# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_pph4cu_150k
_database_code_depnum_ccdc_archive 'CCDC 2165051'
loop_
_audit_author_name
_audit_author_address
'Ohtani Ryo'
;Kyushu university
Japan
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-25
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.04.21 svn.rca3783a0 for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C3 Cu2 N3, 0.5(C48 H40 P2)'
_chemical_formula_sum            'C27 H20 Cu2 N3 P'
_chemical_formula_weight         544.545
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z-1/2
7 x,-y-1/2,z
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      62
_cell_length_a                   14.3168(8)
_cell_length_b                   18.7687(11)
_cell_length_c                   8.9267(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2398.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5279
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.53
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0849 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.8181.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             1107.826
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 0.00 0.0370
-1.00 -1.00 0.00 0.0340
1.00 1.00 1.00 0.0160
-1.00 0.00 -1.00 0.0200
-1.00 1.00 -1.00 0.0240
1.00 -1.00 1.00 0.0310
0.00 1.00 0.00 0.0440
0.00 -1.00 0.00 0.0460
0.00 1.00 1.00 0.0240
0.00 -1.00 -1.00 0.0190
1.00 0.00 -1.00 0.0250
-1.00 0.00 1.00 0.0240

_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.045
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.9987
_diffrn_reflns_Laue_measured_fraction_max 0.9976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20731
_diffrn_reflns_point_group_measured_fraction_full 0.9987
_diffrn_reflns_point_group_measured_fraction_max 0.9976
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         2.17
_diffrn_ambient_temperature      143.00
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                1866
_reflns_number_total             2502
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'APEX3 (Bruker AXS, 2019)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.4960
_refine_diff_density_min         -0.9240
_refine_diff_density_rms         0.0998
_refine_ls_d_res_high            0.8020
_refine_ls_d_res_low             9.3843
_refine_ls_goodness_of_fit_ref   1.0967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    46
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2502
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.0446
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+2.0537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1089
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N4, C005}
{C5, N007}
{N1, C008}
3. Restrained distances
 P002-C003
 with sigma of 0.02
 C00B-C2
 with sigma of 0.04
 P002-C006
 with sigma of 0.02
 P002-C004
 with sigma of 0.02
 C004-C00B
 with sigma of 0.02
 C009-C00A
 with sigma of 0.04
 C003-C00A
 with sigma of 0.02
 C004-C2
 with sigma of 0.02
 C009-C00I
 with sigma of 0.02
 C00A-C00I
 with sigma of 0.02
 C00B-C00H
 with sigma of 0.02
 C006-C10
 with sigma of 0.02
 C00D-C00E
 with sigma of 0.02
 C00E-C10
 with sigma of 0.02
 C00F-C00H
 with sigma of 0.02
 C00F-C1
 with sigma of 0.02
 C006-C00E
 with sigma of 0.04
 C00B-C00F
 with sigma of 0.04
 C2-C1
 with sigma of 0.02
 C00D-C10
 with sigma of 0.04
 C00F-C2
 with sigma of 0.04
 P002-C00A
 with sigma of 0.04
 C00H-C1
 with sigma of 0.04
 P002-C00B
 with sigma of 0.04
 P002-C10
 with sigma of 0.04
 P002-C2
 with sigma of 0.04
 C003-C004
 with sigma of 0.04
 C003-C006
 with sigma of 0.04
 C003-C00I
 with sigma of 0.04
 C004-C006
 with sigma of 0.04
 C004-C00H
 with sigma of 0.04
 C004-C1
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(N4) = Uanis(C005)
Uanis(N1) = Uanis(C008)
Uanis(C5) = Uanis(N007)
5. Rigid body (RIGU) restrains
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P002, C003, C004, C006, C12, C00A, C13, C00B, C2, C10, C16, C14, C15, C00I,
 C17, C00H, C1, C00E, C1B, C18, C19, C009, C00F, C00D, C1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C005(0.5) N007(0.5) C008(0.5) N1(0.5) N4(0.5) C5(0.5) H13(0.5)
 H17(0.5) H009(0.5) H00I(0.5) H00A(0.5) H2(0.5) H1(0.5) H00F(0.5) H00H(0.5)
 H00B(0.5) H16(0.5) H1B(0.5) H00D(0.5) H00E(0.5) H10(0.5) H15(0.5) H19(0.5)
 H1C(0.5) H18(0.5) H14(0.5) C00A(0.5) H00A(0.5) C00I(0.5) H00I(0.5) C009(0.5)
 H009(0.5) C17(0.5) H17(0.5) C13(0.5) H13(0.5) C004(0.5) C006(0.5) C10(0.5)
 H10(0.5) C00E(0.5) H00E(0.5) C00D(0.5) H00D(0.5) C1B(0.5) H1B(0.5) C16(0.5)
 H16(0.5) C00B(0.5) H00B(0.5) C00F(0.5) H00F(0.5) C00H(0.5) H00H(0.5) C2(0.5)
 H2(0.5) C1(0.5) H1(0.5) C12(0.5) C14(0.5) H14(0.5) C18(0.5) H18(0.5) C1C(0.5)
 H1C(0.5) C19(0.5) H19(0.5) C15(0.5) H15(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00I(H00I), C009(H009), C17(H17), C13(H13), C10(H10), C00E(H00E),
 C00D(H00D), C1B(H1B), C16(H16), C00B(H00B), C00F(H00F), C00H(H00H), C2(H2),
 C1(H1), C14(H14), C18(H18), C1C(H1C), C19(H19), C15(H15)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cu01 Cu 0.17384(3) 0.50040(2) 0.52492(5) 0.05175(17) Uani 1.000000 1 . . . .
P002 P 0.35268(6) 0.25 0.37625(9) 0.0191(2) Uani 1.000000 2 DS TU P -1
C003 C 0.3282(2) 0.25 0.1794(4) 0.0229(7) Uani 1.000000 2 DS TU P -1
C00A C 0.3344(6) 0.1838(4) 0.1031(8) 0.039(2) Uani 0.500000 1 D U . -1
C00I C 0.3030(7) 0.1795(5) -0.0434(8) 0.051(2) Uani 0.500000 1 D U . -1
C009 C 0.2672(3) 0.2377(5) -0.1129(6) 0.034(2) Uani 0.500000 1 D U . -1
C17 C 0.2629(6) 0.3028(5) -0.0402(8) 0.0406(18) Uani 0.500000 1 . U . -1
C13 C 0.2926(5) 0.3075(4) 0.1100(8) 0.0363(19) Uani 0.500000 1 . U . -1
C004 C 0.4225(10) 0.3279(7) 0.4147(14) 0.021(2) Uani 0.500000 1 D U . -1
C005 C 0.26415(17) 0.50108(14) 0.8350(3) 0.0378(6) Uani 0.500000 1 . . . 1
C006 C 0.2408(3) 0.2583(7) 0.4667(4) 0.0201(17) Uani 0.500000 1 D U . -1
C10 C 0.2057(5) 0.3236(4) 0.5141(8) 0.0322(16) Uani 0.500000 1 D U . -1
C00E C 0.1165(5) 0.3280(4) 0.5725(9) 0.0418(16) Uani 0.500000 1 D U . -1
C00D C 0.0625(4) 0.2679(3) 0.5834(6) 0.0321(16) Uani 0.500000 1 D U . -1
C1B C 0.0955(4) 0.2027(4) 0.5376(8) 0.0318(14) Uani 0.500000 1 . U . -1
C16 C 0.1858(5) 0.1983(4) 0.4749(8) 0.0285(15) Uani 0.500000 1 . U . -1
N007 N 0.23243(18) 0.50065(14) 0.7158(3) 0.0430(7) Uani 0.500000 1 . . . 1
C008 C 0.0402(2) 0.5008(2) 0.5061(3) 0.0676(12) Uani 0.500000 1 . . . 1
C00B C 0.4359(5) 0.3494(4) 0.5660(8) 0.0339(18) Uani 0.500000 1 D U . -1
C00F C 0.5601(5) 0.4260(4) 0.4919(10) 0.0352(17) Uani 0.500000 1 D U . -1
C00H C 0.5040(6) 0.4000(4) 0.6014(8) 0.0378(17) Uani 0.500000 1 D U . -1
C2 C 0.4811(5) 0.3569(4) 0.3064(7) 0.0303(15) Uani 0.500000 1 D U . -1
C1 C 0.5485(4) 0.4058(4) 0.3456(8) 0.0400(16) Uani 0.500000 1 D U . -1
N1 N 0.0402(2) 0.5008(2) 0.5061(3) 0.0676(12) Uani 0.500000 1 . . . .
N4 N 0.26415(17) 0.50108(14) 0.8350(3) 0.0378(6) Uani 0.500000 1 . . . .
C5 C 0.23243(18) 0.50065(14) 0.7158(3) 0.0430(7) Uani 0.500000 1 . . . .
C12 C 0.4196(9) 0.1767(7) 0.4451(14) 0.020(2) Uani 0.500000 1 . U . -1
C14 C 0.3955(4) 0.1429(4) 0.5747(7) 0.0260(15) Uani 0.500000 1 . U . -1
C18 C 0.4577(5) 0.0933(3) 0.6347(8) 0.0329(15) Uani 0.500000 1 . U . -1
C1C C 0.5389(5) 0.0764(4) 0.5596(10) 0.0335(17) Uani 0.500000 1 . U . -1
C19 C 0.5612(5) 0.1089(5) 0.4266(11) 0.0464(17) Uani 0.500000 1 . U . -1
C15 C 0.5001(5) 0.1599(4) 0.3668(9) 0.0397(17) Uani 0.500000 1 . U . -1
H13 H 0.2876(5) 0.3514(4) 0.1624(8) 0.044(2) Uiso 0.500000 1 R . . -1
H17 H 0.2402(6) 0.3438(5) -0.0909(8) 0.049(2) Uiso 0.500000 1 R . . -1
H009 H 0.2448(3) 0.2338(5) -0.2128(6) 0.040(2) Uiso 0.500000 1 R . . -1
H00I H 0.3065(7) 0.1355(5) -0.0956(8) 0.061(3) Uiso 0.500000 1 R . . -1
H00A H 0.3597(6) 0.1431(4) 0.1517(8) 0.047(3) Uiso 0.500000 1 R . . -1
H2 H 0.4746(5) 0.3429(4) 0.2047(7) 0.0364(18) Uiso 0.500000 1 R . . -1
H1 H 0.5873(4) 0.4258(4) 0.2703(8) 0.0480(19) Uiso 0.500000 1 R . . -1
H00F H 0.6082(5) 0.4588(4) 0.5170(10) 0.042(2) Uiso 0.500000 1 R . . -1
H00H H 0.5111(6) 0.4160(4) 0.7017(8) 0.045(2) Uiso 0.500000 1 R . . -1
H00B H 0.3984(5) 0.3294(4) 0.6431(8) 0.041(2) Uiso 0.500000 1 R . . -1
H16 H 0.2085(5) 0.1540(4) 0.4384(8) 0.0343(18) Uiso 0.500000 1 R . . -1
H1B H 0.0581(4) 0.1612(4) 0.5480(8) 0.0382(17) Uiso 0.500000 1 R . . -1
H00D H 0.0012(4) 0.2713(3) 0.6235(6) 0.0385(19) Uiso 0.500000 1 R . . -1
H00E H 0.0925(5) 0.3726(4) 0.6049(9) 0.0501(19) Uiso 0.500000 1 R . . -1
H10 H 0.2431(5) 0.3653(4) 0.5065(8) 0.0386(19) Uiso 0.500000 1 R . . -1
H15 H 0.5137(5) 0.1825(4) 0.2741(9) 0.048(2) Uiso 0.500000 1 R . . -1
H19 H 0.6174(5) 0.0971(5) 0.3757(11) 0.056(2) Uiso 0.500000 1 R . . -1
H1C H 0.5799(5) 0.0417(4) 0.6004(10) 0.040(2) Uiso 0.500000 1 R . . -1
H18 H 0.4441(5) 0.0711(3) 0.7278(8) 0.0395(18) Uiso 0.500000 1 R . . -1
H14 H 0.3378(4) 0.1528(4) 0.6229(7) 0.0312(18) Uiso 0.500000 1 R . . -1


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
Cu01 C005 1.914(3) 4_564 y
Cu01 N007 1.900(3) . y
Cu01 C008 1.920(3) . y
Cu01 N1 1.920(3) . y
Cu01 N4 1.914(3) 4_564 y
Cu01 C5 1.900(3) . y
P002 C003 1.792(3) . ?
P002 C004 1.804(12) . ?
P002 C004 1.804(12) 7_565 ?
P002 C006 1.800(4) 7_565 ?
P002 C006 1.800(4) . ?
P002 C12 1.785(12) 7_565 ?
P002 C12 1.785(12) . ?
C003 C00A 1.420(7) . ?
C003 C00A 1.420(7) 7_565 ?
C003 C13 1.345(7) 7_565 ?
C003 C13 1.345(7) . ?
C00A C00I 1.385(10) . ?
C00A H00A 0.9500 . ?
C00I C009 1.357(10) . ?
C00I H00I 0.9500 . ?
C009 C17 1.386(11) . ?
C009 H009 0.9500 . ?
C17 C13 1.410(9) . ?
C17 H17 0.9500 . ?
C13 H13 0.9500 . ?
C004 C00B 1.423(14) . ?
C004 C2 1.391(12) . ?
C005 N007 1.156(4) . ?
C005 C5 1.156(4) . ?
C006 C10 1.391(12) . ?
C006 C16 1.377(12) . ?
C10 C00E 1.382(9) . ?
C10 H10 0.9500 . ?
C00E C00D 1.371(8) . ?
C00E H00E 0.9500 . ?
C00D C1B 1.373(9) . ?
C00D H00D 0.9500 . ?
C1B C16 1.411(9) . ?
C1B H1B 0.9500 . ?
C16 H16 0.9500 . ?
N007 N4 1.156(4) . ?
C008 C008 1.157(7) 5_566 ?
C00B C00H 1.397(10) . ?
C00B H00B 0.9500 . ?
C00F C00H 1.356(10) . ?
C00F C1 1.370(10) . ?
C00F H00F 0.9500 . ?
C00H H00H 0.9500 . ?
C2 C1 1.377(8) . ?
C2 H2 0.9500 . ?
C1 H1 0.9500 . ?
N1 N1 1.157(7) 5_566 ?
N4 C5 1.156(4) . ?
C12 C14 1.364(14) . ?
C12 C15 1.385(12) . ?
C14 C18 1.395(8) . ?
C14 H14 0.9500 . ?
C18 C1C 1.378(10) . ?
C18 H18 0.9500 . ?
C1C C19 1.373(11) . ?
C1C H1C 0.9500 . ?
C19 C15 1.402(10) . ?
C19 H19 0.9500 . ?
C15 H15 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N007 Cu01 C005 126.16(11) . 4_564 y
C008 Cu01 C005 112.63(12) . 4_564 y
C008 Cu01 N007 121.22(12) . . y
N1 Cu01 C005 112.63(12) . 4_564 y
N1 Cu01 N007 121.22(12) . . y
N1 Cu01 C008 0.0 . . y
N4 Cu01 C005 0.0 4_564 4_564 y
N4 Cu01 N007 126.16(11) 4_564 . y
N4 Cu01 C008 112.63(12) 4_564 . y
N4 Cu01 N1 112.63(12) 4_564 . y
C5 Cu01 C005 126.16(11) . 4_564 y
C5 Cu01 N007 0.0 . . y
C5 Cu01 C008 121.22(12) . . y
C5 Cu01 N1 121.22(12) . . y
C5 Cu01 N4 126.16(11) . 4_564 y
C004 P002 C003 107.2(4) 7_565 . ?
C004 P002 C003 107.2(4) . . ?
C004 P002 C004 108.2(9) . 7_565 ?
C006 P002 C003 105.42(16) . . ?
C006 P002 C003 105.42(16) 7_565 . ?
C006 P002 C004 118.6(6) 7_565 . ?
C006 P002 C004 109.7(6) 7_565 7_565 ?
C006 P002 C004 109.7(6) . . ?
C006 P002 C004 118.6(6) . 7_565 ?
C006 P002 C006 10.0(9) . 7_565 ?
C12 P002 C003 116.3(4) 7_565 . ?
C12 P002 C003 116.3(4) . . ?
C12 P002 C004 105.1(2) . . ?
C12 P002 C004 9.2(7) 7_565 . ?
C12 P002 C004 9.2(7) . 7_565 ?
C12 P002 C004 105.1(2) 7_565 7_565 ?
C12 P002 C006 112.9(5) . . ?
C12 P002 C006 104.8(6) . 7_565 ?
C12 P002 C006 112.9(5) 7_565 7_565 ?
C12 P002 C006 104.8(6) 7_565 . ?
C12 P002 C12 100.8(9) 7_565 . ?
C00A C003 P002 117.3(3) 7_565 . ?
C00A C003 P002 117.3(3) . . ?
C00A C003 C00A 122.1(6) 7_565 . ?
C13 C003 P002 121.7(4) . . ?
C13 C003 P002 121.7(4) 7_565 . ?
C13 C003 C00A 25.9(4) 7_565 . ?
C13 C003 C00A 120.4(4) 7_565 7_565 ?
C13 C003 C00A 120.4(4) . . ?
C13 C003 C00A 25.9(4) . 7_565 ?
C13 C003 C13 106.8(7) . 7_565 ?
C00I C00A C003 118.9(6) . . ?
H00A C00A C003 120.6(3) . . ?
H00A C00A C00I 120.6(5) . . ?
C009 C00I C00A 120.5(7) . . ?
H00I C00I C00A 119.7(5) . . ?
H00I C00I C009 119.7(4) . . ?
C17 C009 C00I 120.8(5) . . ?
H009 C009 C00I 119.6(4) . . ?
H009 C009 C17 119.6(4) . . ?
C13 C17 C009 119.2(7) . . ?
H17 C17 C009 120.4(4) . . ?
H17 C17 C13 120.4(5) . . ?
C17 C13 C003 120.1(7) . 7_565 ?
H13 C13 C003 119.9(3) . 7_565 ?
H13 C13 C17 119.9(5) . . ?
C00B C004 P002 119.1(7) . 7_565 ?
C2 C004 P002 121.3(9) . 7_565 ?
C2 C004 C00B 117.8(9) . . ?
N007 C005 Cu01 175.3(2) . 4_565 ?
C5 C005 Cu01 175.3(2) . 4_565 ?
C5 C005 N007 0.0 . . ?
C10 C006 P002 122.3(8) . 7_565 ?
C16 C006 P002 117.5(8) . 7_565 ?
C16 C006 C10 119.9(5) . . ?
C00E C10 C006 120.1(7) . . ?
H10 C10 C006 120.0(4) . . ?
H10 C10 C00E 120.0(4) . . ?
C00D C00E C10 119.9(6) . . ?
H00E C00E C10 120.0(4) . . ?
H00E C00E C00D 120.0(3) . . ?
C1B C00D C00E 121.2(5) . . ?
H00D C00D C00E 119.4(3) . . ?
H00D C00D C1B 119.4(3) . . ?
C16 C1B C00D 119.0(6) . . ?
H1B C1B C00D 120.5(3) . . ?
H1B C1B C16 120.5(4) . . ?
C1B C16 C006 119.8(7) . . ?
H16 C16 C006 120.1(4) . . ?
H16 C16 C1B 120.1(4) . . ?
C005 N007 Cu01 176.9(2) . . ?
N4 N007 Cu01 176.9(2) . . ?
N4 N007 C005 0.0 . . ?
C008 C008 Cu01 178.2(5) 5_566 . ?
C00H C00B C004 120.1(7) . . ?
H00B C00B C004 119.9(5) . . ?
H00B C00B C00H 119.9(4) . . ?
C1 C00F C00H 121.0(7) . . ?
H00F C00F C00H 119.5(4) . . ?
H00F C00F C1 119.5(4) . . ?
C00F C00H C00B 119.7(6) . . ?
H00H C00H C00B 120.2(4) . . ?
H00H C00H C00F 120.2(4) . . ?
C1 C2 C004 120.5(8) . . ?
H2 C2 C004 119.8(6) . . ?
H2 C2 C1 119.8(4) . . ?
C2 C1 C00F 120.8(7) . . ?
H1 C1 C00F 119.6(4) . . ?
H1 C1 C2 119.6(4) . . ?
N1 N1 Cu01 178.2(5) 5_566 . ?
N007 N4 Cu01 175.3(2) . 4_565 ?
C5 N4 Cu01 175.3(2) . 4_565 ?
C5 N4 N007 0.0 . . ?
C005 C5 Cu01 176.9(2) . . ?
N4 C5 Cu01 176.9(2) . . ?
N4 C5 C005 0.0 . . ?
C14 C12 P002 121.0(7) . . ?
C15 C12 P002 116.6(9) . . ?
C15 C12 C14 122.2(10) . . ?
C18 C14 C12 118.4(7) . . ?
H14 C14 C12 120.8(6) . . ?
H14 C14 C18 120.8(4) . . ?
C1C C18 C14 120.3(6) . . ?
H18 C18 C14 119.8(4) . . ?
H18 C18 C1C 119.8(4) . . ?
C19 C1C C18 121.0(7) . . ?
H1C C1C C18 119.5(4) . . ?
H1C C1C C19 119.5(5) . . ?
C15 C19 C1C 119.2(7) . . ?
H19 C19 C1C 120.4(5) . . ?
H19 C19 C15 120.4(5) . . ?
C19 C15 C12 118.9(8) . . ?
H15 C15 C12 120.6(6) . . ?
H15 C15 C19 120.6(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
P002 C003 C00A C00I 170.7(6) . . . . ?
P002 C003 C00A C00I -170.7(6) . . 7_565 7_565 ?
P002 C003 C13 C17 -171.7(6) . . . . ?
P002 C003 C13 C17 171.7(6) . . 7_565 7_565 ?
P002 C004 C00B C00H 167.0(7) . . . . ?
P002 C004 C00B C00H 167.0(7) 7_565 . . . ?
P002 C004 C2 C1 -165.7(8) 7_565 . . . ?
P002 C004 C2 C1 -165.7(8) . . . . ?
P002 C006 C10 C00E 175.0(6) . . . . ?
P002 C006 C10 C00E 175.0(6) 7_565 . . . ?
P002 C006 C16 C1B -176.7(5) . . . . ?
P002 C006 C16 C1B -176.7(5) 7_565 . . . ?
P002 C12 C14 C18 -170.5(7) . . . . ?
P002 C12 C14 C18 -170.5(7) 7_565 . . . ?
P002 C12 C15 C19 172.0(7) 7_565 . . . ?
P002 C12 C15 C19 172.0(7) . . . . ?
C003 C00A C00I C009 0.2(8) 7_565 . . . ?
C003 C00A C00I C009 0.2(8) . . . . ?
C003 C13 C17 C009 2.6(8) 7_565 . . . ?
C003 C13 C17 C009 2.6(8) . . . . ?
C00A C00I C009 C17 1.2(12) . . . . ?
C00I C009 C17 C13 -2.6(8) . . . . ?
C004 C00B C00H C00F -2.9(11) . . . . ?
C004 C2 C1 C00F 1.0(10) . . . . ?
C006 C10 C00E C00D -0.0(8) . . . . ?
C006 C16 C1B C00D 2.9(7) . . . . ?
C10 C00E C00D C1B 0.1(10) . . . . ?
C00E C00D C1B C16 -1.5(7) . . . . ?
C00B C00H C00F C1 2.8(9) . . . . ?
C12 C14 C18 C1C -3.6(10) . . . . ?
C12 C15 C19 C1C 1.0(10) . . . . ?
C14 C18 C1C C19 1.5(8) . . . . ?
C18 C1C C19 C15 -0.2(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
P002 C003 1 1
P002 C00A 1 22
P002 C004 1 4
P002 C006 1 3
P002 C10 1 25
P002 C00B 1 24
P002 C2 1 26
C003 C00A 1 7
C003 C00I 1 29
C003 C004 1 27
C003 C006 1 28
C00A C00I 1 10
C009 C00A 1 6
C009 C00I 1 9
C004 C006 1 30
C004 C00B 1 5
C004 C00H 1 31
C004 C2 1 8
C004 C1 1 32
C006 C10 1 12
C006 C00E 1 17
C00E C10 1 14
C00D C10 1 20
C00D C00E 1 13
C00B C00F 1 18
C00B C00H 1 11
C00B C2 1 2
C00F C00H 1 15
C00F C2 1 21
C00F C1 1 16
C00H C1 1 23
C2 C1 1 19

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.7919 0.0000 0.0000
2 0.0400 2.4099 0.0000 0.0000
3 0.0200 1.8001 0.0000 0.0000
4 0.0200 1.8037 0.0000 0.0000
5 0.0200 1.4228 0.0000 0.0000
6 0.0400 2.3813 0.0000 0.0000
7 0.0200 1.4199 0.0000 0.0000
8 0.0200 1.3912 0.0000 0.0000
9 0.0200 1.3570 0.0000 0.0000
10 0.0200 1.3851 0.0000 0.0000
11 0.0200 1.3971 0.0000 0.0000
12 0.0200 1.3907 0.0000 0.0000
13 0.0200 1.3708 0.0000 0.0000
14 0.0200 1.3820 0.0000 0.0000
15 0.0200 1.3561 0.0000 0.0000
16 0.0200 1.3697 0.0000 0.0000
17 0.0400 2.4021 0.0000 0.0000
18 0.0400 2.3802 0.0000 0.0000
19 0.0200 1.3769 0.0000 0.0000
20 0.0400 2.3833 0.0000 0.0000
21 0.0400 2.3880 0.0000 0.0000
22 0.0400 2.7492 0.0000 0.0000
23 0.0400 2.3730 0.0000 0.0000
24 0.0400 2.7877 0.0000 0.0000
25 0.0400 2.8021 0.0000 0.0000
26 0.0400 2.7923 0.0000 0.0000
27 0.0400 2.8933 0.0000 0.0000
28 0.0400 2.8577 0.0000 0.0000
29 0.0400 2.4153 0.0000 0.0000
30 0.0400 2.9469 0.0000 0.0000
31 0.0400 2.4439 0.0000 0.0000
32 0.0400 2.4030 0.0000 0.0000

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
P002 C003 0.004000 0.000783 -0.000799 -0.000436
P002 C00A 0.004000 0.000137 0.000249 -0.005423
P002 C13 0.004000 -0.004339 0.003555 -0.008865
P002 C004 0.004000 -0.003215 -0.003318 -0.001935
P002 C006 0.004000 -0.001048 0.000423 -0.001400
P002 C10 0.004000 -0.001305 0.003876 -0.002399
P002 C16 0.004000 -0.000260 -0.000329 -0.009162
P002 C00B 0.004000 0.002004 -0.001259 -0.004826
P002 C2 0.004000 0.002128 -0.001969 -0.003115
P002 C12 0.004000 0.002095 0.000797 -0.000988
P002 C14 0.004000 0.003433 0.003082 -0.004505
P002 C15 0.004000 -0.000306 0.000635 -0.006885
C003 C00A 0.004000 -0.001259 0.004037 -0.000127
C003 C00I 0.004000 0.001571 0.002807 -0.002025
C003 C17 0.004000 -0.004990 0.002881 -0.001620
C003 C13 0.004000 -0.004167 -0.000583 -0.001783
C003 C004 0.004000 -0.002069 0.000956 0.004114
C003 C006 0.004000 0.000133 -0.000305 -0.000075
C003 C12 0.004000 0.004499 0.004228 0.000778
C00A C00I 0.004000 0.000637 0.004454 -0.000003
C00A C009 0.004000 -0.000000 0.007485 0.001594
C00A C13 0.004000 -0.009825 -0.000250 -0.000814
C00I C009 0.004000 -0.001223 0.005353 0.002211
C00I C17 0.004000 -0.009181 0.008004 -0.003361
C009 C17 0.004000 -0.002796 0.004253 -0.008405
C009 C13 0.004000 -0.002205 0.003867 -0.005670
C17 C13 0.004000 -0.005328 0.000304 -0.002385
C004 C006 0.004000 -0.003098 0.003220 0.004035
C004 C00B 0.004000 0.002818 0.000241 -0.005992
C004 C00H 0.004000 0.006541 0.005232 -0.000760
C004 C2 0.004000 0.001717 -0.005466 0.000486
C004 C1 0.004000 0.006647 -0.008364 -0.002602
C004 C12 0.004000 -0.001688 -0.003989 -0.000631
C006 C10 0.004000 -0.001037 -0.000421 0.000396
C006 C00E 0.004000 -0.001526 0.000593 -0.003731
C006 C1B 0.004000 0.000789 -0.005022 -0.001694
C006 C16 0.004000 0.000261 -0.000876 -0.004973
C006 C12 0.004000 0.000640 -0.000816 -0.001406
C10 C00E 0.004000 -0.000876 -0.002205 -0.000543
C10 C00D 0.004000 -0.006444 -0.004645 0.007745
C10 C16 0.004000 -0.007360 -0.001219 -0.002014
C00E C00D 0.004000 -0.008997 -0.001594 0.003945
C00E C1B 0.004000 -0.009543 0.000641 0.005414
C00D C1B 0.004000 -0.005019 0.005838 0.003392
C00D C16 0.004000 -0.002355 0.008956 -0.002720
C1B C16 0.004000 -0.000721 0.007549 -0.001517
C00B C00F 0.004000 0.004400 -0.010483 0.000598
C00B C00H 0.004000 0.001531 -0.004205 0.005236
C00B C2 0.004000 0.005782 -0.004936 0.000132
C00F C00H 0.004000 0.007745 0.008145 0.001797
C00F C2 0.004000 0.006012 -0.007611 0.004484
C00F C1 0.004000 0.003716 -0.002059 -0.000902
C00H C1 0.004000 0.012554 -0.008859 -0.008544
C2 C1 0.004000 0.005706 -0.000304 -0.002093
C12 C14 0.004000 0.001345 -0.002841 -0.000884
C12 C18 0.004000 0.005039 0.002061 -0.002468
C12 C19 0.004000 -0.005318 -0.005428 -0.000318
C12 C15 0.004000 -0.001650 0.000487 -0.003082
C14 C18 0.004000 -0.001036 0.000317 0.000460
C14 C1C 0.004000 0.000751 -0.004355 0.000608
C14 C15 0.004000 0.002494 0.003827 -0.000649
C18 C1C 0.004000 0.002414 -0.004298 0.003096
C18 C19 0.004000 0.009346 -0.009007 -0.001287
C1C C19 0.004000 0.004509 -0.004655 -0.005297
C1C C15 0.004000 0.009765 -0.005555 0.000299
C19 C15 0.004000 0.004975 -0.008749 -0.002495

####################################################################### 
# 
# 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_PPh4Cu_300K
_database_code_depnum_ccdc_archive 'CCDC 2165054'
loop_
_audit_author_name
_audit_author_address
'Ohtani Ryo'
;Kyushu university
Japan
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-25
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.04.21 svn.rca3783a0 for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C3 Cu2 N3, 0.5(C48 H40 P2)'
_chemical_formula_sum            'C27 H20 Cu2 N3 P'
_chemical_formula_weight         544.545
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z-1/2
7 x,-y-1/2,z
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      62
_cell_length_a                   14.3250(6)
_cell_length_b                   19.0152(8)
_cell_length_c                   8.9170(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2428.93(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2213
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      19.19
_cell_measurement_theta_min      2.52
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1463 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.8381.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       block
_exptl_crystal_F_000             1107.826
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 0.00 0.0560
1.00 1.00 0.00 0.0260
0.00 0.00 -1.00 0.0360
0.00 0.00 1.00 0.0120
0.00 1.00 1.00 0.0190
1.00 -1.00 -1.00 0.0300
-1.00 1.00 1.00 0.0330
0.00 1.00 0.00 0.0280
0.00 -1.00 0.00 0.0440
1.00 0.00 1.00 0.0200
-1.00 0.00 -1.00 0.0500
-1.00 -1.00 -1.00 0.0430
1.00 1.00 1.00 0.0180
0.00 1.00 -1.00 0.0320

_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.065
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17578
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 1.0000
_diffrn_reflns_theta_full        23.4786
_diffrn_reflns_theta_max         23.48
_diffrn_reflns_theta_min         2.14
_diffrn_ambient_temperature      303.00
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1223
_reflns_number_total             1850
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'APEX3 (Bruker AXS, 2019)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5309
_refine_diff_density_min         -0.5103
_refine_diff_density_rms         0.1102
_refine_ls_d_res_high            0.8920
_refine_ls_d_res_low             9.5076
_refine_ls_goodness_of_fit_ref   1.0671
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1850
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.0082
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+1.9789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1146
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{C008, N0}
{N007, C1}
{C005, N2}
3. Uiso/Uaniso restraints and constraints
Uanis(N007) = Uanis(C1)
Uanis(C008) = Uanis(N0)
Uanis(C005) = Uanis(N2)
Uanis(C1) = Uanis(N007)
4. Rigid body (RIGU) restrains
 P002, C003, C004, C006, C2, C009, C7, C00B, C00F, C00A, C8, C3, C4, C00H, C10,
  C00E, C00J, C00C, C11, C5, C6, C00D, C00I, C00G, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C005(0.5) N007(0.5) C008(0.5) N2(0.5) C1(0.5) N0(0.5) H00D(0.5)
 H00G(0.5) C004(0.5) C2(0.5) C009(0.5) H009(0.5) C7(0.5) H7(0.5) C00B(0.5)
 H00B(0.5) C00F(0.5) H00g(0.5) C00A(0.5) H00A(0.5) C8(0.5) H8(0.5) C3(0.5)
 H3(0.5) C4(0.5) H4(0.5) C00H(0.5) H00i(0.5) C10(0.5) H00d(0.5) C00E(0.5)
 H00f(0.5) C00J(0.5) H00k(0.5) C00C(0.5) H00C(0.5) C11(0.5) H11(0.5) C5(0.5)
 H5(0.5) C6(0.5) H6(0.5) C00D(0.5) H00e(0.5) C00I(0.5) H00j(0.5) C00G(0.5)
 H00h(0.5) C9(0.5) H9(0.5) H7(0.5) H10(0.5) H00D(0.5) H00H(0.5) H009(0.5)
 H00F(0.5) H00J(0.5) H00I(0.5) H00E(0.5) H00B(0.5) H8(0.5) H11(0.5) H00G(0.5)
 H00C(0.5) H00A(0.5) H4(0.5) H6(0.5) H9(0.5) H5(0.5) H3(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C00D(H00D), C00H(H00H), C009(H009), C00F(H00F), C00J(H00J),
 C00I(H00I), C00E(H00E), C00B(H00B), C8(H8), C11(H11), C00G(H00G), C00C(H00C),
 C00A(H00A), C4(H4), C6(H6), C9(H9), C5(H5), C3(H3)
6.b Fitted hexagon refined as free rotating group:
 C006(C00A,C00C,C00G,C11,C8), C2(C3,C5,C9,C6,C4), C004(C00B,C00E,C00I,C00J,
 C00F), C003(C009,C00H,C00D,C10,C7)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cu01 Cu 0.17344(4) 0.50015(3) 0.47657(7) 0.0650(3) Uani 1.000000 1 . . . .
P002 P 0.35217(10) 0.25 0.62247(16) 0.0370(4) Uani 1.000000 2 S TU P -2
C003 C 0.3277(3) 0.25 0.8188(3) 0.0393(13) Uani 1.000000 2 S TU P -2
C004 C 0.4203(7) 0.3276(6) 0.5794(11) 0.040(3) Uani 0.500000 1 . U . -2
C005 C 0.2647(3) 0.5013(2) 0.1661(5) 0.0562(11) Uani 0.500000 1 . . . .
C006 C 0.2402(2) 0.25 0.5338(4) 0.0392(13) Uani 1.000000 2 S TU P -2
N007 N 0.2327(3) 0.5003(2) 0.2851(5) 0.0614(12) Uani 0.500000 1 . . . .
C008 C 0.0400(3) 0.5006(3) 0.4943(5) 0.0760(15) Uani 0.500000 1 . . . .
C009 C 0.2939(6) 0.30904(14) 0.8921(8) 0.049(3) Uani 0.500000 1 G U . -2
C00A C 0.2068(3) 0.31559(16) 0.4904(11) 0.050(3) Uani 0.500000 1 G U . -2
C00B C 0.4281(7) 0.3510(6) 0.4323(10) 0.059(4) Uani 0.500000 1 G U . -2
C00C C 0.1172(3) 0.3220(4) 0.4322(11) 0.064(3) Uani 0.500000 1 G U . -2
C00D C 0.2623(4) 0.2392(6) 1.1114(4) 0.063(3) Uani 0.500000 1 G U . -2
C00E C 0.4964(7) 0.3998(5) 0.3944(8) 0.055(3) Uani 0.500000 1 G U . -2
C00F C 0.4807(7) 0.3530(5) 0.6887(8) 0.053(3) Uani 0.500000 1 G U . -2
C00G C 0.0609(2) 0.2629(5) 0.4174(6) 0.064(3) Uani 0.500000 1 G U . -2
C00H C 0.2613(7) 0.3037(4) 1.0385(8) 0.059(3) Uani 0.500000 1 G U . -2
C00I C 0.5568(6) 0.4252(5) 0.5037(8) 0.054(3) Uani 0.500000 1 G U . -2
C00J C 0.5490(7) 0.4018(5) 0.6508(7) 0.068(4) Uani 0.500000 1 G U . -2
N2 N 0.2647(3) 0.5013(2) 0.1661(5) 0.0562(11) Uani 0.500000 1 . . . -1
C1 C 0.2327(3) 0.5003(2) 0.2851(5) 0.0614(12) Uani 0.500000 1 . . . -1
N0 N 0.0400(3) 0.5006(3) 0.4943(5) 0.0760(15) Uani 0.500000 1 . . . -1
C2 C 0.4189(7) 0.1781(6) 0.5600(11) 0.040(3) Uani 0.500000 1 . U . -2
C3 C 0.3991(6) 0.1474(6) 0.4222(12) 0.053(3) Uani 0.500000 1 G U . -2
C4 C 0.4979(7) 0.1578(5) 0.6395(8) 0.064(4) Uani 0.500000 1 G U . -2
C5 C 0.4582(6) 0.0963(5) 0.3640(10) 0.056(3) Uani 0.500000 1 G U . -2
C6 C 0.5570(6) 0.1067(5) 0.5813(9) 0.069(4) Uani 0.500000 1 G U . -2
C7 C 0.3288(6) 0.1852(2) 0.8918(8) 0.051(3) Uani 0.500000 1 G U . -2
C8 C 0.1839(3) 0.19088(12) 0.5190(11) 0.047(2) Uani 0.500000 1 G U . -2
C9 C 0.5372(6) 0.0759(5) 0.4435(10) 0.055(3) Uani 0.500000 1 G U . -2
C10 C 0.2961(7) 0.1799(5) 1.0381(9) 0.062(3) Uani 0.500000 1 G U . -2
C11 C 0.0943(3) 0.1973(4) 0.4608(11) 0.055(3) Uani 0.500000 1 G U . -2
H7 H 0.3513(6) 0.1455(2) 0.8426(8) 0.061(4) Uiso 0.500000 1 R . . -2
H10 H 0.2968(7) 0.1367(5) 1.0869(9) 0.074(4) Uiso 0.500000 1 R . . -2
H00D H 0.2405(4) 0.2356(6) 1.2094(4) 0.075(3) Uiso 0.500000 1 R . . -2
H00H H 0.2387(7) 0.3434(4) 1.0875(8) 0.070(3) Uiso 0.500000 1 R . . -2
H009 H 0.2932(6) 0.35227(14) 0.8433(8) 0.059(3) Uiso 0.500000 1 R . . -2
H00F H 0.4755(7) 0.3373(5) 0.7871(8) 0.064(4) Uiso 0.500000 1 R . . -2
H00J H 0.5894(7) 0.4188(5) 0.7239(7) 0.082(4) Uiso 0.500000 1 R . . -2
H00I H 0.6025(6) 0.4579(5) 0.4784(8) 0.065(4) Uiso 0.500000 1 R . . -2
H00E H 0.5016(7) 0.4155(5) 0.2960(8) 0.066(4) Uiso 0.500000 1 R . . -2
H00B H 0.3877(7) 0.3340(6) 0.3592(10) 0.071(4) Uiso 0.500000 1 R . . -2
H8 H 0.2062(3) 0.14701(12) 0.5480(11) 0.057(3) Uiso 0.500000 1 R . . -2
H11 H 0.0566(3) 0.1577(4) 0.4508(11) 0.066(3) Uiso 0.500000 1 R . . -2
H00G H 0.0010(2) 0.2672(5) 0.3784(6) 0.077(3) Uiso 0.500000 1 R . . -2
H00C H 0.0949(3) 0.3659(4) 0.4032(11) 0.077(4) Uiso 0.500000 1 R . . -2
H00A H 0.2445(3) 0.35516(16) 0.5003(11) 0.060(3) Uiso 0.500000 1 R . . -2
H4 H 0.5112(7) 0.1784(5) 0.7317(8) 0.077(4) Uiso 0.500000 1 R . . -2
H6 H 0.6099(6) 0.0931(5) 0.6345(9) 0.083(4) Uiso 0.500000 1 R . . -2
H9 H 0.5768(6) 0.0417(5) 0.4045(10) 0.066(4) Uiso 0.500000 1 R . . -2
H5 H 0.4450(6) 0.0757(5) 0.2718(10) 0.067(4) Uiso 0.500000 1 R . . -2
H3 H 0.3462(6) 0.1610(6) 0.3690(12) 0.063(4) Uiso 0.500000 1 R . . -2


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
Cu01 C005 1.909(4) 4_565 ?
Cu01 N007 1.907(5) . ?
Cu01 C008 1.917(4) . ?
Cu01 N2 1.909(4) 4_565 ?
Cu01 C1 1.907(5) . ?
Cu01 N0 1.917(4) . ?
P002 C003 1.785(3) . ?
P002 C004 1.810(7) 7_565 ?
P002 C004 1.810(7) . ?
P002 C006 1.789(3) . ?
P002 C2 1.758(7) . ?
P002 C2 1.758(7) 7_565 ?
C003 C009 1.3863 . ?
C003 C009 1.3863 7_565 ?
C003 C7 1.3940 . ?
C003 C7 1.3940 7_565 ?
C004 C00B 1.3900 . ?
C004 C00F 1.3900 . ?
C005 N007 1.156(5) . ?
C005 C1 1.156(5) . ?
C006 C00A 1.3905 . ?
C006 C00A 1.3905 7_565 ?
C006 C8 1.3896 . ?
C006 C8 1.3896 7_565 ?
N007 N2 1.156(5) . ?
C008 C008 1.152(9) 5_566 ?
C009 C00H 1.3900 . ?
C009 H009 0.9300 . ?
C00A C00C 1.3900 . ?
C00A H00A 0.9300 . ?
C00B C00E 1.3900 . ?
C00B H00B 0.9300 . ?
C00C C00G 1.3900 . ?
C00C H00C 0.9300 . ?
C00D C00H 1.3900 . ?
C00D C10 1.3900 . ?
C00D H00D 0.9300 . ?
C00E C00I 1.3900 . ?
C00E H00E 0.9300 . ?
C00F C00J 1.3900 . ?
C00F H00F 0.9300 . ?
C00G C11 1.3900 . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00I C00J 1.3900 . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
N2 C1 1.156(5) . ?
C2 C3 1.3900 . ?
C2 C4 1.3900 . ?
C3 C5 1.3900 . ?
C3 H3 0.9300 . ?
C4 C6 1.3900 . ?
C4 H4 0.9300 . ?
C5 C9 1.3900 . ?
C5 H5 0.9300 . ?
C6 C9 1.3900 . ?
C6 H6 0.9300 . ?
C7 C10 1.3900 . ?
C7 H7 0.9300 . ?
C8 C11 1.3900 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 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
N007 Cu01 C005 125.91(17) . 4_565 ?
C008 Cu01 C005 112.94(17) . 4_565 ?
C008 Cu01 N007 121.15(16) . . ?
N2 Cu01 C005 0.0 4_565 4_565 ?
N2 Cu01 N007 125.91(17) 4_565 . ?
N2 Cu01 C008 112.94(17) 4_565 . ?
C1 Cu01 C005 125.91(17) . 4_565 ?
C1 Cu01 N007 0.0 . . ?
C1 Cu01 C008 121.15(16) . . ?
C1 Cu01 N2 125.91(17) . 4_565 ?
N0 Cu01 C005 112.94(17) . 4_565 ?
N0 Cu01 N007 121.15(16) . . ?
N0 Cu01 C008 0.0 . . ?
N0 Cu01 N2 112.94(17) . 4_565 ?
N0 Cu01 C1 121.15(16) . . ?
C004 P002 C003 108.3(3) . . ?
C004 P002 C003 108.3(3) 7_565 . ?
C004 P002 C004 109.2(8) . 7_565 ?
C006 P002 C003 104.9(2) . . ?
C006 P002 C004 113.0(4) . . ?
C006 P002 C004 113.0(4) . 7_565 ?
C2 P002 C003 114.7(4) 7_565 . ?
C2 P002 C003 114.7(4) . . ?
C2 P002 C004 6.4(6) 7_565 . ?
C2 P002 C004 6.4(6) . 7_565 ?
C2 P002 C004 105.9(2) 7_565 7_565 ?
C2 P002 C004 105.9(2) . . ?
C2 P002 C006 110.3(4) . . ?
C2 P002 C006 110.3(4) 7_565 . ?
C2 P002 C2 102.0(8) 7_565 . ?
C009 C003 P002 122.1 7_565 . ?
C009 C003 P002 122.1 . . ?
C009 C003 C009 108.2(4) . 7_565 ?
C7 C003 P002 117.1 7_565 . ?
C7 C003 P002 117.1 . . ?
C7 C003 C009 21.2 7_565 . ?
C7 C003 C009 120.0 7_565 7_565 ?
C7 C003 C009 21.2 . 7_565 ?
C7 C003 C009 120.0 . . ?
C7 C003 C7 124.3(6) 7_565 . ?
C00B C004 P002 120.3 . 7_565 ?
C00F C004 P002 118.1 . 7_565 ?
C00F C004 C00B 120.0 . . ?
N007 C005 Cu01 175.4(4) . 4_564 ?
C1 C005 Cu01 175.4(4) . 4_564 ?
C1 C005 N007 0.0 . . ?
C00A C006 P002 115.5 7_565 . ?
C00A C006 P002 115.5 . . ?
C00A C006 C00A 127.5(5) . 7_565 ?
C8 C006 P002 124.2 7_565 . ?
C8 C006 P002 124.2 . . ?
C8 C006 C00A 17.9 7_565 . ?
C8 C006 C00A 120.0 7_565 7_565 ?
C8 C006 C00A 17.9 . 7_565 ?
C8 C006 C00A 120.0 . . ?
C8 C006 C8 108.0(3) 7_565 . ?
C005 N007 Cu01 176.9(4) . . ?
N2 N007 Cu01 176.9(4) . . ?
N2 N007 C005 0.0 . . ?
C008 C008 Cu01 178.6(7) 5_566 . ?
C00H C009 C003 120.1 . 7_565 ?
H009 C009 C003 119.9(2) . 7_565 ?
H009 C009 C00H 119.9(2) . . ?
C00C C00A C006 120.0 . 7_565 ?
H00A C00A C006 120.00(19) . 7_565 ?
H00A C00A C00C 120.00(19) . . ?
C00E C00B C004 120.0 . . ?
H00B C00B C004 120.0(2) . . ?
H00B C00B C00E 120.0(2) . . ?
C00G C00C C00A 120.0 . . ?
H00C C00C C00A 120.00(19) . . ?
H00C C00C C00G 120.00(19) . . ?
C10 C00D C00H 120.0 . . ?
H00D C00D C00H 120.0(2) . . ?
H00D C00D C10 120.0(2) . . ?
C00I C00E C00B 120.0 . . ?
H00E C00E C00B 120.0(2) . . ?
H00E C00E C00I 120.0(2) . . ?
C00J C00F C004 120.0 . . ?
H00F C00F C004 120.0(2) . . ?
H00F C00F C00J 120.0(2) . . ?
C11 C00G C00C 120.0 . . ?
H00G C00G C00C 120.00(19) . . ?
H00G C00G C11 120.00(19) . . ?
C00D C00H C009 120.0 . . ?
H00H C00H C009 120.0(2) . . ?
H00H C00H C00D 120.0(2) . . ?
C00J C00I C00E 120.0 . . ?
H00I C00I C00E 120.0(2) . . ?
H00I C00I C00J 120.0(2) . . ?
C00I C00J C00F 120.0 . . ?
H00J C00J C00F 120.0(2) . . ?
H00J C00J C00I 120.0(2) . . ?
N007 N2 Cu01 175.4(4) . 4_564 ?
C1 N2 Cu01 175.4(4) . 4_564 ?
C1 N2 N007 0.0 . . ?
C005 C1 Cu01 176.9(4) . . ?
N2 C1 Cu01 176.9(4) . . ?
N2 C1 C005 0.0 . . ?
C3 C2 P002 119.7 . . ?
C4 C2 P002 119.8 . . ?
C4 C2 C3 120.0 . . ?
C5 C3 C2 120.0 . . ?
H3 C3 C2 120.0(2) . . ?
H3 C3 C5 120.0(2) . . ?
C6 C4 C2 120.0 . . ?
H4 C4 C2 120.0(2) . . ?
H4 C4 C6 120.0(2) . . ?
C9 C5 C3 120.0 . . ?
H5 C5 C3 120.0(2) . . ?
H5 C5 C9 120.0(2) . . ?
C9 C6 C4 120.0 . . ?
H6 C6 C4 120.0(2) . . ?
H6 C6 C9 120.0(2) . . ?
C10 C7 C003 119.9 . . ?
H7 C7 C003 120.0(2) . . ?
H7 C7 C10 120.0(2) . . ?
C11 C8 C006 120.0 . . ?
H8 C8 C006 119.99(19) . . ?
H8 C8 C11 119.99(19) . . ?
C6 C9 C5 120.0 . . ?
H9 C9 C5 120.0(2) . . ?
H9 C9 C6 120.0(2) . . ?
C7 C10 C00D 120.0 . . ?
H10 C10 C00D 120.0(2) . . ?
H10 C10 C7 120.0(2) . . ?
C8 C11 C00G 120.0 . . ?
H11 C11 C00G 120.00(19) . . ?
H11 C11 C8 120.00(19) . . ?

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
P002 C003 C009 C00H -169.31(14) . . 7_565 7_565 ?
P002 C003 C009 C00H 169.31(14) . . . . ?
P002 C003 C7 C10 169.83(16) . . 7_565 7_565 ?
P002 C003 C7 C10 -169.83(16) . . . . ?
P002 C004 C00B C00E -165.2(3) . . . . ?
P002 C004 C00B C00E -165.2(3) 7_565 . . . ?
P002 C004 C00F C00J 165.5(3) 7_565 . . . ?
P002 C004 C00F C00J 165.5(3) . . . . ?
P002 C006 C00A C00C -174.55(15) . . . . ?
P002 C006 C00A C00C 174.55(15) . . 7_565 7_565 ?
P002 C006 C8 C11 174.05(14) . . . . ?
P002 C006 C8 C11 -174.05(14) . . 7_565 7_565 ?
P002 C2 C3 C5 172.3(3) 7_565 . . . ?
P002 C2 C3 C5 172.3(3) . . . . ?
P002 C2 C4 C6 -172.3(3) 7_565 . . . ?
P002 C2 C4 C6 -172.3(3) . . . . ?
C003 C009 C00H C00D -0.0(10) 7_565 . . . ?
C003 C009 C00H C00D -0.0(10) . . . . ?
C003 C7 C10 C00D 0.0(9) . . . . ?
C003 C7 C10 C00D 0.0(9) 7_565 . . . ?
C004 C00B C00E C00I -0.0(9) . . . . ?
C004 C00F C00J C00I 0.0(8) . . . . ?
C006 C00A C00C C00G 0.0(9) 7_565 . . . ?
C006 C00A C00C C00G 0.0(9) . . . . ?
C006 C8 C11 C00G -0.0(9) . . . . ?
C006 C8 C11 C00G -0.0(9) 7_565 . . . ?
C009 C00H C00D C10 -0.0(9) . . . . ?
C00A C00C C00G C11 -0.0(9) . . . . ?
C00B C00E C00I C00J -0.0(8) . . . . ?
C00C C00G C11 C8 0.0(4) . . . . ?
C00E C00I C00J C00F 0.0(9) . . . . ?
C2 C3 C5 C9 -0.0(9) . . . . ?
C2 C4 C6 C9 0.0(8) . . . . ?
C3 C5 C9 C6 0.0(8) . . . . ?
C4 C6 C9 C5 -0.0(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
P002 C003 0.004000 0.002399 0.002447 -0.000601
P002 C004 0.004000 -0.001828 -0.001868 0.002345
P002 C006 0.004000 -0.000514 0.001163 0.004045
P002 C009 0.004000 -0.003992 -0.004111 -0.007446
P002 C00A 0.004000 -0.001805 0.013427 0.000412
P002 C00B 0.004000 0.003631 -0.002429 -0.004816
P002 C00F 0.004000 0.005267 -0.001116 -0.002705
P002 C2 0.004000 0.002948 0.000805 -0.000336
P002 C3 0.004000 0.007329 -0.004204 -0.008079
P002 C4 0.004000 -0.003559 0.011232 -0.005316
P002 C7 0.004000 -0.001865 -0.000120 -0.005373
P002 C8 0.004000 -0.011431 0.014018 0.000425
C003 C004 0.004000 -0.001329 -0.006536 0.000907
C003 C006 0.004000 0.000021 -0.000024 0.000538
C003 C009 0.004000 -0.006176 -0.001700 -0.001675
C003 C00H 0.004000 -0.001229 -0.005926 -0.002339
C003 C2 0.004000 0.009380 -0.007568 -0.001943
C003 C7 0.004000 -0.003797 -0.002257 -0.004682
C003 C10 0.004000 -0.002081 0.000711 -0.004221
C004 C006 0.004000 -0.012394 -0.000773 0.000230
C004 C00B 0.004000 0.002620 0.001608 -0.001761
C004 C00E 0.004000 -0.000774 -0.001468 -0.003770
C004 C00F 0.004000 0.001101 0.001432 -0.001151
C004 C00J 0.004000 0.003293 0.001093 -0.006346
C004 C2 0.004000 0.000817 0.005513 0.001579
C006 C00A 0.004000 -0.010436 -0.001418 -0.004613
C006 C00C 0.004000 -0.008122 0.009886 -0.006183
C006 C2 0.004000 0.010114 0.003740 -0.002686
C006 C8 0.004000 -0.006994 0.008647 -0.000245
C006 C11 0.004000 -0.007831 0.007803 0.001672
C009 C00D 0.004000 -0.004345 0.010656 -0.002078
C009 C00H 0.004000 -0.003057 0.001792 0.002089
C009 C7 0.004000 -0.008760 -0.001318 -0.004528
C00A C00C 0.004000 0.000756 -0.000137 -0.005394
C00A C00G 0.004000 0.001860 -0.003711 -0.006928
C00A C8 0.004000 -0.011283 0.006504 0.004433
C00B C00E 0.004000 0.001390 0.002017 0.000427
C00B C00F 0.004000 0.004223 0.004782 -0.003225
C00B C00I 0.004000 0.006472 0.005403 -0.002600
C00C C00G 0.004000 -0.000547 -0.001141 -0.000377
C00C C11 0.004000 -0.008847 -0.001269 0.001812
C00D C00H 0.004000 -0.002071 -0.005469 0.000714
C00D C7 0.004000 0.007968 0.000666 0.001858
C00D C10 0.004000 0.005830 0.003720 0.001840
C00E C00I 0.004000 0.003326 0.002786 -0.000568
C00E C00J 0.004000 0.002121 0.005680 -0.003896
C00F C00I 0.004000 -0.003929 -0.003278 0.001731
C00F C00J 0.004000 -0.001267 0.000582 -0.001564
C00G C8 0.004000 -0.000959 -0.003963 0.004648
C00G C11 0.004000 0.001048 -0.002630 0.000370
C00H C10 0.004000 -0.005225 0.006382 0.001093
C00I C00J 0.004000 -0.001408 0.002648 -0.003240
C2 C3 0.004000 0.001488 -0.001933 -0.002130
C2 C4 0.004000 -0.001517 0.001362 -0.000650
C2 C5 0.004000 0.002631 -0.001694 -0.006409
C2 C6 0.004000 -0.009519 0.005472 0.001516
C3 C4 0.004000 0.003128 -0.002553 0.003956
C3 C5 0.004000 0.001529 -0.004839 -0.001473
C3 C9 0.004000 -0.005407 0.005004 0.003910
C4 C6 0.004000 0.005897 -0.002162 -0.000776
C4 C9 0.004000 0.005484 0.002154 -0.002698
C5 C6 0.004000 0.006552 -0.003768 0.005773
C5 C9 0.004000 0.001809 -0.004001 0.003801
C6 C9 0.004000 0.004364 -0.002118 0.001123
C7 C10 0.004000 0.002525 -0.000624 -0.001044
C8 C11 0.004000 -0.000454 0.004434 0.002987

####################################################################### 
# 
# 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_pph4cu_250k
_database_code_depnum_ccdc_archive 'CCDC 2165053'
loop_
_audit_author_name
_audit_author_address
'Ohtani Ryo'
;Kyushu university
Japan
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-25
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.04.21 svn.rca3783a0 for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C3 Cu2 N3, 0.5(C48 H40 P2)'
_chemical_formula_sum            'C27 H20 Cu2 N3 P'
_chemical_formula_weight         544.545
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z-1/2
7 x,-y-1/2,z
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      62
_cell_length_a                   14.3252(5)
_cell_length_b                   18.9350(7)
_cell_length_c                   8.9216(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2419.96(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3069
_cell_measurement_temperature    250.0
_cell_measurement_theta_max      23.12
_cell_measurement_theta_min      2.52
_exptl_absorpt_coefficient_mu    1.843
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6206
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0904 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.8331.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       block
_exptl_crystal_F_000             1107.826
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 1.00 0.0320
-1.00 -1.00 -1.00 0.0320
-1.00 -1.00 0.00 0.0430
1.00 1.00 0.00 0.0350
-1.00 0.00 0.00 0.0420
1.00 0.00 0.00 0.0470
0.00 1.00 -1.00 0.0250
0.00 -1.00 1.00 0.0390
0.00 1.00 0.00 0.0530
0.00 -1.00 0.00 0.0620
0.00 -1.00 -1.00 0.0210
0.00 1.00 1.00 0.0300

_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.061
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17124
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 1.0000
_diffrn_reflns_theta_full        23.2835
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.15
_diffrn_ambient_temperature      250.00
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1319
_reflns_number_total             1794
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'APEX3 (Bruker AXS, 2019)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.4044
_refine_diff_density_min         -0.4583
_refine_diff_density_rms         0.0875
_refine_ls_d_res_high            0.8990
_refine_ls_d_res_low             9.4675
_refine_ls_goodness_of_fit_ref   1.0801
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1794
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.0185
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+2.4894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1027
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N008, C0}
{C1, N007}
{C005, N0}
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(N007)
Uanis(N008) = Uanis(C0)
Uanis(C005) = Uanis(N0)
Uanis(N007) = Uanis(C1)
4. Rigid body (RIGU) restrains
 P002, C003, C004, C006, C2, C00B, C7, C009, C00F, C00A, C8, C3, C4, C00I, C10,
  C00G, C00J, C00D, C11, C5, C6, C00C, C00H, C00E, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C005(0.5) N007(0.5) N008(0.5) N0(0.5) C1(0.5) C0(0.5) C2(0.5)
 C004(0.5) C00B(0.5) H00B(0.5) C7(0.5) H7(0.5) C009(0.5) H009(0.5) C00F(0.5)
 H00F(0.5) C00A(0.5) H00A(0.5) C8(0.5) H8(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5)
 C00I(0.5) H00I(0.5) C10(0.5) H10(0.5) C00G(0.5) H00G(0.5) C00J(0.5) H00J(0.5)
 C00D(0.5) H00D(0.5) C11(0.5) H11(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5)
 C00C(0.5) H00C(0.5) C00H(0.5) H00H(0.5) C00E(0.5) H00E(0.5) C9(0.5) H9(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00I(H00I), C00C(H00C), C10(H10), C7(H7), C009(H009), C00G(H00G),
 C00H(H00H), C00J(H00J), C00F(H00F), C00A(H00A), C00D(H00D), C00E(H00E),
 C11(H11), C8(H8), C3(H3), C5(H5), C9(H9), C6(H6), C4(H4)
6.b Fitted hexagon refined as free rotating group:
 C003(C00B,C00I,C00C,C10,C7), C004(C009,C00G,C00H,C00J,C00F), C006(C00A,C00D,
 C00E,C11,C8), C2(C3,C5,C9,C6,C4)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cu01 Cu 0.82640(4) 0.50020(3) 0.47594(6) 0.0600(2) Uani 1.000000 1 . . . .
P002 P 0.64762(9) 0.25 0.62298(13) 0.0305(3) Uani 1.000000 2 S TU P -2
C003 C 0.6720(3) 0.25 0.8192(3) 0.0310(11) Uani 1.000000 2 S TU P -2
C00B C 0.6701(6) 0.31496(18) 0.8917(7) 0.051(3) Uani 0.500000 1 G U . -2
H00B H 0.6473(6) 0.35506(18) 0.8416(7) 0.061(3) Uiso 0.500000 1 R . . -2
C00I C 0.7020(6) 0.3206(4) 1.0384(8) 0.059(3) Uani 0.500000 1 G U . -2
H00I H 0.7008(6) 0.3645(4) 1.0874(8) 0.071(4) Uiso 0.500000 1 R . . -2
C00C C 0.7358(3) 0.2613(5) 1.1125(3) 0.052(2) Uani 0.500000 1 G U . -2
H00C H 0.7573(3) 0.2651(5) 1.2117(3) 0.063(3) Uiso 0.500000 1 R . . -2
C10 C 0.7376(6) 0.1963(3) 1.0400(7) 0.053(2) Uani 0.500000 1 G U . -2
H10 H 0.7604(6) 0.1562(3) 1.0901(7) 0.063(3) Uiso 0.500000 1 R . . -2
C7 C 0.7057(6) 0.19069(12) 0.8933(7) 0.050(3) Uani 0.500000 1 G U . -2
H7 H 0.7069(6) 0.14677(12) 0.8443(7) 0.061(3) Uiso 0.500000 1 R . . -2
C004 C 0.5790(5) 0.1719(5) 0.5796(9) 0.034(3) Uani 0.500000 1 . U . -2
C009 C 0.5694(5) 0.1493(5) 0.4321(8) 0.051(3) Uani 0.500000 1 G U . -2
H009 H 0.6092(5) 0.1672(5) 0.3575(8) 0.061(4) Uiso 0.500000 1 R . . -2
C00G C 0.5010(6) 0.1003(4) 0.3951(6) 0.049(3) Uani 0.500000 1 G U . -2
H00G H 0.4946(6) 0.0850(4) 0.2954(6) 0.059(3) Uiso 0.500000 1 R . . -2
C00H C 0.4421(5) 0.0738(4) 0.5056(7) 0.049(3) Uani 0.500000 1 G U . -2
H00H H 0.3959(5) 0.0407(4) 0.4805(7) 0.059(3) Uiso 0.500000 1 R . . -2
C00J C 0.4517(5) 0.0965(4) 0.6530(6) 0.057(3) Uani 0.500000 1 G U . -2
H00J H 0.4119(5) 0.0786(4) 0.7276(6) 0.068(3) Uiso 0.500000 1 R . . -2
C00F C 0.5201(6) 0.1455(4) 0.6900(6) 0.047(3) Uani 0.500000 1 G U . -2
H00F H 0.5265(6) 0.1608(4) 0.7897(6) 0.056(3) Uiso 0.500000 1 R . . -2
C005 C 0.7352(2) 0.50124(19) 0.1661(4) 0.0492(9) Uani 0.500000 1 . . . .
C006 C 0.7599(2) 0.25 0.5337(4) 0.0352(11) Uani 1.000000 2 S TU P -2
C00A C 0.8172(3) 0.30888(10) 0.5197(9) 0.042(2) Uani 0.500000 1 G U . -2
H00A H 0.7954(3) 0.35353(10) 0.5497(9) 0.050(2) Uiso 0.500000 1 R . . -2
C00D C 0.9067(3) 0.3017(3) 0.4613(9) 0.048(2) Uani 0.500000 1 G U . -2
H00D H 0.9454(3) 0.3416(3) 0.4518(9) 0.058(3) Uiso 0.500000 1 R . . -2
C00E C 0.9388(2) 0.2357(4) 0.4170(5) 0.057(3) Uani 0.500000 1 G U . -2
H00E H 0.9993(2) 0.2309(4) 0.3775(5) 0.069(3) Uiso 0.500000 1 R . . -2
C11 C 0.8816(3) 0.1768(3) 0.4310(9) 0.057(3) Uani 0.500000 1 G U . -2
H11 H 0.9033(3) 0.1322(3) 0.4011(9) 0.068(3) Uiso 0.500000 1 R . . -2
C8 C 0.7921(3) 0.18397(13) 0.4894(9) 0.048(2) Uani 0.500000 1 G U . -2
H8 H 0.7533(3) 0.14415(13) 0.4989(9) 0.057(3) Uiso 0.500000 1 R . . -2
N007 N 0.7676(2) 0.50068(19) 0.2847(4) 0.0549(10) Uani 0.500000 1 . . . .
N008 N 0.9600(3) 0.5008(3) 0.4938(4) 0.0724(13) Uani 0.500000 1 . . . .
N0 N 0.7352(2) 0.50124(19) 0.1661(4) 0.0492(9) Uani 0.500000 1 . . . -1
C1 C 0.7676(2) 0.50068(19) 0.2847(4) 0.0549(10) Uani 0.500000 1 . . . -1
C0 C 0.9600(3) 0.5008(3) 0.4938(4) 0.0724(13) Uani 0.500000 1 . . . -1
C2 C 0.5811(5) 0.3221(5) 0.5602(9) 0.034(3) Uani 0.500000 1 . U . -2
C3 C 0.6015(5) 0.3538(5) 0.4235(10) 0.046(3) Uani 0.500000 1 G U . -2
H3 H 0.6557(5) 0.3409(5) 0.3709(10) 0.055(3) Uiso 0.500000 1 R . . -2
C5 C 0.5417(5) 0.4045(4) 0.3647(8) 0.048(3) Uani 0.500000 1 G U . -2
H5 H 0.5555(5) 0.4260(4) 0.2722(8) 0.057(3) Uiso 0.500000 1 R . . -2
C9 C 0.4615(4) 0.4236(4) 0.4424(8) 0.045(3) Uani 0.500000 1 G U . -2
H9 H 0.4210(4) 0.4579(4) 0.4026(8) 0.054(3) Uiso 0.500000 1 R . . -2
C6 C 0.4411(5) 0.3919(4) 0.5791(7) 0.058(3) Uani 0.500000 1 G U . -2
H6 H 0.3868(5) 0.4048(4) 0.6317(7) 0.070(3) Uiso 0.500000 1 R . . -2
C4 C 0.5009(6) 0.3412(4) 0.6380(6) 0.052(3) Uani 0.500000 1 G U . -2
H4 H 0.4870(6) 0.3197(4) 0.7304(6) 0.063(3) Uiso 0.500000 1 R . . -2


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
Cu01 C005 1.912(4) 4_665 y
Cu01 N007 1.903(4) . y
Cu01 N008 1.920(4) . y
Cu01 N0 1.912(4) 4_665 y
Cu01 C1 1.903(4) . y
Cu01 C0 1.920(4) . y
P002 C003 1.785(3) . ?
P002 C004 1.817(6) 7_565 ?
P002 C004 1.817(6) . ?
P002 C006 1.795(3) . ?
P002 C2 1.757(6) . ?
P002 C2 1.757(6) 7_565 ?
C003 C00B 1.3900 . ?
C003 C00B 1.3900 7_565 ?
C003 C7 1.3900 7_565 ?
C003 C7 1.3900 . ?
C00B H00B 0.9400 . ?
C00B C00I 1.3900 . ?
C00I H00I 0.9400 . ?
C00I C00C 1.3900 . ?
C00C H00C 0.9400 . ?
C00C C10 1.3900 . ?
C10 H10 0.9400 . ?
C10 C7 1.3900 . ?
C7 H7 0.9400 . ?
C004 C009 1.3900 . ?
C004 C00F 1.3900 . ?
C009 H009 0.9400 . ?
C009 C00G 1.3900 . ?
C00G H00G 0.9400 . ?
C00G C00H 1.3900 . ?
C00H H00H 0.9400 . ?
C00H C00J 1.3900 . ?
C00J H00J 0.9400 . ?
C00J C00F 1.3900 . ?
C00F H00F 0.9400 . ?
C005 N007 1.155(5) . ?
C005 C1 1.155(5) . ?
C006 C00A 1.3900 7_565 ?
C006 C00A 1.3900 . ?
C006 C8 1.3900 7_565 ?
C006 C8 1.3900 . ?
C00A H00A 0.9400 . ?
C00A C00D 1.3900 . ?
C00D H00D 0.9400 . ?
C00D C00E 1.3900 . ?
C00E H00E 0.9400 . ?
C00E C11 1.3900 . ?
C11 H11 0.9400 . ?
C11 C8 1.3900 . ?
C8 H8 0.9400 . ?
N007 N0 1.155(5) . ?
N008 N008 1.153(8) 5_766 ?
N0 C1 1.155(5) . ?
C2 C3 1.3900 . ?
C2 C4 1.3900 . ?
C3 H3 0.9400 . ?
C3 C5 1.3900 . ?
C5 H5 0.9400 . ?
C5 C9 1.3900 . ?
C9 H9 0.9400 . ?
C9 C6 1.3900 . ?
C6 H6 0.9400 . ?
C6 C4 1.3900 . ?
C4 H4 0.9400 . ?

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
N007 Cu01 C005 126.24(15) . 4_665 y
N008 Cu01 C005 112.72(15) . 4_665 y
N008 Cu01 N007 121.05(15) . . y
N0 Cu01 C005 0.0 4_665 4_665 y
N0 Cu01 N007 126.24(15) 4_665 . y
N0 Cu01 N008 112.72(15) 4_665 . y
C1 Cu01 C005 126.24(15) . 4_665 y
C1 Cu01 N007 0.0 . . y
C1 Cu01 N008 121.05(15) . . y
C1 Cu01 N0 126.24(15) . 4_665 y
C0 Cu01 C005 112.72(15) . 4_665 y
C0 Cu01 N007 121.05(15) . . y
C0 Cu01 N008 0.0 . . y
C0 Cu01 N0 112.72(15) . 4_665 y
C0 Cu01 C1 121.05(15) . . y
C004 P002 C003 108.3(3) . . ?
C004 P002 C003 108.3(3) 7_565 . ?
C004 P002 C004 108.9(6) . 7_565 ?
C006 P002 C003 105.07(19) . . ?
C006 P002 C004 113.0(3) . . ?
C006 P002 C004 113.0(3) . 7_565 ?
C2 P002 C003 114.7(3) 7_565 . ?
C2 P002 C003 114.7(3) . . ?
C2 P002 C004 6.4(5) 7_565 . ?
C2 P002 C004 6.4(5) . 7_565 ?
C2 P002 C004 105.7(2) 7_565 7_565 ?
C2 P002 C004 105.7(2) . . ?
C2 P002 C006 110.2(3) . . ?
C2 P002 C006 110.2(3) 7_565 . ?
C2 P002 C2 102.0(6) 7_565 . ?
C00B C003 P002 116.9 . . ?
C00B C003 P002 116.9 7_565 . ?
C00B C003 C00B 124.5(6) 7_565 . ?
C7 C003 P002 122.3 . . ?
C7 C003 P002 122.3 7_565 . ?
C7 C003 C00B 21.6 . 7_565 ?
C7 C003 C00B 120.0 . . ?
C7 C003 C00B 21.6 7_565 . ?
C7 C003 C00B 120.0 7_565 7_565 ?
C7 C003 C7 107.8(3) . 7_565 ?
H00B C00B C003 120.00(19) . . ?
C00I C00B C003 120.0 . . ?
C00I C00B H00B 120.00(19) . . ?
H00I C00I C00B 120.00(19) . . ?
C00C C00I C00B 120.0 . . ?
C00C C00I H00I 120.00(19) . . ?
H00C C00C C00I 120.00(19) . . ?
C10 C00C C00I 120.0 . . ?
C10 C00C H00C 120.00(19) . . ?
H10 C10 C00C 120.00(19) . . ?
C7 C10 C00C 120.0 . . ?
C7 C10 H10 120.00(19) . . ?
C10 C7 C003 120.0 . 7_565 ?
H7 C7 C003 120.00(19) . 7_565 ?
H7 C7 C10 120.00(19) . . ?
C009 C004 P002 120.4 . 7_565 ?
C00F C004 P002 118.0 . 7_565 ?
C00F C004 C009 120.0 . . ?
H009 C009 C004 120.0(2) . . ?
C00G C009 C004 120.0 . . ?
C00G C009 H009 120.0(2) . . ?
H00G C00G C009 120.0(2) . . ?
C00H C00G C009 120.0 . . ?
C00H C00G H00G 120.0(2) . . ?
H00H C00H C00G 120.0(2) . . ?
C00J C00H C00G 120.0 . . ?
C00J C00H H00H 120.0(2) . . ?
H00J C00J C00H 120.0(2) . . ?
C00F C00J C00H 120.0 . . ?
C00F C00J H00J 120.0(2) . . ?
C00J C00F C004 120.0 . . ?
H00F C00F C004 120.0(2) . . ?
H00F C00F C00J 120.0(2) . . ?
N007 C005 Cu01 176.0(3) . 4_664 ?
C1 C005 Cu01 176.0(3) . 4_664 ?
C1 C005 N007 0.0 . . ?
C00A C006 P002 124.7 . . ?
C00A C006 P002 124.7 7_565 . ?
C00A C006 C00A 106.7(2) 7_565 . ?
C8 C006 P002 115.1 7_565 . ?
C8 C006 P002 115.1 . . ?
C8 C006 C00A 120.0 7_565 7_565 ?
C8 C006 C00A 19.5 . 7_565 ?
C8 C006 C00A 19.5 7_565 . ?
C8 C006 C00A 120.0 . . ?
C8 C006 C8 128.2(4) 7_565 . ?
H00A C00A C006 120.00(15) . . ?
C00D C00A C006 120.0 . . ?
C00D C00A H00A 120.00(15) . . ?
H00D C00D C00A 120.00(15) . . ?
C00E C00D C00A 120.0 . . ?
C00E C00D H00D 120.00(15) . . ?
H00E C00E C00D 120.00(15) . . ?
C11 C00E C00D 120.0 . . ?
C11 C00E H00E 120.00(15) . . ?
H11 C11 C00E 120.00(15) . . ?
C8 C11 C00E 120.0 . . ?
C8 C11 H11 120.00(15) . . ?
C11 C8 C006 120.0 . 7_565 ?
H8 C8 C006 120.00(15) . 7_565 ?
H8 C8 C11 120.00(15) . . ?
C005 N007 Cu01 177.4(3) . . ?
N0 N007 Cu01 177.4(3) . . ?
N0 N007 C005 0.0 . . ?
N008 N008 Cu01 177.9(6) 5_766 . ?
N007 N0 Cu01 176.0(3) . 4_664 ?
C1 N0 Cu01 176.0(3) . 4_664 ?
C1 N0 N007 0.0 . . ?
C005 C1 Cu01 177.4(3) . . ?
N0 C1 Cu01 177.4(3) . . ?
N0 C1 C005 0.0 . . ?
C3 C2 P002 120.1 . . ?
C4 C2 P002 119.4 . . ?
C4 C2 C3 120.0 . . ?
H3 C3 C2 120.00(19) . . ?
C5 C3 C2 120.0 . . ?
C5 C3 H3 120.00(19) . . ?
H5 C5 C3 120.00(19) . . ?
C9 C5 C3 120.0 . . ?
C9 C5 H5 120.00(19) . . ?
H9 C9 C5 120.00(19) . . ?
C6 C9 C5 120.0 . . ?
C6 C9 H9 120.00(19) . . ?
H6 C6 C9 120.00(19) . . ?
C4 C6 C9 120.0 . . ?
C4 C6 H6 120.00(19) . . ?
C6 C4 C2 120.0 . . ?
H4 C4 C2 120.00(19) . . ?
H4 C4 C6 120.00(19) . . ?

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
P002 C003 C00B C00I -170.22(15) . . . . ?
P002 C003 C00B C00I 170.22(15) . . 7_565 7_565 ?
P002 C003 C7 C10 169.68(13) . . . . ?
P002 C003 C7 C10 -169.68(13) . . 7_565 7_565 ?
P002 C004 C009 C00G -165.4(2) . . . . ?
P002 C004 C009 C00G -165.4(2) 7_565 . . . ?
P002 C004 C00F C00J 165.7(2) 7_565 . . . ?
P002 C004 C00F C00J 165.7(2) . . . . ?
P002 C006 C00A C00D -173.84(13) . . 7_565 7_565 ?
P002 C006 C00A C00D 173.84(13) . . . . ?
P002 C006 C8 C11 -174.41(14) . . . . ?
P002 C006 C8 C11 174.41(14) . . 7_565 7_565 ?
P002 C2 C3 C5 171.5(2) 7_565 . . . ?
P002 C2 C3 C5 171.5(2) . . . . ?
P002 C2 C4 C6 -171.6(2) 7_565 . . . ?
P002 C2 C4 C6 -171.6(2) . . . . ?
C003 C00B C00I C00C -0.0(8) . . . . ?
C003 C00B C00I C00C -0.0(8) 7_565 . . . ?
C003 C7 C10 C00C 0.0(9) 7_565 . . . ?
C003 C7 C10 C00C 0.0(9) . . . . ?
C00B C00I C00C C10 0.0(9) . . . . ?
C00I C00C C10 C7 -0.0(3) . . . . ?
C004 C009 C00G C00H -0.0(7) . . . . ?
C004 C00F C00J C00H -0.0(6) . . . . ?
C009 C00G C00H C00J 0.0(6) . . . . ?
C00G C00H C00J C00F -0.0(7) . . . . ?
C006 C00A C00D C00E -0.0(7) 7_565 . . . ?
C006 C00A C00D C00E -0.0(7) . . . . ?
C006 C8 C11 C00E 0.0(7) . . . . ?
C006 C8 C11 C00E 0.0(7) 7_565 . . . ?
C00A C00D C00E C11 -0.0(7) . . . . ?
C00D C00E C11 C8 0.0(3) . . . . ?
C2 C3 C5 C9 -0.0(7) . . . . ?
C2 C4 C6 C9 0.0(6) . . . . ?
C3 C5 C9 C6 0.0(6) . . . . ?
C5 C9 C6 C4 -0.0(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
P002 C003 0.004000 -0.000642 -0.000655 0.002271
P002 C00B 0.004000 0.004049 0.003551 -0.005113
P002 C7 0.004000 0.007345 0.007920 -0.008451
P002 C004 0.004000 -0.000568 -0.002680 -0.000338
P002 C009 0.004000 -0.005235 0.002466 -0.002314
P002 C00F 0.004000 -0.004719 -0.000835 -0.007598
P002 C006 0.004000 0.000481 -0.001084 0.000570
P002 C00A 0.004000 0.012778 -0.015637 -0.000608
P002 C8 0.004000 0.004781 -0.016871 -0.005557
P002 C2 0.004000 -0.001479 0.002057 -0.000511
P002 C3 0.004000 -0.007461 0.002619 -0.005773
P002 C4 0.004000 0.003385 -0.007614 -0.004103
C003 C00B 0.004000 0.005226 0.005642 -0.003096
C003 C00I 0.004000 -0.000648 0.000710 -0.002342
C003 C10 0.004000 0.001937 0.003746 -0.002508
C003 C7 0.004000 0.006275 0.001027 -0.003744
C003 C004 0.004000 -0.000419 0.003591 0.001859
C003 C006 0.004000 -0.001812 0.002021 -0.001850
C003 C2 0.004000 -0.008772 0.004007 -0.003150
C00B C00I 0.004000 -0.003138 0.000409 0.001027
C00B C00C 0.004000 -0.006091 0.002010 0.001178
C00B C7 0.004000 0.013379 -0.000372 0.000995
C00I C00C 0.004000 -0.005799 0.004807 -0.000819
C00I C10 0.004000 0.004475 0.009244 -0.002614
C00C C10 0.004000 0.001414 0.006442 -0.000846
C00C C7 0.004000 0.003721 0.009144 -0.002929
C10 C7 0.004000 0.002944 0.001430 -0.005205
C004 C009 0.004000 -0.003703 -0.001862 -0.002637
C004 C00G 0.004000 0.002409 0.003093 -0.001929
C004 C00J 0.004000 -0.005672 0.000500 -0.003138
C004 C00F 0.004000 -0.001802 -0.003830 -0.001808
C004 C006 0.004000 0.012433 0.004502 0.001200
C004 C2 0.004000 0.000825 -0.003207 0.002568
C009 C00G 0.004000 -0.004332 -0.003202 0.001643
C009 C00H 0.004000 -0.015751 -0.005791 -0.002076
C009 C00F 0.004000 -0.010215 -0.005126 -0.006915
C00G C00H 0.004000 -0.005067 -0.005962 -0.001858
C00G C00J 0.004000 -0.002194 -0.009307 -0.007499
C00H C00J 0.004000 0.000016 -0.003324 -0.001491
C00H C00F 0.004000 -0.001673 -0.004290 0.000443
C00J C00F 0.004000 -0.002822 -0.001121 0.001527
C006 C00A 0.004000 0.009492 -0.014858 0.003218
C006 C00D 0.004000 0.011025 -0.009387 0.005523
C006 C11 0.004000 0.008351 -0.010834 -0.005605
C006 C8 0.004000 0.012673 0.003807 -0.006451
C006 C2 0.004000 -0.008821 -0.003728 0.001199
C00A C00D 0.004000 0.001512 -0.007127 0.005394
C00A C00E 0.004000 0.004120 -0.005655 -0.005035
C00A C8 0.004000 0.016302 0.016314 -0.008642
C00D C00E 0.004000 -0.002436 -0.000433 0.002700
C00D C11 0.004000 0.010300 0.001932 0.002009
C00E C11 0.004000 -0.000255 -0.001034 0.000981
C00E C8 0.004000 -0.002835 -0.005616 0.004481
C11 C8 0.004000 -0.002454 -0.001447 0.002482
C2 C3 0.004000 -0.001526 0.000632 -0.002500
C2 C5 0.004000 -0.003220 0.000172 -0.006093
C2 C6 0.004000 0.005584 -0.001379 0.002687
C2 C4 0.004000 -0.000423 -0.000278 0.000054
C3 C5 0.004000 -0.000572 0.002694 -0.002763
C3 C9 0.004000 -0.000221 -0.000968 0.005638
C3 C4 0.004000 -0.004084 -0.001528 0.001604
C5 C9 0.004000 -0.006421 0.003290 0.004765
C5 C6 0.004000 -0.009042 -0.002359 0.000914
C9 C6 0.004000 -0.005066 -0.003922 -0.002927
C9 C4 0.004000 -0.008077 -0.001600 0.000098
C6 C4 0.004000 -0.005099 -0.004903 -0.000254

####################################################################### 
# 
# 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_pph4cu_200K
_database_code_depnum_ccdc_archive 'CCDC 2165052'
loop_
_audit_author_name
_audit_author_address
'Ohtani Ryo'
;Kyushu university
Japan
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-25
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.04.21 svn.rca3783a0 for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C3 H3 Cu2 N3, 0.5(C48 H40 P2)'
_chemical_formula_sum            'C27 H23 Cu2 N3 P'
_chemical_formula_weight         544.545
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z-1/2
7 x,-y-1/2,z
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      62
_cell_length_a                   14.3204(9)
_cell_length_b                   18.8505(13)
_cell_length_c                   8.9253(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2409.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2609
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      23.14
_cell_measurement_theta_min      2.52
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6164
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1043 before and 0.0732 after correction.
The Ratio of minimum to maximum transmission is 0.8275.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       block
_exptl_crystal_F_000             1107.826
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 -1.00 0.0340
1.00 1.00 1.00 0.0250
0.00 1.00 1.00 0.0100
1.00 -1.00 -1.00 0.0330
-1.00 1.00 1.00 0.0120
0.00 -1.00 0.00 0.0320
0.00 1.00 0.00 0.0330
-1.00 0.00 0.00 0.0370
1.00 0.00 0.00 0.0440
1.00 1.00 0.00 0.0380
-1.00 -1.00 0.00 0.0400
0.00 1.00 -1.00 0.0340
0.00 -1.00 1.00 0.0170

_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.067
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.9978
_diffrn_reflns_Laue_measured_fraction_max 0.9978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17409
_diffrn_reflns_point_group_measured_fraction_full 0.9978
_diffrn_reflns_point_group_measured_fraction_max 0.9978
_diffrn_reflns_theta_full        23.4943
_diffrn_reflns_theta_max         23.49
_diffrn_reflns_theta_min         2.52
_diffrn_ambient_temperature      196.00
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1305
_reflns_number_total             1834
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'APEX3 (Bruker AXS, 2019)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.4620
_refine_diff_density_min         -0.5495
_refine_diff_density_rms         0.1063
_refine_ls_d_res_high            0.8914
_refine_ls_d_res_low             8.0668
_refine_ls_goodness_of_fit_ref   1.0581
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     206
_refine_ls_number_reflns         1834
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      0.9991
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+2.8620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1233
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
2. Shared sites
{N005, C1}
{C007, N1}
{N0, C008}
3. Uiso/Uaniso restraints and constraints
Uanis(N0) = Uanis(C008)
Uanis(N005) = Uanis(C1)
Uanis(C008) = Uanis(N0)
Uanis(C007) = Uanis(N1)
4. Rigid body (RIGU) restrains
 P002, C003, C004, C006, C2, C00B, C3, C00A, C00F, C00C, C6, C4, C5, C00I, C7,
 C00H, C00J, C00E, C10, C8, C9, C009, C00G, C00D, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N005(0.5) C007(0.5) C008(0.5) N0(0.5) N1(0.5) C1(0.5) C004(0.5)
 C2(0.5) C00B(0.5) C3(0.5) C00A(0.5) C00F(0.5) C00C(0.5) C6(0.5) C4(0.5)
 C5(0.5) C00I(0.5) C7(0.5) C00H(0.5) C00J(0.5) C00E(0.5) C10(0.5) C8(0.5)
 C9(0.5) C009(0.5) C00G(0.5) C00D(0.5) C11(0.5) H3(0.5) H7(0.5) H009(0.5)
 H00I(0.5) H00B(0.5) H00F(0.5) H00J(0.5) H00G(0.5) H00H(0.5) H00A(0.5) H6(0.5)
 H10(0.5) H00D(0.5) H00E(0.5) H00C(0.5) H5(0.5) H9(0.5) H11(0.5) H8(0.5)
 H4(0.5) H00k(0.5) H00l(0.5) H00m(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C009(H009), C00I(H00I), C00B(H00B), C00F(H00F), C00J(H00J),
 C00G(H00G), C00H(H00H), C00A(H00A), C6(H6), C10(H10), C00D(H00D), C00E(H00E),
 C00C(H00C), C5(H5), C9(H9), C11(H11), C8(H8), C4(H4)
6.b Fitted hexagon refined as free rotating group:
 C004(C00A,C00H,C00G,C00J,C00F), C006(C00C,C00E,C00D,C10,C6), C2(C4,C8,C11,C9,
 C5), C003(C00B,C00I,C009,C7,C3)
6.c Idealised Me refined as rotating group:
 N0(H00k,H00l,H00m)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cu01 Cu 0.17373(4) 0.50029(3) 0.52447(7) 0.0560(3) Uani 1.000000 1 . . . .
P002 P 0.35270(9) 0.25 0.37668(15) 0.0252(4) Uani 1.000000 2 S TU P -1
C003 C 0.3284(3) 0.25 0.1805(3) 0.0272(12) Uani 1.000000 2 S TU P -1
C004 C 0.4187(5) 0.3223(4) 0.4400(8) 0.027(3) Uani 0.500000 1 . U . -1
N005 N 0.2647(3) 0.5010(2) 0.8350(5) 0.0433(10) Uani 0.500000 1 . . . -1
C006 C 0.2404(2) 0.25 0.4659(4) 0.0330(12) Uani 1.000000 2 S TU P -1
C007 C 0.2324(3) 0.5007(2) 0.7158(5) 0.0495(11) Uani 0.500000 1 . . . -1
C008 C 0.0418(3) 0.5010(3) 0.5069(5) 0.0703(16) Uani 0.500000 1 . . . .
C009 C 0.2656(4) 0.2611(5) -0.1133(4) 0.044(2) Uani 0.500000 1 G U . -1
C00A C 0.3974(4) 0.3547(4) 0.5757(9) 0.037(3) Uani 0.500000 1 G U . -1
C00B C 0.2929(5) 0.19071(12) 0.1075(7) 0.041(3) Uani 0.500000 1 G U . -1
C00C C 0.1821(3) 0.30855(8) 0.4807(8) 0.037(2) Uani 0.500000 1 G U . -1
C00D C 0.0620(2) 0.2337(3) 0.5839(6) 0.045(3) Uani 0.500000 1 G U . -1
C00E C 0.0929(3) 0.3004(2) 0.5396(8) 0.039(2) Uani 0.500000 1 G U . -1
C00F C 0.5000(5) 0.3405(4) 0.3641(7) 0.048(3) Uani 0.500000 1 G U . -1
C00G C 0.5388(4) 0.4234(4) 0.5597(8) 0.041(3) Uani 0.500000 1 G U . -1
C00H C 0.4575(5) 0.4052(4) 0.6355(7) 0.037(2) Uani 0.500000 1 G U . -1
C00I C 0.2615(5) 0.1963(3) -0.0394(7) 0.045(2) Uani 0.500000 1 G U . -1
C00J C 0.5600(4) 0.3911(4) 0.4240(8) 0.053(3) Uani 0.500000 1 G U . -1
N0 N 0.0418(3) 0.5010(3) 0.5069(5) 0.0703(16) Uani 0.500000 1 . . . -1
N1 N 0.2324(3) 0.5007(2) 0.7158(5) 0.0495(11) Uani 0.500000 1 . . . .
C1 C 0.2647(3) 0.5010(2) 0.8350(5) 0.0433(10) Uani 0.500000 1 . . . .
C2 C 0.4222(5) 0.1718(4) 0.4189(8) 0.029(3) Uani 0.500000 1 . U . -1
C3 C 0.3325(5) 0.31484(16) 0.1066(7) 0.043(3) Uani 0.500000 1 G U . -1
C4 C 0.4324(5) 0.1498(5) 0.5666(7) 0.046(3) Uani 0.500000 1 G U . -1
C5 C 0.4806(5) 0.1446(4) 0.3085(6) 0.036(2) Uani 0.500000 1 G U . -1
C6 C 0.2095(3) 0.18332(10) 0.5102(8) 0.041(2) Uani 0.500000 1 G U . -1
C7 C 0.3011(5) 0.3204(4) -0.0403(7) 0.052(3) Uani 0.500000 1 G U . -1
C8 C 0.5010(5) 0.1007(4) 0.6040(6) 0.042(3) Uani 0.500000 1 G U . -1
C9 C 0.5492(5) 0.0955(4) 0.3459(6) 0.045(3) Uani 0.500000 1 G U . -1
C10 C 0.1203(3) 0.1752(3) 0.5692(9) 0.053(3) Uani 0.500000 1 G U . -1
C11 C 0.5594(5) 0.0736(4) 0.4936(7) 0.038(2) Uani 0.500000 1 G U . -1
H3 H 0.3568(5) 0.35536(16) 0.1565(7) 0.051(4) Uiso 0.500000 1 R . . -1
H7 H 0.3039(5) 0.3647(4) -0.0908(7) 0.062(4) Uiso 0.500000 1 R . . -1
H009 H 0.2442(4) 0.2649(5) -0.2137(4) 0.053(3) Uiso 0.500000 1 R . . -1
H00I H 0.2373(5) 0.1557(3) -0.0893(7) 0.054(3) Uiso 0.500000 1 R . . -1
H00B H 0.2901(5) 0.14640(12) 0.1580(7) 0.049(3) Uiso 0.500000 1 R . . -1
H00F H 0.5145(5) 0.3184(4) 0.2714(7) 0.057(4) Uiso 0.500000 1 R . . -1
H00J H 0.6156(4) 0.4035(4) 0.3721(8) 0.064(3) Uiso 0.500000 1 R . . -1
H00G H 0.5798(4) 0.4580(4) 0.6006(8) 0.049(3) Uiso 0.500000 1 R . . -1
H00H H 0.4429(5) 0.4273(4) 0.7283(7) 0.045(3) Uiso 0.500000 1 R . . -1
H00A H 0.3418(4) 0.3423(4) 0.6276(9) 0.045(3) Uiso 0.500000 1 R . . -1
H6 H 0.2493(3) 0.14330(10) 0.5002(8) 0.049(3) Uiso 0.500000 1 R . . -1
H10 H 0.0992(3) 0.1296(3) 0.5994(9) 0.063(3) Uiso 0.500000 1 R . . -1
H00D H 0.0011(2) 0.2282(3) 0.6242(6) 0.054(3) Uiso 0.500000 1 R . . -1
H00E H 0.0531(3) 0.3404(2) 0.5497(8) 0.047(3) Uiso 0.500000 1 R . . -1
H00C H 0.2033(3) 0.35413(8) 0.4504(8) 0.045(3) Uiso 0.500000 1 R . . -1
H5 H 0.4737(5) 0.1596(4) 0.2075(6) 0.043(3) Uiso 0.500000 1 R . . -1
H9 H 0.5891(5) 0.0770(4) 0.2704(6) 0.054(3) Uiso 0.500000 1 R . . -1
H11 H 0.6062(5) 0.0400(4) 0.5192(7) 0.046(3) Uiso 0.500000 1 R . . -1
H8 H 0.5079(5) 0.0857(4) 0.7050(6) 0.050(3) Uiso 0.500000 1 R . . -1
H4 H 0.3925(5) 0.1684(5) 0.6421(7) 0.055(4) Uiso 0.500000 1 R . . -1
H00k H 0.0240(5) 0.538(3) 0.447(9) 0.0843(19) Uiso 0.500000 1 GR . . -1
H00l H 0.0223(6) 0.459(2) 0.466(10) 0.0843(19) Uiso 0.500000 1 GR . . -1
H00m H 0.0158(3) 0.506(5) 0.5992(14) 0.0843(19) Uiso 0.500000 1 GR . . -1


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
Cu01 N005 1.907(4) 4_564 y
Cu01 C007 1.903(5) . y
Cu01 C008 1.896(5) . y
Cu01 N0 1.896(5) . y
Cu01 N1 1.903(5) . y
Cu01 C1 1.907(4) 4_564 y
P002 C003 1.785(3) . ?
P002 C004 1.753(5) . ?
P002 C004 1.753(5) 7_565 ?
P002 C006 1.795(3) . ?
P002 C2 1.819(6) . ?
P002 C2 1.819(6) 7_565 ?
C003 C00B 1.3900 7_565 ?
C003 C00B 1.3900 . ?
C003 C3 1.3900 . ?
C003 C3 1.3900 7_565 ?
C004 C00A 1.3900 . ?
C004 C00F 1.3900 . ?
N005 C007 1.160(6) . ?
N005 N1 1.160(6) . ?
C006 C00C 1.3900 . ?
C006 C00C 1.3900 7_565 ?
C006 C6 1.3900 . ?
C006 C6 1.3900 7_565 ?
C007 C1 1.160(6) . ?
C008 C008 1.203(9) 5_566 ?
C008 H00k 1.259(10) 5_566 ?
C008 H00k 0.9100 . ?
C008 H00l 0.9100 . ?
C008 H00l 1.209(9) 5_566 ?
C008 H00m 1.263(10) 5_566 ?
C008 H00m 0.9100 . ?
C009 C00I 1.3900 . ?
C009 C7 1.3900 . ?
C009 H009 0.9500 . ?
C00A C00H 1.3900 . ?
C00A H00A 0.9500 . ?
C00B C00I 1.3900 . ?
C00B H00B 0.9500 . ?
C00C C00E 1.3900 . ?
C00C H00C 0.9500 . ?
C00D C00E 1.3900 . ?
C00D C10 1.3900 . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00F C00J 1.3900 . ?
C00F H00F 0.9500 . ?
C00G C00H 1.3900 . ?
C00G C00J 1.3900 . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
N0 H00k 0.9100 . ?
N0 H00l 0.9100 . ?
N0 H00m 0.9100 . ?
N1 C1 1.160(6) . ?
C2 C4 1.3900 . ?
C2 C5 1.3900 . ?
C3 C7 1.3900 . ?
C3 H3 0.9500 . ?
C4 C8 1.3900 . ?
C4 H4 0.9500 . ?
C5 C9 1.3900 . ?
C5 H5 0.9500 . ?
C6 C10 1.3900 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C11 1.3900 . ?
C8 H8 0.9500 . ?
C9 C11 1.3900 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 Cu01 N005 126.28(16) . 4_564 y
C008 Cu01 N005 112.77(17) . 4_564 y
C008 Cu01 C007 120.94(17) . . y
N0 Cu01 N005 112.77(17) . 4_564 y
N0 Cu01 C007 120.94(17) . . y
N0 Cu01 C008 0.0 . . y
N1 Cu01 N005 126.28(16) . 4_564 y
N1 Cu01 C007 0.0 . . y
N1 Cu01 C008 120.94(17) . . y
N1 Cu01 N0 120.94(17) . . y
C1 Cu01 N005 0.0 4_564 4_564 y
C1 Cu01 C007 126.28(16) 4_564 . y
C1 Cu01 C008 112.77(17) 4_564 . y
C1 Cu01 N0 112.77(17) 4_564 . y
C1 Cu01 N1 126.28(16) 4_564 . y
C004 P002 C003 114.9(3) 7_565 . ?
C004 P002 C003 114.9(3) . . ?
C004 P002 C004 102.2(6) . 7_565 ?
C006 P002 C003 105.1(2) . . ?
C006 P002 C004 109.9(3) . . ?
C006 P002 C004 109.9(3) . 7_565 ?
C2 P002 C003 108.0(3) . . ?
C2 P002 C003 108.0(3) 7_565 . ?
C2 P002 C004 105.6(2) . . ?
C2 P002 C004 105.6(2) 7_565 7_565 ?
C2 P002 C004 6.9(5) . 7_565 ?
C2 P002 C004 6.9(5) 7_565 . ?
C2 P002 C006 113.5(3) 7_565 . ?
C2 P002 C006 113.5(3) . . ?
C2 P002 C2 108.4(6) 7_565 . ?
C00B C003 P002 122.1 . . ?
C00B C003 P002 122.1 7_565 . ?
C00B C003 C00B 107.0(3) 7_565 . ?
C3 C003 P002 117.2 . . ?
C3 C003 P002 117.2 7_565 . ?
C3 C003 C00B 120.0 7_565 7_565 ?
C3 C003 C00B 23.9 . 7_565 ?
C3 C003 C00B 120.0 . . ?
C3 C003 C00B 23.9 7_565 . ?
C3 C003 C3 123.1(5) . 7_565 ?
C00A C004 P002 120.3 . 7_565 ?
C00F C004 P002 119.1 . 7_565 ?
C00F C004 C00A 120.0 . . ?
C007 N005 Cu01 175.9(4) . 4_565 ?
N1 N005 Cu01 175.9(4) . 4_565 ?
N1 N005 C007 0.0 . . ?
C00C C006 P002 125.4 7_565 . ?
C00C C006 P002 125.4 . . ?
C00C C006 C00C 105.1(2) . 7_565 ?
C6 C006 P002 114.3 7_565 . ?
C6 C006 P002 114.3 . . ?
C6 C006 C00C 120.0 . . ?
C6 C006 C00C 20.6 . 7_565 ?
C6 C006 C00C 120.0 7_565 7_565 ?
C6 C006 C00C 20.6 7_565 . ?
C6 C006 C6 129.5(4) 7_565 . ?
N005 C007 Cu01 177.3(3) . . ?
C1 C007 Cu01 177.3(3) . . ?
C1 C007 N005 0.0 . . ?
C008 C008 Cu01 177.6(7) 5_566 . ?
H00k C008 Cu01 109.47(15) . . ?
H00k C008 Cu01 135.6(5) 5_566 . ?
H00l C008 Cu01 138.1(6) 5_566 . ?
H00l C008 Cu01 109.47(16) . . ?
H00l C008 H00k 53.3(5) . 5_566 ?
H00l C008 H00k 74.0(5) 5_566 5_566 ?
H00l C008 H00k 109.47122(8) . . ?
H00l C008 H00k 55.5(5) 5_566 . ?
H00m C008 Cu01 109.47(13) . . ?
H00m C008 Cu01 135.4(5) 5_566 . ?
H00m C008 H00k 72.2(5) 5_566 5_566 ?
H00m C008 H00k 57.5(5) . 5_566 ?
H00m C008 H00k 57.2(5) 5_566 . ?
H00m C008 H00k 109.5 . . ?
H00m C008 H00l 109.47122(4) . . ?
H00m C008 H00l 73.9(5) 5_566 5_566 ?
H00m C008 H00l 55.9(5) . 5_566 ?
H00m C008 H00l 53.5(5) 5_566 . ?
C7 C009 C00I 120.0 . . ?
H009 C009 C00I 120.00(18) . . ?
H009 C009 C7 120.00(18) . . ?
C00H C00A C004 120.0 . . ?
H00A C00A C004 120.00(19) . . ?
H00A C00A C00H 120.00(19) . . ?
C00I C00B C003 120.0 . . ?
H00B C00B C003 120.00(18) . . ?
H00B C00B C00I 120.00(18) . . ?
C00E C00C C006 120.0 . 7_565 ?
H00C C00C C006 120.00(12) . 7_565 ?
H00C C00C C00E 120.00(12) . . ?
C10 C00D C00E 120.0 . . ?
H00D C00D C00E 120.00(12) . . ?
H00D C00D C10 120.00(12) . . ?
C00D C00E C00C 120.0 . . ?
H00E C00E C00C 120.00(12) . . ?
H00E C00E C00D 120.00(12) . . ?
C00J C00F C004 120.0 . . ?
H00F C00F C004 120.00(19) . . ?
H00F C00F C00J 120.00(19) . . ?
C00J C00G C00H 120.0 . . ?
H00G C00G C00H 120.00(19) . . ?
H00G C00G C00J 120.00(19) . . ?
C00G C00H C00A 120.0 . . ?
H00H C00H C00A 120.00(19) . . ?
H00H C00H C00G 120.00(19) . . ?
C00B C00I C009 120.0 . . ?
H00I C00I C009 120.00(18) . . ?
H00I C00I C00B 120.00(18) . . ?
C00G C00J C00F 120.0 . . ?
H00J C00J C00F 120.00(19) . . ?
H00J C00J C00G 120.00(19) . . ?
H00k N0 Cu01 109.5 . . ?
H00l N0 Cu01 109.5 . . ?
H00l N0 H00k 109.5 . . ?
H00m N0 Cu01 109.5 . . ?
H00m N0 H00k 109.5 . . ?
H00m N0 H00l 109.5 . . ?
N005 N1 Cu01 177.3(3) . . ?
C1 N1 Cu01 177.3(3) . . ?
C1 N1 N005 0.0 . . ?
C007 C1 Cu01 175.9(4) . 4_565 ?
N1 C1 Cu01 175.9(4) . 4_565 ?
N1 C1 C007 0.0 . . ?
C4 C2 P002 119.7 . . ?
C5 C2 P002 118.8 . . ?
C5 C2 C4 120.0 . . ?
C7 C3 C003 120.0 . 7_565 ?
H3 C3 C003 120.00(18) . 7_565 ?
H3 C3 C7 120.00(18) . . ?
C8 C4 C2 120.0 . . ?
H4 C4 C2 120.00(19) . . ?
H4 C4 C8 120.00(19) . . ?
C9 C5 C2 120.0 . . ?
H5 C5 C2 120.00(19) . . ?
H5 C5 C9 120.00(19) . . ?
C10 C6 C006 120.0 . . ?
H6 C6 C006 120.00(12) . . ?
H6 C6 C10 120.00(12) . . ?
C3 C7 C009 120.0 . . ?
H7 C7 C009 120.00(18) . . ?
H7 C7 C3 120.00(18) . . ?
C11 C8 C4 120.0 . . ?
H8 C8 C4 120.00(19) . . ?
H8 C8 C11 120.00(19) . . ?
C11 C9 C5 120.0 . . ?
H9 C9 C5 120.00(19) . . ?
H9 C9 C11 120.00(19) . . ?
C6 C10 C00D 120.0 . . ?
H10 C10 C00D 120.00(12) . . ?
H10 C10 C6 120.00(12) . . ?
C9 C11 C8 120.0 . . ?
H11 C11 C8 120.00(19) . . ?
H11 C11 C9 120.00(19) . . ?
N0 H00k C008 0.000000854(16) . . ?
N0 H00k C008 65.1(4) . 5_566 ?
N0 H00l C008 0.0 . . ?
N0 H00l C008 67.5(5) . 5_566 ?
N0 H00m C008 0.0 . . ?
N0 H00m C008 64.9(4) . 5_566 ?

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
P002 C003 C00B C00I 169.99(14) . . . . ?
P002 C003 C00B C00I -169.99(14) . . 7_565 7_565 ?
P002 C003 C3 C7 -170.47(15) . . . . ?
P002 C003 C3 C7 170.47(15) . . 7_565 7_565 ?
P002 C004 C00A C00H 170.9(2) . . . . ?
P002 C004 C00A C00H 170.9(2) 7_565 . . . ?
P002 C004 C00F C00J -171.04(19) 7_565 . . . ?
P002 C004 C00F C00J -171.04(19) . . . . ?
P002 C006 C00C C00E 173.94(14) . . . . ?
P002 C006 C00C C00E -173.94(14) . . 7_565 7_565 ?
P002 C006 C6 C10 -174.58(15) . . . . ?
P002 C006 C6 C10 174.58(15) . . 7_565 7_565 ?
P002 C2 C4 C8 -165.58(19) 7_565 . . . ?
P002 C2 C4 C8 -165.58(19) . . . . ?
P002 C2 C5 C9 165.71(19) 7_565 . . . ?
P002 C2 C5 C9 165.71(19) . . . . ?
C003 C00B C00I C009 0.0(7) 7_565 . . . ?
C003 C00B C00I C009 0.0(7) . . . . ?
C003 C3 C7 C009 0.0(7) 7_565 . . . ?
C003 C3 C7 C009 0.0(7) . . . . ?
C004 C00A C00H C00G 0.0(7) . . . . ?
C004 C00F C00J C00G -0.0(6) . . . . ?
C006 C00C C00E C00D -0.0(7) 7_565 . . . ?
C006 C00C C00E C00D -0.0(7) . . . . ?
C006 C6 C10 C00D 0.0(6) . . . . ?
C006 C6 C10 C00D 0.0(6) 7_565 . . . ?
C00A C00H C00G C00J 0.0(6) . . . . ?
C00C C00E C00D C10 0.0(6) . . . . ?
C00F C00J C00G C00H 0.0(7) . . . . ?
C2 C4 C8 C11 -0.0(7) . . . . ?
C2 C5 C9 C11 0.0(6) . . . . ?
C4 C8 C11 C9 0.0(6) . . . . ?
C5 C9 C11 C8 -0.0(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
P002 C003 0.004000 0.001657 -0.001689 0.001009
P002 C004 0.004000 -0.000889 0.000349 -0.001066
P002 C006 0.004000 -0.000413 -0.000931 -0.002341
P002 C00A 0.004000 0.002870 0.004816 -0.003345
P002 C00B 0.004000 -0.004711 0.005561 -0.004420
P002 C00C 0.004000 0.001771 -0.021926 0.000970
P002 C00F 0.004000 0.005485 -0.006368 -0.005062
P002 C2 0.004000 -0.003132 -0.000868 -0.000469
P002 C3 0.004000 -0.001749 0.002805 -0.002778
P002 C4 0.004000 0.001322 0.001158 -0.002846
P002 C5 0.004000 0.000102 -0.003452 -0.007159
P002 C6 0.004000 -0.017124 -0.008279 -0.002365
C003 C004 0.004000 0.004911 0.006321 -0.000754
C003 C006 0.004000 0.001476 0.001647 -0.003520
C003 C00B 0.004000 -0.001578 0.003330 0.001550
C003 C00I 0.004000 -0.006092 -0.001156 -0.000954
C003 C2 0.004000 0.005158 -0.002270 0.000698
C003 C3 0.004000 -0.005484 0.001313 -0.002152
C003 C7 0.004000 -0.001165 0.003120 -0.003775
C004 C006 0.004000 -0.011059 0.004540 -0.001219
C004 C00A 0.004000 0.001128 0.002171 -0.001445
C004 C00F 0.004000 0.000717 -0.002538 -0.000203
C004 C00H 0.004000 -0.000319 0.003639 -0.002262
C004 C00J 0.004000 0.009502 -0.003461 0.003074
C004 C2 0.004000 -0.003771 -0.002534 -0.003119
C006 C00C 0.004000 -0.015655 0.004902 0.004252
C006 C00E 0.004000 0.002561 -0.017174 0.007226
C006 C2 0.004000 0.012500 0.004068 0.001569
C006 C6 0.004000 -0.008137 -0.007973 -0.003725
C006 C10 0.004000 -0.009513 -0.010073 -0.000800
C009 C00B 0.004000 0.006529 -0.007591 -0.000127
C009 C00I 0.004000 0.002177 -0.003701 -0.002178
C009 C3 0.004000 -0.005627 0.004652 0.001888
C009 C7 0.004000 -0.002611 0.004206 0.000496
C00A C00F 0.004000 0.000746 -0.005753 0.000113
C00A C00G 0.004000 0.003105 -0.002258 0.002867
C00A C00H 0.004000 0.002335 -0.000743 -0.000769
C00B C00I 0.004000 0.001127 0.002199 0.004542
C00B C3 0.004000 -0.007595 0.001491 -0.005396
C00C C00D 0.004000 -0.001966 -0.002607 -0.001360
C00C C00E 0.004000 -0.001629 -0.006636 0.001956
C00C C6 0.004000 -0.005463 -0.016447 -0.007733
C00D C00E 0.004000 0.000063 0.000137 -0.003043
C00D C6 0.004000 0.003389 -0.006957 0.005607
C00D C10 0.004000 0.002876 -0.000471 0.001477
C00E C10 0.004000 -0.003276 -0.009227 -0.001018
C00F C00G 0.004000 0.000983 0.005395 -0.001023
C00F C00J 0.004000 0.005967 0.002131 0.000398
C00G C00H 0.004000 -0.005378 0.002711 -0.002805
C00G C00J 0.004000 0.003952 -0.003517 -0.001790
C00H C00J 0.004000 0.000556 -0.010075 0.000166
C00I C7 0.004000 -0.004072 0.007430 0.001983
C2 C4 0.004000 -0.000275 0.002373 -0.001559
C2 C5 0.004000 -0.000735 -0.001197 0.001871
C2 C8 0.004000 0.001818 0.003108 -0.001725
C2 C9 0.004000 -0.000895 -0.008813 -0.003891
C3 C7 0.004000 -0.001678 -0.001278 -0.001296
C4 C5 0.004000 0.004454 -0.004728 0.002204
C4 C8 0.004000 -0.003319 0.004365 0.001362
C4 C11 0.004000 0.001831 -0.009926 -0.002124
C5 C9 0.004000 -0.001027 0.005412 -0.000033
C5 C11 0.004000 0.004540 0.002019 0.001007
C6 C10 0.004000 -0.000639 0.001567 -0.004536
C8 C9 0.004000 0.006863 -0.006046 -0.002824
C8 C11 0.004000 0.001633 -0.003725 0.000127
C9 C11 0.004000 0.002739 0.001084 0.004085

####################################################################### 
# 
# 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_pph4cu_350k
_database_code_depnum_ccdc_archive 'CCDC 2165056'
loop_
_audit_author_name
_audit_author_address
'Ohtani Ryo'
;Kyushu university
Japan
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-25
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.04.21 svn.rca3783a0 for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C3 Cu2 N3, 0.5(C48 H40 P2)'
_chemical_formula_sum            'C27 H20 Cu2 N3 P'
_chemical_formula_weight         544.545
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z-1/2
7 x,-y-1/2,z
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      62
_cell_length_a                   14.3334(8)
_cell_length_b                   19.0929(11)
_cell_length_c                   8.9152(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2439.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2928
_cell_measurement_temperature    350.0
_cell_measurement_theta_max      23.20
_cell_measurement_theta_min      2.52
_exptl_absorpt_coefficient_mu    1.828
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6270
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1437 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.8417.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             1107.826
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0340
1.00 0.00 0.00 0.0120
0.00 0.00 1.00 0.0330
0.00 0.00 -1.00 0.0730
0.00 1.00 1.00 0.0320
0.00 -1.00 -1.00 0.0770
1.00 -1.00 1.00 0.0200
-1.00 1.00 -1.00 0.0460
-1.00 -1.00 -1.00 0.0490
1.00 1.00 1.00 0.0200
-1.00 -1.00 1.00 0.0450
1.00 1.00 -1.00 0.0500

_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.069
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17344
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9995
_diffrn_reflns_theta_full        23.3094
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         2.13
_diffrn_ambient_temperature      357.00
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1264
_reflns_number_total             1821
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'APEX3 (Bruker AXS, 2019)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.4641
_refine_diff_density_min         -0.4237
_refine_diff_density_rms         0.0855
_refine_ls_d_res_high            0.8981
_refine_ls_d_res_low             9.5465
_refine_ls_goodness_of_fit_ref   1.0850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1821
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.0241
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+1.7407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1147
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{C006, N1}
{N007, C0}
{C008, N2}
3. Uiso/Uaniso restraints and constraints
Uanis(C006) = Uanis(N1)
Uanis(C008) = Uanis(N2)
Uanis(N007) = Uanis(C0)
4. Rigid body (RIGU) restrains
 P, C003, C004, C005, C1, C00B, C2, C00A, C00G, C009, C5, C3, C4, C00I, C6,
 C00F, C00J, C00C, C9, C7, C8, C00E, C00H, C00D, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C006(0.5) N007(0.5) C008(0.5) C0(0.5) N1(0.5) N2(0.5) C004(0.5)
 C1(0.5) C00B(0.5) C2(0.5) C00A(0.5) C00G(0.5) C009(0.5) C5(0.5) C3(0.5)
 C4(0.5) C00I(0.5) C6(0.5) C00F(0.5) C00J(0.5) C00C(0.5) C9(0.5) C7(0.5)
 C8(0.5) C00E(0.5) C00H(0.5) C00D(0.5) C10(0.5) H2(0.5) H6(0.5) H00E(0.5)
 H00I(0.5) H00B(0.5) H00G(0.5) H00J(0.5) H00H(0.5) H00F(0.5) H00A(0.5) H5(0.5)
 H9(0.5) H00D(0.5) H00C(0.5) H009(0.5) H4(0.5) H8(0.5) H10(0.5) H7(0.5) H3(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C00E(H00E), C00I(H00I), C00B(H00B), C00G(H00G), C00J(H00J),
 C00H(H00H), C00F(H00F), C00A(H00A), C5(H5), C9(H9), C00D(H00D), C00C(H00C),
 C009(H009), C4(H4), C8(H8), C10(H10), C7(H7), C3(H3)
6.b Fitted hexagon refined as free rotating group:
 C005(C009,C00C,C00D,C9,C5), C004(C00A,C00F,C00H,C00J,C00G), C003(C00B,C00I,
 C00E,C6,C2), C1(C3,C7,C10,C8,C4)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cu01 Cu 0.17338(4) 0.49989(3) 0.47883(6) 0.0709(3) Uani 1.000000 1 . . . .
P P 0.35280(9) 0.75 0.62188(14) 0.0431(4) Uani 1.000000 2 S TU P -2
C003 C 0.3284(3) 0.75 0.8178(3) 0.0464(12) Uani 1.000000 2 S TU P -2
C004 C 0.4195(7) 0.8217(6) 0.5605(11) 0.045(3) Uani 0.500000 1 . U . -2
C005 C 0.2409(2) 0.75 0.5331(4) 0.0462(12) Uani 1.000000 2 S TU P -2
C006 C 0.2645(3) 0.4988(2) 0.1689(5) 0.0646(11) Uani 0.500000 1 . . . .
N007 N 0.2324(3) 0.4997(2) 0.2871(5) 0.0694(11) Uani 0.500000 1 . . . .
C008 C 0.0395(3) 0.4996(3) 0.4942(4) 0.0805(14) Uani 0.500000 1 . . . .
C009 C 0.1850(3) 0.69112(10) 0.5148(11) 0.054(2) Uani 0.500000 1 G U . -2
C00A C 0.3997(6) 0.8515(6) 0.4217(11) 0.065(3) Uani 0.500000 1 G U . -2
C00B C 0.3277(7) 0.81488(18) 0.8885(8) 0.064(3) Uani 0.500000 1 G U . -2
C00C C 0.0954(3) 0.6980(3) 0.4569(10) 0.056(2) Uani 0.500000 1 G U . -2
C00D C 0.0617(2) 0.7637(4) 0.4174(6) 0.066(3) Uani 0.500000 1 G U . -2
C00E C 0.2620(4) 0.7619(5) 1.1097(4) 0.068(3) Uani 0.500000 1 G U . -2
C00F C 0.4582(6) 0.9026(5) 0.3629(9) 0.064(3) Uani 0.500000 1 G U . -2
C00G C 0.4977(7) 0.8431(5) 0.6404(8) 0.073(4) Uani 0.500000 1 G U . -2
C00H C 0.5365(5) 0.9240(4) 0.4428(9) 0.066(3) Uani 0.500000 1 G U . -2
C00I C 0.2945(7) 0.8208(4) 1.0345(9) 0.078(3) Uani 0.500000 1 G U . -2
C00J C 0.5562(6) 0.8943(5) 0.5815(9) 0.082(4) Uani 0.500000 1 G U . -2
C0 C 0.2324(3) 0.4997(2) 0.2871(5) 0.0694(11) Uani 0.500000 1 . . . 1
N1 N 0.2645(3) 0.4988(2) 0.1689(5) 0.0646(11) Uani 0.500000 1 . . . 1
N2 N 0.0395(3) 0.4996(3) 0.4942(4) 0.0805(14) Uani 0.500000 1 . . . 1
C1 C 0.4202(7) 0.6725(6) 0.5778(11) 0.048(3) Uani 0.500000 1 . U . -2
C2 C 0.2959(7) 0.69108(13) 0.8930(8) 0.063(3) Uani 0.500000 1 G U . -2
C3 C 0.4279(7) 0.6482(6) 0.4314(10) 0.062(3) Uani 0.500000 1 G U . -2
C4 C 0.4810(8) 0.6482(6) 0.6876(7) 0.067(3) Uani 0.500000 1 G U . -2
C5 C 0.2072(3) 0.81572(12) 0.4936(11) 0.065(3) Uani 0.500000 1 G U . -2
C6 C 0.2627(7) 0.6970(4) 1.0390(8) 0.068(3) Uani 0.500000 1 G U . -2
C7 C 0.4963(7) 0.5995(5) 0.3948(7) 0.062(3) Uani 0.500000 1 G U . -2
C8 C 0.5494(7) 0.5995(5) 0.6510(7) 0.083(4) Uani 0.500000 1 G U . -2
C9 C 0.1176(3) 0.8226(3) 0.4358(12) 0.080(3) Uani 0.500000 1 G U . -2
C10 C 0.5570(6) 0.5752(4) 0.5046(8) 0.062(3) Uani 0.500000 1 G U . -2
H2 H 0.2963(7) 0.64768(13) 0.8457(8) 0.076(4) Uiso 0.500000 1 R . . -2
H6 H 0.2409(7) 0.6576(4) 1.0893(8) 0.081(3) Uiso 0.500000 1 R . . -2
H00E H 0.2399(4) 0.7659(5) 1.2074(4) 0.082(3) Uiso 0.500000 1 R . . -2
H00I H 0.2941(7) 0.8642(4) 1.0818(9) 0.093(4) Uiso 0.500000 1 R . . -2
H00B H 0.3494(7) 0.85429(18) 0.8382(8) 0.077(4) Uiso 0.500000 1 R . . -2
H00G H 0.5109(7) 0.8232(5) 0.7332(8) 0.087(4) Uiso 0.500000 1 R . . -2
H00J H 0.6086(6) 0.9086(5) 0.6350(9) 0.099(4) Uiso 0.500000 1 R . . -2
H00H H 0.5756(5) 0.9583(4) 0.4035(9) 0.079(4) Uiso 0.500000 1 R . . -2
H00F H 0.4450(6) 0.9225(5) 0.2701(9) 0.077(4) Uiso 0.500000 1 R . . -2
H00A H 0.3474(6) 0.8371(6) 0.3683(11) 0.078(4) Uiso 0.500000 1 R . . -2
H5 H 0.2446(3) 0.85512(12) 0.5059(11) 0.078(4) Uiso 0.500000 1 R . . -2
H9 H 0.0950(3) 0.8665(3) 0.4094(12) 0.095(4) Uiso 0.500000 1 R . . -2
H00D H 0.0018(2) 0.7683(4) 0.3788(6) 0.079(3) Uiso 0.500000 1 R . . -2
H00C H 0.0580(3) 0.6586(3) 0.4446(10) 0.067(3) Uiso 0.500000 1 R . . -2
H009 H 0.2076(3) 0.64714(10) 0.5412(11) 0.065(3) Uiso 0.500000 1 R . . -2
H4 H 0.4759(8) 0.6645(6) 0.7855(7) 0.080(4) Uiso 0.500000 1 R . . -2
H8 H 0.5900(7) 0.5833(5) 0.7244(7) 0.100(5) Uiso 0.500000 1 R . . -2
H10 H 0.6028(6) 0.5426(4) 0.4801(8) 0.075(3) Uiso 0.500000 1 R . . -2
H7 H 0.5014(7) 0.5832(5) 0.2968(7) 0.075(4) Uiso 0.500000 1 R . . -2
H3 H 0.3872(7) 0.6644(6) 0.3579(10) 0.074(4) Uiso 0.500000 1 R . . -2


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
Cu01 C006 1.915(4) 4_565 ?
Cu01 N007 1.907(4) . ?
Cu01 C008 1.923(4) . ?
Cu01 C0 1.907(4) . ?
Cu01 N1 1.915(4) 4_565 ?
Cu01 N2 1.923(4) . ?
P C003 1.781(3) . ?
P C004 1.757(6) . ?
P C004 1.757(6) 7_575 ?
P C005 1.789(3) . ?
P C1 1.810(7) . ?
P C1 1.810(7) 7_575 ?
C003 C00B 1.3900 7_575 ?
C003 C00B 1.3900 . ?
C003 C2 1.3900 7_575 ?
C003 C2 1.3900 . ?
C004 C00A 1.3900 . ?
C004 C00G 1.3900 . ?
C005 C009 1.3900 . ?
C005 C009 1.3900 7_575 ?
C005 C5 1.3900 7_575 ?
C005 C5 1.3900 . ?
C006 N007 1.150(5) . ?
C006 C0 1.150(5) . ?
N007 N1 1.150(5) . ?
C008 C008 1.138(8) 5_566 ?
C009 C00C 1.3900 . ?
C009 H009 0.9300 . ?
C00A C00F 1.3900 . ?
C00A H00A 0.9300 . ?
C00B C00I 1.3900 . ?
C00B H00B 0.9300 . ?
C00C C00D 1.3900 . ?
C00C H00C 0.9300 . ?
C00D C9 1.3900 . ?
C00D H00D 0.9300 . ?
C00E C00I 1.3900 . ?
C00E C6 1.3900 . ?
C00E H00E 0.9300 . ?
C00F C00H 1.3900 . ?
C00F H00F 0.9300 . ?
C00G C00J 1.3900 . ?
C00G H00G 0.9300 . ?
C00H C00J 1.3900 . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C0 N1 1.150(5) . ?
N2 N2 1.138(8) 5_566 ?
C1 C3 1.3900 . ?
C1 C4 1.3900 . ?
C2 C6 1.3900 . ?
C2 H2 0.9300 . ?
C3 C7 1.3900 . ?
C3 H3 0.9300 . ?
C4 C8 1.3900 . ?
C4 H4 0.9300 . ?
C5 C9 1.3900 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C10 1.3900 . ?
C7 H7 0.9300 . ?
C8 C10 1.3900 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 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
N007 Cu01 C006 125.94(17) . 4_565 ?
C008 Cu01 C006 113.64(16) . 4_565 ?
C008 Cu01 N007 120.42(16) . . ?
C0 Cu01 C006 125.94(17) . 4_565 ?
C0 Cu01 N007 0.0 . . ?
C0 Cu01 C008 120.42(16) . . ?
N1 Cu01 C006 0.0 4_565 4_565 ?
N1 Cu01 N007 125.94(17) 4_565 . ?
N1 Cu01 C008 113.64(16) 4_565 . ?
N1 Cu01 C0 125.94(17) 4_565 . ?
N2 Cu01 C006 113.64(16) . 4_565 ?
N2 Cu01 N007 120.42(16) . . ?
N2 Cu01 C008 0.0 . . ?
N2 Cu01 C0 120.42(16) . . ?
N2 Cu01 N1 113.64(16) . 4_565 ?
C004 P C003 114.4(4) 7_575 . ?
C004 P C003 114.4(4) . . ?
C004 P C004 102.4(9) 7_575 . ?
C005 P C003 104.9(2) . . ?
C005 P C004 110.5(4) . 7_575 ?
C005 P C004 110.5(4) . . ?
C1 P C003 108.5(3) . . ?
C1 P C003 108.5(3) 7_575 . ?
C1 P C004 5.9(7) . 7_575 ?
C1 P C004 5.9(7) 7_575 . ?
C1 P C004 106.2(2) . . ?
C1 P C004 106.2(2) 7_575 7_575 ?
C1 P C005 112.5(4) 7_575 . ?
C1 P C005 112.5(4) . . ?
C1 P C1 109.6(8) . 7_575 ?
C00B C003 P 116.5 . . ?
C00B C003 P 116.5 7_575 . ?
C00B C003 C00B 126.0(6) 7_575 . ?
C2 C003 P 122.6 7_575 . ?
C2 C003 P 122.6 . . ?
C2 C003 C00B 120.0 7_575 7_575 ?
C2 C003 C00B 19.6 . 7_575 ?
C2 C003 C00B 19.6 7_575 . ?
C2 C003 C00B 120.0 . . ?
C2 C003 C2 108.0(4) . 7_575 ?
C00A C004 P 119.0 . . ?
C00G C004 P 120.5 . . ?
C00G C004 C00A 120.0 . . ?
C009 C005 P 124.7 7_575 . ?
C009 C005 P 124.7 . . ?
C009 C005 C009 108.0(3) . 7_575 ?
C5 C005 P 115.1 7_575 . ?
C5 C005 P 115.1 . . ?
C5 C005 C009 16.2 7_575 . ?
C5 C005 C009 120.0 . . ?
C5 C005 C009 120.0 7_575 7_575 ?
C5 C005 C009 16.2 . 7_575 ?
C5 C005 C5 129.0(5) 7_575 . ?
N007 C006 Cu01 175.5(4) . 4_564 ?
C0 C006 Cu01 175.5(4) . 4_564 ?
C0 C006 N007 0.0 . . ?
C006 N007 Cu01 177.2(4) . . ?
N1 N007 Cu01 177.2(4) . . ?
N1 N007 C006 0.0 . . ?
C008 C008 Cu01 178.5(6) 5_566 . ?
C00C C009 C005 120.0 . 7_575 ?
H009 C009 C005 120.00(15) . 7_575 ?
H009 C009 C00C 120.00(15) . . ?
C00F C00A C004 120.0 . . ?
H00A C00A C004 120.0(2) . . ?
H00A C00A C00F 120.0(2) . . ?
C00I C00B C003 120.0 . . ?
H00B C00B C003 120.0(2) . . ?
H00B C00B C00I 120.0(2) . . ?
C00D C00C C009 120.0 . . ?
H00C C00C C009 120.00(15) . . ?
H00C C00C C00D 120.00(15) . . ?
C9 C00D C00C 120.0 . . ?
H00D C00D C00C 120.00(15) . . ?
H00D C00D C9 120.00(15) . . ?
C6 C00E C00I 120.0 . . ?
H00E C00E C00I 120.0(2) . . ?
H00E C00E C6 120.0(2) . . ?
C00H C00F C00A 120.0 . . ?
H00F C00F C00A 120.0(2) . . ?
H00F C00F C00H 120.0(2) . . ?
C00J C00G C004 120.0 . . ?
H00G C00G C004 120.0(2) . . ?
H00G C00G C00J 120.0(2) . . ?
C00J C00H C00F 120.0 . . ?
H00H C00H C00F 120.0(2) . . ?
H00H C00H C00J 120.0(2) . . ?
C00E C00I C00B 120.0 . . ?
H00I C00I C00B 120.0(2) . . ?
H00I C00I C00E 120.0(2) . . ?
C00H C00J C00G 120.0 . . ?
H00J C00J C00G 120.0(2) . . ?
H00J C00J C00H 120.0(2) . . ?
C006 C0 Cu01 177.2(4) . . ?
N1 C0 Cu01 177.2(4) . . ?
N1 C0 C006 0.0 . . ?
N007 N1 Cu01 175.5(4) . 4_564 ?
C0 N1 Cu01 175.5(4) . 4_564 ?
C0 N1 N007 0.0 . . ?
N2 N2 Cu01 178.5(6) 5_566 . ?
C3 C1 P 121.3 . 7_575 ?
C4 C1 P 117.0 . 7_575 ?
C4 C1 C3 120.0 . . ?
C6 C2 C003 120.0 . 7_575 ?
H2 C2 C003 120.0(2) . 7_575 ?
H2 C2 C6 120.0(2) . . ?
C7 C3 C1 120.0 . . ?
H3 C3 C1 120.0(2) . . ?
H3 C3 C7 120.0(2) . . ?
C8 C4 C1 120.0 . . ?
H4 C4 C1 120.0(2) . . ?
H4 C4 C8 120.0(2) . . ?
C9 C5 C005 120.0 . . ?
H5 C5 C005 120.00(15) . . ?
H5 C5 C9 120.00(15) . . ?
C2 C6 C00E 120.0 . . ?
H6 C6 C00E 120.0(2) . . ?
H6 C6 C2 120.0(2) . . ?
C10 C7 C3 120.0 . . ?
H7 C7 C3 120.0(2) . . ?
H7 C7 C10 120.0(2) . . ?
C10 C8 C4 120.0 . . ?
H8 C8 C4 120.0(2) . . ?
H8 C8 C10 120.0(2) . . ?
C5 C9 C00D 120.0 . . ?
H9 C9 C00D 120.00(15) . . ?
H9 C9 C5 120.00(15) . . ?
C8 C10 C7 120.0 . . ?
H10 C10 C7 120.0(2) . . ?
H10 C10 C8 120.0(2) . . ?

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
P C003 C00B C00I 169.49(16) . . . . ?
P C003 C00B C00I -169.49(16) . . 7_575 7_575 ?
P C003 C2 C6 -168.82(14) . . . . ?
P C003 C2 C6 168.82(14) . . 7_575 7_575 ?
P C004 C00A C00F -172.4(3) 7_575 . . . ?
P C004 C00A C00F -172.4(3) . . . . ?
P C004 C00G C00J 172.3(3) . . . . ?
P C004 C00G C00J 172.3(3) 7_575 . . . ?
P C005 C009 C00C 173.90(15) . . . . ?
P C005 C009 C00C -173.90(15) . . 7_575 7_575 ?
P C005 C5 C9 -174.47(16) . . . . ?
P C005 C5 C9 174.47(16) . . 7_575 7_575 ?
P C1 C3 C7 164.9(3) . . . . ?
P C1 C3 C7 164.9(3) 7_575 . . . ?
P C1 C4 C8 -165.5(3) . . . . ?
P C1 C4 C8 -165.5(3) 7_575 . . . ?
C003 C00B C00I C00E 0.0(11) . . . . ?
C003 C00B C00I C00E 0.0(11) 7_575 . . . ?
C003 C2 C6 C00E -0.0(11) 7_575 . . . ?
C003 C2 C6 C00E -0.0(11) . . . . ?
C004 C00A C00F C00H 0.0(9) . . . . ?
C004 C00G C00J C00H -0.0(8) . . . . ?
C005 C009 C00C C00D -0.0(10) 7_575 . . . ?
C005 C009 C00C C00D -0.0(10) . . . . ?
C005 C5 C9 C00D 0.0(9) . . . . ?
C005 C5 C9 C00D 0.0(9) 7_575 . . . ?
C009 C00C C00D C9 -0.0(9) . . . . ?
C00A C00F C00H C00J 0.0(8) . . . . ?
C00B C00I C00E C6 0.0(11) . . . . ?
C00C C00D C9 C5 -0.0(3) . . . . ?
C00F C00H C00J C00G 0.0(8) . . . . ?
C1 C3 C7 C10 0.0(8) . . . . ?
C1 C4 C8 C10 -0.0(8) . . . . ?
C3 C7 C10 C8 -0.0(8) . . . . ?
C4 C8 C10 C7 0.0(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
P C003 0.004000 0.000102 0.000104 -0.002757
P C004 0.004000 -0.000417 -0.002702 0.000152
P C005 0.004000 -0.000958 0.002166 -0.000994
P C009 0.004000 -0.009709 0.012331 -0.002712
P C00A 0.004000 0.009356 -0.005402 -0.006325
P C00B 0.004000 -0.000673 -0.002007 -0.008053
P C00G 0.004000 0.010049 0.005514 -0.005297
P C1 0.004000 -0.000903 0.002407 0.002026
P C2 0.004000 -0.007861 -0.004754 -0.007764
P C3 0.004000 0.007949 -0.004172 -0.002478
P C4 0.004000 0.003732 0.007352 -0.005865
P C5 0.004000 -0.005318 0.012526 -0.005430
C003 C004 0.004000 0.003520 -0.005756 -0.000359
C003 C005 0.004000 0.002024 -0.002257 0.000010
C003 C00B 0.004000 -0.002743 -0.001054 -0.004471
C003 C00I 0.004000 0.001322 -0.000435 -0.007863
C003 C1 0.004000 0.005918 0.002174 0.001037
C003 C2 0.004000 -0.002253 -0.004033 -0.001531
C003 C6 0.004000 -0.002330 0.000615 -0.001130
C004 C005 0.004000 -0.007792 -0.003024 0.000918
C004 C00A 0.004000 0.001259 -0.000920 -0.002568
C004 C00F 0.004000 0.004680 -0.005292 -0.005593
C004 C00G 0.004000 0.003268 0.000117 0.000412
C004 C00J 0.004000 0.015333 0.005252 0.000826
C004 C1 0.004000 0.000053 0.006538 -0.000932
C005 C009 0.004000 -0.003807 0.007444 -0.000057
C005 C00C 0.004000 -0.006378 0.009906 0.004390
C005 C1 0.004000 0.010721 -0.003136 -0.001141
C005 C5 0.004000 -0.008046 -0.003187 -0.005071
C005 C9 0.004000 -0.007604 0.002815 -0.004391
C009 C00C 0.004000 -0.001942 0.005672 0.003871
C009 C00D 0.004000 -0.004461 0.000473 0.001226
C009 C5 0.004000 -0.004643 -0.008376 -0.006229
C00A C00F 0.004000 0.003918 -0.000187 -0.000621
C00A C00G 0.004000 -0.003565 0.001893 0.002298
C00A C00H 0.004000 0.002286 0.002460 0.002123
C00B C00E 0.004000 -0.000006 0.007129 0.002337
C00B C00I 0.004000 -0.000192 -0.000858 -0.002407
C00B C2 0.004000 -0.008461 -0.003242 0.006463
C00C C00D 0.004000 -0.001082 -0.001155 0.002179
C00C C9 0.004000 -0.002808 -0.002900 -0.000543
C00D C5 0.004000 0.002160 0.003111 0.001369
C00D C9 0.004000 0.000732 0.002789 0.001220
C00E C00I 0.004000 0.002182 -0.004801 -0.000756
C00E C2 0.004000 0.007065 0.003068 -0.000676
C00E C6 0.004000 0.003279 0.004451 -0.000801
C00F C00H 0.004000 -0.005888 0.000714 0.002959
C00F C00J 0.004000 -0.001256 0.006602 0.001230
C00G C00H 0.004000 -0.000931 -0.011286 -0.002881
C00G C00J 0.004000 0.006513 -0.003923 0.000199
C00H C00J 0.004000 0.001682 0.004117 -0.001642
C00I C6 0.004000 -0.002182 0.001557 0.004500
C1 C3 0.004000 -0.001548 -0.003315 -0.000865
C1 C4 0.004000 0.000939 0.001981 -0.000637
C1 C7 0.004000 0.003469 -0.003043 -0.001022
C1 C8 0.004000 -0.001317 0.008137 -0.003905
C2 C6 0.004000 0.001020 -0.002700 0.001643
C3 C4 0.004000 0.001055 0.003750 -0.004880
C3 C7 0.004000 -0.003659 -0.002832 -0.000156
C3 C10 0.004000 -0.000162 0.010216 -0.005649
C4 C8 0.004000 -0.000085 -0.003481 -0.000903
C4 C10 0.004000 0.005182 0.000184 -0.002651
C5 C9 0.004000 0.001129 -0.001188 -0.004780
C7 C8 0.004000 0.004777 0.002208 -0.006284
C7 C10 0.004000 0.002026 0.004442 -0.001035
C8 C10 0.004000 0.000530 0.001955 0.001002

####################################################################### 
# 
# 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_pph4cu_400k
_database_code_depnum_ccdc_archive 'CCDC 2165055'
loop_
_audit_author_name
_audit_author_address
'Ohtani Ryo'
;Kyushu university
Japan
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-25
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.04.21 svn.rca3783a0 for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C3 Cu2 N3, 0.5(C48 H40 P2)'
_chemical_formula_sum            'C27 H20 Cu2 N3 P'
_chemical_formula_weight         544.545
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z-1/2
7 x,-y-1/2,z
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      62
_cell_length_a                   14.3364(17)
_cell_length_b                   19.171(2)
_cell_length_c                   8.9148(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2450.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3512
_cell_measurement_temperature    400.0
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.52
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6308
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1362 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.8468.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       block
_exptl_crystal_F_000             1107.826
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 1.00 0.0300
1.00 1.00 -1.00 0.0450
-1.00 -1.00 -1.00 0.0330
1.00 1.00 1.00 0.0290
-1.00 0.00 1.00 0.0180
1.00 0.00 -1.00 0.0460
1.00 0.00 1.00 0.0140
0.00 0.00 1.00 0.0300
0.00 0.00 -1.00 0.0870
-1.00 1.00 -1.00 0.0440
1.00 -1.00 1.00 0.0370
0.00 -1.00 -1.00 0.0690
-1.00 1.00 1.00 0.0280
1.00 -1.00 -1.00 0.0540

_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.067
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17755
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9995
_diffrn_reflns_theta_full        23.5328
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         2.12
_diffrn_ambient_temperature      410.00
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1331
_reflns_number_total             1874
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'APEX3 (Bruker AXS, 2019)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.2984
_refine_diff_density_min         -0.3969
_refine_diff_density_rms         0.0719
_refine_ls_d_res_high            0.8900
_refine_ls_d_res_low             9.5853
_refine_ls_goodness_of_fit_ref   1.0949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1874
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.0353
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+1.5144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1136
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{C008, N2}
{N1, C007}
{C0, N006}
3. Uiso/Uaniso restraints and constraints
Uanis(C008) = Uanis(N2)
Uanis(N2) = Uanis(C008)
Uanis(C0) = Uanis(N006)
Uanis(N1) = Uanis(C007)
4. Rigid body (RIGU) restrains
 P002, C003, C004, C005, C1, C009, C2, C00B, C00G, C00A, C5, C3, C4, C00I, C6,
 C00H, C00J, C00C, C9, C7, C8, C00E, C00F, C00D, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N006(0.5) C007(0.5) C008(0.5) N2(0.5) N1(0.5) C0(0.5) C004(0.5)
 C1(0.5) C009(0.5) H009(0.5) C2(0.5) H2(0.5) C00B(0.5) H00B(0.5) C00G(0.5)
 H00G(0.5) C00A(0.5) H00A(0.5) C5(0.5) H5(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5)
 C00I(0.5) H00I(0.5) C6(0.5) H6(0.5) C00H(0.5) H00H(0.5) C00J(0.5) H00J(0.5)
 C00C(0.5) H00C(0.5) C9(0.5) H9(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5) C00E(0.5)
 H00E(0.5) C00F(0.5) H00F(0.5) C00D(0.5) H00D(0.5) C10(0.5) H10(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C00E(H00E), C00I(H00I), C009(H009), C00G(H00G), C00J(H00J),
 C00F(H00F), C00H(H00H), C00B(H00B), C5(H5), C9(H9), C00D(H00D), C00C(H00C),
 C00A(H00A), C4(H4), C8(H8), C10(H10), C7(H7), C3(H3)
6.b Fitted hexagon refined as free rotating group:
 C005(C00A,C00C,C00D,C9,C5), C004(C00B,C00H,C00F,C00J,C00G), C003(C009,C00I,
 C00E,C6,C2), C1(C3,C7,C10,C8,C4)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cu01 Cu 0.82669(4) 0.49990(3) 0.48048(6) 0.0766(3) Uani 1.000000 1 . . . .
P002 P 0.64654(9) 0.75 0.62123(13) 0.0485(3) Uani 1.000000 2 S TU P -2
C003 C 0.6712(3) 0.75 0.8171(3) 0.0519(11) Uani 1.000000 2 S TU P -2
C004 C 0.5797(7) 0.6725(5) 0.5787(10) 0.053(3) Uani 0.500000 1 . U . -2
C005 C 0.7583(2) 0.75 0.5327(4) 0.0521(11) Uani 1.000000 2 S TU P -2
N006 N 0.7357(2) 0.49868(19) 0.1710(5) 0.0732(10) Uani 0.500000 1 . . . -1
C007 C 0.7683(2) 0.49957(19) 0.2888(4) 0.0750(11) Uani 0.500000 1 . . . -1
C008 C 0.9603(3) 0.4994(2) 0.4944(4) 0.0869(13) Uani 0.500000 1 . . . .
C009 C 0.7041(7) 0.80844(11) 0.8927(7) 0.072(3) Uani 0.500000 1 G U . -2
C00A C 0.8142(3) 0.69136(10) 0.5142(11) 0.063(2) Uani 0.500000 1 G U . -2
C00B C 0.5722(6) 0.6483(5) 0.4321(9) 0.068(3) Uani 0.500000 1 G U . -2
C00C C 0.9039(3) 0.6982(3) 0.4568(10) 0.068(3) Uani 0.500000 1 G U . -2
C00D C 0.9377(2) 0.7637(4) 0.4178(5) 0.075(3) Uani 0.500000 1 G U . -2
C00E C 0.7377(4) 0.7374(4) 1.1087(3) 0.078(3) Uani 0.500000 1 G U . -2
C00F C 0.4431(6) 0.5754(4) 0.5047(7) 0.069(3) Uani 0.500000 1 G U . -2
C00G C 0.5189(7) 0.6481(5) 0.6882(7) 0.074(3) Uani 0.500000 1 G U . -2
C00H C 0.5039(6) 0.5998(4) 0.3952(7) 0.074(3) Uani 0.500000 1 G U . -2
C00I C 0.7374(7) 0.8021(3) 1.0385(7) 0.079(3) Uani 0.500000 1 G U . -2
C00J C 0.4506(6) 0.5995(5) 0.6513(6) 0.090(4) Uani 0.500000 1 G U . -2
N2 N 0.9603(3) 0.4994(2) 0.4944(4) 0.0869(13) Uani 0.500000 1 . . . -1
N1 N 0.7683(2) 0.49957(19) 0.2888(4) 0.0750(11) Uani 0.500000 1 . . . .
C0 C 0.7357(2) 0.49868(19) 0.1710(5) 0.0732(10) Uani 0.500000 1 . . . .
C1 C 0.5797(6) 0.8212(5) 0.5583(10) 0.050(3) Uani 0.500000 1 . U . -2
C2 C 0.6716(6) 0.68526(16) 0.8873(7) 0.068(3) Uani 0.500000 1 G U . -2
C3 C 0.5997(6) 0.8512(6) 0.4200(11) 0.075(3) Uani 0.500000 1 G U . -2
C4 C 0.5016(7) 0.8426(5) 0.6384(7) 0.080(3) Uani 0.500000 1 G U . -2
C5 C 0.7921(3) 0.81549(12) 0.4937(11) 0.072(3) Uani 0.500000 1 G U . -2
C6 C 0.7048(7) 0.6790(4) 1.0331(8) 0.082(3) Uani 0.500000 1 G U . -2
C7 C 0.5417(6) 0.9025(5) 0.3618(9) 0.076(3) Uani 0.500000 1 G U . -2
C8 C 0.4435(6) 0.8940(4) 0.5802(8) 0.090(4) Uani 0.500000 1 G U . -2
C9 C 0.8818(3) 0.8223(3) 0.4362(12) 0.090(3) Uani 0.500000 1 G U . -2
C10 C 0.4636(5) 0.9239(4) 0.4419(8) 0.071(3) Uani 0.500000 1 G U . -2
H2 H 0.6495(6) 0.64616(16) 0.8367(7) 0.082(3) Uiso 0.500000 1 R . . -2
H6 H 0.7051(7) 0.6356(4) 1.0801(8) 0.098(4) Uiso 0.500000 1 R . . -2
H00E H 0.7600(4) 0.7332(4) 1.2063(3) 0.093(3) Uiso 0.500000 1 R . . -2
H00I H 0.7594(7) 0.8412(3) 1.0891(7) 0.095(3) Uiso 0.500000 1 R . . -2
H009 H 0.7039(7) 0.85176(11) 0.8457(7) 0.086(3) Uiso 0.500000 1 R . . -2
H00G H 0.5239(7) 0.6642(5) 0.7863(7) 0.089(3) Uiso 0.500000 1 R . . -2
H00J H 0.4100(6) 0.5832(5) 0.7246(6) 0.108(4) Uiso 0.500000 1 R . . -2
H00F H 0.3975(6) 0.5429(4) 0.4800(7) 0.083(3) Uiso 0.500000 1 R . . -2
H00H H 0.4989(6) 0.5836(4) 0.2971(7) 0.089(4) Uiso 0.500000 1 R . . -2
H00B H 0.6128(6) 0.6647(5) 0.3588(9) 0.082(4) Uiso 0.500000 1 R . . -2
H5 H 0.7548(3) 0.85472(12) 0.5060(11) 0.087(3) Uiso 0.500000 1 R . . -2
H9 H 0.9044(3) 0.8662(3) 0.4101(12) 0.108(4) Uiso 0.500000 1 R . . -2
H00D H 0.9977(2) 0.7683(4) 0.3793(5) 0.090(3) Uiso 0.500000 1 R . . -2
H00C H 0.9412(3) 0.6590(3) 0.4444(10) 0.081(3) Uiso 0.500000 1 R . . -2
H00A H 0.7916(3) 0.64754(10) 0.5403(11) 0.075(3) Uiso 0.500000 1 R . . -2
H4 H 0.4882(7) 0.8226(5) 0.7310(7) 0.096(4) Uiso 0.500000 1 R . . -2
H8 H 0.3913(6) 0.9083(4) 0.6338(8) 0.108(4) Uiso 0.500000 1 R . . -2
H10 H 0.4247(5) 0.9583(4) 0.4029(8) 0.085(3) Uiso 0.500000 1 R . . -2
H7 H 0.5551(6) 0.9225(5) 0.2693(9) 0.091(4) Uiso 0.500000 1 R . . -2
H3 H 0.6520(6) 0.8368(6) 0.3664(11) 0.090(4) Uiso 0.500000 1 R . . -2


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
Cu01 N006 1.919(4) 4_665 y
Cu01 C007 1.903(4) . y
Cu01 C008 1.919(4) . y
Cu01 N2 1.919(4) . y
Cu01 N1 1.903(4) . y
Cu01 C0 1.919(4) 4_665 y
P002 C003 1.781(3) . ?
P002 C004 1.809(6) . ?
P002 C004 1.809(6) 7_575 ?
P002 C005 1.787(3) . ?
P002 C1 1.760(6) . ?
P002 C1 1.760(6) 7_575 ?
C003 C009 1.3900 . ?
C003 C009 1.3900 7_575 ?
C003 C2 1.3900 7_575 ?
C003 C2 1.3900 . ?
C004 C00B 1.3900 . ?
C004 C00G 1.3900 . ?
C005 C00A 1.3900 . ?
C005 C00A 1.3900 7_575 ?
C005 C5 1.3900 7_575 ?
C005 C5 1.3900 . ?
N006 C007 1.150(5) . ?
N006 N1 1.150(5) . ?
C007 C0 1.150(5) . ?
C008 C008 1.143(8) 5_766 ?
C009 C00I 1.3900 . ?
C009 H009 0.9300 . ?
C00A C00C 1.3900 . ?
C00A H00A 0.9300 . ?
C00B C00H 1.3900 . ?
C00B H00B 0.9300 . ?
C00C C00D 1.3900 . ?
C00C H00C 0.9300 . ?
C00D C9 1.3900 . ?
C00D H00D 0.9300 . ?
C00E C00I 1.3900 . ?
C00E C6 1.3900 . ?
C00E H00E 0.9300 . ?
C00F C00H 1.3900 . ?
C00F C00J 1.3900 . ?
C00F H00F 0.9300 . ?
C00G C00J 1.3900 . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
N1 C0 1.150(5) . ?
C1 C3 1.3900 . ?
C1 C4 1.3900 . ?
C2 C6 1.3900 . ?
C2 H2 0.9300 . ?
C3 C7 1.3900 . ?
C3 H3 0.9300 . ?
C4 C8 1.3900 . ?
C4 H4 0.9300 . ?
C5 C9 1.3900 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C10 1.3900 . ?
C7 H7 0.9300 . ?
C8 C10 1.3900 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 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
C007 Cu01 N006 126.12(16) . 4_665 y
C008 Cu01 N006 114.06(15) . 4_665 y
C008 Cu01 C007 119.82(15) . . y
N2 Cu01 N006 114.06(15) . 4_665 y
N2 Cu01 C007 119.82(15) . . y
N2 Cu01 C008 0.0 . . y
N1 Cu01 N006 126.12(16) . 4_665 y
N1 Cu01 C007 0.0 . . y
N1 Cu01 C008 119.82(15) . . y
N1 Cu01 N2 119.82(15) . . y
C0 Cu01 N006 0.0 4_665 4_665 y
C0 Cu01 C007 126.12(16) 4_665 . y
C0 Cu01 C008 114.06(15) 4_665 . y
C0 Cu01 N2 114.06(15) 4_665 . y
C0 Cu01 N1 126.12(16) 4_665 . y
C004 P002 C003 108.1(3) 7_575 . ?
C004 P002 C003 108.1(3) . . ?
C004 P002 C004 110.5(8) 7_575 . ?
C005 P002 C003 104.78(19) . . ?
C005 P002 C004 112.5(3) . 7_575 ?
C005 P002 C004 112.5(3) . . ?
C1 P002 C003 114.9(3) . . ?
C1 P002 C003 114.9(3) 7_575 . ?
C1 P002 C004 6.8(6) . 7_575 ?
C1 P002 C004 6.8(6) 7_575 . ?
C1 P002 C004 106.4(2) . . ?
C1 P002 C004 106.4(2) 7_575 7_575 ?
C1 P002 C005 110.3(3) 7_575 . ?
C1 P002 C005 110.3(3) . . ?
C1 P002 C1 101.8(8) . 7_575 ?
C009 C003 P002 122.9 7_575 . ?
C009 C003 P002 122.9 . . ?
C009 C003 C009 107.4(4) . 7_575 ?
C2 C003 P002 116.2 . . ?
C2 C003 P002 116.2 7_575 . ?
C2 C003 C009 120.0 . . ?
C2 C003 C009 20.1 7_575 . ?
C2 C003 C009 20.1 . 7_575 ?
C2 C003 C009 120.0 7_575 7_575 ?
C2 C003 C2 126.5(5) 7_575 . ?
C00B C004 P002 120.8 . . ?
C00G C004 P002 117.5 . . ?
C00G C004 C00B 120.0 . . ?
C00A C005 P002 124.7 . . ?
C00A C005 P002 124.7 7_575 . ?
C00A C005 C00A 107.9(3) 7_575 . ?
C5 C005 P002 115.0 . . ?
C5 C005 P002 115.0 7_575 . ?
C5 C005 C00A 16.1 . 7_575 ?
C5 C005 C00A 120.0 7_575 7_575 ?
C5 C005 C00A 120.0 . . ?
C5 C005 C00A 16.1 7_575 . ?
C5 C005 C5 129.2(4) . 7_575 ?
C007 N006 Cu01 175.9(4) . 4_664 ?
N1 N006 Cu01 175.9(4) . 4_664 ?
N1 N006 C007 0.0 . . ?
N006 C007 Cu01 177.8(3) . . ?
C0 C007 Cu01 177.8(3) . . ?
C0 C007 N006 0.0 . . ?
C008 C008 Cu01 178.1(5) 5_766 . ?
C00I C009 C003 120.0 . 7_575 ?
H009 C009 C003 120.00(17) . 7_575 ?
H009 C009 C00I 120.00(17) . . ?
C00C C00A C005 120.0 . . ?
H00A C00A C005 120.00(15) . . ?
H00A C00A C00C 120.00(15) . . ?
C00H C00B C004 120.0 . . ?
H00B C00B C004 120.0(2) . . ?
H00B C00B C00H 120.0(2) . . ?
C00D C00C C00A 120.0 . . ?
H00C C00C C00A 120.00(15) . . ?
H00C C00C C00D 120.00(15) . . ?
C9 C00D C00C 120.0 . . ?
H00D C00D C00C 120.00(15) . . ?
H00D C00D C9 120.00(15) . . ?
C6 C00E C00I 120.0 . . ?
H00E C00E C00I 120.00(17) . . ?
H00E C00E C6 120.00(17) . . ?
C00J C00F C00H 120.0 . . ?
H00F C00F C00H 120.0(2) . . ?
H00F C00F C00J 120.0(2) . . ?
C00J C00G C004 120.0 . . ?
H00G C00G C004 120.0(2) . . ?
H00G C00G C00J 120.0(2) . . ?
C00F C00H C00B 120.0 . . ?
H00H C00H C00B 120.0(2) . . ?
H00H C00H C00F 120.0(2) . . ?
C00E C00I C009 120.0 . . ?
H00I C00I C009 120.00(17) . . ?
H00I C00I C00E 120.00(17) . . ?
C00G C00J C00F 120.0 . . ?
H00J C00J C00F 120.0(2) . . ?
H00J C00J C00G 120.0(2) . . ?
N006 N1 Cu01 177.8(3) . . ?
C0 N1 Cu01 177.8(3) . . ?
C0 N1 N006 0.0 . . ?
C007 C0 Cu01 175.9(4) . 4_664 ?
N1 C0 Cu01 175.9(4) . 4_664 ?
N1 C0 C007 0.0 . . ?
C3 C1 P002 119.4 . 7_575 ?
C4 C1 P002 120.3 . 7_575 ?
C4 C1 C3 120.0 . . ?
C6 C2 C003 120.0 . . ?
H2 C2 C003 120.00(17) . . ?
H2 C2 C6 120.00(17) . . ?
C7 C3 C1 120.0 . . ?
H3 C3 C1 120.0(2) . . ?
H3 C3 C7 120.0(2) . . ?
C8 C4 C1 120.0 . . ?
H4 C4 C1 120.0(2) . . ?
H4 C4 C8 120.0(2) . . ?
C9 C5 C005 120.0 . 7_575 ?
H5 C5 C005 120.00(15) . 7_575 ?
H5 C5 C9 120.00(15) . . ?
C2 C6 C00E 120.0 . . ?
H6 C6 C00E 120.00(17) . . ?
H6 C6 C2 120.00(17) . . ?
C10 C7 C3 120.0 . . ?
H7 C7 C3 120.0(2) . . ?
H7 C7 C10 120.0(2) . . ?
C10 C8 C4 120.0 . . ?
H8 C8 C4 120.0(2) . . ?
H8 C8 C10 120.0(2) . . ?
C5 C9 C00D 120.0 . . ?
H9 C9 C00D 120.00(15) . . ?
H9 C9 C5 120.00(15) . . ?
C8 C10 C7 120.0 . . ?
H10 C10 C7 120.0(2) . . ?
H10 C10 C8 120.0(2) . . ?

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
P002 C003 C009 C00I 168.74(14) . . 7_575 7_575 ?
P002 C003 C009 C00I -168.74(14) . . . . ?
P002 C003 C2 C6 -169.47(16) . . 7_575 7_575 ?
P002 C003 C2 C6 169.47(16) . . . . ?
P002 C004 C00B C00H -164.5(3) 7_575 . . . ?
P002 C004 C00B C00H -164.5(3) . . . . ?
P002 C004 C00G C00J 165.0(3) . . . . ?
P002 C004 C00G C00J 165.0(3) 7_575 . . . ?
P002 C005 C00A C00C 173.78(14) . . 7_575 7_575 ?
P002 C005 C00A C00C -173.78(14) . . . . ?
P002 C005 C5 C9 -174.36(15) . . 7_575 7_575 ?
P002 C005 C5 C9 174.36(15) . . . . ?
P002 C1 C3 C7 173.3(3) . . . . ?
P002 C1 C3 C7 173.3(3) 7_575 . . . ?
P002 C1 C4 C8 -173.2(3) . . . . ?
P002 C1 C4 C8 -173.2(3) 7_575 . . . ?
C003 C009 C00I C00E -0.0(10) . . . . ?
C003 C009 C00I C00E -0.0(10) 7_575 . . . ?
C003 C2 C6 C00E 0.0(10) . . . . ?
C003 C2 C6 C00E 0.0(10) 7_575 . . . ?
C004 C00B C00H C00F -0.0(8) . . . . ?
C004 C00G C00J C00F -0.0(7) . . . . ?
C005 C00A C00C C00D 0.0(9) . . . . ?
C005 C00A C00C C00D 0.0(9) 7_575 . . . ?
C005 C5 C9 C00D -0.0(9) 7_575 . . . ?
C005 C5 C9 C00D -0.0(9) . . . . ?
C009 C00I C00E C6 0.0(10) . . . . ?
C00A C00C C00D C9 0.0(9) . . . . ?
C00B C00H C00F C00J 0.0(7) . . . . ?
C00C C00D C9 C5 0.0(3) . . . . ?
C1 C3 C7 C10 0.0(9) . . . . ?
C1 C4 C8 C10 0.0(8) . . . . ?
C3 C7 C10 C8 -0.0(8) . . . . ?
C4 C8 C10 C7 0.0(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
P002 C003 0.004000 -0.001935 -0.001974 0.000873
P002 C004 0.004000 -0.000216 -0.000460 0.002096
P002 C005 0.004000 0.001614 -0.003653 -0.000161
P002 C009 0.004000 0.009476 0.006318 -0.008055
P002 C00A 0.004000 0.003425 -0.015367 -0.003822
P002 C00B 0.004000 -0.006551 0.007819 -0.001008
P002 C00G 0.004000 -0.009245 -0.000681 -0.006341
P002 C1 0.004000 -0.002415 -0.000615 0.000106
P002 C2 0.004000 0.001588 0.001836 -0.005205
P002 C3 0.004000 -0.008047 0.005735 -0.007449
P002 C4 0.004000 0.004091 -0.012655 -0.004845
P002 C5 0.004000 0.009962 -0.011582 -0.005803
C003 C004 0.004000 0.000151 0.008342 0.002731
C003 C005 0.004000 0.001002 -0.001117 -0.005462
C003 C009 0.004000 0.003339 0.005956 -0.001419
C003 C00I 0.004000 0.002967 0.004169 -0.001698
C003 C1 0.004000 -0.009791 0.006066 -0.001067
C003 C2 0.004000 0.005015 0.000297 -0.001841
C003 C6 0.004000 0.001579 -0.000868 -0.005738
C004 C005 0.004000 0.010517 0.001779 0.000585
C004 C00B 0.004000 -0.003425 -0.000042 -0.003864
C004 C00G 0.004000 -0.000884 -0.003739 -0.002315
C004 C00H 0.004000 -0.000058 0.006369 -0.001326
C004 C00J 0.004000 -0.008262 -0.001713 -0.005442
C004 C1 0.004000 -0.001128 -0.004998 0.005373
C005 C00A 0.004000 0.007312 0.002720 -0.002335
C005 C00C 0.004000 0.001063 -0.006483 -0.000369
C005 C1 0.004000 -0.006892 -0.001831 -0.000975
C005 C5 0.004000 0.005828 -0.008096 -0.006502
C005 C9 0.004000 0.001791 -0.006824 -0.006980
C009 C00E 0.004000 -0.007245 0.001697 -0.000155
C009 C00I 0.004000 -0.001933 0.002324 0.001358
C009 C2 0.004000 0.008534 -0.001420 -0.004266
C00A C00C 0.004000 0.001497 -0.002437 0.001038
C00A C00D 0.004000 -0.000082 -0.003509 -0.002348
C00A C5 0.004000 0.005755 -0.009647 -0.005404
C00B C00F 0.004000 -0.014237 -0.003955 -0.006604
C00B C00G 0.004000 -0.005737 -0.004569 -0.006518
C00B C00H 0.004000 -0.003612 -0.003640 0.000343
C00C C00D 0.004000 0.000322 0.000237 0.000034
C00C C9 0.004000 0.003413 -0.000534 -0.001537
C00D C5 0.004000 0.000846 -0.003873 0.003116
C00D C9 0.004000 -0.001111 0.001366 0.000408
C00E C00I 0.004000 -0.003519 -0.005193 0.000978
C00E C2 0.004000 -0.000435 0.005164 -0.000398
C00E C6 0.004000 -0.001531 0.004563 -0.001195
C00F C00G 0.004000 0.000268 -0.004392 -0.002269
C00F C00H 0.004000 -0.005122 0.002122 0.000652
C00F C00J 0.004000 0.001432 -0.001744 -0.001913
C00G C00J 0.004000 -0.003214 -0.001780 0.000184
C00H C00J 0.004000 -0.001744 -0.006394 -0.005717
C00I C6 0.004000 0.002267 0.004936 -0.005790
C1 C3 0.004000 -0.002169 0.000673 -0.004392
C1 C4 0.004000 0.000541 -0.001399 -0.001357
C1 C7 0.004000 -0.004642 0.001587 -0.005116
C1 C8 0.004000 0.005262 -0.006791 0.000994
C2 C6 0.004000 -0.000186 -0.000881 -0.002354
C3 C4 0.004000 -0.002663 0.005283 0.004146
C3 C7 0.004000 -0.001073 0.002932 0.000098
C3 C10 0.004000 0.003505 -0.004740 0.004526
C4 C8 0.004000 -0.006342 -0.000631 0.000885
C4 C10 0.004000 -0.008133 -0.001550 -0.003362
C5 C9 0.004000 0.000164 0.002569 -0.005600
C7 C8 0.004000 -0.006516 0.003615 0.000198
C7 C10 0.004000 -0.003353 0.003263 0.003396
C8 C10 0.004000 -0.002005 0.003703 0.001745

