# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Cu1
_database_code_depnum_ccdc_archive 'CCDC 2382410'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-11-11 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         ?
_chemical_formula_sum            'C35 H32 Cu N2 P'
_chemical_formula_weight         575.13

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

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

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

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

_cell_length_a                   8.7263(9)
_cell_length_b                   12.4897(12)
_cell_length_c                   13.9463(14)
_cell_angle_alpha                98.8780(10)
_cell_angle_beta                 107.3710(10)
_cell_angle_gamma                92.1950(10)
_cell_volume                     1427.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9602
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.50

_exptl_crystal_description       Block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.848
_shelx_estimated_absorpt_T_min   0.691
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6291
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(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            20264
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.554
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6557
_reflns_number_gt                5861
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0355P)²+0.5015P] 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         6557
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0745
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.65694(2) 0.20951(2) 0.18875(2) 0.01699(6) Uani 1 1 d . . . . .
P1 P 0.57132(5) 0.31295(3) 0.29942(3) 0.01636(9) Uani 1 1 d . . . . .
N1 N 0.67213(16) 0.05139(10) 0.17528(10) 0.0192(3) Uani 1 1 d . . . . .
N2 N 0.75163(15) 0.23154(10) 0.08168(10) 0.0186(3) Uani 1 1 d . . . . .
C11 C 0.64782(19) -0.00096(11) 0.25428(12) 0.0197(3) Uani 1 1 d . . . . .
C12 C 0.7776(2) -0.03356(12) 0.32658(13) 0.0250(3) Uani 1 1 d . . . . .
H12 H 0.881959 -0.029287 0.318669 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7552(2) -0.07228(13) 0.41021(13) 0.0292(4) Uani 1 1 d . . . . .
H13 H 0.844548 -0.093901 0.459207 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6037(2) -0.07955(13) 0.42256(13) 0.0305(4) Uani 1 1 d . . . . .
H14 H 0.588991 -0.104980 0.480253 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4744(2) -0.04942(13) 0.35010(14) 0.0288(4) Uani 1 1 d . . . . .
H15 H 0.369964 -0.054998 0.357827 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4950(2) -0.01098(12) 0.26590(13) 0.0231(3) Uani 1 1 d . . . . .
H16 H 0.404678 0.008500 0.216154 0.028 Uiso 1 1 calc R U . . .
C21 C 0.79015(19) 0.34056(12) 0.07039(12) 0.0195(3) Uani 1 1 d . . . . .
C22 C 0.93573(19) 0.39799(13) 0.12990(12) 0.0228(3) Uani 1 1 d . . . . .
H22 H 1.013516 0.363320 0.175495 0.027 Uiso 1 1 calc R U . . .
C23 C 0.9680(2) 0.50602(13) 0.12295(14) 0.0279(4) Uani 1 1 d . . . . .
H23 H 1.067765 0.544686 0.163777 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8557(2) 0.55735(13) 0.05700(14) 0.0302(4) Uani 1 1 d . . . . .
H24 H 0.877578 0.631304 0.052886 0.036 Uiso 1 1 calc R U . . .
C25 C 0.7107(2) 0.50028(14) -0.00317(14) 0.0308(4) Uani 1 1 d . . . . .
H25 H 0.633731 0.534870 -0.049382 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6778(2) 0.39249(13) 0.00408(13) 0.0262(3) Uani 1 1 d . . . . .
H26 H 0.577786 0.354077 -0.036648 0.031 Uiso 1 1 calc R U . . .
C31 C 0.70894(19) -0.00680(12) 0.09824(12) 0.0208(3) Uani 1 1 d . . . . .
C32 C 0.75849(19) 0.03941(12) 0.02546(12) 0.0222(3) Uani 1 1 d . . . . .
H32 H 0.776778 -0.011004 -0.027530 0.027 Uiso 1 1 calc R U . . .
C33 C 0.78484(18) 0.14988(12) 0.02003(12) 0.0202(3) Uani 1 1 d . . . . .
C34 C 0.6953(2) -0.13020(12) 0.08425(14) 0.0299(4) Uani 1 1 d . . . . .
H34A H 0.780878 -0.153507 0.138369 0.045 Uiso 1 1 calc R U . . .
H34B H 0.706107 -0.160445 0.017682 0.045 Uiso 1 1 calc R U . . .
H34C H 0.589975 -0.156268 0.087660 0.045 Uiso 1 1 calc R U . . .
C35 C 0.8583(2) 0.17340(14) -0.06121(14) 0.0306(4) Uani 1 1 d . . . . .
H35A H 0.784060 0.212215 -0.108712 0.046 Uiso 1 1 calc R U . . .
H35B H 0.877573 0.104749 -0.098563 0.046 Uiso 1 1 calc R U . . .
H35C H 0.960655 0.218420 -0.028824 0.046 Uiso 1 1 calc R U . . .
C41 C 0.71445(18) 0.32160(12) 0.42749(11) 0.0188(3) Uani 1 1 d . . . . .
C42 C 0.7985(2) 0.41836(13) 0.48682(13) 0.0252(3) Uani 1 1 d . . . . .
H42 H 0.778477 0.485222 0.462819 0.030 Uiso 1 1 calc R U . . .
C43 C 0.9117(2) 0.41714(16) 0.58128(14) 0.0328(4) Uani 1 1 d . . . . .
H43 H 0.969107 0.483198 0.621290 0.039 Uiso 1 1 calc R U . . .
C44 C 0.9408(2) 0.32048(17) 0.61698(13) 0.0329(4) Uani 1 1 d . . . . .
H44 H 1.018324 0.320027 0.681327 0.039 Uiso 1 1 calc R U . . .
C45 C 0.8566(2) 0.22387(15) 0.55880(13) 0.0297(4) Uani 1 1 d . . . . .
H45 H 0.876261 0.157406 0.583633 0.036 Uiso 1 1 calc R U . . .
C46 C 0.7443(2) 0.22408(13) 0.46471(12) 0.0243(3) Uani 1 1 d . . . . .
H46 H 0.687098 0.157725 0.425217 0.029 Uiso 1 1 calc R U . . .
C51 C 0.38175(18) 0.26711(11) 0.31733(12) 0.0180(3) Uani 1 1 d . . . . .
C52 C 0.26428(19) 0.20291(12) 0.23589(13) 0.0236(3) Uani 1 1 d . . . . .
H52 H 0.284951 0.181883 0.172814 0.028 Uiso 1 1 calc R U . . .
C53 C 0.1172(2) 0.16944(14) 0.24628(15) 0.0309(4) Uani 1 1 d . . . . .
H53 H 0.038689 0.124569 0.190800 0.037 Uiso 1 1 calc R U . . .
C54 C 0.0849(2) 0.20139(14) 0.33738(15) 0.0320(4) Uani 1 1 d . . . . .
H54 H -0.016320 0.179390 0.344036 0.038 Uiso 1 1 calc R U . . .
C55 C 0.2002(2) 0.26538(14) 0.41865(14) 0.0282(4) Uani 1 1 d . . . . .
H55 H 0.177764 0.287636 0.480972 0.034 Uiso 1 1 calc R U . . .
C56 C 0.3487(2) 0.29720(12) 0.40945(13) 0.0230(3) Uani 1 1 d . . . . .
H56 H 0.428358 0.339647 0.466087 0.028 Uiso 1 1 calc R U . . .
C61 C 0.54562(18) 0.45561(11) 0.28638(11) 0.0183(3) Uani 1 1 d . . . . .
C62 C 0.4277(2) 0.51403(12) 0.31417(13) 0.0252(3) Uani 1 1 d . . . . .
H62 H 0.354318 0.479516 0.340685 0.030 Uiso 1 1 calc R U . . .
C63 C 0.4174(2) 0.62254(13) 0.30318(14) 0.0280(4) Uani 1 1 d . . . . .
H63 H 0.337716 0.662054 0.323050 0.034 Uiso 1 1 calc R U . . .
C64 C 0.5224(2) 0.67332(12) 0.26348(12) 0.0239(3) Uani 1 1 d . . . . .
H64 H 0.514377 0.747319 0.255667 0.029 Uiso 1 1 calc R U . . .
C65 C 0.6387(2) 0.61605(12) 0.23527(12) 0.0232(3) Uani 1 1 d . . . . .
H65 H 0.711022 0.650778 0.208073 0.028 Uiso 1 1 calc R U . . .
C66 C 0.65056(19) 0.50746(12) 0.24654(12) 0.0212(3) Uani 1 1 d . . . . .
H66 H 0.730869 0.468528 0.226874 0.025 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.9581(13) . ?
Cu1 N1 1.9681(12) . ?
Cu1 P1 2.1811(4) . ?
P1 C51 1.8289(15) . ?
P1 C41 1.8330(16) . ?
P1 C61 1.8342(15) . ?
N1 C31 1.330(2) . ?
N1 C11 1.4274(19) . ?
N2 C33 1.328(2) . ?
N2 C21 1.4334(18) . ?
C11 C16 1.393(2) . ?
C11 C12 1.395(2) . ?
C12 C13 1.391(2) . ?
C13 C14 1.385(3) . ?
C14 C15 1.381(3) . ?
C15 C16 1.391(2) . ?
C21 C26 1.389(2) . ?
C21 C22 1.391(2) . ?
C22 C23 1.392(2) . ?
C23 C24 1.382(3) . ?
C24 C25 1.388(3) . ?
C25 C26 1.391(2) . ?
C31 C32 1.405(2) . ?
C31 C34 1.519(2) . ?
C32 C33 1.407(2) . ?
C33 C35 1.517(2) . ?
C41 C42 1.394(2) . ?
C41 C46 1.400(2) . ?
C42 C43 1.394(2) . ?
C43 C44 1.380(3) . ?
C44 C45 1.388(3) . ?
C45 C46 1.384(2) . ?
C51 C52 1.394(2) . ?
C51 C56 1.398(2) . ?
C52 C53 1.390(2) . ?
C53 C54 1.385(3) . ?
C54 C55 1.383(3) . ?
C55 C56 1.389(2) . ?
C61 C66 1.391(2) . ?
C61 C62 1.396(2) . ?
C62 C63 1.391(2) . ?
C63 C64 1.384(2) . ?
C64 C65 1.380(2) . ?
C65 C66 1.393(2) . ?

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
N2 Cu1 N1 96.47(5) . . ?
N2 Cu1 P1 136.18(4) . . ?
N1 Cu1 P1 127.25(4) . . ?
C51 P1 C41 102.14(7) . . ?
C51 P1 C61 102.82(7) . . ?
C41 P1 C61 103.72(7) . . ?
C51 P1 Cu1 117.66(5) . . ?
C41 P1 Cu1 109.67(5) . . ?
C61 P1 Cu1 118.77(5) . . ?
C31 N1 C11 119.45(12) . . ?
C31 N1 Cu1 122.84(10) . . ?
C11 N1 Cu1 117.67(9) . . ?
C33 N2 C21 118.29(13) . . ?
C33 N2 Cu1 122.95(10) . . ?
C21 N2 Cu1 118.75(10) . . ?
C16 C11 C12 118.74(14) . . ?
C16 C11 N1 120.03(14) . . ?
C12 C11 N1 120.96(14) . . ?
C13 C12 C11 120.43(16) . . ?
C14 C13 C12 120.49(16) . . ?
C15 C14 C13 119.27(15) . . ?
C14 C15 C16 120.79(16) . . ?
C15 C16 C11 120.24(16) . . ?
C26 C21 C22 119.09(14) . . ?
C26 C21 N2 120.11(14) . . ?
C22 C21 N2 120.68(14) . . ?
C21 C22 C23 120.31(15) . . ?
C24 C23 C22 120.36(16) . . ?
C23 C24 C25 119.64(15) . . ?
C24 C25 C26 120.08(16) . . ?
C21 C26 C25 120.51(16) . . ?
N1 C31 C32 123.56(13) . . ?
N1 C31 C34 120.00(14) . . ?
C32 C31 C34 116.43(14) . . ?
C31 C32 C33 129.09(14) . . ?
N2 C33 C32 123.99(14) . . ?
N2 C33 C35 119.92(13) . . ?
C32 C33 C35 116.08(14) . . ?
C42 C41 C46 119.09(15) . . ?
C42 C41 P1 123.67(12) . . ?
C46 C41 P1 117.19(12) . . ?
C43 C42 C41 120.10(16) . . ?
C44 C43 C42 120.33(17) . . ?
C43 C44 C45 119.95(16) . . ?
C46 C45 C44 120.21(16) . . ?
C45 C46 C41 120.32(15) . . ?
C52 C51 C56 118.79(14) . . ?
C52 C51 P1 119.19(12) . . ?
C56 C51 P1 121.99(12) . . ?
C53 C52 C51 120.52(16) . . ?
C54 C53 C52 120.13(16) . . ?
C55 C54 C53 119.91(16) . . ?
C54 C55 C56 120.24(16) . . ?
C55 C56 C51 120.39(16) . . ?
C66 C61 C62 118.86(13) . . ?
C66 C61 P1 117.44(11) . . ?
C62 C61 P1 123.70(12) . . ?
C63 C62 C61 120.25(15) . . ?
C64 C63 C62 120.40(15) . . ?
C65 C64 C63 119.76(14) . . ?
C64 C65 C66 120.22(14) . . ?
C61 C66 C65 120.50(14) . . ?

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.052


####################################################################### 
# 
# 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_Cu2
_database_code_depnum_ccdc_archive 'CCDC 2382411'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H29 Cu F3 N2 P'
_chemical_formula_sum            'C35 H29 Cu F3 N2 P'
_chemical_formula_weight         629.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'
'-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                   16.709(4)
_cell_length_b                   17.529(4)
_cell_length_c                   20.332(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5955(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9093
_cell_measurement_temperature    123.21
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.794
_shelx_estimated_absorpt_T_min   0.705
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0767 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.8670.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35583
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         1.959
_diffrn_ambient_temperature      123.21
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       multi-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5734
_reflns_number_total             6819
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+1.6659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0843
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C31(H31), C8(H8), C6(H6), C12(H12), C25(H25), C23(H23), C22(H22),
 C9(H9), C35(H35), C11(H11), C5(H5), C32(H32), C29(H29), C10(H10), C20(H20),
 C2(H2), C4(H4), C26(H26), C19(H19), C3(H3), C34(H34), C28(H28)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49277(2) 0.16452(2) 0.55036(2) 0.01700(7) Uani 1 1 d . . . . .
P1 P 0.38889(2) 0.19500(2) 0.60841(2) 0.01672(10) Uani 1 1 d . . . . .
F1 F 0.07019(7) 0.10188(6) 0.50532(6) 0.0376(3) Uani 1 1 d . . . . .
F2 F 0.38386(8) 0.52854(6) 0.65846(6) 0.0462(3) Uani 1 1 d . . . . .
F3 F 0.40053(8) 0.04300(8) 0.86994(6) 0.0529(4) Uani 1 1 d . . . . .
N1 N 0.60610(8) 0.17348(7) 0.57392(7) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.50848(8) 0.12186(8) 0.46332(7) 0.0182(3) Uani 1 1 d . . . . .
C24 C 0.38339(10) 0.29715(9) 0.62552(8) 0.0190(3) Uani 1 1 d . . . . .
C14 C 0.65165(10) 0.11057(9) 0.47525(8) 0.0204(3) Uani 1 1 d . . . . .
H14 H 0.698120 0.090617 0.454544 0.024 Uiso 1 1 calc R U . . .
C7 C 0.43816(10) 0.11096(9) 0.42413(7) 0.0185(3) Uani 1 1 d . . . . .
C30 C 0.38649(10) 0.15103(9) 0.69037(8) 0.0199(3) Uani 1 1 d . . . . .
C31 C 0.32950(11) 0.09702(9) 0.70842(8) 0.0237(4) Uani 1 1 d . . . . .
H31 H 0.287113 0.084928 0.679086 0.028 Uiso 1 1 calc R U . . .
C8 C 0.40258(10) 0.03929(9) 0.41718(8) 0.0216(3) Uani 1 1 d . . . . .
H8 H 0.428658 -0.004732 0.434025 0.026 Uiso 1 1 calc R U . . .
C15 C 0.57961(10) 0.09872(9) 0.44092(8) 0.0185(3) Uani 1 1 d . . . . .
C1 C 0.62249(10) 0.21045(9) 0.63473(8) 0.0210(3) Uani 1 1 d . . . . .
C13 C 0.66523(10) 0.14759(9) 0.53572(8) 0.0204(3) Uani 1 1 d . . . . .
C6 C 0.60371(10) 0.28770(9) 0.64199(8) 0.0221(3) Uani 1 1 d . . . . .
H6 H 0.586528 0.316363 0.604931 0.026 Uiso 1 1 calc R U . . .
C12 C 0.39944(11) 0.17453(10) 0.39752(8) 0.0251(4) Uani 1 1 d . . . . .
H12 H 0.423194 0.223562 0.401429 0.030 Uiso 1 1 calc R U . . .
C21 C 0.14323(10) 0.12512(10) 0.52805(8) 0.0253(4) Uani 1 1 d . . . . .
C25 C 0.41522(10) 0.34709(9) 0.57900(8) 0.0217(3) Uani 1 1 d . . . . .
H25 H 0.437210 0.327165 0.539487 0.026 Uiso 1 1 calc R U . . .
C23 C 0.22305(10) 0.21748(9) 0.58231(8) 0.0216(3) Uani 1 1 d . . . . .
H23 H 0.228071 0.265331 0.603851 0.026 Uiso 1 1 calc R U . . .
C18 C 0.29041(10) 0.17086(9) 0.57546(8) 0.0187(3) Uani 1 1 d . . . . .
C22 C 0.14882(11) 0.19506(10) 0.55815(9) 0.0263(4) Uani 1 1 d . . . . .
H22 H 0.103317 0.227186 0.562341 0.032 Uiso 1 1 calc R U . . .
C17 C 0.58552(11) 0.05912(10) 0.37471(8) 0.0253(4) Uani 1 1 d . . . . .
H17A H 0.564904 0.006967 0.378537 0.038 Uiso 1 1 calc R U . . .
H17B H 0.641597 0.057570 0.360664 0.038 Uiso 1 1 calc R U . . .
H17C H 0.553863 0.087256 0.342184 0.038 Uiso 1 1 calc R U . . .
C9 C 0.32929(11) 0.03224(10) 0.38577(8) 0.0259(4) Uani 1 1 d . . . . .
H9 H 0.305402 -0.016701 0.381553 0.031 Uiso 1 1 calc R U . . .
C35 C 0.44802(11) 0.16878(10) 0.73460(9) 0.0289(4) Uani 1 1 d . . . . .
H35 H 0.486970 0.205826 0.722837 0.035 Uiso 1 1 calc R U . . .
C11 C 0.32649(12) 0.16667(10) 0.36537(9) 0.0295(4) Uani 1 1 d . . . . .
H11 H 0.301260 0.210145 0.346707 0.035 Uiso 1 1 calc R U . . .
C5 C 0.60997(11) 0.32285(10) 0.70295(9) 0.0274(4) Uani 1 1 d . . . . .
H5 H 0.596098 0.375149 0.707409 0.033 Uiso 1 1 calc R U . . .
C32 C 0.33417(12) 0.06058(10) 0.76918(9) 0.0316(4) Uani 1 1 d . . . . .
H32 H 0.295548 0.023464 0.781514 0.038 Uiso 1 1 calc R U . . .
C27 C 0.38342(12) 0.45218(10) 0.64692(9) 0.0304(4) Uani 1 1 d . . . . .
C33 C 0.39565(13) 0.07935(11) 0.81084(9) 0.0344(5) Uani 1 1 d . . . . .
C29 C 0.35118(13) 0.32710(10) 0.68312(9) 0.0303(4) Uani 1 1 d . . . . .
H29 H 0.328840 0.293808 0.715094 0.036 Uiso 1 1 calc R U . . .
C10 C 0.29035(11) 0.09567(10) 0.36042(9) 0.0291(4) Uani 1 1 d . . . . .
H10 H 0.239551 0.090528 0.339906 0.035 Uiso 1 1 calc R U . . .
C20 C 0.20812(11) 0.07751(10) 0.51900(9) 0.0268(4) Uani 1 1 d . . . . .
H20 H 0.202328 0.029874 0.497222 0.032 Uiso 1 1 calc R U . . .
C2 C 0.64868(12) 0.17006(10) 0.68990(9) 0.0297(4) Uani 1 1 d . . . . .
H2 H 0.661669 0.117492 0.685968 0.036 Uiso 1 1 calc R U . . .
C4 C 0.63623(11) 0.28243(11) 0.75729(9) 0.0314(4) Uani 1 1 d . . . . .
H4 H 0.640728 0.306787 0.798866 0.038 Uiso 1 1 calc R U . . .
C26 C 0.41539(11) 0.42540(10) 0.58932(9) 0.0276(4) Uani 1 1 d . . . . .
H26 H 0.436975 0.459301 0.557471 0.033 Uiso 1 1 calc R U . . .
C19 C 0.28207(11) 0.10112(10) 0.54257(8) 0.0238(4) Uani 1 1 d . . . . .
H19 H 0.327635 0.069528 0.536294 0.029 Uiso 1 1 calc R U . . .
C16 C 0.75191(11) 0.16101(10) 0.55441(9) 0.0269(4) Uani 1 1 d . . . . .
H16A H 0.764524 0.215365 0.549985 0.040 Uiso 1 1 calc R U . . .
H16B H 0.786726 0.131307 0.525275 0.040 Uiso 1 1 calc R U . . .
H16C H 0.760522 0.145023 0.600052 0.040 Uiso 1 1 calc R U . . .
C3 C 0.65590(12) 0.20603(12) 0.75039(9) 0.0348(5) Uani 1 1 d . . . . .
H3 H 0.674480 0.178073 0.787393 0.042 Uiso 1 1 calc R U . . .
C34 C 0.45286(13) 0.13306(12) 0.79531(9) 0.0349(4) Uani 1 1 d . . . . .
H34 H 0.494460 0.145254 0.825369 0.042 Uiso 1 1 calc R U . . .
C28 C 0.35143(14) 0.40534(11) 0.69421(10) 0.0391(5) Uani 1 1 d . . . . .
H28 H 0.329944 0.425951 0.733651 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.1658(6) . ?
Cu1 N1 1.9596(15) . ?
Cu1 N2 1.9392(14) . ?
P1 C24 1.8265(17) . ?
P1 C30 1.8365(17) . ?
P1 C18 1.8264(17) . ?
F1 C21 1.367(2) . ?
F2 C27 1.359(2) . ?
F3 C33 1.363(2) . ?
N1 C1 1.423(2) . ?
N1 C13 1.336(2) . ?
N2 C7 1.433(2) . ?
N2 C15 1.336(2) . ?
C24 C25 1.394(2) . ?
C24 C29 1.392(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.407(2) . ?
C14 C13 1.409(2) . ?
C7 C8 1.397(2) . ?
C7 C12 1.398(2) . ?
C30 C31 1.392(2) . ?
C30 C35 1.401(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(2) . ?
C15 C17 1.518(2) . ?
C1 C6 1.398(2) . ?
C1 C2 1.397(2) . ?
C13 C16 1.516(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(3) . ?
C21 C22 1.373(3) . ?
C21 C20 1.381(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(2) . ?
C23 H23 0.9500 . ?
C23 C18 1.398(2) . ?
C23 C22 1.391(2) . ?
C18 C19 1.400(2) . ?
C22 H22 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.388(2) . ?
C35 H35 0.9500 . ?
C35 C34 1.386(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(3) . ?
C27 C26 1.370(3) . ?
C27 C28 1.373(3) . ?
C33 C34 1.378(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.390(2) . ?
C10 H10 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.388(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(3) . ?
C26 H26 0.9500 . ?
C19 H19 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C3 H3 0.9500 . ?
C34 H34 0.9500 . ?
C28 H28 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P1 128.42(4) . . ?
N2 Cu1 P1 134.50(4) . . ?
N2 Cu1 N1 97.07(6) . . ?
C24 P1 Cu1 112.70(5) . . ?
C24 P1 C30 103.74(7) . . ?
C24 P1 C18 104.57(7) . . ?
C30 P1 Cu1 114.11(5) . . ?
C18 P1 Cu1 117.71(6) . . ?
C18 P1 C30 102.47(8) . . ?
C1 N1 Cu1 115.79(10) . . ?
C13 N1 Cu1 123.05(12) . . ?
C13 N1 C1 121.16(14) . . ?
C7 N2 Cu1 116.62(10) . . ?
C15 N2 Cu1 123.28(11) . . ?
C15 N2 C7 119.98(14) . . ?
C25 C24 P1 117.85(12) . . ?
C29 C24 P1 123.34(13) . . ?
C29 C24 C25 118.79(15) . . ?
C15 C14 H14 115.1 . . ?
C15 C14 C13 129.71(15) . . ?
C13 C14 H14 115.1 . . ?
C8 C7 N2 121.69(14) . . ?
C8 C7 C12 118.75(16) . . ?
C12 C7 N2 119.25(14) . . ?
C31 C30 P1 122.66(13) . . ?
C31 C30 C35 118.93(16) . . ?
C35 C30 P1 118.25(13) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.50(17) . . ?
C32 C31 H31 119.8 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.16(15) . . ?
C9 C8 H8 119.9 . . ?
N2 C15 C14 123.18(14) . . ?
N2 C15 C17 119.93(15) . . ?
C14 C15 C17 116.87(14) . . ?
C6 C1 N1 119.32(15) . . ?
C2 C1 N1 121.84(15) . . ?
C2 C1 C6 118.46(16) . . ?
N1 C13 C14 123.01(15) . . ?
N1 C13 C16 120.55(15) . . ?
C14 C13 C16 116.37(14) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.48(16) . . ?
C5 C6 H6 119.8 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.59(16) . . ?
C11 C12 H12 119.7 . . ?
F1 C21 C22 118.51(16) . . ?
F1 C21 C20 118.41(16) . . ?
C22 C21 C20 123.07(16) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.26(16) . . ?
C26 C25 H25 119.4 . . ?
C18 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C18 121.18(16) . . ?
C23 C18 P1 123.61(13) . . ?
C23 C18 C19 118.54(15) . . ?
C19 C18 P1 117.84(13) . . ?
C21 C22 C23 118.05(16) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.92(16) . . ?
C10 C9 H9 119.5 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 120.93(17) . . ?
C34 C35 H35 119.5 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.33(16) . . ?
C10 C11 H11 119.8 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.64(16) . . ?
C4 C5 H5 119.7 . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 118.65(17) . . ?
C33 C32 H32 120.7 . . ?
F2 C27 C26 118.88(17) . . ?
F2 C27 C28 118.05(17) . . ?
C26 C27 C28 123.07(16) . . ?
F3 C33 C32 118.50(18) . . ?
F3 C33 C34 118.69(19) . . ?
C32 C33 C34 122.81(17) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.50(17) . . ?
C28 C29 H29 119.7 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.20(17) . . ?
C11 C10 H10 120.4 . . ?
C21 C20 H20 120.9 . . ?
C21 C20 C19 118.21(16) . . ?
C19 C20 H20 120.9 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.58(16) . . ?
C3 C2 H2 119.7 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.28(17) . . ?
C3 C4 H4 120.4 . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.84(16) . . ?
C27 C26 H26 121.1 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.90(16) . . ?
C20 C19 H19 119.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.54(17) . . ?
C4 C3 H3 119.7 . . ?
C35 C34 H34 120.9 . . ?
C33 C34 C35 118.17(18) . . ?
C33 C34 H34 120.9 . . ?
C27 C28 C29 118.53(18) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C24 C25 30.77(15) . . . . ?
Cu1 P1 C24 C29 -147.42(14) . . . . ?
Cu1 P1 C30 C31 -113.28(13) . . . . ?
Cu1 P1 C30 C35 62.05(14) . . . . ?
Cu1 P1 C18 C23 -142.67(12) . . . . ?
Cu1 P1 C18 C19 38.46(14) . . . . ?
Cu1 N1 C1 C6 -65.41(18) . . . . ?
Cu1 N1 C1 C2 107.41(16) . . . . ?
Cu1 N1 C13 C14 -0.8(2) . . . . ?
Cu1 N1 C13 C16 175.80(12) . . . . ?
Cu1 N2 C7 C8 -101.07(15) . . . . ?
Cu1 N2 C7 C12 72.41(17) . . . . ?
Cu1 N2 C15 C14 -7.2(2) . . . . ?
Cu1 N2 C15 C17 174.22(11) . . . . ?
P1 C24 C25 C26 -178.12(14) . . . . ?
P1 C24 C29 C28 177.62(16) . . . . ?
P1 C30 C31 C32 174.54(13) . . . . ?
P1 C30 C35 C34 -175.08(14) . . . . ?
P1 C18 C19 C20 176.95(13) . . . . ?
F1 C21 C22 C23 178.70(14) . . . . ?
F1 C21 C20 C19 -179.57(15) . . . . ?
F2 C27 C26 C25 179.17(16) . . . . ?
F2 C27 C28 C29 -179.56(19) . . . . ?
F3 C33 C34 C35 178.98(17) . . . . ?
N1 C1 C6 C5 172.16(15) . . . . ?
N1 C1 C2 C3 -172.97(17) . . . . ?
N2 C7 C8 C9 171.99(15) . . . . ?
N2 C7 C12 C11 -172.99(15) . . . . ?
C24 P1 C30 C31 123.72(14) . . . . ?
C24 P1 C30 C35 -60.95(15) . . . . ?
C24 P1 C18 C23 -16.73(15) . . . . ?
C24 P1 C18 C19 164.40(13) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C24 C29 C28 C27 0.6(3) . . . . ?
C7 N2 C15 C14 177.03(14) . . . . ?
C7 N2 C15 C17 -1.5(2) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C7 C12 C11 C10 1.3(3) . . . . ?
C30 P1 C24 C25 154.70(13) . . . . ?
C30 P1 C24 C29 -23.50(17) . . . . ?
C30 P1 C18 C23 91.26(15) . . . . ?
C30 P1 C18 C19 -87.61(14) . . . . ?
C30 C31 C32 C33 0.4(3) . . . . ?
C30 C35 C34 C33 0.3(3) . . . . ?
C31 C30 C35 C34 0.4(3) . . . . ?
C31 C32 C33 F3 -179.30(16) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C8 C7 C12 C11 0.7(2) . . . . ?
C8 C9 C10 C11 1.5(3) . . . . ?
C15 N2 C7 C8 74.9(2) . . . . ?
C15 N2 C7 C12 -111.57(18) . . . . ?
C15 C14 C13 N1 5.6(3) . . . . ?
C15 C14 C13 C16 -171.17(16) . . . . ?
C1 N1 C13 C14 179.88(15) . . . . ?
C1 N1 C13 C16 -3.5(2) . . . . ?
C1 C6 C5 C4 1.1(3) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C13 N1 C1 C6 113.97(18) . . . . ?
C13 N1 C1 C2 -73.2(2) . . . . ?
C13 C14 C15 N2 -1.1(3) . . . . ?
C13 C14 C15 C17 177.49(16) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C6 C5 C4 C3 -0.4(3) . . . . ?
C12 C7 C8 C9 -1.5(2) . . . . ?
C12 C11 C10 C9 -2.4(3) . . . . ?
C21 C20 C19 C18 0.9(3) . . . . ?
C25 C24 C29 C28 -0.6(3) . . . . ?
C23 C18 C19 C20 -2.0(2) . . . . ?
C18 P1 C24 C25 -98.25(14) . . . . ?
C18 P1 C24 C29 83.55(16) . . . . ?
C18 P1 C30 C31 15.09(15) . . . . ?
C18 P1 C30 C35 -169.57(14) . . . . ?
C18 C23 C22 C21 0.9(2) . . . . ?
C22 C21 C20 C19 1.2(3) . . . . ?
C22 C23 C18 P1 -177.79(13) . . . . ?
C22 C23 C18 C19 1.1(2) . . . . ?
C35 C30 C31 C32 -0.8(2) . . . . ?
C5 C4 C3 C2 -0.6(3) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C29 C24 C25 C26 0.2(3) . . . . ?
C20 C21 C22 C23 -2.1(3) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C28 C27 C26 C25 -0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cu6
_database_code_depnum_ccdc_archive 'CCDC 2382415'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-11-11 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         'C35 H26 Cu F6 N2 P'
_chemical_formula_sum            'C35 H26 Cu F6 N2 P'
_chemical_formula_weight         683.09

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

_space_group_crystal_system      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                   8.8151(15)
_cell_length_b                   12.675(2)
_cell_length_c                   14.113(2)
_cell_angle_alpha                98.290(2)
_cell_angle_beta                 108.137(2)
_cell_angle_gamma                92.018(2)
_cell_volume                     1477.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.58

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.390
_exptl_absorpt_coefficient_mu    0.861
_shelx_estimated_absorpt_T_min   0.698
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6088
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(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            21107
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.539
_diffrn_reflns_theta_max         27.594
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6845
_reflns_number_gt                6277
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0398P)²+0.6812P] 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         6845
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.65276(2) 0.71044(2) 0.19490(2) 0.01398(6) Uani 1 1 d . . . . .
P1 P 0.56935(5) 0.81326(3) 0.30410(3) 0.01401(8) Uani 1 1 d . . . . .
F1 F 0.82599(12) 0.34099(7) 0.15736(8) 0.0252(2) Uani 1 1 d . . . . .
F2 F 0.67550(13) 0.32748(7) 0.00260(7) 0.0241(2) Uani 1 1 d . . . . .
F3 F 0.56869(12) 0.33304(7) 0.11990(7) 0.0228(2) Uani 1 1 d . . . . .
F4 F 0.78249(14) 0.72712(9) -0.11330(8) 0.0334(3) Uani 1 1 d . . . . .
F5 F 1.00805(12) 0.71272(9) -0.00113(8) 0.0299(2) Uani 1 1 d . . . . .
F6 F 0.87652(13) 0.57473(8) -0.10409(8) 0.0262(2) Uani 1 1 d . . . . .
N1 N 0.66625(15) 0.55352(10) 0.18497(10) 0.0151(2) Uani 1 1 d . . . . .
N2 N 0.74719(15) 0.72987(10) 0.08791(9) 0.0147(2) Uani 1 1 d . . . . .
C11 C 0.64980(19) 0.50422(11) 0.26677(11) 0.0162(3) Uani 1 1 d . . . . .
C12 C 0.7838(2) 0.47510(12) 0.33788(12) 0.0200(3) Uani 1 1 d . . . . .
H12 H 0.886435 0.483276 0.329919 0.024 Uiso 1 1 calc R U . . .
C13 C 0.7669(2) 0.43388(13) 0.42086(13) 0.0261(4) Uani 1 1 d . . . . .
H13 H 0.858169 0.413758 0.469318 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6173(2) 0.42221(13) 0.43281(14) 0.0288(4) Uani 1 1 d . . . . .
H14 H 0.606070 0.394439 0.489524 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4847(2) 0.45104(13) 0.36209(14) 0.0264(4) Uani 1 1 d . . . . .
H15 H 0.382207 0.442597 0.370222 0.032 Uiso 1 1 calc R U . . .
C16 C 0.4997(2) 0.49225(12) 0.27923(13) 0.0199(3) Uani 1 1 d . . . . .
H16 H 0.407904 0.512263 0.231104 0.024 Uiso 1 1 calc R U . . .
C21 C 0.78897(18) 0.83798(12) 0.07778(11) 0.0159(3) Uani 1 1 d . . . . .
C22 C 0.6780(2) 0.89117(13) 0.01240(12) 0.0213(3) Uani 1 1 d . . . . .
H22 H 0.576843 0.855531 -0.027665 0.026 Uiso 1 1 calc R U . . .
C23 C 0.7153(2) 0.99697(14) 0.00571(14) 0.0261(4) Uani 1 1 d . . . . .
H23 H 0.639839 1.033031 -0.039685 0.031 Uiso 1 1 calc R U . . .
C24 C 0.8618(2) 1.05002(13) 0.06480(14) 0.0257(4) Uani 1 1 d . . . . .
H24 H 0.886580 1.122264 0.060199 0.031 Uiso 1 1 calc R U . . .
C25 C 0.9716(2) 0.99705(13) 0.13054(14) 0.0240(3) Uani 1 1 d . . . . .
H25 H 1.072080 1.033156 0.171109 0.029 Uiso 1 1 calc R U . . .
C26 C 0.93571(19) 0.89117(13) 0.13762(12) 0.0195(3) Uani 1 1 d . . . . .
H26 H 1.011279 0.855356 0.183215 0.023 Uiso 1 1 calc R U . . .
C31 C 0.69929(17) 0.49732(11) 0.10856(11) 0.0144(3) Uani 1 1 d . . . . .
C32 C 0.74572(18) 0.53898(12) 0.03429(11) 0.0155(3) Uani 1 1 d . . . . .
H32 H 0.757706 0.488425 -0.018987 0.019 Uiso 1 1 calc R U . . .
C33 C 0.77655(17) 0.64720(12) 0.02978(11) 0.0146(3) Uani 1 1 d . . . . .
C34 C 0.69199(19) 0.37471(12) 0.09713(12) 0.0170(3) Uani 1 1 d . . . . .
C35 C 0.85964(19) 0.66574(12) -0.04789(12) 0.0185(3) Uani 1 1 d . . . . .
C41 C 0.71483(18) 0.82262(12) 0.43088(11) 0.0168(3) Uani 1 1 d . . . . .
C42 C 0.7999(2) 0.91791(14) 0.48756(13) 0.0237(3) Uani 1 1 d . . . . .
H42 H 0.779990 0.983118 0.461842 0.028 Uiso 1 1 calc R U . . .
C43 C 0.9136(2) 0.91806(16) 0.58154(14) 0.0313(4) Uani 1 1 d . . . . .
H43 H 0.970804 0.983342 0.619747 0.038 Uiso 1 1 calc R U . . .
C44 C 0.9437(2) 0.82368(17) 0.61951(14) 0.0310(4) Uani 1 1 d . . . . .
H44 H 1.021918 0.823959 0.683494 0.037 Uiso 1 1 calc R U . . .
C45 C 0.8590(2) 0.72808(15) 0.56377(13) 0.0279(4) Uani 1 1 d . . . . .
H45 H 0.879154 0.663172 0.589974 0.033 Uiso 1 1 calc R U . . .
C46 C 0.7454(2) 0.72743(13) 0.47020(13) 0.0226(3) Uani 1 1 d . . . . .
H46 H 0.687910 0.662014 0.432521 0.027 Uiso 1 1 calc R U . . .
C51 C 0.38295(18) 0.76800(12) 0.32307(11) 0.0155(3) Uani 1 1 d . . . . .
C52 C 0.26593(19) 0.70240(12) 0.24400(12) 0.0193(3) Uani 1 1 d . . . . .
H52 H 0.285272 0.679836 0.181924 0.023 Uiso 1 1 calc R U . . .
C53 C 0.1215(2) 0.67007(13) 0.25577(14) 0.0246(3) Uani 1 1 d . . . . .
H53 H 0.043706 0.624016 0.202347 0.030 Uiso 1 1 calc R U . . .
C54 C 0.0905(2) 0.70469(14) 0.34508(14) 0.0257(4) Uani 1 1 d . . . . .
H54 H -0.009359 0.683746 0.352258 0.031 Uiso 1 1 calc R U . . .
C55 C 0.2055(2) 0.77005(13) 0.42409(13) 0.0233(3) Uani 1 1 d . . . . .
H55 H 0.184224 0.793948 0.485287 0.028 Uiso 1 1 calc R U . . .
C56 C 0.3519(2) 0.80057(13) 0.41371(12) 0.0199(3) Uani 1 1 d . . . . .
H56 H 0.431284 0.843803 0.468550 0.024 Uiso 1 1 calc R U . . .
C61 C 0.54199(18) 0.95292(11) 0.28888(11) 0.0160(3) Uani 1 1 d . . . . .
C62 C 0.4275(2) 1.01095(13) 0.31797(13) 0.0227(3) Uani 1 1 d . . . . .
H62 H 0.356143 0.976997 0.344933 0.027 Uiso 1 1 calc R U . . .
C63 C 0.4174(2) 1.11791(13) 0.30767(14) 0.0249(4) Uani 1 1 d . . . . .
H63 H 0.339662 1.156866 0.328122 0.030 Uiso 1 1 calc R U . . .
C64 C 0.5199(2) 1.16842(12) 0.26776(12) 0.0205(3) Uani 1 1 d . . . . .
H64 H 0.512598 1.241705 0.260901 0.025 Uiso 1 1 calc R U . . .
C65 C 0.63287(19) 1.11123(13) 0.23796(12) 0.0205(3) Uani 1 1 d . . . . .
H65 H 0.703011 1.145388 0.210289 0.025 Uiso 1 1 calc R U . . .
C66 C 0.64423(19) 1.00401(12) 0.24835(12) 0.0188(3) Uani 1 1 d . . . . .
H66 H 0.722073 0.965377 0.227706 0.023 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.9770(13) . ?
Cu1 N1 1.9840(13) . ?
Cu1 P1 2.1928(5) . ?
P1 C61 1.8291(15) . ?
P1 C51 1.8309(16) . ?
P1 C41 1.8328(16) . ?
F1 C34 1.3475(18) . ?
F2 C34 1.3424(18) . ?
F3 C34 1.3378(17) . ?
F4 C35 1.3318(18) . ?
F5 C35 1.3401(19) . ?
F6 C35 1.3429(18) . ?
N1 C31 1.321(2) . ?
N1 C11 1.4318(18) . ?
N2 C33 1.320(2) . ?
N2 C21 1.4448(18) . ?
C11 C12 1.392(2) . ?
C11 C16 1.394(2) . ?
C12 C13 1.395(2) . ?
C13 C14 1.386(3) . ?
C14 C15 1.380(3) . ?
C15 C16 1.388(2) . ?
C21 C22 1.388(2) . ?
C21 C26 1.391(2) . ?
C22 C23 1.393(2) . ?
C23 C24 1.386(3) . ?
C24 C25 1.384(3) . ?
C25 C26 1.393(2) . ?
C31 C32 1.399(2) . ?
C31 C34 1.536(2) . ?
C32 C33 1.403(2) . ?
C33 C35 1.535(2) . ?
C41 C42 1.395(2) . ?
C41 C46 1.400(2) . ?
C42 C43 1.391(3) . ?
C43 C44 1.381(3) . ?
C44 C45 1.393(3) . ?
C45 C46 1.385(2) . ?
C51 C56 1.398(2) . ?
C51 C52 1.399(2) . ?
C52 C53 1.390(2) . ?
C53 C54 1.385(3) . ?
C54 C55 1.389(3) . ?
C55 C56 1.391(2) . ?
C61 C66 1.395(2) . ?
C61 C62 1.397(2) . ?
C62 C63 1.387(2) . ?
C63 C64 1.387(2) . ?
C64 C65 1.385(2) . ?
C65 C66 1.392(2) . ?

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
N2 Cu1 N1 96.70(5) . . ?
N2 Cu1 P1 136.91(4) . . ?
N1 Cu1 P1 126.26(4) . . ?
C61 P1 C51 103.03(7) . . ?
C61 P1 C41 103.73(7) . . ?
C51 P1 C41 102.25(7) . . ?
C61 P1 Cu1 118.66(5) . . ?
C51 P1 Cu1 117.60(5) . . ?
C41 P1 Cu1 109.55(5) . . ?
C31 N1 C11 120.91(12) . . ?
C31 N1 Cu1 121.14(10) . . ?
C11 N1 Cu1 117.82(10) . . ?
C33 N2 C21 120.79(12) . . ?
C33 N2 Cu1 121.42(10) . . ?
C21 N2 Cu1 117.75(10) . . ?
C12 C11 C16 119.68(14) . . ?
C12 C11 N1 120.61(14) . . ?
C16 C11 N1 119.55(14) . . ?
C11 C12 C13 119.83(16) . . ?
C14 C13 C12 120.19(16) . . ?
C15 C14 C13 119.82(15) . . ?
C14 C15 C16 120.63(16) . . ?
C15 C16 C11 119.84(16) . . ?
C22 C21 C26 119.86(14) . . ?
C22 C21 N2 119.65(14) . . ?
C26 C21 N2 120.37(13) . . ?
C21 C22 C23 119.79(16) . . ?
C24 C23 C22 120.49(16) . . ?
C25 C24 C23 119.55(15) . . ?
C24 C25 C26 120.45(16) . . ?
C21 C26 C25 119.84(15) . . ?
N1 C31 C32 125.98(13) . . ?
N1 C31 C34 119.91(12) . . ?
C32 C31 C34 114.10(13) . . ?
C31 C32 C33 127.19(14) . . ?
N2 C33 C32 126.06(13) . . ?
N2 C33 C35 119.76(13) . . ?
C32 C33 C35 114.11(13) . . ?
F3 C34 F2 105.86(12) . . ?
F3 C34 F1 106.94(12) . . ?
F2 C34 F1 106.28(12) . . ?
F3 C34 C31 112.61(12) . . ?
F2 C34 C31 112.79(12) . . ?
F1 C34 C31 111.89(12) . . ?
F4 C35 F5 107.49(13) . . ?
F4 C35 F6 105.84(13) . . ?
F5 C35 F6 105.97(13) . . ?
F4 C35 C33 113.49(13) . . ?
F5 C35 C33 110.38(13) . . ?
F6 C35 C33 113.20(12) . . ?
C42 C41 C46 118.96(15) . . ?
C42 C41 P1 123.64(12) . . ?
C46 C41 P1 117.35(12) . . ?
C43 C42 C41 120.39(16) . . ?
C44 C43 C42 120.27(17) . . ?
C43 C44 C45 119.85(17) . . ?
C46 C45 C44 120.16(17) . . ?
C45 C46 C41 120.37(16) . . ?
C56 C51 C52 118.92(14) . . ?
C56 C51 P1 121.57(12) . . ?
C52 C51 P1 119.46(12) . . ?
C53 C52 C51 120.34(15) . . ?
C54 C53 C52 120.28(16) . . ?
C53 C54 C55 119.94(15) . . ?
C54 C55 C56 120.06(16) . . ?
C55 C56 C51 120.42(15) . . ?
C66 C61 C62 118.88(14) . . ?
C66 C61 P1 117.67(11) . . ?
C62 C61 P1 123.43(12) . . ?
C63 C62 C61 120.33(15) . . ?
C64 C63 C62 120.54(15) . . ?
C65 C64 C63 119.50(14) . . ?
C64 C65 C66 120.36(15) . . ?
C65 C66 C61 120.39(14) . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.066


####################################################################### 
# 
# 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_Cu3
_database_code_depnum_ccdc_archive 'CCDC 2382412'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2023-07-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H38 Cu N2 O3 P'
_chemical_formula_sum            'C38 H38 Cu N2 O3 P'
_chemical_formula_weight         665.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3887(16)
_cell_length_b                   26.548(4)
_cell_length_c                   11.0375(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.983(2)
_cell_angle_gamma                90
_cell_volume                     3276.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9061
_cell_measurement_temperature    123.20
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1155 before and 0.0367 after correction.
The Ratio of minimum to maximum transmission is 0.8425.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16937
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.821
_diffrn_ambient_temperature      123.20
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5234
_reflns_number_total             5776
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5776
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+1.6905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0712
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C26(H26), C2(H2), C20(H20), C7(H7), C11(H11), C19(H19), C33(H33),
 C23(H23), C34(H34), C29(H29), C27(H27), C8(H8), C37(H37), C10(H10), C9(H9),
 C36(H36), C22(H22), C17(H17), C13(H13), C14(H14), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C31(H31A,H31B,H31C), C5(H5A,H5B,H5C), C24(H24A,H24B,H24C),
 C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.26343(2) 0.31112(2) 0.33453(2) 0.01559(7) Uani 1 1 d . . . . .
P1 P 0.33725(4) 0.38372(2) 0.40274(4) 0.01547(10) Uani 1 1 d . . . . .
O2 O 0.06760(11) 0.49077(5) 0.74044(12) 0.0277(3) Uani 1 1 d . . . . .
O3 O 0.36758(12) 0.53426(5) 0.00641(11) 0.0283(3) Uani 1 1 d . . . . .
O1 O 0.84523(11) 0.35602(5) 0.66144(12) 0.0308(3) Uani 1 1 d . . . . .
N1 N 0.32057(13) 0.24168(5) 0.36637(12) 0.0166(3) Uani 1 1 d . . . . .
N2 N 0.12698(13) 0.29714(5) 0.19973(13) 0.0191(3) Uani 1 1 d . . . . .
C6 C 0.42184(15) 0.22905(6) 0.45952(15) 0.0163(3) Uani 1 1 d . . . . .
C30 C 0.13781(16) 0.40642(6) 0.50009(15) 0.0193(4) Uani 1 1 d . . . . .
H30 H 0.099878 0.383021 0.440060 0.023 Uiso 1 1 calc R U . . .
C32 C 0.34432(15) 0.43207(6) 0.28667(15) 0.0170(3) Uani 1 1 d . . . . .
C18 C 0.49210(15) 0.37959(6) 0.48517(15) 0.0169(3) Uani 1 1 d . . . . .
C26 C 0.31393(16) 0.44935(6) 0.60158(15) 0.0194(4) Uani 1 1 d . . . . .
H26 H 0.397352 0.455626 0.611565 0.023 Uiso 1 1 calc R U . . .
C1 C 0.26724(16) 0.20366(6) 0.29811(16) 0.0180(4) Uani 1 1 d . . . . .
C21 C 0.72754(16) 0.36248(7) 0.60862(16) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.16986(16) 0.20862(6) 0.19972(16) 0.0223(4) Uani 1 1 d . . . . .
H2 H 0.142807 0.177987 0.159366 0.027 Uiso 1 1 calc R U . . .
C20 C 0.63286(16) 0.33900(6) 0.64879(16) 0.0203(4) Uani 1 1 d . . . . .
H20 H 0.647480 0.317525 0.718913 0.024 Uiso 1 1 calc R U . . .
C7 C 0.40771(16) 0.21779(6) 0.57899(15) 0.0198(4) Uani 1 1 d . . . . .
H7 H 0.331002 0.220479 0.600376 0.024 Uiso 1 1 calc R U . . .
C35 C 0.36020(16) 0.50303(6) 0.10282(16) 0.0213(4) Uani 1 1 d . . . . .
C11 C 0.53648(17) 0.22668(7) 0.43238(16) 0.0233(4) Uani 1 1 d . . . . .
H11 H 0.547903 0.234405 0.351387 0.028 Uiso 1 1 calc R U . . .
C4 C 0.31284(17) 0.15038(6) 0.32418(16) 0.0238(4) Uani 1 1 d . . . . .
H4A H 0.389602 0.146534 0.297410 0.036 Uiso 1 1 calc R U . . .
H4B H 0.254818 0.126524 0.279075 0.036 Uiso 1 1 calc R U . . .
H4C H 0.323597 0.143641 0.412902 0.036 Uiso 1 1 calc R U . . .
C19 C 0.51691(16) 0.34709(6) 0.58594(15) 0.0195(4) Uani 1 1 d . . . . .
H19 H 0.452794 0.330049 0.612207 0.023 Uiso 1 1 calc R U . . .
C33 C 0.35764(16) 0.48308(6) 0.31420(16) 0.0198(4) Uani 1 1 d . . . . .
H33 H 0.361402 0.493882 0.396905 0.024 Uiso 1 1 calc R U . . .
C25 C 0.25937(15) 0.41521(6) 0.51107(15) 0.0163(3) Uani 1 1 d . . . . .
C3 C 0.10605(16) 0.25164(7) 0.15140(16) 0.0213(4) Uani 1 1 d . . . . .
C23 C 0.58807(16) 0.40340(7) 0.44756(17) 0.0245(4) Uani 1 1 d . . . . .
H23 H 0.573382 0.425776 0.379169 0.029 Uiso 1 1 calc R U . . .
C34 C 0.36558(16) 0.51867(6) 0.22385(16) 0.0216(4) Uani 1 1 d . . . . .
H34 H 0.374607 0.553364 0.244634 0.026 Uiso 1 1 calc R U . . .
C28 C 0.12541(16) 0.46502(6) 0.66250(16) 0.0200(4) Uani 1 1 d . . . . .
C12 C 0.05705(16) 0.33845(6) 0.14300(16) 0.0217(4) Uani 1 1 d . . . . .
C29 C 0.06961(16) 0.43086(6) 0.57439(16) 0.0212(4) Uani 1 1 d . . . . .
H29 H -0.013645 0.424317 0.565072 0.025 Uiso 1 1 calc R U . . .
C27 C 0.24798(16) 0.47397(6) 0.67635(16) 0.0205(4) Uani 1 1 d . . . . .
H27 H 0.286094 0.497005 0.737215 0.025 Uiso 1 1 calc R U . . .
C8 C 0.50531(18) 0.20261(7) 0.66733(16) 0.0238(4) Uani 1 1 d . . . . .
H8 H 0.493835 0.193523 0.747515 0.029 Uiso 1 1 calc R U . . .
C37 C 0.33776(18) 0.41746(7) 0.16436(16) 0.0253(4) Uani 1 1 d . . . . .
H37 H 0.328012 0.382835 0.143094 0.030 Uiso 1 1 calc R U . . .
C10 C 0.63414(17) 0.21316(7) 0.52233(18) 0.0271(4) Uani 1 1 d . . . . .
H10 H 0.711886 0.212573 0.502915 0.033 Uiso 1 1 calc R U . . .
C31 C -0.06052(17) 0.48788(7) 0.71951(18) 0.0279(4) Uani 1 1 d . . . . .
H31A H -0.093671 0.498484 0.634856 0.042 Uiso 1 1 calc R U . . .
H31B H -0.090540 0.510056 0.777730 0.042 Uiso 1 1 calc R U . . .
H31C H -0.084824 0.453112 0.731635 0.042 Uiso 1 1 calc R U . . .
C9 C 0.61892(17) 0.20055(7) 0.63999(17) 0.0259(4) Uani 1 1 d . . . . .
H9 H 0.685401 0.190632 0.701068 0.031 Uiso 1 1 calc R U . . .
C36 C 0.34518(19) 0.45243(7) 0.07343(17) 0.0279(4) Uani 1 1 d . . . . .
H36 H 0.339955 0.441725 -0.009555 0.034 Uiso 1 1 calc R U . . .
C22 C 0.70443(17) 0.39504(7) 0.50804(18) 0.0286(4) Uani 1 1 d . . . . .
H22 H 0.768738 0.411558 0.480848 0.034 Uiso 1 1 calc R U . . .
C17 C -0.03622(17) 0.35740(7) 0.19485(18) 0.0285(4) Uani 1 1 d . . . . .
H17 H -0.056708 0.341431 0.264999 0.034 Uiso 1 1 calc R U . . .
C5 C 0.01035(19) 0.24342(7) 0.03699(18) 0.0321(5) Uani 1 1 d . . . . .
H5A H -0.059103 0.264630 0.041530 0.048 Uiso 1 1 calc R U . . .
H5B H -0.013872 0.207943 0.032170 0.048 Uiso 1 1 calc R U . . .
H5C H 0.042278 0.252380 -0.036564 0.048 Uiso 1 1 calc R U . . .
C13 C 0.08396(18) 0.36206(8) 0.04004(18) 0.0325(5) Uani 1 1 d . . . . .
H13 H 0.145777 0.348999 0.002178 0.039 Uiso 1 1 calc R U . . .
C24 C 0.87179(19) 0.32128(8) 0.76217(19) 0.0355(5) Uani 1 1 d . . . . .
H24A H 0.836564 0.288410 0.736321 0.053 Uiso 1 1 calc R U . . .
H24B H 0.838307 0.333881 0.831839 0.053 Uiso 1 1 calc R U . . .
H24C H 0.958694 0.317786 0.787285 0.053 Uiso 1 1 calc R U . . .
C38 C 0.3927(2) 0.58602(7) 0.0346(2) 0.0347(5) Uani 1 1 d . . . . .
H38A H 0.405071 0.603691 -0.039929 0.052 Uiso 1 1 calc R U . . .
H38B H 0.465060 0.588707 0.098477 0.052 Uiso 1 1 calc R U . . .
H38C H 0.325191 0.601239 0.064537 0.052 Uiso 1 1 calc R U . . .
C14 C 0.0214(2) 0.40478(8) -0.0087(2) 0.0420(6) Uani 1 1 d . . . . .
H14 H 0.042032 0.421157 -0.078269 0.050 Uiso 1 1 calc R U . . .
C15 C -0.0700(2) 0.42333(8) 0.0433(2) 0.0432(6) Uani 1 1 d . . . . .
H15 H -0.112782 0.452435 0.009785 0.052 Uiso 1 1 calc R U . . .
C16 C -0.0994(2) 0.39960(8) 0.1442(2) 0.0393(5) Uani 1 1 d . . . . .
H16 H -0.163358 0.412148 0.179597 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.1789(5) . ?
Cu1 N1 1.9642(14) . ?
Cu1 N2 1.9711(14) . ?
P1 C32 1.8260(17) . ?
P1 C18 1.8271(18) . ?
P1 C25 1.8218(17) . ?
O2 C28 1.362(2) . ?
O2 C31 1.435(2) . ?
O3 C35 1.364(2) . ?
O3 C38 1.426(2) . ?
O1 C21 1.367(2) . ?
O1 C24 1.432(2) . ?
N1 C6 1.431(2) . ?
N1 C1 1.335(2) . ?
N2 C3 1.324(2) . ?
N2 C12 1.428(2) . ?
C6 C7 1.391(2) . ?
C6 C11 1.396(2) . ?
C30 H30 0.9500 . ?
C30 C25 1.386(2) . ?
C30 C29 1.393(2) . ?
C32 C33 1.390(2) . ?
C32 C37 1.393(2) . ?
C18 C19 1.393(2) . ?
C18 C23 1.393(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.403(2) . ?
C26 C27 1.382(2) . ?
C1 C2 1.403(2) . ?
C1 C4 1.515(2) . ?
C21 C20 1.389(3) . ?
C21 C22 1.392(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.403(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.386(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(3) . ?
C35 C34 1.389(2) . ?
C35 C36 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.390(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C19 H19 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.389(2) . ?
C3 C5 1.518(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.383(3) . ?
C34 H34 0.9500 . ?
C28 C29 1.392(2) . ?
C28 C27 1.395(3) . ?
C12 C17 1.393(3) . ?
C12 C13 1.382(3) . ?
C29 H29 0.9500 . ?
C27 H27 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.385(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C9 H9 0.9500 . ?
C36 H36 0.9500 . ?
C22 H22 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.390(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.392(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.373(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(3) . ?
C16 H16 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 132.49(4) . . ?
N1 Cu1 N2 98.35(6) . . ?
N2 Cu1 P1 128.62(4) . . ?
C32 P1 Cu1 116.42(6) . . ?
C32 P1 C18 102.95(8) . . ?
C18 P1 Cu1 113.04(5) . . ?
C25 P1 Cu1 115.38(6) . . ?
C25 P1 C32 103.30(8) . . ?
C25 P1 C18 104.19(8) . . ?
C28 O2 C31 118.05(14) . . ?
C35 O3 C38 117.08(14) . . ?
C21 O1 C24 117.20(15) . . ?
C6 N1 Cu1 122.86(10) . . ?
C1 N1 Cu1 120.61(12) . . ?
C1 N1 C6 116.50(14) . . ?
C3 N2 Cu1 122.10(12) . . ?
C3 N2 C12 118.79(14) . . ?
C12 N2 Cu1 118.70(11) . . ?
C7 C6 N1 120.57(15) . . ?
C7 C6 C11 118.40(16) . . ?
C11 C6 N1 121.02(15) . . ?
C25 C30 H30 119.0 . . ?
C25 C30 C29 122.00(16) . . ?
C29 C30 H30 119.0 . . ?
C33 C32 P1 123.30(13) . . ?
C33 C32 C37 117.82(15) . . ?
C37 C32 P1 118.88(13) . . ?
C19 C18 P1 117.66(13) . . ?
C23 C18 P1 124.21(13) . . ?
C23 C18 C19 117.88(16) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C27 C26 C25 120.89(16) . . ?
N1 C1 C2 125.00(15) . . ?
N1 C1 C4 119.75(15) . . ?
C2 C1 C4 115.25(15) . . ?
O1 C21 C20 124.42(16) . . ?
O1 C21 C22 116.05(16) . . ?
C20 C21 C22 119.53(16) . . ?
C1 C2 H2 114.9 . . ?
C1 C2 C3 130.28(16) . . ?
C3 C2 H2 114.9 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.60(16) . . ?
C19 C20 H20 120.2 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.36(17) . . ?
C8 C7 H7 119.8 . . ?
O3 C35 C34 124.79(16) . . ?
O3 C35 C36 115.47(16) . . ?
C36 C35 C34 119.74(16) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 C6 120.83(16) . . ?
C10 C11 H11 119.6 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.62(16) . . ?
C20 C19 H19 119.2 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.68(16) . . ?
C34 C33 H33 119.2 . . ?
C30 C25 P1 117.93(13) . . ?
C30 C25 C26 118.05(16) . . ?
C26 C25 P1 123.96(13) . . ?
N2 C3 C2 123.31(16) . . ?
N2 C3 C5 120.79(16) . . ?
C2 C3 C5 115.90(15) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.16(17) . . ?
C22 C23 H23 119.4 . . ?
C35 C34 C33 119.35(16) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
O2 C28 C29 123.84(16) . . ?
O2 C28 C27 116.04(16) . . ?
C29 C28 C27 120.11(16) . . ?
C17 C12 N2 120.16(16) . . ?
C13 C12 N2 121.08(17) . . ?
C13 C12 C17 118.67(17) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 C30 118.91(16) . . ?
C28 C29 H29 120.5 . . ?
C26 C27 C28 120.03(16) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.91(17) . . ?
C9 C8 H8 119.5 . . ?
C32 C37 H37 119.4 . . ?
C36 C37 C32 121.17(16) . . ?
C36 C37 H37 119.4 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.45(18) . . ?
C9 C10 H10 119.8 . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
O2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.97(17) . . ?
C10 C9 H9 120.5 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.23(17) . . ?
C37 C36 H36 119.9 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.18(17) . . ?
C23 C22 H22 119.9 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(2) . . ?
C14 C13 H13 119.7 . . ?
O1 C24 H24A 109.5 . . ?
O1 C24 H24B 109.5 . . ?
O1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(2) . . ?
C16 C15 H15 120.2 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C32 C33 162.04(13) . . . . ?
Cu1 P1 C32 C37 -18.88(16) . . . . ?
Cu1 P1 C18 C19 -56.70(14) . . . . ?
Cu1 P1 C18 C23 117.51(14) . . . . ?
Cu1 P1 C25 C30 -29.76(15) . . . . ?
Cu1 P1 C25 C26 152.95(12) . . . . ?
Cu1 N1 C6 C7 90.10(17) . . . . ?
Cu1 N1 C6 C11 -91.28(17) . . . . ?
Cu1 N1 C1 C2 0.7(2) . . . . ?
Cu1 N1 C1 C4 179.95(12) . . . . ?
Cu1 N2 C3 C2 7.2(2) . . . . ?
Cu1 N2 C3 C5 -171.93(13) . . . . ?
Cu1 N2 C12 C17 -85.00(18) . . . . ?
Cu1 N2 C12 C13 91.60(18) . . . . ?
P1 C32 C33 C34 178.40(13) . . . . ?
P1 C32 C37 C36 -178.64(15) . . . . ?
P1 C18 C19 C20 175.61(13) . . . . ?
P1 C18 C23 C22 -174.09(15) . . . . ?
O2 C28 C29 C30 -179.60(16) . . . . ?
O2 C28 C27 C26 179.75(15) . . . . ?
O3 C35 C34 C33 -179.65(17) . . . . ?
O3 C35 C36 C37 179.40(17) . . . . ?
O1 C21 C20 C19 -178.04(16) . . . . ?
O1 C21 C22 C23 179.14(17) . . . . ?
N1 C6 C7 C8 176.14(15) . . . . ?
N1 C6 C11 C10 -178.36(16) . . . . ?
N1 C1 C2 C3 -1.0(3) . . . . ?
N2 C12 C17 C16 175.89(17) . . . . ?
N2 C12 C13 C14 -174.81(18) . . . . ?
C6 N1 C1 C2 -177.52(16) . . . . ?
C6 N1 C1 C4 1.7(2) . . . . ?
C6 C7 C8 C9 2.9(3) . . . . ?
C6 C11 C10 C9 1.6(3) . . . . ?
C32 P1 C18 C19 176.86(13) . . . . ?
C32 P1 C18 C23 -8.93(17) . . . . ?
C32 P1 C25 C30 98.42(14) . . . . ?
C32 P1 C25 C26 -78.87(15) . . . . ?
C32 C33 C34 C35 0.0(3) . . . . ?
C32 C37 C36 C35 0.4(3) . . . . ?
C18 P1 C32 C33 -73.72(16) . . . . ?
C18 P1 C32 C37 105.36(15) . . . . ?
C18 P1 C25 C30 -154.28(13) . . . . ?
C18 P1 C25 C26 28.43(16) . . . . ?
C18 C23 C22 C21 -0.2(3) . . . . ?
C1 N1 C6 C7 -91.72(19) . . . . ?
C1 N1 C6 C11 86.9(2) . . . . ?
C1 C2 C3 N2 -3.6(3) . . . . ?
C1 C2 C3 C5 175.60(18) . . . . ?
C21 C20 C19 C18 -2.1(3) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C7 C6 C11 C10 0.3(3) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C11 C6 C7 C8 -2.5(2) . . . . ?
C11 C10 C9 C8 -1.3(3) . . . . ?
C4 C1 C2 C3 179.75(18) . . . . ?
C19 C18 C23 C22 0.1(3) . . . . ?
C33 C32 C37 C36 0.5(3) . . . . ?
C25 P1 C32 C33 34.51(17) . . . . ?
C25 P1 C32 C37 -146.41(15) . . . . ?
C25 P1 C18 C19 69.30(14) . . . . ?
C25 P1 C18 C23 -116.48(15) . . . . ?
C25 C30 C29 C28 -0.2(3) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C3 N2 C12 C17 102.2(2) . . . . ?
C3 N2 C12 C13 -81.2(2) . . . . ?
C23 C18 C19 C20 1.0(2) . . . . ?
C34 C35 C36 C37 -1.2(3) . . . . ?
C12 N2 C3 C2 179.78(16) . . . . ?
C12 N2 C3 C5 0.6(3) . . . . ?
C12 C17 C16 C15 -0.6(3) . . . . ?
C12 C13 C14 C15 -1.6(3) . . . . ?
C29 C30 C25 P1 -176.52(13) . . . . ?
C29 C30 C25 C26 0.9(2) . . . . ?
C29 C28 C27 C26 0.7(3) . . . . ?
C27 C26 C25 P1 176.43(13) . . . . ?
C27 C26 C25 C30 -0.9(2) . . . . ?
C27 C28 C29 C30 -0.7(3) . . . . ?
C37 C32 C33 C34 -0.7(3) . . . . ?
C31 O2 C28 C29 -8.9(2) . . . . ?
C31 O2 C28 C27 172.11(15) . . . . ?
C36 C35 C34 C33 1.0(3) . . . . ?
C22 C21 C20 C19 2.0(3) . . . . ?
C17 C12 C13 C14 1.8(3) . . . . ?
C13 C12 C17 C16 -0.8(3) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C24 O1 C21 C20 2.3(3) . . . . ?
C24 O1 C21 C22 -177.73(17) . . . . ?
C38 O3 C35 C34 5.5(3) . . . . ?
C38 O3 C35 C36 -175.09(18) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cu7
_database_code_depnum_ccdc_archive 'CCDC 2382416'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-11-11 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         ?
_chemical_formula_sum            'C39 H40 Cu N2 P'
_chemical_formula_weight         631.24

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5139(14)
_cell_length_b                   20.262(3)
_cell_length_c                   16.342(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.617(2)
_cell_angle_gamma                90
_cell_volume                     3368.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    6134
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.82

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.725
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6629
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      183(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            21049
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.634
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7717
_reflns_number_gt                6142
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0386P)²+0.4856P] 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         7717
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.73702(2) 0.47925(2) 0.22707(2) 0.02938(7) Uani 1 1 d . . . . .
P1 P 0.66392(4) 0.48939(2) 0.33929(3) 0.02875(11) Uani 1 1 d . . . . .
N1 N 0.75754(14) 0.53922(7) 0.13809(9) 0.0307(3) Uani 1 1 d . . . . .
N2 N 0.78875(15) 0.39873(7) 0.17764(10) 0.0349(3) Uani 1 1 d . . . . .
C11 C 0.72502(17) 0.60688(9) 0.14489(11) 0.0307(4) Uani 1 1 d . . . . .
C12 C 0.8240(2) 0.65134(10) 0.18337(12) 0.0407(5) Uani 1 1 d . . . . .
C13 C 0.7903(3) 0.71580(11) 0.19557(14) 0.0530(6) Uani 1 1 d . . . . .
H13 H 0.856761 0.746313 0.221680 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6616(3) 0.73636(10) 0.17037(15) 0.0573(7) Uani 1 1 d . . . . .
H14 H 0.639954 0.780936 0.178820 0.069 Uiso 1 1 calc R U . . .
C15 C 0.5642(2) 0.69264(11) 0.13299(14) 0.0500(6) Uani 1 1 d . . . . .
H15 H 0.475748 0.707439 0.115697 0.060 Uiso 1 1 calc R U . . .
C16 C 0.59325(18) 0.62704(9) 0.12009(12) 0.0362(4) Uani 1 1 d . . . . .
C17 C 0.9627(2) 0.62670(12) 0.21619(16) 0.0608(7) Uani 1 1 d . . . . .
H17A H 1.018963 0.662991 0.243865 0.091 Uiso 1 1 calc R U . . .
H17B H 0.995188 0.609926 0.168996 0.091 Uiso 1 1 calc R U . . .
H17C H 0.964098 0.591151 0.257081 0.091 Uiso 1 1 calc R U . . .
C18 C 0.48659(19) 0.57798(11) 0.08304(15) 0.0518(5) Uani 1 1 d . . . . .
H18A H 0.401111 0.600281 0.069592 0.078 Uiso 1 1 calc R U . . .
H18B H 0.486797 0.542699 0.124090 0.078 Uiso 1 1 calc R U . . .
H18C H 0.502467 0.559047 0.031324 0.078 Uiso 1 1 calc R U . . .
C21 C 0.77448(19) 0.33757(9) 0.21784(13) 0.0374(4) Uani 1 1 d . . . . .
C22 C 0.86939(19) 0.31863(10) 0.29007(15) 0.0447(5) Uani 1 1 d . . . . .
C23 C 0.8498(2) 0.26133(11) 0.33202(17) 0.0577(6) Uani 1 1 d . . . . .
H23 H 0.913226 0.248345 0.381834 0.069 Uiso 1 1 calc R U . . .
C24 C 0.7394(2) 0.22313(11) 0.30209(19) 0.0601(7) Uani 1 1 d . . . . .
H24 H 0.727745 0.183691 0.330803 0.072 Uiso 1 1 calc R U . . .
C25 C 0.6467(2) 0.24183(10) 0.23132(17) 0.0533(6) Uani 1 1 d . . . . .
H25 H 0.570885 0.215094 0.211566 0.064 Uiso 1 1 calc R U . . .
C26 C 0.6605(2) 0.29933(9) 0.18722(14) 0.0422(5) Uani 1 1 d . . . . .
C27 C 0.9914(2) 0.35964(11) 0.32100(17) 0.0594(6) Uani 1 1 d . . . . .
H27A H 1.040223 0.343758 0.376721 0.089 Uiso 1 1 calc R U . . .
H27B H 0.966651 0.405899 0.325330 0.089 Uiso 1 1 calc R U . . .
H27C H 1.046696 0.355970 0.281104 0.089 Uiso 1 1 calc R U . . .
C28 C 0.5575(2) 0.32015(11) 0.11030(15) 0.0557(6) Uani 1 1 d . . . . .
H28A H 0.589026 0.311898 0.059681 0.083 Uiso 1 1 calc R U . . .
H28B H 0.539227 0.367327 0.114094 0.083 Uiso 1 1 calc R U . . .
H28C H 0.476859 0.294853 0.106794 0.083 Uiso 1 1 calc R U . . .
C31 C 0.80320(17) 0.52041(9) 0.07323(12) 0.0347(4) Uani 1 1 d . . . . .
C32 C 0.84464(18) 0.45611(10) 0.06255(13) 0.0392(4) Uani 1 1 d . . . . .
H32 H 0.883458 0.450116 0.016508 0.047 Uiso 1 1 calc R U . . .
C33 C 0.83719(18) 0.39918(9) 0.10999(13) 0.0394(4) Uani 1 1 d . . . . .
C34 C 0.8092(2) 0.56962(11) 0.00433(13) 0.0477(5) Uani 1 1 d . . . . .
H34A H 0.720091 0.584626 -0.023386 0.072 Uiso 1 1 calc R U . . .
H34B H 0.848269 0.548507 -0.037459 0.072 Uiso 1 1 calc R U . . .
H34C H 0.862960 0.607536 0.029346 0.072 Uiso 1 1 calc R U . . .
C35 C 0.8866(3) 0.33558(10) 0.07960(17) 0.0607(7) Uani 1 1 d . . . . .
H35A H 0.941688 0.311870 0.127997 0.091 Uiso 1 1 calc R U . . .
H35B H 0.938498 0.345946 0.039154 0.091 Uiso 1 1 calc R U . . .
H35C H 0.811578 0.307909 0.052054 0.091 Uiso 1 1 calc R U . . .
C41 C 0.68873(16) 0.56647(8) 0.39965(11) 0.0294(4) Uani 1 1 d . . . . .
C42 C 0.70592(18) 0.62441(9) 0.35870(12) 0.0363(4) Uani 1 1 d . . . . .
H42 H 0.706509 0.623283 0.300675 0.044 Uiso 1 1 calc R U . . .
C43 C 0.7223(2) 0.68409(9) 0.40180(13) 0.0420(5) Uani 1 1 d . . . . .
H43 H 0.734878 0.723433 0.373206 0.050 Uiso 1 1 calc R U . . .
C44 C 0.72046(19) 0.68669(10) 0.48544(13) 0.0402(4) Uani 1 1 d . . . . .
H44 H 0.730780 0.727723 0.514498 0.048 Uiso 1 1 calc R U . . .
C45 C 0.70350(19) 0.62927(10) 0.52714(12) 0.0420(5) Uani 1 1 d . . . . .
H45 H 0.702845 0.630839 0.585133 0.050 Uiso 1 1 calc R U . . .
C46 C 0.68750(18) 0.56959(10) 0.48483(12) 0.0380(4) Uani 1 1 d . . . . .
H46 H 0.675569 0.530391 0.513907 0.046 Uiso 1 1 calc R U . . .
C51 C 0.48533(17) 0.48112(8) 0.30672(11) 0.0314(4) Uani 1 1 d . . . . .
C52 C 0.40002(19) 0.52946(10) 0.32222(14) 0.0448(5) Uani 1 1 d . . . . .
H52 H 0.434163 0.566828 0.355702 0.054 Uiso 1 1 calc R U . . .
C53 C 0.2655(2) 0.52323(12) 0.28898(16) 0.0569(6) Uani 1 1 d . . . . .
H53 H 0.208229 0.556683 0.299448 0.068 Uiso 1 1 calc R U . . .
C54 C 0.2140(2) 0.46921(12) 0.24106(15) 0.0532(6) Uani 1 1 d . . . . .
H54 H 0.121762 0.465475 0.218182 0.064 Uiso 1 1 calc R U . . .
C55 C 0.2974(2) 0.42036(11) 0.22640(13) 0.0481(5) Uani 1 1 d . . . . .
H55 H 0.262249 0.382556 0.194153 0.058 Uiso 1 1 calc R U . . .
C56 C 0.43186(19) 0.42637(10) 0.25858(12) 0.0394(4) Uani 1 1 d . . . . .
H56 H 0.488434 0.392753 0.247712 0.047 Uiso 1 1 calc R U . . .
C61 C 0.71789(18) 0.42888(9) 0.42449(12) 0.0355(4) Uani 1 1 d . . . . .
C62 C 0.8506(2) 0.42789(11) 0.46620(15) 0.0526(5) Uani 1 1 d . . . . .
H62 H 0.909869 0.456708 0.448592 0.063 Uiso 1 1 calc R U . . .
C63 C 0.8970(3) 0.38518(13) 0.53323(16) 0.0672(7) Uani 1 1 d . . . . .
H63 H 0.987838 0.384922 0.561467 0.081 Uiso 1 1 calc R U . . .
C64 C 0.8120(3) 0.34307(11) 0.55913(16) 0.0686(8) Uani 1 1 d . . . . .
H64 H 0.843770 0.313966 0.605342 0.082 Uiso 1 1 calc R U . . .
C65 C 0.6819(3) 0.34346(11) 0.51797(15) 0.0651(7) Uani 1 1 d . . . . .
H65 H 0.623460 0.314231 0.535693 0.078 Uiso 1 1 calc R U . . .
C66 C 0.6335(2) 0.38592(10) 0.45051(13) 0.0460(5) Uani 1 1 d . . . . .
H66 H 0.542627 0.385462 0.422317 0.055 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.9483(14) . ?
Cu1 N2 1.9575(15) . ?
Cu1 P1 2.1695(5) . ?
P1 C51 1.8255(18) . ?
P1 C41 1.8304(18) . ?
P1 C61 1.8344(19) . ?
N1 C31 1.325(2) . ?
N1 C11 1.424(2) . ?
N2 C33 1.329(2) . ?
N2 C21 1.428(2) . ?
C11 C12 1.400(3) . ?
C11 C16 1.403(2) . ?
C12 C13 1.381(3) . ?
C12 C17 1.506(3) . ?
C13 C14 1.375(3) . ?
C14 C15 1.375(3) . ?
C15 C16 1.392(3) . ?
C16 C18 1.507(3) . ?
C21 C22 1.393(3) . ?
C21 C26 1.409(3) . ?
C22 C23 1.390(3) . ?
C22 C27 1.504(3) . ?
C23 C24 1.379(3) . ?
C24 C25 1.365(4) . ?
C25 C26 1.397(3) . ?
C26 C28 1.498(3) . ?
C31 C32 1.399(3) . ?
C31 C34 1.517(3) . ?
C32 C33 1.403(3) . ?
C33 C35 1.519(3) . ?
C41 C42 1.385(2) . ?
C41 C46 1.397(3) . ?
C42 C43 1.388(3) . ?
C43 C44 1.373(3) . ?
C44 C45 1.383(3) . ?
C45 C46 1.382(3) . ?
C51 C52 1.394(3) . ?
C51 C56 1.394(2) . ?
C52 C53 1.387(3) . ?
C53 C54 1.375(3) . ?
C54 C55 1.383(3) . ?
C55 C56 1.384(3) . ?
C61 C66 1.385(3) . ?
C61 C62 1.390(3) . ?
C62 C63 1.385(3) . ?
C63 C64 1.377(4) . ?
C64 C65 1.363(4) . ?
C65 C66 1.390(3) . ?

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 N2 96.72(6) . . ?
N1 Cu1 P1 134.53(4) . . ?
N2 Cu1 P1 128.49(5) . . ?
C51 P1 C41 103.39(8) . . ?
C51 P1 C61 104.98(8) . . ?
C41 P1 C61 100.75(8) . . ?
C51 P1 Cu1 107.61(6) . . ?
C41 P1 Cu1 120.24(6) . . ?
C61 P1 Cu1 118.07(6) . . ?
C31 N1 C11 118.80(15) . . ?
C31 N1 Cu1 123.25(12) . . ?
C11 N1 Cu1 117.92(11) . . ?
C33 N2 C21 119.70(15) . . ?
C33 N2 Cu1 122.85(13) . . ?
C21 N2 Cu1 117.44(11) . . ?
C12 C11 C16 120.69(17) . . ?
C12 C11 N1 119.25(16) . . ?
C16 C11 N1 119.80(15) . . ?
C13 C12 C11 118.99(19) . . ?
C13 C12 C17 121.52(19) . . ?
C11 C12 C17 119.33(19) . . ?
C14 C13 C12 120.8(2) . . ?
C15 C14 C13 120.2(2) . . ?
C14 C15 C16 121.0(2) . . ?
C15 C16 C11 118.22(18) . . ?
C15 C16 C18 121.44(18) . . ?
C11 C16 C18 120.31(17) . . ?
C22 C21 C26 120.85(18) . . ?
C22 C21 N2 119.52(17) . . ?
C26 C21 N2 119.51(18) . . ?
C23 C22 C21 119.0(2) . . ?
C23 C22 C27 121.0(2) . . ?
C21 C22 C27 120.01(19) . . ?
C24 C23 C22 120.7(2) . . ?
C25 C24 C23 120.2(2) . . ?
C24 C25 C26 121.6(2) . . ?
C25 C26 C21 117.7(2) . . ?
C25 C26 C28 121.36(19) . . ?
C21 C26 C28 120.89(19) . . ?
N1 C31 C32 123.70(17) . . ?
N1 C31 C34 119.71(17) . . ?
C32 C31 C34 116.57(16) . . ?
C31 C32 C33 129.38(17) . . ?
N2 C33 C32 123.49(17) . . ?
N2 C33 C35 120.05(18) . . ?
C32 C33 C35 116.46(17) . . ?
C42 C41 C46 118.56(16) . . ?
C42 C41 P1 118.75(14) . . ?
C46 C41 P1 122.67(14) . . ?
C41 C42 C43 120.50(18) . . ?
C44 C43 C42 120.50(18) . . ?
C43 C44 C45 119.63(18) . . ?
C46 C45 C44 120.29(18) . . ?
C45 C46 C41 120.51(18) . . ?
C52 C51 C56 118.39(18) . . ?
C52 C51 P1 122.98(14) . . ?
C56 C51 P1 118.44(14) . . ?
C53 C52 C51 120.3(2) . . ?
C54 C53 C52 120.8(2) . . ?
C53 C54 C55 119.5(2) . . ?
C54 C55 C56 120.2(2) . . ?
C55 C56 C51 120.82(19) . . ?
C66 C61 C62 118.84(19) . . ?
C66 C61 P1 123.63(15) . . ?
C62 C61 P1 117.51(15) . . ?
C63 C62 C61 120.4(2) . . ?
C64 C63 C62 120.3(2) . . ?
C65 C64 C63 119.5(2) . . ?
C64 C65 C66 121.1(2) . . ?
C61 C66 C65 119.8(2) . . ?

_refine_diff_density_max         0.251
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.049


####################################################################### 
# 
# 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_Cu4
_database_code_depnum_ccdc_archive 'CCDC 2382413'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-11-11 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         ?
_chemical_formula_sum            'C35 H44 Cu N2 P'
_chemical_formula_weight         587.23

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'

_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                   11.642(2)
_cell_length_b                   14.434(3)
_cell_length_c                   21.728(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3651.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.37

_exptl_crystal_description       Rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.664
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8592
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(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            21094
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.694
_diffrn_reflns_theta_max         26.399
_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 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7444
_reflns_number_gt                7075
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.994

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0223P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2985 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.008(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7444
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0509
_refine_ls_wR_factor_gt          0.0504
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.40184(2) 0.79442(2) 0.34968(2) 0.01286(6) Uani 1 1 d . . . . .
P1 P 0.51358(4) 0.68032(3) 0.38022(2) 0.01217(11) Uani 1 1 d . . . . .
N1 N 0.41021(15) 0.92675(10) 0.37217(7) 0.0144(3) Uani 1 1 d . . . . .
N2 N 0.27513(13) 0.79797(11) 0.29005(7) 0.0138(3) Uani 1 1 d . . . . .
C11 C 0.48171(18) 0.96454(12) 0.42236(9) 0.0155(4) Uani 1 1 d . . . . .
H11 H 0.497921 1.030960 0.412587 0.019 Uiso 1 1 calc R U . . .
C12 C 0.41600(19) 0.96171(14) 0.48328(9) 0.0199(5) Uani 1 1 d . . . . .
H12A H 0.342138 0.994961 0.478594 0.024 Uiso 1 1 calc R U . . .
H12B H 0.398823 0.896561 0.494138 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4858(2) 1.00637(15) 0.53497(10) 0.0270(5) Uani 1 1 d . . . . .
H13A H 0.496921 1.072995 0.525946 0.032 Uiso 1 1 calc R U . . .
H13B H 0.443028 1.001176 0.574208 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6025(2) 0.95939(16) 0.54155(10) 0.0304(5) Uani 1 1 d . . . . .
H14A H 0.648402 0.992106 0.573155 0.037 Uiso 1 1 calc R U . . .
H14B H 0.591591 0.894610 0.555315 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6669(2) 0.96024(15) 0.48067(10) 0.0245(5) Uani 1 1 d . . . . .
H15A H 0.740244 0.926303 0.485413 0.029 Uiso 1 1 calc R U . . .
H15B H 0.685094 1.024998 0.469274 0.029 Uiso 1 1 calc R U . . .
C16 C 0.59603(19) 0.91534(13) 0.42903(9) 0.0179(4) Uani 1 1 d . . . . .
H16A H 0.638944 0.918977 0.389769 0.021 Uiso 1 1 calc R U . . .
H16B H 0.582831 0.849157 0.438658 0.021 Uiso 1 1 calc R U . . .
C21 C 0.23733(18) 0.71301(13) 0.25813(9) 0.0165(4) Uani 1 1 d . . . . .
H21 H 0.174603 0.730070 0.228808 0.020 Uiso 1 1 calc R U . . .
C22 C 0.3361(2) 0.67174(15) 0.22125(11) 0.0261(5) Uani 1 1 d . . . . .
H22A H 0.399442 0.654457 0.249422 0.031 Uiso 1 1 calc R U . . .
H22B H 0.365721 0.718450 0.191890 0.031 Uiso 1 1 calc R U . . .
C23 C 0.2956(2) 0.58590(16) 0.18594(12) 0.0369(6) Uani 1 1 d . . . . .
H23A H 0.239049 0.604874 0.154319 0.044 Uiso 1 1 calc R U . . .
H23B H 0.361926 0.557557 0.164550 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2410(2) 0.51439(14) 0.22812(12) 0.0302(6) Uani 1 1 d . . . . .
H24A H 0.301148 0.487080 0.254744 0.036 Uiso 1 1 calc R U . . .
H24B H 0.207936 0.463958 0.202841 0.036 Uiso 1 1 calc R U . . .
C25 C 0.1469(2) 0.55568(14) 0.26853(11) 0.0235(5) Uani 1 1 d . . . . .
H25A H 0.120822 0.508607 0.298572 0.028 Uiso 1 1 calc R U . . .
H25B H 0.080428 0.572956 0.242544 0.028 Uiso 1 1 calc R U . . .
C26 C 0.19014(19) 0.64172(13) 0.30319(10) 0.0203(5) Uani 1 1 d . . . . .
H26A H 0.126198 0.669333 0.326977 0.024 Uiso 1 1 calc R U . . .
H26B H 0.251151 0.623444 0.332512 0.024 Uiso 1 1 calc R U . . .
C31 C 0.34200(17) 0.98744(12) 0.34307(9) 0.0151(4) Uani 1 1 d . . . . .
C32 C 0.25653(18) 0.96393(13) 0.30046(9) 0.0161(4) Uani 1 1 d . . . . .
H32 H 0.212851 1.014894 0.285712 0.019 Uiso 1 1 calc R U . . .
C33 C 0.22448(18) 0.87761(13) 0.27582(9) 0.0154(4) Uani 1 1 d . . . . .
C34 C 0.35334(19) 1.09208(12) 0.35408(11) 0.0219(5) Uani 1 1 d . . . . .
H34A H 0.338418 1.105777 0.397522 0.033 Uiso 1 1 calc R U . . .
H34B H 0.297617 1.125133 0.328375 0.033 Uiso 1 1 calc R U . . .
H34C H 0.431232 1.112142 0.343360 0.033 Uiso 1 1 calc R U . . .
C35 C 0.12466(19) 0.88224(15) 0.23067(11) 0.0258(5) Uani 1 1 d . . . . .
H35A H 0.152032 0.866802 0.189270 0.039 Uiso 1 1 calc R U . . .
H35B H 0.092458 0.944966 0.230615 0.039 Uiso 1 1 calc R U . . .
H35C H 0.065228 0.837920 0.243059 0.039 Uiso 1 1 calc R U . . .
C41 C 0.52743(17) 0.67876(12) 0.46454(9) 0.0139(4) Uani 1 1 d . . . . .
C42 C 0.42709(16) 0.69638(13) 0.49738(9) 0.0162(4) Uani 1 1 d . . . . .
H42 H 0.358409 0.710957 0.475853 0.019 Uiso 1 1 calc R U . . .
C43 C 0.42628(18) 0.69287(14) 0.56147(10) 0.0217(5) Uani 1 1 d . . . . .
H43 H 0.357169 0.704020 0.583509 0.026 Uiso 1 1 calc R U . . .
C44 C 0.5265(2) 0.67310(14) 0.59273(10) 0.0244(5) Uani 1 1 d . . . . .
H44 H 0.526164 0.670148 0.636403 0.029 Uiso 1 1 calc R U . . .
C45 C 0.6276(2) 0.65753(15) 0.56076(11) 0.0250(5) Uani 1 1 d . . . . .
H45 H 0.696756 0.645333 0.582541 0.030 Uiso 1 1 calc R U . . .
C46 C 0.62790(18) 0.65975(14) 0.49682(10) 0.0194(5) Uani 1 1 d . . . . .
H46 H 0.697157 0.648215 0.475009 0.023 Uiso 1 1 calc R U . . .
C51 C 0.65824(16) 0.68887(12) 0.34715(9) 0.0141(4) Uani 1 1 d . . . . .
C52 C 0.67809(19) 0.75922(13) 0.30419(10) 0.0173(5) Uani 1 1 d . . . . .
H52 H 0.619943 0.803847 0.296313 0.021 Uiso 1 1 calc R U . . .
C53 C 0.78144(19) 0.76450(13) 0.27308(10) 0.0209(5) Uani 1 1 d . . . . .
H53 H 0.793310 0.811944 0.243449 0.025 Uiso 1 1 calc R U . . .
C54 C 0.86782(17) 0.70090(14) 0.28491(9) 0.0210(5) Uani 1 1 d . . . . .
H54 H 0.938778 0.704654 0.263467 0.025 Uiso 1 1 calc R U . . .
C55 C 0.85016(19) 0.63171(14) 0.32822(10) 0.0194(5) Uani 1 1 d . . . . .
H55 H 0.910052 0.589169 0.337342 0.023 Uiso 1 1 calc R U . . .
C56 C 0.74550(18) 0.62442(13) 0.35822(10) 0.0164(4) Uani 1 1 d . . . . .
H56 H 0.732950 0.575277 0.386520 0.020 Uiso 1 1 calc R U . . .
C61 C 0.48261(17) 0.55662(12) 0.36503(9) 0.0129(4) Uani 1 1 d . . . . .
C62 C 0.52895(18) 0.51087(13) 0.31421(9) 0.0176(4) Uani 1 1 d . . . . .
H62 H 0.577610 0.543720 0.286728 0.021 Uiso 1 1 calc R U . . .
C63 C 0.50515(19) 0.41833(14) 0.30318(10) 0.0217(5) Uani 1 1 d . . . . .
H63 H 0.538812 0.387917 0.268858 0.026 Uiso 1 1 calc R U . . .
C64 C 0.43248(19) 0.37009(13) 0.34203(11) 0.0239(5) Uani 1 1 d . . . . .
H64 H 0.416559 0.306510 0.334627 0.029 Uiso 1 1 calc R U . . .
C65 C 0.3833(2) 0.41467(14) 0.39152(10) 0.0264(5) Uani 1 1 d . . . . .
H65 H 0.331653 0.382136 0.417580 0.032 Uiso 1 1 calc R U . . .
C66 C 0.4089(2) 0.50735(13) 0.40356(9) 0.0218(5) Uani 1 1 d . . . . .
H66 H 0.375817 0.537115 0.438293 0.026 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.9640(16) . ?
Cu1 N1 1.9741(15) . ?
Cu1 P1 2.2012(6) . ?
P1 C51 1.835(2) . ?
P1 C41 1.839(2) . ?
P1 C61 1.8512(18) . ?
N1 C31 1.341(2) . ?
N1 C11 1.476(2) . ?
N2 C33 1.328(2) . ?
N2 C21 1.476(2) . ?
C11 C16 1.515(3) . ?
C11 C12 1.529(3) . ?
C12 C13 1.529(3) . ?
C13 C14 1.525(4) . ?
C14 C15 1.520(3) . ?
C15 C16 1.536(3) . ?
C21 C26 1.523(3) . ?
C21 C22 1.523(3) . ?
C22 C23 1.532(3) . ?
C23 C24 1.520(3) . ?
C24 C25 1.525(3) . ?
C25 C26 1.537(3) . ?
C31 C32 1.401(3) . ?
C31 C34 1.535(2) . ?
C32 C33 1.406(3) . ?
C33 C35 1.522(3) . ?
C41 C46 1.391(3) . ?
C41 C42 1.392(3) . ?
C42 C43 1.394(3) . ?
C43 C44 1.380(3) . ?
C44 C45 1.385(3) . ?
C45 C46 1.390(3) . ?
C51 C52 1.398(3) . ?
C51 C56 1.398(3) . ?
C52 C53 1.382(3) . ?
C53 C54 1.386(3) . ?
C54 C55 1.388(3) . ?
C55 C56 1.386(3) . ?
C61 C66 1.394(3) . ?
C61 C62 1.395(3) . ?
C62 C63 1.385(3) . ?
C63 C64 1.383(3) . ?
C64 C65 1.378(3) . ?
C65 C66 1.395(3) . ?

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
N2 Cu1 N1 100.09(7) . . ?
N2 Cu1 P1 131.48(5) . . ?
N1 Cu1 P1 128.33(5) . . ?
C51 P1 C41 108.08(9) . . ?
C51 P1 C61 100.01(9) . . ?
C41 P1 C61 100.54(8) . . ?
C51 P1 Cu1 111.96(6) . . ?
C41 P1 Cu1 111.18(6) . . ?
C61 P1 Cu1 123.56(7) . . ?
C31 N1 C11 116.16(15) . . ?
C31 N1 Cu1 119.09(13) . . ?
C11 N1 Cu1 124.62(12) . . ?
C33 N2 C21 118.50(16) . . ?
C33 N2 Cu1 120.63(13) . . ?
C21 N2 Cu1 120.82(12) . . ?
N1 C11 C16 113.13(16) . . ?
N1 C11 C12 110.33(17) . . ?
C16 C11 C12 110.13(17) . . ?
C13 C12 C11 111.03(18) . . ?
C14 C13 C12 110.78(18) . . ?
C15 C14 C13 110.74(18) . . ?
C14 C15 C16 111.56(19) . . ?
C11 C16 C15 110.11(16) . . ?
N2 C21 C26 111.52(16) . . ?
N2 C21 C22 110.30(16) . . ?
C26 C21 C22 110.27(17) . . ?
C21 C22 C23 110.30(19) . . ?
C24 C23 C22 112.1(2) . . ?
C23 C24 C25 112.46(19) . . ?
C24 C25 C26 111.26(19) . . ?
C21 C26 C25 110.43(18) . . ?
N1 C31 C32 125.03(17) . . ?
N1 C31 C34 121.23(18) . . ?
C32 C31 C34 113.73(17) . . ?
C31 C32 C33 130.89(18) . . ?
N2 C33 C32 124.07(19) . . ?
N2 C33 C35 121.79(17) . . ?
C32 C33 C35 114.14(17) . . ?
C46 C41 C42 118.88(18) . . ?
C46 C41 P1 125.33(16) . . ?
C42 C41 P1 115.77(15) . . ?
C41 C42 C43 120.75(18) . . ?
C44 C43 C42 119.57(19) . . ?
C43 C44 C45 120.4(2) . . ?
C44 C45 C46 120.0(2) . . ?
C45 C46 C41 120.4(2) . . ?
C52 C51 C56 118.55(18) . . ?
C52 C51 P1 117.51(14) . . ?
C56 C51 P1 123.68(15) . . ?
C53 C52 C51 120.69(19) . . ?
C52 C53 C54 120.30(19) . . ?
C53 C54 C55 119.68(19) . . ?
C56 C55 C54 120.3(2) . . ?
C55 C56 C51 120.48(18) . . ?
C66 C61 C62 118.15(18) . . ?
C66 C61 P1 120.33(15) . . ?
C62 C61 P1 121.49(15) . . ?
C63 C62 C61 121.07(19) . . ?
C64 C63 C62 120.1(2) . . ?
C65 C64 C63 119.70(19) . . ?
C64 C65 C66 120.3(2) . . ?
C61 C66 C65 120.5(2) . . ?

_refine_diff_density_max         0.254
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.033



####################################################################### 
# 
# 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_Cu8
_database_code_depnum_ccdc_archive 'CCDC 2382417'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-11-11 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         ?
_chemical_formula_sum            'C44 H51 Cu N2 O3.50 P'
_chemical_formula_weight         758.37

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7777(16)
_cell_length_b                   42.541(7)
_cell_length_c                   10.8917(18)
_cell_angle_alpha                90
_cell_angle_beta                 113.821(2)
_cell_angle_gamma                90
_cell_volume                     4144.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3827
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      23.95

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6115
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(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            22454
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8781
_reflns_number_gt                6947
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0316P)²+45.0264P] 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         8781
_refine_ls_number_parameters     496
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.1147
_refine_ls_wR_factor_ref         0.2611
_refine_ls_wR_factor_gt          0.2528
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_restrained_S_all      1.250
_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
P1 P 0.4294(2) 0.34894(4) 0.67002(17) 0.0174(4) Uani 1 1 d . . . . .
Cu1 Cu 0.50160(10) 0.37447(2) 0.53374(8) 0.0183(2) Uani 1 1 d . . . . .
O1 O -0.0035(6) 0.41229(13) 0.8533(5) 0.0301(13) Uani 1 1 d . . . . .
O2 O 0.9644(6) 0.33132(13) 1.1895(5) 0.0254(11) Uani 1 1 d . . . . .
O3 O 0.1947(6) 0.22098(12) 0.4620(5) 0.0282(12) Uani 1 1 d . . . . .
N1 N 0.6463(7) 0.36300(13) 0.4573(6) 0.0192(12) Uani 1 1 d . . . . .
N2 N 0.4665(6) 0.41784(14) 0.4677(6) 0.0204(13) Uani 1 1 d . . . . .
C1 C 0.5308(11) 0.46604(18) 0.3765(9) 0.035(2) Uani 1 1 d . . . . .
H1A H 0.454932 0.467216 0.284248 0.053 Uiso 1 1 calc R U . . .
H1B H 0.624144 0.475445 0.380883 0.053 Uiso 1 1 calc R U . . .
H1C H 0.495755 0.477503 0.436346 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5580(8) 0.43181(16) 0.4201(7) 0.0221(15) Uani 1 1 d . . . . .
C3 C 0.6771(8) 0.41691(17) 0.4045(7) 0.0242(16) Uani 1 1 d . . . . .
H3 H 0.745036 0.430422 0.387798 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7101(8) 0.38490(17) 0.4100(7) 0.0224(15) Uani 1 1 d . . . . .
C5 C 0.8230(8) 0.37477(18) 0.3540(7) 0.0246(15) Uani 1 1 d . . . . .
H5A H 0.897684 0.360929 0.418671 0.037 Uiso 1 1 calc R U . . .
H5B H 0.872620 0.393371 0.338103 0.037 Uiso 1 1 calc R U . . .
H5C H 0.771226 0.363477 0.269359 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3350(8) 0.43424(16) 0.4581(7) 0.0214(15) Uani 1 1 d . . . . .
C12 C 0.3349(8) 0.45116(17) 0.5701(7) 0.0226(15) Uani 1 1 d . . . . .
C13 C 0.2045(9) 0.46589(18) 0.5595(8) 0.0290(17) Uani 1 1 d . . . . .
H13 H 0.203901 0.477536 0.633646 0.035 Uiso 1 1 calc R U . . .
C14 C 0.0759(9) 0.4641(2) 0.4444(9) 0.036(2) Uani 1 1 d . . . . .
H14 H -0.012081 0.474568 0.439192 0.043 Uiso 1 1 calc R U . . .
C15 C 0.0749(10) 0.44690(19) 0.3354(9) 0.0337(18) Uani 1 1 d . . . . .
H15 H -0.014364 0.445670 0.256079 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2014(9) 0.43164(18) 0.3409(8) 0.0281(17) Uani 1 1 d . . . . .
C17 C 0.4769(9) 0.4529(2) 0.6962(8) 0.0327(18) Uani 1 1 d . . . . .
H17A H 0.461442 0.466795 0.761214 0.049 Uiso 1 1 calc R U . . .
H17B H 0.557890 0.461218 0.674363 0.049 Uiso 1 1 calc R U . . .
H17C H 0.503616 0.431828 0.734839 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2014(10) 0.4122(2) 0.2240(8) 0.036(2) Uani 1 1 d . . . . .
H18A H 0.198577 0.389853 0.243953 0.055 Uiso 1 1 calc R U . . .
H18B H 0.292245 0.416749 0.209827 0.055 Uiso 1 1 calc R U . . .
H18C H 0.113399 0.417614 0.142795 0.055 Uiso 1 1 calc R U . . .
C21 C 0.6670(7) 0.33062(16) 0.4306(7) 0.0177(14) Uani 1 1 d . . . . .
C22 C 0.7696(8) 0.31145(17) 0.5290(7) 0.0215(15) Uani 1 1 d . . . . .
C23 C 0.7772(9) 0.27972(18) 0.5010(8) 0.0285(17) Uani 1 1 d . . . . .
H23 H 0.846856 0.266581 0.567493 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6861(9) 0.26696(18) 0.3791(9) 0.0287(17) Uani 1 1 d . . . . .
H24 H 0.693435 0.245301 0.361477 0.034 Uiso 1 1 calc R U . . .
C25 C 0.5841(9) 0.28600(18) 0.2829(8) 0.0279(17) Uani 1 1 d . . . . .
H25 H 0.520710 0.277123 0.199115 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5718(8) 0.31760(17) 0.3053(7) 0.0216(15) Uani 1 1 d . . . . .
C27 C 0.8713(9) 0.3251(2) 0.6632(8) 0.0305(18) Uani 1 1 d . . . . .
H27A H 0.931304 0.308202 0.721387 0.046 Uiso 1 1 calc R U . . .
H27B H 0.810789 0.335099 0.705206 0.046 Uiso 1 1 calc R U . . .
H27C H 0.937604 0.340706 0.649880 0.046 Uiso 1 1 calc R U . . .
C28 C 0.4554(10) 0.3382(2) 0.2027(8) 0.036(2) Uani 1 1 d . . . . .
H28A H 0.504782 0.353293 0.166196 0.054 Uiso 1 1 calc R U . . .
H28B H 0.399028 0.349481 0.245429 0.054 Uiso 1 1 calc R U . . .
H28C H 0.386955 0.325031 0.129829 0.054 Uiso 1 1 calc R U . . .
C31 C 0.2947(8) 0.36759(16) 0.7249(7) 0.0191(14) Uani 1 1 d . . . . .
C32 C 0.3038(8) 0.36505(18) 0.8564(7) 0.0252(16) Uani 1 1 d . . . . .
H32 H 0.381182 0.352714 0.919764 0.030 Uiso 1 1 calc R U . . .
C33 C 0.2042(9) 0.3798(2) 0.8955(8) 0.0328(19) Uani 1 1 d . . . . .
H33 H 0.213280 0.377823 0.985325 0.039 Uiso 1 1 calc R U . . .
C34 C 0.0887(8) 0.39800(17) 0.8039(7) 0.0222(15) Uani 1 1 d . . . . .
C35 C 0.0773(9) 0.40104(17) 0.6733(8) 0.0252(16) Uani 1 1 d . . . . .
H35 H -0.000705 0.413216 0.609740 0.030 Uiso 1 1 calc R U . . .
C36 C 0.1820(8) 0.38598(17) 0.6365(7) 0.0229(15) Uani 1 1 d . . . . .
H36 H 0.175234 0.388514 0.547587 0.027 Uiso 1 1 calc R U . . .
C37 C -0.1211(9) 0.4315(2) 0.7651(9) 0.0352(19) Uani 1 1 d . . . . .
H37A H -0.078846 0.450005 0.739895 0.053 Uiso 1 1 calc R U . . .
H37B H -0.185002 0.438154 0.810244 0.053 Uiso 1 1 calc R U . . .
H37C H -0.180753 0.419455 0.684339 0.053 Uiso 1 1 calc R U . . .
C41 C 0.5884(8) 0.34133(16) 0.8290(6) 0.0182(14) Uani 1 1 d . . . . .
C42 C 0.5986(8) 0.31536(16) 0.9093(7) 0.0201(14) Uani 1 1 d . . . . .
H42 H 0.520774 0.300169 0.881046 0.024 Uiso 1 1 calc R U . . .
C43 C 0.8294(8) 0.35928(18) 0.9937(7) 0.0244(16) Uani 1 1 d . . . . .
H43 H 0.907816 0.374344 1.021708 0.029 Uiso 1 1 calc R U . . .
C44 C 0.8368(8) 0.33318(17) 1.0732(7) 0.0215(15) Uani 1 1 d . . . . .
C45 C 0.7224(8) 0.31124(17) 1.0318(7) 0.0221(15) Uani 1 1 d . . . . .
H45 H 0.727707 0.293426 1.086184 0.027 Uiso 1 1 calc R U . . .
C46 C 0.7055(8) 0.36303(18) 0.8724(7) 0.0245(16) Uani 1 1 d . . . . .
H46 H 0.700739 0.380795 0.817951 0.029 Uiso 1 1 calc R U . . .
C47 C 0.9724(9) 0.30579(19) 1.2795(7) 0.0293(17) Uani 1 1 d . . . . .
H47A H 0.888400 0.307282 1.306532 0.044 Uiso 1 1 calc R U . . .
H47B H 1.066710 0.307058 1.359166 0.044 Uiso 1 1 calc R U . . .
H47C H 0.967415 0.285711 1.233792 0.044 Uiso 1 1 calc R U . . .
C51 C 0.3500(7) 0.31032(16) 0.6127(6) 0.0175(14) Uani 1 1 d . . . . .
C52 C 0.2501(8) 0.29473(17) 0.6545(7) 0.0207(14) Uani 1 1 d . . . . .
H52 H 0.218283 0.304827 0.716173 0.025 Uiso 1 1 calc R U . . .
C53 C 0.1964(8) 0.26491(17) 0.6081(7) 0.0217(15) Uani 1 1 d . . . . .
H53 H 0.130497 0.254657 0.639630 0.026 Uiso 1 1 calc R U . . .
C54 C 0.2390(8) 0.25010(17) 0.5156(7) 0.0205(14) Uani 1 1 d . . . . .
C55 C 0.3379(8) 0.26527(17) 0.4715(7) 0.0233(15) Uani 1 1 d . . . . .
H55 H 0.368319 0.255227 0.408706 0.028 Uiso 1 1 calc R U . . .
C56 C 0.3911(8) 0.29484(17) 0.5192(7) 0.0198(14) Uani 1 1 d . . . . .
H56 H 0.457380 0.304978 0.487820 0.024 Uiso 1 1 calc R U . . .
C57 C 0.1006(10) 0.20390(19) 0.5129(9) 0.0341(19) Uani 1 1 d . . . . .
H57A H 0.150990 0.202322 0.610869 0.051 Uiso 1 1 calc R U . . .
H57B H 0.081521 0.182757 0.473904 0.051 Uiso 1 1 calc R U . . .
H57C H 0.005498 0.215051 0.488543 0.051 Uiso 1 1 calc R U . . .
O1S O 0.7374(19) 0.4721(4) 1.0209(15) 0.071(4) Uani 0.5 1 d D U P A -1
C2S C 0.781(3) 0.5014(5) 1.048(2) 0.069(4) Uani 0.5 1 d D U P A -1
H2S1 H 0.834201 0.504297 1.146451 0.083 Uiso 0.5 1 calc R U P A -1
H2S2 H 0.693433 0.515624 1.015128 0.083 Uiso 0.5 1 calc R U P A -1
C3S C 0.654(3) 0.4649(6) 1.084(2) 0.071(4) Uani 0.5 1 d D U P A -1
H3S1 H 0.572768 0.480608 1.062482 0.085 Uiso 0.5 1 calc R U P A -1
H3S2 H 0.714949 0.465962 1.182290 0.085 Uiso 0.5 1 calc R U P A -1
C4S C 0.586(3) 0.4330(5) 1.0505(18) 0.070(5) Uani 0.5 1 d D U P A -1
H4S1 H 0.524949 0.428895 1.101032 0.104 Uiso 0.5 1 calc R U P A -1
H4S2 H 0.523657 0.431883 0.954100 0.104 Uiso 0.5 1 calc R U P A -1
H4S3 H 0.665916 0.417230 1.073973 0.104 Uiso 0.5 1 calc R U P A -1
C1S C 0.884(3) 0.5086(7) 0.980(3) 0.086(6) Uani 0.5 1 d D U P A -1
H1S1 H 0.918221 0.530388 0.998150 0.128 Uiso 0.5 1 calc R U P A -1
H1S2 H 0.969875 0.494383 1.013307 0.128 Uiso 0.5 1 calc R U P A -1
H1S3 H 0.829686 0.505664 0.882524 0.128 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C51 1.817(7) . ?
P1 C41 1.829(7) . ?
P1 C31 1.832(7) . ?
P1 Cu1 2.1742(19) . ?
Cu1 N2 1.960(6) . ?
Cu1 N1 1.971(6) . ?
O1 C34 1.365(9) . ?
O1 C37 1.421(9) . ?
O2 C44 1.375(8) . ?
O2 C47 1.443(9) . ?
O3 C54 1.364(9) . ?
O3 C57 1.448(9) . ?
N1 C4 1.335(9) . ?
N1 C21 1.439(9) . ?
N2 C2 1.341(9) . ?
N2 C11 1.429(9) . ?
C1 C2 1.521(10) . ?
C2 C3 1.394(10) . ?
C3 C4 1.395(10) . ?
C4 C5 1.523(10) . ?
C11 C16 1.415(10) . ?
C11 C12 1.417(10) . ?
C12 C13 1.383(10) . ?
C12 C17 1.510(11) . ?
C13 C14 1.373(12) . ?
C14 C15 1.391(12) . ?
C15 C16 1.377(12) . ?
C16 C18 1.517(11) . ?
C21 C22 1.397(10) . ?
C21 C26 1.417(10) . ?
C22 C23 1.392(10) . ?
C22 C27 1.512(10) . ?
C23 C24 1.376(12) . ?
C24 C25 1.380(11) . ?
C25 C26 1.380(10) . ?
C26 C28 1.511(10) . ?
C31 C36 1.377(10) . ?
C31 C32 1.403(9) . ?
C32 C33 1.364(10) . ?
C33 C34 1.399(10) . ?
C34 C35 1.387(10) . ?
C35 C36 1.397(10) . ?
C41 C42 1.387(9) . ?
C41 C46 1.397(10) . ?
C42 C45 1.404(10) . ?
C43 C44 1.392(10) . ?
C43 C46 1.395(10) . ?
C44 C45 1.385(10) . ?
C51 C52 1.399(10) . ?
C51 C56 1.401(9) . ?
C52 C53 1.388(10) . ?
C53 C54 1.387(10) . ?
C54 C55 1.399(10) . ?
C55 C56 1.380(10) . ?
O1S C3S 1.30(2) . ?
O1S C2S 1.31(2) . ?
C2S C1S 1.51(3) . ?
C3S C4S 1.49(3) . ?

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
C51 P1 C41 104.3(3) . . ?
C51 P1 C31 103.9(3) . . ?
C41 P1 C31 102.5(3) . . ?
C51 P1 Cu1 115.4(2) . . ?
C41 P1 Cu1 110.4(2) . . ?
C31 P1 Cu1 118.7(2) . . ?
N2 Cu1 N1 97.3(2) . . ?
N2 Cu1 P1 131.60(17) . . ?
N1 Cu1 P1 130.63(18) . . ?
C34 O1 C37 118.2(6) . . ?
C44 O2 C47 116.6(6) . . ?
C54 O3 C57 115.7(6) . . ?
C4 N1 C21 117.6(6) . . ?
C4 N1 Cu1 121.2(5) . . ?
C21 N1 Cu1 120.4(4) . . ?
C2 N2 C11 118.5(6) . . ?
C2 N2 Cu1 120.9(5) . . ?
C11 N2 Cu1 120.4(4) . . ?
N2 C2 C3 124.5(7) . . ?
N2 C2 C1 119.0(6) . . ?
C3 C2 C1 116.5(6) . . ?
C2 C3 C4 128.9(7) . . ?
N1 C4 C3 124.2(7) . . ?
N1 C4 C5 119.0(6) . . ?
C3 C4 C5 116.9(6) . . ?
C16 C11 C12 119.7(7) . . ?
C16 C11 N2 120.2(7) . . ?
C12 C11 N2 119.9(6) . . ?
C13 C12 C11 118.6(7) . . ?
C13 C12 C17 122.1(7) . . ?
C11 C12 C17 119.2(6) . . ?
C14 C13 C12 121.7(8) . . ?
C13 C14 C15 119.8(8) . . ?
C16 C15 C14 121.0(8) . . ?
C15 C16 C11 119.2(7) . . ?
C15 C16 C18 121.7(7) . . ?
C11 C16 C18 119.1(7) . . ?
C22 C21 C26 120.0(6) . . ?
C22 C21 N1 121.3(6) . . ?
C26 C21 N1 118.5(6) . . ?
C23 C22 C21 118.9(7) . . ?
C23 C22 C27 120.7(7) . . ?
C21 C22 C27 120.4(7) . . ?
C24 C23 C22 121.5(7) . . ?
C23 C24 C25 119.3(7) . . ?
C26 C25 C24 121.7(7) . . ?
C25 C26 C21 118.7(7) . . ?
C25 C26 C28 121.8(7) . . ?
C21 C26 C28 119.4(7) . . ?
C36 C31 C32 117.4(6) . . ?
C36 C31 P1 119.7(5) . . ?
C32 C31 P1 122.8(5) . . ?
C33 C32 C31 121.6(7) . . ?
C32 C33 C34 120.3(7) . . ?
O1 C34 C35 124.8(7) . . ?
O1 C34 C33 115.8(6) . . ?
C35 C34 C33 119.4(7) . . ?
C34 C35 C36 119.1(7) . . ?
C31 C36 C35 122.2(6) . . ?
C42 C41 C46 118.2(6) . . ?
C42 C41 P1 123.7(5) . . ?
C46 C41 P1 118.1(5) . . ?
C41 C42 C45 120.9(7) . . ?
C44 C43 C46 119.2(7) . . ?
O2 C44 C45 125.1(7) . . ?
O2 C44 C43 114.7(7) . . ?
C45 C44 C43 120.2(7) . . ?
C44 C45 C42 119.9(7) . . ?
C43 C46 C41 121.7(7) . . ?
C52 C51 C56 117.1(6) . . ?
C52 C51 P1 125.1(5) . . ?
C56 C51 P1 117.8(5) . . ?
C53 C52 C51 121.8(6) . . ?
C54 C53 C52 119.9(6) . . ?
O3 C54 C53 125.9(6) . . ?
O3 C54 C55 114.6(6) . . ?
C53 C54 C55 119.5(6) . . ?
C56 C55 C54 119.9(6) . . ?
C55 C56 C51 121.8(6) . . ?
C3S O1S C2S 109(2) . . ?
O1S C2S C1S 107.5(19) . . ?
O1S C3S C4S 113.1(18) . . ?

_refine_diff_density_max         1.405
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.133


####################################################################### 
# 
# 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_Cu9
_database_code_depnum_ccdc_archive 'CCDC 2382418'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-11-11 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         ?
_chemical_formula_sum            'C47 H56 Cu N2 P'
_chemical_formula_weight         743.44

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'

_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                   23.339(3)
_cell_length_b                   15.8665(19)
_cell_length_c                   24.171(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.832(2)
_cell_angle_gamma                90
_cell_volume                     8308.5(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9739
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      27.39

_exptl_crystal_description       rock
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             3168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.597
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(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            49826
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.530
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18268
_reflns_number_gt                12937
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0373P)²+2.4456P] 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         18268
_refine_ls_number_parameters     939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
P1A P 0.69827(2) 0.84643(3) 0.12548(2) 0.01552(11) Uani 1 1 d . . . . .
Cu1A Cu 0.62817(2) 0.77270(2) 0.14336(2) 0.01389(6) Uani 1 1 d . . . . .
P1 P 0.70323(2) 0.65838(3) 0.63389(2) 0.01512(11) Uani 1 1 d . . . . .
Cu1 Cu 0.63088(2) 0.73171(2) 0.64799(2) 0.01379(6) Uani 1 1 d . . . . .
N1 N 0.59945(7) 0.74090(10) 0.71271(7) 0.0152(3) Uani 1 1 d . . . . .
N2 N 0.57764(7) 0.81825(10) 0.59471(7) 0.0162(3) Uani 1 1 d . . . . .
N1A N 0.60915(7) 0.75980(10) 0.21566(7) 0.0144(3) Uani 1 1 d . . . . .
N2A N 0.56783(7) 0.69016(10) 0.09367(7) 0.0164(3) Uani 1 1 d . . . . .
C1A C 0.55997(9) 0.68957(13) 0.27809(9) 0.0228(5) Uani 1 1 d . . . . .
H1A1 H 0.596784 0.705940 0.312273 0.034 Uiso 1 1 calc R U . . .
H1A2 H 0.549420 0.630914 0.282783 0.034 Uiso 1 1 calc R U . . .
H1A3 H 0.525428 0.726270 0.275928 0.034 Uiso 1 1 calc R U . . .
C2A C 0.57283(8) 0.69824(12) 0.22104(8) 0.0160(4) Uani 1 1 d . . . . .
C3A C 0.54243(8) 0.64019(12) 0.17604(8) 0.0164(4) Uani 1 1 d . . . . .
H3AA H 0.523145 0.594598 0.187832 0.020 Uiso 1 1 calc R U . . .
C4A C 0.53631(8) 0.63961(12) 0.11604(9) 0.0173(4) Uani 1 1 d . . . . .
C5A C 0.48870(10) 0.57850(14) 0.07621(10) 0.0274(5) Uani 1 1 d . . . . .
H5A1 H 0.448135 0.605808 0.060917 0.041 Uiso 1 1 calc R U . . .
H5A2 H 0.486903 0.528423 0.099246 0.041 Uiso 1 1 calc R U . . .
H5A3 H 0.500334 0.561827 0.042767 0.041 Uiso 1 1 calc R U . . .
C11A C 0.62730(9) 0.82372(12) 0.26086(8) 0.0162(4) Uani 1 1 d . . . . .
C12A C 0.58544(9) 0.88959(13) 0.25785(9) 0.0205(4) Uani 1 1 d . . . . .
C13A C 0.60401(10) 0.95230(13) 0.30107(9) 0.0239(5) Uani 1 1 d . . . . .
H13B H 0.576687 0.997593 0.299087 0.029 Uiso 1 1 calc R U . . .
C14A C 0.66113(10) 0.95039(14) 0.34676(9) 0.0256(5) Uani 1 1 d . . . . .
H14B H 0.672446 0.993169 0.376387 0.031 Uiso 1 1 calc R U . . .
C15A C 0.70179(10) 0.88592(13) 0.34920(9) 0.0243(5) Uani 1 1 d . . . . .
H15B H 0.740991 0.884838 0.380867 0.029 Uiso 1 1 calc R U . . .
C16A C 0.68664(9) 0.82237(13) 0.30625(8) 0.0191(4) Uani 1 1 d . . . . .
C21A C 0.55439(9) 0.68691(13) 0.03096(9) 0.0191(4) Uani 1 1 d . . . . .
C22A C 0.59427(9) 0.64079(13) 0.01029(9) 0.0212(4) Uani 1 1 d . . . . .
C23A C 0.58134(10) 0.63943(14) -0.05078(9) 0.0294(5) Uani 1 1 d . . . . .
H23A H 0.607584 0.608540 -0.065443 0.035 Uiso 1 1 calc R U . . .
C24A C 0.53136(11) 0.68183(15) -0.09048(10) 0.0342(6) Uani 1 1 d . . . . .
H24A H 0.522843 0.678964 -0.132051 0.041 Uiso 1 1 calc R U . . .
C25A C 0.49383(11) 0.72839(15) -0.06952(10) 0.0332(6) Uani 1 1 d . . . . .
H25A H 0.459955 0.758374 -0.097033 0.040 Uiso 1 1 calc R U . . .
C26A C 0.50441(10) 0.73250(14) -0.00894(9) 0.0242(5) Uani 1 1 d . . . . .
C31A C 0.76188(9) 0.78200(12) 0.12089(9) 0.0191(4) Uani 1 1 d . . . . .
C32A C 0.78418(10) 0.78919(14) 0.07536(10) 0.0311(5) Uani 1 1 d . . . . .
H32B H 0.764530 0.826166 0.042895 0.037 Uiso 1 1 calc R U . . .
C33A C 0.83538(12) 0.74233(16) 0.07702(12) 0.0429(7) Uani 1 1 d . . . . .
H33B H 0.850221 0.747115 0.045494 0.051 Uiso 1 1 calc R U . . .
C34A C 0.86449(11) 0.68920(16) 0.12416(12) 0.0390(6) Uani 1 1 d . . . . .
H34B H 0.899748 0.658078 0.125488 0.047 Uiso 1 1 calc R U . . .
C35A C 0.84233(10) 0.68121(15) 0.16954(11) 0.0336(6) Uani 1 1 d . . . . .
H35B H 0.862381 0.644558 0.202094 0.040 Uiso 1 1 calc R U . . .
C36A C 0.79101(10) 0.72647(13) 0.16763(10) 0.0257(5) Uani 1 1 d . . . . .
H36B H 0.775430 0.719662 0.198504 0.031 Uiso 1 1 calc R U . . .
C41A C 0.67500(9) 0.90644(12) 0.05590(9) 0.0187(4) Uani 1 1 d . . . . .
C42A C 0.63112(10) 0.87208(14) 0.00483(9) 0.0257(5) Uani 1 1 d . . . . .
H42B H 0.611771 0.820213 0.007087 0.031 Uiso 1 1 calc R U . . .
C43A C 0.61543(10) 0.91328(15) -0.04952(10) 0.0322(5) Uani 1 1 d . . . . .
H43B H 0.585100 0.889762 -0.084236 0.039 Uiso 1 1 calc R U . . .
C44A C 0.64371(10) 0.98817(15) -0.05327(10) 0.0324(6) Uani 1 1 d . . . . .
H44B H 0.633256 1.015777 -0.090613 0.039 Uiso 1 1 calc R U . . .
C45A C 0.68716(10) 1.02301(15) -0.00283(10) 0.0328(6) Uani 1 1 d . . . . .
H45B H 0.706520 1.074739 -0.005395 0.039 Uiso 1 1 calc R U . . .
C46A C 0.70263(10) 0.98251(13) 0.05168(10) 0.0259(5) Uani 1 1 d . . . . .
H46B H 0.732329 1.006972 0.086388 0.031 Uiso 1 1 calc R U . . .
C51A C 0.74091(9) 0.92461(12) 0.18146(9) 0.0186(4) Uani 1 1 d . . . . .
C52A C 0.80382(9) 0.94049(13) 0.19654(9) 0.0257(5) Uani 1 1 d . . . . .
H52B H 0.826145 0.910342 0.177118 0.031 Uiso 1 1 calc R U . . .
C53A C 0.83375(11) 0.99965(14) 0.23945(10) 0.0318(5) Uani 1 1 d . . . . .
H53B H 0.876583 1.009549 0.249462 0.038 Uiso 1 1 calc R U . . .
C54A C 0.80211(11) 1.04462(14) 0.26800(10) 0.0325(6) Uani 1 1 d . . . . .
H54B H 0.822967 1.085325 0.297425 0.039 Uiso 1 1 calc R U . . .
C55A C 0.73969(11) 1.02976(14) 0.25329(10) 0.0310(5) Uani 1 1 d . . . . .
H55B H 0.717615 1.060583 0.272637 0.037 Uiso 1 1 calc R U . . .
C56A C 0.70915(10) 0.96999(13) 0.21036(9) 0.0231(5) Uani 1 1 d . . . . .
H56B H 0.666377 0.960049 0.200688 0.028 Uiso 1 1 calc R U . . .
C61A C 0.52403(12) 0.9600(2) 0.16196(13) 0.0654(10) Uani 1 1 d . . . . .
H61A H 0.533791 1.015428 0.181079 0.098 Uiso 1 1 calc R U . . .
H61B H 0.483567 0.962159 0.129362 0.098 Uiso 1 1 calc R U . . .
H61C H 0.555573 0.944484 0.146077 0.098 Uiso 1 1 calc R U . . .
C62A C 0.52271(10) 0.89474(14) 0.20755(10) 0.0289(5) Uani 1 1 d . . . . .
H62A H 0.514180 0.838693 0.187170 0.035 Uiso 1 1 calc R U . . .
C63A C 0.47024(10) 0.91349(17) 0.22901(12) 0.0416(6) Uani 1 1 d . . . . .
H63A H 0.470601 0.871802 0.259058 0.062 Uiso 1 1 calc R U . . .
H63B H 0.430699 0.910692 0.195204 0.062 Uiso 1 1 calc R U . . .
H63C H 0.475721 0.970024 0.246561 0.062 Uiso 1 1 calc R U . . .
C71A C 0.73773(10) 0.68817(14) 0.35688(10) 0.0319(5) Uani 1 1 d . . . . .
H71A H 0.749801 0.715794 0.395824 0.048 Uiso 1 1 calc R U . . .
H71B H 0.768776 0.645915 0.358025 0.048 Uiso 1 1 calc R U . . .
H71C H 0.697610 0.660615 0.347361 0.048 Uiso 1 1 calc R U . . .
C72A C 0.73303(9) 0.75396(13) 0.30918(9) 0.0227(5) Uani 1 1 d . . . . .
H72A H 0.718034 0.724450 0.269800 0.027 Uiso 1 1 calc R U . . .
C73A C 0.79694(10) 0.78988(15) 0.31912(10) 0.0304(5) Uani 1 1 d . . . . .
H73A H 0.793250 0.833304 0.289154 0.046 Uiso 1 1 calc R U . . .
H73B H 0.823901 0.744585 0.315561 0.046 Uiso 1 1 calc R U . . .
H73C H 0.814593 0.814777 0.359026 0.046 Uiso 1 1 calc R U . . .
C81A C 0.70233(11) 0.58620(18) 0.03027(12) 0.0458(7) Uani 1 1 d . . . . .
H81A H 0.690710 0.544289 -0.001803 0.069 Uiso 1 1 calc R U . . .
H81B H 0.740010 0.567836 0.062721 0.069 Uiso 1 1 calc R U . . .
H81C H 0.709729 0.640587 0.014883 0.069 Uiso 1 1 calc R U . . .
C82A C 0.65011(10) 0.59541(14) 0.05370(10) 0.0266(5) Uani 1 1 d . . . . .
H82A H 0.666309 0.630604 0.090615 0.032 Uiso 1 1 calc R U . . .
C83A C 0.63398(11) 0.50894(15) 0.07199(11) 0.0374(6) Uani 1 1 d . . . . .
H83A H 0.602790 0.515581 0.089823 0.056 Uiso 1 1 calc R U . . .
H83B H 0.671168 0.483228 0.101094 0.056 Uiso 1 1 calc R U . . .
H83C H 0.617674 0.472658 0.036757 0.056 Uiso 1 1 calc R U . . .
C91A C 0.39503(11) 0.77137(18) -0.02095(12) 0.0452(7) Uani 1 1 d . . . . .
H91A H 0.383258 0.787120 -0.062933 0.068 Uiso 1 1 calc R U . . .
H91B H 0.370938 0.804550 -0.003085 0.068 Uiso 1 1 calc R U . . .
H91C H 0.386841 0.711264 -0.018127 0.068 Uiso 1 1 calc R U . . .
C92A C 0.46373(10) 0.78880(15) 0.01227(10) 0.0318(5) Uani 1 1 d . . . . .
H92A H 0.473853 0.777227 0.055544 0.038 Uiso 1 1 calc R U . . .
C93A C 0.47725(13) 0.88225(17) 0.00553(15) 0.0572(8) Uani 1 1 d . . . . .
H93A H 0.520524 0.894425 0.029776 0.086 Uiso 1 1 calc R U . . .
H93B H 0.450408 0.917460 0.018931 0.086 Uiso 1 1 calc R U . . .
H93C H 0.469447 0.894441 -0.036395 0.086 Uiso 1 1 calc R U . . .
C1 C 0.53820(10) 0.80776(13) 0.76494(9) 0.0245(5) Uani 1 1 d . . . . .
H1A H 0.511736 0.759264 0.763643 0.037 Uiso 1 1 calc R U . . .
H1B H 0.514663 0.859934 0.761565 0.037 Uiso 1 1 calc R U . . .
H1C H 0.573768 0.807644 0.802763 0.037 Uiso 1 1 calc R U . . .
C2 C 0.56066(9) 0.80225(12) 0.71340(8) 0.0164(4) Uani 1 1 d . . . . .
C3 C 0.53704(9) 0.86261(12) 0.66868(8) 0.0176(4) Uani 1 1 d . . . . .
H3A H 0.515110 0.907473 0.677880 0.021 Uiso 1 1 calc R U . . .
C4 C 0.54082(9) 0.86701(12) 0.61202(9) 0.0178(4) Uani 1 1 d . . . . .
C5 C 0.49740(10) 0.92939(14) 0.56920(10) 0.0298(5) Uani 1 1 d . . . . .
H5A H 0.516934 0.952577 0.542958 0.045 Uiso 1 1 calc R U . . .
H5B H 0.488196 0.975210 0.591795 0.045 Uiso 1 1 calc R U . . .
H5C H 0.459010 0.900707 0.545155 0.045 Uiso 1 1 calc R U . . .
C11 C 0.61008(9) 0.67424(12) 0.75543(8) 0.0161(4) Uani 1 1 d . . . . .
C12 C 0.65974(9) 0.67716(13) 0.81069(9) 0.0213(4) Uani 1 1 d . . . . .
C13 C 0.66855(10) 0.60968(13) 0.84970(9) 0.0259(5) Uani 1 1 d . . . . .
H13A H 0.702197 0.610892 0.886975 0.031 Uiso 1 1 calc R U . . .
C14 C 0.62945(10) 0.54092(14) 0.83546(9) 0.0254(5) Uani 1 1 d . . . . .
H14A H 0.635557 0.495987 0.863045 0.031 Uiso 1 1 calc R U . . .
C15 C 0.58148(9) 0.53817(13) 0.78082(10) 0.0252(5) Uani 1 1 d . . . . .
H15A H 0.554911 0.490534 0.770850 0.030 Uiso 1 1 calc R U . . .
C16 C 0.57113(9) 0.60363(13) 0.73998(9) 0.0215(4) Uani 1 1 d . . . . .
C21 C 0.57324(9) 0.82471(12) 0.53397(9) 0.0185(4) Uani 1 1 d . . . . .
C22 C 0.52742(9) 0.77934(13) 0.48882(9) 0.0226(5) Uani 1 1 d . . . . .
C23 C 0.52533(10) 0.78654(14) 0.43075(9) 0.0294(5) Uani 1 1 d . . . . .
H23B H 0.494833 0.756075 0.399858 0.035 Uiso 1 1 calc R U . . .
C24 C 0.56623(11) 0.83661(14) 0.41683(9) 0.0309(5) Uani 1 1 d . . . . .
H24B H 0.563295 0.841369 0.376682 0.037 Uiso 1 1 calc R U . . .
C25 C 0.61158(10) 0.87994(14) 0.46154(9) 0.0276(5) Uani 1 1 d . . . . .
H25B H 0.639905 0.914070 0.451747 0.033 Uiso 1 1 calc R U . . .
C26 C 0.61659(9) 0.87452(13) 0.52075(9) 0.0209(4) Uani 1 1 d . . . . .
C31 C 0.68183(9) 0.61071(13) 0.56010(9) 0.0201(4) Uani 1 1 d . . . . .
C32 C 0.67653(10) 0.52409(14) 0.55058(10) 0.0273(5) Uani 1 1 d . . . . .
H32A H 0.685682 0.486677 0.583435 0.033 Uiso 1 1 calc R U . . .
C33 C 0.65778(11) 0.49228(16) 0.49282(11) 0.0392(6) Uani 1 1 d . . . . .
H33A H 0.654295 0.433083 0.486570 0.047 Uiso 1 1 calc R U . . .
C34 C 0.64425(10) 0.54551(18) 0.44474(11) 0.0388(6) Uani 1 1 d . . . . .
H34A H 0.631891 0.523242 0.405544 0.047 Uiso 1 1 calc R U . . .
C35 C 0.64874(10) 0.63156(17) 0.45383(10) 0.0368(6) Uani 1 1 d . . . . .
H35A H 0.639363 0.668615 0.420759 0.044 Uiso 1 1 calc R U . . .
C36 C 0.66686(10) 0.66405(15) 0.51092(9) 0.0276(5) Uani 1 1 d . . . . .
H36A H 0.669122 0.723372 0.516661 0.033 Uiso 1 1 calc R U . . .
C41 C 0.77190(9) 0.72153(12) 0.64189(9) 0.0191(4) Uani 1 1 d . . . . .
C42 C 0.80706(10) 0.71156(14) 0.60739(10) 0.0294(5) Uani 1 1 d . . . . .
H42A H 0.793025 0.675431 0.573639 0.035 Uiso 1 1 calc R U . . .
C43 C 0.86291(11) 0.75393(15) 0.62157(12) 0.0375(6) Uani 1 1 d . . . . .
H43A H 0.886666 0.746660 0.597413 0.045 Uiso 1 1 calc R U . . .
C44 C 0.88375(11) 0.80591(15) 0.67002(12) 0.0390(6) Uani 1 1 d . . . . .
H44A H 0.922251 0.833935 0.679932 0.047 Uiso 1 1 calc R U . . .
C45 C 0.84886(11) 0.81764(16) 0.70448(11) 0.0399(6) Uani 1 1 d . . . . .
H45A H 0.863023 0.854312 0.737922 0.048 Uiso 1 1 calc R U . . .
C46 C 0.79303(10) 0.77586(13) 0.69031(10) 0.0274(5) Uani 1 1 d . . . . .
H46A H 0.768959 0.784524 0.714017 0.033 Uiso 1 1 calc R U . . .
C51 C 0.74047(9) 0.57149(12) 0.68414(8) 0.0179(4) Uani 1 1 d . . . . .
C52 C 0.79638(10) 0.53769(14) 0.68574(11) 0.0317(5) Uani 1 1 d . . . . .
H52A H 0.814293 0.558252 0.658934 0.038 Uiso 1 1 calc R U . . .
C53 C 0.82584(10) 0.47516(15) 0.72550(11) 0.0344(6) Uani 1 1 d . . . . .
H53A H 0.863652 0.452696 0.725717 0.041 Uiso 1 1 calc R U . . .
C54 C 0.80085(10) 0.44484(14) 0.76506(10) 0.0301(5) Uani 1 1 d . . . . .
H54A H 0.821613 0.402345 0.793021 0.036 Uiso 1 1 calc R U . . .
C55 C 0.74535(11) 0.47692(14) 0.76357(10) 0.0340(6) Uani 1 1 d . . . . .
H55A H 0.727731 0.456050 0.790522 0.041 Uiso 1 1 calc R U . . .
C56 C 0.71498(10) 0.53947(13) 0.72302(9) 0.0243(5) Uani 1 1 d . . . . .
H56A H 0.676455 0.560360 0.722008 0.029 Uiso 1 1 calc R U . . .
C61 C 0.71009(14) 0.7905(2) 0.88703(14) 0.0660(10) Uani 1 1 d . . . . .
H61D H 0.668893 0.803913 0.886484 0.099 Uiso 1 1 calc R U . . .
H61E H 0.734604 0.842298 0.893353 0.099 Uiso 1 1 calc R U . . .
H61F H 0.730493 0.750731 0.919394 0.099 Uiso 1 1 calc R U . . .
C62 C 0.70431(11) 0.75107(14) 0.82769(10) 0.0341(6) Uani 1 1 d . . . . .
H62 H 0.688122 0.795150 0.796106 0.041 Uiso 1 1 calc R U . . .
C63 C 0.76815(12) 0.72509(17) 0.83035(12) 0.0463(7) Uani 1 1 d . . . . .
H63D H 0.787401 0.687737 0.864552 0.069 Uiso 1 1 calc R U . . .
H63E H 0.793803 0.775408 0.834621 0.069 Uiso 1 1 calc R U . . .
H63F H 0.764308 0.695419 0.793571 0.069 Uiso 1 1 calc R U . . .
C71 C 0.52420(12) 0.5153(2) 0.64717(12) 0.0564(8) Uani 1 1 d . . . . .
H71D H 0.565054 0.512331 0.644535 0.085 Uiso 1 1 calc R U . . .
H71E H 0.492331 0.515121 0.606954 0.085 Uiso 1 1 calc R U . . .
H71F H 0.518425 0.466529 0.669420 0.085 Uiso 1 1 calc R U . . .
C72 C 0.51924(11) 0.59596(15) 0.67915(11) 0.0402(6) Uani 1 1 d . . . . .
H72 H 0.522353 0.644775 0.654254 0.048 Uiso 1 1 calc R U . . .
C73 C 0.45587(12) 0.5997(2) 0.68453(16) 0.0755(12) Uani 1 1 d . . . . .
H73D H 0.449791 0.548880 0.704739 0.113 Uiso 1 1 calc R U . . .
H73E H 0.423519 0.603055 0.644664 0.113 Uiso 1 1 calc R U . . .
H73F H 0.453795 0.649569 0.707642 0.113 Uiso 1 1 calc R U . . .
C81 C 0.41669(11) 0.73076(18) 0.45855(12) 0.0441(7) Uani 1 1 d . . . . .
H81D H 0.404443 0.790042 0.457136 0.066 Uiso 1 1 calc R U . . .
H81E H 0.389203 0.696063 0.471445 0.066 Uiso 1 1 calc R U . . .
H81F H 0.413819 0.712724 0.418824 0.066 Uiso 1 1 calc R U . . .
C82 C 0.48268(10) 0.72060(14) 0.50230(10) 0.0274(5) Uani 1 1 d . . . . .
H82 H 0.483558 0.735030 0.542874 0.033 Uiso 1 1 calc R U . . .
C83 C 0.50379(12) 0.62952(16) 0.50389(14) 0.0519(8) Uani 1 1 d . . . . .
H83D H 0.473978 0.592181 0.511329 0.078 Uiso 1 1 calc R U . . .
H83E H 0.544374 0.622715 0.535797 0.078 Uiso 1 1 calc R U . . .
H83F H 0.506593 0.615038 0.465560 0.078 Uiso 1 1 calc R U . . .
C91 C 0.64874(12) 1.01002(16) 0.57847(13) 0.0488(7) Uani 1 1 d . . . . .
H91D H 0.638365 1.042126 0.541384 0.073 Uiso 1 1 calc R U . . .
H91E H 0.682990 1.037619 0.610087 0.073 Uiso 1 1 calc R U . . .
H91F H 0.612692 1.007642 0.589974 0.073 Uiso 1 1 calc R U . . .
C92 C 0.66764(10) 0.92099(14) 0.56912(9) 0.0263(5) Uani 1 1 d . . . . .
H92 H 0.676086 0.889483 0.607173 0.032 Uiso 1 1 calc R U . . .
C93 C 0.72778(10) 0.92360(16) 0.55799(11) 0.0386(6) Uani 1 1 d . . . . .
H93D H 0.737969 0.866751 0.548688 0.058 Uiso 1 1 calc R U . . .
H93E H 0.761052 0.944492 0.593738 0.058 Uiso 1 1 calc R U . . .
H93F H 0.722972 0.961224 0.524404 0.058 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
P1A C41A 1.830(2) . ?
P1A C51A 1.833(2) . ?
P1A C31A 1.839(2) . ?
P1A Cu1A 2.1814(6) . ?
Cu1A N1A 1.9671(15) . ?
Cu1A N2A 1.9705(16) . ?
P1 C31 1.827(2) . ?
P1 C51 1.829(2) . ?
P1 C41 1.838(2) . ?
P1 Cu1 2.1793(6) . ?
Cu1 N1 1.9647(15) . ?
Cu1 N2 1.9741(16) . ?
N1 C2 1.334(2) . ?
N1 C11 1.434(2) . ?
N2 C4 1.334(2) . ?
N2 C21 1.437(2) . ?
N1A C2A 1.331(2) . ?
N1A C11A 1.434(2) . ?
N2A C4A 1.331(2) . ?
N2A C21A 1.430(2) . ?
C1A C2A 1.522(3) . ?
C2A C3A 1.400(3) . ?
C3A C4A 1.404(3) . ?
C4A C5A 1.519(3) . ?
C11A C16A 1.411(3) . ?
C11A C12A 1.414(3) . ?
C12A C13A 1.390(3) . ?
C12A C62A 1.518(3) . ?
C13A C14A 1.379(3) . ?
C14A C15A 1.382(3) . ?
C15A C16A 1.395(3) . ?
C16A C72A 1.516(3) . ?
C21A C26A 1.406(3) . ?
C21A C22A 1.413(3) . ?
C22A C23A 1.393(3) . ?
C22A C82A 1.517(3) . ?
C23A C24A 1.379(3) . ?
C24A C25A 1.378(3) . ?
C25A C26A 1.393(3) . ?
C26A C92A 1.524(3) . ?
C31A C32A 1.386(3) . ?
C31A C36A 1.394(3) . ?
C32A C33A 1.395(3) . ?
C33A C34A 1.377(3) . ?
C34A C35A 1.381(3) . ?
C35A C36A 1.383(3) . ?
C41A C42A 1.389(3) . ?
C41A C46A 1.390(3) . ?
C42A C43A 1.389(3) . ?
C43A C44A 1.378(3) . ?
C44A C45A 1.379(3) . ?
C45A C46A 1.388(3) . ?
C51A C56A 1.393(3) . ?
C51A C52A 1.398(3) . ?
C52A C53A 1.381(3) . ?
C53A C54A 1.382(3) . ?
C54A C55A 1.385(3) . ?
C55A C56A 1.391(3) . ?
C61A C62A 1.521(3) . ?
C62A C63A 1.527(3) . ?
C71A C72A 1.529(3) . ?
C72A C73A 1.530(3) . ?
C81A C82A 1.530(3) . ?
C82A C83A 1.531(3) . ?
C91A C92A 1.528(3) . ?
C92A C93A 1.537(4) . ?
C1 C2 1.523(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.407(3) . ?
C4 C5 1.516(3) . ?
C11 C16 1.403(3) . ?
C11 C12 1.406(3) . ?
C12 C13 1.391(3) . ?
C12 C62 1.519(3) . ?
C13 C14 1.381(3) . ?
C14 C15 1.378(3) . ?
C15 C16 1.391(3) . ?
C16 C72 1.523(3) . ?
C21 C22 1.409(3) . ?
C21 C26 1.411(3) . ?
C22 C23 1.391(3) . ?
C22 C82 1.523(3) . ?
C23 C24 1.376(3) . ?
C24 C25 1.382(3) . ?
C25 C26 1.395(3) . ?
C26 C92 1.514(3) . ?
C31 C32 1.391(3) . ?
C31 C36 1.394(3) . ?
C32 C33 1.393(3) . ?
C33 C34 1.375(4) . ?
C34 C35 1.381(3) . ?
C35 C36 1.384(3) . ?
C41 C42 1.379(3) . ?
C41 C46 1.388(3) . ?
C42 C43 1.391(3) . ?
C43 C44 1.365(4) . ?
C44 C45 1.377(3) . ?
C45 C46 1.387(3) . ?
C51 C56 1.382(3) . ?
C51 C52 1.398(3) . ?
C52 C53 1.374(3) . ?
C53 C54 1.379(3) . ?
C54 C55 1.380(3) . ?
C55 C56 1.390(3) . ?
C61 C62 1.524(3) . ?
C62 C63 1.524(3) . ?
C71 C72 1.522(4) . ?
C72 C73 1.533(4) . ?
C81 C82 1.518(3) . ?
C82 C83 1.523(3) . ?
C91 C92 1.522(3) . ?
C92 C93 1.525(3) . ?

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
C41A P1A C51A 102.73(9) . . ?
C41A P1A C31A 101.78(9) . . ?
C51A P1A C31A 101.06(9) . . ?
C41A P1A Cu1A 118.22(7) . . ?
C51A P1A Cu1A 117.26(6) . . ?
C31A P1A Cu1A 113.30(6) . . ?
N1A Cu1A N2A 97.25(6) . . ?
N1A Cu1A P1A 131.72(5) . . ?
N2A Cu1A P1A 130.87(5) . . ?
C31 P1 C51 103.07(9) . . ?
C31 P1 C41 103.85(9) . . ?
C51 P1 C41 99.25(9) . . ?
C31 P1 Cu1 115.28(7) . . ?
C51 P1 Cu1 120.20(6) . . ?
C41 P1 Cu1 112.85(6) . . ?
N1 Cu1 N2 97.87(6) . . ?
N1 Cu1 P1 134.79(5) . . ?
N2 Cu1 P1 127.29(5) . . ?
C2 N1 C11 117.75(15) . . ?
C2 N1 Cu1 121.36(13) . . ?
C11 N1 Cu1 120.19(12) . . ?
C4 N2 C21 118.00(16) . . ?
C4 N2 Cu1 121.44(13) . . ?
C21 N2 Cu1 120.30(12) . . ?
C2A N1A C11A 117.57(15) . . ?
C2A N1A Cu1A 121.70(13) . . ?
C11A N1A Cu1A 120.19(12) . . ?
C4A N2A C21A 118.18(16) . . ?
C4A N2A Cu1A 122.03(13) . . ?
C21A N2A Cu1A 119.70(12) . . ?
N1A C2A C3A 124.32(17) . . ?
N1A C2A C1A 120.14(17) . . ?
C3A C2A C1A 115.50(17) . . ?
C2A C3A C4A 129.38(18) . . ?
N2A C4A C3A 123.81(17) . . ?
N2A C4A C5A 120.78(18) . . ?
C3A C4A C5A 115.37(17) . . ?
C16A C11A C12A 120.71(18) . . ?
C16A C11A N1A 120.51(17) . . ?
C12A C11A N1A 118.74(17) . . ?
C13A C12A C11A 118.30(19) . . ?
C13A C12A C62A 120.11(18) . . ?
C11A C12A C62A 121.53(18) . . ?
C14A C13A C12A 121.6(2) . . ?
C13A C14A C15A 119.63(19) . . ?
C14A C15A C16A 121.56(19) . . ?
C15A C16A C11A 118.12(19) . . ?
C15A C16A C72A 120.25(18) . . ?
C11A C16A C72A 121.63(18) . . ?
C26A C21A C22A 120.76(18) . . ?
C26A C21A N2A 120.49(17) . . ?
C22A C21A N2A 118.66(18) . . ?
C23A C22A C21A 118.11(19) . . ?
C23A C22A C82A 121.17(19) . . ?
C21A C22A C82A 120.71(18) . . ?
C24A C23A C22A 121.6(2) . . ?
C25A C24A C23A 119.6(2) . . ?
C24A C25A C26A 121.5(2) . . ?
C25A C26A C21A 118.31(19) . . ?
C25A C26A C92A 119.46(19) . . ?
C21A C26A C92A 122.17(18) . . ?
C32A C31A C36A 118.79(19) . . ?
C32A C31A P1A 123.50(16) . . ?
C36A C31A P1A 117.62(15) . . ?
C31A C32A C33A 120.2(2) . . ?
C34A C33A C32A 120.3(2) . . ?
C33A C34A C35A 119.9(2) . . ?
C34A C35A C36A 120.1(2) . . ?
C35A C36A C31A 120.7(2) . . ?
C42A C41A C46A 118.97(19) . . ?
C42A C41A P1A 118.76(15) . . ?
C46A C41A P1A 122.14(16) . . ?
C41A C42A C43A 120.2(2) . . ?
C44A C43A C42A 120.2(2) . . ?
C43A C44A C45A 120.0(2) . . ?
C44A C45A C46A 120.0(2) . . ?
C45A C46A C41A 120.5(2) . . ?
C56A C51A C52A 118.63(19) . . ?
C56A C51A P1A 118.42(15) . . ?
C52A C51A P1A 122.95(16) . . ?
C53A C52A C51A 120.5(2) . . ?
C52A C53A C54A 120.7(2) . . ?
C53A C54A C55A 119.4(2) . . ?
C54A C55A C56A 120.4(2) . . ?
C55A C56A C51A 120.4(2) . . ?
C12A C62A C61A 110.10(19) . . ?
C12A C62A C63A 113.25(19) . . ?
C61A C62A C63A 110.4(2) . . ?
C16A C72A C71A 111.95(17) . . ?
C16A C72A C73A 112.22(18) . . ?
C71A C72A C73A 110.10(17) . . ?
C22A C82A C81A 112.78(19) . . ?
C22A C82A C83A 112.64(18) . . ?
C81A C82A C83A 109.66(19) . . ?
C26A C92A C91A 112.36(19) . . ?
C26A C92A C93A 110.6(2) . . ?
C91A C92A C93A 109.6(2) . . ?
N1 C2 C3 124.45(17) . . ?
N1 C2 C1 119.60(17) . . ?
C3 C2 C1 115.93(17) . . ?
C2 C3 C4 129.69(18) . . ?
N2 C4 C3 123.89(17) . . ?
N2 C4 C5 120.64(18) . . ?
C3 C4 C5 115.41(17) . . ?
C16 C11 C12 120.18(18) . . ?
C16 C11 N1 118.41(17) . . ?
C12 C11 N1 121.36(17) . . ?
C13 C12 C11 118.71(19) . . ?
C13 C12 C62 119.83(19) . . ?
C11 C12 C62 121.45(18) . . ?
C14 C13 C12 121.5(2) . . ?
C15 C14 C13 119.3(2) . . ?
C14 C15 C16 121.4(2) . . ?
C15 C16 C11 118.88(19) . . ?
C15 C16 C72 119.44(19) . . ?
C11 C16 C72 121.66(18) . . ?
C22 C21 C26 120.82(18) . . ?
C22 C21 N2 120.02(17) . . ?
C26 C21 N2 119.12(17) . . ?
C23 C22 C21 118.13(19) . . ?
C23 C22 C82 119.77(19) . . ?
C21 C22 C82 122.04(18) . . ?
C24 C23 C22 121.8(2) . . ?
C23 C24 C25 119.7(2) . . ?
C24 C25 C26 121.3(2) . . ?
C25 C26 C21 118.26(19) . . ?
C25 C26 C92 120.26(19) . . ?
C21 C26 C92 121.48(18) . . ?
C32 C31 C36 118.69(19) . . ?
C32 C31 P1 123.05(16) . . ?
C36 C31 P1 118.16(16) . . ?
C31 C32 C33 119.9(2) . . ?
C34 C33 C32 120.8(2) . . ?
C33 C34 C35 119.5(2) . . ?
C34 C35 C36 120.3(2) . . ?
C35 C36 C31 120.7(2) . . ?
C42 C41 C46 118.44(19) . . ?
C42 C41 P1 124.42(16) . . ?
C46 C41 P1 116.72(15) . . ?
C41 C42 C43 120.6(2) . . ?
C44 C43 C42 120.4(2) . . ?
C43 C44 C45 119.9(2) . . ?
C44 C45 C46 119.9(2) . . ?
C45 C46 C41 120.8(2) . . ?
C56 C51 C52 118.26(19) . . ?
C56 C51 P1 120.67(15) . . ?
C52 C51 P1 121.03(15) . . ?
C53 C52 C51 121.0(2) . . ?
C52 C53 C54 120.4(2) . . ?
C53 C54 C55 119.2(2) . . ?
C54 C55 C56 120.6(2) . . ?
C51 C56 C55 120.42(19) . . ?
C12 C62 C63 111.27(19) . . ?
C12 C62 C61 112.6(2) . . ?
C63 C62 C61 109.2(2) . . ?
C71 C72 C16 112.0(2) . . ?
C71 C72 C73 109.5(2) . . ?
C16 C72 C73 111.2(2) . . ?
C81 C82 C22 112.63(19) . . ?
C81 C82 C83 110.7(2) . . ?
C22 C82 C83 110.20(19) . . ?
C26 C92 C91 112.23(19) . . ?
C26 C92 C93 112.86(19) . . ?
C91 C92 C93 109.7(2) . . ?

_refine_diff_density_max         0.358
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.057


####################################################################### 
# 
# 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_Cu10
_database_code_depnum_ccdc_archive 'CCDC 2382419'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-11-11 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         ?
_chemical_formula_sum            'C53 H68 Cu N2 O3 P'
_chemical_formula_weight         875.60

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

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

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

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

_cell_length_a                   11.644(5)
_cell_length_b                   13.759(5)
_cell_length_c                   16.739(6)
_cell_angle_alpha                104.706(5)
_cell_angle_beta                 90.348(5)
_cell_angle_gamma                101.897(5)
_cell_volume                     2533.3(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6344
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      24.03

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.504
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(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            34092
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -14
_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         1.736
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10746
_reflns_number_gt                8533
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0754P)²+1.4460P] 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         10746
_refine_ls_number_parameters     582
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.63455(6) 0.60686(5) 0.34204(4) 0.01812(15) Uani 1 1 d . . . . .
Cu1 Cu 0.70224(3) 0.67459(2) 0.24344(2) 0.01722(10) Uani 1 1 d . . . . .
N1 N 0.70915(19) 0.81376(15) 0.23260(13) 0.0202(4) Uani 1 1 d . . . . .
N2 N 0.75414(18) 0.61491(16) 0.13440(13) 0.0186(4) Uani 1 1 d . . . . .
O1 O 0.15891(18) 0.34206(16) 0.22507(14) 0.0376(5) Uani 1 1 d . . . . .
O2 O 0.9151(2) 0.32995(16) 0.43865(13) 0.0377(5) Uani 1 1 d . . . . .
O3 O 0.5560(2) 0.86775(15) 0.67344(12) 0.0359(5) Uani 1 1 d . . . . .
C1 C 0.7394(3) 0.9481(2) 0.15572(19) 0.0323(7) Uani 1 1 d . . . . .
H1A H 0.677965 0.976265 0.187611 0.049 Uiso 1 1 calc R U . . .
H1B H 0.727837 0.948089 0.097675 0.049 Uiso 1 1 calc R U . . .
H1C H 0.816699 0.990625 0.178154 0.049 Uiso 1 1 calc R U . . .
C2 C 0.7327(2) 0.83826(19) 0.16153(16) 0.0212(5) Uani 1 1 d . . . . .
C3 C 0.7571(2) 0.7694(2) 0.08999(16) 0.0228(5) Uani 1 1 d . . . . .
H3 H 0.763040 0.794482 0.041956 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7741(2) 0.66898(19) 0.07827(16) 0.0201(5) Uani 1 1 d . . . . .
C5 C 0.8230(3) 0.6239(2) -0.00314(17) 0.0299(6) Uani 1 1 d . . . . .
H5A H 0.907686 0.629558 0.005299 0.045 Uiso 1 1 calc R U . . .
H5B H 0.808902 0.661635 -0.043339 0.045 Uiso 1 1 calc R U . . .
H5C H 0.783918 0.551289 -0.024079 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6955(2) 0.89304(18) 0.30409(16) 0.0217(5) Uani 1 1 d . . . . .
C12 C 0.7949(3) 0.95873(19) 0.35047(17) 0.0266(6) Uani 1 1 d . . . . .
C13 C 0.7780(3) 1.0337(2) 0.42029(18) 0.0334(7) Uani 1 1 d . . . . .
H13 H 0.844560 1.078827 0.452447 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6668(3) 1.0438(2) 0.44371(18) 0.0343(7) Uani 1 1 d . . . . .
H14 H 0.657253 1.096439 0.490770 0.041 Uiso 1 1 calc R U . . .
C15 C 0.5692(3) 0.9771(2) 0.39860(18) 0.0300(6) Uani 1 1 d . . . . .
H15 H 0.492809 0.983314 0.415768 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5814(2) 0.90078(19) 0.32820(17) 0.0243(6) Uani 1 1 d . . . . .
C21 C 0.7951(2) 0.52090(19) 0.12127(15) 0.0203(5) Uani 1 1 d . . . . .
C22 C 0.9134(2) 0.5263(2) 0.14425(16) 0.0234(6) Uani 1 1 d . . . . .
C23 C 0.9524(3) 0.4354(2) 0.13722(17) 0.0279(6) Uani 1 1 d . . . . .
H23 H 1.031645 0.438689 0.153692 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8778(3) 0.3409(2) 0.10676(18) 0.0315(7) Uani 1 1 d . . . . .
H24 H 0.905763 0.279588 0.101565 0.038 Uiso 1 1 calc R U . . .
C25 C 0.7617(3) 0.3359(2) 0.08371(18) 0.0289(6) Uani 1 1 d . . . . .
H25 H 0.710592 0.270497 0.062693 0.035 Uiso 1 1 calc R U . . .
C26 C 0.7183(2) 0.4248(2) 0.09077(16) 0.0241(6) Uani 1 1 d . . . . .
C31 C 0.4932(2) 0.51984(18) 0.30638(15) 0.0192(5) Uani 1 1 d . . . . .
C32 C 0.4236(2) 0.53873(19) 0.24637(16) 0.0238(6) Uani 1 1 d . . . . .
H32 H 0.453205 0.593678 0.222265 0.029 Uiso 1 1 calc R U . . .
C33 C 0.3128(2) 0.4794(2) 0.22139(18) 0.0268(6) Uani 1 1 d . . . . .
H33 H 0.266017 0.494535 0.181380 0.032 Uiso 1 1 calc R U . . .
C34 C 0.2693(2) 0.3970(2) 0.25478(17) 0.0251(6) Uani 1 1 d . . . . .
C35 C 0.3376(2) 0.3753(2) 0.31358(17) 0.0254(6) Uani 1 1 d . . . . .
H35 H 0.308823 0.318885 0.336273 0.031 Uiso 1 1 calc R U . . .
C36 C 0.4487(2) 0.43698(19) 0.33879(16) 0.0230(6) Uani 1 1 d . . . . .
H36 H 0.495350 0.422266 0.379128 0.028 Uiso 1 1 calc R U . . .
C37 C 0.1080(3) 0.2612(3) 0.2607(3) 0.0501(9) Uani 1 1 d . . . . .
H37A H 0.157681 0.210425 0.252345 0.075 Uiso 1 1 calc R U . . .
H37B H 0.029540 0.228180 0.234168 0.075 Uiso 1 1 calc R U . . .
H37C H 0.101773 0.289271 0.320053 0.075 Uiso 1 1 calc R U . . .
C41 C 0.7195(2) 0.52598(19) 0.37751(16) 0.0202(5) Uani 1 1 d . . . . .
C42 C 0.7662(3) 0.4562(2) 0.31813(17) 0.0276(6) Uani 1 1 d . . . . .
H42 H 0.754141 0.453020 0.261273 0.033 Uiso 1 1 calc R U . . .
C43 C 0.8296(3) 0.3917(2) 0.34005(18) 0.0321(7) Uani 1 1 d . . . . .
H43 H 0.859327 0.343937 0.298386 0.038 Uiso 1 1 calc R U . . .
C44 C 0.8502(2) 0.3963(2) 0.42365(18) 0.0274(6) Uani 1 1 d . . . . .
C45 C 0.8059(2) 0.4662(2) 0.48400(17) 0.0259(6) Uani 1 1 d . . . . .
H45 H 0.820298 0.470824 0.540914 0.031 Uiso 1 1 calc R U . . .
C46 C 0.7402(2) 0.5296(2) 0.46052(16) 0.0236(6) Uani 1 1 d . . . . .
H46 H 0.708739 0.576240 0.502008 0.028 Uiso 1 1 calc R U . . .
C47 C 0.9330(3) 0.3289(2) 0.52272(19) 0.0388(8) Uani 1 1 d . . . . .
H47A H 0.971633 0.398017 0.555269 0.058 Uiso 1 1 calc R U . . .
H47B H 0.982824 0.280416 0.525725 0.058 Uiso 1 1 calc R U . . .
H47C H 0.857007 0.307651 0.544948 0.058 Uiso 1 1 calc R U . . .
C51 C 0.6008(2) 0.68925(19) 0.43891(16) 0.0205(5) Uani 1 1 d . . . . .
C52 C 0.6857(2) 0.7759(2) 0.48052(17) 0.0259(6) Uani 1 1 d . . . . .
H52 H 0.756702 0.794628 0.455103 0.031 Uiso 1 1 calc R U . . .
C53 C 0.6680(3) 0.8346(2) 0.55766(18) 0.0292(6) Uani 1 1 d . . . . .
H53 H 0.727253 0.892213 0.585191 0.035 Uiso 1 1 calc R U . . .
C54 C 0.5633(3) 0.80950(19) 0.59549(16) 0.0253(6) Uani 1 1 d . . . . .
C55 C 0.4749(2) 0.72837(19) 0.55355(17) 0.0247(6) Uani 1 1 d . . . . .
H55 H 0.401497 0.713405 0.577247 0.030 Uiso 1 1 calc R U . . .
C56 C 0.4948(2) 0.66888(19) 0.47609(16) 0.0221(5) Uani 1 1 d . . . . .
H56 H 0.434236 0.612804 0.447812 0.026 Uiso 1 1 calc R U . . .
C57 C 0.4512(3) 0.8406(2) 0.7145(2) 0.0454(9) Uani 1 1 d . . . . .
H57A H 0.383321 0.848374 0.683574 0.068 Uiso 1 1 calc R U . . .
H57B H 0.457850 0.885945 0.770629 0.068 Uiso 1 1 calc R U . . .
H57C H 0.440653 0.769058 0.717201 0.068 Uiso 1 1 calc R U . . .
C61 C 1.0032(3) 1.0521(3) 0.3370(3) 0.0591(11) Uani 1 1 d . . . . .
H61A H 0.967709 1.094461 0.309276 0.089 Uiso 1 1 calc R U . . .
H61B H 1.077326 1.041654 0.312461 0.089 Uiso 1 1 calc R U . . .
H61C H 1.018383 1.086843 0.396043 0.089 Uiso 1 1 calc R U . . .
C62 C 0.9193(3) 0.9483(2) 0.32640(19) 0.0324(7) Uani 1 1 d . . . . .
H62 H 0.914331 0.910363 0.266575 0.039 Uiso 1 1 calc R U . . .
C63 C 0.9673(3) 0.8851(3) 0.3756(3) 0.0543(10) Uani 1 1 d . . . . .
H63A H 0.966918 0.917616 0.434923 0.082 Uiso 1 1 calc R U . . .
H63B H 1.048014 0.881434 0.361131 0.082 Uiso 1 1 calc R U . . .
H63C H 0.918021 0.815480 0.362651 0.082 Uiso 1 1 calc R U . . .
C71 C 0.4298(3) 0.8723(3) 0.2111(2) 0.0436(8) Uani 1 1 d . . . . .
H71A H 0.404702 0.936137 0.237132 0.065 Uiso 1 1 calc R U . . .
H71B H 0.363287 0.822101 0.178343 0.065 Uiso 1 1 calc R U . . .
H71C H 0.493504 0.886568 0.174953 0.065 Uiso 1 1 calc R U . . .
C72 C 0.4735(2) 0.8288(2) 0.27800(18) 0.0294(6) Uani 1 1 d . . . . .
H72 H 0.497921 0.763806 0.249163 0.035 Uiso 1 1 calc R U . . .
C73 C 0.3726(3) 0.7995(2) 0.3308(2) 0.0385(7) Uani 1 1 d . . . . .
H73A H 0.402560 0.778207 0.376969 0.058 Uiso 1 1 calc R U . . .
H73B H 0.313149 0.742647 0.296867 0.058 Uiso 1 1 calc R U . . .
H73C H 0.337201 0.858989 0.352383 0.058 Uiso 1 1 calc R U . . .
C81 C 1.0355(3) 0.6378(3) 0.27043(19) 0.0426(8) Uani 1 1 d . . . . .
H81A H 0.965359 0.630747 0.302286 0.064 Uiso 1 1 calc R U . . .
H81B H 1.087326 0.705255 0.294022 0.064 Uiso 1 1 calc R U . . .
H81C H 1.077322 0.583535 0.272651 0.064 Uiso 1 1 calc R U . . .
C82 C 0.9989(2) 0.6285(2) 0.18012(18) 0.0295(6) Uani 1 1 d . . . . .
H82 H 0.957034 0.684862 0.179439 0.035 Uiso 1 1 calc R U . . .
C83 C 1.1072(3) 0.6423(3) 0.1290(2) 0.0380(7) Uani 1 1 d . . . . .
H83A H 1.151277 0.589163 0.130342 0.057 Uiso 1 1 calc R U . . .
H83B H 1.157594 0.710410 0.152348 0.057 Uiso 1 1 calc R U . . .
H83C H 1.081932 0.636039 0.071621 0.057 Uiso 1 1 calc R U . . .
C91 C 0.5707(3) 0.3836(3) -0.0300(2) 0.0451(8) Uani 1 1 d . . . . .
H91A H 0.615938 0.438087 -0.052343 0.068 Uiso 1 1 calc R U . . .
H91B H 0.486881 0.373800 -0.045339 0.068 Uiso 1 1 calc R U . . .
H91C H 0.596692 0.319349 -0.052861 0.068 Uiso 1 1 calc R U . . .
C92 C 0.5901(2) 0.4142(2) 0.06407(18) 0.0282(6) Uani 1 1 d . . . . .
H92 H 0.569559 0.482910 0.085323 0.034 Uiso 1 1 calc R U . . .
C93 C 0.5060(3) 0.3366(2) 0.0997(2) 0.0381(7) Uani 1 1 d . . . . .
H93A H 0.424671 0.340261 0.088019 0.057 Uiso 1 1 calc R U . . .
H93B H 0.522549 0.352975 0.159628 0.057 Uiso 1 1 calc R U . . .
H93C H 0.517209 0.267058 0.074080 0.057 Uiso 1 1 calc R U . . .
C5S C 0.6176(9) 0.9788(8) -0.0493(5) 0.084(2) Uani 0.5 1 d D U P A -1
C6S C 0.5511(9) 1.0352(6) 0.0001(5) 0.073(2) Uani 0.5 1 d D U P A -1
H6S1 H 0.472397 0.992832 0.000255 0.109 Uiso 0.5 1 calc R U P A -1
H6S2 H 0.587578 1.059073 0.056510 0.109 Uiso 0.5 1 calc R U P A -1
H6S3 H 0.545062 1.094607 -0.020567 0.109 Uiso 0.5 1 calc R U P A -1
C4S C 0.7318(9) 1.0374(9) -0.0511(6) 0.097(2) Uani 0.5 1 d D U P A -1
H4S1 H 0.768378 1.062028 0.005981 0.116 Uiso 0.5 1 calc R U P A -1
H4S2 H 0.725539 1.098591 -0.070290 0.116 Uiso 0.5 1 calc R U P A -1
C3S C 0.8087(11) 0.9816(12) -0.1042(8) 0.142(4) Uani 0.5 1 d D U P A -1
H3S1 H 0.815895 0.919979 -0.085946 0.171 Uiso 0.5 1 calc R U P A -1
H3S2 H 0.774936 0.958661 -0.162046 0.171 Uiso 0.5 1 calc R U P A -1
C2S C 0.9165(13) 1.0445(14) -0.1000(8) 0.166(4) Uani 0.5 1 d D U P A -1
H2S1 H 0.909514 1.114460 -0.101825 0.199 Uiso 0.5 1 calc R U P A -1
H2S2 H 0.963475 1.016722 -0.146006 0.199 Uiso 0.5 1 calc R U P A -1
C1S C 0.9691(10) 1.0459(11) -0.0209(8) 0.120(4) Uani 0.5 1 d D U P A -1
H1S1 H 1.048155 1.090021 -0.012344 0.180 Uiso 0.5 1 calc R U P A -1
H1S2 H 0.920508 1.072890 0.023418 0.180 Uiso 0.5 1 calc R U P A -1
H1S3 H 0.974072 0.975871 -0.020438 0.180 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C31 1.820(3) . ?
P1 C51 1.824(3) . ?
P1 C41 1.831(3) . ?
P1 Cu1 2.1697(9) . ?
Cu1 N1 1.954(2) . ?
Cu1 N2 1.957(2) . ?
N1 C2 1.332(3) . ?
N1 C11 1.435(3) . ?
N2 C4 1.333(3) . ?
N2 C21 1.435(3) . ?
O1 C34 1.368(3) . ?
O1 C37 1.418(4) . ?
O2 C44 1.366(3) . ?
O2 C47 1.425(4) . ?
O3 C54 1.361(3) . ?
O3 C57 1.433(4) . ?
C1 C2 1.525(4) . ?
C2 C3 1.397(4) . ?
C3 C4 1.401(4) . ?
C4 C5 1.514(4) . ?
C11 C12 1.400(4) . ?
C11 C16 1.409(4) . ?
C12 C13 1.394(4) . ?
C12 C62 1.531(4) . ?
C13 C14 1.380(5) . ?
C14 C15 1.382(4) . ?
C15 C16 1.395(4) . ?
C16 C72 1.522(4) . ?
C21 C26 1.404(4) . ?
C21 C22 1.410(4) . ?
C22 C23 1.394(4) . ?
C22 C82 1.521(4) . ?
C23 C24 1.377(4) . ?
C24 C25 1.387(4) . ?
C25 C26 1.397(4) . ?
C26 C92 1.523(4) . ?
C31 C36 1.392(4) . ?
C31 C32 1.394(4) . ?
C32 C33 1.375(4) . ?
C33 C34 1.394(4) . ?
C34 C35 1.389(4) . ?
C35 C36 1.389(4) . ?
C41 C42 1.394(4) . ?
C41 C46 1.395(4) . ?
C42 C43 1.377(4) . ?
C43 C44 1.402(4) . ?
C44 C45 1.389(4) . ?
C45 C46 1.395(4) . ?
C51 C56 1.395(4) . ?
C51 C52 1.403(4) . ?
C52 C53 1.380(4) . ?
C53 C54 1.397(4) . ?
C54 C55 1.385(4) . ?
C55 C56 1.396(4) . ?
C61 C62 1.522(4) . ?
C62 C63 1.518(5) . ?
C71 C72 1.526(4) . ?
C72 C73 1.523(4) . ?
C81 C82 1.534(4) . ?
C82 C83 1.535(4) . ?
C91 C92 1.526(4) . ?
C92 C93 1.533(4) . ?
C5S C6S 1.347(11) . ?
C5S C4S 1.410(11) . ?
C4S C3S 1.459(12) . ?
C3S C2S 1.361(13) . ?
C2S C1S 1.449(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 P1 C51 102.38(12) . . ?
C31 P1 C41 103.23(12) . . ?
C51 P1 C41 102.61(12) . . ?
C31 P1 Cu1 109.09(9) . . ?
C51 P1 Cu1 119.66(9) . . ?
C41 P1 Cu1 117.70(9) . . ?
N1 Cu1 N2 98.52(9) . . ?
N1 Cu1 P1 128.99(7) . . ?
N2 Cu1 P1 132.05(7) . . ?
C2 N1 C11 119.0(2) . . ?
C2 N1 Cu1 121.61(17) . . ?
C11 N1 Cu1 119.28(16) . . ?
C4 N2 C21 118.7(2) . . ?
C4 N2 Cu1 121.08(17) . . ?
C21 N2 Cu1 118.83(16) . . ?
C34 O1 C37 117.5(2) . . ?
C44 O2 C47 117.1(2) . . ?
C54 O3 C57 117.2(2) . . ?
N1 C2 C3 123.9(2) . . ?
N1 C2 C1 120.2(2) . . ?
C3 C2 C1 115.9(2) . . ?
C2 C3 C4 129.9(2) . . ?
N2 C4 C3 124.3(2) . . ?
N2 C4 C5 120.0(2) . . ?
C3 C4 C5 115.7(2) . . ?
C12 C11 C16 121.0(2) . . ?
C12 C11 N1 120.0(2) . . ?
C16 C11 N1 119.0(2) . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 C62 120.4(3) . . ?
C11 C12 C62 121.3(2) . . ?
C14 C13 C12 121.4(3) . . ?
C13 C14 C15 119.9(3) . . ?
C14 C15 C16 120.9(3) . . ?
C15 C16 C11 118.5(3) . . ?
C15 C16 C72 120.6(3) . . ?
C11 C16 C72 120.9(2) . . ?
C26 C21 C22 120.1(2) . . ?
C26 C21 N2 121.2(2) . . ?
C22 C21 N2 118.6(2) . . ?
C23 C22 C21 119.2(2) . . ?
C23 C22 C82 118.8(2) . . ?
C21 C22 C82 122.0(2) . . ?
C24 C23 C22 121.0(3) . . ?
C23 C24 C25 119.7(3) . . ?
C24 C25 C26 121.3(3) . . ?
C25 C26 C21 118.7(3) . . ?
C25 C26 C92 118.9(2) . . ?
C21 C26 C92 122.4(2) . . ?
C36 C31 C32 118.0(2) . . ?
C36 C31 P1 122.9(2) . . ?
C32 C31 P1 119.05(19) . . ?
C33 C32 C31 121.3(2) . . ?
C32 C33 C34 120.0(3) . . ?
O1 C34 C35 124.7(2) . . ?
O1 C34 C33 115.4(2) . . ?
C35 C34 C33 119.9(2) . . ?
C36 C35 C34 119.2(2) . . ?
C35 C36 C31 121.6(2) . . ?
C42 C41 C46 117.8(2) . . ?
C42 C41 P1 118.2(2) . . ?
C46 C41 P1 124.0(2) . . ?
C43 C42 C41 121.5(3) . . ?
C42 C43 C44 120.2(3) . . ?
O2 C44 C45 125.1(3) . . ?
O2 C44 C43 115.5(2) . . ?
C45 C44 C43 119.4(3) . . ?
C44 C45 C46 119.6(3) . . ?
C45 C46 C41 121.6(2) . . ?
C56 C51 C52 117.3(2) . . ?
C56 C51 P1 123.2(2) . . ?
C52 C51 P1 119.5(2) . . ?
C53 C52 C51 121.2(3) . . ?
C52 C53 C54 120.3(3) . . ?
O3 C54 C55 123.9(3) . . ?
O3 C54 C53 116.4(2) . . ?
C55 C54 C53 119.7(2) . . ?
C54 C55 C56 119.2(3) . . ?
C51 C56 C55 122.0(2) . . ?
C63 C62 C61 110.4(3) . . ?
C63 C62 C12 110.5(3) . . ?
C61 C62 C12 112.5(3) . . ?
C16 C72 C73 113.5(3) . . ?
C16 C72 C71 112.1(2) . . ?
C73 C72 C71 109.7(3) . . ?
C22 C82 C81 109.9(3) . . ?
C22 C82 C83 112.2(2) . . ?
C81 C82 C83 110.8(2) . . ?
C26 C92 C91 111.3(2) . . ?
C26 C92 C93 112.6(2) . . ?
C91 C92 C93 109.3(2) . . ?
C6S C5S C4S 111.0(9) . . ?
C5S C4S C3S 114.2(11) . . ?
C2S C3S C4S 109.2(13) . . ?
C3S C2S C1S 103.6(13) . . ?

_refine_diff_density_max         1.272
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.077





