# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_1-c
_database_code_depnum_ccdc_archive 'CCDC 2499974'
loop_
_audit_author_name
_audit_author_address
'Jing-Lin Chen'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_audit_creation_date             2025-06-25
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H33 Cu N3 P2, Cl O4'
_chemical_formula_sum            'C36 H33 Cl Cu N3 O4 P2'
_chemical_formula_weight         732.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   13.1077(8)
_cell_length_b                   19.8491(13)
_cell_length_c                   13.2457(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.073(2)
_cell_angle_gamma                90
_cell_volume                     3426.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.524
_cell_measurement_theta_min      2.921
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46942
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         3.092
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4747
_reflns_number_total             7858
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7858
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.042
_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)+(0.0702P)²+5.0427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C24(H24), C20(H20), C30(H30), C26(H26), C7(H7), C5(H5), C36(H36),
 C22(H22), C21(H21), C10(H10), C18(H18), C23(H23), C14(H14), C8(H8), C32(H32),
 C29(H29), C9(H9), C27(H27), C2(H2), C4(H4), C28(H28), C3(H3A), C35(H35),
 C34(H34), C17(H17), C33(H33), C15(H15), C16(H16)
;
_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 0.63575(4) 0.75400(2) 0.23549(3) 0.04050(15) Uani 1 1 d . . . . .
P2 P 0.55706(7) 0.75039(5) 0.38140(7) 0.0360(2) Uani 1 1 d . . . . .
P1 P 0.64076(8) 0.63931(5) 0.23025(7) 0.0381(2) Uani 1 1 d . . . . .
Cl1 Cl 0.79670(11) 1.00079(6) -0.09771(9) 0.0664(3) Uani 1 1 d . . . . .
N2 N 0.7729(2) 0.80180(16) 0.2313(2) 0.0440(7) Uani 1 1 d . . . . .
N1 N 0.5664(2) 0.81052(16) 0.1205(2) 0.0433(7) Uani 1 1 d . . . . .
N3 N 0.7155(3) 0.87144(17) 0.0922(3) 0.0521(9) Uani 1 1 d . . . . .
H3 H 0.737323 0.900871 0.051999 0.063 Uiso 1 1 calc R U . . .
C19 C 0.5356(3) 0.59542(19) 0.1570(3) 0.0415(8) Uani 1 1 d . . . . .
C25 C 0.4308(3) 0.7877(2) 0.3908(3) 0.0421(9) Uani 1 1 d . . . . .
C31 C 0.6254(3) 0.7774(2) 0.5023(3) 0.0440(9) Uani 1 1 d . . . . .
C6 C 0.7919(3) 0.84758(19) 0.1621(3) 0.0421(9) Uani 1 1 d . . . . .
C13 C 0.7549(3) 0.5904(2) 0.2097(3) 0.0440(9) Uani 1 1 d . . . . .
C1 C 0.6119(3) 0.8591(2) 0.0717(3) 0.0465(9) Uani 1 1 d . . . . .
O3 O 0.7558(4) 1.0056(2) -0.0030(3) 0.0980(14) Uani 1 1 d . . . . .
C24 C 0.4846(3) 0.5410(2) 0.1944(3) 0.0526(10) Uani 1 1 d . . . . .
H24 H 0.503086 0.526380 0.260509 0.063 Uiso 1 1 calc R U . . .
C11 C 0.6229(3) 0.61887(19) 0.3622(3) 0.0417(9) Uani 1 1 d . . . . .
H11A H 0.608419 0.571177 0.367862 0.050 Uiso 1 1 calc R U . . .
H11B H 0.685376 0.628767 0.405626 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5038(3) 0.6177(2) 0.0597(3) 0.0519(10) Uani 1 1 d . . . . .
H20 H 0.535224 0.654967 0.033793 0.062 Uiso 1 1 calc R U . . .
C12 C 0.5344(3) 0.65981(18) 0.3967(3) 0.0414(9) Uani 1 1 d . . . . .
H12A H 0.527496 0.650058 0.467363 0.050 Uiso 1 1 calc R U . . .
H12B H 0.470933 0.647095 0.356856 0.050 Uiso 1 1 calc R U . . .
C30 C 0.3565(3) 0.7564(2) 0.4418(3) 0.0542(11) Uani 1 1 d . . . . .
H30 H 0.369066 0.713881 0.469956 0.065 Uiso 1 1 calc R U . . .
C26 C 0.4078(3) 0.8498(2) 0.3465(3) 0.0538(11) Uani 1 1 d . . . . .
H26 H 0.455113 0.870725 0.309307 0.065 Uiso 1 1 calc R U . . .
C7 C 0.8912(3) 0.8735(2) 0.1561(3) 0.0538(11) Uani 1 1 d . . . . .
H7 H 0.902400 0.906398 0.108506 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4650(3) 0.8018(2) 0.0957(3) 0.0577(11) Uani 1 1 d . . . . .
H5 H 0.432479 0.767734 0.128302 0.069 Uiso 1 1 calc R U . . .
C36 C 0.6601(4) 0.7332(3) 0.5793(3) 0.0625(12) Uani 1 1 d . . . . .
H36 H 0.649894 0.687143 0.570628 0.075 Uiso 1 1 calc R U . . .
C22 C 0.3775(4) 0.5297(3) 0.0390(4) 0.0669(13) Uani 1 1 d . . . . .
H22 H 0.325324 0.507253 -0.000650 0.080 Uiso 1 1 calc R U . . .
C21 C 0.4251(4) 0.5847(3) 0.0004(4) 0.0679(13) Uani 1 1 d . . . . .
H21 H 0.404575 0.599664 -0.065156 0.081 Uiso 1 1 calc R U . . .
C10 C 0.8530(4) 0.7803(3) 0.2954(4) 0.0644(13) Uani 1 1 d . . . . .
H10 H 0.840422 0.749063 0.344883 0.077 Uiso 1 1 calc R U . . .
C18 C 0.7637(4) 0.5222(2) 0.2289(4) 0.0667(13) Uani 1 1 d . . . . .
H18 H 0.708513 0.499022 0.250995 0.080 Uiso 1 1 calc R U . . .
C23 C 0.4074(4) 0.5085(2) 0.1356(4) 0.0631(12) Uani 1 1 d . . . . .
H23 H 0.375222 0.471591 0.161728 0.076 Uiso 1 1 calc R U . . .
C14 C 0.8377(4) 0.6230(3) 0.1769(4) 0.0771(16) Uani 1 1 d . . . . .
H14 H 0.833256 0.668804 0.162163 0.093 Uiso 1 1 calc R U . . .
C8 C 0.9706(4) 0.8496(3) 0.2209(4) 0.0658(13) Uani 1 1 d . . . . .
H8 H 1.036852 0.865460 0.217100 0.079 Uiso 1 1 calc R U . . .
C32 C 0.6433(4) 0.8455(3) 0.5181(4) 0.0672(13) Uani 1 1 d . . . . .
H32 H 0.622957 0.875978 0.466563 0.081 Uiso 1 1 calc R U . . .
C29 C 0.2640(4) 0.7879(3) 0.4508(4) 0.0679(14) Uani 1 1 d . . . . .
H29 H 0.214874 0.766653 0.485367 0.082 Uiso 1 1 calc R U . . .
C9 C 0.9520(4) 0.8019(3) 0.2919(4) 0.0719(14) Uani 1 1 d . . . . .
H9 H 1.005250 0.784586 0.336378 0.086 Uiso 1 1 calc R U . . .
C27 C 0.3156(4) 0.8810(2) 0.3568(4) 0.0683(14) Uani 1 1 d . . . . .
H27 H 0.301838 0.923244 0.328031 0.082 Uiso 1 1 calc R U . . .
C2 C 0.5572(4) 0.8987(3) -0.0022(4) 0.0702(14) Uani 1 1 d . . . . .
H2 H 0.590970 0.931128 -0.036902 0.084 Uiso 1 1 calc R U . . .
C4 C 0.4071(4) 0.8397(3) 0.0259(4) 0.0740(15) Uani 1 1 d . . . . .
H4 H 0.337023 0.831971 0.011992 0.089 Uiso 1 1 calc R U . . .
C28 C 0.2443(4) 0.8502(3) 0.4092(4) 0.0688(14) Uani 1 1 d . . . . .
H28 H 0.182440 0.871617 0.416616 0.083 Uiso 1 1 calc R U . . .
C3 C 0.4547(4) 0.8898(3) -0.0235(4) 0.0824(17) Uani 1 1 d . . . . .
H3A H 0.417095 0.917081 -0.070863 0.099 Uiso 1 1 calc R U . . .
C35 C 0.7099(5) 0.7576(4) 0.6691(4) 0.0823(17) Uani 1 1 d . . . . .
H35 H 0.734007 0.727505 0.719866 0.099 Uiso 1 1 calc R U . . .
C34 C 0.7243(4) 0.8250(4) 0.6847(5) 0.0881(19) Uani 1 1 d . . . . .
H34 H 0.756458 0.840998 0.745942 0.106 Uiso 1 1 calc R U . . .
C17 C 0.8526(5) 0.4879(3) 0.2160(5) 0.0855(18) Uani 1 1 d . . . . .
H17 H 0.857366 0.441906 0.228844 0.103 Uiso 1 1 calc R U . . .
C33 C 0.6905(4) 0.8683(3) 0.6087(5) 0.0843(18) Uani 1 1 d . . . . .
H33 H 0.699808 0.914416 0.618538 0.101 Uiso 1 1 calc R U . . .
C15 C 0.9276(5) 0.5887(4) 0.1655(6) 0.113(3) Uani 1 1 d . . . . .
H15 H 0.983819 0.611503 0.144994 0.135 Uiso 1 1 calc R U . . .
O2 O 0.8344(6) 0.9377(3) -0.1042(6) 0.180(3) Uani 1 1 d . . . . .
O4 O 0.7153(6) 0.9931(4) -0.1786(4) 0.190(3) Uani 1 1 d . . . . .
C16 C 0.9333(5) 0.5217(4) 0.1843(6) 0.106(2) Uani 1 1 d . . . . .
H16 H 0.993381 0.498581 0.175384 0.127 Uiso 1 1 calc R U . . .
O1 O 0.8534(6) 1.0535(3) -0.1187(4) 0.171(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2860(10) . ?
Cu1 P1 2.2787(11) . ?
Cu1 N2 2.039(3) . ?
Cu1 N1 2.028(3) . ?
P2 C25 1.829(4) . ?
P2 C31 1.831(4) . ?
P2 C12 1.837(4) . ?
P1 C19 1.821(4) . ?
P1 C13 1.828(4) . ?
P1 C11 1.833(4) . ?
Cl1 O3 1.419(4) . ?
Cl1 O2 1.353(5) . ?
Cl1 O4 1.438(6) . ?
Cl1 O1 1.330(4) . ?
N2 C6 1.333(5) . ?
N2 C10 1.348(6) . ?
N1 C1 1.336(5) . ?
N1 C5 1.347(5) . ?
N3 H3 0.8600 . ?
N3 C6 1.374(5) . ?
N3 C1 1.378(5) . ?
C19 C24 1.389(5) . ?
C19 C20 1.384(5) . ?
C25 C30 1.390(5) . ?
C25 C26 1.385(5) . ?
C31 C36 1.384(6) . ?
C31 C32 1.384(6) . ?
C6 C7 1.410(5) . ?
C13 C18 1.379(6) . ?
C13 C14 1.374(6) . ?
C1 C2 1.394(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.372(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.525(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C30 H30 0.9300 . ?
C30 C29 1.380(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.362(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.358(6) . ?
C36 H36 0.9300 . ?
C36 C35 1.382(7) . ?
C22 H22 0.9300 . ?
C22 C21 1.382(7) . ?
C22 C23 1.364(7) . ?
C21 H21 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.372(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.377(7) . ?
C23 H23 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.383(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.369(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.368(7) . ?
C9 H9 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.366(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.355(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.376(7) . ?
C28 H28 0.9300 . ?
C3 H3A 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.363(9) . ?
C34 H34 0.9300 . ?
C34 C33 1.363(9) . ?
C17 H17 0.9300 . ?
C17 C16 1.356(8) . ?
C33 H33 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.352(9) . ?
C16 H16 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 P2 90.66(4) . . ?
N2 Cu1 P2 121.04(9) . . ?
N2 Cu1 P1 115.83(10) . . ?
N1 Cu1 P2 116.49(10) . . ?
N1 Cu1 P1 122.81(10) . . ?
N1 Cu1 N2 92.78(13) . . ?
C25 P2 Cu1 122.48(12) . . ?
C25 P2 C31 100.64(17) . . ?
C25 P2 C12 103.35(18) . . ?
C31 P2 Cu1 120.52(13) . . ?
C31 P2 C12 105.06(19) . . ?
C12 P2 Cu1 102.49(12) . . ?
C19 P1 Cu1 118.14(13) . . ?
C19 P1 C13 104.57(18) . . ?
C19 P1 C11 103.66(18) . . ?
C13 P1 Cu1 124.21(14) . . ?
C13 P1 C11 102.31(17) . . ?
C11 P1 Cu1 100.67(12) . . ?
O3 Cl1 O4 110.3(4) . . ?
O2 Cl1 O3 107.1(4) . . ?
O2 Cl1 O4 95.8(5) . . ?
O1 Cl1 O3 113.8(3) . . ?
O1 Cl1 O2 119.9(5) . . ?
O1 Cl1 O4 108.4(4) . . ?
C6 N2 Cu1 124.5(3) . . ?
C6 N2 C10 117.3(4) . . ?
C10 N2 Cu1 117.8(3) . . ?
C1 N1 Cu1 125.1(3) . . ?
C1 N1 C5 117.0(3) . . ?
C5 N1 Cu1 117.7(3) . . ?
C6 N3 H3 112.6 . . ?
C6 N3 C1 134.8(3) . . ?
C1 N3 H3 112.6 . . ?
C24 C19 P1 123.2(3) . . ?
C20 C19 P1 118.7(3) . . ?
C20 C19 C24 118.1(4) . . ?
C30 C25 P2 122.5(3) . . ?
C26 C25 P2 119.4(3) . . ?
C26 C25 C30 118.1(4) . . ?
C36 C31 P2 123.5(3) . . ?
C32 C31 P2 118.5(4) . . ?
C32 C31 C36 118.0(4) . . ?
N2 C6 N3 121.5(3) . . ?
N2 C6 C7 121.9(4) . . ?
N3 C6 C7 116.6(4) . . ?
C18 C13 P1 123.2(3) . . ?
C14 C13 P1 118.8(3) . . ?
C14 C13 C18 117.9(4) . . ?
N1 C1 N3 121.0(4) . . ?
N1 C1 C2 121.6(4) . . ?
N3 C1 C2 117.5(4) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.2(4) . . ?
C23 C24 H24 119.4 . . ?
P1 C11 H11A 109.6 . . ?
P1 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 P1 110.2(3) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
C11 C12 P2 110.6(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.4(4) . . ?
C29 C30 H30 119.8 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.6 . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.1(4) . . ?
C8 C7 H7 120.5 . . ?
N1 C5 H5 117.9 . . ?
N1 C5 C4 124.1(4) . . ?
C4 C5 H5 117.9 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0(5) . . ?
C35 C36 H36 120.0 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C23 C22 C21 119.6(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
N2 C10 H10 118.1 . . ?
N2 C10 C9 123.8(5) . . ?
C9 C10 H10 118.1 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.2(5) . . ?
C17 C18 H18 119.4 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(5) . . ?
C15 C14 H14 119.6 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.5(4) . . ?
C9 C8 H8 120.3 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.7(5) . . ?
C33 C32 H32 119.7 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.4(4) . . ?
C28 C29 H29 119.8 . . ?
C10 C9 C8 118.3(5) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 H2 120.1 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.3(5) . . ?
C3 C4 H4 120.8 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0(4) . . ?
C27 C28 H28 120.0 . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C36 C35 H35 119.4 . . ?
C34 C35 C36 121.3(6) . . ?
C34 C35 H35 119.4 . . ?
C35 C34 H34 120.7 . . ?
C35 C34 C33 118.6(5) . . ?
C33 C34 H34 120.7 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.5(5) . . ?
C16 C17 H17 120.3 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.3(6) . . ?
C34 C33 H33 119.3 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(6) . . ?
C16 C15 H15 120.2 . . ?
C17 C16 H16 119.6 . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16 119.6 . . ?

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 P2 C25 C30 139.2(3) . . . . ?
Cu1 P2 C25 C26 -41.4(4) . . . . ?
Cu1 P2 C31 C36 -107.8(4) . . . . ?
Cu1 P2 C31 C32 72.3(4) . . . . ?
Cu1 P2 C12 C11 36.2(3) . . . . ?
Cu1 P1 C19 C24 -131.7(3) . . . . ?
Cu1 P1 C19 C20 47.4(4) . . . . ?
Cu1 P1 C13 C18 165.1(3) . . . . ?
Cu1 P1 C13 C14 -12.6(5) . . . . ?
Cu1 P1 C11 C12 46.9(3) . . . . ?
Cu1 N2 C6 N3 6.6(5) . . . . ?
Cu1 N2 C6 C7 -172.8(3) . . . . ?
Cu1 N2 C10 C9 171.3(4) . . . . ?
Cu1 N1 C1 N3 4.9(5) . . . . ?
Cu1 N1 C1 C2 -175.8(3) . . . . ?
Cu1 N1 C5 C4 174.6(4) . . . . ?
P2 C25 C30 C29 177.0(4) . . . . ?
P2 C25 C26 C27 -176.4(4) . . . . ?
P2 C31 C36 C35 -179.1(4) . . . . ?
P2 C31 C32 C33 177.5(4) . . . . ?
P1 C19 C24 C23 -178.4(4) . . . . ?
P1 C19 C20 C21 178.7(3) . . . . ?
P1 C13 C18 C17 -177.5(4) . . . . ?
P1 C13 C14 C15 176.6(5) . . . . ?
P1 C11 C12 P2 -56.8(3) . . . . ?
N2 C6 C7 C8 2.0(6) . . . . ?
N2 C10 C9 C8 2.0(8) . . . . ?
N1 C1 C2 C3 2.3(8) . . . . ?
N1 C5 C4 C3 0.7(8) . . . . ?
N3 C6 C7 C8 -177.4(4) . . . . ?
N3 C1 C2 C3 -178.4(5) . . . . ?
C19 P1 C13 C18 -54.9(4) . . . . ?
C19 P1 C13 C14 127.4(4) . . . . ?
C19 P1 C11 C12 -75.8(3) . . . . ?
C19 C24 C23 C22 -1.2(7) . . . . ?
C19 C20 C21 C22 0.6(7) . . . . ?
C25 P2 C31 C36 114.0(4) . . . . ?
C25 P2 C31 C32 -65.8(4) . . . . ?
C25 P2 C12 C11 164.3(3) . . . . ?
C25 C30 C29 C28 0.3(8) . . . . ?
C25 C26 C27 C28 -1.5(8) . . . . ?
C31 P2 C25 C30 -83.8(4) . . . . ?
C31 P2 C25 C26 95.6(4) . . . . ?
C31 P2 C12 C11 -90.6(3) . . . . ?
C31 C36 C35 C34 1.2(9) . . . . ?
C31 C32 C33 C34 2.1(8) . . . . ?
C6 N2 C10 C9 -1.3(7) . . . . ?
C6 N3 C1 N1 -6.1(7) . . . . ?
C6 N3 C1 C2 174.6(5) . . . . ?
C6 C7 C8 C9 -1.2(7) . . . . ?
C13 P1 C19 C24 85.3(4) . . . . ?
C13 P1 C19 C20 -95.5(3) . . . . ?
C13 P1 C11 C12 175.7(3) . . . . ?
C13 C18 C17 C16 0.3(10) . . . . ?
C13 C14 C15 C16 1.8(12) . . . . ?
C1 N1 C5 C4 -0.9(7) . . . . ?
C1 N3 C6 N2 -0.3(7) . . . . ?
C1 N3 C6 C7 179.1(4) . . . . ?
C1 C2 C3 C4 -2.5(9) . . . . ?
C24 C19 C20 C21 -2.1(6) . . . . ?
C11 P1 C19 C24 -21.5(4) . . . . ?
C11 P1 C19 C20 157.6(3) . . . . ?
C11 P1 C13 C18 52.9(4) . . . . ?
C11 P1 C13 C14 -124.8(4) . . . . ?
C20 C19 C24 C23 2.4(6) . . . . ?
C12 P2 C25 C30 24.7(4) . . . . ?
C12 P2 C25 C26 -155.9(3) . . . . ?
C12 P2 C31 C36 6.9(4) . . . . ?
C12 P2 C31 C32 -172.9(3) . . . . ?
C30 C25 C26 C27 3.0(7) . . . . ?
C30 C29 C28 C27 1.2(9) . . . . ?
C26 C25 C30 C29 -2.4(7) . . . . ?
C26 C27 C28 C29 -0.6(9) . . . . ?
C7 C8 C9 C10 -0.6(8) . . . . ?
C5 N1 C1 N3 -179.9(4) . . . . ?
C5 N1 C1 C2 -0.6(6) . . . . ?
C5 C4 C3 C2 1.1(9) . . . . ?
C36 C31 C32 C33 -2.4(7) . . . . ?
C36 C35 C34 C33 -1.5(9) . . . . ?
C21 C22 C23 C24 -0.3(8) . . . . ?
C10 N2 C6 N3 178.7(4) . . . . ?
C10 N2 C6 C7 -0.7(6) . . . . ?
C18 C13 C14 C15 -1.3(9) . . . . ?
C18 C17 C16 C15 0.1(12) . . . . ?
C23 C22 C21 C20 0.6(8) . . . . ?
C14 C13 C18 C17 0.2(8) . . . . ?
C14 C15 C16 C17 -1.2(13) . . . . ?
C32 C31 C36 C35 0.7(7) . . . . ?
C35 C34 C33 C32 -0.2(9) . . . . ?

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

data_1-g
_database_code_depnum_ccdc_archive 'CCDC 2499975'
loop_
_audit_author_name
_audit_author_address
'Jing-Lin Chen'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_audit_creation_date             2025-05-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H33 Cu N3 P2, Cl O4, C3 H6 O'
_chemical_formula_sum            'C39 H39 Cl Cu N3 O5 P2'
_chemical_formula_weight         790.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.8314(18)
_cell_length_b                   17.0911(16)
_cell_length_c                   22.858(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.845(10)
_cell_angle_gamma                90
_cell_volume                     7828.9(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4738
_cell_measurement_temperature    270.5(3)
_cell_measurement_theta_max      30.7780
_cell_measurement_theta_min      2.0500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
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    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1747
_diffrn_reflns_av_unetI/netI     0.1322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40189
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.032
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      270.5(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00 -15.00   0.50    0.70    --   -5.46 103.00  70.00   50
  2  ω     -8.00  78.00   0.50    0.70    --    4.44  37.00-180.00  172
  3  ω    -16.00  10.00   0.50    0.70    --    4.44 -99.00-120.00   52
  4  ω    -17.00  27.00   0.50    0.70    --   -5.46 -99.00-180.00   88
  5  ω    -18.00  27.00   0.50    0.70    --   -5.46 -99.00 -90.00   90
  6  ω     -9.00  17.00   0.50    0.70    --   -5.46 -99.00  60.00   52
  7  ω    -17.00  37.00   0.50    0.70    --    4.44 -99.00  90.00  108
  8  ω     -9.00  16.00   0.50    0.70    --   -5.46 -99.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0103639000
_diffrn_orient_matrix_UB_12      0.0374157000
_diffrn_orient_matrix_UB_13      0.0073710000
_diffrn_orient_matrix_UB_21      -0.0005370000
_diffrn_orient_matrix_UB_22      0.0137235000
_diffrn_orient_matrix_UB_23      -0.0293836000
_diffrn_orient_matrix_UB_31      -0.0338421000
_diffrn_orient_matrix_UB_32      -0.0116532000
_diffrn_orient_matrix_UB_33      -0.0110131000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3311
_reflns_number_total             8008
_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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8008
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1980
_refine_ls_R_factor_gt           0.0769
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1180P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim
Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O1) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B)
3.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C10(H10), C28(H28), C9(H9), C7(H7), C30(H30), C24(H24), C8(H8),
 C4(H4), C34(H34), C1(H1), C12(H12), C3(H3A), C25(H25), C32(H32), C16(H16),
 C20(H20), C31(H31), C33(H33), C27(H27), C22(H22), C18(H18), C19(H19), C2(H2),
 C26(H26), C13(H13), C14(H14), C15(H15), C21(H21)
3.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C37(H37A,H37B,H37C)
;
_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 0.51467(4) 0.50610(5) 0.18574(4) 0.0589(3) Uani 1 1 d . . . . .
P1 P 0.50904(8) 0.37365(10) 0.18432(8) 0.0588(5) Uani 1 1 d . . . . .
P2 P 0.62607(8) 0.50448(10) 0.22077(8) 0.0586(5) Uani 1 1 d . . . . .
Cl1 Cl 0.24401(10) 0.77154(14) 0.12319(12) 0.0902(7) Uani 1 1 d . . . . .
N1 N 0.4602(3) 0.5484(3) 0.2392(3) 0.0617(14) Uani 1 1 d . . . . .
N2 N 0.4679(2) 0.5703(3) 0.1138(3) 0.0612(14) Uani 1 1 d . . . . .
N3 N 0.3850(3) 0.6136(4) 0.1591(3) 0.0726(17) Uani 1 1 d . . . . .
H3 H 0.346749 0.636466 0.150119 0.087 Uiso 1 1 calc R U . . .
C23 C 0.4743(3) 0.3352(4) 0.2433(3) 0.0587(17) Uani 1 1 d . . . . .
C5 C 0.4116(3) 0.6099(4) 0.1101(3) 0.0618(18) Uani 1 1 d . . . . .
C6 C 0.4045(3) 0.5895(4) 0.2188(3) 0.0620(18) Uani 1 1 d . . . . .
C29 C 0.6687(3) 0.5589(4) 0.2876(3) 0.0615(17) Uani 1 1 d . . . . .
C17 C 0.6769(3) 0.5263(5) 0.1696(3) 0.0670(19) Uani 1 1 d . . . . .
C11 C 0.4687(3) 0.3139(4) 0.1179(3) 0.0658(18) Uani 1 1 d . . . . .
C35 C 0.6441(3) 0.4017(4) 0.2429(3) 0.0662(19) Uani 1 1 d . . . . .
H35A H 0.689435 0.389957 0.242341 0.079 Uiso 1 1 calc R U . . .
H35B H 0.641568 0.395054 0.284408 0.079 Uiso 1 1 calc R U . . .
C36 C 0.5971(3) 0.3425(4) 0.2023(3) 0.0703(19) Uani 1 1 d . . . . .
H36A H 0.601855 0.292182 0.222780 0.084 Uiso 1 1 calc R U . . .
H36B H 0.609699 0.335939 0.164811 0.084 Uiso 1 1 calc R U . . .
C10 C 0.4758(4) 0.5269(5) 0.2980(4) 0.079(2) Uani 1 1 d . . . . .
H10 H 0.515163 0.498848 0.313142 0.094 Uiso 1 1 calc R U . . .
C28 C 0.5107(4) 0.2950(5) 0.2935(4) 0.081(2) Uani 1 1 d . . . . .
H28 H 0.555300 0.282827 0.297996 0.097 Uiso 1 1 calc R U . . .
C9 C 0.4388(4) 0.5428(5) 0.3371(4) 0.082(2) Uani 1 1 d . . . . .
H9 H 0.451501 0.524940 0.377090 0.098 Uiso 1 1 calc R U . . .
C7 C 0.3641(3) 0.6110(5) 0.2567(4) 0.076(2) Uani 1 1 d . . . . .
H7 H 0.326178 0.641455 0.241466 0.092 Uiso 1 1 calc R U . . .
C30 C 0.6391(4) 0.6242(5) 0.3052(4) 0.081(2) Uani 1 1 d . . . . .
H30 H 0.596639 0.638674 0.282369 0.098 Uiso 1 1 calc R U . . .
C24 C 0.4080(3) 0.3499(5) 0.2370(4) 0.079(2) Uani 1 1 d . . . . .
H24 H 0.383302 0.376013 0.202473 0.095 Uiso 1 1 calc R U . . .
C8 C 0.3808(4) 0.5870(5) 0.3150(4) 0.085(2) Uani 1 1 d . . . . .
H8 H 0.354077 0.599648 0.340239 0.102 Uiso 1 1 calc R U . . .
C4 C 0.3777(4) 0.6503(5) 0.0566(4) 0.082(2) Uani 1 1 d . . . . .
H4 H 0.338306 0.676885 0.055055 0.099 Uiso 1 1 calc R U . . .
C34 C 0.7320(4) 0.5383(5) 0.3242(4) 0.091(3) Uani 1 1 d . . . . .
H34 H 0.753899 0.494876 0.314496 0.109 Uiso 1 1 calc R U . . .
C1 C 0.4920(4) 0.5741(5) 0.0654(4) 0.094(3) Uani 1 1 d . . . . .
H1 H 0.532511 0.549314 0.068054 0.113 Uiso 1 1 calc R U . . .
C12 C 0.4185(4) 0.3480(5) 0.0744(4) 0.088(2) Uani 1 1 d . . . . .
H12 H 0.406302 0.399521 0.078744 0.105 Uiso 1 1 calc R U . . .
C3 C 0.4021(4) 0.6503(5) 0.0083(4) 0.095(3) Uani 1 1 d . . . . .
H3A H 0.379617 0.675768 -0.027350 0.115 Uiso 1 1 calc R U . . .
C25 C 0.3769(4) 0.3273(6) 0.2803(5) 0.100(3) Uani 1 1 d . . . . .
H25 H 0.332134 0.338872 0.275417 0.120 Uiso 1 1 calc R U . . .
C32 C 0.7314(6) 0.6468(6) 0.3898(4) 0.107(3) Uani 1 1 d . . . . .
H32 H 0.752518 0.676242 0.423852 0.129 Uiso 1 1 calc R U . . .
C16 C 0.4871(4) 0.2379(5) 0.1096(4) 0.096(3) Uani 1 1 d . . . . .
H16 H 0.521976 0.215063 0.139009 0.115 Uiso 1 1 calc R U . . .
C20 C 0.7505(5) 0.5620(8) 0.0893(5) 0.114(3) Uani 1 1 d . U . . .
H20 H 0.775357 0.574312 0.062389 0.137 Uiso 1 1 calc R U . . .
C31 C 0.6703(5) 0.6683(5) 0.3555(4) 0.099(3) Uani 1 1 d . . . . .
H31 H 0.649437 0.712443 0.365585 0.118 Uiso 1 1 calc R U . . .
C33 C 0.7621(4) 0.5830(6) 0.3752(4) 0.104(3) Uani 1 1 d . . . . .
H33 H 0.803922 0.568691 0.399599 0.125 Uiso 1 1 calc R U . . .
C27 C 0.4788(6) 0.2726(6) 0.3381(4) 0.106(3) Uani 1 1 d . . . . .
H27 H 0.503569 0.247345 0.373065 0.128 Uiso 1 1 calc R U . . .
C22 C 0.6936(5) 0.4715(6) 0.1335(5) 0.110(3) Uani 1 1 d . . . . .
H22 H 0.681328 0.419871 0.137390 0.132 Uiso 1 1 calc R U . . .
C18 C 0.7003(4) 0.6016(6) 0.1667(4) 0.099(3) Uani 1 1 d . . . . .
H18 H 0.690993 0.640466 0.191643 0.119 Uiso 1 1 calc R U . . .
C19 C 0.7382(5) 0.6193(7) 0.1258(5) 0.116(4) Uani 1 1 d . . . . .
H19 H 0.754479 0.669602 0.123982 0.139 Uiso 1 1 calc R U . . .
C2 C 0.4618(5) 0.6113(6) 0.0124(4) 0.108(3) Uani 1 1 d . U . . .
H2 H 0.480578 0.610789 -0.020155 0.129 Uiso 1 1 calc R U . . .
C26 C 0.4134(6) 0.2869(6) 0.3314(4) 0.112(3) Uani 1 1 d . . . . .
H26 H 0.392987 0.269978 0.360624 0.134 Uiso 1 1 calc R U . . .
O1 O 0.3130(4) 0.7721(6) 0.1453(5) 0.201(4) Uani 1 1 d . U . . .
C13 C 0.3846(5) 0.3032(8) 0.0216(5) 0.121(4) Uani 1 1 d . . . . .
H13 H 0.348441 0.324005 -0.007560 0.146 Uiso 1 1 calc R U . . .
C14 C 0.4066(5) 0.2305(7) 0.0157(4) 0.116(3) Uani 1 1 d . . . . .
H14 H 0.387398 0.203156 -0.019973 0.139 Uiso 1 1 calc R U . . .
C15 C 0.4552(5) 0.1952(6) 0.0590(5) 0.122(4) Uani 1 1 d . . . . .
H15 H 0.466802 0.143363 0.054693 0.146 Uiso 1 1 calc R U . . .
C21 C 0.7286(6) 0.4887(8) 0.0904(5) 0.141(4) Uani 1 1 d . . . . .
H21 H 0.736098 0.450772 0.063911 0.169 Uiso 1 1 calc R U . . .
O2 O 0.2123(7) 0.7601(9) 0.1635(8) 0.318(7) Uani 1 1 d . U . . .
O3 O 0.2288(6) 0.8471(7) 0.1071(6) 0.256(6) Uani 1 1 d . . . . .
C38 C 0.8930(7) 0.4561(10) 0.5167(7) 0.145(5) Uani 1 1 d . . . . .
C39 C 0.9187(10) 0.3787(11) 0.5216(10) 0.305(13) Uani 1 1 d . . . . .
H39A H 0.926497 0.363565 0.483639 0.458 Uiso 1 1 calc R U . . .
H39B H 0.886962 0.343559 0.531061 0.458 Uiso 1 1 calc R U . . .
H39C H 0.959814 0.376536 0.553219 0.458 Uiso 1 1 calc R U . . .
O5 O 0.9057(7) 0.5037(8) 0.4835(6) 0.236(6) Uani 1 1 d . . . . .
C37 C 0.8457(14) 0.4675(13) 0.5467(13) 0.376(18) Uani 1 1 d . . . . .
H37A H 0.803691 0.447674 0.522563 0.563 Uiso 1 1 calc R U . . .
H37B H 0.841656 0.522459 0.553668 0.563 Uiso 1 1 calc R U . . .
H37C H 0.858361 0.440509 0.584928 0.563 Uiso 1 1 calc R U . . .
O4 O 0.2368(4) 0.7149(8) 0.0836(6) 0.303(7) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2666(19) . ?
Cu1 P2 2.2387(18) . ?
Cu1 N1 2.015(5) . ?
Cu1 N2 1.995(5) . ?
P1 C23 1.819(7) . ?
P1 C11 1.832(7) . ?
P1 C36 1.845(6) . ?
P2 C29 1.801(7) . ?
P2 C17 1.818(8) . ?
P2 C35 1.839(6) . ?
Cl1 O1 1.387(8) . ?
Cl1 O2 1.287(11) . ?
Cl1 O3 1.356(10) . ?
Cl1 O4 1.306(8) . ?
N1 C6 1.327(8) . ?
N1 C10 1.346(9) . ?
N2 C5 1.337(7) . ?
N2 C1 1.337(9) . ?
N3 H3 0.8600 . ?
N3 C5 1.382(8) . ?
N3 C6 1.375(8) . ?
C23 C28 1.374(9) . ?
C23 C24 1.372(9) . ?
C5 C4 1.413(9) . ?
C6 C7 1.412(9) . ?
C29 C30 1.387(9) . ?
C29 C34 1.400(9) . ?
C17 C22 1.355(11) . ?
C17 C18 1.383(11) . ?
C11 C12 1.360(9) . ?
C11 C16 1.382(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.532(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C9 1.359(10) . ?
C28 H28 0.9300 . ?
C28 C27 1.413(11) . ?
C9 H9 0.9300 . ?
C9 C8 1.397(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.347(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(10) . ?
C8 H8 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.336(11) . ?
C34 H34 0.9300 . ?
C34 C33 1.390(12) . ?
C1 H1 0.9300 . ?
C1 C2 1.361(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.441(12) . ?
C3 H3A 0.9300 . ?
C3 C2 1.392(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(12) . ?
C32 H32 0.9300 . ?
C32 C31 1.351(12) . ?
C32 C33 1.352(12) . ?
C16 H16 0.9300 . ?
C16 C15 1.377(11) . ?
C20 H20 0.9300 . ?
C20 C19 1.355(14) . ?
C20 C21 1.337(14) . ?
C31 H31 0.9300 . ?
C33 H33 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.352(12) . ?
C22 H22 0.9300 . ?
C22 C21 1.406(13) . ?
C18 H18 0.9300 . ?
C18 C19 1.410(13) . ?
C19 H19 0.9300 . ?
C2 H2 0.9300 . ?
C26 H26 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.344(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.349(12) . ?
C15 H15 0.9300 . ?
C21 H21 0.9300 . ?
C38 C39 1.420(19) . ?
C38 O5 1.191(15) . ?
C38 C37 1.36(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 92.14(7) . . ?
N1 Cu1 P1 109.36(17) . . ?
N1 Cu1 P2 119.20(16) . . ?
N2 Cu1 P1 121.73(17) . . ?
N2 Cu1 P2 121.77(16) . . ?
N2 Cu1 N1 94.2(2) . . ?
C23 P1 Cu1 112.3(2) . . ?
C23 P1 C11 103.2(3) . . ?
C23 P1 C36 107.6(3) . . ?
C11 P1 Cu1 125.4(2) . . ?
C11 P1 C36 103.1(3) . . ?
C36 P1 Cu1 103.9(2) . . ?
C29 P2 Cu1 121.3(2) . . ?
C29 P2 C17 101.6(3) . . ?
C29 P2 C35 104.1(3) . . ?
C17 P2 Cu1 119.7(2) . . ?
C17 P2 C35 105.3(3) . . ?
C35 P2 Cu1 102.9(2) . . ?
O2 Cl1 O1 115.0(10) . . ?
O2 Cl1 O3 102.1(8) . . ?
O2 Cl1 O4 113.5(10) . . ?
O3 Cl1 O1 103.6(7) . . ?
O4 Cl1 O1 99.7(5) . . ?
O4 Cl1 O3 123.0(10) . . ?
C6 N1 Cu1 124.0(5) . . ?
C6 N1 C10 116.5(6) . . ?
C10 N1 Cu1 119.0(5) . . ?
C5 N2 Cu1 123.7(5) . . ?
C5 N2 C1 116.3(6) . . ?
C1 N2 Cu1 120.0(4) . . ?
C5 N3 H3 112.2 . . ?
C6 N3 H3 112.2 . . ?
C6 N3 C5 135.7(5) . . ?
C28 C23 P1 124.0(6) . . ?
C24 C23 P1 116.7(5) . . ?
C24 C23 C28 119.3(7) . . ?
N2 C5 N3 120.7(6) . . ?
N2 C5 C4 121.8(6) . . ?
N3 C5 C4 117.5(6) . . ?
N1 C6 N3 120.1(6) . . ?
N1 C6 C7 122.2(7) . . ?
N3 C6 C7 117.8(6) . . ?
C30 C29 P2 120.4(5) . . ?
C30 C29 C34 116.6(7) . . ?
C34 C29 P2 122.9(6) . . ?
C22 C17 P2 122.8(7) . . ?
C22 C17 C18 117.5(8) . . ?
C18 C17 P2 119.8(7) . . ?
C12 C11 P1 117.0(6) . . ?
C12 C11 C16 119.2(7) . . ?
C16 C11 P1 123.8(6) . . ?
P2 C35 H35A 108.6 . . ?
P2 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 P2 114.6(4) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
P1 C36 H36A 109.2 . . ?
P1 C36 H36B 109.2 . . ?
C35 C36 P1 112.1(5) . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
N1 C10 H10 117.4 . . ?
N1 C10 C9 125.2(8) . . ?
C9 C10 H10 117.4 . . ?
C23 C28 H28 120.8 . . ?
C23 C28 C27 118.5(8) . . ?
C27 C28 H28 120.8 . . ?
C10 C9 H9 121.3 . . ?
C10 C9 C8 117.4(8) . . ?
C8 C9 H9 121.3 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(7) . . ?
C8 C7 H7 120.3 . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.5(7) . . ?
C31 C30 H30 118.8 . . ?
C23 C24 H24 119.0 . . ?
C23 C24 C25 122.0(7) . . ?
C25 C24 H24 119.0 . . ?
C9 C8 H8 120.4 . . ?
C7 C8 C9 119.2(7) . . ?
C7 C8 H8 120.4 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.1(7) . . ?
C3 C4 H4 120.0 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 119.9(8) . . ?
C33 C34 H34 120.0 . . ?
N2 C1 H1 117.5 . . ?
N2 C1 C2 124.9(7) . . ?
C2 C1 H1 117.5 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(8) . . ?
C13 C12 H12 120.4 . . ?
C4 C3 H3A 120.7 . . ?
C4 C3 C2 118.7(8) . . ?
C2 C3 H3A 120.7 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.1(8) . . ?
C26 C25 H25 120.4 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.7(9) . . ?
C33 C32 H32 119.7 . . ?
C11 C16 H16 119.1 . . ?
C15 C16 C11 121.7(8) . . ?
C15 C16 H16 119.1 . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C21 C20 C19 122.8(11) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.3(9) . . ?
C32 C31 H31 120.4 . . ?
C34 C33 H33 119.5 . . ?
C32 C33 C34 121.0(8) . . ?
C32 C33 H33 119.5 . . ?
C28 C27 H27 119.1 . . ?
C26 C27 C28 121.8(9) . . ?
C26 C27 H27 119.1 . . ?
C17 C22 H22 118.3 . . ?
C17 C22 C21 123.3(10) . . ?
C21 C22 H22 118.3 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(10) . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.2(10) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C1 C2 C3 118.1(8) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(9) . . ?
C27 C26 H26 120.4 . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.2(9) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 118.4 . . ?
C13 C14 C15 123.2(9) . . ?
C15 C14 H14 118.4 . . ?
C16 C15 H15 120.9 . . ?
C14 C15 C16 118.2(10) . . ?
C14 C15 H15 120.9 . . ?
C20 C21 C22 117.0(11) . . ?
C20 C21 H21 121.5 . . ?
C22 C21 H21 121.5 . . ?
O5 C38 C39 122.9(19) . . ?
O5 C38 C37 123(2) . . ?
C37 C38 C39 113.8(19) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C23 C28 -109.8(6) . . . . ?
Cu1 P1 C23 C24 68.3(6) . . . . ?
Cu1 P1 C11 C12 -26.0(7) . . . . ?
Cu1 P1 C11 C16 152.9(6) . . . . ?
Cu1 P1 C36 C35 29.7(6) . . . . ?
Cu1 P2 C29 C30 -24.7(7) . . . . ?
Cu1 P2 C29 C34 154.9(6) . . . . ?
Cu1 P2 C17 C22 -85.0(7) . . . . ?
Cu1 P2 C17 C18 95.3(6) . . . . ?
Cu1 P2 C35 C36 34.6(6) . . . . ?
Cu1 N1 C6 N3 -7.7(9) . . . . ?
Cu1 N1 C6 C7 173.1(5) . . . . ?
Cu1 N1 C10 C9 -171.3(6) . . . . ?
Cu1 N2 C5 N3 5.3(9) . . . . ?
Cu1 N2 C5 C4 -175.5(5) . . . . ?
Cu1 N2 C1 C2 175.1(8) . . . . ?
P1 C23 C28 C27 175.9(6) . . . . ?
P1 C23 C24 C25 -176.6(7) . . . . ?
P1 C11 C12 C13 -179.2(7) . . . . ?
P1 C11 C16 C15 179.9(8) . . . . ?
P2 C29 C30 C31 -179.0(7) . . . . ?
P2 C29 C34 C33 -180.0(7) . . . . ?
P2 C17 C22 C21 175.1(8) . . . . ?
P2 C17 C18 C19 -178.3(6) . . . . ?
P2 C35 C36 P1 -43.7(7) . . . . ?
N1 C6 C7 C8 -2.3(11) . . . . ?
N1 C10 C9 C8 -2.0(12) . . . . ?
N2 C5 C4 C3 -0.7(12) . . . . ?
N2 C1 C2 C3 1.6(16) . . . . ?
N3 C5 C4 C3 178.4(8) . . . . ?
N3 C6 C7 C8 178.4(7) . . . . ?
C23 P1 C11 C12 104.1(6) . . . . ?
C23 P1 C11 C16 -77.0(7) . . . . ?
C23 P1 C36 C35 -89.6(6) . . . . ?
C23 C28 C27 C26 2.7(14) . . . . ?
C23 C24 C25 C26 -1.3(14) . . . . ?
C5 N2 C1 C2 -3.5(13) . . . . ?
C5 N3 C6 N1 -4.6(12) . . . . ?
C5 N3 C6 C7 174.6(7) . . . . ?
C5 C4 C3 C2 -1.3(14) . . . . ?
C6 N1 C10 C9 1.2(11) . . . . ?
C6 N3 C5 N2 6.0(13) . . . . ?
C6 N3 C5 C4 -173.2(8) . . . . ?
C6 C7 C8 C9 1.5(12) . . . . ?
C29 P2 C17 C22 138.3(7) . . . . ?
C29 P2 C17 C18 -41.4(7) . . . . ?
C29 P2 C35 C36 162.0(5) . . . . ?
C29 C30 C31 C32 -1.4(14) . . . . ?
C29 C34 C33 C32 -0.6(15) . . . . ?
C17 P2 C29 C30 111.1(6) . . . . ?
C17 P2 C29 C34 -69.3(7) . . . . ?
C17 P2 C35 C36 -91.6(6) . . . . ?
C17 C22 C21 C20 5.5(17) . . . . ?
C17 C18 C19 C20 0.7(13) . . . . ?
C11 P1 C23 C28 112.6(6) . . . . ?
C11 P1 C23 C24 -69.3(6) . . . . ?
C11 P1 C36 C35 161.8(5) . . . . ?
C11 C12 C13 C14 -3.8(15) . . . . ?
C11 C16 C15 C14 2.7(16) . . . . ?
C35 P2 C29 C30 -139.7(6) . . . . ?
C35 P2 C29 C34 39.8(7) . . . . ?
C35 P2 C17 C22 30.0(8) . . . . ?
C35 P2 C17 C18 -149.7(6) . . . . ?
C36 P1 C23 C28 4.0(7) . . . . ?
C36 P1 C23 C24 -177.9(6) . . . . ?
C36 P1 C11 C12 -144.0(6) . . . . ?
C36 P1 C11 C16 35.0(8) . . . . ?
C10 N1 C6 N3 -179.8(6) . . . . ?
C10 N1 C6 C7 1.0(10) . . . . ?
C10 C9 C8 C7 0.5(12) . . . . ?
C28 C23 C24 C25 1.6(12) . . . . ?
C28 C27 C26 C25 -2.4(16) . . . . ?
C30 C29 C34 C33 -0.4(12) . . . . ?
C24 C23 C28 C27 -2.2(11) . . . . ?
C24 C25 C26 C27 1.7(15) . . . . ?
C4 C3 C2 C1 0.9(15) . . . . ?
C34 C29 C30 C31 1.4(12) . . . . ?
C1 N2 C5 N3 -176.1(7) . . . . ?
C1 N2 C5 C4 3.0(11) . . . . ?
C12 C11 C16 C15 -1.2(13) . . . . ?
C12 C13 C14 C15 5.6(18) . . . . ?
C16 C11 C12 C13 1.8(12) . . . . ?
C31 C32 C33 C34 0.7(16) . . . . ?
C33 C32 C31 C30 0.3(15) . . . . ?
C22 C17 C18 C19 2.0(12) . . . . ?
C18 C17 C22 C21 -5.2(14) . . . . ?
C19 C20 C21 C22 -2.6(18) . . . . ?
C13 C14 C15 C16 -5.0(18) . . . . ?
C21 C20 C19 C18 -0.4(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.236
_oxdiff_exptl_absorpt_empirical_full_min 0.853

