# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_e19mkw17
_database_code_depnum_ccdc_archive 'CCDC 2014370'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_audit_creation_date             2019-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H46 Cu N2 P'
_chemical_formula_sum            'C39 H46 Cu N2 P'
_chemical_formula_weight         637.29
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Colourless blocks'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0805(5)
_cell_length_b                   10.9216(5)
_cell_length_c                   16.5042(10)
_cell_angle_alpha                73.491(5)
_cell_angle_beta                 88.101(4)
_cell_angle_gamma                84.877(4)
_cell_volume                     1735.11(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6157
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      28.7160
_cell_measurement_theta_min      3.7410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.197
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14815
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.589
_diffrn_reflns_theta_min         3.531
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6630
_reflns_number_total             8096
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         8096
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+0.8974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0891
_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 Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
  C38(H38), C39(H39)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.55785(2) 0.48239(2) 0.71059(2) 0.01877(7) Uani 1 1 d . . . . .
P1 P 0.34640(5) 0.44664(5) 0.70637(3) 0.02122(12) Uani 1 1 d . . . . .
N1 N 0.78348(14) 0.63764(15) 0.70558(9) 0.0164(3) Uani 1 1 d . . . . .
N2 N 0.85051(14) 0.44252(15) 0.71730(9) 0.0161(3) Uani 1 1 d . . . . .
C1 C 0.73779(17) 0.52213(18) 0.71137(11) 0.0157(4) Uani 1 1 d . . . . .
C2 C 0.92114(17) 0.62959(19) 0.70712(12) 0.0195(4) Uani 1 1 d . . . . .
H2 H 0.9742 0.6963 0.7040 0.023 Uiso 1 1 calc R . . . .
C3 C 0.96324(17) 0.50752(19) 0.71401(12) 0.0197(4) Uani 1 1 d . . . . .
H3 H 1.0512 0.4729 0.7162 0.024 Uiso 1 1 calc R . . . .
C4 C 0.85386(17) 0.30712(18) 0.72769(12) 0.0180(4) Uani 1 1 d . . . . .
C5 C 0.84032(17) 0.26491(19) 0.65649(12) 0.0201(4) Uani 1 1 d . . . . .
C6 C 0.8494(2) 0.1329(2) 0.66906(14) 0.0290(5) Uani 1 1 d . . . . .
H6 H 0.8422 0.1008 0.6230 0.035 Uiso 1 1 calc R . . . .
C7 C 0.8686(2) 0.0491(2) 0.74838(15) 0.0346(5) Uani 1 1 d . . . . .
H7 H 0.8743 -0.0388 0.7553 0.041 Uiso 1 1 calc R . . . .
C8 C 0.8797(2) 0.0944(2) 0.81779(14) 0.0326(5) Uani 1 1 d . . . . .
H8 H 0.8915 0.0366 0.8711 0.039 Uiso 1 1 calc R . . . .
C9 C 0.87339(18) 0.22471(19) 0.80916(12) 0.0220(4) Uani 1 1 d . . . . .
C10 C 0.81357(19) 0.3558(2) 0.56936(12) 0.0240(4) Uani 1 1 d . . . . .
H10 H 0.8134 0.4435 0.5737 0.029 Uiso 1 1 calc R . . . .
C11 C 0.6765(2) 0.3401(3) 0.53926(14) 0.0391(6) Uani 1 1 d . . . . .
H11A H 0.6752 0.2559 0.5323 0.059 Uiso 1 1 calc GR . . . .
H11B H 0.6576 0.4031 0.4862 0.059 Uiso 1 1 calc GR . . . .
H11C H 0.6104 0.3514 0.5803 0.059 Uiso 1 1 calc GR . . . .
C12 C 0.9208(3) 0.3382(3) 0.50575(15) 0.0451(6) Uani 1 1 d . . . . .
H12A H 1.0058 0.3512 0.5250 0.068 Uiso 1 1 calc GR . . . .
H12B H 0.9016 0.3992 0.4520 0.068 Uiso 1 1 calc GR . . . .
H12C H 0.9227 0.2530 0.5001 0.068 Uiso 1 1 calc GR . . . .
C13 C 0.88032(19) 0.2755(2) 0.88520(12) 0.0249(4) Uani 1 1 d . . . . .
H13 H 0.9123 0.3612 0.8652 0.030 Uiso 1 1 calc R . . . .
C14 C 0.9766(2) 0.1945(3) 0.95264(14) 0.0387(6) Uani 1 1 d . . . . .
H14A H 0.9429 0.1127 0.9780 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.9857 0.2375 0.9952 0.058 Uiso 1 1 calc GR . . . .
H14C H 1.0620 0.1824 0.9272 0.058 Uiso 1 1 calc GR . . . .
C15 C 0.7412(2) 0.2902(3) 0.92224(14) 0.0392(6) Uani 1 1 d . . . . .
H15A H 0.6846 0.3480 0.8801 0.059 Uiso 1 1 calc GR . . . .
H15B H 0.7461 0.3236 0.9698 0.059 Uiso 1 1 calc GR . . . .
H15C H 0.7054 0.2081 0.9401 0.059 Uiso 1 1 calc GR . . . .
C16 C 0.69864(17) 0.75397(18) 0.69700(12) 0.0176(4) Uani 1 1 d . . . . .
C17 C 0.63836(18) 0.77567(19) 0.76956(12) 0.0220(4) Uani 1 1 d . . . . .
C18 C 0.5578(2) 0.8898(2) 0.75869(14) 0.0281(5) Uani 1 1 d . . . . .
H18 H 0.5159 0.9081 0.8055 0.034 Uiso 1 1 calc R . . . .
C19 C 0.5394(2) 0.9757(2) 0.68029(14) 0.0303(5) Uani 1 1 d . . . . .
H19 H 0.4855 1.0513 0.6747 0.036 Uiso 1 1 calc R . . . .
C20 C 0.59994(19) 0.9510(2) 0.60976(13) 0.0267(5) Uani 1 1 d . . . . .
H20 H 0.5856 1.0098 0.5570 0.032 Uiso 1 1 calc R . . . .
C21 C 0.68185(17) 0.83982(19) 0.61638(12) 0.0201(4) Uani 1 1 d . . . . .
C22 C 0.6616(2) 0.6837(2) 0.85669(13) 0.0291(5) Uani 1 1 d . . . . .
H22 H 0.6983 0.6014 0.8493 0.035 Uiso 1 1 calc R . . . .
C23 C 0.7631(3) 0.7294(3) 0.90434(15) 0.0547(8) Uani 1 1 d . . . . .
H23A H 0.8451 0.7385 0.8727 0.082 Uiso 1 1 calc GR . . . .
H23B H 0.7784 0.6681 0.9585 0.082 Uiso 1 1 calc GR . . . .
H23C H 0.7303 0.8106 0.9120 0.082 Uiso 1 1 calc GR . . . .
C24 C 0.5340(3) 0.6601(3) 0.90831(17) 0.0580(8) Uani 1 1 d . . . . .
H24A H 0.4978 0.7384 0.9190 0.087 Uiso 1 1 calc GR . . . .
H24B H 0.5530 0.5964 0.9611 0.087 Uiso 1 1 calc GR . . . .
H24C H 0.4706 0.6306 0.8775 0.087 Uiso 1 1 calc GR . . . .
C25 C 0.74471(19) 0.8088(2) 0.53890(12) 0.0249(4) Uani 1 1 d . . . . .
H25 H 0.8246 0.7506 0.5574 0.030 Uiso 1 1 calc R . . . .
C26 C 0.7882(2) 0.9268(2) 0.47182(14) 0.0391(6) Uani 1 1 d . . . . .
H26A H 0.8360 0.9005 0.4275 0.059 Uiso 1 1 calc GR . . . .
H26B H 0.8448 0.9717 0.4971 0.059 Uiso 1 1 calc GR . . . .
H26C H 0.7111 0.9823 0.4488 0.059 Uiso 1 1 calc GR . . . .
C27 C 0.6504(2) 0.7386(2) 0.50077(14) 0.0336(5) Uani 1 1 d . . . . .
H27A H 0.6262 0.6632 0.5430 0.050 Uiso 1 1 calc GR . . . .
H27B H 0.6940 0.7144 0.4544 0.050 Uiso 1 1 calc GR . . . .
H27C H 0.5717 0.7940 0.4809 0.050 Uiso 1 1 calc GR . . . .
C28 C 0.32913(18) 0.28946(19) 0.78241(14) 0.0254(4) Uani 1 1 d . . . . .
C29 C 0.2506(2) 0.2055(2) 0.76025(16) 0.0387(6) Uani 1 1 d . . . . .
H29 H 0.2045 0.2324 0.7095 0.046 Uiso 1 1 calc R . . . .
C30 C 0.2403(3) 0.0832(3) 0.8123(2) 0.0597(9) Uani 1 1 d . . . . .
H30 H 0.1875 0.0287 0.7961 0.072 Uiso 1 1 calc R . . . .
C31 C 0.3064(3) 0.0410(3) 0.8872(2) 0.0645(10) Uani 1 1 d . . . . .
H31 H 0.3005 -0.0423 0.9213 0.077 Uiso 1 1 calc R . . . .
C32 C 0.3821(3) 0.1231(3) 0.9119(2) 0.0614(9) Uani 1 1 d . . . . .
H32 H 0.4256 0.0958 0.9636 0.074 Uiso 1 1 calc R . . . .
C33 C 0.3934(2) 0.2459(2) 0.85992(17) 0.0432(6) Uani 1 1 d . . . . .
H33 H 0.4449 0.3004 0.8771 0.052 Uiso 1 1 calc R . . . .
C34 C 0.27376(17) 0.55873(19) 0.76267(12) 0.0196(4) Uani 1 1 d . . . . .
C35 C 0.20815(18) 0.5263(2) 0.84076(12) 0.0235(4) Uani 1 1 d . . . . .
H35 H 0.2046 0.4404 0.8703 0.028 Uiso 1 1 calc R . . . .
C36 C 0.1485(2) 0.6193(2) 0.87495(13) 0.0280(5) Uani 1 1 d . . . . .
H36 H 0.1054 0.5951 0.9271 0.034 Uiso 1 1 calc R . . . .
C37 C 0.1519(2) 0.7477(2) 0.83280(14) 0.0309(5) Uani 1 1 d . . . . .
H37 H 0.1115 0.8100 0.8560 0.037 Uiso 1 1 calc R . . . .
C38 C 0.2167(2) 0.7821(2) 0.75529(14) 0.0308(5) Uani 1 1 d . . . . .
H38 H 0.2197 0.8682 0.7261 0.037 Uiso 1 1 calc R . . . .
C39 C 0.27663(19) 0.6893(2) 0.72124(13) 0.0266(5) Uani 1 1 d . . . . .
H39 H 0.3202 0.7143 0.6693 0.032 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2079(5) . ?
Cu1 C1 1.9037(17) . ?
P1 C28 1.835(2) . ?
P1 C34 1.827(2) . ?
N1 C1 1.358(2) . ?
N1 C2 1.383(2) . ?
N1 C16 1.441(2) . ?
N2 C1 1.356(2) . ?
N2 C3 1.384(2) . ?
N2 C4 1.437(2) . ?
C2 C3 1.337(3) . ?
C4 C5 1.393(3) . ?
C4 C9 1.398(3) . ?
C5 C6 1.392(3) . ?
C5 C10 1.514(3) . ?
C6 C7 1.376(3) . ?
C7 C8 1.382(3) . ?
C8 C9 1.385(3) . ?
C9 C13 1.515(3) . ?
C10 C11 1.524(3) . ?
C10 C12 1.520(3) . ?
C13 C14 1.524(3) . ?
C13 C15 1.524(3) . ?
C16 C17 1.395(3) . ?
C16 C21 1.398(3) . ?
C17 C18 1.395(3) . ?
C17 C22 1.514(3) . ?
C18 C19 1.372(3) . ?
C19 C20 1.379(3) . ?
C20 C21 1.386(3) . ?
C21 C25 1.518(3) . ?
C22 C23 1.511(3) . ?
C22 C24 1.519(3) . ?
C25 C26 1.528(3) . ?
C25 C27 1.527(3) . ?
C28 C29 1.393(3) . ?
C28 C33 1.392(3) . ?
C29 C30 1.378(4) . ?
C30 C31 1.365(5) . ?
C31 C32 1.379(5) . ?
C32 C33 1.384(4) . ?
C34 C35 1.396(3) . ?
C34 C39 1.398(3) . ?
C35 C36 1.381(3) . ?
C36 C37 1.380(3) . ?
C37 C38 1.385(3) . ?
C38 C39 1.378(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
C1 Cu1 P1 177.09(6) . . ?
C28 P1 Cu1 105.65(6) . . ?
C34 P1 Cu1 98.83(6) . . ?
C34 P1 C28 103.23(9) . . ?
C1 N1 C2 111.42(15) . . ?
C1 N1 C16 123.95(14) . . ?
C2 N1 C16 124.62(15) . . ?
C1 N2 C3 111.47(16) . . ?
C1 N2 C4 124.77(15) . . ?
C3 N2 C4 123.74(15) . . ?
N1 C1 Cu1 127.98(13) . . ?
N2 C1 Cu1 128.39(14) . . ?
N2 C1 N1 103.63(14) . . ?
C3 C2 N1 106.77(16) . . ?
C2 C3 N2 106.70(16) . . ?
C5 C4 N2 118.70(16) . . ?
C5 C4 C9 123.61(18) . . ?
C9 C4 N2 117.68(17) . . ?
C4 C5 C10 122.75(18) . . ?
C6 C5 C4 116.72(18) . . ?
C6 C5 C10 120.51(18) . . ?
C7 C6 C5 121.2(2) . . ?
C6 C7 C8 120.5(2) . . ?
C7 C8 C9 121.0(2) . . ?
C4 C9 C13 121.54(18) . . ?
C8 C9 C4 116.97(19) . . ?
C8 C9 C13 121.42(18) . . ?
C5 C10 C11 110.24(17) . . ?
C5 C10 C12 112.15(18) . . ?
C12 C10 C11 110.82(18) . . ?
C9 C13 C14 113.48(18) . . ?
C9 C13 C15 109.89(17) . . ?
C14 C13 C15 111.01(17) . . ?
C17 C16 N1 118.38(16) . . ?
C17 C16 C21 123.36(18) . . ?
C21 C16 N1 118.25(16) . . ?
C16 C17 C18 116.63(18) . . ?
C16 C17 C22 122.56(18) . . ?
C18 C17 C22 120.78(18) . . ?
C19 C18 C17 121.23(19) . . ?
C18 C19 C20 120.7(2) . . ?
C19 C20 C21 120.90(19) . . ?
C16 C21 C25 121.24(17) . . ?
C20 C21 C16 117.18(18) . . ?
C20 C21 C25 121.49(18) . . ?
C17 C22 C24 112.76(19) . . ?
C23 C22 C17 111.06(18) . . ?
C23 C22 C24 110.3(2) . . ?
C21 C25 C26 113.18(18) . . ?
C21 C25 C27 110.55(16) . . ?
C27 C25 C26 110.34(18) . . ?
C29 C28 P1 118.24(18) . . ?
C33 C28 P1 124.43(17) . . ?
C33 C28 C29 117.3(2) . . ?
C30 C29 C28 121.1(3) . . ?
C31 C30 C29 120.9(3) . . ?
C30 C31 C32 119.4(3) . . ?
C31 C32 C33 120.1(3) . . ?
C32 C33 C28 121.3(3) . . ?
C35 C34 P1 126.06(16) . . ?
C35 C34 C39 116.90(19) . . ?
C39 C34 P1 116.90(15) . . ?
C36 C35 C34 121.29(19) . . ?
C37 C36 C35 120.9(2) . . ?
C36 C37 C38 118.8(2) . . ?
C39 C38 C37 120.4(2) . . ?
C38 C39 C34 121.76(19) . . ?


####################################################################### 
# 
# 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_s20djl03
_database_code_depnum_ccdc_archive 'CCDC 2014375'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_audit_creation_date             2020-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C47 H55 Cu N3 P S), 2(C6 H6)'
_chemical_formula_sum            'C106 H122 Cu2 N6 P2 S2'
_chemical_formula_weight         1733.23
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'pale yellow block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.7653(4)
_cell_length_b                   16.7976(3)
_cell_length_c                   17.4582(3)
_cell_angle_alpha                99.1230(10)
_cell_angle_beta                 103.295(2)
_cell_angle_gamma                92.374(2)
_cell_volume                     4708.68(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23688
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2070
_cell_measurement_theta_min      2.6760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.152
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39170
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.418
_diffrn_reflns_theta_min         2.673
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16924
_reflns_number_total             18602
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         18602
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.011
_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)+(0.0390P)²+1.9290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0862
_refine_special_details          
;
There are 2 molecules of the copper complex and 2 molecules of benzene in 
the asymmetric unit. Complex molecule based on Cu2 is entirely ordered as 
is the benzene moiety containing C95. They molecule based on Cu1, sulphur 
atom was seen to be disordered over three positions in a 65:27:8 ratio 
while the benzene molecule based on C 1 0 1 was treated for disorder 
in a 70:30 ratio. Distance and ADP restraints were employed in 
disordered regions to assist convergence.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cu1-S1 \\sim Cu1-S1A
 with sigma of 0.02
 S1-C29 \\sim S1A-C29
 with sigma of 0.02
 C101-C106 \\sim C1B-C1C
 with sigma of 0.02
 C101-C102 \\sim C1B-C1A
 with sigma of 0.02
 C106-C105 \\sim C1C-C1D
 with sigma of 0.02
 C105-C104 \\sim C1D-C1E
 with sigma of 0.02
 C104-C103 \\sim C1E-C1F
 with sigma of 0.02
 C103-C102 \\sim C1F-C1A
 with sigma of 0.02
 C101-C105 \\sim C1B-C1D
 with sigma of 0.04
 C101-C103 \\sim C1B-C1F
 with sigma of 0.04
 C106-C104 \\sim C1C-C1E
 with sigma of 0.04
 C106-C102 \\sim C1C-C1A
 with sigma of 0.04
 C105-C103 \\sim C1D-C1F
 with sigma of 0.04
 C104-C102 \\sim C1E-C1A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(S1) = Uanis(S1A)
4. Others
 1*[Sof(Cu1)+Sof(P1)+Sof(N1)+Sof(N2)+Sof(N3)+Sof(C1)+Sof(C2)+Sof(H2A)+Sof(H2B)+
 Sof(C3)+Sof(H3A)+Sof(H3B)+Sof(C4)+Sof(H4A)+Sof(H4B)+Sof(C5)+Sof(C6)+Sof(C7)+
 Sof(H7)+Sof(C8)+Sof(H8)+Sof(C9)+Sof(H9)+Sof(C10)+Sof(C11)+Sof(H11)+Sof(C12)+
 Sof(H12A)+Sof(H12B)+Sof(H12C)+Sof(C13)+Sof(H13A)+Sof(H13B)+Sof(H13C)+Sof(C14)+
 Sof(H14)+Sof(C15)+Sof(H15A)+Sof(H15B)+Sof(H15C)+Sof(C16)+Sof(H16A)+Sof(H16B)+
 Sof(H16C)+Sof(C17)+Sof(C18)+Sof(C19)+Sof(H19)+Sof(C20)+Sof(H20)+Sof(C21)+
 Sof(H21)+Sof(C22)+Sof(C23)+Sof(H23)+Sof(C24)+Sof(H24A)+Sof(H24B)+Sof(H24C)+
 Sof(C25)+Sof(H25A)+Sof(H25B)+Sof(H25C)+Sof(C26)+Sof(H26)+Sof(C27)+Sof(H27A)+
 Sof(H27B)+Sof(H27C)+Sof(C28)+Sof(H28A)+Sof(H28B)+Sof(H28C)+Sof(C29)+Sof(C30)+
 Sof(C31)+Sof(H31)+Sof(C32)+Sof(H32)+Sof(C33)+Sof(H33)+Sof(C34)+Sof(H34)+
 Sof(C35)+Sof(H35)+Sof(C36)+Sof(C37)+Sof(H37)+Sof(C38)+Sof(H38)+Sof(C39)+
 Sof(H39)+Sof(C40)+Sof(H40)+Sof(C41)+Sof(H41)+Sof(C42)+Sof(C43)+Sof(H43)+
 Sof(C44)+Sof(H44)+Sof(C45)+Sof(H45)+Sof(C46)+Sof(H46)+Sof(C47)+Sof(H47)+
 Sof(S1)+Sof(S1A)+Sof(S1B)+Sof(Cu2)+Sof(S2)+Sof(P2)+Sof(N4)+Sof(N5)+Sof(N6)+
 Sof(C48)+Sof(C49)+Sof(H49A)+Sof(H49B)+Sof(C50)+Sof(H50A)+Sof(H50B)+Sof(C51)+
 Sof(H51A)+Sof(H51B)+Sof(C52)+Sof(C53)+Sof(C54)+Sof(H54)+Sof(C55)+Sof(H55)+
 Sof(C56)+Sof(H56)+Sof(C57)+Sof(C58)+Sof(H58)+Sof(C59)+Sof(H59A)+Sof(H59B)+
 Sof(H59C)+Sof(C60)+Sof(H60A)+Sof(H60B)+Sof(H60C)+Sof(C61)+Sof(H61)+Sof(C62)+
 Sof(H62A)+Sof(H62B)+Sof(H62C)+Sof(C63)+Sof(H63A)+Sof(H63B)+Sof(H63C)+Sof(C64)+
 Sof(C65)+Sof(C66)+Sof(H66)+Sof(C67)+Sof(H67)+Sof(C68)+Sof(H68)+Sof(C69)+
 Sof(C70)+Sof(H70)+Sof(C71)+Sof(H71A)+Sof(H71B)+Sof(H71C)+Sof(C72)+Sof(H72A)+
 Sof(H72B)+Sof(H72C)+Sof(C73)+Sof(H73)+Sof(C74)+Sof(H74A)+Sof(H74B)+Sof(H74C)+
 Sof(C75)+Sof(H75A)+Sof(H75B)+Sof(H75C)+Sof(C76)+Sof(C77)+Sof(C78)+Sof(H78)+
 Sof(C79)+Sof(H79)+Sof(C80)+Sof(H80)+Sof(C81)+Sof(H81)+Sof(C82)+Sof(H82)+
 Sof(C83)+Sof(C84)+Sof(H84)+Sof(C85)+Sof(H85)+Sof(C86)+Sof(H86)+Sof(C87)+
 Sof(H87)+Sof(C88)+Sof(H88)+Sof(C89)+Sof(C90)+Sof(H90)+Sof(C91)+Sof(H91)+
 Sof(C92)+Sof(H92)+Sof(C93)+Sof(H93)+Sof(C94)+Sof(H94)+Sof(C1A)+Sof(H1A)+
 Sof(C1B)+Sof(H1B)+Sof(C1C)+Sof(H1C)+Sof(C1D)+Sof(H1D)+Sof(C1E)+Sof(H1E)+
 Sof(C1F)+Sof(H1F)+Sof(C101)+Sof(H101)+Sof(C106)+Sof(H106)+Sof(C105)+Sof(H105)+
 Sof(C104)+Sof(H104)+Sof(C103)+Sof(H103)+Sof(C102)+Sof(H102)+Sof(C95)+Sof(H95)+
 Sof(C96)+Sof(H96)+Sof(C97)+Sof(H97)+Sof(C98)+Sof(H98)+Sof(C99)+Sof(H99)+
 Sof(C100)+Sof(H100)+Sof(Q1)+Sof(Q2)+Sof(Q3)]=1 with esd of 0
 Fixed Sof: S1(0.65) S1A(0.27) S1B(0.08) C1A(0.3) H1A(0.3) C1B(0.3) H1B(0.3)
 C1C(0.3) H1C(0.3) C1D(0.3) H1D(0.3) C1E(0.3) H1E(0.3) C1F(0.3) H1F(0.3)
 C101(0.7) H101(0.7) C106(0.7) H106(0.7) C105(0.7) H105(0.7) C104(0.7)
 H104(0.7) C103(0.7) H103(0.7) C102(0.7) H102(0.7)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C58(H58), C61(H61), C70(H70), C73(H73)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C49(H49A,H49B), C50(H50A,H50B),
 C51(H51A,H51B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C54(H54), C55(H55),
 C56(H56), C66(H66), C67(H67), C68(H68), C78(H78), C79(H79), C80(H80), C81(H81),
  C82(H82), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C90(H90),
 C91(H91), C92(H92), C93(H93), C94(H94), C1A(H1A), C1B(H1B), C1C(H1C), C1D(H1D),
  C1E(H1E), C1F(H1F), C101(H101), C106(H106), C105(H105), C104(H104),
 C103(H103), C102(H102), C95(H95), C96(H96), C97(H97), C98(H98), C99(H99),
 C100(H100)
5.d Fitted hexagon refined as free rotating group:
 C1A(C1B,C1C,C1D,C1E,C1F), C101(C106,C105,C104,C103,C102)
5.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,
 H74C), C75(H75A,H75B,H75C)
;
_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 0.56464(2) -0.10555(2) 0.74300(2) 0.02487(5) Uani 1 1 d D . . . .
P1 P 0.43684(2) -0.07744(2) 0.76698(2) 0.02392(8) Uani 1 1 d . . . . .
N1 N 0.65070(7) -0.22097(7) 0.66003(7) 0.0214(2) Uani 1 1 d . . . . .
N2 N 0.70652(7) -0.19124(7) 0.79484(7) 0.0215(2) Uani 1 1 d . . . . .
N3 N 0.44098(8) 0.08878(8) 0.81916(8) 0.0317(3) Uani 1 1 d . . . . .
C1 C 0.64690(8) -0.18073(8) 0.73188(8) 0.0200(3) Uani 1 1 d . . . . .
C2 C 0.71488(9) -0.27516(9) 0.64586(9) 0.0277(3) Uani 1 1 d . . . . .
H2A H 0.7245 -0.2734 0.5934 0.033 Uiso 1 1 calc R . . . .
H2B H 0.6967 -0.3303 0.6474 0.033 Uiso 1 1 calc R . . . .
C3 C 0.79363(9) -0.24900(9) 0.70903(9) 0.0281(3) Uani 1 1 d . . . . .
H3A H 0.8163 -0.1971 0.7025 0.034 Uiso 1 1 calc R . . . .
H3B H 0.8337 -0.2883 0.7037 0.034 Uiso 1 1 calc R . . . .
C4 C 0.77532(9) -0.24231(9) 0.79049(9) 0.0274(3) Uani 1 1 d . . . . .
H4A H 0.7612 -0.2958 0.8003 0.033 Uiso 1 1 calc R . . . .
H4B H 0.8238 -0.2188 0.8313 0.033 Uiso 1 1 calc R . . . .
C5 C 0.58622(9) -0.21552(8) 0.59052(8) 0.0236(3) Uani 1 1 d . . . . .
C6 C 0.59677(10) -0.15790(9) 0.54298(9) 0.0304(3) Uani 1 1 d . . . . .
C7 C 0.53525(12) -0.15684(11) 0.47408(10) 0.0392(4) Uani 1 1 d . . . . .
H7 H 0.5402 -0.1182 0.4424 0.047 Uiso 1 1 calc R . . . .
C8 C 0.46733(12) -0.21185(12) 0.45214(10) 0.0425(4) Uani 1 1 d . . . . .
H8 H 0.4277 -0.2110 0.4053 0.051 Uiso 1 1 calc R . . . .
C9 C 0.45813(10) -0.26810(11) 0.49939(10) 0.0380(4) Uani 1 1 d . . . . .
H9 H 0.4119 -0.3048 0.4842 0.046 Uiso 1 1 calc R . . . .
C10 C 0.51707(9) -0.27118(9) 0.56996(9) 0.0292(3) Uani 1 1 d . . . . .
C11 C 0.67235(12) -0.09867(10) 0.56387(10) 0.0398(4) Uani 1 1 d . . . . .
H11 H 0.7038 -0.1027 0.6177 0.048 Uiso 1 1 calc R . . . .
C12 C 0.64883(17) -0.01157(12) 0.56434(15) 0.0637(6) Uani 1 1 d . . . . .
H12A H 0.6224 -0.0050 0.5110 0.096 Uiso 1 1 calc GR . . . .
H12B H 0.6975 0.0250 0.5838 0.096 Uiso 1 1 calc GR . . . .
H12C H 0.6118 -0.0001 0.5985 0.096 Uiso 1 1 calc GR . . . .
C13 C 0.72776(14) -0.11914(12) 0.50580(14) 0.0538(5) Uani 1 1 d . . . . .
H13A H 0.7436 -0.1733 0.5069 0.081 Uiso 1 1 calc GR . . . .
H13B H 0.7760 -0.0820 0.5215 0.081 Uiso 1 1 calc GR . . . .
H13C H 0.6983 -0.1150 0.4527 0.081 Uiso 1 1 calc GR . . . .
C14 C 0.50439(10) -0.33344(9) 0.62104(10) 0.0349(3) Uani 1 1 d . . . . .
H14 H 0.5515 -0.3262 0.6674 0.042 Uiso 1 1 calc R . . . .
C15 C 0.42648(14) -0.32214(12) 0.65189(14) 0.0536(5) Uani 1 1 d . . . . .
H15A H 0.4300 -0.2688 0.6826 0.080 Uiso 1 1 calc GR . . . .
H15B H 0.4212 -0.3616 0.6850 0.080 Uiso 1 1 calc GR . . . .
H15C H 0.3794 -0.3289 0.6074 0.080 Uiso 1 1 calc GR . . . .
C16 C 0.50153(11) -0.41906(10) 0.57496(13) 0.0453(4) Uani 1 1 d . . . . .
H16A H 0.4548 -0.4281 0.5300 0.068 Uiso 1 1 calc GR . . . .
H16B H 0.4971 -0.4574 0.6094 0.068 Uiso 1 1 calc GR . . . .
H16C H 0.5509 -0.4255 0.5564 0.068 Uiso 1 1 calc GR . . . .
C17 C 0.70087(9) -0.15756(8) 0.87465(8) 0.0233(3) Uani 1 1 d . . . . .
C18 C 0.75085(10) -0.08760(9) 0.91530(9) 0.0278(3) Uani 1 1 d . . . . .
C19 C 0.74567(11) -0.05761(10) 0.99307(9) 0.0348(3) Uani 1 1 d . . . . .
H19 H 0.7781 -0.0112 1.0212 0.042 Uiso 1 1 calc R . . . .
C20 C 0.69325(11) -0.09563(10) 1.02900(9) 0.0361(4) Uani 1 1 d . . . . .
H20 H 0.6898 -0.0741 1.0805 0.043 Uiso 1 1 calc R . . . .
C21 C 0.64604(10) -0.16544(10) 0.98861(9) 0.0320(3) Uani 1 1 d . . . . .
H21 H 0.6113 -0.1907 1.0136 0.038 Uiso 1 1 calc R . . . .
C22 C 0.64927(9) -0.19896(9) 0.91096(8) 0.0260(3) Uani 1 1 d . . . . .
C23 C 0.80977(10) -0.04435(9) 0.87802(9) 0.0326(3) Uani 1 1 d . . . . .
H23 H 0.8058 -0.0742 0.8241 0.039 Uiso 1 1 calc R . . . .
C24 C 0.78687(12) 0.04165(11) 0.87112(12) 0.0460(4) Uani 1 1 d . . . . .
H24A H 0.7312 0.0401 0.8405 0.069 Uiso 1 1 calc GR . . . .
H24B H 0.8231 0.0667 0.8449 0.069 Uiso 1 1 calc GR . . . .
H24C H 0.7919 0.0723 0.9235 0.069 Uiso 1 1 calc GR . . . .
C25 C 0.89890(11) -0.04257(12) 0.92645(12) 0.0473(4) Uani 1 1 d . . . . .
H25A H 0.9045 -0.0118 0.9789 0.071 Uiso 1 1 calc GR . . . .
H25B H 0.9352 -0.0180 0.9000 0.071 Uiso 1 1 calc GR . . . .
H25C H 0.9128 -0.0968 0.9307 0.071 Uiso 1 1 calc GR . . . .
C26 C 0.60062(10) -0.27879(9) 0.87074(9) 0.0307(3) Uani 1 1 d . . . . .
H26 H 0.6049 -0.2887 0.8150 0.037 Uiso 1 1 calc R . . . .
C27 C 0.51010(12) -0.27797(13) 0.87012(16) 0.0573(5) Uani 1 1 d . . . . .
H27A H 0.5037 -0.2721 0.9239 0.086 Uiso 1 1 calc GR . . . .
H27B H 0.4814 -0.3278 0.8397 0.086 Uiso 1 1 calc GR . . . .
H27C H 0.4878 -0.2335 0.8463 0.086 Uiso 1 1 calc GR . . . .
C28 C 0.63711(13) -0.34829(11) 0.90967(12) 0.0495(5) Uani 1 1 d . . . . .
H28A H 0.6937 -0.3499 0.9076 0.074 Uiso 1 1 calc GR . . . .
H28B H 0.6072 -0.3984 0.8816 0.074 Uiso 1 1 calc GR . . . .
H28C H 0.6334 -0.3404 0.9644 0.074 Uiso 1 1 calc GR . . . .
C29 C 0.47378(8) 0.03065(8) 0.78516(9) 0.0242(3) Uani 1 1 d D . . . .
C30 C 0.47301(9) 0.16939(9) 0.82108(9) 0.0279(3) Uani 1 1 d . . . . .
C31 C 0.46749(10) 0.20189(10) 0.75226(10) 0.0351(3) Uani 1 1 d . . . . .
H31 H 0.4457 0.1697 0.7027 0.042 Uiso 1 1 calc R . . . .
C32 C 0.49420(12) 0.28222(11) 0.75661(12) 0.0444(4) Uani 1 1 d . . . . .
H32 H 0.4898 0.3038 0.7101 0.053 Uiso 1 1 calc R . . . .
C33 C 0.52739(12) 0.33021(10) 0.83015(14) 0.0479(5) Uani 1 1 d . . . . .
H33 H 0.5454 0.3840 0.8332 0.058 Uiso 1 1 calc R . . . .
C34 C 0.53365(11) 0.29799(10) 0.89848(12) 0.0432(4) Uani 1 1 d . . . . .
H34 H 0.5565 0.3300 0.9479 0.052 Uiso 1 1 calc R . . . .
C35 C 0.50618(10) 0.21809(10) 0.89454(10) 0.0332(3) Uani 1 1 d . . . . .
H35 H 0.5100 0.1971 0.9413 0.040 Uiso 1 1 calc R . . . .
C36 C 0.35093(9) -0.08195(9) 0.67990(9) 0.0281(3) Uani 1 1 d . . . . .
C37 C 0.28089(11) -0.04180(12) 0.68457(11) 0.0422(4) Uani 1 1 d . . . . .
H37 H 0.2776 -0.0105 0.7325 0.051 Uiso 1 1 calc R . . . .
C38 C 0.21596(12) -0.04834(14) 0.61786(13) 0.0523(5) Uani 1 1 d . . . . .
H38 H 0.1690 -0.0216 0.6211 0.063 Uiso 1 1 calc R . . . .
C39 C 0.22096(12) -0.09462(13) 0.54642(11) 0.0504(5) Uani 1 1 d . . . . .
H39 H 0.1772 -0.0993 0.5018 0.060 Uiso 1 1 calc R . . . .
C40 C 0.29011(13) -0.13360(12) 0.54113(11) 0.0461(4) Uani 1 1 d . . . . .
H40 H 0.2932 -0.1646 0.4930 0.055 Uiso 1 1 calc R . . . .
C41 C 0.35539(11) -0.12694(10) 0.60745(10) 0.0350(3) Uani 1 1 d . . . . .
H41 H 0.4026 -0.1528 0.6034 0.042 Uiso 1 1 calc R . . . .
C42 C 0.38532(9) -0.09797(8) 0.84413(9) 0.0253(3) Uani 1 1 d . . . . .
C43 C 0.31737(12) -0.15357(13) 0.82680(11) 0.0506(5) Uani 1 1 d . . . . .
H43 H 0.2924 -0.1753 0.7739 0.061 Uiso 1 1 calc R . . . .
C44 C 0.28634(13) -0.17714(14) 0.88770(12) 0.0556(6) Uani 1 1 d . . . . .
H44 H 0.2409 -0.2146 0.8753 0.067 Uiso 1 1 calc R . . . .
C45 C 0.32232(11) -0.14542(11) 0.96614(10) 0.0390(4) Uani 1 1 d . . . . .
H45 H 0.3018 -0.1617 1.0069 0.047 Uiso 1 1 calc R . . . .
C46 C 0.38843(12) -0.08980(11) 0.98378(10) 0.0435(4) Uani 1 1 d . . . . .
H46 H 0.4122 -0.0672 1.0367 0.052 Uiso 1 1 calc R . . . .
C47 C 0.42045(11) -0.06672(10) 0.92323(10) 0.0387(4) Uani 1 1 d . . . . .
H47 H 0.4663 -0.0296 0.9363 0.046 Uiso 1 1 calc R . . . .
S1 S 0.55373(10) 0.02971(10) 0.73491(5) 0.0328(3) Uani 0.65 1 d D . P A 1
S1A S 0.5663(3) 0.0310(3) 0.7601(3) 0.0328(3) Uani 0.27 1 d D . P A 2
S1B S 0.5796(3) 0.0316(3) 0.7977(5) 0.0312(11) Uani 0.08 1 d . . P A 3
Cu2 Cu 0.10303(2) 0.41691(2) 0.73634(2) 0.03161(6) Uani 1 1 d . . . . .
S2 S -0.02909(2) 0.42701(2) 0.68621(2) 0.02794(8) Uani 1 1 d . . . . .
P2 P 0.07999(2) 0.56957(2) 0.75937(2) 0.02876(8) Uani 1 1 d . . . . .
N4 N 0.19988(7) 0.28608(7) 0.69710(7) 0.0223(2) Uani 1 1 d . . . . .
N5 N 0.22368(7) 0.33468(7) 0.83107(7) 0.0221(2) Uani 1 1 d . . . . .
N6 N -0.08904(8) 0.57318(7) 0.72801(8) 0.0307(3) Uani 1 1 d . . . . .
C48 C 0.18483(8) 0.34066(8) 0.75634(8) 0.0217(3) Uani 1 1 d . . . . .
C49 C 0.27995(9) 0.27227(9) 0.85273(9) 0.0282(3) Uani 1 1 d . . . . .
H49A H 0.2758 0.2592 0.9039 0.034 Uiso 1 1 calc R . . . .
H49B H 0.3362 0.2927 0.8576 0.034 Uiso 1 1 calc R . . . .
C50 C 0.25831(9) 0.19703(9) 0.78957(9) 0.0269(3) Uani 1 1 d . . . . .
H50A H 0.2056 0.1716 0.7903 0.032 Uiso 1 1 calc R . . . .
H50B H 0.2995 0.1588 0.8002 0.032 Uiso 1 1 calc R . . . .
C51 C 0.25446(9) 0.22030(9) 0.70853(9) 0.0271(3) Uani 1 1 d . . . . .
H51A H 0.3092 0.2379 0.7050 0.032 Uiso 1 1 calc R . . . .
H51B H 0.2339 0.1738 0.6669 0.032 Uiso 1 1 calc R . . . .
C52 C 0.21049(9) 0.39171(9) 0.89731(8) 0.0248(3) Uani 1 1 d . . . . .
C53 C 0.15076(10) 0.37046(10) 0.93659(9) 0.0304(3) Uani 1 1 d . . . . .
C54 C 0.14258(12) 0.42437(11) 1.00340(10) 0.0403(4) Uani 1 1 d . . . . .
H54 H 0.1027 0.4123 1.0300 0.048 Uiso 1 1 calc R . . . .
C55 C 0.19266(13) 0.49527(11) 1.03072(11) 0.0452(4) Uani 1 1 d . . . . .
H55 H 0.1871 0.5299 1.0761 0.054 Uiso 1 1 calc R . . . .
C56 C 0.25090(12) 0.51497(10) 0.99099(10) 0.0405(4) Uani 1 1 d . . . . .
H56 H 0.2842 0.5630 1.0100 0.049 Uiso 1 1 calc R . . . .
C57 C 0.26090(10) 0.46430(9) 0.92266(9) 0.0304(3) Uani 1 1 d . . . . .
C58 C 0.09592(10) 0.29242(10) 0.90906(10) 0.0353(3) Uani 1 1 d . . . . .
H58 H 0.1116 0.2624 0.8626 0.042 Uiso 1 1 calc R . . . .
C59 C 0.00566(11) 0.30915(14) 0.88288(12) 0.0499(5) Uani 1 1 d . . . . .
H59A H -0.0115 0.3380 0.9276 0.075 Uiso 1 1 calc GR . . . .
H59B H -0.0275 0.2588 0.8633 0.075 Uiso 1 1 calc GR . . . .
H59C H -0.0008 0.3412 0.8412 0.075 Uiso 1 1 calc GR . . . .
C60 C 0.10822(12) 0.23935(12) 0.97438(12) 0.0452(4) Uani 1 1 d . . . . .
H60A H 0.1650 0.2285 0.9889 0.068 Uiso 1 1 calc GR . . . .
H60B H 0.0747 0.1893 0.9545 0.068 Uiso 1 1 calc GR . . . .
H60C H 0.0926 0.2672 1.0204 0.068 Uiso 1 1 calc GR . . . .
C61 C 0.32440(10) 0.48870(10) 0.87977(10) 0.0355(3) Uani 1 1 d . . . . .
H61 H 0.3172 0.4501 0.8298 0.043 Uiso 1 1 calc R . . . .
C62 C 0.31363(11) 0.57353(12) 0.85881(13) 0.0481(5) Uani 1 1 d . . . . .
H62A H 0.2581 0.5761 0.8294 0.072 Uiso 1 1 calc GR . . . .
H62B H 0.3509 0.5848 0.8269 0.072 Uiso 1 1 calc GR . . . .
H62C H 0.3251 0.6128 0.9071 0.072 Uiso 1 1 calc GR . . . .
C63 C 0.41149(11) 0.48532(12) 0.92989(13) 0.0478(4) Uani 1 1 d . . . . .
H63A H 0.4200 0.5229 0.9791 0.072 Uiso 1 1 calc GR . . . .
H63B H 0.4506 0.4994 0.9008 0.072 Uiso 1 1 calc GR . . . .
H63C H 0.4186 0.4316 0.9412 0.072 Uiso 1 1 calc GR . . . .
C64 C 0.16634(9) 0.29395(9) 0.61510(8) 0.0241(3) Uani 1 1 d . . . . .
C65 C 0.09614(9) 0.24487(9) 0.57136(9) 0.0289(3) Uani 1 1 d . . . . .
C66 C 0.06461(10) 0.25454(11) 0.49246(9) 0.0372(4) Uani 1 1 d . . . . .
H66 H 0.0170 0.2239 0.4625 0.045 Uiso 1 1 calc R . . . .
C67 C 0.10287(11) 0.30889(11) 0.45809(9) 0.0389(4) Uani 1 1 d . . . . .
H67 H 0.0805 0.3152 0.4057 0.047 Uiso 1 1 calc R . . . .
C68 C 0.17433(11) 0.35392(10) 0.50138(9) 0.0344(3) Uani 1 1 d . . . . .
H68 H 0.2004 0.3894 0.4772 0.041 Uiso 1 1 calc R . . . .
C69 C 0.20824(9) 0.34721(9) 0.58086(9) 0.0275(3) Uani 1 1 d . . . . .
C70 C 0.05384(10) 0.18305(10) 0.60718(9) 0.0326(3) Uani 1 1 d . . . . .
H70 H 0.0897 0.1789 0.6591 0.039 Uiso 1 1 calc R . . . .
C71 C -0.02757(13) 0.21006(11) 0.62144(16) 0.0568(6) Uani 1 1 d . . . . .
H71A H -0.0181 0.2601 0.6586 0.085 Uiso 1 1 calc GR . . . .
H71B H -0.0533 0.1695 0.6429 0.085 Uiso 1 1 calc GR . . . .
H71C H -0.0628 0.2176 0.5718 0.085 Uiso 1 1 calc GR . . . .
C72 C 0.04048(14) 0.09922(11) 0.55545(13) 0.0497(5) Uani 1 1 d . . . . .
H72A H 0.0017 0.1006 0.5058 0.075 Uiso 1 1 calc GR . . . .
H72B H 0.0195 0.0611 0.5830 0.075 Uiso 1 1 calc GR . . . .
H72C H 0.0918 0.0832 0.5450 0.075 Uiso 1 1 calc GR . . . .
C73 C 0.28784(10) 0.39603(9) 0.62612(10) 0.0317(3) Uani 1 1 d . . . . .
H73 H 0.3041 0.3795 0.6785 0.038 Uiso 1 1 calc R . . . .
C74 C 0.27610(14) 0.48594(11) 0.64014(15) 0.0558(5) Uani 1 1 d . . . . .
H74A H 0.2595 0.5038 0.5897 0.084 Uiso 1 1 calc GR . . . .
H74B H 0.3269 0.5153 0.6702 0.084 Uiso 1 1 calc GR . . . .
H74C H 0.2345 0.4956 0.6694 0.084 Uiso 1 1 calc GR . . . .
C75 C 0.35720(11) 0.37888(12) 0.58343(12) 0.0438(4) Uani 1 1 d . . . . .
H75A H 0.3632 0.3218 0.5748 0.066 Uiso 1 1 calc GR . . . .
H75B H 0.4077 0.4069 0.6158 0.066 Uiso 1 1 calc GR . . . .
H75C H 0.3441 0.3972 0.5329 0.066 Uiso 1 1 calc GR . . . .
C76 C -0.02884(9) 0.53001(8) 0.72204(9) 0.0254(3) Uani 1 1 d . . . . .
C77 C -0.17044(9) 0.53584(8) 0.70238(10) 0.0283(3) Uani 1 1 d . . . . .
C78 C -0.21989(10) 0.54170(10) 0.75660(11) 0.0350(3) Uani 1 1 d . . . . .
H78 H -0.1992 0.5693 0.8085 0.042 Uiso 1 1 calc R . . . .
C79 C -0.30029(11) 0.50644(11) 0.73360(13) 0.0447(4) Uani 1 1 d . . . . .
H79 H -0.3328 0.5099 0.7704 0.054 Uiso 1 1 calc R . . . .
C80 C -0.33203(11) 0.46630(12) 0.65634(13) 0.0467(4) Uani 1 1 d . . . . .
H80 H -0.3856 0.4425 0.6412 0.056 Uiso 1 1 calc R . . . .
C81 C -0.28377(11) 0.46175(11) 0.60187(11) 0.0421(4) Uani 1 1 d . . . . .
H81 H -0.3053 0.4354 0.5496 0.051 Uiso 1 1 calc R . . . .
C82 C -0.20328(10) 0.49615(10) 0.62438(10) 0.0333(3) Uani 1 1 d . . . . .
H82 H -0.1712 0.4927 0.5872 0.040 Uiso 1 1 calc R . . . .
C83 C 0.07848(10) 0.66135(10) 0.83087(9) 0.0333(3) Uani 1 1 d . . . . .
C84 C 0.11457(12) 0.66244(15) 0.91126(11) 0.0526(5) Uani 1 1 d . . . . .
H84 H 0.1393 0.6174 0.9274 0.063 Uiso 1 1 calc R . . . .
C85 C 0.11364(14) 0.7311(2) 0.96773(12) 0.0724(8) Uani 1 1 d . . . . .
H85 H 0.1386 0.7320 1.0213 0.087 Uiso 1 1 calc R . . . .
C86 C 0.07600(15) 0.79723(18) 0.94443(14) 0.0710(8) Uani 1 1 d . . . . .
H86 H 0.0751 0.8426 0.9823 0.085 Uiso 1 1 calc R . . . .
C87 C 0.03991(14) 0.79668(13) 0.86587(14) 0.0575(6) Uani 1 1 d . . . . .
H87 H 0.0145 0.8417 0.8505 0.069 Uiso 1 1 calc R . . . .
C88 C 0.04089(11) 0.72969(10) 0.80888(11) 0.0398(4) Uani 1 1 d . . . . .
H88 H 0.0163 0.7301 0.7555 0.048 Uiso 1 1 calc R . . . .
C89 C 0.10350(9) 0.61137(8) 0.67560(9) 0.0266(3) Uani 1 1 d . . . . .
C90 C 0.06600(11) 0.57982(10) 0.59688(10) 0.0383(4) Uani 1 1 d . . . . .
H90 H 0.0238 0.5389 0.5852 0.046 Uiso 1 1 calc R . . . .
C91 C 0.09068(12) 0.60863(12) 0.53488(11) 0.0447(4) Uani 1 1 d . . . . .
H91 H 0.0643 0.5873 0.4822 0.054 Uiso 1 1 calc R . . . .
C92 C 0.15356(11) 0.66822(11) 0.55049(11) 0.0396(4) Uani 1 1 d . . . . .
H92 H 0.1701 0.6869 0.5087 0.047 Uiso 1 1 calc R . . . .
C93 C 0.19201(12) 0.70016(11) 0.62856(11) 0.0427(4) Uani 1 1 d . . . . .
H93 H 0.2346 0.7407 0.6396 0.051 Uiso 1 1 calc R . . . .
C94 C 0.16741(11) 0.67202(10) 0.69070(10) 0.0377(4) Uani 1 1 d . . . . .
H94 H 0.1939 0.6939 0.7432 0.045 Uiso 1 1 calc R . . . .
C1A C -0.0822(6) 0.9844(9) 0.6960(7) 0.074(4) Uani 0.3 1 d D . P B 2
H1A H -0.1377 0.9815 0.6705 0.089 Uiso 0.3 1 calc R . P B 2
C1B C -0.0364(10) 0.9189(7) 0.6819(9) 0.090(8) Uani 0.3 1 d DG . P B 2
H1B H -0.0612 0.8722 0.6470 0.108 Uiso 0.3 1 calc R . P B 2
C1C C 0.0465(9) 0.9231(6) 0.7200(10) 0.096(8) Uani 0.3 1 d DG . P B 2
H1C H 0.0772 0.8793 0.7106 0.116 Uiso 0.3 1 calc R . P B 2
C1D C 0.0837(5) 0.9929(8) 0.7722(8) 0.064(3) Uani 0.3 1 d DG . P B 2
H1D H 0.1392 0.9958 0.7977 0.077 Uiso 0.3 1 calc R . P B 2
C1E C 0.0379(7) 1.0584(5) 0.7863(6) 0.054(3) Uani 0.3 1 d DG . P B 2
H1E H 0.0627 1.1051 0.8212 0.065 Uiso 0.3 1 calc R . P B 2
C1F C -0.0451(7) 1.0542(6) 0.7482(7) 0.057(3) Uani 0.3 1 d DG . P B 2
H1F H -0.0757 1.0980 0.7576 0.068 Uiso 0.3 1 calc R . P B 2
C101 C 0.0355(4) 0.9118(3) 0.7060(4) 0.076(2) Uani 0.7 1 d D . P C 1
H101 H 0.0515 0.8631 0.6832 0.091 Uiso 0.7 1 calc R . P C 1
C106 C 0.0912(3) 0.9633(4) 0.7669(4) 0.0786(18) Uani 0.7 1 d DG . P C 1
H106 H 0.1444 0.9489 0.7848 0.094 Uiso 0.7 1 calc R . P C 1
C105 C 0.0673(3) 1.0362(3) 0.8010(2) 0.0668(15) Uani 0.7 1 d DG . P C 1
H105 H 0.1045 1.0706 0.8417 0.080 Uiso 0.7 1 calc R . P C 1
C104 C -0.0123(4) 1.0576(2) 0.7743(3) 0.0713(17) Uani 0.7 1 d DG . P C 1
H104 H -0.0282 1.1063 0.7971 0.086 Uiso 0.7 1 calc R . P C 1
C103 C -0.0679(3) 1.0061(4) 0.7134(3) 0.0708(17) Uani 0.7 1 d DG . P C 1
H103 H -0.1211 1.0205 0.6955 0.085 Uiso 0.7 1 calc R . P C 1
C102 C -0.0441(4) 0.9333(4) 0.6793(3) 0.0645(19) Uani 0.7 1 d DG . P C 1
H102 H -0.0813 0.8988 0.6386 0.077 Uiso 0.7 1 calc R . P C 1
C95 C -0.18955(12) 0.27785(12) 0.71167(14) 0.0508(5) Uani 1 1 d . . . . .
H95 H -0.1537 0.2965 0.6838 0.061 Uiso 1 1 calc R . . . .
C96 C -0.22550(12) 0.19976(13) 0.68939(11) 0.0470(4) Uani 1 1 d . . . . .
H96 H -0.2129 0.1652 0.6474 0.056 Uiso 1 1 calc R . . . .
C97 C -0.28029(11) 0.17311(11) 0.72979(11) 0.0414(4) Uani 1 1 d . . . . .
H97 H -0.3051 0.1207 0.7143 0.050 Uiso 1 1 calc R . . . .
C98 C -0.29841(12) 0.22284(11) 0.79206(12) 0.0447(4) Uani 1 1 d . . . . .
H98 H -0.3358 0.2048 0.8188 0.054 Uiso 1 1 calc R . . . .
C99 C -0.26075(14) 0.30015(13) 0.81501(17) 0.0659(7) Uani 1 1 d . . . . .
H99 H -0.2719 0.3341 0.8581 0.079 Uiso 1 1 calc R . . . .
C100 C -0.20643(13) 0.32767(11) 0.77442(17) 0.0633(7) Uani 1 1 d . . . . .
H100 H -0.1815 0.3801 0.7900 0.076 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.3286(4) . ?
Cu1 C1 1.9298(13) . ?
Cu1 S1 2.3107(17) . ?
Cu1 S1A 2.264(5) . ?
Cu1 S1B 2.330(5) . ?
P1 C29 1.8479(14) . ?
P1 C36 1.8272(16) . ?
P1 C42 1.8267(15) . ?
N1 C1 1.3438(17) . ?
N1 C2 1.4763(17) . ?
N1 C5 1.4456(18) . ?
N2 C1 1.3450(18) . ?
N2 C4 1.4743(17) . ?
N2 C17 1.4442(17) . ?
N3 C29 1.2724(18) . ?
N3 C30 1.4283(19) . ?
C2 C3 1.510(2) . ?
C3 C4 1.511(2) . ?
C5 C6 1.402(2) . ?
C5 C10 1.400(2) . ?
C6 C7 1.396(2) . ?
C6 C11 1.515(2) . ?
C7 C8 1.377(3) . ?
C8 C9 1.375(3) . ?
C9 C10 1.401(2) . ?
C10 C14 1.516(2) . ?
C11 C12 1.530(3) . ?
C11 C13 1.536(3) . ?
C14 C15 1.531(3) . ?
C14 C16 1.526(2) . ?
C17 C18 1.403(2) . ?
C17 C22 1.406(2) . ?
C18 C19 1.395(2) . ?
C18 C23 1.521(2) . ?
C19 C20 1.381(2) . ?
C20 C21 1.379(2) . ?
C21 C22 1.397(2) . ?
C22 C26 1.518(2) . ?
C23 C24 1.526(2) . ?
C23 C25 1.535(2) . ?
C26 C27 1.516(2) . ?
C26 C28 1.523(2) . ?
C29 S1 1.762(2) . ?
C29 S1A 1.706(5) . ?
C29 S1B 1.736(5) . ?
C30 C31 1.383(2) . ?
C30 C35 1.387(2) . ?
C31 C32 1.389(2) . ?
C32 C33 1.384(3) . ?
C33 C34 1.371(3) . ?
C34 C35 1.387(2) . ?
C36 C37 1.390(2) . ?
C36 C41 1.386(2) . ?
C37 C38 1.386(3) . ?
C38 C39 1.383(3) . ?
C39 C40 1.369(3) . ?
C40 C41 1.385(2) . ?
C42 C43 1.388(2) . ?
C42 C47 1.378(2) . ?
C43 C44 1.389(3) . ?
C44 C45 1.373(3) . ?
C45 C46 1.365(3) . ?
C46 C47 1.389(2) . ?
Cu2 S2 2.2108(4) . ?
Cu2 P2 2.5909(4) . ?
Cu2 C48 1.9263(14) . ?
S2 C76 1.7435(14) . ?
P2 C76 1.8468(15) . ?
P2 C83 1.8283(17) . ?
P2 C89 1.8316(16) . ?
N4 C48 1.3462(18) . ?
N4 C51 1.4724(17) . ?
N4 C64 1.4419(17) . ?
N5 C48 1.3388(17) . ?
N5 C49 1.4750(17) . ?
N5 C52 1.4449(18) . ?
N6 C76 1.2807(19) . ?
N6 C77 1.4197(19) . ?
C49 C50 1.510(2) . ?
C50 C51 1.515(2) . ?
C52 C53 1.402(2) . ?
C52 C57 1.403(2) . ?
C53 C54 1.396(2) . ?
C53 C58 1.514(2) . ?
C54 C55 1.380(3) . ?
C55 C56 1.379(3) . ?
C56 C57 1.399(2) . ?
C57 C61 1.513(2) . ?
C58 C59 1.528(2) . ?
C58 C60 1.539(2) . ?
C61 C62 1.534(2) . ?
C61 C63 1.528(2) . ?
C64 C65 1.398(2) . ?
C64 C69 1.401(2) . ?
C65 C66 1.395(2) . ?
C65 C70 1.524(2) . ?
C66 C67 1.381(3) . ?
C67 C68 1.380(3) . ?
C68 C69 1.398(2) . ?
C69 C73 1.515(2) . ?
C70 C71 1.517(2) . ?
C70 C72 1.525(2) . ?
C73 C74 1.520(2) . ?
C73 C75 1.533(2) . ?
C77 C78 1.390(2) . ?
C77 C82 1.392(2) . ?
C78 C79 1.392(2) . ?
C79 C80 1.382(3) . ?
C80 C81 1.379(3) . ?
C81 C82 1.389(2) . ?
C83 C84 1.392(2) . ?
C83 C88 1.397(3) . ?
C84 C85 1.397(4) . ?
C85 C86 1.371(4) . ?
C86 C87 1.364(4) . ?
C87 C88 1.382(3) . ?
C89 C90 1.382(2) . ?
C89 C94 1.396(2) . ?
C90 C91 1.390(3) . ?
C91 C92 1.372(3) . ?
C92 C93 1.377(3) . ?
C93 C94 1.387(2) . ?
C1A C1B 1.3900 . ?
C1A C1F 1.3900 . ?
C1B C1C 1.3900 . ?
C1C C1D 1.3900 . ?
C1D C1E 1.3900 . ?
C1E C1F 1.3900 . ?
C101 C106 1.3900 . ?
C101 C102 1.3900 . ?
C106 C105 1.3900 . ?
C105 C104 1.3900 . ?
C104 C103 1.3900 . ?
C103 C102 1.3900 . ?
C95 C96 1.378(3) . ?
C95 C100 1.361(3) . ?
C96 C97 1.381(2) . ?
C97 C98 1.363(3) . ?
C98 C99 1.377(3) . ?
C99 C100 1.382(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
P1 Cu1 S1B 75.36(12) . . ?
C1 Cu1 P1 150.25(4) . . ?
C1 Cu1 S1 135.03(6) . . ?
C1 Cu1 S1A 133.52(14) . . ?
C1 Cu1 S1B 130.11(13) . . ?
S1 Cu1 P1 74.72(4) . . ?
S1A Cu1 P1 75.49(13) . . ?
C29 P1 Cu1 86.86(4) . . ?
C36 P1 Cu1 117.18(5) . . ?
C36 P1 C29 100.90(7) . . ?
C42 P1 Cu1 133.11(5) . . ?
C42 P1 C29 110.08(6) . . ?
C42 P1 C36 102.52(7) . . ?
C1 N1 C2 124.83(12) . . ?
C1 N1 C5 119.45(11) . . ?
C5 N1 C2 115.65(11) . . ?
C1 N2 C4 125.03(11) . . ?
C1 N2 C17 119.51(11) . . ?
C17 N2 C4 115.17(11) . . ?
C29 N3 C30 118.03(13) . . ?
N1 C1 Cu1 121.52(10) . . ?
N1 C1 N2 116.70(12) . . ?
N2 C1 Cu1 121.63(9) . . ?
N1 C2 C3 109.84(11) . . ?
C2 C3 C4 108.91(12) . . ?
N2 C4 C3 110.02(11) . . ?
C6 C5 N1 119.20(13) . . ?
C10 C5 N1 118.91(13) . . ?
C10 C5 C6 121.77(14) . . ?
C5 C6 C11 122.08(14) . . ?
C7 C6 C5 117.82(15) . . ?
C7 C6 C11 120.09(15) . . ?
C8 C7 C6 121.31(16) . . ?
C9 C8 C7 120.04(15) . . ?
C8 C9 C10 121.24(16) . . ?
C5 C10 C9 117.79(15) . . ?
C5 C10 C14 122.44(14) . . ?
C9 C10 C14 119.77(14) . . ?
C6 C11 C12 111.32(17) . . ?
C6 C11 C13 111.22(14) . . ?
C12 C11 C13 109.85(15) . . ?
C10 C14 C15 111.78(15) . . ?
C10 C14 C16 110.83(14) . . ?
C16 C14 C15 110.29(14) . . ?
C18 C17 N2 119.02(13) . . ?
C18 C17 C22 122.07(13) . . ?
C22 C17 N2 118.78(12) . . ?
C17 C18 C23 122.62(13) . . ?
C19 C18 C17 117.80(14) . . ?
C19 C18 C23 119.58(14) . . ?
C20 C19 C18 121.15(15) . . ?
C21 C20 C19 120.09(14) . . ?
C20 C21 C22 121.41(15) . . ?
C17 C22 C26 122.87(13) . . ?
C21 C22 C17 117.40(14) . . ?
C21 C22 C26 119.68(14) . . ?
C18 C23 C24 111.06(14) . . ?
C18 C23 C25 111.05(14) . . ?
C24 C23 C25 109.92(14) . . ?
C22 C26 C28 110.90(13) . . ?
C27 C26 C22 112.90(14) . . ?
C27 C26 C28 110.02(15) . . ?
N3 C29 P1 125.71(11) . . ?
N3 C29 S1 131.47(13) . . ?
N3 C29 S1A 129.1(2) . . ?
N3 C29 S1B 121.4(2) . . ?
S1 C29 P1 102.47(9) . . ?
S1A C29 P1 104.55(19) . . ?
S1B C29 P1 105.18(18) . . ?
C31 C30 N3 122.00(14) . . ?
C31 C30 C35 118.98(15) . . ?
C35 C30 N3 118.90(15) . . ?
C30 C31 C32 120.51(16) . . ?
C33 C32 C31 120.04(17) . . ?
C34 C33 C32 119.60(16) . . ?
C33 C34 C35 120.59(17) . . ?
C34 C35 C30 120.26(16) . . ?
C37 C36 P1 121.64(12) . . ?
C41 C36 P1 119.24(12) . . ?
C41 C36 C37 119.11(15) . . ?
C38 C37 C36 120.10(18) . . ?
C39 C38 C37 119.96(19) . . ?
C40 C39 C38 120.27(17) . . ?
C39 C40 C41 120.06(18) . . ?
C40 C41 C36 120.48(17) . . ?
C43 C42 P1 121.50(12) . . ?
C47 C42 P1 119.84(12) . . ?
C47 C42 C43 118.04(15) . . ?
C42 C43 C44 120.66(16) . . ?
C45 C44 C43 120.41(17) . . ?
C46 C45 C44 119.40(16) . . ?
C45 C46 C47 120.50(16) . . ?
C42 C47 C46 120.97(15) . . ?
C29 S1 Cu1 89.45(8) . . ?
C29 S1A Cu1 92.4(2) . . ?
C29 S1B Cu1 89.5(2) . . ?
S2 Cu2 P2 73.274(14) . . ?
C48 Cu2 S2 143.45(4) . . ?
C48 Cu2 P2 143.20(4) . . ?
C76 S2 Cu2 96.53(5) . . ?
C76 P2 Cu2 82.07(5) . . ?
C83 P2 Cu2 147.60(5) . . ?
C83 P2 C76 104.84(7) . . ?
C83 P2 C89 101.72(7) . . ?
C89 P2 Cu2 107.32(5) . . ?
C89 P2 C76 103.76(7) . . ?
C48 N4 C51 125.03(11) . . ?
C48 N4 C64 119.57(11) . . ?
C64 N4 C51 115.23(11) . . ?
C48 N5 C49 124.85(12) . . ?
C48 N5 C52 119.59(11) . . ?
C52 N5 C49 115.56(11) . . ?
C76 N6 C77 119.00(13) . . ?
N4 C48 Cu2 121.92(10) . . ?
N5 C48 Cu2 120.90(10) . . ?
N5 C48 N4 116.87(12) . . ?
N5 C49 C50 110.02(11) . . ?
C49 C50 C51 108.93(12) . . ?
N4 C51 C50 109.67(11) . . ?
C53 C52 N5 118.67(13) . . ?
C53 C52 C57 122.41(14) . . ?
C57 C52 N5 118.83(13) . . ?
C52 C53 C58 122.52(14) . . ?
C54 C53 C52 117.64(15) . . ?
C54 C53 C58 119.84(15) . . ?
C55 C54 C53 121.14(17) . . ?
C56 C55 C54 120.17(16) . . ?
C55 C56 C57 121.41(17) . . ?
C52 C57 C61 122.90(14) . . ?
C56 C57 C52 117.21(15) . . ?
C56 C57 C61 119.89(15) . . ?
C53 C58 C59 111.11(15) . . ?
C53 C58 C60 111.17(14) . . ?
C59 C58 C60 110.90(14) . . ?
C57 C61 C62 111.67(14) . . ?
C57 C61 C63 110.96(15) . . ?
C63 C61 C62 109.78(14) . . ?
C65 C64 N4 118.96(13) . . ?
C65 C64 C69 122.37(13) . . ?
C69 C64 N4 118.56(13) . . ?
C64 C65 C70 122.33(13) . . ?
C66 C65 C64 117.61(15) . . ?
C66 C65 C70 120.06(14) . . ?
C67 C66 C65 121.15(16) . . ?
C68 C67 C66 120.11(15) . . ?
C67 C68 C69 121.16(15) . . ?
C64 C69 C73 122.70(13) . . ?
C68 C69 C64 117.44(15) . . ?
C68 C69 C73 119.85(14) . . ?
C65 C70 C72 112.28(14) . . ?
C71 C70 C65 111.31(14) . . ?
C71 C70 C72 109.79(15) . . ?
C69 C73 C74 111.19(15) . . ?
C69 C73 C75 111.56(13) . . ?
C74 C73 C75 110.90(15) . . ?
S2 C76 P2 106.72(7) . . ?
N6 C76 S2 129.90(11) . . ?
N6 C76 P2 123.26(11) . . ?
C78 C77 N6 118.55(14) . . ?
C78 C77 C82 118.98(14) . . ?
C82 C77 N6 122.43(14) . . ?
C77 C78 C79 120.30(16) . . ?
C80 C79 C78 120.31(17) . . ?
C81 C80 C79 119.61(16) . . ?
C80 C81 C82 120.54(17) . . ?
C81 C82 C77 120.25(16) . . ?
C84 C83 P2 118.50(16) . . ?
C84 C83 C88 118.41(18) . . ?
C88 C83 P2 123.07(12) . . ?
C83 C84 C85 120.1(2) . . ?
C86 C85 C84 120.2(2) . . ?
C87 C86 C85 120.2(2) . . ?
C86 C87 C88 120.5(2) . . ?
C87 C88 C83 120.52(19) . . ?
C90 C89 P2 122.51(12) . . ?
C90 C89 C94 117.97(15) . . ?
C94 C89 P2 119.20(12) . . ?
C89 C90 C91 120.73(16) . . ?
C92 C91 C90 120.74(17) . . ?
C91 C92 C93 119.41(16) . . ?
C92 C93 C94 120.16(16) . . ?
C93 C94 C89 120.99(16) . . ?
C1B C1A C1F 120.0 . . ?
C1C C1B C1A 120.0 . . ?
C1D C1C C1B 120.0 . . ?
C1C C1D C1E 120.0 . . ?
C1F C1E C1D 120.0 . . ?
C1E C1F C1A 120.0 . . ?
C106 C101 C102 120.0 . . ?
C101 C106 C105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C103 C104 C105 120.0 . . ?
C104 C103 C102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C100 C95 C96 120.13(18) . . ?
C95 C96 C97 119.60(19) . . ?
C98 C97 C96 120.72(17) . . ?
C97 C98 C99 119.23(18) . . ?
C98 C99 C100 120.5(2) . . ?
C95 C100 C99 119.81(18) . . ?


####################################################################### 
# 
# 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_e19mkw15
_database_code_depnum_ccdc_archive 'CCDC 2014373'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_audit_creation_date             2019-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C68 H76 Cu2 N4 P2'
_chemical_formula_sum            'C68 H76 Cu2 N4 P2'
_chemical_formula_weight         1138.34
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Yellow Block'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3727(3)
_cell_length_b                   11.3954(4)
_cell_length_c                   22.6857(8)
_cell_angle_alpha                90.164(3)
_cell_angle_beta                 91.091(3)
_cell_angle_gamma                101.250(3)
_cell_volume                     2882.91(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18308
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      28.2410
_cell_measurement_theta_min      3.6440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.497
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.267
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15498
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.359
_diffrn_reflns_theta_min         3.263
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12547
_reflns_number_total             15498
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         15498
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.056
_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)+(0.0623P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1078
_refine_special_details          
;
Refined as a 2-component twin.

As so often is the case, with the benefit of the 20:20 vision afforded 
by hindsight, the resolving this crystal structure might 
seem quite undemanding. However, the route to obtaining the correct 
model (as presented herein) was both lengthy and somewhat tortuous. 
The sample was twinned to a degree and when this is coupled with some 
metric symmetry, routine integration pointed the crystallographer 
towards a C-centred, monoclinic unit cell, with the following unit 
cell parameters in conventional order: 4.4348(5), 17.6005(11), 
22.6768(9)Å, 90, 90.948(3), 90o. Indeed, a solution was 
brokered in space group C2/c with an accompanying R1 value of 
15.97%. There were no non-positive definite atoms in the model 
associated with the monoclinic symmetry, but some of the 
ellipsoids looked irregular and the weighting scheme was, 
aesthetically and numerically, a mess! In these days of black-box 
crystallography, it is ever more important to understand the 
fundamentals when the data might suggest a route that is unacceptable. 
Ultimately, correct care of twinning at the point of integration - 
with recognition of the fact that the merging or value came into 
the loose realm of ?acceptable? [8.69% in a C2/c] purely as a 
consequence of twinning - afforded the model presented herein 
(triclinic data with almost 50:50 twinning) . 
Overall, this suggests that a traditional crystallographer 
still has a vital role, in dealing correctly with data from a 
sample for which a solution and refinement does readily not 
fall into one?s lap.

;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5304(7)
 0.4696(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C24-C25 \\sim C24-C25A
 with sigma of 0.02
 C26-C25 \\sim C26-C25A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C25 \\sim C25A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01
Uanis(C23) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: H24A(0.62) H24B(0.62) H24C(0.38) H24D(0.38) H26A(0.62) H26B(0.62)
 H26C(0.38) H26D(0.38) C25(0.62) H25A(0.62) H25B(0.62) C25A(0.38) H25C(0.38)
 H25D(0.38)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C24(H24A,H24B), C24(H24C,H24D),
 C26(H26A,H26B), C26(H26C,H26D), C25(H25A,H25B), C25A(H25C,H25D)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C17(H17), C19(H19), C29(H29), C31(H31), C38(H38), C40(H40),
 C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54),
  C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62),
 C64(H64), C65(H65), C66(H66), C67(H67), C68(H68)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.52037(3) 0.24686(3) 0.78315(2) 0.01471(9) Uani 1 1 d . . . . .
Cu2 Cu 0.73798(3) 0.46080(3) 0.71674(2) 0.01397(9) Uani 1 1 d . . . . .
P1 P 0.53348(7) 0.44281(7) 0.74444(5) 0.01919(19) Uani 1 1 d . . . . .
P2 P 0.72421(7) 0.26682(7) 0.75546(5) 0.01697(18) Uani 1 1 d . . . . .
N1 N 0.4114(2) 0.1194(2) 0.88347(12) 0.0175(5) Uani 1 1 d . . . . .
N2 N 0.3053(2) 0.0576(2) 0.79867(12) 0.0163(6) Uani 1 1 d . . . . .
N3 N 0.9216(2) 0.6776(2) 0.69873(12) 0.0157(6) Uani 1 1 d . . . . .
N4 N 0.8655(2) 0.5667(2) 0.61535(12) 0.0168(6) Uani 1 1 d . . . . .
C1 C 0.4001(3) 0.1294(2) 0.82436(14) 0.0148(6) Uani 1 1 d . . . . .
C2 C 0.3280(3) 0.0397(3) 0.92160(16) 0.0260(7) Uani 1 1 d . . . . .
H2A H 0.2673 0.0811 0.9360 0.031 Uiso 1 1 calc R . . . .
H2B H 0.3712 0.0155 0.9553 0.031 Uiso 1 1 calc R . . . .
C3 C 0.2698(3) -0.0691(3) 0.88551(17) 0.0327(9) Uani 1 1 d . . . . .
H3A H 0.3295 -0.1162 0.8760 0.039 Uiso 1 1 calc R . . . .
H3B H 0.2082 -0.1187 0.9084 0.039 Uiso 1 1 calc R . . . .
C4 C 0.2149(3) -0.0316(3) 0.82954(16) 0.0235(8) Uani 1 1 d . . . . .
H4A H 0.1881 -0.1008 0.8043 0.028 Uiso 1 1 calc R . . . .
H4B H 0.1459 0.0031 0.8387 0.028 Uiso 1 1 calc R . . . .
C5 C 0.5107(3) 0.1957(3) 0.91308(15) 0.0169(7) Uani 1 1 d . . . . .
C6 C 0.4996(3) 0.3102(3) 0.93066(15) 0.0191(7) Uani 1 1 d . . . . .
C7 C 0.5974(3) 0.3825(3) 0.95729(15) 0.0221(7) Uani 1 1 d . . . . .
H7 H 0.5920 0.4602 0.9678 0.027 Uiso 1 1 calc R . . . .
C8 C 0.7049(3) 0.3436(3) 0.96909(15) 0.0220(7) Uani 1 1 d . . . . .
C9 C 0.7110(3) 0.2283(3) 0.95348(16) 0.0228(7) Uani 1 1 d . . . . .
H9 H 0.7808 0.2000 0.9620 0.027 Uiso 1 1 calc R . . . .
C10 C 0.6157(3) 0.1530(3) 0.92541(15) 0.0188(7) Uani 1 1 d . . . . .
C11 C 0.3820(3) 0.3534(3) 0.92038(17) 0.0259(8) Uani 1 1 d . . . . .
H11A H 0.3548 0.3365 0.8804 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.3946 0.4380 0.9276 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.3228 0.3127 0.9467 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.8106(3) 0.4273(3) 0.99733(18) 0.0352(9) Uani 1 1 d . . . . .
H12A H 0.8741 0.3846 1.0050 0.053 Uiso 1 1 calc GR . . . .
H12B H 0.7866 0.4578 1.0337 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.8381 0.4925 0.9712 0.053 Uiso 1 1 calc GR . . . .
C13 C 0.6242(3) 0.0268(3) 0.90736(18) 0.0286(8) Uani 1 1 d . . . . .
H13A H 0.7026 0.0127 0.9175 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.6106 0.0172 0.8656 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.5649 -0.0294 0.9276 0.043 Uiso 1 1 calc GR . . . .
C14 C 0.2817(3) 0.0633(3) 0.73666(15) 0.0162(6) Uani 1 1 d . . . . .
C15 C 0.2137(3) 0.1453(3) 0.71496(15) 0.0178(7) Uani 1 1 d . . . . .
C16 C 0.3189(3) -0.0183(3) 0.69908(16) 0.0213(7) Uani 1 1 d . . . . .
C17 C 0.2864(3) -0.0189(3) 0.63993(16) 0.0236(7) Uani 1 1 d . . . . .
H17 H 0.3117 -0.0731 0.6147 0.028 Uiso 1 1 calc R . . . .
C18 C 0.2174(3) 0.0583(3) 0.61712(16) 0.0241(8) Uani 1 1 d . . . . .
C19 C 0.1808(3) 0.1397(3) 0.65549(16) 0.0213(7) Uani 1 1 d . . . . .
H19 H 0.1333 0.1913 0.6410 0.026 Uiso 1 1 calc R . . . .
C20 C 0.3925(3) -0.1048(3) 0.72355(18) 0.0295(8) Uani 1 1 d . . . . .
H20A H 0.4543 -0.0628 0.7495 0.044 Uiso 1 1 calc GR . . . .
H20B H 0.4284 -0.1398 0.6917 0.044 Uiso 1 1 calc GR . . . .
H20C H 0.3416 -0.1667 0.7449 0.044 Uiso 1 1 calc GR . . . .
C21 C 0.1821(4) 0.0581(3) 0.55226(18) 0.0348(9) Uani 1 1 d . . . . .
H21A H 0.0987 0.0618 0.5484 0.052 Uiso 1 1 calc GR . . . .
H21B H 0.1959 -0.0139 0.5339 0.052 Uiso 1 1 calc GR . . . .
H21C H 0.2294 0.1262 0.5335 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.1797(3) 0.2398(3) 0.75399(16) 0.0235(8) Uani 1 1 d . . . . .
H22A H 0.2509 0.2927 0.7682 0.035 Uiso 1 1 calc GR . . . .
H22B H 0.1355 0.2024 0.7868 0.035 Uiso 1 1 calc GR . . . .
H22C H 0.1308 0.2846 0.7319 0.035 Uiso 1 1 calc GR . . . .
C23 C 0.8532(2) 0.5797(3) 0.67387(13) 0.0128(6) Uani 1 1 d . U . . .
C24 C 0.9442(3) 0.6510(3) 0.57776(16) 0.0298(8) Uani 1 1 d D . . . .
H24A H 1.0183 0.6227 0.5721 0.036 Uiso 0.62 1 calc R . P A 1
H24B H 0.9056 0.6541 0.5394 0.036 Uiso 0.62 1 calc R . P A 1
H24C H 0.9737 0.6075 0.5463 0.036 Uiso 0.38 1 calc R . P B 2
H24D H 0.8990 0.7063 0.5601 0.036 Uiso 0.38 1 calc R . P B 2
C26 C 1.0078(3) 0.7689(3) 0.66714(16) 0.0242(8) Uani 1 1 d D . . . .
H26A H 1.0874 0.7507 0.6706 0.029 Uiso 0.62 1 calc R . P C 1
H26B H 1.0100 0.8470 0.6848 0.029 Uiso 0.62 1 calc R . P C 1
H26C H 1.0778 0.7969 0.6922 0.029 Uiso 0.38 1 calc R . P D 2
H26D H 0.9710 0.8368 0.6579 0.029 Uiso 0.38 1 calc R . P D 2
C27 C 0.7868(3) 0.4690(3) 0.58614(15) 0.0169(7) Uani 1 1 d . . . . .
C28 C 0.6718(3) 0.4813(3) 0.57058(14) 0.0179(6) Uani 1 1 d . . . . .
C29 C 0.5974(3) 0.3856(3) 0.54185(15) 0.0191(7) Uani 1 1 d . . . . .
H29 H 0.5195 0.3920 0.5314 0.023 Uiso 1 1 calc R . . . .
C30 C 0.6366(3) 0.2813(3) 0.52845(15) 0.0213(7) Uani 1 1 d . . . . .
C31 C 0.7544(3) 0.2741(3) 0.54346(15) 0.0212(7) Uani 1 1 d . . . . .
H31 H 0.7824 0.2053 0.5336 0.025 Uiso 1 1 calc R . . . .
C32 C 0.8307(3) 0.3661(3) 0.57254(15) 0.0170(7) Uani 1 1 d . . . . .
C33 C 0.6293(3) 0.5956(3) 0.58169(16) 0.0222(7) Uani 1 1 d . . . . .
H33A H 0.6728 0.6577 0.5575 0.033 Uiso 1 1 calc GR . . . .
H33B H 0.6428 0.6179 0.6225 0.033 Uiso 1 1 calc GR . . . .
H33C H 0.5453 0.5846 0.5722 0.033 Uiso 1 1 calc GR . . . .
C34 C 0.5521(3) 0.1791(3) 0.49844(18) 0.0334(9) Uani 1 1 d . . . . .
H34A H 0.4841 0.1529 0.5229 0.050 Uiso 1 1 calc GR . . . .
H34B H 0.5928 0.1141 0.4921 0.050 Uiso 1 1 calc GR . . . .
H34C H 0.5254 0.2055 0.4612 0.050 Uiso 1 1 calc GR . . . .
C35 C 0.9572(3) 0.3556(3) 0.58938(17) 0.0263(8) Uani 1 1 d . . . . .
H35A H 1.0127 0.4187 0.5711 0.039 Uiso 1 1 calc GR . . . .
H35B H 0.9718 0.2796 0.5763 0.039 Uiso 1 1 calc GR . . . .
H35C H 0.9676 0.3618 0.6314 0.039 Uiso 1 1 calc GR . . . .
C36 C 0.9187(2) 0.6984(3) 0.76141(15) 0.0170(7) Uani 1 1 d . . . . .
C37 C 0.8390(3) 0.7662(3) 0.78288(16) 0.0191(7) Uani 1 1 d . . . . .
C38 C 0.8484(3) 0.7953(3) 0.84220(16) 0.0219(7) Uani 1 1 d . . . . .
H38 H 0.7983 0.8431 0.8572 0.026 Uiso 1 1 calc R . . . .
C39 C 0.9292(3) 0.7562(3) 0.88020(16) 0.0234(7) Uani 1 1 d . . . . .
C40 C 1.0041(3) 0.6851(3) 0.85769(16) 0.0232(7) Uani 1 1 d . . . . .
H40 H 1.0567 0.6560 0.8831 0.028 Uiso 1 1 calc R . . . .
C41 C 1.0020(3) 0.6563(3) 0.79779(15) 0.0186(7) Uani 1 1 d . . . . .
C42 C 0.7444(3) 0.8036(3) 0.74359(17) 0.0261(8) Uani 1 1 d . . . . .
H42A H 0.7824 0.8581 0.7143 0.039 Uiso 1 1 calc GR . . . .
H42B H 0.6934 0.8422 0.7669 0.039 Uiso 1 1 calc GR . . . .
H42C H 0.6974 0.7342 0.7245 0.039 Uiso 1 1 calc GR . . . .
C43 C 0.9342(4) 0.7865(4) 0.94507(18) 0.0362(9) Uani 1 1 d . . . . .
H43A H 0.9496 0.7194 0.9673 0.054 Uiso 1 1 calc GR . . . .
H43B H 0.8590 0.8050 0.9565 0.054 Uiso 1 1 calc GR . . . .
H43C H 0.9972 0.8545 0.9527 0.054 Uiso 1 1 calc GR . . . .
C44 C 1.0845(3) 0.5807(3) 0.77343(18) 0.0291(9) Uani 1 1 d . . . . .
H44A H 1.1473 0.6304 0.7522 0.044 Uiso 1 1 calc GR . . . .
H44B H 1.0400 0.5209 0.7473 0.044 Uiso 1 1 calc GR . . . .
H44C H 1.1189 0.5424 0.8053 0.044 Uiso 1 1 calc GR . . . .
C45 C 0.4289(3) 0.4731(3) 0.68635(16) 0.0188(7) Uani 1 1 d . . . . .
C46 C 0.3830(3) 0.3860(3) 0.64478(18) 0.0257(8) Uani 1 1 d . . . . .
H46 H 0.4016 0.3105 0.6485 0.031 Uiso 1 1 calc R . . . .
C47 C 0.3102(3) 0.4075(3) 0.59779(18) 0.0300(8) Uani 1 1 d . . . . .
H47 H 0.2808 0.3465 0.5709 0.036 Uiso 1 1 calc R . . . .
C48 C 0.2809(3) 0.5198(3) 0.59060(18) 0.0291(8) Uani 1 1 d . . . . .
H48 H 0.2320 0.5347 0.5593 0.035 Uiso 1 1 calc R . . . .
C49 C 0.3263(3) 0.6081(3) 0.63099(18) 0.0288(8) Uani 1 1 d . . . . .
H49 H 0.3073 0.6835 0.6270 0.035 Uiso 1 1 calc R . . . .
C50 C 0.3997(3) 0.5868(3) 0.67755(17) 0.0243(8) Uani 1 1 d . . . . .
H50 H 0.4305 0.6488 0.7036 0.029 Uiso 1 1 calc R . . . .
C51 C 0.5083(3) 0.5425(3) 0.80411(15) 0.0205(7) Uani 1 1 d . . . . .
C52 C 0.3956(3) 0.5728(3) 0.81370(16) 0.0238(7) Uani 1 1 d . . . . .
H52 H 0.3313 0.5422 0.7886 0.029 Uiso 1 1 calc R . . . .
C53 C 0.3794(3) 0.6473(3) 0.85975(17) 0.0297(8) Uani 1 1 d . . . . .
H53 H 0.3053 0.6688 0.8645 0.036 Uiso 1 1 calc R . . . .
C54 C 0.4734(4) 0.6901(3) 0.89897(18) 0.0334(9) Uani 1 1 d . . . . .
H54 H 0.4626 0.7403 0.9300 0.040 Uiso 1 1 calc R . . . .
C55 C 0.5825(3) 0.6578(3) 0.89159(18) 0.0348(9) Uani 1 1 d . . . . .
H55 H 0.6449 0.6843 0.9185 0.042 Uiso 1 1 calc R . . . .
C56 C 0.6004(3) 0.5866(3) 0.84479(17) 0.0256(8) Uani 1 1 d . . . . .
H56 H 0.6755 0.5673 0.8401 0.031 Uiso 1 1 calc R . . . .
C57 C 0.8404(3) 0.2447(3) 0.80962(15) 0.0160(7) Uani 1 1 d . . . . .
C58 C 0.8647(3) 0.1323(3) 0.82349(15) 0.0186(7) Uani 1 1 d . . . . .
H58 H 0.8235 0.0648 0.8035 0.022 Uiso 1 1 calc R . . . .
C59 C 0.9502(3) 0.1199(3) 0.86699(17) 0.0268(8) Uani 1 1 d . . . . .
H59 H 0.9639 0.0441 0.8762 0.032 Uiso 1 1 calc R . . . .
C60 C 1.0143(3) 0.2184(4) 0.89631(17) 0.0303(9) Uani 1 1 d . . . . .
H60 H 1.0725 0.2101 0.9245 0.036 Uiso 1 1 calc R . . . .
C61 C 0.9906(3) 0.3302(4) 0.88315(18) 0.0336(9) Uani 1 1 d . . . . .
H61 H 1.0324 0.3975 0.9030 0.040 Uiso 1 1 calc R . . . .
C62 C 0.9051(3) 0.3425(3) 0.84053(16) 0.0261(8) Uani 1 1 d . . . . .
H62 H 0.8905 0.4184 0.8324 0.031 Uiso 1 1 calc R . . . .
C63 C 0.7352(3) 0.1559(3) 0.69889(15) 0.0167(7) Uani 1 1 d . . . . .
C64 C 0.8427(3) 0.1255(3) 0.68120(16) 0.0227(7) Uani 1 1 d . . . . .
H64 H 0.9141 0.1621 0.6998 0.027 Uiso 1 1 calc R . . . .
C65 C 0.8458(3) 0.0429(3) 0.63702(16) 0.0269(8) Uani 1 1 d . . . . .
H65 H 0.9185 0.0241 0.6262 0.032 Uiso 1 1 calc R . . . .
C66 C 0.7402(4) -0.0120(3) 0.60888(17) 0.0315(9) Uani 1 1 d . . . . .
H66 H 0.7415 -0.0692 0.5797 0.038 Uiso 1 1 calc R . . . .
C67 C 0.6326(3) 0.0183(3) 0.62419(17) 0.0344(9) Uani 1 1 d . . . . .
H67 H 0.5620 -0.0175 0.6047 0.041 Uiso 1 1 calc R . . . .
C68 C 0.6295(3) 0.1012(3) 0.66823(16) 0.0256(8) Uani 1 1 d . . . . .
H68 H 0.5568 0.1214 0.6779 0.031 Uiso 1 1 calc R . . . .
C25 C 0.9717(5) 0.7713(5) 0.6034(2) 0.0293(13) Uani 0.62 1 d D U P E 1
H25A H 0.9018 0.8080 0.5996 0.035 Uiso 0.62 1 calc R . P E 1
H25B H 1.0363 0.8198 0.5819 0.035 Uiso 0.62 1 calc R . P E 1
C25A C 1.0447(7) 0.7174(8) 0.6118(4) 0.027(2) Uani 0.38 1 d D U P E 2
H25C H 1.0873 0.7817 0.5879 0.033 Uiso 0.38 1 calc R . P E 2
H25D H 1.0995 0.6647 0.6216 0.033 Uiso 0.38 1 calc R . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.3803(9) . ?
Cu1 P2 2.3814(8) . ?
Cu1 C1 1.969(3) . ?
Cu2 P1 2.3908(8) . ?
Cu2 P2 2.3586(9) . ?
Cu2 C23 1.965(3) . ?
P1 C45 1.837(3) . ?
P1 C51 1.827(4) . ?
P2 C57 1.841(3) . ?
P2 C63 1.822(3) . ?
N1 C1 1.352(4) . ?
N1 C2 1.474(4) . ?
N1 C5 1.438(4) . ?
N2 C1 1.342(4) . ?
N2 C4 1.485(4) . ?
N2 C14 1.431(4) . ?
N3 C23 1.345(4) . ?
N3 C26 1.480(4) . ?
N3 C36 1.443(4) . ?
N4 C23 1.348(4) . ?
N4 C24 1.466(4) . ?
N4 C27 1.437(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.517(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.504(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.393(4) . ?
C5 C10 1.398(4) . ?
C6 C7 1.377(5) . ?
C6 C11 1.526(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.401(5) . ?
C8 C9 1.375(5) . ?
C8 C12 1.512(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(5) . ?
C10 C13 1.516(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.409(4) . ?
C14 C16 1.390(4) . ?
C15 C19 1.391(5) . ?
C15 C22 1.505(4) . ?
C16 C17 1.385(5) . ?
C16 C20 1.513(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(5) . ?
C18 C19 1.397(5) . ?
C18 C21 1.518(5) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C24 H24D 0.9700 . ?
C24 C25 1.462(6) . ?
C24 C25A 1.450(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C26 H26D 0.9700 . ?
C26 C25 1.497(6) . ?
C26 C25A 1.486(9) . ?
C27 C28 1.381(4) . ?
C27 C32 1.398(4) . ?
C28 C29 1.395(4) . ?
C28 C33 1.497(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(4) . ?
C30 C31 1.393(4) . ?
C30 C34 1.509(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(5) . ?
C32 C35 1.509(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.394(4) . ?
C36 C41 1.400(4) . ?
C37 C38 1.382(5) . ?
C37 C42 1.509(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.384(5) . ?
C39 C40 1.388(5) . ?
C39 C43 1.508(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.396(5) . ?
C41 C44 1.503(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.386(5) . ?
C45 C50 1.412(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.393(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.376(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.385(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.412(4) . ?
C51 C56 1.399(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.382(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.390(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.375(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.377(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.398(4) . ?
C57 C62 1.390(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.399(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.376(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.385(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.385(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.399(4) . ?
C63 C68 1.411(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.379(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.385(5) . ?
C66 H66 0.9300 . ?
C66 C67 1.385(5) . ?
C67 H67 0.9300 . ?
C67 C68 1.379(5) . ?
C68 H68 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 85.61(3) . . ?
C1 Cu1 P1 136.76(9) . . ?
C1 Cu1 P2 137.48(9) . . ?
P2 Cu2 P1 85.88(3) . . ?
C23 Cu2 P1 135.17(8) . . ?
C23 Cu2 P2 138.68(8) . . ?
Cu1 P1 Cu2 93.85(3) . . ?
C45 P1 Cu1 121.02(11) . . ?
C45 P1 Cu2 116.08(11) . . ?
C51 P1 Cu1 108.52(11) . . ?
C51 P1 Cu2 115.04(11) . . ?
C51 P1 C45 102.78(13) . . ?
Cu2 P2 Cu1 94.66(3) . . ?
C57 P2 Cu1 120.86(11) . . ?
C57 P2 Cu2 117.16(11) . . ?
C63 P2 Cu1 109.27(10) . . ?
C63 P2 Cu2 112.60(11) . . ?
C63 P2 C57 102.54(12) . . ?
C1 N1 C2 126.0(3) . . ?
C1 N1 C5 118.1(2) . . ?
C5 N1 C2 115.9(3) . . ?
C1 N2 C4 125.5(3) . . ?
C1 N2 C14 121.1(2) . . ?
C14 N2 C4 113.4(2) . . ?
C23 N3 C26 125.2(3) . . ?
C23 N3 C36 120.5(2) . . ?
C36 N3 C26 114.2(2) . . ?
C23 N4 C24 125.3(3) . . ?
C23 N4 C27 117.6(2) . . ?
C27 N4 C24 116.7(3) . . ?
N1 C1 Cu1 118.6(2) . . ?
N2 C1 Cu1 125.3(2) . . ?
N2 C1 N1 116.1(3) . . ?
N1 C2 H2A 110.1 . . ?
N1 C2 H2B 110.1 . . ?
N1 C2 C3 108.2(3) . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.5(3) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N2 C4 C3 109.4(3) . . ?
N2 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 N1 119.4(3) . . ?
C6 C5 C10 120.9(3) . . ?
C10 C5 N1 119.7(3) . . ?
C5 C6 C11 120.5(3) . . ?
C7 C6 C5 118.1(3) . . ?
C7 C6 C11 121.4(3) . . ?
C6 C7 H7 118.8 . . ?
C6 C7 C8 122.5(3) . . ?
C8 C7 H7 118.8 . . ?
C7 C8 C12 120.4(3) . . ?
C9 C8 C7 117.9(3) . . ?
C9 C8 C12 121.6(3) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.7(3) . . ?
C10 C9 H9 119.2 . . ?
C5 C10 C13 119.9(3) . . ?
C9 C10 C5 118.9(3) . . ?
C9 C10 C13 121.2(3) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 119.7(3) . . ?
C16 C14 N2 119.4(3) . . ?
C16 C14 C15 120.8(3) . . ?
C14 C15 C22 121.7(3) . . ?
C19 C15 C14 118.4(3) . . ?
C19 C15 C22 119.9(3) . . ?
C14 C16 C20 119.6(3) . . ?
C17 C16 C14 118.8(3) . . ?
C17 C16 C20 121.6(3) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.2(3) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C19 118.2(3) . . ?
C17 C18 C21 122.3(3) . . ?
C19 C18 C21 119.5(3) . . ?
C15 C19 C18 121.5(3) . . ?
C15 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 Cu2 124.4(2) . . ?
N3 C23 N4 115.9(3) . . ?
N4 C23 Cu2 119.7(2) . . ?
N4 C24 H24A 109.2 . . ?
N4 C24 H24B 109.2 . . ?
N4 C24 H24C 109.5 . . ?
N4 C24 H24D 109.5 . . ?
H24A C24 H24B 107.9 . . ?
H24C C24 H24D 108.1 . . ?
C25 C24 N4 111.9(3) . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C25A C24 N4 110.7(4) . . ?
C25A C24 H24C 109.5 . . ?
C25A C24 H24D 109.5 . . ?
N3 C26 H26A 109.6 . . ?
N3 C26 H26B 109.6 . . ?
N3 C26 H26C 109.6 . . ?
N3 C26 H26D 109.6 . . ?
N3 C26 C25 110.2(3) . . ?
N3 C26 C25A 110.2(4) . . ?
H26A C26 H26B 108.1 . . ?
H26C C26 H26D 108.1 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C25A C26 H26C 109.6 . . ?
C25A C26 H26D 109.6 . . ?
C28 C27 N4 119.1(3) . . ?
C28 C27 C32 122.2(3) . . ?
C32 C27 N4 118.7(3) . . ?
C27 C28 C29 118.0(3) . . ?
C27 C28 C33 121.3(3) . . ?
C29 C28 C33 120.6(3) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.7(3) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C31 118.3(3) . . ?
C29 C30 C34 119.8(3) . . ?
C31 C30 C34 121.9(3) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 121.9(3) . . ?
C32 C31 H31 119.0 . . ?
C27 C32 C35 121.1(3) . . ?
C31 C32 C27 117.8(3) . . ?
C31 C32 C35 121.1(3) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N3 118.9(3) . . ?
C37 C36 C41 122.6(3) . . ?
C41 C36 N3 118.3(3) . . ?
C36 C37 C42 121.6(3) . . ?
C38 C37 C36 117.0(3) . . ?
C38 C37 C42 121.3(3) . . ?
C37 C38 H38 118.6 . . ?
C37 C38 C39 122.8(3) . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C40 118.5(3) . . ?
C38 C39 C43 121.3(3) . . ?
C40 C39 C43 120.1(3) . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.4(3) . . ?
C41 C40 H40 119.3 . . ?
C36 C41 C44 121.2(3) . . ?
C40 C41 C36 117.5(3) . . ?
C40 C41 C44 121.2(3) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 P1 120.4(2) . . ?
C46 C45 C50 116.1(3) . . ?
C50 C45 P1 123.2(3) . . ?
C45 C46 H46 118.8 . . ?
C45 C46 C47 122.4(3) . . ?
C47 C46 H46 118.8 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(4) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.9 . . ?
C49 C48 C47 118.3(4) . . ?
C49 C48 H48 120.9 . . ?
C48 C49 H49 119.4 . . ?
C48 C49 C50 121.2(3) . . ?
C50 C49 H49 119.4 . . ?
C45 C50 H50 119.2 . . ?
C49 C50 C45 121.5(3) . . ?
C49 C50 H50 119.2 . . ?
C52 C51 P1 122.6(3) . . ?
C56 C51 P1 120.3(3) . . ?
C56 C51 C52 117.0(3) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.1(3) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.2(3) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.5(4) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 H56 119.2 . . ?
C55 C56 C51 121.6(3) . . ?
C55 C56 H56 119.2 . . ?
C58 C57 P2 123.2(2) . . ?
C62 C57 P2 119.6(3) . . ?
C62 C57 C58 117.1(3) . . ?
C57 C58 H58 119.6 . . ?
C57 C58 C59 120.9(3) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.8(3) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 120.6 . . ?
C59 C60 C61 118.9(4) . . ?
C61 C60 H60 120.6 . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.4(4) . . ?
C62 C61 H61 119.8 . . ?
C57 C62 H62 119.0 . . ?
C61 C62 C57 121.9(3) . . ?
C61 C62 H62 119.0 . . ?
C64 C63 P2 124.5(3) . . ?
C64 C63 C68 117.1(3) . . ?
C68 C63 P2 118.2(2) . . ?
C63 C64 H64 119.0 . . ?
C65 C64 C63 122.0(3) . . ?
C65 C64 H64 119.0 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.6(3) . . ?
C66 C65 H65 120.2 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0(4) . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 119.8 . . ?
C68 C67 C66 120.4(3) . . ?
C68 C67 H67 119.8 . . ?
C63 C68 H68 119.6 . . ?
C67 C68 C63 120.9(3) . . ?
C67 C68 H68 119.6 . . ?
C24 C25 C26 111.6(4) . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C24 C25A C26 113.0(6) . . ?
C24 C25A H25C 109.0 . . ?
C24 C25A H25D 109.0 . . ?
C26 C25A H25C 109.0 . . ?
C26 C25A H25D 109.0 . . ?
H25C C25A H25D 107.8 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5304(7) 979 67391 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4696(7) 980 67391 nmt -0.0022 -0.9970 0.0002 -1.0030 0.0021 -0.0004 -0.0315
0.0337 -1.0006

_twin_special_details            
;
Component 2 rotated by -179.9588° 
 around [-0.71 0.71 0.02] (reciprocal) or [-0.71 0.71 0.00] (direct)
;
####################################################################### 
# 
# 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_e19mkw10
_database_code_depnum_ccdc_archive 'CCDC 2014371'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_audit_creation_date             2019-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H50 Cu N2 P'
_chemical_formula_sum            'C40 H50 Cu N2 P'
_chemical_formula_weight         653.33
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Clear blocks'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8035(3)
_cell_length_b                   16.6298(4)
_cell_length_c                   17.6961(4)
_cell_angle_alpha                104.810(2)
_cell_angle_beta                 90.293(2)
_cell_angle_gamma                95.555(2)
_cell_volume                     3623.82(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12272
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      29.0640
_cell_measurement_theta_min      3.8440
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35949
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.627
_diffrn_reflns_theta_min         3.329
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12503
_reflns_number_total             16928
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         16928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.014
_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)+(0.0353P)²+0.9691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0932
_refine_special_details          
;
There are 2 molecules in the asymmetric unit of this structure.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C51(H51), C54(H54), C63(H63), C66(H66)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C47(H47), C48(H48), C49(H49), C59(H59), C60(H60), C61(H61), C70(H70),
 C71(H71), C72(H72), C73(H73), C74(H74), C76(H76), C77(H77), C78(H78), C79(H79),
  C80(H80)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C),
 C56(H56A,H56B,H56C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C67(H67A,H67B,
 H67C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.60643(2) 0.28994(2) 0.02957(2) 0.02032(7) Uani 1 1 d . . . . .
P1 P 0.55593(4) 0.26484(3) -0.09466(3) 0.02087(11) Uani 1 1 d . . . . .
N1 N 0.60173(12) 0.35697(10) 0.19579(9) 0.0178(3) Uani 1 1 d . . . . .
N2 N 0.74575(12) 0.28826(10) 0.15547(9) 0.0190(3) Uani 1 1 d . . . . .
C1 C 0.65604(14) 0.31430(12) 0.13682(10) 0.0166(4) Uani 1 1 d . . . . .
C2 C 0.78804(16) 0.30172(14) 0.23574(11) 0.0248(5) Uani 1 1 d . . . . .
H2A H 0.8641 0.3048 0.2355 0.030 Uiso 1 1 calc R . . . .
H2B H 0.7623 0.2552 0.2567 0.030 Uiso 1 1 calc R . . . .
C3 C 0.75429(16) 0.38195(13) 0.28629(11) 0.0262(5) Uani 1 1 d . . . . .
H3A H 0.7887 0.4292 0.2702 0.031 Uiso 1 1 calc R . . . .
H3B H 0.7747 0.3877 0.3404 0.031 Uiso 1 1 calc R . . . .
C4 C 0.63637(16) 0.38139(13) 0.27873(11) 0.0244(5) Uani 1 1 d . . . . .
H4A H 0.6021 0.3424 0.3055 0.029 Uiso 1 1 calc R . . . .
H4B H 0.6163 0.4366 0.3033 0.029 Uiso 1 1 calc R . . . .
C5 C 0.50505(15) 0.38812(12) 0.17874(10) 0.0194(4) Uani 1 1 d . . . . .
C6 C 0.40930(15) 0.34151(13) 0.18409(11) 0.0233(4) Uani 1 1 d . . . . .
C7 C 0.31788(16) 0.37620(14) 0.17285(12) 0.0299(5) Uani 1 1 d . . . . .
H7 H 0.2532 0.3469 0.1765 0.036 Uiso 1 1 calc R . . . .
C8 C 0.32083(17) 0.45313(15) 0.15644(13) 0.0330(5) Uani 1 1 d . . . . .
H8 H 0.2585 0.4752 0.1494 0.040 Uiso 1 1 calc R . . . .
C9 C 0.41570(17) 0.49746(14) 0.15045(12) 0.0295(5) Uani 1 1 d . . . . .
H9 H 0.4169 0.5487 0.1383 0.035 Uiso 1 1 calc R . . . .
C10 C 0.51007(16) 0.46633(13) 0.16245(11) 0.0238(4) Uani 1 1 d . . . . .
C11 C 0.40354(17) 0.25566(14) 0.20022(13) 0.0297(5) Uani 1 1 d . . . . .
H11 H 0.4754 0.2438 0.2093 0.036 Uiso 1 1 calc R . . . .
C12 C 0.3419(2) 0.25300(18) 0.27347(15) 0.0488(7) Uani 1 1 d . . . . .
H12A H 0.3724 0.2960 0.3171 0.073 Uiso 1 1 calc GR . . . .
H12B H 0.3443 0.1994 0.2841 0.073 Uiso 1 1 calc GR . . . .
H12C H 0.2702 0.2619 0.2651 0.073 Uiso 1 1 calc GR . . . .
C13 C 0.3561(2) 0.18791(16) 0.12937(16) 0.0559(8) Uani 1 1 d . . . . .
H13A H 0.2866 0.1995 0.1179 0.084 Uiso 1 1 calc GR . . . .
H13B H 0.3528 0.1344 0.1409 0.084 Uiso 1 1 calc GR . . . .
H13C H 0.3991 0.1874 0.0850 0.084 Uiso 1 1 calc GR . . . .
C14 C 0.61398(18) 0.51721(14) 0.15686(14) 0.0335(5) Uani 1 1 d . . . . .
H14 H 0.6707 0.4866 0.1692 0.040 Uiso 1 1 calc R . . . .
C15 C 0.6223(2) 0.60281(15) 0.21599(16) 0.0492(7) Uani 1 1 d . . . . .
H15A H 0.5678 0.6342 0.2048 0.074 Uiso 1 1 calc GR . . . .
H15B H 0.6895 0.6324 0.2124 0.074 Uiso 1 1 calc GR . . . .
H15C H 0.6149 0.5955 0.2678 0.074 Uiso 1 1 calc GR . . . .
C16 C 0.6280(2) 0.52571(17) 0.07330(15) 0.0509(7) Uani 1 1 d . . . . .
H16A H 0.6235 0.4711 0.0377 0.076 Uiso 1 1 calc GR . . . .
H16B H 0.6955 0.5550 0.0697 0.076 Uiso 1 1 calc GR . . . .
H16C H 0.5739 0.5564 0.0601 0.076 Uiso 1 1 calc GR . . . .
C17 C 0.80444(15) 0.23778(13) 0.09513(11) 0.0223(4) Uani 1 1 d . . . . .
C18 C 0.88988(16) 0.27738(14) 0.06479(12) 0.0283(5) Uani 1 1 d . . . . .
C19 C 0.95036(19) 0.22655(16) 0.01130(14) 0.0422(6) Uani 1 1 d . . . . .
H19 H 1.0076 0.2507 -0.0101 0.051 Uiso 1 1 calc R . . . .
C20 C 0.9269(2) 0.14128(17) -0.01041(15) 0.0487(7) Uani 1 1 d . . . . .
H20 H 0.9689 0.1084 -0.0458 0.058 Uiso 1 1 calc R . . . .
C21 C 0.84180(19) 0.10399(16) 0.01972(14) 0.0422(6) Uani 1 1 d . . . . .
H21 H 0.8262 0.0463 0.0036 0.051 Uiso 1 1 calc R . . . .
C22 C 0.77897(16) 0.15139(14) 0.07377(12) 0.0270(5) Uani 1 1 d . . . . .
C23 C 0.91600(17) 0.37145(14) 0.08779(13) 0.0330(5) Uani 1 1 d . . . . .
H23 H 0.8778 0.3938 0.1352 0.040 Uiso 1 1 calc R . . . .
C24 C 0.8780(3) 0.41000(19) 0.02414(18) 0.0654(9) Uani 1 1 d . . . . .
H24A H 0.9171 0.3918 -0.0222 0.098 Uiso 1 1 calc GR . . . .
H24B H 0.8884 0.4698 0.0421 0.098 Uiso 1 1 calc GR . . . .
H24C H 0.8047 0.3926 0.0126 0.098 Uiso 1 1 calc GR . . . .
C25 C 1.0321(2) 0.39785(18) 0.10669(18) 0.0613(9) Uani 1 1 d . . . . .
H25A H 1.0554 0.3717 0.1453 0.092 Uiso 1 1 calc GR . . . .
H25B H 1.0431 0.4575 0.1266 0.092 Uiso 1 1 calc GR . . . .
H25C H 1.0712 0.3811 0.0601 0.092 Uiso 1 1 calc GR . . . .
C26 C 0.68556(18) 0.10974(14) 0.10696(13) 0.0323(5) Uani 1 1 d . . . . .
H26 H 0.6523 0.1542 0.1432 0.039 Uiso 1 1 calc R . . . .
C27 C 0.7187(2) 0.05140(19) 0.15362(17) 0.0582(8) Uani 1 1 d . . . . .
H27A H 0.7461 0.0043 0.1191 0.087 Uiso 1 1 calc GR . . . .
H27B H 0.6591 0.0324 0.1794 0.087 Uiso 1 1 calc GR . . . .
H27C H 0.7718 0.0805 0.1919 0.087 Uiso 1 1 calc GR . . . .
C28 C 0.6046(2) 0.06636(19) 0.04383(15) 0.0532(7) Uani 1 1 d . . . . .
H28A H 0.5822 0.1061 0.0178 0.080 Uiso 1 1 calc GR . . . .
H28B H 0.5454 0.0428 0.0668 0.080 Uiso 1 1 calc GR . . . .
H28C H 0.6348 0.0227 0.0067 0.080 Uiso 1 1 calc GR . . . .
C29 C 0.41323(15) 0.23771(12) -0.10046(11) 0.0207(4) Uani 1 1 d . . . . .
C30 C 0.35328(17) 0.27350(15) -0.03765(12) 0.0315(5) Uani 1 1 d . . . . .
H30 H 0.3870 0.3051 0.0086 0.038 Uiso 1 1 calc R . . . .
C31 C 0.24470(19) 0.26319(18) -0.04243(14) 0.0464(7) Uani 1 1 d . . . . .
H31 H 0.2067 0.2878 0.0005 0.056 Uiso 1 1 calc R . . . .
C32 C 0.19209(18) 0.21681(17) -0.11024(14) 0.0431(7) Uani 1 1 d . . . . .
H32 H 0.1191 0.2097 -0.1133 0.052 Uiso 1 1 calc R . . . .
C33 C 0.24980(18) 0.18125(16) -0.17330(13) 0.0367(6) Uani 1 1 d . . . . .
H33 H 0.2155 0.1498 -0.2194 0.044 Uiso 1 1 calc R . . . .
C34 C 0.35816(16) 0.19185(14) -0.16860(12) 0.0278(5) Uani 1 1 d . . . . .
H34 H 0.3955 0.1678 -0.2121 0.033 Uiso 1 1 calc R . . . .
C35 C 0.61142(16) 0.16666(13) -0.13982(11) 0.0222(4) Uani 1 1 d . . . . .
C36 C 0.71894(17) 0.17170(15) -0.15362(12) 0.0309(5) Uani 1 1 d . . . . .
H36 H 0.7582 0.2236 -0.1402 0.037 Uiso 1 1 calc R . . . .
C37 C 0.76840(19) 0.10120(16) -0.18683(14) 0.0397(6) Uani 1 1 d . . . . .
H37 H 0.8402 0.1063 -0.1948 0.048 Uiso 1 1 calc R . . . .
C38 C 0.7120(2) 0.02331(16) -0.20823(14) 0.0411(6) Uani 1 1 d . . . . .
H38 H 0.7451 -0.0240 -0.2311 0.049 Uiso 1 1 calc R . . . .
C39 C 0.6065(2) 0.01702(15) -0.19515(13) 0.0377(6) Uani 1 1 d . . . . .
H39 H 0.5677 -0.0351 -0.2094 0.045 Uiso 1 1 calc R . . . .
C40 C 0.55678(18) 0.08728(13) -0.16098(12) 0.0308(5) Uani 1 1 d . . . . .
H40 H 0.4853 0.0812 -0.1520 0.037 Uiso 1 1 calc R . . . .
Cu2 Cu 0.83477(2) 0.24520(2) 0.49673(2) 0.01973(7) Uani 1 1 d . . . . .
P2 P 0.93021(4) 0.27639(3) 0.40251(3) 0.02171(12) Uani 1 1 d . . . . .
N3 N 0.73031(12) 0.29375(10) 0.64063(9) 0.0182(3) Uani 1 1 d . . . . .
N4 N 0.68469(12) 0.15714(10) 0.57476(9) 0.0175(3) Uani 1 1 d . . . . .
C41 C 0.74211(14) 0.22990(12) 0.57871(11) 0.0176(4) Uani 1 1 d . . . . .
C42 C 0.65595(16) 0.29032(13) 0.70343(11) 0.0246(5) Uani 1 1 d . . . . .
H42A H 0.6312 0.3448 0.7239 0.030 Uiso 1 1 calc R . . . .
H42B H 0.6909 0.2752 0.7458 0.030 Uiso 1 1 calc R . . . .
C43 C 0.56403(16) 0.22618(13) 0.67112(12) 0.0264(5) Uani 1 1 d . . . . .
H43A H 0.5190 0.2190 0.7133 0.032 Uiso 1 1 calc R . . . .
H43B H 0.5231 0.2454 0.6341 0.032 Uiso 1 1 calc R . . . .
C44 C 0.60348(16) 0.14371(13) 0.63095(12) 0.0239(5) Uani 1 1 d . . . . .
H44A H 0.6331 0.1194 0.6695 0.029 Uiso 1 1 calc R . . . .
H44B H 0.5456 0.1052 0.6035 0.029 Uiso 1 1 calc R . . . .
C45 C 0.69470(15) 0.08656(12) 0.50801(11) 0.0195(4) Uani 1 1 d . . . . .
C46 C 0.76041(15) 0.02666(13) 0.51595(12) 0.0232(4) Uani 1 1 d . . . . .
C47 C 0.76384(17) -0.04330(13) 0.45255(13) 0.0307(5) Uani 1 1 d . . . . .
H47 H 0.8070 -0.0842 0.4558 0.037 Uiso 1 1 calc R . . . .
C48 C 0.70390(18) -0.05237(14) 0.38520(13) 0.0325(5) Uani 1 1 d . . . . .
H48 H 0.7063 -0.0998 0.3440 0.039 Uiso 1 1 calc R . . . .
C49 C 0.64094(17) 0.00781(14) 0.37851(12) 0.0294(5) Uani 1 1 d . . . . .
H49 H 0.6018 0.0010 0.3325 0.035 Uiso 1 1 calc R . . . .
C50 C 0.63472(15) 0.07922(12) 0.43971(11) 0.0224(4) Uani 1 1 d . . . . .
C51 C 0.82645(17) 0.03635(14) 0.58965(13) 0.0300(5) Uani 1 1 d . . . . .
H51 H 0.7889 0.0685 0.6335 0.036 Uiso 1 1 calc R . . . .
C52 C 0.93228(19) 0.08651(15) 0.58598(16) 0.0434(6) Uani 1 1 d . . . . .
H52A H 0.9720 0.0558 0.5445 0.065 Uiso 1 1 calc GR . . . .
H52B H 0.9705 0.0960 0.6348 0.065 Uiso 1 1 calc GR . . . .
H52C H 0.9207 0.1392 0.5763 0.065 Uiso 1 1 calc GR . . . .
C53 C 0.84242(19) -0.04681(16) 0.60672(15) 0.0411(6) Uani 1 1 d . . . . .
H53A H 0.7757 -0.0790 0.6051 0.062 Uiso 1 1 calc GR . . . .
H53B H 0.8751 -0.0369 0.6577 0.062 Uiso 1 1 calc GR . . . .
H53C H 0.8866 -0.0770 0.5682 0.062 Uiso 1 1 calc GR . . . .
C54 C 0.56485(17) 0.14457(14) 0.43051(12) 0.0280(5) Uani 1 1 d . . . . .
H54 H 0.5746 0.1911 0.4776 0.034 Uiso 1 1 calc R . . . .
C55 C 0.5948(2) 0.17894(16) 0.36044(14) 0.0417(6) Uani 1 1 d . . . . .
H55A H 0.6669 0.2023 0.3666 0.063 Uiso 1 1 calc GR . . . .
H55B H 0.5508 0.2216 0.3574 0.063 Uiso 1 1 calc GR . . . .
H55C H 0.5857 0.1345 0.3133 0.063 Uiso 1 1 calc GR . . . .
C56 C 0.44858(18) 0.10977(16) 0.42394(15) 0.0420(6) Uani 1 1 d . . . . .
H56A H 0.4364 0.0650 0.3773 0.063 Uiso 1 1 calc GR . . . .
H56B H 0.4057 0.1534 0.4216 0.063 Uiso 1 1 calc GR . . . .
H56C H 0.4310 0.0892 0.4688 0.063 Uiso 1 1 calc GR . . . .
C57 C 0.79373(15) 0.37249(12) 0.64858(11) 0.0196(4) Uani 1 1 d . . . . .
C58 C 0.75135(16) 0.43507(12) 0.62205(11) 0.0218(4) Uani 1 1 d . . . . .
C59 C 0.81285(18) 0.51087(13) 0.63073(12) 0.0279(5) Uani 1 1 d . . . . .
H59 H 0.7872 0.5532 0.6126 0.034 Uiso 1 1 calc R . . . .
C60 C 0.91188(18) 0.52373(13) 0.66608(12) 0.0312(5) Uani 1 1 d . . . . .
H60 H 0.9522 0.5746 0.6716 0.037 Uiso 1 1 calc R . . . .
C61 C 0.95107(17) 0.46178(13) 0.69315(12) 0.0290(5) Uani 1 1 d . . . . .
H61 H 1.0174 0.4717 0.7174 0.035 Uiso 1 1 calc R . . . .
C62 C 0.89332(16) 0.38427(13) 0.68491(11) 0.0239(4) Uani 1 1 d . . . . .
C63 C 0.93862(17) 0.31731(14) 0.71595(13) 0.0307(5) Uani 1 1 d . . . . .
H63 H 0.8907 0.2660 0.6990 0.037 Uiso 1 1 calc R . . . .
C64 C 0.9441(2) 0.34168(17) 0.80543(14) 0.0522(7) Uani 1 1 d . . . . .
H64A H 0.9936 0.3901 0.8238 0.078 Uiso 1 1 calc GR . . . .
H64B H 0.9660 0.2962 0.8237 0.078 Uiso 1 1 calc GR . . . .
H64C H 0.8760 0.3540 0.8249 0.078 Uiso 1 1 calc GR . . . .
C65 C 1.04643(19) 0.29779(16) 0.68254(17) 0.0484(7) Uani 1 1 d . . . . .
H65A H 1.0411 0.2829 0.6264 0.073 Uiso 1 1 calc GR . . . .
H65B H 1.0694 0.2521 0.6999 0.073 Uiso 1 1 calc GR . . . .
H65C H 1.0962 0.3462 0.7003 0.073 Uiso 1 1 calc GR . . . .
C66 C 0.64291(16) 0.42118(13) 0.58310(12) 0.0255(5) Uani 1 1 d . . . . .
H66 H 0.6055 0.3725 0.5962 0.031 Uiso 1 1 calc R . . . .
C67 C 0.57822(19) 0.49480(16) 0.61225(14) 0.0431(6) Uani 1 1 d . . . . .
H67A H 0.5751 0.5074 0.6682 0.065 Uiso 1 1 calc GR . . . .
H67B H 0.5084 0.4806 0.5896 0.065 Uiso 1 1 calc GR . . . .
H67C H 0.6104 0.5427 0.5973 0.065 Uiso 1 1 calc GR . . . .
C68 C 0.64901(19) 0.40065(15) 0.49408(13) 0.0374(6) Uani 1 1 d . . . . .
H68A H 0.6839 0.4477 0.4791 0.056 Uiso 1 1 calc GR . . . .
H68B H 0.5794 0.3883 0.4711 0.056 Uiso 1 1 calc GR . . . .
H68C H 0.6876 0.3530 0.4761 0.056 Uiso 1 1 calc GR . . . .
C69 C 1.05692(16) 0.31545(13) 0.45342(11) 0.0241(5) Uani 1 1 d . . . . .
C70 C 1.06079(19) 0.39232(14) 0.50941(13) 0.0368(6) Uani 1 1 d . . . . .
H70 H 1.0013 0.4210 0.5172 0.044 Uiso 1 1 calc R . . . .
C71 C 1.1510(2) 0.42611(18) 0.55304(15) 0.0537(8) Uani 1 1 d . . . . .
H71 H 1.1512 0.4768 0.5906 0.064 Uiso 1 1 calc R . . . .
C72 C 1.2407(2) 0.3862(2) 0.54200(15) 0.0564(8) Uani 1 1 d . . . . .
H72 H 1.3014 0.4091 0.5720 0.068 Uiso 1 1 calc R . . . .
C73 C 1.23948(19) 0.31157(18) 0.48564(16) 0.0476(7) Uani 1 1 d . . . . .
H73 H 1.3002 0.2845 0.4769 0.057 Uiso 1 1 calc R . . . .
C74 C 1.14864(17) 0.27644(15) 0.44188(13) 0.0332(5) Uani 1 1 d . . . . .
H74 H 1.1492 0.2259 0.4042 0.040 Uiso 1 1 calc R . . . .
C75 C 0.95727(16) 0.18055(14) 0.33062(11) 0.0248(5) Uani 1 1 d . . . . .
C76 C 0.91113(17) 0.10196(14) 0.33318(13) 0.0329(5) Uani 1 1 d . . . . .
H76 H 0.8693 0.0971 0.3749 0.039 Uiso 1 1 calc R . . . .
C77 C 0.9261(2) 0.03107(17) 0.27517(16) 0.0499(7) Uani 1 1 d . . . . .
H77 H 0.8944 -0.0207 0.2783 0.060 Uiso 1 1 calc R . . . .
C78 C 0.9870(2) 0.0365(2) 0.21326(17) 0.0607(9) Uani 1 1 d . . . . .
H78 H 0.9967 -0.0114 0.1743 0.073 Uiso 1 1 calc R . . . .
C79 C 1.0342(2) 0.1133(2) 0.20876(15) 0.0578(9) Uani 1 1 d . . . . .
H79 H 1.0760 0.1171 0.1667 0.069 Uiso 1 1 calc R . . . .
C80 C 1.01942(19) 0.18497(17) 0.26667(13) 0.0407(6) Uani 1 1 d . . . . .
H80 H 1.0512 0.2365 0.2629 0.049 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2113(5) . ?
Cu1 C1 1.9272(18) . ?
P1 C29 1.835(2) . ?
P1 C35 1.836(2) . ?
N1 C1 1.342(2) . ?
N1 C4 1.473(2) . ?
N1 C5 1.446(2) . ?
N2 C1 1.335(2) . ?
N2 C2 1.472(2) . ?
N2 C17 1.443(2) . ?
C2 C3 1.507(3) . ?
C3 C4 1.514(3) . ?
C5 C6 1.403(3) . ?
C5 C10 1.398(3) . ?
C6 C7 1.389(3) . ?
C6 C11 1.521(3) . ?
C7 C8 1.380(3) . ?
C8 C9 1.378(3) . ?
C9 C10 1.396(3) . ?
C10 C14 1.524(3) . ?
C11 C12 1.529(3) . ?
C11 C13 1.532(3) . ?
C14 C15 1.530(3) . ?
C14 C16 1.531(3) . ?
C17 C18 1.402(3) . ?
C17 C22 1.394(3) . ?
C18 C19 1.391(3) . ?
C18 C23 1.515(3) . ?
C19 C20 1.374(4) . ?
C20 C21 1.379(3) . ?
C21 C22 1.389(3) . ?
C22 C26 1.520(3) . ?
C23 C24 1.530(4) . ?
C23 C25 1.519(3) . ?
C26 C27 1.513(3) . ?
C26 C28 1.508(3) . ?
C29 C30 1.392(3) . ?
C29 C34 1.396(3) . ?
C30 C31 1.384(3) . ?
C31 C32 1.381(3) . ?
C32 C33 1.377(3) . ?
C33 C34 1.381(3) . ?
C35 C36 1.398(3) . ?
C35 C40 1.392(3) . ?
C36 C37 1.384(3) . ?
C37 C38 1.381(3) . ?
C38 C39 1.371(3) . ?
C39 C40 1.387(3) . ?
Cu2 P2 2.2097(5) . ?
Cu2 C41 1.9300(18) . ?
P2 C69 1.830(2) . ?
P2 C75 1.831(2) . ?
N3 C41 1.337(2) . ?
N3 C42 1.476(2) . ?
N3 C57 1.447(2) . ?
N4 C41 1.339(2) . ?
N4 C44 1.483(2) . ?
N4 C45 1.453(2) . ?
C42 C43 1.513(3) . ?
C43 C44 1.510(3) . ?
C45 C46 1.397(3) . ?
C45 C50 1.401(3) . ?
C46 C47 1.399(3) . ?
C46 C51 1.516(3) . ?
C47 C48 1.381(3) . ?
C48 C49 1.372(3) . ?
C49 C50 1.397(3) . ?
C50 C54 1.512(3) . ?
C51 C52 1.532(3) . ?
C51 C53 1.521(3) . ?
C54 C55 1.529(3) . ?
C54 C56 1.537(3) . ?
C57 C58 1.398(3) . ?
C57 C62 1.399(3) . ?
C58 C59 1.393(3) . ?
C58 C66 1.518(3) . ?
C59 C60 1.384(3) . ?
C60 C61 1.376(3) . ?
C61 C62 1.395(3) . ?
C62 C63 1.521(3) . ?
C63 C64 1.530(3) . ?
C63 C65 1.535(3) . ?
C66 C67 1.526(3) . ?
C66 C68 1.528(3) . ?
C69 C70 1.399(3) . ?
C69 C74 1.387(3) . ?
C70 C71 1.374(4) . ?
C71 C72 1.372(4) . ?
C72 C73 1.378(4) . ?
C73 C74 1.386(3) . ?
C75 C76 1.393(3) . ?
C75 C80 1.400(3) . ?
C76 C77 1.381(3) . ?
C77 C78 1.365(4) . ?
C78 C79 1.381(4) . ?
C79 C80 1.388(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Cu1 P1 177.51(6) . . ?
C29 P1 Cu1 107.31(6) . . ?
C29 P1 C35 105.12(9) . . ?
C35 P1 Cu1 102.92(6) . . ?
C1 N1 C4 125.11(16) . . ?
C1 N1 C5 119.49(15) . . ?
C5 N1 C4 115.23(14) . . ?
C1 N2 C2 124.78(15) . . ?
C1 N2 C17 119.78(16) . . ?
C17 N2 C2 115.27(15) . . ?
N1 C1 Cu1 121.76(14) . . ?
N2 C1 Cu1 121.03(13) . . ?
N2 C1 N1 117.21(17) . . ?
N2 C2 C3 109.47(17) . . ?
C2 C3 C4 109.70(17) . . ?
N1 C4 C3 110.50(15) . . ?
C6 C5 N1 118.97(18) . . ?
C10 C5 N1 118.68(17) . . ?
C10 C5 C6 122.22(19) . . ?
C5 C6 C11 122.36(19) . . ?
C7 C6 C5 117.36(19) . . ?
C7 C6 C11 120.27(19) . . ?
C8 C7 C6 121.5(2) . . ?
C9 C8 C7 120.3(2) . . ?
C8 C9 C10 120.8(2) . . ?
C5 C10 C14 122.32(19) . . ?
C9 C10 C5 117.89(19) . . ?
C9 C10 C14 119.79(19) . . ?
C6 C11 C12 111.69(19) . . ?
C6 C11 C13 110.82(19) . . ?
C12 C11 C13 110.6(2) . . ?
C10 C14 C15 111.48(19) . . ?
C10 C14 C16 110.2(2) . . ?
C15 C14 C16 111.4(2) . . ?
C18 C17 N2 118.20(18) . . ?
C22 C17 N2 118.80(17) . . ?
C22 C17 C18 122.81(18) . . ?
C17 C18 C23 122.29(18) . . ?
C19 C18 C17 117.1(2) . . ?
C19 C18 C23 120.6(2) . . ?
C20 C19 C18 121.0(2) . . ?
C19 C20 C21 120.6(2) . . ?
C20 C21 C22 120.9(2) . . ?
C17 C22 C26 121.99(18) . . ?
C21 C22 C17 117.4(2) . . ?
C21 C22 C26 120.6(2) . . ?
C18 C23 C24 110.8(2) . . ?
C18 C23 C25 112.9(2) . . ?
C25 C23 C24 110.4(2) . . ?
C27 C26 C22 112.0(2) . . ?
C28 C26 C22 111.40(19) . . ?
C28 C26 C27 111.8(2) . . ?
C30 C29 P1 119.18(16) . . ?
C30 C29 C34 116.57(19) . . ?
C34 C29 P1 123.65(14) . . ?
C31 C30 C29 121.5(2) . . ?
C32 C31 C30 120.8(2) . . ?
C33 C32 C31 118.7(2) . . ?
C32 C33 C34 120.5(2) . . ?
C33 C34 C29 121.91(19) . . ?
C36 C35 P1 117.12(16) . . ?
C40 C35 P1 126.21(16) . . ?
C40 C35 C36 116.66(19) . . ?
C37 C36 C35 121.6(2) . . ?
C38 C37 C36 120.6(2) . . ?
C39 C38 C37 118.8(2) . . ?
C38 C39 C40 120.9(2) . . ?
C39 C40 C35 121.5(2) . . ?
C41 Cu2 P2 172.80(6) . . ?
C69 P2 Cu2 101.77(6) . . ?
C69 P2 C75 103.88(9) . . ?
C75 P2 Cu2 110.08(7) . . ?
C41 N3 C42 124.52(16) . . ?
C41 N3 C57 119.34(14) . . ?
C57 N3 C42 116.13(15) . . ?
C41 N4 C44 124.83(15) . . ?
C41 N4 C45 119.20(14) . . ?
C45 N4 C44 115.78(14) . . ?
N3 C41 Cu2 120.30(13) . . ?
N3 C41 N4 117.63(16) . . ?
N4 C41 Cu2 122.03(13) . . ?
N3 C42 C43 109.35(15) . . ?
C44 C43 C42 109.80(17) . . ?
N4 C44 C43 109.60(16) . . ?
C46 C45 N4 118.39(17) . . ?
C46 C45 C50 122.65(18) . . ?
C50 C45 N4 118.89(18) . . ?
C45 C46 C47 117.35(19) . . ?
C45 C46 C51 122.01(18) . . ?
C47 C46 C51 120.6(2) . . ?
C48 C47 C46 120.9(2) . . ?
C49 C48 C47 120.7(2) . . ?
C48 C49 C50 121.1(2) . . ?
C45 C50 C54 122.76(18) . . ?
C49 C50 C45 117.4(2) . . ?
C49 C50 C54 119.83(19) . . ?
C46 C51 C52 110.73(19) . . ?
C46 C51 C53 112.98(19) . . ?
C53 C51 C52 110.63(19) . . ?
C50 C54 C55 111.62(18) . . ?
C50 C54 C56 111.05(18) . . ?
C55 C54 C56 110.70(19) . . ?
C58 C57 N3 118.50(18) . . ?
C58 C57 C62 122.50(18) . . ?
C62 C57 N3 118.95(18) . . ?
C57 C58 C66 121.70(18) . . ?
C59 C58 C57 117.93(19) . . ?
C59 C58 C66 120.35(19) . . ?
C60 C59 C58 120.5(2) . . ?
C61 C60 C59 120.5(2) . . ?
C60 C61 C62 121.3(2) . . ?
C57 C62 C63 122.76(18) . . ?
C61 C62 C57 117.24(19) . . ?
C61 C62 C63 120.00(19) . . ?
C62 C63 C64 110.96(19) . . ?
C62 C63 C65 112.13(19) . . ?
C64 C63 C65 111.0(2) . . ?
C58 C66 C67 112.99(18) . . ?
C58 C66 C68 111.44(17) . . ?
C67 C66 C68 110.08(19) . . ?
C70 C69 P2 116.25(17) . . ?
C74 C69 P2 126.44(16) . . ?
C74 C69 C70 117.3(2) . . ?
C71 C70 C69 121.1(2) . . ?
C72 C71 C70 121.0(2) . . ?
C71 C72 C73 118.8(2) . . ?
C72 C73 C74 120.7(3) . . ?
C73 C74 C69 121.0(2) . . ?
C76 C75 P2 122.30(15) . . ?
C76 C75 C80 117.3(2) . . ?
C80 C75 P2 120.18(18) . . ?
C77 C76 C75 121.5(2) . . ?
C78 C77 C76 120.4(3) . . ?
C77 C78 C79 119.7(3) . . ?
C78 C79 C80 120.3(2) . . ?
C79 C80 C75 120.7(3) . . ?


####################################################################### 
# 
# 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_e19mkw11
_database_code_depnum_ccdc_archive 'CCDC 2014372'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_audit_creation_date             2019-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H36 Cu N2 P'
_chemical_formula_sum            'C33 H36 Cu N2 P'
_chemical_formula_weight         555.15
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Yellow block'
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'
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                   12.9476(3)
_cell_length_b                   19.6806(3)
_cell_length_c                   13.1443(3)
_cell_angle_alpha                90
_cell_angle_beta                 119.072(3)
_cell_angle_gamma                90
_cell_volume                     2927.39(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9677
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      29.1860
_cell_measurement_theta_min      3.7040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.168
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27306
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.542
_diffrn_reflns_theta_min         3.547
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5856
_reflns_number_total             7159
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.025
_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)+(0.0338P)²+1.4061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0796
_refine_special_details          
;
The asymmetric unit comprises half of a dimer molecule, the 
remainder of which is generated via a crystallographic inversion centre.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C15(H15), C17(H17), C23(H23), C24(H24), C25(H25), C26(H26),
 C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.45216(2) 0.42641(2) 0.42807(2) 0.01790(6) Uani 1 1 d . . . . .
P1 P 0.53896(4) 0.45972(2) 0.62241(4) 0.02444(10) Uani 1 1 d . . . . .
N1 N 0.30339(11) 0.31568(7) 0.27347(11) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.48957(12) 0.30001(7) 0.33800(12) 0.0203(3) Uani 1 1 d . . . . .
C1 C 0.41055(13) 0.34288(8) 0.34117(13) 0.0166(3) Uani 1 1 d . . . . .
C2 C 0.30601(16) 0.25011(10) 0.22134(18) 0.0337(4) Uani 1 1 d . . . . .
H2A H 0.2593 0.2516 0.1371 0.040 Uiso 1 1 calc R . . . .
H2B H 0.2771 0.2137 0.2507 0.040 Uiso 1 1 calc R . . . .
C3 C 0.43655(15) 0.24132(9) 0.26024(15) 0.0261(4) Uani 1 1 d . . . . .
H3A H 0.4665 0.1988 0.3015 0.031 Uiso 1 1 calc R . . . .
H3B H 0.4512 0.2430 0.1946 0.031 Uiso 1 1 calc R . . . .
C4 C 0.61451(14) 0.31079(8) 0.39679(14) 0.0198(3) Uani 1 1 d . . . . .
C5 C 0.68364(15) 0.27737(9) 0.50221(14) 0.0238(3) Uani 1 1 d . . . . .
C6 C 0.80507(16) 0.28492(10) 0.55493(15) 0.0299(4) Uani 1 1 d . . . . .
H6 H 0.8524 0.2620 0.6242 0.036 Uiso 1 1 calc R . . . .
C7 C 0.85791(16) 0.32552(11) 0.50745(16) 0.0333(4) Uani 1 1 d . . . . .
C8 C 0.78619(16) 0.35971(10) 0.40411(16) 0.0305(4) Uani 1 1 d . . . . .
H8 H 0.8209 0.3881 0.3728 0.037 Uiso 1 1 calc R . . . .
C9 C 0.66375(15) 0.35254(8) 0.34623(14) 0.0232(3) Uani 1 1 d . . . . .
C10 C 0.62747(18) 0.23526(10) 0.55764(16) 0.0365(5) Uani 1 1 d . . . . .
H10A H 0.5661 0.2611 0.5606 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.6861 0.2230 0.6352 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.5943 0.1948 0.5125 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.99065(18) 0.33200(16) 0.5674(2) 0.0586(7) Uani 1 1 d . . . . .
H11A H 1.0124 0.3646 0.5268 0.088 Uiso 1 1 calc GR . . . .
H11B H 1.0248 0.2887 0.5674 0.088 Uiso 1 1 calc GR . . . .
H11C H 1.0192 0.3468 0.6462 0.088 Uiso 1 1 calc GR . . . .
C12 C 0.58648(17) 0.38897(9) 0.23367(16) 0.0295(4) Uani 1 1 d . . . . .
H12A H 0.5421 0.3563 0.1739 0.044 Uiso 1 1 calc GR . . . .
H12B H 0.6349 0.4153 0.2117 0.044 Uiso 1 1 calc GR . . . .
H12C H 0.5331 0.4185 0.2436 0.044 Uiso 1 1 calc GR . . . .
C13 C 0.19186(14) 0.34611(8) 0.24305(13) 0.0194(3) Uani 1 1 d . . . . .
C14 C 0.13184(15) 0.32695(9) 0.30196(14) 0.0250(4) Uani 1 1 d . . . . .
C15 C 0.01858(16) 0.35232(10) 0.26361(15) 0.0299(4) Uani 1 1 d . . . . .
H15 H -0.0221 0.3401 0.3028 0.036 Uiso 1 1 calc R . . . .
C16 C -0.03488(15) 0.39528(9) 0.16857(15) 0.0279(4) Uani 1 1 d . . . . .
C17 C 0.02802(15) 0.41439(9) 0.11308(15) 0.0266(4) Uani 1 1 d . . . . .
H17 H -0.0067 0.4440 0.0501 0.032 Uiso 1 1 calc R . . . .
C18 C 0.14157(15) 0.39066(8) 0.14864(14) 0.0227(3) Uani 1 1 d . . . . .
C19 C 0.18814(19) 0.27964(13) 0.40485(18) 0.0456(6) Uani 1 1 d . . . . .
H19A H 0.2003 0.2360 0.3798 0.068 Uiso 1 1 calc GR . . . .
H19B H 0.1372 0.2748 0.4385 0.068 Uiso 1 1 calc GR . . . .
H19C H 0.2628 0.2980 0.4619 0.068 Uiso 1 1 calc GR . . . .
C20 C -0.15932(18) 0.42066(12) 0.1252(2) 0.0462(5) Uani 1 1 d . . . . .
H20A H -0.2022 0.4181 0.0418 0.069 Uiso 1 1 calc GR . . . .
H20B H -0.1570 0.4669 0.1492 0.069 Uiso 1 1 calc GR . . . .
H20C H -0.1979 0.3930 0.1570 0.069 Uiso 1 1 calc GR . . . .
C21 C 0.20923(18) 0.41344(11) 0.08841(18) 0.0371(5) Uani 1 1 d . . . . .
H21A H 0.2750 0.4410 0.1406 0.056 Uiso 1 1 calc GR . . . .
H21B H 0.1582 0.4395 0.0206 0.056 Uiso 1 1 calc GR . . . .
H21C H 0.2376 0.3744 0.0657 0.056 Uiso 1 1 calc GR . . . .
C22 C 0.68643(17) 0.42318(9) 0.70527(14) 0.0266(4) Uani 1 1 d . . . . .
C23 C 0.71248(18) 0.36356(10) 0.77125(16) 0.0326(4) Uani 1 1 d . . . . .
H23 H 0.6520 0.3412 0.7765 0.039 Uiso 1 1 calc R . . . .
C24 C 0.8252(2) 0.33684(11) 0.82872(18) 0.0426(5) Uani 1 1 d . . . . .
H24 H 0.8400 0.2978 0.8737 0.051 Uiso 1 1 calc R . . . .
C25 C 0.9155(2) 0.36792(12) 0.81952(19) 0.0469(6) Uani 1 1 d . . . . .
H25 H 0.9913 0.3497 0.8572 0.056 Uiso 1 1 calc R . . . .
C26 C 0.8929(2) 0.42625(12) 0.7540(2) 0.0474(6) Uani 1 1 d . . . . .
H26 H 0.9535 0.4471 0.7469 0.057 Uiso 1 1 calc R . . . .
C27 C 0.78056(19) 0.45394(10) 0.69885(18) 0.0370(5) Uani 1 1 d . . . . .
H27 H 0.7673 0.4939 0.6565 0.044 Uiso 1 1 calc R . . . .
C28 C 0.46807(16) 0.44264(8) 0.71017(15) 0.0248(4) Uani 1 1 d . . . . .
C29 C 0.52820(18) 0.44143(9) 0.83212(15) 0.0283(4) Uani 1 1 d . . . . .
H29 H 0.6101 0.4453 0.8719 0.034 Uiso 1 1 calc R . . . .
C30 C 0.4680(2) 0.43461(9) 0.89456(19) 0.0402(5) Uani 1 1 d . . . . .
H30 H 0.5100 0.4330 0.9754 0.048 Uiso 1 1 calc R . . . .
C31 C 0.3469(2) 0.43024(10) 0.8382(2) 0.0479(6) Uani 1 1 d . . . . .
H31 H 0.3067 0.4261 0.8804 0.058 Uiso 1 1 calc R . . . .
C32 C 0.2855(2) 0.43202(11) 0.7181(2) 0.0486(6) Uani 1 1 d . . . . .
H32 H 0.2034 0.4297 0.6792 0.058 Uiso 1 1 calc R . . . .
C33 C 0.34514(18) 0.43720(10) 0.65486(18) 0.0364(4) Uani 1 1 d . . . . .
H33 H 0.3024 0.4370 0.5740 0.044 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.3558(5) 3_666 ?
Cu1 P1 2.3298(5) . ?
Cu1 C1 1.9234(15) . ?
P1 Cu1 2.3558(5) 3_666 ?
P1 C22 1.824(2) . ?
P1 C28 1.8208(18) . ?
N1 C1 1.3430(19) . ?
N1 C2 1.469(2) . ?
N1 C13 1.429(2) . ?
N2 C1 1.342(2) . ?
N2 C3 1.472(2) . ?
N2 C4 1.430(2) . ?
C2 C3 1.519(2) . ?
C4 C5 1.396(2) . ?
C4 C9 1.391(2) . ?
C5 C6 1.384(2) . ?
C5 C10 1.504(2) . ?
C6 C7 1.382(3) . ?
C7 C8 1.391(3) . ?
C7 C11 1.508(3) . ?
C8 C9 1.393(2) . ?
C9 C12 1.505(2) . ?
C13 C14 1.389(2) . ?
C13 C18 1.396(2) . ?
C14 C15 1.391(2) . ?
C14 C19 1.506(2) . ?
C15 C16 1.384(3) . ?
C16 C17 1.384(3) . ?
C16 C20 1.509(3) . ?
C17 C18 1.389(2) . ?
C18 C21 1.506(2) . ?
C22 C23 1.399(2) . ?
C22 C27 1.400(3) . ?
C23 C24 1.380(3) . ?
C24 C25 1.376(3) . ?
C25 C26 1.378(3) . ?
C26 C27 1.383(3) . ?
C28 C29 1.401(2) . ?
C28 C33 1.396(3) . ?
C29 C30 1.386(3) . ?
C30 C31 1.374(3) . ?
C31 C32 1.381(4) . ?
C32 C33 1.386(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
P1 Cu1 P1 88.712(16) . 3_666 ?
C1 Cu1 P1 133.14(4) . 3_666 ?
C1 Cu1 P1 137.59(5) . . ?
Cu1 P1 Cu1 91.286(16) . 3_666 ?
C22 P1 Cu1 111.28(6) . 3_666 ?
C22 P1 Cu1 110.55(5) . . ?
C28 P1 Cu1 121.30(6) . . ?
C28 P1 Cu1 117.56(6) . 3_666 ?
C28 P1 C22 104.63(8) . . ?
C1 N1 C2 114.12(13) . . ?
C1 N1 C13 126.62(13) . . ?
C13 N1 C2 119.12(13) . . ?
C1 N2 C3 114.17(13) . . ?
C1 N2 C4 124.69(13) . . ?
C4 N2 C3 121.00(13) . . ?
N1 C1 Cu1 129.44(11) . . ?
N2 C1 Cu1 123.91(11) . . ?
N2 C1 N1 106.65(13) . . ?
N1 C2 C3 102.53(13) . . ?
N2 C3 C2 102.21(13) . . ?
C5 C4 N2 118.55(14) . . ?
C9 C4 N2 119.36(14) . . ?
C9 C4 C5 122.07(15) . . ?
C4 C5 C10 120.85(16) . . ?
C6 C5 C4 118.09(16) . . ?
C6 C5 C10 121.04(16) . . ?
C7 C6 C5 121.80(17) . . ?
C6 C7 C8 118.59(16) . . ?
C6 C7 C11 120.07(19) . . ?
C8 C7 C11 121.34(19) . . ?
C7 C8 C9 121.80(17) . . ?
C4 C9 C8 117.59(16) . . ?
C4 C9 C12 120.73(15) . . ?
C8 C9 C12 121.67(16) . . ?
C14 C13 N1 119.54(14) . . ?
C14 C13 C18 121.36(15) . . ?
C18 C13 N1 118.91(14) . . ?
C13 C14 C15 118.50(15) . . ?
C13 C14 C19 120.69(16) . . ?
C15 C14 C19 120.81(16) . . ?
C16 C15 C14 121.56(16) . . ?
C15 C16 C20 121.16(17) . . ?
C17 C16 C15 118.53(16) . . ?
C17 C16 C20 120.31(17) . . ?
C16 C17 C18 121.94(16) . . ?
C13 C18 C21 121.01(16) . . ?
C17 C18 C13 118.08(15) . . ?
C17 C18 C21 120.91(16) . . ?
C23 C22 P1 124.59(15) . . ?
C23 C22 C27 116.44(18) . . ?
C27 C22 P1 118.88(14) . . ?
C24 C23 C22 122.08(19) . . ?
C25 C24 C23 120.0(2) . . ?
C24 C25 C26 119.6(2) . . ?
C25 C26 C27 120.4(2) . . ?
C26 C27 C22 121.5(2) . . ?
C29 C28 P1 123.85(14) . . ?
C33 C28 P1 118.84(14) . . ?
C33 C28 C29 116.97(17) . . ?
C30 C29 C28 121.29(19) . . ?
C31 C30 C29 120.7(2) . . ?
C30 C31 C32 119.1(2) . . ?
C31 C32 C33 120.6(2) . . ?
C32 C33 C28 121.3(2) . . ?


####################################################################### 
# 
# 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_s20djl04
_database_code_depnum_ccdc_archive 'CCDC 2014376'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_audit_creation_date             2020-03-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H50 Cu N2 P S2, C6 H6'
_chemical_formula_sum            'C47 H56 Cu N2 P S2'
_chemical_formula_weight         807.56
_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 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   10.70630(10)
_cell_length_b                   12.65770(10)
_cell_length_c                   32.3409(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.7990(10)
_cell_angle_gamma                90
_cell_volume                     4331.17(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15416
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.1960
_cell_measurement_theta_min      4.1750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            31062
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.349
_diffrn_reflns_theta_min         2.765
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7647
_reflns_number_total             8598
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8598
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.040
_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)+(0.0630P)²+1.5629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1215
_refine_special_details          
;
The asymmetric unit plays host to 1 molecule of benzene 
disordered in a 60:40 ratio, (in which the rings were treated as 
rigid hexagons)  plus one molecule of the copper complex. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C47-C46 \\sim C45-C44 \\sim C43-C42
 with sigma of 0.005
 C46-C45 \\sim C46A-C45A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 C45-C44 \\sim C45A-C44A
 with sigma of 0.02
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 C42-C47 \\sim C42A-C47A
 with sigma of 0.02
 C43-C44 \\sim C43A-C44A
 with sigma of 0.02
 C46-C42 \\sim C46A-C42A
 with sigma of 0.04
 C46-C44 \\sim C46A-C44A
 with sigma of 0.04
 C45-C43 \\sim C45A-C43A
 with sigma of 0.04
 C45-C47 \\sim C45A-C47A
 with sigma of 0.04
 C42-C44 \\sim C42A-C44A
 with sigma of 0.04
 C43-C47 \\sim C43A-C47A
 with sigma of 0.04
3. Others
 Fixed Sof: C42(0.6) H42(0.6) C47(0.6) H47(0.6) C46(0.6) H46(0.6) C45(0.6)
 H45(0.6) C44(0.6) H44(0.6) C43(0.6) H43(0.6) C42A(0.4) H42A(0.4) C47A(0.4)
 H47A(0.4) C46A(0.4) H46A(0.4) C45A(0.4) H45A(0.4) C44A(0.4) H44A(0.4)
 C43A(0.4) H43A(0.4)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C47(H47), C46(H46), C45(H45), C44(H44), C43(H43), C42A(H42A),
 C47A(H47A), C46A(H46A), C45A(H45A), C44A(H44A), C43A(H43A)
4.d Fitted hexagon refined as free rotating group:
 C42(C47,C46,C45,C44,C43), C42A(C47A,C46A,C45A,C44A,C43A)
4.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C)
;
_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 0.69202(3) 0.42185(2) 0.63126(2) 0.03295(10) Uani 1 1 d . . . . .
S1 S 0.47811(5) 0.36800(5) 0.61550(2) 0.04834(16) Uani 1 1 d . . . . .
S2 S 0.30181(5) 0.46939(5) 0.66890(2) 0.04390(14) Uani 1 1 d . . . . .
P1 P 0.57806(5) 0.53962(4) 0.66544(2) 0.02951(12) Uani 1 1 d . . . . .
N1 N 0.92071(15) 0.42425(12) 0.59238(5) 0.0301(3) Uani 1 1 d . . . . .
N2 N 0.91999(15) 0.30413(12) 0.64513(5) 0.0305(3) Uani 1 1 d . . . . .
C1 C 0.85890(18) 0.38173(14) 0.62174(6) 0.0293(4) Uani 1 1 d . . . . .
C2 C 1.0435(2) 0.38860(17) 0.58225(7) 0.0365(4) Uani 1 1 d . . . . .
H2A H 1.1102 0.4338 0.5961 0.044 Uiso 1 1 calc R U . . .
H2B H 1.0433 0.3938 0.5523 0.044 Uiso 1 1 calc R U . . .
C3 C 1.0686(2) 0.27542(17) 0.59621(8) 0.0424(5) Uani 1 1 d . . . . .
H3A H 1.0125 0.2283 0.5784 0.051 Uiso 1 1 calc R U . . .
H3B H 1.1550 0.2564 0.5939 0.051 Uiso 1 1 calc R U . . .
C4 C 1.0470(2) 0.26422(17) 0.64091(7) 0.0390(5) Uani 1 1 d . . . . .
H4A H 1.0541 0.1905 0.6492 0.047 Uiso 1 1 calc R U . . .
H4B H 1.1107 0.3039 0.6591 0.047 Uiso 1 1 calc R U . . .
C5 C 0.86970(19) 0.51499(15) 0.56867(6) 0.0318(4) Uani 1 1 d . . . . .
C6 C 0.9075(2) 0.61585(16) 0.58338(7) 0.0363(4) Uani 1 1 d . . . . .
C7 C 0.8676(2) 0.70160(18) 0.55766(8) 0.0445(5) Uani 1 1 d . . . . .
H7 H 0.8911 0.7696 0.5666 0.053 Uiso 1 1 calc R U . . .
C8 C 0.7939(2) 0.68714(19) 0.51931(8) 0.0483(6) Uani 1 1 d . . . . .
H8 H 0.7693 0.7453 0.5024 0.058 Uiso 1 1 calc R U . . .
C9 C 0.7563(2) 0.5874(2) 0.50571(7) 0.0458(5) Uani 1 1 d . . . . .
H9 H 0.7050 0.5792 0.4800 0.055 Uiso 1 1 calc R U . . .
C10 C 0.7939(2) 0.49818(17) 0.52999(7) 0.0370(4) Uani 1 1 d . . . . .
C11 C 0.9872(2) 0.63342(17) 0.62626(7) 0.0420(5) Uani 1 1 d . . . . .
H11 H 1.0245 0.5653 0.6357 0.050 Uiso 1 1 calc R U . . .
C12 C 0.9057(2) 0.6696(2) 0.65837(8) 0.0516(6) Uani 1 1 d . . . . .
H12A H 0.8669 0.7360 0.6498 0.077 Uiso 1 1 calc R U . . .
H12B H 0.9576 0.6777 0.6851 0.077 Uiso 1 1 calc R U . . .
H12C H 0.8413 0.6179 0.6604 0.077 Uiso 1 1 calc R U . . .
C13 C 1.0953(3) 0.7112(3) 0.62548(9) 0.0732(9) Uani 1 1 d . . . . .
H13A H 1.1492 0.6865 0.6064 0.110 Uiso 1 1 calc R U . . .
H13B H 1.1433 0.7169 0.6530 0.110 Uiso 1 1 calc R U . . .
H13C H 1.0617 0.7792 0.6166 0.110 Uiso 1 1 calc R U . . .
C14 C 0.7549(2) 0.3885(2) 0.51403(7) 0.0465(5) Uani 1 1 d . . . . .
H14 H 0.7981 0.3370 0.5339 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6124(3) 0.3712(3) 0.51128(10) 0.0722(9) Uani 1 1 d . . . . .
H15A H 0.5873 0.3860 0.5379 0.108 Uiso 1 1 calc R U . . .
H15B H 0.5923 0.2992 0.5037 0.108 Uiso 1 1 calc R U . . .
H15C H 0.5681 0.4175 0.4905 0.108 Uiso 1 1 calc R U . . .
C16 C 0.7947(3) 0.3677(2) 0.47122(9) 0.0651(8) Uani 1 1 d . . . . .
H16A H 0.7515 0.4159 0.4510 0.098 Uiso 1 1 calc R U . . .
H16B H 0.7734 0.2964 0.4627 0.098 Uiso 1 1 calc R U . . .
H16C H 0.8843 0.3776 0.4731 0.098 Uiso 1 1 calc R U . . .
C17 C 0.86133(19) 0.26218(15) 0.67900(6) 0.0332(4) Uani 1 1 d . . . . .
C18 C 0.8812(2) 0.31368(16) 0.71780(7) 0.0349(4) Uani 1 1 d . . . . .
C19 C 0.8221(2) 0.27183(18) 0.74970(7) 0.0425(5) Uani 1 1 d . . . . .
H19 H 0.8322 0.3052 0.7756 0.051 Uiso 1 1 calc R U . . .
C20 C 0.7486(2) 0.18153(19) 0.74346(7) 0.0442(5) Uani 1 1 d . . . . .
H20 H 0.7093 0.1552 0.7650 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7337(2) 0.13049(18) 0.70536(7) 0.0430(5) Uani 1 1 d . . . . .
H21 H 0.6856 0.0690 0.7017 0.052 Uiso 1 1 calc R U . . .
C22 C 0.7894(2) 0.16944(16) 0.67213(7) 0.0365(4) Uani 1 1 d . . . . .
C23 C 0.9718(2) 0.40700(17) 0.72664(7) 0.0388(5) Uani 1 1 d . . . . .
H23 H 0.9859 0.4363 0.6997 0.047 Uiso 1 1 calc R U . . .
C24 C 0.9218(2) 0.4954(2) 0.75153(8) 0.0500(6) Uani 1 1 d . . . . .
H24A H 0.8428 0.5204 0.7368 0.075 Uiso 1 1 calc R U . . .
H24B H 0.9817 0.5523 0.7551 0.075 Uiso 1 1 calc R U . . .
H24C H 0.9096 0.4691 0.7785 0.075 Uiso 1 1 calc R U . . .
C25 C 1.0999(2) 0.36816(19) 0.74981(8) 0.0466(5) Uani 1 1 d . . . . .
H25A H 1.0905 0.3466 0.7776 0.070 Uiso 1 1 calc R U . . .
H25B H 1.1606 0.4243 0.7512 0.070 Uiso 1 1 calc R U . . .
H25C H 1.1285 0.3093 0.7350 0.070 Uiso 1 1 calc R U . . .
C26 C 0.7717(2) 0.11147(18) 0.63046(7) 0.0428(5) Uani 1 1 d . . . . .
H26 H 0.8109 0.1542 0.6107 0.051 Uiso 1 1 calc R U . . .
C27 C 0.6329(3) 0.0981(2) 0.61260(10) 0.0643(8) Uani 1 1 d . . . . .
H27A H 0.5926 0.0550 0.6311 0.096 Uiso 1 1 calc R U . . .
H27B H 0.6256 0.0647 0.5857 0.096 Uiso 1 1 calc R U . . .
H27C H 0.5929 0.1661 0.6097 0.096 Uiso 1 1 calc R U . . .
C28 C 0.8367(3) 0.0037(2) 0.63392(10) 0.0679(8) Uani 1 1 d . . . . .
H28A H 0.9248 0.0125 0.6446 0.102 Uiso 1 1 calc R U . . .
H28B H 0.8280 -0.0286 0.6068 0.102 Uiso 1 1 calc R U . . .
H28C H 0.7983 -0.0407 0.6525 0.102 Uiso 1 1 calc R U . . .
C29 C 0.43681(18) 0.45583(15) 0.65099(6) 0.0328(4) Uani 1 1 d . . . . .
C30 C 0.53084(18) 0.65966(15) 0.63651(6) 0.0305(4) Uani 1 1 d . . . . .
C31 C 0.4341(2) 0.72561(16) 0.64623(7) 0.0367(4) Uani 1 1 d . . . . .
H31 H 0.3940 0.7102 0.6691 0.044 Uiso 1 1 calc R U . . .
C32 C 0.3984(2) 0.81346(16) 0.62188(7) 0.0392(5) Uani 1 1 d . . . . .
H32 H 0.3340 0.8569 0.6284 0.047 Uiso 1 1 calc R U . . .
C33 C 0.4576(2) 0.83711(17) 0.58809(7) 0.0418(5) Uani 1 1 d . . . . .
H33 H 0.4335 0.8967 0.5720 0.050 Uiso 1 1 calc R U . . .
C34 C 0.5526(2) 0.77267(18) 0.57808(7) 0.0436(5) Uani 1 1 d . . . . .
H34 H 0.5924 0.7889 0.5553 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5887(2) 0.68350(16) 0.60204(7) 0.0364(4) Uani 1 1 d . . . . .
H35 H 0.6518 0.6397 0.5950 0.044 Uiso 1 1 calc R U . . .
C36 C 0.58270(19) 0.57452(17) 0.72008(6) 0.0345(4) Uani 1 1 d . . . . .
C37 C 0.6146(2) 0.67525(18) 0.73576(7) 0.0414(5) Uani 1 1 d . . . . .
H37 H 0.6269 0.7296 0.7175 0.050 Uiso 1 1 calc R U . . .
C38 C 0.6282(2) 0.6951(2) 0.77841(8) 0.0562(7) Uani 1 1 d . . . . .
H38 H 0.6490 0.7625 0.7886 0.067 Uiso 1 1 calc R U . . .
C39 C 0.6110(3) 0.6150(3) 0.80555(9) 0.0671(8) Uani 1 1 d . . . . .
H39 H 0.6199 0.6283 0.8341 0.081 Uiso 1 1 calc R U . . .
C40 C 0.5806(3) 0.5150(3) 0.79067(8) 0.0624(7) Uani 1 1 d . . . . .
H40 H 0.5693 0.4612 0.8093 0.075 Uiso 1 1 calc R U . . .
C41 C 0.5668(2) 0.4938(2) 0.74836(7) 0.0462(5) Uani 1 1 d . . . . .
H41 H 0.5468 0.4258 0.7386 0.055 Uiso 1 1 calc R U . . .
C42 C 0.7818(7) 1.0460(5) 0.50257(18) 0.082(5) Uani 0.6 1 d DG . P A 1
H42 H 0.8085 1.0909 0.5249 0.098 Uiso 0.6 1 calc R U P A 1
C47 C 0.8457(5) 1.0443(5) 0.4683(2) 0.088(2) Uani 0.6 1 d DG . P A 1
H47 H 0.9152 1.0881 0.4677 0.106 Uiso 0.6 1 calc R U P A 1
C46 C 0.8059(6) 0.9771(6) 0.43485(16) 0.075(3) Uani 0.6 1 d DG . P A 1
H46 H 0.8487 0.9760 0.4119 0.090 Uiso 0.6 1 calc R U P A 1
C45 C 0.7022(5) 0.9116(4) 0.43573(12) 0.0597(17) Uani 0.6 1 d DG . P A 1
H45 H 0.6755 0.8666 0.4134 0.072 Uiso 0.6 1 calc R U P A 1
C44 C 0.6382(4) 0.9133(3) 0.47004(14) 0.0609(14) Uani 0.6 1 d DG . P A 1
H44 H 0.5688 0.8694 0.4706 0.073 Uiso 0.6 1 calc R U P A 1
C43 C 0.6781(7) 0.9804(5) 0.50346(14) 0.076(2) Uani 0.6 1 d DG . P A 1
H43 H 0.6353 0.9816 0.5264 0.091 Uiso 0.6 1 calc R U P A 1
C42A C 0.8769(9) 1.0847(7) 0.4822(3) 0.081(3) Uani 0.4 1 d DG . P B 2
H42A H 0.9353 1.1371 0.4916 0.097 Uiso 0.4 1 calc R U P B 2
C47A C 0.8776(9) 1.0387(7) 0.4432(3) 0.086(3) Uani 0.4 1 d DG . P B 2
H47A H 0.9363 1.0604 0.4265 0.104 Uiso 0.4 1 calc R U P B 2
C46A C 0.7903(11) 0.9604(8) 0.4291(2) 0.084(6) Uani 0.4 1 d DG . P B 2
H46A H 0.7908 0.9297 0.4030 0.101 Uiso 0.4 1 calc R U P B 2
C45A C 0.7025(9) 0.9281(6) 0.4540(3) 0.076(3) Uani 0.4 1 d DG . P B 2
H45A H 0.6441 0.8757 0.4446 0.091 Uiso 0.4 1 calc R U P B 2
C44A C 0.7019(10) 0.9741(8) 0.4930(3) 0.086(4) Uani 0.4 1 d DG . P B 2
H44A H 0.6431 0.9525 0.5096 0.103 Uiso 0.4 1 calc R U P B 2
C43A C 0.7891(12) 1.0524(9) 0.5071(2) 0.104(9) Uani 0.4 1 d DG . P B 2
H43A H 0.7887 1.0832 0.5332 0.125 Uiso 0.4 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.3690(6) . ?
Cu1 P1 2.3120(5) . ?
Cu1 C1 1.927(2) . ?
S1 C29 1.704(2) . ?
S2 C29 1.646(2) . ?
P1 C29 1.848(2) . ?
P1 C30 1.8152(19) . ?
P1 C36 1.815(2) . ?
N1 C1 1.349(2) . ?
N1 C2 1.473(2) . ?
N1 C5 1.441(2) . ?
N2 C1 1.347(2) . ?
N2 C4 1.477(2) . ?
N2 C17 1.444(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.514(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.505(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.400(3) . ?
C5 C10 1.400(3) . ?
C6 C7 1.394(3) . ?
C6 C11 1.529(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.399(3) . ?
C10 C14 1.517(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.525(3) . ?
C11 C13 1.523(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.531(4) . ?
C14 C16 1.532(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.401(3) . ?
C17 C22 1.403(3) . ?
C18 C19 1.395(3) . ?
C18 C23 1.527(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.397(3) . ?
C22 C26 1.521(3) . ?
C23 H23 0.9800 . ?
C23 C24 1.522(3) . ?
C23 C25 1.540(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.519(4) . ?
C26 C28 1.529(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C31 1.403(3) . ?
C30 C35 1.389(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.395(3) . ?
C36 C41 1.399(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.372(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.374(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.380(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C47 1.3900 . ?
C42 C43 1.3900 . ?
C47 H47 0.9300 . ?
C47 C46 1.3900 . ?
C46 H46 0.9300 . ?
C46 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C43 1.3900 . ?
C43 H43 0.9300 . ?
C42A H42A 0.9300 . ?
C42A C47A 1.3900 . ?
C42A C43A 1.3900 . ?
C47A H47A 0.9300 . ?
C47A C46A 1.3900 . ?
C46A H46A 0.9300 . ?
C46A C45A 1.3900 . ?
C45A H45A 0.9300 . ?
C45A C44A 1.3900 . ?
C44A H44A 0.9300 . ?
C44A C43A 1.3900 . ?
C43A H43A 0.9300 . ?

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
P1 Cu1 S1 74.04(2) . . ?
C1 Cu1 S1 141.19(6) . . ?
C1 Cu1 P1 144.72(6) . . ?
C29 S1 Cu1 90.53(7) . . ?
C29 P1 Cu1 88.87(7) . . ?
C30 P1 Cu1 114.77(7) . . ?
C30 P1 C29 101.38(9) . . ?
C36 P1 Cu1 133.21(7) . . ?
C36 P1 C29 106.59(10) . . ?
C36 P1 C30 105.20(9) . . ?
C1 N1 C2 125.77(16) . . ?
C1 N1 C5 120.36(16) . . ?
C5 N1 C2 113.84(16) . . ?
C1 N2 C4 124.93(17) . . ?
C1 N2 C17 117.64(16) . . ?
C17 N2 C4 117.25(16) . . ?
N1 C1 Cu1 125.02(14) . . ?
N2 C1 Cu1 119.00(14) . . ?
N2 C1 N1 115.97(17) . . ?
N1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
N1 C2 C3 110.32(17) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 C2 109.23(17) . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
N2 C4 C3 109.59(17) . . ?
N2 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 N1 118.65(18) . . ?
C10 C5 N1 118.37(18) . . ?
C10 C5 C6 122.70(19) . . ?
C5 C6 C11 122.19(19) . . ?
C7 C6 C5 117.4(2) . . ?
C7 C6 C11 120.4(2) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.1(2) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C14 122.34(19) . . ?
C9 C10 C5 117.2(2) . . ?
C9 C10 C14 120.5(2) . . ?
C6 C11 H11 107.4 . . ?
C12 C11 C6 111.30(19) . . ?
C12 C11 H11 107.4 . . ?
C13 C11 C6 113.5(2) . . ?
C13 C11 H11 107.4 . . ?
C13 C11 C12 109.4(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 108.0 . . ?
C10 C14 C15 111.8(2) . . ?
C10 C14 C16 111.4(2) . . ?
C15 C14 H14 108.0 . . ?
C15 C14 C16 109.6(2) . . ?
C16 C14 H14 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 118.94(18) . . ?
C18 C17 C22 122.40(19) . . ?
C22 C17 N2 118.64(18) . . ?
C17 C18 C23 122.20(19) . . ?
C19 C18 C17 117.5(2) . . ?
C19 C18 C23 120.2(2) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(2) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C26 122.36(19) . . ?
C21 C22 C17 117.5(2) . . ?
C21 C22 C26 120.1(2) . . ?
C18 C23 H23 107.8 . . ?
C18 C23 C25 109.68(18) . . ?
C24 C23 C18 113.79(19) . . ?
C24 C23 H23 107.8 . . ?
C24 C23 C25 109.64(19) . . ?
C25 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.7 . . ?
C22 C26 C28 111.8(2) . . ?
C27 C26 C22 111.9(2) . . ?
C27 C26 H26 107.7 . . ?
C27 C26 C28 109.7(2) . . ?
C28 C26 H26 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S1 C29 P1 104.96(11) . . ?
S2 C29 S1 129.58(13) . . ?
S2 C29 P1 125.44(12) . . ?
C31 C30 P1 122.66(16) . . ?
C35 C30 P1 118.19(15) . . ?
C35 C30 C31 119.05(18) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.1(2) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 120.2(2) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 P1 123.02(17) . . ?
C37 C36 C41 118.5(2) . . ?
C41 C36 P1 118.10(17) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(2) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.3(3) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.7(3) . . ?
C41 C40 H40 119.7 . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.1(3) . . ?
C40 C41 H41 120.0 . . ?
C47 C42 H42 120.0 . . ?
C47 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C47 H47 120.0 . . ?
C42 C47 C46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C47A C42A H42A 120.0 . . ?
C47A C42A C43A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C47A H47A 120.0 . . ?
C42A C47A C46A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?

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 S1 C29 S2 -170.58(15) . . . . ?
Cu1 S1 C29 P1 10.83(9) . . . . ?
Cu1 P1 C29 S1 -11.10(9) . . . . ?
Cu1 P1 C29 S2 170.23(13) . . . . ?
Cu1 P1 C30 C31 161.85(15) . . . . ?
Cu1 P1 C30 C35 -14.62(18) . . . . ?
Cu1 P1 C36 C37 116.43(17) . . . . ?
Cu1 P1 C36 C41 -56.5(2) . . . . ?
P1 C30 C31 C32 -177.05(16) . . . . ?
P1 C30 C35 C34 177.81(17) . . . . ?
P1 C36 C37 C38 -173.94(17) . . . . ?
P1 C36 C41 C40 174.32(19) . . . . ?
N1 C2 C3 C4 -49.7(2) . . . . ?
N1 C5 C6 C7 173.28(19) . . . . ?
N1 C5 C6 C11 -8.0(3) . . . . ?
N1 C5 C10 C9 -173.63(18) . . . . ?
N1 C5 C10 C14 5.2(3) . . . . ?
N2 C17 C18 C19 179.29(18) . . . . ?
N2 C17 C18 C23 -5.3(3) . . . . ?
N2 C17 C22 C21 180.00(18) . . . . ?
N2 C17 C22 C26 0.3(3) . . . . ?
C1 N1 C2 C3 21.8(3) . . . . ?
C1 N1 C5 C6 92.3(2) . . . . ?
C1 N1 C5 C10 -93.7(2) . . . . ?
C1 N2 C4 C3 -30.2(3) . . . . ?
C1 N2 C17 C18 -85.1(2) . . . . ?
C1 N2 C17 C22 96.8(2) . . . . ?
C2 N1 C1 Cu1 -174.49(15) . . . . ?
C2 N1 C1 N2 4.2(3) . . . . ?
C2 N1 C5 C6 -85.7(2) . . . . ?
C2 N1 C5 C10 88.4(2) . . . . ?
C2 C3 C4 N2 53.4(2) . . . . ?
C4 N2 C1 Cu1 179.08(15) . . . . ?
C4 N2 C1 N1 0.3(3) . . . . ?
C4 N2 C17 C18 90.3(2) . . . . ?
C4 N2 C17 C22 -87.8(2) . . . . ?
C5 N1 C1 Cu1 7.8(3) . . . . ?
C5 N1 C1 N2 -173.50(17) . . . . ?
C5 N1 C2 C3 -160.40(18) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C5 C6 C11 C12 -100.7(2) . . . . ?
C5 C6 C11 C13 135.4(2) . . . . ?
C5 C10 C14 C15 113.4(3) . . . . ?
C5 C10 C14 C16 -123.6(2) . . . . ?
C6 C5 C10 C9 0.2(3) . . . . ?
C6 C5 C10 C14 179.1(2) . . . . ?
C6 C7 C8 C9 1.0(4) . . . . ?
C7 C6 C11 C12 78.0(3) . . . . ?
C7 C6 C11 C13 -45.9(3) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C8 C9 C10 C5 0.7(3) . . . . ?
C8 C9 C10 C14 -178.2(2) . . . . ?
C9 C10 C14 C15 -67.7(3) . . . . ?
C9 C10 C14 C16 55.3(3) . . . . ?
C10 C5 C6 C7 -0.5(3) . . . . ?
C10 C5 C6 C11 178.2(2) . . . . ?
C11 C6 C7 C8 -178.8(2) . . . . ?
C17 N2 C1 Cu1 -5.9(2) . . . . ?
C17 N2 C1 N1 175.34(17) . . . . ?
C17 N2 C4 C3 154.78(18) . . . . ?
C17 C18 C19 C20 1.3(3) . . . . ?
C17 C18 C23 C24 138.9(2) . . . . ?
C17 C18 C23 C25 -97.9(2) . . . . ?
C17 C22 C26 C27 -123.7(2) . . . . ?
C17 C22 C26 C28 112.8(3) . . . . ?
C18 C17 C22 C21 1.9(3) . . . . ?
C18 C17 C22 C26 -177.80(19) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C18 C23 C24 -45.9(3) . . . . ?
C19 C18 C23 C25 77.3(3) . . . . ?
C19 C20 C21 C22 -1.4(4) . . . . ?
C20 C21 C22 C17 0.1(3) . . . . ?
C20 C21 C22 C26 179.9(2) . . . . ?
C21 C22 C26 C27 56.6(3) . . . . ?
C21 C22 C26 C28 -66.9(3) . . . . ?
C22 C17 C18 C19 -2.6(3) . . . . ?
C22 C17 C18 C23 172.75(19) . . . . ?
C23 C18 C19 C20 -174.2(2) . . . . ?
C29 P1 C30 C31 67.79(18) . . . . ?
C29 P1 C30 C35 -108.67(17) . . . . ?
C29 P1 C36 C37 -139.00(18) . . . . ?
C29 P1 C36 C41 48.05(19) . . . . ?
C30 P1 C29 S1 103.95(11) . . . . ?
C30 P1 C29 S2 -74.71(15) . . . . ?
C30 P1 C36 C37 -31.9(2) . . . . ?
C30 P1 C36 C41 155.17(17) . . . . ?
C30 C31 C32 C33 -0.2(3) . . . . ?
C31 C30 C35 C34 1.2(3) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
C32 C33 C34 C35 0.1(3) . . . . ?
C33 C34 C35 C30 -1.0(3) . . . . ?
C35 C30 C31 C32 -0.6(3) . . . . ?
C36 P1 C29 S1 -146.23(10) . . . . ?
C36 P1 C29 S2 35.11(16) . . . . ?
C36 P1 C30 C31 -43.09(19) . . . . ?
C36 P1 C30 C35 140.44(16) . . . . ?
C36 C37 C38 C39 0.4(4) . . . . ?
C37 C36 C41 C40 1.1(3) . . . . ?
C37 C38 C39 C40 0.1(4) . . . . ?
C38 C39 C40 C41 -0.1(4) . . . . ?
C39 C40 C41 C36 -0.5(4) . . . . ?
C41 C36 C37 C38 -1.0(3) . . . . ?
C42 C47 C46 C45 0.0 . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C45 C44 C43 C42 0.0 . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
C42A C47A C46A C45A 0.0 . . . . ?
C47A C42A C43A C44A 0.0 . . . . ?
C47A C46A C45A C44A 0.0 . . . . ?
C46A C45A C44A C43A 0.0 . . . . ?
C45A C44A C43A C42A 0.0 . . . . ?
C43A C42A C47A C46A 0.0 . . . . ?

#===end






####################################################################### 
# 
# 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_s20djl02
_database_code_depnum_ccdc_archive 'CCDC 2014374'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_audit_creation_date             2020-02-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H57 Cu N3 O P'
_chemical_formula_sum            'C44 H57 Cu N3 O P'
_chemical_formula_weight         738.43
_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 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.54860(10)
_cell_length_b                   18.95330(10)
_cell_length_c                   17.66000(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.2330(10)
_cell_angle_gamma                90
_cell_volume                     4032.76(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21114
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2360
_cell_measurement_theta_min      3.6440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.476
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.112
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32573
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.380
_diffrn_reflns_theta_min         3.497
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7547
_reflns_number_total             8055
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8055
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.027
_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)+(0.0432P)²+1.8688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0876
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.27872(2) 0.72582(2) 0.60899(2) 0.01821(7) Uani 1 1 d . . . . .
P1 P 0.44110(3) 0.84177(2) 0.62001(2) 0.02116(8) Uani 1 1 d . . . . .
O1 O 0.45978(10) 0.85470(7) 0.77798(6) 0.0337(3) Uani 1 1 d . . . . .
N1 N 0.14053(9) 0.62041(6) 0.51671(6) 0.0193(2) Uani 1 1 d . . . . .
N2 N 0.25080(9) 0.67273(6) 0.45019(6) 0.0182(2) Uani 1 1 d . . . . .
N3 N 0.33053(10) 0.77528(6) 0.70630(7) 0.0217(2) Uani 1 1 d . . . . .
C1 C 0.21873(10) 0.66890(7) 0.51635(7) 0.0170(2) Uani 1 1 d . . . . .
C2 C 0.09237(12) 0.57048(8) 0.45219(8) 0.0260(3) Uani 1 1 d . . . . .
H2A H 0.0251 0.5903 0.4174 0.031 Uiso 1 1 calc R . . . .
H2B H 0.0733 0.5268 0.4738 0.031 Uiso 1 1 calc R . . . .
C3 C 0.17486(13) 0.55587(8) 0.40616(8) 0.0251(3) Uani 1 1 d . . . . .
H3A H 0.1408 0.5272 0.3602 0.030 Uiso 1 1 calc R . . . .
H3B H 0.2384 0.5305 0.4388 0.030 Uiso 1 1 calc R . . . .
C4 C 0.21128(12) 0.62592(8) 0.38095(8) 0.0237(3) Uani 1 1 d . . . . .
H4A H 0.2704 0.6185 0.3563 0.028 Uiso 1 1 calc R . . . .
H4B H 0.1495 0.6480 0.3426 0.028 Uiso 1 1 calc R . . . .
C5 C 0.09934(11) 0.61395(7) 0.58497(8) 0.0201(3) Uani 1 1 d . . . . .
C6 C 0.00637(12) 0.65381(8) 0.58769(9) 0.0249(3) Uani 1 1 d . . . . .
C7 C -0.03411(13) 0.64429(8) 0.65320(9) 0.0293(3) Uani 1 1 d . . . . .
H7 H -0.0952 0.6703 0.6572 0.035 Uiso 1 1 calc R . . . .
C8 C 0.01506(14) 0.59704(8) 0.71193(9) 0.0312(3) Uani 1 1 d . . . . .
H8 H -0.0124 0.5921 0.7554 0.037 Uiso 1 1 calc R . . . .
C9 C 0.10479(14) 0.55693(8) 0.70691(9) 0.0300(3) Uani 1 1 d . . . . .
H9 H 0.1362 0.5247 0.7466 0.036 Uiso 1 1 calc R . . . .
C10 C 0.14882(12) 0.56431(8) 0.64276(8) 0.0245(3) Uani 1 1 d . . . . .
C11 C -0.04779(13) 0.70620(9) 0.52296(9) 0.0314(3) Uani 1 1 d . . . . .
H11 H -0.0291 0.6918 0.4749 0.038 Uiso 1 1 calc R . . . .
C12 C -0.00376(16) 0.78112(10) 0.54321(12) 0.0436(4) Uani 1 1 d . . . . .
H12A H -0.0231 0.7973 0.5892 0.065 Uiso 1 1 calc GR . . . .
H12B H -0.0360 0.8119 0.4997 0.065 Uiso 1 1 calc GR . . . .
H12C H 0.0755 0.7812 0.5535 0.065 Uiso 1 1 calc GR . . . .
C13 C -0.17392(15) 0.70614(13) 0.50475(11) 0.0485(5) Uani 1 1 d . . . . .
H13A H -0.2010 0.6586 0.4953 0.073 Uiso 1 1 calc GR . . . .
H13B H -0.2052 0.7343 0.4587 0.073 Uiso 1 1 calc GR . . . .
H13C H -0.1950 0.7254 0.5487 0.073 Uiso 1 1 calc GR . . . .
C14 C 0.24694(13) 0.51932(8) 0.63656(9) 0.0288(3) Uani 1 1 d . . . . .
H14 H 0.2543 0.5250 0.5831 0.035 Uiso 1 1 calc R . . . .
C15 C 0.35614(17) 0.54177(14) 0.69414(15) 0.0631(7) Uani 1 1 d . . . . .
H15A H 0.3711 0.5901 0.6845 0.095 Uiso 1 1 calc GR . . . .
H15B H 0.4150 0.5124 0.6871 0.095 Uiso 1 1 calc GR . . . .
H15C H 0.3512 0.5369 0.7472 0.095 Uiso 1 1 calc GR . . . .
C16 C 0.2277(2) 0.44211(11) 0.6485(2) 0.0706(8) Uani 1 1 d . . . . .
H16A H 0.2084 0.4359 0.6970 0.106 Uiso 1 1 calc GR . . . .
H16B H 0.2942 0.4161 0.6508 0.106 Uiso 1 1 calc GR . . . .
H16C H 0.1683 0.4251 0.6054 0.106 Uiso 1 1 calc GR . . . .
C17 C 0.33207(12) 0.72370(7) 0.44253(7) 0.0197(3) Uani 1 1 d . . . . .
C18 C 0.29593(12) 0.78883(8) 0.40734(8) 0.0233(3) Uani 1 1 d . . . . .
C19 C 0.37702(14) 0.83572(8) 0.39767(9) 0.0302(3) Uani 1 1 d . . . . .
H19 H 0.3559 0.8799 0.3756 0.036 Uiso 1 1 calc R . . . .
C20 C 0.48857(14) 0.81751(9) 0.42048(9) 0.0331(4) Uani 1 1 d . . . . .
H20 H 0.5415 0.8495 0.4139 0.040 Uiso 1 1 calc R . . . .
C21 C 0.52116(13) 0.75197(9) 0.45299(9) 0.0293(3) Uani 1 1 d . . . . .
H21 H 0.5960 0.7400 0.4672 0.035 Uiso 1 1 calc R . . . .
C22 C 0.44401(12) 0.70350(8) 0.46484(8) 0.0230(3) Uani 1 1 d . . . . .
C23 C 0.17360(13) 0.80751(8) 0.37593(8) 0.0259(3) Uani 1 1 d . . . . .
H23 H 0.1304 0.7707 0.3929 0.031 Uiso 1 1 calc R . . . .
C24 C 0.14523(15) 0.87824(9) 0.40688(11) 0.0396(4) Uani 1 1 d . . . . .
H24A H 0.1645 0.8769 0.4634 0.059 Uiso 1 1 calc GR . . . .
H24B H 0.0672 0.8871 0.3862 0.059 Uiso 1 1 calc GR . . . .
H24C H 0.1862 0.9152 0.3904 0.059 Uiso 1 1 calc GR . . . .
C25 C 0.13980(16) 0.80844(10) 0.28551(9) 0.0386(4) Uani 1 1 d . . . . .
H25A H 0.1783 0.8458 0.2676 0.058 Uiso 1 1 calc GR . . . .
H25B H 0.0612 0.8159 0.2660 0.058 Uiso 1 1 calc GR . . . .
H25C H 0.1587 0.7641 0.2663 0.058 Uiso 1 1 calc GR . . . .
C26 C 0.48110(12) 0.63122(8) 0.49929(9) 0.0267(3) Uani 1 1 d . . . . .
H26 H 0.4149 0.6056 0.5031 0.032 Uiso 1 1 calc R . . . .
C27 C 0.56010(15) 0.63648(10) 0.58217(10) 0.0398(4) Uani 1 1 d . . . . .
H27A H 0.6263 0.6609 0.5802 0.060 Uiso 1 1 calc GR . . . .
H27B H 0.5790 0.5899 0.6031 0.060 Uiso 1 1 calc GR . . . .
H27C H 0.5247 0.6619 0.6155 0.060 Uiso 1 1 calc GR . . . .
C28 C 0.53329(17) 0.58891(11) 0.44514(12) 0.0453(4) Uani 1 1 d . . . . .
H28A H 0.4800 0.5829 0.3947 0.068 Uiso 1 1 calc GR . . . .
H28B H 0.5558 0.5435 0.4681 0.068 Uiso 1 1 calc GR . . . .
H28C H 0.5968 0.6137 0.4386 0.068 Uiso 1 1 calc GR . . . .
C29 C 0.28806(13) 0.76361(8) 0.77593(8) 0.0269(3) Uani 1 1 d . . . . .
H29 H 0.3237 0.7978 0.8168 0.032 Uiso 1 1 calc R . . . .
C30 C 0.16375(16) 0.77587(11) 0.75354(11) 0.0447(4) Uani 1 1 d . . . . .
H30A H 0.1477 0.8231 0.7340 0.067 Uiso 1 1 calc GR . . . .
H30B H 0.1373 0.7695 0.7991 0.067 Uiso 1 1 calc GR . . . .
H30C H 0.1275 0.7428 0.7134 0.067 Uiso 1 1 calc GR . . . .
C31 C 0.31662(19) 0.69029(10) 0.80887(11) 0.0453(4) Uani 1 1 d . . . . .
H31A H 0.2837 0.6561 0.7692 0.068 Uiso 1 1 calc GR . . . .
H31B H 0.2886 0.6838 0.8537 0.068 Uiso 1 1 calc GR . . . .
H31C H 0.3958 0.6844 0.8247 0.068 Uiso 1 1 calc GR . . . .
C32 C 0.41112(12) 0.82305(7) 0.71673(8) 0.0216(3) Uani 1 1 d . . . . .
C33 C 0.35534(12) 0.92148(8) 0.59224(8) 0.0248(3) Uani 1 1 d . . . . .
C34 C 0.25943(14) 0.93329(9) 0.61508(9) 0.0327(3) Uani 1 1 d . . . . .
H34 H 0.2402 0.9023 0.6499 0.039 Uiso 1 1 calc R . . . .
C35 C 0.19200(17) 0.99107(11) 0.58626(10) 0.0442(4) Uani 1 1 d . . . . .
H35 H 0.1278 0.9984 0.6017 0.053 Uiso 1 1 calc R . . . .
C36 C 0.22020(18) 1.03783(10) 0.53460(11) 0.0460(5) Uani 1 1 d . . . . .
H36 H 0.1754 1.0767 0.5158 0.055 Uiso 1 1 calc R . . . .
C37 C 0.31474(16) 1.02652(9) 0.51117(10) 0.0405(4) Uani 1 1 d . . . . .
H37 H 0.3337 1.0578 0.4764 0.049 Uiso 1 1 calc R . . . .
C38 C 0.38159(14) 0.96873(9) 0.53924(9) 0.0322(3) Uani 1 1 d . . . . .
H38 H 0.4448 0.9612 0.5227 0.039 Uiso 1 1 calc R . . . .
C39 C 0.58074(12) 0.88012(8) 0.65431(8) 0.0227(3) Uani 1 1 d . . . . .
C40 C 0.60343(13) 0.94687(8) 0.68859(8) 0.0268(3) Uani 1 1 d . . . . .
H40 H 0.5455 0.9747 0.6950 0.032 Uiso 1 1 calc R . . . .
C41 C 0.71134(14) 0.97221(9) 0.71325(9) 0.0328(3) Uani 1 1 d . . . . .
H41 H 0.7251 1.0171 0.7351 0.039 Uiso 1 1 calc R . . . .
C42 C 0.79878(14) 0.93087(11) 0.70551(10) 0.0389(4) Uani 1 1 d . . . . .
H42 H 0.8711 0.9480 0.7219 0.047 Uiso 1 1 calc R . . . .
C43 C 0.77809(14) 0.86417(11) 0.67331(10) 0.0392(4) Uani 1 1 d . . . . .
H43 H 0.8368 0.8359 0.6692 0.047 Uiso 1 1 calc R . . . .
C44 C 0.66982(13) 0.83921(9) 0.64695(9) 0.0302(3) Uani 1 1 d . . . . .
H44 H 0.6566 0.7947 0.6241 0.036 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.9053(11) . ?
Cu1 C1 1.9283(13) . ?
P1 C32 1.8826(14) . ?
P1 C33 1.8400(15) . ?
P1 C39 1.8364(15) . ?
O1 C32 1.2383(17) . ?
N1 C1 1.3458(17) . ?
N1 C2 1.4746(17) . ?
N1 C5 1.4435(16) . ?
N2 C1 1.3398(17) . ?
N2 C4 1.4796(16) . ?
N2 C17 1.4383(17) . ?
N3 C29 1.4871(18) . ?
N3 C32 1.3314(19) . ?
C2 C3 1.510(2) . ?
C3 C4 1.511(2) . ?
C5 C6 1.402(2) . ?
C5 C10 1.399(2) . ?
C6 C7 1.399(2) . ?
C6 C11 1.523(2) . ?
C7 C8 1.379(2) . ?
C8 C9 1.382(2) . ?
C9 C10 1.399(2) . ?
C10 C14 1.527(2) . ?
C11 C12 1.529(3) . ?
C11 C13 1.524(2) . ?
C14 C15 1.521(3) . ?
C14 C16 1.508(2) . ?
C17 C18 1.399(2) . ?
C17 C22 1.402(2) . ?
C18 C19 1.397(2) . ?
C18 C23 1.521(2) . ?
C19 C20 1.388(2) . ?
C20 C21 1.382(2) . ?
C21 C22 1.392(2) . ?
C22 C26 1.518(2) . ?
C23 C24 1.527(2) . ?
C23 C25 1.533(2) . ?
C26 C27 1.524(2) . ?
C26 C28 1.529(2) . ?
C29 C30 1.516(2) . ?
C29 C31 1.510(2) . ?
C33 C34 1.390(2) . ?
C33 C38 1.400(2) . ?
C34 C35 1.390(2) . ?
C35 C36 1.387(3) . ?
C36 C37 1.378(3) . ?
C37 C38 1.385(2) . ?
C39 C40 1.397(2) . ?
C39 C44 1.396(2) . ?
C40 C41 1.387(2) . ?
C41 C42 1.386(3) . ?
C42 C43 1.381(3) . ?
C43 C44 1.390(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
N3 Cu1 C1 173.90(5) . . ?
C33 P1 C32 98.41(6) . . ?
C39 P1 C32 100.93(6) . . ?
C39 P1 C33 101.30(7) . . ?
C1 N1 C2 125.20(11) . . ?
C1 N1 C5 119.59(11) . . ?
C5 N1 C2 115.20(11) . . ?
C1 N2 C4 125.12(11) . . ?
C1 N2 C17 120.81(11) . . ?
C17 N2 C4 114.05(10) . . ?
C29 N3 Cu1 124.19(9) . . ?
C32 N3 Cu1 120.92(9) . . ?
C32 N3 C29 114.87(11) . . ?
N1 C1 Cu1 119.36(9) . . ?
N2 C1 Cu1 124.64(10) . . ?
N2 C1 N1 116.00(11) . . ?
N1 C2 C3 109.83(11) . . ?
C2 C3 C4 107.86(12) . . ?
N2 C4 C3 110.02(11) . . ?
C6 C5 N1 118.59(12) . . ?
C10 C5 N1 118.46(12) . . ?
C10 C5 C6 122.77(13) . . ?
C5 C6 C11 121.77(13) . . ?
C7 C6 C5 117.18(14) . . ?
C7 C6 C11 121.04(14) . . ?
C8 C7 C6 121.08(15) . . ?
C7 C8 C9 120.70(14) . . ?
C8 C9 C10 120.67(14) . . ?
C5 C10 C9 117.55(14) . . ?
C5 C10 C14 121.71(12) . . ?
C9 C10 C14 120.74(13) . . ?
C6 C11 C12 111.93(14) . . ?
C6 C11 C13 112.15(14) . . ?
C13 C11 C12 109.63(16) . . ?
C15 C14 C10 112.93(14) . . ?
C16 C14 C10 111.62(14) . . ?
C16 C14 C15 109.11(19) . . ?
C18 C17 N2 118.95(12) . . ?
C18 C17 C22 122.71(13) . . ?
C22 C17 N2 118.12(12) . . ?
C17 C18 C23 122.41(13) . . ?
C19 C18 C17 117.31(14) . . ?
C19 C18 C23 120.18(14) . . ?
C20 C19 C18 121.09(15) . . ?
C21 C20 C19 120.11(14) . . ?
C20 C21 C22 121.21(15) . . ?
C17 C22 C26 121.98(13) . . ?
C21 C22 C17 117.51(14) . . ?
C21 C22 C26 120.50(13) . . ?
C18 C23 C24 112.72(13) . . ?
C18 C23 C25 109.85(13) . . ?
C24 C23 C25 109.78(14) . . ?
C22 C26 C27 111.71(13) . . ?
C22 C26 C28 111.07(13) . . ?
C27 C26 C28 110.96(14) . . ?
N3 C29 C30 109.99(13) . . ?
N3 C29 C31 110.73(13) . . ?
C31 C29 C30 110.95(15) . . ?
O1 C32 P1 121.76(11) . . ?
O1 C32 N3 128.34(13) . . ?
N3 C32 P1 109.84(9) . . ?
C34 C33 P1 122.96(12) . . ?
C34 C33 C38 118.40(15) . . ?
C38 C33 P1 118.30(12) . . ?
C33 C34 C35 120.55(17) . . ?
C36 C35 C34 120.20(18) . . ?
C37 C36 C35 119.83(17) . . ?
C36 C37 C38 120.13(17) . . ?
C37 C38 C33 120.88(17) . . ?
C40 C39 P1 124.16(12) . . ?
C44 C39 P1 117.68(11) . . ?
C44 C39 C40 118.15(14) . . ?
C41 C40 C39 120.82(15) . . ?
C42 C41 C40 120.24(16) . . ?
C43 C42 C41 119.69(15) . . ?
C42 C43 C44 120.21(17) . . ?
C43 C44 C39 120.85(16) . . ?


