# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_cubr224
_database_code_depnum_ccdc_archive 'CCDC 2257258'
loop_
_audit_author_name
_audit_author_address
'Jing-Li Qi'
;yangzhou university
China
;
_audit_update_record             
;
2023-04-18 deposited with the CCDC.	2023-10-30 downloaded from the CCDC.
;
_audit_creation_date             2023-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Cu2, 2(C20 H20 P)'
_chemical_formula_sum            'C40 H40 Br4 Cu2 P2'
_chemical_formula_weight         1029.38
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.8726(4)
_cell_length_b                   20.0303(9)
_cell_length_c                   11.3005(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.7890(10)
_cell_angle_gamma                90
_cell_volume                     2001.32(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8075
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.61
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.163
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0671 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.8632.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32201
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_min         2.075
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2906
_reflns_number_total             5002
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         5002
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      0.999
_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)+(0.0272P)²+1.1822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0795
_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:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C4(H4), C16(H16), C14(H14), C8(H8), C17(H17), C18(H18), C19(H19),
 C10(H10), C5(H5), C12(H12), C13(H13), C7(H7), C6(H6), C11(H11)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.05279(4) 0.64750(2) 0.80297(3) 0.05432(12) Uani 1 1 d . . . . .
Br2 Br 0.21151(5) 0.47509(2) 0.98671(4) 0.06407(14) Uani 1 1 d . . . . .
Cu1 Cu 0.01874(6) 0.55694(2) 0.92612(4) 0.06604(16) Uani 1 1 d . . . . .
P1 P 0.31744(9) 0.32209(4) 0.59458(7) 0.0355(2) Uani 1 1 d . . . . .
C15 C 0.1538(3) 0.36927(15) 0.6247(3) 0.0355(7) Uani 1 1 d . . . . .
C9 C 0.4466(3) 0.31888(16) 0.7258(3) 0.0384(8) Uani 1 1 d . . . . .
C3 C 0.4097(4) 0.36310(15) 0.4792(3) 0.0381(8) Uani 1 1 d . . . . .
C20 C 0.0316(4) 0.33824(17) 0.6698(3) 0.0446(8) Uani 1 1 d . . . . .
H20 H 0.029322 0.292045 0.677677 0.054 Uiso 1 1 calc R U . . .
C2 C 0.2644(4) 0.23789(16) 0.5528(3) 0.0458(8) Uani 1 1 d . . . . .
H2A H 0.355248 0.213341 0.538192 0.055 Uiso 1 1 calc R U . . .
H2B H 0.221031 0.216787 0.619386 0.055 Uiso 1 1 calc R U . . .
C4 C 0.3275(4) 0.38079(17) 0.3740(3) 0.0484(9) Uani 1 1 d . . . . .
H4 H 0.223837 0.373183 0.364276 0.058 Uiso 1 1 calc R U . . .
C16 C 0.1542(4) 0.43808(17) 0.6129(3) 0.0486(9) Uani 1 1 d . . . . .
H16 H 0.235381 0.459184 0.581696 0.058 Uiso 1 1 calc R U . . .
C14 C 0.5501(4) 0.26682(17) 0.7439(3) 0.0508(9) Uani 1 1 d . . . . .
H14 H 0.550087 0.231873 0.689726 0.061 Uiso 1 1 calc R U . . .
C8 C 0.5632(4) 0.37540(17) 0.4925(3) 0.0480(9) Uani 1 1 d . . . . .
H8 H 0.618508 0.364223 0.563295 0.058 Uiso 1 1 calc R U . . .
C17 C 0.0351(4) 0.47542(18) 0.6473(3) 0.0555(10) Uani 1 1 d . . . . .
H17 H 0.036119 0.521633 0.639495 0.067 Uiso 1 1 calc R U . . .
C18 C -0.0834(4) 0.4449(2) 0.6923(3) 0.0586(10) Uani 1 1 d . . . . .
H18 H -0.163278 0.470239 0.716171 0.070 Uiso 1 1 calc R U . . .
C19 C -0.0866(4) 0.3766(2) 0.7030(3) 0.0613(10) Uani 1 1 d . . . . .
H19 H -0.169382 0.356077 0.732916 0.074 Uiso 1 1 calc R U . . .
C10 C 0.4475(4) 0.36987(19) 0.8073(3) 0.0555(10) Uani 1 1 d . . . . .
H10 H 0.378172 0.404620 0.796482 0.067 Uiso 1 1 calc R U . . .
C5 C 0.4009(5) 0.40977(18) 0.2839(3) 0.0608(11) Uani 1 1 d . . . . .
H5 H 0.346165 0.421793 0.213351 0.073 Uiso 1 1 calc R U . . .
C12 C 0.6534(4) 0.3183(3) 0.9224(3) 0.0673(12) Uani 1 1 d . . . . .
H12 H 0.723494 0.318247 0.988350 0.081 Uiso 1 1 calc R U . . .
C13 C 0.6520(4) 0.2674(2) 0.8422(4) 0.0622(11) Uani 1 1 d . . . . .
H13 H 0.720975 0.232597 0.854273 0.075 Uiso 1 1 calc R U . . .
C7 C 0.6351(5) 0.40412(19) 0.4018(4) 0.0636(11) Uani 1 1 d . . . . .
H7 H 0.738688 0.412053 0.411287 0.076 Uiso 1 1 calc R U . . .
C1 C 0.1531(5) 0.23169(18) 0.4447(3) 0.0640(11) Uani 1 1 d . . . . .
H1A H 0.196364 0.250528 0.377088 0.096 Uiso 1 1 calc R U . . .
H1B H 0.061823 0.255169 0.458249 0.096 Uiso 1 1 calc R U . . .
H1C H 0.130416 0.185418 0.429893 0.096 Uiso 1 1 calc R U . . .
C6 C 0.5540(5) 0.42095(19) 0.2979(4) 0.0667(12) Uani 1 1 d . . . . .
H6 H 0.602735 0.440030 0.236441 0.080 Uiso 1 1 calc R U . . .
C11 C 0.5521(5) 0.3693(2) 0.9059(3) 0.0685(12) Uani 1 1 d . . . . .
H11 H 0.553045 0.403928 0.960842 0.082 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 2.3213(6) . ?
Br2 Cu1 2.4273(7) 3_567 ?
Br2 Cu1 2.4262(6) . ?
Cu1 Cu1 2.8627(10) 3_567 ?
P1 C15 1.789(3) . ?
P1 C9 1.798(3) . ?
P1 C3 1.795(3) . ?
P1 C2 1.803(3) . ?
C15 C20 1.383(4) . ?
C15 C16 1.385(4) . ?
C9 C14 1.393(5) . ?
C9 C10 1.375(5) . ?
C3 C4 1.388(4) . ?
C3 C8 1.380(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.377(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.511(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.372(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.378(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.352(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(5) . ?
C19 H19 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.389(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.364(6) . ?
C12 C11 1.364(6) . ?
C13 H13 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.368(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C6 H6 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
Cu1 Br2 Cu1 72.29(2) . 3_567 ?
Br1 Cu1 Br2 127.30(3) . 3_567 ?
Br1 Cu1 Br2 124.98(3) . . ?
Br1 Cu1 Cu1 178.45(3) . 3_567 ?
Br2 Cu1 Br2 107.71(2) . 3_567 ?
Br2 Cu1 Cu1 53.874(19) . 3_567 ?
Br2 Cu1 Cu1 53.838(19) 3_567 3_567 ?
C15 P1 C9 109.50(14) . . ?
C15 P1 C3 108.84(14) . . ?
C15 P1 C2 110.23(15) . . ?
C9 P1 C2 108.47(16) . . ?
C3 P1 C9 108.49(15) . . ?
C3 P1 C2 111.28(15) . . ?
C20 C15 P1 120.4(2) . . ?
C20 C15 C16 119.4(3) . . ?
C16 C15 P1 119.9(2) . . ?
C14 C9 P1 121.0(3) . . ?
C10 C9 P1 119.6(3) . . ?
C10 C9 C14 119.4(3) . . ?
C4 C3 P1 120.0(2) . . ?
C8 C3 P1 120.6(3) . . ?
C8 C3 C4 119.4(3) . . ?
C15 C20 H20 120.4 . . ?
C19 C20 C15 119.2(3) . . ?
C19 C20 H20 120.4 . . ?
P1 C2 H2A 108.5 . . ?
P1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C1 C2 P1 115.3(2) . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 C9 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.5(3) . . ?
C7 C8 H8 119.7 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.7 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.9(4) . . ?
C12 C13 H13 119.6 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 119.9(4) . . ?
C6 C7 H7 120.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C20 H20 Br1 0.93 3.00 3.910(3) 167.2 2_546 yes
C2 H2B Br1 0.97 2.99 3.824(3) 144.5 2_546 yes
C4 H4 Br1 0.93 3.00 3.819(4) 147.9 3_566 yes
C17 H17 Br1 0.93 3.12 3.867(4) 138.4 . yes
C10 H10 Br2 0.93 3.05 3.694(4) 127.4 . yes
C5 H5 Br2 0.93 2.94 3.857(4) 171.0 1_554 yes
C12 H12 Br1 0.93 3.03 3.943(4) 166.8 3_667 yes
C11 H11 Br2 0.93 3.22 3.893(4) 130.7 3_667 yes

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
P1 C15 C20 C19 173.8(3) . . . . ?
P1 C15 C16 C17 -173.4(3) . . . . ?
P1 C9 C14 C13 176.9(3) . . . . ?
P1 C9 C10 C11 -176.8(3) . . . . ?
P1 C3 C4 C5 -177.3(3) . . . . ?
P1 C3 C8 C7 177.0(3) . . . . ?
C15 P1 C9 C14 154.8(3) . . . . ?
C15 P1 C9 C10 -27.8(3) . . . . ?
C15 P1 C3 C4 -51.5(3) . . . . ?
C15 P1 C3 C8 130.6(3) . . . . ?
C15 P1 C2 C1 59.0(3) . . . . ?
C15 C20 C19 C18 -0.4(6) . . . . ?
C15 C16 C17 C18 -0.3(6) . . . . ?
C9 P1 C15 C20 -88.3(3) . . . . ?
C9 P1 C15 C16 85.9(3) . . . . ?
C9 P1 C3 C4 -170.6(3) . . . . ?
C9 P1 C3 C8 11.5(3) . . . . ?
C9 P1 C2 C1 178.9(3) . . . . ?
C9 C14 C13 C12 0.0(5) . . . . ?
C9 C10 C11 C12 -0.3(6) . . . . ?
C3 P1 C15 C20 153.2(3) . . . . ?
C3 P1 C15 C16 -32.6(3) . . . . ?
C3 P1 C9 C14 -86.6(3) . . . . ?
C3 P1 C9 C10 90.9(3) . . . . ?
C3 P1 C2 C1 -61.8(3) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C3 C8 C7 C6 0.3(6) . . . . ?
C20 C15 C16 C17 0.8(5) . . . . ?
C2 P1 C15 C20 30.9(3) . . . . ?
C2 P1 C15 C16 -154.9(3) . . . . ?
C2 P1 C9 C14 34.4(3) . . . . ?
C2 P1 C9 C10 -148.1(3) . . . . ?
C2 P1 C3 C4 70.2(3) . . . . ?
C2 P1 C3 C8 -107.8(3) . . . . ?
C4 C3 C8 C7 -0.9(5) . . . . ?
C4 C5 C6 C7 -0.7(6) . . . . ?
C16 C15 C20 C19 -0.5(5) . . . . ?
C16 C17 C18 C19 -0.7(6) . . . . ?
C14 C9 C10 C11 0.7(5) . . . . ?
C8 C3 C4 C5 0.7(5) . . . . ?
C8 C7 C6 C5 0.5(6) . . . . ?
C17 C18 C19 C20 1.0(6) . . . . ?
C10 C9 C14 C13 -0.5(5) . . . . ?
C13 C12 C11 C10 -0.2(6) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_cubr246
_database_code_depnum_ccdc_archive 'CCDC 2257259'
loop_
_audit_author_name
_audit_author_address
'Jing-Li Qi'
;yangzhou university
China
;
_audit_update_record             
;
2023-04-18 deposited with the CCDC.	2023-10-30 downloaded from the CCDC.
;
_audit_creation_date             2023-02-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.984(Br6 Cu4), 2(C20 H20 P)'
_chemical_formula_sum            'C40 H40 Br5.91 Cu3.94 P2'
_chemical_formula_weight         1304.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cu Cu 0.3201 1.2651 '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                   10.5061(7)
_cell_length_b                   13.6196(8)
_cell_length_c                   15.6666(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.123(2)
_cell_angle_gamma                90
_cell_volume                     2228.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9741
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.245
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5696
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0782 before and 0.0478 after correction.
The Ratio of minimum to maximum transmission is 0.7636.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36413
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.630
_diffrn_reflns_theta_min         2.229
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3615
_reflns_number_total             6263
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+0.7877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0780
_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. Others
 Sof(Br4)=Sof(Br5)=Sof(Br6)=Sof(Cu1)=Sof(Cu4)=Sof(Cu3)=Sof(Cu2)=Sof(Br1)=
 Sof(Br2)=Sof(Br3)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C16(H16), C18(H18), C2(H2), C15(H15), C8(H8), C17(H17),
 C12(H12), C5(H5), C4(H4), C3(H3), C9(H9), C11(H11), C10(H10)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br4 Br 0.2765(9) 0.5951(6) 0.5564(4) 0.0507(11) Uani 0.4922(10) 1 d . . P A -1
Br5 Br 0.6233(6) 0.5124(7) 0.6770(4) 0.0541(8) Uani 0.4922(10) 1 d . . P A -1
Br6 Br 0.4047(8) 0.3052(4) 0.5274(5) 0.0612(12) Uani 0.4922(10) 1 d . . P A -1
P1 P 0.23592(7) 0.91817(6) 0.65296(5) 0.0373(2) Uani 1 1 d . . . . .
Cu1 Cu 0.56648(8) 0.53451(6) 0.41555(5) 0.0505(2) Uani 0.4922(10) 1 d . . P A
-1
Cu4 Cu 0.57878(8) 0.40862(6) 0.55229(5) 0.0503(2) Uani 0.4922(10) 1 d . . P A
-1
Cu3 Cu 0.34671(8) 0.46543(6) 0.47214(6) 0.0520(2) Uani 0.4922(10) 1 d . . P A
-1
Cu2 Cu 0.49915(9) 0.59716(6) 0.56866(6) 0.0566(2) Uani 0.4922(10) 1 d . . P A
-1
C1 C 0.3759(3) 0.8848(2) 0.72194(19) 0.0377(7) Uani 1 1 d . . . . .
C13 C 0.2766(3) 0.9404(2) 0.54638(18) 0.0353(7) Uani 1 1 d . . . . .
C6 C 0.4580(3) 0.8149(2) 0.6953(2) 0.0494(8) Uani 1 1 d . . . . .
H6 H 0.4398 0.7848 0.6421 0.059 Uiso 1 1 calc R U . . .
C7 C 0.1204(3) 0.8221(2) 0.6529(2) 0.0435(8) Uani 1 1 d . . . . .
C14 C 0.2867(3) 0.8639(2) 0.4895(2) 0.0476(8) Uani 1 1 d . . . . .
H14 H 0.2705 0.7999 0.5060 0.057 Uiso 1 1 calc R U . . .
C16 C 0.3438(3) 0.9766(3) 0.3837(2) 0.0517(9) Uani 1 1 d . . . . .
H16 H 0.3641 0.9891 0.3284 0.062 Uiso 1 1 calc R U . . .
C18 C 0.3038(3) 1.0347(2) 0.5212(2) 0.0515(9) Uani 1 1 d . . . . .
H18 H 0.2997 1.0866 0.5594 0.062 Uiso 1 1 calc R U . . .
C2 C 0.4053(4) 0.9283(3) 0.8005(2) 0.0680(11) Uani 1 1 d . . . . .
H2 H 0.3511 0.9758 0.8192 0.082 Uiso 1 1 calc R U . . .
C19 C 0.1665(3) 1.0274(2) 0.6931(2) 0.0539(9) Uani 1 1 d . . . . .
H19A H 0.1442 1.0149 0.7506 0.065 Uiso 1 1 calc R U . . .
H19B H 0.2296 1.0796 0.6968 0.065 Uiso 1 1 calc R U . . .
C15 C 0.3208(3) 0.8823(2) 0.4084(2) 0.0547(9) Uani 1 1 d . . . . .
H15 H 0.3281 0.8306 0.3705 0.066 Uiso 1 1 calc R U . . .
C8 C 0.1134(4) 0.7700(3) 0.7276(2) 0.0611(10) Uani 1 1 d . . . . .
H8 H 0.1722 0.7817 0.7753 0.073 Uiso 1 1 calc R U . . .
C17 C 0.3371(4) 1.0521(2) 0.4402(2) 0.0606(10) Uani 1 1 d . . . . .
H17 H 0.3550 1.1158 0.4237 0.073 Uiso 1 1 calc R U . . .
C12 C 0.0341(4) 0.8027(3) 0.5826(3) 0.0741(12) Uani 1 1 d . . . . .
H12 H 0.0394 0.8369 0.5317 0.089 Uiso 1 1 calc R U . . .
C5 C 0.5665(3) 0.7896(3) 0.7474(3) 0.0629(10) Uani 1 1 d . . . . .
H5 H 0.6212 0.7420 0.7293 0.075 Uiso 1 1 calc R U . . .
C4 C 0.5950(4) 0.8337(3) 0.8254(3) 0.0672(11) Uani 1 1 d . . . . .
H4 H 0.6691 0.8168 0.8601 0.081 Uiso 1 1 calc R U . . .
C20 C 0.0475(4) 1.0612(3) 0.6367(2) 0.0833(14) Uani 1 1 d . . . . .
H20A H 0.0686 1.0725 0.5794 0.125 Uiso 1 1 calc R U . . .
H20B H 0.0162 1.1210 0.6595 0.125 Uiso 1 1 calc R U . . .
H20C H -0.0174 1.0115 0.6358 0.125 Uiso 1 1 calc R U . . .
C3 C 0.5147(4) 0.9021(3) 0.8517(3) 0.0815(13) Uani 1 1 d . . . . .
H3 H 0.5334 0.9318 0.9050 0.098 Uiso 1 1 calc R U . . .
C9 C 0.0197(4) 0.7008(3) 0.7314(3) 0.0851(14) Uani 1 1 d . . . . .
H9 H 0.0154 0.6654 0.7818 0.102 Uiso 1 1 calc R U . . .
C11 C -0.0603(4) 0.7328(4) 0.5870(3) 0.0952(15) Uani 1 1 d . . . . .
H11 H -0.1185 0.7197 0.5394 0.114 Uiso 1 1 calc R U . . .
C10 C -0.0672(4) 0.6831(3) 0.6624(4) 0.0907(15) Uani 1 1 d . . . . .
H10 H -0.1316 0.6370 0.6665 0.109 Uiso 1 1 calc R U . . .
Br1 Br 0.7346(9) 0.4125(6) 0.4447(3) 0.0493(10) Uani 0.4922(10) 1 d . . P A -1
Br2 Br 0.3757(6) 0.5021(7) 0.3245(4) 0.0650(15) Uani 0.4922(10) 1 d . . P A -1
Br3 Br 0.6122(7) 0.6960(4) 0.4632(4) 0.0573(10) Uani 0.4922(10) 1 d . . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br4 Cu3 2.369(6) . ?
Br4 Cu2 2.326(9) . ?
Br5 Cu4 2.416(8) . ?
Br5 Cu2 2.333(8) . ?
Br6 Cu4 2.308(7) . ?
Br6 Cu3 2.402(6) . ?
P1 C1 1.789(3) . ?
P1 C13 1.793(3) . ?
P1 C7 1.784(3) . ?
P1 C19 1.800(3) . ?
Cu1 Cu4 2.7362(11) . ?
Cu1 Cu3 2.7275(12) . ?
Cu1 Cu2 2.7100(12) . ?
Cu1 Br1 2.433(6) . ?
Cu1 Br2 2.375(6) . ?
Cu1 Br3 2.356(6) . ?
Cu4 Cu3 2.7326(12) . ?
Cu4 Cu2 2.7213(12) . ?
Cu4 Br1 2.471(7) . ?
Cu3 Cu2 2.7484(12) . ?
Cu3 Br2 2.418(7) . ?
Cu2 Br3 2.524(9) . ?
C1 C6 1.378(4) . ?
C1 C2 1.371(4) . ?
C13 C14 1.383(4) . ?
C13 C18 1.382(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.373(5) . ?
C7 C8 1.378(4) . ?
C7 C12 1.376(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.371(4) . ?
C16 C17 1.363(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.373(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.524(5) . ?
C15 H15 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.369(5) . ?
C17 H17 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.382(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.366(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.350(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.359(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.370(6) . ?
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
Cu2 Br4 Cu3 71.65(19) . . ?
Cu2 Br5 Cu4 69.90(19) . . ?
Cu4 Br6 Cu3 70.90(18) . . ?
C1 P1 C13 110.08(14) . . ?
C1 P1 C19 109.68(15) . . ?
C13 P1 C19 109.35(14) . . ?
C7 P1 C1 109.23(14) . . ?
C7 P1 C13 110.69(14) . . ?
C7 P1 C19 107.77(16) . . ?
Cu3 Cu1 Cu4 60.02(3) . . ?
Cu2 Cu1 Cu4 59.95(3) . . ?
Cu2 Cu1 Cu3 60.72(3) . . ?
Br1 Cu1 Cu4 56.76(16) . . ?
Br1 Cu1 Cu3 109.0(2) . . ?
Br1 Cu1 Cu2 107.55(13) . . ?
Br2 Cu1 Cu4 108.69(19) . . ?
Br2 Cu1 Cu3 56.06(17) . . ?
Br2 Cu1 Cu2 107.9(2) . . ?
Br2 Cu1 Br1 122.4(3) . . ?
Br3 Cu1 Cu4 110.23(17) . . ?
Br3 Cu1 Cu3 111.7(2) . . ?
Br3 Cu1 Cu2 59.3(2) . . ?
Br3 Cu1 Br1 117.3(3) . . ?
Br3 Cu1 Br2 119.6(3) . . ?
Br5 Cu4 Cu1 104.8(2) . . ?
Br5 Cu4 Cu3 107.0(2) . . ?
Br5 Cu4 Cu2 53.6(2) . . ?
Br5 Cu4 Br1 117.0(3) . . ?
Br6 Cu4 Br5 125.1(3) . . ?
Br6 Cu4 Cu1 106.24(16) . . ?
Br6 Cu4 Cu3 56.15(14) . . ?
Br6 Cu4 Cu2 110.21(17) . . ?
Br6 Cu4 Br1 117.9(3) . . ?
Cu3 Cu4 Cu1 59.83(3) . . ?
Cu2 Cu4 Cu1 59.54(3) . . ?
Cu2 Cu4 Cu3 60.52(3) . . ?
Br1 Cu4 Cu1 55.42(13) . . ?
Br1 Cu4 Cu3 107.70(16) . . ?
Br1 Cu4 Cu2 106.07(17) . . ?
Br4 Cu3 Br6 123.9(3) . . ?
Br4 Cu3 Cu1 104.4(2) . . ?
Br4 Cu3 Cu4 105.7(2) . . ?
Br4 Cu3 Cu2 53.5(2) . . ?
Br4 Cu3 Br2 117.3(3) . . ?
Br6 Cu3 Cu1 103.9(2) . . ?
Br6 Cu3 Cu4 52.95(17) . . ?
Br6 Cu3 Cu2 106.50(14) . . ?
Br6 Cu3 Br2 118.7(3) . . ?
Cu1 Cu3 Cu4 60.15(3) . . ?
Cu1 Cu3 Cu2 59.32(3) . . ?
Cu4 Cu3 Cu2 59.54(3) . . ?
Br2 Cu3 Cu1 54.57(15) . . ?
Br2 Cu3 Cu4 107.51(18) . . ?
Br2 Cu3 Cu2 105.43(19) . . ?
Br4 Cu2 Br5 122.2(2) . . ?
Br4 Cu2 Cu1 106.16(15) . . ?
Br4 Cu2 Cu4 107.28(19) . . ?
Br4 Cu2 Cu3 54.90(18) . . ?
Br4 Cu2 Br3 119.5(2) . . ?
Br5 Cu2 Cu1 108.0(2) . . ?
Br5 Cu2 Cu4 56.5(2) . . ?
Br5 Cu2 Cu3 109.0(2) . . ?
Br5 Cu2 Br3 118.3(2) . . ?
Cu1 Cu2 Cu4 60.50(3) . . ?
Cu1 Cu2 Cu3 59.95(3) . . ?
Cu4 Cu2 Cu3 59.94(3) . . ?
Br3 Cu2 Cu1 53.37(15) . . ?
Br3 Cu2 Cu4 105.72(16) . . ?
Br3 Cu2 Cu3 106.00(13) . . ?
C6 C1 P1 119.6(2) . . ?
C2 C1 P1 121.6(2) . . ?
C2 C1 C6 118.8(3) . . ?
C14 C13 P1 121.0(2) . . ?
C18 C13 P1 120.0(2) . . ?
C18 C13 C14 118.9(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 P1 118.4(3) . . ?
C12 C7 P1 122.1(3) . . ?
C12 C7 C8 119.4(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.3(3) . . ?
C17 C18 H18 119.8 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
P1 C19 H19A 109.1 . . ?
P1 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 P1 112.7(3) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.2 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C7 C12 H12 119.8 . . ?
C7 C12 C11 120.5(4) . . ?
C11 C12 H12 119.8 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.6 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.2(4) . . ?
C10 C11 H11 120.4 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
Cu1 Br1 Cu4 67.82(18) . . ?
Cu1 Br2 Cu3 69.37(18) . . ?
Cu1 Br3 Cu2 67.36(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
P1 C1 C6 C5 179.2(3) . . . . ?
P1 C1 C2 C3 -179.1(3) . . . . ?
P1 C13 C14 C15 -178.6(3) . . . . ?
P1 C13 C18 C17 179.0(3) . . . . ?
P1 C7 C8 C9 175.2(3) . . . . ?
P1 C7 C12 C11 -175.0(3) . . . . ?
C1 P1 C13 C14 83.3(3) . . . . ?
C1 P1 C13 C18 -93.9(3) . . . . ?
C1 P1 C7 C8 34.3(3) . . . . ?
C1 P1 C7 C12 -149.5(3) . . . . ?
C1 P1 C19 C20 179.2(3) . . . . ?
C1 C6 C5 C4 -0.5(5) . . . . ?
C1 C2 C3 C4 0.4(7) . . . . ?
C13 P1 C1 C6 -47.4(3) . . . . ?
C13 P1 C1 C2 131.4(3) . . . . ?
C13 P1 C7 C8 155.7(3) . . . . ?
C13 P1 C7 C12 -28.1(3) . . . . ?
C13 P1 C19 C20 58.4(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C13 C18 C17 C16 -0.2(5) . . . . ?
C6 C1 C2 C3 -0.2(6) . . . . ?
C6 C5 C4 C3 0.6(6) . . . . ?
C7 P1 C1 C6 74.3(3) . . . . ?
C7 P1 C1 C2 -106.8(3) . . . . ?
C7 P1 C13 C14 -37.6(3) . . . . ?
C7 P1 C13 C18 145.3(3) . . . . ?
C7 P1 C19 C20 -62.0(3) . . . . ?
C7 C8 C9 C10 -0.3(7) . . . . ?
C7 C12 C11 C10 0.1(7) . . . . ?
C14 C13 C18 C17 1.7(5) . . . . ?
C18 C13 C14 C15 -1.4(5) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
C19 P1 C1 C6 -167.8(2) . . . . ?
C19 P1 C1 C2 11.1(3) . . . . ?
C19 P1 C13 C14 -156.1(3) . . . . ?
C19 P1 C13 C18 26.7(3) . . . . ?
C19 P1 C7 C8 -84.8(3) . . . . ?
C19 P1 C7 C12 91.4(3) . . . . ?
C15 C16 C17 C18 -1.7(6) . . . . ?
C8 C7 C12 C11 1.2(6) . . . . ?
C8 C9 C10 C11 1.6(7) . . . . ?
C17 C16 C15 C14 2.1(5) . . . . ?
C12 C7 C8 C9 -1.1(6) . . . . ?
C12 C11 C10 C9 -1.5(8) . . . . ?
C5 C4 C3 C2 -0.6(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
