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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_2023107cubrch4_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2l3mbp
_database_code_depnum_ccdc_archive 'CCDC 2386762'
loop_
_audit_author_name
_audit_author_address
'Wenxin Lei' xmirem
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2026-02-05 downloaded from the CCDC.
;
_audit_creation_date             2023-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H90 Br2 Cu2 N2 P4'
_chemical_formula_sum            'C98 H90 Br2 Cu2 N2 P4'
_chemical_formula_weight         1706.49
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0201(7)
_cell_length_b                   13.1886(8)
_cell_length_c                   15.3030(10)
_cell_angle_alpha                100.628(3)
_cell_angle_beta                 90.218(3)
_cell_angle_gamma                106.976(3)
_cell_volume                     2086.8(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6157
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1770 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.7868.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41104
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.810
_diffrn_reflns_theta_min         1.936
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                4922
_reflns_number_total             8906
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8906
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.015
_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)+(0.0462P)²+1.6475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1388
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27), C31(H31),
  C32(H32), C33(H33), C34(H34), C38(H38), C39(H39), C40(H40), C41(H41),
 C45(H45), C46(H46), C47(H47), C48(H48)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C35(H35A,H35B,
 H35C), C42(H42A,H42B,H42C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.35311(5) 0.54846(4) 0.01602(4) 0.05674(18) Uani 1 1 d . . . . .
C1 C 0.6709(4) 0.7074(3) 0.2840(3) 0.0373(10) Uani 1 1 d . . . . .
C2 C 0.7313(4) 0.7838(3) 0.2331(3) 0.0396(10) Uani 1 1 d . . . . .
C3 C 0.7966(4) 0.8877(3) 0.2771(3) 0.0481(12) Uani 1 1 d . . . . .
H3 H 0.8398 0.9394 0.2433 0.058 Uiso 1 1 calc R U . . .
C4 C 0.8003(5) 0.9178(3) 0.3685(3) 0.0490(12) Uani 1 1 d . . . . .
H4 H 0.8453 0.9895 0.3969 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7386(4) 0.8434(3) 0.4186(3) 0.0423(11) Uani 1 1 d . . . . .
C6 C 0.6754(4) 0.7384(3) 0.3759(3) 0.0412(11) Uani 1 1 d . . . . .
H6 H 0.6343 0.6867 0.4104 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6280(5) 0.8826(4) 0.5547(3) 0.0499(12) Uani 1 1 d . . . . .
C8 C 0.5139(5) 0.8581(5) 0.5045(4) 0.0683(16) Uani 1 1 d . . . . .
H8 H 0.5115 0.8384 0.4414 0.082 Uiso 1 1 calc R U . . .
C9 C 0.4048(6) 0.8623(5) 0.5463(5) 0.087(2) Uani 1 1 d . . . . .
H9 H 0.3267 0.8437 0.5119 0.104 Uiso 1 1 calc R U . . .
C10 C 0.4074(7) 0.8926(6) 0.6361(5) 0.093(2) Uani 1 1 d . . . . .
H10 H 0.3318 0.8959 0.6646 0.111 Uiso 1 1 calc R U . . .
C11 C 0.5196(7) 0.9182(5) 0.6852(4) 0.0832(19) Uani 1 1 d . . . . .
H11 H 0.5198 0.9372 0.7482 0.100 Uiso 1 1 calc R U . . .
C12 C 0.6340(6) 0.9176(4) 0.6467(4) 0.0616(14) Uani 1 1 d . . . . .
C13 C 0.7635(6) 0.9624(5) 0.6960(4) 0.0701(16) Uani 1 1 d . . . . .
C14 C 0.8467(5) 0.8948(4) 0.6574(3) 0.0542(13) Uani 1 1 d . . . . .
C15 C 0.9353(6) 0.8737(4) 0.7081(4) 0.0713(17) Uani 1 1 d . . . . .
H15 H 0.9385 0.8946 0.7711 0.086 Uiso 1 1 calc R U . . .
C16 C 1.0205(6) 0.8227(5) 0.6696(5) 0.0768(19) Uani 1 1 d . . . . .
H16 H 1.0819 0.8096 0.7062 0.092 Uiso 1 1 calc R U . . .
C17 C 1.0170(5) 0.7906(4) 0.5780(5) 0.0759(19) Uani 1 1 d . . . . .
H17 H 1.0757 0.7556 0.5515 0.091 Uiso 1 1 calc R U . . .
C18 C 0.9254(5) 0.8105(4) 0.5247(4) 0.0587(14) Uani 1 1 d . . . . .
H18 H 0.9224 0.7901 0.4617 0.070 Uiso 1 1 calc R U . . .
C19 C 0.8398(5) 0.8600(3) 0.5650(3) 0.0472(12) Uani 1 1 d . . . . .
C20 C 0.7565(8) 0.9715(7) 0.7973(4) 0.122(3) Uani 1 1 d . . . . .
H20A H 0.7120 1.0242 0.8205 0.183 Uiso 1 1 calc R U . . .
H20B H 0.8427 0.9951 0.8255 0.183 Uiso 1 1 calc R U . . .
H20C H 0.7103 0.9008 0.8105 0.183 Uiso 1 1 calc R U . . .
C21 C 0.8233(6) 1.0793(4) 0.6776(5) 0.094(2) Uani 1 1 d . . . . .
H21A H 0.8276 1.0762 0.6132 0.141 Uiso 1 1 calc R U . . .
H21B H 0.9092 1.1099 0.7063 0.141 Uiso 1 1 calc R U . . .
H21C H 0.7706 1.1250 0.7016 0.141 Uiso 1 1 calc R U . . .
C22 C 0.4715(5) 0.5214(4) 0.3076(3) 0.0547(13) Uani 1 1 d . . . . .
C23 C 0.3674(6) 0.5611(5) 0.3170(4) 0.0695(16) Uani 1 1 d . . . . .
C24 C 0.2757(6) 0.5224(7) 0.3763(5) 0.103(2) Uani 1 1 d . . . . .
H24 H 0.2045 0.5493 0.3838 0.123 Uiso 1 1 calc R U . . .
C25 C 0.2877(8) 0.4463(7) 0.4236(6) 0.114(3) Uani 1 1 d . . . . .
H25 H 0.2256 0.4216 0.4639 0.137 Uiso 1 1 calc R U . . .
C26 C 0.3893(8) 0.4062(6) 0.4126(5) 0.102(2) Uani 1 1 d . . . . .
H26 H 0.3957 0.3514 0.4432 0.123 Uiso 1 1 calc R U . . .
C27 C 0.4818(6) 0.4455(4) 0.3573(4) 0.0703(17) Uani 1 1 d . . . . .
H27 H 0.5545 0.4203 0.3529 0.084 Uiso 1 1 calc R U . . .
C28 C 0.3486(6) 0.6455(6) 0.2673(4) 0.086(2) Uani 1 1 d . . . . .
H28A H 0.4186 0.7125 0.2847 0.130 Uiso 1 1 calc R U . . .
H28B H 0.2678 0.6595 0.2821 0.130 Uiso 1 1 calc R U . . .
H28C H 0.3473 0.6189 0.2030 0.130 Uiso 1 1 calc R U . . .
C29 C 0.7128(5) 0.5013(4) 0.2496(3) 0.0501(12) Uani 1 1 d . . . . .
C30 C 0.6905(6) 0.3898(4) 0.2156(4) 0.0660(16) Uani 1 1 d . . . . .
C31 C 0.7887(7) 0.3464(5) 0.2307(4) 0.0798(19) Uani 1 1 d . . . . .
H31 H 0.7766 0.2715 0.2094 0.096 Uiso 1 1 calc R U . . .
C32 C 0.9013(7) 0.4085(6) 0.2752(5) 0.091(2) Uani 1 1 d . . . . .
H32 H 0.9663 0.3766 0.2835 0.110 Uiso 1 1 calc R U . . .
C33 C 0.9211(6) 0.5149(5) 0.3075(5) 0.094(2) Uani 1 1 d . . . . .
H33 H 0.9996 0.5577 0.3383 0.113 Uiso 1 1 calc R U . . .
C34 C 0.8270(5) 0.5603(4) 0.2954(4) 0.0694(16) Uani 1 1 d . . . . .
H34 H 0.8407 0.6348 0.3194 0.083 Uiso 1 1 calc R U . . .
C35 C 0.5681(6) 0.3195(4) 0.1693(4) 0.087(2) Uani 1 1 d . . . . .
H35A H 0.5046 0.3025 0.2133 0.130 Uiso 1 1 calc R U . . .
H35B H 0.5801 0.2523 0.1362 0.130 Uiso 1 1 calc R U . . .
H35C H 0.5388 0.3570 0.1279 0.130 Uiso 1 1 calc R U . . .
C36 C 0.8611(5) 0.7254(3) 0.0731(3) 0.0476(12) Uani 1 1 d . . . . .
C37 C 0.8751(5) 0.6977(4) -0.0189(4) 0.0572(14) Uani 1 1 d . . . . .
C38 C 0.9783(7) 0.6646(4) -0.0463(5) 0.078(2) Uani 1 1 d . . . . .
H38 H 0.9890 0.6465 -0.1082 0.094 Uiso 1 1 calc R U . . .
C39 C 1.0656(7) 0.6572(5) 0.0137(6) 0.088(2) Uani 1 1 d . . . . .
H39 H 1.1349 0.6322 -0.0070 0.106 Uiso 1 1 calc R U . . .
C40 C 1.0551(6) 0.6850(5) 0.1032(5) 0.0798(18) Uani 1 1 d . . . . .
H40 H 1.1173 0.6811 0.1445 0.096 Uiso 1 1 calc R U . . .
C41 C 0.9521(5) 0.7191(4) 0.1327(4) 0.0615(14) Uani 1 1 d . . . . .
H41 H 0.9440 0.7385 0.1949 0.074 Uiso 1 1 calc R U . . .
C42 C 0.7798(6) 0.7036(4) -0.0877(4) 0.0747(17) Uani 1 1 d . . . . .
H42A H 0.6935 0.6718 -0.0704 0.112 Uiso 1 1 calc R U . . .
H42B H 0.7922 0.6635 -0.1458 0.112 Uiso 1 1 calc R U . . .
H42C H 0.7920 0.7793 -0.0913 0.112 Uiso 1 1 calc R U . . .
C43 C 0.7206(5) 0.8807(3) 0.0850(3) 0.0438(11) Uani 1 1 d . . . . .
C44 C 0.6133(5) 0.9164(3) 0.0926(3) 0.0499(12) Uani 1 1 d . . . . .
C45 C 0.6249(6) 1.0200(4) 0.0773(3) 0.0610(14) Uani 1 1 d . . . . .
H45 H 0.5528 1.0459 0.0826 0.073 Uiso 1 1 calc R U . . .
C46 C 0.7374(6) 1.0854(4) 0.0550(4) 0.0646(15) Uani 1 1 d . . . . .
H46 H 0.7423 1.1554 0.0449 0.078 Uiso 1 1 calc R U . . .
C47 C 0.8410(6) 1.0502(4) 0.0473(4) 0.0667(16) Uani 1 1 d . . . . .
H47 H 0.9186 1.0954 0.0315 0.080 Uiso 1 1 calc R U . . .
C48 C 0.8345(5) 0.9479(4) 0.0624(3) 0.0559(13) Uani 1 1 d . . . . .
H48 H 0.9079 0.9238 0.0573 0.067 Uiso 1 1 calc R U . . .
C49 C 0.4896(5) 0.8502(4) 0.1186(4) 0.0697(16) Uani 1 1 d . . . . .
H49A H 0.4672 0.7772 0.0822 0.105 Uiso 1 1 calc R U . . .
H49B H 0.4233 0.8837 0.1091 0.105 Uiso 1 1 calc R U . . .
H49C H 0.4967 0.8462 0.1816 0.105 Uiso 1 1 calc R U . . .
Cu1 Cu 0.56232(6) 0.58193(4) 0.08598(4) 0.04747(18) Uani 1 1 d . . . . .
N1 N 0.7418(4) 0.8751(3) 0.5135(2) 0.0460(10) Uani 1 1 d . . . . .
P1 P 0.71256(12) 0.74758(8) 0.11060(8) 0.0404(3) Uani 1 1 d . . . . .
P2 P 0.59106(12) 0.56695(9) 0.22998(8) 0.0448(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 2.4226(8) . ?
Br1 Cu1 2.4938(7) 2_665 ?
C1 C2 1.402(6) . ?
C1 C6 1.386(6) . ?
C1 P2 1.835(4) . ?
C2 C3 1.389(5) . ?
C2 P1 1.843(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(6) . ?
C5 C6 1.389(5) . ?
C5 N1 1.433(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(7) . ?
C7 C12 1.394(7) . ?
C7 N1 1.426(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.357(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(8) . ?
C12 C13 1.513(8) . ?
C13 C14 1.507(7) . ?
C13 C20 1.536(8) . ?
C13 C21 1.569(8) . ?
C14 C15 1.367(7) . ?
C14 C19 1.398(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.407(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(7) . ?
C19 N1 1.416(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.390(8) . ?
C22 C27 1.394(7) . ?
C22 P2 1.822(5) . ?
C23 C24 1.407(8) . ?
C23 C28 1.519(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(9) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.414(6) . ?
C29 C34 1.379(7) . ?
C29 P2 1.846(5) . ?
C30 C31 1.400(8) . ?
C30 C35 1.484(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.367(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.351(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.368(7) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.409(7) . ?
C36 C41 1.384(7) . ?
C36 P1 1.822(5) . ?
C37 C38 1.373(7) . ?
C37 C42 1.512(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.365(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.365(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(7) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.393(6) . ?
C43 C48 1.396(6) . ?
C43 P1 1.845(4) . ?
C44 C45 1.397(6) . ?
C44 C49 1.489(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.374(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.350(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(7) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
Cu1 Br1 2.4938(7) 2_665 ?
Cu1 P1 2.2881(12) . ?
Cu1 P2 2.2775(14) . ?

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 Cu1 78.23(2) . 2_665 ?
C2 C1 P2 120.4(3) . . ?
C6 C1 C2 119.3(4) . . ?
C6 C1 P2 120.3(3) . . ?
C1 C2 P1 119.7(3) . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 P1 121.6(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(4) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 N1 119.7(4) . . ?
C6 C5 N1 121.1(4) . . ?
C1 C6 C5 121.4(4) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C12 120.4(5) . . ?
C8 C7 N1 121.2(5) . . ?
C12 C7 N1 118.4(5) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(6) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(6) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 118.6 . . ?
C10 C11 C12 122.7(6) . . ?
C12 C11 H11 118.6 . . ?
C7 C12 C11 116.7(6) . . ?
C7 C12 C13 118.3(5) . . ?
C11 C12 C13 124.7(5) . . ?
C12 C13 C20 112.8(5) . . ?
C12 C13 C21 107.1(5) . . ?
C14 C13 C12 108.9(4) . . ?
C14 C13 C20 112.5(5) . . ?
C14 C13 C21 107.8(5) . . ?
C20 C13 C21 107.7(5) . . ?
C15 C14 C13 122.6(5) . . ?
C15 C14 C19 118.8(5) . . ?
C19 C14 C13 118.4(5) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.3(6) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(6) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.1(6) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(6) . . ?
C19 C18 H18 120.3 . . ?
C14 C19 N1 118.5(4) . . ?
C18 C19 C14 121.0(5) . . ?
C18 C19 N1 120.6(4) . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 119.1(5) . . ?
C23 C22 P2 120.3(4) . . ?
C27 C22 P2 120.7(5) . . ?
C22 C23 C24 118.6(6) . . ?
C22 C23 C28 123.1(5) . . ?
C24 C23 C28 118.2(6) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(7) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(7) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(7) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.4(7) . . ?
C26 C27 H27 119.3 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P2 120.0(4) . . ?
C34 C29 C30 119.3(5) . . ?
C34 C29 P2 120.8(4) . . ?
C29 C30 C35 122.7(5) . . ?
C31 C30 C29 116.7(5) . . ?
C31 C30 C35 120.5(5) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 121.9(5) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.7(6) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.3(7) . . ?
C34 C33 H33 120.3 . . ?
C29 C34 H34 119.0 . . ?
C33 C34 C29 122.0(5) . . ?
C33 C34 H34 119.0 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 P1 119.1(4) . . ?
C41 C36 C37 118.9(5) . . ?
C41 C36 P1 121.2(4) . . ?
C36 C37 C42 121.7(5) . . ?
C38 C37 C36 118.8(6) . . ?
C38 C37 C42 119.5(5) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.2(6) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.1(6) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 119.0(6) . . ?
C41 C40 H40 120.5 . . ?
C36 C41 C40 121.0(6) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 119.7(4) . . ?
C44 C43 P1 119.5(3) . . ?
C48 C43 P1 120.7(4) . . ?
C43 C44 C45 117.9(5) . . ?
C43 C44 C49 122.7(4) . . ?
C45 C44 C49 119.4(5) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 C44 121.9(5) . . ?
C46 C45 H45 119.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0(5) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.3(5) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 119.9 . . ?
C47 C48 C43 120.3(5) . . ?
C47 C48 H48 119.9 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Br1 Cu1 Br1 101.77(2) . 2_665 ?
P1 Cu1 Br1 108.48(4) . 2_665 ?
P1 Cu1 Br1 123.12(4) . . ?
P2 Cu1 Br1 110.15(4) . 2_665 ?
P2 Cu1 Br1 122.12(4) . . ?
P2 Cu1 P1 90.79(4) . . ?
C7 N1 C5 119.2(4) . . ?
C19 N1 C5 118.1(4) . . ?
C19 N1 C7 118.7(4) . . ?
C2 P1 C43 99.65(19) . . ?
C2 P1 Cu1 102.71(14) . . ?
C36 P1 C2 106.4(2) . . ?
C36 P1 C43 103.9(2) . . ?
C36 P1 Cu1 106.79(13) . . ?
C43 P1 Cu1 134.63(16) . . ?
C1 P2 C29 101.1(2) . . ?
C1 P2 Cu1 102.20(14) . . ?
C22 P2 C1 102.7(2) . . ?
C22 P2 C29 103.3(2) . . ?
C22 P2 Cu1 128.70(18) . . ?
C29 P2 Cu1 114.82(16) . . ?

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
C1 C2 C3 C4 -1.7(7) . . . . ?
C1 C2 P1 C36 -104.4(4) . . . . ?
C1 C2 P1 C43 147.9(4) . . . . ?
C1 C2 P1 Cu1 7.6(4) . . . . ?
C2 C1 C6 C5 -0.1(7) . . . . ?
C2 C1 P2 C22 -154.0(4) . . . . ?
C2 C1 P2 C29 99.5(4) . . . . ?
C2 C1 P2 Cu1 -19.2(4) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C3 C2 P1 C36 80.3(4) . . . . ?
C3 C2 P1 C43 -27.5(4) . . . . ?
C3 C2 P1 Cu1 -167.7(4) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C3 C4 C5 N1 -179.5(4) . . . . ?
C4 C5 C6 C1 -1.3(7) . . . . ?
C4 C5 N1 C7 110.8(5) . . . . ?
C4 C5 N1 C19 -91.8(5) . . . . ?
C6 C1 C2 C3 1.6(7) . . . . ?
C6 C1 C2 P1 -173.8(3) . . . . ?
C6 C1 P2 C22 27.9(4) . . . . ?
C6 C1 P2 C29 -78.6(4) . . . . ?
C6 C1 P2 Cu1 162.7(3) . . . . ?
C6 C5 N1 C7 -69.9(6) . . . . ?
C6 C5 N1 C19 87.5(5) . . . . ?
C7 C8 C9 C10 1.5(10) . . . . ?
C7 C12 C13 C14 -40.3(7) . . . . ?
C7 C12 C13 C20 -165.8(5) . . . . ?
C7 C12 C13 C21 76.0(6) . . . . ?
C8 C7 C12 C11 4.8(8) . . . . ?
C8 C7 C12 C13 -169.1(5) . . . . ?
C8 C7 N1 C5 1.1(6) . . . . ?
C8 C7 N1 C19 -156.2(4) . . . . ?
C8 C9 C10 C11 -0.5(11) . . . . ?
C9 C10 C11 C12 1.9(11) . . . . ?
C10 C11 C12 C7 -4.0(9) . . . . ?
C10 C11 C12 C13 169.6(6) . . . . ?
C11 C12 C13 C14 146.3(5) . . . . ?
C11 C12 C13 C20 20.7(8) . . . . ?
C11 C12 C13 C21 -97.5(7) . . . . ?
C12 C7 C8 C9 -3.8(8) . . . . ?
C12 C7 N1 C5 -177.6(4) . . . . ?
C12 C7 N1 C19 25.2(6) . . . . ?
C12 C13 C14 C15 -145.0(5) . . . . ?
C12 C13 C14 C19 40.4(6) . . . . ?
C13 C14 C15 C16 -172.1(5) . . . . ?
C13 C14 C19 C18 171.2(4) . . . . ?
C13 C14 C19 N1 -9.8(7) . . . . ?
C14 C15 C16 C17 -0.7(8) . . . . ?
C14 C19 N1 C5 177.4(4) . . . . ?
C14 C19 N1 C7 -25.1(6) . . . . ?
C15 C14 C19 C18 -3.6(7) . . . . ?
C15 C14 C19 N1 175.5(4) . . . . ?
C15 C16 C17 C18 -0.1(8) . . . . ?
C16 C17 C18 C19 -1.0(7) . . . . ?
C17 C18 C19 C14 2.9(7) . . . . ?
C17 C18 C19 N1 -176.1(4) . . . . ?
C18 C19 N1 C5 -3.5(6) . . . . ?
C18 C19 N1 C7 154.0(4) . . . . ?
C19 C14 C15 C16 2.4(8) . . . . ?
C20 C13 C14 C15 -19.3(8) . . . . ?
C20 C13 C14 C19 166.1(5) . . . . ?
C21 C13 C14 C15 99.2(6) . . . . ?
C21 C13 C14 C19 -75.4(6) . . . . ?
C22 C23 C24 C25 -0.6(11) . . . . ?
C23 C22 C27 C26 2.4(8) . . . . ?
C23 C22 P2 C1 70.4(4) . . . . ?
C23 C22 P2 C29 175.3(4) . . . . ?
C23 C22 P2 Cu1 -46.9(5) . . . . ?
C23 C24 C25 C26 -0.7(13) . . . . ?
C24 C25 C26 C27 2.8(13) . . . . ?
C25 C26 C27 C22 -3.7(11) . . . . ?
C27 C22 C23 C24 -0.3(8) . . . . ?
C27 C22 C23 C28 178.8(5) . . . . ?
C27 C22 P2 C1 -110.6(4) . . . . ?
C27 C22 P2 C29 -5.7(5) . . . . ?
C27 C22 P2 Cu1 132.2(4) . . . . ?
C28 C23 C24 C25 -179.7(7) . . . . ?
C29 C30 C31 C32 -0.8(9) . . . . ?
C30 C29 C34 C33 1.5(9) . . . . ?
C30 C29 P2 C1 -178.2(4) . . . . ?
C30 C29 P2 C22 75.7(4) . . . . ?
C30 C29 P2 Cu1 -69.0(4) . . . . ?
C30 C31 C32 C33 1.0(11) . . . . ?
C31 C32 C33 C34 0.1(11) . . . . ?
C32 C33 C34 C29 -1.3(11) . . . . ?
C34 C29 C30 C31 -0.4(8) . . . . ?
C34 C29 C30 C35 177.0(6) . . . . ?
C34 C29 P2 C1 0.3(5) . . . . ?
C34 C29 P2 C22 -105.8(5) . . . . ?
C34 C29 P2 Cu1 109.5(4) . . . . ?
C35 C30 C31 C32 -178.2(6) . . . . ?
C36 C37 C38 C39 0.7(8) . . . . ?
C37 C36 C41 C40 -0.8(7) . . . . ?
C37 C36 P1 C2 -179.1(3) . . . . ?
C37 C36 P1 C43 -74.5(4) . . . . ?
C37 C36 P1 Cu1 71.7(4) . . . . ?
C37 C38 C39 C40 -1.7(9) . . . . ?
C38 C39 C40 C41 1.4(9) . . . . ?
C39 C40 C41 C36 -0.1(8) . . . . ?
C41 C36 C37 C38 0.5(7) . . . . ?
C41 C36 C37 C42 -179.4(4) . . . . ?
C41 C36 P1 C2 10.7(4) . . . . ?
C41 C36 P1 C43 115.3(4) . . . . ?
C41 C36 P1 Cu1 -98.5(4) . . . . ?
C42 C37 C38 C39 -179.4(5) . . . . ?
C43 C44 C45 C46 0.4(7) . . . . ?
C44 C43 C48 C47 -0.2(7) . . . . ?
C44 C43 P1 C2 -80.0(4) . . . . ?
C44 C43 P1 C36 170.3(4) . . . . ?
C44 C43 P1 Cu1 38.8(5) . . . . ?
C44 C45 C46 C47 -0.1(8) . . . . ?
C45 C46 C47 C48 -0.3(8) . . . . ?
C46 C47 C48 C43 0.5(8) . . . . ?
C48 C43 C44 C45 -0.2(7) . . . . ?
C48 C43 C44 C49 -178.4(5) . . . . ?
C48 C43 P1 C2 96.8(4) . . . . ?
C48 C43 P1 C36 -12.9(4) . . . . ?
C48 C43 P1 Cu1 -144.4(3) . . . . ?
C49 C44 C45 C46 178.6(5) . . . . ?
N1 C5 C6 C1 179.4(4) . . . . ?
N1 C7 C8 C9 177.6(5) . . . . ?
N1 C7 C12 C11 -176.5(5) . . . . ?
N1 C7 C12 C13 9.5(7) . . . . ?
P1 C2 C3 C4 173.6(4) . . . . ?
P1 C36 C37 C38 -169.9(4) . . . . ?
P1 C36 C37 C42 10.2(6) . . . . ?
P1 C36 C41 C40 169.4(4) . . . . ?
P1 C43 C44 C45 176.6(4) . . . . ?
P1 C43 C44 C49 -1.6(6) . . . . ?
P1 C43 C48 C47 -177.0(4) . . . . ?
P2 C1 C2 C3 -176.5(3) . . . . ?
P2 C1 C2 P1 8.0(5) . . . . ?
P2 C1 C6 C5 178.0(3) . . . . ?
P2 C22 C23 C24 178.8(5) . . . . ?
P2 C22 C23 C28 -2.2(7) . . . . ?
P2 C22 C27 C26 -176.6(5) . . . . ?
P2 C29 C30 C31 178.1(4) . . . . ?
P2 C29 C30 C35 -4.5(8) . . . . ?
P2 C29 C34 C33 -177.0(5) . . . . ?

_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_mo_2023918cubr_0ma_a
_audit_block_doi                 10.5517/ccdc.csd.cc2l3l8l
_database_code_depnum_ccdc_archive 'CCDC 2386729'
loop_
_audit_author_name
_audit_author_address
'Wenxin Lei' xmirem
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2026-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H70 Br2 Cu2 N2 P4'
_chemical_formula_weight         1590.26

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.690(5)
_cell_length_b                   15.389(5)
_cell_length_c                   18.808(6)
_cell_angle_alpha                89.860(13)
_cell_angle_beta                 80.343(12)
_cell_angle_gamma                77.503(13)
_cell_volume                     4090(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.003
_exptl_absorpt_coefficient_mu    1.620
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            131991
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.169
_diffrn_reflns_theta_max         24.632
_diffrn_reflns_theta_full        24.632
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             13656
_reflns_number_gt                10577
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+3.8038P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13656
_refine_ls_number_parameters     914
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu2 Cu 0.60288(3) 0.36863(3) 0.26232(2) 0.03693(11) Uani 1 1 d . . . . .
Br2 Br 0.75203(3) 0.39985(2) 0.29529(2) 0.04394(11) Uani 1 1 d . . . . .
Cu1 Cu 0.76369(3) 0.24078(3) 0.29038(2) 0.03763(12) Uani 1 1 d . . . . .
Br4 Br 0.59729(2) 0.21577(2) 0.29337(2) 0.03809(10) Uani 1 1 d . . . . .
P1 P 0.47382(6) 0.48057(6) 0.29881(4) 0.02981(19) Uani 1 1 d . . . . .
P2 P 0.82964(6) 0.15636(6) 0.37462(5) 0.0318(2) Uani 1 1 d . . . . .
P3 P 0.58976(7) 0.40786(6) 0.14742(5) 0.0369(2) Uani 1 1 d . . . . .
P4 P 0.84469(6) 0.13614(6) 0.20470(5) 0.0345(2) Uani 1 1 d . . . . .
C89 C 0.4949(2) 0.8539(2) 0.23175(18) 0.0333(8) Uani 1 1 d . . . . .
C88 C 0.4580(2) 0.6528(2) 0.24167(18) 0.0317(8) Uani 1 1 d . . . . .
H88 H 0.427(2) 0.678(2) 0.2862(19) 0.038 Uiso 1 1 d . U . . .
C86 C 0.4915(2) 0.5616(2) 0.22895(17) 0.0309(7) Uani 1 1 d . . . . .
C82 C 0.8495(2) 0.0444(2) 0.33230(18) 0.0317(7) Uani 1 1 d . . . . .
C83 C 0.8520(2) -0.0298(2) 0.37509(19) 0.0335(8) Uani 1 1 d . . . . .
H83 H 0.849(2) -0.023(2) 0.424(2) 0.040 Uiso 1 1 d . U . . .
N10 N 0.8462(2) -0.1864(2) 0.38811(17) 0.0435(8) Uani 1 1 d . . . . .
C81 C 0.8580(2) 0.0346(2) 0.25751(18) 0.0312(7) Uani 1 1 d . . . . .
C90 C 0.7684(3) 0.1441(2) 0.46517(18) 0.0359(8) Uani 1 1 d . . . . .
C91 C 0.4998(3) 0.3647(2) 0.11227(18) 0.0398(9) Uani 1 1 d . . . . .
C87 C 0.5410(2) 0.5283(2) 0.16025(18) 0.0347(8) Uani 1 1 d . . . . .
C84 C 0.4452(2) 0.5467(2) 0.38289(17) 0.0302(7) Uani 1 1 d . . . . .
C85 C 0.3558(3) 0.5682(3) 0.4245(2) 0.0427(9) Uani 1 1 d . . . . .
H85 H 0.303(3) 0.550(3) 0.407(2) 0.051 Uiso 1 1 d . U . . .
C4 C 0.4177(3) 1.0001(3) 0.1249(2) 0.0611(12) Uani 1 1 d . . . . .
H4A H 0.439285 0.939942 0.102808 0.092 Uiso 1 1 calc R U . . .
H4B H 0.470265 1.030753 0.117889 0.092 Uiso 1 1 calc R U . . .
H4C H 0.365952 1.033363 0.102241 0.092 Uiso 1 1 calc R U . . .
C2 C 0.3821(3) 0.9940(2) 0.2067(2) 0.0439(9) Uani 1 1 d . . . . .
C5 C 0.4669(3) 0.9464(2) 0.23991(19) 0.0384(8) Uani 1 1 d . . . . .
N11 N 0.43855(19) 0.80631(17) 0.19924(15) 0.0322(6) Uani 1 1 d . . . . .
C1 C 0.4720(2) 0.7113(2) 0.18626(18) 0.0334(8) Uani 1 1 d . . . . .
C6 C 0.8571(3) -0.1129(2) 0.34440(19) 0.0394(9) Uani 1 1 d . . . . .
C7 C 0.7650(3) -0.1852(3) 0.4418(2) 0.0433(9) Uani 1 1 d . . . . .
C8 C 0.7520(3) -0.2680(3) 0.4705(2) 0.0476(10) Uani 1 1 d . . . . .
C9 C 0.8155(3) -0.3520(3) 0.4344(2) 0.0545(11) Uani 1 1 d . . . . .
C10 C 0.7839(4) -0.3690(3) 0.3620(3) 0.0760(14) Uani 1 1 d . . . . .
H10A H 0.716894 -0.371584 0.371082 0.114 Uiso 1 1 calc R U . . .
H10B H 0.821870 -0.425678 0.339693 0.114 Uiso 1 1 calc R U . . .
H10C H 0.793033 -0.320571 0.329565 0.114 Uiso 1 1 calc R U . . .
C11 C 0.6987(3) -0.1074(3) 0.4670(2) 0.0539(11) Uani 1 1 d . . . . .
H11 H 0.704423 -0.052400 0.445764 0.065 Uiso 1 1 calc R U . . .
C12 C 0.6245(3) -0.1099(3) 0.5230(2) 0.0597(12) Uani 1 1 d . . . . .
H12 H 0.579998 -0.056381 0.539694 0.072 Uiso 1 1 calc R U . . .
C13 C 0.6150(3) -0.1870(3) 0.5539(2) 0.0626(12) Uani 1 1 d . . . . .
H13 H 0.565485 -0.188420 0.593142 0.075 Uiso 1 1 calc R U . . .
C14 C 0.6806(3) -0.2659(3) 0.5264(2) 0.0464(10) Uani 1 1 d . . . . .
H14 H 0.674016 -0.320378 0.548366 0.056 Uiso 1 1 calc R U . . .
C15 C 0.8698(3) -0.1245(2) 0.2693(2) 0.0452(9) Uani 1 1 d . . . . .
C16 C 0.8728(3) -0.0517(2) 0.22593(19) 0.0399(9) Uani 1 1 d . . . . .
C17 C 0.8093(3) 0.1442(3) 0.5267(2) 0.0502(10) Uani 1 1 d . . . . .
H17 H 0.873714 0.147843 0.522602 0.060 Uiso 1 1 calc R U . . .
C18 C 0.7556(4) 0.1391(3) 0.5940(2) 0.0642(12) Uani 1 1 d . . . . .
H18 H 0.783293 0.139989 0.636080 0.077 Uiso 1 1 calc R U . . .
C19 C 0.6637(4) 0.1328(3) 0.6004(2) 0.0644(13) Uani 1 1 d . . . . .
H19 H 0.628006 0.128549 0.646840 0.077 Uiso 1 1 calc R U . . .
C20 C 0.6215(3) 0.1325(3) 0.5396(2) 0.0560(11) Uani 1 1 d . . . . .
H20 H 0.557132 0.128292 0.544728 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6734(3) 0.1384(3) 0.4709(2) 0.0456(9) Uani 1 1 d . . . . .
C22 C 0.9470(3) 0.1676(2) 0.38651(18) 0.0388(8) Uani 1 1 d . . . . .
C23 C 1.0212(3) 0.0957(3) 0.3917(2) 0.0532(11) Uani 1 1 d . . . . .
H23 H 1.011694 0.036713 0.389354 0.064 Uiso 1 1 calc R U . . .
C24 C 1.1088(3) 0.1094(4) 0.4004(3) 0.0679(13) Uani 1 1 d . . . . .
H24 H 1.159073 0.059850 0.403813 0.082 Uiso 1 1 calc R U . . .
C25 C 1.1234(3) 0.1936(4) 0.4040(2) 0.0680(13) Uani 1 1 d . . . . .
H25 H 1.183847 0.202451 0.409595 0.082 Uiso 1 1 calc R U . . .
C26 C 1.0510(4) 0.2659(4) 0.3997(3) 0.0685(13) Uani 1 1 d . . . . .
H26 H 1.061287 0.324472 0.403170 0.082 Uiso 1 1 calc R U . . .
C27 C 0.9627(3) 0.2533(3) 0.3903(2) 0.0529(10) Uani 1 1 d . . . . .
H27 H 0.913149 0.303268 0.386470 0.064 Uiso 1 1 calc R U . . .
C28 C 0.6858(3) 0.3970(3) 0.0704(2) 0.0463(10) Uani 1 1 d . . . . .
C29 C 0.7742(4) 0.3964(4) 0.0852(3) 0.0801(16) Uani 1 1 d . . . . .
H29 H 0.782640 0.401639 0.133898 0.096 Uiso 1 1 calc R U . . .
C30 C 0.8524(4) 0.3881(5) 0.0295(3) 0.115(3) Uani 1 1 d . . . . .
H30 H 0.913371 0.388841 0.039768 0.138 Uiso 1 1 calc R U . . .
C31 C 0.8382(5) 0.3788(5) -0.0409(3) 0.103(2) Uani 1 1 d . . . . .
H31 H 0.890479 0.373195 -0.079237 0.123 Uiso 1 1 calc R U . . .
C32 C 0.7507(4) 0.3776(3) -0.0564(2) 0.0744(15) Uani 1 1 d . . . . .
H32 H 0.742561 0.370622 -0.104972 0.089 Uiso 1 1 calc R U . . .
C33 C 0.6748(3) 0.3867(3) -0.0011(2) 0.0536(11) Uani 1 1 d . . . . .
H33 H 0.614006 0.385818 -0.011768 0.064 Uiso 1 1 calc R U . . .
C34 C 0.4140(3) 0.4171(3) 0.1011(2) 0.0482(10) Uani 1 1 d . . . . .
H34 H 0.401852 0.479733 0.109156 0.058 Uiso 1 1 calc R U . . .
C35 C 0.3454(3) 0.3792(3) 0.0782(2) 0.0597(12) Uani 1 1 d . . . . .
H35 H 0.286686 0.415706 0.071530 0.072 Uiso 1 1 calc R U . . .
C36 C 0.3634(4) 0.2884(4) 0.0654(2) 0.0692(14) Uani 1 1 d . . . . .
H36 H 0.317033 0.261949 0.049705 0.083 Uiso 1 1 calc R U . . .
C37 C 0.4485(4) 0.2363(3) 0.0754(3) 0.0721(14) Uani 1 1 d . . . . .
H37 H 0.461509 0.173908 0.065294 0.087 Uiso 1 1 calc R U . . .
C38 C 0.5156(3) 0.2735(3) 0.0999(2) 0.0544(11) Uani 1 1 d . . . . .
H38 H 0.573096 0.236276 0.108330 0.065 Uiso 1 1 calc R U . . .
C39 C 0.5754(3) 0.8089(3) 0.2573(2) 0.0455(9) Uani 1 1 d . . . . .
H39 H 0.594852 0.745949 0.251406 0.055 Uiso 1 1 calc R U . . .
C40 C 0.6273(3) 0.8565(3) 0.2916(2) 0.0554(11) Uani 1 1 d . . . . .
H40 H 0.682503 0.825922 0.308637 0.067 Uiso 1 1 calc R U . . .
C41 C 0.5992(3) 0.9472(3) 0.3009(2) 0.0596(12) Uani 1 1 d . . . . .
H41 H 0.634057 0.979365 0.325116 0.071 Uiso 1 1 calc R U . . .
C42 C 0.5201(3) 0.9916(3) 0.2751(2) 0.0526(10) Uani 1 1 d . . . . .
H42 H 0.501433 1.054555 0.281313 0.063 Uiso 1 1 calc R U . . .
C43 C 0.3094(3) 0.9365(2) 0.21459(19) 0.0387(8) Uani 1 1 d . . . . .
C44 C 0.3409(2) 0.8432(2) 0.20484(17) 0.0325(8) Uani 1 1 d . . . . .
C45 C 0.2759(3) 0.7904(2) 0.20147(19) 0.0405(9) Uani 1 1 d . . . . .
H45 H 0.297775 0.727943 0.192850 0.049 Uiso 1 1 calc R U . . .
C46 C 0.1802(3) 0.8273(3) 0.2105(2) 0.0500(10) Uani 1 1 d . . . . .
H46 H 0.136810 0.790353 0.207170 0.060 Uiso 1 1 calc R U . . .
C47 C 0.1474(3) 0.9171(3) 0.2241(2) 0.0556(11) Uani 1 1 d . . . . .
H47 H 0.081388 0.942308 0.232275 0.067 Uiso 1 1 calc R U . . .
C48 C 0.2118(3) 0.9706(3) 0.2260(2) 0.0490(10) Uani 1 1 d . . . . .
H48 H 0.188658 1.032807 0.235282 0.059 Uiso 1 1 calc R U . . .
C49 C 0.3414(3) 1.0886(3) 0.2398(3) 0.0734(15) Uani 1 1 d . . . . .
H49A H 0.288828 1.117838 0.216202 0.110 Uiso 1 1 calc R U . . .
H49B H 0.390889 1.122945 0.232866 0.110 Uiso 1 1 calc R U . . .
H49C H 0.318445 1.085137 0.291579 0.110 Uiso 1 1 calc R U . . .
C50 C 0.5191(3) 0.6790(2) 0.11908(19) 0.0420(9) Uani 1 1 d . . . . .
H50 H 0.528048 0.718984 0.081319 0.050 Uiso 1 1 calc R U . . .
C51 C 0.5540(3) 0.5880(2) 0.1060(2) 0.0456(9) Uani 1 1 d . . . . .
H51 H 0.586973 0.566377 0.059407 0.055 Uiso 1 1 calc R U . . .
C52 C 0.3625(2) 0.4547(2) 0.28503(17) 0.0339(8) Uani 1 1 d . . . . .
C53 C 0.2881(3) 0.5184(3) 0.2658(2) 0.0455(9) Uani 1 1 d . . . . .
H53 H 0.294581 0.578203 0.259997 0.055 Uiso 1 1 calc R U . . .
C54 C 0.2053(3) 0.4955(3) 0.2551(2) 0.0570(11) Uani 1 1 d . . . . .
H54 H 0.155549 0.539307 0.241541 0.068 Uiso 1 1 calc R U . . .
C55 C 0.1950(3) 0.4085(3) 0.2642(3) 0.0628(12) Uani 1 1 d . . . . .
H55 H 0.137963 0.392542 0.257425 0.075 Uiso 1 1 calc R U . . .
C56 C 0.2671(3) 0.3461(3) 0.2827(3) 0.0608(12) Uani 1 1 d . . . . .
H56 H 0.260095 0.286425 0.288797 0.073 Uiso 1 1 calc R U . . .
C57 C 0.3509(3) 0.3681(2) 0.2930(2) 0.0441(9) Uani 1 1 d . . . . .
H57 H 0.400650 0.323471 0.305652 0.053 Uiso 1 1 calc R U . . .
C58 C 0.3405(3) 0.6143(3) 0.4905(2) 0.0536(11) Uani 1 1 d . . . . .
H58 H 0.278868 0.628123 0.518706 0.064 Uiso 1 1 calc R U . . .
C59 C 0.4136(3) 0.6398(3) 0.5152(2) 0.0527(11) Uani 1 1 d . . . . .
H59 H 0.402716 0.671668 0.560145 0.063 Uiso 1 1 calc R U . . .
C60 C 0.5030(3) 0.6190(3) 0.4746(2) 0.0592(12) Uani 1 1 d . . . . .
H60 H 0.553934 0.636672 0.491413 0.071 Uiso 1 1 calc R U . . .
C61 C 0.5188(3) 0.5721(3) 0.4090(2) 0.0514(10) Uani 1 1 d . . . . .
H61 H 0.580957 0.557142 0.381620 0.062 Uiso 1 1 calc R U . . .
C62 C 0.7952(3) 0.1112(3) 0.1266(2) 0.0484(10) Uani 1 1 d . . . . .
C63 C 0.8182(4) 0.1526(3) 0.0621(2) 0.0733(15) Uani 1 1 d . . . . .
H63 H 0.864417 0.187775 0.058723 0.088 Uiso 1 1 calc R U . . .
C64 C 0.7765(6) 0.1441(4) 0.0033(3) 0.106(2) Uani 1 1 d . . . . .
H64 H 0.793944 0.172161 -0.040328 0.127 Uiso 1 1 calc R U . . .
C65 C 0.7105(5) 0.0952(5) 0.0088(4) 0.101(2) Uani 1 1 d . . . . .
H65 H 0.680941 0.090195 -0.031783 0.122 Uiso 1 1 calc R U . . .
C66 C 0.6836(4) 0.0523(4) 0.0700(4) 0.094(2) Uani 1 1 d . . . . .
H66 H 0.637956 0.016793 0.071448 0.113 Uiso 1 1 calc R U . . .
C67 C 0.7262(3) 0.0623(3) 0.1318(3) 0.0680(13) Uani 1 1 d . . . . .
H67 H 0.707051 0.035615 0.175789 0.082 Uiso 1 1 calc R U . . .
C68 C 0.9653(3) 0.1414(3) 0.1650(2) 0.0465(10) Uani 1 1 d . . . . .
C69 C 1.0010(3) 0.2106(4) 0.1860(2) 0.0675(13) Uani 1 1 d . . . . .
H69 H 0.963655 0.254101 0.220915 0.081 Uiso 1 1 calc R U . . .
C70 C 1.0932(4) 0.2166(5) 0.1555(3) 0.0947(19) Uani 1 1 d . . . . .
H70 H 1.118799 0.263400 0.171153 0.114 Uiso 1 1 calc R U . . .
C71 C 1.1459(4) 0.1573(5) 0.1044(4) 0.103(2) Uani 1 1 d . . . . .
H71 H 1.207373 0.163627 0.083084 0.123 Uiso 1 1 calc R U . . .
C72 C 1.1116(4) 0.0882(4) 0.0830(4) 0.104(2) Uani 1 1 d . . . . .
H72 H 1.149446 0.046019 0.047347 0.124 Uiso 1 1 calc R U . . .
C73 C 1.0206(3) 0.0791(3) 0.1134(3) 0.0771(16) Uani 1 1 d . . . . .
H73 H 0.996919 0.030473 0.098847 0.092 Uiso 1 1 calc R U . . .
C74 C 0.9284(3) -0.2539(2) 0.3913(2) 0.0413(9) Uani 1 1 d . . . . .
C75 C 1.0189(3) -0.2369(3) 0.3703(2) 0.0517(10) Uani 1 1 d . . . . .
C76 C 1.0963(3) -0.3033(3) 0.3775(2) 0.0625(12) Uani 1 1 d . . . . .
H76 H 1.158289 -0.293458 0.362797 0.075 Uiso 1 1 calc R U . . .
C77 C 1.0850(3) -0.3828(3) 0.4053(3) 0.0682(13) Uani 1 1 d . . . . .
H77 H 1.139136 -0.426819 0.411418 0.082 Uiso 1 1 calc R U . . .
C78 C 0.9978(3) -0.4001(3) 0.4244(3) 0.0628(12) Uani 1 1 d . . . . .
H78 H 0.991871 -0.456529 0.442779 0.075 Uiso 1 1 calc R U . . .
C79 C 0.9161(3) -0.3362(3) 0.4177(2) 0.0486(10) Uani 1 1 d . . . . .
C80 C 0.8094(4) -0.4320(3) 0.4816(3) 0.0773(15) Uani 1 1 d . . . . .
H80A H 0.829723 -0.422207 0.527384 0.116 Uiso 1 1 calc R U . . .
H80B H 0.850687 -0.485730 0.456606 0.116 Uiso 1 1 calc R U . . .
H80C H 0.743974 -0.439592 0.491044 0.116 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
Cu2 P3 2.2705(12) . ?
Cu2 P1 2.2779(11) . ?
Cu2 Br4 2.4376(10) . ?
Cu2 Br2 2.5157(10) . ?
Cu2 Cu1 2.8516(10) . ?
Br2 Cu1 2.4176(10) . ?
Cu1 P2 2.2576(11) . ?
Cu1 P4 2.2684(12) . ?
Cu1 Br4 2.5470(10) . ?
P1 C84 1.820(3) . ?
P1 C52 1.824(4) . ?
P1 C86 1.835(3) . ?
P2 C90 1.817(3) . ?
P2 C22 1.820(4) . ?
P2 C82 1.843(4) . ?
P3 C91 1.816(4) . ?
P3 C28 1.825(4) . ?
P3 C87 1.838(4) . ?
P4 C62 1.821(4) . ?
P4 C68 1.822(4) . ?
P4 C81 1.842(3) . ?
C89 C39 1.395(5) . ?
C89 C5 1.396(5) . ?
C89 N11 1.424(4) . ?
C88 C86 1.390(5) . ?
C88 C1 1.394(5) . ?
C88 H88 0.92(3) . ?
C86 C87 1.410(5) . ?
C82 C83 1.394(5) . ?
C82 C81 1.397(5) . ?
C83 C6 1.386(5) . ?
C83 H83 0.92(4) . ?
N10 C6 1.418(4) . ?
N10 C74 1.422(5) . ?
N10 C7 1.425(5) . ?
C81 C16 1.413(5) . ?
C90 C17 1.390(5) . ?
C90 C21 1.404(5) . ?
C91 C38 1.386(5) . ?
C91 C34 1.390(5) . ?
C87 C51 1.387(5) . ?
C84 C85 1.384(5) . ?
C84 C61 1.387(5) . ?
C85 C58 1.391(5) . ?
C85 H85 0.98(4) . ?
C4 C2 1.549(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 C43 1.517(5) . ?
C2 C5 1.530(5) . ?
C2 C49 1.538(5) . ?
C5 C42 1.394(5) . ?
N11 C44 1.411(4) . ?
N11 C1 1.445(4) . ?
C1 C50 1.373(5) . ?
C6 C15 1.401(5) . ?
C7 C11 1.396(5) . ?
C7 C8 1.420(5) . ?
C8 C14 1.350(5) . ?
C8 C9 1.507(6) . ?
C9 C80 1.526(5) . ?
C9 C79 1.531(6) . ?
C9 C10 1.550(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.390(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.343(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.415(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.388(5) . ?
C17 C18 1.387(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.360(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(5) . ?
C20 H20 0.9500 . ?
C22 C27 1.390(5) . ?
C22 C23 1.392(5) . ?
C23 C24 1.384(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.362(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.372(6) . ?
C28 C33 1.395(5) . ?
C29 C30 1.402(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.392(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.374(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.394(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.370(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.377(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.396(5) . ?
C43 C44 1.412(5) . ?
C44 C45 1.390(5) . ?
C45 C46 1.380(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.371(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.390(5) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.383(5) . ?
C52 C53 1.397(5) . ?
C53 C54 1.383(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.360(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.389(6) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.369(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.375(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.391(6) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C67 1.379(6) . ?
C62 C63 1.394(6) . ?
C63 C64 1.370(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.340(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.369(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.432(7) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.371(6) . ?
C68 C73 1.387(6) . ?
C69 C70 1.401(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.344(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.359(9) . ?
C71 H71 0.9500 . ?
C72 C73 1.398(7) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C79 1.397(5) . ?
C74 C75 1.401(5) . ?
C75 C76 1.380(6) . ?
C76 C77 1.361(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.355(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.400(6) . ?
C78 H78 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 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
P3 Cu2 P1 87.12(4) . . ?
P3 Cu2 Br4 117.49(3) . . ?
P1 Cu2 Br4 119.78(4) . . ?
P3 Cu2 Br2 110.73(3) . . ?
P1 Cu2 Br2 112.82(4) . . ?
Br4 Cu2 Br2 107.74(2) . . ?
P3 Cu2 Cu1 120.19(3) . . ?
P1 Cu2 Cu1 151.62(3) . . ?
Br4 Cu2 Cu1 56.93(2) . . ?
Br2 Cu2 Cu1 53.10(3) . . ?
Cu1 Br2 Cu2 70.59(2) . . ?
P2 Cu1 P4 89.19(4) . . ?
P2 Cu1 Br2 119.16(3) . . ?
P4 Cu1 Br2 130.34(3) . . ?
P2 Cu1 Br4 108.40(3) . . ?
P4 Cu1 Br4 99.50(4) . . ?
Br2 Cu1 Br4 107.37(2) . . ?
P2 Cu1 Cu2 145.55(3) . . ?
P4 Cu1 Cu2 120.38(3) . . ?
Br2 Cu1 Cu2 56.31(2) . . ?
Br4 Cu1 Cu2 53.32(3) . . ?
Cu2 Br4 Cu1 69.75(2) . . ?
C84 P1 C52 105.20(15) . . ?
C84 P1 C86 104.03(15) . . ?
C52 P1 C86 101.98(15) . . ?
C84 P1 Cu2 127.41(11) . . ?
C52 P1 Cu2 113.89(12) . . ?
C86 P1 Cu2 100.82(11) . . ?
C90 P2 C22 104.84(16) . . ?
C90 P2 C82 103.34(16) . . ?
C22 P2 C82 104.24(16) . . ?
C90 P2 Cu1 124.40(12) . . ?
C22 P2 Cu1 116.69(12) . . ?
C82 P2 Cu1 100.53(11) . . ?
C91 P3 C28 103.67(18) . . ?
C91 P3 C87 104.73(17) . . ?
C28 P3 C87 104.72(17) . . ?
C91 P3 Cu2 113.45(11) . . ?
C28 P3 Cu2 126.83(14) . . ?
C87 P3 Cu2 101.16(11) . . ?
C62 P4 C68 102.62(19) . . ?
C62 P4 C81 106.21(18) . . ?
C68 P4 C81 104.60(16) . . ?
C62 P4 Cu1 121.94(13) . . ?
C68 P4 Cu1 118.30(15) . . ?
C81 P4 Cu1 101.40(11) . . ?
C39 C89 C5 120.0(3) . . ?
C39 C89 N11 120.8(3) . . ?
C5 C89 N11 119.1(3) . . ?
C86 C88 C1 120.1(3) . . ?
C86 C88 H88 123(2) . . ?
C1 C88 H88 117(2) . . ?
C88 C86 C87 120.0(3) . . ?
C88 C86 P1 122.5(2) . . ?
C87 C86 P1 117.5(2) . . ?
C83 C82 C81 120.0(3) . . ?
C83 C82 P2 120.0(3) . . ?
C81 C82 P2 119.9(2) . . ?
C6 C83 C82 120.4(3) . . ?
C6 C83 H83 121(2) . . ?
C82 C83 H83 119(2) . . ?
C6 N10 C74 117.6(3) . . ?
C6 N10 C7 122.9(3) . . ?
C74 N10 C7 117.5(3) . . ?
C82 C81 C16 119.2(3) . . ?
C82 C81 P4 117.9(3) . . ?
C16 C81 P4 122.9(3) . . ?
C17 C90 C21 120.3(3) . . ?
C17 C90 P2 123.7(3) . . ?
C21 C90 P2 115.9(3) . . ?
C38 C91 C34 118.1(4) . . ?
C38 C91 P3 117.9(3) . . ?
C34 C91 P3 123.9(3) . . ?
C51 C87 C86 118.8(3) . . ?
C51 C87 P3 122.7(3) . . ?
C86 C87 P3 118.4(2) . . ?
C85 C84 C61 118.2(3) . . ?
C85 C84 P1 124.0(3) . . ?
C61 C84 P1 117.8(3) . . ?
C84 C85 C58 120.7(4) . . ?
C84 C85 H85 119(2) . . ?
C58 C85 H85 121(2) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C43 C2 C5 108.6(3) . . ?
C43 C2 C49 112.8(3) . . ?
C5 C2 C49 111.6(3) . . ?
C43 C2 C4 107.2(3) . . ?
C5 C2 C4 107.2(3) . . ?
C49 C2 C4 109.1(3) . . ?
C42 C5 C89 118.4(3) . . ?
C42 C5 C2 123.0(3) . . ?
C89 C5 C2 118.5(3) . . ?
C44 N11 C89 118.7(3) . . ?
C44 N11 C1 118.7(3) . . ?
C89 N11 C1 118.6(3) . . ?
C50 C1 C88 120.0(3) . . ?
C50 C1 N11 119.5(3) . . ?
C88 C1 N11 120.5(3) . . ?
C83 C6 C15 120.0(3) . . ?
C83 C6 N10 120.9(3) . . ?
C15 C6 N10 119.0(3) . . ?
C11 C7 C8 119.2(4) . . ?
C11 C7 N10 123.3(3) . . ?
C8 C7 N10 117.5(3) . . ?
C14 C8 C7 117.4(4) . . ?
C14 C8 C9 124.5(4) . . ?
C7 C8 C9 118.0(3) . . ?
C8 C9 C80 111.2(4) . . ?
C8 C9 C79 107.6(3) . . ?
C80 C9 C79 112.2(4) . . ?
C8 C9 C10 108.8(4) . . ?
C80 C9 C10 108.8(4) . . ?
C79 C9 C10 108.2(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C7 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C7 C11 H11 119.7 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 118.4(4) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C8 C14 C13 123.4(4) . . ?
C8 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C16 C15 C6 119.7(3) . . ?
C15 C16 C81 120.2(3) . . ?
C18 C17 C90 119.7(4) . . ?
C18 C17 H17 120.2 . . ?
C90 C17 H17 120.2 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C90 118.5(4) . . ?
C27 C22 C23 118.7(4) . . ?
C27 C22 P2 117.6(3) . . ?
C23 C22 P2 123.7(3) . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.3(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 120.1(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.1(4) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C33 119.0(4) . . ?
C29 C28 P3 116.9(3) . . ?
C33 C28 P3 124.1(3) . . ?
C28 C29 C30 120.9(5) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 118.2(6) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C32 C31 C30 121.5(5) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 119.4(5) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C28 120.9(5) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C91 C34 C35 121.2(4) . . ?
C91 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 119.6(5) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C37 C36 C35 119.7(5) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 120.7(5) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C91 120.7(4) . . ?
C37 C38 H38 119.7 . . ?
C91 C38 H38 119.7 . . ?
C40 C39 C89 119.8(4) . . ?
C40 C39 H39 120.1 . . ?
C89 C39 H39 120.1 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 119.7(4) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C5 121.6(4) . . ?
C41 C42 H42 119.2 . . ?
C5 C42 H42 119.2 . . ?
C48 C43 C44 117.1(3) . . ?
C48 C43 C2 123.8(3) . . ?
C44 C43 C2 119.0(3) . . ?
C45 C44 N11 121.8(3) . . ?
C45 C44 C43 119.9(3) . . ?
N11 C44 C43 118.3(3) . . ?
C46 C45 C44 121.0(4) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C47 C46 C45 120.2(4) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C48 119.2(4) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C47 C48 C43 122.5(4) . . ?
C47 C48 H48 118.8 . . ?
C43 C48 H48 118.8 . . ?
C2 C49 H49A 109.5 . . ?
C2 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C2 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C1 C50 C51 120.4(3) . . ?
C1 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C87 C51 C50 120.7(3) . . ?
C87 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C57 C52 C53 118.2(3) . . ?
C57 C52 P1 119.0(3) . . ?
C53 C52 P1 122.9(3) . . ?
C54 C53 C52 120.9(4) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 119.9(4) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 119.5(4) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 121.1(4) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C52 C57 C56 120.5(4) . . ?
C52 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C59 C58 C85 120.5(4) . . ?
C59 C58 H58 119.7 . . ?
C85 C58 H58 119.7 . . ?
C58 C59 C60 119.6(4) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C59 C60 C61 120.1(4) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C84 C61 C60 120.9(4) . . ?
C84 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C67 C62 C63 118.6(4) . . ?
C67 C62 P4 121.8(3) . . ?
C63 C62 P4 118.9(4) . . ?
C64 C63 C62 122.2(6) . . ?
C64 C63 H63 118.9 . . ?
C62 C63 H63 118.9 . . ?
C65 C64 C63 118.6(7) . . ?
C65 C64 H64 120.7 . . ?
C63 C64 H64 120.7 . . ?
C64 C65 C66 123.1(6) . . ?
C64 C65 H65 118.4 . . ?
C66 C65 H65 118.4 . . ?
C65 C66 C67 118.3(6) . . ?
C65 C66 H66 120.8 . . ?
C67 C66 H66 120.8 . . ?
C62 C67 C66 119.1(6) . . ?
C62 C67 H67 120.5 . . ?
C66 C67 H67 120.5 . . ?
C69 C68 C73 119.4(4) . . ?
C69 C68 P4 118.4(3) . . ?
C73 C68 P4 122.2(4) . . ?
C68 C69 C70 119.4(5) . . ?
C68 C69 H69 120.3 . . ?
C70 C69 H69 120.3 . . ?
C71 C70 C69 121.1(6) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C70 C71 C72 120.2(5) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C73 120.2(6) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C68 C73 C72 119.6(6) . . ?
C68 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C79 C74 C75 121.3(4) . . ?
C79 C74 N10 118.1(3) . . ?
C75 C74 N10 120.6(3) . . ?
C76 C75 C74 118.3(4) . . ?
C77 C76 C75 120.7(4) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C78 C77 C76 121.1(4) . . ?
C78 C77 H77 119.5 . . ?
C76 C77 H77 119.5 . . ?
C77 C78 C79 121.2(4) . . ?
C77 C78 H78 119.4 . . ?
C79 C78 H78 119.4 . . ?
C74 C79 C78 117.2(4) . . ?
C74 C79 C9 118.2(3) . . ?
C78 C79 C9 124.5(4) . . ?
C9 C80 H80A 109.5 . . ?
C9 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C9 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
C1 C88 C86 C87 1.0(5) . . . . ?
C1 C88 C86 P1 -178.9(3) . . . . ?
C84 P1 C86 C88 -18.3(3) . . . . ?
C52 P1 C86 C88 90.9(3) . . . . ?
Cu2 P1 C86 C88 -151.6(3) . . . . ?
C84 P1 C86 C87 161.8(3) . . . . ?
C52 P1 C86 C87 -89.0(3) . . . . ?
Cu2 P1 C86 C87 28.5(3) . . . . ?
C90 P2 C82 C83 -23.8(3) . . . . ?
C22 P2 C82 C83 85.6(3) . . . . ?
Cu1 P2 C82 C83 -153.2(3) . . . . ?
C90 P2 C82 C81 153.4(3) . . . . ?
C22 P2 C82 C81 -97.3(3) . . . . ?
Cu1 P2 C82 C81 24.0(3) . . . . ?
C81 C82 C83 C6 -3.8(5) . . . . ?
P2 C82 C83 C6 173.3(3) . . . . ?
C83 C82 C81 C16 -2.6(5) . . . . ?
P2 C82 C81 C16 -179.8(3) . . . . ?
C83 C82 C81 P4 175.2(2) . . . . ?
P2 C82 C81 P4 -1.9(4) . . . . ?
C62 P4 C81 C82 -149.5(3) . . . . ?
C68 P4 C81 C82 102.4(3) . . . . ?
Cu1 P4 C81 C82 -21.1(3) . . . . ?
C62 P4 C81 C16 28.3(3) . . . . ?
C68 P4 C81 C16 -79.8(3) . . . . ?
Cu1 P4 C81 C16 156.6(3) . . . . ?
C22 P2 C90 C17 0.0(4) . . . . ?
C82 P2 C90 C17 109.0(3) . . . . ?
Cu1 P2 C90 C17 -138.1(3) . . . . ?
C22 P2 C90 C21 177.0(3) . . . . ?
C82 P2 C90 C21 -74.0(3) . . . . ?
Cu1 P2 C90 C21 38.9(3) . . . . ?
C28 P3 C91 C38 73.0(3) . . . . ?
C87 P3 C91 C38 -177.4(3) . . . . ?
Cu2 P3 C91 C38 -68.1(3) . . . . ?
C28 P3 C91 C34 -110.9(3) . . . . ?
C87 P3 C91 C34 -1.3(3) . . . . ?
Cu2 P3 C91 C34 108.1(3) . . . . ?
C88 C86 C87 C51 -1.1(5) . . . . ?
P1 C86 C87 C51 178.9(3) . . . . ?
C88 C86 C87 P3 176.6(3) . . . . ?
P1 C86 C87 P3 -3.5(4) . . . . ?
C91 P3 C87 C51 -87.9(3) . . . . ?
C28 P3 C87 C51 20.9(4) . . . . ?
Cu2 P3 C87 C51 154.0(3) . . . . ?
C91 P3 C87 C86 94.6(3) . . . . ?
C28 P3 C87 C86 -156.7(3) . . . . ?
Cu2 P3 C87 C86 -23.6(3) . . . . ?
C52 P1 C84 C85 1.0(3) . . . . ?
C86 P1 C84 C85 107.8(3) . . . . ?
Cu2 P1 C84 C85 -136.4(3) . . . . ?
C52 P1 C84 C61 176.6(3) . . . . ?
C86 P1 C84 C61 -76.6(3) . . . . ?
Cu2 P1 C84 C61 39.2(3) . . . . ?
C61 C84 C85 C58 0.3(6) . . . . ?
P1 C84 C85 C58 175.9(3) . . . . ?
C39 C89 C5 C42 -1.1(5) . . . . ?
N11 C89 C5 C42 176.9(3) . . . . ?
C39 C89 C5 C2 175.9(3) . . . . ?
N11 C89 C5 C2 -6.1(5) . . . . ?
C43 C2 C5 C42 -146.2(4) . . . . ?
C49 C2 C5 C42 -21.1(5) . . . . ?
C4 C2 C5 C42 98.3(4) . . . . ?
C43 C2 C5 C89 36.9(5) . . . . ?
C49 C2 C5 C89 161.9(4) . . . . ?
C4 C2 C5 C89 -78.7(4) . . . . ?
C39 C89 N11 C44 150.6(3) . . . . ?
C5 C89 N11 C44 -27.4(4) . . . . ?
C39 C89 N11 C1 -6.5(5) . . . . ?
C5 C89 N11 C1 175.5(3) . . . . ?
C86 C88 C1 C50 -0.2(5) . . . . ?
C86 C88 C1 N11 -179.1(3) . . . . ?
C44 N11 C1 C50 105.6(4) . . . . ?
C89 N11 C1 C50 -97.3(4) . . . . ?
C44 N11 C1 C88 -75.5(4) . . . . ?
C89 N11 C1 C88 81.6(4) . . . . ?
C82 C83 C6 C15 6.7(5) . . . . ?
C82 C83 C6 N10 -171.0(3) . . . . ?
C74 N10 C6 C83 -107.4(4) . . . . ?
C7 N10 C6 C83 56.2(5) . . . . ?
C74 N10 C6 C15 74.9(5) . . . . ?
C7 N10 C6 C15 -121.6(4) . . . . ?
C6 N10 C7 C11 -14.0(6) . . . . ?
C74 N10 C7 C11 149.6(4) . . . . ?
C6 N10 C7 C8 166.1(3) . . . . ?
C74 N10 C7 C8 -30.3(5) . . . . ?
C11 C7 C8 C14 -6.5(6) . . . . ?
N10 C7 C8 C14 173.4(3) . . . . ?
C11 C7 C8 C9 170.6(4) . . . . ?
N10 C7 C8 C9 -9.5(5) . . . . ?
C14 C8 C9 C80 -17.1(6) . . . . ?
C7 C8 C9 C80 166.1(4) . . . . ?
C14 C8 C9 C79 -140.3(4) . . . . ?
C7 C8 C9 C79 42.9(5) . . . . ?
C14 C8 C9 C10 102.7(5) . . . . ?
C7 C8 C9 C10 -74.2(5) . . . . ?
C8 C7 C11 C12 4.4(6) . . . . ?
N10 C7 C11 C12 -175.5(4) . . . . ?
C7 C11 C12 C13 -0.1(7) . . . . ?
C11 C12 C13 C14 -2.0(7) . . . . ?
C7 C8 C14 C13 4.6(6) . . . . ?
C9 C8 C14 C13 -172.3(4) . . . . ?
C12 C13 C14 C8 -0.3(6) . . . . ?
C83 C6 C15 C16 -3.0(6) . . . . ?
N10 C6 C15 C16 174.8(3) . . . . ?
C6 C15 C16 C81 -3.5(6) . . . . ?
C82 C81 C16 C15 6.3(5) . . . . ?
P4 C81 C16 C15 -171.5(3) . . . . ?
C21 C90 C17 C18 -0.2(6) . . . . ?
P2 C90 C17 C18 176.6(3) . . . . ?
C90 C17 C18 C19 0.8(7) . . . . ?
C17 C18 C19 C20 -0.8(7) . . . . ?
C18 C19 C20 C21 0.2(7) . . . . ?
C19 C20 C21 C90 0.3(6) . . . . ?
C17 C90 C21 C20 -0.3(6) . . . . ?
P2 C90 C21 C20 -177.4(3) . . . . ?
C90 P2 C22 C27 -96.4(3) . . . . ?
C82 P2 C22 C27 155.4(3) . . . . ?
Cu1 P2 C22 C27 45.6(3) . . . . ?
C90 P2 C22 C23 83.8(3) . . . . ?
C82 P2 C22 C23 -24.5(4) . . . . ?
Cu1 P2 C22 C23 -134.3(3) . . . . ?
C27 C22 C23 C24 -0.1(6) . . . . ?
P2 C22 C23 C24 179.7(3) . . . . ?
C22 C23 C24 C25 0.1(7) . . . . ?
C23 C24 C25 C26 0.5(7) . . . . ?
C24 C25 C26 C27 -1.1(7) . . . . ?
C23 C22 C27 C26 -0.5(6) . . . . ?
P2 C22 C27 C26 179.7(3) . . . . ?
C25 C26 C27 C22 1.1(7) . . . . ?
C91 P3 C28 C29 -159.2(4) . . . . ?
C87 P3 C28 C29 91.3(4) . . . . ?
Cu2 P3 C28 C29 -25.3(4) . . . . ?
C91 P3 C28 C33 18.7(4) . . . . ?
C87 P3 C28 C33 -90.9(4) . . . . ?
Cu2 P3 C28 C33 152.6(3) . . . . ?
C33 C28 C29 C30 1.9(8) . . . . ?
P3 C28 C29 C30 179.8(5) . . . . ?
C28 C29 C30 C31 -1.2(10) . . . . ?
C29 C30 C31 C32 0.0(11) . . . . ?
C30 C31 C32 C33 0.6(10) . . . . ?
C31 C32 C33 C28 0.0(8) . . . . ?
C29 C28 C33 C32 -1.3(7) . . . . ?
P3 C28 C33 C32 -179.1(3) . . . . ?
C38 C91 C34 C35 0.2(5) . . . . ?
P3 C91 C34 C35 -175.9(3) . . . . ?
C91 C34 C35 C36 -1.0(6) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C35 C36 C37 C38 1.6(7) . . . . ?
C36 C37 C38 C91 -2.5(7) . . . . ?
C34 C91 C38 C37 1.6(6) . . . . ?
P3 C91 C38 C37 177.9(3) . . . . ?
C5 C89 C39 C40 0.6(6) . . . . ?
N11 C89 C39 C40 -177.4(3) . . . . ?
C89 C39 C40 C41 0.6(6) . . . . ?
C39 C40 C41 C42 -1.2(7) . . . . ?
C40 C41 C42 C5 0.6(7) . . . . ?
C89 C5 C42 C41 0.6(6) . . . . ?
C2 C5 C42 C41 -176.4(4) . . . . ?
C5 C2 C43 C48 145.9(4) . . . . ?
C49 C2 C43 C48 21.6(5) . . . . ?
C4 C2 C43 C48 -98.5(4) . . . . ?
C5 C2 C43 C44 -38.8(5) . . . . ?
C49 C2 C43 C44 -163.2(4) . . . . ?
C4 C2 C43 C44 76.7(4) . . . . ?
C89 N11 C44 C45 -154.1(3) . . . . ?
C1 N11 C44 C45 3.0(5) . . . . ?
C89 N11 C44 C43 25.5(4) . . . . ?
C1 N11 C44 C43 -177.5(3) . . . . ?
C48 C43 C44 C45 4.8(5) . . . . ?
C2 C43 C44 C45 -170.8(3) . . . . ?
C48 C43 C44 N11 -174.8(3) . . . . ?
C2 C43 C44 N11 9.6(5) . . . . ?
N11 C44 C45 C46 176.9(3) . . . . ?
C43 C44 C45 C46 -2.7(5) . . . . ?
C44 C45 C46 C47 -1.1(6) . . . . ?
C45 C46 C47 C48 2.5(6) . . . . ?
C46 C47 C48 C43 -0.2(6) . . . . ?
C44 C43 C48 C47 -3.4(6) . . . . ?
C2 C43 C48 C47 171.9(4) . . . . ?
C88 C1 C50 C51 -0.6(6) . . . . ?
N11 C1 C50 C51 178.3(3) . . . . ?
C86 C87 C51 C50 0.3(6) . . . . ?
P3 C87 C51 C50 -177.3(3) . . . . ?
C1 C50 C51 C87 0.5(6) . . . . ?
C84 P1 C52 C57 -109.3(3) . . . . ?
C86 P1 C52 C57 142.3(3) . . . . ?
Cu2 P1 C52 C57 34.7(3) . . . . ?
C84 P1 C52 C53 71.4(3) . . . . ?
C86 P1 C52 C53 -36.9(3) . . . . ?
Cu2 P1 C52 C53 -144.6(3) . . . . ?
C57 C52 C53 C54 0.0(6) . . . . ?
P1 C52 C53 C54 179.3(3) . . . . ?
C52 C53 C54 C55 0.6(6) . . . . ?
C53 C54 C55 C56 -0.7(7) . . . . ?
C54 C55 C56 C57 0.2(7) . . . . ?
C53 C52 C57 C56 -0.6(6) . . . . ?
P1 C52 C57 C56 -179.8(3) . . . . ?
C55 C56 C57 C52 0.5(7) . . . . ?
C84 C85 C58 C59 0.5(6) . . . . ?
C85 C58 C59 C60 -0.5(6) . . . . ?
C58 C59 C60 C61 -0.2(7) . . . . ?
C85 C84 C61 C60 -1.0(6) . . . . ?
P1 C84 C61 C60 -176.9(3) . . . . ?
C59 C60 C61 C84 1.0(7) . . . . ?
C68 P4 C62 C67 149.2(3) . . . . ?
C81 P4 C62 C67 39.7(4) . . . . ?
Cu1 P4 C62 C67 -75.4(4) . . . . ?
C68 P4 C62 C63 -39.6(4) . . . . ?
C81 P4 C62 C63 -149.1(3) . . . . ?
Cu1 P4 C62 C63 95.8(3) . . . . ?
C67 C62 C63 C64 -1.9(7) . . . . ?
P4 C62 C63 C64 -173.3(4) . . . . ?
C62 C63 C64 C65 0.9(9) . . . . ?
C63 C64 C65 C66 -1.0(10) . . . . ?
C64 C65 C66 C67 1.9(9) . . . . ?
C63 C62 C67 C66 2.8(6) . . . . ?
P4 C62 C67 C66 174.0(3) . . . . ?
C65 C66 C67 C62 -2.8(7) . . . . ?
C62 P4 C68 C69 134.6(3) . . . . ?
C81 P4 C68 C69 -114.7(3) . . . . ?
Cu1 P4 C68 C69 -2.8(4) . . . . ?
C62 P4 C68 C73 -44.0(4) . . . . ?
C81 P4 C68 C73 66.7(4) . . . . ?
Cu1 P4 C68 C73 178.6(3) . . . . ?
C73 C68 C69 C70 -0.6(7) . . . . ?
P4 C68 C69 C70 -179.2(4) . . . . ?
C68 C69 C70 C71 2.1(8) . . . . ?
C69 C70 C71 C72 -2.2(10) . . . . ?
C70 C71 C72 C73 0.8(10) . . . . ?
C69 C68 C73 C72 -0.7(7) . . . . ?
P4 C68 C73 C72 177.8(4) . . . . ?
C71 C72 C73 C68 0.6(9) . . . . ?
C6 N10 C74 C79 -163.4(4) . . . . ?
C7 N10 C74 C79 32.1(5) . . . . ?
C6 N10 C74 C75 18.2(5) . . . . ?
C7 N10 C74 C75 -146.3(4) . . . . ?
C79 C74 C75 C76 -1.2(6) . . . . ?
N10 C74 C75 C76 177.2(4) . . . . ?
C74 C75 C76 C77 -1.0(7) . . . . ?
C75 C76 C77 C78 2.3(8) . . . . ?
C76 C77 C78 C79 -1.3(8) . . . . ?
C75 C74 C79 C78 2.1(6) . . . . ?
N10 C74 C79 C78 -176.3(4) . . . . ?
C75 C74 C79 C9 -175.6(4) . . . . ?
N10 C74 C79 C9 5.9(6) . . . . ?
C77 C78 C79 C74 -0.8(7) . . . . ?
C77 C78 C79 C9 176.7(5) . . . . ?
C8 C9 C79 C74 -41.3(5) . . . . ?
C80 C9 C79 C74 -163.9(4) . . . . ?
C10 C9 C79 C74 76.1(5) . . . . ?
C8 C9 C79 C78 141.2(4) . . . . ?
C80 C9 C79 C78 18.6(6) . . . . ?
C10 C9 C79 C78 -101.4(5) . . . . ?

_refine_diff_density_max         0.557
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.061




