# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_khan7
_database_code_depnum_ccdc_archive 'CCDC 2052822'
loop_
_audit_author_name
_audit_author_address
'Ataf Ali Altaf'
;University of Okara 
Pakistan
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2017-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H39 Br Cl3 Cu N2 O P2 S, 1(C H Cl3)'
_chemical_formula_sum            'C51 H40 Br Cl6 Cu N2 O P2 S'
_chemical_formula_weight         1147.00
_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 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   11.2132(2)
_cell_length_b                   13.2839(2)
_cell_length_c                   17.6392(2)
_cell_angle_alpha                86.14
_cell_angle_beta                 76.5080(10)
_cell_angle_gamma                75.5120(10)
_cell_volume                     2473.58(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.12
_cell_measurement_theta_min      3.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.878
_exptl_absorpt_correction_T_max  0.498
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1095 before and 0.0353 after correction.
 The Ratio of minimum to maximum transmission is 0.69.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1573 before and 0.0349 after correction.
 The Ratio of minimum to maximum transmission is 0.69.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 201449 reflections, Rint = 0.0277
 (165141 with I > 3sig(I), Rint = 0.0272)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Smart diffractometer equipped with an APEX II CCD Detector,
an Incoatec IMuS source and a Quazar MX mirror. The crystal-to-detector
 distance was 4.0 cm, and the data collection was carried out 
in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 180.0 degree
scan in 180 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0079
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16722
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.118
_diffrn_reflns_theta_min         2.576
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9435
_reflns_number_total             9490
_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 (2013) V8.34A; Integration Software for Single Crystal Data. 
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data. 
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         9490
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0298
_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)+(0.0427P)²+3.2534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0806
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1A-Cl1A \\sim C1A-Cl2A \\sim C1A-Cl3A
 with sigma of 0.02
 Cl1A-Cl2A \\sim Cl1A-Cl3A \\sim Cl2A-Cl3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1A \\sim Cl1A \\sim Cl2A \\sim Cl3A \\sim C1B \\sim Cl1B \\sim Cl2B \\sim Cl3B
\\sim C1C \\sim Cl1C \\sim Cl2C \\sim Cl3C: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C1A) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq, Uanis(Cl3A)
\\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(Cl1B) \\sim Ueq, Uanis(Cl2B) \\sim Ueq,
Uanis(Cl3B) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(Cl1C) \\sim Ueq, Uanis(Cl2C)
\\sim Ueq, Uanis(Cl3C) \\sim Ueq: with sigma of 0.1 and sigma for terminal
atoms of 0.2
Uanis(C1A) = Uanis(C1B) = Uanis(C1C)
4. Others
 Fixed Sof: C1A(0.4) H1A(0.4) Cl1A(0.4) Cl2A(0.4) Cl3A(0.4) C1B(0.3) H1B(0.3)
 Cl1B(0.3) Cl2B(0.3) Cl3B(0.3) C1C(0.3) H1C(0.3) Cl1C(0.3) Cl2C(0.3) Cl3C(0.3)
5.a Ternary CH refined with riding coordinates:
 C1A(H1A), C1B(H1B), C1C(H1C)
5.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C28(H28), C4(H4), C22(H22), C30(H30), C31(H31), C24(H24), C26(H26),
 C32(H32), C13(H13), C18(H18), C40(H40), C16(H16), C17(H17), C23(H23), C43(H43),
  C41(H41), C42(H42), C8(H8), C48(H48), C46(H46), C38(H38), C7(H7), C12(H12),
 C34(H34), C6(H6), C47(H47), C37(H37), C50(H50), C36(H36), C49(H49), C35(H35),
 C14(H14), C25(H25), C44(H44), C29(H29), C19(H19)
;
_atom_sites_solution_hydrogens   mixed
_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 0.25812(2) 0.75516(2) 0.35905(2) 0.01924(6) Uani 1 1 d . . . . .
Cu1 Cu 0.45578(2) 0.70730(2) 0.25937(2) 0.01285(7) Uani 1 1 d . . . . .
Cl2 Cl 0.71359(5) 1.08730(4) 0.25141(3) 0.02711(11) Uani 1 1 d . . . . .
Cl3 Cl 0.99595(5) 1.05366(5) 0.15584(3) 0.03780(14) Uani 1 1 d . . . . .
Cl0A Cl 0.08083(6) 0.82769(6) 0.63857(4) 0.04722(17) Uani 1 1 d . . . . .
S1 S 0.61983(4) 0.71930(3) 0.32341(3) 0.01492(9) Uani 1 1 d . . . . .
P1 P 0.46274(4) 0.82671(3) 0.15961(2) 0.01163(9) Uani 1 1 d . . . . .
P2 P 0.50532(4) 0.53220(3) 0.24284(3) 0.01403(10) Uani 1 1 d . . . . .
O1 O 0.46523(14) 1.04596(10) 0.42341(9) 0.0225(3) Uani 1 1 d . . . . .
N2 N 0.65624(15) 0.90769(13) 0.34498(10) 0.0166(3) Uani 1 1 d . . . . .
H2 H 0.623(2) 0.966(2) 0.3615(15) 0.023(6) Uiso 1 1 d . . . . .
N1 N 0.45941(15) 0.87972(12) 0.40072(9) 0.0145(3) Uani 1 1 d . . . . .
H1 H 0.414(2) 0.843(2) 0.4004(14) 0.020(6) Uiso 1 1 d . . . . .
C27 C 0.41775(18) 0.96376(14) 0.18806(10) 0.0137(3) Uani 1 1 d . . . . .
C15 C 0.61890(17) 0.81605(13) 0.09434(10) 0.0131(3) Uani 1 1 d . . . . .
C20 C 0.64028(18) 0.81302(14) 0.01321(11) 0.0161(4) Uani 1 1 d . . . . .
H20 H 0.5717 0.8169 -0.0108 0.019 Uiso 1 1 calc R . . . .
C21 C 0.36181(17) 0.82521(14) 0.09181(10) 0.0131(3) Uani 1 1 d . . . . .
C28 C 0.30792(19) 0.99711(15) 0.24596(11) 0.0197(4) Uani 1 1 d . . . . .
H28 H 0.2620 0.9484 0.2713 0.024 Uiso 1 1 calc R . . . .
C4 C 0.24359(19) 0.90986(16) 0.53085(11) 0.0195(4) Uani 1 1 d . . . . .
H4 H 0.2991 0.8426 0.5285 0.023 Uiso 1 1 calc R . . . .
C1 C 0.58048(17) 0.84205(14) 0.35656(10) 0.0136(3) Uani 1 1 d . . . . .
C22 C 0.33051(18) 0.73232(15) 0.08210(11) 0.0180(4) Uani 1 1 d . . . . .
H22 H 0.3579 0.6729 0.1124 0.022 Uiso 1 1 calc R . . . .
C30 C 0.3325(2) 1.17323(15) 0.23037(12) 0.0209(4) Uani 1 1 d . . . . .
H30 H 0.3029 1.2445 0.2442 0.025 Uiso 1 1 calc R . . . .
C2 C 0.40887(18) 0.97673(14) 0.43401(11) 0.0167(4) Uani 1 1 d . . . . .
C31 C 0.4425(2) 1.14029(15) 0.17405(12) 0.0208(4) Uani 1 1 d . . . . .
H31 H 0.4892 1.1889 0.1498 0.025 Uiso 1 1 calc R . . . .
C24 C 0.21832(19) 0.81256(17) -0.01568(12) 0.0230(4) Uani 1 1 d . . . . .
H24 H 0.1713 0.8079 -0.0531 0.028 Uiso 1 1 calc R . . . .
C39 C 0.41761(18) 0.49022(14) 0.18067(11) 0.0158(4) Uani 1 1 d . . . . .
C26 C 0.31747(18) 0.91261(15) 0.04835(11) 0.0181(4) Uani 1 1 d . . . . .
H26 H 0.3363 0.9768 0.0552 0.022 Uiso 1 1 calc R . . . .
C32 C 0.48496(19) 1.03598(15) 0.15283(11) 0.0182(4) Uani 1 1 d . . . . .
H32 H 0.5604 1.0140 0.1140 0.022 Uiso 1 1 calc R . . . .
C9 C 0.78332(18) 0.88928(15) 0.30259(11) 0.0173(4) Uani 1 1 d . . . . .
C13 C 0.9954(2) 0.78323(18) 0.26616(15) 0.0290(5) Uani 1 1 d . . . . .
H13 H 1.0547 0.7189 0.2694 0.035 Uiso 1 1 calc R . . . .
C18 C 0.86207(19) 0.79890(15) 0.00175(12) 0.0198(4) Uani 1 1 d . . . . .
H18 H 0.9446 0.7935 -0.0298 0.024 Uiso 1 1 calc R . . A 1
C40 C 0.2861(2) 0.51210(16) 0.20697(12) 0.0215(4) Uani 1 1 d . . . . .
H40 H 0.2476 0.5439 0.2562 0.026 Uiso 1 1 calc R . . . .
C16 C 0.7215(2) 0.80956(17) 0.12812(11) 0.0222(4) Uani 1 1 d . . . . .
H16 H 0.7086 0.8108 0.1833 0.027 Uiso 1 1 calc R . . . .
C33 C 0.4696(2) 0.44986(15) 0.32805(12) 0.0211(4) Uani 1 1 d . . . . .
C17 C 0.8421(2) 0.80130(17) 0.08220(12) 0.0235(4) Uani 1 1 d . . . . .
H17 H 0.9110 0.7973 0.1059 0.028 Uiso 1 1 calc R . . B 1
C23 C 0.2595(2) 0.72603(16) 0.02839(12) 0.0227(4) Uani 1 1 d . . . . .
H23 H 0.2392 0.6623 0.0219 0.027 Uiso 1 1 calc R . . . .
C43 C 0.3977(2) 0.41948(17) 0.06305(13) 0.0265(4) Uani 1 1 d . . . . .
H43 H 0.4357 0.3880 0.0136 0.032 Uiso 1 1 calc R . . . .
C41 C 0.2119(2) 0.48767(18) 0.16161(13) 0.0272(5) Uani 1 1 d . . . . .
H41 H 0.1227 0.5025 0.1799 0.033 Uiso 1 1 calc R . . . .
C42 C 0.2677(2) 0.44153(18) 0.08942(13) 0.0283(5) Uani 1 1 d . . . . .
H42 H 0.2168 0.4252 0.0582 0.034 Uiso 1 1 calc R . . . .
C8 C 0.1976(2) 1.08997(17) 0.48858(13) 0.0245(4) Uani 1 1 d . . . . .
H8 H 0.2236 1.1457 0.4581 0.029 Uiso 1 1 calc R . . . .
C48 C 0.9261(2) 0.40735(18) 0.12419(16) 0.0339(5) Uani 1 1 d . . . . .
H48 H 1.0125 0.3830 0.0989 0.041 Uiso 1 1 calc R . . . .
C46 C 0.7312(2) 0.53755(17) 0.14109(14) 0.0296(5) Uani 1 1 d . . . . .
H46 H 0.6846 0.6036 0.1273 0.035 Uiso 1 1 calc R . . . .
C38 C 0.4676(2) 0.34647(17) 0.31908(13) 0.0264(4) Uani 1 1 d . . . . .
H38 H 0.4858 0.3189 0.2682 0.032 Uiso 1 1 calc R . . . .
C7 C 0.0776(2) 1.10600(19) 0.53686(13) 0.0303(5) Uani 1 1 d . . . . .
H7 H 0.0207 1.1725 0.5383 0.036 Uiso 1 1 calc R . . . .
C12 C 1.0337(2) 0.86244(19) 0.21989(13) 0.0279(5) Uani 1 1 d . . . . .
H12 H 1.1188 0.8530 0.1916 0.033 Uiso 1 1 calc R . . . .
C34 C 0.4370(2) 0.49089(18) 0.40257(13) 0.0292(5) Uani 1 1 d . . . . .
H34 H 0.4350 0.5616 0.4095 0.035 Uiso 1 1 calc R . . . .
C6 C 0.0404(2) 1.0258(2) 0.58293(13) 0.0303(5) Uani 1 1 d . . . . .
H6 H -0.0416 1.0369 0.6161 0.036 Uiso 1 1 calc R . . . .
C47 C 0.8580(2) 0.50306(19) 0.10442(15) 0.0345(5) Uani 1 1 d . . . . .
H47 H 0.8975 0.5452 0.0660 0.041 Uiso 1 1 calc R . . . .
C37 C 0.4396(3) 0.28420(19) 0.38325(15) 0.0345(5) Uani 1 1 d . . . . .
H37 H 0.4416 0.2134 0.3767 0.041 Uiso 1 1 calc R . . . .
C50 C 0.7421(2) 0.38147(18) 0.21743(16) 0.0352(6) Uani 1 1 d . . . . .
H50 H 0.7034 0.3395 0.2564 0.042 Uiso 1 1 calc R . . . .
C36 C 0.4088(3) 0.3252(2) 0.45692(15) 0.0407(6) Uani 1 1 d . . . . .
H36 H 0.3885 0.2825 0.5011 0.049 Uiso 1 1 calc R . . . .
C49 C 0.8686(2) 0.3469(2) 0.18066(19) 0.0437(7) Uani 1 1 d . . . . .
H49 H 0.9159 0.2812 0.1945 0.052 Uiso 1 1 calc R . . . .
C35 C 0.4070(3) 0.4278(2) 0.46706(14) 0.0397(6) Uani 1 1 d . . . . .
H35 H 0.3853 0.4554 0.5181 0.048 Uiso 1 1 calc R . . . .
C14 C 0.87112(19) 0.79619(16) 0.30802(13) 0.0237(4) Uani 1 1 d . . . . .
H14 H 0.8463 0.7414 0.3403 0.028 Uiso 1 1 calc R . . . .
C45 C 0.67153(19) 0.47745(15) 0.19738(12) 0.0189(4) Uani 1 1 d . . . . .
C25 C 0.24596(19) 0.90605(17) -0.00490(12) 0.0223(4) Uani 1 1 d . . . . .
H25 H 0.2158 0.9659 -0.0341 0.027 Uiso 1 1 calc R . . . .
C44 C 0.4730(2) 0.44310(15) 0.10852(12) 0.0200(4) Uani 1 1 d . . . . .
H44 H 0.5623 0.4271 0.0903 0.024 Uiso 1 1 calc R . . . .
C29 C 0.2658(2) 1.10132(16) 0.26657(12) 0.0231(4) Uani 1 1 d . . . . .
H29 H 0.1908 1.1236 0.3057 0.028 Uiso 1 1 calc R . . . .
C10 C 0.82155(18) 0.97024(16) 0.25652(11) 0.0182(4) Uani 1 1 d . . . . .
C3 C 0.27983(18) 0.99112(15) 0.48512(11) 0.0177(4) Uani 1 1 d . . . . .
C11 C 0.94671(19) 0.95569(17) 0.21515(12) 0.0227(4) Uani 1 1 d . . . . .
C19 C 0.76158(19) 0.80434(16) -0.03259(11) 0.0201(4) Uani 1 1 d . . . . .
H19 H 0.7754 0.8021 -0.0877 0.024 Uiso 1 1 calc R . . . .
C5 C 0.1243(2) 0.92940(19) 0.58001(12) 0.0254(4) Uani 1 1 d . . . . .
C1A C 0.0215(6) 0.5273(5) 0.6022(4) 0.0344(11) Uani 0.4 1 d D U P C 1
H1A H 0.0780 0.5371 0.5507 0.041 Uiso 0.4 1 calc R . P C 1
Cl1A Cl 0.1070(4) 0.5078(6) 0.67681(19) 0.0664(12) Uani 0.4 1 d D U P C 1
Cl2A Cl -0.1116(7) 0.6390(4) 0.6238(5) 0.0448(15) Uani 0.4 1 d D U P C 1
Cl3A Cl -0.04512(19) 0.41901(11) 0.59873(9) 0.0440(4) Uani 0.4 1 d D U P C 1
C1B C 0.0476(8) 0.5996(6) 0.6206(5) 0.0344(11) Uani 0.3 1 d . U P D 2
H1B H 0.0553 0.6511 0.6570 0.041 Uiso 0.3 1 calc R . P D 2
Cl1B Cl 0.1099(6) 0.4803(3) 0.6533(4) 0.0454(12) Uani 0.3 1 d . U P D 2
Cl2B Cl -0.0994(9) 0.6289(8) 0.6127(6) 0.051(2) Uani 0.3 1 d . U P D 2
Cl3B Cl 0.1354(2) 0.62514(19) 0.52639(16) 0.0418(5) Uani 0.3 1 d . U P D 2
C1C C 0.0191(9) 0.5440(8) 0.5682(6) 0.0344(11) Uani 0.3 1 d . U P E 3
H1C H 0.0132 0.4799 0.5441 0.041 Uiso 0.3 1 calc R . P E 3
Cl1C Cl 0.0946(7) 0.5044(8) 0.6400(4) 0.073(2) Uani 0.3 1 d . U P E 3
Cl2C Cl -0.1352(5) 0.6156(5) 0.6027(4) 0.0486(12) Uani 0.3 1 d . U P E 3
Cl3C Cl 0.1029(2) 0.61226(18) 0.49333(16) 0.0410(5) Uani 0.3 1 d . U P E 3


_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 2.4566(3) . ?
Cu1 S1 2.4137(5) . ?
Cu1 P1 2.2893(5) . ?
Cu1 P2 2.2744(5) . ?
Cl2 C10 1.727(2) . ?
Cl3 C11 1.732(2) . ?
Cl0A C5 1.743(2) . ?
S1 C1 1.6862(18) . ?
P1 C27 1.8347(18) . ?
P1 C15 1.8355(18) . ?
P1 C21 1.8323(19) . ?
P2 C39 1.828(2) . ?
P2 C33 1.825(2) . ?
P2 C45 1.830(2) . ?
O1 C2 1.222(2) . ?
N2 H2 0.81(3) . ?
N2 C1 1.338(3) . ?
N2 C9 1.415(2) . ?
N1 H1 0.79(3) . ?
N1 C1 1.385(2) . ?
N1 C2 1.381(2) . ?
C27 C28 1.399(3) . ?
C27 C32 1.392(3) . ?
C15 C20 1.396(3) . ?
C15 C16 1.396(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.392(3) . ?
C21 C22 1.396(3) . ?
C21 C26 1.397(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(3) . ?
C4 C5 1.387(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(3) . ?
C30 C29 1.390(3) . ?
C2 C3 1.490(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.386(3) . ?
C24 C25 1.388(3) . ?
C39 C40 1.399(3) . ?
C39 C44 1.393(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.389(3) . ?
C32 H32 0.9500 . ?
C9 C14 1.388(3) . ?
C9 C10 1.397(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.380(4) . ?
C13 C14 1.390(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.385(3) . ?
C18 C19 1.383(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C33 C38 1.399(3) . ?
C33 C34 1.390(3) . ?
C17 H17 0.9500 . ?
C23 H23 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.383(3) . ?
C43 C44 1.392(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(3) . ?
C42 H42 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.388(3) . ?
C8 C3 1.399(3) . ?
C48 H48 0.9500 . ?
C48 C47 1.378(4) . ?
C48 C49 1.380(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.391(3) . ?
C46 C45 1.386(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.379(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.383(3) . ?
C47 H47 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.377(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.389(4) . ?
C50 C45 1.393(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.382(4) . ?
C49 H49 0.9500 . ?
C35 H35 0.9500 . ?
C14 H14 0.9500 . ?
C25 H25 0.9500 . ?
C44 H44 0.9500 . ?
C29 H29 0.9500 . ?
C10 C11 1.395(3) . ?
C19 H19 0.9500 . ?
C1A H1A 1.0000 . ?
C1A Cl1A 1.771(7) . ?
C1A Cl2A 1.810(8) . ?
C1A Cl3A 1.790(7) . ?
C1B H1B 1.0000 . ?
C1B Cl1B 1.687(9) . ?
C1B Cl2B 1.634(13) . ?
C1B Cl3B 1.782(8) . ?
C1C H1C 1.0000 . ?
C1C Cl1C 1.668(12) . ?
C1C Cl2C 1.742(12) . ?
C1C Cl3C 1.771(9) . ?

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
S1 Cu1 Br1 105.133(15) . . ?
P1 Cu1 Br1 111.609(16) . . ?
P1 Cu1 S1 105.653(19) . . ?
P2 Cu1 Br1 108.296(16) . . ?
P2 Cu1 S1 99.282(18) . . ?
P2 Cu1 P1 124.468(19) . . ?
C1 S1 Cu1 105.78(6) . . ?
C27 P1 Cu1 116.20(6) . . ?
C27 P1 C15 102.16(8) . . ?
C15 P1 Cu1 115.12(6) . . ?
C21 P1 Cu1 116.21(6) . . ?
C21 P1 C27 102.32(8) . . ?
C21 P1 C15 102.75(8) . . ?
C39 P2 Cu1 113.73(6) . . ?
C39 P2 C45 104.51(9) . . ?
C33 P2 Cu1 118.36(7) . . ?
C33 P2 C39 99.28(9) . . ?
C33 P2 C45 105.25(10) . . ?
C45 P2 Cu1 113.87(6) . . ?
C1 N2 H2 115.5(19) . . ?
C1 N2 C9 127.49(17) . . ?
C9 N2 H2 116.8(19) . . ?
C1 N1 H1 113.3(18) . . ?
C2 N1 H1 118.6(18) . . ?
C2 N1 C1 127.37(17) . . ?
C28 C27 P1 117.86(14) . . ?
C32 C27 P1 123.09(14) . . ?
C32 C27 C28 119.00(17) . . ?
C20 C15 P1 123.50(14) . . ?
C16 C15 P1 117.86(14) . . ?
C16 C15 C20 118.63(17) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.28(18) . . ?
C19 C20 H20 119.9 . . ?
C22 C21 P1 118.51(14) . . ?
C22 C21 C26 118.89(17) . . ?
C26 C21 P1 122.59(14) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.16(18) . . ?
C29 C28 H28 119.9 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.34(19) . . ?
N2 C1 S1 126.02(14) . . ?
N2 C1 N1 115.85(16) . . ?
N1 C1 S1 118.13(14) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.56(18) . . ?
C23 C22 H22 119.7 . . ?
C31 C30 H30 120.2 . . ?
C31 C30 C29 119.58(18) . . ?
C29 C30 H30 120.2 . . ?
O1 C2 N1 123.12(18) . . ?
O1 C2 C3 121.84(17) . . ?
N1 C2 C3 115.04(17) . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.23(19) . . ?
C32 C31 H31 119.9 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.77(19) . . ?
C25 C24 H24 120.1 . . ?
C40 C39 P2 116.60(14) . . ?
C44 C39 P2 124.11(15) . . ?
C44 C39 C40 119.22(18) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.29(18) . . ?
C25 C26 H26 119.9 . . ?
C27 C32 C31 120.53(18) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C14 C9 N2 122.44(19) . . ?
C14 C9 C10 119.54(19) . . ?
C10 C9 N2 117.96(17) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(2) . . ?
C14 C13 H13 119.5 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.84(18) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.38(19) . . ?
C41 C40 H40 119.8 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.84(18) . . ?
C17 C16 H16 119.6 . . ?
C38 C33 P2 120.50(16) . . ?
C34 C33 P2 120.28(16) . . ?
C34 C33 C38 119.12(19) . . ?
C18 C17 C16 120.02(19) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.10(19) . . ?
C24 C23 H23 120.0 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(2) . . ?
C44 C43 H43 119.8 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(2) . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 119.9(2) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C3 119.5(2) . . ?
C3 C8 H8 120.3 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 119.9(2) . . ?
C49 C48 H48 120.0 . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.3(2) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.7(2) . . ?
C37 C38 H38 119.6 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.5(2) . . ?
C6 C7 H7 119.7 . . ?
C13 C12 H12 120.4 . . ?
C13 C12 C11 119.3(2) . . ?
C11 C12 H12 120.4 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.7(2) . . ?
C35 C34 H34 120.1 . . ?
C7 C6 H6 120.5 . . ?
C5 C6 C7 119.0(2) . . ?
C5 C6 H6 120.5 . . ?
C48 C47 C46 119.6(2) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C38 C37 H37 120.2 . . ?
C36 C37 C38 119.7(2) . . ?
C36 C37 H37 120.2 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C45 120.3(2) . . ?
C45 C50 H50 119.8 . . ?
C37 C36 H36 119.7 . . ?
C37 C36 C35 120.5(2) . . ?
C35 C36 H36 119.7 . . ?
C48 C49 C50 120.5(2) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C9 C14 C13 119.9(2) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C46 C45 P2 117.27(15) . . ?
C46 C45 C50 118.4(2) . . ?
C50 C45 P2 124.29(17) . . ?
C24 C25 C26 120.35(19) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 120.05(19) . . ?
C43 C44 H44 120.0 . . ?
C28 C29 C30 120.47(19) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C9 C10 Cl2 119.74(15) . . ?
C11 C10 Cl2 120.65(16) . . ?
C11 C10 C9 119.60(18) . . ?
C4 C3 C2 121.04(17) . . ?
C4 C3 C8 120.62(19) . . ?
C8 C3 C2 118.28(18) . . ?
C12 C11 Cl3 118.63(17) . . ?
C12 C11 C10 120.7(2) . . ?
C10 C11 Cl3 120.62(17) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.38(18) . . ?
C18 C19 H19 119.8 . . ?
C4 C5 Cl0A 118.03(18) . . ?
C6 C5 Cl0A 119.99(17) . . ?
C6 C5 C4 122.0(2) . . ?
Cl1A C1A H1A 110.3 . . ?
Cl1A C1A Cl2A 110.2(5) . . ?
Cl1A C1A Cl3A 110.1(4) . . ?
Cl2A C1A H1A 110.3 . . ?
Cl3A C1A H1A 110.3 . . ?
Cl3A C1A Cl2A 105.6(4) . . ?
Cl1B C1B H1B 107.0 . . ?
Cl1B C1B Cl3B 111.2(5) . . ?
Cl2B C1B H1B 107.0 . . ?
Cl2B C1B Cl1B 119.1(7) . . ?
Cl2B C1B Cl3B 104.8(6) . . ?
Cl3B C1B H1B 107.0 . . ?
Cl1C C1C H1C 106.7 . . ?
Cl1C C1C Cl2C 112.2(6) . . ?
Cl1C C1C Cl3C 112.8(7) . . ?
Cl2C C1C H1C 106.7 . . ?
Cl2C C1C Cl3C 111.3(6) . . ?
Cl3C C1C H1C 106.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O1 0.81(3) 1.95(3) 2.620(2) 141(3) .
N1 H1 Br1 0.79(3) 2.59(3) 3.3436(17) 162(2) .

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

data_matrix
_database_code_depnum_ccdc_archive 'CCDC 2075686'
loop_
_audit_author_name
_audit_author_address
'Ataf Ali Altaf'
;University of Okara 
Pakistan
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H41 Br Cl Cu N2 O P2 S'
_chemical_formula_sum            'C50 H41 Br Cl Cu N2 O P2 S'
_chemical_formula_weight         958.75
_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 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   10.643(4)
_cell_length_b                   12.582(4)
_cell_length_c                   17.869(6)
_cell_angle_alpha                92.527(6)
_cell_angle_beta                 92.308(6)
_cell_angle_gamma                112.931(5)
_cell_volume                     2197.4(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    327
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.502
_cell_measurement_theta_min      2.480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.769
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.6208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0939 before and 0.0523 after correction. The Ratio of minimum to maximum transmission is 0.8307. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Smart diffractometer equipped with an APEX II CCD Detector,
an Incoatec IMuS source and a Quazar MX mirror. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 180.0 degree
scan in 180 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4155
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        37.394
_diffrn_reflns_theta_max         37.394
_diffrn_reflns_theta_min         2.480
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1508
_reflns_number_total             2094
_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 (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2094
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0769P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1477
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C47(H47), C31(H31), C19(H19), C50(H50), C26(H26), C18(H18), C49(H49),
 C28(H28), C46(H46), C36(H36), C32(H32), C20(H20), C34(H34), C48(H48), C35(H35),
  C37(H37), C14(H14), C30(H30), C25(H25), C22(H22), C42(H42), C41(H41),
 C29(H29), C38(H38), C13(H13), C17(H17), C43(H43), C44(H44), C24(H24), C10(H10),
  C40(H40), C23(H23), C8(H8), C16(H16), C7(H7), C11(H11), C12(H12), C5(H5),
 C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_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 0.14091(15) 0.43141(12) 0.31675(8) 0.0384(7) Uani 1 1 d . . . . .
Cu1 Cu 0.27379(19) 0.33374(15) 0.25606(10) 0.0303(8) Uani 1 1 d . . . . .
S1 S 0.3242(3) 0.2219(3) 0.34881(19) 0.0278(12) Uani 1 1 d . . . . .
P1 P 0.4798(4) 0.4777(3) 0.2402(2) 0.0299(13) Uani 1 1 d . . . . .
P2 P 0.1486(4) 0.2030(3) 0.1619(2) 0.0295(13) Uani 1 1 d . . . . .
Cl1 Cl 0.0929(4) 0.3311(4) 0.5499(2) 0.0836(17) Uani 1 1 d . . . . .
O1 O -0.0964(9) 0.0306(9) 0.4376(5) 0.037(3) Uani 1 1 d . . . . .
N1 N 0.0810(13) 0.1856(11) 0.3994(7) 0.033(4) Uiso 1 1 d . . . . .
H1 H 0.095(9) 0.250(8) 0.373(5) 0.01(3) Uiso 1 1 d . . . . .
N2 N 0.1313(13) 0.0237(10) 0.3892(5) 0.029(3) Uiso 1 1 d . . . . .
H2 H 0.016(14) -0.008(10) 0.411(6) 0.07(4) Uiso 1 1 d . . . . .
C21 C 0.6204(13) 0.4385(11) 0.2179(7) 0.021(4) Uiso 1 1 d . . . . .
C47 C -0.1971(13) -0.0992(11) 0.1636(6) 0.030(4) Uiso 1 1 d . . . . .
H47 H -0.2264 -0.1769 0.1476 0.035 Uiso 1 1 calc R . . . .
C33 C 0.0976(12) 0.2580(11) 0.0785(7) 0.021(4) Uiso 1 1 d . . . . .
C31 C 0.5262(12) 0.6467(10) 0.0440(7) 0.027(4) Uiso 1 1 d . . . . .
H31 H 0.5758 0.6548 0.0015 0.033 Uiso 1 1 calc R . . . .
C19 C 0.6884(13) 0.7845(11) 0.3645(7) 0.035(4) Uiso 1 1 d . . . . .
H19 H 0.7500 0.8586 0.3561 0.043 Uiso 1 1 calc R . . . .
C50 C -0.1068(13) 0.1273(11) 0.2173(7) 0.032(4) Uiso 1 1 d . . . . .
H50 H -0.0762 0.2026 0.2384 0.039 Uiso 1 1 calc R . . . .
C15 C 0.5487(12) 0.5897(10) 0.3183(7) 0.018(4) Uiso 1 1 d . . . . .
C26 C 0.5947(14) 0.3398(11) 0.1719(7) 0.035(4) Uiso 1 1 d . . . . .
H26 H 0.5045 0.2931 0.1567 0.041 Uiso 1 1 calc R . . . .
C2 C -0.0438(17) 0.1359(15) 0.4297(7) 0.030(5) Uiso 1 1 d . . . . .
C45 C -0.0166(13) 0.0918(11) 0.1818(7) 0.027(4) Uiso 1 1 d . . . . .
C18 C 0.6484(12) 0.7571(11) 0.4360(7) 0.031(4) Uiso 1 1 d . . . . .
H18 H 0.6808 0.8136 0.4754 0.037 Uiso 1 1 calc R . . . .
C49 C -0.2437(14) 0.0532(12) 0.2226(7) 0.040(4) Uiso 1 1 d . . . . .
H49 H -0.3049 0.0795 0.2446 0.048 Uiso 1 1 calc R . . . .
C27 C 0.4700(13) 0.5680(11) 0.1642(7) 0.028(4) Uiso 1 1 d . . . . .
C28 C 0.3799(12) 0.6232(10) 0.1716(7) 0.032(4) Uiso 1 1 d . . . . .
H28 H 0.3319 0.6164 0.2148 0.038 Uiso 1 1 calc R . . . .
C1 C 0.1729(14) 0.1375(13) 0.3804(7) 0.035(4) Uiso 1 1 d . . . . .
C46 C -0.0629(13) -0.0255(11) 0.1555(7) 0.031(4) Uiso 1 1 d . . . . .
H46 H -0.0035 -0.0531 0.1327 0.037 Uiso 1 1 calc R . . . .
C9 C 0.2086(14) -0.0447(12) 0.3734(7) 0.029(4) Uiso 1 1 d . . . . .
C36 C 0.0283(13) 0.3516(11) -0.0483(7) 0.037(4) Uiso 1 1 d . . . . .
H36 H 0.0058 0.3835 -0.0902 0.044 Uiso 1 1 calc R . . . .
C32 C 0.5425(12) 0.5806(10) 0.1003(7) 0.025(4) Uiso 1 1 d . . . . .
H32 H 0.6030 0.5442 0.0953 0.030 Uiso 1 1 calc R . . . .
C20 C 0.6369(12) 0.7018(11) 0.3051(7) 0.032(4) Uiso 1 1 d . . . . .
H20 H 0.6611 0.7210 0.2565 0.038 Uiso 1 1 calc R . . . .
C34 C 0.1677(14) 0.3747(12) 0.0663(8) 0.044(5) Uiso 1 1 d . . . . .
H34 H 0.2374 0.4221 0.1005 0.053 Uiso 1 1 calc R . . . .
C48 C -0.2853(14) -0.0605(12) 0.1943(7) 0.038(4) Uiso 1 1 d . . . . .
H48 H -0.3761 -0.1108 0.1966 0.046 Uiso 1 1 calc R . . . .
C35 C 0.1328(13) 0.4194(11) 0.0029(7) 0.035(4) Uiso 1 1 d . . . . .
H35 H 0.1809 0.4969 -0.0054 0.042 Uiso 1 1 calc R . . . .
C37 C -0.0429(13) 0.2352(11) -0.0366(7) 0.034(4) Uiso 1 1 d . . . . .
H37 H -0.1130 0.1884 -0.0708 0.040 Uiso 1 1 calc R . . . .
C39 C 0.2382(12) 0.1163(10) 0.1228(7) 0.024(4) Uiso 1 1 d . . . . .
C14 C 0.3364(15) -0.0193(12) 0.4042(8) 0.049(5) Uiso 1 1 d . . . . .
H14 H 0.3786 0.0478 0.4352 0.058 Uiso 1 1 calc R . . . .
C30 C 0.4369(13) 0.7004(11) 0.0509(7) 0.032(4) Uiso 1 1 d . . . . .
H30 H 0.4263 0.7450 0.0130 0.038 Uiso 1 1 calc R . . . .
C25 C 0.6972(14) 0.3081(12) 0.1476(7) 0.041(5) Uiso 1 1 d . . . . .
H25 H 0.6761 0.2415 0.1164 0.049 Uiso 1 1 calc R . . . .
C22 C 0.7600(14) 0.5028(11) 0.2418(7) 0.037(4) Uiso 1 1 d . . . . .
H22 H 0.7822 0.5676 0.2748 0.045 Uiso 1 1 calc R . . . .
C42 C 0.3826(12) -0.0140(10) 0.0768(7) 0.030(4) Uiso 1 1 d . . . . .
H42 H 0.4305 -0.0578 0.0605 0.036 Uiso 1 1 calc R . . . .
C41 C 0.3645(12) -0.0034(10) 0.1508(7) 0.026(4) Uiso 1 1 d . . . . .
H41 H 0.4012 -0.0377 0.1858 0.031 Uiso 1 1 calc R . . . .
C3 C -0.1140(14) 0.2120(12) 0.4467(7) 0.030(4) Uiso 1 1 d . . . . .
C29 C 0.3618(13) 0.6887(11) 0.1144(7) 0.035(4) Uiso 1 1 d . . . . .
H29 H 0.3002 0.7242 0.1185 0.042 Uiso 1 1 calc R . . . .
C38 C -0.0087(13) 0.1906(11) 0.0256(7) 0.033(4) Uiso 1 1 d . . . . .
H38 H -0.0572 0.1129 0.0334 0.039 Uiso 1 1 calc R . . . .
C13 C 0.4062(14) -0.0913(12) 0.3907(7) 0.046(5) Uiso 1 1 d . . . . .
H13 H 0.4942 -0.0714 0.4120 0.055 Uiso 1 1 calc R . . . .
C17 C 0.5627(12) 0.6491(11) 0.4490(7) 0.029(4) Uiso 1 1 d . . . . .
H17 H 0.5382 0.6316 0.4977 0.035 Uiso 1 1 calc R . . . .
C43 C 0.3300(12) 0.0405(10) 0.0243(7) 0.022(4) Uiso 1 1 d . . . . .
H43 H 0.3434 0.0332 -0.0265 0.026 Uiso 1 1 calc R . . . .
C44 C 0.2587(12) 0.1043(10) 0.0486(7) 0.029(4) Uiso 1 1 d . . . . .
H44 H 0.2237 0.1402 0.0139 0.035 Uiso 1 1 calc R . . . .
C24 C 0.8304(14) 0.3755(11) 0.1698(7) 0.042(5) Uiso 1 1 d . . . . .
H24 H 0.8999 0.3555 0.1521 0.050 Uiso 1 1 calc R . . . .
C10 C 0.1436(15) -0.1474(12) 0.3293(8) 0.057(5) Uiso 1 1 d . . . . .
H10 H 0.0552 -0.1676 0.3086 0.068 Uiso 1 1 calc R . . . .
C40 C 0.2893(12) 0.0604(10) 0.1732(7) 0.026(4) Uiso 1 1 d . . . . .
H40 H 0.2728 0.0656 0.2237 0.031 Uiso 1 1 calc R . . . .
C23 C 0.8632(14) 0.4724(11) 0.2177(7) 0.042(5) Uiso 1 1 d . . . . .
H23 H 0.9537 0.5165 0.2336 0.051 Uiso 1 1 calc R . . . .
C8 C -0.2420(14) 0.1890(12) 0.4110(8) 0.046(5) Uiso 1 1 d . . . . .
H8 H -0.2833 0.1246 0.3776 0.055 Uiso 1 1 calc R . . . .
C16 C 0.5093(12) 0.5617(11) 0.3905(7) 0.029(4) Uiso 1 1 d . . . . .
H16 H 0.4494 0.4875 0.3999 0.034 Uiso 1 1 calc R . . . .
C4 C -0.0595(16) 0.3062(14) 0.4998(9) 0.062(5) Uiso 1 1 d . . . . .
C7 C -0.3064(16) 0.2636(13) 0.4263(8) 0.062(5) Uiso 1 1 d . . . . .
H7 H -0.3898 0.2501 0.4010 0.075 Uiso 1 1 calc R . . . .
C11 C 0.2133(16) -0.2196(13) 0.3168(8) 0.066(5) Uiso 1 1 d . . . . .
H11 H 0.1693 -0.2887 0.2880 0.079 Uiso 1 1 calc R . . . .
C12 C 0.3444(15) -0.1924(12) 0.3456(8) 0.053(5) Uiso 1 1 d . . . . .
H12 H 0.3903 -0.2403 0.3351 0.064 Uiso 1 1 calc R . . . .
C5 C -0.1284(16) 0.3756(13) 0.5151(8) 0.063(5) Uiso 1 1 d . . . . .
H5 H -0.0916 0.4365 0.5515 0.076 Uiso 1 1 calc R . . . .
C6 C -0.2513(16) 0.3566(14) 0.4774(9) 0.075(6) Uiso 1 1 d . . . . .
H6 H -0.2960 0.4059 0.4865 0.090 Uiso 1 1 calc R . . . .


_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 2.459(2) . ?
Cu1 S1 2.395(4) . ?
Cu1 P1 2.274(4) . ?
Cu1 P2 2.276(4) . ?
S1 C1 1.683(14) . ?
P1 C21 1.802(13) . ?
P1 C15 1.846(12) . ?
P1 C27 1.835(13) . ?
P2 C33 1.821(13) . ?
P2 C45 1.830(13) . ?
P2 C39 1.840(13) . ?
Cl1 C4 1.731(16) . ?
O1 C2 1.238(14) . ?
N1 H1 0.92(9) . ?
N1 C2 1.375(15) . ?
N1 C1 1.381(14) . ?
N2 H2 1.22(14) . ?
N2 C1 1.343(13) . ?
N2 C9 1.431(14) . ?
C21 C26 1.386(14) . ?
C21 C22 1.423(15) . ?
C47 H47 0.9300 . ?
C47 C46 1.385(14) . ?
C47 C48 1.339(14) . ?
C33 C34 1.395(14) . ?
C33 C38 1.410(14) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(14) . ?
C31 C30 1.370(14) . ?
C19 H19 0.9300 . ?
C19 C18 1.378(14) . ?
C19 C20 1.387(14) . ?
C50 H50 0.9300 . ?
C50 C45 1.373(15) . ?
C50 C49 1.400(15) . ?
C15 C20 1.394(14) . ?
C15 C16 1.389(14) . ?
C26 H26 0.9300 . ?
C26 C25 1.380(15) . ?
C2 C3 1.455(16) . ?
C45 C46 1.412(14) . ?
C18 H18 0.9300 . ?
C18 C17 1.347(14) . ?
C49 H49 0.9300 . ?
C49 C48 1.388(15) . ?
C27 C28 1.393(14) . ?
C27 C32 1.384(14) . ?
C28 H28 0.9300 . ?
C28 C29 1.394(14) . ?
C46 H46 0.9300 . ?
C9 C14 1.357(15) . ?
C9 C10 1.392(15) . ?
C36 H36 0.9300 . ?
C36 C35 1.383(15) . ?
C36 C37 1.392(14) . ?
C32 H32 0.9300 . ?
C20 H20 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.387(15) . ?
C48 H48 0.9300 . ?
C35 H35 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.367(14) . ?
C39 C44 1.363(14) . ?
C39 C40 1.384(14) . ?
C14 H14 0.9300 . ?
C14 C13 1.397(15) . ?
C30 H30 0.9300 . ?
C30 C29 1.394(15) . ?
C25 H25 0.9300 . ?
C25 C24 1.369(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(15) . ?
C42 H42 0.9300 . ?
C42 C41 1.352(14) . ?
C42 C43 1.407(14) . ?
C41 H41 0.9300 . ?
C41 C40 1.394(14) . ?
C3 C8 1.398(15) . ?
C3 C4 1.400(17) . ?
C29 H29 0.9300 . ?
C38 H38 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.383(16) . ?
C17 H17 0.9300 . ?
C17 C16 1.411(14) . ?
C43 H43 0.9300 . ?
C43 C44 1.372(14) . ?
C44 H44 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.376(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(16) . ?
C40 H40 0.9300 . ?
C23 H23 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.386(16) . ?
C16 H16 0.9300 . ?
C4 C5 1.367(17) . ?
C7 H7 0.9300 . ?
C7 C6 1.369(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(17) . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.375(17) . ?
C6 H6 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 Br1 106.52(11) . . ?
P1 Cu1 Br1 104.68(12) . . ?
P1 Cu1 S1 103.89(14) . . ?
P1 Cu1 P2 123.21(16) . . ?
P2 Cu1 Br1 112.02(13) . . ?
P2 Cu1 S1 105.23(14) . . ?
C1 S1 Cu1 106.0(5) . . ?
C21 P1 Cu1 118.3(4) . . ?
C21 P1 C15 104.8(6) . . ?
C21 P1 C27 103.8(6) . . ?
C15 P1 Cu1 115.9(4) . . ?
C27 P1 Cu1 111.9(4) . . ?
C27 P1 C15 99.9(6) . . ?
C33 P2 Cu1 117.8(4) . . ?
C33 P2 C45 99.7(6) . . ?
C33 P2 C39 102.5(6) . . ?
C45 P2 Cu1 119.0(4) . . ?
C45 P2 C39 102.3(6) . . ?
C39 P2 Cu1 113.1(4) . . ?
C2 N1 H1 116(6) . . ?
C2 N1 C1 129.8(15) . . ?
C1 N1 H1 110(6) . . ?
C1 N2 H2 107(6) . . ?
C1 N2 C9 125.3(13) . . ?
C9 N2 H2 128(6) . . ?
C26 C21 P1 118.9(10) . . ?
C26 C21 C22 115.6(12) . . ?
C22 C21 P1 125.5(10) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C48 C47 C46 121.0(13) . . ?
C34 C33 P2 117.9(10) . . ?
C34 C33 C38 117.8(13) . . ?
C38 C33 P2 124.3(10) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.9(13) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(13) . . ?
C20 C19 H19 119.9 . . ?
C45 C50 H50 119.1 . . ?
C45 C50 C49 121.8(13) . . ?
C49 C50 H50 119.1 . . ?
C20 C15 P1 120.6(10) . . ?
C16 C15 P1 119.2(9) . . ?
C16 C15 C20 120.2(12) . . ?
C21 C26 H26 118.7 . . ?
C25 C26 C21 122.7(13) . . ?
C25 C26 H26 118.7 . . ?
O1 C2 N1 121.1(15) . . ?
O1 C2 C3 122.3(15) . . ?
N1 C2 C3 116.4(16) . . ?
C50 C45 P2 117.6(10) . . ?
C50 C45 C46 117.8(12) . . ?
C46 C45 P2 124.2(10) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.3(13) . . ?
C17 C18 H18 119.8 . . ?
C50 C49 H49 120.9 . . ?
C48 C49 C50 118.1(13) . . ?
C48 C49 H49 120.9 . . ?
C28 C27 P1 116.6(10) . . ?
C32 C27 P1 124.0(11) . . ?
C32 C27 C28 119.4(12) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(13) . . ?
C29 C28 H28 120.0 . . ?
N1 C1 S1 119.5(12) . . ?
N2 C1 S1 125.3(12) . . ?
N2 C1 N1 115.2(14) . . ?
C47 C46 C45 119.8(13) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C14 C9 N2 123.2(13) . . ?
C14 C9 C10 119.0(15) . . ?
C10 C9 N2 117.5(13) . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.4(13) . . ?
C37 C36 H36 120.3 . . ?
C31 C32 C27 120.8(13) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C19 C20 C15 119.7(13) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.5(13) . . ?
C35 C34 H34 120.2 . . ?
C47 C48 C49 121.2(14) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C36 C35 C34 121.7(13) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.2(13) . . ?
C38 C37 H37 120.4 . . ?
C44 C39 P2 125.0(11) . . ?
C44 C39 C40 118.2(13) . . ?
C40 C39 P2 116.8(10) . . ?
C9 C14 H14 119.1 . . ?
C9 C14 C13 121.7(14) . . ?
C13 C14 H14 119.1 . . ?
C31 C30 H30 119.7 . . ?
C31 C30 C29 120.6(13) . . ?
C29 C30 H30 119.7 . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.4(14) . . ?
C24 C25 H25 120.3 . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.2(13) . . ?
C23 C22 H22 118.9 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.8(13) . . ?
C43 C42 H42 119.6 . . ?
C42 C41 H41 120.9 . . ?
C42 C41 C40 118.1(13) . . ?
C40 C41 H41 120.9 . . ?
C8 C3 C2 119.4(14) . . ?
C8 C3 C4 118.4(14) . . ?
C4 C3 C2 122.1(14) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(13) . . ?
C30 C29 H29 120.3 . . ?
C33 C38 H38 118.8 . . ?
C37 C38 C33 122.4(13) . . ?
C37 C38 H38 118.8 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0(14) . . ?
C12 C13 H13 120.0 . . ?
C18 C17 H17 119.2 . . ?
C18 C17 C16 121.5(13) . . ?
C16 C17 H17 119.2 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(12) . . ?
C44 C43 H43 120.3 . . ?
C39 C44 C43 121.2(13) . . ?
C39 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C25 C24 H24 119.5 . . ?
C25 C24 C23 121.1(14) . . ?
C23 C24 H24 119.5 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.9(15) . . ?
C11 C10 H10 120.5 . . ?
C39 C40 C41 122.2(12) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C22 C23 C24 119.0(14) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C3 C8 H8 120.6 . . ?
C7 C8 C3 118.9(14) . . ?
C7 C8 H8 120.6 . . ?
C15 C16 C17 118.1(12) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C3 C4 Cl1 119.7(13) . . ?
C5 C4 Cl1 119.4(13) . . ?
C5 C4 C3 120.8(15) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 C8 122.2(16) . . ?
C6 C7 H7 118.9 . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.4(16) . . ?
C12 C11 H11 118.8 . . ?
C13 C12 H12 121.0 . . ?
C11 C12 C13 117.9(15) . . ?
C11 C12 H12 121.0 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(16) . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 118.7(17) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Br1 0.92(9) 2.42(10) 3.331(14) 174(7) .
N2 H2 O1 1.22(14) 1.55(14) 2.637(14) 145(9) .

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_khan6
_database_code_depnum_ccdc_archive 'CCDC 2052823'
loop_
_audit_author_name
_audit_author_address
'Ataf Ali Altaf'
;University of Okara 
Pakistan
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2017-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H40 Br Cl2 Cu N2 O P2 S'
_chemical_formula_sum            'C50 H40 Br Cl2 Cu N2 O P2 S'
_chemical_formula_weight         993.19
_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 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   11.1672(2)
_cell_length_b                   12.7045(2)
_cell_length_c                   17.4524(3)
_cell_angle_alpha                79.4170(10)
_cell_angle_beta                 79.5080(10)
_cell_angle_gamma                67.4310(10)
_cell_volume                     2230.47(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9568
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.094
_cell_measurement_theta_min      3.798
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.273
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1078 before and 0.0410 after correction. The Ratio of minimum to maximum transmission is 0.6543. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'fluorescent light Yellow'
_exptl_crystal_colour_lustre     fluorescent
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Smart diffractometer equipped with an APEX II CCD Detector,
an Incoatec IMuS source and a Quazar MX mirror. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 180.0 degree
scan in 180 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            123141
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.111
_diffrn_reflns_theta_min         2.595
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8504
_reflns_number_total             8513
_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 (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         8513
_refine_ls_number_restraints     405
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.047
_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)+(0.0491P)²+3.0266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained planarity
 Cl1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A
 with sigma of 0.1
 Cl1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Cl1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A
\\sim O1A \\sim N1A \\sim Cl1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim
C6B \\sim C7B \\sim C8B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(Cl1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A)
\\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq,
Uanis(C8A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Cl1B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B)
\\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C7B) \\sim Ueq,
Uanis(C8B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1A) = Uanis(O1B)
Uanis(N1A) = Uanis(N1B)
4. Same fragment restrains
{Cl1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, O1A, N1A} sigma for 1-2: 0.02, 1-3:
0.04
as
{Cl1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, O1B, N1B}
5. Others
 Sof(Cl1B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(C6B)=Sof(H6B)=
 Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=Sof(O1B)=Sof(N1B)=Sof(H1B)=1-FVAR(1)
 Sof(Cl1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(C6A)=Sof(H6A)=
 Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(O1A)=Sof(N1A)=Sof(H1A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C6A(H6A), C7A(H7A), C8A(H8A), C4B(H4B), C6B(H6B), C7B(H7B),
 C8B(H8B), N1B(H1B), C10(H10), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
  C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35),
  C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43),
 C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
;
_atom_sites_solution_hydrogens   mixed
_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 0.31534(2) 0.84874(2) 0.80206(2) 0.02321(8) Uani 1 1 d . . . . .
Cu1 Cu 0.19316(3) 0.75416(2) 0.75442(2) 0.01555(8) Uani 1 1 d . . . . .
Cl1A Cl 0.56231(11) 0.90102(8) 0.94910(5) 0.0471(3) Uani 0.781(2) 1 d D U P A 1
C2A C 0.5423(6) 0.5115(5) 0.9068(3) 0.0220(15) Uani 0.781(2) 1 d D U P A 1
C3A C 0.6159(4) 0.5827(4) 0.9183(2) 0.0235(9) Uani 0.781(2) 1 d D U P A 1
C4A C 0.5571(4) 0.6987(4) 0.92762(19) 0.0260(7) Uani 0.781(2) 1 d D U P A 1
H4A H 0.4656 0.7372 0.9270 0.031 Uiso 0.781(2) 1 calc R . P A 1
C5A C 0.6340(4) 0.7574(3) 0.9379(2) 0.0336(9) Uani 0.781(2) 1 d D U P A 1
C6A C 0.7677(5) 0.7023(5) 0.9390(3) 0.0423(12) Uani 0.781(2) 1 d D U P A 1
H6A H 0.8195 0.7439 0.9451 0.051 Uiso 0.781(2) 1 calc R . P A 1
C7A C 0.8247(4) 0.5873(4) 0.9313(2) 0.0438(9) Uani 0.781(2) 1 d D U P A 1
H7A H 0.9160 0.5491 0.9330 0.053 Uiso 0.781(2) 1 calc R . P A 1
C8A C 0.7502(4) 0.5262(4) 0.9209(2) 0.0346(8) Uani 0.781(2) 1 d D U P A 1
H8A H 0.7903 0.4466 0.9156 0.042 Uiso 0.781(2) 1 calc R . P A 1
O1A O 0.5944(6) 0.4067(3) 0.9136(4) 0.0284(8) Uani 0.781(2) 1 d D U P A 1
N1A N 0.4160(5) 0.5675(6) 0.8892(6) 0.0194(10) Uani 0.781(2) 1 d D U P A 1
H1A H 0.389(4) 0.637(4) 0.876(2) 0.026(10) Uiso 0.781(2) 1 d . . P A 1
Cl1B Cl 0.9185(3) 0.6161(3) 0.9432(2) 0.0385(9) Uani 0.219(2) 1 d D U P A 2
C2B C 0.513(2) 0.5380(17) 0.9113(11) 0.025(5) Uani 0.219(2) 1 d D U P A 2
C3B C 0.5685(12) 0.6196(10) 0.9296(6) 0.013(3) Uani 0.219(2) 1 d D U P A 2
C4B C 0.7030(13) 0.5823(10) 0.9279(6) 0.021(2) Uani 0.219(2) 1 d D U P A 2
H4B H 0.7584 0.5076 0.9159 0.026 Uiso 0.219(2) 1 calc R . P A 2
C5B C 0.7530(10) 0.6595(10) 0.9446(7) 0.020(3) Uani 0.219(2) 1 d D U P A 2
C6B C 0.6731(11) 0.7689(9) 0.9622(7) 0.027(3) Uani 0.219(2) 1 d D U P A 2
H6B H 0.7102 0.8203 0.9720 0.032 Uiso 0.219(2) 1 calc R . P A 2
C7B C 0.5403(10) 0.8023(8) 0.9653(6) 0.021(2) Uani 0.219(2) 1 d D U P A 2
H7B H 0.4849 0.8763 0.9788 0.025 Uiso 0.219(2) 1 calc R . P A 2
C8B C 0.4871(13) 0.7286(8) 0.9490(6) 0.017(2) Uani 0.219(2) 1 d D U P A 2
H8B H 0.3950 0.7519 0.9508 0.020 Uiso 0.219(2) 1 calc R . P A 2
O1B O 0.579(3) 0.4336(17) 0.9177(19) 0.0284(8) Uani 0.219(2) 1 d D . P A 2
N1B N 0.391(2) 0.585(3) 0.889(3) 0.0194(10) Uani 0.219(2) 1 d D . P A 2
H1B H 0.3511 0.6599 0.8852 0.023 Uiso 0.219(2) 1 calc R . P A 2
Cl2 Cl 0.00595(7) 0.28313(6) 0.83665(5) 0.04256(17) Uani 1 1 d . . . . .
S1 S 0.17551(5) 0.60535(4) 0.85714(3) 0.02179(12) Uani 1 1 d . . . . .
P1 P -0.00957(5) 0.88956(4) 0.74819(3) 0.01416(11) Uani 1 1 d . . . . .
P2 P 0.32332(5) 0.65659(4) 0.65480(3) 0.01342(11) Uani 1 1 d . . . . .
N2 N 0.3811(2) 0.40642(16) 0.87459(11) 0.0219(4) Uani 1 1 d . . . . .
H2 H 0.456(3) 0.378(2) 0.8847(16) 0.021(7) Uiso 1 1 d . . . . .
C1 C 0.3292(2) 0.51982(18) 0.87369(12) 0.0196(4) Uani 1 1 d . . . . .
C9 C 0.3326(2) 0.32768(18) 0.85540(13) 0.0224(4) Uani 1 1 d . . . . .
C10 C 0.2017(2) 0.34601(19) 0.85674(13) 0.0242(5) Uani 1 1 d . . . . .
H10 H 0.1356 0.4158 0.8708 0.029 Uiso 1 1 calc R . . . .
C11 C 0.1695(3) 0.2600(2) 0.83712(14) 0.0280(5) Uani 1 1 d . . . . .
C12 C 0.2604(3) 0.1574(2) 0.8189(2) 0.0447(7) Uani 1 1 d . . . . .
H12 H 0.2353 0.0996 0.8066 0.054 Uiso 1 1 calc R . . . .
C13 C 0.3898(3) 0.1399(3) 0.8186(3) 0.0595(10) Uani 1 1 d . . . . .
H13 H 0.4550 0.0688 0.8061 0.071 Uiso 1 1 calc R . . . .
C14 C 0.4265(3) 0.2241(2) 0.8364(2) 0.0428(7) Uani 1 1 d . . . . .
H14 H 0.5164 0.2108 0.8356 0.051 Uiso 1 1 calc R . . . .
C15 C -0.00869(19) 1.01248(16) 0.67500(12) 0.0153(4) Uani 1 1 d . . . . .
C16 C 0.0687(2) 1.07262(18) 0.68454(13) 0.0219(4) Uani 1 1 d . . . . .
H16 H 0.1137 1.0516 0.7295 0.026 Uiso 1 1 calc R . . . .
C17 C 0.0801(2) 1.16243(19) 0.62902(14) 0.0251(5) Uani 1 1 d . . . . .
H17 H 0.1328 1.2027 0.6360 0.030 Uiso 1 1 calc R . . . .
C18 C 0.0146(3) 1.19357(19) 0.56311(14) 0.0269(5) Uani 1 1 d . . . . .
H18 H 0.0224 1.2550 0.5249 0.032 Uiso 1 1 calc R . . . .
C19 C -0.0619(3) 1.1349(2) 0.55345(14) 0.0288(5) Uani 1 1 d . . . . .
H19 H -0.1068 1.1563 0.5084 0.035 Uiso 1 1 calc R . . . .
C20 C -0.0740(2) 1.04466(19) 0.60895(13) 0.0218(4) Uani 1 1 d . . . . .
H20 H -0.1270 1.0049 0.6017 0.026 Uiso 1 1 calc R . . . .
C21 C -0.0832(2) 0.95760(17) 0.83749(12) 0.0171(4) Uani 1 1 d . . . . .
C22 C -0.0463(2) 0.89487(18) 0.90950(12) 0.0201(4) Uani 1 1 d . . . . .
H22 H 0.0169 0.8191 0.9111 0.024 Uiso 1 1 calc R . . . .
C23 C -0.1019(2) 0.9431(2) 0.97891(13) 0.0261(5) Uani 1 1 d . . . . .
H23 H -0.0778 0.8993 1.0277 0.031 Uiso 1 1 calc R . . . .
C24 C -0.1919(2) 1.0539(2) 0.97760(14) 0.0283(5) Uani 1 1 d . . . . .
H24 H -0.2301 1.0861 1.0252 0.034 Uiso 1 1 calc R . . . .
C25 C -0.2260(2) 1.1180(2) 0.90625(15) 0.0282(5) Uani 1 1 d . . . . .
H25 H -0.2860 1.1951 0.9050 0.034 Uiso 1 1 calc R . . . .
C26 C -0.1730(2) 1.07012(19) 0.83637(13) 0.0231(5) Uani 1 1 d . . . . .
H26 H -0.1981 1.1142 0.7878 0.028 Uiso 1 1 calc R . . . .
C27 C -0.1359(2) 0.85075(17) 0.72037(12) 0.0176(4) Uani 1 1 d . . . . .
C28 C -0.2675(2) 0.8971(2) 0.74829(16) 0.0310(5) Uani 1 1 d . . . . .
H28 H -0.2952 0.9472 0.7876 0.037 Uiso 1 1 calc R . . . .
C29 C -0.3592(3) 0.8709(3) 0.71927(18) 0.0377(6) Uani 1 1 d . . . . .
H29 H -0.4489 0.9023 0.7395 0.045 Uiso 1 1 calc R . . . .
C30 C -0.3217(2) 0.8000(2) 0.66163(15) 0.0286(5) Uani 1 1 d . . . . .
H30 H -0.3852 0.7848 0.6405 0.034 Uiso 1 1 calc R . . . .
C31 C -0.1912(3) 0.7513(2) 0.63494(16) 0.0340(6) Uani 1 1 d . . . . .
H31 H -0.1642 0.7005 0.5961 0.041 Uiso 1 1 calc R . . . .
C32 C -0.0987(2) 0.7757(2) 0.66417(15) 0.0290(5) Uani 1 1 d . . . . .
H32 H -0.0088 0.7408 0.6456 0.035 Uiso 1 1 calc R . . . .
C33 C 0.3800(2) 0.74504(17) 0.57264(12) 0.0156(4) Uani 1 1 d . . . . .
C34 C 0.3142(2) 0.86336(18) 0.56522(13) 0.0213(4) Uani 1 1 d . . . . .
H34 H 0.2412 0.8961 0.6023 0.026 Uiso 1 1 calc R . . . .
C35 C 0.3544(2) 0.9343(2) 0.50377(15) 0.0281(5) Uani 1 1 d . . . . .
H35 H 0.3077 1.0150 0.4984 0.034 Uiso 1 1 calc R . . . .
C36 C 0.4625(2) 0.8871(2) 0.45046(14) 0.0271(5) Uani 1 1 d . . . . .
H36 H 0.4903 0.9353 0.4087 0.033 Uiso 1 1 calc R . . . .
C37 C 0.5299(2) 0.7695(2) 0.45820(13) 0.0259(5) Uani 1 1 d . . . . .
H37 H 0.6044 0.7372 0.4219 0.031 Uiso 1 1 calc R . . . .
C38 C 0.4891(2) 0.69853(18) 0.51878(13) 0.0210(4) Uani 1 1 d . . . . .
H38 H 0.5356 0.6179 0.5236 0.025 Uiso 1 1 calc R . . . .
C39 C 0.4774(2) 0.54149(17) 0.67846(11) 0.0160(4) Uani 1 1 d . . . . .
C40 C 0.5635(2) 0.57106(19) 0.71153(12) 0.0207(4) Uani 1 1 d . . . . .
H40 H 0.5388 0.6470 0.7238 0.025 Uiso 1 1 calc R . . . .
C41 C 0.6855(2) 0.4894(2) 0.72656(13) 0.0256(5) Uani 1 1 d . . . . .
H41 H 0.7443 0.5104 0.7480 0.031 Uiso 1 1 calc R . . . .
C42 C 0.7212(2) 0.3780(2) 0.71033(14) 0.0278(5) Uani 1 1 d . . . . .
H42 H 0.8043 0.3226 0.7206 0.033 Uiso 1 1 calc R . . . .
C43 C 0.6355(2) 0.3473(2) 0.67905(13) 0.0260(5) Uani 1 1 d . . . . .
H43 H 0.6595 0.2705 0.6686 0.031 Uiso 1 1 calc R . . . .
C44 C 0.5140(2) 0.42886(18) 0.66279(12) 0.0208(4) Uani 1 1 d . . . . .
H44 H 0.4560 0.4075 0.6409 0.025 Uiso 1 1 calc R . . . .
C45 C 0.2478(2) 0.58058(16) 0.61134(12) 0.0152(4) Uani 1 1 d . . . . .
C46 C 0.1812(2) 0.51759(19) 0.66336(13) 0.0234(5) Uani 1 1 d . . . . .
H46 H 0.1758 0.5173 0.7183 0.028 Uiso 1 1 calc R . . . .
C47 C 0.1231(2) 0.4556(2) 0.63563(14) 0.0255(5) Uani 1 1 d . . . . .
H47 H 0.0787 0.4128 0.6716 0.031 Uiso 1 1 calc R . . . .
C48 C 0.1297(2) 0.45609(19) 0.55550(14) 0.0233(5) Uani 1 1 d . . . . .
H48 H 0.0906 0.4131 0.5364 0.028 Uiso 1 1 calc R . . . .
C49 C 0.1936(2) 0.51961(19) 0.50319(13) 0.0232(5) Uani 1 1 d . . . . .
H49 H 0.1972 0.5207 0.4482 0.028 Uiso 1 1 calc R . . . .
C50 C 0.2525(2) 0.58181(18) 0.53087(12) 0.0181(4) Uani 1 1 d . . . . .
H50 H 0.2960 0.6251 0.4948 0.022 Uiso 1 1 calc R . . . .


_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 2.4567(4) . ?
Cu1 S1 2.3956(6) . ?
Cu1 P1 2.2645(6) . ?
Cu1 P2 2.2717(5) . ?
Cl1A C5A 1.720(4) . ?
C2A C3A 1.493(6) . ?
C2A O1A 1.224(7) . ?
C2A N1A 1.378(6) . ?
C3A C4A 1.392(5) . ?
C3A C8A 1.398(5) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.387(5) . ?
C5A C6A 1.386(6) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.374(7) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.389(6) . ?
C8A H8A 0.9500 . ?
N1A H1A 0.82(4) . ?
N1A C1 1.408(8) . ?
Cl1B C5B 1.711(11) . ?
C2B C3B 1.496(14) . ?
C2B O1B 1.240(15) . ?
C2B N1B 1.360(16) . ?
C3B C4B 1.387(13) . ?
C3B C8B 1.397(12) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.394(13) . ?
C5B C6B 1.388(13) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.370(13) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.378(12) . ?
C8B H8B 0.9500 . ?
N1B H1B 0.8800 . ?
N1B C1 1.35(3) . ?
Cl2 C11 1.736(3) . ?
S1 C1 1.687(2) . ?
P1 C15 1.829(2) . ?
P1 C21 1.826(2) . ?
P1 C27 1.828(2) . ?
P2 C33 1.828(2) . ?
P2 C39 1.837(2) . ?
P2 C45 1.829(2) . ?
N2 H2 0.81(3) . ?
N2 C1 1.329(3) . ?
N2 C9 1.418(3) . ?
C9 C10 1.385(3) . ?
C9 C14 1.384(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C11 C12 1.360(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(3) . ?
C15 C20 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(3) . ?
C21 C26 1.395(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(3) . ?
C27 C32 1.391(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(3) . ?
C33 C38 1.397(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.399(3) . ?
C39 C44 1.394(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.400(3) . ?
C45 C50 1.393(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.387(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.389(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.395(3) . ?
C50 H50 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 Br1 105.864(18) . . ?
P1 Cu1 Br1 104.436(17) . . ?
P1 Cu1 S1 107.37(2) . . ?
P1 Cu1 P2 126.14(2) . . ?
P2 Cu1 Br1 107.903(18) . . ?
P2 Cu1 S1 103.69(2) . . ?
O1A C2A C3A 119.9(5) . . ?
O1A C2A N1A 122.1(5) . . ?
N1A C2A C3A 118.0(5) . . ?
C4A C3A C2A 123.5(4) . . ?
C4A C3A C8A 120.1(4) . . ?
C8A C3A C2A 116.4(4) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A C3A 119.1(4) . . ?
C5A C4A H4A 120.5 . . ?
C4A C5A Cl1A 119.4(4) . . ?
C6A C5A Cl1A 119.6(3) . . ?
C6A C5A C4A 121.0(4) . . ?
C5A C6A H6A 120.2 . . ?
C7A C6A C5A 119.6(4) . . ?
C7A C6A H6A 120.2 . . ?
C6A C7A H7A 119.6 . . ?
C6A C7A C8A 120.7(4) . . ?
C8A C7A H7A 119.6 . . ?
C3A C8A H8A 120.3 . . ?
C7A C8A C3A 119.5(4) . . ?
C7A C8A H8A 120.3 . . ?
C2A N1A H1A 120(3) . . ?
C2A N1A C1 128.4(6) . . ?
C1 N1A H1A 110(3) . . ?
O1B C2B C3B 119.3(18) . . ?
O1B C2B N1B 124(2) . . ?
N1B C2B C3B 116.5(19) . . ?
C4B C3B C2B 117.6(12) . . ?
C4B C3B C8B 121.3(10) . . ?
C8B C3B C2B 121.1(12) . . ?
C3B C4B H4B 121.5 . . ?
C3B C4B C5B 116.9(10) . . ?
C5B C4B H4B 121.5 . . ?
C4B C5B Cl1B 118.1(9) . . ?
C6B C5B Cl1B 119.8(9) . . ?
C6B C5B C4B 122.1(10) . . ?
C5B C6B H6B 120.2 . . ?
C7B C6B C5B 119.6(10) . . ?
C7B C6B H6B 120.2 . . ?
C6B C7B H7B 120.0 . . ?
C6B C7B C8B 120.0(10) . . ?
C8B C7B H7B 120.0 . . ?
C3B C8B H8B 120.0 . . ?
C7B C8B C3B 120.0(11) . . ?
C7B C8B H8B 120.0 . . ?
C2B N1B H1B 118.9 . . ?
C1 N1B C2B 122(2) . . ?
C1 N1B H1B 118.9 . . ?
C1 S1 Cu1 106.72(8) . . ?
C15 P1 Cu1 111.90(7) . . ?
C21 P1 Cu1 114.80(7) . . ?
C21 P1 C15 102.10(9) . . ?
C21 P1 C27 105.30(10) . . ?
C27 P1 Cu1 118.59(7) . . ?
C27 P1 C15 102.22(9) . . ?
C33 P2 Cu1 114.67(7) . . ?
C33 P2 C39 101.87(9) . . ?
C33 P2 C45 105.60(9) . . ?
C39 P2 Cu1 117.06(7) . . ?
C45 P2 Cu1 114.14(7) . . ?
C45 P2 C39 101.81(9) . . ?
C1 N2 H2 114(2) . . ?
C1 N2 C9 131.5(2) . . ?
C9 N2 H2 114.3(19) . . ?
N1A C1 S1 120.1(3) . . ?
N1B C1 S1 108.8(11) . . ?
N2 C1 N1A 113.5(3) . . ?
N2 C1 N1B 124.8(11) . . ?
N2 C1 S1 126.37(18) . . ?
C10 C9 N2 125.2(2) . . ?
C14 C9 N2 115.3(2) . . ?
C14 C9 C10 119.5(2) . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.4(2) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 Cl2 118.8(2) . . ?
C12 C11 Cl2 118.3(2) . . ?
C12 C11 C10 122.9(2) . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 118.1(2) . . ?
C13 C12 H12 121.0 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C16 C15 P1 117.35(16) . . ?
C20 C15 P1 123.68(16) . . ?
C20 C15 C16 118.86(19) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 120.2(2) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 P1 118.54(16) . . ?
C26 C21 P1 122.55(16) . . ?
C26 C21 C22 118.91(19) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.5(2) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C28 C27 P1 123.90(17) . . ?
C28 C27 C32 118.2(2) . . ?
C32 C27 P1 117.81(17) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(2) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.7(2) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.2(2) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.5(2) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C34 C33 P2 118.49(16) . . ?
C34 C33 C38 118.98(19) . . ?
C38 C33 P2 122.49(16) . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.5(2) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(2) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.3(2) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.4(2) . . ?
C37 C38 H38 119.8 . . ?
C40 C39 P2 117.29(16) . . ?
C44 C39 P2 123.64(17) . . ?
C44 C39 C40 119.03(19) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(2) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.1(2) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 C43 120.4(2) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 P2 116.91(16) . . ?
C50 C45 P2 124.29(16) . . ?
C50 C45 C46 118.80(19) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(2) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(2) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(2) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.4(2) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 C49 120.2(2) . . ?
C45 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A Br1 0.82(4) 2.65(4) 3.448(8) 167(3) .
N1B H1B Br1 0.88 2.49 3.27(4) 147.6 .
N2 H2 O1A 0.81(3) 1.89(3) 2.595(7) 145(3) .
N2 H2 O1B 0.81(3) 1.98(4) 2.62(3) 136(3) .

_olex2_submission_special_instructions 'No special instructions were received'
