data_global
_audit_creation_date                               2016-12-06
_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                             'C42 H46 N4 O7 Zn'
_chemical_formula_moiety                          'C42 H46 N4 O7 Zn'
_chemical_formula_weight                           784.23
_chemical_melting_point                            ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system                        monoclinic
_space_group_name_H-M_alt                         'P 1 21/n 1'
_space_group_name_Hall                            '-P 2yn'
_space_group_IT_number                             14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1   '+X,+Y,+Z'
2   '1/2-X,1/2+Y,1/2-Z'
3   '-X,-Y,-Z'
4   '-1/2+X,-1/2-Y,-1/2+Z'
#------------------------------------------------------------------------------
_cell_length_a                                     9.8343(3)
_cell_length_b                                     20.3840(6)
_cell_length_c                                     19.3857(6)
_cell_angle_alpha                                  90.0000
_cell_angle_beta                                   96.479(3)
_cell_angle_gamma                                  90.0000
_cell_volume                                       3861.3(2)
_cell_formula_units_Z                              4
_cell_measurement_reflns_used                      15871
_cell_measurement_theta_min                        2.33
_cell_measurement_theta_max                        30.07
_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                      1.349
_exptl_crystal_density_meas                        ?
_exptl_crystal_density_method                     'not measured'
_exptl_crystal_F_000                               1648.00
_exptl_absorpt_coefficient_mu                      0.692
_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                    0.741
_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                              42822
_diffrn_reflns_av_R_equivalents                    0.0352
_diffrn_reflns_theta_max                           30.250
_diffrn_reflns_theta_min                           2.311
_diffrn_reflns_theta_full                          25.242
_diffrn_measured_fraction_theta_max                0.880
_diffrn_measured_fraction_theta_full               0.998
_diffrn_reflns_Laue_measured_fraction_max          0.880
_diffrn_reflns_Laue_measured_fraction_full         0.998
_diffrn_reflns_point_group_measured_fraction_max   0.880
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_limit_h_min                        -13
_diffrn_reflns_limit_h_max                         13
_diffrn_reflns_limit_k_min                        -26
_diffrn_reflns_limit_k_max                         26
_diffrn_reflns_limit_l_min                        -27
_diffrn_reflns_limit_l_max                         27
_diffrn_standards_number                           0
_diffrn_standards_interval_count                   .
_diffrn_standards_decay_%                          ?
_reflns_number_total                               10110
_reflns_number_gt                                  8034
_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                            0.0554
_refine_ls_R_factor_gt                             0.0421
_refine_ls_wR_factor_ref                           0.1538
_refine_ls_wR_factor_gt                            0.1454
_refine_ls_number_restraints                       0
_refine_ls_hydrogen_treatment                      constr
_refine_ls_number_reflns                           10110
_refine_ls_number_parameters                       490
_refine_ls_goodness_of_fit_ref                     1.144
_refine_ls_weighting_scheme                        calc
_refine_ls_weighting_details
                   'w = 1/[σ²(Fo²)+(0.1000P)²] 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                            0.002
_refine_diff_density_max                           0.92
_refine_diff_density_min                          -0.51
_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
Zn54 Zn 0.13454(2) 0.49840(2) 0.54100(2) 0.01030(9) Uani 1 1 d . . . . .
O1 O 0.03505(14) 0.42688(7) 0.58753(7) 0.0269(3) Uani 1 1 d . . . . .
O2 O -0.53784(14) 0.06558(7) 0.90358(7) 0.0288(3) Uani 1 1 d . . . . .
O3 O -0.33236(13) 0.06947(7) 0.96620(7) 0.0250(3) Uani 1 1 d . . . . .
O4 O -0.17267(14) 0.43044(7) 0.52732(7) 0.0271(3) Uani 1 1 d . . . . .
O6 O 1.4559(2) 0.49350(7) 0.87891(10) 0.0395(4) Uani 1 1 d . . . . .
O10 O 0.47593(18) 0.24228(11) 0.50515(9) 0.0553(5) Uani 1 1 d . . . . .
O28 O 0.2822(3) 0.27259(14) 0.77615(11) 0.0892(9) Uani 1 1 d . . . . .
N11 N 0.3046(2) 0.24024(11) 0.88808(12) 0.0496(5) Uani 1 1 d . . . . .
N12 N 0.31719(17) 0.49583(6) 0.60035(9) 0.0163(3) Uani 1 1 d . . . . .
N17 N 0.32141(17) 0.24661(10) 0.58496(9) 0.0355(4) Uani 1 1 d . . . . .
N26 N 1.6075(2) 0.57570(10) 0.86250(10) 0.0444(5) Uani 1 1 d . . . . .
C7 C -0.41760(17) 0.08633(8) 0.91598(9) 0.0154(3) Uani 1 1 d . . . . .
C8 C -0.27776(17) 0.22202(8) 0.76806(9) 0.0162(3) Uani 1 1 d . . . . .
C9 C -0.08693(17) 0.40848(8) 0.57495(9) 0.0159(3) Uani 1 1 d . . . . .
C13 C -0.13406(17) 0.35672(8) 0.62170(8) 0.0157(3) Uani 1 1 d . . . . .
C14 C -0.37030(17) 0.13522(8) 0.86556(9) 0.0160(3) Uani 1 1 d . . . . .
C15 C -0.20212(18) 0.21234(9) 0.83331(9) 0.0212(4) Uani 1 1 d . . . . .
H15 H -0.1191 0.2358 0.8448 0.025 Uiso 1 1 calc R U . . .
C16 C 0.42950(18) 0.52047(10) 0.57606(10) 0.0232(4) Uani 1 1 d . . . . .
H16 H 0.4190 0.5419 0.5323 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5582(2) 0.51633(11) 0.61114(11) 0.0293(4) Uani 1 1 d . . . . .
H18 H 0.6345 0.5336 0.5912 0.035 Uiso 1 1 calc R U . . .
C19 C -0.40208(17) 0.18890(9) 0.75418(9) 0.0184(3) Uani 1 1 d . . . . .
H19 H -0.4557 0.1953 0.7108 0.022 Uiso 1 1 calc R U . . .
C20 C -0.31755(18) 0.29404(9) 0.66257(10) 0.0218(4) Uani 1 1 d . . . . .
H20 H -0.4116 0.2824 0.6585 0.026 Uiso 1 1 calc R U . . .
C21 C -0.24697(18) 0.16909(9) 0.88109(9) 0.0200(4) Uani 1 1 d . . . . .
H21 H -0.1937 0.1624 0.9245 0.024 Uiso 1 1 calc R U . . .
C22 C -0.44873(17) 0.14687(9) 0.80242(9) 0.0179(3) Uani 1 1 d . . . . .
H22 H -0.5349 0.1258 0.7924 0.022 Uiso 1 1 calc R U . . .
C23 C -0.27145(18) 0.33744(10) 0.61521(10) 0.0219(4) Uani 1 1 d . . . . .
H23 H -0.3334 0.3541 0.5782 0.026 Uiso 1 1 calc R U . . .
C24 C -0.04324(17) 0.32899(8) 0.67360(9) 0.0178(3) Uani 1 1 d . . . . .
H24 H 0.0508 0.3407 0.6774 0.021 Uiso 1 1 calc R U . . .
C25 C 0.33165(18) 0.46848(10) 0.66369(9) 0.0243(4) Uani 1 1 d . . . . .
H25 H 0.2529 0.4524 0.6824 0.029 Uiso 1 1 calc R U . . .
C27 C -0.08847(17) 0.28439(9) 0.72002(9) 0.0178(3) Uani 1 1 d . . . . .
H27 H -0.0247 0.2653 0.7547 0.021 Uiso 1 1 calc R U . . .
C29 C 0.5764(2) 0.48663(11) 0.67607(12) 0.0273(4) Uani 1 1 d . . . . .
C30 C 0.89109(19) 0.43831(10) 0.80361(10) 0.0279(4) Uani 1 1 d . . . . .
C31 C 0.9138(2) 0.38999(10) 0.85344(10) 0.0306(4) Uani 1 1 d . . . . .
H31 H 0.8393 0.3640 0.8647 0.037 Uiso 1 1 calc R U . . .
C32 C 1.1532(2) 0.41647(11) 0.87168(11) 0.0325(5) Uani 1 1 d . . . . .
H32 H 1.2419 0.4090 0.8952 0.039 Uiso 1 1 calc R U . . .
C33 C 1.1329(2) 0.46520(12) 0.82161(11) 0.0344(5) Uani 1 1 d . . . . .
H33 H 1.2077 0.4911 0.8105 0.041 Uiso 1 1 calc R U . . .
C34 C 0.7150(2) 0.48229(11) 0.71256(11) 0.0286(4) Uani 1 1 d . . . . .
H34 H 0.7847 0.5073 0.6948 0.034 Uiso 1 1 calc R U . . .
C35 C 0.3968(2) 0.21593(12) 0.54122(12) 0.0370(5) Uani 1 1 d . . . . .
C36 C 0.7502(2) 0.44606(10) 0.76848(10) 0.0303(4) Uani 1 1 d . . . . .
H36 H 0.6792 0.4231 0.7877 0.036 Uiso 1 1 calc R U . . .
C37 C 0.4585(2) 0.46302(11) 0.70269(10) 0.0321(5) Uani 1 1 d . . . . .
H37 H 0.4656 0.4433 0.7474 0.039 Uiso 1 1 calc R U . . .
C38 C 1.0021(2) 0.47599(12) 0.78775(11) 0.0332(5) Uani 1 1 d . . . . .
H38 H 0.9883 0.5094 0.7535 0.040 Uiso 1 1 calc R U . . .
C39 C 1.0433(2) 0.37870(11) 0.88731(11) 0.0330(5) Uani 1 1 d . . . . .
H39 H 1.0570 0.3451 0.9213 0.040 Uiso 1 1 calc R U . . .
C40 C 1.5650(2) 0.52180(11) 0.89381(11) 0.0326(5) Uani 1 1 d . . . . .
C41 C 0.3416(3) 0.27537(14) 0.83691(15) 0.0545(7) Uani 1 1 d . . . . .
C42 C 0.4643(3) 0.31704(15) 0.86229(19) 0.0661(9) Uani 1 1 d . . . . .
H42A H 0.4467 0.3640 0.8517 0.079 Uiso 1 1 calc R U . . .
H42B H 0.5465 0.3029 0.8411 0.079 Uiso 1 1 calc R U . . .
C43 C 0.3160(3) 0.31639(12) 0.59284(14) 0.0429(6) Uani 1 1 d . . . . .
H43A H 0.3881 0.3368 0.5691 0.051 Uiso 1 1 calc R U . . .
H43B H 0.3297 0.3276 0.6423 0.051 Uiso 1 1 calc R U . . .
H43C H 0.2265 0.3325 0.5725 0.051 Uiso 1 1 calc R U . . .
C44 C 0.2283(3) 0.20419(13) 0.61704(13) 0.0446(6) Uani 1 1 d . . . . .
H44A H 0.1331 0.2096 0.5951 0.053 Uiso 1 1 calc R U . . .
H44B H 0.2316 0.2132 0.6674 0.053 Uiso 1 1 calc R U . . .
C45 C 1.5281(3) 0.60800(13) 0.80511(15) 0.0602(8) Uani 1 1 d . . . . .
H45A H 1.4380 0.5872 0.7965 0.072 Uiso 1 1 calc R U . . .
H45B H 1.5757 0.6044 0.7635 0.072 Uiso 1 1 calc R U . . .
H45C H 1.5168 0.6544 0.8164 0.072 Uiso 1 1 calc R U . . .
C46 C 0.3632(3) 0.14341(14) 0.54282(16) 0.0561(7) Uani 1 1 d . . . . .
H46A H 0.4479 0.1168 0.5491 0.067 Uiso 1 1 calc R U . . .
H46B H 0.3081 0.1298 0.4993 0.067 Uiso 1 1 calc R U . . .
C47 C 0.2828(3) 0.13541(14) 0.60379(16) 0.0591(7) Uani 1 1 d . . . . .
H47A H 0.3421 0.1193 0.6449 0.071 Uiso 1 1 calc R U . . .
H47B H 0.2064 0.1041 0.5928 0.071 Uiso 1 1 calc R U . . .
C48 C 1.7447(3) 0.59730(18) 0.8903(2) 0.0793(11) Uani 1 1 d . . . . .
H48A H 1.7408 0.6405 0.9133 0.095 Uiso 1 1 calc R U . . .
H48B H 1.8047 0.6008 0.8528 0.095 Uiso 1 1 calc R U . . .
C49 C 0.3908(3) 0.24859(17) 0.95322(14) 0.0620(8) Uani 1 1 d . . . . .
H49A H 0.4454 0.2086 0.9654 0.074 Uiso 1 1 calc R U . . .
H49B H 0.3353 0.2588 0.9914 0.074 Uiso 1 1 calc R U . . .
C50 C 1.7974(3) 0.5449(2) 0.94247(15) 0.0709(10) Uani 1 1 d . . . . .
H50A H 1.8707 0.5188 0.9246 0.085 Uiso 1 1 calc R U . . .
H50B H 1.8341 0.5652 0.9872 0.085 Uiso 1 1 calc R U . . .
C51 C 1.6743(3) 0.50227(13) 0.95158(17) 0.0496(8) Uani 1 1 d . . . . .
H51A H 1.6977 0.4553 0.9478 0.060 Uiso 1 1 calc R U . . .
H51B H 1.6423 0.5101 0.9975 0.060 Uiso 1 1 calc R U . . .
C52 C 0.2008(3) 0.19176(16) 0.8841(2) 0.0794(12) Uani 1 1 d . . . . .
H52A H 0.2418 0.1490 0.8968 0.095 Uiso 1 1 calc R U . . .
H52B H 0.1546 0.1898 0.8367 0.095 Uiso 1 1 calc R U . . .
H52C H 0.1342 0.2029 0.9163 0.095 Uiso 1 1 calc R U . . .
C53 C 0.4814(4) 0.30500(17) 0.93984(19) 0.0827(11) Uani 1 1 d . . . . .
H53A H 0.4548 0.3446 0.9647 0.099 Uiso 1 1 calc R U . . .
H53B H 0.5779 0.2945 0.9561 0.099 Uiso 1 1 calc R U . . .
C55 C -0.22712(17) 0.26722(8) 0.71630(9) 0.0165(3) Uani 1 1 d . . . . .


#==============================================================================
_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
Zn54 N12 2.0215(18) . ?
Zn54 O1 2.0238(13) . ?
Zn54 O4 2.0275(13) 3_566 ?
Zn54 O2 2.0407(13) 2_456 ?
Zn54 O3 2.0565(12) 4_665 ?
Zn54 Zn54 2.9298(4) 3_566 ?
O1 C9 1.254(2) . ?
O2 C7 1.253(2) . ?
O2 Zn54 2.0406(13) 2_446 ?
O3 C7 1.259(2) . ?
O3 Zn54 2.0564(12) 4_566 ?
O4 C9 1.260(2) . ?
O4 Zn54 2.0276(13) 3_566 ?
O6 C40 1.224(3) . ?
O10 C35 1.227(3) . ?
O28 C41 1.256(3) . ?
N11 C41 1.308(3) . ?
N11 C52 1.417(4) . ?
N11 C49 1.449(3) . ?
N12 C25 1.342(2) . ?
N12 C16 1.346(2) . ?
N17 C35 1.342(3) . ?
N17 C43 1.432(3) . ?
N17 C44 1.450(3) . ?
N26 C40 1.345(3) . ?
N26 C45 1.444(4) . ?
N26 C48 1.463(4) . ?
C7 C14 1.506(2) . ?
C8 C19 1.396(2) . ?
C8 C15 1.407(2) . ?
C8 C55 1.489(2) . ?
C9 C13 1.498(2) . ?
C13 C24 1.388(2) . ?
C13 C23 1.399(2) . ?
C14 C22 1.392(2) . ?
C14 C21 1.399(2) . ?
C15 C21 1.386(2) . ?
C15 H15 0.9500 . ?
C16 C18 1.370(3) . ?
C16 H16 0.9500 . ?
C18 C29 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C22 1.384(2) . ?
C19 H19 0.9500 . ?
C20 C23 1.387(2) . ?
C20 C55 1.402(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C27 1.387(2) . ?
C24 H24 0.9500 . ?
C25 C37 1.388(3) . ?
C25 H25 0.9500 . ?
C27 C55 1.402(2) . ?
C27 H27 0.9500 . ?
C29 C37 1.406(3) . ?
C29 C34 1.466(3) . ?
C30 C38 1.397(3) . ?
C30 C31 1.380(3) . ?
C30 C36 1.481(3) . ?
C31 C39 1.385(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(3) . ?
C32 C39 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C38 1.394(3) . ?
C33 H33 0.9500 . ?
C34 C36 1.325(3) . ?
C34 H34 0.9500 . ?
C35 C46 1.516(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C51 1.516(4) . ?
C41 C42 1.512(4) . ?
C42 C53 1.514(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C47 1.533(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.503(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C50 1.520(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C53 1.495(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.517(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

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
N12 Zn54 O1 99.84(6) . . ?
N12 Zn54 O4 99.93(6) . 3_566 ?
O1 Zn54 O4 160.20(6) . 3_566 ?
N12 Zn54 O2 98.90(6) . 2_456 ?
O1 Zn54 O2 88.35(7) . 2_456 ?
O4 Zn54 O2 89.74(7) 3_566 2_456 ?
N12 Zn54 O3 100.52(6) . 4_665 ?
O1 Zn54 O3 87.28(6) . 4_665 ?
O4 Zn54 O3 88.00(7) 3_566 4_665 ?
O2 Zn54 O3 160.55(6) 2_456 4_665 ?
N12 Zn54 Zn54 178.17(5) . 3_566 ?
O1 Zn54 Zn54 78.78(4) . 3_566 ?
O4 Zn54 Zn54 81.49(4) 3_566 3_566 ?
O2 Zn54 Zn54 79.91(4) 2_456 3_566 ?
O3 Zn54 Zn54 80.65(4) 4_665 3_566 ?
C9 O1 Zn54 128.95(12) . . ?
C7 O2 Zn54 127.67(12) . 2_446 ?
C7 O3 Zn54 125.77(11) . 4_566 ?
C9 O4 Zn54 125.09(11) . 3_566 ?
C41 N11 C52 127.0(3) . . ?
C41 N11 C49 114.3(3) . . ?
C52 N11 C49 118.4(3) . . ?
C25 N12 C16 117.96(17) . . ?
C25 N12 Zn54 121.83(13) . . ?
C16 N12 Zn54 120.19(13) . . ?
C35 N17 C43 124.1(2) . . ?
C35 N17 C44 114.4(2) . . ?
C43 N17 C44 120.91(19) . . ?
C40 N26 C45 123.5(2) . . ?
C40 N26 C48 113.6(2) . . ?
C45 N26 C48 122.9(2) . . ?
O2 C7 O3 125.99(16) . . ?
O2 C7 C14 116.92(15) . . ?
O3 C7 C14 117.08(15) . . ?
C19 C8 C15 117.92(15) . . ?
C19 C8 C55 121.44(16) . . ?
C15 C8 C55 120.64(16) . . ?
O1 C9 O4 125.62(16) . . ?
O1 C9 C13 116.58(15) . . ?
O4 C9 C13 117.80(15) . . ?
C24 C13 C23 119.11(15) . . ?
C24 C13 C9 120.51(15) . . ?
C23 C13 C9 120.34(15) . . ?
C22 C14 C21 119.09(15) . . ?
C22 C14 C7 120.18(15) . . ?
C21 C14 C7 120.73(15) . . ?
C21 C15 C8 120.93(17) . . ?
C21 C15 H15 119.5 . . ?
C8 C15 H15 119.5 . . ?
N12 C16 C18 123.49(19) . . ?
N12 C16 H16 118.3 . . ?
C18 C16 H16 118.3 . . ?
C16 C18 C29 119.60(19) . . ?
C16 C18 H18 120.2 . . ?
C29 C18 H18 120.2 . . ?
C22 C19 C8 121.26(16) . . ?
C22 C19 H19 119.4 . . ?
C8 C19 H19 119.4 . . ?
C23 C20 C55 120.86(16) . . ?
C23 C20 H20 119.6 . . ?
C55 C20 H20 119.6 . . ?
C15 C21 C14 120.25(16) . . ?
C15 C21 H21 119.9 . . ?
C14 C21 H21 119.9 . . ?
C19 C22 C14 120.46(16) . . ?
C19 C22 H22 119.8 . . ?
C14 C22 H22 119.8 . . ?
C20 C23 C13 120.27(16) . . ?
C20 C23 H23 119.9 . . ?
C13 C23 H23 119.9 . . ?
C27 C24 C13 120.66(15) . . ?
C27 C24 H24 119.7 . . ?
C13 C24 H24 119.7 . . ?
N12 C25 C37 121.86(18) . . ?
N12 C25 H25 119.1 . . ?
C37 C25 H25 119.1 . . ?
C24 C27 C55 120.76(15) . . ?
C24 C27 H27 119.6 . . ?
C55 C27 H27 119.6 . . ?
C18 C29 C37 117.00(18) . . ?
C18 C29 C34 118.8(2) . . ?
C37 C29 C34 124.2(2) . . ?
C38 C30 C31 118.51(18) . . ?
C38 C30 C36 123.61(19) . . ?
C31 C30 C36 117.86(19) . . ?
C39 C31 C30 121.2(2) . . ?
C39 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C33 C32 C39 119.73(18) . . ?
C33 C32 H32 120.1 . . ?
C39 C32 H32 120.1 . . ?
C38 C33 C32 119.6(2) . . ?
C38 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C36 C34 C29 124.9(2) . . ?
C36 C34 H34 117.6 . . ?
C29 C34 H34 117.6 . . ?
O10 C35 N17 125.9(2) . . ?
O10 C35 C46 126.3(2) . . ?
N17 C35 C46 107.7(2) . . ?
C34 C36 C30 125.5(2) . . ?
C34 C36 H36 117.3 . . ?
C30 C36 H36 117.3 . . ?
C25 C37 C29 120.02(19) . . ?
C25 C37 H37 120.0 . . ?
C29 C37 H37 120.0 . . ?
C33 C38 C30 120.8(2) . . ?
C33 C38 H38 119.6 . . ?
C30 C38 H38 119.6 . . ?
C31 C39 C32 120.1(2) . . ?
C31 C39 H39 120.0 . . ?
C32 C39 H39 120.0 . . ?
O6 C40 N26 126.0(2) . . ?
O6 C40 C51 125.5(2) . . ?
N26 C40 C51 108.5(2) . . ?
O28 C41 N11 123.2(3) . . ?
O28 C41 C42 126.9(3) . . ?
N11 C41 C42 109.9(3) . . ?
C41 C42 C53 103.1(3) . . ?
C41 C42 H42A 111.1 . . ?
C53 C42 H42A 111.1 . . ?
C41 C42 H42B 111.1 . . ?
C53 C42 H42B 111.1 . . ?
H42A C42 H42B 109.1 . . ?
N17 C43 H43A 109.5 . . ?
N17 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N17 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N17 C44 C47 103.0(2) . . ?
N17 C44 H44A 111.2 . . ?
C47 C44 H44A 111.2 . . ?
N17 C44 H44B 111.2 . . ?
C47 C44 H44B 111.2 . . ?
H44A C44 H44B 109.1 . . ?
N26 C45 H45A 109.5 . . ?
N26 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N26 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C35 C46 C47 104.9(2) . . ?
C35 C46 H46A 110.8 . . ?
C47 C46 H46A 110.8 . . ?
C35 C46 H46B 110.8 . . ?
C47 C46 H46B 110.8 . . ?
H46A C46 H46B 108.8 . . ?
C46 C47 C44 104.9(2) . . ?
C46 C47 H47A 110.8 . . ?
C44 C47 H47A 110.8 . . ?
C46 C47 H47B 110.8 . . ?
C44 C47 H47B 110.8 . . ?
H47A C47 H47B 108.8 . . ?
N26 C48 C50 105.4(2) . . ?
N26 C48 H48A 110.7 . . ?
C50 C48 H48A 110.7 . . ?
N26 C48 H48B 110.7 . . ?
C50 C48 H48B 110.7 . . ?
H48A C48 H48B 108.8 . . ?
N11 C49 C53 103.9(3) . . ?
N11 C49 H49A 111.0 . . ?
C53 C49 H49A 111.0 . . ?
N11 C49 H49B 111.0 . . ?
C53 C49 H49B 111.0 . . ?
H49A C49 H49B 109.0 . . ?
C51 C50 C48 105.3(3) . . ?
C51 C50 H50A 110.7 . . ?
C48 C50 H50A 110.7 . . ?
C51 C50 H50B 110.7 . . ?
C48 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
C40 C51 C50 105.8(2) . . ?
C40 C51 H51A 110.6 . . ?
C50 C51 H51A 110.6 . . ?
C40 C51 H51B 110.6 . . ?
C50 C51 H51B 110.6 . . ?
H51A C51 H51B 108.7 . . ?
N11 C52 H52A 109.5 . . ?
N11 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N11 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C42 C53 C49 107.2(3) . . ?
C42 C53 H53A 110.3 . . ?
C49 C53 H53A 110.3 . . ?
C42 C53 H53B 110.3 . . ?
C49 C53 H53B 110.3 . . ?
H53A C53 H53B 108.5 . . ?
C27 C55 C20 118.21(15) . . ?
C27 C55 C8 121.14(16) . . ?
C20 C55 C8 120.64(16) . . ?

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
Zn54 O2 C7 O3 -0.3(3) 2_446 . . . ?
Zn54 O2 C7 C14 178.75(12) 2_446 . . . ?
Zn54 O3 C7 O2 1.3(3) 4_566 . . . ?
Zn54 O3 C7 C14 -177.77(11) 4_566 . . . ?
Zn54 O1 C9 O4 2.8(3) . . . . ?
Zn54 O1 C9 C13 -176.11(12) . . . . ?
Zn54 O4 C9 O1 -0.2(3) 3_566 . . . ?
Zn54 O4 C9 C13 178.71(11) 3_566 . . . ?
O1 C9 C13 C24 -3.2(2) . . . . ?
O4 C9 C13 C24 177.78(16) . . . . ?
O1 C9 C13 C23 174.44(17) . . . . ?
O4 C9 C13 C23 -4.6(3) . . . . ?
O2 C7 C14 C22 -11.2(2) . . . . ?
O3 C7 C14 C22 167.93(17) . . . . ?
O2 C7 C14 C21 169.29(17) . . . . ?
O3 C7 C14 C21 -11.5(2) . . . . ?
C19 C8 C15 C21 2.7(3) . . . . ?
C55 C8 C15 C21 -178.39(18) . . . . ?
C25 N12 C16 C18 3.2(3) . . . . ?
Zn54 N12 C16 C18 -175.21(16) . . . . ?
N12 C16 C18 C29 -1.5(3) . . . . ?
C15 C8 C19 C22 -1.2(3) . . . . ?
C55 C8 C19 C22 179.94(17) . . . . ?
C8 C15 C21 C14 -1.3(3) . . . . ?
C22 C14 C21 C15 -1.7(3) . . . . ?
C7 C14 C21 C15 177.81(17) . . . . ?
C8 C19 C22 C14 -1.8(3) . . . . ?
C21 C14 C22 C19 3.2(3) . . . . ?
C7 C14 C22 C19 -176.27(16) . . . . ?
C55 C20 C23 C13 -2.0(3) . . . . ?
C24 C13 C23 C20 3.7(3) . . . . ?
C9 C13 C23 C20 -173.99(17) . . . . ?
C23 C13 C24 C27 -2.2(3) . . . . ?
C9 C13 C24 C27 175.51(16) . . . . ?
C16 N12 C25 C37 -2.4(3) . . . . ?
Zn54 N12 C25 C37 175.90(15) . . . . ?
C13 C24 C27 C55 -1.1(3) . . . . ?
C16 C18 C29 C37 -0.9(3) . . . . ?
C16 C18 C29 C34 179.6(2) . . . . ?
C38 C30 C31 C39 0.0(3) . . . . ?
C36 C30 C31 C39 178.41(18) . . . . ?
C39 C32 C33 C38 0.4(3) . . . . ?
C18 C29 C34 C36 -168.0(2) . . . . ?
C37 C29 C34 C36 12.5(4) . . . . ?
C43 N17 C35 O10 4.1(4) . . . . ?
C44 N17 C35 O10 175.3(2) . . . . ?
C43 N17 C35 C46 -174.2(2) . . . . ?
C44 N17 C35 C46 -3.0(3) . . . . ?
C29 C34 C36 C30 176.4(2) . . . . ?
C38 C30 C36 C34 9.6(3) . . . . ?
C31 C30 C36 C34 -168.7(2) . . . . ?
N12 C25 C37 C29 0.1(3) . . . . ?
C18 C29 C37 C25 1.6(3) . . . . ?
C34 C29 C37 C25 -179.0(2) . . . . ?
C32 C33 C38 C30 0.0(3) . . . . ?
C31 C30 C38 C33 -0.2(3) . . . . ?
C36 C30 C38 C33 -178.47(19) . . . . ?
C30 C31 C39 C32 0.3(3) . . . . ?
C33 C32 C39 C31 -0.5(3) . . . . ?
C45 N26 C40 O6 -0.5(4) . . . . ?
C48 N26 C40 O6 -178.2(3) . . . . ?
C45 N26 C40 C51 -179.7(2) . . . . ?
C48 N26 C40 C51 2.5(3) . . . . ?
C52 N11 C41 O28 3.9(4) . . . . ?
C49 N11 C41 O28 177.2(2) . . . . ?
C52 N11 C41 C42 -175.1(2) . . . . ?
C49 N11 C41 C42 -1.8(3) . . . . ?
O28 C41 C42 C53 174.8(3) . . . . ?
N11 C41 C42 C53 -6.2(3) . . . . ?
C35 N17 C44 C47 15.9(3) . . . . ?
C43 N17 C44 C47 -172.5(2) . . . . ?
O10 C35 C46 C47 170.0(2) . . . . ?
N17 C35 C46 C47 -11.7(3) . . . . ?
C35 C46 C47 C44 20.7(3) . . . . ?
N17 C44 C47 C46 -21.9(3) . . . . ?
C40 N26 C48 C50 5.3(3) . . . . ?
C45 N26 C48 C50 -172.4(2) . . . . ?
C41 N11 C49 C53 9.1(3) . . . . ?
C52 N11 C49 C53 -177.0(3) . . . . ?
N26 C48 C50 C51 -10.7(3) . . . . ?
O6 C40 C51 C50 171.4(2) . . . . ?
N26 C40 C51 C50 -9.3(3) . . . . ?
C48 C50 C51 C40 12.1(3) . . . . ?
C41 C42 C53 C49 11.4(3) . . . . ?
N11 C49 C53 C42 -12.4(3) . . . . ?
C24 C27 C55 C20 2.8(3) . . . . ?
C24 C27 C55 C8 -176.87(17) . . . . ?
C23 C20 C55 C27 -1.3(3) . . . . ?
C23 C20 C55 C8 178.41(18) . . . . ?
C19 C8 C55 C27 -160.11(17) . . . . ?
C15 C8 C55 C27 21.0(3) . . . . ?
C19 C8 C55 C20 20.2(3) . . . . ?
C15 C8 C55 C20 -158.65(17) . . . . ?

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

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





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