# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2089300'
loop_
_audit_author_name
_audit_author_address
'Jeanette Krause'
;University of Cincinnati
United States of America
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H41 B Cu N P2'
_chemical_formula_sum            'C16 H41 B Cu N P2'
_chemical_formula_weight         383.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   10.4836(5)
_cell_length_b                   13.1430(7)
_cell_length_c                   15.7629(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2171.91(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9449
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.80

_exptl_crystal_description       tablet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    1.148
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   
'SADABS 2016/2 (L.Krause, et al. J. Appl. Cryst. (2015), 48, 3-10)'
_exptl_absorpt_special_details   ?


_exptl_special_details           
; 
 loop, paratone 
;


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62930
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.017
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5412
_reflns_number_gt                4945
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX3 v2018.1.0 (Bruker, 2018)'
_computing_cell_refinement       'Bruker SAINT v8.38A (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT v8.38A (Bruker, 2016)'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_computing_structure_refinement  
'SHELXL-2017/1 (Sheldrick, 2017, G.M. Sheldrick (2015) Acta Cryst., C71, 3-8)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'

_refine_special_details          
;
N-bound and B-bound H-atoms were located directly from the difference map, 
coordinates refined. All remaining H-atoms calculated and treated with a 
riding model.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+0.0220P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2033 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(4)
_chemical_absolute_configuration .
_refine_ls_number_reflns         5412
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0476
_refine_ls_wR_factor_gt          0.0461
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu Cu 0.24370(2) 0.48283(2) 0.28147(2) 0.01886(6) Uani 1 1 d . . . . .
P1 P 0.04379(4) 0.47733(4) 0.33502(3) 0.01936(10) Uani 1 1 d . . . . .
P2 P 0.40653(5) 0.58341(4) 0.32219(3) 0.01908(11) Uani 1 1 d . . . . .
N1 N 0.21169(17) 0.61439(14) 0.46945(12) 0.0250(4) Uani 1 1 d . . . . .
H1 H 0.194(2) 0.6007(18) 0.5186(15) 0.030 Uiso 1 1 d . U . . .
B1 B 0.2789(3) 0.35869(19) 0.18856(16) 0.0303(6) Uani 1 1 d . . . . .
H2 H 0.242(2) 0.4448(18) 0.1705(15) 0.036 Uiso 1 1 d . U . . .
H3 H 0.299(2) 0.3560(18) 0.2622(15) 0.036 Uiso 1 1 d . U . . .
H4 H 0.201(2) 0.3028(18) 0.1744(15) 0.036 Uiso 1 1 d . U . . .
H5 H 0.367(2) 0.3456(18) 0.1568(15) 0.036 Uiso 1 1 d . U . . .
C1 C -0.0013(2) 0.56913(17) 0.41863(14) 0.0278(5) Uani 1 1 d . . . . .
H1A H -0.084932 0.599550 0.404301 0.033 Uiso 1 1 calc R U . . .
H1B H -0.010652 0.532523 0.473169 0.033 Uiso 1 1 calc R U . . .
C2 C 0.0967(2) 0.65374(16) 0.42916(14) 0.0271(5) Uani 1 1 d . . . . .
H2A H 0.118338 0.682446 0.372909 0.032 Uiso 1 1 calc R U . . .
H2B H 0.060172 0.708927 0.464344 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3171(2) 0.68635(17) 0.47034(14) 0.0280(5) Uani 1 1 d . . . . .
H3A H 0.384033 0.661418 0.509467 0.034 Uiso 1 1 calc R U . . .
H3B H 0.286423 0.752710 0.491941 0.034 Uiso 1 1 calc R U . . .
C4 C 0.37472(19) 0.70114(15) 0.38197(13) 0.0247(4) Uani 1 1 d . . . . .
H4A H 0.455844 0.739010 0.387987 0.030 Uiso 1 1 calc R U . . .
H4B H 0.315942 0.744004 0.348221 0.030 Uiso 1 1 calc R U . . .
C5 C 0.0099(2) 0.35127(16) 0.38180(14) 0.0286(5) Uani 1 1 d . . . . .
H5A H 0.016925 0.300646 0.334667 0.034 Uiso 1 1 calc R U . . .
C6 C -0.1232(2) 0.3385(2) 0.41990(17) 0.0417(6) Uani 1 1 d . . . . .
H6A H -0.187566 0.354904 0.376971 0.063 Uiso 1 1 calc R U . . .
H6B H -0.132774 0.384377 0.468489 0.063 Uiso 1 1 calc R U . . .
H6C H -0.134496 0.267984 0.438690 0.063 Uiso 1 1 calc R U . . .
C7 C 0.1146(3) 0.3250(2) 0.44565(17) 0.0423(6) Uani 1 1 d . . . . .
H7A H 0.197740 0.326221 0.417206 0.063 Uiso 1 1 calc R U . . .
H7B H 0.099163 0.256898 0.468859 0.063 Uiso 1 1 calc R U . . .
H7C H 0.114113 0.374907 0.491813 0.063 Uiso 1 1 calc R U . . .
C8 C -0.08636(19) 0.49628(15) 0.25689(12) 0.0260(4) Uani 1 1 d . . . . .
H8A H -0.169282 0.497650 0.288225 0.031 Uiso 1 1 calc R U . . .
C9 C -0.0915(2) 0.41017(19) 0.19195(14) 0.0374(6) Uani 1 1 d . . . . .
H9A H -0.113911 0.346443 0.220567 0.056 Uiso 1 1 calc R U . . .
H9B H -0.007892 0.402972 0.164764 0.056 Uiso 1 1 calc R U . . .
H9C H -0.155903 0.425839 0.148838 0.056 Uiso 1 1 calc R U . . .
C10 C -0.0682(2) 0.59874(18) 0.21378(17) 0.0399(6) Uani 1 1 d . . . . .
H10A H -0.068747 0.652785 0.256613 0.060 Uiso 1 1 calc R U . . .
H10B H -0.137630 0.610140 0.173281 0.060 Uiso 1 1 calc R U . . .
H10C H 0.013614 0.599335 0.183670 0.060 Uiso 1 1 calc R U . . .
C11 C 0.52605(18) 0.51328(16) 0.38627(12) 0.0239(4) Uani 1 1 d . . . . .
H11A H 0.570947 0.466425 0.346187 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4637(2) 0.44547(18) 0.45349(14) 0.0343(5) Uani 1 1 d . . . . .
H12A H 0.404634 0.398038 0.425941 0.051 Uiso 1 1 calc R U . . .
H12B H 0.416724 0.487933 0.493946 0.051 Uiso 1 1 calc R U . . .
H12C H 0.529759 0.407042 0.483611 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6290(2) 0.58027(18) 0.42573(14) 0.0303(5) Uani 1 1 d . . . . .
H13A H 0.667156 0.623309 0.381747 0.045 Uiso 1 1 calc R U . . .
H13B H 0.695141 0.537207 0.451079 0.045 Uiso 1 1 calc R U . . .
H13C H 0.590936 0.623335 0.469711 0.045 Uiso 1 1 calc R U . . .
C14 C 0.5043(2) 0.63593(19) 0.23457(13) 0.0345(5) Uani 1 1 d . . . . .
H14A H 0.577800 0.673871 0.259707 0.041 Uiso 1 1 calc R U . . .
C15 C 0.5568(2) 0.5511(2) 0.17804(16) 0.0482(7) Uani 1 1 d . . . . .
H15A H 0.610929 0.505874 0.211906 0.072 Uiso 1 1 calc R U . . .
H15B H 0.607311 0.581002 0.132045 0.072 Uiso 1 1 calc R U . . .
H15C H 0.485827 0.512115 0.153961 0.072 Uiso 1 1 calc R U . . .
C16 C 0.4240(3) 0.7104(2) 0.18275(17) 0.0553(8) Uani 1 1 d . . . . .
H16A H 0.403733 0.770080 0.217527 0.083 Uiso 1 1 calc R U . . .
H16B H 0.344816 0.677121 0.164950 0.083 Uiso 1 1 calc R U . . .
H16C H 0.472132 0.731902 0.132529 0.083 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
Cu P2 2.2525(5) . ?
Cu P1 2.2605(5) . ?
Cu H2 1.82(2) . ?
Cu H3 1.79(2) . ?
P1 C5 1.848(2) . ?
P1 C1 1.848(2) . ?
P1 C8 1.855(2) . ?
P2 C4 1.842(2) . ?
P2 C14 1.853(2) . ?
P2 C11 1.855(2) . ?
N1 C3 1.455(3) . ?
N1 C2 1.458(3) . ?
N1 H1 0.82(2) . ?
B1 H2 1.23(2) . ?
B1 H3 1.18(2) . ?
B1 H4 1.12(2) . ?
B1 H5 1.06(2) . ?
C1 C2 1.523(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.531(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.528(3) . ?
C5 C7 1.529(3) . ?
C5 H5A 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.520(3) . ?
C8 C9 1.527(3) . ?
C8 H8A 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.526(3) . ?
C11 C12 1.531(3) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.527(4) . ?
C14 C15 1.530(4) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu P1 127.95(2) . . ?
P2 Cu H2 116.2(7) . . ?
P1 Cu H2 110.1(8) . . ?
P2 Cu H3 110.4(8) . . ?
P1 Cu H3 109.5(8) . . ?
H2 Cu H3 65.4(11) . . ?
C5 P1 C1 104.57(11) . . ?
C5 P1 C8 104.12(10) . . ?
C1 P1 C8 101.40(9) . . ?
C5 P1 Cu 110.85(7) . . ?
C1 P1 Cu 118.84(7) . . ?
C8 P1 Cu 115.45(7) . . ?
C4 P2 C14 99.70(10) . . ?
C4 P2 C11 105.14(10) . . ?
C14 P2 C11 102.56(10) . . ?
C4 P2 Cu 120.10(7) . . ?
C14 P2 Cu 115.16(7) . . ?
C11 P2 Cu 112.05(7) . . ?
C3 N1 C2 113.70(18) . . ?
C3 N1 H1 108.0(17) . . ?
C2 N1 H1 107.4(17) . . ?
H2 B1 H3 108.2(16) . . ?
H2 B1 H4 109.2(16) . . ?
H3 B1 H4 107.9(17) . . ?
H2 B1 H5 108.1(17) . . ?
H3 B1 H5 107.6(18) . . ?
H4 B1 H5 115.6(18) . . ?
C2 C1 P1 112.46(14) . . ?
C2 C1 H1A 109.1 . . ?
P1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
P1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C1 110.25(18) . . ?
N1 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 C4 111.94(17) . . ?
N1 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 P2 115.49(15) . . ?
C3 C4 H4A 108.4 . . ?
P2 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
P2 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C6 C5 C7 111.8(2) . . ?
C6 C5 P1 115.52(17) . . ?
C7 C5 P1 109.11(15) . . ?
C6 C5 H5A 106.6 . . ?
C7 C5 H5A 106.6 . . ?
P1 C5 H5A 106.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C9 111.18(19) . . ?
C10 C8 P1 108.87(15) . . ?
C9 C8 P1 111.80(15) . . ?
C10 C8 H8A 108.3 . . ?
C9 C8 H8A 108.3 . . ?
P1 C8 H8A 108.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 110.85(17) . . ?
C13 C11 P2 114.41(15) . . ?
C12 C11 P2 112.19(14) . . ?
C13 C11 H11A 106.3 . . ?
C12 C11 H11A 106.3 . . ?
P2 C11 H11A 106.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C15 110.7(2) . . ?
C16 C14 P2 109.45(18) . . ?
C15 C14 P2 111.21(17) . . ?
C16 C14 H14A 108.5 . . ?
C15 C14 H14A 108.5 . . ?
P2 C14 H14A 108.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 P1 C1 C2 136.13(17) . . . . ?
C8 P1 C1 C2 -115.83(16) . . . . ?
Cu P1 C1 C2 11.87(19) . . . . ?
C3 N1 C2 C1 171.26(17) . . . . ?
P1 C1 C2 N1 -72.2(2) . . . . ?
C2 N1 C3 C4 -71.8(2) . . . . ?
N1 C3 C4 P2 -46.7(2) . . . . ?
C14 P2 C4 C3 -168.29(16) . . . . ?
C11 P2 C4 C3 -62.34(17) . . . . ?
Cu P2 C4 C3 65.00(17) . . . . ?
C1 P1 C5 C6 50.95(19) . . . . ?
C8 P1 C5 C6 -55.08(19) . . . . ?
Cu P1 C5 C6 -179.83(15) . . . . ?
C1 P1 C5 C7 -76.04(18) . . . . ?
C8 P1 C5 C7 177.94(17) . . . . ?
Cu P1 C5 C7 53.19(18) . . . . ?
C5 P1 C8 C10 -179.92(15) . . . . ?
C1 P1 C8 C10 71.69(17) . . . . ?
Cu P1 C8 C10 -58.18(16) . . . . ?
C5 P1 C8 C9 -56.70(17) . . . . ?
C1 P1 C8 C9 -165.08(16) . . . . ?
Cu P1 C8 C9 65.05(16) . . . . ?
C4 P2 C11 C13 -40.03(17) . . . . ?
C14 P2 C11 C13 63.81(17) . . . . ?
Cu P2 C11 C13 -172.11(13) . . . . ?
C4 P2 C11 C12 87.37(16) . . . . ?
C14 P2 C11 C12 -168.80(15) . . . . ?
Cu P2 C11 C12 -44.72(16) . . . . ?
C4 P2 C14 C16 -63.09(19) . . . . ?
C11 P2 C14 C16 -171.12(17) . . . . ?
Cu P2 C14 C16 66.89(19) . . . . ?
C4 P2 C14 C15 174.25(17) . . . . ?
C11 P2 C14 C15 66.22(18) . . . . ?
Cu P2 C14 C15 -55.77(19) . . . . ?

_refine_diff_density_max         0.265
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 2089301'
loop_
_audit_author_name
_audit_author_address
'Jeanette Krause'
;University of Cincinnati
United States of America
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H49 B Cu N P2'
_chemical_formula_sum            'C20 H49 B Cu N P2'
_chemical_formula_weight         439.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.6797(3)
_cell_length_b                   21.4648(8)
_cell_length_c                   13.5012(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.5905(10)
_cell_angle_gamma                90
_cell_volume                     2510.44(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9705
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.155
_exptl_absorpt_coefficient_mu    1.002
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   
'SADABS 2016/2 (L.Krause, et al. J. Appl. Cryst. (2015), 48, 3-10)'
_exptl_absorpt_special_details   ?


_exptl_special_details           
; 
 loop, paratone 
;


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89405
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.784
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6223
_reflns_number_gt                5685
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3 v2018.1.0 (Bruker, 2018)'
_computing_cell_refinement       'Bruker SAINT v8.38A (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT v8.38A (Bruker, 2016)'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_computing_structure_refinement  
'SHELXL-2018/3 (Sheldrick, 2018, G.M. Sheldrick (2015) Acta Cryst., C71, 3-8)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'

_refine_special_details          
;
N-bound and B-bound H-atoms were located directly from the difference map.
Coordinates for the B-H H-atoms were not refined while the the N-H H-atom
coordinate was refined. All remaining H-atoms calculated and treated with  
a riding model.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+1.3165P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6223
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.40222(2) 0.73557(2) 0.69550(2) 0.01759(6) Uani 1 1 d . . . . .
P1 P 0.36089(4) 0.63641(2) 0.63977(3) 0.01827(8) Uani 1 1 d . . . . .
P2 P 0.45869(4) 0.82365(2) 0.61109(3) 0.01939(8) Uani 1 1 d . . . . .
N1 N 0.56848(17) 0.70348(7) 0.48493(11) 0.0304(3) Uani 1 1 d . . . . .
H1 H 0.652(3) 0.7087(11) 0.4660(16) 0.036 Uiso 1 1 d . U . . .
B1 B 0.38741(17) 0.74659(7) 0.86107(10) 0.0157(3) Uani 1 1 d . . . . .
H2 H 0.277020 0.749880 0.800120 0.019 Uiso 1 1 d . U . . .
H3 H 0.505100 0.738000 0.819200 0.019 Uiso 1 1 d . U . . .
H4 H 0.359550 0.702230 0.911140 0.019 Uiso 1 1 d . U . . .
H5 H 0.392030 0.797280 0.899450 0.019 Uiso 1 1 d . U . . .
C1 C 0.3784(2) 0.61940(7) 0.50661(11) 0.0296(3) Uani 1 1 d . . . . .
H1A H 0.366625 0.573879 0.497098 0.036 Uiso 1 1 calc R U . . .
H1B H 0.290561 0.639586 0.468839 0.036 Uiso 1 1 calc R U . . .
C2 C 0.5267(2) 0.63942(8) 0.46017(13) 0.0363(4) Uani 1 1 d . . . . .
H2A H 0.611927 0.611431 0.483784 0.044 Uiso 1 1 calc R U . . .
H2B H 0.512735 0.635173 0.387144 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4627(2) 0.74928(8) 0.43911(12) 0.0304(3) Uani 1 1 d . . . . .
H3A H 0.355280 0.738700 0.453357 0.037 Uiso 1 1 calc R U . . .
H3B H 0.470218 0.749010 0.366249 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5037(2) 0.81354(7) 0.48016(11) 0.0277(3) Uani 1 1 d . . . . .
H4A H 0.446576 0.845291 0.439311 0.033 Uiso 1 1 calc R U . . .
H4B H 0.615351 0.820903 0.474354 0.033 Uiso 1 1 calc R U . . .
C5 C 0.15354(17) 0.61172(8) 0.65213(11) 0.0265(3) Uani 1 1 d . . . . .
C6 C 0.1105(3) 0.54800(12) 0.6096(2) 0.0638(7) Uani 1 1 d . . . . .
H6A H 0.128682 0.547227 0.538689 0.096 Uiso 1 1 calc R U . . .
H6B H 0.001211 0.539719 0.618517 0.096 Uiso 1 1 calc R U . . .
H6C H 0.173908 0.515991 0.644153 0.096 Uiso 1 1 calc R U . . .
C7 C 0.1131(2) 0.61356(11) 0.76020(13) 0.0404(4) Uani 1 1 d . . . . .
H7A H 0.153601 0.651978 0.791218 0.061 Uiso 1 1 calc R U . . .
H7B H 0.158983 0.577495 0.795416 0.061 Uiso 1 1 calc R U . . .
H7C H 0.000667 0.612407 0.763530 0.061 Uiso 1 1 calc R U . . .
C8 C 0.0571(2) 0.66216(14) 0.5982(2) 0.0658(8) Uani 1 1 d . . . . .
H8A H 0.084809 0.702957 0.626633 0.099 Uiso 1 1 calc R U . . .
H8B H -0.052670 0.654108 0.605684 0.099 Uiso 1 1 calc R U . . .
H8C H 0.077290 0.661837 0.527574 0.099 Uiso 1 1 calc R U . . .
C9 C 0.50236(18) 0.58052(7) 0.70458(12) 0.0280(3) Uani 1 1 d . . . . .
C10 C 0.5196(3) 0.51844(9) 0.65074(16) 0.0453(5) Uani 1 1 d . . . . .
H10A H 0.560835 0.525964 0.585858 0.068 Uiso 1 1 calc R U . . .
H10B H 0.418584 0.498179 0.641517 0.068 Uiso 1 1 calc R U . . .
H10C H 0.590580 0.491412 0.690342 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4618(2) 0.56771(8) 0.81138(13) 0.0356(4) Uani 1 1 d . . . . .
H11A H 0.437209 0.607059 0.843643 0.053 Uiso 1 1 calc R U . . .
H11B H 0.549999 0.548012 0.847906 0.053 Uiso 1 1 calc R U . . .
H11C H 0.372329 0.539861 0.810975 0.053 Uiso 1 1 calc R U . . .
C12 C 0.6582(2) 0.61511(10) 0.71012(18) 0.0455(5) Uani 1 1 d . . . . .
H12A H 0.682698 0.628126 0.643338 0.068 Uiso 1 1 calc R U . . .
H12B H 0.739378 0.587313 0.737908 0.068 Uiso 1 1 calc R U . . .
H12C H 0.651572 0.651895 0.752643 0.068 Uiso 1 1 calc R U . . .
C13 C 0.28876(19) 0.87844(7) 0.60101(12) 0.0268(3) Uani 1 1 d . . . . .
C14 C 0.1642(2) 0.84487(9) 0.53507(14) 0.0373(4) Uani 1 1 d . . . . .
H14A H 0.200071 0.839842 0.468138 0.056 Uiso 1 1 calc R U . . .
H14B H 0.069031 0.869560 0.531773 0.056 Uiso 1 1 calc R U . . .
H14C H 0.144020 0.803810 0.563221 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2238(2) 0.88759(9) 0.70296(14) 0.0396(4) Uani 1 1 d . . . . .
H15A H 0.202153 0.846862 0.731817 0.059 Uiso 1 1 calc R U . . .
H15B H 0.128210 0.911897 0.695546 0.059 Uiso 1 1 calc R U . . .
H15C H 0.299509 0.909849 0.746707 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3201(2) 0.94223(8) 0.55522(15) 0.0395(4) Uani 1 1 d . . . . .
H16A H 0.369823 0.936452 0.492653 0.059 Uiso 1 1 calc R U . . .
H16B H 0.388272 0.966455 0.601260 0.059 Uiso 1 1 calc R U . . .
H16C H 0.222405 0.964540 0.542479 0.059 Uiso 1 1 calc R U . . .
C17 C 0.63909(19) 0.86297(8) 0.66502(12) 0.0306(3) Uani 1 1 d . . . . .
C18 C 0.7590(2) 0.81050(10) 0.67716(16) 0.0430(4) Uani 1 1 d . . . . .
H18A H 0.772103 0.791048 0.612555 0.064 Uiso 1 1 calc R U . . .
H18B H 0.723526 0.779181 0.723394 0.064 Uiso 1 1 calc R U . . .
H18C H 0.857866 0.827772 0.703261 0.064 Uiso 1 1 calc R U . . .
C19 C 0.6111(2) 0.89018(10) 0.76744(14) 0.0446(5) Uani 1 1 d . . . . .
H19A H 0.558314 0.859228 0.806549 0.067 Uiso 1 1 calc R U . . .
H19B H 0.546860 0.927601 0.759398 0.067 Uiso 1 1 calc R U . . .
H19C H 0.710254 0.901081 0.801776 0.067 Uiso 1 1 calc R U . . .
C20 C 0.7054(2) 0.91419(9) 0.60059(15) 0.0421(4) Uani 1 1 d . . . . .
H20A H 0.725172 0.897038 0.535325 0.063 Uiso 1 1 calc R U . . .
H20B H 0.802138 0.929739 0.632807 0.063 Uiso 1 1 calc R U . . .
H20C H 0.631075 0.948473 0.592511 0.063 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
Cu B1 2.2595(13) . ?
Cu P2 2.2769(4) . ?
Cu P1 2.2784(4) . ?
Cu H2 1.8608 . ?
Cu H3 1.8446 . ?
P1 C1 1.8500(15) . ?
P1 C9 1.8916(16) . ?
P1 C5 1.8935(15) . ?
P2 C4 1.8468(15) . ?
P2 C17 1.8845(16) . ?
P2 C13 1.8845(16) . ?
N1 C2 1.456(2) . ?
N1 C3 1.457(2) . ?
N1 H1 0.79(2) . ?
B1 H2 1.2253 . ?
B1 H3 1.2121 . ?
B1 H4 1.2011 . ?
B1 H5 1.2048 . ?
C1 C2 1.528(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.520(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.521(3) . ?
C5 C7 1.522(2) . ?
C5 C8 1.525(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.530(2) . ?
C9 C11 1.530(2) . ?
C9 C12 1.540(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.532(2) . ?
C13 C16 1.534(2) . ?
C13 C14 1.536(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.534(3) . ?
C17 C18 1.535(3) . ?
C17 C20 1.536(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 Cu P2 115.82(4) . . ?
B1 Cu P1 114.02(4) . . ?
P2 Cu P1 130.152(14) . . ?
B1 Cu H2 32.8 . . ?
P2 Cu H2 113.4 . . ?
P1 Cu H2 108.5 . . ?
B1 Cu H3 32.4 . . ?
P2 Cu H3 108.8 . . ?
P1 Cu H3 112.5 . . ?
H2 Cu H3 65.2 . . ?
C1 P1 C9 103.53(8) . . ?
C1 P1 C5 99.60(7) . . ?
C9 P1 C5 112.01(7) . . ?
C1 P1 Cu 118.98(5) . . ?
C9 P1 Cu 110.82(5) . . ?
C5 P1 Cu 111.30(5) . . ?
C4 P2 C17 101.66(8) . . ?
C4 P2 C13 102.46(7) . . ?
C17 P2 C13 112.09(8) . . ?
C4 P2 Cu 116.52(5) . . ?
C17 P2 Cu 112.22(5) . . ?
C13 P2 Cu 111.24(5) . . ?
C2 N1 C3 113.50(15) . . ?
C2 N1 H1 106.3(17) . . ?
C3 N1 H1 109.5(16) . . ?
Cu B1 H2 55.4 . . ?
Cu B1 H3 54.6 . . ?
H2 B1 H3 110.0 . . ?
Cu B1 H4 120.0 . . ?
H2 B1 H4 104.3 . . ?
H3 B1 H4 110.3 . . ?
Cu B1 H5 121.2 . . ?
H2 B1 H5 103.9 . . ?
H3 B1 H5 109.4 . . ?
H4 B1 H5 118.4 . . ?
C2 C1 P1 117.75(12) . . ?
C2 C1 H1A 107.9 . . ?
P1 C1 H1A 107.9 . . ?
C2 C1 H1B 107.9 . . ?
P1 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
N1 C2 C1 112.05(13) . . ?
N1 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 C4 109.31(14) . . ?
N1 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C3 C4 P2 113.38(10) . . ?
C3 C4 H4A 108.9 . . ?
P2 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
P2 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 C7 108.63(16) . . ?
C6 C5 C8 110.10(19) . . ?
C7 C5 C8 106.66(17) . . ?
C6 C5 P1 115.51(13) . . ?
C7 C5 P1 110.78(11) . . ?
C8 C5 P1 104.79(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C11 109.05(14) . . ?
C10 C9 C12 109.33(15) . . ?
C11 C9 C12 107.09(15) . . ?
C10 C9 P1 114.37(12) . . ?
C11 C9 P1 111.65(11) . . ?
C12 C9 P1 105.03(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C16 109.41(14) . . ?
C15 C13 C14 107.19(15) . . ?
C16 C13 C14 108.74(14) . . ?
C15 C13 P2 110.21(11) . . ?
C16 C13 P2 115.35(12) . . ?
C14 C13 P2 105.57(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 109.13(16) . . ?
C19 C17 C20 108.91(15) . . ?
C18 C17 C20 108.07(15) . . ?
C19 C17 P2 110.12(12) . . ?
C18 C17 P2 104.71(11) . . ?
C20 C17 P2 115.67(12) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 P1 C1 C2 -71.01(14) . . . . ?
C5 P1 C1 C2 173.42(13) . . . . ?
Cu P1 C1 C2 52.44(15) . . . . ?
C3 N1 C2 C1 -68.57(18) . . . . ?
P1 C1 C2 N1 -47.9(2) . . . . ?
C2 N1 C3 C4 172.52(12) . . . . ?
N1 C3 C4 P2 -70.24(15) . . . . ?
C17 P2 C4 C3 135.10(13) . . . . ?
C13 P2 C4 C3 -108.87(13) . . . . ?
Cu P2 C4 C3 12.79(14) . . . . ?
C1 P1 C5 C6 49.06(17) . . . . ?
C9 P1 C5 C6 -59.87(17) . . . . ?
Cu P1 C5 C6 175.45(15) . . . . ?
C1 P1 C5 C7 173.08(13) . . . . ?
C9 P1 C5 C7 64.16(15) . . . . ?
Cu P1 C5 C7 -60.52(14) . . . . ?
C1 P1 C5 C8 -72.26(16) . . . . ?
C9 P1 C5 C8 178.82(15) . . . . ?
Cu P1 C5 C8 54.14(15) . . . . ?
C1 P1 C9 C10 -32.52(15) . . . . ?
C5 P1 C9 C10 73.87(15) . . . . ?
Cu P1 C9 C10 -161.18(12) . . . . ?
C1 P1 C9 C11 -156.95(12) . . . . ?
C5 P1 C9 C11 -50.55(14) . . . . ?
Cu P1 C9 C11 74.40(12) . . . . ?
C1 P1 C9 C12 87.34(13) . . . . ?
C5 P1 C9 C12 -166.27(12) . . . . ?
Cu P1 C9 C12 -41.32(13) . . . . ?
C4 P2 C13 C15 174.43(12) . . . . ?
C17 P2 C13 C15 -77.32(14) . . . . ?
Cu P2 C13 C15 49.23(13) . . . . ?
C4 P2 C13 C16 -61.07(14) . . . . ?
C17 P2 C13 C16 47.17(14) . . . . ?
Cu P2 C13 C16 173.72(11) . . . . ?
C4 P2 C13 C14 59.00(12) . . . . ?
C17 P2 C13 C14 167.25(11) . . . . ?
Cu P2 C13 C14 -66.20(11) . . . . ?
C4 P2 C17 C19 166.11(13) . . . . ?
C13 P2 C17 C19 57.36(14) . . . . ?
Cu P2 C17 C19 -68.66(13) . . . . ?
C4 P2 C17 C18 -76.69(13) . . . . ?
C13 P2 C17 C18 174.55(11) . . . . ?
Cu P2 C17 C18 48.53(13) . . . . ?
C4 P2 C17 C20 42.12(16) . . . . ?
C13 P2 C17 C20 -66.63(16) . . . . ?
Cu P2 C17 C20 167.35(12) . . . . ?

_refine_diff_density_max         0.860
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 2089302'
loop_
_audit_author_name
_audit_author_address
'Jeanette Krause'
;University of Cincinnati
United States of America
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-08-29 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         'C17 H39 Br Cu N P2'
_chemical_formula_sum            'C17 H39 Br Cu N P2'
_chemical_formula_weight         462.88

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

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

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

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

_cell_length_a                   7.7789(2)
_cell_length_b                   19.3323(5)
_cell_length_c                   14.9717(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.7043(8)
_cell_angle_gamma                90
_cell_volume                     2219.29(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      24.57

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   0.833
_exptl_transmission_factor_max   0.928
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.927
_shelx_estimated_absorpt_T_min   0.606
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   'SADABS v2014.5 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?

_exptl_special_details           
; 
 loop, paratone 
;


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64082
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.736
_diffrn_reflns_theta_max         28.267
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5491
_reflns_number_gt                4322
_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 v2014.11.0'
_computing_cell_refinement       'Bruker SAINT v8.34A (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT v8.34A (Bruker, 2014)'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'

_refine_special_details          ?


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+1.1933P] 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         5491
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Cu Cu 0.27849(3) 0.72786(2) 0.42907(2) 0.02084(8) Uani 1 1 d . . . . .
Br1 Br -0.02761(3) 0.73207(2) 0.43894(2) 0.04200(9) Uani 1 1 d . . . . .
P1 P 0.38788(7) 0.62681(3) 0.39157(4) 0.01910(12) Uani 1 1 d . . . . .
P2 P 0.41844(7) 0.82933(3) 0.43834(4) 0.02022(12) Uani 1 1 d . . . . .
N1 N 0.4394(3) 0.70645(10) 0.57508(12) 0.0241(4) Uani 1 1 d . . . . .
C1 C 0.5104(3) 0.59678(12) 0.50145(15) 0.0261(5) Uani 1 1 d . . . . .
H1A H 0.4332 0.5685 0.5331 0.031 Uiso 1 1 calc R U . . .
H1B H 0.6093 0.5674 0.4909 0.031 Uiso 1 1 calc R U . . .
C2 C 0.5790(3) 0.65845(12) 0.56052(15) 0.0260(5) Uani 1 1 d . . . . .
H2A H 0.6394 0.6414 0.6199 0.031 Uiso 1 1 calc R U . . .
H2B H 0.6654 0.6837 0.5314 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5138(4) 0.77247(12) 0.61307(16) 0.0292(5) Uani 1 1 d . . . . .
H3A H 0.6117 0.7625 0.6628 0.035 Uiso 1 1 calc R U . . .
H3B H 0.4236 0.7979 0.6393 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5798(3) 0.81864(12) 0.54290(15) 0.0264(5) Uani 1 1 d . . . . .
H4A H 0.6876 0.7983 0.5272 0.032 Uiso 1 1 calc R U . . .
H4B H 0.6096 0.8647 0.5700 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5627(3) 0.62554(12) 0.32137(15) 0.0255(5) Uani 1 1 d . . . . .
H6 H 0.6652 0.6488 0.3588 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6269(3) 0.55343(13) 0.29992(18) 0.0331(6) Uani 1 1 d . . . . .
H7A H 0.7325 0.5579 0.2727 0.050 Uiso 1 1 calc R U . . .
H7B H 0.5361 0.5299 0.2574 0.050 Uiso 1 1 calc R U . . .
H7C H 0.6533 0.5264 0.3560 0.050 Uiso 1 1 calc R U . . .
C8 C 0.5182(4) 0.66943(14) 0.23515(18) 0.0388(6) Uani 1 1 d . . . . .
H8A H 0.6248 0.6786 0.2104 0.058 Uiso 1 1 calc R U . . .
H8B H 0.4664 0.7133 0.2498 0.058 Uiso 1 1 calc R U . . .
H8C H 0.4350 0.6444 0.1902 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2409(3) 0.55364(11) 0.35215(15) 0.0233(5) Uani 1 1 d . . . . .
H9 H 0.3124 0.5112 0.3478 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1138(3) 0.54000(13) 0.41828(17) 0.0304(5) Uani 1 1 d . . . . .
H10A H 0.0362 0.5016 0.3957 0.046 Uiso 1 1 calc R U . . .
H10B H 0.0443 0.5816 0.4234 0.046 Uiso 1 1 calc R U . . .
H10C H 0.1797 0.5280 0.4780 0.046 Uiso 1 1 calc R U . . .
C11 C 0.1391(3) 0.57084(13) 0.25860(17) 0.0339(6) Uani 1 1 d . . . . .
H11A H 0.0544 0.5340 0.2392 0.051 Uiso 1 1 calc R U . . .
H11B H 0.2199 0.5747 0.2152 0.051 Uiso 1 1 calc R U . . .
H11C H 0.0775 0.6148 0.2613 0.051 Uiso 1 1 calc R U . . .
C12 C 0.5617(3) 0.85307(12) 0.35632(16) 0.0261(5) Uani 1 1 d . . . . .
H12 H 0.6417 0.8128 0.3541 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6794(3) 0.91574(15) 0.3837(2) 0.0391(6) Uani 1 1 d . . . . .
H13A H 0.7514 0.9245 0.3371 0.059 Uiso 1 1 calc R U . . .
H13B H 0.7550 0.9064 0.4417 0.059 Uiso 1 1 calc R U . . .
H13C H 0.6071 0.9564 0.3898 0.059 Uiso 1 1 calc R U . . .
C14 C 0.4609(4) 0.86160(14) 0.26049(16) 0.0342(6) Uani 1 1 d . . . . .
H14A H 0.5417 0.8583 0.2170 0.051 Uiso 1 1 calc R U . . .
H14B H 0.4035 0.9069 0.2548 0.051 Uiso 1 1 calc R U . . .
H14C H 0.3728 0.8251 0.2481 0.051 Uiso 1 1 calc R U . . .
C15 C 0.2984(3) 0.90947(12) 0.45829(17) 0.0286(5) Uani 1 1 d . . . . .
H15 H 0.3816 0.9493 0.4649 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2196(4) 0.90312(14) 0.54464(18) 0.0359(6) Uani 1 1 d . . . . .
H16A H 0.1428 0.9427 0.5492 0.054 Uiso 1 1 calc R U . . .
H16B H 0.3133 0.9024 0.5974 0.054 Uiso 1 1 calc R U . . .
H16C H 0.1522 0.8602 0.5428 0.054 Uiso 1 1 calc R U . . .
C17 C 0.1526(4) 0.92342(16) 0.3782(2) 0.0434(7) Uani 1 1 d . . . . .
H17A H 0.0840 0.9634 0.3919 0.065 Uiso 1 1 calc R U . . .
H17B H 0.0768 0.8827 0.3675 0.065 Uiso 1 1 calc R U . . .
H17C H 0.2035 0.9331 0.3240 0.065 Uiso 1 1 calc R U . . .
C18 C 0.3296(4) 0.67646(14) 0.63614(17) 0.0362(6) Uani 1 1 d . . . . .
H18A H 0.3989 0.6706 0.6967 0.054 Uiso 1 1 calc R U . . .
H18B H 0.2854 0.6314 0.6127 0.054 Uiso 1 1 calc R U . . .
H18C H 0.2312 0.7074 0.6397 0.054 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
Cu P2 2.2363(6) . ?
Cu P1 2.2400(6) . ?
Cu N1 2.3654(19) . ?
Cu Br1 2.4118(4) . ?
P1 C1 1.850(2) . ?
P1 C9 1.852(2) . ?
P1 C6 1.854(2) . ?
P2 C4 1.846(2) . ?
P2 C12 1.850(2) . ?
P2 C15 1.859(2) . ?
N1 C18 1.472(3) . ?
N1 C2 1.472(3) . ?
N1 C3 1.475(3) . ?
C1 C2 1.526(3) . ?
C3 C4 1.532(3) . ?
C6 C7 1.533(3) . ?
C6 C8 1.535(3) . ?
C9 C11 1.525(3) . ?
C9 C10 1.536(3) . ?
C12 C14 1.523(3) . ?
C12 C13 1.532(3) . ?
C15 C16 1.526(3) . ?
C15 C17 1.529(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu P1 125.39(2) . . ?
P2 Cu N1 85.41(5) . . ?
P1 Cu N1 85.11(5) . . ?
P2 Cu Br1 116.228(19) . . ?
P1 Cu Br1 117.740(19) . . ?
N1 Cu Br1 108.87(5) . . ?
C1 P1 C9 103.99(10) . . ?
C1 P1 C6 100.53(11) . . ?
C9 P1 C6 106.37(10) . . ?
C1 P1 Cu 102.20(8) . . ?
C9 P1 Cu 120.39(7) . . ?
C6 P1 Cu 119.98(8) . . ?
C4 P2 C12 101.01(11) . . ?
C4 P2 C15 104.19(11) . . ?
C12 P2 C15 105.96(11) . . ?
C4 P2 Cu 102.05(8) . . ?
C12 P2 Cu 121.19(8) . . ?
C15 P2 Cu 119.26(8) . . ?
C18 N1 C2 111.33(19) . . ?
C18 N1 C3 109.41(19) . . ?
C2 N1 C3 110.57(19) . . ?
C18 N1 Cu 111.76(15) . . ?
C2 N1 Cu 105.20(13) . . ?
C3 N1 Cu 108.48(14) . . ?
C2 C1 P1 110.34(15) . . ?
N1 C2 C1 112.56(19) . . ?
N1 C3 C4 113.25(19) . . ?
C3 C4 P2 112.86(16) . . ?
C7 C6 C8 111.2(2) . . ?
C7 C6 P1 115.28(17) . . ?
C8 C6 P1 112.74(17) . . ?
C11 C9 C10 109.78(19) . . ?
C11 C9 P1 108.87(15) . . ?
C10 C9 P1 110.85(16) . . ?
C14 C12 C13 110.8(2) . . ?
C14 C12 P2 112.32(16) . . ?
C13 C12 P2 114.72(18) . . ?
C16 C15 C17 109.1(2) . . ?
C16 C15 P2 110.69(17) . . ?
C17 C15 P2 110.33(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 P1 C1 C2 -156.47(16) . . . . ?
C6 P1 C1 C2 93.55(18) . . . . ?
Cu P1 C1 C2 -30.51(17) . . . . ?
C18 N1 C2 C1 71.7(2) . . . . ?
C3 N1 C2 C1 -166.46(19) . . . . ?
Cu N1 C2 C1 -49.5(2) . . . . ?
P1 C1 C2 N1 56.2(2) . . . . ?
C18 N1 C3 C4 -161.4(2) . . . . ?
C2 N1 C3 C4 75.6(2) . . . . ?
Cu N1 C3 C4 -39.3(2) . . . . ?
N1 C3 C4 P2 49.5(2) . . . . ?
C12 P2 C4 C3 -157.35(17) . . . . ?
C15 P2 C4 C3 92.88(18) . . . . ?
Cu P2 C4 C3 -31.83(17) . . . . ?
C1 P1 C6 C7 69.30(19) . . . . ?
C9 P1 C6 C7 -38.8(2) . . . . ?
Cu P1 C6 C7 -179.89(14) . . . . ?
C1 P1 C6 C8 -161.52(18) . . . . ?
C9 P1 C6 C8 90.37(19) . . . . ?
Cu P1 C6 C8 -50.7(2) . . . . ?
C1 P1 C9 C11 -176.88(17) . . . . ?
C6 P1 C9 C11 -71.25(18) . . . . ?
Cu P1 C9 C11 69.64(18) . . . . ?
C1 P1 C9 C10 62.27(18) . . . . ?
C6 P1 C9 C10 167.90(16) . . . . ?
Cu P1 C9 C10 -51.21(18) . . . . ?
C4 P2 C12 C14 177.00(17) . . . . ?
C15 P2 C12 C14 -74.62(19) . . . . ?
Cu P2 C12 C14 65.50(19) . . . . ?
C4 P2 C12 C13 -55.2(2) . . . . ?
C15 P2 C12 C13 53.2(2) . . . . ?
Cu P2 C12 C13 -166.72(15) . . . . ?
C4 P2 C15 C16 -56.5(2) . . . . ?
C12 P2 C15 C16 -162.55(18) . . . . ?
Cu P2 C15 C16 56.4(2) . . . . ?
C4 P2 C15 C17 -177.31(18) . . . . ?
C12 P2 C15 C17 76.60(19) . . . . ?
Cu P2 C15 C17 -64.45(19) . . . . ?

_refine_diff_density_max         0.888
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.078

