# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_2aprcm
_database_code_depnum_ccdc_archive 'CCDC 1041303'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 Cd N10 O2, 2(N O3)'
_chemical_formula_sum            'C22 H22 Cd N12 O8'
_chemical_formula_weight         694.92

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_HALL  '-P 2ybc'

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

_cell_length_a                   8.6147(6)
_cell_length_b                   16.5484(12)
_cell_length_c                   9.3691(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.617(1)
_cell_angle_gamma                90.00
_cell_volume                     1332.99(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2368
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.27


_exptl_crystal_description       Block
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7388
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2604
_reflns_number_gt                2096
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0721P)²+5.9857P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2604
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1604
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001

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 0.3241(6) 0.1782(3) 0.5005(6) 0.0206(11) Uani 1 1 d . . .
H1 H 0.4106 0.2075 0.4695 0.025 Uiso 1 1 calc R . .
C2 C 0.1697(6) 0.0814(3) 0.5510(6) 0.0201(11) Uani 1 1 d . . .
H2 H 0.1288 0.0285 0.5604 0.024 Uiso 1 1 calc R . .
C3 C 0.0985(6) 0.1501(3) 0.5905(6) 0.0214(11) Uani 1 1 d . . .
H3 H 0.0014 0.1544 0.6325 0.026 Uiso 1 1 calc R . .
C4 C 0.1741(6) 0.2967(3) 0.5795(6) 0.0185(11) Uani 1 1 d . . .
C5 C 0.0763(6) 0.3223(3) 0.6831(6) 0.0215(11) Uani 1 1 d . . .
H5 H 0.0234 0.2847 0.7393 0.026 Uiso 1 1 calc R . .
C6 C 0.0594(6) 0.4041(3) 0.7008(5) 0.0188(11) Uani 1 1 d . . .
H6 H -0.0074 0.4242 0.7695 0.023 Uiso 1 1 calc R . .
C7 C 0.1405(6) 0.4578(3) 0.6176(6) 0.0217(11) Uani 1 1 d . . .
H7 H 0.1316 0.5147 0.6284 0.026 Uiso 1 1 calc R . .
C8 C 0.2342(6) 0.4243(3) 0.5190(5) 0.0179(10) Uani 1 1 d . . .
C9 C 0.4032(6) 0.4469(3) 0.3164(6) 0.0207(11) Uani 1 1 d . . .
H9 H 0.4237 0.3917 0.2970 0.025 Uiso 1 1 calc R . .
C10 C 0.3168(7) 0.5575(3) 0.4179(6) 0.0246(12) Uani 1 1 d . . .
H10 H 0.2657 0.5935 0.4784 0.030 Uiso 1 1 calc R . .
C11 C 0.4039(6) 0.5773(3) 0.3082(6) 0.0215(11) Uani 1 1 d . . .
H11 H 0.4274 0.6308 0.2797 0.026 Uiso 1 1 calc R . .
Cd1 Cd 0.5000 0.0000 0.5000 0.0166(2) Uani 1 2 d S . .
N1 N 0.3105(5) 0.0992(3) 0.4950(5) 0.0193(9) Uani 1 1 d . . .
N2 N 0.1965(5) 0.2129(3) 0.5570(5) 0.0190(9) Uani 1 1 d . . .
N3 N 0.2520(5) 0.3450(3) 0.4983(5) 0.0193(9) Uani 1 1 d . . .
N4 N 0.3170(5) 0.4740(3) 0.4241(5) 0.0188(9) Uani 1 1 d . . .
N5 N 0.4531(5) 0.5079(2) 0.2443(5) 0.0182(10) Uani 1 1 d . . .
N6 N 0.7308(6) 0.2206(3) 0.8407(5) 0.0242(10) Uani 1 1 d . . .
O1 O 0.6956(4) 0.0945(2) 0.5444(4) 0.0232(8) Uani 1 1 d . . .
H100 H 0.7004 0.1249 0.4731 0.035 Uiso 1 1 calc R . .
O2 O 0.8082(5) 0.2732(3) 0.9129(5) 0.0348(10) Uani 1 1 d . . .
O3 O 0.8011(5) 0.1581(2) 0.8016(4) 0.0247(9) Uani 1 1 d . . .
O4 O 0.5908(4) 0.2300(2) 0.8099(5) 0.0316(10) Uani 1 1 d . . .
H1A H 0.730(9) 0.113(5) 0.625(9) 0.05(2) Uiso 1 1 d . . .


_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 N1 1.314(7) . ?
C1 N2 1.375(7) . ?
C2 C3 1.355(8) . ?
C2 N1 1.383(6) . ?
C3 N2 1.387(7) . ?
C4 N3 1.316(7) . ?
C4 C5 1.390(7) . ?
C4 N2 1.418(7) . ?
C5 C6 1.373(8) . ?
C6 C7 1.398(7) . ?
C7 C8 1.380(7) . ?
C8 N3 1.337(7) . ?
C8 N4 1.434(7) . ?
C9 N5 1.303(7) . ?
C9 N4 1.366(7) . ?
C10 C11 1.351(8) . ?
C10 N4 1.382(7) . ?
C11 N5 1.375(7) . ?
Cd1 N1 2.313(4) . ?
Cd1 N1 2.313(4) 3_656 ?
Cd1 O1 2.317(4) . ?
Cd1 O1 2.317(4) 3_656 ?
Cd1 N5 2.353(5) 4_566 ?
Cd1 N5 2.353(5) 2_645 ?
N5 Cd1 2.353(5) 2_655 ?
N6 O4 1.232(6) . ?
N6 O3 1.264(6) . ?
N6 O2 1.266(6) . ?

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 N2 111.0(5) . . ?
C3 C2 N1 110.4(5) . . ?
C2 C3 N2 105.9(4) . . ?
N3 C4 C5 124.9(5) . . ?
N3 C4 N2 115.4(4) . . ?
C5 C4 N2 119.7(5) . . ?
C6 C5 C4 117.2(5) . . ?
C5 C6 C7 119.9(5) . . ?
C8 C7 C6 116.8(5) . . ?
N3 C8 C7 124.7(5) . . ?
N3 C8 N4 114.0(4) . . ?
C7 C8 N4 121.3(5) . . ?
N5 C9 N4 109.9(5) . . ?
C11 C10 N4 106.0(5) . . ?
C10 C11 N5 109.2(5) . . ?
N1 Cd1 N1 180 . 3_656 ?
N1 Cd1 O1 91.66(15) . . ?
N1 Cd1 O1 88.34(15) 3_656 . ?
N1 Cd1 O1 88.34(15) . 3_656 ?
N1 Cd1 O1 91.66(15) 3_656 3_656 ?
O1 Cd1 O1 180.0 . 3_656 ?
N1 Cd1 N5 83.96(16) . 4_566 ?
N1 Cd1 N5 96.04(16) 3_656 4_566 ?
O1 Cd1 N5 91.71(15) . 4_566 ?
O1 Cd1 N5 88.29(15) 3_656 4_566 ?
N1 Cd1 N5 96.04(16) . 2_645 ?
N1 Cd1 N5 83.96(16) 3_656 2_645 ?
O1 Cd1 N5 88.29(15) . 2_645 ?
O1 Cd1 N5 91.71(15) 3_656 2_645 ?
N5 Cd1 N5 180 4_566 2_645 ?
C1 N1 C2 106.0(4) . . ?
C1 N1 Cd1 130.1(3) . . ?
C2 N1 Cd1 118.4(3) . . ?
C1 N2 C3 106.7(4) . . ?
C1 N2 C4 125.8(4) . . ?
C3 N2 C4 127.5(4) . . ?
C4 N3 C8 116.4(5) . . ?
C9 N4 C10 107.3(4) . . ?
C9 N4 C8 125.7(5) . . ?
C10 N4 C8 126.8(4) . . ?
C9 N5 C11 107.5(5) . . ?
C9 N5 Cd1 123.0(3) . 2_655 ?
C11 N5 Cd1 123.1(3) . 2_655 ?
O4 N6 O3 120.9(5) . . ?
O4 N6 O2 120.9(4) . . ?
O3 N6 O2 118.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.182
####################################################################### 
# 
# 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_2junbm
_database_code_depnum_ccdc_archive 'CCDC 1041304'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Cd pyim2 PF6'
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 Cd N12 O2, 2(F6 P), 2(C3 H7 N O)'
_chemical_formula_sum            'C34 H46 Cd F12 N14 O4 P2'
_chemical_formula_weight         1117.19

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_HALL  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5527(12)
_cell_length_b                   26.816(3)
_cell_length_c                   15.4979(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.134(2)
_cell_angle_gamma                90.00
_cell_volume                     4536.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5440
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.52

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25318
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8885
_reflns_number_gt                6772
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0682P)²+6.9878P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8885
_refine_ls_number_parameters     612
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1580
_refine_ls_wR_factor_gt          0.1210
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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 0.6063(4) 0.21518(17) 0.0706(3) 0.0220(10) Uani 1 1 d . . .
H1 H 0.5886 0.2342 0.0177 0.026 Uiso 1 1 calc R . .
C2 C 0.5949(4) 0.18087(16) 0.1924(3) 0.0228(10) Uani 1 1 d . . .
H2 H 0.5662 0.1722 0.2399 0.027 Uiso 1 1 calc R . .
C3 C 0.7000(4) 0.16377(17) 0.1824(3) 0.0207(9) Uani 1 1 d . . .
H3 H 0.7557 0.1416 0.2202 0.025 Uiso 1 1 calc R . .
C4 C 0.8005(4) 0.18087(16) 0.0628(3) 0.0178(9) Uani 1 1 d . . .
C5 C 0.8967(4) 0.14804(18) 0.0979(3) 0.0227(10) Uani 1 1 d . . .
H5 H 0.9037 0.1287 0.1492 0.027 Uiso 1 1 calc R . .
C6 C 0.9829(4) 0.14543(19) 0.0523(3) 0.0274(11) Uani 1 1 d . . .
H6 H 1.0503 0.1244 0.0738 0.033 Uiso 1 1 calc R . .
C7 C 0.9680(4) 0.17381(17) -0.0241(3) 0.0208(10) Uani 1 1 d . . .
H7 H 1.0240 0.1722 -0.0556 0.025 Uiso 1 1 calc R . .
C8 C 0.8679(4) 0.20484(16) -0.0527(3) 0.0187(9) Uani 1 1 d . . .
C9 C 0.8911(4) 0.23053(17) -0.2004(3) 0.0222(10) Uani 1 1 d . . .
H9 H 0.9476 0.2062 -0.2023 0.027 Uiso 1 1 calc R . .
C10 C 0.7668(4) 0.29324(17) -0.2349(3) 0.0224(10) Uani 1 1 d . . .
H10 H 0.7229 0.3205 -0.2661 0.027 Uiso 1 1 calc R . .
C11 C 0.7626(4) 0.27545(17) -0.1543(3) 0.0209(9) Uani 1 1 d . . .
H11 H 0.7149 0.2877 -0.1209 0.025 Uiso 1 1 calc R . .
C12 C 0.0753(4) 0.27659(17) 0.0955(3) 0.0230(10) Uani 1 1 d . . .
H12 H 0.0859 0.2558 0.1456 0.028 Uiso 1 1 calc R . .
C13 C 0.1013(4) 0.31369(18) -0.0193(3) 0.0255(10) Uani 1 1 d . . .
H13 H 0.1350 0.3228 -0.0639 0.031 Uiso 1 1 calc R . .
C14 C -0.0021(4) 0.33370(17) -0.0096(3) 0.0205(9) Uani 1 1 d . . .
H14 H -0.0514 0.3586 -0.0451 0.025 Uiso 1 1 calc R . .
C15 C -0.1146(4) 0.31556(17) 0.1029(3) 0.0207(10) Uani 1 1 d . . .
C16 C -0.2120(4) 0.34669(17) 0.0633(3) 0.0201(9) Uani 1 1 d . . .
H16 H -0.2184 0.3647 0.0106 0.024 Uiso 1 1 calc R . .
C17 C -0.3002(4) 0.34990(17) 0.1058(3) 0.0233(10) Uani 1 1 d . . .
H17 H -0.3687 0.3699 0.0806 0.028 Uiso 1 1 calc R . .
C18 C -0.2876(4) 0.32382(17) 0.1847(3) 0.0203(10) Uani 1 1 d . . .
H18 H -0.3456 0.3258 0.2143 0.024 Uiso 1 1 calc R . .
C19 C -0.1832(4) 0.29425(16) 0.2180(3) 0.0205(9) Uani 1 1 d . . .
C20 C -0.2048(4) 0.27501(17) 0.3695(3) 0.0196(9) Uani 1 1 d . . .
H20 H -0.2592 0.3007 0.3692 0.023 Uiso 1 1 calc R . .
C21 C -0.0848(4) 0.21164(16) 0.4089(3) 0.0202(9) Uani 1 1 d . . .
H21 H -0.0419 0.1849 0.4429 0.024 Uiso 1 1 calc R . .
C22 C -0.0814(4) 0.22559(17) 0.3260(3) 0.0212(9) Uani 1 1 d . . .
H22 H -0.0357 0.2111 0.2931 0.025 Uiso 1 1 calc R . .
C23 C 0.3537(4) 0.12826(17) 0.0505(3) 0.0241(10) Uani 1 1 d . . .
H23 H 0.3965 0.1354 0.0105 0.029 Uiso 1 1 calc R . .
C24 C 0.3175(5) 0.0725(2) 0.1620(4) 0.0373(13) Uani 1 1 d . . .
H24A H 0.3753 0.0762 0.2224 0.056 Uiso 1 1 calc R . .
H24B H 0.2893 0.0386 0.1532 0.056 Uiso 1 1 calc R . .
H24C H 0.2491 0.0943 0.1548 0.056 Uiso 1 1 calc R . .
C25 C 0.4695(5) 0.0510(2) 0.0849(4) 0.0343(12) Uani 1 1 d . . .
H25A H 0.4993 0.0627 0.0375 0.051 Uiso 1 1 calc R . .
H25B H 0.4343 0.0184 0.0693 0.051 Uiso 1 1 calc R . .
H25C H 0.5360 0.0493 0.1415 0.051 Uiso 1 1 calc R . .
C26 C 0.3369(4) 0.35786(18) 0.1387(3) 0.0279(11) Uani 1 1 d . . .
H26 H 0.2941 0.3455 0.1755 0.033 Uiso 1 1 calc R . .
C27 C 0.2277(5) 0.43498(19) 0.1352(4) 0.0358(12) Uani 1 1 d . . .
H27A H 0.1601 0.4412 0.0806 0.054 Uiso 1 1 calc R . .
H27B H 0.2641 0.4661 0.1609 0.054 Uiso 1 1 calc R . .
H27C H 0.1990 0.4177 0.1785 0.054 Uiso 1 1 calc R . .
C28 C 0.3819(5) 0.42460(19) 0.0538(4) 0.0320(12) Uani 1 1 d . . .
H28A H 0.4669 0.4294 0.0883 0.048 Uiso 1 1 calc R . .
H28B H 0.3459 0.4559 0.0291 0.048 Uiso 1 1 calc R . .
H28C H 0.3748 0.4016 0.0049 0.048 Uiso 1 1 calc R . .
C29 C 0.1555(5) 0.4346(2) 0.8409(3) 0.0356(12) Uani 1 1 d . . .
H29 H 0.2188 0.4234 0.8211 0.043 Uiso 1 1 calc R . .
C30 C 0.2467(5) 0.5175(2) 0.8488(4) 0.0428(14) Uani 1 1 d . . .
H30A H 0.2997 0.4999 0.8227 0.064 Uiso 1 1 calc R . .
H30B H 0.2939 0.5304 0.9076 0.064 Uiso 1 1 calc R . .
H30C H 0.2078 0.5446 0.8094 0.064 Uiso 1 1 calc R . .
C31 C 0.0596(5) 0.5039(2) 0.8920(4) 0.0440(14) Uani 1 1 d . . .
H31A H 0.0060 0.4777 0.8978 0.066 Uiso 1 1 calc R . .
H31B H 0.0132 0.5284 0.8496 0.066 Uiso 1 1 calc R . .
H31C H 0.0976 0.5191 0.9505 0.066 Uiso 1 1 calc R . .
C32 C 0.3591(5) 0.5928(2) 0.6556(3) 0.0333(12) Uani 1 1 d . . .
H32 H 0.2811 0.5925 0.6607 0.040 Uiso 1 1 calc R . .
C33 C 0.3203(6) 0.5067(2) 0.6055(5) 0.0579(18) Uani 1 1 d . . .
H33A H 0.2427 0.5140 0.6127 0.087 Uiso 1 1 calc R . .
H33B H 0.3588 0.4796 0.6451 0.087 Uiso 1 1 calc R . .
H33C H 0.3080 0.4974 0.5432 0.087 Uiso 1 1 calc R . .
C34 C 0.5208(6) 0.5465(2) 0.6226(4) 0.0475(15) Uani 1 1 d . . .
H34A H 0.5658 0.5765 0.6452 0.071 Uiso 1 1 calc R . .
H34B H 0.5153 0.5415 0.5601 0.071 Uiso 1 1 calc R . .
H34C H 0.5621 0.5186 0.6586 0.071 Uiso 1 1 calc R . .
Cd1 Cd 0.34253(3) 0.244430(12) 0.08564(2) 0.01990(12) Uani 1 1 d . . .
F1 F 0.5456(3) 0.48261(11) 0.8215(2) 0.0456(8) Uani 1 1 d . . .
F2 F 0.7171(3) 0.43613(12) 0.8844(2) 0.0404(7) Uani 1 1 d . . .
F3 F 0.5562(3) 0.42871(13) 0.9353(2) 0.0475(9) Uani 1 1 d . . .
F4 F 0.5992(3) 0.36657(11) 0.8534(2) 0.0478(9) Uani 1 1 d . . .
F5 F 0.4294(2) 0.41294(10) 0.79192(19) 0.0306(6) Uani 1 1 d . . .
F6 F 0.5909(3) 0.42057(12) 0.74021(19) 0.0408(8) Uani 1 1 d . . .
F7 F 0.6871(3) 0.12888(12) 0.8368(2) 0.0442(8) Uani 1 1 d . . .
F8 F 0.5239(3) 0.14956(12) 0.8798(2) 0.0441(8) Uani 1 1 d . . .
F9 F 0.6531(3) 0.08910(13) 0.9557(2) 0.0430(8) Uani 1 1 d . . .
F10 F 0.4624(3) 0.06877(12) 0.8648(2) 0.0417(8) Uani 1 1 d . . .
F11 F 0.6259(3) 0.04838(11) 0.8230(2) 0.0388(7) Uani 1 1 d . . .
F12 F 0.4966(3) 0.10838(11) 0.74607(19) 0.0417(8) Uani 1 1 d . . .
N1 N 0.5364(3) 0.21311(14) 0.1222(2) 0.0185(8) Uani 1 1 d . . .
N2 N 0.7074(3) 0.18627(14) 0.1038(2) 0.0205(8) Uani 1 1 d . . .
N3 N 0.7847(3) 0.20969(13) -0.0093(2) 0.0191(8) Uani 1 1 d . . .
N4 N 0.8427(3) 0.23572(14) -0.1311(2) 0.0203(8) Uani 1 1 d . . .
N5 N 0.8471(4) 0.26436(14) -0.2636(3) 0.0224(8) Uani 1 1 d . . .
N6 N 0.1491(3) 0.27759(14) 0.0474(2) 0.0200(8) Uani 1 1 d . . .
N7 N -0.0182(3) 0.30908(14) 0.0643(3) 0.0213(8) Uani 1 1 d . . .
N8 N -0.0985(3) 0.28879(14) 0.1771(2) 0.0179(8) Uani 1 1 d . . .
N9 N -0.1594(3) 0.26568(13) 0.3001(2) 0.0176(8) Uani 1 1 d . . .
N10 N -0.1623(3) 0.24347(14) 0.4359(3) 0.0211(8) Uani 1 1 d . . .
N11 N 0.3765(4) 0.08519(15) 0.0944(3) 0.0264(9) Uani 1 1 d . . .
N12 N 0.3184(3) 0.40458(14) 0.1133(3) 0.0245(9) Uani 1 1 d . . .
N13 N 0.1532(4) 0.48332(16) 0.8589(3) 0.0325(10) Uani 1 1 d . . .
N14 N 0.3987(4) 0.55071(17) 0.6287(3) 0.0358(10) Uani 1 1 d . . .
O1 O 0.2791(3) 0.16001(12) 0.0587(2) 0.0269(7) Uani 1 1 d . . .
O2 O 0.4069(3) 0.32857(12) 0.1177(2) 0.0262(7) Uani 1 1 d . . .
O3 O 0.0825(4) 0.40381(15) 0.8481(3) 0.0454(10) Uani 1 1 d . . .
O4 O 0.4174(3) 0.63184(13) 0.6742(2) 0.0329(8) Uani 1 1 d . . .
P1 P 0.57429(11) 0.42462(5) 0.83840(8) 0.0231(3) Uani 1 1 d . . .
P2 P 0.57530(12) 0.09915(5) 0.85077(9) 0.0275(3) Uani 1 1 d . . .


_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 N1 1.310(5) . ?
C1 N2 1.355(6) . ?
C2 C3 1.354(6) . ?
C2 N1 1.381(6) . ?
C3 N2 1.386(5) . ?
C4 N3 1.320(5) . ?
C4 C5 1.382(6) . ?
C4 N2 1.425(5) . ?
C5 C6 1.399(6) . ?
C6 C7 1.370(6) . ?
C7 C8 1.375(6) . ?
C8 N3 1.348(5) . ?
C8 N4 1.419(5) . ?
C9 N5 1.309(6) . ?
C9 N4 1.371(5) . ?
C10 C11 1.353(6) . ?
C10 N5 1.389(6) . ?
C11 N4 1.380(6) . ?
C12 N6 1.304(5) . ?
C12 N7 1.348(6) . ?
C13 C14 1.362(6) . ?
C13 N6 1.391(6) . ?
C14 N7 1.386(5) . ?
C15 N8 1.317(6) . ?
C15 C16 1.373(6) . ?
C15 N7 1.438(5) . ?
C16 C17 1.386(6) . ?
C17 C18 1.375(6) . ?
C18 C19 1.393(6) . ?
C19 N8 1.336(5) . ?
C19 N9 1.432(5) . ?
C20 N10 1.298(6) . ?
C20 N9 1.366(5) . ?
C21 C22 1.352(6) . ?
C21 N10 1.397(6) . ?
C22 N9 1.376(6) . ?
C23 O1 1.248(5) . ?
C23 N11 1.323(6) . ?
C24 N11 1.465(6) . ?
C25 N11 1.456(6) . ?
C26 O2 1.245(6) . ?
C26 N12 1.309(6) . ?
C27 N12 1.453(6) . ?
C28 N12 1.456(6) . ?
C29 O3 1.211(7) . ?
C29 N13 1.339(7) . ?
C30 N13 1.463(7) . ?
C31 N13 1.448(6) . ?
C32 O4 1.227(6) . ?
C32 N14 1.336(7) . ?
C33 N14 1.460(7) . ?
C34 N14 1.448(7) . ?
Cd1 N1 2.283(3) . ?
Cd1 N6 2.295(3) . ?
Cd1 N10 2.325(4) 4_665 ?
Cd1 N5 2.332(4) 4_566 ?
Cd1 O1 2.374(3) . ?
Cd1 O2 2.376(3) . ?
F1 P1 1.594(3) . ?
F2 P1 1.598(3) . ?
F3 P1 1.586(3) . ?
F4 P1 1.586(3) . ?
F5 P1 1.621(3) . ?
F6 P1 1.599(3) . ?
F7 P2 1.592(3) . ?
F8 P2 1.599(3) . ?
F9 P2 1.602(3) . ?
F10 P2 1.612(3) . ?
F11 P2 1.596(3) . ?
F12 P2 1.598(3) . ?
N5 Cd1 2.332(4) 4_665 ?
N10 Cd1 2.325(4) 4_566 ?

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 N2 111.8(4) . . ?
C3 C2 N1 110.3(4) . . ?
C2 C3 N2 105.6(4) . . ?
N3 C4 C5 125.2(4) . . ?
N3 C4 N2 113.7(4) . . ?
C5 C4 N2 121.0(4) . . ?
C4 C5 C6 116.5(4) . . ?
C7 C6 C5 120.0(4) . . ?
C6 C7 C8 117.9(4) . . ?
N3 C8 C7 124.0(4) . . ?
N3 C8 N4 113.0(4) . . ?
C7 C8 N4 122.9(4) . . ?
N5 C9 N4 111.0(4) . . ?
C11 C10 N5 109.2(4) . . ?
C10 C11 N4 106.8(4) . . ?
N6 C12 N7 112.2(4) . . ?
C14 C13 N6 110.0(4) . . ?
C13 C14 N7 105.2(4) . . ?
N8 C15 C16 125.6(4) . . ?
N8 C15 N7 113.0(4) . . ?
C16 C15 N7 121.3(4) . . ?
C15 C16 C17 116.6(4) . . ?
C18 C17 C16 120.8(4) . . ?
C17 C18 C19 116.5(4) . . ?
N8 C19 C18 124.5(4) . . ?
N8 C19 N9 113.9(4) . . ?
C18 C19 N9 121.6(4) . . ?
N10 C20 N9 111.2(4) . . ?
C22 C21 N10 109.7(4) . . ?
C21 C22 N9 105.8(4) . . ?
O1 C23 N11 124.8(4) . . ?
O2 C26 N12 125.5(4) . . ?
O3 C29 N13 125.7(5) . . ?
O4 C32 N14 125.2(5) . . ?
N1 Cd1 N6 178.59(13) . . ?
N1 Cd1 N10 89.98(13) . 4_665 ?
N6 Cd1 N10 89.14(13) . 4_665 ?
N1 Cd1 N5 90.93(13) . 4_566 ?
N6 Cd1 N5 89.92(13) . 4_566 ?
N10 Cd1 N5 177.78(13) 4_665 4_566 ?
N1 Cd1 O1 85.08(12) . . ?
N6 Cd1 O1 96.06(12) . . ?
N10 Cd1 O1 93.00(12) 4_665 . ?
N5 Cd1 O1 89.10(12) 4_566 . ?
N1 Cd1 O2 94.77(12) . . ?
N6 Cd1 O2 84.12(12) . . ?
N10 Cd1 O2 88.83(12) 4_665 . ?
N5 Cd1 O2 89.08(12) 4_566 . ?
O1 Cd1 O2 178.16(11) . . ?
C1 N1 C2 105.5(4) . . ?
C1 N1 Cd1 125.7(3) . . ?
C2 N1 Cd1 127.8(3) . . ?
C1 N2 C3 106.8(4) . . ?
C1 N2 C4 124.9(4) . . ?
C3 N2 C4 128.3(4) . . ?
C4 N3 C8 116.2(4) . . ?
C9 N4 C11 106.6(4) . . ?
C9 N4 C8 126.1(4) . . ?
C11 N4 C8 127.3(4) . . ?
C9 N5 C10 106.4(4) . . ?
C9 N5 Cd1 123.7(3) . 4_665 ?
C10 N5 Cd1 125.4(3) . 4_665 ?
C12 N6 C13 105.3(4) . . ?
C12 N6 Cd1 127.4(3) . . ?
C13 N6 Cd1 125.3(3) . . ?
C12 N7 C14 107.2(4) . . ?
C12 N7 C15 124.6(4) . . ?
C14 N7 C15 128.2(4) . . ?
C15 N8 C19 116.0(4) . . ?
C20 N9 C22 107.3(4) . . ?
C20 N9 C19 126.2(4) . . ?
C22 N9 C19 126.4(4) . . ?
C20 N10 C21 105.9(4) . . ?
C20 N10 Cd1 125.4(3) . 4_566 ?
C21 N10 Cd1 125.2(3) . 4_566 ?
C23 N11 C25 121.8(4) . . ?
C23 N11 C24 120.7(4) . . ?
C25 N11 C24 117.2(4) . . ?
C26 N12 C27 121.7(4) . . ?
C26 N12 C28 118.5(4) . . ?
C27 N12 C28 119.5(4) . . ?
C29 N13 C31 120.9(5) . . ?
C29 N13 C30 121.5(5) . . ?
C31 N13 C30 117.5(4) . . ?
C32 N14 C34 121.8(5) . . ?
C32 N14 C33 120.9(5) . . ?
C34 N14 C33 117.3(5) . . ?
C23 O1 Cd1 119.0(3) . . ?
C26 O2 Cd1 117.9(3) . . ?
F3 P1 F4 90.16(19) . . ?
F3 P1 F1 90.19(19) . . ?
F4 P1 F1 178.42(19) . . ?
F3 P1 F2 90.10(17) . . ?
F4 P1 F2 90.76(17) . . ?
F1 P1 F2 90.77(17) . . ?
F3 P1 F6 179.4(2) . . ?
F4 P1 F6 90.03(19) . . ?
F1 P1 F6 89.60(18) . . ?
F2 P1 F6 90.49(17) . . ?
F3 P1 F5 89.81(16) . . ?
F4 P1 F5 89.22(16) . . ?
F1 P1 F5 89.24(16) . . ?
F2 P1 F5 179.9(2) . . ?
F6 P1 F5 89.59(16) . . ?
F7 P2 F11 90.30(17) . . ?
F7 P2 F12 90.06(18) . . ?
F11 P2 F12 89.69(17) . . ?
F7 P2 F8 90.44(18) . . ?
F11 P2 F8 179.08(19) . . ?
F12 P2 F8 90.86(17) . . ?
F7 P2 F9 90.69(18) . . ?
F11 P2 F9 89.85(17) . . ?
F12 P2 F9 179.1(2) . . ?
F8 P2 F9 89.59(17) . . ?
F7 P2 F10 179.69(19) . . ?
F11 P2 F10 89.39(17) . . ?
F12 P2 F10 89.96(17) . . ?
F8 P2 F10 89.87(18) . . ?
F9 P2 F10 89.28(18) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.089
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.141
####################################################################### 
# 
# 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_6octam
_database_code_depnum_ccdc_archive 'CCDC 1041305'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Zn-pyim2 td'
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H18 N10 Zn,2(F6P)'
_chemical_formula_sum            'C22 H18 F12 N10 P2 Zn'
_chemical_formula_weight         777.77

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.979(5)
_cell_length_b                   10.302(5)
_cell_length_c                   15.743(5)
_cell_angle_alpha                80.924(5)
_cell_angle_beta                 73.374(5)
_cell_angle_gamma                65.235(5)
_cell_volume                     1406.8(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4495
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7947
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5378
_reflns_number_gt                4668
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0314P)²+6.7942P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5378
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.000
_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 0.4137(4) 0.2785(4) 0.6218(3) 0.0171(8) Uani 1 1 d . . .
H1 H 0.4475 0.1970 0.5902 0.021 Uiso 1 1 calc R . .
C2 C 0.4027(5) 0.4743(4) 0.6685(3) 0.0226(9) Uani 1 1 d . . .
H2 H 0.4265 0.5497 0.6751 0.027 Uiso 1 1 calc R . .
C3 C 0.2787(5) 0.4490(5) 0.7148(3) 0.0230(9) Uani 1 1 d . . .
H3 H 0.2009 0.5052 0.7592 0.028 Uiso 1 1 calc R . .
C4 C 0.6313(5) 0.3416(4) 0.5471(3) 0.0177(8) Uani 1 1 d . . .
C5 C 0.7047(5) 0.4314(5) 0.5403(3) 0.0227(9) Uani 1 1 d . . .
H5 H 0.6626 0.5106 0.5751 0.027 Uiso 1 1 calc R . .
C6 C 0.8463(5) 0.3977(5) 0.4783(3) 0.0250(9) Uani 1 1 d . . .
H6 H 0.9008 0.4547 0.4715 0.030 Uiso 1 1 calc R . .
C7 C 0.9043(5) 0.2790(5) 0.4275(3) 0.0225(9) Uani 1 1 d . . .
H7 H 0.9965 0.2553 0.3849 0.027 Uiso 1 1 calc R . .
C8 C 0.8186(5) 0.1978(4) 0.4430(3) 0.0198(8) Uani 1 1 d . . .
C9 C 0.7876(5) 0.0213(5) 0.3682(3) 0.0220(9) Uani 1 1 d . . .
H9 H 0.6822 0.0652 0.3782 0.026 Uiso 1 1 calc R . .
C10 C 1.0234(5) -0.1278(5) 0.3268(3) 0.0227(9) Uani 1 1 d . . .
H10 H 1.1088 -0.2066 0.3024 0.027 Uiso 1 1 calc R . .
C11 C 1.0239(5) -0.0240(5) 0.3695(3) 0.0250(9) Uani 1 1 d . . .
H11 H 1.1084 -0.0174 0.3794 0.030 Uiso 1 1 calc R . .
C12 C -0.1344(5) 0.2820(5) 0.8694(3) 0.0224(9) Uani 1 1 d . . .
H12 H -0.1060 0.1994 0.9055 0.027 Uiso 1 1 calc R . .
C13 C -0.1276(5) 0.4555(5) 0.7722(3) 0.0268(10) Uani 1 1 d . . .
H13 H -0.0904 0.5128 0.7288 0.032 Uiso 1 1 calc R . .
C14 C -0.2760(5) 0.4807(5) 0.8079(3) 0.0273(10) Uani 1 1 d . . .
H14 H -0.3591 0.5573 0.7935 0.033 Uiso 1 1 calc R . .
C15 C -0.4118(5) 0.3491(4) 0.9243(3) 0.0201(8) Uani 1 1 d . . .
C16 C -0.5579(5) 0.4409(5) 0.9187(3) 0.0243(9) Uani 1 1 d . . .
H16 H -0.5758 0.5195 0.8789 0.029 Uiso 1 1 calc R . .
C17 C -0.6768(5) 0.4093(5) 0.9760(3) 0.0287(10) Uani 1 1 d . . .
H17 H -0.7769 0.4675 0.9746 0.034 Uiso 1 1 calc R . .
C18 C -0.6465(5) 0.2919(5) 1.0350(3) 0.0245(9) Uani 1 1 d . . .
H18 H -0.7242 0.2703 1.0748 0.029 Uiso 1 1 calc R . .
C19 C -0.4952(5) 0.2084(4) 1.0317(3) 0.0221(9) Uani 1 1 d . . .
C20 C 0.3239(5) -0.0271(4) 0.8823(3) 0.0202(8) Uani 1 1 d . . .
H20 H 0.2498 -0.0649 0.8969 0.024 Uiso 1 1 calc R . .
C21 C 0.5345(5) 0.0017(5) 0.8757(3) 0.0219(9) Uani 1 1 d . . .
H21 H 0.6283 -0.0114 0.8837 0.026 Uiso 1 1 calc R . .
C22 C 0.4491(5) 0.1073(5) 0.8270(3) 0.0210(9) Uani 1 1 d . . .
H22 H 0.4749 0.1814 0.7958 0.025 Uiso 1 1 calc R . .
F1 F 0.7563(3) 0.9021(3) 0.5782(2) 0.0387(7) Uani 1 1 d . . .
F2 F 0.5965(4) 0.8320(4) 0.5386(2) 0.0468(8) Uani 1 1 d . . .
F3 F 0.5154(3) 0.9528(3) 0.66210(18) 0.0308(6) Uani 1 1 d . . .
F4 F 0.5551(3) 0.7196(3) 0.6711(2) 0.0399(7) Uani 1 1 d . . .
F5 F 0.7163(4) 0.7874(3) 0.7121(2) 0.0408(7) Uani 1 1 d . . .
F6 F 0.7970(3) 0.6655(3) 0.5892(2) 0.0413(8) Uani 1 1 d . . .
F7 F 0.0324(3) 0.9536(3) 0.8577(2) 0.0350(7) Uani 1 1 d . . .
F8 F -0.0881(5) 0.8432(4) 0.8123(3) 0.0647(12) Uani 1 1 d . . .
F9 F -0.1097(4) 0.8475(4) 0.9574(3) 0.0645(12) Uani 1 1 d . . .
F10 F 0.0259(3) 0.6402(3) 0.88771(18) 0.0296(6) Uani 1 1 d . . .
F11 F 0.1468(4) 0.7497(4) 0.9326(2) 0.0489(9) Uani 1 1 d . . .
F12 F 0.1662(4) 0.7473(4) 0.7876(2) 0.0531(9) Uani 1 1 d . . .
N1 N 0.2866(4) 0.3249(4) 0.6853(2) 0.0196(7) Uani 1 1 d . . .
N2 N 0.4869(4) 0.3664(4) 0.6096(2) 0.0200(7) Uani 1 1 d . . .
N3 N 0.6838(4) 0.2268(4) 0.5000(2) 0.0194(7) Uani 1 1 d . . .
N4 N 0.8739(4) 0.0703(4) 0.3956(2) 0.0187(7) Uani 1 1 d . . .
N5 N 0.8741(4) -0.0975(4) 0.3254(2) 0.0197(7) Uani 1 1 d . . .
N6 N -0.0392(4) 0.3285(4) 0.8115(2) 0.0215(7) Uani 1 1 d . . .
N7 N -0.2805(4) 0.3712(4) 0.8696(2) 0.0198(7) Uani 1 1 d . . .
N8 N -0.3783(4) 0.2334(4) 0.9789(2) 0.0212(7) Uani 1 1 d . . .
N9 N 0.3170(4) 0.0893(4) 0.8302(2) 0.0202(7) Uani 1 1 d . . .
N10 N 0.4525(4) -0.0830(4) 0.9111(2) 0.0201(7) Uani 1 1 d . . .
P1 P 0.65665(13) 0.81093(12) 0.62480(8) 0.0227(3) Uani 1 1 d . . .
P2 P 0.02810(12) 0.79748(12) 0.87278(7) 0.0213(2) Uani 1 1 d . . .
Zn1 Zn 0.17611(5) 0.20059(5) 0.75204(3) 0.01973(15) Uani 1 1 d . . .


_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 N1 1.324(5) . ?
C1 N2 1.345(5) . ?
C2 C3 1.350(6) . ?
C2 N2 1.379(5) . ?
C3 N1 1.393(5) . ?
C4 N3 1.326(5) . ?
C4 C5 1.376(6) . ?
C4 N2 1.438(5) . ?
C5 C6 1.406(6) . ?
C6 C7 1.386(6) . ?
C7 C8 1.381(6) . ?
C8 N3 1.326(5) . ?
C8 N4 1.433(5) . ?
C9 N5 1.319(5) . ?
C9 N4 1.352(5) . ?
C10 C11 1.352(6) . ?
C10 N5 1.395(5) . ?
C11 N4 1.382(5) . ?
C12 N6 1.307(5) . ?
C12 N7 1.359(5) . ?
C13 C14 1.350(7) . ?
C13 N6 1.401(6) . ?
C14 N7 1.374(6) . ?
C15 N8 1.334(5) . ?
C15 C16 1.386(6) . ?
C15 N7 1.433(5) . ?
C16 C17 1.394(6) . ?
C17 C18 1.385(7) . ?
C18 C19 1.379(6) . ?
C19 N8 1.322(5) . ?
C19 N10 1.433(5) 2_557 ?
C20 N9 1.330(5) . ?
C20 N10 1.348(5) . ?
C21 C22 1.354(6) . ?
C21 N10 1.387(5) . ?
C22 N9 1.392(5) . ?
F1 P1 1.599(3) . ?
F2 P1 1.586(3) . ?
F3 P1 1.593(3) . ?
F4 P1 1.614(3) . ?
F5 P1 1.595(3) . ?
F6 P1 1.606(3) . ?
F7 P2 1.605(3) . ?
F8 P2 1.583(3) . ?
F9 P2 1.583(3) . ?
F10 P2 1.609(3) . ?
F11 P2 1.593(3) . ?
F12 P2 1.590(3) . ?
N1 Zn1 2.014(3) . ?
N5 Zn1 2.017(3) 2_656 ?
N6 Zn1 2.024(4) . ?
N9 Zn1 2.000(4) . ?
N10 C19 1.433(5) 2_557 ?
Zn1 N5 2.017(3) 2_656 ?

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 N2 110.2(4) . . ?
C3 C2 N2 106.5(4) . . ?
C2 C3 N1 108.7(4) . . ?
N3 C4 C5 125.1(4) . . ?
N3 C4 N2 114.0(3) . . ?
C5 C4 N2 120.9(4) . . ?
C4 C5 C6 116.9(4) . . ?
C7 C6 C5 119.6(4) . . ?
C8 C7 C6 116.7(4) . . ?
N3 C8 C7 125.5(4) . . ?
N3 C8 N4 114.5(4) . . ?
C7 C8 N4 120.0(4) . . ?
N5 C9 N4 110.4(4) . . ?
C11 C10 N5 109.0(4) . . ?
C10 C11 N4 106.3(4) . . ?
N6 C12 N7 110.6(4) . . ?
C14 C13 N6 108.6(4) . . ?
C13 C14 N7 106.7(4) . . ?
N8 C15 C16 124.7(4) . . ?
N8 C15 N7 113.6(4) . . ?
C16 C15 N7 121.8(4) . . ?
C15 C16 C17 116.6(4) . . ?
C18 C17 C16 120.3(4) . . ?
C19 C18 C17 116.6(4) . . ?
N8 C19 C18 125.6(4) . . ?
N8 C19 N10 113.8(4) . 2_557 ?
C18 C19 N10 120.7(4) . 2_557 ?
N9 C20 N10 110.9(4) . . ?
C22 C21 N10 105.3(4) . . ?
C21 C22 N9 110.4(4) . . ?
C1 N1 C3 106.6(3) . . ?
C1 N1 Zn1 123.6(3) . . ?
C3 N1 Zn1 126.3(3) . . ?
C1 N2 C2 108.1(3) . . ?
C1 N2 C4 123.3(3) . . ?
C2 N2 C4 128.6(4) . . ?
C4 N3 C8 116.1(4) . . ?
C9 N4 C11 107.9(3) . . ?
C9 N4 C8 125.7(4) . . ?
C11 N4 C8 126.4(4) . . ?
C9 N5 C10 106.5(3) . . ?
C9 N5 Zn1 129.9(3) . 2_656 ?
C10 N5 Zn1 122.4(3) . 2_656 ?
C12 N6 C13 106.6(4) . . ?
C12 N6 Zn1 123.9(3) . . ?
C13 N6 Zn1 124.0(3) . . ?
C12 N7 C14 107.5(4) . . ?
C12 N7 C15 124.5(4) . . ?
C14 N7 C15 128.0(4) . . ?
C19 N8 C15 116.2(4) . . ?
C20 N9 C22 105.3(4) . . ?
C20 N9 Zn1 130.1(3) . . ?
C22 N9 Zn1 123.7(3) . . ?
C20 N10 C21 108.1(3) . . ?
C20 N10 C19 125.2(4) . 2_557 ?
C21 N10 C19 126.7(4) . 2_557 ?
F2 P1 F3 89.45(17) . . ?
F2 P1 F5 179.00(19) . . ?
F3 P1 F5 90.86(16) . . ?
F2 P1 F1 90.67(18) . . ?
F3 P1 F1 90.53(16) . . ?
F5 P1 F1 90.28(17) . . ?
F2 P1 F6 91.07(18) . . ?
F3 P1 F6 178.48(18) . . ?
F5 P1 F6 88.60(18) . . ?
F1 P1 F6 90.90(17) . . ?
F2 P1 F4 88.79(18) . . ?
F3 P1 F4 89.28(16) . . ?
F5 P1 F4 90.26(18) . . ?
F1 P1 F4 179.43(18) . . ?
F6 P1 F4 89.30(16) . . ?
F9 P2 F8 90.0(3) . . ?
F9 P2 F12 179.8(2) . . ?
F8 P2 F12 89.8(2) . . ?
F9 P2 F11 90.8(2) . . ?
F8 P2 F11 179.1(2) . . ?
F12 P2 F11 89.4(2) . . ?
F9 P2 F7 90.77(17) . . ?
F8 P2 F7 90.72(17) . . ?
F12 P2 F7 89.23(16) . . ?
F11 P2 F7 89.68(16) . . ?
F9 P2 F10 89.70(17) . . ?
F8 P2 F10 89.77(17) . . ?
F12 P2 F10 90.31(16) . . ?
F11 P2 F10 89.81(16) . . ?
F7 P2 F10 179.32(16) . . ?
N9 Zn1 N1 98.32(15) . . ?
N9 Zn1 N5 120.12(15) . 2_656 ?
N1 Zn1 N5 114.63(14) . 2_656 ?
N9 Zn1 N6 117.42(14) . . ?
N1 Zn1 N6 108.57(14) . . ?
N5 Zn1 N6 98.18(15) 2_656 . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.147
####################################################################### 
# 
# 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_8deccm
_database_code_depnum_ccdc_archive 'CCDC 1041306'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Cd pyim2 PF6 NO3'
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 Cd N10 O2, F6 P, N O3, 2(H2 O)'
_chemical_formula_sum            'C22 H26 Cd F6 N11 O7 P'
_chemical_formula_weight         813.91

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/n'
_symmetry_space_group_name_HALL  '-P 2yac'

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

_cell_length_a                   11.915(3)
_cell_length_b                   8.1768(18)
_cell_length_c                   15.913(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.617(4)
_cell_angle_gamma                90.00
_cell_volume                     1485.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3465
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.93

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7776
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2879
_reflns_number_gt                2455
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
H100 atom was located in difference map positions and refined positionally with DFIX restraint and DFIX 0.84 O1 H100 was given to fix with O1 atom.
H101 atom was located in difference map positions and refined positionally with DFIX restraint and DFIX 0.84 O1 H101 was given to fix with O1 atom.
;

_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)+(0.0394P)²+5.9796P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2879
_refine_ls_number_parameters     235
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.029
_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 1.0438(4) 0.9144(5) 0.2137(3) 0.0178(9) Uani 1 1 d . . .
H1 H 1.0996 0.8314 0.2137 0.021 Uiso 1 1 calc R . .
C2 C 0.9254(3) 1.1174(5) 0.1761(3) 0.0167(8) Uani 1 1 d . . .
H2 H 0.8824 1.2054 0.1430 0.020 Uiso 1 1 calc R . .
C3 C 0.9207(4) 1.0717(5) 0.2566(3) 0.0190(9) Uani 1 1 d . . .
H3 H 0.8742 1.1194 0.2897 0.023 Uiso 1 1 calc R . .
C4 C 1.0208(3) 0.8560(5) 0.3625(3) 0.0160(8) Uani 1 1 d . . .
C5 C 1.1216(3) 0.7642(5) 0.3948(3) 0.0181(9) Uani 1 1 d . . .
H5 H 1.1796 0.7573 0.3645 0.022 Uiso 1 1 calc R . .
C6 C 1.1339(4) 0.6832(6) 0.4731(3) 0.0219(9) Uani 1 1 d . . .
H6 H 1.2014 0.6181 0.4974 0.026 Uiso 1 1 calc R . .
C7 C 1.0480(4) 0.6963(5) 0.5167(3) 0.0198(9) Uani 1 1 d . . .
H7 H 1.0546 0.6409 0.5704 0.024 Uiso 1 1 calc R . .
C8 C 0.9529(3) 0.7939(5) 0.4777(3) 0.0157(8) Uani 1 1 d . . .
C9 C 0.7575(3) 0.8965(5) 0.4766(3) 0.0169(8) Uani 1 1 d . . .
H9 H 0.7403 0.9458 0.4203 0.020 Uiso 1 1 calc R . .
C10 C 0.8511(4) 0.7596(5) 0.5962(3) 0.0181(9) Uani 1 1 d . . .
H10 H 0.9077 0.6973 0.6381 0.022 Uiso 1 1 calc R . .
C11 C 0.7456(4) 0.8134(6) 0.6028(3) 0.0204(9) Uani 1 1 d . . .
H11 H 0.7165 0.7957 0.6518 0.024 Uiso 1 1 calc R . .
Cd1 Cd 1.0000 1.0000 0.0000 0.01612(15) Uani 1 2 d S . .
F1 F 0.7489(3) 0.5455(6) 0.1494(2) 0.0636(12) Uani 1 1 d . . .
F2 F 0.7500 0.3516(6) 0.2500 0.0687(18) Uani 1 2 d S . .
F3 F 0.6097(2) 0.5410(4) 0.21891(18) 0.0317(7) Uani 1 1 d . . .
F4 F 0.7500 0.7363(6) 0.2500 0.0707(18) Uani 1 2 d S . .
N1 N 1.0022(3) 1.0169(4) 0.1488(2) 0.0190(8) Uani 1 1 d . . .
N2 N 0.9968(3) 0.9423(4) 0.2809(2) 0.0156(7) Uani 1 1 d . . .
N3 N 0.9377(3) 0.8749(4) 0.4030(2) 0.0154(7) Uani 1 1 d . . .
N4 N 0.8584(3) 0.8150(4) 0.5154(2) 0.0160(7) Uani 1 1 d . . .
N5 N 0.6866(3) 0.8986(4) 0.5268(2) 0.0179(7) Uani 1 1 d . . .
N6 N 0.7500 0.5074(7) 0.7500 0.0245(12) Uani 1 2 d S . .
O1 O 1.0670(3) 0.7257(4) 0.0184(2) 0.0245(7) Uani 1 1 d D . .
H101 H 1.0320 0.6749 0.0493 0.037 Uiso 1 1 calc RD . .
O2 O 0.9656(3) 0.5179(4) 0.1118(2) 0.0277(7) Uani 1 1 d . . .
O3 O 0.8434(3) 0.5861(4) 0.7633(2) 0.0288(7) Uani 1 1 d . . .
O4 O 0.7500 0.3540(6) 0.7500 0.0279(10) Uani 1 2 d S . .
P1 P 0.7500 0.5435(2) 0.2500 0.0228(4) Uani 1 2 d S . .
H100 H 1.053(4) 0.666(5) -0.0260(19) 0.033(16) Uiso 1 1 d D . .
H201 H 0.914(6) 0.540(8) 0.134(5) 0.06(2) Uiso 1 1 d . . .
H202 H 1.032(4) 0.497(5) 0.152(3) 0.000(9) Uiso 1 1 d . . .


_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 N1 1.312(6) . ?
C1 N2 1.362(5) . ?
C2 C3 1.350(6) . ?
C2 N1 1.389(5) . ?
C3 N2 1.375(6) . ?
C4 N3 1.336(5) . ?
C4 C5 1.385(6) . ?
C4 N2 1.432(5) . ?
C5 C6 1.382(6) . ?
C6 C7 1.395(6) . ?
C7 C8 1.380(6) . ?
C8 N3 1.327(5) . ?
C8 N4 1.430(5) . ?
C9 N5 1.319(5) . ?
C9 N4 1.358(5) . ?
C10 C11 1.364(6) . ?
C10 N4 1.389(5) . ?
C11 N5 1.399(5) . ?
Cd1 N5 2.295(3) 2_655 ?
Cd1 N5 2.295(3) 4_675 ?
Cd1 N1 2.365(3) . ?
Cd1 N1 2.365(3) 3_775 ?
Cd1 O1 2.371(3) 3_775 ?
Cd1 O1 2.371(3) . ?
F1 P1 1.597(3) . ?
F2 P1 1.569(5) . ?
F3 P1 1.602(3) . ?
F4 P1 1.577(5) . ?
N5 Cd1 2.295(3) 2_655 ?
N6 O3 1.250(4) . ?
N6 O3 1.250(4) 2_656 ?
N6 O4 1.255(7) . ?
P1 F1 1.597(3) 2_655 ?
P1 F3 1.602(3) 2_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
N1 C1 N2 111.3(4) . . ?
C3 C2 N1 110.0(4) . . ?
C2 C3 N2 106.1(4) . . ?
N3 C4 C5 124.6(4) . . ?
N3 C4 N2 113.4(3) . . ?
C5 C4 N2 122.0(3) . . ?
C6 C5 C4 116.8(4) . . ?
C5 C6 C7 120.6(4) . . ?
C8 C7 C6 116.4(4) . . ?
N3 C8 C7 125.2(4) . . ?
N3 C8 N4 113.2(4) . . ?
C7 C8 N4 121.6(4) . . ?
N5 C9 N4 111.6(4) . . ?
C11 C10 N4 105.6(4) . . ?
C10 C11 N5 109.9(4) . . ?
N5 Cd1 N5 180 2_655 4_675 ?
N5 Cd1 N1 86.56(12) 2_655 . ?
N5 Cd1 N1 93.44(12) 4_675 . ?
N5 Cd1 N1 93.44(12) 2_655 3_775 ?
N5 Cd1 N1 86.56(12) 4_675 3_775 ?
N1 Cd1 N1 180 . 3_775 ?
N5 Cd1 O1 92.58(12) 2_655 3_775 ?
N5 Cd1 O1 87.42(12) 4_675 3_775 ?
N1 Cd1 O1 88.58(11) . 3_775 ?
N1 Cd1 O1 91.42(11) 3_775 3_775 ?
N5 Cd1 O1 87.42(12) 2_655 . ?
N5 Cd1 O1 92.58(12) 4_675 . ?
N1 Cd1 O1 91.42(11) . . ?
N1 Cd1 O1 88.58(11) 3_775 . ?
O1 Cd1 O1 180 3_775 . ?
C1 N1 C2 105.5(3) . . ?
C1 N1 Cd1 130.1(3) . . ?
C2 N1 Cd1 121.9(3) . . ?
C1 N2 C3 107.1(3) . . ?
C1 N2 C4 127.5(4) . . ?
C3 N2 C4 125.4(3) . . ?
C8 N3 C4 116.4(4) . . ?
C9 N4 C10 107.4(3) . . ?
C9 N4 C8 124.7(3) . . ?
C10 N4 C8 127.9(3) . . ?
C9 N5 C11 105.5(3) . . ?
C9 N5 Cd1 130.3(3) . 2_655 ?
C11 N5 Cd1 124.1(3) . 2_655 ?
O3 N6 O3 118.1(6) . 2_656 ?
O3 N6 O4 121.0(3) . . ?
O3 N6 O4 121.0(3) 2_656 . ?
F2 P1 F4 180.000(1) . . ?
F2 P1 F1 90.59(18) . 2_655 ?
F4 P1 F1 89.41(18) . 2_655 ?
F2 P1 F1 90.59(18) . . ?
F4 P1 F1 89.41(18) . . ?
F1 P1 F1 178.8(4) 2_655 . ?
F2 P1 F3 89.25(12) . 2_655 ?
F4 P1 F3 90.75(12) . 2_655 ?
F1 P1 F3 88.95(15) 2_655 2_655 ?
F1 P1 F3 91.06(15) . 2_655 ?
F2 P1 F3 89.25(12) . . ?
F4 P1 F3 90.75(12) . . ?
F1 P1 F3 91.06(15) 2_655 . ?
F1 P1 F3 88.95(15) . . ?
F3 P1 F3 178.5(2) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.147
