#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:06:00 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241807.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_7241807
loop_
_publ_author_name
'Chahine, Ali Y.'
'Turner, David R.'
'Batten, Stuart R.'
_publ_section_title
;
 Crystal engineering of coordination polymers using flexible
 tetracarboxylate linkers with embedded cyclohexyldiamine cores
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              569
_journal_page_last               590
_journal_paper_doi               10.1039/D0CE01620A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C41 H44 N3 O11 Zn2.5, 0.75(C3 H7 N O)'
_chemical_formula_sum            'C43.25 H49.25 N3.75 O11.75 Zn2.5'
_chemical_formula_weight         973.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-04-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.4980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.8995(2)
_cell_length_b                   21.0392(2)
_cell_length_c                   32.8802(3)
_cell_measurement_reflns_used    14543
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.932
_cell_measurement_theta_min      3.911
_cell_volume                     14413.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            50261
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.932
_diffrn_reflns_theta_min         3.911
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.897
_exptl_crystal_description       plate
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.79798
_refine_diff_density_max         1.773
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.000077(19)
_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   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         14543
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0662
_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)+(0.1352P)²+31.5538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2134
_refine_ls_wR_factor_ref         0.2197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12581
_reflns_number_total             14543
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01620a2.cif
_cod_data_source_block           6Zn
_cod_depositor_comments
'Adding full bibliography for 7241796--7241816.cif.'
_cod_original_formula_sum        'C43.25 H49.25 N3.75 O11.75 Zn2.50'
_cod_database_code               7241807
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, 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
 O12-C42
 1.2 with sigma of 0.02
 H10A-O4_$5
 1.899 with sigma of 0.02
 H10B-O12
 1.671 with sigma of 0.02
3. Restrained planarity
 O13, N5, C45, C46, C47
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.001
5. Others
 Fixed Sof: O12(0.5) N4(0.5) C42(0.5) H42(0.5) C43(0.5) H43A(0.5) H43B(0.5)
 H43C(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5) O13(0.25) N5(0.25) C45(0.25)
 H45(0.25) C46(0.25) H46A(0.25) H46B(0.25) H46C(0.25) C47(0.25) H47A(0.25)
 H47B(0.25) H47C(0.25)
6.a Rotating group:
 O10(H10A,H10B)
6.b Ternary CH refined with riding coordinates:
 N2(H2), C1(H1), C4(H4)
6.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C15(H15A,
 H15B), C23(H23A,H23B), C31(H31A,H31B)
6.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C17(H17), C18(H18), C20(H20), C21(H21),
 C25(H25), C26(H26), C28(H28), C29(H29), C33(H33), C34(H34), C36(H36), C37(H37),
  C39(H39), C42(H42), C45(H45)
6.e Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.38400(2) 0.73283(2) 0.74377(2) 0.03605(15) Uani 1 1 d . . . . .
Zn2 Zn 0.500000 0.36264(3) 0.250000 0.03293(16) Uani 1 2 d S T P . .
Zn3 Zn 0.34738(2) 0.42047(2) 0.24067(2) 0.03415(14) Uani 1 1 d . . . . .
O1 O 0.44339(12) 0.77275(11) 0.70357(8) 0.0432(6) Uani 1 1 d . . . . .
O2 O 0.53331(11) 0.71473(10) 0.71222(7) 0.0345(5) Uani 1 1 d . . . . .
O3 O 0.82206(12) 1.02668(12) 0.69322(7) 0.0420(5) Uani 1 1 d . . . . .
O4 O 0.8102(2) 1.11656(15) 0.65814(11) 0.0855(13) Uani 1 1 d . . . . .
O5 O 0.82534(12) 0.80482(13) 0.28579(8) 0.0448(6) Uani 1 1 d . . . . .
O6 O 0.76869(12) 0.88852(12) 0.26249(8) 0.0425(5) Uani 1 1 d . . . . .
O7 O 0.48308(13) 0.43139(12) 0.29371(8) 0.0444(6) Uani 1 1 d . . . . .
O8 O 0.38610(12) 0.47654(11) 0.28260(8) 0.0427(5) Uani 1 1 d . . . . .
O9 O 0.40878(11) 0.35657(10) 0.22483(7) 0.0344(5) Uani 1 1 d . . . . .
O10 O 0.30721(14) 0.73303(14) 0.69758(9) 0.0541(7) Uani 1 1 d . . . . .
H10A H 0.312122 0.708350 0.672320 0.081 Uiso 1 1 d DR U . . .
H10B H 0.267041 0.755477 0.687998 0.081 Uiso 1 1 d DR U . . .
O11 O 0.36138(14) 0.82066(12) 0.76428(9) 0.0515(6) Uani 1 1 d . . . . .
N1 N 0.64761(16) 0.86874(15) 0.54086(8) 0.0447(7) Uani 1 1 d . . . . .
N2 N 0.56977(15) 0.71295(14) 0.40026(9) 0.0414(6) Uani 1 1 d . . . . .
H2 H 0.603177 0.681296 0.396432 0.050 Uiso 1 1 calc R U . . .
N3 N 0.3330(3) 0.9226(2) 0.7549(2) 0.112(2) Uani 1 1 d . . . . .
C1 C 0.59655(17) 0.75829(17) 0.43121(10) 0.0408(7) Uani 1 1 d . . . . .
H1 H 0.629612 0.782403 0.418323 0.049 Uiso 1 1 calc R U . . .
C2 C 0.5487(2) 0.80735(19) 0.44505(11) 0.0478(8) Uani 1 1 d . . . . .
H2A H 0.527459 0.828238 0.421391 0.057 Uiso 1 1 calc R U . . .
H2B H 0.516183 0.786112 0.459616 0.057 Uiso 1 1 calc R U . . .
C3 C 0.5831(2) 0.85667(18) 0.47273(11) 0.0467(8) Uani 1 1 d . . . . .
H3A H 0.552377 0.887492 0.481273 0.056 Uiso 1 1 calc R U . . .
H3B H 0.614490 0.879035 0.457838 0.056 Uiso 1 1 calc R U . . .
C4 C 0.61674(18) 0.82455(16) 0.51019(10) 0.0403(7) Uani 1 1 d . . . . .
H4 H 0.583422 0.801824 0.523728 0.048 Uiso 1 1 calc R U . . .
C5 C 0.66377(19) 0.77407(18) 0.49706(11) 0.0449(8) Uani 1 1 d . . . . .
H5A H 0.697891 0.794659 0.483626 0.054 Uiso 1 1 calc R U . . .
H5B H 0.682978 0.752462 0.521065 0.054 Uiso 1 1 calc R U . . .
C6 C 0.63064(19) 0.72515(17) 0.46808(11) 0.0444(8) Uani 1 1 d . . . . .
H6A H 0.662253 0.695673 0.459028 0.053 Uiso 1 1 calc R U . . .
H6B H 0.599713 0.701130 0.482355 0.053 Uiso 1 1 calc R U . . .
C7 C 0.5993(2) 0.90159(17) 0.56295(10) 0.0456(8) Uani 1 1 d . . . . .
H7A H 0.564479 0.915117 0.543683 0.055 Uiso 1 1 calc R U . . .
H7B H 0.618440 0.939328 0.575766 0.055 Uiso 1 1 calc R U . . .
C8 C 0.57258(19) 0.86044(16) 0.59522(10) 0.0414(7) Uani 1 1 d . . . . .
C9 C 0.5111(2) 0.8730(2) 0.60724(12) 0.0543(10) Uani 1 1 d . . . . .
H9 H 0.485829 0.903905 0.593654 0.065 Uiso 1 1 calc R U . . .
C10 C 0.4874(2) 0.8396(2) 0.63930(12) 0.0528(9) Uani 1 1 d . . . . .
H10 H 0.446432 0.848330 0.647032 0.063 Uiso 1 1 calc R U . . .
C11 C 0.52447(17) 0.79330(16) 0.65979(10) 0.0388(7) Uani 1 1 d . . . . .
C12 C 0.58454(19) 0.77891(18) 0.64722(11) 0.0441(8) Uani 1 1 d . . . . .
H12 H 0.608874 0.746660 0.660116 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6084(2) 0.81253(19) 0.61544(11) 0.0470(8) Uani 1 1 d . . . . .
H13 H 0.649080 0.802933 0.607491 0.056 Uiso 1 1 calc R U . . .
C14 C 0.49829(16) 0.75782(15) 0.69442(10) 0.0353(6) Uani 1 1 d . . . . .
C15 C 0.6923(2) 0.9136(2) 0.52393(11) 0.0550(10) Uani 1 1 d . . . . .
H15A H 0.668777 0.942487 0.505256 0.066 Uiso 1 1 calc R U . . .
H15B H 0.722890 0.890500 0.508823 0.066 Uiso 1 1 calc R U . . .
C16 C 0.7278(2) 0.9511(2) 0.55802(11) 0.0541(10) Uani 1 1 d . . . . .
C17 C 0.7273(3) 1.0169(2) 0.55711(13) 0.0703(14) Uani 1 1 d . . . . .
H17 H 0.708910 1.037932 0.534228 0.084 Uiso 1 1 calc R U . . .
C18 C 0.7541(3) 1.0517(2) 0.59003(14) 0.0711(14) Uani 1 1 d . . . . .
H18 H 0.753012 1.095894 0.589400 0.085 Uiso 1 1 calc R U . . .
C19 C 0.7828(2) 1.02021(19) 0.62401(12) 0.0510(9) Uani 1 1 d . . . . .
C20 C 0.78438(18) 0.95416(19) 0.62465(11) 0.0455(8) Uani 1 1 d . . . . .
H20 H 0.803591 0.933112 0.647299 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7575(2) 0.91938(19) 0.59170(12) 0.0489(9) Uani 1 1 d . . . . .
H21 H 0.759281 0.875216 0.592064 0.059 Uiso 1 1 calc R U . . .
C22 C 0.8065(2) 1.05832(19) 0.66073(12) 0.0517(9) Uani 1 1 d . . . . .
C23 C 0.51337(19) 0.67829(19) 0.41251(12) 0.0482(9) Uani 1 1 d . . . . .
H23A H 0.477467 0.707430 0.412966 0.058 Uiso 1 1 calc R U . . .
H23B H 0.522476 0.661817 0.439911 0.058 Uiso 1 1 calc R U . . .
C24 C 0.49492(18) 0.62379(18) 0.38389(11) 0.0435(8) Uani 1 1 d . . . . .
C25 C 0.54070(19) 0.5805(2) 0.37308(13) 0.0513(9) Uani 1 1 d . . . . .
H25 H 0.582978 0.584522 0.383884 0.062 Uiso 1 1 calc R U . . .
C26 C 0.52405(18) 0.53124(18) 0.34636(12) 0.0459(8) Uani 1 1 d . . . . .
H26 H 0.555107 0.502453 0.339339 0.055 Uiso 1 1 calc R U . . .
C27 C 0.46106(16) 0.52476(16) 0.33002(10) 0.0369(7) Uani 1 1 d . . . . .
C28 C 0.41517(18) 0.56830(18) 0.34084(11) 0.0443(8) Uani 1 1 d . . . . .
H28 H 0.372901 0.564525 0.329981 0.053 Uiso 1 1 calc R U . . .
C29 C 0.43240(18) 0.61759(18) 0.36793(12) 0.0453(8) Uani 1 1 d . . . . .
H29 H 0.401497 0.646341 0.375225 0.054 Uiso 1 1 calc R U . . .
C30 C 0.44276(17) 0.47311(15) 0.29951(10) 0.0364(7) Uani 1 1 d . . . . .
C31 C 0.55443(18) 0.74343(19) 0.36077(11) 0.0442(8) Uani 1 1 d . . . . .
H31A H 0.524973 0.778281 0.364270 0.053 Uiso 1 1 calc R U . . .
H31B H 0.532735 0.712925 0.342357 0.053 Uiso 1 1 calc R U . . .
C32 C 0.61258(17) 0.76862(17) 0.34157(10) 0.0397(7) Uani 1 1 d . . . . .
C33 C 0.61008(18) 0.82698(19) 0.32177(13) 0.0484(8) Uani 1 1 d . . . . .
H33 H 0.573179 0.851707 0.321671 0.058 Uiso 1 1 calc R U . . .
C34 C 0.66222(19) 0.84860(19) 0.30215(13) 0.0493(9) Uani 1 1 d . . . . .
H34 H 0.659697 0.887291 0.288434 0.059 Uiso 1 1 calc R U . . .
C35 C 0.71795(17) 0.81308(16) 0.30280(10) 0.0377(7) Uani 1 1 d . . . . .
C36 C 0.72086(18) 0.75477(17) 0.32290(11) 0.0420(7) Uani 1 1 d . . . . .
H36 H 0.757968 0.730309 0.323339 0.050 Uiso 1 1 calc R U . . .
C37 C 0.66871(19) 0.73334(17) 0.34215(11) 0.0436(8) Uani 1 1 d . . . . .
H37 H 0.671206 0.694556 0.355752 0.052 Uiso 1 1 calc R U . . .
C38 C 0.77455(17) 0.83652(16) 0.28208(10) 0.0390(7) Uani 1 1 d . . . . .
C39 C 0.3532(3) 0.8667(2) 0.74211(17) 0.0686(13) Uani 1 1 d . . . . .
H39 H 0.361571 0.862604 0.714862 0.082 Uiso 1 1 calc R U . . .
C40 C 0.3310(6) 0.9786(4) 0.7285(4) 0.161(5) Uani 1 1 d . . . . .
H40A H 0.331445 0.965397 0.700553 0.241 Uiso 1 1 calc R U . . .
H40B H 0.367737 1.004847 0.735635 0.241 Uiso 1 1 calc R U . . .
H40C H 0.292541 1.002256 0.731918 0.241 Uiso 1 1 calc R U . . .
C41 C 0.3204(6) 0.9328(3) 0.7967(3) 0.158(5) Uani 1 1 d . . . . .
H41A H 0.330414 0.894912 0.812207 0.237 Uiso 1 1 calc R U . . .
H41B H 0.275842 0.943080 0.798199 0.237 Uiso 1 1 calc R U . . .
H41C H 0.346367 0.967267 0.807760 0.237 Uiso 1 1 calc R U . . .
O12 O 0.1927(5) 0.7783(5) 0.7080(3) 0.098(3) Uani 0.5 1 d D U P . .
N4 N 0.1277(3) 0.8376(3) 0.74308(15) 0.0409(13) Uani 0.5 1 d . . P . .
C42 C 0.1822(7) 0.8302(8) 0.7303(4) 0.102(4) Uani 0.5 1 d D U P . .
H42 H 0.214485 0.860009 0.736115 0.123 Uiso 0.5 1 calc R U P . .
C43 C 0.0829(9) 0.7879(5) 0.7297(3) 0.105(6) Uani 0.5 1 d . . P . .
H43A H 0.061238 0.772923 0.752572 0.158 Uiso 0.5 1 calc R U P . .
H43B H 0.105782 0.753428 0.718448 0.158 Uiso 0.5 1 calc R U P . .
H43C H 0.051946 0.804502 0.709328 0.158 Uiso 0.5 1 calc R U P . .
C44 C 0.1011(3) 0.8825(3) 0.76907(19) 0.0355(13) Uani 0.5 1 d . . P . .
H44A H 0.063980 0.901835 0.755075 0.053 Uiso 0.5 1 calc R U P . .
H44B H 0.132369 0.914678 0.776587 0.053 Uiso 0.5 1 calc R U P . .
H44C H 0.088802 0.861467 0.793172 0.053 Uiso 0.5 1 calc R U P . .
O13 O 0.4636(13) 0.7379(12) 0.5272(8) 0.131(8) Uiso 0.25 1 d . . P . .
N5 N 0.4456(7) 0.6796(7) 0.5809(4) 0.054(3) Uiso 0.25 1 d . . P . .
C45 C 0.4805(7) 0.7051(7) 0.5541(4) 0.040(3) Uiso 0.25 1 d . . P . .
H45 H 0.524143 0.695761 0.556915 0.048 Uiso 0.25 1 calc R U P . .
C46 C 0.4655(8) 0.6391(8) 0.6106(5) 0.053(4) Uiso 0.25 1 d . . P . .
H46A H 0.455718 0.596351 0.601860 0.080 Uiso 0.25 1 calc R U P . .
H46B H 0.444019 0.648309 0.634637 0.080 Uiso 0.25 1 calc R U P . .
H46C H 0.510989 0.643393 0.616470 0.080 Uiso 0.25 1 calc R U P . .
C47 C 0.3973(14) 0.7041(14) 0.5870(9) 0.096(7) Uiso 0.25 1 d . . P . .
H47A H 0.392983 0.742900 0.571614 0.145 Uiso 0.25 1 calc R U P . .
H47B H 0.396936 0.713459 0.615539 0.145 Uiso 0.25 1 calc R U P . .
H47C H 0.362310 0.676243 0.578816 0.145 Uiso 0.25 1 calc R U P . .
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 O2 90.62(10) . 2_656 ?
O1 Zn1 O5 177.90(11) . 8_466 ?
O1 Zn1 O10 89.99(12) . . ?
O5 Zn1 O2 88.32(10) 8_466 2_656 ?
O5 Zn1 O10 91.38(11) 8_466 . ?
O9 Zn1 O1 89.99(9) 6_566 . ?
O9 Zn1 O2 80.65(8) 6_566 2_656 ?
O9 Zn1 O5 91.63(10) 6_566 8_466 ?
O9 Zn1 O10 88.82(10) 6_566 . ?
O10 Zn1 O2 169.45(10) . 2_656 ?
O11 Zn1 O1 90.56(11) . . ?
O11 Zn1 O2 97.48(11) . 2_656 ?
O11 Zn1 O5 87.78(11) . 8_466 ?
O11 Zn1 O9 178.05(11) . 6_566 ?
O11 Zn1 O10 93.05(12) . . ?
Zn1 Zn2 Zn1 100.54(2) 6_565 5_666 ?
O2 Zn2 Zn1 76.48(6) 5_666 5_666 ?
O2 Zn2 Zn1 44.38(6) 5_666 6_565 ?
O2 Zn2 Zn1 44.38(6) 6_565 5_666 ?
O2 Zn2 Zn1 76.48(6) 6_565 6_565 ?
O2 Zn2 O2 84.20(12) 6_565 5_666 ?
O7 Zn2 Zn1 108.43(7) 2_655 5_666 ?
O7 Zn2 Zn1 124.69(7) . 5_666 ?
O7 Zn2 Zn1 124.69(7) 2_655 6_565 ?
O7 Zn2 Zn1 108.43(7) . 6_565 ?
O7 Zn2 O2 169.05(10) 2_655 5_666 ?
O7 Zn2 O2 169.05(10) . 6_565 ?
O7 Zn2 O2 92.63(9) . 5_666 ?
O7 Zn2 O2 92.63(9) 2_655 6_565 ?
O7 Zn2 O7 92.34(15) 2_655 . ?
O9 Zn2 Zn1 133.16(6) . 5_666 ?
O9 Zn2 Zn1 40.11(6) . 6_565 ?
O9 Zn2 Zn1 133.16(6) 2_655 6_565 ?
O9 Zn2 Zn1 40.11(6) 2_655 5_666 ?
O9 Zn2 O2 81.61(9) . 5_666 ?
O9 Zn2 O2 92.99(9) . 6_565 ?
O9 Zn2 O2 92.99(9) 2_655 5_666 ?
O9 Zn2 O2 81.60(9) 2_655 6_565 ?
O9 Zn2 O7 96.91(10) 2_655 2_655 ?
O9 Zn2 O7 96.91(9) . . ?
O9 Zn2 O7 88.12(10) 2_655 . ?
O9 Zn2 O7 88.12(10) . 2_655 ?
O9 Zn2 O9 172.75(12) 2_655 . ?
O3 Zn3 O6 107.72(11) 8_465 3_445 ?
O3 Zn3 O9 108.69(10) 8_465 . ?
O8 Zn3 O3 107.02(11) . 8_465 ?
O8 Zn3 O6 105.23(11) . 3_445 ?
O8 Zn3 O9 111.14(10) . . ?
O9 Zn3 O6 116.59(10) . 3_445 ?
C14 O1 Zn1 131.5(2) . . ?
Zn2 O2 Zn1 91.36(8) 5_666 2_656 ?
Zn2 O2 Zn1 91.36(8) 6_566 2_656 ?
Zn2 O2 Zn2 0.00(2) 5_666 6_566 ?
C14 O2 Zn1 124.8(2) . 2_656 ?
C14 O2 Zn2 126.2(2) . 5_666 ?
C14 O2 Zn2 126.2(2) . 6_566 ?
C22 O3 Zn3 113.9(2) . 8_566 ?
C38 O5 Zn1 132.8(2) . 8_565 ?
C38 O6 Zn3 115.5(2) . 3 ?
C30 O7 Zn2 138.5(2) . . ?
C30 O8 Zn3 126.7(2) . . ?
Zn2 O9 Zn1 100.68(10) . 6_565 ?
Zn3 O9 Zn1 111.17(11) . 6_565 ?
Zn3 O9 Zn2 117.68(11) . . ?
Zn1 O10 H10A 118.5 . . ?
Zn1 O10 H10B 143.3 . . ?
H10A O10 H10B 97.1 . . ?
C39 O11 Zn1 123.3(3) . . ?
C7 N1 C4 110.7(3) . . ?
C7 N1 C15 111.7(3) . . ?
C15 N1 C4 113.7(3) . . ?
C1 N2 H2 107.0 . . ?
C23 N2 H2 107.0 . . ?
C23 N2 C1 113.7(3) . . ?
C31 N2 H2 107.0 . . ?
C31 N2 C1 112.0(3) . . ?
C31 N2 C23 109.7(3) . . ?
C39 N3 C40 121.3(7) . . ?
C39 N3 C41 121.5(6) . . ?
C41 N3 C40 116.7(6) . . ?
N2 C1 H1 106.2 . . ?
N2 C1 C2 114.8(3) . . ?
N2 C1 C6 112.4(3) . . ?
C2 C1 H1 106.2 . . ?
C6 C1 H1 106.2 . . ?
C6 C1 C2 110.3(3) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.3(3) . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C2 C3 C4 110.3(3) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N1 C4 C3 114.8(3) . . ?
N1 C4 H4 106.5 . . ?
N1 C4 C5 111.8(3) . . ?
C3 C4 H4 106.5 . . ?
C3 C4 C5 110.1(3) . . ?
C5 C4 H4 106.5 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 111.9(3) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C1 C6 C5 110.3(3) . . ?
C1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N1 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
N1 C7 C8 112.7(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C9 C8 C7 119.3(3) . . ?
C13 C8 C7 122.3(4) . . ?
C13 C8 C9 118.2(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C14 119.7(3) . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 C14 120.7(3) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 121.1(4) . . ?
C12 C13 H13 119.5 . . ?
O1 C14 O2 124.9(3) . . ?
O1 C14 C11 117.0(3) . . ?
O2 C14 C11 118.1(3) . . ?
N1 C15 H15A 109.6 . . ?
N1 C15 H15B 109.6 . . ?
N1 C15 C16 110.1(3) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 C21 119.8(4) . . ?
C21 C16 C15 119.9(4) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C22 119.0(4) . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 C22 121.0(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 120.2 . . ?
C20 C21 C16 119.6(4) . . ?
C20 C21 H21 120.2 . . ?
O3 C22 C19 116.1(3) . . ?
O4 C22 O3 124.3(4) . . ?
O4 C22 C19 119.6(4) . . ?
N2 C23 H23A 109.2 . . ?
N2 C23 H23B 109.2 . . ?
N2 C23 C24 112.1(3) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C25 C24 C23 120.6(3) . . ?
C29 C24 C23 119.8(3) . . ?
C29 C24 C25 119.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 119.2(3) . . ?
C26 C27 C30 120.7(3) . . ?
C28 C27 C30 120.0(3) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 120.2(3) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
O7 C30 O8 126.4(3) . . ?
O7 C30 C27 118.1(3) . . ?
O8 C30 C27 115.4(3) . . ?
N2 C31 H31A 108.9 . . ?
N2 C31 H31B 108.9 . . ?
N2 C31 C32 113.5(3) . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C33 C32 C31 120.3(3) . . ?
C37 C32 C31 121.0(3) . . ?
C37 C32 C33 118.7(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.3(3) . . ?
C34 C35 C38 120.7(3) . . ?
C36 C35 C38 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 119.4 . . ?
C36 C37 C32 121.1(3) . . ?
C36 C37 H37 119.4 . . ?
O5 C38 O6 123.7(3) . . ?
O5 C38 C35 118.4(3) . . ?
O6 C38 C35 117.8(3) . . ?
O11 C39 N3 123.2(5) . . ?
O11 C39 H39 118.4 . . ?
N3 C39 H39 118.4 . . ?
N3 C40 H40A 109.5 . . ?
N3 C40 H40B 109.5 . . ?
N3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 N4 C43 113.0(10) . . ?
C42 N4 C44 134.0(9) . . ?
C44 N4 C43 112.9(8) . . ?
O12 C42 H42 120.8 . . ?
N4 C42 O12 118.5(14) . . ?
N4 C42 H42 120.8 . . ?
N4 C43 H43A 109.5 . . ?
N4 C43 H43B 109.5 . . ?
N4 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 N5 C46 126.6(15) . . ?
C47 N5 C45 118(2) . . ?
C47 N5 C46 112(2) . . ?
O13 C45 N5 127.5(19) . . ?
O13 C45 H45 116.2 . . ?
N5 C45 H45 116.2 . . ?
N5 C46 H46A 109.5 . . ?
N5 C46 H46B 109.5 . . ?
N5 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C47 H47A 109.5 . . ?
N5 C47 H47B 109.5 . . ?
N5 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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 2.062(2) . ?
Zn1 O2 2.199(2) 2_656 ?
Zn1 O5 2.075(2) 8_466 ?
Zn1 O9 2.060(2) 6_566 ?
Zn1 O10 2.121(3) . ?
Zn1 O11 2.035(2) . ?
Zn2 O2 2.194(2) 5_666 ?
Zn2 O2 2.194(2) 6_565 ?
Zn2 O7 2.089(2) . ?
Zn2 O7 2.088(2) 2_655 ?
Zn2 O9 2.022(2) 2_655 ?
Zn2 O9 2.022(2) . ?
Zn3 O3 1.955(2) 8_465 ?
Zn3 O6 1.964(2) 3_445 ?
Zn3 O8 1.942(2) . ?
Zn3 O9 1.957(2) . ?
O1 C14 1.249(4) . ?
O2 C14 1.278(4) . ?
O3 C22 1.279(5) . ?
O4 C22 1.231(5) . ?
O5 C38 1.251(4) . ?
O6 C38 1.271(4) . ?
O7 C30 1.242(4) . ?
O8 C30 1.270(4) . ?
O10 H10A 0.9917 . ?
O10 H10B 0.9928 . ?
O11 C39 1.216(6) . ?
N1 C4 1.482(4) . ?
N1 C7 1.462(5) . ?
N1 C15 1.468(5) . ?
N2 H2 0.9800 . ?
N2 C1 1.473(4) . ?
N2 C23 1.469(4) . ?
N2 C31 1.461(5) . ?
N3 C39 1.328(6) . ?
N3 C40 1.463(9) . ?
N3 C41 1.437(10) . ?
C1 H1 0.9800 . ?
C1 C2 1.531(5) . ?
C1 C6 1.526(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.523(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.527(5) . ?
C4 H4 0.9800 . ?
C4 C5 1.532(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.531(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.510(5) . ?
C8 C9 1.399(6) . ?
C8 C13 1.393(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(5) . ?
C11 C12 1.386(5) . ?
C11 C14 1.500(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(5) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.516(5) . ?
C16 C17 1.384(6) . ?
C16 C21 1.396(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(6) . ?
C19 C20 1.390(6) . ?
C19 C22 1.501(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(5) . ?
C21 H21 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.514(5) . ?
C24 C25 1.388(5) . ?
C24 C29 1.376(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(5) . ?
C27 C28 1.392(5) . ?
C27 C30 1.508(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.396(5) . ?
C29 H29 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.509(5) . ?
C32 C33 1.389(5) . ?
C32 C37 1.387(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(5) . ?
C35 C36 1.393(5) . ?
C35 C38 1.494(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.378(5) . ?
C37 H37 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
O12 C42 1.343(14) . ?
N4 C42 1.254(15) . ?
N4 C43 1.448(16) . ?
N4 C44 1.416(8) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O13 C45 1.15(3) . ?
N5 C45 1.30(2) . ?
N5 C46 1.34(2) . ?
N5 C47 1.16(3) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 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
O10 H10B O12 0.99 1.80 2.623(10) 138.0 . 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 C14 O2 -6.9(5) . . . . ?
Zn1 O1 C14 C11 172.8(2) . . . . ?
Zn1 O2 C14 O1 -103.8(3) 2_656 . . . ?
Zn1 O2 C14 C11 76.4(3) 2_656 . . . ?
Zn1 O5 C38 O6 -55.2(5) 8_565 . . . ?
Zn1 O5 C38 C35 126.6(3) 8_565 . . . ?
Zn1 O11 C39 N3 173.9(5) . . . . ?
Zn2 O2 C14 O1 19.1(5) 6_566 . . . ?
Zn2 O2 C14 O1 19.1(5) 5_666 . . . ?
Zn2 O2 C14 C11 -160.6(2) 5_666 . . . ?
Zn2 O2 C14 C11 -160.6(2) 6_566 . . . ?
Zn2 O7 C30 O8 19.2(6) . . . . ?
Zn2 O7 C30 C27 -162.0(2) . . . . ?
Zn3 O3 C22 O4 3.9(6) 8_566 . . . ?
Zn3 O3 C22 C19 -176.3(3) 8_566 . . . ?
Zn3 O6 C38 O5 -4.0(4) 3 . . . ?
Zn3 O6 C38 C35 174.2(2) 3 . . . ?
Zn3 O8 C30 O7 -3.6(5) . . . . ?
Zn3 O8 C30 C27 177.6(2) . . . . ?
N1 C4 C5 C6 175.3(3) . . . . ?
N1 C7 C8 C9 -154.4(4) . . . . ?
N1 C7 C8 C13 29.6(5) . . . . ?
N1 C15 C16 C17 -125.8(5) . . . . ?
N1 C15 C16 C21 50.1(6) . . . . ?
N2 C1 C2 C3 -172.7(3) . . . . ?
N2 C1 C6 C5 173.8(3) . . . . ?
N2 C23 C24 C25 49.3(5) . . . . ?
N2 C23 C24 C29 -129.8(4) . . . . ?
N2 C31 C32 C33 -139.4(4) . . . . ?
N2 C31 C32 C37 42.7(4) . . . . ?
C1 N2 C23 C24 -169.1(3) . . . . ?
C1 N2 C31 C32 64.8(4) . . . . ?
C1 C2 C3 C4 -59.3(4) . . . . ?
C2 C1 C6 C5 -56.6(4) . . . . ?
C2 C3 C4 N1 -175.4(3) . . . . ?
C2 C3 C4 C5 57.3(4) . . . . ?
C3 C4 C5 C6 -55.8(4) . . . . ?
C4 N1 C7 C8 77.7(4) . . . . ?
C4 N1 C15 C16 -172.9(4) . . . . ?
C4 C5 C6 C1 55.5(4) . . . . ?
C6 C1 C2 C3 59.0(4) . . . . ?
C7 N1 C4 C3 73.0(4) . . . . ?
C7 N1 C4 C5 -160.6(3) . . . . ?
C7 N1 C15 C16 61.0(5) . . . . ?
C7 C8 C9 C10 -174.4(4) . . . . ?
C7 C8 C13 C12 174.7(3) . . . . ?
C8 C9 C10 C11 -0.1(7) . . . . ?
C9 C8 C13 C12 -1.3(6) . . . . ?
C9 C10 C11 C12 -2.2(6) . . . . ?
C9 C10 C11 C14 179.8(4) . . . . ?
C10 C11 C12 C13 2.7(6) . . . . ?
C10 C11 C14 O1 -0.9(5) . . . . ?
C10 C11 C14 O2 178.9(3) . . . . ?
C11 C12 C13 C8 -0.9(6) . . . . ?
C12 C11 C14 O1 -178.9(3) . . . . ?
C12 C11 C14 O2 0.9(5) . . . . ?
C13 C8 C9 C10 1.8(6) . . . . ?
C14 C11 C12 C13 -179.3(3) . . . . ?
C15 N1 C4 C3 -53.7(5) . . . . ?
C15 N1 C4 C5 72.8(4) . . . . ?
C15 N1 C7 C8 -154.5(3) . . . . ?
C15 C16 C17 C18 173.6(5) . . . . ?
C15 C16 C21 C20 -173.6(4) . . . . ?
C16 C17 C18 C19 1.1(9) . . . . ?
C17 C16 C21 C20 2.3(7) . . . . ?
C17 C18 C19 C20 0.2(8) . . . . ?
C17 C18 C19 C22 -174.9(5) . . . . ?
C18 C19 C20 C21 -0.2(7) . . . . ?
C18 C19 C22 O3 168.4(4) . . . . ?
C18 C19 C22 O4 -11.9(7) . . . . ?
C19 C20 C21 C16 -1.0(6) . . . . ?
C20 C19 C22 O3 -6.6(6) . . . . ?
C20 C19 C22 O4 173.1(5) . . . . ?
C21 C16 C17 C18 -2.4(8) . . . . ?
C22 C19 C20 C21 174.7(4) . . . . ?
C23 N2 C1 C2 -55.3(4) . . . . ?
C23 N2 C1 C6 71.9(4) . . . . ?
C23 N2 C31 C32 -168.0(3) . . . . ?
C23 C24 C25 C26 -178.9(4) . . . . ?
C23 C24 C29 C28 178.6(4) . . . . ?
C24 C25 C26 C27 0.0(6) . . . . ?
C25 C24 C29 C28 -0.4(6) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C25 C26 C27 C30 177.4(4) . . . . ?
C26 C27 C28 C29 -0.3(6) . . . . ?
C26 C27 C30 O7 9.9(5) . . . . ?
C26 C27 C30 O8 -171.2(3) . . . . ?
C27 C28 C29 C24 0.5(6) . . . . ?
C28 C27 C30 O7 -172.8(3) . . . . ?
C28 C27 C30 O8 6.1(5) . . . . ?
C29 C24 C25 C26 0.1(6) . . . . ?
C30 C27 C28 C29 -177.7(3) . . . . ?
C31 N2 C1 C2 69.7(4) . . . . ?
C31 N2 C1 C6 -163.1(3) . . . . ?
C31 N2 C23 C24 64.6(4) . . . . ?
C31 C32 C33 C34 -176.4(4) . . . . ?
C31 C32 C37 C36 176.8(3) . . . . ?
C32 C33 C34 C35 -1.5(6) . . . . ?
C33 C32 C37 C36 -1.2(5) . . . . ?
C33 C34 C35 C36 1.0(6) . . . . ?
C33 C34 C35 C38 -179.3(4) . . . . ?
C34 C35 C36 C37 -0.6(5) . . . . ?
C34 C35 C38 O5 175.3(3) . . . . ?
C34 C35 C38 O6 -3.0(5) . . . . ?
C35 C36 C37 C32 0.7(6) . . . . ?
C36 C35 C38 O5 -5.0(5) . . . . ?
C36 C35 C38 O6 176.7(3) . . . . ?
C37 C32 C33 C34 1.6(6) . . . . ?
C38 C35 C36 C37 179.7(3) . . . . ?
C40 N3 C39 O11 172.8(8) . . . . ?
C41 N3 C39 O11 1.2(13) . . . . ?
C43 N4 C42 O12 -2.3(14) . . . . ?
C44 N4 C42 O12 174.6(8) . . . . ?
C46 N5 C45 O13 176(2) . . . . ?
C47 N5 C45 O13 -24(3) . . . . ?
