# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_a12534
_database_code_depnum_ccdc_archive 'CCDC 1579853'
_audit_update_record             
;
2017-10-13 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H34 B Cl2 Cu F4 N2 P2'
_chemical_formula_sum            'C37 H34 B Cl2 Cu F4 N2 P2'
_chemical_formula_weight         789.85

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6389(6)
_cell_length_b                   14.0231(9)
_cell_length_c                   15.2963(10)
_cell_angle_alpha                106.227(4)
_cell_angle_beta                 104.039(4)
_cell_angle_gamma                99.734(4)
_cell_volume                     1862.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6609
_cell_measurement_theta_min      0.830
_cell_measurement_theta_max      25.060

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15617
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.06
_reflns_number_total             6526
_reflns_number_gt                4800
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0683P)²+1.7414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6526
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1307
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6670(4) 0.8986(3) 0.1404(3) 0.0292(8) Uani 1 1 d . . .
C2 C 0.7928(4) 0.9104(3) 0.2145(3) 0.0301(9) Uani 1 1 d . . .
C3 C 0.9287(4) 0.9149(3) 0.1974(3) 0.0417(10) Uani 1 1 d . . .
H3 H 1.0148 0.9222 0.2472 0.050 Uiso 1 1 calc R . .
C4 C 0.9372(5) 0.9089(4) 0.1070(3) 0.0470(11) Uani 1 1 d . . .
H4 H 1.0299 0.9115 0.0953 0.056 Uiso 1 1 calc R . .
C5 C 0.8150(5) 0.8991(3) 0.0343(3) 0.0445(11) Uani 1 1 d . . .
H5 H 0.8233 0.8963 -0.0270 0.053 Uiso 1 1 calc R . .
C6 C 0.6794(4) 0.8935(3) 0.0503(3) 0.0391(10) Uani 1 1 d . . .
H6 H 0.5941 0.8862 -0.0002 0.047 Uiso 1 1 calc R . .
C7 C 0.4593(4) 1.0080(3) 0.2010(3) 0.0305(9) Uani 1 1 d . . .
C8 C 0.5326(4) 1.0891(3) 0.1810(3) 0.0367(9) Uani 1 1 d . . .
H8 H 0.6079 1.0804 0.1515 0.044 Uiso 1 1 calc R . .
C9 C 0.4971(5) 1.1832(3) 0.2035(3) 0.0447(11) Uani 1 1 d . . .
H9 H 0.5487 1.2389 0.1904 0.054 Uiso 1 1 calc R . .
C10 C 0.3867(5) 1.1951(4) 0.2449(3) 0.0506(12) Uani 1 1 d . . .
H10 H 0.3606 1.2587 0.2593 0.061 Uiso 1 1 calc R . .
C11 C 0.3138(5) 1.1147(4) 0.2656(3) 0.0518(12) Uani 1 1 d . . .
H11 H 0.2379 1.1233 0.2945 0.062 Uiso 1 1 calc R . .
C12 C 0.3507(4) 1.0226(3) 0.2446(3) 0.0412(10) Uani 1 1 d . . .
H12 H 0.3012 0.9680 0.2602 0.049 Uiso 1 1 calc R . .
C13 C 0.3520(4) 0.8140(3) 0.0507(3) 0.0309(9) Uani 1 1 d . . .
C14 C 0.2686(4) 0.8644(3) 0.0005(3) 0.0360(9) Uani 1 1 d . . .
H14 H 0.2841 0.9367 0.0267 0.043 Uiso 1 1 calc R . .
C15 C 0.1634(4) 0.8107(4) -0.0870(3) 0.0462(11) Uani 1 1 d . . .
H15 H 0.1064 0.8461 -0.1200 0.055 Uiso 1 1 calc R . .
C16 C 0.1406(5) 0.7068(4) -0.1264(3) 0.0489(12) Uani 1 1 d . . .
H16 H 0.0684 0.6701 -0.1868 0.059 Uiso 1 1 calc R . .
C17 C 0.2234(5) 0.6557(4) -0.0778(3) 0.0514(12) Uani 1 1 d . . .
H17 H 0.2089 0.5837 -0.1053 0.062 Uiso 1 1 calc R . .
C18 C 0.3273(5) 0.7087(3) 0.0105(3) 0.0446(11) Uani 1 1 d . . .
H18 H 0.3822 0.6725 0.0440 0.053 Uiso 1 1 calc R . .
C19 C 0.4722(4) 0.6437(3) 0.3673(3) 0.0311(9) Uani 1 1 d . . .
C20 C 0.4693(4) 0.7379(3) 0.4280(3) 0.0296(8) Uani 1 1 d . . .
C21 C 0.4134(4) 0.7433(3) 0.5037(3) 0.0393(10) Uani 1 1 d . . .
H21 H 0.4106 0.8079 0.5438 0.047 Uiso 1 1 calc R . .
C22 C 0.3614(5) 0.6545(4) 0.5210(3) 0.0467(11) Uani 1 1 d . . .
H22 H 0.3239 0.6581 0.5735 0.056 Uiso 1 1 calc R . .
C23 C 0.3639(5) 0.5613(4) 0.4625(3) 0.0465(11) Uani 1 1 d . . .
H23 H 0.3282 0.5005 0.4749 0.056 Uiso 1 1 calc R . .
C24 C 0.4178(4) 0.5547(3) 0.3860(3) 0.0421(10) Uani 1 1 d . . .
H24 H 0.4179 0.4895 0.3456 0.050 Uiso 1 1 calc R . .
C25 C 0.7122(4) 0.6006(3) 0.2891(3) 0.0377(10) Uani 1 1 d . . .
C26 C 0.7284(6) 0.5202(4) 0.3218(4) 0.0637(15) Uani 1 1 d . . .
H26 H 0.6464 0.4811 0.3315 0.076 Uiso 1 1 calc R . .
C27 C 0.8638(7) 0.4953(6) 0.3408(4) 0.0825(19) Uani 1 1 d . . .
H27 H 0.8744 0.4399 0.3640 0.099 Uiso 1 1 calc R . .
C28 C 0.9802(6) 0.5501(5) 0.3261(4) 0.079(2) Uani 1 1 d . . .
H28 H 1.0723 0.5326 0.3388 0.095 Uiso 1 1 calc R . .
C29 C 0.9674(6) 0.6293(5) 0.2938(6) 0.098(3) Uani 1 1 d . . .
H29 H 1.0503 0.6675 0.2843 0.118 Uiso 1 1 calc R . .
C30 C 0.8316(5) 0.6555(4) 0.2743(4) 0.0680(16) Uani 1 1 d . . .
H30 H 0.8222 0.7109 0.2509 0.082 Uiso 1 1 calc R . .
C31 C 0.4064(4) 0.5368(3) 0.1686(3) 0.0369(9) Uani 1 1 d . . .
C32 C 0.4429(5) 0.4627(4) 0.1055(4) 0.0771(18) Uani 1 1 d . . .
H32 H 0.5439 0.4626 0.1147 0.093 Uiso 1 1 calc R . .
C33 C 0.3352(7) 0.3877(5) 0.0283(5) 0.113(3) Uani 1 1 d . . .
H33 H 0.3627 0.3368 -0.0149 0.135 Uiso 1 1 calc R . .
C34 C 0.1904(7) 0.3870(5) 0.0143(5) 0.089(2) Uani 1 1 d . . .
H34 H 0.1163 0.3349 -0.0379 0.107 Uiso 1 1 calc R . .
C35 C 0.1524(6) 0.4601(5) 0.0747(4) 0.0726(16) Uani 1 1 d . . .
H35 H 0.0513 0.4605 0.0643 0.087 Uiso 1 1 calc R . .
C36 C 0.2586(5) 0.5343(4) 0.1513(4) 0.0569(13) Uani 1 1 d . . .
H36 H 0.2295 0.5852 0.1935 0.068 Uiso 1 1 calc R . .
C37 C 0.0264(5) 0.2240(4) 0.4358(4) 0.0633(14) Uani 1 1 d . . .
H37A H 0.0045 0.2603 0.4944 0.076 Uiso 1 1 calc R A 1
H37B H 0.0408 0.1576 0.4419 0.076 Uiso 1 1 calc R A 1
N1 N 0.7762(3) 0.9124(2) 0.3058(2) 0.0335(7) Uani 1 1 d . . .
H1A H 0.7792 0.9780 0.3416 0.040 Uiso 1 1 calc R . .
H1B H 0.8511 0.8913 0.3390 0.040 Uiso 1 1 calc R . .
N2 N 0.5208(3) 0.8317(2) 0.4084(2) 0.0337(7) Uani 1 1 d . . .
H2A H 0.6068 0.8705 0.4560 0.040 Uiso 1 1 calc R . .
H2B H 0.4514 0.8692 0.4109 0.040 Uiso 1 1 calc R . .
P1 P 0.49170(10) 0.88006(8) 0.16725(7) 0.0296(2) Uani 1 1 d . . .
P2 P 0.54160(10) 0.64348(8) 0.26621(7) 0.0309(2) Uani 1 1 d . . .
Cu1 Cu 0.55954(5) 0.80703(3) 0.27746(3) 0.03229(16) Uani 1 1 d . . .
Cl1' Cl 0.1923(5) 0.2908(3) 0.4447(4) 0.0733(16) Uiso 0.432(9) 1 d P B 1
Cl1 Cl 0.1579(3) 0.3066(2) 0.4036(3) 0.0719(12) Uiso 0.568(9) 1 d P B 2
Cl2 Cl -0.13678(17) 0.19305(12) 0.34353(11) 0.0849(5) Uani 1 1 d . B .
F1 F 0.9529(3) 0.1080(2) 0.5641(2) 0.0661(8) Uani 1 1 d . . .
F2 F 0.7136(3) 0.05161(19) 0.47281(18) 0.0572(7) Uani 1 1 d . . .
F3 F 0.7747(3) 0.1224(2) 0.63329(18) 0.0590(7) Uani 1 1 d . . .
F4 F 0.8086(3) -0.03403(19) 0.5680(2) 0.0608(7) Uani 1 1 d . . .
B1 B 0.8120(5) 0.0623(4) 0.5590(3) 0.0351(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
C1 C2 1.394(5) . ?
C1 C6 1.394(5) . ?
C1 P1 1.827(3) . ?
C2 C3 1.391(5) . ?
C2 N1 1.437(5) . ?
C3 C4 1.384(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.384(5) . ?
C7 C12 1.384(5) . ?
C7 P1 1.826(4) . ?
C8 C9 1.390(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.385(6) . ?
C13 C14 1.390(5) . ?
C13 P1 1.828(4) . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.368(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.396(5) . ?
C19 C24 1.401(5) . ?
C19 P2 1.827(4) . ?
C20 C21 1.380(5) . ?
C20 N2 1.462(5) . ?
C21 C22 1.381(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.372(6) . ?
C25 C30 1.376(6) . ?
C25 P2 1.833(4) . ?
C26 C27 1.392(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.351(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.348(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.404(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.364(6) . ?
C31 C36 1.377(6) . ?
C31 P2 1.821(4) . ?
C32 C33 1.386(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.357(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.341(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 Cl1' 1.664(6) . ?
C37 Cl2 1.733(5) . ?
C37 Cl1 1.822(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
N1 Cu1 2.212(3) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
N2 Cu1 2.072(3) . ?
N2 H2A 0.9200 . ?
N2 H2B 0.9200 . ?
P1 Cu1 2.2305(11) . ?
P2 Cu1 2.2250(11) . ?
F1 B1 1.373(5) . ?
F2 B1 1.377(5) . ?
F3 B1 1.378(5) . ?
F4 B1 1.391(5) . ?

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 C6 119.5(3) . . ?
C2 C1 P1 116.1(3) . . ?
C6 C1 P1 124.2(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 N1 121.8(3) . . ?
C1 C2 N1 118.3(3) . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C8 C7 C12 118.8(4) . . ?
C8 C7 P1 123.2(3) . . ?
C12 C7 P1 117.9(3) . . ?
C7 C8 C9 120.6(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C18 C13 C14 118.3(4) . . ?
C18 C13 P1 118.6(3) . . ?
C14 C13 P1 123.1(3) . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.4(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.5(4) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 C24 118.0(4) . . ?
C20 C19 P2 118.0(3) . . ?
C24 C19 P2 124.0(3) . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 N2 119.7(3) . . ?
C19 C20 N2 119.2(3) . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C26 C25 C30 118.9(4) . . ?
C26 C25 P2 124.4(3) . . ?
C30 C25 P2 116.7(4) . . ?
C25 C26 C27 120.6(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 119.8(6) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.9(5) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.1(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 119.7(6) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C36 117.1(4) . . ?
C32 C31 P2 123.8(3) . . ?
C36 C31 P2 118.9(3) . . ?
C31 C32 C33 121.2(5) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 120.0(6) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.7(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.4(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 121.6(5) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
Cl1' C37 Cl2 127.6(4) . . ?
Cl1' C37 Cl1 24.16(17) . . ?
Cl2 C37 Cl1 103.9(3) . . ?
Cl1' C37 H37A 105.4 . . ?
Cl2 C37 H37A 105.4 . . ?
Cl1 C37 H37A 113.1 . . ?
Cl1' C37 H37B 105.4 . . ?
Cl2 C37 H37B 105.4 . . ?
Cl1 C37 H37B 121.6 . . ?
H37A C37 H37B 106.0 . . ?
C2 N1 Cu1 107.0(2) . . ?
C2 N1 H1A 110.3 . . ?
Cu1 N1 H1A 110.3 . . ?
C2 N1 H1B 110.3 . . ?
Cu1 N1 H1B 110.3 . . ?
H1A N1 H1B 108.6 . . ?
C20 N2 Cu1 114.4(2) . . ?
C20 N2 H2A 108.7 . . ?
Cu1 N2 H2A 108.7 . . ?
C20 N2 H2B 108.7 . . ?
Cu1 N2 H2B 108.7 . . ?
H2A N2 H2B 107.6 . . ?
C7 P1 C1 104.70(17) . . ?
C7 P1 C13 102.85(17) . . ?
C1 P1 C13 104.56(17) . . ?
C7 P1 Cu1 120.63(12) . . ?
C1 P1 Cu1 96.44(12) . . ?
C13 P1 Cu1 124.49(13) . . ?
C31 P2 C19 102.43(17) . . ?
C31 P2 C25 105.32(18) . . ?
C19 P2 C25 106.09(18) . . ?
C31 P2 Cu1 123.20(14) . . ?
C19 P2 Cu1 98.67(13) . . ?
C25 P2 Cu1 118.29(14) . . ?
N2 Cu1 N1 106.15(12) . . ?
N2 Cu1 P2 87.99(9) . . ?
N1 Cu1 P2 120.78(9) . . ?
N2 Cu1 P1 129.22(9) . . ?
N1 Cu1 P1 81.67(8) . . ?
P2 Cu1 P1 131.66(4) . . ?
F1 B1 F2 110.4(4) . . ?
F1 B1 F3 108.6(4) . . ?
F2 B1 F3 110.1(4) . . ?
F1 B1 F4 109.1(4) . . ?
F2 B1 F4 109.4(4) . . ?
F3 B1 F4 109.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.979
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_a12747
_database_code_depnum_ccdc_archive 'CCDC 1579854'
_audit_update_record             
;
2017-10-13 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 Cl Cu N2 P2'
_chemical_formula_sum            'C36 H32 Cl Cu N2 P2'
_chemical_formula_weight         653.57

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   13.9223(13)
_cell_length_b                   10.2775(10)
_cell_length_c                   22.565(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.272(2)
_cell_angle_gamma                90.00
_cell_volume                     3166.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5672
_cell_measurement_theta_min      0.566
_cell_measurement_theta_max      25.028

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6043
_exptl_absorpt_correction_T_max  0.8330
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17712
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.13
_reflns_number_total             5635
_reflns_number_gt                4784
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0619P)²+0.6326P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5635
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_restrained_S_all      1.184
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.02836(16) 1.0083(2) 0.12361(11) 0.0268(5) Uani 1 1 d . . .
C2 C 0.95751(18) 1.0677(3) 0.08112(12) 0.0326(6) Uani 1 1 d . . .
H2 H 0.8904 1.0516 0.0814 0.039 Uiso 1 1 calc R . .
C3 C 0.98206(19) 1.1501(3) 0.03809(13) 0.0389(6) Uani 1 1 d . . .
H3 H 0.9322 1.1899 0.0090 0.047 Uiso 1 1 calc R . .
C4 C 1.0792(2) 1.1742(3) 0.03762(12) 0.0365(6) Uani 1 1 d . . .
H4 H 1.0966 1.2313 0.0083 0.044 Uiso 1 1 calc R . .
C5 C 1.1508(2) 1.1156(3) 0.07957(13) 0.0430(7) Uani 1 1 d . . .
H5 H 1.2178 1.1320 0.0790 0.052 Uiso 1 1 calc R . .
C6 C 1.12649(18) 1.0334(3) 0.12250(12) 0.0405(7) Uani 1 1 d . . .
H6 H 1.1766 0.9937 0.1514 0.049 Uiso 1 1 calc R . .
C7 C 1.0863(2) 0.9148(3) 0.24362(12) 0.0395(7) Uani 1 1 d . . .
C8 C 1.0831(3) 1.0150(4) 0.28395(14) 0.0658(11) Uani 1 1 d . . .
H8 H 1.0277 1.0707 0.2795 0.079 Uiso 1 1 calc R . .
C9 C 1.1637(4) 1.0333(6) 0.33184(18) 0.1024(15) Uani 1 1 d . . .
H9 H 1.1644 1.1041 0.3590 0.123 Uiso 1 1 calc R . .
C10 C 1.2401(4) 0.9491(6) 0.3389(2) 0.0963(13) Uani 1 1 d . . .
H10 H 1.2936 0.9616 0.3716 0.116 Uiso 1 1 calc R . .
C11 C 1.2426(3) 0.8469(5) 0.30050(19) 0.0814(9) Uani 1 1 d . . .
H11 H 1.2965 0.7883 0.3069 0.098 Uiso 1 1 calc R . .
C12 C 1.1658(2) 0.8300(4) 0.25225(14) 0.0579(10) Uani 1 1 d . . .
H12 H 1.1672 0.7603 0.2248 0.070 Uiso 1 1 calc R . .
C13 C 0.99162(16) 0.7402(2) 0.15121(10) 0.0267(5) Uani 1 1 d . . .
C14 C 1.04279(18) 0.7008(3) 0.10678(11) 0.0356(6) Uani 1 1 d . . .
H14 H 1.0864 0.7598 0.0933 0.043 Uiso 1 1 calc R . .
C15 C 1.0308(2) 0.5778(3) 0.08233(13) 0.0438(7) Uani 1 1 d . . .
H15 H 1.0653 0.5526 0.0518 0.053 Uiso 1 1 calc R . .
C16 C 0.9684(2) 0.4909(3) 0.10243(13) 0.0446(7) Uani 1 1 d . . .
H16 H 0.9596 0.4063 0.0853 0.053 Uiso 1 1 calc R . .
C17 C 0.91864(19) 0.5265(3) 0.14741(13) 0.0364(6) Uani 1 1 d . . .
H17 H 0.8770 0.4656 0.1616 0.044 Uiso 1 1 calc R . .
C18 C 0.92942(17) 0.6506(3) 0.17165(11) 0.0286(5) Uani 1 1 d . . .
C19 C 0.65964(16) 0.7979(2) 0.06888(11) 0.0278(5) Uani 1 1 d . . .
C20 C 0.73442(17) 0.7276(2) 0.05126(11) 0.0295(5) Uani 1 1 d . . .
H20 H 0.8004 0.7423 0.0707 0.035 Uiso 1 1 calc R . .
C21 C 0.7134(2) 0.6364(3) 0.00555(13) 0.0384(6) Uani 1 1 d . . .
H21 H 0.7651 0.5897 -0.0068 0.046 Uiso 1 1 calc R . .
C22 C 0.6172(2) 0.6129(3) -0.02221(14) 0.0436(7) Uani 1 1 d . . .
H22 H 0.6028 0.5504 -0.0537 0.052 Uiso 1 1 calc R . .
C23 C 0.5429(2) 0.6801(3) -0.00420(14) 0.0449(7) Uani 1 1 d . . .
H23 H 0.4769 0.6632 -0.0230 0.054 Uiso 1 1 calc R . .
C24 C 0.56322(18) 0.7725(3) 0.04119(13) 0.0391(6) Uani 1 1 d . . .
H24 H 0.5112 0.8185 0.0534 0.047 Uiso 1 1 calc R . .
C25 C 0.58046(17) 0.9558(3) 0.15203(11) 0.0306(6) Uani 1 1 d . . .
C26 C 0.5591(2) 0.8698(3) 0.19482(13) 0.0425(7) Uani 1 1 d . . .
H26 H 0.6023 0.7995 0.2081 0.051 Uiso 1 1 calc R . .
C27 C 0.4751(2) 0.8858(3) 0.21831(15) 0.0517(8) Uani 1 1 d . . .
H27 H 0.4596 0.8249 0.2467 0.062 Uiso 1 1 calc R . .
C28 C 0.4141(2) 0.9898(4) 0.20055(15) 0.0520(9) Uani 1 1 d . . .
H28 H 0.3575 1.0020 0.2175 0.062 Uiso 1 1 calc R . .
C29 C 0.4350(2) 1.0759(3) 0.15849(15) 0.0480(8) Uani 1 1 d . . .
H29 H 0.3927 1.1476 0.1463 0.058 Uiso 1 1 calc R . .
C30 C 0.51774(18) 1.0586(3) 0.13363(13) 0.0379(6) Uani 1 1 d . . .
H30 H 0.5313 1.1175 0.1039 0.045 Uiso 1 1 calc R . .
C31 C 0.69912(16) 1.0686(2) 0.07438(11) 0.0269(5) Uani 1 1 d . . .
C32 C 0.68817(17) 1.0555(3) 0.01168(11) 0.0312(6) Uani 1 1 d . . .
H32 H 0.6732 0.9723 -0.0061 0.037 Uiso 1 1 calc R . .
C33 C 0.69842(19) 1.1595(3) -0.02489(12) 0.0367(6) Uani 1 1 d . . .
H33 H 0.6922 1.1481 -0.0672 0.044 Uiso 1 1 calc R . .
C34 C 0.71792(18) 1.2808(3) 0.00084(13) 0.0377(6) Uani 1 1 d . . .
H34 H 0.7243 1.3534 -0.0241 0.045 Uiso 1 1 calc R . .
C35 C 0.72821(18) 1.2976(3) 0.06207(13) 0.0360(6) Uani 1 1 d . . .
H35 H 0.7400 1.3823 0.0788 0.043 Uiso 1 1 calc R . .
C36 C 0.72157(17) 1.1924(3) 0.10025(11) 0.0301(6) Uani 1 1 d . . .
P1 P 0.98574(4) 0.90515(6) 0.17871(3) 0.02555(16) Uani 1 1 d . . .
P2 P 0.69321(4) 0.92875(6) 0.12322(3) 0.02628(16) Uani 1 1 d . . .
Cl1 Cl 0.81338(5) 0.99860(6) 0.28395(3) 0.03592(17) Uani 1 1 d . . .
Cu1 Cu 0.82885(2) 0.90149(3) 0.194100(13) 0.02762(12) Uani 1 1 d . . .
N1 N 0.87386(15) 0.6935(2) 0.21491(9) 0.0302(5) Uani 1 1 d . . .
H1A H 0.9111 0.6876 0.2533 0.036 Uiso 1 1 calc R . .
H1B H 0.8193 0.6421 0.2129 0.036 Uiso 1 1 calc R . .
N2 N 0.73506(18) 1.2108(2) 0.16167(10) 0.0456(6) Uani 1 1 d . . .
H2A H 0.7479 1.2890 0.1770 0.055 Uiso 1 1 calc R . .
H2B H 0.7308 1.1443 0.1856 0.055 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.377(3) . ?
C1 C6 1.396(3) . ?
C1 P1 1.819(2) . ?
C2 C3 1.381(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.381(5) . ?
C7 C12 1.392(5) . ?
C7 P1 1.821(3) . ?
C8 C9 1.409(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.357(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.366(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.398(3) . ?
C13 C18 1.402(3) . ?
C13 P1 1.813(3) . ?
C14 C15 1.377(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 N1 1.429(3) . ?
C19 C20 1.388(3) . ?
C19 C24 1.390(3) . ?
C19 P2 1.818(3) . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.382(4) . ?
C25 C26 1.384(4) . ?
C25 P2 1.834(2) . ?
C26 C27 1.385(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.369(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.400(3) . ?
C31 C36 1.409(3) . ?
C31 P2 1.823(3) . ?
C32 C33 1.375(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(4) . ?
C35 H35 0.9500 . ?
C36 N2 1.375(3) . ?
P1 Cu1 2.2781(7) . ?
P2 Cu1 2.2410(7) . ?
Cl1 Cu1 2.3075(7) . ?
Cu1 N1 2.251(2) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?

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 C6 118.4(2) . . ?
C2 C1 P1 116.70(17) . . ?
C6 C1 P1 124.9(2) . . ?
C1 C2 C3 121.3(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C8 C7 C12 120.1(3) . . ?
C8 C7 P1 116.9(3) . . ?
C12 C7 P1 123.0(2) . . ?
C7 C8 C9 118.8(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 122.2(4) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 119.0(4) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C7 120.3(4) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C14 C13 C18 118.7(2) . . ?
C14 C13 P1 125.4(2) . . ?
C18 C13 P1 115.42(18) . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.1(2) . . ?
C17 C18 N1 121.5(2) . . ?
C13 C18 N1 118.3(2) . . ?
C20 C19 C24 119.0(2) . . ?
C20 C19 P2 118.03(18) . . ?
C24 C19 P2 122.73(19) . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C30 C25 C26 119.3(2) . . ?
C30 C25 P2 123.0(2) . . ?
C26 C25 P2 117.8(2) . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 120.1(3) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C36 118.5(2) . . ?
C32 C31 P2 121.8(2) . . ?
C36 C31 P2 119.61(18) . . ?
C33 C32 C31 121.9(3) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 119.0(3) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 121.1(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
N2 C36 C35 120.2(2) . . ?
N2 C36 C31 121.1(2) . . ?
C35 C36 C31 118.7(2) . . ?
C13 P1 C1 105.56(11) . . ?
C13 P1 C7 104.31(13) . . ?
C1 P1 C7 102.46(11) . . ?
C13 P1 Cu1 98.36(8) . . ?
C1 P1 Cu1 124.36(8) . . ?
C7 P1 Cu1 119.22(9) . . ?
C19 P2 C31 102.20(11) . . ?
C19 P2 C25 103.07(11) . . ?
C31 P2 C25 103.75(12) . . ?
C19 P2 Cu1 117.30(8) . . ?
C31 P2 Cu1 113.50(8) . . ?
C25 P2 Cu1 115.22(8) . . ?
P2 Cu1 N1 115.41(6) . . ?
P2 Cu1 P1 126.05(3) . . ?
N1 Cu1 P1 79.12(5) . . ?
P2 Cu1 Cl1 111.27(3) . . ?
N1 Cu1 Cl1 107.30(6) . . ?
P1 Cu1 Cl1 112.57(3) . . ?
C18 N1 Cu1 108.45(15) . . ?
C18 N1 H1A 110.0 . . ?
Cu1 N1 H1A 110.0 . . ?
C18 N1 H1B 110.0 . . ?
Cu1 N1 H1B 110.0 . . ?
H1A N1 H1B 108.4 . . ?
C36 N2 H2A 120.0 . . ?
C36 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.13
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.154
####################################################################### 
# 
# 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_a16235
_database_code_depnum_ccdc_archive 'CCDC 1579855'
_audit_update_record             
;
2017-10-13 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 Cu N3 O2 P2'
_chemical_formula_sum            'C36 H32 Cu N3 O2 P2'
_chemical_formula_weight         664.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   11.5600(12)
_cell_length_b                   18.1994(18)
_cell_length_c                   15.3888(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.919(3)
_cell_angle_gamma                90.00
_cell_volume                     3155.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5602
_cell_measurement_theta_min      0.722
_cell_measurement_theta_max      25.050

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7430
_exptl_absorpt_correction_T_max  0.8254
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6074
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3709
_reflns_number_gt                2802
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0740P)²+1.0338P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3709
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1279
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6370(5) 0.19872(19) 0.6297(3) 0.0248(12) Uani 1 1 d . . .
C2 C 0.6210(4) 0.12667(19) 0.5981(3) 0.0312(12) Uani 1 1 d . . .
H2 H 0.5493 0.1132 0.5578 0.037 Uiso 1 1 calc R . .
C3 C 0.7086(5) 0.0752(2) 0.6251(3) 0.0396(14) Uani 1 1 d . . .
H3 H 0.6968 0.0263 0.6032 0.048 Uiso 1 1 calc R . .
C4 C 0.8124(5) 0.0934(2) 0.6831(3) 0.0433(15) Uani 1 1 d . . .
H4 H 0.8720 0.0573 0.7020 0.052 Uiso 1 1 calc R . .
C5 C 0.8302(5) 0.1651(2) 0.7142(3) 0.0405(13) Uani 1 1 d . . .
H5 H 0.9028 0.1784 0.7536 0.049 Uiso 1 1 calc R . .
C6 C 0.7424(5) 0.2168(2) 0.6878(3) 0.0338(14) Uani 1 1 d . . .
H6 H 0.7546 0.2656 0.7099 0.041 Uiso 1 1 calc R . .
C7 C 0.5583(4) 0.32530(18) 0.5162(2) 0.0279(12) Uani 1 1 d . . .
C8 C 0.6685(4) 0.3234(2) 0.4941(3) 0.0450(14) Uani 1 1 d . . .
H8 H 0.7264 0.2884 0.5211 0.054 Uiso 1 1 calc R . .
C9 C 0.6933(5) 0.3734(3) 0.4320(3) 0.0630(17) Uani 1 1 d . . .
H9 H 0.7684 0.3719 0.4165 0.076 Uiso 1 1 calc R . .
C10 C 0.6114(6) 0.4244(3) 0.3930(3) 0.0623(17) Uani 1 1 d . . .
H10 H 0.6298 0.4584 0.3511 0.075 Uiso 1 1 calc R . .
C11 C 0.5028(5) 0.4264(2) 0.4144(3) 0.0523(15) Uani 1 1 d . . .
H11 H 0.4456 0.4618 0.3873 0.063 Uiso 1 1 calc R . .
C12 C 0.4761(4) 0.3771(2) 0.4753(3) 0.0375(12) Uani 1 1 d . . .
H12 H 0.4002 0.3787 0.4893 0.045 Uiso 1 1 calc R . .
C13 C 0.5330(4) 0.32230(17) 0.6966(2) 0.0232(10) Uani 1 1 d . . .
C14 C 0.5770(4) 0.39392(18) 0.7012(3) 0.0317(12) Uani 1 1 d . . .
H14 H 0.6067 0.4127 0.6529 0.038 Uiso 1 1 calc R . .
C15 C 0.5786(4) 0.4380(2) 0.7740(3) 0.0382(13) Uani 1 1 d . . .
H15 H 0.6080 0.4868 0.7752 0.046 Uiso 1 1 calc R . .
C16 C 0.5375(4) 0.4112(2) 0.8450(3) 0.0390(13) Uani 1 1 d . . .
H16 H 0.5362 0.4421 0.8945 0.047 Uiso 1 1 calc R . .
C17 C 0.4981(4) 0.3398(2) 0.8445(2) 0.0361(13) Uani 1 1 d . . .
H17 H 0.4728 0.3211 0.8948 0.043 Uiso 1 1 calc R . .
C18 C 0.4949(4) 0.29439(19) 0.7704(2) 0.0292(12) Uani 1 1 d . . .
C19 C 0.1231(4) 0.32309(18) 0.6275(2) 0.0265(12) Uani 1 1 d . . .
C20 C 0.2117(4) 0.3657(2) 0.6787(3) 0.0350(12) Uani 1 1 d . . .
H20 H 0.2864 0.3696 0.6631 0.042 Uiso 1 1 calc R . .
C21 C 0.1918(5) 0.4027(2) 0.7527(3) 0.0455(14) Uani 1 1 d . . .
H21 H 0.2529 0.4319 0.7878 0.055 Uiso 1 1 calc R . .
C22 C 0.0835(5) 0.3971(2) 0.7753(3) 0.0433(14) Uani 1 1 d . . .
H22 H 0.0704 0.4222 0.8264 0.052 Uiso 1 1 calc R . .
C23 C -0.0049(5) 0.3559(2) 0.7249(3) 0.0424(14) Uani 1 1 d . . .
H23 H -0.0796 0.3525 0.7409 0.051 Uiso 1 1 calc R . .
C24 C 0.0137(4) 0.3186(2) 0.6499(3) 0.0327(12) Uani 1 1 d . . .
H24 H -0.0483 0.2903 0.6144 0.039 Uiso 1 1 calc R . .
C25 C 0.0312(4) 0.2112(2) 0.4971(3) 0.0240(12) Uani 1 1 d . . .
C26 C -0.0699(5) 0.2283(2) 0.4334(3) 0.0400(15) Uani 1 1 d . . .
H26 H -0.0770 0.2750 0.4052 0.048 Uiso 1 1 calc R . .
C27 C -0.1607(5) 0.1776(3) 0.4105(3) 0.0503(15) Uani 1 1 d . . .
H27 H -0.2302 0.1901 0.3672 0.060 Uiso 1 1 calc R . .
C28 C -0.1519(6) 0.1098(3) 0.4492(4) 0.0551(17) Uani 1 1 d . . .
H28 H -0.2142 0.0751 0.4323 0.066 Uiso 1 1 calc R . .
C29 C -0.0530(6) 0.0923(3) 0.5124(4) 0.0516(16) Uani 1 1 d . . .
H29 H -0.0473 0.0455 0.5402 0.062 Uiso 1 1 calc R . .
C30 C 0.0385(4) 0.1417(2) 0.5364(3) 0.0399(13) Uani 1 1 d . . .
H30 H 0.1073 0.1285 0.5801 0.048 Uiso 1 1 calc R . .
C31 C 0.1404(4) 0.3419(2) 0.4450(2) 0.0282(11) Uani 1 1 d . . .
C32 C 0.0974(5) 0.4122(2) 0.4528(3) 0.0546(16) Uani 1 1 d . . .
H32 H 0.0688 0.4244 0.5043 0.066 Uiso 1 1 calc R . .
C33 C 0.0950(5) 0.4650(3) 0.3879(3) 0.0706(18) Uani 1 1 d . . .
H33 H 0.0635 0.5124 0.3941 0.085 Uiso 1 1 calc R . .
C34 C 0.1385(5) 0.4482(3) 0.3145(3) 0.0591(16) Uani 1 1 d . . .
H34 H 0.1391 0.4847 0.2704 0.071 Uiso 1 1 calc R . .
C35 C 0.1809(4) 0.3794(3) 0.3042(3) 0.0473(14) Uani 1 1 d . . .
H35 H 0.2100 0.3684 0.2526 0.057 Uiso 1 1 calc R . .
C36 C 0.1820(4) 0.3249(2) 0.3688(3) 0.0324(12) Uani 1 1 d . . .
N1 N 0.3167(3) 0.06999(17) 0.5499(3) 0.0456(11) Uani 1 1 d . . .
N2 N 0.4491(4) 0.22370(17) 0.7701(2) 0.0503(12) Uani 1 1 d . . .
H2A H 0.4225 0.2079 0.8161 0.060 Uiso 1 1 calc R . .
H2B H 0.4467 0.1947 0.7239 0.060 Uiso 1 1 calc R . .
N3 N 0.2293(4) 0.25706(19) 0.3585(2) 0.0529(12) Uani 1 1 d . . .
H3A H 0.2338 0.2235 0.4002 0.063 Uiso 1 1 calc R . .
H3B H 0.2551 0.2472 0.3101 0.063 Uiso 1 1 calc R . .
O1 O 0.3300(3) 0.10617(14) 0.62106(19) 0.0446(9) Uani 1 1 d . . .
O2 O 0.3141(3) 0.11015(14) 0.48326(18) 0.0452(9) Uani 1 1 d . . .
P1 P 0.51615(11) 0.26471(5) 0.59784(7) 0.0258(3) Uani 1 1 d . . .
P2 P 0.15705(11) 0.27323(5) 0.53285(7) 0.0278(4) Uani 1 1 d . . .
Cu1 Cu 0.33402(5) 0.21677(2) 0.56010(3) 0.0378(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.380(6) . ?
C1 C2 1.396(5) . ?
C1 P1 1.824(4) . ?
C2 C3 1.373(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.367(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.386(5) . ?
C7 C8 1.391(5) . ?
C7 P1 1.818(3) . ?
C8 C9 1.396(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.366(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.368(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.395(5) . ?
C13 C18 1.402(5) . ?
C13 P1 1.821(4) . ?
C14 C15 1.374(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(5) . ?
C17 H17 0.9500 . ?
C18 N2 1.391(4) . ?
C19 C20 1.382(5) . ?
C19 C24 1.386(5) . ?
C19 P2 1.832(3) . ?
C20 C21 1.386(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.362(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.382(6) . ?
C25 C30 1.396(5) . ?
C25 P2 1.827(5) . ?
C26 C27 1.383(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.363(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.363(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.389(5) . ?
C31 C36 1.398(5) . ?
C31 P2 1.819(4) . ?
C32 C33 1.382(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.369(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.367(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.403(5) . ?
C35 H35 0.9500 . ?
C36 N3 1.373(5) . ?
N1 O2 1.254(4) . ?
N1 O1 1.257(4) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
O1 Cu1 2.226(3) . ?
O2 Cu1 2.257(3) . ?
P1 Cu1 2.2326(13) . ?
P2 Cu1 2.2435(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
C6 C1 C2 118.6(4) . . ?
C6 C1 P1 122.0(3) . . ?
C2 C1 P1 119.4(4) . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C12 C7 C8 118.6(4) . . ?
C12 C7 P1 117.7(3) . . ?
C8 C7 P1 123.8(3) . . ?
C7 C8 C9 119.4(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 121.1(5) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 121.1(4) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C14 C13 C18 118.3(3) . . ?
C14 C13 P1 123.4(3) . . ?
C18 C13 P1 118.2(3) . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
N2 C18 C17 119.3(3) . . ?
N2 C18 C13 121.4(3) . . ?
C17 C18 C13 119.3(3) . . ?
C20 C19 C24 119.5(3) . . ?
C20 C19 P2 117.9(3) . . ?
C24 C19 P2 122.6(3) . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 119.7(4) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C30 118.1(4) . . ?
C26 C25 P2 124.4(3) . . ?
C30 C25 P2 117.5(4) . . ?
C27 C26 C25 120.3(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 120.4(5) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C32 C31 C36 118.3(3) . . ?
C32 C31 P2 123.3(3) . . ?
C36 C31 P2 118.2(3) . . ?
C33 C32 C31 121.8(4) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C34 C33 C32 119.3(4) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.9(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
N3 C36 C31 121.1(3) . . ?
N3 C36 C35 119.7(3) . . ?
C31 C36 C35 119.1(4) . . ?
O2 N1 O1 112.5(3) . . ?
C18 N2 H2A 120.0 . . ?
C18 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C36 N3 H3A 120.0 . . ?
C36 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
N1 O1 Cu1 96.7(2) . . ?
N1 O2 Cu1 95.3(2) . . ?
C7 P1 C13 103.43(15) . . ?
C7 P1 C1 106.10(18) . . ?
C13 P1 C1 102.83(19) . . ?
C7 P1 Cu1 116.12(15) . . ?
C13 P1 Cu1 111.16(13) . . ?
C1 P1 Cu1 115.70(15) . . ?
C31 P2 C25 104.8(2) . . ?
C31 P2 C19 104.20(16) . . ?
C25 P2 C19 104.37(17) . . ?
C31 P2 Cu1 113.18(13) . . ?
C25 P2 Cu1 113.88(14) . . ?
C19 P2 Cu1 115.25(15) . . ?
O1 Cu1 P1 110.54(9) . . ?
O1 Cu1 P2 112.90(9) . . ?
P1 Cu1 P2 129.58(4) . . ?
O1 Cu1 O2 55.53(10) . . ?
P1 Cu1 O2 116.87(8) . . ?
P2 Cu1 O2 108.30(9) . . ?

_diffrn_measured_fraction_theta_max 0.661
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.661
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.105
