# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p212121

_audit_creation_date             2012-07-21T09:22:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '4(C21 H18 N2 O9 Zn2), 7(H2 O)'
_chemical_formula_sum            'C84 H86 N8 O43 Zn8'
_chemical_formula_weight         2418.73
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

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

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.7000(2)
_cell_length_b                   11.4517(3)
_cell_length_c                   23.0491(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2296.38(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    20869
_cell_measurement_theta_min      2.037
_cell_measurement_theta_max      25.028
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1230


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

_exptl_absorpt_coefficient_mu    2.154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.5831
_exptl_absorpt_correction_T_max  0.9374
_exptl_special_details           
;
Comment on transmission values: The program SADABS (v2.06) outputs
the ratio of minimum to maximum apparent transmission (0.622087).
We have set T(max) to the expected value, i.e. exp(-r_min*mu) and we
calculate T(min) from the minimum to maximum apparent transmission
given by SADABS.
;
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(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 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.81957E-1
_diffrn_orient_matrix_ub_12      0.167889E-1
_diffrn_orient_matrix_ub_13      0.292533E-1
_diffrn_orient_matrix_ub_21      -0.306838E-1
_diffrn_orient_matrix_ub_22      -0.711507E-1
_diffrn_orient_matrix_ub_23      0.223276E-1
_diffrn_orient_matrix_ub_31      0.745208E-1
_diffrn_orient_matrix_ub_32      -0.477605E-1
_diffrn_orient_matrix_ub_33      -0.229791E-1
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.1354
_diffrn_reflns_number            14994
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.5
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             3983
_reflns_number_gt                2538
_reflns_threshold_expression     >2\s(I)

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

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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 F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0656P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_coef       0.0062(9)
_refine_ls_number_reflns         3983
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1482
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.128

#----------------------------------------------------------------------------#
#                   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
Zn Zn 0.2839 1.4301 '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'
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'

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
Zn1 Zn 0.15229(12) 0.82596(8) 0.72796(4) 0.0329(3) Uani 1 1 d . . .
Zn2 Zn 0.63304(13) 0.79067(9) 0.65885(4) 0.0376(4) Uani 1 1 d . . .
N1 N 0.1464(10) 0.9530(6) 0.6674(3) 0.0411(19) Uani 1 1 d . . .
N2 N 0.1284(10) 1.5557(7) 0.3911(4) 0.044(2) Uani 1 1 d . . .
O1 O 0.5667(9) 0.6014(7) 0.6801(4) 0.058(2) Uani 1 1 d . . .
O2 O 0.4783(8) 0.6960(6) 0.6063(3) 0.058(2) Uani 1 1 d . . .
O3 O 0.1696(8) 0.6584(5) 0.7159(3) 0.0498(18) Uani 1 1 d . . .
O4 O 0.1044(9) 0.6651(7) 0.6237(3) 0.065(2) Uani 1 1 d . . .
O5 O 0.6915(7) 0.3467(6) 0.7098(3) 0.0407(18) Uani 1 1 d . . .
O6 O 0.5371(7) 0.3509(5) 0.7850(3) 0.0410(17) Uani 1 1 d . . .
O7 O 0.1829(7) 0.3148(6) 0.7880(3) 0.0476(18) Uani 1 1 d . . .
O8 O 0.0231(7) 0.3787(6) 0.7230(3) 0.0395(17) Uani 1 1 d . . .
O81 O 0.8080(7) 0.7167(6) 0.6012(3) 0.053(2) Uani 1 1 d . . .
H81A H 0.8063 0.7252 0.5645 0.08 Uiso 1 1 d R . .
H81B H 0.9011 0.7064 0.6112 0.08 Uiso 1 1 d R . .
O91 O 0.8416(9) 0.4518(6) 0.6026(3) 0.063(2) Uani 1 1 d . . .
H91A H 0.8643 0.4271 0.6363 0.095 Uiso 1 1 d R . .
H91B H 0.8046 0.5201 0.6062 0.095 Uiso 1 1 d R . .
O92 O 0.2854(14) 0.7261(9) 0.5136(4) 0.087(4) Uani 0.75 1 d P . .
H92A H 0.3675 0.7199 0.5334 0.131 Uiso 0.75 1 d PR . .
H92B H 0.2058 0.7223 0.5349 0.131 Uiso 0.75 1 d PR . .
C1 C 0.4528(11) 0.3875(9) 0.6269(4) 0.044(3) Uani 1 1 d . . .
H1A H 0.5629 0.3951 0.6214 0.053 Uiso 1 1 calc R . .
H1B H 0.4143 0.3293 0.6 0.053 Uiso 1 1 calc R . .
C2 C 0.3743(12) 0.5030(7) 0.6169(4) 0.039(2) Uani 1 1 d . . .
H2B H 0.3447 0.5121 0.5762 0.047 Uiso 1 1 calc R . .
C3 C 0.2321(10) 0.4965(7) 0.6562(4) 0.032(2) Uani 1 1 d . . .
H3A H 0.1548 0.4485 0.6366 0.039 Uiso 1 1 calc R . .
C4 C 0.2856(10) 0.4301(8) 0.7108(4) 0.031(2) Uani 1 1 d . . .
H4A H 0.3302 0.4877 0.7374 0.037 Uiso 1 1 calc R . .
C5 C 0.4168(10) 0.3514(9) 0.6900(4) 0.037(3) Uani 1 1 d . . .
H5A H 0.3778 0.2711 0.689 0.045 Uiso 1 1 calc R . .
C6 C 0.4843(13) 0.6041(9) 0.6366(5) 0.045(3) Uani 1 1 d . . .
C7 C 0.1648(11) 0.6161(8) 0.6652(5) 0.040(2) Uani 1 1 d . . .
C8 C 0.1568(12) 0.3709(7) 0.7425(4) 0.033(2) Uani 1 1 d . . .
C9 C 0.5574(11) 0.3530(8) 0.7298(5) 0.037(2) Uani 1 1 d . . .
C11 C 0.1844(14) 0.9384(9) 0.6129(5) 0.065(4) Uani 1 1 d . . .
H11A H 0.2207 0.8655 0.6016 0.079 Uiso 1 1 calc R . .
C12 C 0.1739(15) 1.0261(11) 0.5703(5) 0.071(4) Uani 1 1 d . . .
H12A H 0.2026 1.0114 0.5321 0.085 Uiso 1 1 calc R . .
C13 C 0.1202(12) 1.1339(8) 0.5867(5) 0.044(3) Uani 1 1 d . . .
C14 C 0.0796(13) 1.1518(9) 0.6433(5) 0.059(3) Uani 1 1 d . . .
H14A H 0.0427 1.224 0.6554 0.071 Uiso 1 1 calc R . .
C15 C 0.0944(12) 1.0600(9) 0.6826(5) 0.052(3) Uani 1 1 d . . .
H15A H 0.0673 1.0729 0.7211 0.063 Uiso 1 1 calc R . .
C16 C 0.0976(15) 1.2399(11) 0.5464(5) 0.075(4) Uani 1 1 d . . .
H16A H 0.0397 1.3023 0.5602 0.09 Uiso 1 1 calc R . .
C17 C 0.1514(14) 1.2469(10) 0.4975(5) 0.063(3) Uani 1 1 d . . .
H17A H 0.2042 1.1832 0.4824 0.075 Uiso 1 1 calc R . .
C18 C 0.1355(15) 1.3526(8) 0.4616(5) 0.052(3) Uani 1 1 d . . .
C19 C 0.1958(15) 1.3513(9) 0.4060(6) 0.073(4) Uani 1 1 d . . .
H19A H 0.2424 1.2844 0.3914 0.088 Uiso 1 1 calc R . .
C20 C 0.1855(15) 1.4510(10) 0.3724(5) 0.064(3) Uani 1 1 d . . .
H20A H 0.2201 1.4466 0.3343 0.077 Uiso 1 1 calc R . .
C21 C 0.0723(14) 1.5538(12) 0.4469(5) 0.065(4) Uani 1 1 d . . .
H21A H 0.0291 1.6224 0.461 0.078 Uiso 1 1 calc R . .
C22 C 0.0747(14) 1.4575(12) 0.4840(5) 0.072(4) Uani 1 1 d . . .
H22A H 0.0378 1.4622 0.5218 0.087 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0275(6) 0.0366(6) 0.0346(6) 0.0017(5) -0.0007(5) 0.0022(5)
Zn2 0.0320(7) 0.0433(7) 0.0375(7) 0.0020(5) -0.0010(6) -0.0010(5)
N1 0.037(5) 0.051(5) 0.035(5) 0.003(4) 0.010(5) 0.006(4)
N2 0.035(5) 0.048(5) 0.048(6) 0.007(4) -0.020(5) 0.002(5)
O1 0.050(5) 0.064(5) 0.061(6) 0.006(4) 0.001(4) -0.013(4)
O2 0.062(5) 0.039(4) 0.075(6) 0.015(4) 0.001(4) -0.006(4)
O3 0.051(5) 0.045(4) 0.054(5) -0.006(4) 0.003(4) 0.002(4)
O4 0.062(6) 0.071(5) 0.063(5) 0.012(4) -0.003(4) 0.033(4)
O5 0.020(4) 0.066(5) 0.036(4) 0.000(4) 0.006(3) -0.002(3)
O6 0.031(4) 0.053(4) 0.040(4) -0.003(4) -0.007(3) 0.004(3)
O7 0.034(4) 0.065(5) 0.044(4) 0.008(4) -0.005(3) -0.012(3)
O8 0.023(4) 0.054(4) 0.041(4) 0.006(4) -0.002(4) -0.002(3)
O81 0.042(4) 0.083(5) 0.035(4) -0.006(4) -0.002(3) 0.016(4)
O91 0.070(6) 0.063(4) 0.056(5) 0.003(4) 0.015(5) -0.003(5)
O92 0.110(10) 0.111(10) 0.040(6) -0.004(6) -0.011(6) -0.014(8)
C1 0.033(6) 0.060(7) 0.039(7) -0.011(6) -0.007(5) 0.009(5)
C2 0.037(6) 0.043(5) 0.038(6) -0.004(5) -0.003(5) -0.003(5)
C3 0.020(5) 0.035(5) 0.042(6) 0.001(5) -0.006(5) 0.003(4)
C4 0.024(5) 0.044(6) 0.025(5) 0.001(5) 0.003(4) 0.002(4)
C5 0.033(6) 0.045(6) 0.034(6) -0.011(5) -0.012(5) 0.000(4)
C6 0.044(7) 0.041(7) 0.051(8) -0.004(6) 0.016(6) 0.004(5)
C7 0.021(5) 0.044(6) 0.054(7) 0.010(6) 0.012(6) 0.004(5)
C8 0.049(7) 0.026(5) 0.023(5) -0.003(4) -0.004(5) -0.007(5)
C9 0.043(6) 0.031(6) 0.035(6) -0.005(5) -0.002(6) -0.001(4)
C11 0.076(10) 0.044(6) 0.076(9) 0.020(7) 0.015(8) 0.024(6)
C12 0.076(10) 0.098(10) 0.039(7) 0.017(7) 0.020(7) 0.005(8)
C13 0.041(7) 0.028(6) 0.065(8) 0.018(5) 0.001(6) -0.002(5)
C14 0.078(9) 0.040(7) 0.060(8) 0.013(6) -0.003(7) 0.004(6)
C15 0.063(8) 0.049(7) 0.045(7) -0.004(6) 0.003(6) 0.008(5)
C16 0.062(9) 0.087(10) 0.076(9) 0.024(8) 0.014(7) -0.014(7)
C17 0.062(9) 0.072(8) 0.055(7) 0.005(6) -0.011(8) -0.008(8)
C18 0.063(8) 0.037(6) 0.058(8) 0.011(6) -0.004(7) -0.004(6)
C19 0.106(12) 0.047(7) 0.067(8) 0.015(7) -0.008(8) 0.000(7)
C20 0.081(10) 0.071(8) 0.039(7) 0.017(7) 0.008(7) 0.006(7)
C21 0.050(8) 0.089(10) 0.056(9) -0.005(8) -0.003(7) 0.012(7)
C22 0.081(10) 0.084(10) 0.052(8) 0.037(8) -0.013(7) 0.006(7)


#----------------------------------------------------------------------------#
#                   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
Zn1 O3 1.945(6) . ?
Zn1 O5 1.990(6) 4_656 ?
Zn1 O8 1.992(6) 4_556 ?
Zn1 N1 2.017(7) . ?
Zn2 O7 2.036(6) 4_656 ?
Zn2 O6 2.084(7) 4_656 ?
Zn2 N2 2.104(8) 3_576 ?
Zn2 O2 2.111(7) . ?
Zn2 O81 2.191(6) . ?
Zn2 O1 2.296(7) . ?
Zn2 C6 2.550(11) . ?
N1 C11 1.311(12) . ?
N1 C15 1.351(12) . ?
N2 C20 1.368(13) . ?
N2 C21 1.374(13) . ?
N2 Zn2 2.104(8) 3_476 ?
O1 C6 1.232(12) . ?
O2 C6 1.264(12) . ?
O3 C7 1.266(11) . ?
O4 C7 1.227(11) . ?
O5 C9 1.257(11) . ?
O5 Zn1 1.990(6) 4_646 ?
O6 C9 1.283(11) . ?
O6 Zn2 2.084(7) 4_646 ?
O7 C8 1.250(9) . ?
O7 Zn2 2.036(6) 4_646 ?
O8 C8 1.250(11) . ?
O8 Zn1 1.992(6) 4_546 ?
O81 H81A 0.8506 . ?
O81 H81B 0.8501 . ?
O91 H91A 0.8501 . ?
O91 H91B 0.85 . ?
O92 H92A 0.85 . ?
O92 H92B 0.85 . ?
C1 C2 1.507(12) . ?
C1 C5 1.542(12) . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
C2 C3 1.535(13) . ?
C2 C6 1.569(14) . ?
C2 H2B 0.98 . ?
C3 C7 1.503(12) . ?
C3 C4 1.542(12) . ?
C3 H3A 0.98 . ?
C4 C8 1.499(12) . ?
C4 C5 1.532(12) . ?
C4 H4A 0.98 . ?
C5 C9 1.530(12) . ?
C5 H5A 0.98 . ?
C11 C12 1.407(14) . ?
C11 H11A 0.93 . ?
C12 C13 1.373(14) . ?
C12 H12A 0.93 . ?
C13 C14 1.368(14) . ?
C13 C16 1.540(14) . ?
C14 C15 1.393(13) . ?
C14 H14A 0.93 . ?
C15 H15A 0.93 . ?
C16 C17 1.224(14) . ?
C16 H16A 0.93 . ?
C17 C18 1.472(14) . ?
C17 H17A 0.93 . ?
C18 C19 1.386(15) . ?
C18 C22 1.410(16) . ?
C19 C20 1.381(13) . ?
C19 H19A 0.93 . ?
C20 H20A 0.93 . ?
C21 C22 1.397(15) . ?
C21 H21A 0.93 . ?
C22 H22A 0.93 . ?

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
O3 Zn1 O5 99.7(3) . 4_656 ?
O3 Zn1 O8 116.1(3) . 4_556 ?
O5 Zn1 O8 94.5(2) 4_656 4_556 ?
O3 Zn1 N1 127.9(3) . . ?
O5 Zn1 N1 115.5(3) 4_656 . ?
O8 Zn1 N1 98.9(3) 4_556 . ?
O7 Zn2 O6 98.0(2) 4_656 4_656 ?
O7 Zn2 N2 103.4(3) 4_656 3_576 ?
O6 Zn2 N2 92.9(3) 4_656 3_576 ?
O7 Zn2 O2 156.5(3) 4_656 . ?
O6 Zn2 O2 94.2(3) 4_656 . ?
N2 Zn2 O2 95.9(3) 3_576 . ?
O7 Zn2 O81 82.6(3) 4_656 . ?
O6 Zn2 O81 176.6(3) 4_656 . ?
N2 Zn2 O81 90.3(3) 3_576 . ?
O2 Zn2 O81 84.1(2) . . ?
O7 Zn2 O1 101.4(3) 4_656 . ?
O6 Zn2 O1 90.1(3) 4_656 . ?
N2 Zn2 O1 154.4(3) 3_576 . ?
O2 Zn2 O1 58.5(3) . . ?
O81 Zn2 O1 86.5(3) . . ?
O7 Zn2 C6 129.4(3) 4_656 . ?
O6 Zn2 C6 92.4(3) 4_656 . ?
N2 Zn2 C6 125.5(4) 3_576 . ?
O2 Zn2 C6 29.6(3) . . ?
O81 Zn2 C6 84.7(3) . . ?
O1 Zn2 C6 28.9(3) . . ?
C11 N1 C15 116.6(9) . . ?
C11 N1 Zn1 124.4(7) . . ?
C15 N1 Zn1 118.9(7) . . ?
C20 N2 C21 114.2(9) . . ?
C20 N2 Zn2 123.6(7) . 3_476 ?
C21 N2 Zn2 122.1(8) . 3_476 ?
C6 O1 Zn2 87.1(7) . . ?
C6 O2 Zn2 94.8(7) . . ?
C7 O3 Zn1 120.5(6) . . ?
C9 O5 Zn1 112.1(6) . 4_646 ?
C9 O6 Zn2 136.0(6) . 4_646 ?
C8 O7 Zn2 135.8(7) . 4_646 ?
C8 O8 Zn1 119.2(6) . 4_546 ?
Zn2 O81 H81A 123.1 . . ?
Zn2 O81 H81B 123.4 . . ?
H81A O81 H81B 107.6 . . ?
H91A O91 H91B 107.7 . . ?
H92A O92 H92B 111.7 . . ?
C2 C1 C5 106.7(8) . . ?
C2 C1 H1A 110.4 . . ?
C5 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
C5 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C1 C2 C3 103.5(7) . . ?
C1 C2 C6 109.1(8) . . ?
C3 C2 C6 110.9(7) . . ?
C1 C2 H2B 111 . . ?
C3 C2 H2B 111 . . ?
C6 C2 H2B 111 . . ?
C7 C3 C2 110.5(7) . . ?
C7 C3 C4 117.1(8) . . ?
C2 C3 C4 105.2(7) . . ?
C7 C3 H3A 107.9 . . ?
C2 C3 H3A 107.9 . . ?
C4 C3 H3A 107.9 . . ?
C8 C4 C5 116.4(8) . . ?
C8 C4 C3 113.3(8) . . ?
C5 C4 C3 105.0(7) . . ?
C8 C4 H4A 107.3 . . ?
C5 C4 H4A 107.3 . . ?
C3 C4 H4A 107.3 . . ?
C9 C5 C4 113.6(7) . . ?
C9 C5 C1 113.6(8) . . ?
C4 C5 C1 106.8(8) . . ?
C9 C5 H5A 107.5 . . ?
C4 C5 H5A 107.5 . . ?
C1 C5 H5A 107.5 . . ?
O1 C6 O2 119.7(11) . . ?
O1 C6 C2 124.8(10) . . ?
O2 C6 C2 115.4(10) . . ?
O1 C6 Zn2 64.1(6) . . ?
O2 C6 Zn2 55.6(5) . . ?
C2 C6 Zn2 170.4(8) . . ?
O4 C7 O3 123.9(9) . . ?
O4 C7 C3 118.5(10) . . ?
O3 C7 C3 117.5(9) . . ?
O8 C8 O7 120.4(9) . . ?
O8 C8 C4 119.3(8) . . ?
O7 C8 C4 120.3(9) . . ?
O5 C9 O6 119.4(9) . . ?
O5 C9 C5 121.4(9) . . ?
O6 C9 C5 119.0(8) . . ?
N1 C11 C12 124.2(10) . . ?
N1 C11 H11A 117.9 . . ?
C12 C11 H11A 117.9 . . ?
C13 C12 C11 118.2(10) . . ?
C13 C12 H12A 120.9 . . ?
C11 C12 H12A 120.9 . . ?
C14 C13 C12 119.0(9) . . ?
C14 C13 C16 115.1(9) . . ?
C12 C13 C16 125.9(11) . . ?
C13 C14 C15 118.9(10) . . ?
C13 C14 H14A 120.6 . . ?
C15 C14 H14A 120.6 . . ?
N1 C15 C14 123.2(10) . . ?
N1 C15 H15A 118.4 . . ?
C14 C15 H15A 118.4 . . ?
C17 C16 C13 123.9(13) . . ?
C17 C16 H16A 118 . . ?
C13 C16 H16A 118 . . ?
C16 C17 C18 122.4(13) . . ?
C16 C17 H17A 118.8 . . ?
C18 C17 H17A 118.8 . . ?
C19 C18 C22 119.3(9) . . ?
C19 C18 C17 118.4(10) . . ?
C22 C18 C17 122.0(10) . . ?
C20 C19 C18 119.0(11) . . ?
C20 C19 H19A 120.5 . . ?
C18 C19 H19A 120.5 . . ?
N2 C20 C19 124.9(10) . . ?
N2 C20 H20A 117.6 . . ?
C19 C20 H20A 117.6 . . ?
N2 C21 C22 125.4(12) . . ?
N2 C21 H21A 117.3 . . ?
C22 C21 H21A 117.3 . . ?
C21 C22 C18 117.0(11) . . ?
C21 C22 H22A 121.5 . . ?
C18 C22 H22A 121.5 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 943533'