# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_compound-2
_database_code_depnum_ccdc_archive 'CCDC 1883215'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H38 N4 O4 P4'
_chemical_formula_sum            'C22 H38 N4 O4 P4'
_chemical_formula_weight         546.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   34.968(2)
_cell_length_b                   34.968(2)
_cell_length_c                   6.2485(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6616.7(9)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    6452
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.8790
_cell_measurement_theta_min      2.0320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83782
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'numabs Rigaku 1999'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2610
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7348
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku saturn724'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2050
_reflns_number_total             2574
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2574
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+14.3065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1201
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C),
 C11(H11A,H11B,H11C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P2 P 0.72083(2) 0.56800(2) 0.37840(11) 0.0183(2) Uani 1 1 d . . . . .
P1 P 0.72365(2) 0.54357(2) 0.76253(11) 0.0183(2) Uani 1 1 d . . . . .
O2 O 0.76571(6) 0.61719(6) 0.3738(3) 0.0245(5) Uani 1 1 d . . . . .
O1 O 0.76973(6) 0.58693(6) 0.8490(3) 0.0236(5) Uani 1 1 d . . . . .
N1 N 0.73758(7) 0.53630(8) 0.5108(3) 0.0208(5) Uani 1 1 d . . . . .
N2 N 0.69855(8) 0.56659(7) 0.6226(3) 0.0192(5) Uani 1 1 d . . . . .
C3 C 0.83476(8) 0.65379(9) 0.8682(4) 0.0161(6) Uani 1 1 d . . . . .
H3 H 0.8358 0.6448 1.0104 0.019 Uiso 1 1 calc R . . . .
C1 C 0.79929(9) 0.62552(9) 0.7428(4) 0.0173(6) Uani 1 1 d . . . . .
C2 C 0.79758(9) 0.63882(9) 0.5320(4) 0.0182(6) Uani 1 1 d . . . . .
C8 C 0.76100(9) 0.51349(10) 0.4370(4) 0.0235(7) Uani 1 1 d . . . . .
C6 C 0.63623(10) 0.55291(10) 0.8491(5) 0.0301(7) Uani 1 1 d . . . . .
H6A H 0.6176 0.5255 0.7703 0.045 Uiso 1 1 calc GR . . . .
H6B H 0.6180 0.5650 0.9012 0.045 Uiso 1 1 calc GR . . . .
H6C H 0.6500 0.5467 0.9708 0.045 Uiso 1 1 calc GR . . . .
C4 C 0.67205(10) 0.58628(9) 0.7012(4) 0.0225(7) Uani 1 1 d . . . . .
C5 C 0.70142(11) 0.62896(10) 0.8244(5) 0.0321(8) Uani 1 1 d . . . . .
H5A H 0.7133 0.6222 0.9519 0.048 Uiso 1 1 calc GR . . . .
H5B H 0.6839 0.6425 0.8678 0.048 Uiso 1 1 calc GR . . . .
H5C H 0.7258 0.6495 0.7326 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.77039(11) 0.49276(11) 0.6321(5) 0.0337(8) Uani 1 1 d . . . . .
H10A H 0.7882 0.5159 0.7358 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.7865 0.4779 0.5863 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.7424 0.4712 0.6986 0.051 Uiso 1 1 calc GR . . . .
C9 C 0.80437(10) 0.54641(12) 0.3289(5) 0.0376(8) Uani 1 1 d . . . . .
H9A H 0.7982 0.5598 0.2056 0.056 Uiso 1 1 calc GR . . . .
H9B H 0.8198 0.5310 0.2806 0.056 Uiso 1 1 calc GR . . . .
H9C H 0.8230 0.5695 0.4312 0.056 Uiso 1 1 calc GR . . . .
C11 C 0.73179(11) 0.47697(11) 0.2787(5) 0.0368(8) Uani 1 1 d . . . . .
H11A H 0.7042 0.4557 0.3495 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.7474 0.4618 0.2298 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.7251 0.4900 0.1556 0.055 Uiso 1 1 calc GR . . . .
C7 C 0.65155(12) 0.59595(11) 0.5074(5) 0.0360(8) Uani 1 1 d . . . . .
H7A H 0.6750 0.6179 0.4159 0.054 Uiso 1 1 calc GR . . . .
H7B H 0.6326 0.6075 0.5560 0.054 Uiso 1 1 calc GR . . . .
H7C H 0.6339 0.5687 0.4260 0.054 Uiso 1 1 calc GR . . . .


_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
P2 P1 2.5660(9) . ?
P2 O2 1.6501(19) . ?
P2 N1 1.704(2) . ?
P2 N2 1.703(2) . ?
P1 O1 1.6565(19) . ?
P1 N1 1.703(2) . ?
P1 N2 1.700(2) . ?
O2 C2 1.396(3) . ?
O1 C1 1.391(3) . ?
N1 C8 1.474(4) . ?
N2 C4 1.487(3) . ?
C3 H3 0.9500 . ?
C3 C1 1.380(4) . ?
C3 C2 1.391(4) 13_666 ?
C1 C2 1.408(3) . ?
C2 C3 1.391(4) 13_666 ?
C8 C10 1.535(4) . ?
C8 C9 1.528(4) . ?
C8 C11 1.532(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C4 1.524(4) . ?
C4 C5 1.531(4) . ?
C4 C7 1.529(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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
O2 P2 P1 100.87(7) . . ?
O2 P2 N1 103.27(11) . . ?
O2 P2 N2 103.22(11) . . ?
N1 P2 P1 41.13(7) . . ?
N2 P2 P1 41.00(8) . . ?
N2 P2 N1 81.22(11) . . ?
O1 P1 P2 100.49(7) . . ?
O1 P1 N1 102.58(11) . . ?
O1 P1 N2 103.34(11) . . ?
N1 P1 P2 41.16(8) . . ?
N2 P1 P2 41.09(8) . . ?
N2 P1 N1 81.35(11) . . ?
C2 O2 P2 129.63(16) . . ?
C1 O1 P1 130.03(16) . . ?
P1 N1 P2 97.71(12) . . ?
C8 N1 P2 131.66(18) . . ?
C8 N1 P1 130.35(18) . . ?
P1 N2 P2 97.91(12) . . ?
C4 N2 P2 131.64(18) . . ?
C4 N2 P1 129.66(17) . . ?
C1 C3 H3 117.6 . . ?
C1 C3 C2 124.7(2) . 13_666 ?
C2 C3 H3 117.6 13_666 . ?
O1 C1 C2 129.3(2) . . ?
C3 C1 O1 112.9(2) . . ?
C3 C1 C2 117.8(2) . . ?
O2 C2 C1 129.6(2) . . ?
C3 C2 O2 112.9(2) 13_666 . ?
C3 C2 C1 117.5(2) 13_666 . ?
N1 C8 C10 108.4(2) . . ?
N1 C8 C9 110.0(2) . . ?
N1 C8 C11 109.5(2) . . ?
C9 C8 C10 109.9(3) . . ?
C9 C8 C11 109.8(3) . . ?
C11 C8 C10 109.2(2) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
N2 C4 C6 108.0(2) . . ?
N2 C4 C5 110.3(2) . . ?
N2 C4 C7 108.1(2) . . ?
C6 C4 C5 109.6(2) . . ?
C6 C4 C7 110.7(3) . . ?
C7 C4 C5 110.1(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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
P2 P1 O1 C1 -1.1(2) . . . . ?
P2 P1 N1 C8 174.4(3) . . . . ?
P2 P1 N2 C4 -170.6(3) . . . . ?
P2 O2 C2 C3 177.45(19) . . . 13_666 ?
P2 O2 C2 C1 -3.2(4) . . . . ?
P2 N1 C8 C10 175.7(2) . . . . ?
P2 N1 C8 C9 55.6(3) . . . . ?
P2 N1 C8 C11 -65.2(3) . . . . ?
P2 N2 C4 C6 140.6(2) . . . . ?
P2 N2 C4 C5 -99.7(3) . . . . ?
P2 N2 C4 C7 20.8(4) . . . . ?
P1 P2 O2 C2 2.6(2) . . . . ?
P1 P2 N1 C8 -174.3(3) . . . . ?
P1 P2 N2 C4 170.3(3) . . . . ?
P1 O1 C1 C3 -178.53(19) . . . . ?
P1 O1 C1 C2 1.5(4) . . . . ?
P1 N1 C8 C10 3.2(4) . . . . ?
P1 N1 C8 C9 -117.0(3) . . . . ?
P1 N1 C8 C11 122.2(3) . . . . ?
P1 N2 C4 C6 -52.0(3) . . . . ?
P1 N2 C4 C5 67.8(3) . . . . ?
P1 N2 C4 C7 -171.8(2) . . . . ?
O2 P2 N1 P1 91.41(12) . . . . ?
O2 P2 N1 C8 -82.9(3) . . . . ?
O2 P2 N2 P1 -91.44(12) . . . . ?
O2 P2 N2 C4 78.8(3) . . . . ?
O1 P1 N1 P2 -91.62(12) . . . . ?
O1 P1 N1 C8 82.8(3) . . . . ?
O1 P1 N2 P2 90.73(12) . . . . ?
O1 P1 N2 C4 -79.8(2) . . . . ?
O1 C1 C2 O2 0.7(5) . . . . ?
O1 C1 C2 C3 -179.9(2) . . . 13_666 ?
N1 P2 O2 C2 -39.5(2) . . . . ?
N1 P2 N2 P1 10.23(11) . . . . ?
N1 P2 N2 C4 -179.5(3) . . . . ?
N1 P1 O1 C1 40.9(2) . . . . ?
N1 P1 N2 P2 -10.24(11) . . . . ?
N1 P1 N2 C4 179.2(3) . . . . ?
N2 P2 O2 C2 44.5(2) . . . . ?
N2 P2 N1 P1 -10.21(11) . . . . ?
N2 P2 N1 C8 175.5(3) . . . . ?
N2 P1 O1 C1 -43.1(2) . . . . ?
N2 P1 N1 P2 10.22(11) . . . . ?
N2 P1 N1 C8 -175.4(3) . . . . ?
C3 C1 C2 O2 -179.2(3) . . . . ?
C3 C1 C2 C3 0.1(4) . . . 13_666 ?
C2 C3 C1 O1 179.9(2) 13_666 . . . ?
C2 C3 C1 C2 -0.1(4) 13_666 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound-6
_database_code_depnum_ccdc_archive 'CCDC 1883219'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 Cl4 Cu4 N4 O4 P4'
_chemical_formula_sum            'C28 H44 Cl4 Cu4 N4 O4 P4'
_chemical_formula_weight         1020.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.9560(6)
_cell_length_b                   16.3767(7)
_cell_length_c                   17.6289(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.459(4)
_cell_angle_gamma                90
_cell_volume                     4231.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8650
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.423
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS RIGAKU 1999'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49799
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.349
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       Ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6546
_reflns_number_total             7434
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+6.4254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0886
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C25(H25), C26(H26), C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.36454(3) 0.46318(2) 0.25848(2) 0.01475(11) Uani 1 1 d . . . . .
Cu2 Cu 0.49694(3) 0.80953(2) 0.26267(2) 0.01498(11) Uani 1 1 d . . . . .
Cu3 Cu 0.68278(3) 0.84586(2) 0.38842(2) 0.01527(11) Uani 1 1 d . . . . .
Cu4 Cu 0.69886(3) 0.71316(3) 0.71610(2) 0.01613(11) Uani 1 1 d . . . . .
Cl1 Cl 0.44148(5) 0.36144(5) 0.34132(4) 0.01365(17) Uani 1 1 d . . . . .
Cl2 Cl 0.55155(5) 0.92425(5) 0.34026(4) 0.01320(16) Uani 1 1 d . . . . .
Cl3 Cl 0.77301(5) 0.61001(5) 0.79578(4) 0.01309(16) Uani 1 1 d . . . . .
Cl4 Cl 0.63460(5) 0.77315(5) 0.81305(4) 0.01417(17) Uani 1 1 d . . . . .
P1 P 0.33586(5) 0.58816(5) 0.27954(4) 0.01124(17) Uani 1 1 d . . . . .
P2 P 0.38579(5) 0.73283(5) 0.27857(5) 0.01186(18) Uani 1 1 d . . . . .
P4 P 0.75715(5) 0.78775(5) 0.64036(5) 0.01329(18) Uani 1 1 d . . . . .
P3 P 0.74670(5) 0.84422(5) 0.50801(5) 0.01340(18) Uani 1 1 d . . . . .
O2 O 0.23913(14) 0.59713(13) 0.30718(12) 0.0139(5) Uani 1 1 d . . . . .
O1 O 0.30210(14) 0.78070(13) 0.30502(13) 0.0142(5) Uani 1 1 d . . . . .
O3 O 0.84825(15) 0.83170(15) 0.68743(13) 0.0201(5) Uani 1 1 d . . . . .
O4 O 0.83378(15) 0.90466(15) 0.52025(13) 0.0200(5) Uani 1 1 d . . . . .
N1 N 0.33471(17) 0.66288(16) 0.21447(15) 0.0118(6) Uani 1 1 d . . . . .
N2 N 0.40445(17) 0.65217(16) 0.33788(14) 0.0113(5) Uani 1 1 d . . . . .
N3 N 0.70137(18) 0.86242(16) 0.58595(15) 0.0137(6) Uani 1 1 d . . . . .
N4 N 0.78406(17) 0.75858(18) 0.55638(15) 0.0153(6) Uani 1 1 d . . . . .
C1 C 0.2329(2) 0.7468(2) 0.33703(18) 0.0159(7) Uani 1 1 d . . . . .
C2 C 0.2062(2) 0.6652(2) 0.33899(18) 0.0147(7) Uani 1 1 d . . . . .
C3 C 0.1361(2) 0.6459(2) 0.37716(19) 0.0199(8) Uani 1 1 d . . . . .
H3 H 0.1186 0.5904 0.3800 0.024 Uiso 1 1 calc R . . . .
C4 C 0.0918(2) 0.7042(3) 0.4104(2) 0.0270(9) Uani 1 1 d . . . . .
H4 H 0.0441 0.6892 0.4362 0.032 Uiso 1 1 calc R . . . .
C5 C 0.1160(2) 0.7849(2) 0.4069(2) 0.0257(8) Uani 1 1 d . . . . .
H5 H 0.0846 0.8260 0.4292 0.031 Uiso 1 1 calc R . . . .
C6 C 0.1862(2) 0.8054(2) 0.37069(19) 0.0195(7) Uani 1 1 d . . . . .
H6 H 0.2032 0.8611 0.3687 0.023 Uiso 1 1 calc R . . . .
C7 C 0.2749(2) 0.6741(2) 0.13681(18) 0.0152(7) Uani 1 1 d . . . . .
C8 C 0.1835(2) 0.7099(3) 0.1437(2) 0.0267(9) Uani 1 1 d . . . . .
H8A H 0.1530 0.6731 0.1742 0.040 Uiso 1 1 calc GR . . . .
H8B H 0.1456 0.7166 0.0919 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.1929 0.7632 0.1693 0.040 Uiso 1 1 calc GR . . . .
C9 C 0.3231(2) 0.7312(2) 0.0916(2) 0.0259(8) Uani 1 1 d . . . . .
H9A H 0.3330 0.7838 0.1185 0.039 Uiso 1 1 calc GR . . . .
H9B H 0.2856 0.7393 0.0399 0.039 Uiso 1 1 calc GR . . . .
H9C H 0.3820 0.7077 0.0870 0.039 Uiso 1 1 calc GR . . . .
C10 C 0.2615(3) 0.5913(2) 0.0987(2) 0.0260(8) Uani 1 1 d . . . . .
H10A H 0.3209 0.5684 0.0947 0.039 Uiso 1 1 calc GR . . . .
H10B H 0.2236 0.5969 0.0468 0.039 Uiso 1 1 calc GR . . . .
H10C H 0.2312 0.5549 0.1298 0.039 Uiso 1 1 calc GR . . . .
C11 C 0.4524(2) 0.6408(2) 0.41976(18) 0.0146(7) Uani 1 1 d . . . . .
C12 C 0.4833(2) 0.7235(2) 0.45284(18) 0.0178(7) Uani 1 1 d . . . . .
H12A H 0.5269 0.7468 0.4240 0.027 Uiso 1 1 calc GR . . . .
H12B H 0.5127 0.7175 0.5074 0.027 Uiso 1 1 calc GR . . . .
H12C H 0.4304 0.7597 0.4486 0.027 Uiso 1 1 calc GR . . . .
C13 C 0.5328(2) 0.5837(2) 0.42169(19) 0.0184(7) Uani 1 1 d . . . . .
H13A H 0.5109 0.5313 0.3983 0.028 Uiso 1 1 calc GR . . . .
H13B H 0.5639 0.5750 0.4755 0.028 Uiso 1 1 calc GR . . . .
H13C H 0.5755 0.6080 0.3925 0.028 Uiso 1 1 calc GR . . . .
C14 C 0.3864(2) 0.6031(2) 0.46490(18) 0.0178(7) Uani 1 1 d . . . . .
H14A H 0.3343 0.6399 0.4635 0.027 Uiso 1 1 calc GR . . . .
H14B H 0.4174 0.5946 0.5187 0.027 Uiso 1 1 calc GR . . . .
H14C H 0.3647 0.5506 0.4416 0.027 Uiso 1 1 calc GR . . . .
C15 C 0.6372(2) 0.9244(2) 0.60552(18) 0.0163(7) Uani 1 1 d . . . . .
C16 C 0.5452(2) 0.8851(2) 0.6006(2) 0.0190(7) Uani 1 1 d . . . . .
H16A H 0.5206 0.8693 0.5469 0.029 Uiso 1 1 calc GR . . . .
H16B H 0.5037 0.9240 0.6180 0.029 Uiso 1 1 calc GR . . . .
H16C H 0.5516 0.8366 0.6337 0.029 Uiso 1 1 calc GR . . . .
C17 C 0.6320(2) 0.9944(2) 0.54858(19) 0.0206(7) Uani 1 1 d . . . . .
H17A H 0.6931 1.0173 0.5513 0.031 Uiso 1 1 calc GR . . . .
H17B H 0.5913 1.0368 0.5615 0.031 Uiso 1 1 calc GR . . . .
H17C H 0.6084 0.9743 0.4961 0.031 Uiso 1 1 calc GR . . . .
C18 C 0.6742(2) 0.9554(2) 0.68677(19) 0.0208(8) Uani 1 1 d . . . . .
H18A H 0.6785 0.9099 0.7235 0.031 Uiso 1 1 calc GR . . . .
H18B H 0.6331 0.9972 0.7002 0.031 Uiso 1 1 calc GR . . . .
H18C H 0.7348 0.9791 0.6891 0.031 Uiso 1 1 calc GR . . . .
C19 C 0.8468(2) 0.6936(2) 0.5416(2) 0.0199(7) Uani 1 1 d . . . . .
C20 C 0.8414(3) 0.6872(3) 0.4549(2) 0.0386(11) Uani 1 1 d . . . . .
H20A H 0.7791 0.6727 0.4294 0.058 Uiso 1 1 calc GR . . . .
H20B H 0.8838 0.6451 0.4443 0.058 Uiso 1 1 calc GR . . . .
H20C H 0.8579 0.7399 0.4350 0.058 Uiso 1 1 calc GR . . . .
C21 C 0.9444(3) 0.7152(3) 0.5791(3) 0.0465(12) Uani 1 1 d . . . . .
H21A H 0.9592 0.7696 0.5620 0.070 Uiso 1 1 calc GR . . . .
H21B H 0.9861 0.6749 0.5639 0.070 Uiso 1 1 calc GR . . . .
H21C H 0.9509 0.7149 0.6355 0.070 Uiso 1 1 calc GR . . . .
C22 C 0.8188(4) 0.6144(3) 0.5729(3) 0.0496(13) Uani 1 1 d . . . . .
H22A H 0.8209 0.6198 0.6286 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.8606 0.5710 0.5640 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.7566 0.6006 0.5467 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.8975(2) 0.8947(2) 0.6628(2) 0.0190(7) Uani 1 1 d . . . . .
C24 C 0.8892(2) 0.9279(2) 0.58908(19) 0.0175(7) Uani 1 1 d . . . . .
C25 C 0.9456(2) 0.9922(2) 0.5787(2) 0.0241(8) Uani 1 1 d . . . . .
H25 H 0.9390 1.0162 0.5288 0.029 Uiso 1 1 calc R . . . .
C26 C 1.0103(3) 1.0224(2) 0.6379(2) 0.0341(10) Uani 1 1 d . . . . .
H26 H 1.0480 1.0666 0.6291 0.041 Uiso 1 1 calc R . . . .
C27 C 1.0202(3) 0.9880(3) 0.7099(2) 0.0340(10) Uani 1 1 d . . . . .
H27 H 1.0661 1.0072 0.7512 0.041 Uiso 1 1 calc R . . . .
C28 C 0.9635(2) 0.9260(2) 0.7218(2) 0.0269(8) Uani 1 1 d . . . . .
H28 H 0.9696 0.9036 0.7723 0.032 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.3591(8) . ?
Cu1 Cl2 2.4248(8) 2_645 ?
Cu1 Cl3 2.4087(8) 3_666 ?
Cu1 P1 2.1387(9) . ?
Cu2 Cl1 2.3670(8) 2_655 ?
Cu2 Cl2 2.3716(8) . ?
Cu2 Cl4 2.4768(9) 4_575 ?
Cu2 P2 2.1459(9) . ?
Cu3 Cl2 2.3578(8) . ?
Cu3 Cl3 2.4262(8) 4_575 ?
Cu3 Cl4 2.3880(9) 4_575 ?
Cu3 P3 2.1350(9) . ?
Cu4 Cl1 2.4656(8) 3_666 ?
Cu4 Cl3 2.3319(8) . ?
Cu4 Cl4 2.3373(8) . ?
Cu4 P4 2.1207(9) . ?
Cl1 Cu2 2.3669(8) 2_645 ?
Cl1 Cu4 2.4655(8) 3_666 ?
Cl2 Cu1 2.4248(8) 2_655 ?
Cl3 Cu1 2.4088(8) 3_666 ?
Cl3 Cu3 2.4261(8) 4_576 ?
Cl4 Cu2 2.4768(9) 4_576 ?
Cl4 Cu3 2.3881(9) 4_576 ?
P1 P2 2.4851(12) . ?
P1 O2 1.622(2) . ?
P1 N1 1.675(3) . ?
P1 N2 1.670(3) . ?
P2 O1 1.622(2) . ?
P2 N1 1.682(3) . ?
P2 N2 1.673(3) . ?
P4 P3 2.4857(11) . ?
P4 O3 1.617(2) . ?
P4 N3 1.671(3) . ?
P4 N4 1.679(3) . ?
P3 O4 1.616(2) . ?
P3 N3 1.675(3) . ?
P3 N4 1.678(3) . ?
O2 C2 1.382(4) . ?
O1 C1 1.389(4) . ?
O3 C23 1.386(4) . ?
O4 C24 1.380(4) . ?
N1 C7 1.490(4) . ?
N2 C11 1.490(4) . ?
N3 C15 1.485(4) . ?
N4 C19 1.475(4) . ?
C1 C2 1.396(5) . ?
C1 C6 1.387(5) . ?
C2 C3 1.391(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.360(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.514(5) . ?
C7 C9 1.501(5) . ?
C7 C10 1.509(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.509(5) . ?
C11 C13 1.518(5) . ?
C11 C14 1.518(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.505(5) . ?
C15 C17 1.515(5) . ?
C15 C18 1.517(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.518(5) . ?
C19 C21 1.520(5) . ?
C19 C22 1.502(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.392(5) . ?
C23 C28 1.382(5) . ?
C24 C25 1.383(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.367(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.370(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.366(5) . ?
C28 H28 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
Cl1 Cu1 Cl2 90.02(3) . 2_645 ?
Cl1 Cu1 Cl3 99.64(3) . 3_666 ?
Cl3 Cu1 Cl2 96.15(3) 3_666 2_645 ?
P1 Cu1 Cl1 131.18(3) . . ?
P1 Cu1 Cl2 121.77(3) . 2_645 ?
P1 Cu1 Cl3 111.11(3) . 3_666 ?
Cl1 Cu2 Cl2 91.13(3) 2_655 . ?
Cl1 Cu2 Cl4 92.89(3) 2_655 4_575 ?
Cl2 Cu2 Cl4 93.42(3) . 4_575 ?
P2 Cu2 Cl1 137.92(3) . 2_655 ?
P2 Cu2 Cl2 125.12(3) . . ?
P2 Cu2 Cl4 104.09(3) . 4_575 ?
Cl2 Cu3 Cl3 97.46(3) . 4_575 ?
Cl2 Cu3 Cl4 96.11(3) . 4_575 ?
Cl4 Cu3 Cl3 90.88(3) 4_575 4_575 ?
P3 Cu3 Cl2 122.67(3) . . ?
P3 Cu3 Cl3 117.94(3) . 4_575 ?
P3 Cu3 Cl4 124.45(3) . 4_575 ?
Cl3 Cu4 Cl1 98.77(3) . 3_666 ?
Cl3 Cu4 Cl4 94.55(3) . . ?
Cl4 Cu4 Cl1 93.92(3) . 3_666 ?
P4 Cu4 Cl1 116.73(3) . 3_666 ?
P4 Cu4 Cl3 126.21(3) . . ?
P4 Cu4 Cl4 119.90(4) . . ?
Cu1 Cl1 Cu2 89.50(3) . 2_645 ?
Cu1 Cl1 Cu4 79.92(3) . 3_666 ?
Cu2 Cl1 Cu4 86.25(3) 2_645 3_666 ?
Cu2 Cl2 Cu1 87.84(3) . 2_655 ?
Cu3 Cl2 Cu1 83.64(3) . 2_655 ?
Cu3 Cl2 Cu2 86.73(3) . . ?
Cu1 Cl3 Cu3 82.54(3) 3_666 4_576 ?
Cu4 Cl3 Cu1 81.65(3) . 3_666 ?
Cu4 Cl3 Cu3 85.88(3) . 4_576 ?
Cu3 Cl4 Cu2 83.73(3) 4_576 4_576 ?
Cu4 Cl4 Cu2 86.63(3) . 4_576 ?
Cu4 Cl4 Cu3 86.64(3) . 4_576 ?
Cu1 P1 P2 147.16(4) . . ?
O2 P1 Cu1 111.12(9) . . ?
O2 P1 P2 101.70(9) . . ?
O2 P1 N1 104.54(13) . . ?
O2 P1 N2 103.50(12) . . ?
N1 P1 Cu1 123.74(10) . . ?
N1 P1 P2 42.36(9) . . ?
N2 P1 Cu1 125.99(10) . . ?
N2 P1 P2 42.04(9) . . ?
N2 P1 N1 83.38(13) . . ?
Cu2 P2 P1 143.18(4) . . ?
O1 P2 Cu2 114.62(9) . . ?
O1 P2 P1 102.05(9) . . ?
O1 P2 N1 104.41(12) . . ?
O1 P2 N2 104.14(12) . . ?
N1 P2 Cu2 124.82(10) . . ?
N1 P2 P1 42.13(9) . . ?
N2 P2 Cu2 120.43(10) . . ?
N2 P2 P1 41.94(9) . . ?
N2 P2 N1 83.07(13) . . ?
Cu4 P4 P3 148.02(4) . . ?
O3 P4 Cu4 110.07(9) . . ?
O3 P4 P3 101.86(9) . . ?
O3 P4 N3 104.04(13) . . ?
O3 P4 N4 104.72(13) . . ?
N3 P4 Cu4 124.19(10) . . ?
N3 P4 P3 42.09(9) . . ?
N3 P4 N4 83.22(13) . . ?
N4 P4 Cu4 126.29(11) . . ?
N4 P4 P3 42.23(10) . . ?
Cu3 P3 P4 149.75(5) . . ?
O4 P3 Cu3 108.37(9) . . ?
O4 P3 P4 101.76(9) . . ?
O4 P3 N3 103.19(13) . . ?
O4 P3 N4 105.42(13) . . ?
N3 P3 Cu3 129.26(10) . . ?
N3 P3 P4 41.98(9) . . ?
N3 P3 N4 83.11(13) . . ?
N4 P3 Cu3 123.42(10) . . ?
N4 P3 P4 42.24(9) . . ?
C2 O2 P1 127.3(2) . . ?
C1 O1 P2 127.1(2) . . ?
C23 O3 P4 128.1(2) . . ?
C24 O4 P3 127.9(2) . . ?
P1 N1 P2 95.51(13) . . ?
C7 N1 P1 130.0(2) . . ?
C7 N1 P2 130.0(2) . . ?
P1 N2 P2 96.02(13) . . ?
C11 N2 P1 129.6(2) . . ?
C11 N2 P2 133.8(2) . . ?
P4 N3 P3 95.93(14) . . ?
C15 N3 P4 129.7(2) . . ?
C15 N3 P3 134.3(2) . . ?
P3 N4 P4 95.53(15) . . ?
C19 N4 P4 129.3(2) . . ?
C19 N4 P3 132.2(2) . . ?
O1 C1 C2 129.2(3) . . ?
C6 C1 O1 112.1(3) . . ?
C6 C1 C2 118.7(3) . . ?
O2 C2 C1 129.5(3) . . ?
O2 C2 C3 112.1(3) . . ?
C3 C2 C1 118.4(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(4) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.7(3) . . ?
C5 C6 H6 119.2 . . ?
N1 C7 C8 111.1(3) . . ?
N1 C7 C9 107.5(3) . . ?
N1 C7 C10 107.5(3) . . ?
C9 C7 C8 109.7(3) . . ?
C9 C7 C10 111.0(3) . . ?
C10 C7 C8 109.9(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 108.3(3) . . ?
N2 C11 C13 109.0(3) . . ?
N2 C11 C14 108.6(2) . . ?
C12 C11 C13 111.3(3) . . ?
C12 C11 C14 110.1(3) . . ?
C13 C11 C14 109.4(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 108.6(3) . . ?
N3 C15 C17 108.3(3) . . ?
N3 C15 C18 108.5(3) . . ?
C16 C15 C17 111.1(3) . . ?
C16 C15 C18 110.8(3) . . ?
C17 C15 C18 109.5(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C20 108.6(3) . . ?
N4 C19 C21 110.2(3) . . ?
N4 C19 C22 109.0(3) . . ?
C20 C19 C21 107.9(3) . . ?
C22 C19 C20 110.4(4) . . ?
C22 C19 C21 110.8(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 C24 129.0(3) . . ?
C28 C23 O3 112.6(3) . . ?
C28 C23 C24 118.4(3) . . ?
O4 C24 C23 129.7(3) . . ?
O4 C24 C25 111.7(3) . . ?
C25 C24 C23 118.5(3) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.2(3) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.3 . . ?
C23 C28 H28 118.9 . . ?
C27 C28 C23 122.2(4) . . ?
C27 C28 H28 118.9 . . ?

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
Cu1 P1 O2 C2 167.3(2) . . . . ?
Cu1 P1 N1 P2 -140.10(8) . . . . ?
Cu1 P1 N1 C7 62.6(3) . . . . ?
Cu1 P1 N2 P2 138.18(8) . . . . ?
Cu1 P1 N2 C11 -50.1(3) . . . . ?
Cu2 P2 O1 C1 -163.4(2) . . . . ?
Cu2 P2 N1 P1 133.21(9) . . . . ?
Cu2 P2 N1 C7 -69.5(3) . . . . ?
Cu2 P2 N2 P1 -137.35(8) . . . . ?
Cu2 P2 N2 C11 51.5(3) . . . . ?
Cu3 P3 O4 C24 173.3(3) . . . . ?
Cu3 P3 N3 P4 139.43(9) . . . . ?
Cu3 P3 N3 C15 -43.2(4) . . . . ?
Cu3 P3 N4 P4 -144.38(8) . . . . ?
Cu3 P3 N4 C19 54.4(3) . . . . ?
Cu4 P4 O3 C23 -168.4(2) . . . . ?
Cu4 P4 N3 P3 -141.05(9) . . . . ?
Cu4 P4 N3 C15 41.4(3) . . . . ?
Cu4 P4 N4 P3 139.18(9) . . . . ?
Cu4 P4 N4 C19 -58.8(3) . . . . ?
P1 P2 O1 C1 13.3(3) . . . . ?
P1 P2 N1 C7 157.3(3) . . . . ?
P1 P2 N2 C11 -171.1(4) . . . . ?
P1 O2 C2 C1 18.8(5) . . . . ?
P1 O2 C2 C3 -161.8(2) . . . . ?
P1 N1 C7 C8 80.6(4) . . . . ?
P1 N1 C7 C9 -159.3(3) . . . . ?
P1 N1 C7 C10 -39.7(4) . . . . ?
P1 N2 C11 C12 -164.1(2) . . . . ?
P1 N2 C11 C13 74.6(3) . . . . ?
P1 N2 C11 C14 -44.6(4) . . . . ?
P2 P1 O2 C2 -13.5(3) . . . . ?
P2 P1 N1 C7 -157.3(3) . . . . ?
P2 P1 N2 C11 171.7(3) . . . . ?
P2 O1 C1 C2 -15.4(5) . . . . ?
P2 O1 C1 C6 164.8(2) . . . . ?
P2 N1 C7 C8 -69.4(4) . . . . ?
P2 N1 C7 C9 50.7(4) . . . . ?
P2 N1 C7 C10 170.4(2) . . . . ?
P2 N2 C11 C12 4.4(4) . . . . ?
P2 N2 C11 C13 -116.9(3) . . . . ?
P2 N2 C11 C14 124.0(3) . . . . ?
P4 P3 O4 C24 -9.4(3) . . . . ?
P4 P3 N3 C15 177.4(4) . . . . ?
P4 P3 N4 C19 -161.2(4) . . . . ?
P4 O3 C23 C24 -10.1(5) . . . . ?
P4 O3 C23 C28 170.7(3) . . . . ?
P4 N3 C15 C16 -79.1(3) . . . . ?
P4 N3 C15 C17 160.2(2) . . . . ?
P4 N3 C15 C18 41.4(4) . . . . ?
P4 N4 C19 C20 175.5(3) . . . . ?
P4 N4 C19 C21 -66.5(4) . . . . ?
P4 N4 C19 C22 55.3(4) . . . . ?
P3 P4 O3 C23 9.9(3) . . . . ?
P3 P4 N3 C15 -177.6(4) . . . . ?
P3 P4 N4 C19 162.1(4) . . . . ?
P3 O4 C24 C23 14.4(5) . . . . ?
P3 O4 C24 C25 -168.2(2) . . . . ?
P3 N3 C15 C16 104.3(3) . . . . ?
P3 N3 C15 C17 -16.4(4) . . . . ?
P3 N3 C15 C18 -135.2(3) . . . . ?
P3 N4 C19 C20 -28.9(5) . . . . ?
P3 N4 C19 C21 89.1(4) . . . . ?
P3 N4 C19 C22 -149.2(3) . . . . ?
O2 P1 N1 P2 91.52(13) . . . . ?
O2 P1 N1 C7 -65.8(3) . . . . ?
O2 P1 N2 P2 -92.60(13) . . . . ?
O2 P1 N2 C11 79.1(3) . . . . ?
O2 C2 C3 C4 -177.8(3) . . . . ?
O1 P2 N1 P1 -92.14(13) . . . . ?
O1 P2 N1 C7 65.2(3) . . . . ?
O1 P2 N2 P1 92.39(13) . . . . ?
O1 P2 N2 C11 -78.8(3) . . . . ?
O1 C1 C2 O2 -2.8(6) . . . . ?
O1 C1 C2 C3 177.8(3) . . . . ?
O1 C1 C6 C5 -178.9(3) . . . . ?
O3 P4 N3 P3 92.25(14) . . . . ?
O3 P4 N3 C15 -85.3(3) . . . . ?
O3 P4 N4 P3 -91.54(14) . . . . ?
O3 P4 N4 C19 70.5(3) . . . . ?
O3 C23 C24 O4 -3.8(6) . . . . ?
O3 C23 C24 C25 178.9(3) . . . . ?
O3 C23 C28 C27 179.4(4) . . . . ?
O4 P3 N3 P4 -93.00(14) . . . . ?
O4 P3 N3 C15 84.4(3) . . . . ?
O4 P3 N4 P4 90.62(14) . . . . ?
O4 P3 N4 C19 -70.6(3) . . . . ?
O4 C24 C25 C26 -175.9(3) . . . . ?
N1 P1 O2 C2 -57.0(3) . . . . ?
N1 P1 N2 P2 10.82(13) . . . . ?
N1 P1 N2 C11 -177.5(3) . . . . ?
N1 P2 O1 C1 56.6(3) . . . . ?
N1 P2 N2 P1 -10.78(13) . . . . ?
N1 P2 N2 C11 178.1(3) . . . . ?
N2 P1 O2 C2 29.6(3) . . . . ?
N2 P1 N1 P2 -10.76(13) . . . . ?
N2 P1 N1 C7 -168.1(3) . . . . ?
N2 P2 O1 C1 -29.7(3) . . . . ?
N2 P2 N1 P1 10.74(13) . . . . ?
N2 P2 N1 C7 168.0(3) . . . . ?
N3 P4 O3 C23 -33.3(3) . . . . ?
N3 P4 N4 P3 11.25(13) . . . . ?
N3 P4 N4 C19 173.3(3) . . . . ?
N3 P3 O4 C24 33.6(3) . . . . ?
N3 P3 N4 P4 -11.22(13) . . . . ?
N3 P3 N4 C19 -172.4(3) . . . . ?
N4 P4 O3 C23 53.2(3) . . . . ?
N4 P4 N3 P3 -11.28(13) . . . . ?
N4 P4 N3 C15 171.2(3) . . . . ?
N4 P3 O4 C24 -52.8(3) . . . . ?
N4 P3 N3 P4 11.28(13) . . . . ?
N4 P3 N3 C15 -171.3(3) . . . . ?
C1 C2 C3 C4 1.7(5) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C6 C1 C2 O2 177.1(3) . . . . ?
C6 C1 C2 C3 -2.3(5) . . . . ?
C23 C24 C25 C26 1.8(6) . . . . ?
C24 C23 C28 C27 0.1(6) . . . . ?
C24 C25 C26 C27 0.1(6) . . . . ?
C25 C26 C27 C28 -1.9(6) . . . . ?
C26 C27 C28 C23 1.8(6) . . . . ?
C28 C23 C24 O4 175.4(3) . . . . ?
C28 C23 C24 C25 -1.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound-5
_database_code_depnum_ccdc_archive 'CCDC 1883218'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H50 Cu2 I2 N6 O4 P4'
_chemical_formula_sum            'C32 H50 Cu2 I2 N6 O4 P4'
_chemical_formula_weight         1087.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2630(3)
_cell_length_b                   12.1825(3)
_cell_length_c                   18.6917(7)
_cell_angle_alpha                88.319(2)
_cell_angle_beta                 82.651(3)
_cell_angle_gamma                84.948(2)
_cell_volume                     2083.49(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6773
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.698
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS RIGAKU 1999'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32062
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.678
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6485
_reflns_number_total             7309
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²+3.3227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0715
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C20(H20), C6(H6), C21(H21), C22(H22), C3(H3), C5(H5), C4(H4)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C26(H26A,H26B,H26C), C12(H12A,H12B,
 H12C), C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C28(H28A,
 H28B,H28C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.60028(3) -0.17257(2) 0.61264(2) 0.01894(8) Uani 1 1 d . . . . .
I2 I 1.01100(3) 0.27786(2) 0.61054(2) 0.01847(7) Uani 1 1 d . . . . .
Cu1 Cu 0.77429(5) -0.10168(3) 0.69577(2) 0.01204(10) Uani 1 1 d . . . . .
Cu2 Cu 0.81345(5) 0.39298(3) 0.69617(2) 0.01237(10) Uani 1 1 d . . . . .
P3 P 0.86742(10) 0.53885(7) 0.75341(5) 0.01129(19) Uani 1 1 d . . . . .
P1 P 0.69156(10) 0.05186(7) 0.75473(5) 0.01124(19) Uani 1 1 d . . . . .
P4 P 0.84433(10) 0.74522(7) 0.75561(5) 0.01129(19) Uani 1 1 d . . . . .
P2 P 0.70850(10) 0.25528(7) 0.75714(5) 0.01170(19) Uani 1 1 d . . . . .
O3 O 0.9415(3) 0.50750(19) 0.82691(13) 0.0150(5) Uani 1 1 d . . . . .
O4 O 0.9120(3) 0.76768(19) 0.83057(13) 0.0144(5) Uani 1 1 d . . . . .
O1 O 0.5814(3) 0.0302(2) 0.82854(13) 0.0159(6) Uani 1 1 d . . . . .
O2 O 0.6026(3) 0.2883(2) 0.83208(13) 0.0162(6) Uani 1 1 d . . . . .
N5 N 0.9456(3) -0.0528(2) 0.62664(17) 0.0169(7) Uani 1 1 d . . . . .
N2 N 0.6128(3) 0.1670(2) 0.71926(16) 0.0109(6) Uani 1 1 d . . . . .
N6 N 0.7060(3) 0.4739(3) 0.61852(18) 0.0185(7) Uani 1 1 d . . . . .
N1 N 0.8068(3) 0.1393(2) 0.77958(16) 0.0120(6) Uani 1 1 d . . . . .
N4 N 0.7371(3) 0.6414(2) 0.77822(16) 0.0115(6) Uani 1 1 d . . . . .
N3 N 0.9616(3) 0.6433(2) 0.71747(16) 0.0118(6) Uani 1 1 d . . . . .
C18 C 0.6593(5) 0.5789(3) 0.5002(2) 0.0244(9) Uani 1 1 d . . . . .
H18A H 0.6370 0.5266 0.4652 0.037 Uiso 1 1 calc GR . . . .
H18B H 0.7471 0.6147 0.4807 0.037 Uiso 1 1 calc GR . . . .
H18C H 0.5769 0.6349 0.5098 0.037 Uiso 1 1 calc GR . . . .
C9 C 0.5557(4) 0.1710(3) 0.5945(2) 0.0199(9) Uani 1 1 d . . . . .
H9A H 0.6307 0.2225 0.5816 0.030 Uiso 1 1 calc GR . . . .
H9B H 0.4778 0.1857 0.5638 0.030 Uiso 1 1 calc GR . . . .
H9C H 0.5995 0.0952 0.5874 0.030 Uiso 1 1 calc GR . . . .
C17 C 0.6845(4) 0.5207(3) 0.5669(2) 0.0174(8) Uani 1 1 d . . . . .
C7 C 0.4924(4) 0.1856(3) 0.6730(2) 0.0138(8) Uani 1 1 d . . . . .
C24 C 0.9957(4) 0.6928(3) 0.86958(19) 0.0141(8) Uani 1 1 d . . . . .
C19 C 1.0088(4) 0.5769(3) 0.86763(19) 0.0134(8) Uani 1 1 d . . . . .
C25 C 1.1052(4) 0.6460(3) 0.6715(2) 0.0140(8) Uani 1 1 d . . . . .
C26 C 1.1812(4) 0.7421(3) 0.6956(2) 0.0172(8) Uani 1 1 d . . . . .
H26A H 1.1189 0.8107 0.6915 0.026 Uiso 1 1 calc GR . . . .
H26B H 1.2744 0.7475 0.6648 0.026 Uiso 1 1 calc GR . . . .
H26C H 1.1993 0.7299 0.7458 0.026 Uiso 1 1 calc GR . . . .
C12 C 1.0410(4) 0.0368(3) 0.7893(2) 0.0205(9) Uani 1 1 d . . . . .
H12A H 0.9972 -0.0325 0.7843 0.031 Uiso 1 1 calc GR . . . .
H12B H 1.1216 0.0238 0.8186 0.031 Uiso 1 1 calc GR . . . .
H12C H 1.0782 0.0649 0.7415 0.031 Uiso 1 1 calc GR . . . .
C23 C 1.0731(4) 0.7440(3) 0.9159(2) 0.0177(8) Uani 1 1 d . . . . .
H23 H 1.0647 0.8222 0.9172 0.021 Uiso 1 1 calc R . . . .
C27 C 1.0788(4) 0.6587(3) 0.5929(2) 0.0189(8) Uani 1 1 d . . . . .
H27A H 1.0379 0.5927 0.5782 0.028 Uiso 1 1 calc GR . . . .
H27B H 1.1715 0.6684 0.5627 0.028 Uiso 1 1 calc GR . . . .
H27C H 1.0101 0.7233 0.5873 0.028 Uiso 1 1 calc GR . . . .
C15 C 1.0482(4) -0.0361(3) 0.5897(2) 0.0179(8) Uani 1 1 d . . . . .
C32 C 0.4906(4) 0.5835(3) 0.7802(2) 0.0191(8) Uani 1 1 d . . . . .
H32A H 0.4831 0.6237 0.7345 0.029 Uiso 1 1 calc GR . . . .
H32B H 0.3936 0.5840 0.8082 0.029 Uiso 1 1 calc GR . . . .
H32C H 0.5295 0.5073 0.7705 0.029 Uiso 1 1 calc GR . . . .
C31 C 0.6110(4) 0.5748(3) 0.8932(2) 0.0181(8) Uani 1 1 d . . . . .
H31A H 0.6476 0.4984 0.8822 0.027 Uiso 1 1 calc GR . . . .
H31B H 0.5164 0.5757 0.9235 0.027 Uiso 1 1 calc GR . . . .
H31C H 0.6807 0.6090 0.9189 0.027 Uiso 1 1 calc GR . . . .
C28 C 1.1955(4) 0.5376(3) 0.6838(2) 0.0167(8) Uani 1 1 d . . . . .
H28A H 1.2048 0.5278 0.7352 0.025 Uiso 1 1 calc GR . . . .
H28B H 1.2928 0.5392 0.6563 0.025 Uiso 1 1 calc GR . . . .
H28C H 1.1468 0.4763 0.6676 0.025 Uiso 1 1 calc GR . . . .
C8 C 0.4205(4) 0.3015(3) 0.6863(2) 0.0191(8) Uani 1 1 d . . . . .
H8A H 0.3882 0.3104 0.7380 0.029 Uiso 1 1 calc GR . . . .
H8B H 0.3359 0.3135 0.6595 0.029 Uiso 1 1 calc GR . . . .
H8C H 0.4908 0.3553 0.6699 0.029 Uiso 1 1 calc GR . . . .
C11 C 0.9264(4) 0.1206(3) 0.82582(19) 0.0143(8) Uani 1 1 d . . . . .
C10 C 0.3811(4) 0.1029(3) 0.6962(2) 0.0191(8) Uani 1 1 d . . . . .
H10A H 0.4273 0.0279 0.6884 0.029 Uiso 1 1 calc GR . . . .
H10B H 0.2993 0.1154 0.6677 0.029 Uiso 1 1 calc GR . . . .
H10C H 0.3451 0.1119 0.7475 0.029 Uiso 1 1 calc GR . . . .
C14 C 0.8660(4) 0.0764(3) 0.8999(2) 0.0237(9) Uani 1 1 d . . . . .
H14A H 0.7860 0.1278 0.9215 0.036 Uiso 1 1 calc GR . . . .
H14B H 0.9438 0.0688 0.9311 0.036 Uiso 1 1 calc GR . . . .
H14C H 0.8296 0.0043 0.8947 0.036 Uiso 1 1 calc GR . . . .
C20 C 1.0996(4) 0.5196(3) 0.9125(2) 0.0164(8) Uani 1 1 d . . . . .
H20 H 1.1093 0.4414 0.9116 0.020 Uiso 1 1 calc R . . . .
C29 C 0.5926(4) 0.6389(3) 0.82300(19) 0.0128(8) Uani 1 1 d . . . . .
C2 C 0.5029(4) 0.2238(3) 0.8711(2) 0.0150(8) Uani 1 1 d . . . . .
C1 C 0.4936(4) 0.1095(3) 0.87041(19) 0.0147(8) Uani 1 1 d . . . . .
C6 C 0.3847(4) 0.0629(3) 0.9170(2) 0.0183(8) Uani 1 1 d . . . . .
H6 H 0.3795 -0.0147 0.9172 0.022 Uiso 1 1 calc R . . . .
C16 C 1.1836(4) -0.0192(4) 0.5428(2) 0.0304(10) Uani 1 1 d . . . . .
H16A H 1.1859 -0.0593 0.4980 0.046 Uiso 1 1 calc GR . . . .
H16B H 1.2674 -0.0467 0.5674 0.046 Uiso 1 1 calc GR . . . .
H16C H 1.1884 0.0596 0.5318 0.046 Uiso 1 1 calc GR . . . .
C13 C 0.9910(4) 0.2297(3) 0.8327(2) 0.0238(9) Uani 1 1 d . . . . .
H13A H 1.0253 0.2584 0.7846 0.036 Uiso 1 1 calc GR . . . .
H13B H 1.0733 0.2184 0.8610 0.036 Uiso 1 1 calc GR . . . .
H13C H 0.9162 0.2826 0.8570 0.036 Uiso 1 1 calc GR . . . .
C21 C 1.1753(4) 0.5714(3) 0.9579(2) 0.0207(9) Uani 1 1 d . . . . .
H21 H 1.2366 0.5297 0.9876 0.025 Uiso 1 1 calc R . . . .
C22 C 1.1614(4) 0.6857(3) 0.9599(2) 0.0209(9) Uani 1 1 d . . . . .
H22 H 1.2124 0.7232 0.9914 0.025 Uiso 1 1 calc R . . . .
C3 C 0.3999(4) 0.2858(3) 0.9180(2) 0.0186(8) Uani 1 1 d . . . . .
H3 H 0.4049 0.3632 0.9190 0.022 Uiso 1 1 calc R . . . .
C5 C 0.2846(4) 0.1262(3) 0.9626(2) 0.0201(9) Uani 1 1 d . . . . .
H5 H 0.2112 0.0925 0.9937 0.024 Uiso 1 1 calc R . . . .
C4 C 0.2912(4) 0.2391(3) 0.9629(2) 0.0215(9) Uani 1 1 d . . . . .
H4 H 0.2219 0.2839 0.9936 0.026 Uiso 1 1 calc R . . . .
C30 C 0.5326(4) 0.7575(3) 0.8388(2) 0.0204(9) Uani 1 1 d . . . . .
H30A H 0.5983 0.7924 0.8666 0.031 Uiso 1 1 calc GR . . . .
H30B H 0.4355 0.7579 0.8668 0.031 Uiso 1 1 calc GR . . . .
H30C H 0.5253 0.7984 0.7933 0.031 Uiso 1 1 calc GR . . . .


_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
I1 Cu1 2.5929(5) . ?
I2 Cu2 2.6091(5) . ?
Cu1 P1 2.2256(10) . ?
Cu1 P4 2.2361(10) 1_545 ?
Cu1 N5 2.034(3) . ?
Cu2 P3 2.2266(10) . ?
Cu2 P2 2.2247(10) . ?
Cu2 N6 2.045(3) . ?
P3 P4 2.5054(12) . ?
P3 O3 1.634(3) . ?
P3 N4 1.690(3) . ?
P3 N3 1.681(3) . ?
P1 P2 2.4989(13) . ?
P1 O1 1.637(3) . ?
P1 N2 1.682(3) . ?
P1 N1 1.687(3) . ?
P4 Cu1 2.2362(10) 1_565 ?
P4 O4 1.646(2) . ?
P4 N4 1.687(3) . ?
P4 N3 1.687(3) . ?
P2 O2 1.643(3) . ?
P2 N2 1.678(3) . ?
P2 N1 1.685(3) . ?
O3 C19 1.391(4) . ?
O4 C24 1.395(4) . ?
O1 C1 1.397(4) . ?
O2 C2 1.387(4) . ?
N5 C15 1.131(5) . ?
N2 C7 1.493(4) . ?
N6 C17 1.138(5) . ?
N1 C11 1.488(4) . ?
N4 C29 1.488(4) . ?
N3 C25 1.491(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C17 1.450(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C7 1.519(5) . ?
C7 C8 1.521(5) . ?
C7 C10 1.519(5) . ?
C24 C19 1.407(5) . ?
C24 C23 1.386(5) . ?
C19 C20 1.393(5) . ?
C25 C26 1.526(5) . ?
C25 C27 1.521(5) . ?
C25 C28 1.527(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.516(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.374(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C15 C16 1.462(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C29 1.524(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C29 1.528(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C14 1.527(5) . ?
C11 C13 1.521(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.367(5) . ?
C29 C30 1.525(5) . ?
C2 C1 1.403(5) . ?
C2 C3 1.395(5) . ?
C1 C6 1.395(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.376(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.389(6) . ?
C22 H22 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.377(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(5) . ?
C4 H4 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
P1 Cu1 I1 115.54(3) . . ?
P1 Cu1 P4 120.66(4) . 1_545 ?
P4 Cu1 I1 102.56(3) 1_545 . ?
N5 Cu1 I1 104.40(9) . . ?
N5 Cu1 P1 102.85(9) . . ?
N5 Cu1 P4 109.82(9) . 1_545 ?
P3 Cu2 I2 121.61(3) . . ?
P2 Cu2 I2 98.95(3) . . ?
P2 Cu2 P3 120.68(4) . . ?
N6 Cu2 I2 97.77(9) . . ?
N6 Cu2 P3 98.65(9) . . ?
N6 Cu2 P2 118.03(9) . . ?
Cu2 P3 P4 144.41(5) . . ?
O3 P3 Cu2 113.78(9) . . ?
O3 P3 P4 101.62(9) . . ?
O3 P3 N4 104.23(14) . . ?
O3 P3 N3 102.83(14) . . ?
N4 P3 Cu2 120.44(10) . . ?
N4 P3 P4 42.07(10) . . ?
N3 P3 Cu2 126.98(11) . . ?
N3 P3 P4 42.03(10) . . ?
N3 P3 N4 83.25(14) . . ?
Cu1 P1 P2 144.43(5) . . ?
O1 P1 Cu1 113.40(10) . . ?
O1 P1 P2 102.08(10) . . ?
O1 P1 N2 103.22(14) . . ?
O1 P1 N1 104.31(14) . . ?
N2 P1 Cu1 126.16(11) . . ?
N2 P1 P2 41.90(10) . . ?
N2 P1 N1 83.22(14) . . ?
N1 P1 Cu1 121.38(11) . . ?
N1 P1 P2 42.14(10) . . ?
Cu1 P4 P3 144.31(5) 1_565 . ?
O4 P4 Cu1 114.30(10) . 1_565 ?
O4 P4 P3 101.38(10) . . ?
O4 P4 N4 103.81(14) . . ?
O4 P4 N3 102.88(14) . . ?
N4 P4 Cu1 123.94(11) . 1_565 ?
N4 P4 P3 42.17(10) . . ?
N3 P4 Cu1 123.26(11) . 1_565 ?
N3 P4 P3 41.85(10) . . ?
N3 P4 N4 83.16(14) . . ?
Cu2 P2 P1 142.25(5) . . ?
O2 P2 Cu2 116.20(9) . . ?
O2 P2 P1 101.54(9) . . ?
O2 P2 N2 102.89(14) . . ?
O2 P2 N1 103.85(14) . . ?
N2 P2 Cu2 123.11(11) . . ?
N2 P2 P1 42.01(10) . . ?
N2 P2 N1 83.41(14) . . ?
N1 P2 Cu2 121.56(11) . . ?
N1 P2 P1 42.22(10) . . ?
C19 O3 P3 127.5(2) . . ?
C24 O4 P4 127.3(2) . . ?
C1 O1 P1 127.0(2) . . ?
C2 O2 P2 126.9(2) . . ?
C15 N5 Cu1 172.7(3) . . ?
P2 N2 P1 96.09(15) . . ?
C7 N2 P1 132.2(2) . . ?
C7 N2 P2 131.7(2) . . ?
C17 N6 Cu2 161.2(3) . . ?
P2 N1 P1 95.64(15) . . ?
C11 N1 P1 130.5(2) . . ?
C11 N1 P2 131.4(2) . . ?
P4 N4 P3 95.76(15) . . ?
C29 N4 P3 130.8(2) . . ?
C29 N4 P4 131.5(2) . . ?
P3 N3 P4 96.12(15) . . ?
C25 N3 P3 132.3(2) . . ?
C25 N3 P4 131.4(2) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
N6 C17 C18 178.9(4) . . ?
N2 C7 C9 109.1(3) . . ?
N2 C7 C8 108.0(3) . . ?
N2 C7 C10 108.1(3) . . ?
C9 C7 C8 111.3(3) . . ?
C10 C7 C9 111.1(3) . . ?
C10 C7 C8 109.1(3) . . ?
O4 C24 C19 128.7(3) . . ?
C23 C24 O4 112.6(3) . . ?
C23 C24 C19 118.7(3) . . ?
O3 C19 C24 129.3(3) . . ?
O3 C19 C20 112.8(3) . . ?
C20 C19 C24 118.0(3) . . ?
N3 C25 C26 107.9(3) . . ?
N3 C25 C27 108.8(3) . . ?
N3 C25 C28 107.9(3) . . ?
C26 C25 C28 109.8(3) . . ?
C27 C25 C26 111.8(3) . . ?
C27 C25 C28 110.5(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C24 C23 H23 118.8 . . ?
C22 C23 C24 122.3(4) . . ?
C22 C23 H23 118.8 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C15 C16 177.5(4) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C11 C12 108.0(3) . . ?
N1 C11 C14 109.8(3) . . ?
N1 C11 C13 108.2(3) . . ?
C12 C11 C14 109.8(3) . . ?
C12 C11 C13 110.4(3) . . ?
C13 C11 C14 110.6(3) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C20 H20 118.7 . . ?
C21 C20 C19 122.7(4) . . ?
C21 C20 H20 118.7 . . ?
N4 C29 C32 108.5(3) . . ?
N4 C29 C31 109.5(3) . . ?
N4 C29 C30 108.1(3) . . ?
C32 C29 C31 110.4(3) . . ?
C32 C29 C30 109.9(3) . . ?
C30 C29 C31 110.4(3) . . ?
O2 C2 C1 129.8(3) . . ?
O2 C2 C3 112.3(3) . . ?
C3 C2 C1 117.8(3) . . ?
O1 C1 C2 129.0(3) . . ?
C6 C1 O1 111.9(3) . . ?
C6 C1 C2 119.1(3) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 C1 121.7(4) . . ?
C5 C6 H6 119.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.1(4) . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(4) . . ?
C4 C3 H3 118.7 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.7(4) . . ?
C4 C5 H5 120.2 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
Cu1 P1 O1 C1 -168.6(2) . . . . ?
Cu1 P1 N2 P2 -133.95(10) . . . . ?
Cu1 P1 N2 C7 49.1(4) . . . . ?
Cu1 P1 N1 P2 138.24(9) . . . . ?
Cu1 P1 N1 C11 -58.2(3) . . . . ?
Cu1 P4 O4 C24 -163.2(2) 1_565 . . . ?
Cu1 P4 N4 P3 135.66(10) 1_565 . . . ?
Cu1 P4 N4 C29 -59.2(3) 1_565 . . . ?
Cu1 P4 N3 P3 -136.35(10) 1_565 . . . ?
Cu1 P4 N3 C25 47.3(3) 1_565 . . . ?
Cu2 P3 O3 C19 168.5(2) . . . . ?
Cu2 P3 N4 P4 -139.17(9) . . . . ?
Cu2 P3 N4 C29 55.6(3) . . . . ?
Cu2 P3 N3 P4 133.23(10) . . . . ?
Cu2 P3 N3 C25 -50.5(4) . . . . ?
Cu2 P2 O2 C2 165.6(3) . . . . ?
Cu2 P2 N2 P1 133.35(10) . . . . ?
Cu2 P2 N2 C7 -49.6(3) . . . . ?
Cu2 P2 N1 P1 -134.75(10) . . . . ?
Cu2 P2 N1 C11 61.9(3) . . . . ?
P3 P4 O4 C24 15.8(3) . . . . ?
P3 P4 N4 C29 165.1(4) . . . . ?
P3 P4 N3 C25 -176.4(4) . . . . ?
P3 O3 C19 C24 19.9(5) . . . . ?
P3 O3 C19 C20 -160.9(3) . . . . ?
P3 N4 C29 C32 -70.7(4) . . . . ?
P3 N4 C29 C31 49.8(4) . . . . ?
P3 N4 C29 C30 170.1(3) . . . . ?
P3 N3 C25 C26 -142.1(3) . . . . ?
P3 N3 C25 C27 96.4(4) . . . . ?
P3 N3 C25 C28 -23.5(4) . . . . ?
P1 P2 O2 C2 -14.9(3) . . . . ?
P1 P2 N2 C7 177.0(4) . . . . ?
P1 P2 N1 C11 -163.4(4) . . . . ?
P1 O1 C1 C2 -17.3(5) . . . . ?
P1 O1 C1 C6 163.2(3) . . . . ?
P1 N2 C7 C9 -85.1(4) . . . . ?
P1 N2 C7 C8 153.7(3) . . . . ?
P1 N2 C7 C10 35.8(4) . . . . ?
P1 N1 C11 C12 62.8(4) . . . . ?
P1 N1 C11 C14 -56.9(4) . . . . ?
P1 N1 C11 C13 -177.7(3) . . . . ?
P4 P3 O3 C19 -15.3(3) . . . . ?
P4 P3 N4 C29 -165.3(4) . . . . ?
P4 P3 N3 C25 176.3(4) . . . . ?
P4 O4 C24 C19 -19.6(5) . . . . ?
P4 O4 C24 C23 160.9(3) . . . . ?
P4 N4 C29 C32 129.0(3) . . . . ?
P4 N4 C29 C31 -110.5(3) . . . . ?
P4 N4 C29 C30 9.8(4) . . . . ?
P4 N3 C25 C26 33.0(4) . . . . ?
P4 N3 C25 C27 -88.5(4) . . . . ?
P4 N3 C25 C28 151.6(3) . . . . ?
P2 P1 O1 C1 14.1(3) . . . . ?
P2 P1 N2 C7 -177.0(4) . . . . ?
P2 P1 N1 C11 163.6(4) . . . . ?
P2 O2 C2 C1 19.6(6) . . . . ?
P2 O2 C2 C3 -161.3(3) . . . . ?
P2 N2 C7 C9 98.9(3) . . . . ?
P2 N2 C7 C8 -22.3(4) . . . . ?
P2 N2 C7 C10 -140.2(3) . . . . ?
P2 N1 C11 C12 -139.3(3) . . . . ?
P2 N1 C11 C14 101.1(4) . . . . ?
P2 N1 C11 C13 -19.7(5) . . . . ?
O3 P3 N4 P4 91.68(15) . . . . ?
O3 P3 N4 C29 -73.6(3) . . . . ?
O3 P3 N3 P4 -93.21(15) . . . . ?
O3 P3 N3 C25 83.1(3) . . . . ?
O3 C19 C20 C21 -179.2(3) . . . . ?
O4 P4 N4 P3 -91.78(15) . . . . ?
O4 P4 N4 C29 73.3(3) . . . . ?
O4 P4 N3 P3 92.75(15) . . . . ?
O4 P4 N3 C25 -83.6(3) . . . . ?
O4 C24 C19 O3 -0.4(6) . . . . ?
O4 C24 C19 C20 -179.6(3) . . . . ?
O4 C24 C23 C22 179.4(3) . . . . ?
O1 P1 N2 P2 93.44(15) . . . . ?
O1 P1 N2 C7 -83.5(3) . . . . ?
O1 P1 N1 P2 -92.29(15) . . . . ?
O1 P1 N1 C11 71.3(3) . . . . ?
O1 C1 C6 C5 -179.2(3) . . . . ?
O2 P2 N2 P1 -93.02(15) . . . . ?
O2 P2 N2 C7 84.0(3) . . . . ?
O2 P2 N1 P1 92.01(15) . . . . ?
O2 P2 N1 C11 -71.3(3) . . . . ?
O2 C2 C1 O1 -1.6(7) . . . . ?
O2 C2 C1 C6 177.9(3) . . . . ?
O2 C2 C3 C4 -179.2(3) . . . . ?
N2 P1 O1 C1 -28.9(3) . . . . ?
N2 P1 N1 P2 9.67(15) . . . . ?
N2 P1 N1 C11 173.3(3) . . . . ?
N2 P2 O2 C2 28.1(3) . . . . ?
N2 P2 N1 P1 -9.69(15) . . . . ?
N2 P2 N1 C11 -173.0(3) . . . . ?
N1 P1 O1 C1 57.3(3) . . . . ?
N1 P1 N2 P2 -9.72(15) . . . . ?
N1 P1 N2 C7 173.3(3) . . . . ?
N1 P2 O2 C2 -58.1(3) . . . . ?
N1 P2 N2 P1 9.73(15) . . . . ?
N1 P2 N2 C7 -173.3(3) . . . . ?
N4 P3 O3 C19 -58.4(3) . . . . ?
N4 P3 N3 P4 9.90(14) . . . . ?
N4 P3 N3 C25 -173.8(3) . . . . ?
N4 P4 O4 C24 58.9(3) . . . . ?
N4 P4 N3 P3 -9.92(15) . . . . ?
N4 P4 N3 C25 173.7(3) . . . . ?
N3 P3 O3 C19 27.7(3) . . . . ?
N3 P3 N4 P4 -9.89(15) . . . . ?
N3 P3 N4 C29 -175.2(3) . . . . ?
N3 P4 O4 C24 -27.1(3) . . . . ?
N3 P4 N4 P3 9.86(15) . . . . ?
N3 P4 N4 C29 175.0(3) . . . . ?
C24 C19 C20 C21 0.1(5) . . . . ?
C24 C23 C22 C21 0.6(6) . . . . ?
C19 C24 C23 C22 -0.2(5) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C23 C24 C19 O3 179.1(3) . . . . ?
C23 C24 C19 C20 -0.2(5) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C2 C1 C6 C5 1.2(6) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C1 C6 C5 C4 -0.2(6) . . . . ?
C6 C5 C4 C3 -0.9(6) . . . . ?
C3 C2 C1 O1 179.4(3) . . . . ?
C3 C2 C1 C6 -1.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound-3
_database_code_depnum_ccdc_archive 'CCDC 1883216'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H28 Cl2 Cu2 N4 O2 P2'
_chemical_formula_sum            'C18 H28 Cl2 Cu2 N4 O2 P2'
_chemical_formula_weight         592.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5545(3)
_cell_length_b                   8.8157(3)
_cell_length_c                   17.6978(5)
_cell_angle_alpha                87.933(3)
_cell_angle_beta                 87.232(3)
_cell_angle_gamma                63.913(4)
_cell_volume                     1197.13(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12498
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.1710
_cell_measurement_theta_min      2.2880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13336
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.305
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   16.00    --  -20.00   0.00-108.00  360
  2  ω    -89.00   5.00   0.50   16.00    --  -20.00 -72.00-108.00  188
  3  ω   -110.00   9.50   0.50   16.00    --  -20.00 -72.00-180.00  239
  4  ω    -70.00  53.00   0.50   16.00    --  -20.00   0.00 -36.00  246
  5  ω    -59.00 -28.50   0.50   16.00    --  -20.00  72.00-180.00   61
  6  ω   -110.00 -56.00   0.50   16.00    --  -20.00   0.00 108.00  108
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3862
_reflns_number_total             4051
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4051
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+0.9060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0640
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C3(H3), C4(H4)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C9(H9A,H9B,
 H9C), C8(H8A,H8B,H8C), C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C14(H14A,H14B,
 H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu2 Cu 0.38520(3) 0.49772(3) 0.57423(2) 0.01569(9) Uani 1 1 d . . . . .
Cu1 Cu 0.50920(3) 0.61133(3) 0.92470(2) 0.01520(9) Uani 1 1 d . . . . .
Cl1 Cl 0.71315(6) 0.35763(6) 0.97811(3) 0.01765(12) Uani 1 1 d . . . . .
P2 P 0.32330(7) 0.62258(6) 0.68279(3) 0.01182(12) Uani 1 1 d . . . . .
Cl2 Cl 0.65504(7) 0.29796(6) 0.52701(3) 0.01960(13) Uani 1 1 d . . . . .
P1 P 0.37815(7) 0.66884(6) 0.81705(3) 0.01157(12) Uani 1 1 d . . . . .
O2 O 0.13277(19) 0.78098(18) 0.67057(8) 0.0183(3) Uani 1 1 d . . . . .
O1 O 0.20226(19) 0.84047(17) 0.83714(8) 0.0173(3) Uani 1 1 d . . . . .
N3 N 0.2361(3) 0.3855(3) 0.54357(10) 0.0238(4) Uani 1 1 d . . . . .
N2 N 0.4342(2) 0.7088(2) 0.72782(9) 0.0146(4) Uani 1 1 d . . . . .
N1 N 0.3090(2) 0.5461(2) 0.77071(9) 0.0137(4) Uani 1 1 d . . . . .
N4 N 0.6133(3) 0.7678(2) 0.95227(10) 0.0216(4) Uani 1 1 d . . . . .
C5 C -0.0988(3) 1.0481(3) 0.67918(12) 0.0160(4) Uani 1 1 d . . . . .
H5 H -0.1195 1.0315 0.6286 0.019 Uiso 1 1 calc R . . . .
C2 C -0.0403(3) 1.0986(3) 0.82490(12) 0.0164(4) Uani 1 1 d . . . . .
H2 H -0.0205 1.1168 0.8754 0.020 Uiso 1 1 calc R . . . .
C3 C -0.1791(3) 1.2217(3) 0.78833(12) 0.0203(5) Uani 1 1 d . . . . .
H3 H -0.2540 1.3229 0.8135 0.024 Uiso 1 1 calc R . . . .
C15 C 0.1756(3) 0.2999(3) 0.52806(12) 0.0206(5) Uani 1 1 d . . . . .
C12 C 0.5726(4) 0.8842(3) 0.76194(13) 0.0282(5) Uani 1 1 d . . . . .
H12A H 0.4594 0.9659 0.7825 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.6401 0.9440 0.7428 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.6361 0.8038 0.8019 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.0486(3) 0.5555(3) 0.84190(15) 0.0333(6) Uani 1 1 d . . . . .
H10A H 0.0725 0.6080 0.8850 0.050 Uiso 1 1 calc GR . . . .
H10B H -0.0099 0.4867 0.8601 0.050 Uiso 1 1 calc GR . . . .
H10C H -0.0266 0.6437 0.8071 0.050 Uiso 1 1 calc GR . . . .
C16 C 0.0987(3) 0.1892(3) 0.50816(14) 0.0297(6) Uani 1 1 d . . . . .
H16A H 0.0303 0.2341 0.4629 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.0227 0.1830 0.5502 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.1914 0.0760 0.4980 0.045 Uiso 1 1 calc GR . . . .
C6 C 0.0415(3) 0.9220(3) 0.71556(11) 0.0144(4) Uani 1 1 d . . . . .
C1 C 0.0722(3) 0.9481(2) 0.79006(11) 0.0135(4) Uani 1 1 d . . . . .
C9 C 0.1874(3) 0.3579(3) 0.73367(12) 0.0221(5) Uani 1 1 d . . . . .
H9A H 0.1099 0.4441 0.6988 0.033 Uiso 1 1 calc GR . . . .
H9B H 0.1331 0.2855 0.7521 0.033 Uiso 1 1 calc GR . . . .
H9C H 0.2984 0.2891 0.7072 0.033 Uiso 1 1 calc GR . . . .
C8 C 0.3423(4) 0.3098(3) 0.85464(13) 0.0287(6) Uani 1 1 d . . . . .
H8A H 0.4549 0.2448 0.8285 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.2914 0.2336 0.8716 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.3591 0.3651 0.8985 0.043 Uiso 1 1 calc GR . . . .
C7 C 0.2200(3) 0.4435(3) 0.80052(11) 0.0175(4) Uani 1 1 d . . . . .
C11 C 0.5450(3) 0.7895(3) 0.69764(11) 0.0173(4) Uani 1 1 d . . . . .
C4 C -0.2087(3) 1.1965(3) 0.71443(12) 0.0198(5) Uani 1 1 d . . . . .
H4 H -0.3035 1.2805 0.6884 0.024 Uiso 1 1 calc R . . . .
C13 C 0.7184(3) 0.6524(3) 0.66830(14) 0.0285(5) Uani 1 1 d . . . . .
H13A H 0.7737 0.5707 0.7091 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.7948 0.7038 0.6506 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.6982 0.5946 0.6263 0.043 Uiso 1 1 calc GR . . . .
C17 C 0.6942(3) 0.8370(3) 0.96512(12) 0.0196(5) Uani 1 1 d . . . . .
C18 C 0.7979(3) 0.9249(3) 0.98151(15) 0.0310(6) Uani 1 1 d . . . . .
H18A H 0.7874 1.0066 0.9407 0.047 Uiso 1 1 calc GR . . . .
H18B H 0.9203 0.8429 0.9854 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.7559 0.9843 1.0295 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.4512(3) 0.9124(3) 0.63394(13) 0.0275(5) Uani 1 1 d . . . . .
H14A H 0.4349 0.8501 0.5927 0.041 Uiso 1 1 calc GR . . . .
H14B H 0.5210 0.9701 0.6152 0.041 Uiso 1 1 calc GR . . . .
H14C H 0.3374 0.9960 0.6530 0.041 Uiso 1 1 calc GR . . . .


_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
Cu2 P2 2.1737(5) . ?
Cu2 Cl2 2.3394(6) . ?
Cu2 Cl2 2.4196(5) 2_666 ?
Cu2 N3 2.029(2) . ?
Cu1 Cl1 2.3483(5) . ?
Cu1 Cl1 2.4314(5) 2_667 ?
Cu1 P1 2.1863(6) . ?
Cu1 N4 2.0263(19) . ?
Cl1 Cu1 2.4314(5) 2_667 ?
P2 P1 2.5256(7) . ?
P2 O2 1.6321(15) . ?
P2 N2 1.6920(17) . ?
P2 N1 1.6939(17) . ?
Cl2 Cu2 2.4197(5) 2_666 ?
P1 O1 1.6323(14) . ?
P1 N2 1.6978(17) . ?
P1 N1 1.6932(17) . ?
O2 C6 1.395(2) . ?
O1 C1 1.392(2) . ?
N3 C15 1.133(3) . ?
N2 C11 1.486(3) . ?
N1 C7 1.487(3) . ?
N4 C17 1.140(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C5 C4 1.380(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(3) . ?
C2 C1 1.394(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C15 C16 1.456(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.522(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C7 1.528(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 C1 1.403(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C7 1.525(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.527(3) . ?
C11 C13 1.525(3) . ?
C11 C14 1.524(3) . ?
C4 H4 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C17 C18 1.455(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
P2 Cu2 Cl2 128.40(2) . . ?
P2 Cu2 Cl2 109.96(2) . 2_666 ?
Cl2 Cu2 Cl2 95.073(18) . 2_666 ?
N3 Cu2 P2 117.52(6) . . ?
N3 Cu2 Cl2 102.75(6) . 2_666 ?
N3 Cu2 Cl2 98.60(6) . . ?
Cl1 Cu1 Cl1 92.964(19) . 2_667 ?
P1 Cu1 Cl1 106.06(2) . 2_667 ?
P1 Cu1 Cl1 132.07(2) . . ?
N4 Cu1 Cl1 99.66(6) . . ?
N4 Cu1 Cl1 106.56(6) . 2_667 ?
N4 Cu1 P1 115.46(5) . . ?
Cu1 Cl1 Cu1 87.037(18) . 2_667 ?
Cu2 P2 P1 155.69(3) . . ?
O2 P2 Cu2 103.25(6) . . ?
O2 P2 P1 101.03(5) . . ?
O2 P2 N2 103.78(8) . . ?
O2 P2 N1 104.85(8) . . ?
N2 P2 Cu2 128.70(6) . . ?
N2 P2 P1 41.92(6) . . ?
N2 P2 N1 82.38(8) . . ?
N1 P2 Cu2 130.14(6) . . ?
N1 P2 P1 41.77(6) . . ?
Cu2 Cl2 Cu2 84.927(18) . 2_666 ?
Cu1 P1 P2 157.43(3) . . ?
O1 P1 Cu1 101.59(5) . . ?
O1 P1 P2 100.74(5) . . ?
O1 P1 N2 102.98(8) . . ?
O1 P1 N1 105.23(8) . . ?
N2 P1 Cu1 133.85(7) . . ?
N2 P1 P2 41.75(6) . . ?
N1 P1 Cu1 127.17(6) . . ?
N1 P1 P2 41.79(6) . . ?
N1 P1 N2 82.23(8) . . ?
C6 O2 P2 129.29(14) . . ?
C1 O1 P1 129.79(13) . . ?
C15 N3 Cu2 169.25(19) . . ?
P2 N2 P1 96.33(9) . . ?
C11 N2 P2 130.89(14) . . ?
C11 N2 P1 132.77(14) . . ?
P1 N1 P2 96.43(9) . . ?
C7 N1 P2 131.68(14) . . ?
C7 N1 P1 129.94(13) . . ?
C17 N4 Cu1 170.18(19) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(2) . . ?
C3 C2 H2 119.0 . . ?
C3 C2 C1 122.0(2) . . ?
C1 C2 H2 119.0 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
N3 C15 C16 179.7(3) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C6 C1 128.61(19) . . ?
C5 C6 O2 112.70(18) . . ?
C5 C6 C1 118.68(19) . . ?
O1 C1 C2 112.79(18) . . ?
O1 C1 C6 128.61(18) . . ?
C2 C1 C6 118.6(2) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
N1 C7 C10 110.40(18) . . ?
N1 C7 C9 107.83(16) . . ?
N1 C7 C8 107.71(18) . . ?
C9 C7 C10 110.77(19) . . ?
C9 C7 C8 109.74(18) . . ?
C8 C7 C10 110.31(19) . . ?
N2 C11 C12 107.80(17) . . ?
N2 C11 C13 108.84(17) . . ?
N2 C11 C14 108.85(18) . . ?
C12 C11 C13 110.7(2) . . ?
C12 C11 C14 110.09(18) . . ?
C14 C11 C13 110.48(18) . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C17 C18 179.8(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
Cu2 P2 O2 C6 -167.30(16) . . . . ?
Cu2 P2 N2 P1 -148.83(5) . . . . ?
Cu2 P2 N2 C11 30.4(2) . . . . ?
Cu2 P2 N1 P1 147.72(5) . . . . ?
Cu2 P2 N1 C7 -47.4(2) . . . . ?
Cu1 P1 O1 C1 173.55(16) . . . . ?
Cu1 P1 N2 P2 147.86(5) . . . . ?
Cu1 P1 N2 C11 -31.3(2) . . . . ?
Cu1 P1 N1 P2 -152.96(5) . . . . ?
Cu1 P1 N1 C7 41.8(2) . . . . ?
P2 P1 O1 C1 -9.71(18) . . . . ?
P2 P1 N2 C11 -179.2(2) . . . . ?
P2 P1 N1 C7 -165.3(2) . . . . ?
P2 O2 C6 C5 166.81(15) . . . . ?
P2 O2 C6 C1 -14.3(3) . . . . ?
P2 N2 C11 C12 165.44(16) . . . . ?
P2 N2 C11 C13 -74.4(2) . . . . ?
P2 N2 C11 C14 46.0(2) . . . . ?
P2 N1 C7 C10 -101.4(2) . . . . ?
P2 N1 C7 C9 19.8(3) . . . . ?
P2 N1 C7 C8 138.14(17) . . . . ?
P1 P2 O2 C6 11.57(18) . . . . ?
P1 P2 N2 C11 179.2(2) . . . . ?
P1 P2 N1 C7 164.9(2) . . . . ?
P1 O1 C1 C2 -168.63(15) . . . . ?
P1 O1 C1 C6 12.5(3) . . . . ?
P1 N2 C11 C12 -15.7(3) . . . . ?
P1 N2 C11 C13 104.5(2) . . . . ?
P1 N2 C11 C14 -135.06(18) . . . . ?
P1 N1 C7 C10 58.8(3) . . . . ?
P1 N1 C7 C9 179.98(15) . . . . ?
P1 N1 C7 C8 -61.7(2) . . . . ?
O2 P2 N2 P1 91.25(9) . . . . ?
O2 P2 N2 C11 -89.56(19) . . . . ?
O2 P2 N1 P1 -90.02(9) . . . . ?
O2 P2 N1 C7 74.83(19) . . . . ?
O2 C6 C1 O1 0.7(4) . . . . ?
O2 C6 C1 C2 -178.11(19) . . . . ?
O1 P1 N2 P2 -91.67(9) . . . . ?
O1 P1 N2 C11 89.2(2) . . . . ?
O1 P1 N1 P2 89.16(9) . . . . ?
O1 P1 N1 C7 -76.09(19) . . . . ?
N2 P2 O2 C6 -31.31(19) . . . . ?
N2 P2 N1 P1 12.28(9) . . . . ?
N2 P2 N1 C7 177.1(2) . . . . ?
N2 P1 O1 C1 32.94(19) . . . . ?
N2 P1 N1 P2 -12.24(9) . . . . ?
N2 P1 N1 C7 -177.50(19) . . . . ?
N1 P2 O2 C6 54.32(19) . . . . ?
N1 P2 N2 P1 -12.25(9) . . . . ?
N1 P2 N2 C11 166.94(19) . . . . ?
N1 P1 O1 C1 -52.42(19) . . . . ?
N1 P1 N2 P2 12.25(9) . . . . ?
N1 P1 N2 C11 -166.9(2) . . . . ?
C5 C6 C1 O1 179.50(18) . . . . ?
C5 C6 C1 C2 0.7(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C2 C1 O1 -179.28(19) . . . . ?
C3 C2 C1 C6 -0.3(3) . . . . ?
C6 C5 C4 C3 0.1(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C4 C5 C6 O2 178.4(2) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_compound-8
_database_code_depnum_ccdc_archive 'CCDC 1883221'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 Cu4 I4 N4 O4 P4'
_chemical_formula_sum            'C28 H44 Cu4 I4 N4 O4 P4'
_chemical_formula_weight         1386.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   15.4007(6)
_cell_length_b                   16.7327(5)
_cell_length_c                   18.1852(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.290(4)
_cell_angle_gamma                90
_cell_volume                     4304.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11590
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.003
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS RIGAKU 1999'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27214
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.536
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7247
_reflns_number_total             7575
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0202
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+7.0928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0461
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C27(H27), C25(H25), C6(H6), C3(H3), C4(H4), C26(H26), C5(H5)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C10(H10A,H10B,
 H10C), C21(H21A,H21B,H21C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C22(H22A,H22B,
 H22C), C20(H20A,H20B,H20C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C12(H12A,
 H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.00620(2) 0.59885(2) 0.36044(2) 0.01282(5) Uani 1 1 d . . . . .
I4 I 0.91815(2) 0.39082(2) 0.83025(2) 0.01427(5) Uani 1 1 d . . . . .
I2 I 0.56686(2) 0.67559(2) 0.78934(2) 0.01464(5) Uani 1 1 d . . . . .
I3 I 0.78495(2) 0.84432(2) 0.89690(2) 0.01585(5) Uani 1 1 d . . . . .
Cu4 Cu 0.85154(3) 0.45082(2) 0.68076(2) 0.01630(8) Uani 1 1 d . . . . .
Cu3 Cu 0.68992(3) 0.77170(2) 0.76002(2) 0.01561(8) Uani 1 1 d . . . . .
Cu1 Cu 0.12736(3) 0.71950(2) 0.40943(2) 0.01686(9) Uani 1 1 d . . . . .
Cu2 Cu 0.47143(2) 0.80839(2) 0.72754(2) 0.01565(8) Uani 1 1 d . . . . .
P2 P 0.31635(5) 0.79926(4) 0.65861(4) 0.01284(16) Uani 1 1 d . . . . .
P3 P 0.76166(5) 0.70871(4) 0.69333(4) 0.01219(15) Uani 1 1 d . . . . .
P4 P 0.82311(5) 0.58021(4) 0.66079(5) 0.01326(16) Uani 1 1 d . . . . .
P1 P 0.17526(5) 0.76911(4) 0.53171(4) 0.01352(16) Uani 1 1 d . . . . .
O1 O 0.26657(14) 0.83386(13) 0.71621(12) 0.0171(5) Uani 1 1 d . . . . .
O3 O 0.78281(14) 0.77094(12) 0.63305(12) 0.0146(4) Uani 1 1 d . . . . .
O4 O 0.86253(14) 0.61029(12) 0.59431(12) 0.0165(4) Uani 1 1 d . . . . .
O2 O 0.08838(14) 0.79824(13) 0.55439(12) 0.0180(5) Uani 1 1 d . . . . .
N1 N 0.24902(17) 0.71916(14) 0.61350(14) 0.0140(5) Uani 1 1 d . . . . .
N4 N 0.85972(17) 0.65125(14) 0.73283(15) 0.0140(5) Uani 1 1 d . . . . .
N2 N 0.25591(17) 0.84331(14) 0.56894(14) 0.0137(5) Uani 1 1 d . . . . .
C23 C 0.8001(2) 0.75127(18) 0.56529(17) 0.0132(6) Uani 1 1 d . . . . .
C18 C 0.6353(2) 0.5820(2) 0.49478(19) 0.0242(7) Uani 1 1 d . . . . .
H18A H 0.6701 0.6213 0.4770 0.036 Uiso 1 1 calc GR . . . .
H18B H 0.5731 0.5728 0.4518 0.036 Uiso 1 1 calc GR . . . .
H18C H 0.6707 0.5317 0.5080 0.036 Uiso 1 1 calc GR . . . .
C2 C 0.0933(2) 0.84075(18) 0.62235(18) 0.0166(6) Uani 1 1 d . . . . .
C15 C 0.6228(2) 0.61372(18) 0.56869(19) 0.0183(7) Uani 1 1 d . . . . .
C28 C 0.7746(2) 0.81213(18) 0.50804(18) 0.0167(6) Uani 1 1 d . . . . .
H28 H 0.7447 0.8587 0.5168 0.020 Uiso 1 1 calc R . . . .
N3 N 0.71793(17) 0.62787(15) 0.63447(15) 0.0150(5) Uani 1 1 d . . . . .
C27 C 0.7914(2) 0.80650(19) 0.43920(18) 0.0192(7) Uani 1 1 d . . . . .
H27 H 0.7731 0.8487 0.4011 0.023 Uiso 1 1 calc R . . . .
C17 C 0.5691(2) 0.5541(2) 0.5979(2) 0.0226(7) Uani 1 1 d . . . . .
H17A H 0.5056 0.5463 0.5564 0.034 Uiso 1 1 calc GR . . . .
H17B H 0.5642 0.5746 0.6466 0.034 Uiso 1 1 calc GR . . . .
H17C H 0.6028 0.5029 0.6096 0.034 Uiso 1 1 calc GR . . . .
C16 C 0.5691(2) 0.6929(2) 0.5488(2) 0.0263(8) Uani 1 1 d . . . . .
H16A H 0.6039 0.7314 0.5301 0.039 Uiso 1 1 calc GR . . . .
H16B H 0.5628 0.7138 0.5968 0.039 Uiso 1 1 calc GR . . . .
H16C H 0.5061 0.6843 0.5066 0.039 Uiso 1 1 calc GR . . . .
C19 C 0.9552(2) 0.66856(18) 0.79614(18) 0.0162(6) Uani 1 1 d . . . . .
C7 C 0.2605(2) 0.92443(17) 0.53752(18) 0.0167(6) Uani 1 1 d . . . . .
C10 C 0.3156(2) 0.97898(18) 0.60845(19) 0.0224(7) Uani 1 1 d . . . . .
H10A H 0.2823 0.9823 0.6444 0.034 Uiso 1 1 calc GR . . . .
H10B H 0.3208 1.0325 0.5887 0.034 Uiso 1 1 calc GR . . . .
H10C H 0.3790 0.9570 0.6376 0.034 Uiso 1 1 calc GR . . . .
C24 C 0.8401(2) 0.68080(17) 0.54990(18) 0.0147(6) Uani 1 1 d . . . . .
C25 C 0.8582(2) 0.67676(19) 0.48079(18) 0.0181(7) Uani 1 1 d . . . . .
H25 H 0.8871 0.6300 0.4711 0.022 Uiso 1 1 calc R . . . .
C1 C 0.1717(2) 0.85521(17) 0.69431(18) 0.0149(6) Uani 1 1 d . . . . .
C6 C 0.1582(2) 0.89807(18) 0.75448(18) 0.0179(7) Uani 1 1 d . . . . .
H6 H 0.2108 0.9072 0.8035 0.021 Uiso 1 1 calc R . . . .
C3 C 0.0057(2) 0.87171(19) 0.61384(19) 0.0187(7) Uani 1 1 d . . . . .
H3 H -0.0474 0.8626 0.5652 0.022 Uiso 1 1 calc R . . . .
C21 C 0.9730(2) 0.7581(2) 0.8002(2) 0.0287(8) Uani 1 1 d . . . . .
H21A H 0.9689 0.7772 0.7480 0.043 Uiso 1 1 calc GR . . . .
H21B H 1.0361 0.7695 0.8409 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.9254 0.7854 0.8143 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.3105(2) 0.9189(2) 0.4799(2) 0.0239(7) Uani 1 1 d . . . . .
H9A H 0.3746 0.8981 0.5085 0.036 Uiso 1 1 calc GR . . . .
H9B H 0.3137 0.9721 0.4586 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.2752 0.8828 0.4357 0.036 Uiso 1 1 calc GR . . . .
C8 C 0.1602(2) 0.95717(19) 0.4945(2) 0.0222(7) Uani 1 1 d . . . . .
H8A H 0.1240 0.9214 0.4503 0.033 Uiso 1 1 calc GR . . . .
H8B H 0.1631 1.0105 0.4733 0.033 Uiso 1 1 calc GR . . . .
H8C H 0.1293 0.9606 0.5323 0.033 Uiso 1 1 calc GR . . . .
C4 C -0.0062(2) 0.9149(2) 0.6734(2) 0.0231(7) Uani 1 1 d . . . . .
H4 H -0.0666 0.9358 0.6655 0.028 Uiso 1 1 calc R . . . .
C22 C 0.9585(3) 0.6379(2) 0.8757(2) 0.0318(9) Uani 1 1 d . . . . .
H22A H 0.9131 0.6676 0.8906 0.048 Uiso 1 1 calc GR . . . .
H22B H 1.0223 0.6452 0.9170 0.048 Uiso 1 1 calc GR . . . .
H22C H 0.9423 0.5809 0.8709 0.048 Uiso 1 1 calc GR . . . .
C26 C 0.8355(2) 0.7384(2) 0.42574(18) 0.0203(7) Uani 1 1 d . . . . .
H26 H 0.8497 0.7345 0.3795 0.024 Uiso 1 1 calc R . . . .
C5 C 0.0707(2) 0.9279(2) 0.7453(2) 0.0230(7) Uani 1 1 d . . . . .
H5 H 0.0633 0.9568 0.7874 0.028 Uiso 1 1 calc R . . . .
C11 C 0.2412(2) 0.63710(18) 0.64151(18) 0.0177(7) Uani 1 1 d . . . . .
C20 C 1.0285(2) 0.6259(3) 0.7732(2) 0.0365(9) Uani 1 1 d . . . . .
H20A H 1.0149 0.5685 0.7678 0.055 Uiso 1 1 calc GR . . . .
H20B H 1.0917 0.6347 0.8149 0.055 Uiso 1 1 calc GR . . . .
H20C H 1.0260 0.6471 0.7222 0.055 Uiso 1 1 calc GR . . . .
C13 C 0.2821(2) 0.6362(2) 0.73318(19) 0.0231(7) Uani 1 1 d . . . . .
H13A H 0.3483 0.6533 0.7539 0.035 Uiso 1 1 calc GR . . . .
H13B H 0.2783 0.5819 0.7520 0.035 Uiso 1 1 calc GR . . . .
H13C H 0.2459 0.6727 0.7523 0.035 Uiso 1 1 calc GR . . . .
C14 C 0.2960(3) 0.5808(2) 0.6098(2) 0.0364(10) Uani 1 1 d . . . . .
H14A H 0.2706 0.5842 0.5512 0.055 Uiso 1 1 calc GR . . . .
H14B H 0.2898 0.5259 0.6258 0.055 Uiso 1 1 calc GR . . . .
H14C H 0.3628 0.5961 0.6318 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.1374(3) 0.6130(2) 0.6095(2) 0.0361(10) Uani 1 1 d . . . . .
H12A H 0.1026 0.6507 0.6289 0.054 Uiso 1 1 calc GR . . . .
H12B H 0.1319 0.5590 0.6282 0.054 Uiso 1 1 calc GR . . . .
H12C H 0.1110 0.6137 0.5509 0.054 Uiso 1 1 calc GR . . . .


_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
I1 Cu4 2.7112(4) 3_666 ?
I1 Cu1 2.6526(4) . ?
I1 Cu2 2.7411(4) 4_575 ?
I4 Cu4 2.6917(4) . ?
I4 Cu3 2.6977(4) 2_646 ?
I4 Cu2 2.7040(4) 2_646 ?
I2 Cu3 2.6946(4) . ?
I2 Cu1 2.6666(4) 4_676 ?
I2 Cu2 2.6560(4) . ?
I3 Cu4 2.6910(4) 2_656 ?
I3 Cu3 2.6332(4) . ?
I3 Cu1 2.7422(4) 4_676 ?
Cu4 I1 2.7111(4) 3_666 ?
Cu4 I3 2.6910(4) 2_646 ?
Cu4 P4 2.2103(8) . ?
Cu3 I4 2.6977(4) 2_656 ?
Cu3 P3 2.2050(8) . ?
Cu1 I2 2.6666(4) 4_575 ?
Cu1 I3 2.7422(4) 4_575 ?
Cu1 P1 2.2092(8) . ?
Cu2 I1 2.7412(4) 4_676 ?
Cu2 I4 2.7039(4) 2_656 ?
Cu2 P2 2.2208(8) . ?
P2 P1 2.5172(10) . ?
P2 O1 1.629(2) . ?
P2 N1 1.695(2) . ?
P2 N2 1.693(2) . ?
P3 P4 2.5122(10) . ?
P3 O3 1.635(2) . ?
P3 N4 1.692(2) . ?
P3 N3 1.691(2) . ?
P4 O4 1.632(2) . ?
P4 N4 1.692(3) . ?
P4 N3 1.696(3) . ?
P1 O2 1.623(2) . ?
P1 N1 1.693(2) . ?
P1 N2 1.696(2) . ?
O1 C1 1.400(4) . ?
O3 C23 1.399(3) . ?
O4 C24 1.394(4) . ?
O2 C2 1.402(4) . ?
N1 C11 1.486(4) . ?
N4 C19 1.495(4) . ?
N2 C7 1.485(4) . ?
C23 C28 1.397(4) . ?
C23 C24 1.409(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C15 1.526(4) . ?
C2 C1 1.407(4) . ?
C2 C3 1.394(4) . ?
C15 N3 1.499(4) . ?
C15 C17 1.521(5) . ?
C15 C16 1.528(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.378(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.397(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 C21 1.520(4) . ?
C19 C22 1.517(5) . ?
C19 C20 1.526(5) . ?
C7 C10 1.534(4) . ?
C7 C9 1.529(5) . ?
C7 C8 1.530(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C24 C25 1.392(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(4) . ?
C1 C6 1.391(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.384(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.391(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C26 H26 0.9500 . ?
C5 H5 0.9500 . ?
C11 C13 1.532(4) . ?
C11 C14 1.522(5) . ?
C11 C12 1.523(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
Cu4 I1 Cu2 80.061(12) 3_666 4_575 ?
Cu1 I1 Cu4 77.766(13) . 3_666 ?
Cu1 I1 Cu2 74.420(12) . 4_575 ?
Cu4 I4 Cu3 76.348(12) . 2_646 ?
Cu4 I4 Cu2 81.078(12) . 2_646 ?
Cu3 I4 Cu2 73.626(12) 2_646 2_646 ?
Cu1 I2 Cu3 73.968(13) 4_676 . ?
Cu2 I2 Cu3 74.443(12) . . ?
Cu2 I2 Cu1 75.608(12) . 4_676 ?
Cu4 I3 Cu1 76.592(12) 2_656 4_676 ?
Cu3 I3 Cu4 77.444(13) . 2_656 ?
Cu3 I3 Cu1 73.710(13) . 4_676 ?
I4 Cu4 I1 97.922(13) . 3_666 ?
I3 Cu4 I1 101.590(14) 2_646 3_666 ?
I3 Cu4 I4 100.937(14) 2_646 . ?
P4 Cu4 I1 112.59(3) . 3_666 ?
P4 Cu4 I4 120.19(3) . . ?
P4 Cu4 I3 119.97(2) . 2_646 ?
I2 Cu3 I4 104.380(14) . 2_656 ?
I3 Cu3 I4 102.287(14) . 2_656 ?
I3 Cu3 I2 105.064(14) . . ?
P3 Cu3 I4 109.95(2) . 2_656 ?
P3 Cu3 I2 111.60(2) . . ?
P3 Cu3 I3 121.90(2) . . ?
I1 Cu1 I2 104.735(14) . 4_575 ?
I1 Cu1 I3 101.766(14) . 4_575 ?
I2 Cu1 I3 102.849(14) 4_575 4_575 ?
P1 Cu1 I1 122.32(3) . . ?
P1 Cu1 I2 116.52(2) . 4_575 ?
P1 Cu1 I3 106.00(2) . 4_575 ?
I4 Cu2 I1 96.899(13) 2_656 4_676 ?
I2 Cu2 I1 102.603(13) . 4_676 ?
I2 Cu2 I4 105.274(14) . 2_656 ?
P2 Cu2 I1 109.16(2) . 4_676 ?
P2 Cu2 I4 121.13(3) . 2_656 ?
P2 Cu2 I2 118.23(2) . . ?
Cu2 P2 P1 151.30(4) . . ?
O1 P2 Cu2 106.68(8) . . ?
O1 P2 P1 101.87(8) . . ?
O1 P2 N1 103.82(12) . . ?
O1 P2 N2 104.20(12) . . ?
N1 P2 Cu2 130.03(9) . . ?
N1 P2 P1 41.97(8) . . ?
N2 P2 Cu2 124.93(10) . . ?
N2 P2 P1 42.09(8) . . ?
N2 P2 N1 83.11(12) . . ?
Cu3 P3 P4 148.86(4) . . ?
O3 P3 Cu3 109.89(8) . . ?
O3 P3 P4 101.17(8) . . ?
O3 P3 N4 105.39(12) . . ?
O3 P3 N3 102.71(12) . . ?
N4 P3 Cu3 126.54(9) . . ?
N4 P3 P4 42.06(9) . . ?
N3 P3 Cu3 124.74(9) . . ?
N3 P3 P4 42.19(9) . . ?
N3 P3 N4 83.07(12) . . ?
Cu4 P4 P3 150.25(4) . . ?
O4 P4 Cu4 108.43(8) . . ?
O4 P4 P3 101.28(8) . . ?
O4 P4 N4 104.43(12) . . ?
O4 P4 N3 103.85(12) . . ?
N4 P4 Cu4 125.26(9) . . ?
N4 P4 P3 42.07(8) . . ?
N4 P4 N3 82.93(12) . . ?
N3 P4 Cu4 127.74(9) . . ?
N3 P4 P3 42.04(8) . . ?
Cu1 P1 P2 145.26(4) . . ?
O2 P1 Cu1 112.82(8) . . ?
O2 P1 P2 101.91(8) . . ?
O2 P1 N1 105.02(12) . . ?
O2 P1 N2 103.05(12) . . ?
N1 P1 Cu1 122.68(9) . . ?
N1 P1 P2 42.04(8) . . ?
N1 P1 N2 83.08(12) . . ?
N2 P1 Cu1 125.25(10) . . ?
N2 P1 P2 42.01(8) . . ?
C1 O1 P2 127.65(18) . . ?
C23 O3 P3 126.75(18) . . ?
C24 O4 P4 127.65(19) . . ?
C2 O2 P1 127.89(19) . . ?
P1 N1 P2 95.99(13) . . ?
C11 N1 P2 133.0(2) . . ?
C11 N1 P1 129.8(2) . . ?
P4 N4 P3 95.87(13) . . ?
C19 N4 P3 131.2(2) . . ?
C19 N4 P4 131.1(2) . . ?
P2 N2 P1 95.90(13) . . ?
C7 N2 P2 132.57(19) . . ?
C7 N2 P1 130.84(19) . . ?
O3 C23 C24 128.5(3) . . ?
C28 C23 O3 112.9(3) . . ?
C28 C23 C24 118.6(3) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
O2 C2 C1 129.3(3) . . ?
C3 C2 O2 112.2(3) . . ?
C3 C2 C1 118.5(3) . . ?
C18 C15 C16 109.7(3) . . ?
N3 C15 C18 109.6(3) . . ?
N3 C15 C17 108.7(3) . . ?
N3 C15 C16 108.6(2) . . ?
C17 C15 C18 110.8(3) . . ?
C17 C15 C16 109.4(3) . . ?
C23 C28 H28 119.1 . . ?
C27 C28 C23 121.9(3) . . ?
C27 C28 H28 119.1 . . ?
P3 N3 P4 95.77(13) . . ?
C15 N3 P3 130.6(2) . . ?
C15 N3 P4 132.4(2) . . ?
C28 C27 H27 120.2 . . ?
C28 C27 C26 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C19 C21 109.4(2) . . ?
N4 C19 C22 108.7(3) . . ?
N4 C19 C20 107.9(3) . . ?
C21 C19 C20 109.6(3) . . ?
C22 C19 C21 110.5(3) . . ?
C22 C19 C20 110.6(3) . . ?
N2 C7 C10 108.4(2) . . ?
N2 C7 C9 108.7(2) . . ?
N2 C7 C8 109.4(2) . . ?
C9 C7 C10 110.6(3) . . ?
C9 C7 C8 110.5(3) . . ?
C8 C7 C10 109.2(3) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C24 C23 128.4(3) . . ?
C25 C24 O4 113.0(3) . . ?
C25 C24 C23 118.6(3) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.3(3) . . ?
C26 C25 H25 118.9 . . ?
O1 C1 C2 129.5(3) . . ?
C6 C1 O1 111.8(3) . . ?
C6 C1 C2 118.6(3) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 C1 122.2(3) . . ?
C5 C6 H6 118.9 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C26 H26 120.6 . . ?
C25 C26 C27 118.9(3) . . ?
C25 C26 H26 120.6 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N1 C11 C13 109.2(2) . . ?
N1 C11 C14 108.0(3) . . ?
N1 C11 C12 109.2(3) . . ?
C14 C11 C13 110.8(3) . . ?
C14 C11 C12 110.3(3) . . ?
C12 C11 C13 109.3(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
Cu4 P4 O4 C24 163.1(2) . . . . ?
Cu4 P4 N4 P3 -143.49(8) . . . . ?
Cu4 P4 N4 C19 51.0(3) . . . . ?
Cu4 P4 N3 P3 141.37(8) . . . . ?
Cu4 P4 N3 C15 -50.9(3) . . . . ?
Cu3 P3 O3 C23 -159.3(2) . . . . ?
Cu3 P3 N4 P4 140.27(8) . . . . ?
Cu3 P3 N4 C19 -54.2(3) . . . . ?
Cu3 P3 N3 P4 -141.81(8) . . . . ?
Cu3 P3 N3 C15 50.1(3) . . . . ?
Cu1 P1 O2 C2 -171.7(2) . . . . ?
Cu1 P1 N1 P2 138.29(8) . . . . ?
Cu1 P1 N1 C11 -53.1(3) . . . . ?
Cu1 P1 N2 P2 -135.96(8) . . . . ?
Cu1 P1 N2 C7 52.8(3) . . . . ?
Cu2 P2 O1 C1 166.0(2) . . . . ?
Cu2 P2 N1 P1 -141.18(8) . . . . ?
Cu2 P2 N1 C11 50.8(3) . . . . ?
Cu2 P2 N2 P1 145.38(8) . . . . ?
Cu2 P2 N2 C7 -43.6(3) . . . . ?
P2 P1 O2 C2 9.1(3) . . . . ?
P2 P1 N1 C11 168.6(3) . . . . ?
P2 P1 N2 C7 -171.2(3) . . . . ?
P2 O1 C1 C2 11.5(5) . . . . ?
P2 O1 C1 C6 -167.1(2) . . . . ?
P2 N1 C11 C13 19.2(4) . . . . ?
P2 N1 C11 C14 -101.4(3) . . . . ?
P2 N1 C11 C12 138.7(3) . . . . ?
P2 N2 C7 C10 -15.1(4) . . . . ?
P2 N2 C7 C9 105.1(3) . . . . ?
P2 N2 C7 C8 -134.1(3) . . . . ?
P3 P4 O4 C24 -18.2(2) . . . . ?
P3 P4 N4 C19 -165.5(3) . . . . ?
P3 P4 N3 C15 167.7(4) . . . . ?
P3 O3 C23 C28 153.2(2) . . . . ?
P3 O3 C23 C24 -28.0(4) . . . . ?
P3 N4 C19 C21 -24.8(4) . . . . ?
P3 N4 C19 C22 96.0(3) . . . . ?
P3 N4 C19 C20 -144.0(3) . . . . ?
P4 P3 O3 C23 18.5(2) . . . . ?
P4 P3 N4 C19 165.5(3) . . . . ?
P4 P3 N3 C15 -168.1(3) . . . . ?
P4 O4 C24 C23 18.6(4) . . . . ?
P4 O4 C24 C25 -159.1(2) . . . . ?
P4 N4 C19 C21 135.9(3) . . . . ?
P4 N4 C19 C22 -103.3(3) . . . . ?
P4 N4 C19 C20 16.7(4) . . . . ?
P1 P2 O1 C1 -11.0(2) . . . . ?
P1 P2 N1 C11 -168.0(4) . . . . ?
P1 P2 N2 C7 171.0(4) . . . . ?
P1 O2 C2 C1 -13.9(5) . . . . ?
P1 O2 C2 C3 166.0(2) . . . . ?
P1 N1 C11 C13 -145.2(2) . . . . ?
P1 N1 C11 C14 94.2(3) . . . . ?
P1 N1 C11 C12 -25.7(4) . . . . ?
P1 N2 C7 C10 153.0(2) . . . . ?
P1 N2 C7 C9 -86.8(3) . . . . ?
P1 N2 C7 C8 34.1(4) . . . . ?
O1 P2 N1 P1 92.48(13) . . . . ?
O1 P2 N1 C11 -75.5(3) . . . . ?
O1 P2 N2 P1 -92.09(13) . . . . ?
O1 P2 N2 C7 78.9(3) . . . . ?
O1 C1 C6 C5 177.7(3) . . . . ?
O3 P3 N4 P4 -89.70(13) . . . . ?
O3 P3 N4 C19 75.8(3) . . . . ?
O3 P3 N3 P4 92.68(13) . . . . ?
O3 P3 N3 C15 -75.4(3) . . . . ?
O3 C23 C28 C27 175.9(3) . . . . ?
O3 C23 C24 O4 7.7(5) . . . . ?
O3 C23 C24 C25 -174.7(3) . . . . ?
O4 P4 N4 P3 90.94(13) . . . . ?
O4 P4 N4 C19 -74.6(3) . . . . ?
O4 P4 N3 P3 -91.57(13) . . . . ?
O4 P4 N3 C15 76.2(3) . . . . ?
O4 C24 C25 C26 175.9(3) . . . . ?
O2 P1 N1 P2 -91.22(13) . . . . ?
O2 P1 N1 C11 77.4(3) . . . . ?
O2 P1 N2 P2 93.39(13) . . . . ?
O2 P1 N2 C7 -77.9(3) . . . . ?
O2 C2 C1 O1 2.8(5) . . . . ?
O2 C2 C1 C6 -178.5(3) . . . . ?
O2 C2 C3 C4 179.4(3) . . . . ?
N1 P2 O1 C1 -54.0(3) . . . . ?
N1 P2 N2 P1 10.48(13) . . . . ?
N1 P2 N2 C7 -178.5(3) . . . . ?
N1 P1 O2 C2 52.2(3) . . . . ?
N1 P1 N2 P2 -10.49(13) . . . . ?
N1 P1 N2 C7 178.3(3) . . . . ?
N4 P3 O3 C23 61.6(2) . . . . ?
N4 P3 N3 P4 -11.61(13) . . . . ?
N4 P3 N3 C15 -179.7(3) . . . . ?
N4 P4 O4 C24 -61.3(2) . . . . ?
N4 P4 N3 P3 11.61(13) . . . . ?
N4 P4 N3 C15 179.3(3) . . . . ?
N2 P2 O1 C1 32.2(3) . . . . ?
N2 P2 N1 P1 -10.51(13) . . . . ?
N2 P2 N1 C11 -178.5(3) . . . . ?
N2 P1 O2 C2 -34.0(3) . . . . ?
N2 P1 N1 P2 10.49(13) . . . . ?
N2 P1 N1 C11 179.1(3) . . . . ?
C23 C28 C27 C26 -0.2(5) . . . . ?
C23 C24 C25 C26 -2.1(5) . . . . ?
C18 C15 N3 P3 130.1(3) . . . . ?
C18 C15 N3 P4 -33.8(4) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C28 C23 C24 O4 -173.5(3) . . . . ?
C28 C23 C24 C25 4.1(4) . . . . ?
C28 C27 C26 C25 2.3(5) . . . . ?
N3 P3 O3 C23 -24.6(2) . . . . ?
N3 P3 N4 P4 11.63(13) . . . . ?
N3 P3 N4 C19 177.1(3) . . . . ?
N3 P4 O4 C24 24.8(3) . . . . ?
N3 P4 N4 P3 -11.60(13) . . . . ?
N3 P4 N4 C19 -177.1(3) . . . . ?
C17 C15 N3 P3 -108.7(3) . . . . ?
C17 C15 N3 P4 87.4(3) . . . . ?
C16 C15 N3 P3 10.2(4) . . . . ?
C16 C15 N3 P4 -153.6(3) . . . . ?
C24 C23 C28 C27 -3.1(4) . . . . ?
C24 C25 C26 C27 -1.2(5) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C1 C6 C5 C4 -0.3(5) . . . . ?
C3 C2 C1 O1 -177.1(3) . . . . ?
C3 C2 C1 C6 1.5(4) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound-7
_database_code_depnum_ccdc_archive 'CCDC 1883220'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 Br4 Cu4 N4 O4 P4'
_chemical_formula_sum            'C28 H44 Br4 Cu4 N4 O4 P4'
_chemical_formula_weight         1198.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   15.3981(9)
_cell_length_b                   16.3342(10)
_cell_length_c                   17.8607(11)
_cell_angle_alpha                90
_cell_angle_beta                 113.0690(10)
_cell_angle_gamma                90
_cell_volume                     4133.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      29.3667
_cell_measurement_theta_min      2.2359
_shelx_estimated_absorpt_T_max   0.470
_shelx_estimated_absorpt_T_min   0.312
_exptl_absorpt_coefficient_mu    6.089
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   'fine-focus sealed tube'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.146
_exptl_special_details           
;
The diffraction data were obtained from 3 sets of 400 frames,
each of width 0.5° in ω, collected at φ = 0.00,
90.00 and 180.00° and 2 sets of 800 frames, each of
width 0.45° in φ, collected at ω = --30.00 and 210.00°.
The scan time was 10 sec/frame.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58368
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.758
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6369
_reflns_number_total             7277
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.827
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+11.7319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0782
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C28(H28), C27(H27), C26(H26), C25(H25)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.50350(3) 0.39203(2) 0.14836(2) 0.01803(9) Uani 1 1 d . . . . .
Br2 Br 0.44798(3) 0.17491(2) 0.20568(2) 0.02086(10) Uani 1 1 d . . . . .
Br3 Br 0.43571(3) 0.36119(2) 0.32977(2) 0.02075(10) Uani 1 1 d . . . . .
Br4 Br 0.25249(3) 0.33549(3) 0.11128(3) 0.02837(11) Uani 1 1 d . . . . .
Cu1 Cu 0.54573(3) 0.29591(3) 0.27374(3) 0.02029(12) Uani 1 1 d . . . . .
Cu3 Cu 0.37703(4) 0.43836(3) 0.19926(3) 0.02375(12) Uani 1 1 d . . . . .
Cu2 Cu 0.39443(3) 0.27620(3) 0.08964(3) 0.02146(12) Uani 1 1 d . . . . .
Cu4 Cu 0.32128(3) 0.25338(3) 0.23374(3) 0.02204(12) Uani 1 1 d . . . . .
P1 P 0.69833(7) 0.29306(6) 0.33838(6) 0.0152(2) Uani 1 1 d . . . . .
P2 P 0.84246(7) 0.26902(6) 0.46578(6) 0.0157(2) Uani 1 1 d . . . . .
P3 P 0.33793(7) 0.56745(6) 0.18112(6) 0.0186(2) Uani 1 1 d . . . . .
P4 P 0.26089(7) 0.69319(6) 0.20779(6) 0.0174(2) Uani 1 1 d . . . . .
O1 O 0.74413(18) 0.32793(18) 0.27681(16) 0.0222(6) Uani 1 1 d . . . . .
O2 O 0.92653(18) 0.29956(17) 0.43954(16) 0.0224(6) Uani 1 1 d . . . . .
O3 O 0.37148(19) 0.60046(16) 0.11094(17) 0.0236(6) Uani 1 1 d . . . . .
O4 O 0.2735(2) 0.75699(16) 0.14305(17) 0.0232(6) Uani 1 1 d . . . . .
N1 N 0.7702(2) 0.21452(19) 0.38534(19) 0.0173(7) Uani 1 1 d . . . . .
N2 N 0.7583(2) 0.34194(19) 0.42649(18) 0.0163(7) Uani 1 1 d . . . . .
N3 N 0.3654(2) 0.6439(2) 0.2506(2) 0.0213(7) Uani 1 1 d . . . . .
N4 N 0.2280(2) 0.60636(19) 0.15370(19) 0.0185(7) Uani 1 1 d . . . . .
C7 C 0.7729(3) 0.1276(2) 0.3623(2) 0.0245(9) Uani 1 1 d . . . . .
C8 C 0.8755(4) 0.1006(3) 0.3956(3) 0.0566(17) Uani 1 1 d . . . . .
H8A H 0.9114 0.1364 0.3742 0.085 Uiso 1 1 calc GR . . . .
H8B H 0.8794 0.0440 0.3791 0.085 Uiso 1 1 calc GR . . . .
H8C H 0.9018 0.1041 0.4552 0.085 Uiso 1 1 calc GR . . . .
C9 C 0.7168(6) 0.0787(3) 0.3984(4) 0.068(2) Uani 1 1 d . . . . .
H9A H 0.7413 0.0881 0.4573 0.102 Uiso 1 1 calc GR . . . .
H9B H 0.7219 0.0204 0.3878 0.102 Uiso 1 1 calc GR . . . .
H9C H 0.6505 0.0955 0.3738 0.102 Uiso 1 1 calc GR . . . .
C10 C 0.7309(3) 0.1211(3) 0.2699(3) 0.0321(10) Uani 1 1 d . . . . .
H10A H 0.6658 0.1414 0.2486 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.7314 0.0638 0.2540 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.7685 0.1540 0.2477 0.048 Uiso 1 1 calc GR . . . .
C11 C 0.7478(3) 0.4242(2) 0.4573(2) 0.0224(9) Uani 1 1 d . . . . .
C12 C 0.8456(3) 0.4612(3) 0.5023(3) 0.0345(11) Uani 1 1 d . . . . .
H12A H 0.8776 0.4667 0.4648 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.8826 0.4253 0.5476 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.8393 0.5152 0.5235 0.052 Uiso 1 1 calc GR . . . .
C13 C 0.6956(4) 0.4155(3) 0.5135(3) 0.0367(11) Uani 1 1 d . . . . .
H13A H 0.6900 0.4693 0.5355 0.055 Uiso 1 1 calc GR . . . .
H13B H 0.7307 0.3784 0.5583 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.6325 0.3931 0.4830 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.6913(3) 0.4770(3) 0.3843(3) 0.0320(10) Uani 1 1 d . . . . .
H14A H 0.7266 0.4835 0.3494 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.6804 0.5309 0.4030 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.6306 0.4506 0.3533 0.048 Uiso 1 1 calc GR . . . .
C2 C 0.9179(3) 0.3381(2) 0.3674(2) 0.0180(8) Uani 1 1 d . . . . .
C3 C 1.0042(3) 0.3680(3) 0.3713(3) 0.0247(9) Uani 1 1 d . . . . .
H3 H 1.0585 0.3610 0.4201 0.030 Uiso 1 1 calc R . . . .
C4 C 1.0132(3) 0.4070(3) 0.3070(3) 0.0387(12) Uani 1 1 d . . . . .
H4 H 1.0729 0.4273 0.3116 0.046 Uiso 1 1 calc R . . . .
C5 C 0.9348(3) 0.4169(3) 0.2354(3) 0.0390(12) Uani 1 1 d . . . . .
H5 H 0.9402 0.4435 0.1902 0.047 Uiso 1 1 calc R . . . .
C6 C 0.8492(3) 0.3879(3) 0.2303(3) 0.0246(9) Uani 1 1 d . . . . .
H6 H 0.7958 0.3943 0.1806 0.029 Uiso 1 1 calc R . . . .
C1 C 0.8378(3) 0.3495(2) 0.2952(2) 0.0166(8) Uani 1 1 d . . . . .
C15 C 0.4592(3) 0.6688(3) 0.3133(3) 0.0261(9) Uani 1 1 d . . . . .
C16 C 0.5321(3) 0.6690(3) 0.2759(3) 0.0382(12) Uani 1 1 d . . . . .
H16A H 0.5351 0.6145 0.2541 0.057 Uiso 1 1 calc GR . . . .
H16B H 0.5940 0.6832 0.3176 0.057 Uiso 1 1 calc GR . . . .
H16C H 0.5143 0.7093 0.2319 0.057 Uiso 1 1 calc GR . . . .
C17 C 0.4856(3) 0.6078(3) 0.3831(3) 0.0412(12) Uani 1 1 d . . . . .
H17A H 0.4385 0.6098 0.4074 0.062 Uiso 1 1 calc GR . . . .
H17B H 0.5478 0.6218 0.4245 0.062 Uiso 1 1 calc GR . . . .
H17C H 0.4875 0.5525 0.3625 0.062 Uiso 1 1 calc GR . . . .
C18 C 0.4495(4) 0.7540(3) 0.3433(4) 0.0519(15) Uani 1 1 d . . . . .
H18A H 0.4293 0.7923 0.2974 0.078 Uiso 1 1 calc GR . . . .
H18B H 0.5105 0.7716 0.3842 0.078 Uiso 1 1 calc GR . . . .
H18C H 0.4025 0.7531 0.3676 0.078 Uiso 1 1 calc GR . . . .
C19 C 0.1350(3) 0.5732(2) 0.1003(2) 0.0226(9) Uani 1 1 d . . . . .
C20 C 0.1065(3) 0.5083(3) 0.1488(3) 0.0291(10) Uani 1 1 d . . . . .
H20A H 0.1543 0.4650 0.1663 0.044 Uiso 1 1 calc GR . . . .
H20B H 0.0453 0.4847 0.1143 0.044 Uiso 1 1 calc GR . . . .
H20C H 0.1016 0.5339 0.1966 0.044 Uiso 1 1 calc GR . . . .
C21 C 0.0634(3) 0.6432(3) 0.0744(3) 0.0281(10) Uani 1 1 d . . . . .
H21A H 0.0577 0.6670 0.1227 0.042 Uiso 1 1 calc GR . . . .
H21B H 0.0019 0.6222 0.0376 0.042 Uiso 1 1 calc GR . . . .
H21C H 0.0847 0.6854 0.0464 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.1447(3) 0.5357(3) 0.0261(3) 0.0286(10) Uani 1 1 d . . . . .
H22A H 0.1627 0.5784 -0.0037 0.043 Uiso 1 1 calc GR . . . .
H22B H 0.0843 0.5115 -0.0094 0.043 Uiso 1 1 calc GR . . . .
H22C H 0.1934 0.4932 0.0436 0.043 Uiso 1 1 calc GR . . . .
C23 C 0.3406(3) 0.6694(2) 0.0622(2) 0.0200(8) Uani 1 1 d . . . . .
C28 C 0.3604(3) 0.6666(3) -0.0076(2) 0.0230(9) Uani 1 1 d . . . . .
H28 H 0.3923 0.6203 -0.0165 0.028 Uiso 1 1 calc R . . . .
C27 C 0.3349(3) 0.7292(3) -0.0640(2) 0.0268(10) Uani 1 1 d . . . . .
H27 H 0.3508 0.7265 -0.1103 0.032 Uiso 1 1 calc R . . . .
C26 C 0.2860(3) 0.7957(3) -0.0526(2) 0.0266(9) Uani 1 1 d . . . . .
H26 H 0.2662 0.8384 -0.0919 0.032 Uiso 1 1 calc R . . . .
C25 C 0.2660(3) 0.7998(2) 0.0166(2) 0.0228(9) Uani 1 1 d . . . . .
H25 H 0.2322 0.8456 0.0241 0.027 Uiso 1 1 calc R . . . .
C24 C 0.2942(3) 0.7388(2) 0.0752(2) 0.0189(8) 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
Br1 Cu1 2.6003(6) . ?
Br1 Cu3 2.5650(6) . ?
Br1 Cu2 2.4738(6) . ?
Br2 Cu1 2.4931(6) . ?
Br2 Cu2 2.5246(6) . ?
Br2 Cu4 2.5428(6) . ?
Br3 Cu1 2.5173(6) . ?
Br3 Cu3 2.4874(6) . ?
Br3 Cu4 2.6037(6) . ?
Br4 Cu3 2.5708(7) . ?
Br4 Cu2 2.5547(7) . ?
Br4 Cu4 2.4269(6) . ?
Cu1 P1 2.1750(10) . ?
Cu3 P3 2.1819(11) . ?
Cu2 P2 2.1662(10) 4_565 ?
Cu4 P4 2.1664(11) 2_545 ?
P1 O1 1.624(3) . ?
P1 N1 1.687(3) . ?
P1 N2 1.682(3) . ?
P2 Cu2 2.1662(10) 4_666 ?
P2 O2 1.619(3) . ?
P2 N1 1.686(3) . ?
P2 N2 1.696(3) . ?
P3 O3 1.624(3) . ?
P3 N3 1.693(3) . ?
P3 N4 1.691(3) . ?
P4 Cu4 2.1664(11) 2 ?
P4 O4 1.624(3) . ?
P4 N3 1.691(3) . ?
P4 N4 1.679(3) . ?
O1 C1 1.393(4) . ?
O2 C2 1.392(5) . ?
O3 C23 1.388(5) . ?
O4 C24 1.401(5) . ?
N1 C7 1.483(5) . ?
N2 C11 1.485(5) . ?
N3 C15 1.496(5) . ?
N4 C19 1.478(5) . ?
C7 C8 1.519(7) . ?
C7 C9 1.496(7) . ?
C7 C10 1.521(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.526(6) . ?
C11 C13 1.519(6) . ?
C11 C14 1.520(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C2 C3 1.392(5) . ?
C2 C1 1.404(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.369(6) . ?
C6 H6 0.9500 . ?
C6 C1 1.390(5) . ?
C15 C16 1.514(6) . ?
C15 C17 1.522(7) . ?
C15 C18 1.519(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.537(6) . ?
C19 C21 1.529(6) . ?
C19 C22 1.519(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.395(6) . ?
C23 C24 1.407(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.380(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.383(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.389(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.385(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu3 Br1 Cu1 80.865(19) . . ?
Cu2 Br1 Cu1 78.608(19) . . ?
Cu2 Br1 Cu3 83.82(2) . . ?
Cu1 Br2 Cu2 79.708(19) . . ?
Cu1 Br2 Cu4 82.39(2) . . ?
Cu2 Br2 Cu4 78.609(19) . . ?
Cu1 Br3 Cu4 80.720(19) . . ?
Cu3 Br3 Cu1 84.04(2) . . ?
Cu3 Br3 Cu4 79.743(19) . . ?
Cu2 Br4 Cu3 82.11(2) . . ?
Cu4 Br4 Cu3 81.53(2) . . ?
Cu4 Br4 Cu2 80.19(2) . . ?
Br2 Cu1 Br1 99.16(2) . . ?
Br2 Cu1 Br3 99.08(2) . . ?
Br3 Cu1 Br1 96.11(2) . . ?
P1 Cu1 Br1 108.88(3) . . ?
P1 Cu1 Br2 124.20(3) . . ?
P1 Cu1 Br3 123.60(3) . . ?
Br1 Cu3 Br4 94.51(2) . . ?
Br3 Cu3 Br1 97.77(2) . . ?
Br3 Cu3 Br4 98.72(2) . . ?
P3 Cu3 Br1 115.86(3) . . ?
P3 Cu3 Br3 127.35(4) . . ?
P3 Cu3 Br4 116.39(3) . . ?
Br1 Cu2 Br2 101.77(2) . . ?
Br1 Cu2 Br4 97.17(2) . . ?
Br2 Cu2 Br4 98.50(2) . . ?
P2 Cu2 Br1 127.70(4) 4_565 . ?
P2 Cu2 Br2 119.08(3) 4_565 . ?
P2 Cu2 Br4 106.75(3) 4_565 . ?
Br2 Cu4 Br3 95.59(2) . . ?
Br4 Cu4 Br2 101.45(2) . . ?
Br4 Cu4 Br3 99.42(2) . . ?
P4 Cu4 Br2 120.29(4) 2_545 . ?
P4 Cu4 Br3 111.20(3) 2_545 . ?
P4 Cu4 Br4 123.65(3) 2_545 . ?
O1 P1 Cu1 107.37(10) . . ?
O1 P1 N1 103.26(16) . . ?
O1 P1 N2 104.00(15) . . ?
N1 P1 Cu1 129.91(12) . . ?
N2 P1 Cu1 124.73(12) . . ?
N2 P1 N1 83.28(15) . . ?
O2 P2 Cu2 112.55(10) . 4_666 ?
O2 P2 N1 104.60(15) . . ?
O2 P2 N2 103.39(15) . . ?
N1 P2 Cu2 123.13(12) . 4_666 ?
N1 P2 N2 82.88(15) . . ?
N2 P2 Cu2 125.35(12) . 4_666 ?
O3 P3 Cu3 106.43(10) . . ?
O3 P3 N3 104.90(16) . . ?
O3 P3 N4 103.70(15) . . ?
N3 P3 Cu3 128.95(13) . . ?
N4 P3 Cu3 126.37(12) . . ?
N4 P3 N3 82.51(16) . . ?
O4 P4 Cu4 107.90(11) . 2 ?
O4 P4 N3 105.64(16) . . ?
O4 P4 N4 103.05(16) . . ?
N3 P4 Cu4 129.08(13) . 2 ?
N4 P4 Cu4 124.00(12) . 2 ?
N4 P4 N3 82.94(16) . . ?
C1 O1 P1 127.8(2) . . ?
C2 O2 P2 127.6(2) . . ?
C23 O3 P3 128.3(2) . . ?
C24 O4 P4 127.7(2) . . ?
P2 N1 P1 96.17(16) . . ?
C7 N1 P1 132.4(3) . . ?
C7 N1 P2 131.4(3) . . ?
P1 N2 P2 95.98(16) . . ?
C11 N2 P1 132.6(3) . . ?
C11 N2 P2 131.2(2) . . ?
P4 N3 P3 95.70(17) . . ?
C15 N3 P3 129.8(3) . . ?
C15 N3 P4 132.6(3) . . ?
P4 N4 P3 96.24(17) . . ?
C19 N4 P3 131.0(3) . . ?
C19 N4 P4 132.7(3) . . ?
N1 C7 C8 107.9(4) . . ?
N1 C7 C9 107.9(4) . . ?
N1 C7 C10 108.8(3) . . ?
C8 C7 C10 109.9(4) . . ?
C9 C7 C8 111.3(5) . . ?
C9 C7 C10 111.0(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 108.9(3) . . ?
N2 C11 C13 108.8(3) . . ?
N2 C11 C14 107.7(3) . . ?
C13 C11 C12 110.9(4) . . ?
C13 C11 C14 110.3(4) . . ?
C14 C11 C12 110.0(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C2 C3 111.7(3) . . ?
O2 C2 C1 129.9(3) . . ?
C3 C2 C1 118.5(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C1 122.2(4) . . ?
C1 C6 H6 118.9 . . ?
O1 C1 C2 129.7(3) . . ?
C6 C1 O1 112.0(3) . . ?
C6 C1 C2 118.3(3) . . ?
N3 C15 C16 109.5(3) . . ?
N3 C15 C17 107.7(4) . . ?
N3 C15 C18 108.3(3) . . ?
C16 C15 C17 110.9(4) . . ?
C16 C15 C18 110.3(4) . . ?
C18 C15 C17 110.1(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C20 107.9(3) . . ?
N4 C19 C21 108.8(3) . . ?
N4 C19 C22 108.0(3) . . ?
C21 C19 C20 110.8(3) . . ?
C22 C19 C20 111.2(3) . . ?
C22 C19 C21 110.1(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 C28 113.1(3) . . ?
O3 C23 C24 128.4(4) . . ?
C28 C23 C24 118.4(4) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 C23 122.0(4) . . ?
C27 C28 H28 119.0 . . ?
C28 C27 H27 120.3 . . ?
C28 C27 C26 119.3(4) . . ?
C26 C27 H27 120.3 . . ?
C27 C26 H26 120.2 . . ?
C27 C26 C25 119.5(4) . . ?
C25 C26 H26 120.2 . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.6(4) . . ?
C24 C25 H25 119.2 . . ?
O4 C24 C23 128.0(3) . . ?
C25 C24 O4 112.9(3) . . ?
C25 C24 C23 119.0(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound-4
_database_code_depnum_ccdc_archive 'CCDC 1883217'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H50 Br2 Cu2 N6 O4 P4'
_chemical_formula_sum            'C32 H50 Br2 Cu2 N6 O4 P4'
_chemical_formula_weight         993.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.22027(18)
_cell_length_b                   12.2451(2)
_cell_length_c                   18.8242(3)
_cell_angle_alpha                86.8260(14)
_cell_angle_beta                 79.3340(16)
_cell_angle_gamma                84.3383(15)
_cell_volume                     2076.91(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23355
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.1090
_cell_measurement_theta_min      2.0150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69950
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.967
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  19.00   0.50   12.00    --  -20.00 -72.00-180.00  258
  2  ω   -110.00  16.00   0.50   12.00    --  -20.00   0.00  36.00  252
  3  ω    -87.00   9.00   0.50   12.00    --  -20.00 -72.00  36.00  192
  4  ω    -44.00  -1.00   0.50   12.00    --  -20.00  72.00 -36.00   86
  5  ω    -59.00 -28.50   0.50   12.00    --  -20.00  72.00-180.00   61
  6  ω   -110.00  25.00   0.50   12.00    --  -20.00   0.00 108.00  270
  7  ω   -110.00  10.00   0.50   12.00    --  -20.00 -72.00 108.00  240
  8  ω    -69.00  19.00   0.50   12.00    --  -20.00 -72.00-108.00  176
  9  ω    -42.50  -8.00   0.50   12.00    --  -20.00  72.00  36.00   69
 10  ω    -59.00 -28.50   0.50   12.00    --  -20.00  72.00-108.00   61
 11  ω    -59.00 -28.50   0.50   12.00    --  -20.00  72.00 108.00   61
 12  ω   -110.00  39.00   0.50   12.00    --  -20.00   0.00 -36.00  298
 13  ω    -78.00 -47.50   0.50   12.00    --  -20.00 -72.00 -36.00   61
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6389
_reflns_number_total             7296
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+1.7255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C4(H4), C20(H20), C5(H5), C22(H22), C3(H3), C21(H21), C2(H2)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C16(H16A,H16B,
 H16C), C12(H12A,H12B,H12C), C28(H28A,H28B,H28C), C8(H8A,H8B,H8C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C13(H13A,H13B,H13C), C32(H32A,H32B,H32C),
 C14(H14A,H14B,H14C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.38980(4) 1.15059(3) 0.37258(2) 0.02978(10) Uani 1 1 d . . . . .
Cu1 Cu 0.21417(4) 1.08777(3) 0.30635(2) 0.01702(10) Uani 1 1 d . . . . .
Cu2 Cu 0.16266(4) 0.59449(3) 0.30467(2) 0.01745(10) Uani 1 1 d . . . . .
Br2 Br -0.04046(4) 0.69931(3) 0.37896(2) 0.03295(11) Uani 1 1 d . . . . .
P2 P 0.27609(9) 0.73279(6) 0.24345(4) 0.01565(17) Uani 1 1 d . . . . .
P3 P 0.11318(8) 0.44867(6) 0.25044(4) 0.01576(17) Uani 1 1 d . . . . .
P4 P 0.13779(8) 0.24269(6) 0.25012(4) 0.01539(17) Uani 1 1 d . . . . .
P1 P 0.29507(8) 0.93566(6) 0.24522(4) 0.01545(17) Uani 1 1 d . . . . .
O4 O 0.0687(2) 0.22102(16) 0.17805(11) 0.0218(5) Uani 1 1 d . . . . .
O1 O 0.4134(2) 0.95722(16) 0.17095(12) 0.0225(5) Uani 1 1 d . . . . .
O3 O 0.0380(2) 0.48133(16) 0.17919(12) 0.0218(5) Uani 1 1 d . . . . .
O2 O 0.3909(2) 0.70092(17) 0.16838(12) 0.0245(5) Uani 1 1 d . . . . .
N3 N 0.0183(3) 0.34387(19) 0.29025(14) 0.0168(5) Uani 1 1 d . . . . .
N2 N 0.3694(3) 0.81875(19) 0.28096(13) 0.0166(5) Uani 1 1 d . . . . .
N1 N 0.1806(3) 0.85043(19) 0.22102(13) 0.0170(5) Uani 1 1 d . . . . .
N4 N 0.2452(3) 0.34631(19) 0.22305(13) 0.0168(5) Uani 1 1 d . . . . .
N5 N 0.0465(3) 1.0297(2) 0.38130(15) 0.0260(6) Uani 1 1 d . . . . .
N6 N 0.2654(3) 0.5135(2) 0.38197(15) 0.0277(6) Uani 1 1 d . . . . .
C23 C -0.0802(4) 0.2463(3) 0.09131(17) 0.0237(7) Uani 1 1 d . . . . .
H23 H -0.0744 0.1684 0.0917 0.028 Uiso 1 1 calc R . . . .
C25 C -0.1242(3) 0.3399(2) 0.34197(18) 0.0214(7) Uani 1 1 d . . . . .
C19 C -0.0216(3) 0.4122(2) 0.13814(16) 0.0190(7) Uani 1 1 d . . . . .
C18 C 0.3520(4) 0.3869(3) 0.48387(19) 0.0327(8) Uani 1 1 d . . . . .
H18A H 0.3843 0.3135 0.4655 0.049 Uiso 1 1 calc GR . . . .
H18B H 0.2696 0.3822 0.5247 0.049 Uiso 1 1 calc GR . . . .
H18C H 0.4347 0.4171 0.4999 0.049 Uiso 1 1 calc GR . . . .
C17 C 0.3039(4) 0.4581(3) 0.42679(18) 0.0262(7) Uani 1 1 d . . . . .
C15 C -0.0581(4) 0.9983(3) 0.41455(17) 0.0238(7) Uani 1 1 d . . . . .
C24 C -0.0087(3) 0.2962(2) 0.13796(17) 0.0193(7) Uani 1 1 d . . . . .
C4 C 0.7165(4) 0.7507(3) 0.03513(18) 0.0277(8) Uani 1 1 d . . . . .
H4 H 0.7893 0.7064 0.0042 0.033 Uiso 1 1 calc R . . . .
C26 C -0.2202(4) 0.4466(3) 0.3319(2) 0.0307(8) Uani 1 1 d . . . . .
H26A H -0.1700 0.5089 0.3427 0.046 Uiso 1 1 calc GR . . . .
H26B H -0.3159 0.4449 0.3646 0.046 Uiso 1 1 calc GR . . . .
H26C H -0.2362 0.4545 0.2817 0.046 Uiso 1 1 calc GR . . . .
C20 C -0.1029(3) 0.4711(3) 0.09071(17) 0.0241(7) Uani 1 1 d . . . . .
H20 H -0.1122 0.5490 0.0907 0.029 Uiso 1 1 calc R . . . .
C27 C -0.0921(4) 0.3282(3) 0.41842(19) 0.0375(9) Uani 1 1 d . . . . .
H27A H -0.0228 0.2632 0.4227 0.056 Uiso 1 1 calc GR . . . .
H27B H -0.1846 0.3203 0.4528 0.056 Uiso 1 1 calc GR . . . .
H27C H -0.0480 0.3937 0.4292 0.056 Uiso 1 1 calc GR . . . .
C5 C 0.6030(4) 0.7031(3) 0.08097(17) 0.0248(7) Uani 1 1 d . . . . .
H5 H 0.5981 0.6261 0.0803 0.030 Uiso 1 1 calc R . . . .
C29 C 0.3957(3) 0.3492(2) 0.17712(17) 0.0191(7) Uani 1 1 d . . . . .
C22 C -0.1590(4) 0.3056(3) 0.04470(18) 0.0289(8) Uani 1 1 d . . . . .
H22 H -0.2058 0.2689 0.0132 0.035 Uiso 1 1 calc R . . . .
C16 C -0.1951(4) 0.9617(3) 0.45614(19) 0.0355(9) Uani 1 1 d . . . . .
H16A H -0.2798 1.0025 0.4391 0.053 Uiso 1 1 calc GR . . . .
H16B H -0.2002 0.9750 0.5075 0.053 Uiso 1 1 calc GR . . . .
H16C H -0.1976 0.8831 0.4499 0.053 Uiso 1 1 calc GR . . . .
C3 C 0.7239(4) 0.8621(3) 0.03437(18) 0.0290(8) Uani 1 1 d . . . . .
H3 H 0.8003 0.8957 0.0022 0.035 Uiso 1 1 calc R . . . .
C11 C 0.4838(3) 0.7986(3) 0.32786(17) 0.0210(7) Uani 1 1 d . . . . .
C12 C 0.4090(4) 0.8118(3) 0.40600(18) 0.0354(9) Uani 1 1 d . . . . .
H12A H 0.3603 0.8863 0.4121 0.053 Uiso 1 1 calc GR . . . .
H12B H 0.4833 0.7990 0.4373 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.3350 0.7585 0.4191 0.053 Uiso 1 1 calc GR . . . .
C28 C -0.2015(4) 0.2434(3) 0.3239(2) 0.0301(8) Uani 1 1 d . . . . .
H28A H -0.2227 0.2545 0.2748 0.045 Uiso 1 1 calc GR . . . .
H28B H -0.2944 0.2381 0.3584 0.045 Uiso 1 1 calc GR . . . .
H28C H -0.1370 0.1753 0.3270 0.045 Uiso 1 1 calc GR . . . .
C8 C -0.0549(4) 0.9540(3) 0.2141(2) 0.0314(8) Uani 1 1 d . . . . .
H8A H -0.0982 0.9230 0.2615 0.047 Uiso 1 1 calc GR . . . .
H8B H -0.1325 0.9706 0.1848 0.047 Uiso 1 1 calc GR . . . .
H8C H -0.0109 1.0216 0.2205 0.047 Uiso 1 1 calc GR . . . .
C6 C 0.4958(3) 0.7646(2) 0.12807(16) 0.0202(7) Uani 1 1 d . . . . .
C30 C 0.3827(4) 0.4219(3) 0.10930(17) 0.0261(7) Uani 1 1 d . . . . .
H30A H 0.3124 0.3933 0.0834 0.039 Uiso 1 1 calc GR . . . .
H30B H 0.4800 0.4217 0.0777 0.039 Uiso 1 1 calc GR . . . .
H30C H 0.3474 0.4971 0.1233 0.039 Uiso 1 1 calc GR . . . .
C21 C -0.1700(4) 0.4194(3) 0.04397(18) 0.0291(8) Uani 1 1 d . . . . .
H21 H -0.2232 0.4614 0.0116 0.035 Uiso 1 1 calc R . . . .
C7 C 0.0639(4) 0.8718(3) 0.17606(17) 0.0225(7) Uani 1 1 d . . . . .
C31 C 0.4970(4) 0.3962(3) 0.22052(18) 0.0262(7) Uani 1 1 d . . . . .
H31A H 0.4572 0.4707 0.2343 0.039 Uiso 1 1 calc GR . . . .
H31B H 0.5962 0.3984 0.1910 0.039 Uiso 1 1 calc GR . . . .
H31C H 0.5030 0.3497 0.2642 0.039 Uiso 1 1 calc GR . . . .
C2 C 0.6191(4) 0.9250(3) 0.08081(17) 0.0248(7) Uani 1 1 d . . . . .
H2 H 0.6250 1.0020 0.0803 0.030 Uiso 1 1 calc R . . . .
C13 C 0.5988(4) 0.8801(3) 0.3047(2) 0.0327(8) Uani 1 1 d . . . . .
H13A H 0.6415 0.8719 0.2534 0.049 Uiso 1 1 calc GR . . . .
H13B H 0.6773 0.8660 0.3336 0.049 Uiso 1 1 calc GR . . . .
H13C H 0.5519 0.9549 0.3122 0.049 Uiso 1 1 calc GR . . . .
C1 C 0.5046(3) 0.8789(2) 0.12846(16) 0.0197(7) Uani 1 1 d . . . . .
C32 C 0.4530(4) 0.2320(3) 0.1568(2) 0.0300(8) Uani 1 1 d . . . . .
H32A H 0.4576 0.1863 0.2009 0.045 Uiso 1 1 calc GR . . . .
H32B H 0.5523 0.2317 0.1271 0.045 Uiso 1 1 calc GR . . . .
H32C H 0.3860 0.2026 0.1293 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.5587(4) 0.6825(3) 0.3155(2) 0.0325(8) Uani 1 1 d . . . . .
H14A H 0.4863 0.6290 0.3321 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.6403 0.6699 0.3426 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.5977 0.6743 0.2638 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.1306(4) 0.9196(3) 0.10212(19) 0.0367(9) Uani 1 1 d . . . . .
H10A H 0.1691 0.9897 0.1080 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.0540 0.9316 0.0720 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.2115 0.8683 0.0788 0.055 Uiso 1 1 calc GR . . . .
C9 C -0.0008(4) 0.7637(3) 0.1685(2) 0.0355(9) Uani 1 1 d . . . . .
H9A H 0.0773 0.7113 0.1441 0.053 Uiso 1 1 calc GR . . . .
H9B H -0.0801 0.7770 0.1401 0.053 Uiso 1 1 calc GR . . . .
H9C H -0.0410 0.7335 0.2167 0.053 Uiso 1 1 calc GR . . . .


_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
Br1 Cu1 2.4223(5) . ?
Cu1 P4 2.2372(8) 1_565 ?
Cu1 P1 2.2351(8) . ?
Cu1 N5 2.046(3) . ?
Cu2 Br2 2.4220(5) . ?
Cu2 P2 2.2310(8) . ?
Cu2 P3 2.2301(8) . ?
Cu2 N6 2.040(3) . ?
P2 P1 2.5100(10) . ?
P2 O2 1.642(2) . ?
P2 N2 1.683(3) . ?
P2 N1 1.688(2) . ?
P3 P4 2.5103(10) . ?
P3 O3 1.634(2) . ?
P3 N3 1.687(2) . ?
P3 N4 1.690(2) . ?
P4 Cu1 2.2372(8) 1_545 ?
P4 O4 1.646(2) . ?
P4 N3 1.687(2) . ?
P4 N4 1.685(2) . ?
P1 O1 1.633(2) . ?
P1 N2 1.686(2) . ?
P1 N1 1.691(3) . ?
O4 C24 1.385(4) . ?
O1 C1 1.394(4) . ?
O3 C19 1.392(4) . ?
O2 C6 1.390(4) . ?
N3 C25 1.487(4) . ?
N2 C11 1.491(4) . ?
N1 C7 1.483(4) . ?
N4 C29 1.496(4) . ?
N5 C15 1.137(4) . ?
N6 C17 1.139(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(4) . ?
C23 C22 1.374(5) . ?
C25 C26 1.527(4) . ?
C25 C27 1.519(5) . ?
C25 C28 1.523(5) . ?
C19 C24 1.414(4) . ?
C19 C20 1.396(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C17 1.452(5) . ?
C15 C16 1.455(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(5) . ?
C4 C3 1.372(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.377(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.390(4) . ?
C29 C30 1.531(4) . ?
C29 C31 1.521(5) . ?
C29 C32 1.524(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.387(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.380(5) . ?
C11 C12 1.515(5) . ?
C11 C13 1.516(5) . ?
C11 C14 1.528(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.516(5) . ?
C6 C1 1.410(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 H21 0.9500 . ?
C7 C10 1.524(5) . ?
C7 C9 1.528(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C1 1.396(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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
P4 Cu1 Br1 102.20(3) 1_565 . ?
P1 Cu1 Br1 114.57(3) . . ?
P1 Cu1 P4 121.05(3) . 1_565 ?
N5 Cu1 Br1 106.97(8) . . ?
N5 Cu1 P4 111.61(8) . 1_565 ?
N5 Cu1 P1 100.02(8) . . ?
P2 Cu2 Br2 99.13(2) . . ?
P3 Cu2 Br2 118.39(3) . . ?
P3 Cu2 P2 122.41(3) . . ?
N6 Cu2 Br2 100.98(8) . . ?
N6 Cu2 P2 116.48(9) . . ?
N6 Cu2 P3 98.34(8) . . ?
Cu2 P2 P1 142.64(4) . . ?
O2 P2 Cu2 115.98(8) . . ?
O2 P2 P1 101.38(8) . . ?
O2 P2 N2 102.65(12) . . ?
O2 P2 N1 103.98(12) . . ?
N2 P2 Cu2 123.51(9) . . ?
N2 P2 P1 41.88(8) . . ?
N2 P2 N1 83.10(12) . . ?
N1 P2 Cu2 121.75(10) . . ?
N1 P2 P1 42.06(9) . . ?
Cu2 P3 P4 144.91(4) . . ?
O3 P3 Cu2 113.10(8) . . ?
O3 P3 P4 101.89(8) . . ?
O3 P3 N3 103.12(12) . . ?
O3 P3 N4 104.13(12) . . ?
N3 P3 Cu2 126.49(9) . . ?
N3 P3 P4 41.92(8) . . ?
N3 P3 N4 82.97(12) . . ?
N4 P3 Cu2 121.81(10) . . ?
N4 P3 P4 41.87(9) . . ?
Cu1 P4 P3 145.29(4) 1_545 . ?
O4 P4 Cu1 113.28(8) . 1_545 ?
O4 P4 P3 101.43(8) . . ?
O4 P4 N3 102.86(12) . . ?
O4 P4 N4 103.72(12) . . ?
N3 P4 Cu1 124.88(9) . 1_545 ?
N3 P4 P3 41.92(8) . . ?
N4 P4 Cu1 123.69(9) . 1_545 ?
N4 P4 P3 42.02(8) . . ?
N4 P4 N3 83.12(12) . . ?
Cu1 P1 P2 144.70(4) . . ?
O1 P1 Cu1 113.44(8) . . ?
O1 P1 P2 101.85(8) . . ?
O1 P1 N2 103.18(12) . . ?
O1 P1 N1 104.15(12) . . ?
N2 P1 Cu1 124.62(9) . . ?
N2 P1 P2 41.80(9) . . ?
N2 P1 N1 82.94(12) . . ?
N1 P1 Cu1 123.27(9) . . ?
N1 P1 P2 41.97(8) . . ?
C24 O4 P4 128.04(19) . . ?
C1 O1 P1 127.46(19) . . ?
C19 O3 P3 127.87(18) . . ?
C6 O2 P2 127.52(19) . . ?
P4 N3 P3 96.16(13) . . ?
C25 N3 P3 132.7(2) . . ?
C25 N3 P4 131.1(2) . . ?
P2 N2 P1 96.32(13) . . ?
C11 N2 P2 132.1(2) . . ?
C11 N2 P1 131.6(2) . . ?
P2 N1 P1 95.96(13) . . ?
C7 N1 P2 131.4(2) . . ?
C7 N1 P1 130.6(2) . . ?
P4 N4 P3 96.12(13) . . ?
C29 N4 P3 130.9(2) . . ?
C29 N4 P4 131.98(19) . . ?
C15 N5 Cu1 169.7(3) . . ?
C17 N6 Cu2 168.9(3) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C22 C23 C24 122.4(3) . . ?
N3 C25 C26 108.1(2) . . ?
N3 C25 C27 108.8(3) . . ?
N3 C25 C28 108.3(3) . . ?
C27 C25 C26 110.5(3) . . ?
C27 C25 C28 111.7(3) . . ?
C28 C25 C26 109.3(3) . . ?
O3 C19 C24 129.5(3) . . ?
O3 C19 C20 111.9(3) . . ?
C20 C19 C24 118.7(3) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
N6 C17 C18 179.5(4) . . ?
N5 C15 C16 177.9(4) . . ?
O4 C24 C23 112.7(3) . . ?
O4 C24 C19 129.1(3) . . ?
C23 C24 C19 118.2(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20 119.0 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
N4 C29 C30 108.8(2) . . ?
N4 C29 C31 108.7(2) . . ?
N4 C29 C32 108.0(2) . . ?
C31 C29 C30 110.3(3) . . ?
C31 C29 C32 110.5(3) . . ?
C32 C29 C30 110.6(3) . . ?
C23 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C3 H3 120.4 . . ?
C4 C3 C2 119.3(3) . . ?
C2 C3 H3 120.4 . . ?
N2 C11 C12 108.8(3) . . ?
N2 C11 C13 108.3(2) . . ?
N2 C11 C14 108.2(3) . . ?
C12 C11 C13 111.5(3) . . ?
C12 C11 C14 111.3(3) . . ?
C13 C11 C14 108.7(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
O2 C6 C5 112.6(3) . . ?
O2 C6 C1 129.1(3) . . ?
C5 C6 C1 118.3(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
N1 C7 C8 108.0(3) . . ?
N1 C7 C10 109.5(3) . . ?
N1 C7 C9 108.6(2) . . ?
C8 C7 C10 109.5(3) . . ?
C8 C7 C9 110.4(3) . . ?
C10 C7 C9 110.8(3) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C2 H2 119.0 . . ?
C3 C2 C1 122.1(3) . . ?
C1 C2 H2 119.0 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C1 C6 129.3(3) . . ?
O1 C1 C2 112.3(3) . . ?
C2 C1 C6 118.5(3) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
Cu1 P4 O4 C24 168.9(2) 1_545 . . . ?
Cu1 P4 N3 P3 136.35(8) 1_545 . . . ?
Cu1 P4 N3 C25 -44.9(3) 1_545 . . . ?
Cu1 P4 N4 P3 -137.40(8) 1_545 . . . ?
Cu1 P4 N4 C29 53.5(3) 1_545 . . . ?
Cu1 P1 O1 C1 166.8(2) . . . . ?
Cu1 P1 N2 P2 135.71(8) . . . . ?
Cu1 P1 N2 C11 -46.3(3) . . . . ?
Cu1 P1 N1 P2 -136.90(8) . . . . ?
Cu1 P1 N1 C7 58.6(3) . . . . ?
Cu2 P2 O2 C6 -166.3(2) . . . . ?
Cu2 P2 N2 P1 -133.59(8) . . . . ?
Cu2 P2 N2 C11 48.4(3) . . . . ?
Cu2 P2 N1 P1 135.19(8) . . . . ?
Cu2 P2 N1 C7 -60.5(3) . . . . ?
Cu2 P3 O3 C19 -172.0(2) . . . . ?
Cu2 P3 N3 P4 -134.39(8) . . . . ?
Cu2 P3 N3 C25 46.9(3) . . . . ?
Cu2 P3 N4 P4 138.64(8) . . . . ?
Cu2 P3 N4 C29 -52.1(3) . . . . ?
P2 P1 O1 C1 -13.6(3) . . . . ?
P2 P1 N2 C11 178.0(3) . . . . ?
P2 P1 N1 C7 -164.5(3) . . . . ?
P2 O2 C6 C5 161.9(2) . . . . ?
P2 O2 C6 C1 -19.2(5) . . . . ?
P2 N2 C11 C12 -97.8(3) . . . . ?
P2 N2 C11 C13 140.9(3) . . . . ?
P2 N2 C11 C14 23.2(4) . . . . ?
P2 N1 C7 C8 137.7(3) . . . . ?
P2 N1 C7 C10 -103.1(3) . . . . ?
P2 N1 C7 C9 18.0(4) . . . . ?
P3 P4 O4 C24 -11.4(3) . . . . ?
P3 P4 N3 C25 178.7(3) . . . . ?
P3 P4 N4 C29 -169.1(3) . . . . ?
P3 O3 C19 C24 -13.2(5) . . . . ?
P3 O3 C19 C20 167.7(2) . . . . ?
P3 N3 C25 C26 26.2(4) . . . . ?
P3 N3 C25 C27 -93.8(3) . . . . ?
P3 N3 C25 C28 144.6(3) . . . . ?
P3 N4 C29 C30 -48.0(4) . . . . ?
P3 N4 C29 C31 72.0(3) . . . . ?
P3 N4 C29 C32 -168.1(2) . . . . ?
P4 P3 O3 C19 10.7(2) . . . . ?
P4 P3 N3 C25 -178.7(4) . . . . ?
P4 P3 N4 C29 169.3(3) . . . . ?
P4 O4 C24 C23 -165.9(2) . . . . ?
P4 O4 C24 C19 14.9(5) . . . . ?
P4 N3 C25 C26 -152.0(2) . . . . ?
P4 N3 C25 C27 87.9(3) . . . . ?
P4 N3 C25 C28 -33.7(4) . . . . ?
P4 N4 C29 C30 117.5(3) . . . . ?
P4 N4 C29 C31 -122.4(3) . . . . ?
P4 N4 C29 C32 -2.6(4) . . . . ?
P1 P2 O2 C6 14.2(3) . . . . ?
P1 P2 N2 C11 -178.0(3) . . . . ?
P1 P2 N1 C7 164.3(3) . . . . ?
P1 O1 C1 C6 16.1(5) . . . . ?
P1 O1 C1 C2 -163.7(2) . . . . ?
P1 N2 C11 C12 84.9(3) . . . . ?
P1 N2 C11 C13 -36.4(4) . . . . ?
P1 N2 C11 C14 -154.1(2) . . . . ?
P1 N1 C7 C8 -63.0(4) . . . . ?
P1 N1 C7 C10 56.2(4) . . . . ?
P1 N1 C7 C9 177.3(2) . . . . ?
O4 P4 N3 P3 -92.86(13) . . . . ?
O4 P4 N3 C25 85.8(3) . . . . ?
O4 P4 N4 P3 91.93(13) . . . . ?
O4 P4 N4 C29 -77.2(3) . . . . ?
O1 P1 N2 P2 -93.13(13) . . . . ?
O1 P1 N2 C11 84.9(3) . . . . ?
O1 P1 N1 P2 92.09(13) . . . . ?
O1 P1 N1 C7 -72.4(3) . . . . ?
O3 P3 N3 P4 93.26(13) . . . . ?
O3 P3 N3 C25 -85.4(3) . . . . ?
O3 P3 N4 P4 -92.14(13) . . . . ?
O3 P3 N4 C29 77.1(3) . . . . ?
O3 C19 C24 O4 -1.0(5) . . . . ?
O3 C19 C24 C23 179.8(3) . . . . ?
O3 C19 C20 C21 179.0(3) . . . . ?
O2 P2 N2 P1 93.01(13) . . . . ?
O2 P2 N2 C11 -85.0(3) . . . . ?
O2 P2 N1 P1 -91.58(13) . . . . ?
O2 P2 N1 C7 72.8(3) . . . . ?
O2 C6 C1 O1 2.3(6) . . . . ?
O2 C6 C1 C2 -177.9(3) . . . . ?
N3 P3 O3 C19 -32.3(3) . . . . ?
N3 P3 N4 P4 9.68(13) . . . . ?
N3 P3 N4 C29 179.0(3) . . . . ?
N3 P4 O4 C24 31.5(3) . . . . ?
N3 P4 N4 P3 -9.68(13) . . . . ?
N3 P4 N4 C29 -178.8(3) . . . . ?
N2 P2 O2 C6 -28.7(3) . . . . ?
N2 P2 N1 P1 9.79(13) . . . . ?
N2 P2 N1 C7 174.1(3) . . . . ?
N2 P1 O1 C1 29.3(3) . . . . ?
N2 P1 N1 P2 -9.78(13) . . . . ?
N2 P1 N1 C7 -174.3(3) . . . . ?
N1 P2 O2 C6 57.3(3) . . . . ?
N1 P2 N2 P1 -9.83(13) . . . . ?
N1 P2 N2 C11 172.2(3) . . . . ?
N1 P1 O1 C1 -56.7(3) . . . . ?
N1 P1 N2 P2 9.82(13) . . . . ?
N1 P1 N2 C11 -172.2(3) . . . . ?
N4 P3 O3 C19 53.7(3) . . . . ?
N4 P3 N3 P4 -9.67(13) . . . . ?
N4 P3 N3 C25 171.6(3) . . . . ?
N4 P4 O4 C24 -54.5(3) . . . . ?
N4 P4 N3 P3 9.70(13) . . . . ?
N4 P4 N3 C25 -171.6(3) . . . . ?
C23 C22 C21 C20 -0.8(5) . . . . ?
C19 C20 C21 C22 1.2(5) . . . . ?
C24 C23 C22 C21 -0.7(5) . . . . ?
C24 C19 C20 C21 -0.2(5) . . . . ?
C4 C5 C6 O2 179.1(3) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C4 C3 C2 C1 -0.4(5) . . . . ?
C20 C19 C24 O4 178.0(3) . . . . ?
C20 C19 C24 C23 -1.2(4) . . . . ?
C5 C4 C3 C2 1.4(5) . . . . ?
C5 C6 C1 O1 -178.8(3) . . . . ?
C5 C6 C1 C2 1.0(5) . . . . ?
C22 C23 C24 O4 -177.7(3) . . . . ?
C22 C23 C24 C19 1.6(5) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C3 C2 C1 O1 179.0(3) . . . . ?
C3 C2 C1 C6 -0.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_compound-15
_database_code_depnum_ccdc_archive 'CCDC 1883222'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H58 Cl4 N4 O4 P4 Pd4'
_chemical_formula_sum            'C34 H58 Cl4 N4 O4 P4 Pd4'
_chemical_formula_weight         1278.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.4158(13)
_cell_length_b                   10.4693(7)
_cell_length_c                   17.2657(16)
_cell_angle_alpha                90
_cell_angle_beta                 110.152(10)
_cell_angle_gamma                90
_cell_volume                     2785.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6011
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.2100
_cell_measurement_theta_min      2.2840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50596
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20568
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.352
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   16.00    --  -20.00   0.00-108.00  360
  2  ω    -70.00   5.00   0.50   16.00    --  -20.00 -72.00  36.00  150
  3  ω    -79.00   5.00   0.50   16.00    --  -20.00 -72.00-108.00  168
  4  ω    -58.50  -6.00   0.50   16.00    --  -20.00  72.00-180.00  105
  5  ω    -59.00 -47.00   0.50   16.00    --  -20.00  72.00  36.00   24
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku saturn 724+'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3398
_reflns_number_total             4889
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4889
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+13.1932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1900
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.001
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C13) = Uanis(C16) = Uanis(C17)
4.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16)
4.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C5(H5A,H5B,H5C), C11(H11A,H11B,H11C),
 C10(H10A,H10B,H10C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pd2 Pd 0.82748(5) 0.80493(7) 0.65167(5) 0.0389(3) Uani 1 1 d . U . . .
Pd1 Pd 0.84523(5) 0.25953(8) 0.53916(5) 0.0423(3) Uani 1 1 d . U . . .
P2 P 0.74747(15) 0.6306(2) 0.60121(16) 0.0367(5) Uani 1 1 d . U . . .
P1 P 0.75408(15) 0.4059(3) 0.55829(17) 0.0388(5) Uani 1 1 d . U . . .
Cl1 Cl 0.74573(18) 0.1060(3) 0.46269(18) 0.0601(8) Uani 1 1 d . U . . .
Cl2 Cl 0.95987(16) 0.7107(3) 0.6557(2) 0.0603(8) Uani 1 1 d . U . . .
O1 O 0.6530(4) 0.3605(6) 0.5279(4) 0.0431(14) Uani 1 1 d . U . . .
N2 N 0.7497(5) 0.5536(8) 0.5176(5) 0.0389(10) Uani 1 1 d . U . . .
O2 O 0.6444(4) 0.6519(6) 0.5828(4) 0.0415(13) Uani 1 1 d . U . . .
N1 N 0.7712(5) 0.4871(7) 0.6465(5) 0.0361(10) Uani 1 1 d . U . . .
C2 C 0.5774(5) 0.5666(9) 0.5412(5) 0.0324(17) Uani 1 1 d . U . . .
C3 C 0.4962(5) 0.6236(9) 0.5231(6) 0.036(2) Uani 1 1 d . U . . .
H3 H 0.4938 0.7094 0.5400 0.043 Uiso 1 1 calc R . . . .
C1 C 0.5826(6) 0.4397(9) 0.5192(6) 0.0359(18) Uani 1 1 d . U . . .
C4 C 0.7728(6) 0.4458(9) 0.7303(6) 0.0422(19) Uani 1 1 d . U . . .
C12 C 0.9660(7) 0.1697(13) 0.5358(9) 0.070(3) Uani 1 1 d . U . . .
H12A H 0.9779 0.0812 0.5568 0.084 Uiso 1 1 calc R . . . .
H12B H 0.9823 0.1870 0.4867 0.084 Uiso 1 1 calc R . . . .
C8 C 0.7439(7) 0.5978(12) 0.4333(7) 0.057(2) Uani 1 1 d . U . . .
C14 C 0.9578(7) 0.3689(12) 0.5997(11) 0.088(5) Uani 1 1 d . U . . .
H14A H 0.9722 0.4370 0.5668 0.106 Uiso 1 1 calc R . . . .
H14B H 0.9670 0.3943 0.6574 0.106 Uiso 1 1 calc R . . . .
C7 C 0.8441(11) 0.5204(16) 0.7962(8) 0.107(5) Uani 1 1 d . U . . .
H7A H 0.9004 0.5021 0.7908 0.161 Uiso 1 1 calc GR . . . .
H7B H 0.8453 0.4946 0.8512 0.161 Uiso 1 1 calc GR . . . .
H7C H 0.8320 0.6121 0.7888 0.161 Uiso 1 1 calc GR . . . .
C15 C 0.8792(7) 0.9975(11) 0.6910(10) 0.079(4) Uani 1 1 d . U . . .
H15A H 0.9279 1.0035 0.7442 0.095 Uiso 1 1 calc R . . . .
H15B H 0.8858 1.0542 0.6477 0.095 Uiso 1 1 calc R . . . .
C9 C 0.6888(10) 0.4994(15) 0.3705(8) 0.088(4) Uani 1 1 d . U . . .
H9A H 0.7088 0.4130 0.3895 0.132 Uiso 1 1 calc GR . . . .
H9B H 0.6948 0.5144 0.3167 0.132 Uiso 1 1 calc GR . . . .
H9C H 0.6278 0.5084 0.3654 0.132 Uiso 1 1 calc GR . . . .
C5 C 0.7907(12) 0.3032(12) 0.7403(9) 0.100(5) Uani 1 1 d . U . . .
H5A H 0.7443 0.2566 0.6985 0.149 Uiso 1 1 calc GR . . . .
H5B H 0.7932 0.2763 0.7954 0.149 Uiso 1 1 calc GR . . . .
H5C H 0.8464 0.2846 0.7334 0.149 Uiso 1 1 calc GR . . . .
C17 C 0.7281(8) 0.9317(13) 0.6509(12) 0.110(3) Uani 1 1 d . U . . .
H17A H 0.6950 0.9710 0.5971 0.132 Uiso 1 1 calc R . . . .
H17B H 0.6910 0.9048 0.6826 0.132 Uiso 1 1 calc R . . . .
C13 C 0.9798(8) 0.2581(13) 0.5891(13) 0.110(3) Uani 1 1 d . U . . .
H13 H 0.9947 0.2145 0.6437 0.132 Uiso 1 1 calc R . . . .
C11 C 0.6874(15) 0.7215(16) 0.4156(10) 0.135(6) Uani 1 1 d . U . . .
H11A H 0.6413 0.7128 0.4392 0.202 Uiso 1 1 calc GR . . . .
H11B H 0.6615 0.7344 0.3559 0.202 Uiso 1 1 calc GR . . . .
H11C H 0.7239 0.7951 0.4406 0.202 Uiso 1 1 calc GR . . . .
C16 C 0.8048(8) 0.9890(13) 0.6949(13) 0.110(3) Uani 1 1 d . U . . .
H16 H 0.8122 0.9788 0.7546 0.132 Uiso 1 1 calc R . . . .
C10 C 0.8326(10) 0.614(2) 0.4307(10) 0.145(7) Uani 1 1 d . U . . .
H10A H 0.8694 0.6560 0.4813 0.217 Uiso 1 1 calc GR . . . .
H10B H 0.8303 0.6658 0.3829 0.217 Uiso 1 1 calc GR . . . .
H10C H 0.8570 0.5296 0.4263 0.217 Uiso 1 1 calc GR . . . .
C6 C 0.6832(9) 0.465(2) 0.7381(9) 0.114(6) Uani 1 1 d . U . . .
H6A H 0.6705 0.5563 0.7378 0.171 Uiso 1 1 calc GR . . . .
H6B H 0.6829 0.4269 0.7899 0.171 Uiso 1 1 calc GR . . . .
H6C H 0.6389 0.4233 0.6916 0.171 Uiso 1 1 calc GR . . . .


_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
Pd2 P2 2.242(3) . ?
Pd2 Cl2 2.366(3) . ?
Pd2 C15 2.202(11) . ?
Pd2 C17 2.099(12) . ?
Pd2 C16 2.145(13) . ?
Pd1 P1 2.244(3) . ?
Pd1 Cl1 2.347(3) . ?
Pd1 C12 2.213(10) . ?
Pd1 C14 2.118(11) . ?
Pd1 C13 2.076(12) . ?
P2 P1 2.480(4) . ?
P2 N2 1.665(8) . ?
P2 O2 1.626(6) . ?
P2 N1 1.677(8) . ?
P1 O1 1.629(6) . ?
P1 N2 1.690(8) . ?
P1 N1 1.681(8) . ?
O1 C1 1.388(10) . ?
N2 C8 1.499(13) . ?
O2 C2 1.407(11) . ?
N1 C4 1.502(12) . ?
C2 C3 1.394(12) . ?
C2 C1 1.392(12) . ?
C3 H3 0.9500 . ?
C3 C1 1.413(12) 3_666 ?
C1 C3 1.413(12) 3_666 ?
C4 C7 1.535(15) . ?
C4 C5 1.520(15) . ?
C4 C6 1.535(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.269(18) . ?
C8 C9 1.543(17) . ?
C8 C11 1.561(18) . ?
C8 C10 1.481(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.247(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.250(16) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.365(17) . ?
C13 H13 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 H16 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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
P2 Pd2 Cl2 94.67(10) . . ?
C15 Pd2 P2 167.7(3) . . ?
C15 Pd2 Cl2 96.9(3) . . ?
C17 Pd2 P2 99.3(3) . . ?
C17 Pd2 Cl2 165.4(4) . . ?
C17 Pd2 C15 68.9(4) . . ?
C17 Pd2 C16 37.5(4) . . ?
C16 Pd2 P2 135.9(3) . . ?
C16 Pd2 Cl2 129.2(3) . . ?
C16 Pd2 C15 33.4(4) . . ?
P1 Pd1 Cl1 100.40(10) . . ?
C12 Pd1 P1 160.5(3) . . ?
C12 Pd1 Cl1 98.6(3) . . ?
C14 Pd1 P1 94.0(3) . . ?
C14 Pd1 Cl1 165.3(3) . . ?
C14 Pd1 C12 66.8(5) . . ?
C13 Pd1 P1 127.7(4) . . ?
C13 Pd1 Cl1 131.5(4) . . ?
C13 Pd1 C12 34.2(5) . . ?
C13 Pd1 C14 34.6(4) . . ?
Pd2 P2 P1 143.92(12) . . ?
N2 P2 Pd2 123.1(3) . . ?
N2 P2 P1 42.7(3) . . ?
N2 P2 N1 84.2(4) . . ?
O2 P2 Pd2 113.3(3) . . ?
O2 P2 P1 102.8(3) . . ?
O2 P2 N2 103.3(4) . . ?
O2 P2 N1 105.8(4) . . ?
N1 P2 Pd2 122.5(3) . . ?
N1 P2 P1 42.5(3) . . ?
Pd1 P1 P2 142.35(12) . . ?
O1 P1 Pd1 114.2(3) . . ?
O1 P1 P2 103.2(3) . . ?
O1 P1 N2 103.9(4) . . ?
O1 P1 N1 105.9(4) . . ?
N2 P1 Pd1 119.9(3) . . ?
N2 P1 P2 41.9(3) . . ?
N1 P1 Pd1 124.6(3) . . ?
N1 P1 P2 42.3(3) . . ?
N1 P1 N2 83.3(4) . . ?
C1 O1 P1 125.3(6) . . ?
P2 N2 P1 95.3(4) . . ?
C8 N2 P2 132.8(7) . . ?
C8 N2 P1 131.7(7) . . ?
C2 O2 P2 126.2(6) . . ?
P2 N1 P1 95.2(4) . . ?
C4 N1 P2 129.2(6) . . ?
C4 N1 P1 132.0(6) . . ?
C3 C2 O2 111.2(8) . . ?
C1 C2 O2 129.3(8) . . ?
C1 C2 C3 119.4(8) . . ?
C2 C3 H3 118.3 . . ?
C2 C3 C1 123.3(9) . 3_666 ?
C1 C3 H3 118.3 3_666 . ?
O1 C1 C2 131.9(8) . . ?
O1 C1 C3 110.8(8) . 3_666 ?
C2 C1 C3 117.2(8) . 3_666 ?
N1 C4 C7 108.9(9) . . ?
N1 C4 C5 109.3(9) . . ?
N1 C4 C6 110.4(8) . . ?
C5 C4 C7 110.3(11) . . ?
C5 C4 C6 105.8(12) . . ?
C6 C4 C7 112.2(12) . . ?
Pd1 C12 H12A 117.0 . . ?
Pd1 C12 H12B 117.0 . . ?
H12A C12 H12B 114.0 . . ?
C13 C12 Pd1 67.0(7) . . ?
C13 C12 H12A 117.0 . . ?
C13 C12 H12B 117.0 . . ?
N2 C8 C9 107.6(9) . . ?
N2 C8 C11 106.3(9) . . ?
C9 C8 C11 104.5(12) . . ?
C10 C8 N2 109.2(10) . . ?
C10 C8 C9 113.5(12) . . ?
C10 C8 C11 115.2(14) . . ?
Pd1 C14 H14A 116.5 . . ?
Pd1 C14 H14B 116.5 . . ?
H14A C14 H14B 113.5 . . ?
C13 C14 Pd1 70.9(8) . . ?
C13 C14 H14A 116.5 . . ?
C13 C14 H14B 116.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Pd2 C15 H15A 116.5 . . ?
Pd2 C15 H15B 116.5 . . ?
H15A C15 H15B 113.5 . . ?
C16 C15 Pd2 70.8(8) . . ?
C16 C15 H15A 116.5 . . ?
C16 C15 H15B 116.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Pd2 C17 H17A 116.2 . . ?
Pd2 C17 H17B 116.2 . . ?
H17A C17 H17B 113.2 . . ?
C16 C17 Pd2 73.1(7) . . ?
C16 C17 H17A 116.2 . . ?
C16 C17 H17B 116.2 . . ?
Pd1 C13 H13 106.0 . . ?
C12 C13 Pd1 78.8(8) . . ?
C12 C13 H13 106.0 . . ?
C14 C13 Pd1 74.6(8) . . ?
C14 C13 C12 143(2) . . ?
C14 C13 H13 106.0 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Pd2 C16 H16 106.7 . . ?
C15 C16 Pd2 75.8(8) . . ?
C15 C16 C17 137.1(17) . . ?
C15 C16 H16 106.7 . . ?
C17 C16 Pd2 69.4(7) . . ?
C17 C16 H16 106.7 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
Pd2 P2 N2 P1 135.7(2) . . . . ?
Pd2 P2 N2 C8 -47.9(9) . . . . ?
Pd2 P2 O2 C2 170.9(6) . . . . ?
Pd2 P2 N1 P1 -136.3(2) . . . . ?
Pd2 P2 N1 C4 63.4(8) . . . . ?
Pd2 C15 C16 C17 -36(2) . . . . ?
Pd2 C17 C16 C15 38(2) . . . . ?
Pd1 P1 O1 C1 -167.9(6) . . . . ?
Pd1 P1 N2 P2 -136.6(2) . . . . ?
Pd1 P1 N2 C8 47.0(9) . . . . ?
Pd1 P1 N1 P2 132.2(3) . . . . ?
Pd1 P1 N1 C4 -68.4(8) . . . . ?
Pd1 C12 C13 C14 -45(2) . . . . ?
Pd1 C14 C13 C12 46(3) . . . . ?
P2 P1 O1 C1 7.7(8) . . . . ?
P2 P1 N2 C8 -176.5(10) . . . . ?
P2 P1 N1 C4 159.5(10) . . . . ?
P2 N2 C8 C9 -141.1(9) . . . . ?
P2 N2 C8 C11 -29.6(15) . . . . ?
P2 N2 C8 C10 95.3(14) . . . . ?
P2 O2 C2 C3 -169.3(6) . . . . ?
P2 O2 C2 C1 12.3(14) . . . . ?
P2 N1 C4 C7 -64.2(12) . . . . ?
P2 N1 C4 C5 175.3(9) . . . . ?
P2 N1 C4 C6 59.4(13) . . . . ?
P1 P2 N2 C8 176.4(10) . . . . ?
P1 P2 O2 C2 -8.4(7) . . . . ?
P1 P2 N1 C4 -160.3(9) . . . . ?
P1 O1 C1 C2 -8.4(15) . . . . ?
P1 O1 C1 C3 168.7(6) . . . 3_666 ?
P1 N2 C8 C9 34.1(13) . . . . ?
P1 N2 C8 C11 145.6(11) . . . . ?
P1 N2 C8 C10 -89.5(14) . . . . ?
P1 N1 C4 C7 142.6(10) . . . . ?
P1 N1 C4 C5 22.1(13) . . . . ?
P1 N1 C4 C6 -93.8(12) . . . . ?
O1 P1 N2 P2 94.4(4) . . . . ?
O1 P1 N2 C8 -82.1(9) . . . . ?
O1 P1 N1 P2 -92.4(4) . . . . ?
O1 P1 N1 C4 67.1(8) . . . . ?
N2 P2 O2 C2 35.5(8) . . . . ?
N2 P2 N1 P1 -10.4(4) . . . . ?
N2 P2 N1 C4 -170.7(8) . . . . ?
N2 P1 O1 C1 -35.5(8) . . . . ?
N2 P1 N1 P2 10.3(4) . . . . ?
N2 P1 N1 C4 169.7(8) . . . . ?
O2 P2 N2 P1 -94.6(4) . . . . ?
O2 P2 N2 C8 81.8(9) . . . . ?
O2 P2 N1 P1 91.8(4) . . . . ?
O2 P2 N1 C4 -68.5(8) . . . . ?
O2 C2 C3 C1 179.4(8) . . . 3_666 ?
O2 C2 C1 O1 -2.9(17) . . . . ?
O2 C2 C1 C3 -179.8(8) . . . 3_666 ?
N1 P2 N2 P1 10.3(4) . . . . ?
N1 P2 N2 C8 -173.3(9) . . . . ?
N1 P2 O2 C2 -52.2(8) . . . . ?
N1 P1 O1 C1 51.4(8) . . . . ?
N1 P1 N2 P2 -10.3(4) . . . . ?
N1 P1 N2 C8 173.2(9) . . . . ?
C3 C2 C1 O1 178.7(9) . . . . ?
C3 C2 C1 C3 1.8(15) . . . 3_666 ?
C1 C2 C3 C1 -1.9(16) . . . 3_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
