# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1474303'
_audit_update_record             
;
2016-04-14 deposited with the CCDC.
2018-05-22 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         ?
_chemical_formula_sum            'C43 H33 Cu I N P2'
_chemical_formula_weight         816.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 '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'
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'

_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                   9.9624(10)
_cell_length_b                   12.3946(10)
_cell_length_c                   15.458(2)
_cell_angle_alpha                98.93(2)
_cell_angle_beta                 90.23(2)
_cell_angle_gamma                110.90(2)
_cell_volume                     1757.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.623
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            29337
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.336
_diffrn_reflns_theta_max         27.589
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8112
_reflns_number_gt                6967
_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)+(0.0307P)²+0.7027P] 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         8112
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0624
_refine_ls_wR_factor_gt          0.0592
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
I1 I 0.44187(2) 0.46861(2) 0.31332(2) 0.02885(5) Uani 1 1 d . . . . .
Cu1 Cu 0.32549(2) 0.62467(2) 0.29781(2) 0.01997(6) Uani 1 1 d . . . . .
P1 P 0.08920(5) 0.56403(4) 0.25713(3) 0.01852(10) Uani 1 1 d . . . . .
P2 P 0.47413(5) 0.77261(4) 0.23494(3) 0.02021(10) Uani 1 1 d . . . . .
N1 N 0.26451(17) 0.65955(14) 0.42547(10) 0.0207(3) Uani 1 1 d . . . . .
C1 C 0.3564(2) 0.69641(19) 0.49510(13) 0.0269(4) Uani 1 1 d . . . . .
H1 H 0.4546 0.7085 0.4863 0.032 Uiso 1 1 calc R U . . .
C2 C 0.3175(2) 0.71876(19) 0.58130(14) 0.0296(5) Uani 1 1 d . . . . .
H2 H 0.3881 0.7460 0.6290 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1771(2) 0.70071(17) 0.59533(13) 0.0255(4) Uani 1 1 d . . . . .
H3 H 0.1487 0.7157 0.6532 0.031 Uiso 1 1 calc R U . . .
C4 C 0.0731(2) 0.65940(17) 0.52329(13) 0.0213(4) Uani 1 1 d . . . . .
C5 C 0.1212(2) 0.63905(16) 0.43801(12) 0.0181(4) Uani 1 1 d . . . . .
C6 C 0.0190(2) 0.59424(16) 0.36429(12) 0.0194(4) Uani 1 1 d . . . . .
C7 C -0.1239(2) 0.57266(18) 0.37765(13) 0.0241(4) Uani 1 1 d . . . . .
H7 H -0.1922 0.5438 0.3287 0.029 Uiso 1 1 calc R U . . .
C8 C -0.1715(2) 0.59228(18) 0.46230(14) 0.0254(4) Uani 1 1 d . . . . .
H8 H -0.2710 0.5761 0.4697 0.031 Uiso 1 1 calc R U . . .
C9 C -0.0756(2) 0.63434(18) 0.53364(13) 0.0242(4) Uani 1 1 d . . . . .
H9 H -0.1086 0.6469 0.5905 0.029 Uiso 1 1 calc R U . . .
C10 C -0.0238(2) 0.41342(17) 0.21065(12) 0.0226(4) Uani 1 1 d . . . . .
C11 C 0.0412(2) 0.32994(18) 0.20256(13) 0.0272(4) Uani 1 1 d . . . . .
H11 H 0.1402 0.3526 0.2202 0.033 Uiso 1 1 calc R U . . .
C12 C -0.0392(3) 0.2131(2) 0.16853(15) 0.0372(6) Uani 1 1 d . . . . .
H12 H 0.0049 0.1561 0.1632 0.045 Uiso 1 1 calc R U . . .
C13 C -0.1832(3) 0.1804(2) 0.14261(15) 0.0437(7) Uani 1 1 d . . . . .
H13 H -0.2378 0.1008 0.1195 0.052 Uiso 1 1 calc R U . . .
C14 C -0.2479(3) 0.2624(2) 0.15003(16) 0.0408(6) Uani 1 1 d . . . . .
H14 H -0.3469 0.2392 0.1321 0.049 Uiso 1 1 calc R U . . .
C15 C -0.1693(2) 0.3788(2) 0.18349(14) 0.0316(5) Uani 1 1 d . . . . .
H15 H -0.2143 0.4352 0.1880 0.038 Uiso 1 1 calc R U . . .
C16 C 0.0378(2) 0.65260(18) 0.18947(13) 0.0219(4) Uani 1 1 d . . . . .
C17 C 0.0181(3) 0.6179(2) 0.09866(14) 0.0318(5) Uani 1 1 d . . . . .
H17 H 0.0145 0.5419 0.0734 0.038 Uiso 1 1 calc R U . . .
C18 C 0.0036(3) 0.6933(2) 0.04518(15) 0.0382(6) Uani 1 1 d . . . . .
H18 H -0.0089 0.6692 -0.0167 0.046 Uiso 1 1 calc R U . . .
C19 C 0.0071(2) 0.8035(2) 0.08142(15) 0.0344(5) Uani 1 1 d . . . . .
H19 H -0.0023 0.8553 0.0446 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0244(2) 0.8379(2) 0.17081(15) 0.0304(5) Uani 1 1 d . . . . .
H20 H 0.0251 0.9132 0.1958 0.036 Uiso 1 1 calc R U . . .
C21 C 0.0411(2) 0.76312(19) 0.22498(14) 0.0258(4) Uani 1 1 d . . . . .
H21 H 0.0547 0.7881 0.2867 0.031 Uiso 1 1 calc R U . . .
C22 C 0.4186(2) 0.89310(17) 0.21198(13) 0.0232(4) Uani 1 1 d . . . . .
C23 C 0.4140(2) 0.91729(19) 0.12829(14) 0.0291(5) Uani 1 1 d . . . . .
H23 H 0.4351 0.8684 0.0809 0.035 Uiso 1 1 calc R U . . .
C24 C 0.3786(2) 1.0128(2) 0.11115(16) 0.0346(5) Uani 1 1 d . . . . .
H24 H 0.3765 1.0274 0.0527 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3477(2) 1.0841(2) 0.17741(17) 0.0345(5) Uani 1 1 d . . . . .
H25 H 0.3269 1.1495 0.1654 0.041 Uiso 1 1 calc R U . . .
C26 C 0.3464(2) 1.06119(18) 0.26451(15) 0.0272(4) Uani 1 1 d . . . . .
C27 C 0.3822(2) 0.96542(18) 0.28275(14) 0.0246(4) Uani 1 1 d . . . . .
C28 C 0.3797(2) 0.94513(19) 0.37098(14) 0.0279(4) Uani 1 1 d . . . . .
H28 H 0.4038 0.8820 0.3849 0.033 Uiso 1 1 calc R U . . .
C29 C 0.3428(2) 1.0161(2) 0.43601(16) 0.0354(5) Uani 1 1 d . . . . .
H29 H 0.3407 1.0012 0.4946 0.042 Uiso 1 1 calc R U . . .
C30 C 0.3081(2) 1.1101(2) 0.41696(17) 0.0371(6) Uani 1 1 d . . . . .
H30 H 0.2829 1.1587 0.4627 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3101(2) 1.1326(2) 0.33364(17) 0.0354(5) Uani 1 1 d . . . . .
H31 H 0.2869 1.1970 0.3217 0.042 Uiso 1 1 calc R U . . .
C32 C 0.6530(2) 0.85372(18) 0.29088(13) 0.0221(4) Uani 1 1 d . . . . .
C33 C 0.7286(2) 0.97219(18) 0.28924(15) 0.0282(5) Uani 1 1 d . . . . .
H33 H 0.6882 1.0141 0.2573 0.034 Uiso 1 1 calc R U . . .
C34 C 0.8626(2) 1.02922(19) 0.33391(16) 0.0318(5) Uani 1 1 d . . . . .
H34 H 0.9138 1.1096 0.3317 0.038 Uiso 1 1 calc R U . . .
C35 C 0.9221(2) 0.97013(19) 0.38146(14) 0.0299(5) Uani 1 1 d . . . . .
H35 H 1.0132 1.0099 0.4127 0.036 Uiso 1 1 calc R U . . .
C36 C 0.8486(2) 0.8530(2) 0.38332(15) 0.0294(5) Uani 1 1 d . . . . .
H36 H 0.8898 0.8119 0.4155 0.035 Uiso 1 1 calc R U . . .
C37 C 0.7149(2) 0.79456(18) 0.33857(14) 0.0261(4) Uani 1 1 d . . . . .
H37 H 0.6652 0.7138 0.3404 0.031 Uiso 1 1 calc R U . . .
C38 C 0.5084(2) 0.71527(18) 0.12454(13) 0.0249(4) Uani 1 1 d . . . . .
C39 C 0.3940(3) 0.6265(2) 0.07498(15) 0.0327(5) Uani 1 1 d . . . . .
H39 H 0.3068 0.5913 0.1016 0.039 Uiso 1 1 calc R U . . .
C40 C 0.4058(3) 0.5891(2) -0.01306(15) 0.0409(6) Uani 1 1 d . . . . .
H40 H 0.3263 0.5297 -0.0467 0.049 Uiso 1 1 calc R U . . .
C41 C 0.5326(3) 0.6378(3) -0.05153(16) 0.0442(6) Uani 1 1 d . . . . .
H41 H 0.5406 0.6126 -0.1119 0.053 Uiso 1 1 calc R U . . .
C42 C 0.6478(3) 0.7231(3) -0.00238(16) 0.0443(6) Uani 1 1 d . . . . .
H42 H 0.7359 0.7555 -0.0289 0.053 Uiso 1 1 calc R U . . .
C43 C 0.6370(3) 0.7626(2) 0.08543(15) 0.0358(5) Uani 1 1 d . . . . .
H43 H 0.7172 0.8218 0.1187 0.043 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
I1 Cu1 2.6239(4) . ?
Cu1 N1 2.0933(16) . ?
Cu1 P1 2.2540(7) . ?
Cu1 P2 2.2643(8) . ?
P1 C16 1.820(2) . ?
P1 C10 1.829(2) . ?
P1 C6 1.8376(19) . ?
P2 C38 1.826(2) . ?
P2 C32 1.837(2) . ?
P2 C22 1.848(2) . ?
N1 C1 1.321(3) . ?
N1 C5 1.378(2) . ?
C1 C2 1.403(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.360(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(3) . ?
C3 H3 0.9500 . ?
C4 C9 1.416(3) . ?
C4 C5 1.421(3) . ?
C5 C6 1.426(3) . ?
C6 C7 1.374(3) . ?
C7 C8 1.409(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.363(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.394(3) . ?
C10 C15 1.399(3) . ?
C11 C12 1.396(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.383(3) . ?
C16 C17 1.394(3) . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.377(3) . ?
C22 C27 1.436(3) . ?
C23 C24 1.411(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.356(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.418(3) . ?
C25 H25 0.9500 . ?
C26 C31 1.412(3) . ?
C26 C27 1.421(3) . ?
C27 C28 1.424(3) . ?
C28 C29 1.371(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.358(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.395(3) . ?
C32 C37 1.395(3) . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.389(3) . ?
C38 C39 1.391(3) . ?
C39 C40 1.388(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.373(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P1 85.70(5) . . ?
N1 Cu1 P2 119.94(5) . . ?
P1 Cu1 P2 116.23(3) . . ?
N1 Cu1 I1 101.53(5) . . ?
P1 Cu1 I1 119.31(2) . . ?
P2 Cu1 I1 111.279(19) . . ?
C16 P1 C10 104.05(9) . . ?
C16 P1 C6 104.58(9) . . ?
C10 P1 C6 105.35(9) . . ?
C16 P1 Cu1 115.96(7) . . ?
C10 P1 Cu1 124.92(7) . . ?
C6 P1 Cu1 99.64(7) . . ?
C38 P2 C32 105.19(9) . . ?
C38 P2 C22 100.48(9) . . ?
C32 P2 C22 101.62(9) . . ?
C38 P2 Cu1 109.83(7) . . ?
C32 P2 Cu1 116.46(7) . . ?
C22 P2 Cu1 121.12(7) . . ?
C1 N1 C5 118.33(17) . . ?
C1 N1 Cu1 123.01(14) . . ?
C5 N1 Cu1 118.62(12) . . ?
N1 C1 C2 124.0(2) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 118.86(19) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.78(19) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C9 C4 C3 122.65(18) . . ?
C9 C4 C5 119.42(18) . . ?
C3 C4 C5 117.89(18) . . ?
N1 C5 C4 121.17(17) . . ?
N1 C5 C6 119.39(17) . . ?
C4 C5 C6 119.42(17) . . ?
C7 C6 C5 118.94(17) . . ?
C7 C6 P1 124.43(15) . . ?
C5 C6 P1 116.59(14) . . ?
C6 C7 C8 121.53(19) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 120.40(19) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C4 120.27(18) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
C11 C10 C15 119.27(19) . . ?
C11 C10 P1 117.00(15) . . ?
C15 C10 P1 123.73(17) . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 120.1(2) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C21 C16 C17 118.81(19) . . ?
C21 C16 P1 120.57(15) . . ?
C17 C16 P1 119.78(16) . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.3(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.4(2) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C27 118.70(19) . . ?
C23 C22 P2 121.50(16) . . ?
C27 C22 P2 119.79(15) . . ?
C22 C23 C24 121.6(2) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C31 C26 C25 120.8(2) . . ?
C31 C26 C27 119.4(2) . . ?
C25 C26 C27 119.8(2) . . ?
C26 C27 C28 118.18(19) . . ?
C26 C27 C22 119.05(19) . . ?
C28 C27 C22 122.77(19) . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.6(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 120.6(2) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C26 120.7(2) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C33 C32 C37 118.54(19) . . ?
C33 C32 P2 123.05(16) . . ?
C37 C32 P2 118.40(15) . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.5(2) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 119.5(2) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 120.36(19) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C43 C38 C39 118.9(2) . . ?
C43 C38 P2 123.59(17) . . ?
C39 C38 P2 117.22(16) . . ?
C40 C39 C38 120.6(2) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 119.8(2) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C43 120.9(2) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C38 119.8(2) . . ?
C42 C43 H43 120.1 . . ?
C38 C43 H43 120.1 . . ?

_refine_diff_density_max         0.821
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1575081'
_audit_update_record             
;
2017-09-17 deposited with the CCDC.
2018-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H35 Cl3 Cu N P2'
_chemical_formula_sum            'C44 H35 Cl3 Cu N P2'
_chemical_formula_weight         809.56

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'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   11.931(2)
_cell_length_b                   16.962(3)
_cell_length_c                   19.244(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3894.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8779
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8214
_exptl_absorpt_correction_T_max  0.8414
_exptl_absorpt_process_details   Process-auto

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            36567
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         27.42
_reflns_number_total             8779
_reflns_number_gt                6998
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Process-auto
_computing_cell_refinement       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0964P)²+1.0792P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(16)
_refine_ls_number_reflns         8779
_refine_ls_number_parameters     448
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1546
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.069
_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
Cu1 Cu 0.87773(4) 0.16060(3) 0.77091(3) 0.03747(15) Uani 1 1 d . . .
P1 P 0.83860(9) 0.17682(6) 0.65701(5) 0.0373(2) Uani 1 1 d . . .
P2 P 0.76283(9) 0.08518(6) 0.83590(6) 0.0355(2) Uani 1 1 d . . .
Cl1 Cl 1.06464(9) 0.15317(8) 0.80192(7) 0.0516(3) Uani 1 1 d . . .
N1 N 0.8628(3) 0.2869(2) 0.77601(17) 0.0384(8) Uani 1 1 d . . .
C1 C 0.8473(4) 0.2847(2) 0.6512(2) 0.0386(9) Uani 1 1 d . . .
C2 C 0.8583(3) 0.3275(2) 0.71405(19) 0.0347(9) Uani 1 1 d . . .
C3 C 0.8682(4) 0.4097(3) 0.7122(2) 0.0416(10) Uani 1 1 d . . .
C4 C 0.8694(4) 0.4498(3) 0.6470(2) 0.0506(11) Uani 1 1 d . . .
H4 H 0.8759 0.5044 0.6454 0.061 Uiso 1 1 calc R . .
C5 C 0.8608(5) 0.4073(3) 0.5872(3) 0.0599(14) Uani 1 1 d . . .
H5 H 0.8622 0.4331 0.5446 0.072 Uiso 1 1 calc R . .
C6 C 0.8499(5) 0.3248(3) 0.5892(2) 0.0519(12) Uani 1 1 d . . .
H6 H 0.8443 0.2969 0.5478 0.062 Uiso 1 1 calc R . .
C7 C 0.8806(4) 0.4514(3) 0.7755(2) 0.0505(11) Uani 1 1 d . . .
H7 H 0.8880 0.5060 0.7757 0.061 Uiso 1 1 calc R . .
C8 C 0.8812(5) 0.4102(3) 0.8353(3) 0.0558(12) Uani 1 1 d . . .
H8 H 0.8865 0.4363 0.8777 0.067 Uiso 1 1 calc R . .
C9 C 0.8740(4) 0.3281(3) 0.8333(2) 0.0477(10) Uani 1 1 d . . .
H9 H 0.8774 0.3008 0.8752 0.057 Uiso 1 1 calc R . .
C10 C 0.9293(4) 0.1425(3) 0.5860(2) 0.0435(10) Uani 1 1 d . . .
C11 C 1.0384(5) 0.1236(3) 0.6023(3) 0.0607(14) Uani 1 1 d . . .
H11 H 1.0627 0.1278 0.6481 0.073 Uiso 1 1 calc R . .
C12 C 1.1124(6) 0.0985(4) 0.5516(4) 0.084(2) Uani 1 1 d . . .
H12 H 1.1863 0.0866 0.5629 0.101 Uiso 1 1 calc R . .
C13 C 1.0746(7) 0.0911(4) 0.4831(4) 0.083(2) Uani 1 1 d . . .
H13 H 1.1232 0.0729 0.4488 0.099 Uiso 1 1 calc R . .
C14 C 0.9631(7) 0.1111(4) 0.4655(3) 0.079(2) Uani 1 1 d . . .
H14 H 0.9380 0.1079 0.4199 0.095 Uiso 1 1 calc R . .
C15 C 0.8920(5) 0.1357(3) 0.5188(3) 0.0614(14) Uani 1 1 d . . .
H15 H 0.8178 0.1478 0.5085 0.074 Uiso 1 1 calc R . .
C16 C 0.6977(4) 0.1531(3) 0.6269(2) 0.0441(10) Uani 1 1 d . . .
C17 C 0.6138(5) 0.2087(4) 0.6211(3) 0.0628(14) Uani 1 1 d . . .
H17 H 0.6295 0.2619 0.6272 0.075 Uiso 1 1 calc R . .
C18 C 0.5029(5) 0.1833(5) 0.6056(3) 0.081(2) Uani 1 1 d . . .
H18 H 0.4450 0.2200 0.6032 0.097 Uiso 1 1 calc R . .
C19 C 0.4813(6) 0.1062(6) 0.5943(3) 0.083(2) Uani 1 1 d . . .
H19 H 0.4085 0.0906 0.5840 0.099 Uiso 1 1 calc R . .
C20 C 0.5620(6) 0.0519(5) 0.5976(4) 0.088(2) Uani 1 1 d . . .
H20 H 0.5451 -0.0008 0.5896 0.105 Uiso 1 1 calc R . .
C21 C 0.6728(5) 0.0745(4) 0.6133(3) 0.0678(16) Uani 1 1 d . . .
H21 H 0.7293 0.0368 0.6146 0.081 Uiso 1 1 calc R . .
C22 C 0.6135(4) 0.0803(3) 0.8120(2) 0.0387(9) Uani 1 1 d . . .
C23 C 0.5527(3) 0.1528(3) 0.8036(2) 0.0410(9) Uani 1 1 d . . .
C24 C 0.6006(4) 0.2285(3) 0.8146(3) 0.0516(12) Uani 1 1 d . . .
H24 H 0.6747 0.2326 0.8291 0.062 Uiso 1 1 calc R . .
C25 C 0.5394(5) 0.2954(4) 0.8041(3) 0.0660(15) Uani 1 1 d . . .
H25 H 0.5723 0.3443 0.8120 0.079 Uiso 1 1 calc R . .
C26 C 0.4279(5) 0.2920(4) 0.7815(3) 0.0692(17) Uani 1 1 d . . .
H26 H 0.3881 0.3381 0.7728 0.083 Uiso 1 1 calc R . .
C27 C 0.3786(5) 0.2209(4) 0.7724(3) 0.0649(14) Uani 1 1 d . . .
H27 H 0.3040 0.2191 0.7585 0.078 Uiso 1 1 calc R . .
C28 C 0.4365(4) 0.1491(3) 0.7833(2) 0.0483(11) Uani 1 1 d . . .
C29 C 0.3846(4) 0.0758(4) 0.7758(3) 0.0588(13) Uani 1 1 d . . .
H29 H 0.3089 0.0732 0.7645 0.071 Uiso 1 1 calc R . .
C30 C 0.4446(5) 0.0078(4) 0.7849(3) 0.0622(15) Uani 1 1 d . . .
H30 H 0.4093 -0.0407 0.7793 0.075 Uiso 1 1 calc R . .
C31 C 0.5588(4) 0.0103(3) 0.8026(3) 0.0478(11) Uani 1 1 d . . .
H31 H 0.5980 -0.0366 0.8081 0.057 Uiso 1 1 calc R . .
C32 C 0.7572(4) 0.1083(3) 0.9285(2) 0.0435(10) Uani 1 1 d . . .
C33 C 0.6626(4) 0.0964(3) 0.9685(3) 0.0565(13) Uani 1 1 d . . .
H33 H 0.5978 0.0762 0.9484 0.068 Uiso 1 1 calc R . .
C34 C 0.6642(6) 0.1152(5) 1.0406(3) 0.092(2) Uani 1 1 d . . .
H34 H 0.6007 0.1072 1.0677 0.110 Uiso 1 1 calc R . .
C35 C 0.7589(6) 0.1449(5) 1.0696(3) 0.085(2) Uani 1 1 d . . .
H35 H 0.7603 0.1568 1.1168 0.101 Uiso 1 1 calc R . .
C36 C 0.8531(5) 0.1576(4) 1.0298(3) 0.0714(16) Uani 1 1 d . . .
H36 H 0.9167 0.1794 1.0501 0.086 Uiso 1 1 calc R . .
C37 C 0.8540(4) 0.1384(3) 0.9604(2) 0.0531(12) Uani 1 1 d . . .
H37 H 0.9190 0.1454 0.9344 0.064 Uiso 1 1 calc R . .
C38 C 0.8053(3) -0.0190(3) 0.8346(2) 0.0402(9) Uani 1 1 d . . .
C39 C 0.8265(4) -0.0531(3) 0.7692(3) 0.0500(11) Uani 1 1 d . . .
H39 H 0.8206 -0.0229 0.7290 0.060 Uiso 1 1 calc R . .
C40 C 0.8559(4) -0.1316(3) 0.7652(3) 0.0597(13) Uani 1 1 d . . .
H40 H 0.8698 -0.1539 0.7219 0.072 Uiso 1 1 calc R . .
C41 C 0.8650(4) -0.1771(3) 0.8231(4) 0.0644(14) Uani 1 1 d . . .
H41 H 0.8821 -0.2304 0.8195 0.077 Uiso 1 1 calc R . .
C42 C 0.8483(5) -0.1426(4) 0.8879(4) 0.0761(18) Uani 1 1 d . . .
H42 H 0.8586 -0.1724 0.9279 0.091 Uiso 1 1 calc R . .
C43 C 0.8164(5) -0.0642(3) 0.8934(3) 0.0550(13) Uani 1 1 d . . .
H43 H 0.8026 -0.0423 0.9369 0.066 Uiso 1 1 calc R . .
Cl2 Cl 0.3655(3) 0.12961(18) 0.96705(15) 0.1357(6) Uani 1 1 d U . .
Cl3 Cl 0.1506(2) 0.09377(19) 1.02620(15) 0.1357(6) Uani 1 1 d U . .
C44 C 0.2238(9) 0.1507(7) 0.9660(5) 0.1357(6) Uani 1 1 d U . .
H44A H 0.1942 0.1408 0.9199 0.163 Uiso 1 1 calc R . .
H44B H 0.2128 0.2061 0.9765 0.163 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.152(3) . ?
Cu1 P2 2.2538(12) . ?
Cu1 P1 2.2578(12) . ?
Cu1 Cl1 2.3120(13) . ?
P1 C16 1.823(4) . ?
P1 C1 1.836(4) . ?
P1 C10 1.838(5) . ?
P2 C32 1.826(5) . ?
P2 C38 1.838(4) . ?
P2 C22 1.842(5) . ?
N1 C9 1.312(5) . ?
N1 C2 1.378(5) . ?
C1 C6 1.373(6) . ?
C1 C2 1.417(5) . ?
C2 C3 1.399(6) . ?
C3 C7 1.416(6) . ?
C3 C4 1.428(6) . ?
C4 C5 1.362(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.405(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.347(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.397(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.373(7) . ?
C10 C11 1.377(7) . ?
C11 C12 1.384(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.414(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.379(8) . ?
C16 C21 1.391(8) . ?
C17 C18 1.424(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.351(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.333(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.409(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C31 1.367(7) . ?
C22 C23 1.436(6) . ?
C23 C24 1.423(7) . ?
C23 C28 1.441(6) . ?
C24 C25 1.365(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.401(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.352(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.417(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.397(8) . ?
C29 C30 1.369(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.405(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.381(7) . ?
C32 C37 1.404(7) . ?
C33 C34 1.424(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.357(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.376(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.376(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C43 1.374(6) . ?
C38 C39 1.408(7) . ?
C39 C40 1.379(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.359(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.391(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.387(8) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
Cl2 C44 1.729(11) . ?
Cl3 C44 1.742(11) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?

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 P2 119.30(10) . . ?
N1 Cu1 P1 84.60(9) . . ?
P2 Cu1 P1 118.82(5) . . ?
N1 Cu1 Cl1 97.03(10) . . ?
P2 Cu1 Cl1 114.36(5) . . ?
P1 Cu1 Cl1 117.17(5) . . ?
C16 P1 C1 104.6(2) . . ?
C16 P1 C10 103.7(2) . . ?
C1 P1 C10 103.7(2) . . ?
C16 P1 Cu1 118.19(15) . . ?
C1 P1 Cu1 99.73(13) . . ?
C10 P1 Cu1 124.16(16) . . ?
C32 P2 C38 103.3(2) . . ?
C32 P2 C22 102.6(2) . . ?
C38 P2 C22 102.7(2) . . ?
C32 P2 Cu1 116.23(16) . . ?
C38 P2 Cu1 111.74(14) . . ?
C22 P2 Cu1 118.37(14) . . ?
C9 N1 C2 117.7(4) . . ?
C9 N1 Cu1 124.0(3) . . ?
C2 N1 Cu1 117.5(3) . . ?
C6 C1 C2 119.0(4) . . ?
C6 C1 P1 123.3(3) . . ?
C2 C1 P1 117.6(3) . . ?
N1 C2 C3 121.1(4) . . ?
N1 C2 C1 119.1(3) . . ?
C3 C2 C1 119.8(3) . . ?
C2 C3 C7 119.0(4) . . ?
C2 C3 C4 119.9(4) . . ?
C7 C3 C4 121.1(4) . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 121.3(4) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C3 118.4(4) . . ?
C8 C7 H7 120.8 . . ?
C3 C7 H7 120.8 . . ?
C7 C8 C9 119.6(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
N1 C9 C8 124.1(4) . . ?
N1 C9 H9 118.0 . . ?
C8 C9 H9 118.0 . . ?
C15 C10 C11 120.1(5) . . ?
C15 C10 P1 122.4(4) . . ?
C11 C10 P1 117.4(4) . . ?
C10 C11 C12 120.9(6) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 119.2(7) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 120.4(6) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 118.0(6) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C10 C15 C14 121.3(6) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C21 119.0(5) . . ?
C17 C16 P1 122.9(4) . . ?
C21 C16 P1 117.9(4) . . ?
C16 C17 C18 119.0(6) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 120.2(7) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 121.6(6) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 120.0(7) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 120.1(6) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C31 C22 C23 119.2(4) . . ?
C31 C22 P2 122.2(4) . . ?
C23 C22 P2 118.6(3) . . ?
C24 C23 C22 123.6(4) . . ?
C24 C23 C28 117.7(4) . . ?
C22 C23 C28 118.6(4) . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 121.3(6) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 119.4(5) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 122.4(5) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C29 C28 C27 122.2(5) . . ?
C29 C28 C23 119.6(5) . . ?
C27 C28 C23 118.2(5) . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.8(5) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C22 C31 C30 121.4(5) . . ?
C22 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C33 C32 C37 118.8(4) . . ?
C33 C32 P2 122.9(4) . . ?
C37 C32 P2 118.3(4) . . ?
C32 C33 C34 119.9(5) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.7(6) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.6(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 120.7(6) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C32 120.2(5) . . ?
C36 C37 H37 119.9 . . ?
C32 C37 H37 119.9 . . ?
C43 C38 C39 119.3(4) . . ?
C43 C38 P2 123.5(4) . . ?
C39 C38 P2 117.2(3) . . ?
C40 C39 C38 119.5(5) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C41 C40 C39 121.6(5) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 C42 118.9(5) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C43 C42 C41 120.8(5) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C38 C43 C42 119.9(5) . . ?
C38 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
Cl2 C44 Cl3 111.6(6) . . ?
Cl2 C44 H44A 109.3 . . ?
Cl3 C44 H44A 109.3 . . ?
Cl2 C44 H44B 109.3 . . ?
Cl3 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.834
_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_sad_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1571137'
_audit_update_record             
;
2017-08-27 deposited with the CCDC.
2018-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H35 Br Cl2 Cu N P2'
_chemical_formula_sum            'C44 H35 Br Cl2 Cu N P2'
_chemical_formula_weight         854.02

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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   12.037(2)
_cell_length_b                   17.027(3)
_cell_length_c                   19.224(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3939.9(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8927
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            'light red'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7214
_exptl_absorpt_correction_T_max  0.7745
_exptl_absorpt_process_details   Process-auto

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            37832
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.43
_reflns_number_total             8927
_reflns_number_gt                6563
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Process-auto
_computing_cell_refinement       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0446P)²+0.8437P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.027(9)
_refine_ls_number_reflns         8927
_refine_ls_number_parameters     460
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.047
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.92945(3) 0.66299(3) 0.19199(2) 0.04961(13) Uani 1 1 d . . .
Cu1 Cu 1.12518(3) 0.66697(3) 0.22650(2) 0.03729(12) Uani 1 1 d . . .
P1 P 1.16071(8) 0.67910(6) 0.34126(5) 0.0381(2) Uani 1 1 d . . .
P2 P 1.23792(8) 0.59302(6) 0.15986(6) 0.0357(2) Uani 1 1 d . . .
N1 N 1.1389(2) 0.79239(18) 0.22475(17) 0.0383(7) Uani 1 1 d . . .
C1 C 1.1431(3) 0.8306(2) 0.28762(18) 0.0356(8) Uani 1 1 d . . .
C2 C 1.1538(3) 0.7861(2) 0.3500(2) 0.0388(9) Uani 1 1 d . . .
C3 C 1.1521(4) 0.8251(3) 0.4123(2) 0.0539(11) Uani 1 1 d . . .
H3 H 1.1571 0.7965 0.4534 0.065 Uiso 1 1 calc R . .
C4 C 1.1429(4) 0.9069(3) 0.4155(3) 0.0625(13) Uani 1 1 d . . .
H4 H 1.1427 0.9318 0.4586 0.075 Uiso 1 1 calc R . .
C5 C 1.1342(4) 0.9503(3) 0.3568(2) 0.0515(11) Uani 1 1 d . . .
H5 H 1.1280 1.0047 0.3597 0.062 Uiso 1 1 calc R . .
C6 C 1.1345(3) 0.9135(2) 0.2914(2) 0.0427(10) Uani 1 1 d . . .
C7 C 1.1221(4) 0.9558(3) 0.2291(3) 0.0533(11) Uani 1 1 d . . .
H7 H 1.1164 1.0102 0.2299 0.064 Uiso 1 1 calc R . .
C8 C 1.1183(4) 0.9165(3) 0.1675(3) 0.0575(12) Uani 1 1 d . . .
H8 H 1.1104 0.9437 0.1259 0.069 Uiso 1 1 calc R . .
C9 C 1.1266(3) 0.8344(3) 0.1680(2) 0.0491(10) Uani 1 1 d . . .
H9 H 1.1232 0.8081 0.1256 0.059 Uiso 1 1 calc R . .
C10 C 1.2997(3) 0.6539(3) 0.3715(2) 0.0458(10) Uani 1 1 d . . .
C11 C 1.3237(4) 0.5750(3) 0.3816(3) 0.0678(14) Uani 1 1 d . . .
H11 H 1.2675 0.5379 0.3770 0.081 Uiso 1 1 calc R . .
C12 C 1.4309(6) 0.5507(4) 0.3984(3) 0.0894(19) Uani 1 1 d . . .
H12 H 1.4464 0.4978 0.4052 0.107 Uiso 1 1 calc R . .
C13 C 1.5137(5) 0.6063(5) 0.4049(3) 0.084(2) Uani 1 1 d . . .
H13 H 1.5856 0.5903 0.4154 0.101 Uiso 1 1 calc R . .
C14 C 1.4919(4) 0.6830(4) 0.3964(3) 0.0824(19) Uani 1 1 d . . .
H14 H 1.5485 0.7196 0.4022 0.099 Uiso 1 1 calc R . .
C15 C 1.3838(4) 0.7087(3) 0.3786(3) 0.0619(13) Uani 1 1 d . . .
H15 H 1.3694 0.7619 0.3718 0.074 Uiso 1 1 calc R . .
C16 C 1.0705(4) 0.6442(2) 0.4109(2) 0.0470(10) Uani 1 1 d . . .
C17 C 1.1071(4) 0.6334(3) 0.4797(3) 0.0671(14) Uani 1 1 d . . .
H17 H 1.1811 0.6426 0.4910 0.081 Uiso 1 1 calc R . .
C18 C 1.0341(6) 0.6095(4) 0.5303(3) 0.089(2) Uani 1 1 d . . .
H18 H 1.0584 0.6041 0.5760 0.106 Uiso 1 1 calc R . .
C19 C 0.9262(6) 0.5935(4) 0.5140(3) 0.0879(19) Uani 1 1 d . . .
H19 H 0.8781 0.5759 0.5485 0.105 Uiso 1 1 calc R . .
C20 C 0.8881(5) 0.6029(4) 0.4477(4) 0.0857(19) Uani 1 1 d . . .
H20 H 0.8142 0.5922 0.4373 0.103 Uiso 1 1 calc R . .
C21 C 0.9601(4) 0.6287(3) 0.3954(3) 0.0567(13) Uani 1 1 d . . .
H21 H 0.9339 0.6354 0.3502 0.068 Uiso 1 1 calc R . .
C22 C 1.3860(3) 0.5887(2) 0.1837(2) 0.0376(9) Uani 1 1 d . . .
C23 C 1.4393(3) 0.5176(3) 0.1925(2) 0.0479(10) Uani 1 1 d . . .
H23 H 1.4005 0.4710 0.1859 0.058 Uiso 1 1 calc R . .
C24 C 1.5536(4) 0.5154(3) 0.2116(3) 0.0580(13) Uani 1 1 d . . .
H24 H 1.5890 0.4672 0.2160 0.070 Uiso 1 1 calc R . .
C25 C 1.6113(3) 0.5815(3) 0.2232(3) 0.0621(14) Uani 1 1 d . . .
H25 H 1.6858 0.5785 0.2357 0.075 Uiso 1 1 calc R . .
C26 C 1.5597(3) 0.6556(3) 0.2167(2) 0.0499(11) Uani 1 1 d . . .
C27 C 1.4458(3) 0.6595(3) 0.1952(2) 0.0434(9) Uani 1 1 d . . .
C28 C 1.3988(3) 0.7351(3) 0.1859(3) 0.0505(11) Uani 1 1 d . . .
H28 H 1.3261 0.7391 0.1701 0.061 Uiso 1 1 calc R . .
C29 C 1.4570(4) 0.8024(3) 0.1995(3) 0.0619(13) Uani 1 1 d . . .
H29 H 1.4243 0.8514 0.1930 0.074 Uiso 1 1 calc R . .
C30 C 1.5683(4) 0.7963(3) 0.2238(3) 0.0703(15) Uani 1 1 d . . .
H30 H 1.6070 0.8417 0.2356 0.084 Uiso 1 1 calc R . .
C31 C 1.6185(4) 0.7266(4) 0.2302(3) 0.0659(14) Uani 1 1 d . . .
H31 H 1.6926 0.7244 0.2435 0.079 Uiso 1 1 calc R . .
C32 C 1.1957(3) 0.4900(2) 0.1602(2) 0.0385(9) Uani 1 1 d . . .
C33 C 1.1838(4) 0.4442(3) 0.1012(3) 0.0581(12) Uani 1 1 d . . .
H33 H 1.1969 0.4661 0.0577 0.070 Uiso 1 1 calc R . .
C34 C 1.1529(5) 0.3665(3) 0.1062(3) 0.0742(16) Uani 1 1 d . . .
H34 H 1.1442 0.3369 0.0660 0.089 Uiso 1 1 calc R . .
C35 C 1.1346(4) 0.3321(3) 0.1700(3) 0.0652(13) Uani 1 1 d . . .
H35 H 1.1155 0.2793 0.1730 0.078 Uiso 1 1 calc R . .
C36 C 1.1448(4) 0.3760(3) 0.2281(3) 0.0608(13) Uani 1 1 d . . .
H36 H 1.1325 0.3532 0.2714 0.073 Uiso 1 1 calc R . .
C37 C 1.1734(3) 0.4549(3) 0.2239(3) 0.0532(11) Uani 1 1 d . . .
H37 H 1.1777 0.4847 0.2644 0.064 Uiso 1 1 calc R . .
C38 C 1.2440(3) 0.6170(2) 0.0677(2) 0.0423(10) Uani 1 1 d . . .
C39 C 1.3383(4) 0.6074(3) 0.0270(2) 0.0666(15) Uani 1 1 d . . .
H39 H 1.4026 0.5873 0.0471 0.080 Uiso 1 1 calc R . .
C40 C 1.3384(5) 0.6272(4) -0.0429(3) 0.090(2) Uani 1 1 d . . .
H40 H 1.4030 0.6222 -0.0690 0.107 Uiso 1 1 calc R . .
C41 C 1.2440(5) 0.6538(4) -0.0728(3) 0.0790(17) Uani 1 1 d . . .
H41 H 1.2437 0.6659 -0.1199 0.095 Uiso 1 1 calc R . .
C42 C 1.1494(4) 0.6632(3) -0.0350(2) 0.0672(13) Uani 1 1 d . . .
H42 H 1.0852 0.6814 -0.0565 0.081 Uiso 1 1 calc R . .
C43 C 1.1482(3) 0.6458(3) 0.0349(2) 0.0506(11) Uani 1 1 d . . .
H43 H 1.0835 0.6531 0.0605 0.061 Uiso 1 1 calc R . .
C44 C 1.7834(6) 0.6506(5) 0.0203(4) 0.118(2) Uani 1 1 d U . .
H44A H 1.7899 0.7041 0.0035 0.142 Uiso 1 1 calc R A 1
H44B H 1.8187 0.6477 0.0655 0.142 Uiso 1 1 calc R A 1
Cl1 Cl 1.6390(2) 0.62519(17) 0.02849(15) 0.1113(6) Uani 0.80 1 d PU B 1
Cl2 Cl 1.8524(2) 0.58605(17) -0.03845(14) 0.1113(6) Uani 0.80 1 d PU B 1
Cl1' Cl 1.6795(9) 0.6046(7) 0.0463(6) 0.1113(6) Uani 0.20 1 d PU B 2
Cl2' Cl 1.8592(10) 0.6046(7) -0.0086(6) 0.1113(6) Uani 0.20 1 d PU B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.4486(7) . ?
Cu1 N1 2.142(3) . ?
Cu1 P2 2.2512(11) . ?
Cu1 P1 2.2566(12) . ?
P1 C10 1.823(4) . ?
P1 C16 1.823(4) . ?
P1 C2 1.831(4) . ?
P2 C38 1.819(4) . ?
P2 C32 1.827(4) . ?
P2 C22 1.842(4) . ?
N1 C9 1.312(5) . ?
N1 C1 1.373(5) . ?
C1 C6 1.418(5) . ?
C1 C2 1.424(5) . ?
C2 C3 1.370(5) . ?
C3 C4 1.398(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.354(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.403(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.406(6) . ?
C7 C8 1.360(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.402(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.384(6) . ?
C10 C11 1.387(6) . ?
C11 C12 1.394(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.342(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.416(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.388(6) . ?
C16 C17 1.407(6) . ?
C17 C18 1.373(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.364(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.398(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.380(5) . ?
C22 C27 1.421(6) . ?
C23 C24 1.425(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.341(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.412(7) . ?
C25 H25 0.9300 . ?
C26 C31 1.423(7) . ?
C26 C27 1.435(5) . ?
C27 C28 1.417(6) . ?
C28 C29 1.368(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.424(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.337(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.383(6) . ?
C32 C37 1.388(6) . ?
C33 C34 1.378(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.376(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.349(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.390(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.388(6) . ?
C38 C43 1.403(6) . ?
C39 C40 1.385(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.352(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.360(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.376(6) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 Cl2' 1.325(13) . ?
C44 Cl1' 1.558(13) . ?
C44 Cl2 1.780(8) . ?
C44 Cl1 1.797(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
Cl1' Cl2' 2.407(16) . ?

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 P2 120.15(9) . . ?
N1 Cu1 P1 84.81(9) . . ?
P2 Cu1 P1 119.55(4) . . ?
N1 Cu1 Br1 95.60(8) . . ?
P2 Cu1 Br1 114.23(3) . . ?
P1 Cu1 Br1 116.73(3) . . ?
C10 P1 C16 103.63(19) . . ?
C10 P1 C2 104.3(2) . . ?
C16 P1 C2 103.29(19) . . ?
C10 P1 Cu1 117.67(14) . . ?
C16 P1 Cu1 125.11(15) . . ?
C2 P1 Cu1 99.89(14) . . ?
C38 P2 C32 103.34(19) . . ?
C38 P2 C22 102.25(18) . . ?
C32 P2 C22 103.31(18) . . ?
C38 P2 Cu1 116.91(14) . . ?
C32 P2 Cu1 111.55(13) . . ?
C22 P2 Cu1 117.64(13) . . ?
C9 N1 C1 118.5(3) . . ?
C9 N1 Cu1 123.2(3) . . ?
C1 N1 Cu1 117.5(3) . . ?
N1 C1 C6 121.0(3) . . ?
N1 C1 C2 119.5(4) . . ?
C6 C1 C2 119.5(3) . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 P1 124.3(3) . . ?
C1 C2 P1 117.2(3) . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 122.3(4) . . ?
C5 C6 C1 119.4(4) . . ?
C7 C6 C1 118.2(4) . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 118.9(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N1 C9 C8 123.8(4) . . ?
N1 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
C15 C10 C11 119.2(4) . . ?
C15 C10 P1 122.9(4) . . ?
C11 C10 P1 117.6(4) . . ?
C10 C11 C12 120.8(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 119.1(6) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 121.0(5) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.7(6) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 119.1(5) . . ?
C10 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C21 C16 C17 118.5(4) . . ?
C21 C16 P1 118.3(3) . . ?
C17 C16 P1 123.1(4) . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.4(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.8(6) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 120.1(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 119.9(5) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C27 119.3(3) . . ?
C23 C22 P2 121.0(3) . . ?
C27 C22 P2 119.6(3) . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 121.4(4) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C31 121.6(4) . . ?
C25 C26 C27 119.2(4) . . ?
C31 C26 C27 119.2(4) . . ?
C28 C27 C22 123.3(3) . . ?
C28 C27 C26 117.4(4) . . ?
C22 C27 C26 119.3(4) . . ?
C29 C28 C27 122.2(4) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C30 118.9(5) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C31 C30 C29 121.3(4) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C26 120.9(4) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C33 C32 C37 117.4(4) . . ?
C33 C32 P2 124.5(3) . . ?
C37 C32 P2 118.0(3) . . ?
C34 C33 C32 120.8(5) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 120.9(5) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C36 C35 C34 119.2(5) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 120.7(5) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 121.0(5) . . ?
C32 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C39 C38 C43 117.4(4) . . ?
C39 C38 P2 123.7(3) . . ?
C43 C38 P2 118.9(3) . . ?
C40 C39 C38 121.2(5) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C41 C40 C39 119.6(5) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 121.1(5) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C43 120.3(5) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C38 120.4(4) . . ?
C42 C43 H43 119.8 . . ?
C38 C43 H43 119.8 . . ?
Cl2' C44 Cl1' 113.0(9) . . ?
Cl2' C44 Cl2 17.9(6) . . ?
Cl1' C44 Cl2 105.6(6) . . ?
Cl2' C44 Cl1 124.1(8) . . ?
Cl1' C44 Cl1 22.4(4) . . ?
Cl2 C44 Cl1 111.0(4) . . ?
Cl2' C44 H44A 111.2 . . ?
Cl1' C44 H44A 130.0 . . ?
Cl2 C44 H44A 109.4 . . ?
Cl1 C44 H44A 109.4 . . ?
Cl2' C44 H44B 92.5 . . ?
Cl1' C44 H44B 92.2 . . ?
Cl2 C44 H44B 109.4 . . ?
Cl1 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C44 Cl1' Cl2' 30.4(4) . . ?
C44 Cl2' Cl1' 36.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.061
