#------------------------------------------------------------------------------
#$Date: 2023-11-08 02:02:10 +0200 (Wed, 08 Nov 2023) $
#$Revision: 287478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714413.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_7714413
loop_
_publ_author_name
'Zhong, Minli'
'Xia, Siyao'
'Liu, Sanmei'
'Jin, Caiju'
'Deng, Shengjun'
'Xiao, Weiming'
'Ding, Shunmin'
'Chen, Chao'
_publ_section_title
;
 Two Novel Nitrogen-rich Metal-organic Nanotubes: Syntheses, Structures
 and Selective Adsorption toward Rare Earth
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02606J
_journal_year                    2023
_chemical_formula_moiety         'C29 H26 N6 O5 Zn'
_chemical_formula_sum            'C29 H26 N6 O5 Zn'
_chemical_formula_weight         603.93
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-29 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   26.7528(12)
_cell_length_b                   26.7528(12)
_cell_length_c                   13.4196(12)
_cell_measurement_reflns_used    5129
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.49
_cell_measurement_theta_min      2.32
_cell_volume                     8317.8(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            43031
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         0.879
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0492 before and 0.0401 after correction.
The Ratio of minimum to maximum transmission is 0.9181.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    0.723
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         9782
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0567
_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)+(0.1096P)²+4.0346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.2004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6299
_reflns_number_total             9782
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02606j2.cif
_cod_data_source_block           NCD-167
_cod_original_cell_volume        8317.8(11)
_cod_database_code               7714413
_shelx_shelxl_version_number     2014/7
_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 C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18-C19
 1.5 with sigma of 0.02
 C18-C19A
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C19A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C19A) = Uanis(C19)
4. Others
 Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C18(H18A,H18B), C18(H18C,H18D)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C10(H10), C9(H9), C7(H7), C12(H12), C21(H21), C4(H4),
 C3(H3), C13(H13), C6(H6), C26(H26), C25(H25)
5.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C24(H24A,H24B,H24C), C19(H19A,H19B,H19C), C19A(H19D,H19E,
 H19F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.13091(2) 0.52964(2) 0.90483(3) 0.02730(17) Uani 1 1 d . . . . .
O2 O 0.14602(12) 0.57700(12) 0.02370(18) 0.0305(7) Uani 1 1 d . . . . .
O5 O 0.15004(12) 0.55738(13) 0.76946(19) 0.0350(7) Uani 1 1 d . . . . .
O4 O 0.12469(12) 0.62226(14) 0.80247(19) 0.0399(8) Uani 1 1 d . . . . .
O3 O 0.26843(13) 0.72761(13) 0.40542(18) 0.0422(8) Uani 1 1 d . . . . .
O1 O 0.23501(12) 0.62956(14) -0.0339(2) 0.0452(8) Uani 1 1 d . . . . .
N1 N 0.05028(14) 0.46972(14) 0.9392(2) 0.0276(8) Uani 1 1 d . . . . .
N2 N -0.03433(13) 0.38987(14) 0.9472(2) 0.0286(8) Uani 1 1 d . . . . .
N6 N -0.31093(15) 0.17610(15) 1.0846(2) 0.0368(9) Uani 1 1 d . . . . .
N3 N -0.08477(15) 0.31342(16) 0.8366(3) 0.0403(9) Uani 1 1 d . . . . .
N5 N -0.22301(15) 0.23108(16) 1.0267(2) 0.0421(10) Uani 1 1 d . . . . .
N4 N -0.17779(16) 0.23450(16) 0.8767(3) 0.0455(10) Uani 1 1 d . . . . .
C14 C 0.14812(17) 0.60310(19) 0.7498(3) 0.0293(10) Uani 1 1 d . . . . .
C15 C 0.02903(16) 0.46314(18) 1.0356(3) 0.0271(9) Uani 1 1 d . . . . .
H15 H 0.0480 0.4892 1.0890 0.033 Uiso 1 1 calc R . . . .
C5 C 0.24902(17) 0.69918(18) 0.3149(3) 0.0315(10) Uani 1 1 d . . . . .
C1 C 0.19903(17) 0.61703(17) 0.0320(3) 0.0246(9) Uani 1 1 d . . . . .
C16 C -0.02233(17) 0.41452(18) 1.0420(3) 0.0291(9) Uani 1 1 d . . . . .
H16 H -0.0459 0.3998 1.0997 0.035 Uiso 1 1 calc R . . . .
C11 C 0.17983(17) 0.63559(19) 0.6580(3) 0.0305(10) Uani 1 1 d . . . . .
C2 C 0.21563(17) 0.64713(17) 0.1300(3) 0.0244(9) Uani 1 1 d . . . . .
C20 C -0.08405(17) 0.33592(18) 0.9245(3) 0.0294(9) Uani 1 1 d . . . . .
C10 C 0.18244(18) 0.68725(19) 0.6332(3) 0.0355(10) Uani 1 1 d . . . . .
H10 H 0.1639 0.7019 0.6748 0.043 Uiso 1 1 calc R . . . .
C9 C 0.21137(19) 0.71767(19) 0.5493(3) 0.0380(11) Uani 1 1 d . . . . .
H9 H 0.2127 0.7528 0.5324 0.046 Uiso 1 1 calc R . . . .
C7 C 0.17628(17) 0.62988(18) 0.2078(3) 0.0298(9) Uani 1 1 d . . . . .
H7 H 0.1378 0.5995 0.1976 0.036 Uiso 1 1 calc R . . . .
C12 C 0.20858(18) 0.61509(19) 0.5978(3) 0.0348(10) Uani 1 1 d . . . . .
H12 H 0.2080 0.5804 0.6149 0.042 Uiso 1 1 calc R . . . .
C21 C -0.12930(17) 0.31153(18) 0.9915(3) 0.0313(10) Uani 1 1 d . . . . .
H21 H -0.1291 0.3295 1.0528 0.038 Uiso 1 1 calc R . . . .
C27 C -0.27839(17) 0.18905(17) 1.0041(3) 0.0297(9) Uani 1 1 d . . . . .
C4 C 0.28888(18) 0.71730(17) 0.2393(3) 0.0294(9) Uani 1 1 d . . . . .
H4 H 0.3275 0.7471 0.2506 0.035 Uiso 1 1 calc R . . . .
C3 C 0.27224(17) 0.69188(17) 0.1470(3) 0.0284(9) Uani 1 1 d . . . . .
H3 H 0.2995 0.7048 0.0941 0.034 Uiso 1 1 calc R . . . .
C8 C 0.23864(18) 0.69573(19) 0.4899(3) 0.0363(11) Uani 1 1 d . . . . .
C17 C 0.01143(18) 0.42515(18) 0.8862(3) 0.0327(10) Uani 1 1 d . . . . .
C22 C -0.17453(18) 0.25940(18) 0.9623(3) 0.0354(10) Uani 1 1 d . . . . .
C13 C 0.23772(19) 0.6454(2) 0.5136(3) 0.0401(11) Uani 1 1 d . . . . .
H13 H 0.2570 0.6314 0.4724 0.048 Uiso 1 1 calc R . . . .
C28 C -0.29997(19) 0.1599(2) 0.9071(3) 0.0395(11) Uani 1 1 d . . . . .
H28A H -0.2802 0.1880 0.8527 0.047 Uiso 1 1 calc R . . . .
H28B H -0.3418 0.1461 0.9020 0.047 Uiso 1 1 calc R . . . .
C6 C 0.19261(19) 0.65655(19) 0.3004(3) 0.0378(11) Uani 1 1 d . . . . .
H6 H 0.1653 0.6455 0.3529 0.045 Uiso 1 1 calc R . . . .
C18 C 0.0190(2) 0.4180(2) 0.7780(4) 0.0619(17) Uani 1 1 d D . . . .
H18A H 0.0437 0.4566 0.7483 0.074 Uiso 0.689(8) 1 calc R . P A 1
H18B H -0.0192 0.4008 0.7451 0.074 Uiso 0.689(8) 1 calc R . P A 1
H18C H 0.0607 0.4381 0.7626 0.074 Uiso 0.311(8) 1 calc R . P A 2
H18D H 0.0031 0.3764 0.7638 0.074 Uiso 0.311(8) 1 calc R . P A 2
C23 C -0.1325(2) 0.2634(2) 0.8168(4) 0.0506(13) Uani 1 1 d . . . . .
C26 C -0.2760(2) 0.2105(3) 1.1616(3) 0.077(2) Uani 1 1 d . . . . .
H26 H -0.2880 0.2088 1.2288 0.093 Uiso 1 1 calc R . . . .
C25 C -0.2236(2) 0.2461(3) 1.1273(3) 0.079(2) Uani 1 1 d . . . . .
H25 H -0.1925 0.2760 1.1634 0.095 Uiso 1 1 calc R . . . .
C29 C -0.2897(2) 0.1084(2) 0.8943(5) 0.0634(16) Uani 1 1 d . . . . .
H29A H -0.3055 0.0896 0.8302 0.095 Uiso 1 1 calc GR . . . .
H29B H -0.3090 0.0807 0.9484 0.095 Uiso 1 1 calc GR . . . .
H29C H -0.2482 0.1223 0.8963 0.095 Uiso 1 1 calc GR . . . .
C24 C -0.1357(3) 0.2369(3) 0.7122(4) 0.088(2) Uani 1 1 d . . . . .
H24A H -0.1334 0.2639 0.6606 0.133 Uiso 1 1 calc GR . . . .
H24B H -0.1722 0.2005 0.7058 0.133 Uiso 1 1 calc GR . . . .
H24C H -0.1034 0.2296 0.7044 0.133 Uiso 1 1 calc GR . . . .
C19 C 0.0452(4) 0.3809(5) 0.7558(7) 0.099(3) Uani 0.689(8) 1 d D U P A 1
H19A H 0.0867 0.4027 0.7698 0.149 Uiso 0.689(8) 1 calc GR . P A 1
H19B H 0.0391 0.3695 0.6855 0.149 Uiso 0.689(8) 1 calc GR . P A 1
H19C H 0.0270 0.3463 0.7977 0.149 Uiso 0.689(8) 1 calc GR . P A 1
C19A C -0.0086(8) 0.4399(10) 0.7128(14) 0.099(3) Uani 0.311(8) 1 d D U P A 2
H19D H -0.0502 0.4196 0.7259 0.149 Uiso 0.311(8) 1 calc GR . P A 2
H19E H -0.0017 0.4338 0.6433 0.149 Uiso 0.311(8) 1 calc GR . P A 2
H19F H 0.0075 0.4813 0.7249 0.149 Uiso 0.311(8) 1 calc GR . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O2 Zn1 N1 97.05(12) 1_556 . ?
O2 Zn1 N6 108.56(12) 1_556 5_557 ?
O5 Zn1 O2 126.20(12) . 1_556 ?
O5 Zn1 N1 119.90(12) . . ?
O5 Zn1 N6 99.37(13) . 5_557 ?
N1 Zn1 N6 103.88(14) . 5_557 ?
C1 O2 Zn1 113.3(2) . 1_554 ?
C14 O5 Zn1 115.6(3) . . ?
C5 O3 C8 115.5(3) . . ?
C15 N1 Zn1 121.8(3) . . ?
C17 N1 Zn1 130.0(3) . . ?
C17 N1 C15 107.3(3) . . ?
C16 N2 C20 123.5(3) . . ?
C17 N2 C16 107.6(3) . . ?
C17 N2 C20 128.8(3) . . ?
C27 N6 Zn1 128.7(3) . 6_557 ?
C27 N6 C26 107.4(4) . . ?
C26 N6 Zn1 122.3(3) . 6_557 ?
C20 N3 C23 115.1(4) . . ?
C27 N5 C22 128.8(3) . . ?
C27 N5 C25 106.4(4) . . ?
C25 N5 C22 124.6(4) . . ?
C22 N4 C23 115.1(4) . . ?
O5 C14 C11 116.2(4) . . ?
O4 C14 O5 124.1(4) . . ?
O4 C14 C11 119.6(4) . . ?
N1 C15 H15 125.1 . . ?
C16 C15 N1 109.8(3) . . ?
C16 C15 H15 125.1 . . ?
C4 C5 O3 116.2(3) . . ?
C4 C5 C6 121.6(4) . . ?
C6 C5 O3 122.2(3) . . ?
O2 C1 C2 115.7(3) . . ?
O1 C1 O2 123.7(3) . . ?
O1 C1 C2 120.6(4) . . ?
N2 C16 H16 126.8 . . ?
C15 C16 N2 106.4(3) . . ?
C15 C16 H16 126.8 . . ?
C10 C11 C14 120.3(4) . . ?
C10 C11 C12 119.1(4) . . ?
C12 C11 C14 120.5(4) . . ?
C7 C2 C1 120.9(4) . . ?
C7 C2 C3 118.5(3) . . ?
C3 C2 C1 120.6(3) . . ?
N3 C20 N2 116.5(3) . . ?
N3 C20 C21 123.8(4) . . ?
C21 C20 N2 119.6(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 C11 121.2(4) . . ?
C9 C10 H10 119.4 . . ?
C10 C9 H9 120.8 . . ?
C10 C9 C8 118.5(4) . . ?
C8 C9 H9 120.8 . . ?
C2 C7 H7 119.7 . . ?
C2 C7 C6 120.7(4) . . ?
C6 C7 H7 119.7 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C20 C21 H21 122.8 . . ?
C22 C21 C20 114.5(4) . . ?
C22 C21 H21 122.8 . . ?
N6 C27 N5 109.5(3) . . ?
N6 C27 C28 123.3(4) . . ?
N5 C27 C28 127.1(4) . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C9 C8 O3 117.7(4) . . ?
C13 C8 O3 120.7(4) . . ?
C13 C8 C9 121.6(4) . . ?
N1 C17 N2 108.9(3) . . ?
N1 C17 C18 122.7(4) . . ?
N2 C17 C18 128.3(4) . . ?
N4 C22 N5 116.8(4) . . ?
N4 C22 C21 124.7(4) . . ?
C21 C22 N5 118.4(4) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 C12 119.5(4) . . ?
C8 C13 H13 120.2 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C27 C28 C29 111.8(4) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C5 C6 C7 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C17 C18 H18C 108.7 . . ?
C17 C18 H18D 108.7 . . ?
C17 C18 C19 114.5(6) . . ?
H18A C18 H18B 107.6 . . ?
H18C C18 H18D 107.6 . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C19A C18 C17 114.1(9) . . ?
C19A C18 H18C 108.7 . . ?
C19A C18 H18D 108.7 . . ?
N3 C23 C24 116.4(4) . . ?
N4 C23 N3 126.7(4) . . ?
N4 C23 C24 116.9(4) . . ?
N6 C26 H26 125.1 . . ?
C25 C26 N6 109.7(4) . . ?
C25 C26 H26 125.1 . . ?
N5 C25 H25 126.6 . . ?
C26 C25 N5 106.7(4) . . ?
C26 C25 H25 126.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19A H19D 109.5 . . ?
C18 C19A H19E 109.5 . . ?
C18 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 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 O2 1.950(3) 1_556 ?
Zn1 O5 1.932(3) . ?
Zn1 N1 1.994(3) . ?
Zn1 N6 2.039(4) 5_557 ?
O2 Zn1 1.950(3) 1_554 ?
O2 C1 1.285(5) . ?
O5 C14 1.277(5) . ?
O4 C14 1.215(5) . ?
O3 C5 1.389(4) . ?
O3 C8 1.403(5) . ?
O1 C1 1.224(4) . ?
N1 C15 1.389(5) . ?
N1 C17 1.330(5) . ?
N2 C16 1.395(5) . ?
N2 C20 1.423(5) . ?
N2 C17 1.380(5) . ?
N6 Zn1 2.039(4) 6_557 ?
N6 C27 1.321(5) . ?
N6 C26 1.388(6) . ?
N3 C20 1.320(5) . ?
N3 C23 1.335(6) . ?
N5 C27 1.373(5) . ?
N5 C22 1.421(5) . ?
N5 C25 1.412(6) . ?
N4 C22 1.309(5) . ?
N4 C23 1.333(6) . ?
C14 C11 1.502(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.342(5) . ?
C5 C4 1.373(5) . ?
C5 C6 1.377(6) . ?
C1 C2 1.489(5) . ?
C16 H16 0.9500 . ?
C11 C10 1.389(6) . ?
C11 C12 1.402(6) . ?
C2 C7 1.387(5) . ?
C2 C3 1.402(5) . ?
C20 C21 1.382(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.378(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.393(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.391(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(6) . ?
C27 C28 1.477(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.375(5) . ?
C3 H3 0.9500 . ?
C8 C13 1.373(6) . ?
C17 C18 1.492(6) . ?
C13 H13 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.543(7) . ?
C6 H6 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.506(10) . ?
C18 C19A 1.444(16) . ?
C23 C24 1.555(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.322(7) . ?
C25 H25 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
