# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_ligand
_database_code_depnum_ccdc_archive 'CCDC 2236223'
loop_
_audit_author_name
_audit_author_address
'Sonu Sheokand'
;IIT Bombay
India
;
_audit_update_record             
;
2023-06-14 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;
_audit_creation_date             2023-06-12
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.04.26 svn.r751481ca for OlexSys, GUI svn.r6781)
;
_chemical_formula_moiety         'C38 H31 N5 P2, 1[C4H10O]'
_chemical_formula_sum            'C42 H41 N5 O1 P2'
_chemical_formula_weight         693.774
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 0.00313 0.00162 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)'
brennan
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)'
brennan
N 0.00612 0.00332 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)'
brennan
P 0.10265 0.09519 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)'
brennan

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   19.3688(18)
_cell_length_b                   12.3133(11)
_cell_length_c                   16.7470(16)
_cell_angle_alpha                90
_cell_angle_beta                 115.162(3)
_cell_angle_gamma                90
_cell_volume                     3615.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.32
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0934 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.8292.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             1465.592
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.075
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.9980
_diffrn_reflns_Laue_measured_fraction_max 0.9981
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53250
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.9981
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.13
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9981
_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              21
_reflns_limit_h_min              -23
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5539
_reflns_number_total             6703
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX4 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.5841
_refine_diff_density_min         -0.4845
_refine_diff_density_rms         0.0748
_refine_ls_d_res_high            0.8256
_refine_ls_d_res_low             9.5573
_refine_ls_extinction_coef       0.0051(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0637
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.0637
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²+6.6236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1672
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O2(0.5) C1a(0.5) C1b(0.5) C1c(0.5) C1d(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C21(H21), C38(H38), C37(H37), C36(H36), C30(H30),
 C31(H31), C32(H32), C34(H34), C35(H35), C2(H2), C3(H3), C4(H4), C19(H19),
 C18(H18), C17(H17), C16(H16), C15(H15), C24(H24), C25(H25), C9(H9), C10(H10),
 C11(H11), C12(H12), C13(H13), C28(H28), C29(H29)
3.b Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c)
;
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_refinement_flags_posn
P2 P 0.72918(5) 0.45465(6) 0.21522(6) 0.0341(2) Uani 1.000000 .
P1 P 0.40879(5) 0.33703(6) 0.14132(6) 0.0340(2) Uani 1.000000 .
N1 N 0.61877(14) 0.26784(18) 0.19444(16) 0.0291(5) Uani 1.000000 .
N5 N 0.50562(14) 0.32796(19) 0.19557(17) 0.0325(6) Uani 1.000000 .
N4 N 0.84726(16) 0.3011(2) 0.2312(2) 0.0427(7) Uani 1.000000 .
N2 N 0.78892(17) 0.1482(2) 0.1920(2) 0.0460(7) Uani 1.000000 .
C23 C 0.7585(2) 0.5081(3) 0.5000(3) 0.0492(9) Uani 1.000000 .
H23 H 0.7625(2) 0.5199(3) 0.5579(3) 0.0590(11) Uiso 1.000000 R
C22 C 0.7794(2) 0.4096(3) 0.4782(2) 0.0474(8) Uani 1.000000 .
H22 H 0.7969(2) 0.3530(3) 0.5207(2) 0.0569(10) Uiso 1.000000 R
C21 C 0.77481(19) 0.3930(3) 0.3942(2) 0.0412(8) Uani 1.000000 .
H21 H 0.78964(19) 0.3250(3) 0.3798(2) 0.0495(9) Uiso 1.000000 R
C20 C 0.74898(17) 0.4742(2) 0.3309(2) 0.0341(7) Uani 1.000000 .
C7 C 0.77389(18) 0.3233(2) 0.2177(2) 0.0354(7) Uani 1.000000 .
C6 C 0.73837(18) 0.2235(2) 0.1939(2) 0.0355(7) Uani 1.000000 .
C5 C 0.65892(18) 0.1937(2) 0.1720(2) 0.0314(6) Uani 1.000000 .
C1 C 0.54514(17) 0.2486(2) 0.17254(19) 0.0300(6) Uani 1.000000 .
C33 C 0.39728(17) 0.4803(2) 0.1080(2) 0.0340(7) Uani 1.000000 .
C38 C 0.4166(2) 0.5058(3) 0.0387(2) 0.0446(8) Uani 1.000000 .
H38 H 0.4356(2) 0.4506(3) 0.0137(2) 0.0535(10) Uiso 1.000000 R
C37 C 0.4085(2) 0.6109(3) 0.0062(3) 0.0505(9) Uani 1.000000 .
H37 H 0.4233(2) 0.6278(3) -0.0397(3) 0.0606(11) Uiso 1.000000 R
C36 C 0.3793(2) 0.6899(3) 0.0398(2) 0.0480(9) Uani 1.000000 .
H36 H 0.3723(2) 0.7613(3) 0.0162(2) 0.0577(10) Uiso 1.000000 R
C30 C 0.3257(3) 0.3005(3) 0.3599(3) 0.0620(12) Uani 1.000000 .
H30 H 0.3078(3) 0.2900(3) 0.4040(3) 0.0744(14) Uiso 1.000000 R
C31 C 0.2790(2) 0.3440(3) 0.2803(3) 0.0559(11) Uani 1.000000 .
H31 H 0.2284(2) 0.3640(3) 0.2692(3) 0.0671(13) Uiso 1.000000 R
C32 C 0.3048(2) 0.3594(3) 0.2149(3) 0.0447(8) Uani 1.000000 .
H32 H 0.2715(2) 0.3887(3) 0.1594(3) 0.0536(10) Uiso 1.000000 R
C27 C 0.37920(18) 0.3317(2) 0.2312(2) 0.0366(7) Uani 1.000000 .
C34 C 0.3700(2) 0.5619(3) 0.1427(2) 0.0404(8) Uani 1.000000 .
H34 H 0.3580(2) 0.5470(3) 0.1910(2) 0.0484(9) Uiso 1.000000 R
C35 C 0.3600(2) 0.6664(3) 0.1077(2) 0.0471(9) Uani 1.000000 .
H35 H 0.3397(2) 0.7217(3) 0.1310(2) 0.0566(10) Uiso 1.000000 R
C26 C 0.55029(18) 0.4182(2) 0.2511(2) 0.0360(7) Uani 1.000000 .
H26a H 0.5957(7) 0.3893(3) 0.3002(8) 0.0541(11) Uiso 1.000000 GR
H26b H 0.5659(11) 0.4673(10) 0.2158(4) 0.0541(11) Uiso 1.000000 GR
H26c H 0.5190(4) 0.4581(11) 0.2744(12) 0.0541(11) Uiso 1.000000 GR
C2 C 0.50969(19) 0.1514(2) 0.1310(2) 0.0358(7) Uani 1.000000 .
H2 H 0.45772(19) 0.1377(2) 0.1180(2) 0.0430(8) Uiso 1.000000 R
C3 C 0.55190(19) 0.0765(2) 0.1097(2) 0.0376(7) Uani 1.000000 .
H3 H 0.52907(19) 0.0104(2) 0.0817(2) 0.0451(9) Uiso 1.000000 R
C4 C 0.62789(19) 0.0975(2) 0.1290(2) 0.0370(7) Uani 1.000000 .
H4 H 0.65743(19) 0.0476(2) 0.1132(2) 0.0444(9) Uiso 1.000000 R
C14 C 0.79180(19) 0.5511(3) 0.1949(3) 0.0438(8) Uani 1.000000 .
C19 C 0.8467(2) 0.6155(3) 0.2582(3) 0.0544(10) Uani 1.000000 .
H19 H 0.8574(2) 0.6073(3) 0.3187(3) 0.0653(12) Uiso 1.000000 R
C18 C 0.8864(3) 0.6926(3) 0.2323(4) 0.0754(15) Uani 1.000000 .
H18 H 0.9241(3) 0.7366(3) 0.2756(4) 0.0905(18) Uiso 1.000000 R
C17 C 0.8713(3) 0.7051(4) 0.1451(4) 0.0795(16) Uani 1.000000 .
H17 H 0.8981(3) 0.7581(4) 0.1280(4) 0.0954(19) Uiso 1.000000 R
C16 C 0.8179(3) 0.6415(4) 0.0831(4) 0.0717(14) Uani 1.000000 .
H16 H 0.8081(3) 0.6498(4) 0.0228(4) 0.0861(16) Uiso 1.000000 R
C15 C 0.7775(2) 0.5651(3) 0.1063(3) 0.0524(10) Uani 1.000000 .
H15 H 0.7399(2) 0.5219(3) 0.0621(3) 0.0629(12) Uiso 1.000000 R
C24 C 0.7319(2) 0.5896(3) 0.4380(3) 0.0485(9) Uani 1.000000 .
H24 H 0.7174(2) 0.6576(3) 0.4529(3) 0.0582(10) Uiso 1.000000 R
C25 C 0.72639(19) 0.5720(3) 0.3540(2) 0.0409(8) Uani 1.000000 .
H25 H 0.70674(19) 0.6279(3) 0.3111(2) 0.0491(9) Uiso 1.000000 R
C8 C 0.91424(19) 0.3680(3) 0.2632(3) 0.0439(8) Uani 1.000000 .
C9 C 0.9444(2) 0.4011(3) 0.2060(3) 0.0547(10) Uani 1.000000 .
H9 H 0.9215(2) 0.3796(3) 0.1458(3) 0.0656(12) Uiso 1.000000 R
C10 C 1.0088(2) 0.4664(4) 0.2382(4) 0.0653(12) Uani 1.000000 .
H10 H 1.0295(2) 0.4910(4) 0.1992(4) 0.0784(14) Uiso 1.000000 R
C11 C 1.0423(2) 0.4954(3) 0.3236(4) 0.0649(12) Uani 1.000000 .
H11 H 1.0863(2) 0.5405(3) 0.3441(4) 0.0779(14) Uiso 1.000000 R
C12 C 1.0137(2) 0.4607(3) 0.3818(3) 0.0643(11) Uani 1.000000 .
H12 H 1.0382(2) 0.4802(3) 0.4424(3) 0.0772(14) Uiso 1.000000 R
C13 C 0.9477(2) 0.3959(3) 0.3501(3) 0.0548(10) Uani 1.000000 .
H13 H 0.9267(2) 0.3719(3) 0.3890(3) 0.0658(12) Uiso 1.000000 R
N3 N 0.85556(18) 0.1947(2) 0.2156(2) 0.0530(8) Uani 1.000000 .
C28 C 0.4263(2) 0.2868(3) 0.3122(2) 0.0430(8) Uani 1.000000 .
H28 H 0.4770(2) 0.2663(3) 0.3239(2) 0.0517(10) Uiso 1.000000 R
C29 C 0.3994(3) 0.2718(3) 0.3759(3) 0.0571(10) Uani 1.000000 .
H29 H 0.4320(3) 0.2414(3) 0.4314(3) 0.0685(12) Uiso 1.000000 R


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
P2 C20 1.823(3) . ?
P2 C7 1.826(3) . ?
P2 C14 1.830(3) . ?
P1 N5 1.705(3) . ?
P1 C33 1.834(3) . ?
P1 C27 1.825(3) . ?
N1 C5 1.352(4) . ?
N1 C1 1.334(4) . ?
N5 C1 1.393(4) . ?
N5 C26 1.471(4) . ?
N4 C7 1.369(4) . ?
N4 C8 1.435(4) . ?
N4 N3 1.359(4) . ?
N2 C6 1.359(4) . ?
N2 N3 1.310(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.376(5) . ?
C23 C24 1.376(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.387(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.386(5) . ?
C20 C25 1.391(4) . ?
C7 C6 1.382(4) . ?
C6 C5 1.469(4) . ?
C5 C4 1.384(4) . ?
C1 C2 1.408(4) . ?
C33 C38 1.398(4) . ?
C33 C34 1.374(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.386(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.363(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.369(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.362(6) . ?
C30 C29 1.381(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(5) . ?
C32 H32 0.9500 . ?
C32 C27 1.391(5) . ?
C27 C28 1.388(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(4) . ?
C35 H35 0.9500 . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.376(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(5) . ?
C4 H4 0.9500 . ?
C14 C19 1.387(5) . ?
C14 C15 1.399(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.401(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.371(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.360(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.381(5) . ?
C15 H15 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.382(5) . ?
C25 H25 0.9500 . ?
C8 C9 1.379(5) . ?
C8 C13 1.362(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.343(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.405(5) . ?
C13 H13 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.386(5) . ?
C29 H29 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
C7 P2 C20 102.08(14) . . ?
C14 P2 C20 104.78(16) . . ?
C14 P2 C7 103.52(14) . . ?
C33 P1 N5 100.89(13) . . ?
C27 P1 N5 102.60(14) . . ?
C27 P1 C33 104.19(14) . . ?
C1 N1 C5 118.5(2) . . ?
C1 N5 P1 120.5(2) . . ?
C26 N5 P1 120.37(19) . . ?
C26 N5 C1 117.4(2) . . ?
C8 N4 C7 131.1(3) . . ?
N3 N4 C7 111.1(3) . . ?
N3 N4 C8 117.6(3) . . ?
N3 N2 C6 108.8(3) . . ?
C22 C23 H23 120.0(2) . . ?
C24 C23 H23 120.0(2) . . ?
C24 C23 C22 120.0(3) . . ?
H22 C22 C23 120.0(2) . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0(2) . . ?
H21 C21 C22 119.5(2) . . ?
C20 C21 C22 121.1(3) . . ?
C20 C21 H21 119.47(19) . . ?
C21 C20 P2 124.2(2) . . ?
C25 C20 P2 117.5(2) . . ?
C25 C20 C21 117.7(3) . . ?
N4 C7 P2 129.0(2) . . ?
C6 C7 P2 127.4(2) . . ?
C6 C7 N4 103.0(3) . . ?
C7 C6 N2 109.8(3) . . ?
C5 C6 N2 120.8(3) . . ?
C5 C6 C7 129.4(3) . . ?
C6 C5 N1 115.3(3) . . ?
C4 C5 N1 123.3(3) . . ?
C4 C5 C6 121.4(3) . . ?
N5 C1 N1 116.6(2) . . ?
C2 C1 N1 121.8(3) . . ?
C2 C1 N5 121.6(3) . . ?
C38 C33 P1 115.3(2) . . ?
C34 C33 P1 126.4(2) . . ?
C34 C33 C38 118.2(3) . . ?
H38 C38 C33 119.65(19) . . ?
C37 C38 C33 120.7(3) . . ?
C37 C38 H38 119.7(2) . . ?
H37 C37 C38 120.0(2) . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37 120.0(2) . . ?
H36 C36 C37 120.0(2) . . ?
C35 C36 C37 120.1(3) . . ?
C35 C36 H36 120.0(2) . . ?
C31 C30 H30 120.2(2) . . ?
C29 C30 H30 120.2(3) . . ?
C29 C30 C31 119.5(4) . . ?
H31 C31 C30 119.7(2) . . ?
C32 C31 C30 120.7(4) . . ?
C32 C31 H31 119.7(2) . . ?
H32 C32 C31 120.0(2) . . ?
C27 C32 C31 120.0(4) . . ?
C27 C32 H32 120.0(2) . . ?
C32 C27 P1 119.5(3) . . ?
C28 C27 P1 120.9(2) . . ?
C28 C27 C32 119.0(3) . . ?
H34 C34 C33 119.72(18) . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7(2) . . ?
C34 C35 C36 120.3(3) . . ?
H35 C35 C36 119.8(2) . . ?
H35 C35 C34 119.8(2) . . ?
H26a C26 N5 109.5 . . ?
H26b C26 N5 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 N5 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H2 C2 C1 120.69(18) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.69(19) . . ?
H3 C3 C2 119.92(19) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.92(18) . . ?
C3 C4 C5 117.6(3) . . ?
H4 C4 C5 121.22(18) . . ?
H4 C4 C3 121.22(18) . . ?
C19 C14 P2 125.6(3) . . ?
C15 C14 P2 115.4(3) . . ?
C15 C14 C19 118.8(3) . . ?
H19 C19 C14 120.2(2) . . ?
C18 C19 C14 119.6(4) . . ?
C18 C19 H19 120.2(3) . . ?
H18 C18 C19 119.7(3) . . ?
C17 C18 C19 120.6(5) . . ?
C17 C18 H18 119.7(3) . . ?
H17 C17 C18 120.1(3) . . ?
C16 C17 C18 119.8(4) . . ?
C16 C17 H17 120.1(3) . . ?
H16 C16 C17 119.5(3) . . ?
C15 C16 C17 121.0(5) . . ?
C15 C16 H16 119.5(3) . . ?
C16 C15 C14 120.1(4) . . ?
H15 C15 C14 119.9(2) . . ?
H15 C15 C16 119.9(3) . . ?
H24 C24 C23 120.2(2) . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.2(2) . . ?
C24 C25 C20 121.5(3) . . ?
H25 C25 C20 119.3(2) . . ?
H25 C25 C24 119.3(2) . . ?
C9 C8 N4 119.5(4) . . ?
C13 C8 N4 119.3(3) . . ?
C13 C8 C9 121.2(3) . . ?
H9 C9 C8 120.7(2) . . ?
C10 C9 C8 118.5(4) . . ?
C10 C9 H9 120.7(3) . . ?
H10 C10 C9 119.4(3) . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.4(2) . . ?
H11 C11 C10 119.6(2) . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6(3) . . ?
H12 C12 C11 120.5(3) . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 H12 120.5(3) . . ?
C12 C13 C8 119.4(4) . . ?
H13 C13 C8 120.3(2) . . ?
H13 C13 C12 120.3(3) . . ?
N2 N3 N4 107.3(3) . . ?
H28 C28 C27 120.01(19) . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0(2) . . ?
C28 C29 C30 120.8(4) . . ?
H29 C29 C30 119.6(3) . . ?
H29 C29 C28 119.6(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
P2 C20 C21 C22 -171.6(3) . . . . ?
P2 C20 C25 C24 173.3(3) . . . . ?
P2 C7 N4 C8 13.4(4) . . . . ?
P2 C7 N4 N3 -171.2(3) . . . . ?
P2 C7 C6 N2 170.7(3) . . . . ?
P2 C7 C6 C5 -8.8(4) . . . . ?
P2 C14 C19 C18 -174.7(3) . . . . ?
P2 C14 C15 C16 175.5(3) . . . . ?
P1 N5 C1 N1 157.7(2) . . . . ?
P1 N5 C1 C2 -24.5(3) . . . . ?
P1 C33 C38 C37 178.3(3) . . . . ?
P1 C33 C34 C35 -176.2(3) . . . . ?
P1 C27 C32 C31 172.8(2) . . . . ?
P1 C27 C28 C29 -172.4(3) . . . . ?
N1 C5 C6 N2 166.1(3) . . . . ?
N1 C5 C6 C7 -14.4(3) . . . . ?
N1 C5 C4 C3 -1.1(3) . . . . ?
N1 C1 N5 C26 -7.5(3) . . . . ?
N1 C1 C2 C3 -2.5(3) . . . . ?
N5 C1 C2 C3 179.7(3) . . . . ?
N4 C7 C6 N2 -1.3(3) . . . . ?
N4 C7 C6 C5 179.2(2) . . . . ?
N4 C8 C9 C10 179.5(3) . . . . ?
N4 C8 C13 C12 179.4(3) . . . . ?
N4 N3 N2 C6 -1.0(3) . . . . ?
N2 C6 C5 C4 -15.7(4) . . . . ?
C23 C22 C21 C20 -0.4(4) . . . . ?
C23 C24 C25 C20 -1.6(4) . . . . ?
C22 C21 C20 C25 -1.3(4) . . . . ?
C21 C20 C25 C24 2.3(4) . . . . ?
C7 C6 C5 C4 163.8(3) . . . . ?
C6 C5 C4 C3 -179.1(3) . . . . ?
C5 C4 C3 C2 1.8(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C33 C38 C37 C36 -2.0(4) . . . . ?
C33 C34 C35 C36 -1.9(4) . . . . ?
C38 C37 C36 C35 1.9(5) . . . . ?
C37 C36 C35 C34 -0.0(4) . . . . ?
C30 C31 C32 C27 -1.0(4) . . . . ?
C30 C29 C28 C27 0.4(4) . . . . ?
C31 C32 C27 C28 1.4(4) . . . . ?
C32 C27 C28 C29 -1.1(4) . . . . ?
C14 C19 C18 C17 0.1(4) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C19 C18 C17 C16 -0.6(5) . . . . ?
C18 C17 C16 C15 0.9(5) . . . . ?
C8 C9 C10 C11 1.3(4) . . . . ?
C8 C13 C12 C11 0.8(5) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C13 -1.3(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 188 electrons were 
found in a volume of 670Å³ in 2 voids per unit cell. 
This is consistent with the presence of 1[C4H10O] per Formula Unit 
which account for 168 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 321.3 92.5 '2 Et2O'
2 0.000 0.500 0.000 321.3 92.5 '2 Et2O'
3 0.407 0.542 0.562 7.3 0.8 ?
4 0.407 0.958 0.062 7.3 0.8 ?
5 0.593 0.042 0.937 7.3 0.8 ?
6 0.593 0.458 0.437 7.3 0.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

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

data_comp_3
_database_code_depnum_ccdc_archive 'CCDC 2236224'
loop_
_audit_author_name
_audit_author_address
'Sonu Sheokand'
;IIT Bombay
India
;
_audit_update_record             
;
2023-01-14 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;
_audit_creation_date             2023-01-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H31 Br Cu N5 P2, C H2 Cl2'
_chemical_formula_sum            'C39 H33 Br Cl2 Cu N5 P2'
_chemical_formula_weight         847.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2611(3)
_cell_length_b                   25.5075(7)
_cell_length_c                   13.8777(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.168(3)
_cell_angle_gamma                90
_cell_volume                     3629.68(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7137
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      25.5880
_cell_measurement_theta_min      2.1580
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.828
_exptl_absorpt_coefficient_mu    1.975
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            63357
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.141
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -198.27  10.23   0.50    4.00  77.88 -12.98  31.50    --   417
  2  ω   -108.63  15.87   0.50    4.00    --  -12.98 -59.25 -33.92  249
  3  ω   -108.63  15.87   0.50    4.00    --  -12.98 -59.25 -84.92  249
  4  ω   -108.63  15.87   0.50    4.00    --  -12.98 -59.25  20.08  249
  5  ω   -108.63  15.87   0.50    4.00    --  -12.98 -59.25-135.92  249
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5329
_reflns_number_total             6395
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+5.4932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0961
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C2(H2), C19(H19), C4(H4), C38(H38), C25(H25), C9(H9), C21(H21),
 C13(H13), C23(H23), C24(H24), C32(H32), C34(H34), C28(H28), C18(H18), C3(H3),
 C16(H16), C22(H22), C37(H37), C17(H17), C36(H36), C10(H10), C35(H35), C30(H30),
  C12(H12), C31(H31), C29(H29), C11(H11)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.49617(3) 0.34060(2) 0.58592(2) 0.02726(11) Uani 1 1 d . . . . .
Cu1 Cu 0.55711(4) 0.35570(2) 0.42263(3) 0.01960(11) Uani 1 1 d . . . . .
P2 P 0.73579(8) 0.31114(3) 0.38784(6) 0.01772(18) Uani 1 1 d . . . . .
P1 P 0.45573(8) 0.42290(3) 0.34995(6) 0.0215(2) Uani 1 1 d . . . . .
N1 N 0.4331(2) 0.30963(10) 0.32510(19) 0.0195(6) Uani 1 1 d . . . . .
N4 N 0.7350(3) 0.19801(10) 0.40620(19) 0.0213(6) Uani 1 1 d . . . . .
N2 N 0.5373(3) 0.17582(10) 0.3745(2) 0.0253(6) Uani 1 1 d . . . . .
N3 N 0.6514(3) 0.15715(10) 0.3999(2) 0.0263(7) Uani 1 1 d . . . . .
N5 N 0.3437(3) 0.39004(10) 0.2777(2) 0.0245(6) Uani 1 1 d . . . . .
C1 C 0.3338(3) 0.33595(12) 0.2809(2) 0.0213(7) Uani 1 1 d . . . . .
C14 C 0.8849(3) 0.31031(12) 0.4636(2) 0.0187(7) Uani 1 1 d . . . . .
C7 C 0.6730(3) 0.24385(12) 0.3841(2) 0.0178(7) Uani 1 1 d . . . . .
C6 C 0.5451(3) 0.22865(12) 0.3640(2) 0.0196(7) Uani 1 1 d . . . . .
C15 C 0.8775(3) 0.32406(12) 0.5602(2) 0.0223(7) Uani 1 1 d . . . . .
H15 H 0.795071 0.330765 0.586566 0.027 Uiso 1 1 calc R U . . .
C8 C 0.8699(3) 0.18468(12) 0.4265(2) 0.0213(7) Uani 1 1 d . . . . .
C2 C 0.2261(3) 0.30957(13) 0.2389(2) 0.0248(8) Uani 1 1 d . . . . .
H2 H 0.158002 0.328442 0.206185 0.030 Uiso 1 1 calc R U . . .
C20 C 0.7990(3) 0.32323(12) 0.2694(2) 0.0199(7) Uani 1 1 d . . . . .
C19 C 1.0066(3) 0.30065(13) 0.4266(2) 0.0231(7) Uani 1 1 d . . . . .
H19 H 1.012970 0.291896 0.360414 0.028 Uiso 1 1 calc R U . . .
C27 C 0.5327(3) 0.46608(13) 0.2650(2) 0.0241(7) Uani 1 1 d . . . . .
C33 C 0.3470(3) 0.46340(13) 0.4188(2) 0.0246(8) Uani 1 1 d . . . . .
C5 C 0.4295(3) 0.25699(12) 0.3270(2) 0.0201(7) Uani 1 1 d . . . . .
C4 C 0.3222(3) 0.22918(13) 0.2904(3) 0.0250(8) Uani 1 1 d . . . . .
H4 H 0.318999 0.192088 0.296108 0.030 Uiso 1 1 calc R U . . .
C38 C 0.2588(3) 0.43520(14) 0.4734(3) 0.0291(8) Uani 1 1 d . . . . .
H38 H 0.262926 0.397995 0.474566 0.035 Uiso 1 1 calc R U . . .
C25 C 0.8164(3) 0.37594(13) 0.2462(2) 0.0245(7) Uani 1 1 d . . . . .
H25 H 0.787473 0.402464 0.288479 0.029 Uiso 1 1 calc R U . . .
C9 C 0.9397(3) 0.16468(13) 0.3516(3) 0.0270(8) Uani 1 1 d . . . . .
H9 H 0.901750 0.162797 0.288151 0.032 Uiso 1 1 calc R U . . .
C21 C 0.8383(3) 0.28519(13) 0.2049(2) 0.0234(7) Uani 1 1 d . . . . .
H21 H 0.825136 0.249159 0.218856 0.028 Uiso 1 1 calc R U . . .
C13 C 0.9221(4) 0.18754(13) 0.5192(3) 0.0284(8) Uani 1 1 d . . . . .
H13 H 0.872077 0.200606 0.570188 0.034 Uiso 1 1 calc R U . . .
C23 C 0.9150(4) 0.35162(14) 0.0996(3) 0.0299(8) Uani 1 1 d . . . . .
H23 H 0.955465 0.361324 0.041830 0.036 Uiso 1 1 calc R U . . .
C24 C 0.8752(3) 0.38960(14) 0.1624(3) 0.0292(8) Uani 1 1 d . . . . .
H24 H 0.888478 0.425546 0.147798 0.035 Uiso 1 1 calc R U . . .
C32 C 0.6050(3) 0.50888(13) 0.2986(3) 0.0292(8) Uani 1 1 d . . . . .
H32 H 0.609533 0.516965 0.365428 0.035 Uiso 1 1 calc R U . . .
C34 C 0.3408(3) 0.51778(13) 0.4194(3) 0.0285(8) Uani 1 1 d . . . . .
H34 H 0.399024 0.537659 0.382310 0.034 Uiso 1 1 calc R U . . .
C28 C 0.5318(4) 0.45370(15) 0.1674(3) 0.0309(8) Uani 1 1 d . . . . .
H28 H 0.485172 0.423842 0.144055 0.037 Uiso 1 1 calc R U . . .
C18 C 1.1182(3) 0.30364(13) 0.4849(3) 0.0268(8) Uani 1 1 d . . . . .
H18 H 1.200605 0.295999 0.459364 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2210(3) 0.25618(13) 0.2460(2) 0.0256(8) Uani 1 1 d . . . . .
H3 H 0.147285 0.237711 0.220050 0.031 Uiso 1 1 calc R U . . .
C16 C 0.9901(3) 0.32799(13) 0.6181(2) 0.0266(8) Uani 1 1 d . . . . .
H16 H 0.984840 0.337776 0.683867 0.032 Uiso 1 1 calc R U . . .
C22 C 0.8961(3) 0.29947(14) 0.1208(2) 0.0284(8) Uani 1 1 d . . . . .
H22 H 0.923091 0.273233 0.077223 0.034 Uiso 1 1 calc R U . . .
C37 C 0.1663(4) 0.46056(15) 0.5255(3) 0.0347(9) Uani 1 1 d . . . . .
H37 H 0.105258 0.440962 0.560614 0.042 Uiso 1 1 calc R U . . .
C26 C 0.2390(4) 0.41909(14) 0.2274(3) 0.0341(9) Uani 1 1 d . . . . .
H26A H 0.157680 0.414385 0.261265 0.051 Uiso 1 1 calc R U . . .
H26B H 0.227584 0.405960 0.161286 0.051 Uiso 1 1 calc R U . . .
H26C H 0.261418 0.456420 0.226038 0.051 Uiso 1 1 calc R U . . .
C17 C 1.1099(3) 0.31769(14) 0.5801(3) 0.0288(8) Uani 1 1 d . . . . .
H17 H 1.186953 0.320331 0.619976 0.035 Uiso 1 1 calc R U . . .
C36 C 0.1626(4) 0.51480(15) 0.5263(3) 0.0358(9) Uani 1 1 d . . . . .
H36 H 0.099904 0.532511 0.563028 0.043 Uiso 1 1 calc R U . . .
C10 C 1.0655(4) 0.14752(14) 0.3707(3) 0.0370(9) Uani 1 1 d . . . . .
H10 H 1.114882 0.133606 0.320140 0.044 Uiso 1 1 calc R U . . .
C35 C 0.2495(4) 0.54308(14) 0.4742(3) 0.0337(9) Uani 1 1 d . . . . .
H35 H 0.247110 0.580299 0.475652 0.040 Uiso 1 1 calc R U . . .
C30 C 0.6673(4) 0.52820(16) 0.1374(3) 0.0420(10) Uani 1 1 d . . . . .
H30 H 0.711798 0.549876 0.093760 0.050 Uiso 1 1 calc R U . . .
C12 C 1.0493(4) 0.17088(15) 0.5363(3) 0.0382(10) Uani 1 1 d . . . . .
H12 H 1.088366 0.173562 0.599278 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6705(4) 0.53966(15) 0.2339(3) 0.0389(10) Uani 1 1 d . . . . .
H31 H 0.718470 0.569270 0.256855 0.047 Uiso 1 1 calc R U . . .
C29 C 0.5988(4) 0.48487(16) 0.1043(3) 0.0401(10) Uani 1 1 d . . . . .
H29 H 0.597534 0.476342 0.037634 0.048 Uiso 1 1 calc R U . . .
C11 C 1.1194(4) 0.15045(15) 0.4624(3) 0.0413(10) Uani 1 1 d . . . . .
H11 H 1.205891 0.138296 0.475085 0.050 Uiso 1 1 calc R U . . .
Cl1 Cl 0.84895(15) 0.47115(6) -0.06632(10) 0.0778(4) Uani 1 1 d . . . . .
Cl2 Cl 0.9379(2) 0.45870(8) -0.25919(11) 0.1190(8) Uani 1 1 d . . . . .
C39 C 0.9744(5) 0.45394(19) -0.1396(3) 0.0595(13) Uani 1 1 d . . . . .
H39A H 1.050418 0.476683 -0.123816 0.071 Uiso 1 1 calc R U . . .
H39B H 1.000480 0.417362 -0.124854 0.071 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.4045(5) . ?
Cu1 P2 2.2257(9) . ?
Cu1 P1 2.2267(9) . ?
Cu1 N1 2.168(3) . ?
P2 C14 1.823(3) . ?
P2 C7 1.833(3) . ?
P2 C20 1.816(3) . ?
P1 N5 1.716(3) . ?
P1 C27 1.816(3) . ?
P1 C33 1.818(3) . ?
N1 C1 1.348(4) . ?
N1 C5 1.344(4) . ?
N4 N3 1.350(4) . ?
N4 C7 1.360(4) . ?
N4 C8 1.443(4) . ?
N2 N3 1.300(4) . ?
N2 C6 1.358(4) . ?
N5 C1 1.384(4) . ?
N5 C26 1.460(4) . ?
C1 C2 1.402(5) . ?
C14 C15 1.391(5) . ?
C14 C19 1.390(5) . ?
C7 C6 1.387(4) . ?
C6 C5 1.465(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(5) . ?
C8 C9 1.382(5) . ?
C8 C13 1.377(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.367(5) . ?
C20 C25 1.395(5) . ?
C20 C21 1.390(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.379(5) . ?
C27 C32 1.391(5) . ?
C27 C28 1.390(5) . ?
C33 C38 1.401(5) . ?
C33 C34 1.389(5) . ?
C5 C4 1.389(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.374(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.376(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.376(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.385(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(5) . ?
C23 C22 1.377(5) . ?
C24 H24 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.385(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.374(5) . ?
C3 H3 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.381(5) . ?
C22 H22 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.384(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C17 H17 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.374(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(6) . ?
C35 H35 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.369(6) . ?
C30 C29 1.379(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.378(6) . ?
C31 H31 0.9500 . ?
C29 H29 0.9500 . ?
C11 H11 0.9500 . ?
Cl1 C39 1.727(5) . ?
Cl2 C39 1.691(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 Br1 111.61(3) . . ?
P2 Cu1 P1 132.02(4) . . ?
P1 Cu1 Br1 114.61(3) . . ?
N1 Cu1 Br1 109.52(7) . . ?
N1 Cu1 P2 93.24(7) . . ?
N1 Cu1 P1 83.19(7) . . ?
C14 P2 Cu1 124.13(11) . . ?
C14 P2 C7 106.96(14) . . ?
C7 P2 Cu1 101.11(10) . . ?
C20 P2 Cu1 115.78(11) . . ?
C20 P2 C14 101.71(15) . . ?
C20 P2 C7 105.70(14) . . ?
N5 P1 Cu1 100.38(10) . . ?
N5 P1 C27 102.41(15) . . ?
N5 P1 C33 100.01(15) . . ?
C27 P1 Cu1 123.62(11) . . ?
C27 P1 C33 106.70(16) . . ?
C33 P1 Cu1 119.00(12) . . ?
C1 N1 Cu1 115.5(2) . . ?
C5 N1 Cu1 123.0(2) . . ?
C5 N1 C1 119.1(3) . . ?
N3 N4 C7 111.0(3) . . ?
N3 N4 C8 115.6(3) . . ?
C7 N4 C8 133.1(3) . . ?
N3 N2 C6 109.7(3) . . ?
N2 N3 N4 107.3(2) . . ?
C1 N5 P1 121.1(2) . . ?
C1 N5 C26 117.9(3) . . ?
C26 N5 P1 119.7(2) . . ?
N1 C1 N5 117.1(3) . . ?
N1 C1 C2 121.4(3) . . ?
N5 C1 C2 121.5(3) . . ?
C15 C14 P2 118.5(2) . . ?
C19 C14 P2 122.4(2) . . ?
C19 C14 C15 118.9(3) . . ?
N4 C7 P2 129.6(2) . . ?
N4 C7 C6 103.6(3) . . ?
C6 C7 P2 126.6(2) . . ?
N2 C6 C7 108.3(3) . . ?
N2 C6 C5 118.5(3) . . ?
C7 C6 C5 132.8(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C9 C8 N4 117.4(3) . . ?
C13 C8 N4 120.4(3) . . ?
C13 C8 C9 121.9(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.6 . . ?
C25 C20 P2 115.2(2) . . ?
C21 C20 P2 125.9(3) . . ?
C21 C20 C25 118.8(3) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C32 C27 P1 119.9(3) . . ?
C28 C27 P1 120.5(3) . . ?
C28 C27 C32 119.3(3) . . ?
C38 C33 P1 114.5(2) . . ?
C34 C33 P1 126.9(3) . . ?
C34 C33 C38 118.6(3) . . ?
N1 C5 C6 118.5(3) . . ?
N1 C5 C4 121.7(3) . . ?
C4 C5 C6 119.7(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4 120.5 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121.0(3) . . ?
C37 C38 H38 119.5 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9 120.7 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C8 C13 H13 120.8 . . ?
C8 C13 C12 118.4(4) . . ?
C12 C13 H13 120.8 . . ?
C24 C23 H23 120.1 . . ?
C24 C23 C22 119.9(3) . . ?
C22 C23 H23 120.1 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 H24 119.7 . . ?
C27 C32 H32 120.2 . . ?
C31 C32 C27 119.6(4) . . ?
C31 C32 H32 120.2 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.0 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C38 C37 H37 120.2 . . ?
C38 C37 C36 119.6(4) . . ?
C36 C37 H37 120.2 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.1(4) . . ?
C35 C36 H36 119.9 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C31 C30 H30 120.3 . . ?
C31 C30 C29 119.3(4) . . ?
C29 C30 H30 120.3 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.9 . . ?
C32 C31 H31 119.4 . . ?
C30 C31 C32 121.2(4) . . ?
C30 C31 H31 119.4 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.7 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
Cl1 C39 H39A 108.6 . . ?
Cl1 C39 H39B 108.6 . . ?
Cl2 C39 Cl1 114.7(3) . . ?
Cl2 C39 H39A 108.6 . . ?
Cl2 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P2 C14 C15 20.5(3) . . . . ?
Cu1 P2 C14 C19 -154.2(2) . . . . ?
Cu1 P2 C7 N4 -149.1(3) . . . . ?
Cu1 P2 C7 C6 25.7(3) . . . . ?
Cu1 P2 C20 C25 50.9(3) . . . . ?
Cu1 P2 C20 C21 -133.5(3) . . . . ?
Cu1 P1 N5 C1 2.9(3) . . . . ?
Cu1 P1 N5 C26 169.6(3) . . . . ?
Cu1 P1 C27 C32 -85.4(3) . . . . ?
Cu1 P1 C27 C28 87.7(3) . . . . ?
Cu1 P1 C33 C38 -47.2(3) . . . . ?
Cu1 P1 C33 C34 135.2(3) . . . . ?
Cu1 N1 C1 N5 19.4(4) . . . . ?
Cu1 N1 C1 C2 -161.4(2) . . . . ?
Cu1 N1 C5 C6 -26.4(4) . . . . ?
Cu1 N1 C5 C4 157.0(2) . . . . ?
P2 C14 C15 C16 -174.8(2) . . . . ?
P2 C14 C19 C18 175.8(3) . . . . ?
P2 C7 C6 N2 -176.1(2) . . . . ?
P2 C7 C6 C5 10.5(5) . . . . ?
P2 C20 C25 C24 173.8(3) . . . . ?
P2 C20 C21 C22 -173.8(3) . . . . ?
P1 N5 C1 N1 -14.9(4) . . . . ?
P1 N5 C1 C2 165.9(3) . . . . ?
P1 C27 C32 C31 175.8(3) . . . . ?
P1 C27 C28 C29 -175.3(3) . . . . ?
P1 C33 C38 C37 -176.8(3) . . . . ?
P1 C33 C34 C35 178.3(3) . . . . ?
N1 C1 C2 C3 2.0(5) . . . . ?
N1 C5 C4 C3 4.0(5) . . . . ?
N4 C7 C6 N2 -0.2(3) . . . . ?
N4 C7 C6 C5 -173.5(3) . . . . ?
N4 C8 C9 C10 -174.7(3) . . . . ?
N4 C8 C13 C12 175.6(3) . . . . ?
N2 C6 C5 N1 173.8(3) . . . . ?
N2 C6 C5 C4 -9.5(5) . . . . ?
N3 N4 C7 P2 176.0(2) . . . . ?
N3 N4 C7 C6 0.2(3) . . . . ?
N3 N4 C8 C9 76.5(4) . . . . ?
N3 N4 C8 C13 -97.8(4) . . . . ?
N3 N2 C6 C7 0.1(4) . . . . ?
N3 N2 C6 C5 174.5(3) . . . . ?
N5 P1 C27 C32 163.0(3) . . . . ?
N5 P1 C27 C28 -23.9(3) . . . . ?
N5 P1 C33 C38 60.7(3) . . . . ?
N5 P1 C33 C34 -117.0(3) . . . . ?
N5 C1 C2 C3 -178.9(3) . . . . ?
C1 N1 C5 C6 172.2(3) . . . . ?
C1 N1 C5 C4 -4.4(5) . . . . ?
C1 C2 C3 C4 -2.3(5) . . . . ?
C14 P2 C7 N4 -18.0(3) . . . . ?
C14 P2 C7 C6 156.8(3) . . . . ?
C14 P2 C20 C25 -86.5(3) . . . . ?
C14 P2 C20 C21 89.0(3) . . . . ?
C14 C15 C16 C17 -0.7(5) . . . . ?
C14 C19 C18 C17 -1.8(5) . . . . ?
C7 P2 C14 C15 -96.3(3) . . . . ?
C7 P2 C14 C19 89.1(3) . . . . ?
C7 P2 C20 C25 161.9(2) . . . . ?
C7 P2 C20 C21 -22.5(3) . . . . ?
C7 N4 N3 N2 -0.1(4) . . . . ?
C7 N4 C8 C9 -97.4(4) . . . . ?
C7 N4 C8 C13 88.3(4) . . . . ?
C7 C6 C5 N1 -13.3(5) . . . . ?
C7 C6 C5 C4 163.3(3) . . . . ?
C6 N2 N3 N4 0.0(4) . . . . ?
C6 C5 C4 C3 -172.5(3) . . . . ?
C15 C14 C19 C18 1.2(5) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C8 N4 N3 N2 -175.4(3) . . . . ?
C8 N4 C7 P2 -9.9(5) . . . . ?
C8 N4 C7 C6 174.3(3) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C8 C13 C12 C11 -2.1(5) . . . . ?
C20 P2 C14 C15 153.1(3) . . . . ?
C20 P2 C14 C19 -21.5(3) . . . . ?
C20 P2 C7 N4 89.8(3) . . . . ?
C20 P2 C7 C6 -95.3(3) . . . . ?
C20 C25 C24 C23 1.4(5) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C19 C14 C15 C16 0.0(5) . . . . ?
C19 C18 C17 C16 1.1(5) . . . . ?
C27 P1 N5 C1 131.0(3) . . . . ?
C27 P1 N5 C26 -62.3(3) . . . . ?
C27 P1 C33 C38 167.0(3) . . . . ?
C27 P1 C33 C34 -10.7(4) . . . . ?
C27 C32 C31 C30 -1.2(6) . . . . ?
C27 C28 C29 C30 0.3(6) . . . . ?
C33 P1 N5 C1 -119.3(3) . . . . ?
C33 P1 N5 C26 47.4(3) . . . . ?
C33 P1 C27 C32 58.4(3) . . . . ?
C33 P1 C27 C28 -128.5(3) . . . . ?
C33 C38 C37 C36 -2.0(6) . . . . ?
C33 C34 C35 C36 -1.6(5) . . . . ?
C5 N1 C1 N5 -177.8(3) . . . . ?
C5 N1 C1 C2 1.4(5) . . . . ?
C5 C4 C3 C2 -0.6(5) . . . . ?
C38 C33 C34 C35 0.7(5) . . . . ?
C38 C37 C36 C35 1.1(6) . . . . ?
C25 C20 C21 C22 1.6(5) . . . . ?
C9 C8 C13 C12 1.5(5) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C21 C20 C25 C24 -2.1(5) . . . . ?
C13 C8 C9 C10 -0.5(5) . . . . ?
C13 C12 C11 C10 1.6(6) . . . . ?
C24 C23 C22 C21 -0.4(5) . . . . ?
C32 C27 C28 C29 -2.2(5) . . . . ?
C34 C33 C38 C37 1.1(5) . . . . ?
C28 C27 C32 C31 2.6(5) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C37 C36 C35 C34 0.7(6) . . . . ?
C26 N5 C1 N1 178.1(3) . . . . ?
C26 N5 C1 C2 -1.1(5) . . . . ?
C31 C30 C29 C28 1.2(6) . . . . ?
C29 C30 C31 C32 -0.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_comp_3_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2236225'
loop_
_audit_author_name
_audit_author_address
'Sonu Sheokand'
;IIT Bombay
India
;
_audit_update_record             
;
2023-06-14 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;
_audit_creation_date             2023-06-12
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.04.26 svn.r751481ca for OlexSys, GUI svn.r6781)
;
_chemical_formula_moiety         'C38 H31 Br0.179 Cu I0.821 N5 P2, 2(C2 H3 N)'
_chemical_formula_sum            'C42 H37 Br0.179 Cu I0.821 N7 P2'
_chemical_formula_weight         883.864
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
Br -0.38188 2.46625 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
C 0.00313 0.00162 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)'
brennan
Cu 0.32831 1.27084 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)'
brennan
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)'
brennan
I -0.43777 1.82087 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
N 0.00612 0.00332 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)'
brennan
P 0.10265 0.09519 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)'
brennan

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.2428(10)
_cell_length_b                   26.910(2)
_cell_length_c                   14.2499(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.008(3)
_cell_angle_gamma                90
_cell_volume                     3912.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.35
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1181 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.8733.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       block
_exptl_crystal_F_000             1788.913
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.058
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            127660
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9996
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.09
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9996
_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              9
_reflns_limit_h_min              -12
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -9
_reflns_number_gt                6411
_reflns_number_total             7709
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX4 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.4708
_refine_diff_density_min         -0.4583
_refine_diff_density_rms         0.1021
_refine_ls_d_res_high            0.8106
_refine_ls_d_res_low             9.7655
_refine_ls_goodness_of_fit_ref   1.0848
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    70
_refine_ls_number_parameters     485
_refine_ls_number_reflns         7709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.0848
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+4.8841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0697
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(Br1)
3. Others
 Sof(Br1)=1-FVAR(1)
 Sof(I1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32), C38(H38), C37(H37), C36(H36), C35(H35), C34(H34),
  C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C19(H19), C18(H18), C17(H17), C16(H16), C15(H15)
4.b Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C39(H39a,H39b,H39c), C41(H41a,H41b,H41c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
I1 I 0.59056(11) 0.84465(4) 0.38202(6) 0.02654(14) Uani 0.821(4) . P 1
Cu1 Cu 0.54407(3) 0.858208(12) 0.55569(2) 0.02131(10) Uani 1.000000 . . .
P2 P 0.37576(7) 0.81189(2) 0.59379(5) 0.01927(15) Uani 1.000000 . . .
P1 P 0.63540(7) 0.92555(3) 0.62301(5) 0.02300(16) Uani 1.000000 . . .
N1 N 0.6870(2) 0.82010(8) 0.65041(15) 0.0208(5) Uani 1.000000 . . .
N5 N 0.7702(2) 0.89938(8) 0.68531(16) 0.0249(5) Uani 1.000000 . . .
N2 N 0.6030(2) 0.69016(9) 0.60820(18) 0.0294(6) Uani 1.000000 . . .
N3 N 0.4912(2) 0.66915(9) 0.58086(18) 0.0319(6) Uani 1.000000 . . .
N4 N 0.3990(2) 0.70531(8) 0.57415(16) 0.0238(5) Uani 1.000000 . . .
N6 N 0.9532(4) 0.96921(18) 1.1873(3) 0.0872(14) Uani 1.000000 . . .
N7 N 0.2330(4) 0.94144(13) 0.0278(3) 0.0633(10) Uani 1.000000 . . .
C20 C 0.3200(3) 0.82046(10) 0.71074(18) 0.0210(6) Uani 1.000000 . . .
C21 C 0.2957(3) 0.86938(10) 0.73663(19) 0.0246(6) Uani 1.000000 . . .
H21 H 0.3164(3) 0.89585(10) 0.69638(19) 0.0295(7) Uiso 1.000000 R . .
C22 C 0.2419(3) 0.87983(11) 0.8199(2) 0.0282(6) Uani 1.000000 . . .
H22 H 0.2241(3) 0.91324(11) 0.8361(2) 0.0339(8) Uiso 1.000000 R . .
C23 C 0.2140(3) 0.84137(12) 0.8800(2) 0.0321(7) Uani 1.000000 . . .
H23 H 0.1766(3) 0.84839(12) 0.9372(2) 0.0385(8) Uiso 1.000000 R . .
C24 C 0.2409(3) 0.79283(11) 0.8564(2) 0.0312(7) Uani 1.000000 . . .
H24 H 0.2236(3) 0.76658(11) 0.8981(2) 0.0375(8) Uiso 1.000000 R . .
C25 C 0.2930(3) 0.78232(11) 0.77189(19) 0.0265(6) Uani 1.000000 . . .
H25 H 0.3104(3) 0.74885(11) 0.75578(19) 0.0318(8) Uiso 1.000000 R . .
C7 C 0.4523(3) 0.75066(10) 0.59704(18) 0.0206(6) Uani 1.000000 . . .
C6 C 0.5844(3) 0.73993(10) 0.61872(19) 0.0221(6) Uani 1.000000 . . .
C5 C 0.6963(3) 0.77033(10) 0.65769(19) 0.0227(6) Uani 1.000000 . . .
C1 C 0.7841(3) 0.84834(10) 0.69232(18) 0.0224(6) Uani 1.000000 . . .
C26 C 0.8733(3) 0.93111(11) 0.7317(2) 0.0322(7) Uani 1.000000 . . .
H26a H 0.8825(14) 0.9240(5) 0.7994(3) 0.0483(10) Uiso 1.000000 GR . .
H26b H 0.9565(5) 0.9244(5) 0.7051(10) 0.0483(10) Uiso 1.000000 GR . .
H26c H 0.8496(10) 0.96611(11) 0.7217(12) 0.0483(10) Uiso 1.000000 GR . .
C27 C 0.7149(3) 0.97204(10) 0.55381(19) 0.0259(6) Uani 1.000000 . . .
C28 C 0.7936(3) 0.95369(12) 0.4867(2) 0.0328(7) Uani 1.000000 . . .
H28 H 0.8029(3) 0.91883(12) 0.4791(2) 0.0393(8) Uiso 1.000000 R . .
C29 C 0.8580(3) 0.98587(14) 0.4313(2) 0.0423(8) Uani 1.000000 . . .
H29 H 0.9117(3) 0.97322(14) 0.3857(2) 0.0508(10) Uiso 1.000000 R . .
C30 C 0.8444(3) 1.03650(14) 0.4422(3) 0.0470(9) Uani 1.000000 . . .
H30 H 0.8898(3) 1.05865(14) 0.4046(3) 0.0564(11) Uiso 1.000000 R . .
C31 C 0.7663(4) 1.05501(13) 0.5068(3) 0.0468(9) Uani 1.000000 . . .
H31 H 0.7567(4) 1.08993(13) 0.5131(3) 0.0562(11) Uiso 1.000000 R . .
C32 C 0.7008(3) 1.02324(11) 0.5630(2) 0.0366(8) Uani 1.000000 . . .
H32 H 0.6464(3) 1.03633(11) 0.6078(2) 0.0439(9) Uiso 1.000000 R . .
C33 C 0.5564(3) 0.95973(10) 0.7130(2) 0.0250(6) Uani 1.000000 . . .
C38 C 0.5809(3) 0.94693(11) 0.8078(2) 0.0292(7) Uani 1.000000 . . .
H38 H 0.6458(3) 0.92281(11) 0.8262(2) 0.0351(8) Uiso 1.000000 R . .
C37 C 0.5106(3) 0.96932(12) 0.8752(2) 0.0383(8) Uani 1.000000 . . .
H37 H 0.5276(3) 0.96045(12) 0.9397(2) 0.0459(9) Uiso 1.000000 R . .
C36 C 0.4165(3) 1.00426(12) 0.8492(2) 0.0388(8) Uani 1.000000 . . .
H36 H 0.3694(3) 1.01972(12) 0.8957(2) 0.0466(9) Uiso 1.000000 R . .
C35 C 0.3902(3) 1.01701(12) 0.7553(2) 0.0377(8) Uani 1.000000 . . .
H35 H 0.3252(3) 1.04119(12) 0.7373(2) 0.0453(9) Uiso 1.000000 R . .
C34 C 0.4592(3) 0.99427(11) 0.6880(2) 0.0312(7) Uani 1.000000 . . .
H34 H 0.4396(3) 1.00248(11) 0.6235(2) 0.0374(8) Uiso 1.000000 R . .
C2 C 0.8950(3) 0.82683(11) 0.7417(2) 0.0274(6) Uani 1.000000 . . .
H2 H 0.9622(3) 0.84709(11) 0.7717(2) 0.0328(8) Uiso 1.000000 R . .
C3 C 0.9040(3) 0.77608(11) 0.7455(2) 0.0313(7) Uani 1.000000 . . .
H3 H 0.9789(3) 0.76087(11) 0.7775(2) 0.0376(8) Uiso 1.000000 R . .
C4 C 0.8046(3) 0.74689(11) 0.7031(2) 0.0296(7) Uani 1.000000 . . .
H4 H 0.8103(3) 0.71166(11) 0.7050(2) 0.0355(8) Uiso 1.000000 R . .
C8 C 0.2650(3) 0.68928(10) 0.5525(2) 0.0254(6) Uani 1.000000 . . .
C9 C 0.2083(3) 0.69083(10) 0.4607(2) 0.0313(7) Uani 1.000000 . . .
H9 H 0.2547(3) 0.70426(10) 0.4116(2) 0.0375(8) Uiso 1.000000 R . .
C10 C 0.0825(3) 0.67237(12) 0.4420(2) 0.0408(8) Uani 1.000000 . . .
H10 H 0.0412(3) 0.67361(12) 0.3797(2) 0.0490(10) Uiso 1.000000 R . .
C11 C 0.0173(4) 0.65227(13) 0.5131(3) 0.0472(9) Uani 1.000000 . . .
H11 H -0.0684(4) 0.63921(13) 0.4994(3) 0.0566(11) Uiso 1.000000 R . .
C12 C 0.0745(3) 0.65082(13) 0.6038(3) 0.0452(9) Uani 1.000000 . . .
H12 H 0.0279(3) 0.63715(13) 0.6525(3) 0.0542(10) Uiso 1.000000 R . .
C13 C 0.1996(3) 0.66920(11) 0.6244(2) 0.0343(7) Uani 1.000000 . . .
H13 H 0.2400(3) 0.66808(11) 0.6870(2) 0.0412(9) Uiso 1.000000 R . .
C14 C 0.2217(3) 0.80789(10) 0.51856(19) 0.0207(6) Uani 1.000000 . . .
C19 C 0.1016(3) 0.80357(11) 0.5559(2) 0.0287(6) Uani 1.000000 . . .
H19 H 0.0984(3) 0.79797(11) 0.6215(2) 0.0344(8) Uiso 1.000000 R . .
C18 C -0.0138(3) 0.80739(12) 0.4980(2) 0.0369(8) Uani 1.000000 . . .
H18 H -0.0956(3) 0.80457(12) 0.5242(2) 0.0443(9) Uiso 1.000000 R . .
C17 C -0.0109(3) 0.81523(12) 0.4027(2) 0.0337(7) Uani 1.000000 . . .
H17 H -0.0904(3) 0.81843(12) 0.3635(2) 0.0405(9) Uiso 1.000000 R . .
C16 C 0.1087(3) 0.81845(12) 0.3643(2) 0.0347(7) Uani 1.000000 . . .
H16 H 0.1113(3) 0.82306(12) 0.2984(2) 0.0417(9) Uiso 1.000000 R . .
C15 C 0.2249(3) 0.81492(11) 0.4223(2) 0.0303(7) Uani 1.000000 . . .
H15 H 0.3067(3) 0.81733(11) 0.3959(2) 0.0364(8) Uiso 1.000000 R . .
C39 C 0.8821(4) 0.94268(14) 1.0168(3) 0.0547(10) Uani 1.000000 . . .
H39a H 0.8161(19) 0.9163(7) 1.0167(3) 0.0820(15) Uiso 1.000000 GR . .
H39b H 0.845(2) 0.9715(3) 0.9820(6) 0.0820(15) Uiso 1.000000 GR . .
H39c H 0.9584(6) 0.9305(9) 0.9866(6) 0.0820(15) Uiso 1.000000 GR . .
C40 C 0.9223(4) 0.95703(16) 1.1131(3) 0.0572(10) Uani 1.000000 . . .
C42 C 0.2483(4) 0.93035(13) 0.1051(3) 0.0443(9) Uani 1.000000 . . .
C41 C 0.2669(4) 0.91593(14) 0.2021(3) 0.0529(10) Uani 1.000000 . . .
H41a H 0.263(3) 0.87963(15) 0.2067(3) 0.0793(15) Uiso 1.000000 GR . .
H41b H 0.3526(11) 0.9276(8) 0.2292(5) 0.0793(15) Uiso 1.000000 GR . .
H41c H 0.1978(15) 0.9306(8) 0.2365(4) 0.0793(15) Uiso 1.000000 GR . .
Br1 Br 0.5968(9) 0.8385(3) 0.3949(5) 0.02654(14) Uani 0.179(4) . P 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
I1 Cu1 2.5865(11) . y
Cu1 P2 2.2325(8) . y
Cu1 P1 2.2188(8) . y
Cu1 N1 2.161(2) . y
Cu1 Br1 2.457(8) . y
P2 C20 1.823(3) . ?
P2 C7 1.823(3) . ?
P2 C14 1.832(3) . ?
P1 N5 1.725(2) . ?
P1 C27 1.828(3) . ?
P1 C33 1.823(3) . ?
N1 C5 1.346(3) . ?
N1 C1 1.349(3) . ?
N5 C1 1.384(4) . ?
N5 C26 1.470(3) . ?
N2 N3 1.306(3) . ?
N2 C6 1.363(3) . ?
N3 N4 1.353(3) . ?
N4 C7 1.364(3) . ?
N4 C8 1.447(3) . ?
N6 C40 1.125(5) . ?
N7 C42 1.139(5) . ?
C20 C21 1.395(4) . ?
C20 C25 1.390(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(4) . ?
C25 H25 0.9500 . ?
C7 C6 1.392(4) . ?
C6 C5 1.477(4) . ?
C5 C4 1.386(4) . ?
C1 C2 1.407(4) . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C27 C28 1.394(4) . ?
C27 C32 1.393(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.365(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(4) . ?
C32 H32 0.9500 . ?
C33 C38 1.396(4) . ?
C33 C34 1.386(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.388(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.374(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.384(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.383(4) . ?
C34 H34 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.370(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9500 . ?
C8 C9 1.384(4) . ?
C8 C13 1.383(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(4) . ?
C13 H13 0.9500 . ?
C14 C19 1.388(4) . ?
C14 C15 1.388(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.377(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.388(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.392(4) . ?
C15 H15 0.9500 . ?
C39 H39a 0.9800 . ?
C39 H39b 0.9800 . ?
C39 H39c 0.9800 . ?
C39 C40 1.450(6) . ?
C42 C41 1.431(5) . ?
C41 H41a 0.9800 . ?
C41 H41b 0.9800 . ?
C41 H41c 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 I1 111.38(3) . . y
P1 Cu1 I1 115.03(3) . . y
P1 Cu1 P2 131.01(3) . . y
N1 Cu1 I1 111.06(6) . . y
N1 Cu1 P2 94.51(6) . . y
N1 Cu1 P1 83.14(6) . . y
Br1 Cu1 I1 4.88(18) . . y
Br1 Cu1 P2 110.1(2) . . y
Br1 Cu1 P1 117.4(2) . . y
Br1 Cu1 N1 106.73(19) . . y
C20 P2 Cu1 117.51(9) . . ?
C7 P2 Cu1 99.87(9) . . ?
C7 P2 C20 105.03(12) . . ?
C14 P2 Cu1 122.31(9) . . ?
C14 P2 C20 102.71(12) . . ?
C14 P2 C7 107.94(12) . . ?
N5 P1 Cu1 100.21(8) . . ?
C27 P1 Cu1 121.11(9) . . ?
C27 P1 N5 100.55(12) . . ?
C33 P1 Cu1 121.32(9) . . ?
C33 P1 N5 103.20(12) . . ?
C33 P1 C27 106.25(13) . . ?
C5 N1 Cu1 124.05(18) . . ?
C1 N1 Cu1 116.23(17) . . ?
C1 N1 C5 118.8(2) . . ?
C1 N5 P1 121.01(19) . . ?
C26 N5 P1 120.38(19) . . ?
C26 N5 C1 118.6(2) . . ?
C6 N2 N3 109.3(2) . . ?
N4 N3 N2 107.3(2) . . ?
C7 N4 N3 111.4(2) . . ?
C8 N4 N3 116.4(2) . . ?
C8 N4 C7 132.0(2) . . ?
C21 C20 P2 116.0(2) . . ?
C25 C20 P2 125.1(2) . . ?
C25 C20 C21 118.8(2) . . ?
H21 C21 C20 119.56(16) . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21 119.56(17) . . ?
H22 C22 C21 120.10(17) . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.10(17) . . ?
H23 C23 C22 120.05(17) . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.05(17) . . ?
H24 C24 C23 119.89(17) . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.89(17) . . ?
C24 C25 C20 120.4(3) . . ?
H25 C25 C20 119.81(16) . . ?
H25 C25 C24 119.81(17) . . ?
N4 C7 P2 129.8(2) . . ?
C6 C7 P2 126.9(2) . . ?
C6 C7 N4 103.2(2) . . ?
C7 C6 N2 108.8(2) . . ?
C5 C6 N2 118.3(2) . . ?
C5 C6 C7 132.6(2) . . ?
C6 C5 N1 118.3(2) . . ?
C4 C5 N1 122.5(3) . . ?
C4 C5 C6 119.1(3) . . ?
N5 C1 N1 117.4(2) . . ?
C2 C1 N1 121.4(3) . . ?
C2 C1 N5 121.2(2) . . ?
H26a C26 N5 109.5 . . ?
H26b C26 N5 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 N5 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
C28 C27 P1 116.1(2) . . ?
C32 C27 P1 124.9(2) . . ?
C32 C27 C28 119.1(3) . . ?
H28 C28 C27 119.84(17) . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.8(2) . . ?
H29 C29 C28 120.1(2) . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.1(2) . . ?
H30 C30 C29 119.8(2) . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.8(2) . . ?
H31 C31 C30 119.8(2) . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.8(2) . . ?
C31 C32 C27 119.8(3) . . ?
H32 C32 C27 120.11(18) . . ?
H32 C32 C31 120.1(2) . . ?
C38 C33 P1 120.2(2) . . ?
C34 C33 P1 120.7(2) . . ?
C34 C33 C38 118.5(3) . . ?
H38 C38 C33 119.88(17) . . ?
C37 C38 C33 120.2(3) . . ?
C37 C38 H38 119.88(19) . . ?
H37 C37 C38 119.88(19) . . ?
C36 C37 C38 120.2(3) . . ?
C36 C37 H37 119.88(19) . . ?
H36 C36 C37 119.87(19) . . ?
C35 C36 C37 120.3(3) . . ?
C35 C36 H36 119.87(19) . . ?
H35 C35 C36 120.27(19) . . ?
C34 C35 C36 119.5(3) . . ?
C34 C35 H35 120.27(19) . . ?
C35 C34 C33 121.2(3) . . ?
H34 C34 C33 119.38(17) . . ?
H34 C34 C35 119.38(19) . . ?
H2 C2 C1 120.68(17) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.68(17) . . ?
H3 C3 C2 119.86(17) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.86(17) . . ?
C3 C4 C5 118.3(3) . . ?
H4 C4 C5 120.84(17) . . ?
H4 C4 C3 120.84(17) . . ?
C9 C8 N4 120.3(3) . . ?
C13 C8 N4 118.0(3) . . ?
C13 C8 C9 121.5(3) . . ?
H9 C9 C8 120.77(18) . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 H9 120.8(2) . . ?
H10 C10 C9 119.8(2) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8(2) . . ?
H11 C11 C10 119.6(2) . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.6(2) . . ?
H12 C12 C11 119.9(2) . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9(2) . . ?
C12 C13 C8 118.9(3) . . ?
H13 C13 C8 120.57(18) . . ?
H13 C13 C12 120.6(2) . . ?
C19 C14 P2 121.9(2) . . ?
C15 C14 P2 118.5(2) . . ?
C15 C14 C19 119.2(3) . . ?
H19 C19 C14 119.86(17) . . ?
C18 C19 C14 120.3(3) . . ?
C18 C19 H19 119.86(18) . . ?
H18 C18 C19 119.71(18) . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.71(18) . . ?
H17 C17 C18 120.21(18) . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 H17 120.21(18) . . ?
H16 C16 C17 119.98(18) . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 119.98(18) . . ?
C16 C15 C14 120.2(3) . . ?
H15 C15 C14 119.88(16) . . ?
H15 C15 C16 119.88(18) . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
C40 C39 H39a 109.5 . . ?
C40 C39 H39b 109.5 . . ?
C40 C39 H39c 109.5 . . ?
C39 C40 N6 178.5(5) . . ?
C41 C42 N7 179.4(4) . . ?
H41a C41 C42 109.5 . . ?
H41b C41 C42 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C42 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C5 C6 -16.6(2) . . . . ?
Cu1 N1 C5 C4 165.8(2) . . . . ?
Cu1 N1 C1 N5 11.86(19) . . . . ?
Cu1 N1 C1 C2 -168.43(18) . . . . ?
P2 C20 C21 C22 174.1(2) . . . . ?
P2 C20 C25 C24 -174.7(2) . . . . ?
P2 C7 N4 N3 176.2(2) . . . . ?
P2 C7 N4 C8 -9.5(3) . . . . ?
P2 C7 C6 N2 -176.6(2) . . . . ?
P2 C7 C6 C5 10.3(3) . . . . ?
P2 C14 C19 C18 171.2(2) . . . . ?
P2 C14 C15 C16 -171.9(2) . . . . ?
P1 N5 C1 N1 -1.4(2) . . . . ?
P1 N5 C1 C2 178.9(2) . . . . ?
P1 C27 C28 C29 -179.8(2) . . . . ?
P1 C27 C32 C31 179.8(3) . . . . ?
P1 C33 C38 C37 -173.2(2) . . . . ?
P1 C33 C34 C35 173.9(2) . . . . ?
N1 C5 C6 N2 166.6(2) . . . . ?
N1 C5 C6 C7 -20.9(3) . . . . ?
N1 C5 C4 C3 2.6(3) . . . . ?
N1 C1 N5 C26 178.9(2) . . . . ?
N1 C1 C2 C3 0.9(3) . . . . ?
N5 C1 C2 C3 -179.4(3) . . . . ?
N2 N3 N4 C7 0.4(3) . . . . ?
N2 N3 N4 C8 -174.9(2) . . . . ?
N2 C6 C7 N4 -0.1(2) . . . . ?
N2 C6 C5 C4 -15.7(3) . . . . ?
N3 N4 C7 C6 -0.2(2) . . . . ?
N3 N4 C8 C9 -97.2(3) . . . . ?
N3 N4 C8 C13 78.2(3) . . . . ?
N4 C7 C6 C5 -173.15(19) . . . . ?
N4 C8 C9 C10 176.2(3) . . . . ?
N4 C8 C13 C12 -175.9(3) . . . . ?
C20 C21 C22 C23 1.4(3) . . . . ?
C20 C25 C24 C23 0.7(3) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 C23 C24 C25 -1.4(3) . . . . ?
C7 C6 C5 C4 156.8(3) . . . . ?
C6 C5 C4 C3 -175.0(3) . . . . ?
C5 C4 C3 C2 -0.5(3) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C27 C32 C31 C30 0.1(4) . . . . ?
C28 C29 C30 C31 -0.8(4) . . . . ?
C29 C30 C31 C32 0.8(4) . . . . ?
C33 C38 C37 C36 -0.0(3) . . . . ?
C33 C34 C35 C36 -1.5(4) . . . . ?
C38 C37 C36 C35 0.7(4) . . . . ?
C37 C36 C35 C34 0.1(4) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C8 C13 C12 C11 0.5(4) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C14 C19 C18 C17 0.4(3) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C19 C18 C17 C16 1.2(4) . . . . ?
C18 C17 C16 C15 -1.5(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
