# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_lxq110427_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1568834'
_audit_update_record             
;
2017-08-13 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H12 Cu N O5 P'
_chemical_formula_sum            'C7 H12 Cu N O5 P'
_chemical_formula_weight         284.69

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.0515(5)
_cell_length_b                   8.1392(6)
_cell_length_c                   16.8642(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     967.90(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    4728
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.00

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.422
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6057
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.415
_diffrn_reflns_theta_max         28.406
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2395
_reflns_number_gt                2271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.01P)²+0.22P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.015(14)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         2395
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0476
_refine_ls_wR_factor_gt          0.0472
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9005(4) -0.1577(4) 0.12705(18) 0.0238(6) Uani 1 1 d . . . . .
H1A H 0.7992 -0.2379 0.1227 0.029 Uiso 1 1 calc R U . . .
H1B H 0.9647 -0.1752 0.1772 0.029 Uiso 1 1 calc R U . . .
C2 C 0.9578(4) 0.1320(4) 0.15719(18) 0.0241(7) Uani 1 1 d . . . . .
H2A H 1.0734 0.1278 0.1261 0.029 Uiso 1 1 calc R U . . .
H2B H 0.9891 0.1028 0.2114 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8787(4) 0.3046(4) 0.15534(19) 0.0258(7) Uani 1 1 d . . . . .
H3A H 0.8574 0.3373 0.1008 0.031 Uiso 1 1 calc R U . . .
H3B H 0.9704 0.3797 0.1783 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6929(4) 0.3159(4) 0.20126(18) 0.0265(7) Uani 1 1 d . . . . .
H4A H 0.6381 0.4242 0.1941 0.032 Uiso 1 1 calc R U . . .
H4B H 0.7175 0.3006 0.2574 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5516(4) 0.1849(4) 0.17263(16) 0.0196(6) Uani 1 1 d . . . . .
H5 H 0.4463 0.1825 0.2105 0.024 Uiso 1 1 calc R U . . .
C6 C 0.6430(4) 0.0157(4) 0.17306(17) 0.0208(6) Uani 1 1 d . . . . .
H6A H 0.6724 -0.0150 0.2272 0.025 Uiso 1 1 calc R U . . .
H6B H 0.5536 -0.0640 0.1522 0.025 Uiso 1 1 calc R U . . .
C7 C 0.4716(4) 0.2369(3) 0.09308(17) 0.0184(6) Uani 1 1 d . . . . .
Cu1 Cu 0.77696(5) 0.06657(4) 0.00729(2) 0.01756(9) Uani 1 1 d . . . . .
N1 N 0.8193(3) 0.0111(3) 0.12498(14) 0.0173(5) Uani 1 1 d . . . . .
O1 O 0.3236(3) 0.3232(2) 0.09494(12) 0.0216(4) Uani 1 1 d . . . . .
O2 O 0.5540(3) 0.2009(2) 0.02881(11) 0.0218(4) Uani 1 1 d . . . . .
O3 O 0.9991(3) -0.0697(3) -0.01668(12) 0.0351(5) Uani 1 1 d . . . . .
O4 O 1.0688(4) -0.3611(3) 0.01957(15) 0.0393(6) Uani 1 1 d . . . . .
O5 O 1.2607(3) -0.1305(4) 0.08035(15) 0.0554(8) Uani 1 1 d . . . . .
H5X H 1.3583 -0.1115 0.0522 0.066 Uiso 1 1 d R U . . .
P1 P 1.06708(11) -0.18561(10) 0.04604(5) 0.02239(17) 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 1.489(3) . ?
C1 P1 1.816(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.489(4) . ?
C2 C3 1.511(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.525(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.537(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C7 1.516(4) . ?
C5 C6 1.520(4) . ?
C5 H5 0.9800 . ?
C6 N1 1.485(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O1 1.258(3) . ?
C7 O2 1.264(3) . ?
Cu1 O2 1.9493(19) . ?
Cu1 O3 1.961(2) . ?
Cu1 O1 1.971(2) 4 ?
Cu1 N1 2.057(2) . ?
Cu1 O4 2.271(2) 4_445 ?
O1 Cu1 1.971(2) 4_455 ?
O3 P1 1.496(2) . ?
O4 P1 1.496(2) . ?
O4 Cu1 2.271(2) 4_545 ?
O5 P1 1.550(2) . ?
O5 H5X 0.8500 . ?

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 P1 110.27(19) . . ?
N1 C1 H1A 109.6 . . ?
P1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
P1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C3 111.4(2) . . ?
N1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 C4 111.2(3) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C5 110.8(2) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C7 C5 C6 114.5(2) . . ?
C7 C5 C4 109.0(2) . . ?
C6 C5 C4 110.6(2) . . ?
C7 C5 H5 107.5 . . ?
C6 C5 H5 107.5 . . ?
C4 C5 H5 107.5 . . ?
N1 C6 C5 112.0(2) . . ?
N1 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N1 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
O1 C7 O2 122.1(3) . . ?
O1 C7 C5 116.3(2) . . ?
O2 C7 C5 121.5(2) . . ?
O2 Cu1 O3 178.74(9) . . ?
O2 Cu1 O1 92.43(8) . 4 ?
O3 Cu1 O1 86.77(8) . 4 ?
O2 Cu1 N1 93.46(8) . . ?
O3 Cu1 N1 87.65(9) . . ?
O1 Cu1 N1 156.86(9) 4 . ?
O2 Cu1 O4 85.92(9) . 4_445 ?
O3 Cu1 O4 93.35(10) . 4_445 ?
O1 Cu1 O4 105.59(9) 4 4_445 ?
N1 Cu1 O4 97.15(9) . 4_445 ?
C6 N1 C1 109.4(2) . . ?
C6 N1 C2 109.5(2) . . ?
C1 N1 C2 110.4(2) . . ?
C6 N1 Cu1 113.57(17) . . ?
C1 N1 Cu1 106.32(18) . . ?
C2 N1 Cu1 107.57(17) . . ?
C7 O1 Cu1 111.77(18) . 4_455 ?
C7 O2 Cu1 131.33(18) . . ?
P1 O3 Cu1 117.82(12) . . ?
P1 O4 Cu1 140.15(16) . 4_545 ?
P1 O5 H5X 123.9 . . ?
O3 P1 O4 113.16(15) . . ?
O3 P1 O5 111.33(16) . . ?
O4 P1 O5 112.37(15) . . ?
O3 P1 C1 104.23(12) . . ?
O4 P1 C1 110.43(14) . . ?
O5 P1 C1 104.66(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 57.1(3) . . . . ?
C2 C3 C4 C5 -52.7(3) . . . . ?
C3 C4 C5 C7 -75.0(3) . . . . ?
C3 C4 C5 C6 51.7(3) . . . . ?
C7 C5 C6 N1 67.7(3) . . . . ?
C4 C5 C6 N1 -56.0(3) . . . . ?
C6 C5 C7 O1 145.6(2) . . . . ?
C4 C5 C7 O1 -89.8(3) . . . . ?
C6 C5 C7 O2 -37.2(4) . . . . ?
C4 C5 C7 O2 87.3(3) . . . . ?
C5 C6 N1 C1 -179.4(2) . . . . ?
C5 C6 N1 C2 59.5(3) . . . . ?
C5 C6 N1 Cu1 -60.8(3) . . . . ?
P1 C1 N1 C6 161.80(19) . . . . ?
P1 C1 N1 C2 -77.6(3) . . . . ?
P1 C1 N1 Cu1 38.8(2) . . . . ?
C3 C2 N1 C6 -59.7(3) . . . . ?
C3 C2 N1 C1 179.7(2) . . . . ?
C3 C2 N1 Cu1 64.1(3) . . . . ?
O2 C7 O1 Cu1 -13.4(3) . . . 4_455 ?
C5 C7 O1 Cu1 163.70(19) . . . 4_455 ?
O1 C7 O2 Cu1 -177.96(18) . . . . ?
C5 C7 O2 Cu1 5.1(4) . . . . ?
Cu1 O3 P1 O4 121.45(16) . . . . ?
Cu1 O3 P1 O5 -110.85(17) . . . . ?
Cu1 O3 P1 C1 1.4(2) . . . . ?
Cu1 O4 P1 O3 112.8(2) 4_545 . . . ?
Cu1 O4 P1 O5 -14.3(3) 4_545 . . . ?
Cu1 O4 P1 C1 -130.8(2) 4_545 . . . ?
N1 C1 P1 O3 -27.5(2) . . . . ?
N1 C1 P1 O4 -149.3(2) . . . . ?
N1 C1 P1 O5 89.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2A O1 0.97 2.43 3.191(4) 135 1_655
C2 H2A O5 0.97 2.60 3.287(4) 128 .
O5 H5X O4 0.85 1.93 2.750(4) 163 4_545
C6 H6B O5 0.97 2.46 3.335(4) 151 1_455

_refine_diff_density_max         0.305
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_Lxq100525a_0m
_database_code_depnum_ccdc_archive 'CCDC 1568833'
_audit_update_record             
;
2017-08-13 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H16 Cu N O6 P'
_chemical_formula_sum            'C8 H16 Cu N O6 P'
_chemical_formula_weight         316.73

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   6.7846(6)
_cell_length_b                   11.3724(10)
_cell_length_c                   14.2500(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1099.49(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    5109
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      26.15

_exptl_crystal_description       rod
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_F_000             652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.149
_shelx_estimated_absorpt_T_min   0.627
_shelx_estimated_absorpt_T_max   0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6136
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.291
_diffrn_reflns_theta_max         26.166
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2204
_reflns_number_gt                2089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.702
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.03P)²+0.66P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(2)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         2204
_refine_ls_number_parameters     156
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.023
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8729(7) 0.4208(4) 0.8096(3) 0.0303(10) Uani 1 1 d . . . . .
H1A H 0.8776 0.4576 0.7482 0.036 Uiso 1 1 calc R U . . .
H1B H 0.9980 0.4350 0.8405 0.036 Uiso 1 1 calc R U . . .
C2 C 0.8420(7) 0.2908(4) 0.7984(3) 0.0326(11) Uani 1 1 d . . . . .
H2A H 0.8486 0.2532 0.8594 0.039 Uiso 1 1 calc R U . . .
H2B H 0.9464 0.2584 0.7597 0.039 Uiso 1 1 calc R U . . .
C3 C 0.6449(7) 0.2646(4) 0.7537(3) 0.0293(10) Uani 1 1 d . . . . .
H3A H 0.6234 0.1802 0.7535 0.035 Uiso 1 1 calc R U . . .
H3B H 0.6464 0.2912 0.6891 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4756(6) 0.3245(4) 0.8057(3) 0.0230(9) Uani 1 1 d . . . . .
H4 H 0.3589 0.3188 0.7654 0.028 Uiso 1 1 calc R U . . .
C5 C 0.5200(6) 0.4541(4) 0.8183(3) 0.0228(9) Uani 1 1 d . . . . .
H5A H 0.5225 0.4918 0.7572 0.027 Uiso 1 1 calc R U . . .
H5B H 0.4153 0.4900 0.8547 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4277(7) 0.2615(4) 0.8957(3) 0.0223(9) Uani 1 1 d . . . . .
C7 C 0.7445(7) 0.6038(4) 0.8744(3) 0.0244(9) Uani 1 1 d . . . . .
H7A H 0.6217 0.6429 0.8901 0.029 Uiso 1 1 calc R U . . .
H7B H 0.7907 0.6348 0.8150 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3295(15) 0.4934(11) 1.1076(8) 0.108(3) Uani 1 1 d . U . . .
H8A H 0.3686 0.4537 1.1641 0.162 Uiso 1 1 calc R U . . .
H8B H 0.2506 0.4416 1.0700 0.162 Uiso 1 1 calc R U . . .
H8C H 0.2541 0.5621 1.1235 0.162 Uiso 1 1 calc R U . . .
Cu1 Cu 0.71882(8) 0.40476(4) 0.99792(3) 0.02299(17) Uani 1 1 d . . . . .
N1 N 0.7106(5) 0.4744(3) 0.8660(2) 0.0196(7) Uani 1 1 d . . . . .
O1 O 1.1310(5) 0.6282(3) 0.9142(2) 0.0401(9) Uani 1 1 d . . . . .
H1X H 1.2186 0.6707 0.9401 0.048 Uiso 1 1 d R U . . .
O2 O 0.8965(4) 0.7521(3) 1.0053(3) 0.0318(7) Uani 1 1 d . . . . .
O3 O 0.9025(7) 0.5305(3) 1.0308(2) 0.0464(10) Uani 1 1 d . . . . .
O4 O 0.5198(5) 0.2839(3) 0.9710(2) 0.0302(7) Uani 1 1 d . . . . .
O5 O 0.2964(5) 0.1848(3) 0.89104(19) 0.0272(7) Uani 1 1 d . . . . .
O6 O 0.4723(9) 0.5219(4) 1.0647(3) 0.0717(16) Uani 1 1 d . U . . .
H6X H 0.4984 0.5842 1.0342 0.086 Uiso 1 1 d R U . . .
P1 P 0.92542(17) 0.63188(10) 0.96477(8) 0.0248(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 C2 1.502(6) . ?
C1 N1 1.493(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.511(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.527(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C6 1.504(6) . ?
C4 C5 1.515(6) . ?
C4 H4 0.9800 . ?
C5 N1 1.479(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O5 1.248(5) . ?
C6 O4 1.268(5) . ?
C7 N1 1.495(5) . ?
C7 P1 1.807(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O6 1.191(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
Cu1 O3 1.954(4) . ?
Cu1 O5 1.954(3) 4_557 ?
Cu1 O4 1.964(3) . ?
Cu1 N1 2.041(3) . ?
Cu1 O6 2.340(5) . ?
O1 P1 1.570(3) . ?
O1 H1X 0.8500 . ?
O2 P1 1.497(3) . ?
O3 P1 1.496(4) . ?
O5 Cu1 1.954(3) 4_457 ?
O6 H6X 0.8501 . ?

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 N1 110.8(4) . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 C3 111.2(4) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 C4 111.9(3) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C6 C4 C5 113.9(4) . . ?
C6 C4 C3 111.3(4) . . ?
C5 C4 C3 110.0(4) . . ?
C6 C4 H4 107.1 . . ?
C5 C4 H4 107.1 . . ?
C3 C4 H4 107.1 . . ?
N1 C5 C4 112.3(3) . . ?
N1 C5 H5A 109.1 . . ?
C4 C5 H5A 109.1 . . ?
N1 C5 H5B 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
O5 C6 O4 122.4(4) . . ?
O5 C6 C4 116.2(4) . . ?
O4 C6 C4 121.3(4) . . ?
N1 C7 P1 109.6(3) . . ?
N1 C7 H7A 109.7 . . ?
P1 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
P1 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
O6 C8 H8A 109.5 . . ?
O6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 Cu1 O5 90.90(14) . 4_557 ?
O3 Cu1 O4 175.77(17) . . ?
O5 Cu1 O4 88.76(14) 4_557 . ?
O3 Cu1 N1 87.38(14) . . ?
O5 Cu1 N1 162.87(14) 4_557 . ?
O4 Cu1 N1 94.17(13) . . ?
O3 Cu1 O6 86.7(2) . . ?
O5 Cu1 O6 99.21(14) 4_557 . ?
O4 Cu1 O6 89.2(2) . . ?
N1 Cu1 O6 97.70(15) . . ?
C5 N1 C1 109.5(3) . . ?
C5 N1 C7 109.0(3) . . ?
C1 N1 C7 109.4(3) . . ?
C5 N1 Cu1 112.8(3) . . ?
C1 N1 Cu1 108.5(3) . . ?
C7 N1 Cu1 107.7(2) . . ?
P1 O1 H1X 114.0 . . ?
P1 O3 Cu1 118.7(2) . . ?
C6 O4 Cu1 130.1(3) . . ?
C6 O5 Cu1 120.9(3) . 4_457 ?
C8 O6 Cu1 129.5(7) . . ?
C8 O6 H6X 131.2 . . ?
Cu1 O6 H6X 96.8 . . ?
O2 P1 O3 116.6(2) . . ?
O2 P1 O1 108.52(19) . . ?
O3 P1 O1 111.1(2) . . ?
O2 P1 C7 110.3(2) . . ?
O3 P1 C7 103.9(2) . . ?
O1 P1 C7 105.8(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1X O2 0.85 1.68 2.532(5) 177 4_567
O6 H6X O2 0.85 2.06 2.805(6) 145 4_467

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_LiuLS100322_0m
_database_code_depnum_ccdc_archive 'CCDC 1568835'
_audit_update_record             
;
2017-08-13 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H16 Cd2 Cl2 N O7 P'
_chemical_formula_sum            'C7 H16 Cd2 Cl2 N O7 P'
_chemical_formula_weight         552.88

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'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.7089(4)
_cell_length_b                   12.6968(5)
_cell_length_c                   13.5740(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1500.95(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    7743
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.06

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.447
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.322
_shelx_estimated_absorpt_T_min   0.503
_shelx_estimated_absorpt_T_max   0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8358
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.196
_diffrn_reflns_theta_max         26.061
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2963
_reflns_number_gt                2919
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.02P)²+0.12P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1226 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(11)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         2963
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0149
_refine_ls_wR_factor_ref         0.0370
_refine_ls_wR_factor_gt          0.0369
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8235(4) 0.6215(3) 0.4363(3) 0.0191(8) Uani 1 1 d . . . . .
H1A H 0.7205 0.6477 0.4482 0.023 Uiso 1 1 calc R U . . .
H1B H 0.8376 0.6158 0.3656 0.023 Uiso 1 1 calc R U . . .
C2 C 0.7690(5) 0.5099(3) 0.5824(2) 0.0236(8) Uani 1 1 d . . . . .
H2A H 0.6582 0.5152 0.5768 0.028 Uiso 1 1 calc R U . . .
H2B H 0.8051 0.5687 0.6217 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8112(5) 0.4073(3) 0.6324(3) 0.0236(9) Uani 1 1 d . . . . .
H3 H 0.7566 0.4043 0.6955 0.028 Uiso 1 1 calc R U . . .
C4 C 0.7568(5) 0.3148(3) 0.5696(3) 0.0310(9) Uani 1 1 d . . . . .
H4A H 0.6454 0.3136 0.5689 0.037 Uiso 1 1 calc R U . . .
H4B H 0.7920 0.2495 0.5991 0.037 Uiso 1 1 calc R U . . .
C5 C 0.8161(6) 0.3215(3) 0.4636(3) 0.0347(11) Uani 1 1 d . . . . .
H5A H 0.9262 0.3101 0.4632 0.042 Uiso 1 1 calc R U . . .
H5B H 0.7688 0.2664 0.4245 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7810(5) 0.4277(3) 0.4175(3) 0.0282(8) Uani 1 1 d . . . . .
H6A H 0.8289 0.4320 0.3531 0.034 Uiso 1 1 calc R U . . .
H6B H 0.6710 0.4352 0.4090 0.034 Uiso 1 1 calc R U . . .
C7 C 0.9843(5) 0.4023(3) 0.6539(3) 0.0263(9) Uani 1 1 d . . . . .
Cd1 Cd 0.77581(3) 0.85837(2) 0.66542(2) 0.01978(7) Uani 1 1 d . . . . .
Cd2 Cd 0.77005(3) 0.93622(2) 0.40918(2) 0.02023(7) Uani 1 1 d . . . . .
Cl1 Cl 0.57831(11) 0.96348(8) 0.77461(7) 0.0306(2) Uani 1 1 d . . . . .
Cl2 Cl 0.86721(13) 1.02450(8) 0.57119(7) 0.0313(2) Uani 1 1 d . . . . .
N1 N 0.8398(4) 0.5150(2) 0.4818(2) 0.0180(6) Uani 1 1 d . . . . .
H1 H 0.9422 0.5036 0.4898 0.022 Uiso 1 1 d R U . . .
O1 O 1.1168(3) 0.6577(2) 0.47572(17) 0.0189(5) Uani 1 1 d . . . . .
O2 O 0.9264(3) 0.7384(2) 0.59261(18) 0.0218(6) Uani 1 1 d . . . . .
O3 O 0.9521(3) 0.81094(19) 0.41894(19) 0.0230(6) Uani 1 1 d . . . . .
O4 O 1.0725(3) 0.4460(3) 0.5939(2) 0.0377(7) Uani 1 1 d . . . . .
O5 O 1.0259(4) 0.3522(3) 0.7282(2) 0.0504(10) Uani 1 1 d . . . . .
O1W O 0.6369(4) 0.7181(2) 0.7328(2) 0.0336(7) Uani 1 1 d . . . . .
H1X H 0.5545 0.7450 0.7726 0.040 Uiso 1 1 d R U . . .
H1Y H 0.5954 0.6759 0.6805 0.040 Uiso 1 1 d R U . . .
O2W O 0.6558(5) 0.8425(3) 0.2855(2) 0.0546(10) Uani 1 1 d . . . . .
H2X H 0.6523 0.8845 0.2266 0.066 Uiso 1 1 d R U . . .
H2Y H 0.5532 0.8241 0.3048 0.066 Uiso 1 1 d R U . . .
P1 P 0.96265(11) 0.71532(7) 0.48591(6) 0.01572(19) 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 1.494(4) . ?
C1 P1 1.827(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.499(4) . ?
C2 C3 1.515(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.527(5) . ?
C3 C7 1.537(6) . ?
C3 H3 0.9800 . ?
C4 C5 1.531(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.517(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N1 1.500(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O5 1.246(5) . ?
C7 O4 1.249(5) . ?
Cd1 O2 2.239(2) . ?
Cd1 O5 2.252(3) 3_756 ?
Cd1 O1W 2.340(3) . ?
Cd1 O1 2.373(2) 4_466 ?
Cd1 Cl2 2.5921(11) . ?
Cd1 Cl1 2.6337(10) . ?
Cd2 O3 2.250(3) . ?
Cd2 O4 2.280(3) 4_466 ?
Cd2 O2W 2.286(3) . ?
Cd2 O1 2.376(2) 4_466 ?
Cd2 Cl1 2.5889(10) 2_674 ?
Cd2 Cl2 2.6093(10) . ?
Cl1 Cd2 2.5888(10) 2_675 ?
N1 H1 0.9100 . ?
O1 P1 1.535(3) . ?
O1 Cd1 2.373(2) 4_566 ?
O1 Cd2 2.376(2) 4_566 ?
O2 P1 1.511(3) . ?
O3 P1 1.519(3) . ?
O4 Cd2 2.280(3) 4_566 ?
O5 Cd1 2.252(3) 3_746 ?
O1W H1X 0.9600 . ?
O1W H1Y 0.9600 . ?
O2W H2X 0.9600 . ?
O2W H2Y 0.9600 . ?

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 P1 112.0(2) . . ?
N1 C1 H1A 109.2 . . ?
P1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
P1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N1 C2 C3 110.2(3) . . ?
N1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C4 109.6(3) . . ?
C2 C3 C7 111.0(3) . . ?
C4 C3 C7 112.2(3) . . ?
C2 C3 H3 107.9 . . ?
C4 C3 H3 107.9 . . ?
C7 C3 H3 107.9 . . ?
C3 C4 C5 112.2(3) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 111.7(4) . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N1 C6 C5 110.4(3) . . ?
N1 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
O5 C7 O4 125.1(4) . . ?
O5 C7 C3 117.4(4) . . ?
O4 C7 C3 117.5(3) . . ?
O2 Cd1 O5 79.08(11) . 3_756 ?
O2 Cd1 O1W 87.58(11) . . ?
O5 Cd1 O1W 96.85(13) 3_756 . ?
O2 Cd1 O1 85.81(9) . 4_466 ?
O5 Cd1 O1 164.19(10) 3_756 4_466 ?
O1W Cd1 O1 87.06(10) . 4_466 ?
O2 Cd1 Cl2 98.96(7) . . ?
O5 Cd1 Cl2 96.27(11) 3_756 . ?
O1W Cd1 Cl2 166.24(8) . . ?
O1 Cd1 Cl2 81.41(7) 4_466 . ?
O2 Cd1 Cl1 167.25(7) . . ?
O5 Cd1 Cl1 99.05(9) 3_756 . ?
O1W Cd1 Cl1 80.09(8) . . ?
O1 Cd1 Cl1 96.71(6) 4_466 . ?
Cl2 Cd1 Cl1 93.78(4) . . ?
O3 Cd2 O4 175.31(10) . 4_466 ?
O3 Cd2 O2W 88.98(13) . . ?
O4 Cd2 O2W 89.95(14) 4_466 . ?
O3 Cd2 O1 90.13(9) . 4_466 ?
O4 Cd2 O1 85.27(9) 4_466 4_466 ?
O2W Cd2 O1 88.71(10) . 4_466 ?
O3 Cd2 Cl1 91.71(7) . 2_674 ?
O4 Cd2 Cl1 92.82(8) 4_466 2_674 ?
O2W Cd2 Cl1 87.69(9) . 2_674 ?
O1 Cd2 Cl1 175.92(6) 4_466 2_674 ?
O3 Cd2 Cl2 91.47(7) . . ?
O4 Cd2 Cl2 88.76(9) 4_466 . ?
O2W Cd2 Cl2 169.69(9) . . ?
O1 Cd2 Cl2 80.99(6) 4_466 . ?
Cl1 Cd2 Cl2 102.59(4) 2_674 . ?
Cd2 Cl1 Cd1 108.25(4) 2_675 . ?
Cd1 Cl2 Cd2 88.09(3) . . ?
C1 N1 C2 112.1(3) . . ?
C1 N1 C6 113.3(3) . . ?
C2 N1 C6 110.9(3) . . ?
C1 N1 H1 106.7 . . ?
C2 N1 H1 106.7 . . ?
C6 N1 H1 106.7 . . ?
P1 O1 Cd1 128.61(14) . 4_566 ?
P1 O1 Cd2 132.16(14) . 4_566 ?
Cd1 O1 Cd2 99.21(9) 4_566 4_566 ?
P1 O2 Cd1 132.65(15) . . ?
P1 O3 Cd2 130.00(15) . . ?
C7 O4 Cd2 140.1(3) . 4_566 ?
C7 O5 Cd1 136.4(3) . 3_746 ?
Cd1 O1W H1X 109.5 . . ?
Cd1 O1W H1Y 109.3 . . ?
H1X O1W H1Y 109.5 . . ?
Cd2 O2W H2X 109.7 . . ?
Cd2 O2W H2Y 109.4 . . ?
H2X O2W H2Y 109.5 . . ?
O2 P1 O3 113.93(14) . . ?
O2 P1 O1 111.21(14) . . ?
O3 P1 O1 112.32(15) . . ?
O2 P1 C1 109.93(16) . . ?
O3 P1 C1 105.07(16) . . ?
O1 P1 C1 103.66(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O4 0.91 1.95 2.682(4) 136 .
N1 H1 O1 0.91 2.49 3.018(4) 118 .
O1W H1Y O3 0.96 1.85 2.640(4) 138 4_466
O2W H2X Cl2 0.96 2.41 3.369(4) 175 2_674
O2W H2Y O2 0.96 1.95 2.791(4) 145 4_466
O2W H2Y O5 0.96 2.56 3.037(5) 111 2_664

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.078

