# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_231011lv_2cubr_0m
_database_code_depnum_ccdc_archive 'CCDC 2379352'
loop_
_audit_author_name
_audit_author_address
CEOMTPP
;Ji Ning University
China
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_audit_creation_date             2024-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br3 Cu2, C22 H22 O2 P'
_chemical_formula_sum            'C22 H22 Br3 Cu2 O2 P'
_chemical_formula_weight         716.17
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5589(5)
_cell_length_b                   15.3185(7)
_cell_length_c                   15.6841(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.628(2)
_cell_angle_gamma                90
_cell_volume                     2519.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6527
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.44
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.524
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6046
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0981 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.8108.
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    1.888
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6046
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0491
_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       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32277
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.212
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2842
_reflns_number_total             4449
_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       'Bruker APEX2'
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.002
_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)+(0.0232P)²+3.0875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Cu1(0.5) Cu2(0.5) Cu3(0.5) Cu4(0.5)
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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 0.56305(6) 0.18589(4) 0.51813(4) 0.0718(2) Uani 1 1 d . . . . .
Br2 Br 0.59805(5) -0.02477(4) 0.67771(3) 0.06270(18) Uani 1 1 d . . . . .
Br3 Br 0.75778(5) -0.03758(4) 0.45075(4) 0.0732(2) Uani 1 1 d . . . . .
Cu1 Cu 0.63555(12) 0.04098(8) 0.54568(8) 0.0584(4) Uani 0.5 1 d . . P . .
Cu2 Cu 0.46829(12) 0.06569(8) 0.57806(7) 0.0555(3) Uani 0.5 1 d . . P . .
Cu3 Cu 0.40153(12) 0.08286(8) 0.46356(8) 0.0566(3) Uani 0.5 1 d . . P . .
Cu4 Cu 0.57886(13) 0.05800(9) 0.43146(8) 0.0602(4) Uani 0.5 1 d . . P . .
C1 C 0.8697(4) 0.2999(3) 0.3317(3) 0.0404(11) Uani 1 1 d . . . . .
C2 C 0.8779(5) 0.2315(3) 0.3912(3) 0.0542(13) Uani 1 1 d . . . . .
H2 H 0.821531 0.229130 0.432499 0.065 Uiso 1 1 calc R U . . .
C3 C 0.9694(5) 0.1675(3) 0.3886(4) 0.0643(15) Uani 1 1 d . . . . .
H3 H 0.975473 0.122455 0.428637 0.077 Uiso 1 1 calc R U . . .
C4 C 1.0509(5) 0.1703(3) 0.3272(4) 0.0674(16) Uani 1 1 d . . . . .
H4 H 1.112480 0.127044 0.325709 0.081 Uiso 1 1 calc R U . . .
C5 C 1.0431(5) 0.2361(4) 0.2677(4) 0.0671(16) Uani 1 1 d . . . . .
H5 H 1.099363 0.237335 0.226250 0.081 Uiso 1 1 calc R U . . .
C6 C 0.9521(5) 0.3006(3) 0.2689(3) 0.0537(13) Uani 1 1 d . . . . .
H6 H 0.946039 0.344476 0.227654 0.064 Uiso 1 1 calc R U . . .
C7 C 0.6081(4) 0.3588(3) 0.2740(3) 0.0390(11) Uani 1 1 d . . . . .
C8 C 0.5538(5) 0.2780(3) 0.2844(3) 0.0614(15) Uani 1 1 d . . . . .
H8 H 0.594591 0.238073 0.322919 0.074 Uiso 1 1 calc R U . . .
C9 C 0.4389(6) 0.2564(4) 0.2378(4) 0.0828(19) Uani 1 1 d . . . . .
H9 H 0.401731 0.202398 0.245537 0.099 Uiso 1 1 calc R U . . .
C10 C 0.3802(5) 0.3146(4) 0.1802(4) 0.0798(18) Uani 1 1 d . . . . .
H10 H 0.303233 0.299583 0.148744 0.096 Uiso 1 1 calc R U . . .
C11 C 0.4326(5) 0.3943(4) 0.1682(4) 0.0722(17) Uani 1 1 d . . . . .
H11 H 0.392485 0.432904 0.128089 0.087 Uiso 1 1 calc R U . . .
C12 C 0.5462(4) 0.4174(3) 0.2162(3) 0.0545(13) Uani 1 1 d . . . . .
H12 H 0.580932 0.472392 0.209575 0.065 Uiso 1 1 calc R U . . .
C13 C 0.7304(4) 0.4014(3) 0.4470(3) 0.0373(11) Uani 1 1 d . . . . .
C14 C 0.8366(5) 0.4144(4) 0.5067(3) 0.0591(14) Uani 1 1 d . . . . .
H14 H 0.918131 0.412726 0.489672 0.071 Uiso 1 1 calc R U . . .
C15 C 0.8202(5) 0.4298(4) 0.5910(3) 0.0693(16) Uani 1 1 d . . . . .
H15 H 0.891028 0.437894 0.631266 0.083 Uiso 1 1 calc R U . . .
C16 C 0.7000(5) 0.4333(3) 0.6163(3) 0.0571(14) Uani 1 1 d . . . . .
H16 H 0.689739 0.445495 0.673175 0.069 Uiso 1 1 calc R U . . .
C17 C 0.5966(5) 0.4191(3) 0.5586(3) 0.0519(13) Uani 1 1 d . . . . .
H17 H 0.515533 0.420050 0.576336 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6108(4) 0.4030(3) 0.4732(3) 0.0419(11) Uani 1 1 d . . . . .
H18 H 0.539446 0.393387 0.433803 0.050 Uiso 1 1 calc R U . . .
C19 C 0.8233(4) 0.4841(3) 0.2999(3) 0.0432(11) Uani 1 1 d . . . . .
H19A H 0.914506 0.483999 0.317115 0.052 Uiso 1 1 calc R U . . .
H19B H 0.809625 0.485883 0.237688 0.052 Uiso 1 1 calc R U . . .
C20 C 0.7654(5) 0.5647(3) 0.3355(3) 0.0482(12) Uani 1 1 d . . . . .
C21 C 0.8088(6) 0.6943(4) 0.4175(5) 0.089(2) Uani 1 1 d . . . . .
H21A H 0.735167 0.716833 0.381557 0.106 Uiso 1 1 calc R U . . .
H21B H 0.875621 0.737995 0.420357 0.106 Uiso 1 1 calc R U . . .
C22 C 0.7744(6) 0.6772(4) 0.5048(5) 0.103(2) Uani 1 1 d . . . . .
H22A H 0.705519 0.635919 0.501590 0.154 Uiso 1 1 calc R U . . .
H22B H 0.748374 0.730689 0.529450 0.154 Uiso 1 1 calc R U . . .
H22C H 0.846862 0.653766 0.540011 0.154 Uiso 1 1 calc R U . . .
O1 O 0.8533(3) 0.6133(2) 0.3793(2) 0.0706(11) Uani 1 1 d . . . . .
O2 O 0.6534(4) 0.5799(2) 0.3271(2) 0.0726(11) Uani 1 1 d . . . . .
P1 P 0.75466(11) 0.38455(8) 0.33720(7) 0.0369(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.3715(14) . ?
Br1 Cu2 2.3434(14) . ?
Br1 Cu3 2.4072(14) . ?
Br1 Cu4 2.4012(15) . ?
Br2 Cu1 2.3766(14) . ?
Br2 Cu2 2.3971(13) . ?
Br2 Cu3 2.3882(13) 3_656 ?
Br2 Cu4 2.4375(14) 3_656 ?
Br3 Cu1 2.4030(14) . ?
Br3 Cu2 2.4164(14) 3_656 ?
Br3 Cu3 2.3747(14) 3_656 ?
Br3 Cu4 2.3817(15) . ?
Cu1 Cu2 1.9306(18) . ?
Cu1 Cu2 2.6735(17) 3_656 ?
Cu1 Cu3 1.9391(18) 3_656 ?
Cu1 Cu3 2.7280(18) . ?
Cu1 Cu4 1.8407(17) . ?
Cu1 Cu4 2.7821(18) 3_656 ?
Cu2 Cu3 1.8705(17) . ?
Cu2 Cu3 2.7750(18) 3_656 ?
Cu2 Cu4 2.6987(17) . ?
Cu2 Cu4 1.9604(18) 3_656 ?
Cu3 Cu4 2.7077(17) 3_656 ?
Cu3 Cu4 2.0302(18) . ?
C1 C2 1.398(6) . ?
C1 C6 1.388(6) . ?
C1 P1 1.785(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(6) . ?
C7 C12 1.384(6) . ?
C7 P1 1.783(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.365(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.362(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(6) . ?
C13 C18 1.373(6) . ?
C13 P1 1.788(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.353(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(6) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.513(6) . ?
C19 P1 1.814(4) . ?
C20 O1 1.320(6) . ?
C20 O2 1.197(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.480(8) . ?
C21 O1 1.477(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Br1 Cu3 69.62(4) . . ?
Cu1 Br1 Cu4 45.37(4) . . ?
Cu2 Br1 Cu1 48.34(5) . . ?
Cu2 Br1 Cu3 46.35(4) . . ?
Cu2 Br1 Cu4 69.32(4) . . ?
Cu4 Br1 Cu3 49.95(4) . . ?
Cu1 Br2 Cu2 47.71(4) . . ?
Cu1 Br2 Cu3 48.03(4) . 3_656 ?
Cu1 Br2 Cu4 70.59(4) . 3_656 ?
Cu2 Br2 Cu4 47.84(4) . 3_656 ?
Cu3 Br2 Cu2 70.89(4) 3_656 . ?
Cu3 Br2 Cu4 49.75(4) 3_656 3_656 ?
Cu1 Br3 Cu2 67.38(4) . 3_656 ?
Cu3 Br3 Cu1 47.89(4) 3_656 . ?
Cu3 Br3 Cu2 45.95(4) 3_656 3_656 ?
Cu3 Br3 Cu4 69.40(4) 3_656 . ?
Cu4 Br3 Cu1 45.25(4) . . ?
Cu4 Br3 Cu2 48.23(4) . 3_656 ?
Br1 Cu1 Br2 118.21(6) . . ?
Br1 Cu1 Br3 122.75(6) . . ?
Br1 Cu1 Cu2 110.06(5) . 3_656 ?
Br1 Cu1 Cu3 55.81(4) . . ?
Br1 Cu1 Cu4 106.45(6) . 3_656 ?
Br2 Cu1 Br3 118.89(6) . . ?
Br2 Cu1 Cu2 106.13(5) . 3_656 ?
Br2 Cu1 Cu3 106.15(6) . . ?
Br2 Cu1 Cu4 55.73(4) . 3_656 ?
Br3 Cu1 Cu2 56.55(4) . 3_656 ?
Br3 Cu1 Cu3 110.31(5) . . ?
Br3 Cu1 Cu4 108.07(5) . 3_656 ?
Cu2 Cu1 Br1 65.07(6) . . ?
Cu2 Cu1 Br2 66.70(5) . . ?
Cu2 Cu1 Br3 146.53(7) . . ?
Cu2 Cu1 Cu2 89.99(6) . 3_656 ?
Cu2 Cu1 Cu3 91.64(8) . 3_656 ?
Cu2 Cu1 Cu3 43.26(5) . . ?
Cu2 Cu1 Cu3 61.82(5) 3_656 . ?
Cu2 Cu1 Cu4 44.79(5) . 3_656 ?
Cu2 Cu1 Cu4 59.25(5) 3_656 3_656 ?
Cu3 Cu1 Br1 147.56(7) 3_656 . ?
Cu3 Cu1 Br2 66.30(5) 3_656 . ?
Cu3 Cu1 Br3 65.29(6) 3_656 . ?
Cu3 Cu1 Cu2 44.39(5) 3_656 3_656 ?
Cu3 Cu1 Cu3 91.76(6) 3_656 . ?
Cu3 Cu1 Cu4 46.86(5) 3_656 3_656 ?
Cu3 Cu1 Cu4 58.86(5) . 3_656 ?
Cu4 Cu1 Br1 68.17(6) . . ?
Cu4 Cu1 Br2 147.12(8) . . ?
Cu4 Cu1 Br3 66.76(6) . . ?
Cu4 Cu1 Cu2 47.16(6) . 3_656 ?
Cu4 Cu1 Cu2 91.35(8) . . ?
Cu4 Cu1 Cu3 91.47(8) . 3_656 ?
Cu4 Cu1 Cu3 48.09(6) . . ?
Cu4 Cu1 Cu4 91.41(6) . 3_656 ?
Br1 Cu2 Br2 118.51(6) . . ?
Br1 Cu2 Br3 121.56(6) . 3_656 ?
Br1 Cu2 Cu1 110.33(5) . 3_656 ?
Br1 Cu2 Cu3 107.70(5) . 3_656 ?
Br1 Cu2 Cu4 56.35(4) . . ?
Br2 Cu2 Br3 119.79(6) . 3_656 ?
Br2 Cu2 Cu1 106.00(6) . 3_656 ?
Br2 Cu2 Cu3 54.41(4) . 3_656 ?
Br2 Cu2 Cu4 105.03(6) . . ?
Br3 Cu2 Cu1 56.07(4) 3_656 3_656 ?
Br3 Cu2 Cu3 108.38(6) 3_656 3_656 ?
Br3 Cu2 Cu4 110.37(5) 3_656 . ?
Cu1 Cu2 Br1 66.59(6) . . ?
Cu1 Cu2 Br2 65.59(5) . . ?
Cu1 Cu2 Br3 146.08(7) . 3_656 ?
Cu1 Cu2 Cu1 90.01(6) . 3_656 ?
Cu1 Cu2 Cu3 60.06(5) 3_656 3_656 ?
Cu1 Cu2 Cu3 44.31(5) . 3_656 ?
Cu1 Cu2 Cu4 91.29(8) . 3_656 ?
Cu1 Cu2 Cu4 62.38(5) 3_656 . ?
Cu1 Cu2 Cu4 42.99(5) . . ?
Cu3 Cu2 Br1 68.62(6) . . ?
Cu3 Cu2 Br2 146.20(7) . . ?
Cu3 Cu2 Br3 65.85(6) . 3_656 ?
Cu3 Cu2 Cu1 91.71(7) . . ?
Cu3 Cu2 Cu1 46.49(5) . 3_656 ?
Cu3 Cu2 Cu3 91.81(6) . 3_656 ?
Cu3 Cu2 Cu4 48.73(6) . . ?
Cu3 Cu2 Cu4 89.92(7) . 3_656 ?
Cu4 Cu2 Br1 147.71(7) 3_656 . ?
Cu4 Cu2 Br2 67.16(5) 3_656 . ?
Cu4 Cu2 Br3 64.96(6) 3_656 3_656 ?
Cu4 Cu2 Cu1 43.51(5) 3_656 3_656 ?
Cu4 Cu2 Cu3 59.28(5) . 3_656 ?
Cu4 Cu2 Cu3 46.99(5) 3_656 3_656 ?
Cu4 Cu2 Cu4 91.38(6) 3_656 . ?
Br1 Cu3 Cu1 54.58(4) . . ?
Br1 Cu3 Cu2 105.75(5) . 3_656 ?
Br1 Cu3 Cu4 107.75(5) . 3_656 ?
Br2 Cu3 Br1 119.81(6) 3_656 . ?
Br2 Cu3 Cu1 104.59(5) 3_656 . ?
Br2 Cu3 Cu2 54.71(4) 3_656 3_656 ?
Br2 Cu3 Cu4 105.01(5) 3_656 3_656 ?
Br3 Cu3 Br1 120.62(6) 3_656 . ?
Br3 Cu3 Br2 119.57(6) 3_656 3_656 ?
Br3 Cu3 Cu1 109.04(5) 3_656 . ?
Br3 Cu3 Cu2 107.22(6) 3_656 3_656 ?
Br3 Cu3 Cu4 55.42(4) 3_656 3_656 ?
Cu1 Cu3 Br1 142.81(7) 3_656 . ?
Cu1 Cu3 Br2 65.68(5) 3_656 3_656 ?
Cu1 Cu3 Br3 66.82(6) 3_656 3_656 ?
Cu1 Cu3 Cu1 88.24(6) 3_656 . ?
Cu1 Cu3 Cu2 44.06(5) 3_656 3_656 ?
Cu1 Cu3 Cu2 58.13(4) . 3_656 ?
Cu1 Cu3 Cu4 88.97(7) 3_656 . ?
Cu1 Cu3 Cu4 42.81(5) 3_656 3_656 ?
Cu2 Cu3 Br1 65.03(6) . . ?
Cu2 Cu3 Br2 142.89(7) . 3_656 ?
Cu2 Cu3 Br3 68.20(6) . 3_656 ?
Cu2 Cu3 Cu1 89.12(7) . 3_656 ?
Cu2 Cu3 Cu1 45.02(5) . . ?
Cu2 Cu3 Cu2 88.19(6) . 3_656 ?
Cu2 Cu3 Cu4 46.39(5) . 3_656 ?
Cu2 Cu3 Cu4 87.45(7) . . ?
Cu4 Cu3 Br1 64.87(6) . . ?
Cu4 Cu3 Br2 66.39(5) . 3_656 ?
Cu4 Cu3 Br3 145.02(7) . 3_656 ?
Cu4 Cu3 Cu1 61.57(5) 3_656 . ?
Cu4 Cu3 Cu1 42.43(5) . . ?
Cu4 Cu3 Cu2 44.92(5) . 3_656 ?
Cu4 Cu3 Cu2 58.96(5) 3_656 3_656 ?
Cu4 Cu3 Cu4 89.62(6) . 3_656 ?
Br1 Cu4 Br2 118.05(6) . 3_656 ?
Br1 Cu4 Cu1 105.12(5) . 3_656 ?
Br1 Cu4 Cu2 54.33(4) . . ?
Br1 Cu4 Cu3 108.14(5) . 3_656 ?
Br2 Cu4 Cu1 53.68(4) 3_656 3_656 ?
Br2 Cu4 Cu2 103.64(6) 3_656 . ?
Br2 Cu4 Cu3 105.03(6) 3_656 3_656 ?
Br3 Cu4 Br1 122.39(6) . . ?
Br3 Cu4 Br2 119.55(6) . 3_656 ?
Br3 Cu4 Cu1 107.10(6) . 3_656 ?
Br3 Cu4 Cu2 109.48(6) . . ?
Br3 Cu4 Cu3 55.18(4) . 3_656 ?
Cu1 Cu4 Br1 66.46(6) . . ?
Cu1 Cu4 Br2 142.26(8) . 3_656 ?
Cu1 Cu4 Br3 67.99(6) . . ?
Cu1 Cu4 Cu1 88.59(6) . 3_656 ?
Cu1 Cu4 Cu2 89.33(7) . 3_656 ?
Cu1 Cu4 Cu2 45.66(6) . . ?
Cu1 Cu4 Cu3 45.72(6) . 3_656 ?
Cu1 Cu4 Cu3 89.48(7) . . ?
Cu2 Cu4 Br1 142.94(7) 3_656 . ?
Cu2 Cu4 Br2 65.00(5) 3_656 3_656 ?
Cu2 Cu4 Br3 66.81(6) 3_656 . ?
Cu2 Cu4 Cu1 58.37(4) . 3_656 ?
Cu2 Cu4 Cu1 43.93(5) 3_656 3_656 ?
Cu2 Cu4 Cu2 88.62(6) 3_656 . ?
Cu2 Cu4 Cu3 88.09(7) 3_656 . ?
Cu2 Cu4 Cu3 43.69(5) 3_656 3_656 ?
Cu2 Cu4 Cu3 61.77(5) . 3_656 ?
Cu3 Cu4 Br1 65.18(5) . . ?
Cu3 Cu4 Br2 63.86(5) . 3_656 ?
Cu3 Cu4 Br3 145.54(7) . . ?
Cu3 Cu4 Cu1 59.57(5) 3_656 3_656 ?
Cu3 Cu4 Cu1 44.17(5) . 3_656 ?
Cu3 Cu4 Cu2 43.82(5) . . ?
Cu3 Cu4 Cu3 90.38(6) . 3_656 ?
C2 C1 P1 120.1(4) . . ?
C6 C1 C2 118.9(4) . . ?
C6 C1 P1 121.0(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(5) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 119.9(5) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C12 119.1(4) . . ?
C8 C7 P1 118.5(3) . . ?
C12 C7 P1 122.3(4) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 120.2(5) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 P1 118.4(3) . . ?
C18 C13 C14 119.6(4) . . ?
C18 C13 P1 122.0(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(5) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 119.9(4) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C20 C19 P1 111.9(3) . . ?
P1 C19 H19A 109.2 . . ?
P1 C19 H19B 109.2 . . ?
O1 C20 C19 111.3(4) . . ?
O2 C20 C19 123.7(5) . . ?
O2 C20 O1 125.0(5) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
O1 C21 H21A 109.6 . . ?
O1 C21 H21B 109.6 . . ?
O1 C21 C22 110.5(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 O1 C21 116.6(4) . . ?
C1 P1 C13 108.9(2) . . ?
C1 P1 C19 107.2(2) . . ?
C7 P1 C1 111.4(2) . . ?
C7 P1 C13 110.8(2) . . ?
C7 P1 C19 111.1(2) . . ?
C13 P1 C19 107.2(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
Br1 Cu1 Cu4 Br2 -105.98(13) . . . 3_656 ?
Br1 Cu1 Cu4 Br3 143.73(5) . . . . ?
Br1 Cu1 Cu4 Cu1 -107.18(5) . . . 3_656 ?
Br1 Cu1 Cu4 Cu2 -62.38(6) . . . . ?
Br1 Cu1 Cu4 Cu2 -151.11(7) . . . 3_656 ?
Br1 Cu1 Cu4 Cu3 -154.05(7) . . . 3_656 ?
Br1 Cu1 Cu4 Cu3 -63.01(5) . . . . ?
Br1 Cu2 Cu3 Br2 107.05(13) . . . 3_656 ?
Br1 Cu2 Cu3 Br3 -142.32(5) . . . 3_656 ?
Br1 Cu2 Cu3 Cu1 63.99(6) . . . . ?
Br1 Cu2 Cu3 Cu1 152.38(7) . . . 3_656 ?
Br1 Cu2 Cu3 Cu2 108.32(5) . . . 3_656 ?
Br1 Cu2 Cu3 Cu4 155.28(7) . . . 3_656 ?
Br1 Cu2 Cu3 Cu4 63.37(5) . . . . ?
Br2 Cu1 Cu4 Br1 108.56(15) . . . . ?
Br2 Cu1 Cu4 Br2 2.6(3) . . . 3_656 ?
Br2 Cu1 Cu4 Br3 -107.71(15) . . . . ?
Br2 Cu1 Cu4 Cu1 1.38(14) . . . 3_656 ?
Br2 Cu1 Cu4 Cu2 46.18(13) . . . . ?
Br2 Cu1 Cu4 Cu2 -42.55(16) . . . 3_656 ?
Br2 Cu1 Cu4 Cu3 45.55(16) . . . . ?
Br2 Cu1 Cu4 Cu3 -45.49(13) . . . 3_656 ?
Br2 Cu2 Cu3 Br1 -109.68(14) . . . . ?
Br2 Cu2 Cu3 Br2 -2.6(2) . . . 3_656 ?
Br2 Cu2 Cu3 Br3 108.00(14) . . . 3_656 ?
Br2 Cu2 Cu3 Cu1 42.70(15) . . . 3_656 ?
Br2 Cu2 Cu3 Cu1 -45.69(12) . . . . ?
Br2 Cu2 Cu3 Cu2 -1.37(13) . . . 3_656 ?
Br2 Cu2 Cu3 Cu4 -46.31(15) . . . . ?
Br2 Cu2 Cu3 Cu4 45.59(12) . . . 3_656 ?
Br3 Cu1 Cu4 Br1 -143.73(5) . . . . ?
Br3 Cu1 Cu4 Br2 110.29(13) . . . 3_656 ?
Br3 Cu1 Cu4 Cu1 109.09(5) . . . 3_656 ?
Br3 Cu1 Cu4 Cu2 65.17(6) . . . 3_656 ?
Br3 Cu1 Cu4 Cu2 153.89(7) . . . . ?
Br3 Cu1 Cu4 Cu3 153.27(7) . . . . ?
Br3 Cu1 Cu4 Cu3 62.22(6) . . . 3_656 ?
Br3 Cu2 Cu3 Br1 142.32(5) 3_656 . . . ?
Br3 Cu2 Cu3 Br2 -110.63(13) 3_656 . . 3_656 ?
Br3 Cu2 Cu3 Cu1 -65.30(6) 3_656 . . 3_656 ?
Br3 Cu2 Cu3 Cu1 -153.69(7) 3_656 . . . ?
Br3 Cu2 Cu3 Cu2 -109.37(5) 3_656 . . 3_656 ?
Br3 Cu2 Cu3 Cu4 -62.41(6) 3_656 . . 3_656 ?
Br3 Cu2 Cu3 Cu4 -154.31(7) 3_656 . . . ?
Cu1 Cu2 Cu3 Br1 -152.38(7) 3_656 . . . ?
Cu1 Cu2 Cu3 Br1 -63.99(6) . . . . ?
Cu1 Cu2 Cu3 Br2 -45.33(11) 3_656 . . 3_656 ?
Cu1 Cu2 Cu3 Br2 43.06(14) . . . 3_656 ?
Cu1 Cu2 Cu3 Br3 153.69(7) . . . 3_656 ?
Cu1 Cu2 Cu3 Br3 65.30(6) 3_656 . . 3_656 ?
Cu1 Cu2 Cu3 Cu1 88.39(8) . . . 3_656 ?
Cu1 Cu2 Cu3 Cu1 -88.39(8) 3_656 . . . ?
Cu1 Cu2 Cu3 Cu2 44.33(5) . . . 3_656 ?
Cu1 Cu2 Cu3 Cu2 -44.07(5) 3_656 . . 3_656 ?
Cu1 Cu2 Cu3 Cu4 -89.01(7) 3_656 . . . ?
Cu1 Cu2 Cu3 Cu4 2.89(7) 3_656 . . 3_656 ?
Cu1 Cu2 Cu3 Cu4 91.29(8) . . . 3_656 ?
Cu1 Cu2 Cu3 Cu4 -0.62(7) . . . . ?
Cu2 Cu1 Cu4 Br1 62.38(6) . . . . ?
Cu2 Cu1 Cu4 Br1 151.11(7) 3_656 . . . ?
Cu2 Cu1 Cu4 Br2 -43.60(14) . . . 3_656 ?
Cu2 Cu1 Cu4 Br2 45.12(11) 3_656 . . 3_656 ?
Cu2 Cu1 Cu4 Br3 -65.17(6) 3_656 . . . ?
Cu2 Cu1 Cu4 Br3 -153.89(7) . . . . ?
Cu2 Cu1 Cu4 Cu1 43.93(5) 3_656 . . 3_656 ?
Cu2 Cu1 Cu4 Cu1 -44.80(5) . . . 3_656 ?
Cu2 Cu1 Cu4 Cu2 88.73(8) 3_656 . . . ?
Cu2 Cu1 Cu4 Cu2 -88.73(8) . . . 3_656 ?
Cu2 Cu1 Cu4 Cu3 88.10(7) 3_656 . . . ?
Cu2 Cu1 Cu4 Cu3 -2.94(8) 3_656 . . 3_656 ?
Cu2 Cu1 Cu4 Cu3 -0.63(7) . . . . ?
Cu2 Cu1 Cu4 Cu3 -91.67(8) . . . 3_656 ?
Cu3 Cu1 Cu4 Br1 154.05(7) 3_656 . . . ?
Cu3 Cu1 Cu4 Br1 63.01(5) . . . . ?
Cu3 Cu1 Cu4 Br2 -42.98(11) . . . 3_656 ?
Cu3 Cu1 Cu4 Br2 48.07(14) 3_656 . . 3_656 ?
Cu3 Cu1 Cu4 Br3 -62.22(6) 3_656 . . . ?
Cu3 Cu1 Cu4 Br3 -153.27(7) . . . . ?
Cu3 Cu1 Cu4 Cu1 46.87(5) 3_656 . . 3_656 ?
Cu3 Cu1 Cu4 Cu1 -44.17(5) . . . 3_656 ?
Cu3 Cu1 Cu4 Cu2 91.67(8) 3_656 . . . ?
Cu3 Cu1 Cu4 Cu2 2.94(8) 3_656 . . 3_656 ?
Cu3 Cu1 Cu4 Cu2 0.63(7) . . . . ?
Cu3 Cu1 Cu4 Cu2 -88.10(7) . . . 3_656 ?
Cu3 Cu1 Cu4 Cu3 91.04(7) 3_656 . . . ?
Cu3 Cu1 Cu4 Cu3 -91.04(7) . . . 3_656 ?
Cu3 Cu2 Cu3 Br1 -108.32(5) 3_656 . . . ?
Cu3 Cu2 Cu3 Br2 -1.27(12) 3_656 . . 3_656 ?
Cu3 Cu2 Cu3 Br3 109.37(5) 3_656 . . 3_656 ?
Cu3 Cu2 Cu3 Cu1 -44.33(5) 3_656 . . . ?
Cu3 Cu2 Cu3 Cu1 44.07(5) 3_656 . . 3_656 ?
Cu3 Cu2 Cu3 Cu2 0.0 3_656 . . 3_656 ?
Cu3 Cu2 Cu3 Cu4 -44.95(5) 3_656 . . . ?
Cu3 Cu2 Cu3 Cu4 46.96(5) 3_656 . . 3_656 ?
Cu4 Cu1 Cu4 Br1 107.18(5) 3_656 . . . ?
Cu4 Cu1 Cu4 Br2 1.20(12) 3_656 . . 3_656 ?
Cu4 Cu1 Cu4 Br3 -109.09(5) 3_656 . . . ?
Cu4 Cu1 Cu4 Cu1 0.0 3_656 . . 3_656 ?
Cu4 Cu1 Cu4 Cu2 44.80(5) 3_656 . . . ?
Cu4 Cu1 Cu4 Cu2 -43.93(5) 3_656 . . 3_656 ?
Cu4 Cu1 Cu4 Cu3 44.17(5) 3_656 . . . ?
Cu4 Cu1 Cu4 Cu3 -46.87(5) 3_656 . . 3_656 ?
Cu4 Cu2 Cu3 Br1 -63.37(5) . . . . ?
Cu4 Cu2 Cu3 Br1 -155.28(7) 3_656 . . . ?
Cu4 Cu2 Cu3 Br2 -48.22(14) 3_656 . . 3_656 ?
Cu4 Cu2 Cu3 Br2 43.68(11) . . . 3_656 ?
Cu4 Cu2 Cu3 Br3 154.31(7) . . . 3_656 ?
Cu4 Cu2 Cu3 Br3 62.41(6) 3_656 . . 3_656 ?
Cu4 Cu2 Cu3 Cu1 89.01(7) . . . 3_656 ?
Cu4 Cu2 Cu3 Cu1 -2.89(7) 3_656 . . 3_656 ?
Cu4 Cu2 Cu3 Cu1 0.62(7) . . . . ?
Cu4 Cu2 Cu3 Cu1 -91.29(8) 3_656 . . . ?
Cu4 Cu2 Cu3 Cu2 -46.96(5) 3_656 . . 3_656 ?
Cu4 Cu2 Cu3 Cu2 44.95(5) . . . 3_656 ?
Cu4 Cu2 Cu3 Cu4 91.90(7) . . . 3_656 ?
Cu4 Cu2 Cu3 Cu4 -91.90(7) 3_656 . . . ?
C1 C2 C3 C4 -0.9(8) . . . . ?
C2 C1 C6 C5 -2.3(7) . . . . ?
C2 C1 P1 C7 -90.3(4) . . . . ?
C2 C1 P1 C13 32.2(4) . . . . ?
C2 C1 P1 C19 148.0(4) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C3 C4 C5 C6 -0.1(9) . . . . ?
C4 C5 C6 C1 1.3(8) . . . . ?
C6 C1 C2 C3 2.1(7) . . . . ?
C6 C1 P1 C7 89.6(4) . . . . ?
C6 C1 P1 C13 -147.9(4) . . . . ?
C6 C1 P1 C19 -32.1(4) . . . . ?
C7 C8 C9 C10 1.1(9) . . . . ?
C8 C7 C12 C11 -1.4(8) . . . . ?
C8 C7 P1 C1 50.1(4) . . . . ?
C8 C7 P1 C13 -71.4(4) . . . . ?
C8 C7 P1 C19 169.5(4) . . . . ?
C8 C9 C10 C11 -0.4(10) . . . . ?
C9 C10 C11 C12 -1.2(10) . . . . ?
C10 C11 C12 C7 2.1(9) . . . . ?
C12 C7 C8 C9 -0.2(8) . . . . ?
C12 C7 P1 C1 -131.0(4) . . . . ?
C12 C7 P1 C13 107.5(4) . . . . ?
C12 C7 P1 C19 -11.6(5) . . . . ?
C13 C14 C15 C16 -0.7(9) . . . . ?
C14 C13 C18 C17 1.1(7) . . . . ?
C14 C13 P1 C1 51.5(4) . . . . ?
C14 C13 P1 C7 174.4(4) . . . . ?
C14 C13 P1 C19 -64.2(4) . . . . ?
C14 C15 C16 C17 1.9(9) . . . . ?
C15 C16 C17 C18 -1.6(8) . . . . ?
C16 C17 C18 C13 0.1(7) . . . . ?
C18 C13 C14 C15 -0.8(8) . . . . ?
C18 C13 P1 C1 -129.5(4) . . . . ?
C18 C13 P1 C7 -6.6(4) . . . . ?
C18 C13 P1 C19 114.8(4) . . . . ?
C19 C20 O1 C21 180.0(4) . . . . ?
C20 C19 P1 C1 -155.4(3) . . . . ?
C20 C19 P1 C7 82.7(4) . . . . ?
C20 C19 P1 C13 -38.6(4) . . . . ?
C22 C21 O1 C20 89.4(6) . . . . ?
O2 C20 O1 C21 -2.6(8) . . . . ?
P1 C1 C2 C3 -178.0(4) . . . . ?
P1 C1 C6 C5 177.8(4) . . . . ?
P1 C7 C8 C9 178.7(4) . . . . ?
P1 C7 C12 C11 179.8(4) . . . . ?
P1 C13 C14 C15 178.3(4) . . . . ?
P1 C13 C18 C17 -177.9(4) . . . . ?
P1 C19 C20 O1 121.7(4) . . . . ?
P1 C19 C20 O2 -55.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
