 1 d . . . . .
H31 H 1.145192 0.369377 0.420474 0.027 Uiso 1 1 calc R U . . .
C32 C 1.18585(11) 0.21940(15) 0.38045(7) 0.0295(3) Uani 1 1 d . . . . .
H32 H 1.243689 0.253242 0.368890 0.035 Uiso 1 1 calc R U . . .
C33 C 1.16019(12) 0.09689(16) 0.36593(7) 0.0341(4) Uani 1 1 d . . . . .
H33 H 1.200637 0.051365 0.344639 0.041 Uiso 1 1 calc R U . . .
C34 C 1.07633(12) 0.04553(15) 0.38307(7) 0.0335(4) Uani 1 1 d . . . . .
H34 H 1.060119 -0.035420 0.373881 0.040 Uiso 1 1 calc R U . . .
C35 C 1.01363(10) 0.11515(14) 0.41492(6) 0.0243(3) Uani 1 1 d . . . . .
C36 C 0.92482(11) 0.06669(14) 0.43278(7) 0.0314(3) Uani 1 1 d . . . . .
H36 H 0.906120 -0.013957 0.424500 0.038 Uiso 1 1 calc R U . . .
C37 C 0.86703(11) 0.13958(14) 0.46224(7) 0.0282(3) Uani 1 1 d . . . . .
H37 H 0.808078 0.109364 0.473958 0.034 Uiso 1 1 calc R U . . .
C38 C 0.89717(9) 0.26109(12) 0.47485(5) 0.0183(3) Uani 1 1 d . . . . .
C39 C 0.83264(9) 0.34057(12) 0.50885(5) 0.0167(2) Uani 1 1 d . . . . .
C40 C 1.14070(9) 0.30559(13) 0.55703(5) 0.0197(3) Uani 1 1 d . . . . .
H40A H 1.188482 0.333190 0.532368 0.024 Uiso 1 1 calc R U . . .
H40B H 1.100666 0.242110 0.539208 0.024 Uiso 1 1 calc R U . . .
C41 C 1.19500(10) 0.24996(14) 0.60623(5) 0.0213(3) Uani 1 1 d . . . . .
H41A H 1.232779 0.178877 0.595836 0.026 Uiso 1 1 calc R U . . .
H41B H 1.240302 0.310269 0.622323 0.026 Uiso 1 1 calc R U . . .
C42 C 1.06535(11) 0.31780(15) 0.66084(6) 0.0260(3) Uani 1 1 d . . . . .
H42A H 1.107728 0.379126 0.678529 0.031 Uiso 1 1 calc R U . . .
H42B H 1.018014 0.290799 0.685869 0.031 Uiso 1 1 calc R U . . .
C43 C 1.01170(10) 0.37465(14) 0.61215(6) 0.0226(3) Uani 1 1 d . . . . .
H43A H 0.963568 0.315984 0.597459 0.027 Uiso 1 1 calc R U . . .
H43B H 0.976368 0.447157 0.623237 0.027 Uiso 1 1 calc R U . . .
C44 C 1.15442(11) 0.12636(14) 0.68479(6) 0.0238(3) Uani 1 1 d D . . . .
C47 C 1.20321(15) -0.06091(19) 0.75990(8) 0.0439(4) Uani 1 1 d D . . . .
H47 H 1.220186 -0.120943 0.785322 0.053 Uiso 0.684(13) 1 calc R U P A 1
H47A H 1.212694 -0.128511 0.782495 0.053 Uiso 0.316(13) 1 calc R U P A 2
C45 C 1.0864(3) 0.0842(4) 0.72026(19) 0.0345(9) Uani 0.684(13) 1 d D . P A 1
H45 H 1.023711 0.118506 0.719208 0.041 Uiso 0.684(13) 1 calc R U P A 1
C46 C 1.1109(3) -0.0078(4) 0.7569(2) 0.0430(10) Uani 0.684(13) 1 d D . P A 1
H46 H 1.064190 -0.034429 0.779977 0.052 Uiso 0.684(13) 1 calc R U P A 1
C48 C 1.2688(4) -0.0220(5) 0.72411(17) 0.0366(11) Uani 0.684(13) 1 d D . P A 1
H48 H 1.330182 -0.059789 0.724377 0.044 Uiso 0.684(13) 1 calc R U P A 1
C49 C 1.2473(2) 0.0719(4) 0.68731(18) 0.0278(8) Uani 0.684(13) 1 d D . P A 1
H49 H 1.294665 0.098052 0.664522 0.033 Uiso 0.684(13) 1 calc R U P A 1
C45A C 1.1155(10) 0.1276(13) 0.7360(4) 0.048(3) Uani 0.316(13) 1 d D . P A 2
H45A H 1.072721 0.190337 0.744754 0.058 Uiso 0.316(13) 1 calc R U P A 2
C46A C 1.1404(11) 0.0363(12) 0.7735(4) 0.060(4) Uani 0.316(13) 1 d D . P A 2
H46A H 1.115803 0.039335 0.807367 0.072 Uiso 0.316(13) 1 calc R U P A 2
C48A C 1.2491(11) -0.0549(14) 0.7141(4) 0.055(4) Uani 0.316(13) 1 d D . P A 2
H48A H 1.298106 -0.111485 0.707182 0.066 Uiso 0.316(13) 1 calc R U P A 2
C49A C 1.2233(12) 0.0356(14) 0.6771(5) 0.055(4) Uani 0.316(13) 1 d D . P A 2
H49A H 1.254236 0.035347 0.644948 0.066 Uiso 0.316(13) 1 calc R U P A 2
N5 N 0.0052(3) 0.6546(4) 0.7546(2) 0.0902(16) Uani 0.732(7) 1 d D . P B 1
C51 C 0.0582(2) 0.6699(3) 0.7224(2) 0.0513(10) Uani 0.732(7) 1 d D . P B 1
C52 C 0.1284(3) 0.6887(3) 0.68121(13) 0.0513(9) Uani 0.732(7) 1 d D . P B 1
H52A H 0.110016 0.638472 0.650661 0.077 Uiso 0.732(7) 1 calc R U P B 1
H52B H 0.193108 0.665843 0.695040 0.077 Uiso 0.732(7) 1 calc R U P B 1
H52C H 0.128245 0.773987 0.670841 0.077 Uiso 0.732(7) 1 calc R U P B 1
N5A N 0.0462(7) 0.6440(10) 0.7973(4) 0.072(3) Uiso 0.268(7) 1 d D . P B 2
C51A C 0.0632(10) 0.6611(12) 0.7551(6) 0.067(3) Uiso 0.268(7) 1 d D . P B 2
C52A C 0.0849(11) 0.6775(13) 0.6983(5) 0.070(3) Uiso 0.268(7) 1 d D . P B 2
H52D H 0.145794 0.637023 0.691700 0.105 Uiso 0.268(7) 1 calc R U P B 2
H52E H 0.090320 0.763894 0.690513 0.105 Uiso 0.268(7) 1 calc R U P B 2
H52F H 0.032776 0.642054 0.675836 0.105 Uiso 0.268(7) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O1 Zn1 O1 180.0 . 3_666 ?
O1 Zn1 N1 77.59(4) . . ?
O1 Zn1 N1 102.41(4) 3_666 . ?
O1 Zn1 N1 102.41(4) . 3_666 ?
O1 Zn1 N1 77.59(4) 3_666 3_666 ?
O1 Zn1 N2 87.45(4) . 3_666 ?
O1 Zn1 N2 92.55(4) . . ?
O1 Zn1 N2 92.55(4) 3_666 3_666 ?
O1 Zn1 N2 87.45(4) 3_666 . ?
N1 Zn1 N1 180.0 3_666 . ?
N2 Zn1 N1 92.14(4) . . ?
N2 Zn1 N1 92.14(4) 3_666 3_666 ?
N2 Zn1 N1 87.86(4) . 3_666 ?
N2 Zn1 N1 87.86(4) 3_666 . ?
N2 Zn1 N2 180.0 3_666 . ?
C19 O1 Zn1 118.40(8) . . ?
C10 N1 Zn1 131.32(9) . . ?
C18 N1 Zn1 110.08(8) . . ?
C18 N1 C10 118.54(11) . . ?
Zn1 N2 H2 100.9(12) . . ?
C20 N2 Zn1 115.49(8) . . ?
C20 N2 H2 104.3(12) . . ?
C20 N2 C23 107.88(10) . . ?
C23 N2 Zn1 119.19(8) . . ?
C23 N2 H2 107.5(13) . . ?
C22 N22 C21 111.43(11) . . ?
C24 N22 C21 113.81(10) . . ?
C24 N22 C22 115.82(11) . . ?
N1 C10 C11 119.50(12) . . ?
N1 C10 C15 121.27(12) . . ?
C11 C10 C15 119.23(12) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.52(13) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.59(14) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.64(13) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.85(13) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 119.16(13) . . ?
C16 C15 C10 118.30(12) . . ?
C16 C15 C14 122.54(13) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.54(13) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.12(12) . . ?
C18 C17 H17 120.4 . . ?
N1 C18 C17 123.22(12) . . ?
N1 C18 C19 117.56(11) . . ?
C17 C18 C19 119.22(12) . . ?
O1 C19 C18 116.28(11) . . ?
O11 C19 O1 126.91(12) . . ?
O11 C19 C18 116.81(12) . . ?
N2 C20 H20A 109.1 . . ?
N2 C20 H20B 109.1 . . ?
N2 C20 C21 112.33(11) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
N22 C21 C20 111.99(11) . . ?
N22 C21 H21A 109.2 . . ?
N22 C21 H21B 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N22 C22 H22A 109.4 . . ?
N22 C22 H22B 109.4 . . ?
N22 C22 C23 111.10(11) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
N2 C23 C22 112.30(11) . . ?
N2 C23 H23A 109.1 . . ?
N2 C23 H23B 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 N22 122.60(12) . . ?
C25 C24 C29 117.57(12) . . ?
C29 C24 N22 119.81(12) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.01(14) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.83(15) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.88(13) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.00(14) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.68(14) . . ?
C28 C29 H29 119.7 . . ?
O3 Zn2 O3 180.0 . 3_766 ?
O3 Zn2 N3 77.42(4) . . ?
O3 Zn2 N3 77.42(4) 3_766 3_766 ?
O3 Zn2 N3 102.58(4) . 3_766 ?
O3 Zn2 N3 102.58(4) 3_766 . ?
O3 Zn2 N4 93.39(4) . . ?
O3 Zn2 N4 86.61(4) . 3_766 ?
O3 Zn2 N4 86.61(4) 3_766 . ?
O3 Zn2 N4 93.39(4) 3_766 3_766 ?
N3 Zn2 N3 180.0 . 3_766 ?
N4 Zn2 N3 90.17(4) . 3_766 ?
N4 Zn2 N3 89.84(4) 3_766 3_766 ?
N4 Zn2 N3 89.84(4) . . ?
N4 Zn2 N3 90.16(4) 3_766 . ?
N4 Zn2 N4 180.0 . 3_766 ?
C39 O3 Zn2 119.16(8) . . ?
C30 N3 Zn2 133.57(8) . . ?
C38 N3 Zn2 107.99(9) . . ?
C38 N3 C30 118.04(11) . . ?
Zn2 N4 H4 102.1(14) . . ?
C40 N4 Zn2 115.02(8) . . ?
C40 N4 H4 104.9(14) . . ?
C43 N4 Zn2 113.91(8) . . ?
C43 N4 H4 110.3(14) . . ?
C43 N4 C40 109.88(11) . . ?
C42 N44 C41 110.79(12) . . ?
C44 N44 C41 118.66(11) . . ?
C44 N44 C42 117.89(12) . . ?
N3 C30 C31 119.22(12) . . ?
N3 C30 C35 121.72(12) . . ?
C31 C30 C35 119.06(13) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.82(13) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.22(14) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.08(15) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.20(14) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 119.61(13) . . ?
C36 C35 C30 118.11(13) . . ?
C36 C35 C34 122.27(14) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.18(14) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.55(13) . . ?
C38 C37 H37 120.2 . . ?
N3 C38 C37 123.38(13) . . ?
N3 C38 C39 117.74(12) . . ?
C37 C38 C39 118.87(12) . . ?
O3 C39 C38 117.28(11) . . ?
O33 C39 O3 126.57(13) . . ?
O33 C39 C38 116.14(12) . . ?
N4 C40 H40A 109.0 . . ?
N4 C40 H40B 109.0 . . ?
N4 C40 C41 113.06(11) . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
N44 C41 C40 109.95(11) . . ?
N44 C41 H41A 109.7 . . ?
N44 C41 H41B 109.7 . . ?
C40 C41 H41A 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
N44 C42 H42A 109.6 . . ?
N44 C42 H42B 109.6 . . ?
N44 C42 C43 110.28(12) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
N4 C43 C42 113.72(11) . . ?
N4 C43 H43A 108.8 . . ?
N4 C43 H43B 108.8 . . ?
C42 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
N44 C44 C45A 121.8(3) . . ?
C45 C44 N44 119.40(17) . . ?
C49 C44 N44 122.6(2) . . ?
C49 C44 C45 117.8(2) . . ?
C49A C44 N44 123.0(4) . . ?
C49A C44 C45A 115.2(5) . . ?
C46 C47 H47 121.2 . . ?
C48 C47 H47 121.2 . . ?
C48 C47 C46 117.6(3) . . ?
C46A C47 H47A 120.3 . . ?
C48A C47 H47A 120.3 . . ?
C48A C47 C46A 119.3(6) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
C47 C46 C45 121.4(3) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C47 C48 H48 118.7 . . ?
C47 C48 C49 122.6(4) . . ?
C49 C48 H48 118.7 . . ?
C44 C49 H49 120.2 . . ?
C48 C49 C44 119.7(4) . . ?
C48 C49 H49 120.2 . . ?
C44 C45A H45A 119.5 . . ?
C46A C45A C44 121.0(6) . . ?
C46A C45A H45A 119.5 . . ?
C47 C46A H46A 120.2 . . ?
C45A C46A C47 119.6(6) . . ?
C45A C46A H46A 120.2 . . ?
C47 C48A H48A 120.1 . . ?
C47 C48A C49A 119.8(9) . . ?
C49A C48A H48A 120.1 . . ?
C44 C49A H49A 117.9 . . ?
C48A C49A C44 124.1(8) . . ?
C48A C49A H49A 117.9 . . ?
N5 C51 C52 178.9(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5A C51A C52A 177.1(15) . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 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
Zn1 O1 2.0754(9) . ?
Zn1 O1 2.0754(9) 3_666 ?
Zn1 N1 2.2415(11) . ?
Zn1 N1 2.2415(11) 3_666 ?
Zn1 N2 2.1914(11) 3_666 ?
Zn1 N2 2.1914(11) . ?
O1 C19 1.2706(17) . ?
O11 C19 1.2358(17) . ?
N1 C10 1.3744(17) . ?
N1 C18 1.3258(17) . ?
N2 H2 0.87(2) . ?
N2 C20 1.4739(16) . ?
N2 C23 1.4740(17) . ?
N22 C21 1.4675(17) . ?
N22 C22 1.4640(17) . ?
N22 C24 1.4169(16) . ?
C10 C11 1.4175(19) . ?
C10 C15 1.4189(18) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.411(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.361(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.4194(19) . ?
C15 C16 1.410(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.363(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.4102(19) . ?
C18 C19 1.5310(17) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.5228(18) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.5259(18) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.400(2) . ?
C24 C29 1.4086(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.393(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(2) . ?
C29 H29 0.9300 . ?
Zn2 O3 2.0378(9) . ?
Zn2 O3 2.0379(9) 3_766 ?
Zn2 N3 2.3050(11) 3_766 ?
Zn2 N3 2.3050(11) . ?
Zn2 N4 2.2115(11) . ?
Zn2 N4 2.2116(11) 3_766 ?
O3 C39 1.2688(17) . ?
O33 C39 1.2362(17) . ?
N3 C30 1.3775(17) . ?
N3 C38 1.3245(17) . ?
N4 H4 0.88(2) . ?
N4 C40 1.4754(17) . ?
N4 C43 1.4750(17) . ?
N44 C41 1.4639(18) . ?
N44 C42 1.4639(18) . ?
N44 C44 1.4064(18) . ?
C30 C31 1.4140(19) . ?
C30 C35 1.4189(19) . ?
C31 H31 0.9300 . ?
C31 C32 1.369(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.414(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.362(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.419(2) . ?
C35 C36 1.414(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.362(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.4092(19) . ?
C38 C39 1.5249(18) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.5242(18) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.5155(19) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.397(3) . ?
C44 C49 1.394(4) . ?
C44 C45A 1.417(6) . ?
C44 C49A 1.380(7) . ?
C47 H47 0.9300 . ?
C47 H47A 0.9300 . ?
C47 C46 1.381(4) . ?
C47 C48 1.368(4) . ?
C47 C46A 1.410(7) . ?
C47 C48A 1.340(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.382(4) . ?
C46 H46 0.9300 . ?
C48 H48 0.9300 . ?
C48 C49 1.392(4) . ?
C49 H49 0.9300 . ?
C45A H45A 0.9300 . ?
C45A C46A 1.392(7) . ?
C46A H46A 0.9300 . ?
C48A H48A 0.9300 . ?
C48A C49A 1.380(7) . ?
C49A H49A 0.9300 . ?
N5 C51 1.125(6) . ?
C51 C52 1.461(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
N5A C51A 1.109(14) . ?
C51A C52A 1.482(13) . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O33 0.87(2) 2.05(2) 2.9177(15) 169.8(17) . yes
N4 H4 O11 0.88(2) 2.21(2) 3.0236(14) 153.0(19) 1_655 yes
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
Zn1 O1 C19 O11 179.14(10) . . . . ?
Zn1 O1 C19 C18 -0.72(14) . . . . ?
Zn1 N1 C10 C11 3.69(17) . . . . ?
Zn1 N1 C10 C15 -176.37(9) . . . . ?
Zn1 N1 C18 C17 177.17(10) . . . . ?
Zn1 N1 C18 C19 -3.45(13) . . . . ?
Zn1 N2 C20 C21 -167.07(9) . . . . ?
Zn1 N2 C23 C22 167.87(9) . . . . ?
N1 C10 C11 C12 179.99(13) . . . . ?
N1 C10 C15 C14 -179.90(12) . . . . ?
N1 C10 C15 C16 -0.08(19) . . . . ?
N1 C18 C19 O1 3.03(17) . . . . ?
N1 C18 C19 O11 -176.85(11) . . . . ?
N2 C20 C21 N22 -55.47(16) . . . . ?
N22 C22 C23 N2 57.30(16) . . . . ?
N22 C24 C25 C26 -177.88(13) . . . . ?
N22 C24 C29 C28 177.27(13) . . . . ?
C10 N1 C18 C17 -0.40(18) . . . . ?
C10 N1 C18 C19 178.98(10) . . . . ?
C10 C11 C12 C13 -0.5(2) . . . . ?
C10 C15 C16 C17 -0.6(2) . . . . ?
C11 C10 C15 C14 0.04(19) . . . . ?
C11 C10 C15 C16 179.86(12) . . . . ?
C11 C12 C13 C14 0.8(2) . . . . ?
C12 C13 C14 C15 -0.7(2) . . . . ?
C13 C14 C15 C10 0.3(2) . . . . ?
C13 C14 C15 C16 -179.50(14) . . . . ?
C14 C15 C16 C17 179.17(14) . . . . ?
C15 C10 C11 C12 0.0(2) . . . . ?
C15 C16 C17 C18 0.8(2) . . . . ?
C16 C17 C18 N1 -0.3(2) . . . . ?
C16 C17 C18 C19 -179.69(12) . . . . ?
C17 C18 C19 O1 -177.56(12) . . . . ?
C17 C18 C19 O11 2.56(18) . . . . ?
C18 N1 C10 C11 -179.35(11) . . . . ?
C18 N1 C10 C15 0.60(17) . . . . ?
C20 N2 C23 C22 -57.84(15) . . . . ?
C21 N22 C22 C23 -53.17(16) . . . . ?
C21 N22 C24 C25 -134.52(14) . . . . ?
C21 N22 C24 C29 46.76(17) . . . . ?
C22 N22 C21 C20 52.59(15) . . . . ?
C22 N22 C24 C25 -3.45(19) . . . . ?
C22 N22 C24 C29 177.83(13) . . . . ?
C23 N2 C20 C21 56.75(14) . . . . ?
C24 N22 C21 C20 -174.22(11) . . . . ?
C24 N22 C22 C23 174.64(11) . . . . ?
C24 C25 C26 C27 0.3(2) . . . . ?
C25 C24 C29 C28 -1.5(2) . . . . ?
C25 C26 C27 C28 -0.9(2) . . . . ?
C26 C27 C28 C29 0.3(2) . . . . ?
C27 C28 C29 C24 1.0(2) . . . . ?
C29 C24 C25 C26 0.9(2) . . . . ?
Zn2 O3 C39 O33 176.18(10) . . . . ?
Zn2 O3 C39 C38 -2.92(14) . . . . ?
Zn2 N3 C30 C31 -9.01(19) . . . . ?
Zn2 N3 C30 C35 170.60(10) . . . . ?
Zn2 N3 C38 C37 -173.04(12) . . . . ?
Zn2 N3 C38 C39 5.95(13) . . . . ?
Zn2 N4 C40 C41 177.95(8) . . . . ?
Zn2 N4 C43 C42 -177.79(10) . . . . ?
N3 C30 C31 C32 -179.36(13) . . . . ?
N3 C30 C35 C34 179.48(14) . . . . ?
N3 C30 C35 C36 0.7(2) . . . . ?
N3 C38 C39 O3 -2.78(17) . . . . ?
N3 C38 C39 O33 178.03(12) . . . . ?
N4 C40 C41 N44 56.25(15) . . . . ?
N44 C42 C43 N4 -55.04(17) . . . . ?
N44 C44 C45 C46 174.6(3) . . . . ?
N44 C44 C49 C48 -173.3(3) . . . . ?
N44 C44 C45A C46A 175.2(8) . . . . ?
N44 C44 C49A C48A -175.5(10) . . . . ?
C30 N3 C38 C37 0.7(2) . . . . ?
C30 N3 C38 C39 179.64(11) . . . . ?
C30 C31 C32 C33 -0.2(2) . . . . ?
C30 C35 C36 C37 0.2(2) . . . . ?
C31 C30 C35 C34 -0.9(2) . . . . ?
C31 C30 C35 C36 -179.72(14) . . . . ?
C31 C32 C33 C34 -0.8(3) . . . . ?
C32 C33 C34 C35 0.9(3) . . . . ?
C33 C34 C35 C30 -0.1(3) . . . . ?
C33 C34 C35 C36 178.70(17) . . . . ?
C34 C35 C36 C37 -178.54(16) . . . . ?
C35 C30 C31 C32 1.0(2) . . . . ?
C35 C36 C37 C38 -0.7(3) . . . . ?
C36 C37 C38 N3 0.2(2) . . . . ?
C36 C37 C38 C39 -178.74(14) . . . . ?
C37 C38 C39 O3 176.26(13) . . . . ?
C37 C38 C39 O33 -2.94(18) . . . . ?
C38 N3 C30 C31 179.28(12) . . . . ?
C38 N3 C30 C35 -1.11(19) . . . . ?
C40 N4 C43 C42 51.49(15) . . . . ?
C41 N44 C42 C43 57.85(15) . . . . ?
C41 N44 C44 C45 -176.3(3) . . . . ?
C41 N44 C44 C49 -2.6(3) . . . . ?
C41 N44 C44 C45A 149.3(9) . . . . ?
C41 N44 C44 C49A -30.5(11) . . . . ?
C42 N44 C41 C40 -58.46(15) . . . . ?
C42 N44 C44 C45 45.4(3) . . . . ?
C42 N44 C44 C49 -140.9(2) . . . . ?
C42 N44 C44 C45A 11.0(9) . . . . ?
C42 N44 C44 C49A -168.8(11) . . . . ?
C43 N4 C40 C41 -51.94(14) . . . . ?
C44 N44 C41 C40 160.50(12) . . . . ?
C44 N44 C42 C43 -160.78(12) . . . . ?
C44 C45 C46 C47 0.2(6) . . . . ?
C44 C45A C46A C47 -1.7(16) . . . . ?
C47 C48 C49 C44 -2.5(5) . . . . ?
C47 C48A C49A C44 3(2) . . . . ?
C45 C44 C49 C48 0.6(4) . . . . ?
C46 C47 C48 C49 3.2(5) . . . . ?
C48 C47 C46 C45 -2.1(5) . . . . ?
C49 C44 C45 C46 0.5(5) . . . . ?
C45A C44 C49A C48A 4.7(16) . . . . ?
C46A C47 C48A C49A -9.9(16) . . . . ?
C48A C47 C46A C45A 9.4(14) . . . . ?
C49A C44 C45A C46A -5.0(14) . . . . ?
