data_global
_audit_creation_date                               2017-03-07
_audit_creation_method                            'by CrystalStructure 4.2.2'
_audit_update_record                               ?

#==============================================================================
# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic                      ?
_journal_date_from_coeditor                        ?
_journal_date_accepted                             ?
_journal_coeditor_code                             ?

#==============================================================================
# SUBMISSION DETAILS

_publ_contact_author_name                         'ENTER NAME'
_publ_contact_author_email                        'ENTER EMAIL ADDRESS'
_publ_contact_author_fax                          'ENTER FAX NUMBER'
_publ_contact_author_phone                        'ENTER PHONE NUMBER'
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal                           'ENTER JOURNAL NAME HERE'
_publ_requested_category
                                               'CHOOSE FI FM FO CI CM CO or AD'
_publ_requested_coeditor_name                      ?

#==============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS
;
_publ_section_synopsis
;
    ENTER SYNOPSIS
;

#==============================================================================
# TEXT

_publ_section_abstract
;
    ENTER ABSTRACT
;
_publ_section_comment
;
    ENTER TEXT
;
_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2016). CrystalStructure. Version 4.2.2. 
    Rigaku Corporation, Tokyo, Japan.

    Sheldrick, G. M. (2014). Acta Cryst. (2014). A70, C1437.
    SHELXT Version 2014/5

    Sheldrick, G.M. (2008) SHELXL Version 2014/7, Acta Cryst. A64, 112-122.

    Rigaku Oxford Diffraction (2015), CrysAlisPro. version 1.171.39.9b.
    Rigaku Corporation, Tokyo, Japan

;
_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;

#==============================================================================
data_xcalibur

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum                             'C30 H28 N2 O5 Zn'
_chemical_formula_moiety                          'C30 H28 N2 O5 Zn'
_chemical_formula_weight                           561.94
_chemical_melting_point                            ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system                        triclinic
_space_group_name_H-M_alt                         'P -1'
_space_group_name_Hall                            '-P 1'
_space_group_IT_number                             2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1   '+X,+Y,+Z'
2   '-X,-Y,-Z'
#------------------------------------------------------------------------------
_cell_length_a                                     8.8203(4)
_cell_length_b                                     11.0081(6)
_cell_length_c                                     14.1769(6)
_cell_angle_alpha                                  78.272(4)
_cell_angle_beta                                   79.655(4)
_cell_angle_gamma                                  80.661(4)
_cell_volume                                       1314.51(11)
_cell_formula_units_Z                              2
_cell_measurement_reflns_used                      7878
_cell_measurement_theta_min                        2.62
_cell_measurement_theta_max                        28.59
_cell_measurement_temperature                      93
#------------------------------------------------------------------------------
_exptl_crystal_description                         nONE
_exptl_crystal_colour                              nONE
_exptl_crystal_size_max                            ?
_exptl_crystal_size_mid                            ?
_exptl_crystal_size_min                            ?
_exptl_crystal_density_diffrn                      1.420
_exptl_crystal_density_meas                        ?
_exptl_crystal_density_method                     'not measured'
_exptl_crystal_F_000                               584.00
_exptl_absorpt_coefficient_mu                      0.978
_exptl_absorpt_correction_type                     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min                    0.744
_exptl_absorpt_correction_T_max                    1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature                        93
_diffrn_radiation_type                            'Mo K\a'
_diffrn_radiation_wavelength                       0.71075
_diffrn_measurement_device_type                   'Rigaku XtaLAB P200'
_diffrn_measurement_method                         ω
_diffrn_detector_area_resol_mean                   5.811
_diffrn_reflns_number                              24641
_diffrn_reflns_av_R_equivalents                    0.0433
_diffrn_reflns_theta_max                           30.393
_diffrn_reflns_theta_min                           2.196
_diffrn_reflns_theta_full                          25.242
_diffrn_measured_fraction_theta_max                0.874
_diffrn_measured_fraction_theta_full               1.000
_diffrn_reflns_Laue_measured_fraction_max          0.874
_diffrn_reflns_Laue_measured_fraction_full         1.000
_diffrn_reflns_point_group_measured_fraction_max   0.874
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_limit_h_min                        -12
_diffrn_reflns_limit_h_max                         11
_diffrn_reflns_limit_k_min                        -14
_diffrn_reflns_limit_k_max                         15
_diffrn_reflns_limit_l_min                        -19
_diffrn_reflns_limit_l_max                         18
_diffrn_standards_number                           0
_diffrn_standards_interval_count                   .
_diffrn_standards_decay_%                          ?
_reflns_number_total                               6946
_reflns_number_gt                                  5791
_reflns_threshold_expression                       F²>2.0σ(F²)
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .

#==============================================================================
# REFINEMENT DATA

_refine_special_details
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef                   Fsqd
_refine_ls_R_factor_all                            0.0721
_refine_ls_R_factor_gt                             0.0570
_refine_ls_wR_factor_ref                           0.1334
_refine_ls_wR_factor_gt                            0.1272
_refine_ls_number_restraints                       951
_refine_ls_hydrogen_treatment                      refxyz
_refine_ls_number_reflns                           6946
_refine_ls_number_parameters                       474
_refine_ls_goodness_of_fit_ref                     1.043
_refine_ls_weighting_scheme                        calc
_refine_ls_weighting_details
           'w = 1/[σ²(Fo²)+(0.0462P)²+2.9848P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens                     geom
_atom_sites_solution_primary                       direct
_atom_sites_solution_secondary                     difmap
_refine_ls_shift/su_max                            0.001
_refine_diff_density_max                           1.32
_refine_diff_density_min                          -1.13
_refine_ls_extinction_method                       none
_refine_ls_extinction_coef                         ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'H' 'H'  0.0000 0.0000 
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
  'N' 'N'  0.0061 0.0033 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'O' 'O'  0.0106 0.0060 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'Zn' 'Zn'  0.2839 1.4301 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.11684(3) 0.90289(3) 0.54444(2) 0.01806(10) Uani 1 1 d . U . . .
O1 O -0.0083(2) 0.7744(2) 0.52132(18) 0.0315(5) Uani 1 1 d . U . . .
O2 O -0.1805(3) 0.9255(2) 0.45628(17) 0.0324(5) Uani 1 1 d . U . . .
O3 O 0.0590(2) 1.0659(2) 0.34274(15) 0.0304(5) Uani 1 1 d . U . . .
O4 O 0.2316(3) 0.9138(2) 0.40621(15) 0.0322(5) Uani 1 1 d . U . . .
C1 C 0.1816(3) 0.9916(3) 0.3365(2) 0.0223(5) Uani 1 1 d . U . . .
C2 C 0.2781(3) 0.9958(3) 0.2371(2) 0.0224(5) Uani 1 1 d . U . . .
C3 C 0.4110(3) 0.9113(3) 0.2224(2) 0.0281(6) Uani 1 1 d . U . . .
H3 H 0.4434 0.8516 0.2759 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4971(4) 0.9133(3) 0.1304(2) 0.0300(7) Uani 1 1 d . U . . .
H4 H 0.5877 0.8544 0.1218 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4536(3) 1.0002(3) 0.04960(19) 0.0244(6) Uani 1 1 d . U . . .
C6 C 0.3207(4) 1.0855(3) 0.0654(2) 0.0326(7) Uani 1 1 d . U . . .
H6 H 0.2887 1.1459 0.0122 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2341(4) 1.0836(3) 0.1578(2) 0.0307(7) Uani 1 1 d . U . . .
H7 H 0.1441 1.1429 0.1670 0.037 Uiso 1 1 calc R U . . .
C8 C -0.1335(3) 0.8137(3) 0.4880(2) 0.0237(6) Uani 1 1 d . U . . .
C9 C -0.2381(3) 0.7189(3) 0.4873(2) 0.0268(6) Uani 1 1 d . U . . .
C10 C -0.2006(5) 0.5957(4) 0.5242(5) 0.0742(15) Uani 1 1 d . U . . .
H10 H -0.1045 0.5684 0.5481 0.089 Uiso 1 1 calc R U . . .
C11 C -0.3009(6) 0.5091(4) 0.5275(5) 0.0857(16) Uani 1 1 d . U . . .
H11 H -0.2707 0.4233 0.5520 0.103 Uiso 1 1 calc R U . . .
C12 C -0.4445(4) 0.5456(3) 0.4956(3) 0.0403(8) Uani 1 1 d . U . . .
C13 C -0.4769(3) 0.6684(3) 0.4542(2) 0.0271(6) Uani 1 1 d . U . . .
H13 H -0.5709 0.6955 0.4277 0.032 Uiso 1 1 calc R U . . .
C14 C -0.3762(4) 0.7543(3) 0.4499(2) 0.0295(6) Uani 1 1 d . U . . .
H14 H -0.4025 0.8390 0.4207 0.035 Uiso 1 1 calc R U . . .
N1 N 0.2704(13) 0.7951(8) 0.6271(8) 0.0236(14) Uani 0.651(4) 1 d D U P A 1
C15 C 0.3947(10) 0.8399(9) 0.6431(5) 0.0303(17) Uani 0.636(15) 1 d D U . A 1
H15 H 0.4130 0.9220 0.6112 0.036 Uiso 0.29(8) 1 calc R U . A 1
C16 C 0.4965(9) 0.7726(6) 0.7033(5) 0.0396(15) Uani 0.651(4) 1 d D U P A 1
H16 H 0.5791 0.8103 0.7152 0.047 Uiso 0.651(4) 1 calc R U P A 1
C17 C 0.4792(7) 0.6510(5) 0.7463(4) 0.0397(11) Uani 0.651(4) 1 d D U P A 1
C18 C 0.3571(7) 0.6016(6) 0.7251(5) 0.0442(13) Uani 0.651(4) 1 d D U P A 1
H18 H 0.3414 0.5176 0.7524 0.053 Uiso 0.651(4) 1 calc R U P A 1
C19 C 0.2583(8) 0.6744(7) 0.6644(5) 0.0363(15) Uani 0.651(4) 1 d D U P A 1
H19 H 0.1784 0.6374 0.6484 0.044 Uiso 0.651(4) 1 calc R U P A 1
C20 C 0.5819(7) 0.5858(6) 0.8180(5) 0.0481(13) Uani 0.651(4) 1 d D U P A 1
H20 H 0.6670 0.6254 0.8237 0.058 Uiso 0.651(4) 1 calc R U P A 1
C21 C 0.5635(8) 0.4781(7) 0.8738(5) 0.0585(15) Uani 0.651(4) 1 d D U P A 1
H21 H 0.4793 0.4395 0.8653 0.070 Uiso 0.651(4) 1 calc R U P A 1
C22 C 0.6541(10) 0.4110(7) 0.9458(6) 0.0616(17) Uani 0.651(4) 1 d D U P A 1
C23 C 0.7831(10) 0.4590(9) 0.9563(7) 0.068(2) Uani 0.651(4) 1 d D U P A 1
H23 H 0.7901 0.5462 0.9422 0.081 Uiso 0.651(4) 1 calc R U P A 1
C24 C 0.9009(9) 0.3721(7) 0.9886(6) 0.0640(16) Uani 0.651(4) 1 d D U P A 1
H24 H 0.9979 0.3979 0.9905 0.077 Uiso 0.651(4) 1 calc R U P A 1
C25 C 0.8809(8) 0.2489(6) 1.0180(6) 0.0571(15) Uani 0.651(4) 1 d D U P A 1
H25 H 0.9673 0.1906 1.0361 0.069 Uiso 0.651(4) 1 calc R U P A 1
C26 C 0.7466(9) 0.2067(9) 1.0226(7) 0.0612(19) Uani 0.651(4) 1 d D U P A 1
H26 H 0.7267 0.1252 1.0553 0.073 Uiso 0.651(4) 1 calc R U P A 1
C27 C 0.6417(10) 0.2886(6) 0.9772(6) 0.0609(16) Uani 0.651(4) 1 d D U P A 1
H27 H 0.5524 0.2584 0.9665 0.073 Uiso 0.651(4) 1 calc R U P A 1
N2 N 0.262(3) 0.8024(16) 0.6337(15) 0.027(2) Uani 0.349(4) 1 d D U P A 2
C28 C 0.2247(14) 0.6938(12) 0.6909(8) 0.028(2) Uani 0.349(4) 1 d D U P A 2
H28 H 0.1408 0.6577 0.6789 0.034 Uiso 0.349(4) 1 calc R U P A 2
C29 C 0.3047(12) 0.6341(10) 0.7661(8) 0.0367(18) Uani 0.349(4) 1 d D U P A 2
H29 H 0.2777 0.5565 0.8033 0.044 Uiso 0.349(4) 1 calc R U P A 2
C30 C 0.4246(12) 0.6862(8) 0.7883(7) 0.0376(17) Uani 0.349(4) 1 d D U P A 2
C31 C 0.4651(17) 0.7950(10) 0.7283(9) 0.035(2) Uani 0.349(4) 1 d D U P A 2
H31 H 0.5551 0.8279 0.7347 0.042 Uiso 0.349(4) 1 calc R U P A 2
C32 C 0.374(2) 0.8556(18) 0.6593(12) 0.034(2) Uani 0.349(4) 1 d D U P A 2
H32 H 0.3900 0.9384 0.6280 0.041 Uiso 0.349(4) 1 calc R U P A 2
C33 C 0.5020(13) 0.6442(7) 0.8793(7) 0.0435(19) Uani 0.349(4) 1 d D U P A 2
H33 H 0.6141 0.6567 0.8669 0.052 Uiso 0.349(4) 1 calc R U P A 2
C34 C 0.4740(10) 0.5089(7) 0.9368(5) 0.051(2) Uani 0.349(4) 1 d D U P A 2
H34 H 0.4211 0.4598 0.9033 0.061 Uiso 0.349(4) 1 calc R U P A 2
C35 C 0.6301(11) 0.4392(9) 0.9727(10) 0.053(2) Uani 0.349(4) 1 d D U P A 2
C36 C 0.5902(15) 0.3051(10) 1.0264(9) 0.049(2) Uani 0.349(4) 1 d D U P A 2
H36 H 0.5223 0.2701 0.9921 0.059 Uiso 0.349(4) 1 calc R U P A 2
C37 C 0.7277(18) 0.2147(17) 1.0519(13) 0.060(3) Uani 0.349(4) 1 d D U P A 2
H37 H 0.7343 0.1294 1.0463 0.072 Uiso 0.349(4) 1 calc R U P A 2
C38 C 0.8462(16) 0.2564(12) 1.0841(11) 0.064(2) Uani 0.349(4) 1 d D U P A 2
H38 H 0.9140 0.2022 1.1240 0.077 Uiso 0.349(4) 1 calc R U P A 2
C39 C 0.8588(17) 0.3834(12) 1.0537(12) 0.068(2) Uani 0.349(4) 1 d D U P A 2
H39 H 0.9341 0.4167 1.0777 0.081 Uiso 0.349(4) 1 calc R U P A 2
C40 C 0.767(2) 0.4661(18) 0.9895(12) 0.061(3) Uani 0.349(4) 1 d D U P A 2
H40 H 0.8021 0.5431 0.9569 0.073 Uiso 0.349(4) 1 calc R U P A 2
O5 O 0.7640(4) 0.6797(3) 0.1666(3) 0.0787(12) Uani 1 1 d . U . . .
N3 N 0.9569(4) 0.7386(3) 0.2282(3) 0.0433(7) Uani 1 1 d . U . . .
C41 C 0.8763(5) 0.6568(4) 0.2097(4) 0.0589(12) Uani 1 1 d . U . . .
H41 H 0.9095 0.5710 0.2325 0.071 Uiso 1 1 calc R U . . .
C42 C 1.0964(5) 0.6995(4) 0.2719(3) 0.0485(10) Uani 1 1 d . U . . .
H42A H 1.1850 0.7303 0.2262 0.073 Uiso 1 1 calc R U . . .
H42B H 1.1142 0.6079 0.2874 0.073 Uiso 1 1 calc R U . . .
H42C H 1.0848 0.7337 0.3319 0.073 Uiso 1 1 calc R U . . .
C43 C 0.9103(6) 0.8719(4) 0.2008(4) 0.0581(12) Uani 1 1 d . U . . .
H43A H 0.9145 0.9137 0.2549 0.087 Uiso 1 1 calc R U . . .
H43B H 0.8040 0.8864 0.1856 0.087 Uiso 1 1 calc R U . . .
H43C H 0.9810 0.9056 0.1433 0.087 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection
                                    'CrysAlisPro 1.171.39.9b (Rigaku OD, 2015)'
_computing_cell_refinement
                                    'CrysAlisPro 1.171.39.9b (Rigaku OD, 2015)'
_computing_data_reduction
                                    'CrysAlisPro 1.171.39.9b (Rigaku OD, 2015)'
_computing_structure_solution
                                      'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement
                                      'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material
                                        'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics                     'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 2.01(2) . ?
Zn1 N1 2.025(11) . ?
Zn1 O4 2.027(2) . ?
Zn1 O1 2.038(2) . ?
Zn1 O2 2.054(2) 2_576 ?
Zn1 O3 2.059(2) 2_576 ?
Zn1 Zn1 2.9689(7) 2_576 ?
O1 C8 1.256(4) . ?
O2 C8 1.252(4) . ?
O2 Zn1 2.054(2) 2_576 ?
O3 C1 1.247(4) . ?
O3 Zn1 2.059(2) 2_576 ?
O4 C1 1.262(4) . ?
C1 C2 1.506(4) . ?
C2 C3 1.386(4) . ?
C2 C7 1.394(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(4) . ?
C5 C5 1.495(5) 2_675 ?
C6 C7 1.391(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.503(4) . ?
C9 C10 1.360(5) . ?
C9 C14 1.382(4) . ?
C10 C11 1.391(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.366(5) . ?
C12 C12 1.485(6) 2_466 ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
N1 C19 1.341(7) . ?
N1 C15 1.344(6) . ?
C15 C16 1.372(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(6) . ?
C17 C20 1.480(7) . ?
C18 C19 1.380(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.301(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.422(8) . ?
C21 H21 0.9500 . ?
C22 C27 1.346(7) . ?
C22 C23 1.372(8) . ?
C23 C24 1.369(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.327(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.338(8) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
N2 C28 1.354(9) . ?
N2 C32 1.361(9) . ?
C28 C29 1.379(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(9) . ?
C30 C33 1.522(10) . ?
C31 C32 1.375(9) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.5798(10) . ?
C33 C36 1.589(19) 2_667 ?
C33 H33 1.0000 . ?
C34 C35 1.5794(10) . ?
C34 C35 1.588(17) 2_667 ?
C34 H34 1.0000 . ?
C35 C40 1.36(2) . ?
C35 C36 1.5798(10) . ?
C35 C34 1.588(17) 2_667 ?
C36 C37 1.487(15) . ?
C36 C33 1.589(19) 2_667 ?
C36 H36 1.0000 . ?
C37 C38 1.386(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.416(9) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
O5 C41 1.222(5) . ?
N3 C41 1.325(5) . ?
N3 C42 1.442(5) . ?
N3 C43 1.450(5) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
N2 Zn1 O4 107.5(6) . . ?
N1 Zn1 O4 104.1(3) . . ?
N2 Zn1 O1 103.8(5) . . ?
N1 Zn1 O1 102.2(3) . . ?
O4 Zn1 O1 90.19(10) . . ?
N2 Zn1 O2 96.7(5) . 2_576 ?
N1 Zn1 O2 98.5(3) . 2_576 ?
O4 Zn1 O2 87.47(10) . 2_576 ?
O1 Zn1 O2 159.10(9) . 2_576 ?
N2 Zn1 O3 93.5(6) . 2_576 ?
N1 Zn1 O3 96.9(3) . 2_576 ?
O4 Zn1 O3 159.00(9) . 2_576 ?
O1 Zn1 O3 86.07(9) . 2_576 ?
O2 Zn1 O3 88.71(10) 2_576 2_576 ?
N2 Zn1 Zn1 163.6(6) . 2_576 ?
N1 Zn1 Zn1 167.4(3) . 2_576 ?
O4 Zn1 Zn1 84.62(7) . 2_576 ?
O1 Zn1 Zn1 86.72(7) . 2_576 ?
O2 Zn1 Zn1 72.39(6) 2_576 2_576 ?
O3 Zn1 Zn1 74.55(6) 2_576 2_576 ?
C8 O1 Zn1 118.1(2) . . ?
C8 O2 Zn1 136.41(19) . 2_576 ?
C1 O3 Zn1 133.6(2) . 2_576 ?
C1 O4 Zn1 121.4(2) . . ?
O3 C1 O4 125.7(3) . . ?
O3 C1 C2 116.8(3) . . ?
O4 C1 C2 117.5(3) . . ?
C3 C2 C7 118.7(3) . . ?
C3 C2 C1 120.7(3) . . ?
C7 C2 C1 120.6(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 121.5(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 117.5(3) . . ?
C6 C5 C5 121.6(3) . 2_675 ?
C4 C5 C5 120.9(3) . 2_675 ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 120.7(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O2 C8 O1 125.8(3) . . ?
O2 C8 C9 116.6(3) . . ?
O1 C8 C9 117.6(3) . . ?
C10 C9 C14 117.8(3) . . ?
C10 C9 C8 121.1(3) . . ?
C14 C9 C8 121.1(3) . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 116.8(3) . . ?
C13 C12 C12 121.7(4) . 2_466 ?
C11 C12 C12 121.4(4) . 2_466 ?
C12 C13 C14 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C9 C14 C13 121.1(3) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C19 N1 C15 116.6(9) . . ?
C19 N1 Zn1 122.1(7) . . ?
C15 N1 Zn1 121.3(6) . . ?
N1 C15 C16 123.1(9) . . ?
N1 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C17 120.2(7) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 116.9(5) . . ?
C16 C17 C20 118.5(5) . . ?
C18 C17 C20 124.4(5) . . ?
C19 C18 C17 120.1(6) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N1 C19 C18 122.7(8) . . ?
N1 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C21 C20 C17 124.5(6) . . ?
C21 C20 H20 117.7 . . ?
C17 C20 H20 117.7 . . ?
C20 C21 C22 128.0(6) . . ?
C20 C21 H21 116.0 . . ?
C22 C21 H21 116.0 . . ?
C27 C22 C23 120.3(7) . . ?
C27 C22 C21 118.0(6) . . ?
C23 C22 C21 118.1(7) . . ?
C24 C23 C22 115.2(8) . . ?
C24 C23 H23 122.4 . . ?
C22 C23 H23 122.4 . . ?
C25 C24 C23 120.8(7) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 123.2(7) . . ?
C26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C25 C26 C27 114.3(8) . . ?
C25 C26 H26 122.9 . . ?
C27 C26 H26 122.9 . . ?
C26 C27 C22 124.4(7) . . ?
C26 C27 H27 117.8 . . ?
C22 C27 H27 117.8 . . ?
C28 N2 C32 116.6(17) . . ?
C28 N2 Zn1 120.0(13) . . ?
C32 N2 Zn1 120.8(11) . . ?
N2 C28 C29 121.9(13) . . ?
N2 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 120.8(9) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 117.1(9) . . ?
C31 C30 C33 116.3(8) . . ?
C29 C30 C33 126.2(6) . . ?
C32 C31 C30 119.5(12) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
N2 C32 C31 123.0(17) . . ?
N2 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C30 C33 C34 114.6(6) . . ?
C30 C33 C36 115.2(9) . 2_667 ?
C34 C33 C36 86.8(7) . 2_667 ?
C30 C33 H33 112.6 . . ?
C34 C33 H33 112.6 . . ?
C36 C33 H33 112.6 2_667 . ?
C35 C34 C33 109.1(7) . . ?
C35 C34 C35 106.6(8) . 2_667 ?
C33 C34 C35 93.1(7) . 2_667 ?
C35 C34 H34 115.3 . . ?
C33 C34 H34 115.3 . . ?
C35 C34 H34 115.3 2_667 . ?
C40 C35 C34 139.5(11) . . ?
C40 C35 C36 113.7(9) . . ?
C34 C35 C36 104.8(7) . . ?
C40 C35 C34 95.9(12) . 2_667 ?
C34 C35 C34 73.4(8) . 2_667 ?
C36 C35 C34 86.8(9) . 2_667 ?
C37 C36 C35 114.2(11) . . ?
C37 C36 C33 110.0(10) . 2_667 ?
C35 C36 C33 93.0(9) . 2_667 ?
C37 C36 H36 112.7 . . ?
C35 C36 H36 112.7 . . ?
C33 C36 H36 112.7 2_667 . ?
C38 C37 C36 119.2(14) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C37 C38 C39 115.3(14) . . ?
C37 C38 H38 122.4 . . ?
C39 C38 H38 122.4 . . ?
C38 C39 C40 124.4(15) . . ?
C38 C39 H39 117.8 . . ?
C40 C39 H39 117.8 . . ?
C35 C40 C39 122.3(16) . . ?
C35 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C41 N3 C42 121.8(4) . . ?
C41 N3 C43 120.5(3) . . ?
C42 N3 C43 117.6(3) . . ?
O5 C41 N3 127.1(4) . . ?
O5 C41 H41 116.4 . . ?
N3 C41 H41 116.4 . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.






loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.115  0.367  0.242        35         1 ' '
   2  0.437  0.633  0.243        10         0 ' '
   3  0.562  0.367  0.757        10         0 ' '
   4  0.885  0.633  0.758        35         1 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?

#==============================================================================
#     End of CIF
#==============================================================================
