# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2010erw52detwin2

_audit_creation_date             2014-04-04T14:38:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'Cl1.00 Cu4.00 F4.00 H4.00 N1.00 O12 P4.00'
_chemical_formula_weight         699.57

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

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n m m'
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_Int_Tables_number      129
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   9.8043(10)
_cell_length_b                   9.8043(10)
_cell_length_c                   7.4487(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     716.00(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)

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

_exptl_crystal_density_diffrn    3.245
_exptl_crystal_F_000             672
_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    6.608
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.1857
_diffrn_reflns_number            1478
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.938
_diffrn_reflns_theta_max         27.778
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_number_total             512
_reflns_number_gt                268
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

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

_atom_sites_solution_hydrogens   difmap

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

_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)+(0.0552P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_number_reflns         512
_refine_ls_number_parameters     35
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2178
_refine_ls_R_factor_gt           0.1203
_refine_ls_wR_factor_ref         0.2272
_refine_ls_wR_factor_gt          0.1817
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.213
_refine_ls_shift/su_max          0.115
_refine_ls_shift/su_mean         0.031
_refine_diff_density_max         1.403
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.307

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.006 '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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9247(12) 0.3888(12) 0.770(2) 0.019(3) Uiso 1 d . .
O2 O 0.8949(10) 0.6051(10) 0.942(2) 0.012(4) Uani 1 d . .
F2 F 0.8930(12) 0.6070(12) 0.605(3) 0.054(5) Uani 1 d . .
P3 P 0.9612(5) 0.5388(5) 0.7785(10) 0.0144(14) Uani 1 d . .
Cl2 Cl 1.25 0.25 0.7250(18) 0.009(3) Uani 1 d . .
Cu1 Cu 1.0196(3) 0.25 0.9089(4) 0.0117(8) Uani 1 d . .
N1 N 1.25 0.75 0.5 0.013(10) Uiso 1 d . .
H1 H 1.16(3) 0.75 0.59(4) 0.03 Uiso 1 d . .



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

_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
O1 P3 1.515(12) . ?
O1 Cu1 1.948(13) . ?
O2 P3 1.524(17) . ?
O2 Cu1 1.990(10) 9_767 ?
O2 Cu1 1.990(10) 12_657 ?
F2 P3 1.60(2) . ?
P3 O1 1.515(12) 15_775 ?
Cl2 Cu1 2.642(8) . ?
Cl2 Cu1 2.642(8) 4_665 ?
Cl2 Cu1 2.642(8) 2_755 ?
Cl2 Cu1 2.642(8) 3_645 ?
Cu1 O1 1.948(13) 13_565 ?
Cu1 O2 1.990(11) 9_767 ?
Cu1 O2 1.990(10) 11_667 ?

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
P3 O1 Cu1 122.8(8) . . ?
P3 O2 Cu1 124.8(4) . 9_767 ?
P3 O2 Cu1 124.8(4) . 12_657 ?
Cu1 O2 Cu1 106.8(8) 9_767 12_657 ?
O1 P3 O1 117.2(10) 15_775 . ?
O1 P3 O2 110.4(7) 15_775 . ?
O1 P3 O2 110.4(7) . . ?
O1 P3 F2 105.7(7) 15_775 . ?
O1 P3 F2 105.7(7) . . ?
O2 P3 F2 106.8(10) . . ?
Cu1 Cl2 Cu1 74.4(2) . 4_665 ?
Cu1 Cl2 Cu1 117.6(5) . 2_755 ?
Cu1 Cl2 Cu1 74.4(2) 4_665 2_755 ?
Cu1 Cl2 Cu1 74.4(2) . 3_645 ?
Cu1 Cl2 Cu1 117.6(5) 4_665 3_645 ?
Cu1 Cl2 Cu1 74.4(2) 2_755 3_645 ?
O1 Cu1 O1 88.6(8) . 13_565 ?
O1 Cu1 O2 90.0(6) . 9_767 ?
O1 Cu1 O2 176.3(6) 13_565 9_767 ?
O1 Cu1 O2 176.3(6) . 11_667 ?
O1 Cu1 O2 90.0(6) 13_565 11_667 ?
O2 Cu1 O2 91.1(9) 9_767 11_667 ?
O1 Cu1 Cl2 97.6(5) . . ?
O1 Cu1 Cl2 97.6(5) 13_565 . ?
O2 Cu1 Cl2 86.0(4) 9_767 . ?
O2 Cu1 Cl2 86.0(4) 11_667 . ?

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

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 1031087'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelx

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H11 Cl Cu4 F4 N2 O12 P4'
_chemical_formula_weight         770.8

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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

_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, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   13.9096(6)
_cell_length_b                   13.6136(5)
_cell_length_c                   19.7230(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3734.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.741
_exptl_crystal_F_000             3000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.083
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13685
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.929
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2227
_reflns_number_gt                1491
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+370.5276P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2227
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0874
_refine_ls_wR_factor_ref         0.1816
_refine_ls_wR_factor_gt          0.1577
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
O1 O 0.0000 0.1813(8) 0.2261(6) 0.013(2) Uani 1 2 d S T P . .
O2 O 0.0928(5) 0.2795(5) 0.3316(4) 0.0132(17) Uani 1 1 d . . . . .
O3 O -0.0934(6) 0.3064(5) 0.1595(4) 0.0154(17) Uani 1 1 d . . . . .
O4 O -0.2331(5) -0.0529(6) 0.3388(4) 0.0148(17) Uani 1 1 d . . . . .
O5 O 0.2313(5) 0.1367(5) 0.3371(4) 0.0130(16) Uani 1 1 d . . . . .
O6 O 0.0000 -0.0962(8) 0.2349(6) 0.015(3) Uani 1 2 d S T P . .
O7 O 0.1461(5) 0.0411(6) 0.2298(4) 0.0123(16) Uani 1 1 d . . . . .
F1 F 0.0000 0.1777(8) 0.0992(6) 0.036(3) Uani 1 2 d S T P . .
F2 F 0.0000 0.4052(9) 0.3928(6) 0.040(3) Uani 1 2 d S T P . .
F3 F 0.1414(6) 0.0436(7) 0.1021(4) 0.040(2) Uani 1 1 d . . . . .
P1 P 0.0000 0.3376(3) 0.3296(2) 0.0121(8) Uani 1 2 d S T P . .
P2 P 0.0000 0.2475(3) 0.1621(2) 0.0124(8) Uani 1 2 d S T P . .
P3 P 0.2087(2) 0.0416(2) 0.16426(15) 0.0129(6) Uani 1 1 d . . . . .
Cu1 Cu 0.11550(10) 0.15750(9) 0.28319(7) 0.0123(3) Uani 1 1 d . . . . .
Cu2 Cu -0.11623(10) -0.07420(9) 0.28882(7) 0.0130(3) Uani 1 1 d . . . . .
Cl5 Cl 0.0000 0.0463(3) 0.3618(2) 0.0162(8) Uani 1 2 d S T P . .
OW2 O 0.0000 0.034(10) 0.420(7) 0.050 Uiso 0.13(3) 2 d S U . . .
C2 C 0.3015(10) 0.3368(9) 0.4796(6) 0.021(3) Uani 1 1 d . . . . .
H2A H 0.2692 0.3875 0.5056 0.026 Uiso 1 1 calc R U . . .
H2B H 0.3518 0.3676 0.4531 0.026 Uiso 1 1 calc R U . . .
C3 C 0.1550(9) 0.2367(10) 0.4730(6) 0.023(3) Uani 1 1 d . . . . .
H3A H 0.1115 0.2035 0.4421 0.028 Uiso 1 1 calc R U . . .
H3B H 0.1180 0.2842 0.4987 0.028 Uiso 1 1 calc R U . . .
N1 N 0.2313(7) 0.2886(7) 0.4334(5) 0.020(2) Uani 1 1 d . . . . .
H1A H 0.2646 0.2419 0.4046 0.024 Uiso 0.75 1 calc R U P . .
H1B H 0.2018 0.3378 0.4044 0.024 Uiso 0.75 1 calc R U P . .


_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
O1 P2 1.549(12) . ?
O1 Cu1 1.989(7) . ?
O1 Cu1 1.989(7) 12 ?
O2 P1 1.515(8) . ?
O2 Cu1 1.942(8) . ?
O3 P2 1.527(8) . ?
O3 Cu2 1.945(8) 10_566 ?
O4 P3 1.521(8) 14_456 ?
O4 Cu2 1.923(8) . ?
O5 P3 1.540(8) 7_545 ?
O5 Cu1 1.951(8) . ?
O6 P1 1.558(12) 10_556 ?
O6 Cu2 1.958(7) . ?
O6 Cu2 1.958(7) 12 ?
O7 P3 1.558(7) . ?
O7 Cu1 1.950(8) . ?
O7 Cu2 1.998(7) 12 ?
F1 P2 1.564(12) . ?
F2 P1 1.550(13) . ?
F3 P3 1.543(9) . ?
P1 O2 1.515(8) 12 ?
P1 O6 1.558(12) 10_566 ?
P2 O3 1.527(8) 12 ?
P3 O4 1.521(8) 14_556 ?
P3 O5 1.540(8) 7_545 ?
Cu1 Cl5 2.697(4) . ?
Cu2 O3 1.945(8) 10_556 ?
Cu2 O7 1.998(7) 12 ?
Cu2 Cl5 2.716(4) . ?
Cl5 OW2 1.17(13) . ?
Cl5 Cu1 2.697(4) 12 ?
Cl5 Cu2 2.716(4) 12 ?
C2 N1 1.489(15) . ?
C2 C3 1.497(17) 13_556 ?
C3 N1 1.496(16) . ?
C3 C2 1.497(17) 13_556 ?

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
P2 O1 Cu1 123.8(3) . . ?
P2 O1 Cu1 123.8(3) . 12 ?
Cu1 O1 Cu1 107.8(5) . 12 ?
P1 O2 Cu1 124.9(5) . . ?
P2 O3 Cu2 124.1(5) . 10_566 ?
P3 O4 Cu2 123.8(5) 14_456 . ?
P3 O5 Cu1 124.1(5) 7_545 . ?
P1 O6 Cu2 122.1(3) 10_556 . ?
P1 O6 Cu2 122.1(3) 10_556 12 ?
Cu2 O6 Cu2 111.3(6) . 12 ?
P3 O7 Cu1 124.5(4) . . ?
P3 O7 Cu2 127.1(5) . 12 ?
Cu1 O7 Cu2 106.2(3) . 12 ?
O2 P1 O2 116.9(6) . 12 ?
O2 P1 F2 106.8(4) . . ?
O2 P1 F2 106.8(4) 12 . ?
O2 P1 O6 108.9(4) . 10_566 ?
O2 P1 O6 108.9(4) 12 10_566 ?
F2 P1 O6 108.3(7) . 10_566 ?
O3 P2 O3 116.5(6) 12 . ?
O3 P2 O1 109.4(4) 12 . ?
O3 P2 O1 109.4(4) . . ?
O3 P2 F1 107.0(4) 12 . ?
O3 P2 F1 107.0(4) . . ?
O1 P2 F1 107.1(7) . . ?
O4 P3 O5 115.0(4) 14_556 7_545 ?
O4 P3 F3 107.8(5) 14_556 . ?
O5 P3 F3 107.5(5) 7_545 . ?
O4 P3 O7 109.1(4) 14_556 . ?
O5 P3 O7 108.7(4) 7_545 . ?
F3 P3 O7 108.6(4) . . ?
O2 Cu1 O7 175.1(3) . . ?
O2 Cu1 O5 89.5(3) . . ?
O7 Cu1 O5 89.8(3) . . ?
O2 Cu1 O1 90.4(4) . . ?
O7 Cu1 O1 90.2(4) . . ?
O5 Cu1 O1 178.1(4) . . ?
O2 Cu1 Cl5 95.7(2) . . ?
O7 Cu1 Cl5 89.1(2) . . ?
O5 Cu1 Cl5 95.6(2) . . ?
O1 Cu1 Cl5 86.3(3) . . ?
O4 Cu2 O3 89.8(3) . 10_556 ?
O4 Cu2 O6 177.9(4) . . ?
O3 Cu2 O6 91.2(4) 10_556 . ?
O4 Cu2 O7 90.3(3) . 12 ?
O3 Cu2 O7 174.9(3) 10_556 12 ?
O6 Cu2 O7 88.6(4) . 12 ?
O4 Cu2 Cl5 98.1(2) . . ?
O3 Cu2 Cl5 97.5(3) 10_556 . ?
O6 Cu2 Cl5 83.6(3) . . ?
O7 Cu2 Cl5 87.6(2) 12 . ?
OW2 Cl5 Cu1 131(4) . 12 ?
OW2 Cl5 Cu1 131(4) . . ?
Cu1 Cl5 Cu1 73.12(12) 12 . ?
OW2 Cl5 Cu2 116(5) . 12 ?
Cu1 Cl5 Cu2 112.89(15) 12 12 ?
Cu1 Cl5 Cu2 71.33(8) . 12 ?
OW2 Cl5 Cu2 116(5) . . ?
Cu1 Cl5 Cu2 71.33(8) 12 . ?
Cu1 Cl5 Cu2 112.89(15) . . ?
Cu2 Cl5 Cu2 73.06(12) 12 . ?
N1 C2 C3 110.7(10) . 13_556 ?
N1 C3 C2 110.8(10) . 13_556 ?
C2 N1 C3 110.7(9) . . ?

_refine_diff_density_max         1.345
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.297

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 1002029'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelx

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H16 Cl0.25 Cu4 F4 N2 O16.88 P5'
_chemical_formula_weight         880.08

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'
Cl Cl 0.1484 0.1585 '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           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

_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, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   13.7220(6)
_cell_length_b                   13.7879(6)
_cell_length_c                   24.8892(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4709.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.483
_exptl_crystal_F_000             3458
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.045
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39448
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_av_R_equivalents  0.1672
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.955
_diffrn_reflns_theta_max         27.832
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2954
_reflns_number_gt                1913
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component 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)+305.6642P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2954
_refine_ls_number_parameters     195
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.0912
_refine_ls_wR_factor_ref         0.1721
_refine_ls_wR_factor_gt          0.1514
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.003
_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
O1 O 0.0000 0.7905(9) 0.7642(5) 0.016(3) Uani 1 2 d S T P . .
O2 O 0.0940(7) 0.7036(7) 0.6788(4) 0.023(2) Uani 1 1 d . . . . .
O3 O 0.0000 0.5791(13) 0.7317(4) 0.021(3) Uani 1 2 d S T P . .
O4 O 0.2676(8) 1.0280(7) 0.8171(4) 0.024(2) Uani 1 1 d . . . . .
O5 O 0.1409(7) 0.9338(7) 0.7667(3) 0.0160(18) Uani 1 1 d . . . . .
O6 O 0.2334(8) 0.8433(8) 0.6813(4) 0.025(2) Uani 1 1 d . . . . .
O7 O 0.0931(8) 0.6684(7) 0.8171(3) 0.020(2) Uani 1 1 d . . . . .
OW2 O 0.257(2) 0.9954(19) 0.9469(10) 0.051(7) Uiso 0.5 1 d . . P . .
F1 F 0.0000 0.5765(14) 0.6308(4) 0.043(3) Uani 1 2 d S T P . .
F2 F 0.1400(8) 0.9380(9) 0.8679(3) 0.046(2) Uani 1 1 d . . . . .
F3 F 0.0000 0.7962(12) 0.8648(6) 0.044(4) Uani 1 2 d S T P . .
P1 P 0.0000 0.6458(4) 0.6806(2) 0.0170(12) Uani 1 2 d S T P . .
P2 P 0.0000 0.7286(4) 0.8154(2) 0.0175(12) Uani 1 2 d S T P . .
P3 P 0.2083(3) 0.9358(3) 0.81701(14) 0.0177(7) Uani 1 1 d . . . . .
Cu1 Cu 0.11539(12) 1.05114(12) 0.72391(6) 0.0170(4) Uani 1 1 d . . . . .
Cu2 Cu 0.11685(13) 0.82004(12) 0.72158(6) 0.0179(4) Uani 1 1 d . . . . .
C1 C 0.1638(10) 0.2020(14) 0.9765(5) 0.039(5) Uani 1 1 d . . . . .
H4A H 0.1743 0.1351 0.9870 0.047 Uiso 1 1 calc R U . . .
H4B H 0.1038 0.2053 0.9559 0.047 Uiso 1 1 calc R U . . .
C2 C 0.2478(12) 0.2365(13) 0.9424(5) 0.038(4) Uani 1 1 d . . . . .
H2 H 0.2351 0.3034 0.9312 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1550(12) 0.2666(16) 1.0274(5) 0.053(6) Uani 1 1 d . . . . .
H3A H 0.1398 0.3328 1.0172 0.064 Uiso 1 1 calc R U . . .
H3B H 0.1030 0.2428 1.0503 0.064 Uiso 1 1 calc R U . . .
N1 N 0.2543(10) 0.1750(10) 0.8942(4) 0.029(3) Uani 1 1 d . . . . .
H1A H 0.3043 0.1943 0.8741 0.044 Uiso 1 1 calc R U . . .
H1B H 0.1994 0.1799 0.8754 0.044 Uiso 1 1 calc R U . . .
H1C H 0.2632 0.1135 0.9040 0.044 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0000 0.9401(12) 0.6749(4) 0.043(3) Uani 0.191(18) 2 d S T P . .
OP1 O 0.0000 0.9401(12) 0.6749(4) 0.043(3) Uani 0.809(18) 2 d S T P . .
OP2 O 0.0000 0.8419(17) 0.5930(16) 0.056(11) Uiso 0.494(12) 2 d DS . . . .
OP3 O -0.0997(17) 0.973(3) 0.5901(12) 0.056(6) Uiso 0.42(3) 1 d D . . . .
OP4 O 0.0000 1.0504(18) 0.5926(15) 0.056(6) Uiso 0.44(4) 2 d DS . . . .
OP5 O -0.086(2) 0.891(3) 0.5897(15) 0.056(6) Uiso 0.35(3) 1 d D . . . .
OP6 O 0.065(3) 1.026(3) 0.5913(16) 0.056(6) Uiso 0.32(3) 1 d D . . . .
P P 0.0000 0.9458(6) 0.6142(2) 0.031(2) Uani 0.809(18) 2 d DS T P . .
PX P 0.0000 0.984(3) 0.5461(19) 0.067(18) Uiso 0.20(3) 2 d S . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 P2 1.533(14) . ?
O1 Cu2 1.965(8) . ?
O1 Cu2 1.966(8) 12 ?
O2 P1 1.516(11) . ?
O2 Cu2 1.953(10) . ?
O3 P1 1.571(15) . ?
O3 Cu1 1.968(7) 10_557 ?
O3 Cu1 1.968(7) 3_546 ?
O4 P3 1.510(10) . ?
O4 Cu1 1.929(11) 7_546 ?
O5 P3 1.556(9) . ?
O5 Cu2 1.957(10) . ?
O5 Cu1 1.969(9) . ?
O6 P3 1.506(13) 7_546 ?
O6 Cu2 1.915(11) . ?
O7 P2 1.525(13) . ?
O7 Cu1 1.935(11) 10_557 ?
F1 P1 1.565(15) . ?
F2 P3 1.575(9) . ?
F3 P2 1.543(15) . ?
P1 O2 1.516(11) 12 ?
P2 O7 1.525(13) 12 ?
P3 O6 1.506(13) 7_546 ?
Cu1 O4 1.929(11) 7_546 ?
Cu1 O7 1.936(11) 10_567 ?
Cu1 O3 1.968(7) 10_567 ?
Cu1 Cl1 2.518(11) . ?
Cu2 Cl1 2.581(11) . ?
C1 C2 1.51(2) . ?
C1 C3 1.55(2) . ?
C2 N1 1.472(17) . ?
C2 C3 1.53(2) 13_557 ?
C3 C2 1.53(2) 13_557 ?
Cl1 P 1.512(12) . ?
Cl1 Cu1 2.517(11) 12 ?
Cl1 Cu2 2.581(11) 12 ?
OP2 OP5 1.36(4) . ?
OP2 OP5 1.36(4) 12 ?
OP2 P 1.527(19) . ?
OP3 OP6 0.87(5) 12 ?
OP3 OP5 1.14(5) . ?
OP3 P 1.539(18) . ?
OP3 OP4 1.74(4) . ?
OP3 PX 1.76(4) . ?
OP4 OP6 0.96(5) . ?
OP4 OP6 0.96(5) 12 ?
OP4 PX 1.47(6) . ?
OP4 P 1.54(2) . ?
OP4 OP3 1.74(4) 12 ?
OP5 P 1.526(19) . ?
OP5 PX 2.05(5) . ?
OP6 OP3 0.87(5) 12 ?
OP6 P 1.527(19) . ?
OP6 PX 1.54(5) . ?
OP6 OP6 1.78(9) 12 ?
P OP5 1.526(19) 12 ?
P OP6 1.527(19) 12 ?
P OP3 1.539(18) 12 ?
P PX 1.78(5) . ?
PX OP6 1.54(5) 12 ?
PX OP3 1.76(4) 12 ?
PX OP5 2.05(5) 12 ?
PX PX 2.34(9) 9_576 ?

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
P2 O1 Cu2 124.3(3) . . ?
P2 O1 Cu2 124.3(3) . 12 ?
Cu2 O1 Cu2 109.3(6) . 12 ?
P1 O2 Cu2 123.5(6) . . ?
P1 O3 Cu1 124.7(4) . 10_557 ?
P1 O3 Cu1 124.7(4) . 3_546 ?
Cu1 O3 Cu1 107.1(6) 10_557 3_546 ?
P3 O4 Cu1 126.0(6) . 7_546 ?
P3 O5 Cu2 125.2(5) . . ?
P3 O5 Cu1 121.8(7) . . ?
Cu2 O5 Cu1 108.5(3) . . ?
P3 O6 Cu2 124.8(6) 7_546 . ?
P2 O7 Cu1 125.0(6) . 10_557 ?
O2 P1 O2 116.5(8) . 12 ?
O2 P1 F1 107.3(5) . . ?
O2 P1 F1 107.3(5) 12 . ?
O2 P1 O3 109.4(5) . . ?
O2 P1 O3 109.4(5) 12 . ?
F1 P1 O3 106.5(9) . . ?
O7 P2 O7 113.8(8) 12 . ?
O7 P2 O1 109.0(5) 12 . ?
O7 P2 O1 109.0(5) . . ?
O7 P2 F3 107.9(5) 12 . ?
O7 P2 F3 107.9(5) . . ?
O1 P2 F3 109.1(8) . . ?
O6 P3 O4 115.3(6) 7_546 . ?
O6 P3 O5 108.9(5) 7_546 . ?
O4 P3 O5 109.6(6) . . ?
O6 P3 F2 108.0(6) 7_546 . ?
O4 P3 F2 107.7(7) . . ?
O5 P3 F2 107.1(6) . . ?
O4 Cu1 O7 89.5(4) 7_546 10_567 ?
O4 Cu1 O3 177.0(5) 7_546 10_567 ?
O7 Cu1 O3 90.3(6) 10_567 10_567 ?
O4 Cu1 O5 90.1(4) 7_546 . ?
O7 Cu1 O5 178.4(4) 10_567 . ?
O3 Cu1 O5 90.0(4) 10_567 . ?
O4 Cu1 Cl1 99.6(4) 7_546 . ?
O7 Cu1 Cl1 98.8(4) 10_567 . ?
O3 Cu1 Cl1 83.4(4) 10_567 . ?
O5 Cu1 Cl1 82.8(4) . . ?
O6 Cu2 O2 89.2(4) . . ?
O6 Cu2 O5 91.5(4) . . ?
O2 Cu2 O5 177.9(4) . . ?
O6 Cu2 O1 177.3(5) . . ?
O2 Cu2 O1 89.6(5) . . ?
O5 Cu2 O1 89.6(4) . . ?
O6 Cu2 Cl1 100.1(3) . . ?
O2 Cu2 Cl1 100.5(4) . . ?
O5 Cu2 Cl1 81.3(4) . . ?
O1 Cu2 Cl1 82.5(3) . . ?
C2 C1 C3 109.7(14) . . ?
N1 C2 C1 108.8(14) . . ?
N1 C2 C3 109.4(13) . 13_557 ?
C1 C2 C3 112.4(12) . 13_557 ?
C2 C3 C1 108.4(14) 13_557 . ?
P Cl1 Cu1 116.9(6) . 12 ?
P Cl1 Cu1 116.9(6) . . ?
Cu1 Cl1 Cu1 77.9(4) 12 . ?
P Cl1 Cu2 118.8(6) . . ?
Cu1 Cl1 Cu2 124.2(4) 12 . ?
Cu1 Cl1 Cu2 77.36(19) . . ?
P Cl1 Cu2 118.8(6) . 12 ?
Cu1 Cl1 Cu2 77.36(19) 12 12 ?
Cu1 Cl1 Cu2 124.2(4) . 12 ?
Cu2 Cl1 Cu2 76.8(4) . 12 ?
OP5 OP2 OP5 120(3) . 12 ?
OP5 OP2 P 63.5(13) . . ?
OP5 OP2 P 63.5(13) 12 . ?
OP6 OP3 OP5 137(3) 12 . ?
OP6 OP3 P 72.7(19) 12 . ?
OP5 OP3 P 67.5(16) . . ?
OP6 OP3 OP4 19(2) 12 . ?
OP5 OP3 OP4 118(2) . . ?
P OP3 OP4 55.6(11) . . ?
OP6 OP3 PX 61(4) 12 . ?
OP5 OP3 PX 87(3) . . ?
P OP3 PX 64.8(15) . . ?
OP4 OP3 PX 50(2) . . ?
OP6 OP4 OP6 138(5) . 12 ?
OP6 OP4 PX 76(4) . . ?
OP6 OP4 PX 76(4) 12 . ?
OP6 OP4 P 71.1(18) . . ?
OP6 OP4 P 71.1(18) 12 . ?
PX OP4 P 72(2) . . ?
OP6 OP4 OP3 17(2) . 12 ?
OP6 OP4 OP3 121(3) 12 12 ?
PX OP4 OP3 65.9(18) . 12 ?
P OP4 OP3 55.6(11) . 12 ?
OP6 OP4 OP3 121(3) . . ?
OP6 OP4 OP3 17(2) 12 . ?
PX OP4 OP3 65.9(18) . . ?
P OP4 OP3 55.6(11) . . ?
OP3 OP4 OP3 104(3) 12 . ?
OP3 OP5 OP2 129(2) . . ?
OP3 OP5 P 68.7(16) . . ?
OP2 OP5 P 63.6(13) . . ?
OP3 OP5 PX 59(3) . . ?
OP2 OP5 PX 81(2) . . ?
P OP5 PX 57.2(15) . . ?
OP3 OP6 OP4 144(4) 12 . ?
OP3 OP6 P 74(2) 12 . ?
OP4 OP6 P 72.6(19) . . ?
OP3 OP6 PX 89(4) 12 . ?
OP4 OP6 PX 67(4) . . ?
P OP6 PX 71(2) . . ?
OP3 OP6 OP6 123(3) 12 12 ?
OP4 OP6 OP6 21(2) . 12 ?
P OP6 OP6 54(2) . 12 ?
PX OP6 OP6 55(2) . 12 ?
Cl1 P OP5 112.0(16) . . ?
Cl1 P OP5 112.0(16) . 12 ?
OP5 P OP5 101(3) . 12 ?
Cl1 P OP6 114.2(17) . 12 ?
OP5 P OP6 76(3) . 12 ?
OP5 P OP6 131(2) 12 12 ?
Cl1 P OP6 114.2(17) . . ?
OP5 P OP6 131(2) . . ?
OP5 P OP6 76(3) 12 . ?
OP6 P OP6 71(4) 12 . ?
Cl1 P OP2 107.3(17) . . ?
OP5 P OP2 52.9(16) . . ?
OP5 P OP2 52.9(16) 12 . ?
OP6 P OP2 123(2) 12 . ?
OP6 P OP2 123(2) . . ?
Cl1 P OP3 113.7(12) . . ?
OP5 P OP3 43.8(19) . . ?
OP5 P OP3 130.4(19) 12 . ?
OP6 P OP3 33(2) 12 . ?
OP6 P OP3 101(3) . . ?
OP2 P OP3 95.2(17) . . ?
Cl1 P OP3 113.7(12) . 12 ?
OP5 P OP3 130.4(18) . 12 ?
OP5 P OP3 43.8(19) 12 12 ?
OP6 P OP3 101(3) 12 12 ?
OP6 P OP3 33(2) . 12 ?
OP2 P OP3 95.2(17) . 12 ?
OP3 P OP3 125(3) . 12 ?
Cl1 P OP4 113.4(17) . . ?
OP5 P OP4 108.9(18) . . ?
OP5 P OP4 108.9(18) 12 . ?
OP6 P OP4 36(2) 12 . ?
OP6 P OP4 36(2) . . ?
OP2 P OP4 139.2(19) . . ?
OP3 P OP4 68.8(16) . . ?
OP3 P OP4 68.8(16) 12 . ?
Cl1 P PX 165.4(17) . . ?
OP5 P PX 76.5(18) . . ?
OP5 P PX 76.5(18) 12 . ?
OP6 P PX 55.0(19) 12 . ?
OP6 P PX 55.0(19) . . ?
OP2 P PX 87(2) . . ?
OP3 P PX 63.6(13) . . ?
OP3 P PX 63.6(13) 12 . ?
OP4 P PX 52(2) . . ?
OP4 PX OP6 37(2) . . ?
OP4 PX OP6 37(2) . 12 ?
OP6 PX OP6 71(4) . 12 ?
OP4 PX OP3 64(2) . . ?
OP6 PX OP3 92(3) . . ?
OP6 PX OP3 30(2) 12 . ?
OP4 PX OP3 64(2) . 12 ?
OP6 PX OP3 30(2) . 12 ?
OP6 PX OP3 92(3) 12 12 ?
OP3 PX OP3 102(3) . 12 ?
OP4 PX P 55.7(18) . . ?
OP6 PX P 54.2(16) . . ?
OP6 PX P 54.2(16) 12 . ?
OP3 PX P 51.6(14) . . ?
OP3 PX P 51.6(14) 12 . ?
OP4 PX OP5 88(2) . . ?
OP6 PX OP5 100(2) . . ?
OP6 PX OP5 61(2) 12 . ?
OP3 PX OP5 33.7(17) . . ?
OP3 PX OP5 93(2) 12 . ?
P PX OP5 46.2(12) . . ?
OP4 PX OP5 88(2) . 12 ?
OP6 PX OP5 61(2) . 12 ?
OP6 PX OP5 100(2) 12 12 ?
OP3 PX OP5 93(2) . 12 ?
OP3 PX OP5 33.7(17) 12 12 ?
P PX OP5 46.2(12) . 12 ?
OP5 PX OP5 70(2) . 12 ?
OP4 PX PX 131(4) . 9_576 ?
OP6 PX PX 130(3) . 9_576 ?
OP6 PX PX 130(3) 12 9_576 ?
OP3 PX PX 128.9(14) . 9_576 ?
OP3 PX PX 128.9(14) 12 9_576 ?
P PX PX 173(4) . 9_576 ?
OP5 PX PX 129(2) . 9_576 ?
OP5 PX PX 129(2) 12 9_576 ?


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

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 1002030'
