# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_deh023_sad
_database_code_depnum_ccdc_archive 'CCDC 1872863'
_audit_update_record             
;
2018-10-12 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H36 Cu N2 P2, C24 H20 B'
_chemical_formula_sum            'C74 H56 B Cu N2 P2'
_chemical_formula_weight         1109.49

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   18.2037(7)
_cell_length_b                   18.8070(7)
_cell_length_c                   18.1095(6)
_cell_angle_alpha                90
_cell_angle_beta                 116.9930(19)
_cell_angle_gamma                90
_cell_volume                     5524.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9236
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      29.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             2312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.502
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91982
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.404
_diffrn_reflns_theta_max         30.622
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8513
_reflns_number_gt                5936
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8513
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1559
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.17004(2) 0.7500 0.01506(10) Uani 1 2 d S T P . .
P1 P 0.58321(3) 0.12627(3) 0.70090(3) 0.01532(12) Uani 1 1 d . . . . .
B1 B 1.0000 0.05305(19) 0.7500 0.0270(8) Uani 1 2 d S T P . .
C21 C 0.60150(13) -0.00793(11) 0.76850(12) 0.0211(4) Uani 1 1 d . . . . .
H21 H 0.5705 0.0112 0.7942 0.025 Uiso 1 1 calc R U . . .
C20 C 0.61779(12) 0.03391(10) 0.71424(12) 0.0179(4) Uani 1 1 d . . . . .
C26 C 0.95913(14) 0.00293(11) 0.79601(13) 0.0251(5) Uani 1 1 d . . . . .
C27 C 0.92273(14) -0.06339(12) 0.76412(14) 0.0277(5) Uani 1 1 d . . . . .
H27 H 0.9221 -0.0796 0.7141 0.033 Uiso 1 1 calc R U . . .
C22 C 0.63042(15) -0.07773(12) 0.78537(14) 0.0298(5) Uani 1 1 d . . . . .
H22 H 0.6190 -0.1062 0.8223 0.036 Uiso 1 1 calc R U . . .
C30 C 0.92066(15) -0.01926(13) 0.90745(14) 0.0321(5) Uani 1 1 d . . . . .
H30 H 0.9199 -0.0032 0.9569 0.038 Uiso 1 1 calc R U . . .
C24 C 0.69177(15) -0.06402(13) 0.69408(15) 0.0324(6) Uani 1 1 d . . . . .
H24 H 0.7226 -0.0835 0.6684 0.039 Uiso 1 1 calc R U . . .
C23 C 0.67571(16) -0.10511(13) 0.74800(15) 0.0341(6) Uani 1 1 d . . . . .
H23 H 0.6958 -0.1525 0.7596 0.041 Uiso 1 1 calc R U . . .
C31 C 0.95546(16) 0.02322(12) 0.86912(14) 0.0326(6) Uani 1 1 d . . . . .
H31 H 0.9778 0.0680 0.8932 0.039 Uiso 1 1 calc R U . . .
C29 C 0.88686(15) -0.08488(14) 0.87460(15) 0.0314(5) Uani 1 1 d . . . . .
H29 H 0.8637 -0.1144 0.9012 0.038 Uiso 1 1 calc R U . . .
C25 C 0.66356(14) 0.00504(12) 0.67687(13) 0.0246(5) Uani 1 1 d . . . . .
H25 H 0.6752 0.0330 0.6397 0.030 Uiso 1 1 calc R U . . .
C33 C 0.90139(15) 0.16892(12) 0.68904(14) 0.0266(5) Uani 1 1 d . . . . .
H33 H 0.9372 0.1951 0.7367 0.032 Uiso 1 1 calc R U . . .
C32 C 0.92233(15) 0.09929(12) 0.68082(14) 0.0285(5) Uani 1 1 d . . . . .
C34 C 0.83028(16) 0.20195(13) 0.63041(15) 0.0330(5) Uani 1 1 d . . . . .
H34 H 0.8189 0.2497 0.6389 0.040 Uiso 1 1 calc R U . . .
C35 C 0.77646(17) 0.16644(14) 0.56057(17) 0.0370(6) Uani 1 1 d . . . . .
H35 H 0.7280 0.1890 0.5206 0.044 Uiso 1 1 calc R U . . .
C36 C 0.79459(18) 0.09729(15) 0.54991(18) 0.0489(8) Uani 1 1 d . . . . .
H36 H 0.7583 0.0715 0.5020 0.059 Uiso 1 1 calc R U . . .
C37 C 0.86519(18) 0.06531(14) 0.60849(18) 0.0531(9) Uani 1 1 d . . . . .
H37 H 0.8758 0.0175 0.5993 0.064 Uiso 1 1 calc R U . . .
N1 N 0.40398(10) 0.23659(8) 0.67699(10) 0.0152(3) Uani 1 1 d . . . . .
C9 C 0.32746(12) 0.22522(10) 0.67581(11) 0.0144(4) Uani 1 1 d . . . . .
C1 C 0.40913(13) 0.28544(10) 0.62804(12) 0.0179(4) Uani 1 1 d . . . . .
H1 H 0.4616 0.2933 0.6300 0.021 Uiso 1 1 calc R U . . .
C2 C 0.34181(13) 0.32767(10) 0.57191(12) 0.0183(4) Uani 1 1 d . . . . .
C8 C 0.25608(12) 0.26285(10) 0.62107(11) 0.0163(4) Uani 1 1 d . . . . .
C7 C 0.26353(13) 0.31617(10) 0.56722(12) 0.0176(4) Uani 1 1 d . . . . .
C13 C 0.18080(13) 0.24653(11) 0.62077(13) 0.0212(4) Uani 1 1 d . . . . .
H13 H 0.1322 0.2708 0.5837 0.025 Uiso 1 1 calc R U . . .
C3 C 0.35301(15) 0.37890(11) 0.52074(13) 0.0253(5) Uani 1 1 d . . . . .
H3 H 0.4062 0.3867 0.5245 0.030 Uiso 1 1 calc R U . . .
C12 C 0.17623(13) 0.19609(13) 0.67326(13) 0.0246(5) Uani 1 1 d . . . . .
H12 H 0.1245 0.1854 0.6717 0.029 Uiso 1 1 calc R U . . .
C6 C 0.19688(14) 0.35719(12) 0.51107(13) 0.0236(4) Uani 1 1 d . . . . .
H6 H 0.1434 0.3507 0.5071 0.028 Uiso 1 1 calc R U . . .
C4 C 0.28647(16) 0.41746(12) 0.46548(14) 0.0298(5) Uani 1 1 d . . . . .
H4 H 0.2932 0.4512 0.4300 0.036 Uiso 1 1 calc R U . . .
C5 C 0.20940(16) 0.40673(12) 0.46191(13) 0.0296(5) Uani 1 1 d . . . . .
H5 H 0.1641 0.4344 0.4245 0.036 Uiso 1 1 calc R U . . .
C14 C 0.56657(12) 0.15012(11) 0.59650(12) 0.0181(4) Uani 1 1 d . . . . .
C15 C 0.52737(14) 0.10289(12) 0.53082(13) 0.0249(5) Uani 1 1 d . . . . .
H15 H 0.5125 0.0569 0.5411 0.030 Uiso 1 1 calc R U . . .
C16 C 0.50981(15) 0.12241(14) 0.45028(14) 0.0308(5) Uani 1 1 d . . . . .
H16 H 0.4836 0.0896 0.4061 0.037 Uiso 1 1 calc R U . . .
C19 C 0.58589(14) 0.21797(12) 0.57967(13) 0.0259(5) Uani 1 1 d . . . . .
H19 H 0.6121 0.2510 0.6236 0.031 Uiso 1 1 calc R U . . .
C18 C 0.56702(15) 0.23779(13) 0.49881(14) 0.0306(5) Uani 1 1 d . . . . .
H18 H 0.5793 0.2845 0.4878 0.037 Uiso 1 1 calc R U . . .
C17 C 0.53052(14) 0.18957(14) 0.43467(14) 0.0302(5) Uani 1 1 d . . . . .
H17 H 0.5197 0.2025 0.3800 0.036 Uiso 1 1 calc R U . . .
C10 C 0.32246(12) 0.17387(10) 0.73078(12) 0.0157(4) Uani 1 1 d . . . . .
C11 C 0.24703(13) 0.16025(12) 0.72902(13) 0.0224(4) Uani 1 1 d . . . . .
H11 H 0.2433 0.1263 0.7660 0.027 Uiso 1 1 calc R U . . .
C28 C 0.88790(15) -0.10615(13) 0.80188(15) 0.0322(5) Uani 1 1 d . . . . .
H28 H 0.8644 -0.1506 0.7777 0.039 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.0669(16) . ?
Cu1 N1 2.0669(16) 2_656 ?
Cu1 P1 2.2327(5) 2_656 ?
Cu1 P1 2.2328(5) . ?
P1 C20 1.826(2) . ?
P1 C14 1.830(2) . ?
P1 C10 1.831(2) 2_656 ?
B1 C26 1.643(3) 2_756 ?
B1 C26 1.643(3) . ?
B1 C32 1.648(3) . ?
B1 C32 1.648(3) 2_756 ?
C21 C20 1.392(3) . ?
C21 C22 1.396(3) . ?
C20 C25 1.400(3) . ?
C26 C27 1.407(3) . ?
C26 C31 1.408(3) . ?
C27 C28 1.382(3) . ?
C22 C23 1.382(4) . ?
C30 C31 1.386(4) . ?
C30 C29 1.387(4) . ?
C24 C23 1.377(4) . ?
C24 C25 1.379(3) . ?
C29 C28 1.385(3) . ?
C33 C32 1.391(3) . ?
C33 C34 1.393(3) . ?
C32 C37 1.403(3) . ?
C34 C35 1.371(4) . ?
C35 C36 1.377(4) . ?
C36 C37 1.379(4) . ?
N1 C1 1.309(2) . ?
N1 C9 1.400(2) . ?
C9 C8 1.415(3) . ?
C9 C10 1.419(3) . ?
C1 C2 1.427(3) . ?
C2 C7 1.405(3) . ?
C2 C3 1.414(3) . ?
C8 C13 1.402(3) . ?
C8 C7 1.447(3) . ?
C7 C6 1.408(3) . ?
C13 C12 1.372(3) . ?
C3 C4 1.376(3) . ?
C12 C11 1.398(3) . ?
C6 C5 1.377(3) . ?
C4 C5 1.390(4) . ?
C14 C19 1.394(3) . ?
C14 C15 1.394(3) . ?
C15 C16 1.393(3) . ?
C16 C17 1.384(4) . ?
C19 C18 1.394(3) . ?
C18 C17 1.383(3) . ?
C10 C11 1.383(3) . ?
C10 P1 1.831(2) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 105.46(9) . 2_656 ?
N1 Cu1 P1 87.04(5) . 2_656 ?
N1 Cu1 P1 119.87(5) 2_656 2_656 ?
N1 Cu1 P1 119.87(5) . . ?
N1 Cu1 P1 87.04(5) 2_656 . ?
P1 Cu1 P1 136.73(3) 2_656 . ?
C20 P1 C14 104.79(9) . . ?
C20 P1 C10 102.38(9) . 2_656 ?
C14 P1 C10 104.06(9) . 2_656 ?
C20 P1 Cu1 123.61(7) . . ?
C14 P1 Cu1 119.81(7) . . ?
C10 P1 Cu1 98.53(6) 2_656 . ?
C26 B1 C26 110.0(3) 2_756 . ?
C26 B1 C32 110.30(11) 2_756 . ?
C26 B1 C32 104.98(11) . . ?
C26 B1 C32 104.99(11) 2_756 2_756 ?
C26 B1 C32 110.30(11) . 2_756 ?
C32 B1 C32 116.3(3) . 2_756 ?
C20 C21 C22 120.4(2) . . ?
C21 C20 C25 119.10(19) . . ?
C21 C20 P1 117.39(15) . . ?
C25 C20 P1 123.39(16) . . ?
C27 C26 C31 114.3(2) . . ?
C27 C26 B1 122.5(2) . . ?
C31 C26 B1 123.16(19) . . ?
C28 C27 C26 123.3(2) . . ?
C23 C22 C21 119.5(2) . . ?
C31 C30 C29 120.9(2) . . ?
C23 C24 C25 120.8(2) . . ?
C24 C23 C22 120.3(2) . . ?
C30 C31 C26 122.8(2) . . ?
C28 C29 C30 118.0(2) . . ?
C24 C25 C20 119.9(2) . . ?
C32 C33 C34 122.9(2) . . ?
C33 C32 C37 113.9(2) . . ?
C33 C32 B1 126.7(2) . . ?
C37 C32 B1 119.1(2) . . ?
C35 C34 C33 120.9(2) . . ?
C34 C35 C36 118.2(2) . . ?
C35 C36 C37 120.2(3) . . ?
C36 C37 C32 123.8(3) . . ?
C1 N1 C9 118.26(17) . . ?
C1 N1 Cu1 123.95(14) . . ?
C9 N1 Cu1 117.64(12) . . ?
N1 C9 C8 121.68(17) . . ?
N1 C9 C10 118.26(17) . . ?
C8 C9 C10 120.06(18) . . ?
N1 C1 C2 124.81(19) . . ?
C7 C2 C3 120.61(19) . . ?
C7 C2 C1 118.48(18) . . ?
C3 C2 C1 120.9(2) . . ?
C13 C8 C9 118.57(18) . . ?
C13 C8 C7 122.65(18) . . ?
C9 C8 C7 118.78(18) . . ?
C2 C7 C6 118.50(19) . . ?
C2 C7 C8 117.94(18) . . ?
C6 C7 C8 123.6(2) . . ?
C12 C13 C8 121.01(19) . . ?
C4 C3 C2 119.6(2) . . ?
C13 C12 C11 120.54(19) . . ?
C5 C6 C7 119.8(2) . . ?
C3 C4 C5 119.6(2) . . ?
C6 C5 C4 121.9(2) . . ?
C19 C14 C15 118.63(19) . . ?
C19 C14 P1 120.70(16) . . ?
C15 C14 P1 120.41(17) . . ?
C16 C15 C14 120.7(2) . . ?
C17 C16 C15 120.0(2) . . ?
C14 C19 C18 120.5(2) . . ?
C17 C18 C19 120.1(2) . . ?
C18 C17 C16 119.9(2) . . ?
C11 C10 C9 119.28(18) . . ?
C11 C10 P1 122.81(15) . 2_656 ?
C9 C10 P1 117.88(14) . 2_656 ?
C10 C11 C12 120.50(19) . . ?
C27 C28 C29 120.6(2) . . ?

_refine_diff_density_max         0.556
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_deh078
_database_code_depnum_ccdc_archive 'CCDC 1872869'
_audit_update_record             
;
2018-10-12 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H44 Br2 Cu2 N2 P2, C H2 Cl2'
_chemical_formula_sum            'C55 H46 Br2 Cl2 Cu2 N2 P2'
_chemical_formula_weight         1154.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3597(8)
_cell_length_b                   13.5264(9)
_cell_length_c                   14.5021(9)
_cell_angle_alpha                80.780(3)
_cell_angle_beta                 89.069(3)
_cell_angle_gamma                88.363(3)
_cell_volume                     2392.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             1164
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.587
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.205
_exptl_absorpt_coefficient_mu    2.779
_shelx_estimated_absorpt_T_min   0.292
_shelx_estimated_absorpt_T_max   0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5029
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79926
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.190
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11013
_reflns_number_gt                8995
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+3.2776P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11013
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0584
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.54051(2) 0.78696(2) 0.25469(2) 0.02561(6) Uani 1 1 d . . . . .
Br2 Br 0.73716(2) 0.56596(2) 0.35345(2) 0.02503(6) Uani 1 1 d . . . . .
C1 C 0.5047(2) 0.50914(19) 0.19691(18) 0.0299(5) Uani 1 1 d . . . . .
H1A H 0.514149 0.570336 0.223742 0.045 Uiso 1 1 calc R U . . .
H1B H 0.510221 0.450736 0.246389 0.045 Uiso 1 1 calc R U . . .
H1C H 0.433379 0.511505 0.168000 0.045 Uiso 1 1 calc R U . . .
C2 C 0.59097(18) 0.50124(17) 0.12444(16) 0.0227(5) Uani 1 1 d . . . . .
C3 C 0.5904(2) 0.41975(17) 0.07029(16) 0.0255(5) Uani 1 1 d . . . . .
C4 C 0.5079(2) 0.34816(18) 0.0828(2) 0.0339(6) Uani 1 1 d . . . . .
H4 H 0.451585 0.352204 0.127484 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5103(2) 0.27235(19) 0.0292(2) 0.0409(7) Uani 1 1 d . . . . .
H5 H 0.454924 0.224284 0.037246 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5917(3) 0.26540(19) -0.0357(2) 0.0415(7) Uani 1 1 d . . . . .
H6 H 0.591293 0.213219 -0.072464 0.050 Uiso 1 1 calc R U . . .
C7 C 0.6730(2) 0.33304(19) -0.04781(19) 0.0358(6) Uani 1 1 d . . . . .
H7 H 0.729550 0.326295 -0.091692 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6738(2) 0.41257(17) 0.00417(17) 0.0272(5) Uani 1 1 d . . . . .
C9 C 0.7556(2) 0.48872(17) -0.00940(16) 0.0242(5) Uani 1 1 d . . . . .
C10 C 0.74668(18) 0.56615(16) 0.04506(15) 0.0206(4) Uani 1 1 d . . . . .
C11 C 0.82421(18) 0.64231(16) 0.03202(15) 0.0206(4) Uani 1 1 d . . . . .
C12 C 0.90824(19) 0.63858(17) -0.03136(16) 0.0247(5) Uani 1 1 d . . . . .
H12 H 0.961274 0.688773 -0.037765 0.030 Uiso 1 1 calc R U . . .
C13 C 0.9171(2) 0.56236(18) -0.08654(16) 0.0271(5) Uani 1 1 d . . . . .
C14 C 0.8412(2) 0.48955(18) -0.07448(16) 0.0286(5) Uani 1 1 d . . . . .
H14 H 0.846655 0.437607 -0.111454 0.034 Uiso 1 1 calc R U . . .
C15 C 1.0071(2) 0.5644(2) -0.15831(18) 0.0371(6) Uani 1 1 d . . . . .
H15A H 1.004511 0.504386 -0.188130 0.056 Uiso 1 1 calc R U . . .
H15B H 1.077028 0.565714 -0.127680 0.056 Uiso 1 1 calc R U . . .
H15C H 0.998246 0.624258 -0.205734 0.056 Uiso 1 1 calc R U . . .
C16 C 0.94171(18) 0.77974(16) 0.11951(16) 0.0213(5) Uani 1 1 d . . . . .
C17 C 0.9916(2) 0.72469(18) 0.19712(17) 0.0264(5) Uani 1 1 d . . . . .
H17 H 0.953783 0.672401 0.234694 0.032 Uiso 1 1 calc R U . . .
C18 C 1.0960(2) 0.74538(19) 0.22025(18) 0.0313(6) Uani 1 1 d . . . . .
H18 H 1.129940 0.706745 0.272924 0.038 Uiso 1 1 calc R U . . .
C19 C 1.1507(2) 0.82238(19) 0.16649(18) 0.0319(6) Uani 1 1 d . . . . .
H19 H 1.222263 0.836716 0.182305 0.038 Uiso 1 1 calc R U . . .
C20 C 1.1018(2) 0.8780(2) 0.0904(2) 0.0345(6) Uani 1 1 d . . . . .
H20 H 1.139489 0.931124 0.053826 0.041 Uiso 1 1 calc R U . . .
C21 C 0.9975(2) 0.85729(18) 0.06642(18) 0.0297(5) Uani 1 1 d . . . . .
H21 H 0.964158 0.896193 0.013587 0.036 Uiso 1 1 calc R U . . .
C22 C 0.74825(18) 0.84520(17) 0.01047(16) 0.0228(5) Uani 1 1 d . . . . .
C23 C 0.7501(2) 0.8436(2) -0.08494(18) 0.0324(6) Uani 1 1 d . . . . .
H23 H 0.789411 0.791650 -0.108887 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6950(2) 0.9172(2) -0.1459(2) 0.0380(6) Uani 1 1 d . . . . .
H24 H 0.696565 0.915170 -0.211108 0.046 Uiso 1 1 calc R U . . .
C25 C 0.6382(2) 0.9931(2) -0.1120(2) 0.0408(7) Uani 1 1 d . . . . .
H25 H 0.600495 1.043445 -0.153511 0.049 Uiso 1 1 calc R U . . .
C26 C 0.6363(2) 0.99554(19) -0.0169(2) 0.0380(6) Uani 1 1 d . . . . .
H26 H 0.598132 1.048235 0.006779 0.046 Uiso 1 1 calc R U . . .
C27 C 0.6898(2) 0.92161(18) 0.04376(19) 0.0304(5) Uani 1 1 d . . . . .
H27 H 0.686601 0.923084 0.109021 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4950(2) 0.63259(18) 0.50523(19) 0.0313(6) Uani 1 1 d . . . . .
H28A H 0.545427 0.617534 0.456226 0.047 Uiso 1 1 calc R U . . .
H28B H 0.421252 0.639682 0.480676 0.047 Uiso 1 1 calc R U . . .
H28C H 0.498163 0.577920 0.558445 0.047 Uiso 1 1 calc R U . . .
C29 C 0.52571(18) 0.72883(17) 0.53649(16) 0.0229(5) Uani 1 1 d . . . . .
C30 C 0.46405(18) 0.76613(17) 0.60969(16) 0.0233(5) Uani 1 1 d . . . . .
C31 C 0.37830(19) 0.71174(19) 0.65630(18) 0.0288(5) Uani 1 1 d . . . . .
H31 H 0.356909 0.651506 0.636775 0.035 Uiso 1 1 calc R U . . .
C32 C 0.3255(2) 0.7453(2) 0.72971(19) 0.0359(6) Uani 1 1 d . . . . .
H32 H 0.268141 0.708019 0.761294 0.043 Uiso 1 1 calc R U . . .
C33 C 0.3562(2) 0.8343(2) 0.75799(19) 0.0370(6) Uani 1 1 d . . . . .
H33 H 0.321047 0.855934 0.810278 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4365(2) 0.8910(2) 0.71125(18) 0.0317(6) Uani 1 1 d . . . . .
H34 H 0.454431 0.952669 0.729786 0.038 Uiso 1 1 calc R U . . .
C35 C 0.49225(18) 0.85790(17) 0.63602(16) 0.0231(5) Uani 1 1 d . . . . .
C36 C 0.58180(17) 0.91194(16) 0.58708(15) 0.0207(4) Uani 1 1 d . . . . .
C37 C 0.64144(17) 0.86492(16) 0.52214(15) 0.0188(4) Uani 1 1 d . . . . .
C38 C 0.73628(17) 0.91087(16) 0.48000(15) 0.0182(4) Uani 1 1 d . . . . .
C39 C 0.76348(18) 1.00421(16) 0.49825(15) 0.0206(4) Uani 1 1 d . . . . .
H39 H 0.826120 1.035105 0.469232 0.025 Uiso 1 1 calc R U . . .
C40 C 0.70028(18) 1.05462(16) 0.55901(16) 0.0216(5) Uani 1 1 d . . . . .
C41 C 0.61208(18) 1.00714(17) 0.60278(16) 0.0224(5) Uani 1 1 d . . . . .
H41 H 0.570199 1.039798 0.645062 0.027 Uiso 1 1 calc R U . . .
C42 C 0.7304(2) 1.15734(17) 0.57665(18) 0.0288(5) Uani 1 1 d . . . . .
H42A H 0.669861 1.187348 0.607894 0.043 Uiso 1 1 calc R U . . .
H42B H 0.746543 1.199878 0.517012 0.043 Uiso 1 1 calc R U . . .
H42C H 0.794297 1.151434 0.616476 0.043 Uiso 1 1 calc R U . . .
C43 C 0.92126(17) 0.77543(16) 0.47940(15) 0.0203(4) Uani 1 1 d . . . . .
C44 C 0.96650(18) 0.68661(17) 0.45714(16) 0.0238(5) Uani 1 1 d . . . . .
H44 H 0.941503 0.661075 0.404225 0.029 Uiso 1 1 calc R U . . .
C45 C 1.04777(19) 0.63504(17) 0.51155(18) 0.0276(5) Uani 1 1 d . . . . .
H45 H 1.078388 0.574777 0.495463 0.033 Uiso 1 1 calc R U . . .
C46 C 1.08427(19) 0.67118(18) 0.58910(18) 0.0282(5) Uani 1 1 d . . . . .
H46 H 1.139461 0.635508 0.626558 0.034 Uiso 1 1 calc R U . . .
C47 C 1.0403(2) 0.75919(19) 0.61197(18) 0.0303(5) Uani 1 1 d . . . . .
H47 H 1.065637 0.784230 0.665057 0.036 Uiso 1 1 calc R U . . .
C48 C 0.95932(19) 0.81118(17) 0.55761(17) 0.0265(5) Uani 1 1 d . . . . .
H48 H 0.929493 0.871688 0.573796 0.032 Uiso 1 1 calc R U . . .
C49 C 0.89009(18) 0.93569(16) 0.32692(15) 0.0208(5) Uani 1 1 d . . . . .
C50 C 0.9968(2) 0.95871(19) 0.34011(18) 0.0302(5) Uani 1 1 d . . . . .
H50 H 1.034449 0.925526 0.393315 0.036 Uiso 1 1 calc R U . . .
C51 C 1.0490(2) 1.0297(2) 0.27648(19) 0.0369(6) Uani 1 1 d . . . . .
H51 H 1.122456 1.044031 0.285579 0.044 Uiso 1 1 calc R U . . .
C52 C 0.9944(2) 1.0792(2) 0.2002(2) 0.0392(7) Uani 1 1 d . . . . .
H52 H 1.029889 1.128567 0.157218 0.047 Uiso 1 1 calc R U . . .
C53 C 0.8893(2) 1.0575(2) 0.1862(2) 0.0456(7) Uani 1 1 d . . . . .
H53 H 0.851748 1.091975 0.133419 0.055 Uiso 1 1 calc R U . . .
C54 C 0.8370(2) 0.9852(2) 0.24893(18) 0.0354(6) Uani 1 1 d . . . . .
H54 H 0.764342 0.969564 0.238135 0.042 Uiso 1 1 calc R U . . .
C55 C 0.7797(3) 0.6014(3) 0.6353(2) 0.0572(9) Uani 1 1 d . . . . .
H55A H 0.753621 0.629853 0.572192 0.069 Uiso 1 1 calc R U . . .
H55B H 0.859773 0.601014 0.633541 0.069 Uiso 1 1 calc R U . . .
Cl1 Cl 0.73604(10) 0.47818(8) 0.66452(8) 0.0812(3) Uani 1 1 d . . . . .
Cl2 Cl 0.73212(7) 0.67803(7) 0.71585(6) 0.0586(2) Uani 1 1 d . . . . .
Cu1 Cu 0.68765(2) 0.67570(2) 0.20461(2) 0.02212(7) Uani 1 1 d . . . . .
Cu2 Cu 0.68733(2) 0.74220(2) 0.36899(2) 0.02244(7) Uani 1 1 d . . . . .
N1 N 0.66498(15) 0.56976(13) 0.11229(13) 0.0214(4) Uani 1 1 d . . . . .
N2 N 0.61052(15) 0.77449(13) 0.49624(13) 0.0206(4) Uani 1 1 d . . . . .
P1 P 0.80419(5) 0.74536(4) 0.09806(4) 0.02000(12) Uani 1 1 d . . . . .
P2 P 0.81588(5) 0.83996(4) 0.40378(4) 0.01800(11) 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 Cu2 2.4740(4) . ?
Br1 Cu1 2.5001(4) . ?
Br2 Cu2 2.4893(4) . ?
Br2 Cu1 2.4902(4) . ?
C1 C2 1.499(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.311(3) . ?
C2 C3 1.453(3) . ?
C3 C8 1.408(4) . ?
C3 C4 1.416(3) . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.369(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.409(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.453(3) . ?
C9 C14 1.406(3) . ?
C9 C10 1.410(3) . ?
C10 N1 1.398(3) . ?
C10 C11 1.415(3) . ?
C11 C12 1.381(3) . ?
C11 P1 1.823(2) . ?
C12 C13 1.404(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(4) . ?
C13 C15 1.509(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.389(3) . ?
C16 C21 1.391(3) . ?
C16 P1 1.819(2) . ?
C17 C18 1.386(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.387(3) . ?
C22 C27 1.389(3) . ?
C22 P1 1.828(2) . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.506(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N2 1.312(3) . ?
C29 C30 1.444(3) . ?
C30 C31 1.408(3) . ?
C30 C35 1.410(3) . ?
C31 C32 1.371(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.407(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.455(3) . ?
C36 C41 1.405(3) . ?
C36 C37 1.406(3) . ?
C37 N2 1.401(3) . ?
C37 C38 1.425(3) . ?
C38 C39 1.383(3) . ?
C38 P2 1.833(2) . ?
C39 C40 1.411(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(3) . ?
C40 C42 1.510(3) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.393(3) . ?
C43 C48 1.395(3) . ?
C43 P2 1.826(2) . ?
C44 C45 1.388(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.383(3) . ?
C49 C50 1.387(3) . ?
C49 P2 1.826(2) . ?
C50 C51 1.386(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.373(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.366(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 Cl1 1.751(4) . ?
C55 Cl2 1.765(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
Cu1 N1 2.1387(18) . ?
Cu1 P1 2.2110(6) . ?
Cu1 Cu2 2.6793(4) . ?
Cu2 N2 2.1622(19) . ?
Cu2 P2 2.2107(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
Cu2 Br1 Cu1 65.180(11) . . ?
Cu2 Br2 Cu1 65.103(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 122.2(2) . . ?
N1 C2 C1 117.8(2) . . ?
C3 C2 C1 120.0(2) . . ?
C8 C3 C4 119.8(2) . . ?
C8 C3 C2 118.9(2) . . ?
C4 C3 C2 121.3(2) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.7(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C7 118.6(2) . . ?
C3 C8 C9 118.7(2) . . ?
C7 C8 C9 122.6(2) . . ?
C14 C9 C10 119.0(2) . . ?
C14 C9 C8 123.4(2) . . ?
C10 C9 C8 117.6(2) . . ?
N1 C10 C9 122.4(2) . . ?
N1 C10 C11 118.79(19) . . ?
C9 C10 C11 118.8(2) . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 P1 122.68(18) . . ?
C10 C11 P1 117.22(16) . . ?
C11 C12 C13 121.5(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 118.2(2) . . ?
C14 C13 C15 122.2(2) . . ?
C12 C13 C15 119.6(2) . . ?
C13 C14 C9 122.5(2) . . ?
C13 C14 H14 118.8 . . ?
C9 C14 H14 118.8 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 118.9(2) . . ?
C17 C16 P1 115.92(17) . . ?
C21 C16 P1 125.17(18) . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.4(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
C23 C22 C27 118.6(2) . . ?
C23 C22 P1 124.42(18) . . ?
C27 C22 P1 116.61(18) . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.5(2) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C22 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C30 122.6(2) . . ?
N2 C29 C28 117.4(2) . . ?
C30 C29 C28 119.9(2) . . ?
C31 C30 C35 119.7(2) . . ?
C31 C30 C29 121.3(2) . . ?
C35 C30 C29 119.0(2) . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.9(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.9(2) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 120.2(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 118.9(2) . . ?
C34 C35 C36 122.7(2) . . ?
C30 C35 C36 118.4(2) . . ?
C41 C36 C37 119.0(2) . . ?
C41 C36 C35 123.3(2) . . ?
C37 C36 C35 117.7(2) . . ?
N2 C37 C36 122.4(2) . . ?
N2 C37 C38 118.34(19) . . ?
C36 C37 C38 119.3(2) . . ?
C39 C38 C37 119.5(2) . . ?
C39 C38 P2 123.87(17) . . ?
C37 C38 P2 116.63(16) . . ?
C38 C39 C40 121.5(2) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C41 C40 C39 118.3(2) . . ?
C41 C40 C42 121.1(2) . . ?
C39 C40 C42 120.6(2) . . ?
C40 C41 C36 122.2(2) . . ?
C40 C41 H41 118.9 . . ?
C36 C41 H41 118.9 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 118.5(2) . . ?
C44 C43 P2 118.18(17) . . ?
C48 C43 P2 123.31(17) . . ?
C45 C44 C43 120.6(2) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 120.2(2) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 119.9(2) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.2(2) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 120.6(2) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C54 C49 C50 118.5(2) . . ?
C54 C49 P2 117.35(18) . . ?
C50 C49 P2 124.10(18) . . ?
C51 C50 C49 120.7(2) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C50 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 120.2(2) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 120.6(3) . . ?
C49 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
Cl1 C55 Cl2 112.07(17) . . ?
Cl1 C55 H55A 109.2 . . ?
Cl2 C55 H55A 109.2 . . ?
Cl1 C55 H55B 109.2 . . ?
Cl2 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
N1 Cu1 P1 85.43(5) . . ?
N1 Cu1 Br2 102.44(5) . . ?
P1 Cu1 Br2 125.13(2) . . ?
N1 Cu1 Br1 124.26(5) . . ?
P1 Cu1 Br1 117.02(2) . . ?
Br2 Cu1 Br1 102.848(13) . . ?
N1 Cu1 Cu2 156.06(5) . . ?
P1 Cu1 Cu2 116.16(2) . . ?
Br2 Cu1 Cu2 57.431(11) . . ?
Br1 Cu1 Cu2 56.939(10) . . ?
N2 Cu2 P2 84.59(5) . . ?
N2 Cu2 Br1 101.61(5) . . ?
P2 Cu2 Br1 127.37(2) . . ?
N2 Cu2 Br2 119.72(5) . . ?
P2 Cu2 Br2 118.35(2) . . ?
Br1 Cu2 Br2 103.638(12) . . ?
N2 Cu2 Cu1 153.12(5) . . ?
P2 Cu2 Cu1 121.17(2) . . ?
Br1 Cu2 Cu1 57.881(10) . . ?
Br2 Cu2 Cu1 57.466(10) . . ?
C2 N1 C10 119.97(19) . . ?
C2 N1 Cu1 124.09(16) . . ?
C10 N1 Cu1 115.10(14) . . ?
C29 N2 C37 119.52(19) . . ?
C29 N2 Cu2 124.91(15) . . ?
C37 N2 Cu2 113.96(14) . . ?
C16 P1 C11 103.18(10) . . ?
C16 P1 C22 106.63(10) . . ?
C11 P1 C22 102.44(10) . . ?
C16 P1 Cu1 126.04(8) . . ?
C11 P1 Cu1 99.19(7) . . ?
C22 P1 Cu1 115.47(8) . . ?
C49 P2 C43 103.12(10) . . ?
C49 P2 C38 104.03(10) . . ?
C43 P2 C38 104.29(10) . . ?
C49 P2 Cu2 129.15(8) . . ?
C43 P2 Cu2 114.57(7) . . ?
C38 P2 Cu2 98.53(7) . . ?

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_deh146_sq
_database_code_depnum_ccdc_archive 'CCDC 1872864'
_audit_update_record             
;
2018-10-12 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            
'bis(4-diphenylphosphinophenanthridine)copper(I) hexafluorophosphate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H38 Cl2 Cu F6 N2 P3'
_chemical_formula_weight         1020.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9750(7)
_cell_length_b                   14.2640(9)
_cell_length_c                   14.6788(9)
_cell_angle_alpha                79.362(3)
_cell_angle_beta                 77.748(3)
_cell_angle_gamma                88.708(3)
_cell_volume                     2407.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9035
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      31.70

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    0.725
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6984
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation.monochromator  'TRIUMPH curved--crystal'
_diffrn_source                   'fine--focus tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            148253
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.486
_diffrn_reflns_theta_max         32.176
_diffrn_reflns_theta_full        25.242
_diffrn_reflns.reduction_process narrow--frame
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16893
_reflns_number_gt                13252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+2.7423P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16893
_refine_ls_number_parameters     587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1156
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.39198(16) 0.93477(14) 0.19866(15) 0.0222(4) Uani 1 1 d . . . A 6
H1 H 0.3162 0.9196 0.2335 0.027 Uiso 1 1 calc R U . A 6
C2 C 0.41551(17) 1.02996(14) 0.14769(15) 0.0220(4) Uani 1 1 d . . . A 6
C3 C 0.32786(19) 1.09746(15) 0.14522(17) 0.0282(4) Uani 1 1 d . . . A 6
H3 H 0.2520 1.0801 0.1787 0.034 Uiso 1 1 calc R U . A 6
C4 C 0.3521(2) 1.18820(16) 0.09452(17) 0.0303(4) Uani 1 1 d . . . A 6
H4 H 0.2932 1.2338 0.0924 0.036 Uiso 1 1 calc R U . A 6
C5 C 0.4637(2) 1.21295(15) 0.04623(17) 0.0294(4) Uani 1 1 d . . . A 6
H5 H 0.4802 1.2759 0.0115 0.035 Uiso 1 1 calc R U . A 6
C6 C 0.55038(19) 1.14829(15) 0.04768(15) 0.0262(4) Uani 1 1 d . . . A 6
H6 H 0.6259 1.1673 0.0146 0.031 Uiso 1 1 calc R U . A 6
C7 C 0.52832(17) 1.05420(13) 0.09764(14) 0.0200(3) Uani 1 1 d . . . A 6
C8 C 0.61279(16) 0.97980(13) 0.09932(13) 0.0188(3) Uani 1 1 d . . . A 6
C9 C 0.57918(15) 0.88703(12) 0.15022(12) 0.0154(3) Uani 1 1 d . . . A 6
C10 C 0.65916(15) 0.81178(13) 0.14994(13) 0.0171(3) Uani 1 1 d . . . A 6
C11 C 0.76958(16) 0.83078(15) 0.09836(14) 0.0230(4) Uani 1 1 d . . . A 6
H11 H 0.8232 0.7807 0.0963 0.028 Uiso 1 1 calc R U . A 6
C12 C 0.80351(17) 0.92290(16) 0.04904(16) 0.0281(4) Uani 1 1 d . . . A 6
H12 H 0.8800 0.9349 0.0146 0.034 Uiso 1 1 calc R U . A 6
C13 C 0.72708(17) 0.99562(15) 0.05030(15) 0.0251(4) Uani 1 1 d . . . A 6
H13 H 0.7516 1.0579 0.0175 0.030 Uiso 1 1 calc R U . A 6
C14 C 0.66100(16) 0.60731(13) 0.14269(13) 0.0185(3) Uani 1 1 d . . . A 6
C15 C 0.77682(18) 0.58761(16) 0.11677(15) 0.0259(4) Uani 1 1 d . . . A 6
H15 H 0.8316 0.6205 0.1380 0.031 Uiso 1 1 calc R U . A 6
C16 C 0.8124(2) 0.52022(17) 0.06001(16) 0.0305(4) Uani 1 1 d . . . A 6
H16 H 0.8916 0.5087 0.0410 0.037 Uiso 1 1 calc R U . A 6
C17 C 0.7333(2) 0.46962(16) 0.03086(16) 0.0320(5) Uani 1 1 d . . . A 6
H17 H 0.7581 0.4230 -0.0074 0.038 Uiso 1 1 calc R U . A 6
C18 C 0.6182(2) 0.48729(16) 0.05776(17) 0.0305(5) Uani 1 1 d . . . A 6
H18 H 0.5636 0.4522 0.0386 0.037 Uiso 1 1 calc R U . A 6
C19 C 0.58170(18) 0.55661(14) 0.11304(15) 0.0239(4) Uani 1 1 d . . . A 6
H19 H 0.5025 0.5692 0.1304 0.029 Uiso 1 1 calc R U . A 6
C20 C 0.68636(16) 0.66833(14) 0.31285(13) 0.0193(3) Uani 1 1 d . . . A 6
C21 C 0.77545(18) 0.72329(17) 0.32266(15) 0.0269(4) Uani 1 1 d . . . A 6
H21 H 0.8060 0.7751 0.2735 0.032 Uiso 1 1 calc R U . A 6
C22 C 0.8208(2) 0.7032(2) 0.40424(18) 0.0353(5) Uani 1 1 d . . . A 6
H22 H 0.8818 0.7414 0.4104 0.042 Uiso 1 1 calc R U . A 6
C23 C 0.7772(2) 0.62811(19) 0.47585(17) 0.0346(5) Uani 1 1 d . . . A 6
H23 H 0.8073 0.6153 0.5317 0.042 Uiso 1 1 calc R U . A 6
C24 C 0.6896(2) 0.57140(17) 0.46623(17) 0.0322(5) Uani 1 1 d . . . A 6
H24 H 0.6607 0.5189 0.5150 0.039 Uiso 1 1 calc R U . A 6
C25 C 0.6439(2) 0.59112(15) 0.38534(15) 0.0263(4) Uani 1 1 d . . . A 6
H25 H 0.5837 0.5521 0.3792 0.032 Uiso 1 1 calc R U . A 6
C26 C 0.46853(16) 0.75047(14) 0.46005(13) 0.0197(3) Uani 1 1 d . . . A 6
H26 H 0.5375 0.7803 0.4225 0.024 Uiso 1 1 calc R U . A 6
C27 C 0.45416(16) 0.73718(14) 0.56045(13) 0.0192(3) Uani 1 1 d . . . A 6
C28 C 0.53992(18) 0.76802(16) 0.60150(15) 0.0252(4) Uani 1 1 d . . . A 6
H28 H 0.6091 0.7956 0.5622 0.030 Uiso 1 1 calc R U . A 6
C29 C 0.5230(2) 0.75794(17) 0.69863(16) 0.0296(4) Uani 1 1 d . . . A 6
H29 H 0.5799 0.7796 0.7265 0.036 Uiso 1 1 calc R U . A 6
C30 C 0.4213(2) 0.71550(18) 0.75629(15) 0.0311(5) Uani 1 1 d . . . A 6
H30 H 0.4100 0.7088 0.8232 0.037 Uiso 1 1 calc R U . A 6
C31 C 0.33755(19) 0.68336(16) 0.71745(14) 0.0258(4) Uani 1 1 d . . . A 6
H31 H 0.2700 0.6538 0.7577 0.031 Uiso 1 1 calc R U . A 6
C32 C 0.35193(16) 0.69429(13) 0.61803(13) 0.0181(3) Uani 1 1 d . . . A 6
C33 C 0.26713(15) 0.66575(13) 0.57046(12) 0.0169(3) Uani 1 1 d . . . A 6
C34 C 0.29164(15) 0.68166(12) 0.47019(12) 0.0150(3) Uani 1 1 d . . . A 6
C35 C 0.21110(15) 0.65483(12) 0.42093(12) 0.0153(3) Uani 1 1 d . . . A 6
C36 C 0.10836(16) 0.61254(14) 0.47181(13) 0.0194(3) Uani 1 1 d . . . A 6
H36 H 0.0543 0.5939 0.4393 0.023 Uiso 1 1 calc R U . A 6
C37 C 0.08369(17) 0.59707(15) 0.57097(14) 0.0237(4) Uani 1 1 d . . . A 6
H37 H 0.0128 0.5681 0.6053 0.028 Uiso 1 1 calc R U . A 6
C38 C 0.16115(17) 0.62345(15) 0.61948(13) 0.0220(4) Uani 1 1 d . . . A 6
H38 H 0.1427 0.6129 0.6868 0.026 Uiso 1 1 calc R U . A 6
C39 C 0.19714(16) 0.57876(13) 0.25503(12) 0.0176(3) Uani 1 1 d . . . A 6
C40 C 0.09490(16) 0.57325(14) 0.22450(13) 0.0206(3) Uani 1 1 d . . . A 6
H40 H 0.0442 0.6255 0.2240 0.025 Uiso 1 1 calc R U . A 6
C41 C 0.06756(18) 0.49092(16) 0.19487(14) 0.0249(4) Uani 1 1 d . . . A 6
H41 H -0.0014 0.4877 0.1733 0.030 Uiso 1 1 calc R U . A 6
C42 C 0.1396(2) 0.41384(15) 0.19643(15) 0.0286(4) Uani 1 1 d . . . A 6
H42 H 0.1204 0.3582 0.1757 0.034 Uiso 1 1 calc R U . A 6
C43 C 0.2400(2) 0.41796(16) 0.22829(18) 0.0315(5) Uani 1 1 d . . . A 6
H43 H 0.2888 0.3645 0.2310 0.038 Uiso 1 1 calc R U . A 6
C44 C 0.26939(19) 0.50089(15) 0.25641(16) 0.0257(4) Uani 1 1 d . . . A 6
H44 H 0.3392 0.5042 0.2766 0.031 Uiso 1 1 calc R U . A 6
C45 C 0.14785(15) 0.77868(13) 0.26553(12) 0.0164(3) Uani 1 1 d . . . A 6
C46 C 0.10009(19) 0.83161(15) 0.33486(14) 0.0244(4) Uani 1 1 d . . . A 6
H46 H 0.1134 0.8137 0.3972 0.029 Uiso 1 1 calc R U . A 6
C47 C 0.0334(2) 0.91008(17) 0.31352(17) 0.0325(5) Uani 1 1 d . . . A 6
H47 H 0.0015 0.9457 0.3612 0.039 Uiso 1 1 calc R U . A 6
C48 C 0.0132(2) 0.93677(17) 0.22277(17) 0.0320(5) Uani 1 1 d . . . A 6
H48 H -0.0331 0.9901 0.2083 0.038 Uiso 1 1 calc R U . A 6
C49 C 0.06058(19) 0.88536(16) 0.15361(16) 0.0283(4) Uani 1 1 d . . . A 6
H49 H 0.0466 0.9036 0.0915 0.034 Uiso 1 1 calc R U . A 6
C50 C 0.12881(17) 0.80677(15) 0.17377(13) 0.0219(4) Uani 1 1 d . . . A 6
H50 H 0.1622 0.7726 0.1253 0.026 Uiso 1 1 calc R U . A 6
C51 C 1.0406(3) 0.1732(3) 0.3467(2) 0.0542(8) Uani 1 1 d . . . B 6
H51A H 1.0524 0.1433 0.2897 0.065 Uiso 1 1 calc R U . B 6
H51B H 1.0244 0.2414 0.3273 0.065 Uiso 1 1 calc R U . B 6
Cl3 Cl 1.16392(12) 0.16359(15) 0.39080(10) 0.1204(6) Uani 1 1 d . . . B 6
Cl4 Cl 0.92335(8) 0.11835(6) 0.43015(5) 0.05130(18) Uani 1 1 d . . . B 6
Cu1 Cu 0.42659(2) 0.72922(2) 0.26986(2) 0.01565(5) Uani 1 1 d . . . A 6
F1 F 0.93725(13) 0.12449(11) 0.06598(12) 0.0382(3) Uani 1 1 d . . . C 6
F2 F 1.05672(12) 0.21130(11) 0.11928(11) 0.0376(3) Uani 1 1 d . . . C 6
F3 F 0.98350(14) 0.27671(13) -0.00701(11) 0.0451(4) Uani 1 1 d . . . C 6
F4 F 0.80481(12) 0.24037(11) 0.07833(12) 0.0377(3) Uani 1 1 d . . . C 6
F5 F 0.87780(14) 0.17380(12) 0.20534(11) 0.0426(4) Uani 1 1 d . . . C 6
F6 F 0.92386(13) 0.32623(11) 0.13384(13) 0.0440(4) Uani 1 1 d . . . C 6
N1 N 0.46707(13) 0.86694(11) 0.20096(11) 0.0181(3) Uani 1 1 d . . . A 6
N2 N 0.39396(13) 0.72471(11) 0.41582(11) 0.0169(3) Uani 1 1 d . . . A 6
P1 P 0.60768(4) 0.69440(3) 0.21741(3) 0.01588(9) Uani 1 1 d . . . A 6
P2 P 0.24627(4) 0.68332(3) 0.29115(3) 0.01428(8) Uani 1 1 d . . . A 6
P3 P 0.93022(4) 0.22609(4) 0.09920(4) 0.02295(10) Uani 1 1 d . . . C 6


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.307(2) . ?
C1 C2 1.427(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.410(3) . ?
C2 C7 1.411(3) . ?
C3 C4 1.372(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.450(3) . ?
C8 C13 1.406(3) . ?
C8 C9 1.415(2) . ?
C9 N1 1.398(2) . ?
C9 C10 1.422(2) . ?
C10 C11 1.382(3) . ?
C10 P1 1.8275(18) . ?
C11 C12 1.401(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.368(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.392(3) . ?
C14 C15 1.395(3) . ?
C14 P1 1.8230(19) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.385(3) . ?
C20 C25 1.402(3) . ?
C20 P1 1.8278(19) . ?
C21 C22 1.398(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 N2 1.305(2) . ?
C26 C27 1.424(3) . ?
C26 H26 0.9500 . ?
C27 C32 1.411(3) . ?
C27 C28 1.411(3) . ?
C28 C29 1.377(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.405(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.412(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.452(2) . ?
C33 C38 1.407(3) . ?
C33 C34 1.414(2) . ?
C34 N2 1.398(2) . ?
C34 C35 1.419(2) . ?
C35 C36 1.383(2) . ?
C35 P2 1.8311(18) . ?
C36 C37 1.399(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.392(3) . ?
C39 C40 1.399(3) . ?
C39 P2 1.8209(18) . ?
C40 C41 1.393(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.396(3) . ?
C45 C50 1.398(3) . ?
C45 P2 1.8187(18) . ?
C46 C47 1.387(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.397(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 Cl3 1.727(4) . ?
C51 Cl4 1.747(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
Cu1 N1 2.0538(16) . ?
Cu1 N2 2.0837(15) . ?
Cu1 P2 2.2115(5) . ?
Cu1 P1 2.2195(5) . ?
F1 P3 1.6071(15) . ?
F2 P3 1.6057(14) . ?
F3 P3 1.5943(16) . ?
F4 P3 1.5966(14) . ?
F5 P3 1.5983(16) . ?
F6 P3 1.5974(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 124.76(18) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C3 C2 C7 120.75(18) . . ?
C3 C2 C1 120.97(19) . . ?
C7 C2 C1 118.26(17) . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 117.69(18) . . ?
C6 C7 C8 124.56(19) . . ?
C2 C7 C8 117.73(17) . . ?
C13 C8 C9 118.33(17) . . ?
C13 C8 C7 122.45(17) . . ?
C9 C8 C7 119.20(17) . . ?
N1 C9 C8 121.07(16) . . ?
N1 C9 C10 118.54(15) . . ?
C8 C9 C10 120.39(16) . . ?
C11 C10 C9 118.81(17) . . ?
C11 C10 P1 123.98(15) . . ?
C9 C10 P1 117.21(13) . . ?
C10 C11 C12 120.90(19) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 120.34(18) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 121.19(18) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C19 C14 C15 119.06(18) . . ?
C19 C14 P1 118.07(15) . . ?
C15 C14 P1 122.84(15) . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 119.6(2) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.2(2) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C25 118.89(18) . . ?
C21 C20 P1 125.27(16) . . ?
C25 C20 P1 115.55(15) . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
N2 C26 C27 124.82(17) . . ?
N2 C26 H26 117.6 . . ?
C27 C26 H26 117.6 . . ?
C32 C27 C28 120.64(17) . . ?
C32 C27 C26 118.86(16) . . ?
C28 C27 C26 120.48(18) . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 119.76(19) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 121.2(2) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 120.2(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 118.38(17) . . ?
C27 C32 C33 117.36(16) . . ?
C31 C32 C33 124.25(18) . . ?
C38 C33 C34 118.32(16) . . ?
C38 C33 C32 123.05(16) . . ?
C34 C33 C32 118.64(16) . . ?
N2 C34 C33 122.14(15) . . ?
N2 C34 C35 117.43(15) . . ?
C33 C34 C35 120.43(16) . . ?
C36 C35 C34 119.44(16) . . ?
C36 C35 P2 122.78(14) . . ?
C34 C35 P2 117.72(13) . . ?
C35 C36 C37 120.25(17) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.73(18) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C33 120.83(17) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
C44 C39 C40 119.13(17) . . ?
C44 C39 P2 116.36(14) . . ?
C40 C39 P2 124.49(15) . . ?
C41 C40 C39 119.80(19) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C42 C41 C40 120.79(19) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 119.81(19) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 119.9(2) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C39 C44 C43 120.6(2) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C50 118.96(17) . . ?
C46 C45 P2 120.13(14) . . ?
C50 C45 P2 120.54(14) . . ?
C47 C46 C45 120.63(19) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 120.2(2) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 119.6(2) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 120.83(19) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C45 119.73(19) . . ?
C49 C50 H50 120.1 . . ?
C45 C50 H50 120.1 . . ?
Cl3 C51 Cl4 111.97(18) . . ?
Cl3 C51 H51A 109.2 . . ?
Cl4 C51 H51A 109.2 . . ?
Cl3 C51 H51B 109.2 . . ?
Cl4 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
N1 Cu1 N2 109.20(6) . . ?
N1 Cu1 P2 116.41(5) . . ?
N2 Cu1 P2 86.34(4) . . ?
N1 Cu1 P1 87.31(5) . . ?
N2 Cu1 P1 110.26(5) . . ?
P2 Cu1 P1 145.49(2) . . ?
C1 N1 C9 118.94(16) . . ?
C1 N1 Cu1 123.11(13) . . ?
C9 N1 Cu1 117.86(12) . . ?
C26 N2 C34 118.17(16) . . ?
C26 N2 Cu1 123.57(13) . . ?
C34 N2 Cu1 117.84(11) . . ?
C14 P1 C10 107.16(9) . . ?
C14 P1 C20 103.54(8) . . ?
C10 P1 C20 105.86(9) . . ?
C14 P1 Cu1 127.20(6) . . ?
C10 P1 Cu1 99.06(6) . . ?
C20 P1 Cu1 112.24(6) . . ?
C45 P2 C39 106.93(8) . . ?
C45 P2 C35 102.33(8) . . ?
C39 P2 C35 104.09(8) . . ?
C45 P2 Cu1 115.10(6) . . ?
C39 P2 Cu1 125.61(6) . . ?
C35 P2 Cu1 99.12(6) . . ?
F3 P3 F4 89.98(9) . . ?
F3 P3 F6 90.90(10) . . ?
F4 P3 F6 90.40(8) . . ?
F3 P3 F5 179.08(10) . . ?
F4 P3 F5 90.43(9) . . ?
F6 P3 F5 89.92(10) . . ?
F3 P3 F2 89.66(9) . . ?
F4 P3 F2 179.45(9) . . ?
F6 P3 F2 90.02(8) . . ?
F5 P3 F2 89.92(9) . . ?
F3 P3 F1 89.86(9) . . ?
F4 P3 F1 90.21(8) . . ?
F6 P3 F1 179.03(10) . . ?
F5 P3 F1 89.32(9) . . ?
F2 P3 F1 89.37(8) . . ?

_refine_diff_density_max         1.851
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.083



####################################################################### 
# 
# 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_deh076_sq
_database_code_depnum_ccdc_archive 'CCDC 1872868'
_audit_update_record             
;
2018-10-12 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H32 B0.50 Cu0.50 N P'
_chemical_formula_weight         582.80

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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7490(4)
_cell_length_b                   16.2954(6)
_cell_length_c                   17.8418(6)
_cell_angle_alpha                66.5173(19)
_cell_angle_beta                 87.826(2)
_cell_angle_gamma                88.676(2)
_cell_volume                     3130.62(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             1220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.446
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7063
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            144753
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.197
_diffrn_reflns_theta_max         29.718
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17714
_reflns_number_gt                11482
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+0.7349P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17714
_refine_ls_number_parameters     761
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.9866(2) 0.85689(17) 0.26115(16) 0.0203(5) Uani 1 1 d . . . . .
C1 C 0.7458(2) 0.15585(16) 0.17935(17) 0.0292(6) Uani 1 1 d . . . . .
H1A H 0.679101 0.160061 0.212377 0.044 Uiso 1 1 calc R U . . .
H1B H 0.789192 0.101367 0.209965 0.044 Uiso 1 1 calc R U . . .
H1C H 0.720764 0.153763 0.128373 0.044 Uiso 1 1 calc R U . . .
C2 C 0.81957(18) 0.23584(14) 0.16003(14) 0.0197(5) Uani 1 1 d . . . . .
C3 C 0.92000(18) 0.24765(14) 0.10769(13) 0.0189(4) Uani 1 1 d . . . . .
C4 C 0.9470(2) 0.18780(16) 0.07001(15) 0.0259(5) Uani 1 1 d . . . . .
H4 H 0.898441 0.138722 0.079131 0.031 Uiso 1 1 calc R U . . .
C5 C 1.0426(2) 0.19977(17) 0.02048(15) 0.0311(6) Uani 1 1 d . . . . .
H5 H 1.060592 0.158694 -0.003985 0.037 Uiso 1 1 calc R U . . .
C6 C 1.1131(2) 0.27215(19) 0.00611(16) 0.0336(6) Uani 1 1 d . . . . .
H6 H 1.179166 0.280322 -0.028400 0.040 Uiso 1 1 calc R U . . .
C7 C 1.0885(2) 0.33193(17) 0.04110(15) 0.0279(5) Uani 1 1 d . . . . .
H7 H 1.137302 0.381342 0.030179 0.033 Uiso 1 1 calc R U . . .
C8 C 0.99198(18) 0.32082(15) 0.09291(13) 0.0190(5) Uani 1 1 d . . . . .
C9 C 0.96214(18) 0.38074(14) 0.13312(13) 0.0172(4) Uani 1 1 d . . . . .
C10 C 0.86175(17) 0.36485(14) 0.18165(13) 0.0160(4) Uani 1 1 d . . . . .
C11 C 0.83062(17) 0.42316(14) 0.22081(13) 0.0158(4) Uani 1 1 d . . . . .
C12 C 0.89974(18) 0.49451(15) 0.20976(13) 0.0194(5) Uani 1 1 d . . . . .
H12 H 0.878155 0.533744 0.235531 0.023 Uiso 1 1 calc R U . . .
C13 C 0.99997(19) 0.51119(15) 0.16223(14) 0.0224(5) Uani 1 1 d . . . . .
C14 C 1.02993(19) 0.45432(15) 0.12448(14) 0.0219(5) Uani 1 1 d . . . . .
H14 H 1.098106 0.465052 0.091771 0.026 Uiso 1 1 calc R U . . .
C15 C 1.0705(2) 0.59134(18) 0.15156(18) 0.0358(6) Uani 1 1 d . . . . .
H15A H 1.132205 0.572844 0.190524 0.054 Uiso 1 1 calc R U . . .
H15B H 1.022302 0.636073 0.161504 0.054 Uiso 1 1 calc R U . . .
H15C H 1.102996 0.617242 0.095691 0.054 Uiso 1 1 calc R U . . .
C16 C 0.65419(18) 0.52457(15) 0.25184(14) 0.0193(5) Uani 1 1 d . . . . .
C17 C 0.6157(2) 0.57510(16) 0.17422(16) 0.0278(5) Uani 1 1 d . . . . .
H17 H 0.600334 0.546591 0.138532 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5995(2) 0.66607(18) 0.14823(18) 0.0397(7) Uani 1 1 d . . . . .
H18 H 0.573232 0.699804 0.094820 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6211(3) 0.70817(19) 0.1989(2) 0.0530(9) Uani 1 1 d . . . . .
H19 H 0.611070 0.771117 0.180488 0.064 Uiso 1 1 calc R U . . .
C20 C 0.6574(3) 0.6588(2) 0.2770(2) 0.0534(9) Uani 1 1 d . . . . .
H20 H 0.671403 0.687994 0.312402 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6737(2) 0.56709(17) 0.30424(17) 0.0335(6) Uani 1 1 d . . . . .
H21 H 0.698070 0.533413 0.358203 0.040 Uiso 1 1 calc R U . . .
C22 C 0.72453(19) 0.36508(14) 0.38448(13) 0.0190(5) Uani 1 1 d . . . . .
C23 C 0.8325(2) 0.36724(15) 0.41312(14) 0.0230(5) Uani 1 1 d . . . . .
H23 H 0.893891 0.393106 0.375385 0.028 Uiso 1 1 calc R U . . .
C24 C 0.8510(2) 0.33191(17) 0.49630(15) 0.0307(6) Uani 1 1 d . . . . .
H24 H 0.924946 0.333266 0.515489 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7619(3) 0.29476(18) 0.55122(16) 0.0378(7) Uani 1 1 d . . . . .
H25 H 0.774840 0.269643 0.608233 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6535(3) 0.29395(19) 0.52356(16) 0.0403(7) Uani 1 1 d . . . . .
H26 H 0.591909 0.269581 0.561583 0.048 Uiso 1 1 calc R U . . .
C27 C 0.6350(2) 0.32856(17) 0.44071(15) 0.0295(6) Uani 1 1 d . . . . .
H27 H 0.560745 0.327477 0.421893 0.035 Uiso 1 1 calc R U . . .
C28 C 0.7361(2) 0.13951(17) 0.39996(16) 0.0299(6) Uani 1 1 d . . . . .
H28A H 0.759516 0.172202 0.342518 0.045 Uiso 1 1 calc R U . . .
H28B H 0.755082 0.075925 0.416761 0.045 Uiso 1 1 calc R U . . .
H28C H 0.775948 0.163436 0.434044 0.045 Uiso 1 1 calc R U . . .
C29 C 0.60992(19) 0.15020(14) 0.41001(14) 0.0210(5) Uani 1 1 d . . . . .
C30 C 0.5549(2) 0.10726(15) 0.48974(14) 0.0221(5) Uani 1 1 d . . . . .
C31 C 0.6174(2) 0.05334(16) 0.55835(15) 0.0300(6) Uani 1 1 d . . . . .
H31 H 0.696399 0.042878 0.552073 0.036 Uiso 1 1 calc R U . . .
C32 C 0.5645(3) 0.01599(17) 0.63409(16) 0.0367(6) Uani 1 1 d . . . . .
H32 H 0.607031 -0.019902 0.680179 0.044 Uiso 1 1 calc R U . . .
C33 C 0.4485(3) 0.03054(17) 0.64363(15) 0.0357(6) Uani 1 1 d . . . . .
H33 H 0.412409 0.003977 0.696221 0.043 Uiso 1 1 calc R U . . .
C34 C 0.3860(2) 0.08270(16) 0.57805(14) 0.0293(6) Uani 1 1 d . . . . .
H34 H 0.307067 0.092204 0.585506 0.035 Uiso 1 1 calc R U . . .
C35 C 0.4382(2) 0.12244(15) 0.49942(13) 0.0218(5) Uani 1 1 d . . . . .
C36 C 0.37611(19) 0.17899(14) 0.42800(13) 0.0179(4) Uani 1 1 d . . . . .
C37 C 0.43696(17) 0.21451(14) 0.35242(13) 0.0163(4) Uani 1 1 d . . . . .
C38 C 0.37890(17) 0.26779(14) 0.28084(13) 0.0159(4) Uani 1 1 d . . . . .
C39 C 0.26492(18) 0.28829(15) 0.28671(14) 0.0192(5) Uani 1 1 d . . . . .
H39 H 0.226591 0.324763 0.238632 0.023 Uiso 1 1 calc R U . . .
C40 C 0.20488(19) 0.25654(15) 0.36177(14) 0.0218(5) Uani 1 1 d . . . . .
C41 C 0.26037(19) 0.20132(15) 0.43038(14) 0.0220(5) Uani 1 1 d . . . . .
H41 H 0.218952 0.177466 0.481124 0.026 Uiso 1 1 calc R U . . .
C42 C 0.0825(2) 0.28397(18) 0.36613(16) 0.0331(6) Uani 1 1 d . . . . .
H42A H 0.050037 0.249553 0.420913 0.050 Uiso 1 1 calc R U . . .
H42B H 0.039403 0.272297 0.325518 0.050 Uiso 1 1 calc R U . . .
H42C H 0.078460 0.347945 0.354810 0.050 Uiso 1 1 calc R U . . .
C43 C 0.41797(18) 0.22238(14) 0.14311(13) 0.0177(4) Uani 1 1 d . . . . .
C44 C 0.3230(2) 0.16782(16) 0.17264(15) 0.0249(5) Uani 1 1 d . . . . .
H44 H 0.274763 0.174087 0.214028 0.030 Uiso 1 1 calc R U . . .
C45 C 0.2984(2) 0.10468(18) 0.14220(17) 0.0359(6) Uani 1 1 d . . . . .
H45 H 0.234179 0.067143 0.163441 0.043 Uiso 1 1 calc R U . . .
C46 C 0.3664(3) 0.09580(18) 0.08134(17) 0.0383(7) Uani 1 1 d . . . . .
H46 H 0.348898 0.052477 0.060415 0.046 Uiso 1 1 calc R U . . .
C47 C 0.4598(3) 0.14991(18) 0.05082(16) 0.0370(7) Uani 1 1 d . . . . .
H47 H 0.506519 0.144062 0.008535 0.044 Uiso 1 1 calc R U . . .
C48 C 0.4862(2) 0.21283(16) 0.08146(14) 0.0272(5) Uani 1 1 d . . . . .
H48 H 0.551044 0.249642 0.060310 0.033 Uiso 1 1 calc R U . . .
C49 C 0.39324(17) 0.40903(14) 0.11881(13) 0.0178(4) Uani 1 1 d . . . . .
C50 C 0.36097(19) 0.42646(16) 0.03973(14) 0.0226(5) Uani 1 1 d . . . . .
H50 H 0.365953 0.380634 0.019498 0.027 Uiso 1 1 calc R U . . .
C51 C 0.3212(2) 0.51150(17) -0.00979(15) 0.0290(6) Uani 1 1 d . . . . .
H51 H 0.298457 0.523100 -0.063630 0.035 Uiso 1 1 calc R U . . .
C52 C 0.3147(2) 0.57839(16) 0.01817(15) 0.0274(5) Uani 1 1 d . . . . .
H52 H 0.287535 0.636087 -0.016134 0.033 Uiso 1 1 calc R U . . .
C53 C 0.3477(2) 0.56182(16) 0.09661(16) 0.0286(5) Uani 1 1 d . . . . .
H53 H 0.343660 0.608232 0.116135 0.034 Uiso 1 1 calc R U . . .
C54 C 0.38645(19) 0.47760(15) 0.14647(15) 0.0244(5) Uani 1 1 d . . . . .
H54 H 0.408732 0.466464 0.200315 0.029 Uiso 1 1 calc R U . . .
C55 C 1.1088(2) 0.84772(15) 0.21660(14) 0.0229(5) Uani 1 1 d . . . . .
C56 C 1.2138(2) 0.86961(17) 0.23878(16) 0.0301(6) Uani 1 1 d . . . . .
H56 H 1.213956 0.895518 0.277969 0.036 Uiso 1 1 calc R U . . .
C57 C 1.3173(2) 0.8549(2) 0.20567(19) 0.0430(7) Uani 1 1 d . . . . .
H57 H 1.386346 0.869995 0.222897 0.052 Uiso 1 1 calc R U . . .
C58 C 1.3202(3) 0.8183(2) 0.14793(19) 0.0466(8) Uani 1 1 d . . . . .
H58 H 1.390898 0.808326 0.125156 0.056 Uiso 1 1 calc R U . . .
C59 C 1.2189(3) 0.79645(19) 0.12355(16) 0.0387(7) Uani 1 1 d . . . . .
H59 H 1.219656 0.771531 0.083614 0.046 Uiso 1 1 calc R U . . .
C60 C 1.1165(2) 0.81098(16) 0.15752(15) 0.0277(5) Uani 1 1 d . . . . .
H60 H 1.048064 0.795298 0.139981 0.033 Uiso 1 1 calc R U . . .
C61 C 1.00594(18) 0.92582(15) 0.30662(14) 0.0208(5) Uani 1 1 d . . . . .
C62 C 1.0137(2) 1.01775(16) 0.26027(15) 0.0264(5) Uani 1 1 d . . . . .
H62 H 0.999813 1.039561 0.203472 0.032 Uiso 1 1 calc R U . . .
C63 C 1.0406(2) 1.07885(17) 0.29307(16) 0.0314(6) Uani 1 1 d . . . . .
H63 H 1.046368 1.140685 0.258822 0.038 Uiso 1 1 calc R U . . .
C64 C 1.0591(2) 1.04931(18) 0.37576(17) 0.0330(6) Uani 1 1 d . . . . .
H64 H 1.076741 1.090542 0.399048 0.040 Uiso 1 1 calc R U . . .
C65 C 1.0515(2) 0.95912(17) 0.42399(16) 0.0303(6) Uani 1 1 d . . . . .
H65 H 1.064052 0.937979 0.480929 0.036 Uiso 1 1 calc R U . . .
C66 C 1.0257(2) 0.89914(16) 0.38984(14) 0.0249(5) Uani 1 1 d . . . . .
H66 H 1.021279 0.837328 0.424413 0.030 Uiso 1 1 calc R U . . .
C67 C 0.94831(19) 0.75684(15) 0.32807(13) 0.0209(5) Uani 1 1 d . . . . .
C68 C 0.9938(2) 0.67674(15) 0.32748(14) 0.0250(5) Uani 1 1 d . . . . .
H68 H 1.050429 0.679814 0.287015 0.030 Uiso 1 1 calc R U . . .
C69 C 0.9594(2) 0.59286(16) 0.38377(16) 0.0314(6) Uani 1 1 d . . . . .
H69 H 0.992884 0.540411 0.381133 0.038 Uiso 1 1 calc R U . . .
C70 C 0.8773(2) 0.58539(17) 0.44316(16) 0.0346(6) Uani 1 1 d . . . . .
H70 H 0.853600 0.528142 0.481293 0.042 Uiso 1 1 calc R U . . .
C71 C 0.8296(2) 0.66237(18) 0.44665(16) 0.0328(6) Uani 1 1 d . . . . .
H71 H 0.772968 0.658423 0.487369 0.039 Uiso 1 1 calc R U . . .
C72 C 0.8652(2) 0.74523(16) 0.39022(14) 0.0256(5) Uani 1 1 d . . . . .
H72 H 0.831441 0.797185 0.393732 0.031 Uiso 1 1 calc R U . . .
C73 C 0.8856(2) 0.90090(14) 0.19412(14) 0.0212(5) Uani 1 1 d . . . . .
C74 C 0.7703(2) 0.89857(16) 0.21846(15) 0.0270(5) Uani 1 1 d . . . . .
H74 H 0.749968 0.866823 0.274602 0.032 Uiso 1 1 calc R U . . .
C75 C 0.6843(2) 0.94053(17) 0.16435(16) 0.0300(6) Uani 1 1 d . . . . .
H75 H 0.607488 0.937832 0.183841 0.036 Uiso 1 1 calc R U . . .
C76 C 0.7111(2) 0.98628(16) 0.08187(16) 0.0300(6) Uani 1 1 d . . . . .
H76 H 0.652884 1.014449 0.044333 0.036 Uiso 1 1 calc R U . . .
C77 C 0.8226(2) 0.99044(16) 0.05507(15) 0.0300(6) Uani 1 1 d . . . . .
H77 H 0.841723 1.021780 -0.001322 0.036 Uiso 1 1 calc R U . . .
C78 C 0.9081(2) 0.94882(16) 0.11026(14) 0.0261(5) Uani 1 1 d . . . . .
H78 H 0.984705 0.953162 0.090156 0.031 Uiso 1 1 calc R U . . .
Cu1 Cu 0.62729(2) 0.30177(2) 0.23864(2) 0.01724(8) Uani 1 1 d . . . . .
N1 N 0.78975(14) 0.29303(12) 0.19255(11) 0.0165(4) Uani 1 1 d . . . . .
N2 N 0.55421(15) 0.20117(12) 0.34537(11) 0.0175(4) Uani 1 1 d . . . . .
P1 P 0.69319(5) 0.40776(4) 0.27659(3) 0.01609(12) Uani 1 1 d . . . . .
P2 P 0.45966(4) 0.30350(4) 0.18400(3) 0.01500(12) 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
B1 C55 1.647(3) . ?
B1 C61 1.650(3) . ?
B1 C67 1.652(3) . ?
B1 C73 1.655(3) . ?
C1 C2 1.497(3) . ?
C2 N1 1.315(3) . ?
C2 C3 1.444(3) . ?
C3 C8 1.409(3) . ?
C3 C4 1.413(3) . ?
C4 C5 1.370(4) . ?
C5 C6 1.390(4) . ?
C6 C7 1.371(3) . ?
C7 C8 1.404(3) . ?
C8 C9 1.454(3) . ?
C9 C10 1.402(3) . ?
C9 C14 1.408(3) . ?
C10 N1 1.405(3) . ?
C10 C11 1.421(3) . ?
C11 C12 1.378(3) . ?
C11 P1 1.833(2) . ?
C12 C13 1.391(3) . ?
C13 C14 1.379(3) . ?
C13 C15 1.506(3) . ?
C16 C17 1.386(3) . ?
C16 C21 1.395(3) . ?
C16 P1 1.826(2) . ?
C17 C18 1.376(4) . ?
C18 C19 1.369(4) . ?
C19 C20 1.380(4) . ?
C20 C21 1.387(4) . ?
C22 C23 1.392(3) . ?
C22 C27 1.393(3) . ?
C22 P1 1.817(2) . ?
C23 C24 1.385(3) . ?
C24 C25 1.379(4) . ?
C25 C26 1.385(4) . ?
C26 C27 1.380(4) . ?
C28 C29 1.500(3) . ?
C29 N2 1.310(3) . ?
C29 C30 1.445(3) . ?
C30 C35 1.404(3) . ?
C30 C31 1.411(3) . ?
C31 C32 1.372(4) . ?
C32 C33 1.393(4) . ?
C33 C34 1.369(4) . ?
C34 C35 1.411(3) . ?
C35 C36 1.452(3) . ?
C36 C41 1.403(3) . ?
C36 C37 1.410(3) . ?
C37 N2 1.398(3) . ?
C37 C38 1.416(3) . ?
C38 C39 1.383(3) . ?
C38 P2 1.823(2) . ?
C39 C40 1.397(3) . ?
C40 C41 1.374(3) . ?
C40 C42 1.504(3) . ?
C43 C48 1.393(3) . ?
C43 C44 1.393(3) . ?
C43 P2 1.829(2) . ?
C44 C45 1.381(3) . ?
C45 C46 1.375(4) . ?
C46 C47 1.377(4) . ?
C47 C48 1.386(4) . ?
C49 C54 1.389(3) . ?
C49 C50 1.390(3) . ?
C49 P2 1.825(2) . ?
C50 C51 1.394(3) . ?
C51 C52 1.367(4) . ?
C52 C53 1.385(4) . ?
C53 C54 1.383(3) . ?
C55 C60 1.404(3) . ?
C55 C56 1.405(3) . ?
C56 C57 1.390(4) . ?
C57 C58 1.379(4) . ?
C58 C59 1.384(4) . ?
C59 C60 1.384(4) . ?
C61 C62 1.396(3) . ?
C61 C66 1.398(3) . ?
C62 C63 1.388(3) . ?
C63 C64 1.382(4) . ?
C64 C65 1.379(4) . ?
C65 C66 1.386(3) . ?
C67 C68 1.403(3) . ?
C67 C72 1.407(3) . ?
C68 C69 1.393(3) . ?
C69 C70 1.376(4) . ?
C70 C71 1.385(4) . ?
C71 C72 1.387(3) . ?
C73 C78 1.402(3) . ?
C73 C74 1.403(3) . ?
C74 C75 1.392(3) . ?
C75 C76 1.386(4) . ?
C76 C77 1.371(4) . ?
C77 C78 1.397(3) . ?
Cu1 N1 2.0740(18) . ?
Cu1 N2 2.1222(18) . ?
Cu1 P2 2.2251(6) . ?
Cu1 P1 2.2527(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
C55 B1 C61 107.51(18) . . ?
C55 B1 C67 108.89(18) . . ?
C61 B1 C67 111.10(18) . . ?
C55 B1 C73 111.94(19) . . ?
C61 B1 C73 107.27(18) . . ?
C67 B1 C73 110.11(18) . . ?
N1 C2 C3 122.36(19) . . ?
N1 C2 C1 117.7(2) . . ?
C3 C2 C1 119.9(2) . . ?
C8 C3 C4 119.1(2) . . ?
C8 C3 C2 119.57(19) . . ?
C4 C3 C2 121.3(2) . . ?
C5 C4 C3 120.7(2) . . ?
C4 C5 C6 119.8(2) . . ?
C7 C6 C5 120.8(2) . . ?
C6 C7 C8 120.6(2) . . ?
C7 C8 C3 118.9(2) . . ?
C7 C8 C9 123.4(2) . . ?
C3 C8 C9 117.71(19) . . ?
C10 C9 C14 119.0(2) . . ?
C10 C9 C8 118.63(19) . . ?
C14 C9 C8 122.4(2) . . ?
C9 C10 N1 122.05(19) . . ?
C9 C10 C11 119.45(18) . . ?
N1 C10 C11 118.50(18) . . ?
C12 C11 C10 119.06(19) . . ?
C12 C11 P1 121.62(16) . . ?
C10 C11 P1 119.06(15) . . ?
C11 C12 C13 122.4(2) . . ?
C14 C13 C12 118.3(2) . . ?
C14 C13 C15 122.0(2) . . ?
C12 C13 C15 119.6(2) . . ?
C13 C14 C9 121.8(2) . . ?
C17 C16 C21 118.9(2) . . ?
C17 C16 P1 118.14(17) . . ?
C21 C16 P1 122.55(18) . . ?
C18 C17 C16 120.8(2) . . ?
C19 C18 C17 120.3(3) . . ?
C18 C19 C20 119.7(3) . . ?
C19 C20 C21 120.6(3) . . ?
C20 C21 C16 119.6(3) . . ?
C23 C22 C27 119.0(2) . . ?
C23 C22 P1 123.39(17) . . ?
C27 C22 P1 117.61(17) . . ?
C24 C23 C22 120.4(2) . . ?
C25 C24 C23 119.9(2) . . ?
C24 C25 C26 120.2(2) . . ?
C27 C26 C25 119.9(3) . . ?
C26 C27 C22 120.5(2) . . ?
N2 C29 C30 122.4(2) . . ?
N2 C29 C28 117.8(2) . . ?
C30 C29 C28 119.8(2) . . ?
C35 C30 C31 119.6(2) . . ?
C35 C30 C29 119.2(2) . . ?
C31 C30 C29 121.1(2) . . ?
C32 C31 C30 120.2(2) . . ?
C31 C32 C33 120.2(2) . . ?
C34 C33 C32 120.7(2) . . ?
C33 C34 C35 120.4(3) . . ?
C30 C35 C34 118.9(2) . . ?
C30 C35 C36 118.5(2) . . ?
C34 C35 C36 122.6(2) . . ?
C41 C36 C37 118.6(2) . . ?
C41 C36 C35 123.8(2) . . ?
C37 C36 C35 117.6(2) . . ?
N2 C37 C36 122.43(19) . . ?
N2 C37 C38 118.11(19) . . ?
C36 C37 C38 119.44(19) . . ?
C39 C38 C37 119.6(2) . . ?
C39 C38 P2 123.24(17) . . ?
C37 C38 P2 117.18(15) . . ?
C38 C39 C40 121.5(2) . . ?
C41 C40 C39 118.6(2) . . ?
C41 C40 C42 121.6(2) . . ?
C39 C40 C42 119.8(2) . . ?
C40 C41 C36 122.2(2) . . ?
C48 C43 C44 118.6(2) . . ?
C48 C43 P2 118.51(17) . . ?
C44 C43 P2 122.89(17) . . ?
C45 C44 C43 120.5(2) . . ?
C46 C45 C44 120.4(3) . . ?
C45 C46 C47 119.8(2) . . ?
C46 C47 C48 120.3(2) . . ?
C47 C48 C43 120.3(2) . . ?
C54 C49 C50 118.9(2) . . ?
C54 C49 P2 118.13(17) . . ?
C50 C49 P2 122.55(17) . . ?
C49 C50 C51 119.7(2) . . ?
C52 C51 C50 120.8(2) . . ?
C51 C52 C53 119.8(2) . . ?
C54 C53 C52 119.9(2) . . ?
C53 C54 C49 120.8(2) . . ?
C60 C55 C56 114.8(2) . . ?
C60 C55 B1 122.1(2) . . ?
C56 C55 B1 122.9(2) . . ?
C57 C56 C55 122.6(3) . . ?
C58 C57 C56 120.3(3) . . ?
C57 C58 C59 119.2(3) . . ?
C58 C59 C60 119.8(3) . . ?
C59 C60 C55 123.3(3) . . ?
C62 C61 C66 115.0(2) . . ?
C62 C61 B1 120.0(2) . . ?
C66 C61 B1 124.8(2) . . ?
C63 C62 C61 123.2(2) . . ?
C64 C63 C62 119.7(2) . . ?
C65 C64 C63 119.0(2) . . ?
C64 C65 C66 120.3(2) . . ?
C65 C66 C61 122.7(2) . . ?
C68 C67 C72 114.3(2) . . ?
C68 C67 B1 123.5(2) . . ?
C72 C67 B1 122.2(2) . . ?
C69 C68 C67 122.7(2) . . ?
C70 C69 C68 120.5(2) . . ?
C69 C70 C71 119.2(2) . . ?
C70 C71 C72 119.4(2) . . ?
C71 C72 C67 123.8(2) . . ?
C78 C73 C74 114.7(2) . . ?
C78 C73 B1 123.3(2) . . ?
C74 C73 B1 121.8(2) . . ?
C75 C74 C73 123.2(2) . . ?
C76 C75 C74 119.7(2) . . ?
C77 C76 C75 119.3(2) . . ?
C76 C77 C78 120.3(2) . . ?
C77 C78 C73 122.8(2) . . ?
N1 Cu1 N2 123.78(7) . . ?
N1 Cu1 P2 129.20(5) . . ?
N2 Cu1 P2 85.02(5) . . ?
N1 Cu1 P1 87.92(5) . . ?
N2 Cu1 P1 106.63(5) . . ?
P2 Cu1 P1 126.15(2) . . ?
C2 N1 C10 119.50(18) . . ?
C2 N1 Cu1 123.93(14) . . ?
C10 N1 Cu1 115.26(14) . . ?
C29 N2 C37 119.64(19) . . ?
C29 N2 Cu1 125.46(15) . . ?
C37 N2 Cu1 111.61(13) . . ?
C22 P1 C16 103.54(10) . . ?
C22 P1 C11 106.53(10) . . ?
C16 P1 C11 99.69(10) . . ?
C22 P1 Cu1 112.90(7) . . ?
C16 P1 Cu1 133.57(7) . . ?
C11 P1 Cu1 96.59(7) . . ?
C38 P2 C49 104.84(10) . . ?
C38 P2 C43 102.78(10) . . ?
C49 P2 C43 105.32(10) . . ?
C38 P2 Cu1 94.88(7) . . ?
C49 P2 Cu1 120.72(7) . . ?
C43 P2 Cu1 124.02(7) . . ?

_refine_diff_density_max         0.489
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.119



####################################################################### 
# 
# 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_deh050_raj_0m
_database_code_depnum_ccdc_archive 'CCDC 1872865'
_audit_update_record             
;
2018-10-12 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76.50 H61 B Cl Cu N2 P2'
_chemical_formula_weight         1180.01

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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9292(6)
_cell_length_b                   18.4620(8)
_cell_length_c                   25.8326(12)
_cell_angle_alpha                107.470(3)
_cell_angle_beta                 95.171(3)
_cell_angle_gamma                107.158(3)
_cell_volume                     5937.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      24.60

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             2460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.515
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            134866
_diffrn_reflns_av_unetI/netI     0.1366
_diffrn_reflns_av_R_equivalents  0.1484
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.257
_diffrn_reflns_theta_max         27.603
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             27407
_reflns_number_gt                14860
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27407
_refine_ls_number_parameters     1508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1528
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.8102(3) 0.2321(2) 0.26533(17) 0.0177(9) Uani 1 1 d . . . . .
B2 B 0.1742(3) 0.7335(3) 0.25452(17) 0.0190(9) Uani 1 1 d . . . . .
C1 C 0.5397(3) 0.3261(2) 0.16600(15) 0.0186(8) Uani 1 1 d . . . . .
H1 H 0.583544 0.321196 0.140018 0.022 Uiso 1 1 calc R U . . .
C2 C 0.5850(3) 0.3800(2) 0.22137(15) 0.0173(8) Uani 1 1 d . . . . .
C3 C 0.6919(3) 0.4199(2) 0.23667(16) 0.0229(9) Uani 1 1 d . . . . .
H3 H 0.733992 0.411820 0.210032 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7348(3) 0.4701(2) 0.28985(16) 0.0255(9) Uani 1 1 d . . . . .
H4 H 0.806787 0.496958 0.300418 0.031 Uiso 1 1 calc R U . . .
C5 C 0.6722(3) 0.4819(2) 0.32857(16) 0.0276(9) Uani 1 1 d . . . . .
H5 H 0.702202 0.517005 0.365504 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5682(3) 0.4437(2) 0.31431(15) 0.0247(9) Uani 1 1 d . . . . .
H6 H 0.526773 0.453013 0.341176 0.030 Uiso 1 1 calc R U . . .
C7 C 0.5226(3) 0.3909(2) 0.26009(14) 0.0169(8) Uani 1 1 d . . . . .
C8 C 0.4132(3) 0.3460(2) 0.24173(14) 0.0158(8) Uani 1 1 d . . . . .
C9 C 0.3781(3) 0.2915(2) 0.18665(14) 0.0155(8) Uani 1 1 d . . . . .
C10 C 0.2730(3) 0.2434(2) 0.16847(14) 0.0169(8) Uani 1 1 d . . . . .
C11 C 0.2063(3) 0.2537(2) 0.20387(15) 0.0184(8) Uani 1 1 d . . . . .
H11 H 0.135989 0.221201 0.191486 0.022 Uiso 1 1 calc R U . . .
C12 C 0.2382(3) 0.3105(2) 0.25750(15) 0.0209(8) Uani 1 1 d . . . . .
C13 C 0.3414(3) 0.3544(2) 0.27555(14) 0.0182(8) Uani 1 1 d . . . . .
H13 H 0.364457 0.391736 0.312344 0.022 Uiso 1 1 calc R U . . .
C14 C 0.1615(3) 0.3237(3) 0.29314(16) 0.0305(10) Uani 1 1 d . . . . .
H14A H 0.188911 0.329820 0.331096 0.046 Uiso 1 1 calc R U . . .
H14B H 0.097821 0.277223 0.278662 0.046 Uiso 1 1 calc R U . . .
H14C H 0.147481 0.372616 0.292971 0.046 Uiso 1 1 calc R U . . .
C15 C 0.1247(3) 0.1985(2) 0.07218(14) 0.0180(8) Uani 1 1 d . . . . .
C16 C 0.1453(3) 0.2524(2) 0.04342(15) 0.0228(9) Uani 1 1 d . . . . .
H16 H 0.210769 0.269374 0.034205 0.027 Uiso 1 1 calc R U . . .
C17 C 0.0700(3) 0.2811(2) 0.02833(17) 0.0344(10) Uani 1 1 d . . . . .
H17 H 0.083816 0.317854 0.008659 0.041 Uiso 1 1 calc R U . . .
C18 C -0.0249(3) 0.2567(3) 0.04169(18) 0.0385(11) Uani 1 1 d . . . . .
H18 H -0.076103 0.276807 0.031207 0.046 Uiso 1 1 calc R U . . .
C19 C -0.0462(3) 0.2038(3) 0.06990(17) 0.0314(10) Uani 1 1 d . . . . .
H19 H -0.111749 0.187423 0.079162 0.038 Uiso 1 1 calc R U . . .
C20 C 0.0282(3) 0.1742(2) 0.08487(15) 0.0234(9) Uani 1 1 d . . . . .
H20 H 0.013207 0.136900 0.104036 0.028 Uiso 1 1 calc R U . . .
C21 C 0.1733(3) 0.0744(2) 0.10520(15) 0.0165(8) Uani 1 1 d . . . . .
C22 C 0.2066(3) 0.0578(2) 0.15158(15) 0.0224(9) Uani 1 1 d . . . . .
H22 H 0.254937 0.099653 0.182030 0.027 Uiso 1 1 calc R U . . .
C23 C 0.1694(3) -0.0196(2) 0.15335(17) 0.0279(9) Uani 1 1 d . . . . .
H23 H 0.193092 -0.030771 0.184775 0.033 Uiso 1 1 calc R U . . .
C24 C 0.0982(3) -0.0804(2) 0.10980(17) 0.0279(10) Uani 1 1 d . . . . .
H24 H 0.073070 -0.133377 0.111212 0.033 Uiso 1 1 calc R U . . .
C25 C 0.0633(3) -0.0646(2) 0.06405(17) 0.0271(9) Uani 1 1 d . . . . .
H25 H 0.013113 -0.106331 0.034287 0.033 Uiso 1 1 calc R U . . .
C26 C 0.1019(3) 0.0123(2) 0.06185(16) 0.0220(8) Uani 1 1 d . . . . .
H26 H 0.078901 0.022736 0.029943 0.026 Uiso 1 1 calc R U . . .
C27 C 0.5054(3) 0.1048(2) 0.08218(14) 0.0182(8) Uani 1 1 d . . . . .
H27 H 0.470011 0.100656 0.111506 0.022 Uiso 1 1 calc R U . . .
C28 C 0.5819(3) 0.0680(2) 0.07476(14) 0.0167(8) Uani 1 1 d . . . . .
C29 C 0.6081(3) 0.0313(2) 0.11176(15) 0.0223(9) Uani 1 1 d . . . . .
H29 H 0.572108 0.028060 0.140972 0.027 Uiso 1 1 calc R U . . .
C30 C 0.6859(3) 0.0004(2) 0.10531(16) 0.0257(9) Uani 1 1 d . . . . .
H30 H 0.704944 -0.023761 0.130444 0.031 Uiso 1 1 calc R U . . .
C31 C 0.7372(3) 0.0042(2) 0.06173(17) 0.0300(10) Uani 1 1 d . . . . .
H31 H 0.791367 -0.017229 0.057613 0.036 Uiso 1 1 calc R U . . .
C32 C 0.7112(3) 0.0382(2) 0.02500(16) 0.0247(9) Uani 1 1 d . . . . .
H32 H 0.746474 0.039258 -0.004707 0.030 Uiso 1 1 calc R U . . .
C33 C 0.6326(3) 0.0716(2) 0.03060(14) 0.0166(8) Uani 1 1 d . . . . .
C34 C 0.6033(3) 0.1114(2) -0.00548(14) 0.0166(8) Uani 1 1 d . . . . .
C35 C 0.5293(2) 0.1482(2) 0.00741(14) 0.0150(7) Uani 1 1 d . . . . .
C36 C 0.5024(2) 0.1911(2) -0.02548(14) 0.0153(8) Uani 1 1 d . . . . .
C37 C 0.5446(3) 0.1916(2) -0.07156(14) 0.0184(8) Uani 1 1 d . . . . .
H37 H 0.525020 0.219181 -0.094054 0.022 Uiso 1 1 calc R U . . .
C38 C 0.6153(3) 0.1529(2) -0.08632(15) 0.0191(8) Uani 1 1 d . . . . .
C39 C 0.6446(3) 0.1146(2) -0.05254(15) 0.0195(8) Uani 1 1 d . . . . .
H39 H 0.694402 0.089635 -0.061507 0.023 Uiso 1 1 calc R U . . .
C40 C 0.6579(3) 0.1525(2) -0.13799(16) 0.0305(10) Uani 1 1 d . . . . .
H40A H 0.731709 0.182252 -0.127847 0.046 Uiso 1 1 calc R U . . .
H40B H 0.623992 0.178265 -0.158245 0.046 Uiso 1 1 calc R U . . .
H40C H 0.645507 0.096677 -0.161473 0.046 Uiso 1 1 calc R U . . .
C41 C 0.3324(3) 0.2322(2) -0.06506(15) 0.0182(8) Uani 1 1 d . . . . .
C42 C 0.3627(3) 0.2756(2) -0.10020(15) 0.0230(9) Uani 1 1 d . . . . .
H42 H 0.428470 0.316106 -0.090639 0.028 Uiso 1 1 calc R U . . .
C43 C 0.2971(3) 0.2598(3) -0.14905(16) 0.0294(10) Uani 1 1 d . . . . .
H43 H 0.317875 0.290049 -0.172504 0.035 Uiso 1 1 calc R U . . .
C44 C 0.2023(3) 0.2007(3) -0.16377(17) 0.0356(11) Uani 1 1 d . . . . .
H44 H 0.158274 0.189309 -0.197635 0.043 Uiso 1 1 calc R U . . .
C45 C 0.1714(3) 0.1580(3) -0.12923(17) 0.0342(10) Uani 1 1 d . . . . .
H45 H 0.105842 0.117282 -0.139319 0.041 Uiso 1 1 calc R U . . .
C46 C 0.2352(3) 0.1741(2) -0.07986(16) 0.0254(9) Uani 1 1 d . . . . .
H46 H 0.212389 0.145111 -0.055921 0.031 Uiso 1 1 calc R U . . .
C47 C 0.4970(3) 0.3518(2) 0.02302(14) 0.0189(8) Uani 1 1 d . . . . .
C48 C 0.4502(3) 0.4104(2) 0.03543(15) 0.0245(9) Uani 1 1 d . . . . .
H48 H 0.377623 0.394396 0.026816 0.029 Uiso 1 1 calc R U . . .
C49 C 0.5075(3) 0.4911(2) 0.06000(16) 0.0294(10) Uani 1 1 d . . . . .
H49 H 0.474487 0.530345 0.067862 0.035 Uiso 1 1 calc R U . . .
C50 C 0.6123(3) 0.5146(2) 0.07307(16) 0.0306(10) Uani 1 1 d . . . . .
H50 H 0.651890 0.570239 0.089808 0.037 Uiso 1 1 calc R U . . .
C51 C 0.6606(3) 0.4577(2) 0.06200(17) 0.0309(10) Uani 1 1 d . . . . .
H51 H 0.733112 0.474045 0.071425 0.037 Uiso 1 1 calc R U . . .
C52 C 0.6024(3) 0.3765(2) 0.03699(16) 0.0263(9) Uani 1 1 d . . . . .
H52 H 0.635639 0.337347 0.029399 0.032 Uiso 1 1 calc R U . . .
C53 C 0.5386(3) 0.8810(2) 0.41634(14) 0.0186(8) Uani 1 1 d . . . . .
H53 H 0.591692 0.883903 0.395560 0.022 Uiso 1 1 calc R U . . .
C54 C 0.4831(3) 0.9344(2) 0.41771(14) 0.0177(8) Uani 1 1 d . . . . .
C55 C 0.5057(3) 0.9896(2) 0.38903(15) 0.0215(8) Uani 1 1 d . . . . .
H55 H 0.561554 0.993474 0.370215 0.026 Uiso 1 1 calc R U . . .
C56 C 0.4478(3) 1.0374(2) 0.38824(15) 0.0247(9) Uani 1 1 d . . . . .
H56 H 0.462443 1.074067 0.368521 0.030 Uiso 1 1 calc R U . . .
C57 C 0.3665(3) 1.0321(2) 0.41677(16) 0.0263(9) Uani 1 1 d . . . . .
H57 H 0.325973 1.065309 0.416123 0.032 Uiso 1 1 calc R U . . .
C58 C 0.3442(3) 0.9797(2) 0.44566(16) 0.0228(9) Uani 1 1 d . . . . .
H58 H 0.288858 0.977162 0.464777 0.027 Uiso 1 1 calc R U . . .
C59 C 0.4025(3) 0.9300(2) 0.44716(14) 0.0176(8) Uani 1 1 d . . . . .
C60 C 0.3862(3) 0.8739(2) 0.47736(14) 0.0148(7) Uani 1 1 d . . . . .
C65 C 0.3119(3) 0.8666(2) 0.51076(14) 0.0191(8) Uani 1 1 d . . . . .
H65 H 0.269562 0.899071 0.513343 0.023 Uiso 1 1 calc R U . . .
C64 C 0.2984(3) 0.8141(2) 0.53969(15) 0.0197(8) Uani 1 1 d . . . . .
C63 C 0.3608(3) 0.7663(2) 0.53579(14) 0.0181(8) Uani 1 1 d . . . . .
H63 H 0.351807 0.729654 0.555553 0.022 Uiso 1 1 calc R U . . .
C62 C 0.4348(3) 0.7712(2) 0.50405(14) 0.0145(7) Uani 1 1 d . . . . .
C66 C 0.2214(3) 0.8101(3) 0.57711(17) 0.0302(10) Uani 1 1 d . . . . .
H66A H 0.167194 0.828430 0.564658 0.045 Uiso 1 1 calc R U . . .
H66B H 0.255585 0.844837 0.615129 0.045 Uiso 1 1 calc R U . . .
H66C H 0.191225 0.754280 0.575873 0.045 Uiso 1 1 calc R U . . .
C73 C 0.4336(3) 0.6128(2) 0.49557(14) 0.0170(8) Uani 1 1 d . . . . .
C78 C 0.3528(3) 0.5714(2) 0.45053(17) 0.0305(10) Uani 1 1 d . . . . .
H78 H 0.340734 0.596660 0.424742 0.037 Uiso 1 1 calc R U . . .
C77 C 0.2895(3) 0.4937(2) 0.44257(18) 0.0352(11) Uani 1 1 d . . . . .
H77 H 0.234617 0.466012 0.411521 0.042 Uiso 1 1 calc R U . . .
C76 C 0.3067(3) 0.4566(2) 0.48012(17) 0.0299(10) Uani 1 1 d . . . . .
H76 H 0.264266 0.403080 0.474708 0.036 Uiso 1 1 calc R U . . .
C75 C 0.3853(3) 0.4975(2) 0.52502(17) 0.0276(9) Uani 1 1 d . . . . .
H75 H 0.396676 0.472430 0.551034 0.033 Uiso 1 1 calc R U . . .
C74 C 0.4489(3) 0.5757(2) 0.53303(15) 0.0212(8) Uani 1 1 d . . . . .
H74 H 0.503065 0.603451 0.564450 0.025 Uiso 1 1 calc R U . . .
C67 C 0.6069(3) 0.7517(2) 0.56395(14) 0.0168(8) Uani 1 1 d . . . . .
C68 C 0.7103(3) 0.7659(2) 0.56279(16) 0.0239(9) Uani 1 1 d . . . . .
H68 H 0.731867 0.754748 0.528277 0.029 Uiso 1 1 calc R U . . .
C69 C 0.7818(3) 0.7959(2) 0.61135(17) 0.0298(10) Uani 1 1 d . . . . .
H69 H 0.852316 0.805841 0.610085 0.036 Uiso 1 1 calc R U . . .
C70 C 0.7514(3) 0.8116(2) 0.66160(16) 0.0283(9) Uani 1 1 d . . . . .
H70 H 0.800676 0.831962 0.694972 0.034 Uiso 1 1 calc R U . . .
C71 C 0.6492(3) 0.7977(2) 0.66332(17) 0.0316(10) Uani 1 1 d . . . . .
H71 H 0.627932 0.808640 0.697939 0.038 Uiso 1 1 calc R U . . .
C72 C 0.5777(3) 0.7680(2) 0.61493(15) 0.0253(9) Uani 1 1 d . . . . .
H72 H 0.507371 0.758575 0.616502 0.030 Uiso 1 1 calc R U . . .
C79 C 0.4256(3) 0.6250(2) 0.32528(15) 0.0200(8) Uani 1 1 d . . . . .
H79 H 0.379323 0.637984 0.348357 0.024 Uiso 1 1 calc R U . . .
C80 C 0.3829(3) 0.5656(2) 0.27185(15) 0.0191(8) Uani 1 1 d . . . . .
C81 C 0.2761(3) 0.5254(2) 0.25488(16) 0.0248(9) Uani 1 1 d . . . . .
H81 H 0.231481 0.538751 0.278968 0.030 Uiso 1 1 calc R U . . .
C82 C 0.2371(3) 0.4673(2) 0.20373(17) 0.0274(9) Uani 1 1 d . . . . .
H82 H 0.165219 0.440138 0.192181 0.033 Uiso 1 1 calc R U . . .
C83 C 0.3029(3) 0.4482(2) 0.16858(16) 0.0258(9) Uani 1 1 d . . . . .
H83 H 0.275225 0.407565 0.133143 0.031 Uiso 1 1 calc R U . . .
C84 C 0.4074(3) 0.4870(2) 0.18420(15) 0.0221(8) Uani 1 1 d . . . . .
H84 H 0.450944 0.472883 0.159587 0.027 Uiso 1 1 calc R U . . .
C85 C 0.4497(3) 0.5472(2) 0.23638(15) 0.0180(8) Uani 1 1 d . . . . .
C86 C 0.5588(3) 0.5916(2) 0.25614(14) 0.0163(8) Uani 1 1 d . . . . .
C87 C 0.5917(3) 0.6483(2) 0.31030(14) 0.0148(7) Uani 1 1 d . . . . .
C88 C 0.6974(3) 0.6923(2) 0.33118(14) 0.0165(8) Uani 1 1 d . . . . .
C89 C 0.7670(3) 0.6791(2) 0.29755(15) 0.0204(8) Uani 1 1 d . . . . .
H89 H 0.837874 0.708445 0.311598 0.024 Uiso 1 1 calc R U . . .
C90 C 0.7357(3) 0.6239(2) 0.24350(15) 0.0217(8) Uani 1 1 d . . . . .
C91 C 0.6325(3) 0.5813(2) 0.22411(15) 0.0188(8) Uani 1 1 d . . . . .
H91 H 0.610709 0.543540 0.187445 0.023 Uiso 1 1 calc R U . . .
C99 C 0.7925(3) 0.8614(2) 0.39906(16) 0.0224(9) Uani 1 1 d . . . . .
C92 C 0.8139(3) 0.6102(3) 0.20853(16) 0.0319(10) Uani 1 1 d . . . . .
H92A H 0.824423 0.559579 0.207377 0.048 Uiso 1 1 calc R U . . .
H92B H 0.878887 0.655077 0.224583 0.048 Uiso 1 1 calc R U . . .
H92C H 0.789421 0.607082 0.170889 0.048 Uiso 1 1 calc R U . . .
C100 C 0.7820(3) 0.8776(3) 0.35007(19) 0.0360(11) Uani 1 1 d . . . . .
H100 H 0.747082 0.835149 0.316214 0.043 Uiso 1 1 calc R U . . .
C101 C 0.8232(4) 0.9568(3) 0.3510(2) 0.0531(14) Uani 1 1 d . . . . .
H101 H 0.816002 0.968346 0.317763 0.064 Uiso 1 1 calc R U . . .
C102 C 0.8745(4) 1.0185(3) 0.4004(3) 0.0602(17) Uani 1 1 d . . . . .
H102 H 0.903735 1.072138 0.400743 0.072 Uiso 1 1 calc R U . . .
C103 C 0.8830(4) 1.0024(3) 0.4483(2) 0.0519(14) Uani 1 1 d . . . . .
H103 H 0.917813 1.045205 0.481984 0.062 Uiso 1 1 calc R U . . .
C104 C 0.8418(3) 0.9249(2) 0.44853(19) 0.0364(11) Uani 1 1 d . . . . .
H104 H 0.847106 0.914671 0.482414 0.044 Uiso 1 1 calc R U . . .
C93 C 0.8446(3) 0.7384(2) 0.42877(14) 0.0181(8) Uani 1 1 d . . . . .
C94 C 0.8236(3) 0.6740(2) 0.44790(16) 0.0267(9) Uani 1 1 d . . . . .
H94 H 0.754776 0.646199 0.448761 0.032 Uiso 1 1 calc R U . . .
C95 C 0.9015(3) 0.6495(3) 0.46583(17) 0.0348(10) Uani 1 1 d . . . . .
H95 H 0.886392 0.605149 0.478843 0.042 Uiso 1 1 calc R U . . .
C96 C 1.0014(3) 0.6902(3) 0.46455(18) 0.0397(12) Uani 1 1 d . . . . .
H96 H 1.055182 0.673925 0.477013 0.048 Uiso 1 1 calc R U . . .
C97 C 1.0239(3) 0.7540(3) 0.44544(18) 0.0370(11) Uani 1 1 d . . . . .
H97 H 1.092880 0.781255 0.444467 0.044 Uiso 1 1 calc R U . . .
C98 C 0.9461(3) 0.7788(2) 0.42757(16) 0.0268(9) Uani 1 1 d . . . . .
H98 H 0.961724 0.823105 0.414561 0.032 Uiso 1 1 calc R U . . .
C123 C 0.8269(2) 0.2801(2) 0.22068(14) 0.0158(8) Uani 1 1 d . . . . .
C124 C 0.7672(3) 0.2492(2) 0.16724(15) 0.0204(8) Uani 1 1 d . . . . .
H124 H 0.713623 0.198561 0.156527 0.025 Uiso 1 1 calc R U . . .
C125 C 0.7822(3) 0.2887(2) 0.12936(16) 0.0231(9) Uani 1 1 d . . . . .
H125 H 0.739217 0.265175 0.093708 0.028 Uiso 1 1 calc R U . . .
C126 C 0.8591(3) 0.3619(2) 0.14296(15) 0.0228(9) Uani 1 1 d . . . . .
H126 H 0.868772 0.389775 0.117302 0.027 Uiso 1 1 calc R U . . .
C127 C 0.9222(3) 0.3942(2) 0.19466(16) 0.0242(9) Uani 1 1 d . . . . .
H127 H 0.976874 0.444023 0.204448 0.029 Uiso 1 1 calc R U . . .
C128 C 0.9054(3) 0.3538(2) 0.23221(15) 0.0199(8) Uani 1 1 d . . . . .
H128 H 0.949498 0.377385 0.267543 0.024 Uiso 1 1 calc R U . . .
C105 C 0.8398(3) 0.3001(2) 0.32830(14) 0.0175(8) Uani 1 1 d . . . . .
C106 C 0.7687(3) 0.3305(2) 0.35352(15) 0.0230(9) Uani 1 1 d . . . . .
H106 H 0.699648 0.309552 0.334101 0.028 Uiso 1 1 calc R U . . .
C107 C 0.7931(3) 0.3894(2) 0.40524(16) 0.0280(9) Uani 1 1 d . . . . .
H107 H 0.741484 0.407939 0.420401 0.034 Uiso 1 1 calc R U . . .
C108 C 0.8929(3) 0.4216(2) 0.43502(17) 0.0318(10) Uani 1 1 d . . . . .
H108 H 0.910251 0.461535 0.470823 0.038 Uiso 1 1 calc R U . . .
C109 C 0.9660(3) 0.3947(2) 0.41181(16) 0.0293(10) Uani 1 1 d . . . . .
H109 H 1.034954 0.416812 0.431360 0.035 Uiso 1 1 calc R U . . .
C110 C 0.9400(3) 0.3350(2) 0.35972(15) 0.0202(8) Uani 1 1 d . . . . .
H110 H 0.992257 0.317190 0.344830 0.024 Uiso 1 1 calc R U . . .
C111 C 0.8820(3) 0.1746(2) 0.25756(15) 0.0178(8) Uani 1 1 d . . . . .
C112 C 0.9028(3) 0.1378(2) 0.20601(15) 0.0207(8) Uani 1 1 d . . . . .
H112 H 0.880511 0.151282 0.175409 0.025 Uiso 1 1 calc R U . . .
C113 C 0.9545(3) 0.0827(2) 0.19738(17) 0.0277(9) Uani 1 1 d . . . . .
H113 H 0.966826 0.059584 0.161550 0.033 Uiso 1 1 calc R U . . .
C114 C 0.9881(3) 0.0613(2) 0.24084(17) 0.0258(9) Uani 1 1 d . . . . .
H114 H 1.023198 0.023394 0.235286 0.031 Uiso 1 1 calc R U . . .
C115 C 0.9696(3) 0.0962(2) 0.29220(16) 0.0227(9) Uani 1 1 d . . . . .
H115 H 0.992729 0.082608 0.322596 0.027 Uiso 1 1 calc R U . . .
C116 C 0.9177(3) 0.1509(2) 0.30017(16) 0.0213(8) Uani 1 1 d . . . . .
H116 H 0.905622 0.173414 0.336161 0.026 Uiso 1 1 calc R U . . .
C117 C 0.6898(3) 0.1725(2) 0.25425(14) 0.0173(8) Uani 1 1 d . . . . .
C122 C 0.6611(3) 0.0977(2) 0.26155(15) 0.0218(8) Uani 1 1 d . . . . .
H122 H 0.713465 0.078332 0.271557 0.026 Uiso 1 1 calc R U . . .
C121 C 0.5592(3) 0.0500(2) 0.25489(16) 0.0277(9) Uani 1 1 d . . . . .
H121 H 0.543455 -0.000537 0.260369 0.033 Uiso 1 1 calc R U . . .
C120 C 0.4819(3) 0.0764(2) 0.24037(16) 0.0274(9) Uani 1 1 d . . . . .
H120 H 0.412320 0.044431 0.235813 0.033 Uiso 1 1 calc R U . . .
C119 C 0.5065(3) 0.1498(2) 0.23249(16) 0.0266(9) Uani 1 1 d . . . . .
H119 H 0.453555 0.168446 0.222173 0.032 Uiso 1 1 calc R U . . .
C118 C 0.6077(3) 0.1963(2) 0.23954(15) 0.0210(8) Uani 1 1 d . . . . .
H118 H 0.622428 0.246815 0.234164 0.025 Uiso 1 1 calc R U . . .
C129 C 0.0928(3) 0.6862(2) 0.19498(15) 0.0204(8) Uani 1 1 d . . . . .
C134 C 0.0671(3) 0.6030(2) 0.16635(16) 0.0252(9) Uani 1 1 d . . . . .
H134 H 0.096158 0.572727 0.182787 0.030 Uiso 1 1 calc R U . . .
C133 C 0.0010(3) 0.5630(3) 0.11500(17) 0.0318(10) Uani 1 1 d . . . . .
H133 H -0.013961 0.506706 0.097244 0.038 Uiso 1 1 calc R U . . .
C132 C -0.0426(3) 0.6051(3) 0.08998(16) 0.0336(10) Uani 1 1 d . . . . .
H132 H -0.087867 0.578198 0.055037 0.040 Uiso 1 1 calc R U . . .
C131 C -0.0197(3) 0.6867(3) 0.11632(16) 0.0327(10) Uani 1 1 d . . . . .
H131 H -0.049046 0.716339 0.099415 0.039 Uiso 1 1 calc R U . . .
C130 C 0.0465(3) 0.7259(2) 0.16771(16) 0.0270(9) Uani 1 1 d . . . . .
H130 H 0.060785 0.782224 0.184978 0.032 Uiso 1 1 calc R U . . .
C135 C 0.1596(3) 0.8214(2) 0.28344(15) 0.0208(8) Uani 1 1 d . . . . .
C136 C 0.2087(3) 0.8909(2) 0.27192(15) 0.0238(9) Uani 1 1 d . . . . .
H136 H 0.255597 0.888262 0.247470 0.029 Uiso 1 1 calc R U . . .
C137 C 0.1923(3) 0.9634(2) 0.29441(16) 0.0274(9) Uani 1 1 d . . . . .
H137 H 0.228523 1.009239 0.285716 0.033 Uiso 1 1 calc R U . . .
C138 C 0.1241(3) 0.9692(2) 0.32914(18) 0.0338(10) Uani 1 1 d . . . . .
H138 H 0.112640 1.018816 0.344691 0.041 Uiso 1 1 calc R U . . .
C139 C 0.0723(3) 0.9019(3) 0.34121(19) 0.0390(11) Uani 1 1 d . . . . .
H139 H 0.024062 0.904742 0.364821 0.047 Uiso 1 1 calc R U . . .
C140 C 0.0908(3) 0.8301(2) 0.31886(18) 0.0325(10) Uani 1 1 d . . . . .
H140 H 0.054805 0.784825 0.328123 0.039 Uiso 1 1 calc R U . . .
C147 C 0.1534(3) 0.6828(2) 0.29774(14) 0.0174(8) Uani 1 1 d . . . . .
C148 C 0.0692(3) 0.6142(2) 0.29029(15) 0.0202(8) Uani 1 1 d . . . . .
H148 H 0.017758 0.594236 0.257818 0.024 Uiso 1 1 calc R U . . .
C149 C 0.0570(3) 0.5739(2) 0.32805(16) 0.0231(9) Uani 1 1 d . . . . .
H149 H -0.001134 0.526976 0.320795 0.028 Uiso 1 1 calc R U . . .
C150 C 0.1295(3) 0.6020(2) 0.37633(15) 0.0230(9) Uani 1 1 d . . . . .
H150 H 0.122909 0.573971 0.401956 0.028 Uiso 1 1 calc R U . . .
C151 C 0.2113(3) 0.6715(2) 0.38628(16) 0.0228(9) Uani 1 1 d . . . . .
H151 H 0.260138 0.692852 0.419919 0.027 Uiso 1 1 calc R U . . .
C152 C 0.2235(3) 0.7107(2) 0.34794(15) 0.0192(8) Uani 1 1 d . . . . .
H152 H 0.281246 0.758111 0.355882 0.023 Uiso 1 1 calc R U . . .
C141 C 0.2923(3) 0.7443(2) 0.24376(14) 0.0184(8) Uani 1 1 d . . . . .
C146 C 0.3769(3) 0.8110(2) 0.27674(15) 0.0238(9) Uani 1 1 d . . . . .
H146 H 0.365728 0.851776 0.305694 0.029 Uiso 1 1 calc R U . . .
C145 C 0.4762(3) 0.8198(2) 0.26878(16) 0.0291(10) Uani 1 1 d . . . . .
H145 H 0.531411 0.865907 0.292178 0.035 Uiso 1 1 calc R U . . .
C144 C 0.4955(3) 0.7614(3) 0.22668(16) 0.0293(10) Uani 1 1 d . . . . .
H144 H 0.563190 0.767637 0.220469 0.035 Uiso 1 1 calc R U . . .
C143 C 0.4141(3) 0.6942(2) 0.19418(16) 0.0261(9) Uani 1 1 d . . . . .
H143 H 0.425752 0.653146 0.165696 0.031 Uiso 1 1 calc R U . . .
C142 C 0.3156(3) 0.6863(2) 0.20281(15) 0.0216(8) Uani 1 1 d . . . . .
H142 H 0.261177 0.639298 0.179841 0.026 Uiso 1 1 calc R U . . .
C153 C 0.7778(3) 0.3764(3) 0.93451(16) 0.0337(10) Uani 1 1 d . . . . .
H15A H 0.707660 0.336584 0.925275 0.040 Uiso 1 1 calc R U . . .
H15B H 0.813656 0.358698 0.904250 0.040 Uiso 1 1 calc R U . . .
Cl1 Cl 0.84316(9) 0.37835(8) 0.99674(5) 0.0467(3) Uani 1 1 d . . . . .
Cl2 Cl 0.77049(10) 0.47156(7) 0.93914(5) 0.0504(3) Uani 1 1 d . . . . .
Cu1 Cu 0.37632(3) 0.20318(3) 0.06778(2) 0.01715(11) Uani 1 1 d . . . . .
Cu2 Cu 0.58398(3) 0.73606(3) 0.42691(2) 0.01722(11) Uani 1 1 d . . . . .
N1 N 0.4426(2) 0.28329(16) 0.14851(12) 0.0152(6) Uani 1 1 d . . . . .
N2 N 0.4802(2) 0.14366(16) 0.05168(11) 0.0147(6) Uani 1 1 d . . . . .
N3 N 0.5224(2) 0.82763(17) 0.44163(11) 0.0148(6) Uani 1 1 d . . . . .
N4 N 0.5229(2) 0.66311(17) 0.34509(12) 0.0162(7) Uani 1 1 d . . . . .
P1 P 0.23153(7) 0.17201(5) 0.09768(4) 0.0156(2) Uani 1 1 d . . . . .
P2 P 0.41564(7) 0.24600(6) -0.00187(4) 0.0167(2) Uani 1 1 d . . . . .
C61 C 0.4478(2) 0.8253(2) 0.47410(13) 0.0137(7) Uani 1 1 d . . . . .
P3 P 0.51849(7) 0.71034(5) 0.49745(4) 0.0157(2) Uani 1 1 d . . . . .
P4 P 0.73594(7) 0.76118(6) 0.40256(4) 0.0169(2) 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
B1 C111 1.644(5) . ?
B1 C123 1.647(5) . ?
B1 C117 1.655(5) . ?
B1 C105 1.655(5) . ?
B2 C129 1.646(5) . ?
B2 C135 1.651(5) . ?
B2 C147 1.653(5) . ?
B2 C141 1.657(5) . ?
C1 N1 1.304(4) . ?
C1 C2 1.430(5) . ?
C2 C7 1.391(5) . ?
C2 C3 1.410(5) . ?
C3 C4 1.366(5) . ?
C4 C5 1.395(5) . ?
C5 C6 1.370(5) . ?
C6 C7 1.403(5) . ?
C7 C8 1.457(5) . ?
C8 C13 1.398(5) . ?
C8 C9 1.414(5) . ?
C9 N1 1.397(4) . ?
C9 C10 1.419(5) . ?
C10 C11 1.375(5) . ?
C10 P1 1.825(4) . ?
C11 C12 1.399(5) . ?
C12 C13 1.380(5) . ?
C12 C14 1.499(5) . ?
C15 C20 1.387(5) . ?
C15 C16 1.392(5) . ?
C15 P1 1.827(4) . ?
C16 C17 1.382(5) . ?
C17 C18 1.376(6) . ?
C18 C19 1.367(6) . ?
C19 C20 1.382(5) . ?
C21 C26 1.383(5) . ?
C21 C22 1.397(5) . ?
C21 P1 1.821(4) . ?
C22 C23 1.385(5) . ?
C23 C24 1.375(5) . ?
C24 C25 1.380(5) . ?
C25 C26 1.384(5) . ?
C27 N2 1.303(4) . ?
C27 C28 1.420(5) . ?
C28 C33 1.403(5) . ?
C28 C29 1.407(5) . ?
C29 C30 1.367(5) . ?
C30 C31 1.395(5) . ?
C31 C32 1.362(5) . ?
C32 C33 1.405(5) . ?
C33 C34 1.446(5) . ?
C34 C39 1.400(5) . ?
C34 C35 1.406(5) . ?
C35 N2 1.396(4) . ?
C35 C36 1.419(5) . ?
C36 C37 1.376(5) . ?
C36 P2 1.828(3) . ?
C37 C38 1.395(5) . ?
C38 C39 1.379(5) . ?
C38 C40 1.507(5) . ?
C41 C46 1.390(5) . ?
C41 C42 1.397(5) . ?
C41 P2 1.819(4) . ?
C42 C43 1.388(5) . ?
C43 C44 1.375(6) . ?
C44 C45 1.375(6) . ?
C45 C46 1.385(5) . ?
C47 C52 1.381(5) . ?
C47 C48 1.393(5) . ?
C47 P2 1.823(4) . ?
C48 C49 1.378(5) . ?
C49 C50 1.373(6) . ?
C50 C51 1.381(6) . ?
C51 C52 1.390(5) . ?
C53 N3 1.315(4) . ?
C53 C54 1.417(5) . ?
C54 C59 1.408(5) . ?
C54 C55 1.412(5) . ?
C55 C56 1.364(5) . ?
C56 C57 1.402(5) . ?
C57 C58 1.374(5) . ?
C58 C59 1.398(5) . ?
C59 C60 1.453(5) . ?
C60 C61 1.403(5) . ?
C60 C65 1.409(5) . ?
C65 C64 1.373(5) . ?
C64 C63 1.401(5) . ?
C64 C66 1.508(5) . ?
C63 C62 1.373(5) . ?
C62 C61 1.419(5) . ?
C62 P3 1.828(3) . ?
C73 C74 1.379(5) . ?
C73 C78 1.388(5) . ?
C73 P3 1.823(4) . ?
C78 C77 1.386(5) . ?
C77 C76 1.387(6) . ?
C76 C75 1.368(6) . ?
C75 C74 1.393(5) . ?
C67 C72 1.386(5) . ?
C67 C68 1.390(5) . ?
C67 P3 1.824(4) . ?
C68 C69 1.380(5) . ?
C69 C70 1.376(5) . ?
C70 C71 1.378(5) . ?
C71 C72 1.377(5) . ?
C79 N4 1.300(4) . ?
C79 C80 1.422(5) . ?
C80 C85 1.404(5) . ?
C80 C81 1.411(5) . ?
C81 C82 1.367(5) . ?
C82 C83 1.392(5) . ?
C83 C84 1.379(5) . ?
C84 C85 1.404(5) . ?
C85 C86 1.455(5) . ?
C86 C91 1.396(5) . ?
C86 C87 1.409(5) . ?
C87 N4 1.401(4) . ?
C87 C88 1.417(5) . ?
C88 C89 1.384(5) . ?
C88 P4 1.821(4) . ?
C89 C90 1.397(5) . ?
C90 C91 1.379(5) . ?
C90 C92 1.507(5) . ?
C99 C100 1.390(6) . ?
C99 C104 1.395(6) . ?
C99 P4 1.818(4) . ?
C100 C101 1.395(6) . ?
C101 C102 1.384(7) . ?
C102 C103 1.359(7) . ?
C103 C104 1.379(6) . ?
C93 C94 1.385(5) . ?
C93 C98 1.398(5) . ?
C93 P4 1.813(4) . ?
C94 C95 1.387(5) . ?
C95 C96 1.382(6) . ?
C96 C97 1.375(6) . ?
C97 C98 1.388(5) . ?
C123 C128 1.398(5) . ?
C123 C124 1.401(5) . ?
C124 C125 1.382(5) . ?
C125 C126 1.374(5) . ?
C126 C127 1.383(5) . ?
C127 C128 1.387(5) . ?
C105 C106 1.395(5) . ?
C105 C110 1.405(5) . ?
C106 C107 1.383(5) . ?
C107 C108 1.387(5) . ?
C108 C109 1.368(5) . ?
C109 C110 1.393(5) . ?
C111 C112 1.401(5) . ?
C111 C116 1.403(5) . ?
C112 C113 1.389(5) . ?
C113 C114 1.384(5) . ?
C114 C115 1.374(5) . ?
C115 C116 1.386(5) . ?
C117 C122 1.394(5) . ?
C117 C118 1.402(5) . ?
C122 C121 1.395(5) . ?
C121 C120 1.373(5) . ?
C120 C119 1.378(5) . ?
C119 C118 1.379(5) . ?
C129 C130 1.398(5) . ?
C129 C134 1.407(5) . ?
C134 C133 1.394(5) . ?
C133 C132 1.379(6) . ?
C132 C131 1.376(6) . ?
C131 C130 1.394(5) . ?
C135 C140 1.394(5) . ?
C135 C136 1.396(5) . ?
C136 C137 1.386(5) . ?
C137 C138 1.369(5) . ?
C138 C139 1.381(6) . ?
C139 C140 1.386(5) . ?
C147 C148 1.397(5) . ?
C147 C152 1.405(5) . ?
C148 C149 1.388(5) . ?
C149 C150 1.385(5) . ?
C150 C151 1.378(5) . ?
C151 C152 1.387(5) . ?
C141 C142 1.399(5) . ?
C141 C146 1.401(5) . ?
C146 C145 1.386(5) . ?
C145 C144 1.392(5) . ?
C144 C143 1.379(5) . ?
C143 C142 1.381(5) . ?
C153 Cl1 1.759(4) . ?
C153 Cl2 1.760(4) . ?
Cu1 N2 2.061(3) . ?
Cu1 N1 2.094(3) . ?
Cu1 P1 2.2041(10) . ?
Cu1 P2 2.2222(10) . ?
Cu2 N3 2.066(3) . ?
Cu2 N4 2.073(3) . ?
Cu2 P4 2.2197(10) . ?
Cu2 P3 2.2229(10) . ?
N3 C61 1.392(4) . ?

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
C111 B1 C123 108.8(3) . . ?
C111 B1 C117 107.4(3) . . ?
C123 B1 C117 111.4(3) . . ?
C111 B1 C105 112.3(3) . . ?
C123 B1 C105 108.2(3) . . ?
C117 B1 C105 108.8(3) . . ?
C129 B2 C135 108.2(3) . . ?
C129 B2 C147 112.1(3) . . ?
C135 B2 C147 107.9(3) . . ?
C129 B2 C141 109.3(3) . . ?
C135 B2 C141 111.9(3) . . ?
C147 B2 C141 107.4(3) . . ?
N1 C1 C2 124.9(3) . . ?
C7 C2 C3 120.6(3) . . ?
C7 C2 C1 119.2(3) . . ?
C3 C2 C1 120.2(3) . . ?
C4 C3 C2 119.9(4) . . ?
C3 C4 C5 119.6(3) . . ?
C6 C5 C4 121.2(4) . . ?
C5 C6 C7 120.1(4) . . ?
C2 C7 C6 118.6(3) . . ?
C2 C7 C8 117.6(3) . . ?
C6 C7 C8 123.8(3) . . ?
C13 C8 C9 118.5(3) . . ?
C13 C8 C7 123.5(3) . . ?
C9 C8 C7 118.0(3) . . ?
N1 C9 C8 122.8(3) . . ?
N1 C9 C10 117.8(3) . . ?
C8 C9 C10 119.4(3) . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 P1 122.7(3) . . ?
C9 C10 P1 118.0(3) . . ?
C10 C11 C12 122.3(3) . . ?
C13 C12 C11 117.9(3) . . ?
C13 C12 C14 121.8(3) . . ?
C11 C12 C14 120.3(3) . . ?
C12 C13 C8 122.5(3) . . ?
C20 C15 C16 119.1(3) . . ?
C20 C15 P1 123.2(3) . . ?
C16 C15 P1 117.3(3) . . ?
C17 C16 C15 119.7(4) . . ?
C18 C17 C16 120.2(4) . . ?
C19 C18 C17 120.7(4) . . ?
C18 C19 C20 119.6(4) . . ?
C19 C20 C15 120.7(4) . . ?
C26 C21 C22 118.4(3) . . ?
C26 C21 P1 119.7(3) . . ?
C22 C21 P1 121.5(3) . . ?
C23 C22 C21 120.3(3) . . ?
C24 C23 C22 120.3(4) . . ?
C23 C24 C25 120.2(4) . . ?
C24 C25 C26 119.5(4) . . ?
C21 C26 C25 121.3(4) . . ?
N2 C27 C28 124.8(3) . . ?
C33 C28 C29 121.0(3) . . ?
C33 C28 C27 118.2(3) . . ?
C29 C28 C27 120.8(3) . . ?
C30 C29 C28 119.4(4) . . ?
C29 C30 C31 119.9(4) . . ?
C32 C31 C30 121.2(4) . . ?
C31 C32 C33 120.7(4) . . ?
C28 C33 C32 117.7(3) . . ?
C28 C33 C34 118.4(3) . . ?
C32 C33 C34 123.8(3) . . ?
C39 C34 C35 118.5(3) . . ?
C39 C34 C33 123.4(3) . . ?
C35 C34 C33 118.1(3) . . ?
N2 C35 C34 122.1(3) . . ?
N2 C35 C36 118.3(3) . . ?
C34 C35 C36 119.6(3) . . ?
C37 C36 C35 119.2(3) . . ?
C37 C36 P2 123.9(3) . . ?
C35 C36 P2 116.9(3) . . ?
C36 C37 C38 122.1(3) . . ?
C39 C38 C37 118.1(3) . . ?
C39 C38 C40 121.1(3) . . ?
C37 C38 C40 120.8(3) . . ?
C38 C39 C34 122.3(3) . . ?
C46 C41 C42 118.6(3) . . ?
C46 C41 P2 118.4(3) . . ?
C42 C41 P2 123.0(3) . . ?
C43 C42 C41 120.2(4) . . ?
C44 C43 C42 120.5(4) . . ?
C43 C44 C45 119.7(4) . . ?
C44 C45 C46 120.5(4) . . ?
C45 C46 C41 120.5(4) . . ?
C52 C47 C48 118.3(3) . . ?
C52 C47 P2 122.8(3) . . ?
C48 C47 P2 118.3(3) . . ?
C49 C48 C47 121.1(4) . . ?
C50 C49 C48 119.8(4) . . ?
C49 C50 C51 120.3(4) . . ?
C50 C51 C52 119.6(4) . . ?
C47 C52 C51 120.9(4) . . ?
N3 C53 C54 125.0(3) . . ?
C59 C54 C55 120.3(3) . . ?
C59 C54 C53 118.7(3) . . ?
C55 C54 C53 121.1(3) . . ?
C56 C55 C54 120.3(4) . . ?
C55 C56 C57 119.4(4) . . ?
C58 C57 C56 121.2(4) . . ?
C57 C58 C59 120.5(4) . . ?
C58 C59 C54 118.3(3) . . ?
C58 C59 C60 124.6(3) . . ?
C54 C59 C60 117.1(3) . . ?
C61 C60 C65 117.9(3) . . ?
C61 C60 C59 119.2(3) . . ?
C65 C60 C59 122.9(3) . . ?
C64 C65 C60 122.3(3) . . ?
C65 C64 C63 118.7(3) . . ?
C65 C64 C66 121.2(3) . . ?
C63 C64 C66 120.0(3) . . ?
C62 C63 C64 121.5(3) . . ?
C63 C62 C61 119.4(3) . . ?
C63 C62 P3 123.3(3) . . ?
C61 C62 P3 117.3(2) . . ?
C74 C73 C78 118.6(3) . . ?
C74 C73 P3 124.6(3) . . ?
C78 C73 P3 116.6(3) . . ?
C77 C78 C73 121.0(4) . . ?
C78 C77 C76 119.7(4) . . ?
C75 C76 C77 119.5(4) . . ?
C76 C75 C74 120.7(4) . . ?
C73 C74 C75 120.3(4) . . ?
C72 C67 C68 118.4(3) . . ?
C72 C67 P3 124.5(3) . . ?
C68 C67 P3 117.1(3) . . ?
C69 C68 C67 120.6(4) . . ?
C70 C69 C68 120.3(4) . . ?
C69 C70 C71 119.7(4) . . ?
C72 C71 C70 120.1(4) . . ?
C71 C72 C67 120.9(4) . . ?
N4 C79 C80 125.2(3) . . ?
C85 C80 C81 120.6(3) . . ?
C85 C80 C79 118.4(3) . . ?
C81 C80 C79 120.9(3) . . ?
C82 C81 C80 119.9(4) . . ?
C81 C82 C83 119.8(4) . . ?
C84 C83 C82 121.3(4) . . ?
C83 C84 C85 120.1(3) . . ?
C84 C85 C80 118.2(3) . . ?
C84 C85 C86 123.9(3) . . ?
C80 C85 C86 117.9(3) . . ?
C91 C86 C87 118.3(3) . . ?
C91 C86 C85 123.4(3) . . ?
C87 C86 C85 118.3(3) . . ?
N4 C87 C86 122.1(3) . . ?
N4 C87 C88 117.9(3) . . ?
C86 C87 C88 120.0(3) . . ?
C89 C88 C87 119.1(3) . . ?
C89 C88 P4 122.9(3) . . ?
C87 C88 P4 118.0(3) . . ?
C88 C89 C90 121.8(3) . . ?
C91 C90 C89 118.2(3) . . ?
C91 C90 C92 121.6(3) . . ?
C89 C90 C92 120.2(3) . . ?
C90 C91 C86 122.7(3) . . ?
C100 C99 C104 119.4(4) . . ?
C100 C99 P4 122.6(3) . . ?
C104 C99 P4 117.8(3) . . ?
C99 C100 C101 119.4(5) . . ?
C102 C101 C100 120.2(5) . . ?
C103 C102 C101 120.1(5) . . ?
C102 C103 C104 120.9(5) . . ?
C103 C104 C99 120.0(5) . . ?
C94 C93 C98 119.1(3) . . ?
C94 C93 P4 117.0(3) . . ?
C98 C93 P4 123.8(3) . . ?
C93 C94 C95 120.9(4) . . ?
C96 C95 C94 119.2(4) . . ?
C97 C96 C95 120.8(4) . . ?
C96 C97 C98 120.1(4) . . ?
C97 C98 C93 119.9(4) . . ?
C128 C123 C124 114.3(3) . . ?
C128 C123 B1 122.5(3) . . ?
C124 C123 B1 123.1(3) . . ?
C125 C124 C123 123.2(3) . . ?
C126 C125 C124 120.4(4) . . ?
C125 C126 C127 118.8(4) . . ?
C126 C127 C128 119.9(3) . . ?
C127 C128 C123 123.3(3) . . ?
C106 C105 C110 114.3(3) . . ?
C106 C105 B1 122.9(3) . . ?
C110 C105 B1 122.7(3) . . ?
C107 C106 C105 123.6(4) . . ?
C106 C107 C108 120.1(4) . . ?
C109 C108 C107 118.7(4) . . ?
C108 C109 C110 120.5(4) . . ?
C109 C110 C105 122.8(3) . . ?
C112 C111 C116 114.3(3) . . ?
C112 C111 B1 122.3(3) . . ?
C116 C111 B1 123.1(3) . . ?
C113 C112 C111 123.3(4) . . ?
C114 C113 C112 120.2(4) . . ?
C115 C114 C113 118.4(3) . . ?
C114 C115 C116 120.7(4) . . ?
C115 C116 C111 123.1(3) . . ?
C122 C117 C118 114.5(3) . . ?
C122 C117 B1 123.9(3) . . ?
C118 C117 B1 121.6(3) . . ?
C117 C122 C121 123.2(3) . . ?
C120 C121 C122 119.7(4) . . ?
C121 C120 C119 119.2(4) . . ?
C120 C119 C118 120.2(4) . . ?
C119 C118 C117 123.2(4) . . ?
C130 C129 C134 114.5(3) . . ?
C130 C129 B2 122.8(3) . . ?
C134 C129 B2 122.6(3) . . ?
C133 C134 C129 123.1(4) . . ?
C132 C133 C134 120.0(4) . . ?
C131 C132 C133 119.1(4) . . ?
C132 C131 C130 120.3(4) . . ?
C131 C130 C129 123.0(4) . . ?
C140 C135 C136 114.6(3) . . ?
C140 C135 B2 121.7(3) . . ?
C136 C135 B2 123.6(3) . . ?
C137 C136 C135 123.2(4) . . ?
C138 C137 C136 120.1(4) . . ?
C137 C138 C139 119.0(4) . . ?
C138 C139 C140 120.0(4) . . ?
C139 C140 C135 123.1(4) . . ?
C148 C147 C152 115.0(3) . . ?
C148 C147 B2 126.1(3) . . ?
C152 C147 B2 118.9(3) . . ?
C149 C148 C147 123.1(3) . . ?
C150 C149 C148 120.1(3) . . ?
C151 C150 C149 118.4(4) . . ?
C150 C151 C152 121.0(4) . . ?
C151 C152 C147 122.3(3) . . ?
C142 C141 C146 115.0(3) . . ?
C142 C141 B2 122.7(3) . . ?
C146 C141 B2 122.2(3) . . ?
C145 C146 C141 122.6(4) . . ?
C146 C145 C144 120.3(4) . . ?
C143 C144 C145 118.5(4) . . ?
C144 C143 C142 120.4(4) . . ?
C143 C142 C141 123.1(4) . . ?
Cl1 C153 Cl2 111.8(2) . . ?
N2 Cu1 N1 101.40(11) . . ?
N2 Cu1 P1 131.48(8) . . ?
N1 Cu1 P1 86.70(8) . . ?
N2 Cu1 P2 86.59(8) . . ?
N1 Cu1 P2 117.95(8) . . ?
P1 Cu1 P2 131.49(4) . . ?
N3 Cu2 N4 105.94(11) . . ?
N3 Cu2 P4 116.76(8) . . ?
N4 Cu2 P4 86.79(8) . . ?
N3 Cu2 P3 86.14(8) . . ?
N4 Cu2 P3 123.11(8) . . ?
P4 Cu2 P3 137.17(4) . . ?
C1 N1 C9 117.4(3) . . ?
C1 N1 Cu1 125.0(2) . . ?
C9 N1 Cu1 117.6(2) . . ?
C27 N2 C35 118.4(3) . . ?
C27 N2 Cu1 123.2(2) . . ?
C35 N2 Cu1 118.4(2) . . ?
C53 N3 C61 117.9(3) . . ?
C53 N3 Cu2 124.0(2) . . ?
C61 N3 Cu2 117.4(2) . . ?
C79 N4 C87 118.0(3) . . ?
C79 N4 Cu2 124.2(2) . . ?
C87 N4 Cu2 117.5(2) . . ?
C21 P1 C10 104.46(16) . . ?
C21 P1 C15 105.38(16) . . ?
C10 P1 C15 101.27(16) . . ?
C21 P1 Cu1 122.51(11) . . ?
C10 P1 Cu1 99.65(12) . . ?
C15 P1 Cu1 119.91(12) . . ?
C41 P2 C47 105.16(16) . . ?
C41 P2 C36 104.49(16) . . ?
C47 P2 C36 104.17(16) . . ?
C41 P2 Cu1 129.18(12) . . ?
C47 P2 Cu1 111.47(12) . . ?
C36 P2 Cu1 99.41(12) . . ?
N3 C61 C60 122.0(3) . . ?
N3 C61 C62 117.7(3) . . ?
C60 C61 C62 120.3(3) . . ?
C73 P3 C67 105.12(16) . . ?
C73 P3 C62 103.13(15) . . ?
C67 P3 C62 105.43(16) . . ?
C73 P3 Cu2 125.68(12) . . ?
C67 P3 Cu2 116.15(12) . . ?
C62 P3 Cu2 98.41(12) . . ?
C93 P4 C99 104.02(17) . . ?
C93 P4 C88 102.49(16) . . ?
C99 P4 C88 105.86(17) . . ?
C93 P4 Cu2 126.98(13) . . ?
C99 P4 Cu2 115.58(12) . . ?
C88 P4 Cu2 99.11(12) . . ?

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_deh073_sq
_database_code_depnum_ccdc_archive 'CCDC 1872866'
_audit_update_record             
;
2018-10-12 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H80 Cu2 F12 N4 P6'
_chemical_formula_weight         1926.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   24.0469(7)
_cell_length_b                   9.4323(3)
_cell_length_c                   20.6401(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.4900(16)
_cell_angle_gamma                90
_cell_volume                     4672.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      30.16

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.632
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6918
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87059
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.542
_diffrn_reflns_theta_max         30.614
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7202
_reflns_number_gt                4808
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+11.3057P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7202
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1144
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.000000 0.51296(4) 0.250000 0.01531(10) Uani 1 2 d S T P . .
P1 P 0.07002(2) 0.57927(6) 0.31684(3) 0.01509(12) Uani 1 1 d . . . . .
P2 P 0.250000 0.250000 0.500000 0.02138(19) Uani 1 2 d S . P . .
F1 F 0.18564(6) 0.24821(19) 0.47529(8) 0.0384(4) Uani 1 1 d . . . . .
F2 F 0.26457(8) 0.1678(2) 0.43602(9) 0.0614(6) Uani 1 1 d . . . . .
F3 F 0.25731(8) 0.3950(2) 0.46395(11) 0.0649(6) Uani 1 1 d . . . . .
C9 C -0.00882(9) 0.3799(2) 0.11865(10) 0.0147(4) Uani 1 1 d . . . . .
C7 C 0.04939(9) 0.1903(2) 0.07646(11) 0.0198(5) Uani 1 1 d . . . . .
C2 C 0.07715(10) 0.1840(3) 0.13901(11) 0.0216(5) Uani 1 1 d . . . . .
C1 C 0.06090(10) 0.2809(2) 0.18701(11) 0.0201(5) Uani 1 1 d . . . . .
H1 H 0.080855 0.278401 0.228156 0.024 Uiso 1 1 calc R U . . .
C8 C 0.00505(9) 0.2932(2) 0.06632(10) 0.0169(4) Uani 1 1 d . . . . .
C6 C 0.06612(11) 0.0939(3) 0.02929(12) 0.0265(5) Uani 1 1 d . . . . .
H6 H 0.048991 0.097044 -0.013395 0.032 Uiso 1 1 calc R U . . .
C3 C 0.11927(11) 0.0833(3) 0.15320(13) 0.0310(6) Uani 1 1 d . . . . .
H3 H 0.137759 0.080268 0.195183 0.037 Uiso 1 1 calc R U . . .
C4 C 0.13354(12) -0.0103(3) 0.10638(14) 0.0358(6) Uani 1 1 d . . . . .
H4 H 0.161583 -0.079424 0.115987 0.043 Uiso 1 1 calc R U . . .
C5 C 0.10675(11) -0.0042(3) 0.04428(13) 0.0327(6) Uani 1 1 d . . . . .
H5 H 0.116999 -0.069314 0.011984 0.039 Uiso 1 1 calc R U . . .
N1 N 0.02074(8) 0.37301(19) 0.17889(8) 0.0157(4) Uani 1 1 d . . . . .
C10 C 0.05321(9) 0.4791(2) 0.38922(10) 0.0153(4) Uani 1 1 d . . . . .
C12 C 0.06802(9) 0.4072(2) 0.50221(10) 0.0191(5) Uani 1 1 d . . . . .
C11 C 0.08158(9) 0.4918(2) 0.44924(10) 0.0188(5) Uani 1 1 d . . . . .
H11 H 0.110875 0.559048 0.454860 0.023 Uiso 1 1 calc R U . . .
C14 C 0.10000(10) 0.4217(3) 0.56681(11) 0.0263(5) Uani 1 1 d . . . . .
H14A H 0.078003 0.382240 0.600949 0.039 Uiso 1 1 calc R U . . .
H14B H 0.107495 0.522193 0.575746 0.039 Uiso 1 1 calc R U . . .
H14C H 0.135335 0.370244 0.565817 0.039 Uiso 1 1 calc R U . . .
C13 C 0.02570(10) 0.3103(2) 0.49355(10) 0.0195(5) Uani 1 1 d . . . . .
H13 H 0.016787 0.252523 0.529176 0.023 Uiso 1 1 calc R U . . .
C21 C 0.08517(10) 0.7612(2) 0.34164(11) 0.0188(5) Uani 1 1 d . . . . .
C15 C 0.13723(9) 0.5120(2) 0.29411(10) 0.0163(4) Uani 1 1 d . . . . .
C20 C 0.16938(10) 0.4148(3) 0.32937(11) 0.0235(5) Uani 1 1 d . . . . .
H20 H 0.158489 0.384499 0.370630 0.028 Uiso 1 1 calc R U . . .
C26 C 0.04310(11) 0.8611(3) 0.33110(12) 0.0260(5) Uani 1 1 d . . . . .
H26 H 0.006988 0.832244 0.315098 0.031 Uiso 1 1 calc R U . . .
C22 C 0.13755(11) 0.8060(3) 0.36507(12) 0.0260(5) Uani 1 1 d . . . . .
H22 H 0.166676 0.738713 0.372196 0.031 Uiso 1 1 calc R U . . .
C17 C 0.20265(11) 0.5043(3) 0.21000(13) 0.0328(6) Uani 1 1 d . . . . .
H17 H 0.214187 0.535873 0.169221 0.039 Uiso 1 1 calc R U . . .
C16 C 0.15432(10) 0.5571(3) 0.23390(11) 0.0248(5) Uani 1 1 d . . . . .
H16 H 0.132575 0.624388 0.209261 0.030 Uiso 1 1 calc R U . . .
C25 C 0.05400(13) 1.0034(3) 0.34404(13) 0.0350(6) Uani 1 1 d . . . . .
H25 H 0.025180 1.071421 0.336669 0.042 Uiso 1 1 calc R U . . .
C24 C 0.10588(13) 1.0467(3) 0.36732(13) 0.0338(6) Uani 1 1 d . . . . .
H24 H 0.112953 1.144153 0.375943 0.041 Uiso 1 1 calc R U . . .
C19 C 0.21762(12) 0.3608(3) 0.30493(13) 0.0364(7) Uani 1 1 d . . . . .
H19 H 0.239330 0.292865 0.329181 0.044 Uiso 1 1 calc R U . . .
C18 C 0.23402(11) 0.4061(3) 0.24530(14) 0.0378(7) Uani 1 1 d . . . . .
H18 H 0.267047 0.369296 0.228678 0.045 Uiso 1 1 calc R U . . .
C23 C 0.14776(12) 0.9480(3) 0.37816(13) 0.0328(6) Uani 1 1 d . . . . .
H23 H 0.183663 0.977435 0.394633 0.039 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.0577(18) 2 ?
Cu1 N1 2.0578(18) . ?
Cu1 P1 2.2016(6) 2 ?
Cu1 P1 2.2016(6) . ?
P1 C21 1.821(2) . ?
P1 C15 1.824(2) . ?
P1 C10 1.833(2) . ?
P2 F3 1.5718(18) 7_556 ?
P2 F3 1.5718(18) . ?
P2 F2 1.5887(16) . ?
P2 F2 1.5888(16) 7_556 ?
P2 F1 1.6000(15) . ?
P2 F1 1.6000(15) 7_556 ?
C9 N1 1.396(3) . ?
C9 C8 1.411(3) . ?
C9 C10 1.421(3) 2 ?
C7 C6 1.409(3) . ?
C7 C2 1.418(3) . ?
C7 C8 1.447(3) . ?
C2 C3 1.406(3) . ?
C2 C1 1.420(3) . ?
C1 N1 1.302(3) . ?
C8 C13 1.410(3) 2 ?
C6 C5 1.367(4) . ?
C3 C4 1.368(4) . ?
C4 C5 1.400(4) . ?
C10 C11 1.383(3) . ?
C12 C13 1.371(3) . ?
C12 C11 1.408(3) . ?
C12 C14 1.504(3) . ?
C21 C22 1.387(3) . ?
C21 C26 1.390(3) . ?
C15 C20 1.378(3) . ?
C15 C16 1.399(3) . ?
C20 C19 1.389(4) . ?
C26 C25 1.390(4) . ?
C22 C23 1.385(4) . ?
C17 C18 1.375(4) . ?
C17 C16 1.383(4) . ?
C25 C24 1.372(4) . ?
C24 C23 1.380(4) . ?
C19 C18 1.383(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 100.19(10) 2 . ?
N1 Cu1 P1 114.83(5) 2 2 ?
N1 Cu1 P1 86.83(5) . 2 ?
N1 Cu1 P1 86.83(5) 2 . ?
N1 Cu1 P1 114.83(5) . . ?
P1 Cu1 P1 146.99(4) 2 . ?
C21 P1 C15 103.58(10) . . ?
C21 P1 C10 107.87(10) . . ?
C15 P1 C10 105.86(10) . . ?
C21 P1 Cu1 125.18(8) . . ?
C15 P1 Cu1 113.32(7) . . ?
C10 P1 Cu1 99.56(7) . . ?
F3 P2 F3 180.0 7_556 . ?
F3 P2 F2 90.32(13) 7_556 . ?
F3 P2 F2 89.68(13) . . ?
F3 P2 F2 89.68(13) 7_556 7_556 ?
F3 P2 F2 90.32(13) . 7_556 ?
F2 P2 F2 180.0 . 7_556 ?
F3 P2 F1 90.45(10) 7_556 . ?
F3 P2 F1 89.55(9) . . ?
F2 P2 F1 89.31(9) . . ?
F2 P2 F1 90.69(9) 7_556 . ?
F3 P2 F1 89.55(9) 7_556 7_556 ?
F3 P2 F1 90.45(10) . 7_556 ?
F2 P2 F1 90.69(9) . 7_556 ?
F2 P2 F1 89.31(9) 7_556 7_556 ?
F1 P2 F1 180.0 . 7_556 ?
N1 C9 C8 121.6(2) . . ?
N1 C9 C10 118.09(19) . 2 ?
C8 C9 C10 120.32(19) . 2 ?
C6 C7 C2 117.6(2) . . ?
C6 C7 C8 124.9(2) . . ?
C2 C7 C8 117.5(2) . . ?
C3 C2 C7 120.8(2) . . ?
C3 C2 C1 121.0(2) . . ?
C7 C2 C1 118.2(2) . . ?
N1 C1 C2 125.0(2) . . ?
C13 C8 C9 118.0(2) 2 . ?
C13 C8 C7 123.1(2) 2 . ?
C9 C8 C7 118.96(19) . . ?
C5 C6 C7 120.7(2) . . ?
C4 C3 C2 119.8(2) . . ?
C3 C4 C5 119.9(3) . . ?
C6 C5 C4 121.2(2) . . ?
C1 N1 C9 118.64(19) . . ?
C1 N1 Cu1 123.11(15) . . ?
C9 N1 Cu1 118.23(14) . . ?
C11 C10 C9 119.0(2) . 2 ?
C11 C10 P1 124.36(17) . . ?
C9 C10 P1 116.58(15) 2 . ?
C13 C12 C11 118.8(2) . . ?
C13 C12 C14 120.8(2) . . ?
C11 C12 C14 120.4(2) . . ?
C10 C11 C12 121.5(2) . . ?
C12 C13 C8 122.4(2) . 2 ?
C22 C21 C26 119.0(2) . . ?
C22 C21 P1 123.15(18) . . ?
C26 C21 P1 117.62(18) . . ?
C20 C15 C16 119.1(2) . . ?
C20 C15 P1 124.95(17) . . ?
C16 C15 P1 115.83(17) . . ?
C15 C20 C19 120.4(2) . . ?
C25 C26 C21 119.8(2) . . ?
C23 C22 C21 120.6(2) . . ?
C18 C17 C16 120.0(2) . . ?
C17 C16 C15 120.4(2) . . ?
C24 C25 C26 120.8(3) . . ?
C25 C24 C23 119.7(2) . . ?
C18 C19 C20 120.0(2) . . ?
C17 C18 C19 120.2(2) . . ?
C24 C23 C22 120.1(3) . . ?

_refine_diff_density_max         0.606
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.086



####################################################################### 
# 
# 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_deh213
_database_code_depnum_ccdc_archive 'CCDC 1872867'
_audit_update_record             
;
2018-10-12 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C109 H88 Cl2 Cu2 F12 N4 P6'
_chemical_formula_weight         2065.63

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   27.3393(13)
_cell_length_b                   25.0872(11)
_cell_length_c                   17.9939(9)
_cell_angle_alpha                90
_cell_angle_beta                 128.5560(10)
_cell_angle_gamma                90
_cell_volume                     9651.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      30.78

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             4240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.671
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus tube'
_diffrn_radiation.monochromator  'TRIUMPH curved--crystal'
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            158133
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.401
_diffrn_reflns_theta_max         34.390
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18551
_reflns_number_gt                11902
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0788P)²+19.2010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18551
_refine_ls_number_parameters     645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1706
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.32106(14) 0.61285(12) 1.01839(18) 0.0444(6) Uani 1 1 d . . . . .
H1A H 0.329869 0.589907 0.983911 0.067 Uiso 1 1 calc R U . . .
H1B H 0.320227 0.591242 1.062957 0.067 Uiso 1 1 calc R U . . .
H1C H 0.353766 0.640056 1.053607 0.067 Uiso 1 1 calc R U . . .
C2 C 0.25921(12) 0.63924(10) 0.94949(17) 0.0353(5) Uani 1 1 d . . . . .
C3 C 0.23321(14) 0.67159(10) 0.98399(19) 0.0403(6) Uani 1 1 d . . . . .
C4 C 0.26448(17) 0.67548(12) 1.0832(2) 0.0513(7) Uani 1 1 d . . . . .
H4 H 0.303297 0.657863 1.127471 0.062 Uiso 1 1 calc R U . . .
C5 C 0.23800(19) 0.70497(14) 1.1144(2) 0.0608(10) Uani 1 1 d . . . . .
H5 H 0.258454 0.707301 1.180538 0.073 Uiso 1 1 calc R U . . .
C6 C 0.18185(19) 0.73127(13) 1.0503(3) 0.0593(9) Uani 1 1 d . . . . .
H6 H 0.164284 0.751561 1.073076 0.071 Uiso 1 1 calc R U . . .
C7 C 0.15102(16) 0.72846(11) 0.9540(2) 0.0498(7) Uani 1 1 d . . . . .
H7 H 0.112776 0.747096 0.910886 0.060 Uiso 1 1 calc R U . . .
C8 C 0.17637(14) 0.69787(10) 0.9195(2) 0.0394(6) Uani 1 1 d . . . . .
C9 C 0.14574(12) 0.69238(9) 0.81888(18) 0.0347(5) Uani 1 1 d . . . . .
C10 C 0.17436(11) 0.65988(8) 0.79187(16) 0.0299(4) Uani 1 1 d . . . . .
C11 C 0.14658(11) 0.65487(8) 0.69430(16) 0.0285(4) Uani 1 1 d . . . . .
C12 C 0.09073(11) 0.68018(9) 0.62666(18) 0.0332(5) Uani 1 1 d . . . . .
H12 H 0.072251 0.676422 0.561430 0.040 Uiso 1 1 calc R U . . .
C13 C 0.06050(12) 0.71141(9) 0.6520(2) 0.0374(5) Uani 1 1 d . . . . .
C14 C 0.08858(13) 0.71731(9) 0.7466(2) 0.0403(6) Uani 1 1 d . . . . .
H14 H 0.068788 0.739033 0.764133 0.048 Uiso 1 1 calc R U . . .
C15 C -0.00184(13) 0.73660(11) 0.5748(2) 0.0487(7) Uani 1 1 d . . . . .
H15A H -0.035507 0.711254 0.553756 0.073 Uiso 1 1 calc R U . . .
H15B H -0.002958 0.746110 0.520919 0.073 Uiso 1 1 calc R U . . .
H15C H -0.007502 0.768769 0.599578 0.073 Uiso 1 1 calc R U . . .
C16 C 0.22537(11) 0.66278(9) 0.64017(16) 0.0321(4) Uani 1 1 d . . . . .
C17 C 0.23434(14) 0.71525(11) 0.6695(2) 0.0456(6) Uani 1 1 d . . . . .
H17 H 0.214929 0.728381 0.694957 0.055 Uiso 1 1 calc R U . . .
C18 C 0.27137(17) 0.74894(13) 0.6622(3) 0.0616(9) Uani 1 1 d . . . . .
H18 H 0.277030 0.784975 0.682283 0.074 Uiso 1 1 calc R U . . .
C19 C 0.29994(18) 0.73027(16) 0.6259(3) 0.0670(10) Uani 1 1 d . . . . .
H19 H 0.325819 0.753240 0.621790 0.080 Uiso 1 1 calc R U . . .
C20 C 0.29104(19) 0.67866(17) 0.5956(3) 0.0683(10) Uani 1 1 d . . . . .
H20 H 0.310343 0.666091 0.569731 0.082 Uiso 1 1 calc R U . . .
C21 C 0.25402(15) 0.64431(13) 0.6024(2) 0.0498(7) Uani 1 1 d . . . . .
H21 H 0.248239 0.608446 0.581444 0.060 Uiso 1 1 calc R U . . .
C22 C 0.12346(10) 0.58707(9) 0.54913(15) 0.0296(4) Uani 1 1 d . . . . .
C23 C 0.09661(12) 0.53983(11) 0.54767(18) 0.0390(5) Uani 1 1 d . . . . .
H23 H 0.113145 0.521957 0.605517 0.047 Uiso 1 1 calc R U . . .
C24 C 0.04565(14) 0.51856(13) 0.4620(2) 0.0509(7) Uani 1 1 d . . . . .
H24 H 0.027171 0.486189 0.460877 0.061 Uiso 1 1 calc R U . . .
C25 C 0.02203(16) 0.54484(18) 0.3783(2) 0.0662(10) Uani 1 1 d . . . . .
H25 H -0.012713 0.530382 0.319394 0.079 Uiso 1 1 calc R U . . .
C26 C 0.04839(18) 0.59160(19) 0.3798(2) 0.0732(11) Uani 1 1 d . . . . .
H26 H 0.031376 0.609588 0.321829 0.088 Uiso 1 1 calc R U . . .
C27 C 0.09939(14) 0.61292(13) 0.46444(18) 0.0482(7) Uani 1 1 d . . . . .
H27 H 0.117891 0.645064 0.464771 0.058 Uiso 1 1 calc R U . . .
C28 C 0.36716(13) 0.64139(11) 0.8631(2) 0.0457(6) Uani 1 1 d . . . . .
H28A H 0.360808 0.657952 0.808311 0.069 Uiso 1 1 calc R U . . .
H28B H 0.403304 0.657788 0.921769 0.069 Uiso 1 1 calc R U . . .
H28C H 0.329777 0.646681 0.858319 0.069 Uiso 1 1 calc R U . . .
C29 C 0.37870(11) 0.58308(10) 0.86429(15) 0.0339(5) Uani 1 1 d . . . . .
C30 C 0.43122(11) 0.56506(11) 0.87037(16) 0.0383(6) Uani 1 1 d . . . . .
C31 C 0.46773(14) 0.60124(14) 0.86300(19) 0.0516(8) Uani 1 1 d . . . . .
H31 H 0.459898 0.638451 0.858605 0.062 Uiso 1 1 calc R U . . .
C32 C 0.51469(15) 0.58223(18) 0.8622(2) 0.0652(11) Uani 1 1 d . . . . .
H32 H 0.539146 0.606560 0.857214 0.078 Uiso 1 1 calc R U . . .
C33 C 0.52666(14) 0.52823(17) 0.8686(2) 0.0595(10) Uani 1 1 d . . . . .
H33 H 0.558407 0.515798 0.866087 0.071 Uiso 1 1 calc R U . . .
C34 C 0.49328(12) 0.49238(15) 0.87864(18) 0.0482(7) Uani 1 1 d . . . . .
H34 H 0.503229 0.455502 0.885842 0.058 Uiso 1 1 calc R U . . .
C35 C 0.44419(10) 0.51017(12) 0.87826(15) 0.0364(5) Uani 1 1 d . . . . .
C36 C 0.40474(10) 0.47388(10) 0.88201(15) 0.0317(5) Uani 1 1 d . . . . .
C37 C 0.35276(10) 0.49505(9) 0.87075(14) 0.0267(4) Uani 1 1 d . . . . .
C38 C 0.31159(10) 0.46018(9) 0.87001(14) 0.0265(4) Uani 1 1 d . . . . .
C39 C 0.32426(11) 0.40630(10) 0.88325(17) 0.0341(5) Uani 1 1 d . . . . .
H39 H 0.296847 0.383128 0.883410 0.041 Uiso 1 1 calc R U . . .
C40 C 0.37669(12) 0.38472(11) 0.8965(2) 0.0415(6) Uani 1 1 d . . . . .
C41 C 0.41510(11) 0.41870(11) 0.89394(18) 0.0395(5) Uani 1 1 d . . . . .
H41 H 0.449757 0.404338 0.900471 0.047 Uiso 1 1 calc R U . . .
C42 C 0.38993(16) 0.32588(13) 0.9130(3) 0.0646(9) Uani 1 1 d . . . . .
H42A H 0.388467 0.310635 0.861491 0.097 Uiso 1 1 calc R U . . .
H42B H 0.358416 0.308530 0.914436 0.097 Uiso 1 1 calc R U . . .
H42C H 0.431547 0.320146 0.973800 0.097 Uiso 1 1 calc R U . . .
C43 C 0.25201(10) 0.49109(9) 0.95300(14) 0.0288(4) Uani 1 1 d . . . . .
C44 C 0.20634(12) 0.51756(11) 0.95091(17) 0.0372(5) Uani 1 1 d . . . . .
H44 H 0.169214 0.529561 0.892055 0.045 Uiso 1 1 calc R U . . .
C45 C 0.21484(15) 0.52646(14) 1.03453(19) 0.0488(7) Uani 1 1 d . . . . .
H45 H 0.183074 0.543555 1.032648 0.059 Uiso 1 1 calc R U . . .
C46 C 0.26950(16) 0.51042(15) 1.12020(19) 0.0545(8) Uani 1 1 d . . . . .
H46 H 0.275884 0.517477 1.177561 0.065 Uiso 1 1 calc R U . . .
C47 C 0.31484(15) 0.48424(14) 1.12305(18) 0.0516(7) Uani 1 1 d . . . . .
H47 H 0.352346 0.473204 1.182335 0.062 Uiso 1 1 calc R U . . .
C48 C 0.30597(12) 0.47383(12) 1.03934(16) 0.0391(5) Uani 1 1 d . . . . .
H48 H 0.336916 0.454912 1.041440 0.047 Uiso 1 1 calc R U . . .
C49 C 0.18441(10) 0.43408(8) 0.77611(15) 0.0257(4) Uani 1 1 d . . . . .
C50 C 0.15933(11) 0.40476(10) 0.81088(18) 0.0357(5) Uani 1 1 d . . . . .
H50 H 0.171108 0.412803 0.871690 0.043 Uiso 1 1 calc R U . . .
C51 C 0.11724(13) 0.36389(11) 0.7572(2) 0.0474(6) Uani 1 1 d . . . . .
H51 H 0.100235 0.344181 0.781437 0.057 Uiso 1 1 calc R U . . .
C52 C 0.09998(14) 0.35172(11) 0.6693(2) 0.0503(7) Uani 1 1 d . . . . .
H52 H 0.070791 0.323925 0.632552 0.060 Uiso 1 1 calc R U . . .
C53 C 0.12502(15) 0.37985(12) 0.6346(2) 0.0505(7) Uani 1 1 d . . . . .
H53 H 0.113732 0.370946 0.574409 0.061 Uiso 1 1 calc R U . . .
C54 C 0.16664(14) 0.42111(11) 0.68705(18) 0.0416(6) Uani 1 1 d . . . . .
H54 H 0.183193 0.440711 0.662068 0.050 Uiso 1 1 calc R U . . .
Cu1 Cu 0.24717(2) 0.56911(2) 0.79894(2) 0.02593(7) Uani 1 1 d . . . . .
F1 F -0.0239(2) 0.75916(14) 0.3099(4) 0.1563(18) Uani 1 1 d . . . . .
F2 F 0.0521(3) 0.71635(14) 0.3186(4) 0.206(3) Uani 1 1 d . . . . .
F3A F 0.0429(7) 0.8075(5) 0.2937(11) 0.128(6) Uani 0.5 1 d . . P A -1
F3B F 0.0563(7) 0.7993(6) 0.3378(11) 0.119(4) Uani 0.5 1 d . . P A -2
F4 F 0.52777(13) 0.36306(16) 0.85675(17) 0.1274(14) Uani 1 1 d . . . . .
F5A F 0.4617(2) 0.41855(13) 0.7202(3) 0.0523(9) Uani 0.5 1 d . . P B -1
F6A F 0.4349(2) 0.33876(17) 0.7370(4) 0.0693(12) Uani 0.5 1 d . . P B -1
F5B F 0.4446(2) 0.3858(3) 0.7279(4) 0.098(2) Uani 0.5 1 d . . P B -2
F6B F 0.4716(2) 0.30636(17) 0.7106(3) 0.0834(15) Uani 0.5 1 d . . P B -2
N1 N 0.23032(9) 0.63260(7) 0.85856(13) 0.0305(4) Uani 1 1 d . . . . .
N2 N 0.33969(8) 0.54967(8) 0.85940(12) 0.0279(3) Uani 1 1 d . . . . .
P1 P 0.18712(3) 0.61435(2) 0.66397(4) 0.02540(11) Uani 1 1 d . . . . .
P2 P 0.24046(2) 0.48801(2) 0.84220(4) 0.02300(10) Uani 1 1 d . . . . .
P3 P 0.000000 0.75888(5) 0.250000 0.1168(9) Uani 1 2 d S T P . .
P4 P 0.500000 0.36324(4) 0.750000 0.0519(3) Uani 1 2 d S T P . .
Cl1 Cl 1.05228(8) 0.60624(7) 0.85135(12) 0.1238(6) Uani 1 1 d . . . . .
C55 C 0.9674(6) 0.5871(4) 0.7668(9) 0.126(5) Uani 0.5 1 d . . P C -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.491(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.311(3) . ?
C2 C3 1.449(3) . ?
C3 C8 1.396(4) . ?
C3 C4 1.423(4) . ?
C4 C5 1.376(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.411(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.452(3) . ?
C9 C10 1.410(3) . ?
C9 C14 1.411(4) . ?
C10 N1 1.400(3) . ?
C10 C11 1.419(3) . ?
C11 C12 1.378(3) . ?
C11 P1 1.820(2) . ?
C12 C13 1.405(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(4) . ?
C13 C15 1.511(4) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.382(4) . ?
C16 C21 1.398(3) . ?
C16 P1 1.820(2) . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.366(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.385(4) . ?
C22 C27 1.388(3) . ?
C22 P1 1.812(2) . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.368(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.494(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N2 1.316(3) . ?
C29 C30 1.443(4) . ?
C30 C35 1.407(4) . ?
C30 C31 1.415(3) . ?
C31 C32 1.378(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.410(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.445(3) . ?
C36 C41 1.402(4) . ?
C36 C37 1.408(3) . ?
C37 N2 1.399(3) . ?
C37 C38 1.419(3) . ?
C38 C39 1.379(3) . ?
C38 P2 1.818(2) . ?
C39 C40 1.406(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(4) . ?
C40 C42 1.505(4) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.386(3) . ?
C43 C44 1.394(3) . ?
C43 P2 1.815(2) . ?
C44 C45 1.390(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.375(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.393(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.392(3) . ?
C49 C54 1.393(3) . ?
C49 P2 1.822(2) . ?
C50 C51 1.386(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.375(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.374(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
Cu1 N2 2.0951(19) . ?
Cu1 N1 2.1251(18) . ?
Cu1 P1 2.2162(6) . ?
Cu1 P2 2.2265(6) . ?
F1 P3 1.570(3) . ?
F2 P3 1.581(4) . ?
F3A P3 1.527(14) . ?
F3B P3 1.692(18) . ?
F4 P4 1.565(3) . ?
F5A P4 1.615(4) . ?
F6A P4 1.755(4) . ?
F5B P4 1.423(4) . ?
F6B P4 1.567(4) . ?
Cl1 C55 1.878(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 122.1(3) . . ?
N1 C2 C1 118.1(2) . . ?
C3 C2 C1 119.8(2) . . ?
C8 C3 C4 119.8(2) . . ?
C8 C3 C2 119.8(2) . . ?
C4 C3 C2 120.3(3) . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 119.9(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C3 C8 C7 119.3(3) . . ?
C3 C8 C9 118.0(2) . . ?
C7 C8 C9 122.7(3) . . ?
C10 C9 C14 118.2(2) . . ?
C10 C9 C8 118.2(2) . . ?
C14 C9 C8 123.6(2) . . ?
N1 C10 C9 122.1(2) . . ?
N1 C10 C11 118.27(18) . . ?
C9 C10 C11 119.6(2) . . ?
C12 C11 C10 119.7(2) . . ?
C12 C11 P1 122.61(17) . . ?
C10 C11 P1 117.65(17) . . ?
C11 C12 C13 121.5(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 118.4(2) . . ?
C14 C13 C15 122.3(2) . . ?
C12 C13 C15 119.3(2) . . ?
C13 C14 C9 122.6(2) . . ?
C13 C14 H14 118.7 . . ?
C9 C14 H14 118.7 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 118.8(2) . . ?
C17 C16 P1 122.49(18) . . ?
C21 C16 P1 118.1(2) . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 119.7(3) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
C23 C22 C27 119.7(2) . . ?
C23 C22 P1 117.74(17) . . ?
C27 C22 P1 122.5(2) . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.7(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 119.5(3) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C30 122.2(2) . . ?
N2 C29 C28 117.9(2) . . ?
C30 C29 C28 119.9(2) . . ?
C35 C30 C31 119.3(3) . . ?
C35 C30 C29 119.4(2) . . ?
C31 C30 C29 121.2(3) . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 119.3(2) . . ?
C30 C35 C36 118.2(2) . . ?
C34 C35 C36 122.4(3) . . ?
C41 C36 C37 118.9(2) . . ?
C41 C36 C35 122.9(2) . . ?
C37 C36 C35 118.1(2) . . ?
N2 C37 C36 122.2(2) . . ?
N2 C37 C38 118.27(19) . . ?
C36 C37 C38 119.5(2) . . ?
C39 C38 C37 119.36(19) . . ?
C39 C38 P2 122.30(16) . . ?
C37 C38 P2 118.16(16) . . ?
C38 C39 C40 121.8(2) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C41 C40 C39 118.3(2) . . ?
C41 C40 C42 121.3(3) . . ?
C39 C40 C42 120.4(3) . . ?
C40 C41 C36 122.1(2) . . ?
C40 C41 H41 119.0 . . ?
C36 C41 H41 119.0 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 119.3(2) . . ?
C48 C43 P2 123.56(17) . . ?
C44 C43 P2 116.81(16) . . ?
C45 C44 C43 120.3(2) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C47 C46 C45 120.3(2) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 120.0(3) . . ?
C43 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C54 118.5(2) . . ?
C50 C49 P2 123.26(17) . . ?
C54 C49 P2 118.22(16) . . ?
C51 C50 C49 120.4(2) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C50 120.4(2) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 C51 119.9(2) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.3(3) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C49 120.5(2) . . ?
C53 C54 H54 119.7 . . ?
C49 C54 H54 119.7 . . ?
N2 Cu1 N1 118.93(7) . . ?
N2 Cu1 P1 121.21(5) . . ?
N1 Cu1 P1 85.63(5) . . ?
N2 Cu1 P2 86.65(5) . . ?
N1 Cu1 P2 114.67(5) . . ?
P1 Cu1 P2 133.23(2) . . ?
C2 N1 C10 119.6(2) . . ?
C2 N1 Cu1 125.03(17) . . ?
C10 N1 Cu1 113.48(13) . . ?
C29 N2 C37 119.5(2) . . ?
C29 N2 Cu1 123.54(17) . . ?
C37 N2 Cu1 114.82(13) . . ?
C22 P1 C16 105.55(11) . . ?
C22 P1 C11 102.79(10) . . ?
C16 P1 C11 104.14(10) . . ?
C22 P1 Cu1 125.81(8) . . ?
C16 P1 Cu1 117.26(8) . . ?
C11 P1 Cu1 97.53(7) . . ?
C43 P2 C38 106.86(10) . . ?
C43 P2 C49 104.38(10) . . ?
C38 P2 C49 102.39(10) . . ?
C43 P2 Cu1 110.43(8) . . ?
C38 P2 Cu1 98.05(7) . . ?
C49 P2 Cu1 132.01(7) . . ?
F3A P3 F1 99.0(7) . . ?
F3A P3 F1 80.6(7) . 2 ?
F1 P3 F1 179.5(3) . 2 ?
F3A P3 F2 96.2(5) . . ?
F1 P3 F2 91.4(2) . . ?
F1 P3 F2 88.9(2) 2 . ?
F3A P3 F2 166.0(5) . 2 ?
F1 P3 F2 88.9(2) . 2 ?
F1 P3 F2 91.4(2) 2 2 ?
F2 P3 F2 95.1(4) . 2 ?
F1 P3 F3B 83.2(6) . . ?
F1 P3 F3B 96.5(6) 2 . ?
F2 P3 F3B 79.8(5) . . ?
F2 P3 F3B 170.5(5) 2 . ?
F5B P4 F4 87.8(3) . . ?
F4 P4 F4 179.7(3) 2_656 . ?
F5B P4 F6B 95.4(4) . . ?
F4 P4 F6B 73.6(2) 2_656 . ?
F4 P4 F6B 106.1(2) . . ?
F4 P4 F5A 82.93(18) 2_656 . ?
F4 P4 F5A 97.4(2) . . ?
F4 P4 F6A 99.2(2) 2_656 . ?
F4 P4 F6A 80.72(19) . . ?
F5A P4 F6A 82.1(2) . . ?

_refine_diff_density_max         1.075
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.080

