# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_x1
_audit_block_doi                 10.5517/cc14gy6r
_database_code_depnum_ccdc_archive 'CCDC 1057044'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H60 Cl4 Mn O4 P4 Zn'
_chemical_formula_weight         1375.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   20.7414(14)
_cell_length_b                   32.981(2)
_cell_length_c                   9.7539(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6672.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3570
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2828
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8827
_exptl_absorpt_correction_T_max  0.9046
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9887
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         27.53
_reflns_number_total             3570
_reflns_number_gt                3463
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2sigma(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)+(0.0325P)²+3.0996P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00138(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.063(11)
_refine_ls_number_reflns         3570
_refine_ls_number_parameters     196
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.5000 0.0000 0.59190(3) 0.02787(9) Uani 0.50 2 d SP . .
Mn1 Mn 0.5000 0.0000 0.59190(3) 0.02787(9) Uani 0.50 2 d SP . .
P2 P 0.41613(2) 0.070260(14) 0.77196(5) 0.03694(12) Uani 1 1 d . . .
O1 O 0.46364(7) 0.03854(5) 0.72698(18) 0.0506(4) Uani 1 1 d . . .
Cl1 Cl 0.57582(3) 0.03105(2) 0.47228(7) 0.06468(18) Uani 1 1 d . . .
C1 C 0.42378(10) 0.11591(6) 0.6728(2) 0.0433(4) Uani 1 1 d . . .
C2 C 0.48211(12) 0.12414(7) 0.6084(3) 0.0539(5) Uani 1 1 d . . .
H2 H 0.5170 0.1067 0.6195 0.065 Uiso 1 1 calc R . .
C3 C 0.48791(15) 0.15850(9) 0.5277(3) 0.0658(7) Uani 1 1 d . . .
H3 H 0.5270 0.1641 0.4848 0.079 Uiso 1 1 calc R . .
C4 C 0.43710(17) 0.18433(8) 0.5101(3) 0.0678(8) Uani 1 1 d . . .
H4 H 0.4415 0.2069 0.4539 0.081 Uiso 1 1 calc R . .
C5 C 0.37967(15) 0.17711(8) 0.5751(4) 0.0714(8) Uani 1 1 d . . .
H5 H 0.3456 0.1952 0.5650 0.086 Uiso 1 1 calc R . .
C6 C 0.37232(12) 0.14262(7) 0.6563(3) 0.0593(6) Uani 1 1 d . . .
H6 H 0.3332 0.1375 0.6994 0.071 Uiso 1 1 calc R . .
C7 C 0.33354(10) 0.05460(6) 0.7556(2) 0.0401(4) Uani 1 1 d . . .
C8 C 0.30696(12) 0.05091(8) 0.6261(2) 0.0527(5) Uani 1 1 d . . .
H8 H 0.3319 0.0564 0.5491 0.063 Uiso 1 1 calc R . .
C9 C 0.24300(12) 0.03906(8) 0.6108(3) 0.0608(6) Uani 1 1 d . . .
H9 H 0.2250 0.0373 0.5237 0.073 Uiso 1 1 calc R . .
C10 C 0.20650(12) 0.03000(8) 0.7238(4) 0.0643(7) Uani 1 1 d . . .
H10 H 0.1638 0.0219 0.7133 0.077 Uiso 1 1 calc R . .
C11 C 0.23267(13) 0.03283(9) 0.8516(4) 0.0704(7) Uani 1 1 d . . .
H11 H 0.2078 0.0264 0.9279 0.084 Uiso 1 1 calc R . .
C12 C 0.29629(12) 0.04529(8) 0.8689(3) 0.0576(6) Uani 1 1 d . . .
H12 H 0.3137 0.0473 0.9565 0.069 Uiso 1 1 calc R . .
C13 C 0.42991(10) 0.08116(6) 0.9503(2) 0.0443(4) Uani 1 1 d . . .
C14 C 0.40597(16) 0.11482(8) 1.0155(3) 0.0675(7) Uani 1 1 d . . .
H14 H 0.3833 0.1342 0.9659 0.081 Uiso 1 1 calc R . .
C15 C 0.4155(2) 0.11993(10) 1.1550(4) 0.0847(10) Uani 1 1 d . . .
H15 H 0.3999 0.1431 1.1980 0.102 Uiso 1 1 calc R . .
C16 C 0.4466(2) 0.09214(12) 1.2283(4) 0.0963(12) Uani 1 1 d . . .
H16 H 0.4523 0.0958 1.3220 0.116 Uiso 1 1 calc R . .
C17 C 0.4700(3) 0.05833(14) 1.1663(5) 0.130(2) Uani 1 1 d . . .
H17 H 0.4898 0.0383 1.2186 0.156 Uiso 1 1 calc R . .
C18 C 0.4645(2) 0.05344(10) 1.0255(4) 0.0967(14) Uani 1 1 d . . .
H18 H 0.4841 0.0315 0.9822 0.116 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9799(15) . ?
Zn1 O1 1.9799(15) 2_655 ?
Zn1 Cl1 2.2098(6) 2_655 ?
Zn1 Cl1 2.2098(6) . ?
P2 O1 1.5027(15) . ?
P2 C7 1.796(2) . ?
P2 C1 1.797(2) . ?
P2 C13 1.799(2) . ?
C1 C2 1.390(3) . ?
C1 C6 1.393(3) . ?
C2 C3 1.385(4) . ?
C3 C4 1.366(4) . ?
C4 C5 1.370(5) . ?
C5 C6 1.395(3) . ?
C7 C12 1.383(3) . ?
C7 C8 1.383(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.370(4) . ?
C10 C11 1.363(5) . ?
C11 C12 1.392(4) . ?
C13 C14 1.372(3) . ?
C13 C18 1.374(4) . ?
C14 C15 1.385(4) . ?
C15 C16 1.329(5) . ?
C16 C17 1.358(6) . ?
C17 C18 1.388(5) . ?

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
O1 Zn1 O1 96.56(10) . 2_655 ?
O1 Zn1 Cl1 112.20(5) . 2_655 ?
O1 Zn1 Cl1 108.96(5) 2_655 2_655 ?
O1 Zn1 Cl1 108.96(5) . . ?
O1 Zn1 Cl1 112.20(5) 2_655 . ?
Cl1 Zn1 Cl1 116.26(4) 2_655 . ?
O1 P2 C7 113.54(9) . . ?
O1 P2 C1 111.61(10) . . ?
C7 P2 C1 106.09(10) . . ?
O1 P2 C13 108.50(10) . . ?
C7 P2 C13 107.14(10) . . ?
C1 P2 C13 109.83(10) . . ?
P2 O1 Zn1 153.00(11) . . ?
C2 C1 C6 119.4(2) . . ?
C2 C1 P2 118.93(18) . . ?
C6 C1 P2 121.62(18) . . ?
C3 C2 C1 119.5(3) . . ?
C4 C3 C2 121.0(3) . . ?
C3 C4 C5 120.3(2) . . ?
C4 C5 C6 120.0(3) . . ?
C1 C6 C5 119.8(3) . . ?
C12 C7 C8 119.2(2) . . ?
C12 C7 P2 121.71(18) . . ?
C8 C7 P2 119.10(17) . . ?
C7 C8 C9 120.2(2) . . ?
C10 C9 C8 120.1(3) . . ?
C11 C10 C9 120.0(2) . . ?
C10 C11 C12 120.6(3) . . ?
C7 C12 C11 119.9(3) . . ?
C14 C13 C18 118.7(3) . . ?
C14 C13 P2 123.5(2) . . ?
C18 C13 P2 117.8(2) . . ?
C13 C14 C15 120.1(3) . . ?
C16 C15 C14 120.9(3) . . ?
C15 C16 C17 120.0(3) . . ?
C16 C17 C18 120.4(4) . . ?
C13 C18 C17 119.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.043
####################################################################### 
# 
# 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_lxl20141102
_database_code_depnum_ccdc_archive 'CCDC 1442330'
_audit_update_record             
;
2015-12-14 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 Cl2 O2 P2 Zn1'
_chemical_formula_weight         692.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   20.718(5)
_cell_length_b                   33.018(5)
_cell_length_c                   9.751(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     6670(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3797
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18771
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         27.55
_reflns_number_total             3797
_reflns_number_gt                3658
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2sigma(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)+(0.0361P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(7)
_refine_ls_number_reflns         3797
_refine_ls_number_parameters     196
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0559
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.87763(9) 0.10732(5) 0.6360(2) 0.0540(4) Uani 1 1 d . . .
H1 H 0.9167 0.1123 0.5922 0.065 Uiso 1 1 calc R . .
C2 C 0.87032(11) 0.07325(6) 0.7174(3) 0.0648(6) Uani 1 1 d . . .
H2 H 0.9046 0.0554 0.7284 0.078 Uiso 1 1 calc R . .
C3 C 0.81252(13) 0.06572(6) 0.7823(2) 0.0645(6) Uani 1 1 d . . .
H3 H 0.8081 0.0430 0.8381 0.077 Uiso 1 1 calc R . .
C4 C 0.76173(12) 0.09142(7) 0.7649(2) 0.0612(5) Uani 1 1 d . . .
H4 H 0.7226 0.0858 0.8077 0.073 Uiso 1 1 calc R . .
C5 C 0.76759(9) 0.12590(6) 0.6840(2) 0.0486(4) Uani 1 1 d . . .
H5 H 0.7326 0.1433 0.6730 0.058 Uiso 1 1 calc R . .
C6 C 0.82578(8) 0.13423(5) 0.61974(17) 0.0391(3) Uani 1 1 d . . .
C7 C 0.94281(9) 0.19883(6) 0.66612(18) 0.0484(4) Uani 1 1 d . . .
H7 H 0.9180 0.1931 0.7432 0.058 Uiso 1 1 calc R . .
C8 C 1.00694(9) 0.21098(7) 0.6808(2) 0.0568(5) Uani 1 1 d . . .
H8 H 1.0250 0.2130 0.7678 0.068 Uiso 1 1 calc R . .
C9 C 1.04345(9) 0.21996(6) 0.5679(3) 0.0589(5) Uani 1 1 d . . .
H9 H 1.0862 0.2280 0.5786 0.071 Uiso 1 1 calc R . .
C10 C 1.01722(10) 0.21721(7) 0.4393(3) 0.0656(6) Uani 1 1 d . . .
H10 H 1.0421 0.2236 0.3629 0.079 Uiso 1 1 calc R . .
C11 C 0.95367(9) 0.20494(6) 0.4229(2) 0.0521(4) Uani 1 1 d . . .
H11 H 0.9360 0.2031 0.3354 0.062 Uiso 1 1 calc R . .
C12 C 0.91633(7) 0.19536(5) 0.53661(17) 0.0363(3) Uani 1 1 d . . .
C13 C 0.84408(12) 0.13518(6) 0.2772(2) 0.0619(5) Uani 1 1 d . . .
H13 H 0.8668 0.1158 0.3269 0.074 Uiso 1 1 calc R . .
C14 C 0.83433(16) 0.13008(8) 0.1370(3) 0.0799(8) Uani 1 1 d . . .
H14 H 0.8497 0.1069 0.0941 0.096 Uiso 1 1 calc R . .
C15 C 0.80341(17) 0.15783(9) 0.0635(3) 0.0912(9) Uani 1 1 d . . .
H15 H 0.7988 0.1545 -0.0307 0.109 Uiso 1 1 calc R . .
C16 C 0.7784(3) 0.19115(11) 0.1266(3) 0.1214(15) Uani 1 1 d . . .
H16 H 0.7567 0.2105 0.0750 0.146 Uiso 1 1 calc R . .
C17 C 0.78499(18) 0.19631(8) 0.2660(3) 0.0900(10) Uani 1 1 d . . .
H17 H 0.7657 0.2184 0.3089 0.108 Uiso 1 1 calc R . .
C18 C 0.82002(8) 0.16892(5) 0.34209(17) 0.0402(3) Uani 1 1 d . . .
Cl1 Cl 0.67407(2) 0.219253(17) 0.81902(5) 0.05917(13) Uani 1 1 d . . .
O4 O 0.78619(6) 0.21149(3) 0.56502(14) 0.0460(3) Uani 1 1 d . . .
P1 P 0.833628(18) 0.179785(11) 0.52009(4) 0.03316(9) Uani 1 1 d . . .
Zn1 Zn 0.7500 0.2500 0.69979(2) 0.03046(7) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.386(3) . ?
C1 C6 1.403(2) . ?
C2 C3 1.377(4) . ?
C3 C4 1.362(3) . ?
C4 C5 1.390(3) . ?
C5 C6 1.386(2) . ?
C6 P1 1.7980(17) . ?
C7 C12 1.382(2) . ?
C7 C8 1.395(3) . ?
C8 C9 1.368(3) . ?
C9 C10 1.370(4) . ?
C10 C11 1.387(3) . ?
C11 C12 1.389(2) . ?
C12 P1 1.7962(17) . ?
C13 C18 1.375(3) . ?
C13 C14 1.393(3) . ?
C14 C15 1.328(4) . ?
C15 C16 1.363(5) . ?
C16 C17 1.377(4) . ?
C17 C18 1.376(3) . ?
C18 P1 1.7946(19) . ?
Cl1 Zn1 2.2038(6) . ?
O4 P1 1.5012(11) . ?
O4 Zn1 1.9764(12) . ?
Zn1 O4 1.9764(12) 14_655 ?
Zn1 Cl1 2.2038(6) 14_655 ?

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
C2 C1 C6 119.69(19) . . ?
C3 C2 C1 120.32(19) . . ?
C4 C3 C2 120.15(18) . . ?
C3 C4 C5 120.9(2) . . ?
C6 C5 C4 119.7(2) . . ?
C5 C6 C1 119.29(17) . . ?
C5 C6 P1 119.27(14) . . ?
C1 C6 P1 121.43(14) . . ?
C12 C7 C8 119.71(17) . . ?
C9 C8 C7 120.44(19) . . ?
C8 C9 C10 120.19(18) . . ?
C9 C10 C11 120.12(19) . . ?
C10 C11 C12 120.20(19) . . ?
C7 C12 C11 119.34(16) . . ?
C7 C12 P1 118.98(13) . . ?
C11 C12 P1 121.67(14) . . ?
C18 C13 C14 119.8(2) . . ?
C15 C14 C13 121.1(2) . . ?
C14 C15 C16 119.8(2) . . ?
C15 C16 C17 120.5(3) . . ?
C18 C17 C16 120.2(3) . . ?
C13 C18 C17 118.40(19) . . ?
C13 C18 P1 123.37(15) . . ?
C17 C18 P1 118.21(15) . . ?
P1 O4 Zn1 153.00(9) . . ?
O4 P1 C18 108.59(8) . . ?
O4 P1 C12 113.50(7) . . ?
C18 P1 C12 107.08(8) . . ?
O4 P1 C6 111.49(8) . . ?
C18 P1 C6 109.95(8) . . ?
C12 P1 C6 106.10(8) . . ?
O4 Zn1 O4 96.65(8) 14_655 . ?
O4 Zn1 Cl1 108.97(4) 14_655 14_655 ?
O4 Zn1 Cl1 112.11(4) . 14_655 ?
O4 Zn1 Cl1 112.11(4) 14_655 . ?
O4 Zn1 Cl1 108.97(4) . . ?
Cl1 Zn1 Cl1 116.32(4) 14_655 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.036
