# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ah1
_database_code_depnum_ccdc_archive 'CCDC 1495702'
_audit_update_record             
;
2016-09-11 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_date             2016-09-11T10:02:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H25 N5 O1 Zn1, 2(Cl O4)'
_chemical_formula_sum            'C21 H25 Cl2 N5 O9 Zn'
_chemical_formula_weight         627.73
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.5042(7)
_cell_length_b                   9.3346(4)
_cell_length_c                   32.7148(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.369(4)
_cell_angle_gamma                90
_cell_volume                     5017.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    3231
_cell_measurement_theta_min      3.682
_cell_measurement_theta_max      27.268
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            'light colourless'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2576
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.86384
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_orient_matrix_ub_11      0.0204097
_diffrn_orient_matrix_ub_12      -0.016491
_diffrn_orient_matrix_ub_13      -0.0175515
_diffrn_orient_matrix_ub_21      -0.0270563
_diffrn_orient_matrix_ub_22      0.0454427
_diffrn_orient_matrix_ub_23      -0.0120865
_diffrn_orient_matrix_ub_31      0.0267546
_diffrn_orient_matrix_ub_32      0.0586477
_diffrn_orient_matrix_ub_33      0.0044164
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_number            11450
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             4412
_reflns_number_gt                3689
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0312P)²+8.5218P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4412
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.062

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 0.006 '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_
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.74761(17) 0.2586(3) 0.14552(10) 0.0353(7) Uani 1 1 d . . .
H1 H 0.7431 0.3228 0.1229 0.042 Uiso 1 1 calc R . .
C2 C 0.68982(18) 0.2651(3) 0.17330(10) 0.0400(8) Uani 1 1 d . . .
H2 H 0.6465 0.3323 0.1699 0.048 Uiso 1 1 calc R . .
C3 C 0.69648(19) 0.1723(3) 0.20599(10) 0.0402(8) Uani 1 1 d . . .
H3 H 0.6583 0.1753 0.226 0.048 Uiso 1 1 calc R . .
C4 C 0.75910(18) 0.0750(3) 0.20941(9) 0.0354(7) Uani 1 1 d . . .
H4 H 0.7642 0.0092 0.2317 0.043 Uiso 1 1 calc R . .
C5 C 0.81484(17) 0.0731(3) 0.18031(9) 0.0285(6) Uani 1 1 d . . .
C6 C 0.88006(18) -0.0386(3) 0.18078(9) 0.0347(7) Uani 1 1 d . . .
H6A H 0.8976 -0.0656 0.2095 0.042 Uiso 1 1 calc R . .
H6B H 0.858 -0.1253 0.1663 0.042 Uiso 1 1 calc R . .
C7 C 1.00295(18) 0.1032(3) 0.18967(8) 0.0317(7) Uani 1 1 d . . .
H7A H 1.0397 0.0402 0.2073 0.038 Uiso 1 1 calc R . .
H7B H 0.9683 0.1564 0.2076 0.038 Uiso 1 1 calc R . .
C8 C 1.05289(17) 0.2076(3) 0.16773(9) 0.0288(6) Uani 1 1 d . . .
C9 C 1.12964(19) 0.2511(3) 0.18291(10) 0.0396(8) Uani 1 1 d . . .
H9 H 1.1537 0.2138 0.2082 0.048 Uiso 1 1 calc R . .
C10 C 1.1713(2) 0.3489(4) 0.16134(11) 0.0453(8) Uani 1 1 d . . .
H10 H 1.2243 0.3797 0.1714 0.054 Uiso 1 1 calc R . .
C11 C 1.13432(19) 0.4009(3) 0.12489(10) 0.0404(8) Uani 1 1 d . . .
H11 H 1.1618 0.4679 0.1092 0.048 Uiso 1 1 calc R . .
C12 C 1.05731(18) 0.3549(3) 0.11138(9) 0.0307(7) Uani 1 1 d . . .
H12 H 1.0319 0.3923 0.0864 0.037 Uiso 1 1 calc R . .
C13 C 0.99923(17) -0.1046(3) 0.14577(9) 0.0288(6) Uani 1 1 d . . .
H13A H 1.0091 -0.176 0.1681 0.035 Uiso 1 1 calc R . .
H13B H 1.0528 -0.067 0.1396 0.035 Uiso 1 1 calc R . .
C14 C 0.95944(18) -0.1806(3) 0.10749(9) 0.0309(7) Uani 1 1 d . . .
H14 H 0.9013 -0.203 0.1111 0.037 Uiso 1 1 calc R . .
C15 C 0.96476(18) -0.0967(3) 0.06816(9) 0.0298(6) Uani 1 1 d . . .
H15A H 1.0216 -0.0644 0.0669 0.036 Uiso 1 1 calc R . .
H15B H 0.9508 -0.1611 0.0445 0.036 Uiso 1 1 calc R . .
C16 C 0.92641(19) 0.1144(3) 0.02789(9) 0.0347(7) Uani 1 1 d . . .
H16A H 0.9026 0.0643 0.0029 0.042 Uiso 1 1 calc R . .
H16B H 0.986 0.1204 0.0264 0.042 Uiso 1 1 calc R . .
C17 C 0.89217(16) 0.2634(3) 0.02834(8) 0.0281(6) Uani 1 1 d . . .
C18 C 0.8860(2) 0.3465(3) -0.00690(9) 0.0424(8) Uani 1 1 d . . .
H18 H 0.8985 0.3069 -0.0323 0.051 Uiso 1 1 calc R . .
C19 C 0.8617(2) 0.4863(4) -0.00469(10) 0.0438(8) Uani 1 1 d . . .
H19 H 0.8581 0.5452 -0.0285 0.053 Uiso 1 1 calc R . .
C20 C 0.84274(18) 0.5409(3) 0.03227(9) 0.0361(7) Uani 1 1 d . . .
H20 H 0.8255 0.6375 0.0344 0.043 Uiso 1 1 calc R . .
C21 C 0.84928(17) 0.4528(3) 0.06604(9) 0.0296(6) Uani 1 1 d . . .
H21 H 0.8359 0.4904 0.0915 0.036 Uiso 1 1 calc R . .
Cl1 Cl 0.91884(5) 0.53236(8) 0.19976(2) 0.03644(19) Uani 1 1 d . . .
Cl2 Cl 0.69568(4) 0.91552(8) 0.06664(3) 0.0390(2) Uani 1 1 d . . .
N1 N 0.80950(14) 0.1665(2) 0.14888(7) 0.0283(5) Uani 1 1 d . . .
N2 N 0.95110(14) 0.0147(2) 0.16075(7) 0.0266(5) Uani 1 1 d . . .
N3 N 1.01701(13) 0.2595(2) 0.13220(7) 0.0255(5) Uani 1 1 d . . .
N4 N 0.91032(14) 0.0297(2) 0.06434(7) 0.0267(5) Uani 1 1 d . . .
H4A H 0.8579 -0.0063 0.0589 0.032 Uiso 1 1 calc R . .
N5 N 0.87389(13) 0.3154(2) 0.06457(7) 0.0249(5) Uani 1 1 d . . .
O1 O 1.00317(14) -0.3091(2) 0.10208(7) 0.0422(5) Uani 1 1 d . . .
H1A H 0.9908 -0.3703 0.1193 0.063 Uiso 1 1 calc R . .
O2 O 0.9169(2) 0.3943(3) 0.21642(9) 0.0768(9) Uani 1 1 d . . .
O3 O 0.99914(18) 0.5852(4) 0.20593(11) 0.0946(11) Uani 1 1 d . . .
O4 O 0.86626(19) 0.6222(3) 0.21964(8) 0.0720(8) Uani 1 1 d . . .
O5 O 0.8954(2) 0.5333(4) 0.15699(8) 0.0859(10) Uani 1 1 d . . .
O6 O 0.76373(14) 0.8273(3) 0.07860(10) 0.0674(8) Uani 1 1 d . . .
O7 O 0.64033(18) 0.8420(3) 0.03824(10) 0.0775(9) Uani 1 1 d . . .
O8 O 0.72318(15) 1.0459(3) 0.04943(8) 0.0631(7) Uani 1 1 d . . .
O9 O 0.65559(18) 0.9493(3) 0.10186(10) 0.0767(9) Uani 1 1 d . . .
Zn1 Zn 0.905914(18) 0.16871(3) 0.113233(9) 0.02349(11) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.332(4) . ?
C1 C2 1.379(4) . ?
C1 H1 0.95 . ?
C2 C3 1.373(5) . ?
C2 H2 0.95 . ?
C3 C4 1.373(4) . ?
C3 H3 0.95 . ?
C4 C5 1.385(4) . ?
C4 H4 0.95 . ?
C5 N1 1.344(3) . ?
C5 C6 1.498(4) . ?
C6 N2 1.482(4) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 N2 1.469(4) . ?
C7 C8 1.502(4) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 N3 1.345(3) . ?
C8 C9 1.378(4) . ?
C9 C10 1.376(5) . ?
C9 H9 0.95 . ?
C10 C11 1.376(5) . ?
C10 H10 0.95 . ?
C11 C12 1.375(4) . ?
C11 H11 0.95 . ?
C12 N3 1.336(4) . ?
C12 H12 0.95 . ?
C13 N2 1.478(3) . ?
C13 C14 1.532(4) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 O1 1.420(3) . ?
C14 C15 1.515(4) . ?
C14 H14 1 . ?
C15 N4 1.482(3) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 N4 1.475(4) . ?
C16 C17 1.502(4) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 N5 1.341(3) . ?
C17 C18 1.385(4) . ?
C18 C19 1.369(4) . ?
C18 H18 0.95 . ?
C19 C20 1.375(4) . ?
C19 H19 0.95 . ?
C20 C21 1.373(4) . ?
C20 H20 0.95 . ?
C21 N5 1.348(3) . ?
C21 H21 0.95 . ?
Cl1 O2 1.401(2) . ?
Cl1 O4 1.409(3) . ?
Cl1 O3 1.411(3) . ?
Cl1 O5 1.416(3) . ?
Cl2 O9 1.417(3) . ?
Cl2 O7 1.418(3) . ?
Cl2 O6 1.418(2) . ?
Cl2 O8 1.432(2) . ?
N1 Zn1 2.059(2) . ?
N2 Zn1 2.196(2) . ?
N3 Zn1 2.062(2) . ?
N4 Zn1 2.066(2) . ?
N4 H4A 0.93 . ?
N5 Zn1 2.129(2) . ?
O1 H1A 0.84 . ?

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
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.2(3) . . ?
N1 C5 C6 117.1(2) . . ?
C4 C5 C6 121.6(3) . . ?
N2 C6 C5 111.0(2) . . ?
N2 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108 . . ?
N2 C7 C8 111.7(2) . . ?
N2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 C9 121.4(3) . . ?
N3 C8 C7 115.5(2) . . ?
C9 C8 C7 123.1(3) . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N3 C12 C11 122.3(3) . . ?
N3 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
N2 C13 C14 114.7(2) . . ?
N2 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
N2 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
O1 C14 C15 105.1(2) . . ?
O1 C14 C13 108.0(2) . . ?
C15 C14 C13 113.6(2) . . ?
O1 C14 H14 110 . . ?
C15 C14 H14 110 . . ?
C13 C14 H14 110 . . ?
N4 C15 C14 113.6(2) . . ?
N4 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
N4 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
N4 C16 C17 113.1(2) . . ?
N4 C16 H16A 109 . . ?
C17 C16 H16A 109 . . ?
N4 C16 H16B 109 . . ?
C17 C16 H16B 109 . . ?
H16A C16 H16B 107.8 . . ?
N5 C17 C18 121.9(3) . . ?
N5 C17 C16 117.3(2) . . ?
C18 C17 C16 120.6(3) . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
N5 C21 C20 122.8(3) . . ?
N5 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
O2 Cl1 O4 109.30(17) . . ?
O2 Cl1 O3 108.8(2) . . ?
O4 Cl1 O3 109.7(2) . . ?
O2 Cl1 O5 112.1(2) . . ?
O4 Cl1 O5 109.22(19) . . ?
O3 Cl1 O5 107.8(2) . . ?
O9 Cl2 O7 108.6(2) . . ?
O9 Cl2 O6 108.84(19) . . ?
O7 Cl2 O6 110.16(17) . . ?
O9 Cl2 O8 108.67(17) . . ?
O7 Cl2 O8 111.23(17) . . ?
O6 Cl2 O8 109.27(16) . . ?
C1 N1 C5 118.5(2) . . ?
C1 N1 Zn1 125.03(19) . . ?
C5 N1 Zn1 116.16(18) . . ?
C7 N2 C13 109.8(2) . . ?
C7 N2 C6 110.0(2) . . ?
C13 N2 C6 111.4(2) . . ?
C7 N2 Zn1 103.11(16) . . ?
C13 N2 Zn1 114.58(17) . . ?
C6 N2 Zn1 107.62(17) . . ?
C12 N3 C8 118.7(2) . . ?
C12 N3 Zn1 126.28(19) . . ?
C8 N3 Zn1 114.80(18) . . ?
C16 N4 C15 110.0(2) . . ?
C16 N4 Zn1 108.12(16) . . ?
C15 N4 Zn1 120.00(17) . . ?
C16 N4 H4A 105.9 . . ?
C15 N4 H4A 105.9 . . ?
Zn1 N4 H4A 105.9 . . ?
C17 N5 C21 118.0(2) . . ?
C17 N5 Zn1 111.59(18) . . ?
C21 N5 Zn1 129.79(19) . . ?
C14 O1 H1A 109.5 . . ?
N1 Zn1 N3 123.11(9) . . ?
N1 Zn1 N4 121.14(9) . . ?
N3 Zn1 N4 113.35(9) . . ?
N1 Zn1 N5 106.21(9) . . ?
N3 Zn1 N5 96.45(8) . . ?
N4 Zn1 N5 81.32(9) . . ?
N1 Zn1 N2 79.73(9) . . ?
N3 Zn1 N2 79.77(9) . . ?
N4 Zn1 N2 95.90(9) . . ?
N5 Zn1 N2 174.06(8) . . ?

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ah2
_database_code_depnum_ccdc_archive 'CCDC 1495703'
_audit_update_record             
;
2016-10-14 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_date             2016-10-14T12:43:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'Department of Chemistry        University of Anywhere        Sometown        Somewhere, UK'
_chemical_formula_moiety         'C48 H57 N10 O8 Zn4, 3(Cl O4), H2 O'
_chemical_formula_sum            'C48 H59 Cl3 N10 O21 Zn4'
_chemical_formula_weight         1479.88
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7210(7)
_cell_length_b                   15.4894(7)
_cell_length_c                   17.1435(8)
_cell_angle_alpha                66.918(4)
_cell_angle_beta                 67.606(5)
_cell_angle_gamma                75.704(4)
_cell_volume                     3078.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    3659
_cell_measurement_theta_min      3.579
_cell_measurement_theta_max      22.872
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512
_exptl_special_details           
;
        Department of Chemistry
        University of Anywhere
        Sometown
        Somewhere, UK
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        Department of Chemistry
        University of Anywhere
        Sometown
        Somewhere, UK
;
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_orient_matrix_ub_11      0.0269064
_diffrn_orient_matrix_ub_12      0.0398482
_diffrn_orient_matrix_ub_13      -0.0141291
_diffrn_orient_matrix_ub_21      -0.0476027
_diffrn_orient_matrix_ub_22      0.0302128
_diffrn_orient_matrix_ub_23      -0.0027668
_diffrn_orient_matrix_ub_31      -0.0133334
_diffrn_orient_matrix_ub_32      -0.0031879
_diffrn_orient_matrix_ub_33      0.0452131
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_number            24058
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             10844
_reflns_number_gt                6777
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        Department of Chemistry
        University of Anywhere
        Sometown
        Somewhere, UK
;
_computing_cell_refinement       
;
        Department of Chemistry
        University of Anywhere
        Sometown
        Somewhere, UK
;
_computing_data_reduction        
;
        Department of Chemistry
        University of Anywhere
        Sometown
        Somewhere, UK
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0809P)²+0.8404P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10844
_refine_ls_number_parameters     815
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.1815
_refine_ls_wR_factor_gt          0.1539
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.094

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 0.006 '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_
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8956(7) 0.1410(6) -0.0599(5) 0.069(2) Uani 1 1 d . . .
H1 H 0.9445 0.118 -0.0273 0.083 Uiso 1 1 calc R . .
C2 C 0.9338(8) 0.1709(7) -0.1536(6) 0.085(3) Uani 1 1 d . . .
H2 H 1.0081 0.1682 -0.1838 0.102 Uiso 1 1 calc R . .
C3 C 0.8648(9) 0.2039(7) -0.2015(6) 0.084(3) Uani 1 1 d . . .
H3 H 0.8898 0.2237 -0.265 0.101 Uiso 1 1 calc R . .
C4 C 0.7601(8) 0.2075(6) -0.1561(6) 0.078(3) Uani 1 1 d . . .
H4 H 0.7101 0.2307 -0.1877 0.094 Uiso 1 1 calc R . .
C5 C 0.7249(6) 0.1775(5) -0.0631(5) 0.058(2) Uani 1 1 d . . .
C6 C 0.6077(6) 0.1830(6) -0.0104(5) 0.067(2) Uani 1 1 d . . .
H6A H 0.5827 0.2466 -0.0049 0.08 Uiso 1 1 calc R . .
H6B H 0.5675 0.1733 -0.0431 0.08 Uiso 1 1 calc R . .
C7 C 0.5793(6) 0.0183(6) 0.0786(5) 0.065(2) Uani 1 1 d . . .
H7A H 0.6179 0.0146 0.0178 0.077 Uiso 1 1 calc R . .
H7B H 0.5038 0.0122 0.0926 0.077 Uiso 1 1 calc R . .
C8 C 0.6238(6) -0.0635(6) 0.1449(5) 0.0525(19) Uani 1 1 d . . .
C9 C 0.5979(7) -0.1540(6) 0.1740(5) 0.067(2) Uani 1 1 d . . .
H9 H 0.5477 -0.1667 0.1551 0.08 Uiso 1 1 calc R . .
C10 C 0.6452(8) -0.2245(6) 0.2300(6) 0.080(3) Uani 1 1 d . . .
H10 H 0.6285 -0.2872 0.2503 0.096 Uiso 1 1 calc R . .
C11 C 0.7164(7) -0.2058(6) 0.2573(6) 0.075(2) Uani 1 1 d . . .
H11 H 0.7496 -0.2552 0.2965 0.09 Uiso 1 1 calc R . .
C12 C 0.7397(6) -0.1149(5) 0.2276(5) 0.0541(19) Uani 1 1 d . . .
H12 H 0.7878 -0.1014 0.2479 0.065 Uiso 1 1 calc R . .
C13 C 0.4989(6) 0.1418(6) 0.1498(5) 0.065(2) Uani 1 1 d . . .
H13A H 0.476 0.0857 0.203 0.078 Uiso 1 1 calc R . .
H13B H 0.4376 0.1737 0.128 0.078 Uiso 1 1 calc R . .
C14 C 0.5357(6) 0.2086(5) 0.1751(5) 0.0561(19) Uani 1 1 d . . .
H14 H 0.5486 0.2689 0.1236 0.067 Uiso 1 1 calc R . .
C15 C 0.4556(6) 0.2304(6) 0.2573(5) 0.060(2) Uani 1 1 d . . .
H15A H 0.39 0.266 0.2438 0.072 Uiso 1 1 calc R . .
H15B H 0.4368 0.1708 0.3072 0.072 Uiso 1 1 calc R . .
C16 C 0.4532(6) 0.2826(5) 0.3776(4) 0.0561(19) Uani 1 1 d . . .
H16A H 0.3756 0.2821 0.3959 0.067 Uiso 1 1 calc R . .
H16B H 0.466 0.3392 0.3842 0.067 Uiso 1 1 calc R . .
C17 C 0.4999(5) 0.1947(5) 0.4370(4) 0.0440(16) Uani 1 1 d . . .
C18 C 0.4441(6) 0.1556(5) 0.5256(5) 0.0519(18) Uani 1 1 d . . .
H18 H 0.3742 0.1825 0.55 0.062 Uiso 1 1 calc R . .
C19 C 0.4899(6) 0.0773(6) 0.5791(5) 0.064(2) Uani 1 1 d . . .
H19 H 0.4522 0.0496 0.6406 0.077 Uiso 1 1 calc R . .
C20 C 0.5916(6) 0.0398(5) 0.5416(5) 0.0570(19) Uani 1 1 d . . .
H20 H 0.6259 -0.0134 0.5769 0.068 Uiso 1 1 calc R . .
C21 C 0.6417(6) 0.0814(5) 0.4524(5) 0.0511(18) Uani 1 1 d . . .
H21 H 0.7108 0.0545 0.4261 0.061 Uiso 1 1 calc R . .
C22 C 0.8767(5) 0.0877(5) 0.2121(5) 0.0453(16) Uani 1 1 d . . .
C23 C 0.9789(6) 0.0426(5) 0.2298(6) 0.062(2) Uani 1 1 d . . .
H23A H 0.9644 -0.0006 0.2917 0.094 Uiso 1 1 calc R . .
H23B H 1.0197 0.0914 0.2206 0.094 Uiso 1 1 calc R . .
H23C H 1.0197 0.0071 0.1888 0.094 Uiso 1 1 calc R . .
C24 C 0.7494(6) 0.3769(5) 0.2140(5) 0.0533(18) Uani 1 1 d . . .
C25 C 0.8020(8) 0.4649(6) 0.1721(6) 0.078(3) Uani 1 1 d . . .
H25A H 0.8777 0.4486 0.1659 0.117 Uiso 1 1 calc R . .
H25B H 0.7693 0.5048 0.21 0.117 Uiso 1 1 calc R . .
H25C H 0.7937 0.4992 0.113 0.117 Uiso 1 1 calc R . .
C26 C 0.9168(9) 0.6493(6) 0.1384(6) 0.080(3) Uani 1 1 d . . .
H26 H 0.8464 0.6533 0.1782 0.095 Uiso 1 1 calc R . .
C27 C 0.9369(14) 0.7028(8) 0.0483(9) 0.113(4) Uani 1 1 d . . .
H27 H 0.8824 0.744 0.026 0.136 Uiso 1 1 calc R . .
C28 C 1.0377(16) 0.6933(9) -0.0060(8) 0.122(5) Uani 1 1 d . . .
H28 H 1.0542 0.7274 -0.0683 0.147 Uiso 1 1 calc R . .
C29 C 1.1153(12) 0.6368(8) 0.0258(7) 0.112(4) Uani 1 1 d . . .
H29 H 1.1859 0.6319 -0.0132 0.134 Uiso 1 1 calc R . .
C30 C 1.0913(9) 0.5861(6) 0.1157(5) 0.074(3) Uani 1 1 d . . .
C31 C 1.1751(7) 0.5270(7) 0.1571(6) 0.084(3) Uani 1 1 d . . .
H31A H 1.2309 0.499 0.1139 0.101 Uiso 1 1 calc R . .
H31B H 1.2083 0.5682 0.1693 0.101 Uiso 1 1 calc R . .
C32 C 1.1878(6) 0.4345(6) 0.3043(5) 0.061(2) Uani 1 1 d . . .
H32A H 1.2649 0.4378 0.273 0.073 Uiso 1 1 calc R . .
H32B H 1.178 0.3704 0.3486 0.073 Uiso 1 1 calc R . .
C33 C 1.1444(6) 0.5063(5) 0.3518(5) 0.0530(18) Uani 1 1 d . . .
C34 C 1.2038(7) 0.5326(6) 0.3847(5) 0.065(2) Uani 1 1 d . . .
H34 H 1.2762 0.5072 0.3756 0.078 Uiso 1 1 calc R . .
C35 C 1.1621(8) 0.5940(6) 0.4300(5) 0.067(2) Uani 1 1 d . . .
H35 H 1.2045 0.6126 0.4521 0.081 Uiso 1 1 calc R . .
C36 C 1.0589(8) 0.6286(5) 0.4437(5) 0.067(2) Uani 1 1 d . . .
H36 H 1.0274 0.6709 0.4767 0.08 Uiso 1 1 calc R . .
C37 C 0.9988(6) 0.6016(5) 0.4088(4) 0.0502(18) Uani 1 1 d . . .
H37 H 0.9262 0.6264 0.4179 0.06 Uiso 1 1 calc R . .
C38 C 1.1250(6) 0.3663(5) 0.2272(5) 0.0579(19) Uani 1 1 d . . .
H38A H 1.1936 0.3254 0.2222 0.069 Uiso 1 1 calc R . .
H38B H 1.109 0.3834 0.171 0.069 Uiso 1 1 calc R . .
C39 C 1.0371(5) 0.3120(5) 0.3061(5) 0.0474(17) Uani 1 1 d . . .
H39 H 1.0619 0.2831 0.3597 0.057 Uiso 1 1 calc R . .
C40 C 1.0123(6) 0.2344(5) 0.2873(5) 0.0563(19) Uani 1 1 d . . .
H40A H 1.0058 0.2588 0.2265 0.068 Uiso 1 1 calc R . .
H40B H 1.0712 0.1824 0.2891 0.068 Uiso 1 1 calc R . .
C41 C 0.9207(6) 0.1289(5) 0.4374(5) 0.058(2) Uani 1 1 d . . .
H41A H 0.9871 0.1328 0.4454 0.069 Uiso 1 1 calc R . .
H41B H 0.9243 0.0649 0.436 0.069 Uiso 1 1 calc R . .
C42 C 0.8292(6) 0.1426(5) 0.5152(5) 0.056(2) Uani 1 1 d . . .
C43 C 0.8106(8) 0.0732(7) 0.5983(7) 0.089(3) Uani 1 1 d . . .
H43 H 0.853 0.0137 0.606 0.107 Uiso 1 1 calc R . .
C44 C 0.7292(12) 0.0919(11) 0.6700(8) 0.122(5) Uani 1 1 d . . .
H44 H 0.7175 0.0459 0.7281 0.147 Uiso 1 1 calc R . .
C45 C 0.6661(11) 0.1753(10) 0.6580(6) 0.111(4) Uani 1 1 d . . .
H45 H 0.61 0.188 0.7072 0.133 Uiso 1 1 calc R . .
C46 C 0.6844(7) 0.2422(6) 0.5727(5) 0.072(2) Uani 1 1 d . . .
H46 H 0.6392 0.3 0.5634 0.086 Uiso 1 1 calc R . .
C47 C 0.7323(6) 0.5164(5) 0.4014(5) 0.0489(17) Uani 1 1 d . . .
C48 C 0.6350(6) 0.5726(5) 0.4477(6) 0.072(2) Uani 1 1 d . . .
H48A H 0.5886 0.6015 0.4103 0.108 Uiso 1 1 calc R . .
H48B H 0.6576 0.6223 0.4568 0.108 Uiso 1 1 calc R . .
H48C H 0.5962 0.5303 0.5058 0.108 Uiso 1 1 calc R . .
N1 N 0.7928(5) 0.1443(4) -0.0162(4) 0.0559(15) Uani 1 1 d . . .
N2 N 0.5869(4) 0.1118(4) 0.0787(4) 0.0546(15) Uani 1 1 d . . .
N3 N 0.6955(5) -0.0443(4) 0.1700(4) 0.0496(14) Uani 1 1 d . . .
N4 N 0.5023(4) 0.2868(4) 0.2831(4) 0.0530(15) Uani 1 1 d . . .
H4A H 0.5003 0.3492 0.2453 0.064 Uiso 1 1 calc R . .
N5 N 0.5980(4) 0.1581(4) 0.4004(4) 0.0449(13) Uani 1 1 d . . .
N6 N 0.9922(6) 0.5929(4) 0.1708(4) 0.0631(18) Uani 1 1 d . . .
N7 N 1.1338(4) 0.4522(4) 0.2393(4) 0.0525(15) Uani 1 1 d . . .
N8 N 1.0415(5) 0.5417(4) 0.3629(3) 0.0461(14) Uani 1 1 d . . .
N9 N 0.9136(4) 0.1981(4) 0.3528(4) 0.0430(13) Uani 1 1 d . . .
H9A H 0.8845 0.1723 0.3271 0.052 Uiso 1 1 calc R . .
N10 N 0.7654(5) 0.2259(4) 0.5033(4) 0.0497(14) Uani 1 1 d . . .
O1 O 0.6313(4) 0.1668(4) 0.1942(3) 0.0584(13) Uani 1 1 d . . .
O2 O 0.8577(4) 0.0704(3) 0.1543(3) 0.0547(13) Uani 1 1 d . . .
O3 O 0.8162(3) 0.1408(3) 0.2562(3) 0.0480(11) Uani 1 1 d . . .
O4 O 0.7217(4) 0.3463(3) 0.1685(3) 0.0606(13) Uani 1 1 d . . .
O5 O 0.7343(3) 0.3292(3) 0.2953(3) 0.0461(11) Uani 1 1 d . . .
O6 O 0.9446(3) 0.3759(3) 0.3255(3) 0.0413(10) Uani 1 1 d . . .
O7 O 0.7211(4) 0.4337(3) 0.4169(3) 0.0527(12) Uani 1 1 d . . .
O8 O 0.8127(4) 0.5572(3) 0.3538(3) 0.0523(12) Uani 1 1 d . . .
O9A O 1.6815(11) 0.6359(9) -0.0121(8) 0.151(6) Uiso 0.684(13) 1 d P A 1
H9B H 1.6332 0.6406 -0.0383 0.181 Uiso 0.684(13) 1 d PR A 1
H9C H 1.6982 0.6949 -0.0274 0.181 Uiso 0.684(13) 1 d PR A 1
O9B O 1.5898(17) 0.5824(14) -0.1023(14) 0.097(8) Uiso 0.316(13) 1 d P A 2
H9D H 1.5235 0.5609 -0.0325 0.116 Uiso 0.316(13) 1 d PR A 2
H9E H 1.5692 0.5581 -0.1356 0.116 Uiso 0.316(13) 1 d PR A 2
Cl1 Cl 0.84864(18) 0.84316(16) 0.46299(16) 0.0731(6) Uani 1 1 d . . .
O4A O 0.8215(5) 0.7523(5) 0.5012(5) 0.120(3) Uani 1 1 d . . .
O4B O 0.9604(5) 0.8418(5) 0.4362(5) 0.111(2) Uani 1 1 d . . .
O4C O 0.8038(9) 0.8852(8) 0.5304(8) 0.200(5) Uani 1 1 d . . .
O4D O 0.8062(6) 0.8975(5) 0.3952(5) 0.119(3) Uani 1 1 d . . .
Cl2 Cl 0.7375(2) -0.1154(3) -0.08400(17) 0.0984(9) Uani 1 1 d . . .
O5A O 0.6441(6) -0.1533(6) -0.0205(4) 0.117(2) Uani 1 1 d . . .
O5B O 0.7992(6) -0.0953(7) -0.0447(5) 0.133(3) Uani 1 1 d . . .
O5C O 0.6943(10) -0.0220(9) -0.1269(7) 0.212(5) Uani 1 1 d . . .
O5D O 0.7870(9) -0.1631(12) -0.1340(10) 0.313(11) Uani 1 1 d . . .
Cl3 Cl 1.4865(2) 0.58435(17) 0.23478(18) 0.0858(7) Uani 1 1 d . . .
O6A O 1.464(2) 0.5115(15) 0.2339(17) 0.194(18) Uani 0.51(2) 1 d PD B 1
O6B O 1.4541(17) 0.578(2) 0.3312(13) 0.164(11) Uani 0.51(2) 1 d PD B 1
O6C O 1.6034(14) 0.562(2) 0.224(2) 0.229(15) Uani 0.51(2) 1 d PD B 1
O6D O 1.474(2) 0.6655(11) 0.1851(19) 0.211(18) Uani 0.51(2) 1 d PD B 1
O6E O 1.4072(15) 0.6010(18) 0.1830(12) 0.153(10) Uani 0.49(2) 1 d PD B 2
O6F O 1.5680(16) 0.6259(13) 0.1668(11) 0.120(9) Uani 0.49(2) 1 d PD B 2
O6G O 1.4280(12) 0.6430(14) 0.2816(14) 0.095(7) Uani 0.49(2) 1 d PD B 2
O6H O 1.489(3) 0.4990(15) 0.2779(18) 0.24(2) Uani 0.49(2) 1 d PD B 2
Zn1 Zn 0.72770(6) 0.09376(6) 0.12074(5) 0.0494(2) Uani 1 1 d . . .
Zn2 Zn 0.66755(6) 0.22115(6) 0.26348(5) 0.0475(2) Uani 1 1 d . . .
Zn3 Zn 0.80914(6) 0.32300(5) 0.37703(5) 0.0397(2) Uani 1 1 d . . .
Zn4 Zn 0.96368(6) 0.50546(5) 0.30067(5) 0.0444(2) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.320(9) . ?
C1 C2 1.402(11) . ?
C1 H1 0.95 . ?
C2 C3 1.362(13) . ?
C2 H2 0.95 . ?
C3 C4 1.347(12) . ?
C3 H3 0.95 . ?
C4 C5 1.391(10) . ?
C4 H4 0.95 . ?
C5 N1 1.336(9) . ?
C5 C6 1.516(10) . ?
C6 N2 1.461(9) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 N2 1.478(9) . ?
C7 C8 1.513(10) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 N3 1.345(8) . ?
C8 C9 1.380(10) . ?
C9 C10 1.356(11) . ?
C9 H9 0.95 . ?
C10 C11 1.360(11) . ?
C10 H10 0.95 . ?
C11 C12 1.371(10) . ?
C11 H11 0.95 . ?
C12 N3 1.349(8) . ?
C12 H12 0.95 . ?
C13 N2 1.485(9) . ?
C13 C14 1.514(10) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 O1 1.410(8) . ?
C14 C15 1.522(9) . ?
C14 H14 1 . ?
C15 N4 1.471(9) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 N4 1.480(8) . ?
C16 C17 1.509(9) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 N5 1.337(8) . ?
C17 C18 1.372(9) . ?
C18 C19 1.377(10) . ?
C18 H18 0.95 . ?
C19 C20 1.380(10) . ?
C19 H19 0.95 . ?
C20 C21 1.369(9) . ?
C20 H20 0.95 . ?
C21 N5 1.337(8) . ?
C21 H21 0.95 . ?
C22 O2 1.249(7) . ?
C22 O3 1.267(7) . ?
C22 C23 1.490(9) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 O4 1.257(8) . ?
C24 O5 1.257(8) . ?
C24 C25 1.490(10) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N6 1.325(11) . ?
C26 C27 1.390(14) . ?
C26 H26 0.95 . ?
C27 C28 1.353(17) . ?
C27 H27 0.95 . ?
C28 C29 1.343(17) . ?
C28 H28 0.95 . ?
C29 C30 1.375(12) . ?
C29 H29 0.95 . ?
C30 N6 1.334(11) . ?
C30 C31 1.502(13) . ?
C31 N7 1.445(10) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 N7 1.469(9) . ?
C32 C33 1.505(10) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 N8 1.350(9) . ?
C33 C34 1.359(10) . ?
C34 C35 1.343(11) . ?
C34 H34 0.95 . ?
C35 C36 1.348(11) . ?
C35 H35 0.95 . ?
C36 C37 1.398(10) . ?
C36 H36 0.95 . ?
C37 N8 1.332(8) . ?
C37 H37 0.95 . ?
C38 N7 1.463(8) . ?
C38 C39 1.535(9) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 O6 1.420(7) . ?
C39 C40 1.502(9) . ?
C39 H39 1 . ?
C40 N9 1.460(9) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 N9 1.449(8) . ?
C41 C42 1.488(10) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 N10 1.357(9) . ?
C42 C43 1.381(11) . ?
C43 C44 1.385(16) . ?
C43 H43 0.95 . ?
C44 C45 1.355(17) . ?
C44 H44 0.95 . ?
C45 C46 1.391(13) . ?
C45 H45 0.95 . ?
C46 N10 1.342(9) . ?
C46 H46 0.95 . ?
C47 O8 1.239(8) . ?
C47 O7 1.239(8) . ?
C47 C48 1.528(9) . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
N1 Zn1 2.057(6) . ?
N2 Zn1 2.228(5) . ?
N3 Zn1 2.061(6) . ?
N4 Zn2 2.200(5) . ?
N4 H4A 0.93 . ?
N5 Zn2 2.081(6) . ?
N6 Zn4 2.044(6) . ?
N7 Zn4 2.257(6) . ?
N8 Zn4 2.057(5) . ?
N9 Zn3 2.186(5) . ?
N9 H9A 0.93 . ?
N10 Zn3 2.053(5) . ?
O1 Zn1 1.930(4) . ?
O1 Zn2 1.951(4) . ?
O2 Zn1 1.986(5) . ?
O3 Zn2 2.097(4) . ?
O4 Zn2 2.067(5) . ?
O5 Zn3 1.992(4) . ?
O5 Zn2 2.407(4) . ?
O6 Zn4 1.945(4) . ?
O6 Zn3 1.959(4) . ?
O7 Zn3 2.033(4) . ?
O8 Zn4 2.019(5) . ?
O9A H9B 0.9061 . ?
O9A H9C 0.9092 . ?
O9B H9D 1.1737 . ?
O9B H9E 0.9456 . ?
Cl1 O4A 1.378(7) . ?
Cl1 O4D 1.380(6) . ?
Cl1 O4C 1.411(9) . ?
Cl1 O4B 1.420(7) . ?
Cl2 O5D 1.244(9) . ?
Cl2 O5A 1.407(7) . ?
Cl2 O5B 1.413(7) . ?
Cl2 O5C 1.435(12) . ?
Cl3 O6D 1.225(14) . ?
Cl3 O6H 1.236(19) . ?
Cl3 O6A 1.248(14) . ?
Cl3 O6F 1.340(13) . ?
Cl3 O6G 1.355(12) . ?
Cl3 O6B 1.507(17) . ?
Cl3 O6C 1.508(18) . ?
Cl3 O6E 1.567(16) . ?

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
N1 C1 C2 121.2(8) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C1 120.3(9) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 118.0(9) . . ?
C4 C3 H3 121 . . ?
C2 C3 H3 121 . . ?
C3 C4 C5 120.2(9) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 121.6(8) . . ?
N1 C5 C6 117.0(6) . . ?
C4 C5 C6 121.3(8) . . ?
N2 C6 C5 111.2(6) . . ?
N2 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108 . . ?
N2 C7 C8 113.5(5) . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N3 C8 C9 121.5(7) . . ?
N3 C8 C7 116.2(7) . . ?
C9 C8 C7 122.2(7) . . ?
C10 C9 C8 118.8(8) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 120.4(8) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.3(8) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N3 C12 C11 121.2(7) . . ?
N3 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
N2 C13 C14 109.7(6) . . ?
N2 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
N2 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
O1 C14 C13 108.9(6) . . ?
O1 C14 C15 107.9(6) . . ?
C13 C14 C15 112.6(6) . . ?
O1 C14 H14 109.1 . . ?
C13 C14 H14 109.1 . . ?
C15 C14 H14 109.1 . . ?
N4 C15 C14 109.0(6) . . ?
N4 C15 H15A 109.9 . . ?
C14 C15 H15A 109.9 . . ?
N4 C15 H15B 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N4 C16 C17 110.0(5) . . ?
N4 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
N4 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N5 C17 C18 121.5(6) . . ?
N5 C17 C16 117.5(6) . . ?
C18 C17 C16 120.9(6) . . ?
C17 C18 C19 119.8(7) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 118.7(7) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 118.3(7) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
N5 C21 C20 123.1(7) . . ?
N5 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
O2 C22 O3 125.1(6) . . ?
O2 C22 C23 117.0(6) . . ?
O3 C22 C23 117.9(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 O5 117.9(7) . . ?
O4 C24 C25 121.1(7) . . ?
O5 C24 C25 121.0(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 C27 122.3(11) . . ?
N6 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C28 C27 C26 116.7(13) . . ?
C28 C27 H27 121.6 . . ?
C26 C27 H27 121.6 . . ?
C29 C28 C27 121.6(12) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 119.2(13) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
N6 C30 C29 120.6(11) . . ?
N6 C30 C31 117.2(7) . . ?
C29 C30 C31 122.1(10) . . ?
N7 C31 C30 112.9(7) . . ?
N7 C31 H31A 109 . . ?
C30 C31 H31A 109 . . ?
N7 C31 H31B 109 . . ?
C30 C31 H31B 109 . . ?
H31A C31 H31B 107.8 . . ?
N7 C32 C33 110.6(6) . . ?
N7 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
N7 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
N8 C33 C34 120.9(7) . . ?
N8 C33 C32 116.8(6) . . ?
C34 C33 C32 122.2(7) . . ?
C35 C34 C33 121.1(8) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 118.9(8) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C35 C36 C37 119.4(8) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
N8 C37 C36 121.1(7) . . ?
N8 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
N7 C38 C39 110.8(5) . . ?
N7 C38 H38A 109.5 . . ?
C39 C38 H38A 109.5 . . ?
N7 C38 H38B 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
O6 C39 C40 110.3(5) . . ?
O6 C39 C38 109.5(5) . . ?
C40 C39 C38 111.8(6) . . ?
O6 C39 H39 108.4 . . ?
C40 C39 H39 108.4 . . ?
C38 C39 H39 108.4 . . ?
N9 C40 C39 111.0(5) . . ?
N9 C40 H40A 109.4 . . ?
C39 C40 H40A 109.4 . . ?
N9 C40 H40B 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108 . . ?
N9 C41 C42 112.9(6) . . ?
N9 C41 H41A 109 . . ?
C42 C41 H41A 109 . . ?
N9 C41 H41B 109 . . ?
C42 C41 H41B 109 . . ?
H41A C41 H41B 107.8 . . ?
N10 C42 C43 120.5(8) . . ?
N10 C42 C41 118.5(6) . . ?
C43 C42 C41 120.9(8) . . ?
C42 C43 C44 118.8(10) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
C45 C44 C43 120.5(10) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 119.1(11) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
N10 C46 C45 120.8(10) . . ?
N10 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
O8 C47 O7 127.4(6) . . ?
O8 C47 C48 117.6(6) . . ?
O7 C47 C48 115.0(7) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C1 N1 C5 118.7(7) . . ?
C1 N1 Zn1 124.6(6) . . ?
C5 N1 Zn1 116.6(5) . . ?
C6 N2 C7 112.5(6) . . ?
C6 N2 C13 114.7(6) . . ?
C7 N2 C13 113.3(6) . . ?
C6 N2 Zn1 106.4(4) . . ?
C7 N2 Zn1 106.3(4) . . ?
C13 N2 Zn1 102.5(4) . . ?
C8 N3 C12 118.8(6) . . ?
C8 N3 Zn1 117.4(5) . . ?
C12 N3 Zn1 123.7(5) . . ?
C15 N4 C16 114.4(6) . . ?
C15 N4 Zn2 103.5(4) . . ?
C16 N4 Zn2 108.3(4) . . ?
C15 N4 H4A 110.1 . . ?
C16 N4 H4A 110.1 . . ?
Zn2 N4 H4A 110.1 . . ?
C17 N5 C21 118.5(6) . . ?
C17 N5 Zn2 116.5(5) . . ?
C21 N5 Zn2 124.9(5) . . ?
C26 N6 C30 119.5(8) . . ?
C26 N6 Zn4 123.4(7) . . ?
C30 N6 Zn4 116.9(6) . . ?
C31 N7 C38 114.5(6) . . ?
C31 N7 C32 111.9(6) . . ?
C38 N7 C32 113.6(6) . . ?
C31 N7 Zn4 106.0(5) . . ?
C38 N7 Zn4 103.6(4) . . ?
C32 N7 Zn4 106.2(4) . . ?
C37 N8 C33 118.5(6) . . ?
C37 N8 Zn4 124.2(5) . . ?
C33 N8 Zn4 117.2(5) . . ?
C41 N9 C40 116.6(5) . . ?
C41 N9 Zn3 109.1(4) . . ?
C40 N9 Zn3 104.6(4) . . ?
C41 N9 H9A 108.8 . . ?
C40 N9 H9A 108.8 . . ?
Zn3 N9 H9A 108.8 . . ?
C46 N10 C42 120.2(7) . . ?
C46 N10 Zn3 124.5(6) . . ?
C42 N10 Zn3 115.1(5) . . ?
C14 O1 Zn1 115.9(4) . . ?
C14 O1 Zn2 114.8(4) . . ?
Zn1 O1 Zn2 126.4(2) . . ?
C22 O2 Zn1 132.7(4) . . ?
C22 O3 Zn2 136.4(4) . . ?
C24 O4 Zn2 100.6(4) . . ?
C24 O5 Zn3 129.9(5) . . ?
C24 O5 Zn2 84.6(4) . . ?
Zn3 O5 Zn2 137.7(2) . . ?
C39 O6 Zn4 117.6(4) . . ?
C39 O6 Zn3 116.0(4) . . ?
Zn4 O6 Zn3 126.4(2) . . ?
C47 O7 Zn3 136.9(5) . . ?
C47 O8 Zn4 130.7(4) . . ?
H9B O9A H9C 107.9 . . ?
H9D O9B H9E 101.7 . . ?
O4A Cl1 O4D 112.5(5) . . ?
O4A Cl1 O4C 106.9(7) . . ?
O4D Cl1 O4C 106.7(6) . . ?
O4A Cl1 O4B 110.2(4) . . ?
O4D Cl1 O4B 113.3(4) . . ?
O4C Cl1 O4B 106.9(6) . . ?
O5D Cl2 O5A 111.9(7) . . ?
O5D Cl2 O5B 114.7(8) . . ?
O5A Cl2 O5B 112.3(5) . . ?
O5D Cl2 O5C 115.2(11) . . ?
O5A Cl2 O5C 100.3(6) . . ?
O5B Cl2 O5C 101.1(6) . . ?
O6D Cl3 O6H 169(3) . . ?
O6D Cl3 O6A 127.4(17) . . ?
O6H Cl3 O6A 41.6(16) . . ?
O6D Cl3 O6F 58.9(13) . . ?
O6H Cl3 O6F 124.5(14) . . ?
O6A Cl3 O6F 117.4(14) . . ?
O6D Cl3 O6G 68.5(13) . . ?
O6H Cl3 O6G 116.1(12) . . ?
O6A Cl3 O6G 130.0(14) . . ?
O6F Cl3 O6G 110.6(9) . . ?
O6D Cl3 O6B 112.6(14) . . ?
O6H Cl3 O6B 74.5(15) . . ?
O6A Cl3 O6B 107.4(13) . . ?
O6F Cl3 O6B 127.3(13) . . ?
O6G Cl3 O6B 45.6(9) . . ?
O6D Cl3 O6C 106.5(14) . . ?
O6H Cl3 O6C 80.9(19) . . ?
O6A Cl3 O6C 103.2(13) . . ?
O6F Cl3 O6C 51.1(11) . . ?
O6G Cl3 O6C 117.5(14) . . ?
O6B Cl3 O6C 94.1(11) . . ?
O6D Cl3 O6E 65.0(12) . . ?
O6H Cl3 O6E 104.0(19) . . ?
O6A Cl3 O6E 64.5(15) . . ?
O6F Cl3 O6E 99.7(11) . . ?
O6G Cl3 O6E 95.3(11) . . ?
O6B Cl3 O6E 124.6(11) . . ?
O6C Cl3 O6E 141.1(13) . . ?
O1 Zn1 O2 101.80(18) . . ?
O1 Zn1 N1 125.4(2) . . ?
O2 Zn1 N1 99.4(2) . . ?
O1 Zn1 N3 112.4(2) . . ?
O2 Zn1 N3 97.8(2) . . ?
N1 Zn1 N3 113.6(2) . . ?
O1 Zn1 N2 82.2(2) . . ?
O2 Zn1 N2 175.9(2) . . ?
N1 Zn1 N2 78.9(2) . . ?
N3 Zn1 N2 79.5(2) . . ?
O1 Zn2 O4 102.2(2) . . ?
O1 Zn2 N5 111.8(2) . . ?
O4 Zn2 N5 142.1(2) . . ?
O1 Zn2 O3 95.14(17) . . ?
O4 Zn2 O3 97.27(19) . . ?
N5 Zn2 O3 95.9(2) . . ?
O1 Zn2 N4 82.0(2) . . ?
O4 Zn2 N4 90.7(2) . . ?
N5 Zn2 N4 78.4(2) . . ?
O3 Zn2 N4 172.0(2) . . ?
O1 Zn2 O5 159.05(19) . . ?
O4 Zn2 O5 56.93(16) . . ?
N5 Zn2 O5 88.74(18) . . ?
O3 Zn2 O5 86.50(16) . . ?
N4 Zn2 O5 98.85(19) . . ?
O6 Zn3 O5 118.87(18) . . ?
O6 Zn3 O7 95.57(18) . . ?
O5 Zn3 O7 97.85(19) . . ?
O6 Zn3 N10 121.8(2) . . ?
O5 Zn3 N10 116.3(2) . . ?
O7 Zn3 N10 93.8(2) . . ?
O6 Zn3 N9 81.81(18) . . ?
O5 Zn3 N9 91.43(19) . . ?
O7 Zn3 N9 170.44(19) . . ?
N10 Zn3 N9 79.9(2) . . ?
O6 Zn4 O8 100.45(18) . . ?
O6 Zn4 N6 116.7(2) . . ?
O8 Zn4 N6 99.7(3) . . ?
O6 Zn4 N8 123.35(19) . . ?
O8 Zn4 N8 101.1(2) . . ?
N6 Zn4 N8 110.3(2) . . ?
O6 Zn4 N7 81.26(18) . . ?
O8 Zn4 N7 178.26(19) . . ?
N6 Zn4 N7 79.2(3) . . ?
N8 Zn4 N7 78.1(2) . . ?

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ah5
_database_code_depnum_ccdc_archive 'CCDC 1495704'
_audit_update_record             
;
2016-09-11 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_date             2016-09-11T13:12:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H54 N14 O18 P2 Zn4, 2(Cl O4)'
_chemical_formula_sum            'C54 H54 Cl2 N14 O26 P2 Zn4'
_chemical_formula_weight         1709.43
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8153(10)
_cell_length_b                   14.3078(18)
_cell_length_c                   14.6939(18)
_cell_angle_alpha                67.511(12)
_cell_angle_beta                 72.975(11)
_cell_angle_gamma                82.475(10)
_cell_volume                     1636.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    3528
_cell_measurement_theta_min      3.503
_cell_measurement_theta_max      26.269
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             868
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.93146
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_orient_matrix_ub_11      -0.0387556
_diffrn_orient_matrix_ub_12      -0.0270329
_diffrn_orient_matrix_ub_13      -0.0180693
_diffrn_orient_matrix_ub_21      0.071745
_diffrn_orient_matrix_ub_22      -0.0024939
_diffrn_orient_matrix_ub_23      -0.0368789
_diffrn_orient_matrix_ub_31      0.020861
_diffrn_orient_matrix_ub_32      -0.046294
_diffrn_orient_matrix_ub_33      0.035342
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_number            12010
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             5756
_reflns_number_gt                4498
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0373P)²+1.1631P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5756
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.08

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8249(5) 0.2769(3) 0.2597(3) 0.0344(10) Uani 1 1 d . . .
H1 H 0.7546 0.3261 0.2796 0.041 Uiso 1 1 calc R . .
C2 C 0.9807(5) 0.2743(4) 0.2608(3) 0.0419(11) Uani 1 1 d . . .
H2 H 1.0177 0.3206 0.2813 0.05 Uiso 1 1 calc R . .
C3 C 1.0809(5) 0.2037(4) 0.2317(3) 0.0435(12) Uani 1 1 d . . .
H3 H 1.19 0.2016 0.2296 0.052 Uiso 1 1 calc R . .
C4 C 1.0233(5) 0.1358(3) 0.2057(3) 0.0387(11) Uani 1 1 d . . .
H4 H 1.0912 0.0846 0.1878 0.046 Uiso 1 1 calc R . .
C5 C 0.8665(5) 0.1423(3) 0.2056(3) 0.0312(9) Uani 1 1 d . . .
C6 C 0.7992(5) 0.0732(3) 0.1712(4) 0.0431(11) Uani 1 1 d . . .
H6A H 0.8293 0.098 0.0956 0.052 Uiso 1 1 calc R . .
H6B H 0.8458 0.0043 0.1963 0.052 Uiso 1 1 calc R . .
C7 C 0.5712(6) -0.0062(3) 0.3114(4) 0.0475(12) Uani 1 1 d . . .
H7A H 0.6565 -0.0209 0.3466 0.057 Uiso 1 1 calc R . .
H7B H 0.5495 -0.0697 0.3059 0.057 Uiso 1 1 calc R . .
C8 C 0.4246(6) 0.0274(3) 0.3746(3) 0.0407(11) Uani 1 1 d . . .
C9 C 0.3238(7) -0.0427(4) 0.4560(4) 0.0594(15) Uani 1 1 d . . .
H9 H 0.3428 -0.1131 0.4698 0.071 Uiso 1 1 calc R . .
C10 C 0.1976(7) -0.0094(5) 0.5156(4) 0.0703(18) Uani 1 1 d . . .
H10 H 0.1267 -0.0568 0.5709 0.084 Uiso 1 1 calc R . .
C11 C 0.1719(7) 0.0919(5) 0.4964(4) 0.0649(16) Uani 1 1 d . . .
H11 H 0.0857 0.116 0.5388 0.078 Uiso 1 1 calc R . .
C12 C 0.2764(6) 0.1585(4) 0.4127(3) 0.0471(12) Uani 1 1 d . . .
H12 H 0.2596 0.2292 0.3978 0.057 Uiso 1 1 calc R . .
C13 C 0.5470(6) 0.0591(3) 0.1377(3) 0.0425(11) Uani 1 1 d . . .
H13A H 0.4365 0.0374 0.1745 0.051 Uiso 1 1 calc R . .
H13B H 0.603 0.0067 0.1105 0.051 Uiso 1 1 calc R . .
C14 C 0.5463(5) 0.1567(3) 0.0521(3) 0.0349(10) Uani 1 1 d . . .
H14 H 0.6577 0.1711 0.0085 0.042 Uiso 1 1 calc R . .
C15 C 0.4441(5) 0.1530(3) -0.0137(3) 0.0375(10) Uani 1 1 d . . .
H15A H 0.4856 0.1002 -0.0435 0.045 Uiso 1 1 calc R . .
H15B H 0.3336 0.1366 0.0281 0.045 Uiso 1 1 calc R . .
C16 C 0.3295(5) 0.2671(3) -0.1497(3) 0.0393(11) Uani 1 1 d . . .
H16A H 0.3165 0.203 -0.1574 0.047 Uiso 1 1 calc R . .
H16B H 0.366 0.3188 -0.219 0.047 Uiso 1 1 calc R . .
C17 C 0.1731(5) 0.3003(3) -0.0956(3) 0.0327(10) Uani 1 1 d . . .
C18 C 0.0317(6) 0.2882(3) -0.1125(3) 0.0424(11) Uani 1 1 d . . .
H18 H 0.03 0.2525 -0.1551 0.051 Uiso 1 1 calc R . .
C19 C -0.1066(6) 0.3284(3) -0.0670(4) 0.0451(12) Uani 1 1 d . . .
H19 H -0.2041 0.3228 -0.0796 0.054 Uiso 1 1 calc R . .
C20 C -0.1020(5) 0.3764(3) -0.0033(3) 0.0403(11) Uani 1 1 d . . .
H20 H -0.1961 0.4045 0.029 0.048 Uiso 1 1 calc R . .
C21 C 0.0417(5) 0.3833(3) 0.0132(3) 0.0336(10) Uani 1 1 d . . .
H21 H 0.044 0.415 0.059 0.04 Uiso 1 1 calc R . .
C22 C 0.2305(6) 0.5063(3) 0.3141(3) 0.0397(11) Uani 1 1 d . . .
C23 C 0.3690(6) 0.5136(4) 0.3384(3) 0.0482(12) Uani 1 1 d . . .
H23 H 0.463 0.48 0.3139 0.058 Uiso 1 1 calc R . .
C24 C 0.3732(7) 0.5680(4) 0.3967(3) 0.0557(14) Uani 1 1 d . . .
H24 H 0.4683 0.571 0.4133 0.067 Uiso 1 1 calc R . .
C25 C 0.2389(9) 0.6179(4) 0.4306(3) 0.0607(16) Uani 1 1 d . . .
C26 C 0.0961(7) 0.6119(4) 0.4121(3) 0.0563(15) Uani 1 1 d . . .
H26 H 0.0034 0.6461 0.4374 0.068 Uiso 1 1 calc R . .
C27 C 0.0926(6) 0.5542(3) 0.3550(3) 0.0450(12) Uani 1 1 d . . .
Cl1 Cl 0.18154(16) -0.13539(9) 0.22243(9) 0.0500(3) Uani 1 1 d . . .
N1 N 0.7689(4) 0.2130(2) 0.2318(2) 0.0292(8) Uani 1 1 d . . .
N2 N 0.6265(4) 0.0686(2) 0.2092(3) 0.0352(8) Uani 1 1 d . . .
N3 N 0.3990(4) 0.1264(3) 0.3530(2) 0.0361(8) Uani 1 1 d . . .
N4 N 0.4488(4) 0.2522(2) -0.0947(2) 0.0311(8) Uani 1 1 d . . .
H4A H 0.5495 0.2637 -0.1398 0.037 Uiso 1 1 calc R . .
N5 N 0.1772(4) 0.3475(2) -0.0324(2) 0.0304(8) Uani 1 1 d . . .
N6 N -0.0620(5) 0.5476(3) 0.3396(3) 0.0560(12) Uani 1 1 d . . .
N7 N 0.2459(10) 0.6835(4) 0.4878(4) 0.0816(18) Uani 1 1 d . . .
O1 O 0.4909(3) 0.23685(19) 0.08883(19) 0.0304(6) Uani 1 1 d . . .
O2 O 0.4766(4) 0.3563(2) 0.2220(2) 0.0406(8) Uani 1 1 d . . .
O3 O 0.3092(3) 0.4189(2) 0.09663(19) 0.0313(6) Uani 1 1 d . . .
O4 O 0.4669(4) 0.5402(2) 0.1185(2) 0.0424(7) Uani 1 1 d . . .
O5 O 0.2266(3) 0.4589(2) 0.2517(2) 0.0394(7) Uani 1 1 d . . .
O6 O -0.0832(4) 0.4829(3) 0.3111(3) 0.0753(12) Uani 1 1 d . . .
O7 O -0.1674(5) 0.6080(3) 0.3584(3) 0.0854(14) Uani 1 1 d . . .
O8 O 0.1216(7) 0.7280(3) 0.5145(3) 0.1040(18) Uani 1 1 d . . .
O9 O 0.3736(8) 0.6884(4) 0.5026(4) 0.1103(19) Uani 1 1 d . . .
O10 O 0.2071(5) -0.0518(3) 0.1278(3) 0.0811(13) Uani 1 1 d . . .
O11 O 0.0225(5) -0.1378(3) 0.2810(3) 0.1062(18) Uani 1 1 d . . .
O12 O 0.2873(8) -0.1344(4) 0.2774(4) 0.138(2) Uani 1 1 d . . .
O13 O 0.2141(4) -0.2269(2) 0.2025(3) 0.0581(9) Uani 1 1 d . . .
P1 P 0.38520(12) 0.44257(7) 0.16362(7) 0.0257(2) Uani 1 1 d . . .
Zn1 Zn 0.54123(5) 0.22170(3) 0.21595(3) 0.02538(13) Uani 1 1 d . . .
Zn2 Zn 0.39790(5) 0.35422(3) -0.00793(3) 0.02471(13) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.331(5) . ?
C1 C2 1.373(6) . ?
C1 H1 0.95 . ?
C2 C3 1.364(6) . ?
C2 H2 0.95 . ?
C3 C4 1.370(6) . ?
C3 H3 0.95 . ?
C4 C5 1.374(6) . ?
C4 H4 0.95 . ?
C5 N1 1.337(5) . ?
C5 C6 1.515(6) . ?
C6 N2 1.461(5) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 N2 1.454(5) . ?
C7 C8 1.497(6) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 N3 1.332(6) . ?
C8 C9 1.385(7) . ?
C9 C10 1.357(8) . ?
C9 H9 0.95 . ?
C10 C11 1.368(8) . ?
C10 H10 0.95 . ?
C11 C12 1.393(7) . ?
C11 H11 0.95 . ?
C12 N3 1.331(5) . ?
C12 H12 0.95 . ?
C13 N2 1.476(5) . ?
C13 C14 1.480(6) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 O1 1.421(4) . ?
C14 C15 1.520(5) . ?
C14 H14 1 . ?
C15 N4 1.459(5) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 N4 1.454(5) . ?
C16 C17 1.495(6) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 N5 1.351(5) . ?
C17 C18 1.385(6) . ?
C18 C19 1.378(6) . ?
C18 H18 0.95 . ?
C19 C20 1.369(6) . ?
C19 H19 0.95 . ?
C20 C21 1.380(6) . ?
C20 H20 0.95 . ?
C21 N5 1.331(5) . ?
C21 H21 0.95 . ?
C22 O5 1.343(5) . ?
C22 C23 1.395(7) . ?
C22 C27 1.406(6) . ?
C23 C24 1.369(6) . ?
C23 H23 0.95 . ?
C24 C25 1.365(7) . ?
C24 H24 0.95 . ?
C25 C26 1.383(8) . ?
C25 N7 1.497(7) . ?
C26 C27 1.392(7) . ?
C26 H26 0.95 . ?
C27 N6 1.466(7) . ?
Cl1 O12 1.406(5) . ?
Cl1 O11 1.411(4) . ?
Cl1 O13 1.423(3) . ?
Cl1 O10 1.425(3) . ?
N1 Zn1 2.070(3) . ?
N2 Zn1 2.251(3) . ?
N3 Zn1 2.087(4) . ?
N4 Zn2 2.208(3) . ?
N4 H4A 0.93 . ?
N5 Zn2 2.100(3) . ?
N6 O6 1.206(5) . ?
N6 O7 1.228(5) . ?
N7 O9 1.223(8) . ?
N7 O8 1.231(7) . ?
O1 Zn1 1.971(2) . ?
O1 Zn2 2.002(2) . ?
O2 P1 1.497(3) . ?
O2 Zn1 1.963(3) . ?
O3 P1 1.495(3) . ?
O3 Zn2 2.005(2) . ?
O4 P1 1.479(3) . ?
O4 Zn2 1.949(3) 2_665 ?
O5 P1 1.664(3) . ?
Zn2 O4 1.949(3) 2_665 ?

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
N1 C1 C2 122.4(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.0(4) . . ?
N1 C5 C6 117.5(3) . . ?
C4 C5 C6 121.5(4) . . ?
N2 C6 C5 111.7(3) . . ?
N2 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108 . . ?
N2 C7 C8 113.2(3) . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
N3 C8 C9 121.5(5) . . ?
N3 C8 C7 117.7(4) . . ?
C9 C8 C7 120.8(5) . . ?
C10 C9 C8 119.0(5) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 117.8(5) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 H11 121.1 . . ?
N3 C12 C11 122.1(5) . . ?
N3 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
N2 C13 C14 110.7(3) . . ?
N2 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
O1 C14 C13 110.9(3) . . ?
O1 C14 C15 109.3(3) . . ?
C13 C14 C15 111.5(3) . . ?
O1 C14 H14 108.3 . . ?
C13 C14 H14 108.3 . . ?
C15 C14 H14 108.3 . . ?
N4 C15 C14 107.6(3) . . ?
N4 C15 H15A 110.2 . . ?
C14 C15 H15A 110.2 . . ?
N4 C15 H15B 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
N4 C16 C17 111.7(3) . . ?
N4 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
N4 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
N5 C17 C18 121.3(4) . . ?
N5 C17 C16 116.4(4) . . ?
C18 C17 C16 122.2(4) . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 118.8(4) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
N5 C21 C20 122.7(4) . . ?
N5 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
O5 C22 C23 122.7(4) . . ?
O5 C22 C27 120.0(4) . . ?
C23 C22 C27 117.3(4) . . ?
C24 C23 C22 121.8(5) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C23 119.2(5) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 122.4(5) . . ?
C24 C25 N7 119.3(6) . . ?
C26 C25 N7 118.3(6) . . ?
C25 C26 C27 117.8(5) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 H26 121.1 . . ?
C26 C27 C22 121.4(5) . . ?
C26 C27 N6 116.0(4) . . ?
C22 C27 N6 122.5(4) . . ?
O12 Cl1 O11 111.3(3) . . ?
O12 Cl1 O13 106.4(3) . . ?
O11 Cl1 O13 107.5(3) . . ?
O12 Cl1 O10 110.9(3) . . ?
O11 Cl1 O10 111.4(2) . . ?
O13 Cl1 O10 109.0(2) . . ?
C1 N1 C5 119.2(3) . . ?
C1 N1 Zn1 124.0(3) . . ?
C5 N1 Zn1 116.7(3) . . ?
C7 N2 C6 113.7(3) . . ?
C7 N2 C13 111.6(3) . . ?
C6 N2 C13 113.9(3) . . ?
C7 N2 Zn1 107.6(3) . . ?
C6 N2 Zn1 106.3(3) . . ?
C13 N2 Zn1 102.8(2) . . ?
C12 N3 C8 119.2(4) . . ?
C12 N3 Zn1 123.9(3) . . ?
C8 N3 Zn1 116.5(3) . . ?
C16 N4 C15 113.6(3) . . ?
C16 N4 Zn2 110.0(2) . . ?
C15 N4 Zn2 101.9(2) . . ?
C16 N4 H4A 110.4 . . ?
C15 N4 H4A 110.4 . . ?
Zn2 N4 H4A 110.4 . . ?
C21 N5 C17 118.6(3) . . ?
C21 N5 Zn2 124.1(3) . . ?
C17 N5 Zn2 117.3(3) . . ?
O6 N6 O7 122.2(5) . . ?
O6 N6 C27 119.8(4) . . ?
O7 N6 C27 118.0(5) . . ?
O9 N7 O8 126.5(6) . . ?
O9 N7 C25 117.3(6) . . ?
O8 N7 C25 116.2(7) . . ?
C14 O1 Zn1 115.4(2) . . ?
C14 O1 Zn2 113.3(2) . . ?
Zn1 O1 Zn2 130.80(13) . . ?
P1 O2 Zn1 132.80(17) . . ?
P1 O3 Zn2 131.15(16) . . ?
P1 O4 Zn2 153.58(19) . 2_665 ?
C22 O5 P1 123.4(3) . . ?
O4 P1 O3 116.20(17) . . ?
O4 P1 O2 113.59(19) . . ?
O3 P1 O2 114.82(16) . . ?
O4 P1 O5 104.02(16) . . ?
O3 P1 O5 101.15(15) . . ?
O2 P1 O5 104.78(16) . . ?
O2 Zn1 O1 100.29(11) . . ?
O2 Zn1 N1 99.43(13) . . ?
O1 Zn1 N1 124.47(12) . . ?
O2 Zn1 N3 102.37(14) . . ?
O1 Zn1 N3 117.41(12) . . ?
N1 Zn1 N3 107.99(12) . . ?
O2 Zn1 N2 177.36(12) . . ?
O1 Zn1 N2 81.14(11) . . ?
N1 Zn1 N2 77.94(13) . . ?
N3 Zn1 N2 78.79(14) . . ?
O4 Zn2 O1 120.79(12) 2_665 . ?
O4 Zn2 O3 102.11(12) 2_665 . ?
O1 Zn2 O3 92.55(10) . . ?
O4 Zn2 N5 113.42(13) 2_665 . ?
O1 Zn2 N5 122.27(12) . . ?
O3 Zn2 N5 94.38(12) . . ?
O4 Zn2 N4 93.02(12) 2_665 . ?
O1 Zn2 N4 81.44(11) . . ?
O3 Zn2 N4 164.71(12) . . ?
N5 Zn2 N4 77.32(12) . . ?

# END of CIF
