# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1505955'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Schirin Hanf'
_cambridge_user_crsid            sh811
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SH170
_cambridge_data_id               DW_B2_0122
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 Cl2 Li2 N4 O2 P2'
_chemical_formula_sum            'C22 H22 Cl2 Li2 N4 O2 P2'
_chemical_formula_weight         521.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.6580(3)
_cell_length_b                   13.2919(4)
_cell_length_c                   10.1121(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.7640(10)
_cell_angle_gamma                90
_cell_volume                     1282.97(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      66.65

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.670
_shelx_estimated_absorpt_T_min   0.486
_shelx_estimated_absorpt_T_max   0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5834
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17882
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         5.538
_diffrn_reflns_theta_max         66.660
_diffrn_reflns_theta_full        66.660
_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             2262
_reflns_number_gt                2054
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0501P)²+1.3121P] 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         2262
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.066

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
Cl1 Cl 0.59806(6) 0.48122(5) 0.67044(5) 0.03179(18) Uani 1 1 d . . . . .
P1 P 0.73313(6) 0.35860(5) 0.19082(6) 0.03241(19) Uani 1 1 d . . . . .
O1 O 0.8466(2) 0.31207(16) 0.10377(18) 0.0478(5) Uani 1 1 d . . . . .
N1 N 0.6814(2) 0.29462(15) 0.4289(2) 0.0322(5) Uani 1 1 d . . . . .
N2 N 0.7761(2) 0.50322(14) 0.3777(2) 0.0303(4) Uani 1 1 d . . . . .
Li1 Li 0.6046(4) 0.4417(3) 0.4445(4) 0.0346(9) Uani 1 1 d . . . . .
C1 C 0.8153(4) 0.3230(3) -0.0390(3) 0.0678(10) Uani 1 1 d . . . . .
H1A H 0.7169 0.3057 -0.0690 0.102 Uiso 1 1 calc R U . . .
H1B H 0.8755 0.2780 -0.0818 0.102 Uiso 1 1 calc R U . . .
H1C H 0.8320 0.3927 -0.0636 0.102 Uiso 1 1 calc R U . . .
C11 C 0.7570(2) 0.26985(18) 0.3324(2) 0.0299(5) Uani 1 1 d . . . . .
C12 C 0.8425(3) 0.18614(19) 0.3393(3) 0.0382(6) Uani 1 1 d . . . . .
H12 H 0.8937 0.1705 0.2689 0.046 Uiso 1 1 calc R U . . .
C13 C 0.8516(3) 0.1258(2) 0.4515(3) 0.0487(8) Uani 1 1 d . . . . .
H13 H 0.9101 0.0680 0.4595 0.058 Uiso 1 1 calc R U . . .
C14 C 0.7753(3) 0.1496(2) 0.5518(3) 0.0515(8) Uani 1 1 d . . . . .
H14 H 0.7799 0.1087 0.6293 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6921(3) 0.2346(2) 0.5367(3) 0.0424(6) Uani 1 1 d . . . . .
H15 H 0.6399 0.2514 0.6060 0.051 Uiso 1 1 calc R U . . .
C21 C 0.8356(2) 0.46226(18) 0.2786(2) 0.0302(5) Uani 1 1 d . . . . .
C22 C 0.9597(3) 0.4982(2) 0.2434(3) 0.0393(6) Uani 1 1 d . . . . .
H22 H 0.9998 0.4677 0.1731 0.047 Uiso 1 1 calc R U . . .
C23 C 1.0243(3) 0.5800(2) 0.3135(3) 0.0430(7) Uani 1 1 d . . . . .
H23 H 1.1100 0.6057 0.2924 0.052 Uiso 1 1 calc R U . . .
C24 C 0.9628(3) 0.6233(2) 0.4135(3) 0.0382(6) Uani 1 1 d . . . . .
H24 H 1.0037 0.6803 0.4609 0.046 Uiso 1 1 calc R U . . .
C25 C 0.8401(3) 0.58180(18) 0.4435(3) 0.0347(6) Uani 1 1 d . . . . .
H25 H 0.7991 0.6105 0.5143 0.042 Uiso 1 1 calc R U . . .


_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
Cl1 Li1 2.353(4) 3_666 ?
Cl1 Li1 2.354(4) . ?
P1 O1 1.6289(19) . ?
P1 C11 1.842(2) . ?
P1 C21 1.843(3) . ?
O1 C1 1.437(4) . ?
N1 C15 1.342(3) . ?
N1 C11 1.346(3) . ?
N1 Li1 2.106(5) . ?
N2 C25 1.338(3) . ?
N2 C21 1.344(3) . ?
N2 Li1 2.052(5) . ?
Li1 Cl1 2.353(4) 3_666 ?
Li1 Li1 2.904(8) 3_666 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C12 1.381(3) . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C21 C22 1.386(4) . ?
C22 C23 1.393(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?

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
Li1 Cl1 Li1 76.17(16) 3_666 . ?
O1 P1 C11 99.32(11) . . ?
O1 P1 C21 100.84(11) . . ?
C11 P1 C21 96.31(10) . . ?
C1 O1 P1 116.7(2) . . ?
C15 N1 C11 117.4(2) . . ?
C15 N1 Li1 118.4(2) . . ?
C11 N1 Li1 121.2(2) . . ?
C25 N2 C21 118.0(2) . . ?
C25 N2 Li1 118.8(2) . . ?
C21 N2 Li1 122.8(2) . . ?
N2 Li1 N1 91.95(18) . . ?
N2 Li1 Cl1 108.44(19) . 3_666 ?
N1 Li1 Cl1 130.0(2) . 3_666 ?
N2 Li1 Cl1 111.89(19) . . ?
N1 Li1 Cl1 109.98(19) . . ?
Cl1 Li1 Cl1 103.83(16) 3_666 . ?
N2 Li1 Li1 124.0(3) . 3_666 ?
N1 Li1 Li1 143.0(3) . 3_666 ?
Cl1 Li1 Li1 51.94(13) 3_666 3_666 ?
Cl1 Li1 Li1 51.89(13) . 3_666 ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C11 C12 123.1(2) . . ?
N1 C11 P1 112.91(17) . . ?
C12 C11 P1 124.0(2) . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 118.3(3) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
N1 C15 C14 123.2(3) . . ?
N1 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N2 C21 C22 122.4(2) . . ?
N2 C21 P1 113.75(17) . . ?
C22 C21 P1 123.7(2) . . ?
C21 C22 C23 118.4(3) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 119.4(2) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 118.4(2) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
N2 C25 C24 123.3(2) . . ?
N2 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?

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
C11 P1 O1 C1 148.9(2) . . . . ?
C21 P1 O1 C1 -112.8(2) . . . . ?
C15 N1 C11 C12 0.6(3) . . . . ?
Li1 N1 C11 C12 160.7(2) . . . . ?
C15 N1 C11 P1 -179.75(18) . . . . ?
Li1 N1 C11 P1 -19.7(3) . . . . ?
O1 P1 C11 N1 175.35(17) . . . . ?
C21 P1 C11 N1 73.23(18) . . . . ?
O1 P1 C11 C12 -5.1(2) . . . . ?
C21 P1 C11 C12 -107.2(2) . . . . ?
N1 C11 C12 C13 -0.7(4) . . . . ?
P1 C11 C12 C13 179.76(19) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C11 N1 C15 C14 -0.5(4) . . . . ?
Li1 N1 C15 C14 -161.1(3) . . . . ?
C13 C14 C15 N1 0.4(4) . . . . ?
C25 N2 C21 C22 0.3(3) . . . . ?
Li1 N2 C21 C22 -173.2(2) . . . . ?
C25 N2 C21 P1 -177.26(17) . . . . ?
Li1 N2 C21 P1 9.3(3) . . . . ?
O1 P1 C21 N2 -168.35(17) . . . . ?
C11 P1 C21 N2 -67.57(18) . . . . ?
O1 P1 C21 C22 14.2(2) . . . . ?
C11 P1 C21 C22 114.9(2) . . . . ?
N2 C21 C22 C23 -0.2(4) . . . . ?
P1 C21 C22 C23 177.06(19) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C22 C23 C24 C25 1.8(4) . . . . ?
C21 N2 C25 C24 0.8(3) . . . . ?
Li1 N2 C25 C24 174.4(2) . . . . ?
C23 C24 C25 N2 -1.8(4) . . . . ?

####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 1505956'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Schirin Hanf'
_cambridge_user_crsid            sh811
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SH199
_cambridge_data_id               DW_B2_0141
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H44 Cu2 N6 O2 P2 2+, 2(F6 P -)'
_chemical_formula_sum            'C34 H44 Cu2 F12 N6 O2 P4'
_chemical_formula_weight         1047.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.3510(2)
_cell_length_b                   10.4256(2)
_cell_length_c                   20.5378(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.8680(10)
_cell_angle_gamma                90
_cell_volume                     2213.57(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      4.28
_cell_measurement_theta_max      66.60

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.358
_shelx_estimated_absorpt_T_min   0.633
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6378
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24637
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.276
_diffrn_reflns_theta_max         66.736
_diffrn_reflns_theta_full        66.736
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3921
_reflns_number_gt                3372
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0366P)²+1.5758P] 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         3921
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0755
_refine_ls_wR_factor_gt          0.0710
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.052

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
Cu1 Cu 0.61228(3) 0.48447(3) 0.56583(2) 0.02680(10) Uani 1 1 d . . . . .
P1 P 0.58003(5) 0.43050(5) 0.42439(2) 0.02002(12) Uani 1 1 d . . . . .
O1 O 0.61232(14) 0.38122(15) 0.35134(6) 0.0291(3) Uani 1 1 d . . . . .
N1 N 0.73808(16) 0.56654(17) 0.50369(9) 0.0274(4) Uani 1 1 d . . . . .
N2 N 0.61405(15) 0.31260(16) 0.47802(7) 0.0212(3) Uani 1 1 d . . . . .
N3 N 0.71115(19) 0.40041(18) 0.63740(9) 0.0350(4) Uani 1 1 d . . . . .
C1 C 0.5079(2) 0.2182(2) 0.48479(10) 0.0257(4) Uani 1 1 d . . . . .
H1A H 0.5210 0.1454 0.4549 0.031 Uiso 1 1 calc R U . . .
H1B H 0.4246 0.2594 0.4714 0.031 Uiso 1 1 calc R U . . .
C2 C 0.5000(3) 0.1674(2) 0.55338(12) 0.0437(6) Uani 1 1 d . . . . .
H2A H 0.5783 0.1180 0.5652 0.066 Uiso 1 1 calc R U . . .
H2B H 0.4240 0.1119 0.5557 0.066 Uiso 1 1 calc R U . . .
H2C H 0.4928 0.2394 0.5837 0.066 Uiso 1 1 calc R U . . .
C3 C 0.74566(19) 0.2541(2) 0.48483(10) 0.0265(4) Uani 1 1 d . . . . .
H3A H 0.7576 0.2173 0.5292 0.032 Uiso 1 1 calc R U . . .
H3B H 0.8106 0.3231 0.4810 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7727(2) 0.1511(3) 0.43610(12) 0.0464(7) Uani 1 1 d . . . . .
H4A H 0.7127 0.0795 0.4412 0.070 Uiso 1 1 calc R U . . .
H4B H 0.8618 0.1207 0.4435 0.070 Uiso 1 1 calc R U . . .
H4C H 0.7613 0.1861 0.3919 0.070 Uiso 1 1 calc R U . . .
C5 C 0.7621(2) 0.3603(2) 0.68303(11) 0.0360(5) Uani 1 1 d . . . . .
C6 C 0.8278(3) 0.3088(3) 0.74212(12) 0.0551(8) Uani 1 1 d . . . . .
H6A H 0.8664 0.3793 0.7680 0.083 Uiso 1 1 calc R U . . .
H6B H 0.8959 0.2493 0.7301 0.083 Uiso 1 1 calc R U . . .
H6C H 0.7651 0.2633 0.7679 0.083 Uiso 1 1 calc R U . . .
C11 C 0.7195(2) 0.5349(2) 0.44006(10) 0.0258(4) Uani 1 1 d . . . . .
C12 C 0.7923(2) 0.5877(2) 0.39194(12) 0.0380(5) Uani 1 1 d . . . . .
H12 H 0.7789 0.5619 0.3477 0.046 Uiso 1 1 calc R U . . .
C13 C 0.8850(2) 0.6788(3) 0.40971(14) 0.0480(7) Uani 1 1 d . . . . .
H13 H 0.9358 0.7171 0.3777 0.058 Uiso 1 1 calc R U . . .
C14 C 0.9023(2) 0.7128(2) 0.47416(15) 0.0472(7) Uani 1 1 d . . . . .
H14 H 0.9641 0.7764 0.4871 0.057 Uiso 1 1 calc R U . . .
C15 C 0.8295(2) 0.6542(2) 0.51992(13) 0.0384(6) Uani 1 1 d . . . . .
H15 H 0.8443 0.6764 0.5645 0.046 Uiso 1 1 calc R U . . .
C21 C 0.51512(19) 0.3875(2) 0.30097(9) 0.0236(4) Uani 1 1 d . . . . .
C22 C 0.4058(2) 0.3130(2) 0.30331(10) 0.0300(5) Uani 1 1 d . . . . .
H22 H 0.3950 0.2561 0.3388 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3114(2) 0.3222(2) 0.25294(11) 0.0347(5) Uani 1 1 d . . . . .
H23 H 0.2352 0.2716 0.2539 0.042 Uiso 1 1 calc R U . . .
C24 C 0.3282(2) 0.4049(2) 0.20158(10) 0.0352(5) Uani 1 1 d . . . . .
H24 H 0.2634 0.4121 0.1674 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4396(2) 0.4771(2) 0.20018(11) 0.0376(6) Uani 1 1 d . . . . .
H25 H 0.4515 0.5330 0.1645 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5342(2) 0.4692(2) 0.24992(10) 0.0327(5) Uani 1 1 d . . . . .
H26 H 0.6108 0.5193 0.2488 0.039 Uiso 1 1 calc R U . . .
P2 P 0.87691(5) 0.97294(5) 0.63914(3) 0.02687(13) Uani 1 1 d . . . . .
F1 F 0.73995(15) 0.91221(18) 0.61964(9) 0.0650(5) Uani 1 1 d . . . . .
F2 F 0.81598(19) 1.11195(15) 0.63430(8) 0.0645(5) Uani 1 1 d . . . . .
F3 F 0.90715(17) 0.97981(17) 0.56427(7) 0.0589(4) Uani 1 1 d . . . . .
F4 F 0.93888(16) 0.83349(14) 0.64376(8) 0.0544(4) Uani 1 1 d . . . . .
F5 F 0.84722(16) 0.96542(17) 0.71443(7) 0.0566(4) Uani 1 1 d . . . . .
F6 F 1.01426(16) 1.03293(16) 0.65904(9) 0.0604(5) 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
Cu1 N3 1.9558(19) . ?
Cu1 N1 2.0549(18) . ?
Cu1 P1 2.1975(6) 3_666 ?
P1 O1 1.6360(14) . ?
P1 N2 1.6762(16) . ?
P1 C11 1.824(2) . ?
P1 Cu1 2.1975(6) 3_666 ?
O1 C21 1.408(2) . ?
N1 C15 1.345(3) . ?
N1 C11 1.352(3) . ?
N2 C1 1.487(3) . ?
N2 C3 1.493(2) . ?
N3 C5 1.132(3) . ?
C1 C2 1.511(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.504(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.464(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C12 1.386(3) . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C21 C26 1.373(3) . ?
C21 C22 1.376(3) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
P2 F2 1.5817(15) . ?
P2 F1 1.5856(16) . ?
P2 F3 1.5860(15) . ?
P2 F6 1.5879(16) . ?
P2 F4 1.5900(15) . ?
P2 F5 1.5935(15) . ?

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
N3 Cu1 N1 109.23(8) . . ?
N3 Cu1 P1 123.67(6) . 3_666 ?
N1 Cu1 P1 119.60(5) . 3_666 ?
O1 P1 N2 109.05(8) . . ?
O1 P1 C11 98.80(9) . . ?
N2 P1 C11 100.56(9) . . ?
O1 P1 Cu1 115.99(5) . 3_666 ?
N2 P1 Cu1 113.40(6) . 3_666 ?
C11 P1 Cu1 117.12(7) . 3_666 ?
C21 O1 P1 119.19(12) . . ?
C15 N1 C11 118.0(2) . . ?
C15 N1 Cu1 126.05(16) . . ?
C11 N1 Cu1 115.78(14) . . ?
C1 N2 C3 113.35(15) . . ?
C1 N2 P1 114.51(12) . . ?
C3 N2 P1 121.45(13) . . ?
C5 N3 Cu1 172.79(19) . . ?
N2 C1 C2 113.18(17) . . ?
N2 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N2 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 115.39(17) . . ?
N2 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
N2 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 C6 179.9(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C11 C12 122.4(2) . . ?
N1 C11 P1 112.90(15) . . ?
C12 C11 P1 124.38(17) . . ?
C11 C12 C13 118.6(2) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 119.1(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.5(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N1 C15 C14 122.3(2) . . ?
N1 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C26 C21 C22 121.82(19) . . ?
C26 C21 O1 117.73(18) . . ?
C22 C21 O1 120.44(18) . . ?
C21 C22 C23 118.9(2) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.7(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 121.0(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 118.5(2) . . ?
C21 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
F2 P2 F1 90.08(10) . . ?
F2 P2 F3 89.72(9) . . ?
F1 P2 F3 89.46(10) . . ?
F2 P2 F6 90.25(10) . . ?
F1 P2 F6 179.58(10) . . ?
F3 P2 F6 90.81(10) . . ?
F2 P2 F4 179.65(12) . . ?
F1 P2 F4 90.17(10) . . ?
F3 P2 F4 90.03(9) . . ?
F6 P2 F4 89.51(9) . . ?
F2 P2 F5 90.59(9) . . ?
F1 P2 F5 90.69(10) . . ?
F3 P2 F5 179.65(10) . . ?
F6 P2 F5 89.04(10) . . ?
F4 P2 F5 89.65(9) . . ?

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
N2 P1 O1 C21 125.30(15) . . . . ?
C11 P1 O1 C21 -130.24(16) . . . . ?
Cu1 P1 O1 C21 -4.19(17) 3_666 . . . ?
O1 P1 N2 C1 -85.22(14) . . . . ?
C11 P1 N2 C1 171.54(14) . . . . ?
Cu1 P1 N2 C1 45.67(14) 3_666 . . . ?
O1 P1 N2 C3 56.93(16) . . . . ?
C11 P1 N2 C3 -46.31(16) . . . . ?
Cu1 P1 N2 C3 -172.18(12) 3_666 . . . ?
C3 N2 C1 C2 69.5(2) . . . . ?
P1 N2 C1 C2 -145.23(16) . . . . ?
C1 N2 C3 C4 59.8(2) . . . . ?
P1 N2 C3 C4 -82.7(2) . . . . ?
C15 N1 C11 C12 1.1(3) . . . . ?
Cu1 N1 C11 C12 176.61(17) . . . . ?
C15 N1 C11 P1 -172.92(16) . . . . ?
Cu1 N1 C11 P1 2.56(19) . . . . ?
O1 P1 C11 N1 -164.59(15) . . . . ?
N2 P1 C11 N1 -53.19(16) . . . . ?
Cu1 P1 C11 N1 70.14(16) 3_666 . . . ?
O1 P1 C11 C12 21.5(2) . . . . ?
N2 P1 C11 C12 132.9(2) . . . . ?
Cu1 P1 C11 C12 -103.77(19) 3_666 . . . ?
N1 C11 C12 C13 -1.8(4) . . . . ?
P1 C11 C12 C13 171.54(19) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C13 C14 C15 1.3(4) . . . . ?
C11 N1 C15 C14 0.8(3) . . . . ?
Cu1 N1 C15 C14 -174.11(18) . . . . ?
C13 C14 C15 N1 -2.1(4) . . . . ?
P1 O1 C21 C26 114.65(19) . . . . ?
P1 O1 C21 C22 -65.9(2) . . . . ?
C26 C21 C22 C23 -0.9(3) . . . . ?
O1 C21 C22 C23 179.60(19) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C22 C21 C26 C25 0.8(3) . . . . ?
O1 C21 C26 C25 -179.7(2) . . . . ?
C24 C25 C26 C21 0.2(4) . . . . ?

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1505957'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Schirin Hanf'
_cambridge_user_crsid            sh811
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SH142
_cambridge_data_id               DW_B1_0137
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H60 Cl6 Li6 N6 O4 P2'
_chemical_formula_sum            'C40 H60 Cl6 Li6 N6 O4 P2'
_chemical_formula_weight         1005.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.9913(3)
_cell_length_b                   11.7487(3)
_cell_length_c                   12.2632(4)
_cell_angle_alpha                105.4860(14)
_cell_angle_beta                 99.1063(14)
_cell_angle_gamma                115.1390(13)
_cell_volume                     1312.84(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      3.94
_cell_measurement_theta_max      66.61

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.894
_shelx_estimated_absorpt_T_min   0.631
_shelx_estimated_absorpt_T_max   0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5921
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36815
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.936
_diffrn_reflns_theta_max         66.733
_diffrn_reflns_theta_full        66.733
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4628
_reflns_number_gt                3711
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0564P)²+1.7735P] 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         4628
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.065

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
Cl1 Cl 0.57931(8) 0.32960(8) 0.55476(7) 0.0349(2) Uani 1 1 d . . . . .
Cl2 Cl 0.30843(7) 0.46902(7) 0.61887(6) 0.02755(18) Uani 1 1 d . . . . .
Cl3 Cl 0.27237(8) 0.26653(8) 0.27761(7) 0.0383(2) Uani 1 1 d . . . . .
Li1 Li 0.4053(5) 0.3290(5) 0.6368(4) 0.0285(11) Uani 1 1 d . . . . .
Li2 Li 0.4940(6) 0.6848(5) 0.6431(5) 0.0351(12) Uani 1 1 d . . . . .
Li3 Li 0.2608(5) 0.4433(5) 0.4153(5) 0.0320(11) Uani 1 1 d . . . . .
O1 O 0.0746(2) 0.4257(2) 0.3543(2) 0.0457(6) Uani 1 1 d . . . . .
O2 O 0.4734(3) 0.8369(3) 0.7369(3) 0.0619(8) Uani 1 1 d . . . . .
P1 P 0.19684(8) 0.22827(7) 0.79144(7) 0.02558(19) Uani 1 1 d . . . . .
N1 N 0.2564(2) 0.1313(2) 0.5919(2) 0.0254(5) Uani 1 1 d . . . . .
N2 N 0.1145(3) 0.1487(3) 0.8734(2) 0.0361(6) Uani 1 1 d . . . . .
N3 N 0.4756(2) 0.3503(2) 0.8091(2) 0.0263(5) Uani 1 1 d . . . . .
C1 C -0.0315(4) 0.3191(4) 0.2515(4) 0.0723(15) Uani 1 1 d . . . . .
H1A H -0.1042 0.2521 0.2737 0.087 Uiso 1 1 calc R U . . .
H1B H 0.0095 0.2726 0.2027 0.087 Uiso 1 1 calc R U . . .
C2 C -0.0953(7) 0.3764(5) 0.1838(5) 0.120(3) Uani 1 1 d . . . . .
H2A H -0.1956 0.3430 0.1806 0.144 Uiso 1 1 calc R U . . .
H2B H -0.0909 0.3509 0.1013 0.144 Uiso 1 1 calc R U . . .
C3 C -0.0105(5) 0.5276(4) 0.2485(4) 0.0601(11) Uani 1 1 d . . . . .
H3A H 0.0648 0.5694 0.2142 0.072 Uiso 1 1 calc R U . . .
H3B H -0.0714 0.5700 0.2474 0.072 Uiso 1 1 calc R U . . .
C4 C 0.0495(4) 0.5389(4) 0.3706(4) 0.0538(10) Uani 1 1 d . . . . .
H4A H 0.1389 0.6257 0.4136 0.065 Uiso 1 1 calc R U . . .
H4B H -0.0180 0.5340 0.4163 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4116(6) 0.9045(6) 0.6860(5) 0.112(3) Uani 1 1 d . . . . .
H5A H 0.3887 0.8695 0.5983 0.135 Uiso 1 1 calc R U . . .
H5B H 0.3237 0.8903 0.7060 0.135 Uiso 1 1 calc R U . . .
C6 C 0.5143(11) 1.0434(7) 0.7361(8) 0.167(4) Uani 1 1 d . . . . .
H6A H 0.5711 1.0670 0.6825 0.200 Uiso 1 1 calc R U . . .
H6B H 0.4680 1.1000 0.7484 0.200 Uiso 1 1 calc R U . . .
C7 C 0.5997(7) 1.0658(6) 0.8438(8) 0.154(4) Uani 1 1 d . . . . .
H7A H 0.5800 1.1168 0.9106 0.185 Uiso 1 1 calc R U . . .
H7B H 0.7006 1.1188 0.8508 0.185 Uiso 1 1 calc R U . . .
C8 C 0.5676(8) 0.9327(6) 0.8467(4) 0.108(2) Uani 1 1 d . . . . .
H8A H 0.6551 0.9262 0.8623 0.129 Uiso 1 1 calc R U . . .
H8B H 0.5251 0.9181 0.9106 0.129 Uiso 1 1 calc R U . . .
C11 C 0.1742(3) 0.0911(3) 0.6597(3) 0.0249(6) Uani 1 1 d . . . . .
C12 C 0.0684(3) -0.0430(3) 0.6247(3) 0.0294(7) Uani 1 1 d . . . . .
H12 H 0.0089 -0.0685 0.6721 0.035 Uiso 1 1 calc R U . . .
C13 C 0.0512(3) -0.1386(3) 0.5201(3) 0.0352(7) Uani 1 1 d . . . . .
H13 H -0.0197 -0.2307 0.4951 0.042 Uiso 1 1 calc R U . . .
C14 C 0.1382(3) -0.0983(3) 0.4531(3) 0.0350(7) Uani 1 1 d . . . . .
H14 H 0.1296 -0.1623 0.3818 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2384(3) 0.0370(3) 0.4914(3) 0.0312(7) Uani 1 1 d . . . . .
H15 H 0.2975 0.0645 0.4442 0.037 Uiso 1 1 calc R U . . .
C21 C 0.1361(4) 0.0490(3) 0.9119(3) 0.0450(9) Uani 1 1 d . . . . .
H21A H 0.1668 0.0821 0.9991 0.067 Uiso 1 1 calc R U . . .
H21B H 0.2087 0.0355 0.8825 0.067 Uiso 1 1 calc R U . . .
H21C H 0.0472 -0.0372 0.8799 0.067 Uiso 1 1 calc R U . . .
C22 C 0.0084(5) 0.1744(5) 0.9115(5) 0.0717(14) Uani 1 1 d . . . . .
H22A H -0.0825 0.0900 0.8785 0.108 Uiso 1 1 calc R U . . .
H22B H -0.0005 0.2419 0.8834 0.108 Uiso 1 1 calc R U . . .
H22C H 0.0358 0.2086 0.9987 0.108 Uiso 1 1 calc R U . . .
C31 C 0.3869(3) 0.3026(3) 0.8702(3) 0.0252(6) Uani 1 1 d . . . . .
C32 C 0.4366(3) 0.3229(3) 0.9892(3) 0.0313(7) Uani 1 1 d . . . . .
H32 H 0.3724 0.2918 1.0318 0.038 Uiso 1 1 calc R U . . .
C33 C 0.5812(4) 0.3891(3) 1.0445(3) 0.0369(8) Uani 1 1 d . . . . .
H33 H 0.6173 0.4031 1.1255 0.044 Uiso 1 1 calc R U . . .
C34 C 0.6720(3) 0.4343(3) 0.9815(3) 0.0363(8) Uani 1 1 d . . . . .
H34 H 0.7715 0.4786 1.0175 0.044 Uiso 1 1 calc R U . . .
C35 C 0.6150(3) 0.4136(3) 0.8647(3) 0.0318(7) Uani 1 1 d . . . . .
H35 H 0.6779 0.4459 0.8215 0.038 Uiso 1 1 calc R U . . .


_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
Cl1 Li1 2.296(5) . ?
Cl1 Li2 2.368(6) 2_666 ?
Cl1 Li3 2.373(5) 2_666 ?
Cl2 Li1 2.344(5) . ?
Cl2 Li3 2.377(5) . ?
Cl2 Li2 2.385(5) . ?
Cl3 Li2 2.353(5) 2_666 ?
Cl3 Li3 2.367(5) . ?
Li1 N3 2.040(5) . ?
Li1 N1 2.045(5) . ?
Li2 O2 1.974(6) . ?
Li2 Cl3 2.353(5) 2_666 ?
Li2 Cl1 2.368(6) 2_666 ?
Li2 Li3 3.122(7) . ?
Li3 O1 1.965(6) . ?
Li3 Cl1 2.372(5) 2_666 ?
O1 C1 1.403(4) . ?
O1 C4 1.440(4) . ?
O2 C8 1.383(5) . ?
O2 C5 1.439(6) . ?
P1 N2 1.665(3) . ?
P1 C11 1.847(3) . ?
P1 C31 1.850(3) . ?
N1 C15 1.339(4) . ?
N1 C11 1.347(4) . ?
N2 C22 1.437(5) . ?
N2 C21 1.466(4) . ?
N3 C35 1.340(4) . ?
N3 C31 1.348(4) . ?
C1 C2 1.467(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.503(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.483(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.413(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.381(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.461(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 C12 1.394(4) . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 C32 1.392(4) . ?
C32 C33 1.385(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?

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
Li1 Cl1 Li2 107.15(18) . 2_666 ?
Li1 Cl1 Li3 108.43(18) . 2_666 ?
Li2 Cl1 Li3 82.37(18) 2_666 2_666 ?
Li1 Cl2 Li3 105.40(18) . . ?
Li1 Cl2 Li2 108.72(18) . . ?
Li3 Cl2 Li2 81.93(18) . . ?
Li2 Cl3 Li3 102.42(18) 2_666 . ?
N3 Li1 N1 91.5(2) . . ?
N3 Li1 Cl1 106.2(2) . . ?
N1 Li1 Cl1 107.6(2) . . ?
N3 Li1 Cl2 112.5(2) . . ?
N1 Li1 Cl2 113.5(2) . . ?
Cl1 Li1 Cl2 121.3(2) . . ?
O2 Li2 Cl3 107.6(2) . 2_666 ?
O2 Li2 Cl1 103.0(2) . 2_666 ?
Cl3 Li2 Cl1 118.1(2) 2_666 2_666 ?
O2 Li2 Cl2 112.8(3) . . ?
Cl3 Li2 Cl2 117.3(2) 2_666 . ?
Cl1 Li2 Cl2 97.11(19) 2_666 . ?
O2 Li2 Li3 124.2(3) . . ?
Cl3 Li2 Li3 127.9(2) 2_666 . ?
Cl1 Li2 Li3 48.87(14) 2_666 . ?
Cl2 Li2 Li3 48.92(14) . . ?
O1 Li3 Cl3 107.5(2) . . ?
O1 Li3 Cl1 103.3(2) . 2_666 ?
Cl3 Li3 Cl1 118.3(2) . 2_666 ?
O1 Li3 Cl2 110.4(2) . . ?
Cl3 Li3 Cl2 118.9(2) . . ?
Cl1 Li3 Cl2 97.22(19) 2_666 . ?
O1 Li3 Li2 122.6(3) . . ?
Cl3 Li3 Li2 129.7(2) . . ?
Cl1 Li3 Li2 48.76(14) 2_666 . ?
Cl2 Li3 Li2 49.15(14) . . ?
C1 O1 C4 106.9(3) . . ?
C1 O1 Li3 123.8(3) . . ?
C4 O1 Li3 123.9(3) . . ?
C8 O2 C5 105.3(3) . . ?
C8 O2 Li2 123.9(3) . . ?
C5 O2 Li2 124.3(3) . . ?
N2 P1 C11 104.55(13) . . ?
N2 P1 C31 104.24(14) . . ?
C11 P1 C31 100.13(13) . . ?
C15 N1 C11 118.0(2) . . ?
C15 N1 Li1 119.4(2) . . ?
C11 N1 Li1 122.6(2) . . ?
C22 N2 C21 113.5(3) . . ?
C22 N2 P1 119.7(2) . . ?
C21 N2 P1 126.8(2) . . ?
C35 N3 C31 118.0(3) . . ?
C35 N3 Li1 119.4(2) . . ?
C31 N3 Li1 122.5(2) . . ?
O1 C1 C2 108.1(3) . . ?
O1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
O1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 C3 106.0(4) . . ?
C1 C2 H2A 110.5 . . ?
C3 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
C3 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
C4 C3 C2 101.6(3) . . ?
C4 C3 H3A 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
O1 C4 C3 105.1(3) . . ?
O1 C4 H4A 110.7 . . ?
C3 C4 H4A 110.7 . . ?
O1 C4 H4B 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
C6 C5 O2 105.9(5) . . ?
C6 C5 H5A 110.6 . . ?
O2 C5 H5A 110.6 . . ?
C6 C5 H5B 110.6 . . ?
O2 C5 H5B 110.6 . . ?
H5A C5 H5B 108.7 . . ?
C7 C6 C5 107.2(6) . . ?
C7 C6 H6A 110.3 . . ?
C5 C6 H6A 110.3 . . ?
C7 C6 H6B 110.3 . . ?
C5 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
C6 C7 C8 106.9(5) . . ?
C6 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
C6 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
O2 C8 C7 107.3(5) . . ?
O2 C8 H8A 110.3 . . ?
C7 C8 H8A 110.3 . . ?
O2 C8 H8B 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?
N1 C11 C12 121.7(3) . . ?
N1 C11 P1 115.5(2) . . ?
C12 C11 P1 122.4(2) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 118.8(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N1 C15 C14 123.2(3) . . ?
N1 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C31 C32 121.8(3) . . ?
N3 C31 P1 115.5(2) . . ?
C32 C31 P1 122.3(2) . . ?
C33 C32 C31 118.8(3) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 118.3(3) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
N3 C35 C34 123.4(3) . . ?
N3 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?

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
C11 P1 N2 C22 -126.8(3) . . . . ?
C31 P1 N2 C22 128.6(3) . . . . ?
C11 P1 N2 C21 52.1(3) . . . . ?
C31 P1 N2 C21 -52.6(3) . . . . ?
C4 O1 C1 C2 17.3(6) . . . . ?
Li3 O1 C1 C2 -137.5(5) . . . . ?
O1 C1 C2 C3 4.8(7) . . . . ?
C1 C2 C3 C4 -23.9(6) . . . . ?
C1 O1 C4 C3 -33.1(5) . . . . ?
Li3 O1 C4 C3 121.7(3) . . . . ?
C2 C3 C4 O1 34.5(5) . . . . ?
C8 O2 C5 C6 27.8(8) . . . . ?
Li2 O2 C5 C6 -124.7(6) . . . . ?
O2 C5 C6 C7 -24.9(10) . . . . ?
C5 C6 C7 C8 12.5(11) . . . . ?
C5 O2 C8 C7 -20.0(7) . . . . ?
Li2 O2 C8 C7 132.6(5) . . . . ?
C6 C7 C8 O2 5.0(10) . . . . ?
C15 N1 C11 C12 -3.1(4) . . . . ?
Li1 N1 C11 C12 176.7(3) . . . . ?
C15 N1 C11 P1 -176.1(2) . . . . ?
Li1 N1 C11 P1 3.7(3) . . . . ?
N2 P1 C11 N1 -166.7(2) . . . . ?
C31 P1 C11 N1 -59.0(2) . . . . ?
N2 P1 C11 C12 20.3(3) . . . . ?
C31 P1 C11 C12 128.0(2) . . . . ?
N1 C11 C12 C13 2.8(4) . . . . ?
P1 C11 C12 C13 175.3(2) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C12 C13 C14 C15 -1.1(5) . . . . ?
C11 N1 C15 C14 1.3(4) . . . . ?
Li1 N1 C15 C14 -178.5(3) . . . . ?
C13 C14 C15 N1 0.8(5) . . . . ?
C35 N3 C31 C32 2.9(4) . . . . ?
Li1 N3 C31 C32 -177.3(3) . . . . ?
C35 N3 C31 P1 175.5(2) . . . . ?
Li1 N3 C31 P1 -4.6(3) . . . . ?
N2 P1 C31 N3 167.6(2) . . . . ?
C11 P1 C31 N3 59.6(2) . . . . ?
N2 P1 C31 C32 -19.8(3) . . . . ?
C11 P1 C31 C32 -127.8(2) . . . . ?
N3 C31 C32 C33 -2.7(4) . . . . ?
P1 C31 C32 C33 -174.8(2) . . . . ?
C31 C32 C33 C34 0.6(4) . . . . ?
C32 C33 C34 C35 1.0(5) . . . . ?
C31 N3 C35 C34 -1.1(4) . . . . ?
Li1 N3 C35 C34 179.0(3) . . . . ?
C33 C34 C35 N3 -0.8(5) . . . . ?

####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 1505958'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Schirin Hanf'
_cambridge_user_crsid            sh811
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SH222
_cambridge_data_id               DW_B2_0167
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C78 H64 Cu4 N6 O12 P6 2+, 2(F6 P -), 4(C4 H8 O)'
_chemical_formula_sum            'C94 H96 Cu4 F12 N6 O16 P8'
_chemical_formula_weight         2295.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   13.4157(4)
_cell_length_b                   18.3267(6)
_cell_length_c                   20.2257(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.5450(18)
_cell_angle_gamma                90
_cell_volume                     4971.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9806
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      66.7

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             2348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.950
_shelx_estimated_absorpt_T_min   0.417
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5735
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52568
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.255
_diffrn_reflns_theta_max         66.837
_diffrn_reflns_theta_full        66.837
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             8723
_reflns_number_gt                6396
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0412P)²+29.5434P] 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         8723
_refine_ls_number_parameters     687
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1786
_refine_ls_wR_factor_gt          0.1590
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.096

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
Cu1 Cu 0.35414(6) 0.68975(4) 0.49651(4) 0.0369(2) Uani 1 1 d . . . . .
Cu2 Cu 0.55147(6) 0.40728(4) 0.40944(4) 0.0384(2) Uani 1 1 d . . . . .
P1 P 0.52762(11) 0.68865(8) 0.61956(7) 0.0380(3) Uani 1 1 d . . . . .
P2 P 0.76404(11) 0.31594(8) 0.43413(8) 0.0395(4) Uani 1 1 d . . . . .
P3 P 0.40897(11) 0.54864(8) 0.42670(7) 0.0375(3) Uani 1 1 d . . . . .
O1 O 0.5005(3) 0.7217(2) 0.6908(2) 0.0520(11) Uani 1 1 d . . . . .
O2 O 0.6483(3) 0.6847(2) 0.6309(2) 0.0464(10) Uani 1 1 d . . . . .
O3 O 0.8796(3) 0.3105(3) 0.4590(2) 0.0508(11) Uani 1 1 d . . . . .
O4 O 0.7642(3) 0.2536(2) 0.3777(2) 0.0508(11) Uani 1 1 d . . . . .
O5 O 0.4416(3) 0.5917(2) 0.48589(19) 0.0437(10) Uani 1 1 d . . . . .
O6 O 0.4829(3) 0.5054(2) 0.3910(2) 0.0475(10) Uani 1 1 d . . . . .
N1 N 0.4588(3) 0.7704(3) 0.5166(2) 0.0374(11) Uani 1 1 d . . . . .
N2 N 0.6886(4) 0.4359(3) 0.3738(2) 0.0417(12) Uani 1 1 d . . . . .
N3 N 0.3268(3) 0.6793(2) 0.3963(2) 0.0338(10) Uani 1 1 d . . . . .
C1 C 0.5180(4) 0.7724(3) 0.5711(3) 0.0359(12) Uani 1 1 d . . . . .
C2 C 0.5727(5) 0.8341(4) 0.5876(3) 0.0522(17) Uani 1 1 d . . . . .
H2 H 0.6131 0.8348 0.6270 0.063 Uiso 1 1 calc R U . . .
C3 C 0.5688(5) 0.8945(4) 0.5474(4) 0.0559(18) Uani 1 1 d . . . . .
H3 H 0.6059 0.9372 0.5585 0.067 Uiso 1 1 calc R U . . .
C4 C 0.5107(5) 0.8919(3) 0.4912(3) 0.0505(16) Uani 1 1 d . . . . .
H4 H 0.5074 0.9324 0.4619 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4568(5) 0.8294(3) 0.4776(3) 0.0454(15) Uani 1 1 d . . . . .
H5 H 0.4161 0.8281 0.4384 0.055 Uiso 1 1 calc R U . . .
C6 C 0.4771(6) 0.6694(4) 0.7401(3) 0.0579(19) Uani 1 1 d . . . . .
C7 C 0.5503(7) 0.6255(4) 0.7669(4) 0.073(2) Uani 1 1 d . . . . .
H7 H 0.6166 0.6285 0.7518 0.087 Uiso 1 1 calc R U . . .
C8 C 0.5264(9) 0.5769(6) 0.8160(5) 0.101(3) Uani 1 1 d . . . . .
H8 H 0.5765 0.5460 0.8348 0.122 Uiso 1 1 calc R U . . .
C9 C 0.4310(10) 0.5730(6) 0.8378(5) 0.107(4) Uani 1 1 d . . . . .
H9 H 0.4155 0.5399 0.8722 0.128 Uiso 1 1 calc R U . . .
C10 C 0.3584(8) 0.6157(6) 0.8108(5) 0.095(3) Uani 1 1 d . . . . .
H10 H 0.2920 0.6115 0.8254 0.114 Uiso 1 1 calc R U . . .
C11 C 0.3809(7) 0.6661(5) 0.7613(4) 0.075(2) Uani 1 1 d . . . . .
H11 H 0.3307 0.6971 0.7428 0.089 Uiso 1 1 calc R U . . .
C12 C 0.7104(5) 0.6521(3) 0.5837(3) 0.0470(15) Uani 1 1 d . . . . .
C13 C 0.6850(5) 0.6474(4) 0.5176(3) 0.0517(16) Uani 1 1 d . . . . .
H13 H 0.6224 0.6656 0.5018 0.062 Uiso 1 1 calc R U . . .
C14 C 0.7502(6) 0.6163(4) 0.4742(4) 0.0631(19) Uani 1 1 d . . . . .
H14 H 0.7317 0.6118 0.4287 0.076 Uiso 1 1 calc R U . . .
C15 C 0.8401(6) 0.5921(4) 0.4962(5) 0.073(2) Uani 1 1 d . . . . .
H15 H 0.8851 0.5711 0.4661 0.088 Uiso 1 1 calc R U . . .
C16 C 0.8672(6) 0.5979(5) 0.5626(5) 0.077(2) Uani 1 1 d . . . . .
H16 H 0.9311 0.5817 0.5777 0.092 Uiso 1 1 calc R U . . .
C17 C 0.8020(5) 0.6268(4) 0.6065(4) 0.0621(19) Uani 1 1 d . . . . .
H17 H 0.8198 0.6295 0.6522 0.074 Uiso 1 1 calc R U . . .
C18 C 0.7712(4) 0.3945(3) 0.3792(3) 0.0403(13) Uani 1 1 d . . . . .
C19 C 0.8578(5) 0.4118(4) 0.3465(3) 0.0523(16) Uani 1 1 d . . . . .
H19 H 0.9151 0.3816 0.3508 0.063 Uiso 1 1 calc R U . . .
C20 C 0.8591(6) 0.4731(4) 0.3081(4) 0.063(2) Uani 1 1 d . . . . .
H20 H 0.9172 0.4860 0.2849 0.076 Uiso 1 1 calc R U . . .
C21 C 0.7754(6) 0.5158(4) 0.3035(4) 0.067(2) Uani 1 1 d . . . . .
H21 H 0.7753 0.5591 0.2777 0.080 Uiso 1 1 calc R U . . .
C22 C 0.6913(5) 0.4954(3) 0.3367(3) 0.0510(16) Uani 1 1 d . . . . .
H22 H 0.6333 0.5250 0.3328 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7452(5) 0.1797(3) 0.3943(4) 0.0581(19) Uani 1 1 d . . . . .
C24 C 0.6821(6) 0.1410(4) 0.3534(4) 0.074(2) Uani 1 1 d . . . . .
H24 H 0.6517 0.1635 0.3156 0.089 Uiso 1 1 calc R U . . .
C25 C 0.6632(9) 0.0689(5) 0.3679(6) 0.097(4) Uani 1 1 d . . . . .
H25 H 0.6190 0.0418 0.3397 0.117 Uiso 1 1 calc R U . . .
C26 C 0.7061(9) 0.0358(5) 0.4210(7) 0.103(4) Uani 1 1 d . . . . .
H26 H 0.6943 -0.0145 0.4291 0.123 Uiso 1 1 calc R U . . .
C27 C 0.7671(8) 0.0754(5) 0.4636(6) 0.103(3) Uani 1 1 d . . . . .
H27 H 0.7955 0.0531 0.5021 0.123 Uiso 1 1 calc R U . . .
C28 C 0.7868(7) 0.1476(4) 0.4500(5) 0.085(3) Uani 1 1 d . . . . .
H28 H 0.8290 0.1751 0.4790 0.102 Uiso 1 1 calc R U . . .
C29 C 0.9089(5) 0.3279(4) 0.5240(3) 0.0509(16) Uani 1 1 d . . . . .
C30 C 0.9659(5) 0.2771(5) 0.5588(4) 0.068(2) Uani 1 1 d . . . . .
H30 H 0.9827 0.2318 0.5391 0.081 Uiso 1 1 calc R U . . .
C31 C 0.9973(6) 0.2930(6) 0.6213(5) 0.083(3) Uani 1 1 d . . . . .
H31 H 1.0370 0.2587 0.6455 0.099 Uiso 1 1 calc R U . . .
C32 C 0.9725(7) 0.3581(7) 0.6501(5) 0.089(3) Uani 1 1 d . . . . .
H32 H 0.9939 0.3683 0.6943 0.107 Uiso 1 1 calc R U . . .
C33 C 0.9170(6) 0.4083(5) 0.6153(4) 0.071(2) Uani 1 1 d . . . . .
H33 H 0.9003 0.4534 0.6353 0.086 Uiso 1 1 calc R U . . .
C34 C 0.8852(5) 0.3938(4) 0.5516(4) 0.0537(17) Uani 1 1 d . . . . .
H34 H 0.8474 0.4288 0.5271 0.064 Uiso 1 1 calc R U . . .
C35 C 0.3514(4) 0.6135(3) 0.3696(3) 0.0366(13) Uani 1 1 d . . . . .
C36 C 0.3304(5) 0.5969(3) 0.3046(3) 0.0447(15) Uani 1 1 d . . . . .
H36 H 0.3490 0.5508 0.2872 0.054 Uiso 1 1 calc R U . . .
C37 C 0.2820(5) 0.6473(4) 0.2645(3) 0.0529(17) Uani 1 1 d . . . . .
H37 H 0.2666 0.6367 0.2194 0.063 Uiso 1 1 calc R U . . .
C38 C 0.2566(5) 0.7133(4) 0.2915(3) 0.0497(16) Uani 1 1 d . . . . .
H38 H 0.2230 0.7491 0.2652 0.060 Uiso 1 1 calc R U . . .
C39 C 0.2799(4) 0.7275(3) 0.3568(3) 0.0440(14) Uani 1 1 d . . . . .
H39 H 0.2620 0.7734 0.3746 0.053 Uiso 1 1 calc R U . . .
P4 P 0.36353(15) 0.95587(10) 0.30395(9) 0.0578(5) Uani 0.559(14) 1 d D . P A 1
F1 F 0.4727(8) 0.9518(16) 0.3345(8) 0.093(5) Uani 0.559(14) 1 d D U P A 1
F2 F 0.2550(7) 0.9570(13) 0.2748(8) 0.105(6) Uani 0.559(14) 1 d D U P A 1
F3 F 0.3573(10) 0.8711(4) 0.3007(7) 0.096(4) Uani 0.559(14) 1 d D U P A 1
F4 F 0.3791(14) 1.0396(4) 0.3082(9) 0.128(6) Uani 0.559(14) 1 d D U P A 1
F5 F 0.3269(10) 0.9520(9) 0.3763(4) 0.118(5) Uani 0.559(14) 1 d D U P A 1
F6 F 0.4116(10) 0.9558(9) 0.2351(4) 0.111(5) Uani 0.559(14) 1 d D U P A 1
P4A P 0.36353(15) 0.95587(10) 0.30395(9) 0.0578(5) Uani 0.441(14) 1 d D . P A 2
F1A F 0.4501(14) 0.9539(19) 0.3566(10) 0.105(8) Uani 0.441(14) 1 d D U P A 2
F2A F 0.2805(12) 0.9618(14) 0.2481(8) 0.093(6) Uani 0.441(14) 1 d D U P A 2
F3A F 0.3119(16) 0.8938(12) 0.3407(14) 0.167(9) Uani 0.441(14) 1 d D U P A 2
F4A F 0.4073(12) 1.0233(8) 0.2679(11) 0.113(7) Uani 0.441(14) 1 d D U P A 2
F5A F 0.3004(9) 1.0134(8) 0.3430(6) 0.087(5) Uani 0.441(14) 1 d D U P A 2
F6A F 0.4246(12) 0.9064(11) 0.2573(9) 0.123(7) Uani 0.441(14) 1 d D U P A 2
O1S O 0.6714(7) 0.6767(5) 0.3080(5) 0.149(3) Uani 1 1 d D U . . .
C2S C 0.5920(9) 0.6670(6) 0.2607(6) 0.129(4) Uani 1 1 d D U . . .
H1S H 0.5432 0.6312 0.2770 0.155 Uiso 1 1 calc R U . . .
H2S H 0.6180 0.6490 0.2184 0.155 Uiso 1 1 calc R U . . .
C3S C 0.5439(10) 0.7400(6) 0.2513(7) 0.146(5) Uani 1 1 d D U . . .
H3S H 0.5579 0.7602 0.2071 0.175 Uiso 1 1 calc R U . . .
H4S H 0.4708 0.7367 0.2562 0.175 Uiso 1 1 calc R U . . .
C4S C 0.5902(12) 0.7861(8) 0.3048(7) 0.170(6) Uani 1 1 d D U . . .
H5S H 0.6372 0.8217 0.2860 0.203 Uiso 1 1 calc R U . . .
H6S H 0.5382 0.8133 0.3285 0.203 Uiso 1 1 calc R U . . .
C5S C 0.6439(13) 0.7351(7) 0.3506(6) 0.166(6) Uani 1 1 d D U . . .
H7S H 0.7034 0.7586 0.3713 0.199 Uiso 1 1 calc R U . . .
H8S H 0.5998 0.7177 0.3858 0.199 Uiso 1 1 calc R U . . .
O1T O 0.3709(13) 0.6133(9) 0.0025(8) 0.258(7) Uani 1 1 d D U . . .
C2T C 0.3329(13) 0.6806(10) 0.0248(9) 0.189(7) Uani 1 1 d D U . . .
H1T H 0.2599 0.6781 0.0306 0.227 Uiso 1 1 calc R U . . .
H2T H 0.3481 0.7208 -0.0061 0.227 Uiso 1 1 calc R U . . .
C3T C 0.3875(12) 0.6895(8) 0.0892(8) 0.165(6) Uani 1 1 d D U . . .
H3T H 0.3393 0.7020 0.1237 0.198 Uiso 1 1 calc R U . . .
H4T H 0.4349 0.7307 0.0859 0.198 Uiso 1 1 calc R U . . .
C4T C 0.4439(12) 0.6223(8) 0.1100(7) 0.163(6) Uani 1 1 d D U . . .
H5T H 0.5145 0.6334 0.1214 0.195 Uiso 1 1 calc R U . . .
H6T H 0.4129 0.5980 0.1481 0.195 Uiso 1 1 calc R U . . .
C5T C 0.4343(13) 0.5776(9) 0.0492(8) 0.174(6) Uani 1 1 d D U . . .
H7T H 0.5009 0.5702 0.0303 0.208 Uiso 1 1 calc R U . . .
H8T H 0.4065 0.5292 0.0600 0.208 Uiso 1 1 calc R U . . .


_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
Cu1 N3 2.059(5) . ?
Cu1 N1 2.072(5) . ?
Cu1 P2 2.1475(18) 3_666 ?
Cu1 O5 2.159(4) . ?
Cu1 Cu2 2.8730(11) 3_666 ?
Cu2 O6 2.050(4) . ?
Cu2 N2 2.061(5) . ?
Cu2 O5 2.117(4) 3_666 ?
Cu2 P1 2.1277(17) 3_666 ?
Cu2 Cu1 2.8730(11) 3_666 ?
P1 O1 1.614(4) . ?
P1 O2 1.631(4) . ?
P1 C1 1.823(6) . ?
P1 Cu2 2.1277(17) 3_666 ?
P2 O4 1.616(4) . ?
P2 O3 1.620(4) . ?
P2 C18 1.822(6) . ?
P2 Cu1 2.1475(18) 3_666 ?
P3 O6 1.473(4) . ?
P3 O5 1.490(4) . ?
P3 C35 1.815(6) . ?
O1 C6 1.423(8) . ?
O2 C12 1.415(8) . ?
O3 C29 1.397(8) . ?
O4 C23 1.420(8) . ?
O5 Cu2 2.117(4) 3_666 ?
N1 C5 1.337(7) . ?
N1 C1 1.342(7) . ?
N2 C22 1.325(8) . ?
N2 C18 1.345(7) . ?
N3 C39 1.337(7) . ?
N3 C35 1.365(7) . ?
C1 C2 1.386(8) . ?
C2 C3 1.374(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.362(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.369(11) . ?
C6 C11 1.373(11) . ?
C7 C8 1.379(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.366(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.354(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(12) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.374(9) . ?
C12 C17 1.381(9) . ?
C13 C14 1.380(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.350(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(11) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.389(8) . ?
C19 C20 1.366(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.369(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.366(11) . ?
C23 C28 1.375(12) . ?
C24 C25 1.379(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.350(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(12) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.373(9) . ?
C29 C30 1.384(9) . ?
C30 C31 1.354(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.366(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(10) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.372(8) . ?
C36 C37 1.381(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(9) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
P4 F6 1.550(8) . ?
P4 F4 1.550(8) . ?
P4 F2 1.556(8) . ?
P4 F3 1.557(7) . ?
P4 F5 1.558(8) . ?
P4 F1 1.576(8) . ?
P4A F3A 1.535(9) . ?
P4A F1A 1.555(9) . ?
P4A F6A 1.557(9) . ?
P4A F4A 1.557(9) . ?
P4A F2A 1.568(9) . ?
P4A F5A 1.578(8) . ?
O1S C2S 1.424(8) . ?
O1S C5S 1.429(9) . ?
C2S C3S 1.496(9) . ?
C2S H1S 0.9900 . ?
C2S H2S 0.9900 . ?
C3S C4S 1.494(9) . ?
C3S H3S 0.9900 . ?
C3S H4S 0.9900 . ?
C4S C5S 1.489(9) . ?
C4S H5S 0.9900 . ?
C4S H6S 0.9900 . ?
C5S H7S 0.9900 . ?
C5S H8S 0.9900 . ?
O1T C2T 1.414(9) . ?
O1T C5T 1.415(9) . ?
C2T C3T 1.488(9) . ?
C2T H1T 0.9900 . ?
C2T H2T 0.9900 . ?
C3T C4T 1.500(9) . ?
C3T H3T 0.9900 . ?
C3T H4T 0.9900 . ?
C4T C5T 1.481(9) . ?
C4T H5T 0.9900 . ?
C4T H6T 0.9900 . ?
C5T H7T 0.9900 . ?
C5T H8T 0.9900 . ?

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
N3 Cu1 N1 111.15(18) . . ?
N3 Cu1 P2 121.57(13) . 3_666 ?
N1 Cu1 P2 114.54(14) . 3_666 ?
N3 Cu1 O5 84.68(16) . . ?
N1 Cu1 O5 104.25(17) . . ?
P2 Cu1 O5 115.92(13) 3_666 . ?
N3 Cu1 Cu2 131.12(12) . 3_666 ?
N1 Cu1 Cu2 91.60(13) . 3_666 ?
P2 Cu1 Cu2 81.80(5) 3_666 3_666 ?
O5 Cu1 Cu2 47.16(11) . 3_666 ?
O6 Cu2 N2 96.50(18) . . ?
O6 Cu2 O5 100.47(15) . 3_666 ?
N2 Cu2 O5 109.38(18) . 3_666 ?
O6 Cu2 P1 117.19(14) . 3_666 ?
N2 Cu2 P1 123.85(14) . 3_666 ?
O5 Cu2 P1 106.92(13) 3_666 3_666 ?
O6 Cu2 Cu1 148.33(12) . 3_666 ?
N2 Cu2 Cu1 90.44(14) . 3_666 ?
O5 Cu2 Cu1 48.42(10) 3_666 3_666 ?
P1 Cu2 Cu1 83.03(5) 3_666 3_666 ?
O1 P1 O2 98.0(2) . . ?
O1 P1 C1 98.6(2) . . ?
O2 P1 C1 99.7(2) . . ?
O1 P1 Cu2 115.66(18) . 3_666 ?
O2 P1 Cu2 119.22(17) . 3_666 ?
C1 P1 Cu2 121.30(19) . 3_666 ?
O4 P2 O3 99.0(2) . . ?
O4 P2 C18 97.3(2) . . ?
O3 P2 C18 99.9(3) . . ?
O4 P2 Cu1 116.27(17) . 3_666 ?
O3 P2 Cu1 120.75(18) . 3_666 ?
C18 P2 Cu1 119.2(2) . 3_666 ?
O6 P3 O5 119.4(2) . . ?
O6 P3 C35 108.7(3) . . ?
O5 P3 C35 105.9(2) . . ?
C6 O1 P1 115.6(4) . . ?
C12 O2 P1 121.6(4) . . ?
C29 O3 P2 121.4(4) . . ?
C23 O4 P2 120.2(4) . . ?
P3 O5 Cu2 144.3(3) . 3_666 ?
P3 O5 Cu1 111.9(2) . . ?
Cu2 O5 Cu1 84.42(14) 3_666 . ?
P3 O6 Cu2 133.4(3) . . ?
C5 N1 C1 117.8(5) . . ?
C5 N1 Cu1 117.3(4) . . ?
C1 N1 Cu1 124.2(4) . . ?
C22 N2 C18 118.4(5) . . ?
C22 N2 Cu2 116.5(4) . . ?
C18 N2 Cu2 124.6(4) . . ?
C39 N3 C35 117.5(5) . . ?
C39 N3 Cu1 126.6(4) . . ?
C35 N3 Cu1 115.7(4) . . ?
N1 C1 C2 121.2(5) . . ?
N1 C1 P1 116.8(4) . . ?
C2 C1 P1 121.9(5) . . ?
C3 C2 C1 120.2(6) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 118.6(6) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 118.8(6) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 123.5(6) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C6 C11 121.3(8) . . ?
C7 C6 O1 120.2(7) . . ?
C11 C6 O1 118.4(7) . . ?
C6 C7 C8 119.1(9) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 120.3(10) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.6(9) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.2(10) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C6 C11 C10 118.4(9) . . ?
C6 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C13 C12 C17 119.9(7) . . ?
C13 C12 O2 123.2(6) . . ?
C17 C12 O2 116.9(6) . . ?
C12 C13 C14 120.1(6) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.1(8) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.3(8) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.2(7) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C12 119.4(7) . . ?
C16 C17 H17 120.3 . . ?
C12 C17 H17 120.3 . . ?
N2 C18 C19 122.0(6) . . ?
N2 C18 P2 116.0(4) . . ?
C19 C18 P2 122.0(5) . . ?
C20 C19 C18 118.9(6) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 119.0(7) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C22 119.5(7) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
N2 C22 C21 122.3(6) . . ?
N2 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C24 C23 C28 120.4(7) . . ?
C24 C23 O4 117.6(7) . . ?
C28 C23 O4 122.0(7) . . ?
C23 C24 C25 118.9(10) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 121.6(10) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 119.6(9) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 119.6(11) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C23 C28 C27 119.9(10) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C34 C29 C30 121.0(7) . . ?
C34 C29 O3 121.4(6) . . ?
C30 C29 O3 117.6(7) . . ?
C31 C30 C29 119.0(8) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 120.6(8) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 120.1(9) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.3(9) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 118.9(7) . . ?
C33 C34 H34 120.5 . . ?
C29 C34 H34 120.5 . . ?
N3 C35 C36 122.0(5) . . ?
N3 C35 P3 115.5(4) . . ?
C36 C35 P3 122.5(4) . . ?
C35 C36 C37 119.7(6) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 118.3(6) . . ?
C38 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
C39 C38 C37 119.7(6) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
N3 C39 C38 122.8(6) . . ?
N3 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
F6 P4 F4 89.5(8) . . ?
F6 P4 F2 93.8(8) . . ?
F4 P4 F2 97.5(11) . . ?
F6 P4 F3 89.1(7) . . ?
F4 P4 F3 175.3(8) . . ?
F2 P4 F3 87.1(10) . . ?
F6 P4 F5 173.3(8) . . ?
F4 P4 F5 92.2(9) . . ?
F2 P4 F5 92.4(8) . . ?
F3 P4 F5 88.6(7) . . ?
F6 P4 F1 87.0(8) . . ?
F4 P4 F1 84.4(12) . . ?
F2 P4 F1 177.9(13) . . ?
F3 P4 F1 91.0(11) . . ?
F5 P4 F1 86.8(7) . . ?
F3A P4A F1A 89.4(14) . . ?
F3A P4A F6A 96.5(13) . . ?
F1A P4A F6A 90.3(12) . . ?
F3A P4A F4A 174.7(12) . . ?
F1A P4A F4A 93.1(14) . . ?
F6A P4A F4A 88.1(11) . . ?
F3A P4A F2A 94.6(13) . . ?
F1A P4A F2A 176.0(14) . . ?
F6A P4A F2A 88.8(9) . . ?
F4A P4A F2A 82.9(13) . . ?
F3A P4A F5A 89.9(12) . . ?
F1A P4A F5A 94.2(12) . . ?
F6A P4A F5A 172.2(10) . . ?
F4A P4A F5A 85.3(8) . . ?
F2A P4A F5A 86.2(9) . . ?
C2S O1S C5S 107.3(10) . . ?
O1S C2S C3S 106.6(10) . . ?
O1S C2S H1S 110.4 . . ?
C3S C2S H1S 110.4 . . ?
O1S C2S H2S 110.4 . . ?
C3S C2S H2S 110.4 . . ?
H1S C2S H2S 108.6 . . ?
C4S C3S C2S 104.1(11) . . ?
C4S C3S H3S 110.9 . . ?
C2S C3S H3S 110.9 . . ?
C4S C3S H4S 110.9 . . ?
C2S C3S H4S 110.9 . . ?
H3S C3S H4S 108.9 . . ?
C5S C4S C3S 106.3(12) . . ?
C5S C4S H5S 110.5 . . ?
C3S C4S H5S 110.5 . . ?
C5S C4S H6S 110.5 . . ?
C3S C4S H6S 110.5 . . ?
H5S C4S H6S 108.7 . . ?
O1S C5S C4S 102.9(10) . . ?
O1S C5S H7S 111.2 . . ?
C4S C5S H7S 111.2 . . ?
O1S C5S H8S 111.2 . . ?
C4S C5S H8S 111.2 . . ?
H7S C5S H8S 109.1 . . ?
C2T O1T C5T 113.9(15) . . ?
O1T C2T C3T 101.7(14) . . ?
O1T C2T H1T 111.4 . . ?
C3T C2T H1T 111.4 . . ?
O1T C2T H2T 111.4 . . ?
C3T C2T H2T 111.4 . . ?
H1T C2T H2T 109.3 . . ?
C2T C3T C4T 112.9(13) . . ?
C2T C3T H3T 109.0 . . ?
C4T C3T H3T 109.0 . . ?
C2T C3T H4T 109.0 . . ?
C4T C3T H4T 109.0 . . ?
H3T C3T H4T 107.8 . . ?
C5T C4T C3T 100.9(12) . . ?
C5T C4T H5T 111.6 . . ?
C3T C4T H5T 111.6 . . ?
C5T C4T H6T 111.6 . . ?
C3T C4T H6T 111.6 . . ?
H5T C4T H6T 109.4 . . ?
O1T C5T C4T 109.7(13) . . ?
O1T C5T H7T 109.7 . . ?
C4T C5T H7T 109.7 . . ?
O1T C5T H8T 109.7 . . ?
C4T C5T H8T 109.7 . . ?
H7T C5T H8T 108.2 . . ?

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
O2 P1 O1 C6 -93.1(5) . . . . ?
C1 P1 O1 C6 165.7(5) . . . . ?
Cu2 P1 O1 C6 34.8(5) 3_666 . . . ?
O1 P1 O2 C12 173.9(4) . . . . ?
C1 P1 O2 C12 -85.9(5) . . . . ?
Cu2 P1 O2 C12 48.5(5) 3_666 . . . ?
O4 P2 O3 C29 -151.0(5) . . . . ?
C18 P2 O3 C29 109.9(5) . . . . ?
Cu1 P2 O3 C29 -23.0(5) 3_666 . . . ?
O3 P2 O4 C23 87.7(5) . . . . ?
C18 P2 O4 C23 -171.0(5) . . . . ?
Cu1 P2 O4 C23 -43.2(5) 3_666 . . . ?
O6 P3 O5 Cu2 -99.4(5) . . . 3_666 ?
C35 P3 O5 Cu2 137.6(4) . . . 3_666 ?
O6 P3 O5 Cu1 148.3(2) . . . . ?
C35 P3 O5 Cu1 25.3(3) . . . . ?
O5 P3 O6 Cu2 77.3(4) . . . . ?
C35 P3 O6 Cu2 -161.1(3) . . . . ?
C5 N1 C1 C2 2.0(8) . . . . ?
Cu1 N1 C1 C2 -167.8(5) . . . . ?
C5 N1 C1 P1 -174.9(4) . . . . ?
Cu1 N1 C1 P1 15.4(6) . . . . ?
O1 P1 C1 N1 -127.2(4) . . . . ?
O2 P1 C1 N1 133.1(4) . . . . ?
Cu2 P1 C1 N1 0.0(5) 3_666 . . . ?
O1 P1 C1 C2 55.9(5) . . . . ?
O2 P1 C1 C2 -43.7(6) . . . . ?
Cu2 P1 C1 C2 -176.8(4) 3_666 . . . ?
N1 C1 C2 C3 -1.3(10) . . . . ?
P1 C1 C2 C3 175.4(5) . . . . ?
C1 C2 C3 C4 -0.3(11) . . . . ?
C2 C3 C4 C5 1.2(11) . . . . ?
C1 N1 C5 C4 -1.2(9) . . . . ?
Cu1 N1 C5 C4 169.3(5) . . . . ?
C3 C4 C5 N1 -0.4(11) . . . . ?
P1 O1 C6 C7 70.4(8) . . . . ?
P1 O1 C6 C11 -111.7(6) . . . . ?
C11 C6 C7 C8 0.2(13) . . . . ?
O1 C6 C7 C8 178.0(8) . . . . ?
C6 C7 C8 C9 -0.3(15) . . . . ?
C7 C8 C9 C10 1.1(18) . . . . ?
C8 C9 C10 C11 -1.8(17) . . . . ?
C7 C6 C11 C10 -0.8(12) . . . . ?
O1 C6 C11 C10 -178.7(7) . . . . ?
C9 C10 C11 C6 1.6(14) . . . . ?
P1 O2 C12 C13 26.1(8) . . . . ?
P1 O2 C12 C17 -156.4(5) . . . . ?
C17 C12 C13 C14 1.2(10) . . . . ?
O2 C12 C13 C14 178.6(6) . . . . ?
C12 C13 C14 C15 -1.8(11) . . . . ?
C13 C14 C15 C16 0.5(12) . . . . ?
C14 C15 C16 C17 1.3(13) . . . . ?
C15 C16 C17 C12 -1.8(12) . . . . ?
C13 C12 C17 C16 0.6(11) . . . . ?
O2 C12 C17 C16 -176.9(7) . . . . ?
C22 N2 C18 C19 -0.8(9) . . . . ?
Cu2 N2 C18 C19 171.0(5) . . . . ?
C22 N2 C18 P2 177.2(5) . . . . ?
Cu2 N2 C18 P2 -11.0(6) . . . . ?
O4 P2 C18 N2 109.9(5) . . . . ?
O3 P2 C18 N2 -149.6(4) . . . . ?
Cu1 P2 C18 N2 -15.7(5) 3_666 . . . ?
O4 P2 C18 C19 -72.1(5) . . . . ?
O3 P2 C18 C19 28.4(6) . . . . ?
Cu1 P2 C18 C19 162.3(4) 3_666 . . . ?
N2 C18 C19 C20 0.5(10) . . . . ?
P2 C18 C19 C20 -177.4(5) . . . . ?
C18 C19 C20 C21 0.5(11) . . . . ?
C19 C20 C21 C22 -1.1(12) . . . . ?
C18 N2 C22 C21 0.2(10) . . . . ?
Cu2 N2 C22 C21 -172.3(6) . . . . ?
C20 C21 C22 N2 0.7(12) . . . . ?
P2 O4 C23 C24 135.8(6) . . . . ?
P2 O4 C23 C28 -43.1(9) . . . . ?
C28 C23 C24 C25 -1.9(11) . . . . ?
O4 C23 C24 C25 179.1(7) . . . . ?
C23 C24 C25 C26 -0.4(14) . . . . ?
C24 C25 C26 C27 2.6(15) . . . . ?
C25 C26 C27 C28 -2.5(16) . . . . ?
C24 C23 C28 C27 2.0(13) . . . . ?
O4 C23 C28 C27 -179.1(8) . . . . ?
C26 C27 C28 C23 0.3(15) . . . . ?
P2 O3 C29 C34 -54.0(8) . . . . ?
P2 O3 C29 C30 128.2(6) . . . . ?
C34 C29 C30 C31 0.8(11) . . . . ?
O3 C29 C30 C31 178.5(7) . . . . ?
C29 C30 C31 C32 0.6(13) . . . . ?
C30 C31 C32 C33 -1.2(14) . . . . ?
C31 C32 C33 C34 0.4(13) . . . . ?
C32 C33 C34 C29 0.9(11) . . . . ?
C30 C29 C34 C33 -1.5(10) . . . . ?
O3 C29 C34 C33 -179.2(6) . . . . ?
C39 N3 C35 C36 0.7(8) . . . . ?
Cu1 N3 C35 C36 174.9(4) . . . . ?
C39 N3 C35 P3 -176.9(4) . . . . ?
Cu1 N3 C35 P3 -2.6(5) . . . . ?
O6 P3 C35 N3 -145.4(4) . . . . ?
O5 P3 C35 N3 -15.9(5) . . . . ?
O6 P3 C35 C36 37.1(6) . . . . ?
O5 P3 C35 C36 166.6(5) . . . . ?
N3 C35 C36 C37 -0.6(9) . . . . ?
P3 C35 C36 C37 176.7(5) . . . . ?
C35 C36 C37 C38 0.2(10) . . . . ?
C36 C37 C38 C39 0.2(10) . . . . ?
C35 N3 C39 C38 -0.2(9) . . . . ?
Cu1 N3 C39 C38 -173.8(5) . . . . ?
C37 C38 C39 N3 -0.2(10) . . . . ?
C5S O1S C2S C3S 29.4(15) . . . . ?
O1S C2S C3S C4S -9.7(16) . . . . ?
C2S C3S C4S C5S -12.3(18) . . . . ?
C2S O1S C5S C4S -36.5(16) . . . . ?
C3S C4S C5S O1S 29.6(18) . . . . ?
C5T O1T C2T C3T 6(2) . . . . ?
O1T C2T C3T C4T -10(2) . . . . ?
C2T C3T C4T C5T 10(2) . . . . ?
C2T O1T C5T C4T 0(2) . . . . ?
C3T C4T C5T O1T -5(2) . . . . ?

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1505959'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Schirin Hanf'
_cambridge_user_crsid            sh811
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SF022
_cambridge_data_id               DW_B2_0076
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 Cl2 Cu2 N4 O2 P2, 2(C H4 O)'
_chemical_formula_sum            'C24 H30 Cl2 Cu2 N4 O4 P2'
_chemical_formula_weight         698.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.9283(5)
_cell_length_b                   9.4929(6)
_cell_length_c                   9.5208(6)
_cell_angle_alpha                108.092(3)
_cell_angle_beta                 109.909(2)
_cell_angle_gamma                91.050(3)
_cell_volume                     714.22(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9762
_cell_measurement_theta_min      4.95
_cell_measurement_theta_max      66.63

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.938
_shelx_estimated_absorpt_T_min   0.589
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5833
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18128
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.949
_diffrn_reflns_theta_max         66.640
_diffrn_reflns_theta_full        66.640
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2529
_reflns_number_gt                2244
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0414P)²+0.9260P] 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         2529
_refine_ls_number_parameters     175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0885
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.073

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
Cu1 Cu 0.40572(4) 0.51292(4) 0.30394(4) 0.02212(14) Uani 1 1 d . . . . .
Cl1 Cl 0.28635(8) 0.53371(7) 0.05223(7) 0.02786(18) Uani 1 1 d . . . . .
P1 P 0.49700(8) 0.69006(7) 0.67572(7) 0.02061(17) Uani 1 1 d . . . . .
O1 O 0.5094(2) 0.8294(2) 0.8308(2) 0.0295(5) Uani 1 1 d . . . . .
N1 N 0.5563(3) 0.7159(2) 0.4241(3) 0.0225(5) Uani 1 1 d . . . . .
N2 N 0.2354(3) 0.5875(2) 0.4026(3) 0.0227(5) Uani 1 1 d . . . . .
O2 O 0.1367(3) 0.8174(3) -0.0098(3) 0.0526(6) Uani 1 1 d . . . . .
H2 H 0.1768 0.7401 0.0002 0.079 Uiso 1 1 calc R U . . .
C4 C -0.0172(5) 0.8112(4) 0.0020(5) 0.0560(10) Uani 1 1 d . . . . .
H4A H -0.0297 0.9096 0.0671 0.084 Uiso 1 1 calc R U . . .
H4B H -0.0278 0.7369 0.0514 0.084 Uiso 1 1 calc R U . . .
H4C H -0.1006 0.7827 -0.1042 0.084 Uiso 1 1 calc R U . . .
C11 C 0.5806(3) 0.7916(3) 0.5778(3) 0.0223(6) Uani 1 1 d . . . . .
C12 C 0.6670(3) 0.9349(3) 0.6570(3) 0.0271(6) Uani 1 1 d . . . . .
H12 H 0.6830 0.9856 0.7652 0.033 Uiso 1 1 calc R U . . .
C13 C 0.7287(4) 1.0015(3) 0.5748(4) 0.0332(7) Uani 1 1 d . . . . .
H13 H 0.7883 1.0990 0.6261 0.040 Uiso 1 1 calc R U . . .
C14 C 0.7030(4) 0.9252(3) 0.4169(4) 0.0333(7) Uani 1 1 d . . . . .
H14 H 0.7442 0.9696 0.3584 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6163(3) 0.7833(3) 0.3462(3) 0.0271(6) Uani 1 1 d . . . . .
H15 H 0.5984 0.7313 0.2379 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2809(3) 0.6678(3) 0.5589(3) 0.0227(6) Uani 1 1 d . . . . .
C22 C 0.1713(3) 0.7268(3) 0.6278(3) 0.0279(6) Uani 1 1 d . . . . .
H22 H 0.2062 0.7826 0.7379 0.033 Uiso 1 1 calc R U . . .
C23 C 0.0096(4) 0.7022(4) 0.5321(4) 0.0349(7) Uani 1 1 d . . . . .
H23 H -0.0683 0.7392 0.5766 0.042 Uiso 1 1 calc R U . . .
C24 C -0.0371(4) 0.6237(3) 0.3720(4) 0.0332(7) Uani 1 1 d . . . . .
H24 H -0.1469 0.6079 0.3045 0.040 Uiso 1 1 calc R U . . .
C25 C 0.0785(3) 0.5685(3) 0.3113(3) 0.0276(6) Uani 1 1 d . . . . .
H25 H 0.0460 0.5150 0.2009 0.033 Uiso 1 1 calc R U . . .
C31 C 0.5513(5) 0.8115(4) 0.9823(4) 0.0455(9) Uani 1 1 d . . . . .
H31A H 0.5308 0.7052 0.9682 0.068 Uiso 1 1 calc R U . . .
H31B H 0.4863 0.8682 1.0389 0.068 Uiso 1 1 calc R U . . .
H31C H 0.6656 0.8487 1.0440 0.068 Uiso 1 1 calc R U . . .


_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
Cu1 N2 2.073(2) . ?
Cu1 N1 2.078(2) . ?
Cu1 P1 2.1641(8) 2_666 ?
Cu1 Cl1 2.3409(7) . ?
P1 O1 1.6163(19) . ?
P1 C11 1.833(3) . ?
P1 C21 1.839(3) . ?
P1 Cu1 2.1642(8) 2_666 ?
O1 C31 1.427(4) . ?
N1 C15 1.341(4) . ?
N1 C11 1.353(3) . ?
N2 C25 1.347(3) . ?
N2 C21 1.354(3) . ?
O2 C4 1.418(5) . ?
O2 H2 0.8400 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C11 C12 1.394(4) . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C21 C22 1.389(4) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
N2 Cu1 N1 92.93(9) . . ?
N2 Cu1 P1 119.75(7) . 2_666 ?
N1 Cu1 P1 118.80(6) . 2_666 ?
N2 Cu1 Cl1 100.71(6) . . ?
N1 Cu1 Cl1 100.49(7) . . ?
P1 Cu1 Cl1 119.28(3) 2_666 . ?
O1 P1 C11 98.53(11) . . ?
O1 P1 C21 100.12(12) . . ?
C11 P1 C21 100.73(12) . . ?
O1 P1 Cu1 121.41(8) . 2_666 ?
C11 P1 Cu1 116.46(9) . 2_666 ?
C21 P1 Cu1 116.01(9) . 2_666 ?
C31 O1 P1 120.81(19) . . ?
C15 N1 C11 118.2(2) . . ?
C15 N1 Cu1 120.55(18) . . ?
C11 N1 Cu1 120.79(18) . . ?
C25 N2 C21 118.1(2) . . ?
C25 N2 Cu1 121.08(18) . . ?
C21 N2 Cu1 120.55(18) . . ?
C4 O2 H2 109.5 . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C11 C12 122.2(3) . . ?
N1 C11 P1 115.24(19) . . ?
C12 C11 P1 122.5(2) . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
N1 C15 C14 122.8(3) . . ?
N1 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N2 C21 C22 122.3(2) . . ?
N2 C21 P1 115.69(19) . . ?
C22 C21 P1 122.0(2) . . ?
C23 C22 C21 118.5(3) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 119.0(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
N2 C25 C24 122.6(3) . . ?
N2 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

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
C11 P1 O1 C31 -142.5(3) . . . . ?
C21 P1 O1 C31 114.9(3) . . . . ?
Cu1 P1 O1 C31 -14.2(3) 2_666 . . . ?
C15 N1 C11 C12 -0.9(4) . . . . ?
Cu1 N1 C11 C12 -173.1(2) . . . . ?
C15 N1 C11 P1 -179.2(2) . . . . ?
Cu1 N1 C11 P1 8.6(3) . . . . ?
O1 P1 C11 N1 -165.72(19) . . . . ?
C21 P1 C11 N1 -63.6(2) . . . . ?
Cu1 P1 C11 N1 62.7(2) 2_666 . . . ?
O1 P1 C11 C12 16.0(2) . . . . ?
C21 P1 C11 C12 118.1(2) . . . . ?
Cu1 P1 C11 C12 -115.6(2) 2_666 . . . ?
N1 C11 C12 C13 0.4(4) . . . . ?
P1 C11 C12 C13 178.5(2) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C11 N1 C15 C14 0.8(4) . . . . ?
Cu1 N1 C15 C14 173.1(2) . . . . ?
C13 C14 C15 N1 -0.3(5) . . . . ?
C25 N2 C21 C22 1.9(4) . . . . ?
Cu1 N2 C21 C22 176.4(2) . . . . ?
C25 N2 C21 P1 -179.6(2) . . . . ?
Cu1 N2 C21 P1 -5.1(3) . . . . ?
O1 P1 C21 N2 162.5(2) . . . . ?
C11 P1 C21 N2 61.7(2) . . . . ?
Cu1 P1 C21 N2 -64.9(2) 2_666 . . . ?
O1 P1 C21 C22 -19.0(3) . . . . ?
C11 P1 C21 C22 -119.8(2) . . . . ?
Cu1 P1 C21 C22 113.6(2) 2_666 . . . ?
N2 C21 C22 C23 -0.2(4) . . . . ?
P1 C21 C22 C23 -178.6(2) . . . . ?
C21 C22 C23 C24 -1.5(4) . . . . ?
C22 C23 C24 C25 1.4(5) . . . . ?
C21 N2 C25 C24 -2.0(4) . . . . ?
Cu1 N2 C25 C24 -176.5(2) . . . . ?
C23 C24 C25 N2 0.4(5) . . . . ?

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1505960'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Schirin Hanf'
_cambridge_user_crsid            sh811
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SH185
_cambridge_data_id               DW_B2_0127
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H34 Cl2 Li2 N4 O2 P2'
_chemical_formula_sum            'C28 H34 Cl2 Li2 N4 O2 P2'
_chemical_formula_weight         605.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   19.1423(14)
_cell_length_b                   8.0771(6)
_cell_length_c                   22.2684(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.894(4)
_cell_angle_gamma                90
_cell_volume                     3327.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      4.11
_cell_measurement_theta_max      58.20

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.896
_shelx_estimated_absorpt_T_min   0.639
_shelx_estimated_absorpt_T_max   0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5975
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33730
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.108
_diffrn_reflns_theta_max         59.462
_diffrn_reflns_theta_full        59.462
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2405
_reflns_number_gt                1687
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
2-butoxide group modelled in two orientations
terminal C atoms (C2/C4) constrained to lie at the same position
1,2- and 1,3-distances restrained to specified values
atoms refined anisotropically, with ISOR restraints
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0858P)²+13.7945P] 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         2405
_refine_ls_number_parameters     200
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.2042
_refine_ls_wR_factor_gt          0.1768
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.066

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
Cl1 Cl 0.30175(7) 0.89470(17) 0.30535(6) 0.0622(5) Uani 1 1 d . . . . .
P1 P 0.15425(8) 0.7274(2) 0.42557(7) 0.0661(5) Uani 1 1 d . . . . .
O1 O 0.1021(2) 0.6864(6) 0.47044(17) 0.0793(12) Uani 1 1 d D . . . .
N1 N 0.1109(2) 0.8059(5) 0.3046(2) 0.0618(12) Uani 1 1 d . . . . .
N2 N 0.2032(2) 0.5111(6) 0.3533(2) 0.0661(13) Uani 1 1 d . . . . .
Li1 Li 0.2072(5) 0.7109(12) 0.2949(5) 0.067(2) Uani 1 1 d . . . . .
C1 C 0.1217(4) 0.7718(8) 0.5321(3) 0.055(3) Uani 0.649(15) 1 d D U P A 1
H1A H 0.1719 0.7414 0.5555 0.066 Uiso 0.649(15) 1 calc R U P A 1
C2 C 0.1130(5) 0.9670(8) 0.5280(4) 0.114(3) Uani 0.649(15) 1 d D U P A 1
H2A H 0.1267 1.0141 0.5700 0.171 Uiso 0.649(15) 1 calc R U P A 1
H2B H 0.1443 1.0123 0.5035 0.171 Uiso 0.649(15) 1 calc R U P A 1
H2C H 0.0626 0.9951 0.5081 0.171 Uiso 0.649(15) 1 calc R U P A 1
C3 C 0.0666(5) 0.7057(9) 0.5660(4) 0.070(3) Uani 0.649(15) 1 d D U P A 1
H3A H 0.0166 0.7231 0.5405 0.084 Uiso 0.649(15) 1 calc R U P A 1
H3B H 0.0724 0.7629 0.6063 0.084 Uiso 0.649(15) 1 calc R U P A 1
C4 C 0.0828(5) 0.5188(8) 0.5762(4) 0.133(3) Uani 0.649(15) 1 d D U P A 1
H4A H 0.0491 0.4699 0.5978 0.199 Uiso 0.649(15) 1 calc R U P A 1
H4B H 0.0770 0.4642 0.5359 0.199 Uiso 0.649(15) 1 calc R U P A 1
H4C H 0.1325 0.5038 0.6014 0.199 Uiso 0.649(15) 1 calc R U P A 1
C1A C 0.1108(11) 0.6564(12) 0.5379(5) 0.120(10) Uani 0.351(15) 1 d D U P A 2
H1B H 0.1634 0.6720 0.5586 0.144 Uiso 0.351(15) 1 calc R U P A 2
C2A C 0.0828(5) 0.5188(8) 0.5762(4) 0.133(3) Uani 0.351(15) 1 d D U P A 2
H2D H 0.1004 0.5423 0.6207 0.199 Uiso 0.351(15) 1 calc R U P A 2
H2E H 0.0298 0.5182 0.5645 0.199 Uiso 0.351(15) 1 calc R U P A 2
H2F H 0.1007 0.4104 0.5672 0.199 Uiso 0.351(15) 1 calc R U P A 2
C3A C 0.0731(9) 0.8201(12) 0.5465(10) 0.097(8) Uani 0.351(15) 1 d D U P A 2
H3C H 0.0226 0.8184 0.5206 0.116 Uiso 0.351(15) 1 calc R U P A 2
H3D H 0.0719 0.8317 0.5905 0.116 Uiso 0.351(15) 1 calc R U P A 2
C4A C 0.1130(5) 0.9670(8) 0.5280(4) 0.114(3) Uani 0.351(15) 1 d D U P A 2
H4D H 0.0883 1.0698 0.5337 0.171 Uiso 0.351(15) 1 calc R U P A 2
H4E H 0.1627 0.9694 0.5541 0.171 Uiso 0.351(15) 1 calc R U P A 2
H4F H 0.1135 0.9562 0.4843 0.171 Uiso 0.351(15) 1 calc R U P A 2
C11 C 0.0857(3) 0.7929(7) 0.3553(3) 0.0588(14) Uani 1 1 d . . . . .
C12 C 0.0165(3) 0.8382(9) 0.3558(3) 0.0806(19) Uani 1 1 d . . . . .
H12 H 0.0008 0.8293 0.3928 0.097 Uiso 1 1 calc R U . . .
C13 C -0.0299(4) 0.8967(9) 0.3019(3) 0.092(2) Uani 1 1 d . . . . .
H13 H -0.0782 0.9267 0.3011 0.111 Uiso 1 1 calc R U . . .
C14 C -0.0052(4) 0.9106(9) 0.2501(4) 0.092(2) Uani 1 1 d . . . . .
H14 H -0.0355 0.9538 0.2127 0.111 Uiso 1 1 calc R U . . .
C15 C 0.0636(4) 0.8617(8) 0.2524(3) 0.0801(18) Uani 1 1 d . . . . .
H15 H 0.0792 0.8670 0.2153 0.096 Uiso 1 1 calc R U . . .
C21 C 0.1705(3) 0.5183(7) 0.3994(3) 0.0701(16) Uani 1 1 d . . . . .
C22 C 0.1545(6) 0.3770(10) 0.4283(5) 0.141(4) Uani 1 1 d . . . . .
H22 H 0.1308 0.3835 0.4609 0.169 Uiso 1 1 calc R U . . .
C23 C 0.1738(9) 0.2287(12) 0.4088(6) 0.190(6) Uani 1 1 d . . . . .
H23 H 0.1644 0.1301 0.4286 0.228 Uiso 1 1 calc R U . . .
C24 C 0.2062(6) 0.2188(10) 0.3616(5) 0.132(3) Uani 1 1 d . . . . .
H24 H 0.2190 0.1147 0.3477 0.159 Uiso 1 1 calc R U . . .
C25 C 0.2199(4) 0.3616(8) 0.3348(3) 0.085(2) Uani 1 1 d . . . . .
H25 H 0.2423 0.3556 0.3014 0.102 Uiso 1 1 calc R U . . .


_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
Cl1 Li1 2.306(10) . ?
Cl1 Li1 2.354(10) 7_565 ?
P1 O1 1.618(4) . ?
P1 C21 1.840(6) . ?
P1 C11 1.842(6) . ?
O1 C1A 1.489(9) . ?
O1 C1 1.495(7) . ?
N1 C11 1.341(6) . ?
N1 C15 1.354(8) . ?
N1 Li1 2.059(11) . ?
N2 C21 1.333(7) . ?
N2 C25 1.341(7) . ?
N2 Li1 2.086(11) . ?
Li1 Cl1 2.354(10) 7_565 ?
Li1 Li1 2.961(19) 7_565 ?
C1 C3 1.542(7) . ?
C1 C2 1.586(7) . ?
C1 H1A 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.546(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C1A C3A 1.542(10) . ?
C1A C2A 1.577(9) . ?
C1A H1B 1.0000 . ?
C2A H2D 0.9800 . ?
C2A H2E 0.9800 . ?
C2A H2F 0.9800 . ?
C3A C4A 1.524(9) . ?
C3A H3C 0.9900 . ?
C3A H3D 0.9900 . ?
C4A H4D 0.9800 . ?
C4A H4E 0.9800 . ?
C4A H4F 0.9800 . ?
C11 C12 1.377(8) . ?
C12 C13 1.379(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.360(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.363(9) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C21 C22 1.383(9) . ?
C22 C23 1.358(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.352(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.355(10) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?

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
Li1 Cl1 Li1 78.9(4) . 7_565 ?
O1 P1 C21 100.9(3) . . ?
O1 P1 C11 99.5(2) . . ?
C21 P1 C11 97.8(3) . . ?
C1A O1 P1 136.9(8) . . ?
C1 O1 P1 115.1(4) . . ?
C11 N1 C15 116.3(5) . . ?
C11 N1 Li1 125.8(5) . . ?
C15 N1 Li1 116.9(5) . . ?
C21 N2 C25 118.1(5) . . ?
C21 N2 Li1 123.1(5) . . ?
C25 N2 Li1 117.1(5) . . ?
N1 Li1 N2 92.6(4) . . ?
N1 Li1 Cl1 116.8(4) . . ?
N2 Li1 Cl1 126.0(5) . . ?
N1 Li1 Cl1 112.7(5) . 7_565 ?
N2 Li1 Cl1 107.8(4) . 7_565 ?
Cl1 Li1 Cl1 101.1(4) . 7_565 ?
N1 Li1 Li1 131.1(6) . 7_565 ?
N2 Li1 Li1 134.5(6) . 7_565 ?
Cl1 Li1 Li1 51.3(3) . 7_565 ?
Cl1 Li1 Li1 49.8(3) 7_565 7_565 ?
O1 C1 C3 104.4(5) . . ?
O1 C1 C2 114.1(6) . . ?
C3 C1 C2 107.3(5) . . ?
O1 C1 H1A 110.3 . . ?
C3 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 C4 105.9(6) . . ?
C1 C3 H3A 110.6 . . ?
C4 C3 H3A 110.6 . . ?
C1 C3 H3B 110.6 . . ?
C4 C3 H3B 110.6 . . ?
H3A C3 H3B 108.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C1A C3A 92.9(10) . . ?
O1 C1A C2A 134.0(11) . . ?
C3A C1A C2A 107.6(8) . . ?
O1 C1A H1B 106.4 . . ?
C3A C1A H1B 106.4 . . ?
C2A C1A H1B 106.4 . . ?
C1A C2A H2D 109.5 . . ?
C1A C2A H2E 109.5 . . ?
H2D C2A H2E 109.5 . . ?
C1A C2A H2F 109.5 . . ?
H2D C2A H2F 109.5 . . ?
H2E C2A H2F 109.5 . . ?
C4A C3A C1A 110.5(9) . . ?
C4A C3A H3C 109.5 . . ?
C1A C3A H3C 109.5 . . ?
C4A C3A H3D 109.5 . . ?
C1A C3A H3D 109.5 . . ?
H3C C3A H3D 108.1 . . ?
C3A C4A H4D 109.5 . . ?
C3A C4A H4E 109.5 . . ?
H4D C4A H4E 109.5 . . ?
C3A C4A H4F 109.5 . . ?
H4D C4A H4F 109.5 . . ?
H4E C4A H4F 109.5 . . ?
N1 C11 C12 122.7(6) . . ?
N1 C11 P1 113.9(4) . . ?
C12 C11 P1 123.2(5) . . ?
C11 C12 C13 119.4(6) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 118.7(6) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 119.1(7) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N1 C15 C14 123.8(6) . . ?
N1 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
N2 C21 C22 121.8(6) . . ?
N2 C21 P1 115.8(4) . . ?
C22 C21 P1 122.3(5) . . ?
C23 C22 C21 117.8(8) . . ?
C23 C22 H22 121.1 . . ?
C21 C22 H22 121.1 . . ?
C24 C23 C22 121.2(8) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 118.1(8) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
N2 C25 C24 122.9(7) . . ?
N2 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?

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
C21 P1 O1 C1A 94.1(8) . . . . ?
C11 P1 O1 C1A -165.9(7) . . . . ?
C21 P1 O1 C1 133.4(5) . . . . ?
C11 P1 O1 C1 -126.6(4) . . . . ?
P1 O1 C1 C3 -177.4(4) . . . . ?
P1 O1 C1 C2 65.8(7) . . . . ?
O1 C1 C3 C4 65.3(8) . . . . ?
C2 C1 C3 C4 -173.3(7) . . . . ?
P1 O1 C1A C3A 111.2(10) . . . . ?
P1 O1 C1A C2A -130.8(14) . . . . ?
O1 C1A C3A C4A -58.9(16) . . . . ?
C2A C1A C3A C4A 162.9(12) . . . . ?
C15 N1 C11 C12 -2.1(8) . . . . ?
Li1 N1 C11 C12 -170.4(6) . . . . ?
C15 N1 C11 P1 -176.8(4) . . . . ?
Li1 N1 C11 P1 14.9(7) . . . . ?
O1 P1 C11 N1 -167.9(4) . . . . ?
C21 P1 C11 N1 -65.4(4) . . . . ?
O1 P1 C11 C12 17.4(6) . . . . ?
C21 P1 C11 C12 119.9(5) . . . . ?
N1 C11 C12 C13 1.2(10) . . . . ?
P1 C11 C12 C13 175.5(5) . . . . ?
C11 C12 C13 C14 -1.2(11) . . . . ?
C12 C13 C14 C15 2.0(12) . . . . ?
C11 N1 C15 C14 3.0(9) . . . . ?
Li1 N1 C15 C14 172.4(7) . . . . ?
C13 C14 C15 N1 -3.1(12) . . . . ?
C25 N2 C21 C22 0.6(10) . . . . ?
Li1 N2 C21 C22 165.4(8) . . . . ?
C25 N2 C21 P1 176.4(5) . . . . ?
Li1 N2 C21 P1 -18.8(7) . . . . ?
O1 P1 C21 N2 169.7(4) . . . . ?
C11 P1 C21 N2 68.4(5) . . . . ?
O1 P1 C21 C22 -14.5(8) . . . . ?
C11 P1 C21 C22 -115.8(8) . . . . ?
N2 C21 C22 C23 0.7(16) . . . . ?
P1 C21 C22 C23 -174.8(10) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C21 N2 C25 C24 -1.2(11) . . . . ?
Li1 N2 C25 C24 -166.9(8) . . . . ?
C23 C24 C25 N2 0.5(16) . . . . ?

####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1505961'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Schirin Hanf'
_cambridge_user_crsid            sh811
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SH204-THF/Et2O
_cambridge_data_id               DW_B2_0150
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
 C53 H45 Cu2 N4 O6 P3 2+, 2(F6 P -), 2.18(C4 H8 O), 0.32(C4 H10 O)
;
_chemical_formula_sum            'C63 H65.64 Cu2 F12 N4 O8.50 P5'
_chemical_formula_weight         1524.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   14.9241(5)
_cell_length_b                   15.6614(5)
_cell_length_c                   15.8894(5)
_cell_angle_alpha                96.5105(17)
_cell_angle_beta                 105.7917(16)
_cell_angle_gamma                99.4915(16)
_cell_volume                     3475.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9025
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      66.55

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             1561
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.607
_shelx_estimated_absorpt_T_min   0.666
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6185
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90535
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.901
_diffrn_reflns_theta_max         66.786
_diffrn_reflns_theta_full        66.786
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12274
_reflns_number_gt                9807
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
#===========================================================================
disordered PF6 modelled as two orientations with a common P atom position
all P---F distances restrained to a common refined value
no restraints on the F...F distances
all F atoms refined anisotropically, with ISOR restraints
#===========================================================================
THF molecules: all bond distances restrained to standard values
all atoms anisotropic, with ISOR restraints
one molecule is disordered about a centre of inversion
#===========================================================================
diethylether superimposed on THF: all 1,2 and 1,3 distances restrained
all atoms anisotropic, with ISOR restraints
#===========================================================================
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²+6.4884P] 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         12274
_refine_ls_number_parameters     968
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.070

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
Cu1 Cu 0.25819(3) 0.82769(3) 0.74719(3) 0.02853(12) Uani 1 1 d . . . . .
Cu2 Cu 0.41588(3) 0.78171(3) 0.68571(3) 0.03225(13) Uani 1 1 d . . . . .
P1 P 0.24242(6) 0.68084(5) 0.73997(6) 0.0336(2) Uani 1 1 d . . . . .
P2 P 0.25056(6) 0.87246(5) 0.61525(5) 0.02880(18) Uani 1 1 d . . . . .
P3 P 0.39640(6) 0.89440(5) 0.85543(5) 0.03082(19) Uani 1 1 d . . . . .
P4 P 0.63560(8) 0.74123(7) 0.54852(9) 0.0565(3) Uani 0.565(13) 1 d D . P A 1
F1 F 0.6728(9) 0.8427(5) 0.5628(10) 0.083(4) Uani 0.565(13) 1 d D U P A 1
F2 F 0.5715(7) 0.7585(4) 0.6148(6) 0.081(3) Uani 0.565(13) 1 d D U P A 1
F3 F 0.7198(8) 0.7624(9) 0.6403(6) 0.142(4) Uani 0.565(13) 1 d D U P A 1
F4 F 0.7122(9) 0.7217(11) 0.5058(10) 0.105(5) Uani 0.565(13) 1 d D U P A 1
F5 F 0.5489(6) 0.7331(6) 0.4715(6) 0.122(4) Uani 0.565(13) 1 d D U P A 1
F6 F 0.6089(10) 0.6434(4) 0.5622(9) 0.108(4) Uani 0.565(13) 1 d D U P A 1
P4A P 0.63560(8) 0.74123(7) 0.54852(9) 0.0565(3) Uani 0.435(13) 1 d D . P A 2
F1A F 0.6667(13) 0.8381(6) 0.5381(13) 0.096(6) Uani 0.435(13) 1 d D U P A 2
F2A F 0.5376(5) 0.7670(4) 0.5454(12) 0.097(5) Uani 0.435(13) 1 d D U P A 2
F3A F 0.6686(14) 0.7425(13) 0.6477(6) 0.166(7) Uani 0.435(13) 1 d D U P A 2
F4A F 0.7282(9) 0.7136(14) 0.5425(12) 0.094(5) Uani 0.435(13) 1 d D U P A 2
F5A F 0.6097(15) 0.7384(11) 0.4419(5) 0.162(6) Uani 0.435(13) 1 d D U P A 2
F6A F 0.5789(9) 0.6422(6) 0.5137(11) 0.102(5) Uani 0.435(13) 1 d D U P A 2
P5 P 0.09228(7) 0.18493(7) 0.90793(9) 0.0546(3) Uani 1 1 d D . . B 2
F7 F 0.1574(2) 0.1150(2) 0.9175(3) 0.1118(14) Uani 1 1 d D U . B 2
F8 F 0.1820(2) 0.25699(19) 0.9207(3) 0.1027(12) Uani 1 1 d D U . B 2
F9 F 0.1026(5) 0.1973(4) 1.0062(3) 0.182(2) Uani 1 1 d D U . B 2
F10 F 0.0017(2) 0.1110(2) 0.8910(4) 0.167(2) Uani 1 1 d D U . B 2
F11 F 0.0772(4) 0.1688(4) 0.8069(3) 0.176(2) Uani 1 1 d D U . B 2
F12 F 0.0261(2) 0.25452(18) 0.8950(2) 0.0879(9) Uani 1 1 d D U . B 2
O1 O 0.31056(19) 0.66402(15) 0.83116(16) 0.0430(6) Uani 1 1 d . . . C 2
O2 O 0.14122(19) 0.61792(17) 0.7245(2) 0.0610(8) Uani 1 1 d . . . D 2
O3 O 0.22436(16) 0.79007(14) 0.53586(14) 0.0334(5) Uani 1 1 d . . . E 2
O4 O 0.18427(16) 0.93957(14) 0.57930(15) 0.0354(5) Uani 1 1 d . . . F 2
O5 O 0.46236(16) 0.98091(14) 0.84145(15) 0.0369(5) Uani 1 1 d . . . G 2
O6 O 0.39068(17) 0.93014(16) 0.95259(15) 0.0428(6) Uani 1 1 d . . . H 2
N1 N 0.3542(2) 0.65707(17) 0.63716(18) 0.0349(6) Uani 1 1 d . . . I 2
N2 N 0.43514(19) 0.89510(17) 0.64154(17) 0.0304(6) Uani 1 1 d . . . J 2
N3 N 0.5081(2) 0.79242(18) 0.80891(18) 0.0352(6) Uani 1 1 d . . . K 2
N4 N 0.1531(2) 0.86490(18) 0.78813(19) 0.0358(6) Uani 1 1 d . . . L 2
C1 C 0.3287(3) 0.5814(2) 0.8511(3) 0.0467(9) Uani 1 1 d . . . C 2
C2 C 0.4048(4) 0.5530(4) 0.8347(5) 0.093(2) Uani 1 1 d . . . C 2
H2A H 0.4449 0.5876 0.8086 0.112 Uiso 1 1 calc R U . C 2
C3 C 0.4231(5) 0.4729(4) 0.8565(6) 0.114(3) Uani 1 1 d . . . C 2
H3A H 0.4746 0.4516 0.8433 0.136 Uiso 1 1 calc R U . C 2
C4 C 0.3680(5) 0.4251(3) 0.8963(4) 0.0861(18) Uani 1 1 d . . . C 2
H4A H 0.3822 0.3715 0.9133 0.103 Uiso 1 1 calc R U . C 2
C5 C 0.2935(5) 0.4538(4) 0.9117(5) 0.104(2) Uani 1 1 d . . . C 2
H5A H 0.2538 0.4192 0.9382 0.125 Uiso 1 1 calc R U . C 2
C6 C 0.2730(5) 0.5327(3) 0.8898(4) 0.090(2) Uani 1 1 d . . . C 2
H6A H 0.2202 0.5526 0.9019 0.108 Uiso 1 1 calc R U . C 2
C7 C 0.0631(2) 0.6451(2) 0.7427(3) 0.0398(8) Uani 1 1 d . . . D 2
C8 C 0.0573(3) 0.6574(3) 0.8265(3) 0.0584(11) Uani 1 1 d . . . D 2
H8A H 0.1084 0.6500 0.8741 0.070 Uiso 1 1 calc R U . D 2
C9 C -0.0213(4) 0.6806(3) 0.8435(4) 0.0783(16) Uani 1 1 d . . . D 2
H9A H -0.0238 0.6910 0.9028 0.094 Uiso 1 1 calc R U . D 2
C10 C -0.0947(4) 0.6885(3) 0.7761(6) 0.0850(18) Uani 1 1 d . . . D 2
H10A H -0.1500 0.7026 0.7881 0.102 Uiso 1 1 calc R U . D 2
C11 C -0.0915(4) 0.6767(4) 0.6907(5) 0.0889(19) Uani 1 1 d . . . D 2
H11A H -0.1439 0.6831 0.6438 0.107 Uiso 1 1 calc R U . D 2
C12 C -0.0099(4) 0.6551(3) 0.6727(3) 0.0684(13) Uani 1 1 d . . . D 2
H12A H -0.0055 0.6476 0.6139 0.082 Uiso 1 1 calc R U . D 2
C13 C 0.2778(3) 0.6157(2) 0.6571(2) 0.0379(8) Uani 1 1 d . . . I 2
C14 C 0.2329(3) 0.5290(3) 0.6205(3) 0.0582(11) Uani 1 1 d . . . I 2
H14A H 0.1780 0.5023 0.6344 0.070 Uiso 1 1 calc R U . I 2
C15 C 0.2700(4) 0.4828(3) 0.5637(3) 0.0736(15) Uani 1 1 d . . . I 2
H15A H 0.2411 0.4235 0.5379 0.088 Uiso 1 1 calc R U . I 2
C16 C 0.3494(4) 0.5237(3) 0.5448(3) 0.0696(14) Uani 1 1 d . . . I 2
H16A H 0.3768 0.4925 0.5069 0.084 Uiso 1 1 calc R U . I 2
C17 C 0.3888(3) 0.6105(2) 0.5817(3) 0.0483(9) Uani 1 1 d . . . I 2
H17A H 0.4427 0.6385 0.5671 0.058 Uiso 1 1 calc R U . I 2
C18 C 0.2382(2) 0.7965(2) 0.4522(2) 0.0331(7) Uani 1 1 d . . . E 2
C19 C 0.3122(3) 0.7649(2) 0.4335(2) 0.0402(8) Uani 1 1 d . . . E 2
H19A H 0.3559 0.7439 0.4778 0.048 Uiso 1 1 calc R U . E 2
C20 C 0.3223(3) 0.7639(3) 0.3494(3) 0.0487(9) Uani 1 1 d . . . E 2
H20A H 0.3727 0.7412 0.3356 0.058 Uiso 1 1 calc R U . E 2
C21 C 0.2601(3) 0.7954(3) 0.2860(3) 0.0532(10) Uani 1 1 d . . . E 2
H21A H 0.2673 0.7946 0.2283 0.064 Uiso 1 1 calc R U . E 2
C22 C 0.1871(3) 0.8283(3) 0.3064(3) 0.0589(11) Uani 1 1 d . . . E 2
H22A H 0.1443 0.8507 0.2625 0.071 Uiso 1 1 calc R U . E 2
C23 C 0.1751(3) 0.8292(3) 0.3900(3) 0.0493(9) Uani 1 1 d . . . E 2
H23A H 0.1246 0.8518 0.4039 0.059 Uiso 1 1 calc R U . E 2
C24 C 0.0913(2) 0.9319(2) 0.5864(2) 0.0371(8) Uani 1 1 d . . . F 2
C25 C 0.0242(3) 0.8556(3) 0.5509(3) 0.0508(10) Uani 1 1 d . . . F 2
H25A H 0.0399 0.8058 0.5227 0.061 Uiso 1 1 calc R U . F 2
C26 C -0.0664(3) 0.8535(4) 0.5576(4) 0.0710(14) Uani 1 1 d . . . F 2
H26A H -0.1139 0.8015 0.5333 0.085 Uiso 1 1 calc R U . F 2
C27 C -0.0892(4) 0.9254(4) 0.5988(4) 0.0757(16) Uani 1 1 d . . . F 2
H27A H -0.1518 0.9231 0.6031 0.091 Uiso 1 1 calc R U . F 2
C28 C -0.0205(4) 1.0006(4) 0.6339(3) 0.0704(14) Uani 1 1 d . . . F 2
H28A H -0.0359 1.0502 0.6628 0.085 Uiso 1 1 calc R U . F 2
C29 C 0.0706(3) 1.0050(3) 0.6276(3) 0.0526(10) Uani 1 1 d . . . F 2
H29A H 0.1178 1.0572 0.6511 0.063 Uiso 1 1 calc R U . F 2
C30 C 0.3621(2) 0.9350(2) 0.6098(2) 0.0292(7) Uani 1 1 d . . . J 2
C31 C 0.3746(3) 1.0153(2) 0.5813(2) 0.0353(7) Uani 1 1 d . . . J 2
H31A H 0.3218 1.0415 0.5589 0.042 Uiso 1 1 calc R U . J 2
C32 C 0.4660(3) 1.0566(2) 0.5862(2) 0.0404(8) Uani 1 1 d . . . J 2
H32A H 0.4770 1.1116 0.5670 0.049 Uiso 1 1 calc R U . J 2
C33 C 0.5407(3) 1.0164(2) 0.6194(2) 0.0413(8) Uani 1 1 d . . . J 2
H33A H 0.6039 1.0439 0.6240 0.050 Uiso 1 1 calc R U . J 2
C34 C 0.5229(2) 0.9361(2) 0.6460(2) 0.0360(7) Uani 1 1 d . . . J 2
H34A H 0.5749 0.9088 0.6684 0.043 Uiso 1 1 calc R U . J 2
C35 C 0.4300(3) 1.0560(2) 0.8159(2) 0.0366(8) Uani 1 1 d . . . G 2
C36 C 0.3381(3) 1.0668(2) 0.8051(2) 0.0422(8) Uani 1 1 d . . . G 2
H36A H 0.2921 1.0224 0.8148 0.051 Uiso 1 1 calc R U . G 2
C37 C 0.3140(3) 1.1440(3) 0.7797(3) 0.0546(10) Uani 1 1 d . . . G 2
H37A H 0.2510 1.1529 0.7719 0.066 Uiso 1 1 calc R U . G 2
C38 C 0.3819(4) 1.2079(3) 0.7658(3) 0.0639(12) Uani 1 1 d . . . G 2
H38A H 0.3648 1.2599 0.7466 0.077 Uiso 1 1 calc R U . G 2
C39 C 0.4740(4) 1.1967(3) 0.7796(3) 0.0605(12) Uani 1 1 d . . . G 2
H39A H 0.5206 1.2418 0.7719 0.073 Uiso 1 1 calc R U . G 2
C40 C 0.4990(3) 1.1206(2) 0.8047(2) 0.0437(9) Uani 1 1 d . . . G 2
H40A H 0.5625 1.1126 0.8141 0.052 Uiso 1 1 calc R U . G 2
C41 C 0.3186(2) 0.8946(2) 0.9870(2) 0.0365(8) Uani 1 1 d . . . H 2
C42 C 0.3031(3) 0.8080(3) 0.9954(2) 0.0453(9) Uani 1 1 d . . . H 2
H42A H 0.3406 0.7704 0.9770 0.054 Uiso 1 1 calc R U . H 2
C43 C 0.2326(3) 0.7759(3) 1.0310(3) 0.0578(11) Uani 1 1 d . . . H 2
H43A H 0.2210 0.7157 1.0369 0.069 Uiso 1 1 calc R U . H 2
C44 C 0.1792(3) 0.8300(4) 1.0577(3) 0.0625(12) Uani 1 1 d . . . H 2
H44A H 0.1299 0.8069 1.0811 0.075 Uiso 1 1 calc R U . H 2
C45 C 0.1960(3) 0.9172(4) 1.0512(3) 0.0685(13) Uani 1 1 d . . . H 2
H45A H 0.1594 0.9545 1.0715 0.082 Uiso 1 1 calc R U . H 2
C46 C 0.2673(3) 0.9520(3) 1.0147(3) 0.0549(10) Uani 1 1 d . . . H 2
H46A H 0.2797 1.0123 1.0093 0.066 Uiso 1 1 calc R U . H 2
C47 C 0.4924(2) 0.8338(2) 0.8809(2) 0.0341(7) Uani 1 1 d . . . K 2
C48 C 0.5465(3) 0.8327(3) 0.9660(2) 0.0462(9) Uani 1 1 d . . . K 2
H48A H 0.5322 0.8607 1.0156 0.055 Uiso 1 1 calc R U . K 2
C49 C 0.6217(3) 0.7901(3) 0.9781(3) 0.0542(10) Uani 1 1 d . . . K 2
H49A H 0.6600 0.7882 1.0361 0.065 Uiso 1 1 calc R U . K 2
C50 C 0.6403(3) 0.7505(3) 0.9048(3) 0.0524(10) Uani 1 1 d . . . K 2
H50A H 0.6929 0.7223 0.9115 0.063 Uiso 1 1 calc R U . K 2
C51 C 0.5823(3) 0.7521(3) 0.8220(3) 0.0473(9) Uani 1 1 d . . . K 2
H51A H 0.5950 0.7235 0.7718 0.057 Uiso 1 1 calc R U . K 2
C52 C 0.0929(2) 0.8839(2) 0.8113(2) 0.0358(7) Uani 1 1 d . . . L 2
C53 C 0.0162(3) 0.9104(3) 0.8425(3) 0.0589(11) Uani 1 1 d . . . L 2
H53A H 0.0098 0.8808 0.8923 0.088 Uiso 1 1 calc R U . L 2
H53B H -0.0436 0.8939 0.7941 0.088 Uiso 1 1 calc R U . L 2
H53C H 0.0313 0.9741 0.8619 0.088 Uiso 1 1 calc R U . L 2
O1S O 0.4061(3) 0.6042(3) 0.2357(3) 0.1118(15) Uani 1 1 d D U . M 2
C2S C 0.4165(6) 0.5521(5) 0.3049(5) 0.133(3) Uani 1 1 d D U . M 2
H1S H 0.4164 0.5871 0.3608 0.159 Uiso 1 1 calc R U . M 2
H2S H 0.4772 0.5315 0.3152 0.159 Uiso 1 1 calc R U . M 2
C3S C 0.3364(9) 0.4776(7) 0.2762(7) 0.222(6) Uani 1 1 d D U . M 2
H3S H 0.2912 0.4836 0.3109 0.267 Uiso 1 1 calc R U . M 2
H4S H 0.3587 0.4220 0.2839 0.267 Uiso 1 1 calc R U . M 2
C4S C 0.2902(8) 0.4786(6) 0.1805(7) 0.191(5) Uani 1 1 d D U . M 2
H5S H 0.3121 0.4374 0.1424 0.229 Uiso 1 1 calc R U . M 2
H6S H 0.2201 0.4619 0.1658 0.229 Uiso 1 1 calc R U . M 2
C5S C 0.3193(5) 0.5690(5) 0.1680(5) 0.131(3) Uani 1 1 d D U . M 2
H7S H 0.3285 0.5701 0.1087 0.157 Uiso 1 1 calc R U . M 2
H8S H 0.2704 0.6033 0.1734 0.157 Uiso 1 1 calc R U . M 2
O1T O 0.0368(5) 0.3633(5) 0.5765(5) 0.107(2) Uani 0.683(9) 1 d D U P N 1
C2T C 0.0658(8) 0.3293(7) 0.6563(6) 0.113(4) Uani 0.683(9) 1 d D U P N 1
H1T H 0.1358 0.3358 0.6768 0.136 Uiso 0.683(9) 1 calc R U P N 1
H2T H 0.0357 0.2665 0.6483 0.136 Uiso 0.683(9) 1 calc R U P N 1
C3T C 0.0323(7) 0.3838(7) 0.7201(6) 0.120(4) Uani 0.683(9) 1 d D U P N 1
H3T H 0.0811 0.4372 0.7508 0.144 Uiso 0.683(9) 1 calc R U P N 1
H4T H 0.0161 0.3500 0.7648 0.144 Uiso 0.683(9) 1 calc R U P N 1
C4T C -0.0539(5) 0.4065(4) 0.6613(5) 0.113(2) Uani 0.683(9) 1 d D U P N 1
H5T H -0.1115 0.3635 0.6588 0.135 Uiso 0.683(9) 1 calc R U P N 1
H6T H -0.0610 0.4656 0.6845 0.135 Uiso 0.683(9) 1 calc R U P N 1
C5T C -0.0420(7) 0.4048(6) 0.5731(5) 0.103(3) Uani 0.683(9) 1 d D U P N 1
H7T H -0.0999 0.3708 0.5271 0.124 Uiso 0.683(9) 1 calc R U P N 1
H8T H -0.0283 0.4651 0.5600 0.124 Uiso 0.683(9) 1 calc R U P N 1
C1E C 0.0896(11) 0.3449(13) 0.7100(10) 0.077(5) Uani 0.317(9) 1 d D U P N 2
H1E H 0.0528 0.3080 0.7408 0.092 Uiso 0.317(9) 1 calc R U P N 2
H2E H 0.1267 0.3984 0.7525 0.092 Uiso 0.317(9) 1 calc R U P N 2
C2E C 0.1579(13) 0.2939(12) 0.6790(14) 0.099(7) Uani 0.317(9) 1 d D U P N 2
H3E H 0.2012 0.2779 0.7305 0.148 Uiso 0.317(9) 1 calc R U P N 2
H4E H 0.1212 0.2405 0.6376 0.148 Uiso 0.317(9) 1 calc R U P N 2
H5E H 0.1949 0.3308 0.6493 0.148 Uiso 0.317(9) 1 calc R U P N 2
O1E O 0.0247(7) 0.3692(8) 0.6346(8) 0.073(4) Uani 0.317(9) 1 d D U P N 2
C3E C -0.0539(5) 0.4065(4) 0.6613(5) 0.113(2) Uani 0.317(9) 1 d D U P N 2
H6E H -0.0273 0.4572 0.7102 0.135 Uiso 0.317(9) 1 calc R U P N 2
H7E H -0.0966 0.3613 0.6790 0.135 Uiso 0.317(9) 1 calc R U P N 2
C4E C -0.1060(13) 0.4350(13) 0.5733(10) 0.100(7) Uani 0.317(9) 1 d D U P N 2
H8E H -0.1593 0.4607 0.5815 0.149 Uiso 0.317(9) 1 calc R U P N 2
H9E H -0.0615 0.4787 0.5570 0.149 Uiso 0.317(9) 1 calc R U P N 2
H10E H -0.1301 0.3837 0.5260 0.149 Uiso 0.317(9) 1 calc R U P N 2
O1U O 0.1141(4) 0.5484(4) 0.0126(4) 0.0671(17) Uani 0.5 1 d D U P O -1
C2U C 0.0698(7) 0.4614(7) -0.0327(11) 0.085(4) Uani 0.5 1 d D U P O -1
H1U H 0.0941 0.4176 0.0029 0.102 Uiso 0.5 1 calc R U P O -1
H2U H 0.0819 0.4512 -0.0909 0.102 Uiso 0.5 1 calc R U P O -1
C3U C -0.0336(7) 0.4553(9) -0.0445(10) 0.094(4) Uani 0.5 1 d D U P O -1
H3U H -0.0644 0.3954 -0.0407 0.112 Uiso 0.5 1 calc R U P O -1
H4U H -0.0657 0.4701 -0.1026 0.112 Uiso 0.5 1 calc R U P O -1
C4U C -0.0373(8) 0.5208(9) 0.0300(11) 0.094(5) Uani 0.5 1 d D U P O -1
H5U H -0.0821 0.5588 0.0075 0.113 Uiso 0.5 1 calc R U P O -1
H6U H -0.0586 0.4905 0.0747 0.113 Uiso 0.5 1 calc R U P O -1
C5U C 0.0604(8) 0.5737(11) 0.0697(10) 0.102(5) Uani 0.5 1 d D U P O -1
H7U H 0.0600 0.6371 0.0735 0.123 Uiso 0.5 1 calc R U P O -1
H8U H 0.0882 0.5615 0.1301 0.123 Uiso 0.5 1 calc R U P O -1


_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
Cu1 N4 1.999(3) . ?
Cu1 P1 2.2595(9) . ?
Cu1 P2 2.2647(9) . ?
Cu1 P3 2.2924(9) . ?
Cu1 Cu2 2.9432(6) . ?
Cu2 N1 1.983(3) . ?
Cu2 N2 1.988(3) . ?
Cu2 N3 2.034(3) . ?
P1 O2 1.601(3) . ?
P1 O1 1.605(3) . ?
P1 C13 1.818(3) . ?
P2 O4 1.607(2) . ?
P2 O3 1.614(2) . ?
P2 C30 1.817(3) . ?
P3 O6 1.611(2) . ?
P3 O5 1.613(2) . ?
P3 C47 1.827(4) . ?
P4 F5 1.496(6) . ?
P4 F4 1.533(7) . ?
P4 F1 1.563(7) . ?
P4 F6 1.572(6) . ?
P4 F3 1.604(7) . ?
P4 F2 1.634(5) . ?
P4A F3A 1.514(8) . ?
P4A F4A 1.538(8) . ?
P4A F1A 1.553(8) . ?
P4A F2A 1.570(6) . ?
P4A F6A 1.595(8) . ?
P4A F5A 1.625(8) . ?
P5 F9 1.514(4) . ?
P5 F11 1.544(4) . ?
P5 F8 1.552(3) . ?
P5 F10 1.566(3) . ?
P5 F7 1.573(3) . ?
P5 F12 1.582(3) . ?
O1 C1 1.418(4) . ?
O2 C7 1.394(4) . ?
O3 C18 1.412(4) . ?
O4 C24 1.409(4) . ?
O5 C35 1.403(4) . ?
O6 C41 1.400(4) . ?
N1 C17 1.342(4) . ?
N1 C13 1.349(4) . ?
N2 C34 1.340(4) . ?
N2 C30 1.353(4) . ?
N3 C51 1.343(5) . ?
N3 C47 1.347(4) . ?
N4 C52 1.128(4) . ?
C1 C6 1.353(6) . ?
C1 C2 1.362(7) . ?
C2 C3 1.388(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.350(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.337(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.380(7) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.352(6) . ?
C7 C12 1.372(6) . ?
C8 C9 1.367(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.341(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.362(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.409(8) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.393(5) . ?
C14 C15 1.378(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.374(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.381(6) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.371(5) . ?
C18 C23 1.375(5) . ?
C19 C20 1.384(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.369(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.377(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.387(6) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C29 1.374(5) . ?
C24 C25 1.377(5) . ?
C25 C26 1.381(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.376(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.375(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.382(6) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C31 1.384(4) . ?
C31 C32 1.387(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.379(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.380(5) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.376(5) . ?
C35 C40 1.384(5) . ?
C36 C37 1.389(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.384(6) . ?
C37 H37A 0.9500 . ?
C38 C39 1.376(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.375(6) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.366(5) . ?
C41 C46 1.380(5) . ?
C42 C43 1.376(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.362(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.369(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.408(6) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.377(5) . ?
C48 C49 1.378(6) . ?
C48 H48A 0.9500 . ?
C49 C50 1.374(6) . ?
C49 H49A 0.9500 . ?
C50 C51 1.370(6) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C53 1.465(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
O1S C5S 1.418(6) . ?
O1S C2S 1.432(6) . ?
C2S C3S 1.457(6) . ?
C2S H1S 0.9900 . ?
C2S H2S 0.9900 . ?
C3S C4S 1.492(7) . ?
C3S H3S 0.9900 . ?
C3S H4S 0.9900 . ?
C4S C5S 1.461(6) . ?
C4S H5S 0.9900 . ?
C4S H6S 0.9900 . ?
C5S H7S 0.9900 . ?
C5S H8S 0.9900 . ?
O1T C2T 1.416(6) . ?
O1T C5T 1.426(6) . ?
C2T C3T 1.491(7) . ?
C2T H1T 0.9900 . ?
C2T H2T 0.9900 . ?
C3T C4T 1.493(7) . ?
C3T H3T 0.9900 . ?
C3T H4T 0.9900 . ?
C4T C5T 1.458(6) . ?
C4T H5T 0.9900 . ?
C4T H6T 0.9900 . ?
C5T H7T 0.9900 . ?
C5T H8T 0.9900 . ?
C1E O1E 1.454(9) . ?
C1E C2E 1.541(10) . ?
C1E H1E 0.9900 . ?
C1E H2E 0.9900 . ?
C2E H3E 0.9800 . ?
C2E H4E 0.9800 . ?
C2E H5E 0.9800 . ?
O1E C3E 1.530(8) . ?
C3E C4E 1.557(9) . ?
C3E H6E 0.9900 . ?
C3E H7E 0.9900 . ?
C4E H8E 0.9800 . ?
C4E H9E 0.9800 . ?
C4E H10E 0.9800 . ?
O1U C2U 1.426(7) . ?
O1U C5U 1.429(7) . ?
C2U C3U 1.488(7) . ?
C2U H1U 0.9900 . ?
C2U H2U 0.9900 . ?
C3U C4U 1.495(7) . ?
C3U H3U 0.9900 . ?
C3U H4U 0.9900 . ?
C4U C5U 1.481(7) . ?
C4U H5U 0.9900 . ?
C4U H6U 0.9900 . ?
C5U H7U 0.9900 . ?
C5U H8U 0.9900 . ?

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
N4 Cu1 P1 108.70(8) . . ?
N4 Cu1 P2 107.65(9) . . ?
P1 Cu1 P2 113.45(3) . . ?
N4 Cu1 P3 105.93(9) . . ?
P1 Cu1 P3 108.29(4) . . ?
P2 Cu1 P3 112.48(3) . . ?
N4 Cu1 Cu2 177.23(8) . . ?
P1 Cu1 Cu2 74.06(3) . . ?
P2 Cu1 Cu2 70.65(2) . . ?
P3 Cu1 Cu2 73.07(2) . . ?
N1 Cu2 N2 138.29(11) . . ?
N1 Cu2 N3 110.44(12) . . ?
N2 Cu2 N3 109.68(11) . . ?
N1 Cu2 Cu1 96.02(8) . . ?
N2 Cu2 Cu1 90.91(8) . . ?
N3 Cu2 Cu1 95.72(8) . . ?
O2 P1 O1 106.17(16) . . ?
O2 P1 C13 96.27(15) . . ?
O1 P1 C13 102.33(15) . . ?
O2 P1 Cu1 121.65(11) . . ?
O1 P1 Cu1 107.24(9) . . ?
C13 P1 Cu1 120.90(12) . . ?
O4 P2 O3 106.24(12) . . ?
O4 P2 C30 97.62(13) . . ?
O3 P2 C30 103.78(13) . . ?
O4 P2 Cu1 121.37(9) . . ?
O3 P2 Cu1 111.45(9) . . ?
C30 P2 Cu1 114.30(11) . . ?
O6 P3 O5 98.46(12) . . ?
O6 P3 C47 102.27(15) . . ?
O5 P3 C47 94.64(14) . . ?
O6 P3 Cu1 118.63(10) . . ?
O5 P3 Cu1 120.20(10) . . ?
C47 P3 Cu1 118.17(11) . . ?
F5 P4 F4 104.1(7) . . ?
F5 P4 F1 98.8(6) . . ?
F4 P4 F1 92.7(8) . . ?
F5 P4 F6 93.8(6) . . ?
F4 P4 F6 92.7(8) . . ?
F1 P4 F6 164.6(8) . . ?
F5 P4 F3 169.3(7) . . ?
F4 P4 F3 85.3(6) . . ?
F1 P4 F3 75.5(8) . . ?
F6 P4 F3 90.6(7) . . ?
F5 P4 F2 88.6(5) . . ?
F4 P4 F2 166.8(6) . . ?
F1 P4 F2 88.5(5) . . ?
F6 P4 F2 82.9(5) . . ?
F3 P4 F2 82.2(5) . . ?
F3A P4A F4A 88.7(9) . . ?
F3A P4A F1A 104.2(11) . . ?
F4A P4A F1A 95.5(11) . . ?
F3A P4A F2A 96.2(8) . . ?
F4A P4A F2A 174.9(9) . . ?
F1A P4A F2A 84.5(8) . . ?
F3A P4A F6A 101.3(9) . . ?
F4A P4A F6A 90.2(10) . . ?
F1A P4A F6A 154.0(10) . . ?
F2A P4A F6A 87.6(6) . . ?
F3A P4A F5A 174.7(9) . . ?
F4A P4A F5A 86.0(8) . . ?
F1A P4A F5A 75.7(10) . . ?
F2A P4A F5A 89.0(8) . . ?
F6A P4A F5A 79.4(8) . . ?
F9 P5 F11 177.1(4) . . ?
F9 P5 F8 92.7(3) . . ?
F11 P5 F8 90.2(3) . . ?
F9 P5 F10 89.6(4) . . ?
F11 P5 F10 87.5(4) . . ?
F8 P5 F10 177.6(3) . . ?
F9 P5 F7 91.3(3) . . ?
F11 P5 F7 88.8(3) . . ?
F8 P5 F7 88.75(17) . . ?
F10 P5 F7 90.71(18) . . ?
F9 P5 F12 90.4(3) . . ?
F11 P5 F12 89.5(2) . . ?
F8 P5 F12 91.43(16) . . ?
F10 P5 F12 89.04(17) . . ?
F7 P5 F12 178.2(2) . . ?
C1 O1 P1 125.8(2) . . ?
C7 O2 P1 124.7(2) . . ?
C18 O3 P2 123.73(19) . . ?
C24 O4 P2 121.9(2) . . ?
C35 O5 P3 124.9(2) . . ?
C41 O6 P3 123.5(2) . . ?
C17 N1 C13 117.4(3) . . ?
C17 N1 Cu2 119.6(3) . . ?
C13 N1 Cu2 123.0(2) . . ?
C34 N2 C30 117.9(3) . . ?
C34 N2 Cu2 120.0(2) . . ?
C30 N2 Cu2 122.0(2) . . ?
C51 N3 C47 117.6(3) . . ?
C51 N3 Cu2 121.0(2) . . ?
C47 N3 Cu2 121.1(2) . . ?
C52 N4 Cu1 178.4(3) . . ?
C6 C1 C2 120.1(4) . . ?
C6 C1 O1 119.9(4) . . ?
C2 C1 O1 119.9(4) . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C1 C6 C5 119.3(5) . . ?
C1 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
C8 C7 C12 120.8(4) . . ?
C8 C7 O2 121.0(4) . . ?
C12 C7 O2 118.1(4) . . ?
C7 C8 C9 120.7(5) . . ?
C7 C8 H8A 119.6 . . ?
C9 C8 H8A 119.6 . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C9 C10 C11 121.3(5) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C10 C11 C12 119.4(5) . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
C7 C12 C11 118.0(5) . . ?
C7 C12 H12A 121.0 . . ?
C11 C12 H12A 121.0 . . ?
N1 C13 C14 122.7(3) . . ?
N1 C13 P1 114.3(2) . . ?
C14 C13 P1 122.9(3) . . ?
C15 C14 C13 118.5(4) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C15 C16 C17 119.2(4) . . ?
C15 C16 H16A 120.4 . . ?
C17 C16 H16A 120.4 . . ?
N1 C17 C16 122.9(4) . . ?
N1 C17 H17A 118.6 . . ?
C16 C17 H17A 118.6 . . ?
C19 C18 C23 121.6(3) . . ?
C19 C18 O3 118.2(3) . . ?
C23 C18 O3 120.1(3) . . ?
C18 C19 C20 119.2(3) . . ?
C18 C19 H19A 120.4 . . ?
C20 C19 H19A 120.4 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C21 C22 C23 120.9(4) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C18 C23 C22 118.3(4) . . ?
C18 C23 H23A 120.9 . . ?
C22 C23 H23A 120.9 . . ?
C29 C24 C25 122.1(4) . . ?
C29 C24 O4 116.8(3) . . ?
C25 C24 O4 121.1(3) . . ?
C24 C25 C26 118.1(4) . . ?
C24 C25 H25A 120.9 . . ?
C26 C25 H25A 120.9 . . ?
C27 C26 C25 121.1(5) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C28 C27 C26 119.4(4) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C27 C28 C29 120.8(5) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
C24 C29 C28 118.4(4) . . ?
C24 C29 H29A 120.8 . . ?
C28 C29 H29A 120.8 . . ?
N2 C30 C31 122.8(3) . . ?
N2 C30 P2 111.2(2) . . ?
C31 C30 P2 126.0(3) . . ?
C30 C31 C32 118.4(3) . . ?
C30 C31 H31A 120.8 . . ?
C32 C31 H31A 120.8 . . ?
C33 C32 C31 118.9(3) . . ?
C33 C32 H32A 120.5 . . ?
C31 C32 H32A 120.5 . . ?
C32 C33 C34 119.5(3) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
N2 C34 C33 122.4(3) . . ?
N2 C34 H34A 118.8 . . ?
C33 C34 H34A 118.8 . . ?
C36 C35 C40 121.8(4) . . ?
C36 C35 O5 123.6(3) . . ?
C40 C35 O5 114.5(3) . . ?
C35 C36 C37 118.6(4) . . ?
C35 C36 H36A 120.7 . . ?
C37 C36 H36A 120.7 . . ?
C38 C37 C36 119.9(4) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C38 C39 C40 120.4(4) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C39 C40 C35 118.8(4) . . ?
C39 C40 H40A 120.6 . . ?
C35 C40 H40A 120.6 . . ?
C42 C41 C46 122.4(4) . . ?
C42 C41 O6 120.9(3) . . ?
C46 C41 O6 116.7(3) . . ?
C41 C42 C43 119.1(4) . . ?
C41 C42 H42A 120.5 . . ?
C43 C42 H42A 120.5 . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 H43A 119.8 . . ?
C42 C43 H43A 119.8 . . ?
C43 C44 C45 120.7(4) . . ?
C43 C44 H44A 119.7 . . ?
C45 C44 H44A 119.7 . . ?
C44 C45 C46 120.3(4) . . ?
C44 C45 H45A 119.8 . . ?
C46 C45 H45A 119.8 . . ?
C41 C46 C45 117.1(4) . . ?
C41 C46 H46A 121.4 . . ?
C45 C46 H46A 121.4 . . ?
N3 C47 C48 122.6(3) . . ?
N3 C47 P3 114.1(2) . . ?
C48 C47 P3 123.3(3) . . ?
C47 C48 C49 118.9(4) . . ?
C47 C48 H48A 120.6 . . ?
C49 C48 H48A 120.6 . . ?
C50 C49 C48 118.9(4) . . ?
C50 C49 H49A 120.6 . . ?
C48 C49 H49A 120.6 . . ?
C51 C50 C49 119.4(4) . . ?
C51 C50 H50A 120.3 . . ?
C49 C50 H50A 120.3 . . ?
N3 C51 C50 122.6(4) . . ?
N3 C51 H51A 118.7 . . ?
C50 C51 H51A 118.7 . . ?
N4 C52 C53 178.8(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C5S O1S C2S 109.9(5) . . ?
O1S C2S C3S 107.2(6) . . ?
O1S C2S H1S 110.3 . . ?
C3S C2S H1S 110.3 . . ?
O1S C2S H2S 110.3 . . ?
C3S C2S H2S 110.3 . . ?
H1S C2S H2S 108.5 . . ?
C2S C3S C4S 105.7(6) . . ?
C2S C3S H3S 110.6 . . ?
C4S C3S H3S 110.6 . . ?
C2S C3S H4S 110.6 . . ?
C4S C3S H4S 110.6 . . ?
H3S C3S H4S 108.7 . . ?
C5S C4S C3S 105.2(7) . . ?
C5S C4S H5S 110.7 . . ?
C3S C4S H5S 110.7 . . ?
C5S C4S H6S 110.7 . . ?
C3S C4S H6S 110.7 . . ?
H5S C4S H6S 108.8 . . ?
O1S C5S C4S 106.0(6) . . ?
O1S C5S H7S 110.5 . . ?
C4S C5S H7S 110.5 . . ?
O1S C5S H8S 110.5 . . ?
C4S C5S H8S 110.5 . . ?
H7S C5S H8S 108.7 . . ?
C2T O1T C5T 112.1(7) . . ?
O1T C2T C3T 103.7(7) . . ?
O1T C2T H1T 111.0 . . ?
C3T C2T H1T 111.0 . . ?
O1T C2T H2T 111.0 . . ?
C3T C2T H2T 111.0 . . ?
H1T C2T H2T 109.0 . . ?
C2T C3T C4T 102.7(7) . . ?
C2T C3T H3T 111.2 . . ?
C4T C3T H3T 111.2 . . ?
C2T C3T H4T 111.2 . . ?
C4T C3T H4T 111.2 . . ?
H3T C3T H4T 109.1 . . ?
C5T C4T C3T 107.7(6) . . ?
C5T C4T H5T 110.2 . . ?
C3T C4T H5T 110.2 . . ?
C5T C4T H6T 110.2 . . ?
C3T C4T H6T 110.2 . . ?
H5T C4T H6T 108.5 . . ?
O1T C5T C4T 104.4(6) . . ?
O1T C5T H7T 110.9 . . ?
C4T C5T H7T 110.9 . . ?
O1T C5T H8T 110.9 . . ?
C4T C5T H8T 110.9 . . ?
H7T C5T H8T 108.9 . . ?
O1E C1E C2E 110.3(11) . . ?
O1E C1E H1E 109.6 . . ?
C2E C1E H1E 109.6 . . ?
O1E C1E H2E 109.6 . . ?
C2E C1E H2E 109.6 . . ?
H1E C1E H2E 108.1 . . ?
C1E C2E H3E 109.5 . . ?
C1E C2E H4E 109.5 . . ?
H3E C2E H4E 109.5 . . ?
C1E C2E H5E 109.5 . . ?
H3E C2E H5E 109.5 . . ?
H4E C2E H5E 109.5 . . ?
C1E O1E C3E 111.3(9) . . ?
O1E C3E C4E 101.0(9) . . ?
O1E C3E H6E 111.6 . . ?
C4E C3E H6E 111.6 . . ?
O1E C3E H7E 111.6 . . ?
C4E C3E H7E 111.6 . . ?
H6E C3E H7E 109.4 . . ?
C3E C4E H8E 109.5 . . ?
C3E C4E H9E 109.5 . . ?
H8E C4E H9E 109.5 . . ?
C3E C4E H10E 109.5 . . ?
H8E C4E H10E 109.5 . . ?
H9E C4E H10E 109.5 . . ?
C2U O1U C5U 107.7(7) . . ?
O1U C2U C3U 105.2(7) . . ?
O1U C2U H1U 110.7 . . ?
C3U C2U H1U 110.7 . . ?
O1U C2U H2U 110.7 . . ?
C3U C2U H2U 110.7 . . ?
H1U C2U H2U 108.8 . . ?
C2U C3U C4U 104.4(8) . . ?
C2U C3U H3U 110.9 . . ?
C4U C3U H3U 110.9 . . ?
C2U C3U H4U 110.9 . . ?
C4U C3U H4U 110.9 . . ?
H3U C3U H4U 108.9 . . ?
C5U C4U C3U 106.6(8) . . ?
C5U C4U H5U 110.4 . . ?
C3U C4U H5U 110.4 . . ?
C5U C4U H6U 110.4 . . ?
C3U C4U H6U 110.4 . . ?
H5U C4U H6U 108.6 . . ?
O1U C5U C4U 106.2(7) . . ?
O1U C5U H7U 110.5 . . ?
C4U C5U H7U 110.5 . . ?
O1U C5U H8U 110.5 . . ?
C4U C5U H8U 110.5 . . ?
H7U C5U H8U 108.7 . . ?

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1505962'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Schirin Hanf'
_cambridge_user_crsid            sh811
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             SH085
_cambridge_data_id               DW_B2_0062
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H54 Cu2 N8 P2 2+, 2(F6 P -) '
_chemical_formula_sum            'C30 H54 Cu2 F12 N8 P4'
_chemical_formula_weight         1005.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.0995(5)
_cell_length_b                   9.0222(5)
_cell_length_c                   21.4868(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.122(2)
_cell_angle_gamma                90
_cell_volume                     2146.16(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9805
_cell_measurement_theta_min      5.32
_cell_measurement_theta_max      66.80

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.406
_shelx_estimated_absorpt_T_min   0.564
_shelx_estimated_absorpt_T_max   0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5928
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36582
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.993
_diffrn_reflns_theta_max         66.799
_diffrn_reflns_theta_full        66.799
_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             3796
_reflns_number_gt                3369
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0554P)²+4.2245P] 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         3796
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.077

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
Cu1 Cu 0.39256(3) 0.47682(5) 0.55014(2) 0.02553(15) Uani 1 1 d . . . . .
P1 P 0.42041(6) 0.60033(8) 0.42621(3) 0.02085(18) Uani 1 1 d . . . . .
N1 N 0.2944(2) 0.3816(3) 0.47481(11) 0.0249(5) Uani 1 1 d . . . . .
N2 N 0.3996(2) 0.6936(3) 0.35983(11) 0.0271(5) Uani 1 1 d . . . . .
N3 N 0.3625(2) 0.6898(3) 0.48932(10) 0.0238(5) Uani 1 1 d . . . . .
N4 N 0.2726(2) 0.5128(3) 0.61265(12) 0.0364(6) Uani 1 1 d . . . . .
P2 P 0.13203(8) 0.45010(11) 0.16291(4) 0.0398(2) Uani 1 1 d . . . . .
F1 F 0.1252(4) 0.5749(6) 0.1137(2) 0.162(2) Uani 1 1 d . . . . .
F2 F 0.2136(3) 0.3614(5) 0.12107(17) 0.1400(19) Uani 1 1 d . . . . .
F3 F 0.0155(3) 0.3804(6) 0.13187(19) 0.1314(16) Uani 1 1 d . . . . .
F4 F 0.0499(4) 0.5465(5) 0.2028(2) 0.1280(16) Uani 1 1 d . . . . .
F5 F 0.2505(3) 0.5196(5) 0.19523(17) 0.1169(14) Uani 1 1 d . . . . .
F6 F 0.1390(5) 0.3343(6) 0.2149(2) 0.177(2) Uani 1 1 d . . . . .
C11 C 0.3136(2) 0.4452(3) 0.41927(13) 0.0229(6) Uani 1 1 d . . . . .
C21 C 0.2640(3) 0.3881(3) 0.36338(14) 0.0286(6) Uani 1 1 d . . . . .
H21 H 0.2821 0.4312 0.3248 0.034 Uiso 1 1 calc R U . . .
C31 C 0.1879(3) 0.2674(4) 0.36460(16) 0.0367(7) Uani 1 1 d . . . . .
H31 H 0.1522 0.2271 0.3268 0.044 Uiso 1 1 calc R U . . .
C41 C 0.1639(3) 0.2059(4) 0.42109(17) 0.0399(8) Uani 1 1 d . . . . .
H41 H 0.1099 0.1246 0.4228 0.048 Uiso 1 1 calc R U . . .
C51 C 0.2202(3) 0.2649(4) 0.47552(15) 0.0333(7) Uani 1 1 d . . . . .
H51 H 0.2055 0.2208 0.5144 0.040 Uiso 1 1 calc R U . . .
C61 C 0.5061(3) 0.7465(4) 0.32898(14) 0.0319(7) Uani 1 1 d . . . . .
H61A H 0.5799 0.7250 0.3562 0.038 Uiso 1 1 calc R U . . .
H61B H 0.5004 0.8553 0.3236 0.038 Uiso 1 1 calc R U . . .
C71 C 0.5175(4) 0.6750(6) 0.26606(18) 0.0654(13) Uani 1 1 d . . . . .
H71A H 0.5219 0.5671 0.2710 0.098 Uiso 1 1 calc R U . . .
H71B H 0.5911 0.7108 0.2483 0.098 Uiso 1 1 calc R U . . .
H71C H 0.4471 0.7009 0.2381 0.098 Uiso 1 1 calc R U . . .
C81 C 0.2816(3) 0.7393(4) 0.33029(14) 0.0327(7) Uani 1 1 d . . . . .
H81A H 0.2170 0.7017 0.3555 0.039 Uiso 1 1 calc R U . . .
H81B H 0.2703 0.6933 0.2884 0.039 Uiso 1 1 calc R U . . .
C91 C 0.2685(3) 0.9055(4) 0.32357(19) 0.0481(9) Uani 1 1 d . . . . .
H91A H 0.2959 0.9535 0.3630 0.072 Uiso 1 1 calc R U . . .
H91B H 0.1836 0.9304 0.3130 0.072 Uiso 1 1 calc R U . . .
H91C H 0.3176 0.9404 0.2904 0.072 Uiso 1 1 calc R U . . .
C101 C 0.4450(3) 0.8121(3) 0.51235(14) 0.0302(7) Uani 1 1 d . . . . .
H10A H 0.4186 0.9055 0.4914 0.036 Uiso 1 1 calc R U . . .
H10B H 0.5277 0.7901 0.5005 0.036 Uiso 1 1 calc R U . . .
C111 C 0.4488(3) 0.8345(4) 0.58265(15) 0.0400(8) Uani 1 1 d . . . . .
H11A H 0.3681 0.8617 0.5946 0.060 Uiso 1 1 calc R U . . .
H11B H 0.5059 0.9139 0.5948 0.060 Uiso 1 1 calc R U . . .
H11C H 0.4747 0.7424 0.6038 0.060 Uiso 1 1 calc R U . . .
C121 C 0.2354(3) 0.7500(4) 0.48654(16) 0.0379(8) Uani 1 1 d . . . . .
H12A H 0.2266 0.8034 0.5262 0.045 Uiso 1 1 calc R U . . .
H12B H 0.2293 0.8254 0.4530 0.045 Uiso 1 1 calc R U . . .
C131 C 0.1290(3) 0.6515(5) 0.47634(18) 0.0498(9) Uani 1 1 d . . . . .
H13A H 0.1300 0.6042 0.4353 0.075 Uiso 1 1 calc R U . . .
H13B H 0.0549 0.7099 0.4781 0.075 Uiso 1 1 calc R U . . .
H13C H 0.1316 0.5751 0.5088 0.075 Uiso 1 1 calc R U . . .
C141 C 0.1923(3) 0.5232(4) 0.64151(15) 0.0375(8) Uani 1 1 d . . . . .
C151 C 0.0858(4) 0.5378(6) 0.67689(19) 0.0642(13) Uani 1 1 d . . . . .
H15A H 0.0849 0.6365 0.6959 0.096 Uiso 1 1 calc R U . . .
H15B H 0.0880 0.4622 0.7097 0.096 Uiso 1 1 calc R U . . .
H15C H 0.0130 0.5246 0.6489 0.096 Uiso 1 1 calc R U . . .


_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
Cu1 N4 1.985(3) . ?
Cu1 N1 2.072(2) . ?
Cu1 P1 2.2137(8) 3_666 ?
Cu1 N3 2.334(2) . ?
P1 N2 1.658(2) . ?
P1 N3 1.740(2) . ?
P1 C11 1.833(3) . ?
P1 Cu1 2.2137(8) 3_666 ?
N1 C51 1.337(4) . ?
N1 C11 1.355(4) . ?
N2 C81 1.473(4) . ?
N2 C61 1.476(4) . ?
N3 C101 1.495(4) . ?
N3 C121 1.509(4) . ?
N4 C141 1.126(4) . ?
P2 F6 1.526(4) . ?
P2 F1 1.543(4) . ?
P2 F2 1.545(3) . ?
P2 F3 1.545(3) . ?
P2 F4 1.561(3) . ?
P2 F5 1.573(3) . ?
C11 C21 1.384(4) . ?
C21 C31 1.380(5) . ?
C21 H21 0.9500 . ?
C31 C41 1.378(5) . ?
C31 H31 0.9500 . ?
C41 C51 1.392(5) . ?
C41 H41 0.9500 . ?
C51 H51 0.9500 . ?
C61 C71 1.511(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C81 C91 1.513(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C101 C111 1.522(4) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C121 C131 1.483(5) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C141 C151 1.457(5) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?

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
N4 Cu1 N1 104.81(11) . . ?
N4 Cu1 P1 124.03(8) . 3_666 ?
N1 Cu1 P1 118.75(7) . 3_666 ?
N4 Cu1 N3 99.71(10) . . ?
N1 Cu1 N3 81.84(9) . . ?
P1 Cu1 N3 118.76(6) 3_666 . ?
N2 P1 N3 113.50(12) . . ?
N2 P1 C11 105.55(13) . . ?
N3 P1 C11 98.32(12) . . ?
N2 P1 Cu1 115.31(9) . 3_666 ?
N3 P1 Cu1 111.07(8) . 3_666 ?
C11 P1 Cu1 111.65(9) . 3_666 ?
C51 N1 C11 118.7(2) . . ?
C51 N1 Cu1 127.4(2) . . ?
C11 N1 Cu1 113.89(18) . . ?
C81 N2 C61 115.6(2) . . ?
C81 N2 P1 125.3(2) . . ?
C61 N2 P1 118.94(19) . . ?
C101 N3 C121 107.2(2) . . ?
C101 N3 P1 110.40(17) . . ?
C121 N3 P1 122.19(19) . . ?
C101 N3 Cu1 111.27(17) . . ?
C121 N3 Cu1 114.46(19) . . ?
P1 N3 Cu1 90.51(10) . . ?
C141 N4 Cu1 169.3(3) . . ?
F6 P2 F1 176.3(3) . . ?
F6 P2 F2 94.0(3) . . ?
F1 P2 F2 88.9(3) . . ?
F6 P2 F3 92.0(3) . . ?
F1 P2 F3 90.2(3) . . ?
F2 P2 F3 92.6(2) . . ?
F6 P2 F4 88.9(3) . . ?
F1 P2 F4 88.2(3) . . ?
F2 P2 F4 177.1(3) . . ?
F3 P2 F4 87.7(2) . . ?
F6 P2 F5 87.3(3) . . ?
F1 P2 F5 90.6(3) . . ?
F2 P2 F5 87.5(2) . . ?
F3 P2 F5 179.3(3) . . ?
F4 P2 F5 92.2(2) . . ?
N1 C11 C21 121.9(3) . . ?
N1 C11 P1 113.2(2) . . ?
C21 C11 P1 124.7(2) . . ?
C31 C21 C11 118.9(3) . . ?
C31 C21 H21 120.6 . . ?
C11 C21 H21 120.6 . . ?
C41 C31 C21 119.5(3) . . ?
C41 C31 H31 120.3 . . ?
C21 C31 H31 120.3 . . ?
C31 C41 C51 118.9(3) . . ?
C31 C41 H41 120.6 . . ?
C51 C41 H41 120.6 . . ?
N1 C51 C41 122.1(3) . . ?
N1 C51 H51 119.0 . . ?
C41 C51 H51 119.0 . . ?
N2 C61 C71 112.7(3) . . ?
N2 C61 H61A 109.1 . . ?
C71 C61 H61A 109.1 . . ?
N2 C61 H61B 109.1 . . ?
C71 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C61 C71 H71A 109.5 . . ?
C61 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C61 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N2 C81 C91 113.3(3) . . ?
N2 C81 H81A 108.9 . . ?
C91 C81 H81A 108.9 . . ?
N2 C81 H81B 108.9 . . ?
C91 C81 H81B 108.9 . . ?
H81A C81 H81B 107.7 . . ?
C81 C91 H91A 109.5 . . ?
C81 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C81 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N3 C101 C111 113.5(3) . . ?
N3 C101 H10A 108.9 . . ?
C111 C101 H10A 108.9 . . ?
N3 C101 H10B 108.9 . . ?
C111 C101 H10B 108.9 . . ?
H10A C101 H10B 107.7 . . ?
C101 C111 H11A 109.5 . . ?
C101 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C101 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C131 C121 N3 121.5(3) . . ?
C131 C121 H12A 107.0 . . ?
N3 C121 H12A 107.0 . . ?
C131 C121 H12B 107.0 . . ?
N3 C121 H12B 107.0 . . ?
H12A C121 H12B 106.7 . . ?
C121 C131 H13A 109.5 . . ?
C121 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C121 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
N4 C141 C151 178.0(4) . . ?
C141 C151 H15A 109.5 . . ?
C141 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C141 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?

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
N3 P1 N2 C81 -58.5(3) . . . . ?
C11 P1 N2 C81 48.0(3) . . . . ?
Cu1 P1 N2 C81 171.8(2) 3_666 . . . ?
N3 P1 N2 C61 116.6(2) . . . . ?
C11 P1 N2 C61 -136.8(2) . . . . ?
Cu1 P1 N2 C61 -13.1(3) 3_666 . . . ?
N2 P1 N3 C101 -77.6(2) . . . . ?
C11 P1 N3 C101 171.4(2) . . . . ?
Cu1 P1 N3 C101 54.2(2) 3_666 . . . ?
N2 P1 N3 C121 49.8(3) . . . . ?
C11 P1 N3 C121 -61.3(3) . . . . ?
Cu1 P1 N3 C121 -178.4(2) 3_666 . . . ?
N2 P1 N3 Cu1 169.42(10) . . . . ?
C11 P1 N3 Cu1 58.39(11) . . . . ?
Cu1 P1 N3 Cu1 -58.73(8) 3_666 . . . ?
C51 N1 C11 C21 -3.5(4) . . . . ?
Cu1 N1 C11 C21 174.2(2) . . . . ?
C51 N1 C11 P1 -178.5(2) . . . . ?
Cu1 N1 C11 P1 -0.7(3) . . . . ?
N2 P1 C11 N1 -162.8(2) . . . . ?
N3 P1 C11 N1 -45.5(2) . . . . ?
Cu1 P1 C11 N1 71.1(2) 3_666 . . . ?
N2 P1 C11 C21 22.4(3) . . . . ?
N3 P1 C11 C21 139.7(3) . . . . ?
Cu1 P1 C11 C21 -103.6(2) 3_666 . . . ?
N1 C11 C21 C31 3.4(4) . . . . ?
P1 C11 C21 C31 177.7(2) . . . . ?
C11 C21 C31 C41 -0.6(5) . . . . ?
C21 C31 C41 C51 -1.8(5) . . . . ?
C11 N1 C51 C41 0.9(4) . . . . ?
Cu1 N1 C51 C41 -176.5(2) . . . . ?
C31 C41 C51 N1 1.7(5) . . . . ?
C81 N2 C61 C71 -68.6(4) . . . . ?
P1 N2 C61 C71 115.8(3) . . . . ?
C61 N2 C81 C91 -56.3(4) . . . . ?
P1 N2 C81 C91 119.0(3) . . . . ?
C121 N3 C101 C111 78.9(3) . . . . ?
P1 N3 C101 C111 -145.8(2) . . . . ?
Cu1 N3 C101 C111 -46.9(3) . . . . ?
C101 N3 C121 C131 -169.1(3) . . . . ?
P1 N3 C121 C131 62.2(4) . . . . ?
Cu1 N3 C121 C131 -45.2(4) . . . . ?

