# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sjp-bd-210
_database_code_depnum_ccdc_archive 'CCDC 2257375'
loop_
_audit_author_name
_audit_author_address
'SUBHRA JYOTI PANDA'
;National Institute of Science Education and Research, Bhubaneswar
India
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_sjp-bd-210          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         25 Note
RESPONSE: Few reflections are omitted due to beamstop.
;
# Added during the CSD deposition process: Wednesday 19 April 2023 08:20 AM
# end Validation Reply Form

_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H46 Cu2 N2 P4 Se4, C H2 Cl2, 2(B F4)'
_chemical_formula_sum            'C59 H48 B2 Cl2 Cu2 F8 N2 P4 Se4'
_chemical_formula_weight         1596.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C232 H196 B8 Cl8 Cu8 F36 N12 P16 Se16 '
_chemical_oxdiff_usercomment     'DARAK ORANGE RED CRYSTAL'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4083(4)
_cell_length_b                   24.9105(8)
_cell_length_c                   17.3957(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.231(3)
_cell_angle_gamma                90
_cell_volume                     6144.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16689
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.4250
_cell_measurement_theta_min      3.5330
_shelx_estimated_absorpt_T_max   0.479
_shelx_estimated_absorpt_T_min   0.436
_exptl_absorpt_coefficient_mu    3.318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3144
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Vapour diffusion'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69099
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.595
_diffrn_reflns_theta_min         3.306
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.7987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  39.00   0.50    4.20    --    3.51 -99.00-170.00   82
  2  ω    -15.00  31.00   0.50    4.20    --   -4.14 -99.00-170.00   92
  3  ω    -13.00  33.00   0.50    4.20    --    3.51 -99.00 150.00   92
  4  ω    -13.00  31.00   0.50    4.20    --    3.51 -99.00   0.00   88
  5  ω      0.00  70.00   0.50    4.20    --    3.51  37.00  30.00  140
  6  ω      2.00  31.00   0.50    4.20    --   -4.14 -99.00 -90.00   58
  7  ω    -15.00  23.00   0.50    4.20    --   -4.14 -99.00  60.00   76
  8  ω    -25.00  20.00   0.50    4.20    --   -4.14  77.00  30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0318180000
_diffrn_orient_matrix_UB_12      0.0126791000
_diffrn_orient_matrix_UB_13      -0.0304062000
_diffrn_orient_matrix_UB_21      0.0024880000
_diffrn_orient_matrix_UB_22      0.0238829000
_diffrn_orient_matrix_UB_23      0.0224073000
_diffrn_orient_matrix_UB_31      0.0385370000
_diffrn_orient_matrix_UB_32      0.0089246000
_diffrn_orient_matrix_UB_33      -0.0170028000
_diffrn_oxdiff_digest_frames     
;
010b11238a9d4057698ed2170a245bcafa00718562c
;
_diffrn_oxdiff_digest_hkl        
;
018b9802a5932402945a1b8b9620013b58c844
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11160
_reflns_number_total             15100
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         15100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.008
_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)+(0.0375P)²+10.9959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1019
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Se1(0.94) Se2(0.06) Cl3(0.615) Cl2(0.385) F7(0.5) F9(0.37)
 F11(0.67) F6(0.5) F8(0.63) F10(0.33)
3.a Secondary CH2 refined with riding coordinates:
 C59(H59a,H59b)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C43(H43), C44(H44), C45(H45), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se3 Se 0.29267(2) 0.46819(2) 0.68100(2) 0.01911(8) Uani 1 1 d . . . . .
Se4 Se 0.17690(3) 0.47648(2) 0.47134(2) 0.02397(9) Uani 1 1 d . . . . .
Se5 Se 0.47526(2) 0.41457(2) 0.53956(2) 0.02119(9) Uani 1 1 d . . . . .
Cu1 Cu 0.45460(3) 0.46648(2) 0.66235(3) 0.02160(10) Uani 1 1 d . . . . .
Cu2 Cu 0.31215(3) 0.43160(2) 0.54846(3) 0.02280(11) Uani 1 1 d . . . . .
P1 P 0.66530(7) 0.48921(4) 0.73931(6) 0.0230(2) Uani 1 1 d . . . . .
P2 P 0.33000(6) 0.41895(4) 0.78431(5) 0.01606(18) Uani 1 1 d . . . . .
P3 P 0.09737(6) 0.40723(4) 0.49268(5) 0.01959(19) Uani 1 1 d . . . . .
P4 P 0.44943(6) 0.32926(4) 0.53102(5) 0.01940(19) Uani 1 1 d . . . . .
N1 N 0.50779(19) 0.45010(12) 0.78120(17) 0.0168(6) Uani 1 1 d . . . . .
N2 N 0.26326(19) 0.35533(12) 0.51005(16) 0.0170(6) Uani 1 1 d . . . . .
C1 C 0.7176(3) 0.42898(17) 0.7074(2) 0.0290(9) Uani 1 1 d . . . . .
C2 C 0.7152(3) 0.4194(2) 0.6285(3) 0.0369(11) Uani 1 1 d . . . . .
H2 H 0.690801 0.445633 0.590689 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7494(3) 0.3703(2) 0.6056(3) 0.0471(13) Uani 1 1 d . . . . .
H3 H 0.747112 0.363039 0.551670 0.057 Uiso 1 1 calc R U . . .
C4 C 0.7856(3) 0.3329(2) 0.6596(4) 0.0538(15) Uani 1 1 d . . . . .
H4 H 0.808379 0.299872 0.642949 0.065 Uiso 1 1 calc R U . . .
C5 C 0.7898(3) 0.3422(2) 0.7380(3) 0.0466(13) Uani 1 1 d . . . . .
H5 H 0.815664 0.315859 0.775224 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7561(3) 0.39055(18) 0.7629(3) 0.0355(10) Uani 1 1 d . . . . .
H6 H 0.759141 0.397360 0.816990 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7548(3) 0.53192(16) 0.7940(2) 0.0258(8) Uani 1 1 d . . . . .
C8 C 0.8488(3) 0.51738(18) 0.8088(2) 0.0321(9) Uani 1 1 d . . . . .
H8 H 0.869024 0.484722 0.788924 0.038 Uiso 1 1 calc R U . . .
C9 C 0.9136(3) 0.5518(2) 0.8538(3) 0.0378(10) Uani 1 1 d . . . . .
H9 H 0.978582 0.542597 0.864028 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8845(3) 0.59853(19) 0.8831(3) 0.0384(11) Uani 1 1 d . . . . .
H10 H 0.929425 0.621303 0.913819 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7899(3) 0.6130(2) 0.8685(3) 0.0451(12) Uani 1 1 d . . . . .
H11 H 0.769840 0.645500 0.889053 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7253(3) 0.57971(18) 0.8237(3) 0.0403(11) Uani 1 1 d . . . . .
H12 H 0.660479 0.589384 0.812990 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5971(2) 0.46447(14) 0.8116(2) 0.0197(7) Uani 1 1 d . . . . .
C14 C 0.6329(3) 0.46233(16) 0.8912(2) 0.0267(8) Uani 1 1 d . . . . .
H14 H 0.696101 0.472765 0.910754 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5742(3) 0.44454(18) 0.9419(2) 0.0312(9) Uani 1 1 d . . . . .
H15 H 0.596978 0.442311 0.996512 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4821(3) 0.43019(16) 0.9110(2) 0.0260(8) Uani 1 1 d . . . . .
H16 H 0.440403 0.418423 0.944208 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4517(2) 0.43332(14) 0.8307(2) 0.0181(7) Uani 1 1 d . . . . .
C18 C 0.2561(2) 0.43631(15) 0.8534(2) 0.0197(7) Uani 1 1 d . . . . .
C19 C 0.2525(3) 0.48974(15) 0.8758(2) 0.0241(8) Uani 1 1 d . . . . .
H19 H 0.293268 0.515324 0.858618 0.029 Uiso 1 1 calc R U . . .
C20 C 0.1900(3) 0.50574(18) 0.9230(2) 0.0312(9) Uani 1 1 d . . . . .
H20 H 0.188135 0.542138 0.938997 0.037 Uiso 1 1 calc R U . . .
C21 C 0.1301(3) 0.46843(18) 0.9467(2) 0.0339(10) Uani 1 1 d . . . . .
H21 H 0.086225 0.479627 0.978299 0.041 Uiso 1 1 calc R U . . .
C22 C 0.1329(3) 0.41515(18) 0.9255(3) 0.0340(10) Uani 1 1 d . . . . .
H22 H 0.091733 0.389869 0.942849 0.041 Uiso 1 1 calc R U . . .
C23 C 0.1965(3) 0.39865(17) 0.8783(2) 0.0272(9) Uani 1 1 d . . . . .
H23 H 0.199096 0.362081 0.863313 0.033 Uiso 1 1 calc R U . . .
C24 C 0.3215(2) 0.34756(15) 0.7684(2) 0.0174(7) Uani 1 1 d . . . . .
C25 C 0.3613(3) 0.31205(16) 0.8272(2) 0.0279(9) Uani 1 1 d . . . . .
H25 H 0.395596 0.325336 0.875137 0.033 Uiso 1 1 calc R U . . .
C26 C 0.3505(3) 0.25745(17) 0.8151(3) 0.0309(9) Uani 1 1 d . . . . .
H26 H 0.377714 0.233116 0.854857 0.037 Uiso 1 1 calc R U . . .
C27 C 0.3003(3) 0.23798(16) 0.7457(2) 0.0291(9) Uani 1 1 d . . . . .
H27 H 0.294008 0.200351 0.737446 0.035 Uiso 1 1 calc R U . . .
C28 C 0.2590(3) 0.27320(17) 0.6881(2) 0.0301(9) Uani 1 1 d . . . . .
H28 H 0.223472 0.259775 0.640768 0.036 Uiso 1 1 calc R U . . .
C29 C 0.2697(3) 0.32825(15) 0.6996(2) 0.0231(8) Uani 1 1 d . . . . .
H29 H 0.241520 0.352503 0.660089 0.028 Uiso 1 1 calc R U . . .
C30 C 0.0609(2) 0.40468(15) 0.5874(2) 0.0220(8) Uani 1 1 d . . . . .
C31 C 0.0543(3) 0.45177(18) 0.6283(2) 0.0293(9) Uani 1 1 d . . . . .
H31 H 0.068880 0.485277 0.607205 0.035 Uiso 1 1 calc R U . . .
C32 C 0.0263(3) 0.4494(2) 0.7000(3) 0.0366(11) Uani 1 1 d . . . . .
H32 H 0.021771 0.481545 0.728493 0.044 Uiso 1 1 calc R U . . .
C33 C 0.0049(3) 0.4010(2) 0.7309(3) 0.0374(11) Uani 1 1 d . . . . .
H33 H -0.013997 0.399913 0.780479 0.045 Uiso 1 1 calc R U . . .
C34 C 0.0109(3) 0.3538(2) 0.6899(3) 0.0362(10) Uani 1 1 d . . . . .
H34 H -0.003988 0.320396 0.711109 0.043 Uiso 1 1 calc R U . . .
C35 C 0.0387(3) 0.35569(17) 0.6174(2) 0.0294(9) Uani 1 1 d . . . . .
H35 H 0.042575 0.323605 0.588592 0.035 Uiso 1 1 calc R U . . .
C36 C -0.0080(2) 0.39981(15) 0.4190(2) 0.0229(8) Uani 1 1 d . . . . .
C37 C -0.0956(3) 0.39408(17) 0.4400(2) 0.0292(9) Uani 1 1 d . . . . .
H37 H -0.100804 0.389923 0.493377 0.035 Uiso 1 1 calc R U . . .
C38 C -0.1763(3) 0.39445(18) 0.3823(3) 0.0371(10) Uani 1 1 d . . . . .
H38 H -0.236799 0.390667 0.396223 0.044 Uiso 1 1 calc R U . . .
C39 C -0.1683(3) 0.40028(16) 0.3052(3) 0.0327(10) Uani 1 1 d . . . . .
H39 H -0.223633 0.401503 0.266331 0.039 Uiso 1 1 calc R U . . .
C40 C -0.0822(3) 0.40434(18) 0.2838(3) 0.0362(10) Uani 1 1 d . . . . .
H40 H -0.077932 0.407053 0.230100 0.043 Uiso 1 1 calc R U . . .
C41 C 0.0000(3) 0.40456(18) 0.3403(2) 0.0314(9) Uani 1 1 d . . . . .
H41 H 0.060147 0.407870 0.325573 0.038 Uiso 1 1 calc R U . . .
C42 C 0.1702(2) 0.34704(14) 0.4887(2) 0.0181(7) Uani 1 1 d . . . . .
C43 C 0.1326(2) 0.29690(15) 0.4655(2) 0.0215(8) Uani 1 1 d . . . . .
H43 H 0.066272 0.291750 0.452868 0.026 Uiso 1 1 calc R U . . .
C44 C 0.1942(3) 0.25459(16) 0.4612(2) 0.0245(8) Uani 1 1 d . . . . .
H44 H 0.170661 0.219797 0.446318 0.029 Uiso 1 1 calc R U . . .
C45 C 0.2899(3) 0.26365(15) 0.4789(2) 0.0230(8) Uani 1 1 d . . . . .
H45 H 0.333293 0.235757 0.473616 0.028 Uiso 1 1 calc R U . . .
C46 C 0.3218(2) 0.31409(15) 0.5045(2) 0.0201(7) Uani 1 1 d . . . . .
C47 C 0.5012(3) 0.30041(16) 0.4537(2) 0.0259(8) Uani 1 1 d . . . . .
C48 C 0.4547(3) 0.30623(19) 0.3767(2) 0.0353(10) Uani 1 1 d . . . . .
H48 H 0.395038 0.323473 0.365546 0.042 Uiso 1 1 calc R U . . .
C49 C 0.4969(4) 0.2865(2) 0.3163(3) 0.0453(12) Uani 1 1 d . . . . .
H49 H 0.465869 0.290060 0.263560 0.054 Uiso 1 1 calc R U . . .
C50 C 0.5831(4) 0.2619(2) 0.3331(3) 0.0484(13) Uani 1 1 d . . . . .
H50 H 0.610912 0.248121 0.291539 0.058 Uiso 1 1 calc R U . . .
C51 C 0.6304(3) 0.2566(2) 0.4088(3) 0.0463(13) Uani 1 1 d . . . . .
H51 H 0.690815 0.240146 0.419332 0.056 Uiso 1 1 calc R U . . .
C52 C 0.5886(3) 0.27560(17) 0.4698(3) 0.0338(10) Uani 1 1 d . . . . .
H52 H 0.619960 0.271593 0.522341 0.041 Uiso 1 1 calc R U . . .
C53 C 0.4945(2) 0.29334(15) 0.6197(2) 0.0216(8) Uani 1 1 d . . . . .
C54 C 0.4885(3) 0.23741(16) 0.6216(3) 0.0313(9) Uani 1 1 d . . . . .
H54 H 0.459986 0.218171 0.576396 0.038 Uiso 1 1 calc R U . . .
C55 C 0.5244(3) 0.21016(18) 0.6900(3) 0.0363(10) Uani 1 1 d . . . . .
H55 H 0.519930 0.172142 0.691604 0.044 Uiso 1 1 calc R U . . .
C56 C 0.5663(3) 0.23758(19) 0.7550(2) 0.0379(11) Uani 1 1 d . . . . .
H56 H 0.591050 0.218467 0.801376 0.045 Uiso 1 1 calc R U . . .
C57 C 0.5729(3) 0.29275(19) 0.7538(2) 0.0381(10) Uani 1 1 d . . . . .
H57 H 0.602269 0.311561 0.799124 0.046 Uiso 1 1 calc R U . . .
C58 C 0.5364(3) 0.32075(17) 0.6862(2) 0.0286(9) Uani 1 1 d . . . . .
H58 H 0.540179 0.358815 0.685550 0.034 Uiso 1 1 calc R U . . .
Se1 Se 0.57654(3) 0.53178(2) 0.64889(2) 0.02480(10) Uani 0.94 1 d . . P A 1
Se2 Se 0.5325(6) 0.5461(3) 0.6586(5) 0.0353(19) Uiso 0.06 1 d . . P A 2
Cl1 Cl 0.31071(8) 0.63795(4) 0.89490(7) 0.0394(3) Uani 1 1 d . . . . .
C59 C 0.4108(4) 0.6421(2) 0.8510(4) 0.0665(17) Uani 1 1 d . . . . .
H59A H 0.402634 0.672667 0.814172 0.080 Uiso 1 1 calc R U . B 1
H59B H 0.465953 0.650053 0.892102 0.080 Uiso 1 1 calc R U . B 1
Cl3 Cl 0.43490(15) 0.58697(10) 0.80258(17) 0.0486(6) Uani 0.615 1 d . . P C 1
Cl2 Cl 0.4737(4) 0.5770(2) 0.8590(5) 0.099(2) Uani 0.385 1 d . . P C 2
F1 F 0.39551(19) 0.07533(9) 0.44325(17) 0.0452(7) Uani 1 1 d . . . . .
F2 F 0.28119(16) 0.13717(10) 0.44645(17) 0.0428(6) Uani 1 1 d . . . . .
F3 F 0.39487(19) 0.12601(11) 0.55259(17) 0.0470(7) Uani 1 1 d . . . . .
F4 F 0.43137(18) 0.16432(10) 0.44417(18) 0.0464(7) Uani 1 1 d . . . . .
B1 B 0.3761(3) 0.12533(19) 0.4706(3) 0.0334(11) Uani 1 1 d . . . . .
F5 F 0.4340(3) 0.27122(14) 1.11986(17) 0.0804(12) Uani 1 1 d . . . . .
B2 B 0.4023(4) 0.2783(3) 1.0405(3) 0.0471(15) Uani 1 1 d . . . . .
F7 F 0.3204(10) 0.2517(8) 1.0162(6) 0.166(7) Uani 0.5 1 d . . P D 1
F9 F 0.3915(11) 0.3355(4) 1.0250(5) 0.052(3) Uani 0.37 1 d . . P D 1
F11 F 0.4731(7) 0.2708(5) 1.0072(4) 0.118(4) Uani 0.67 1 d . . P D 1
F6 F 0.4038(7) 0.2288(3) 1.0005(4) 0.068(2) Uani 0.5 1 d . . P D -1
F8 F 0.3349(10) 0.3046(8) 1.0269(6) 0.193(7) Uani 0.63 1 d . . P D -1
F10 F 0.4641(15) 0.3108(9) 1.0081(7) 0.102(7) Uani 0.33 1 d . . P D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se3 Cu1 2.4123(6) . ?
Se3 Cu2 2.5407(6) . ?
Se3 P2 2.1633(10) . ?
Se4 Cu2 2.4328(6) . ?
Se4 P3 2.1395(11) . ?
Se5 Cu1 2.5592(6) . ?
Se5 Cu2 2.4200(6) . ?
Se5 P4 2.1581(11) . ?
Cu1 Cu2 2.7291(6) . ?
Cu1 N1 2.113(3) . ?
Cu1 Se1 2.4360(6) . ?
Cu1 Se2 2.285(8) . ?
Cu2 N2 2.094(3) . ?
P1 C1 1.810(4) . ?
P1 C7 1.807(4) . ?
P1 C13 1.836(4) . ?
P1 Se1 2.1259(11) . ?
P1 Se2 2.585(9) . ?
P2 C17 1.831(3) . ?
P2 C18 1.795(4) . ?
P2 C24 1.801(4) . ?
P3 C30 1.817(4) . ?
P3 C36 1.814(4) . ?
P3 C42 1.838(3) . ?
P4 C46 1.853(4) . ?
P4 C47 1.800(4) . ?
P4 C53 1.802(4) . ?
N1 C13 1.350(4) . ?
N1 C17 1.348(4) . ?
N2 C42 1.343(4) . ?
N2 C46 1.344(4) . ?
C1 C2 1.387(6) . ?
C1 C6 1.401(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.403(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.360(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(6) . ?
C7 C12 1.394(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.400(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.365(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(5) . ?
C18 C19 1.390(5) . ?
C18 C23 1.392(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(5) . ?
C24 C29 1.381(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(5) . ?
C30 C35 1.387(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(5) . ?
C36 C41 1.398(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.373(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.361(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.399(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(5) . ?
C47 C48 1.395(6) . ?
C47 C52 1.386(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.394(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.369(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.379(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.397(6) . ?
C53 C58 1.386(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.366(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.378(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.387(6) . ?
C58 H58 0.9500 . ?
Cl1 C59 1.750(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 Cl3 1.679(7) . ?
C59 Cl2 1.851(9) . ?
F1 B1 1.379(5) . ?
F2 B1 1.389(5) . ?
F3 B1 1.404(6) . ?
F4 B1 1.385(5) . ?
F5 B2 1.387(6) . ?
B2 F7 1.354(9) . ?
B2 F9 1.455(11) . ?
B2 F11 1.272(9) . ?
B2 F6 1.416(9) . ?
B2 F8 1.161(9) . ?
B2 F10 1.395(13) . ?
F7 F6 1.400(19) . ?
F7 F8 1.342(18) . ?
F9 F8 1.127(19) . ?
F9 F10 1.29(3) . ?
F11 F6 1.435(13) . ?
F11 F10 1.007(19) . ?

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 Se3 Cu2 66.813(17) . . ?
P2 Se3 Cu1 89.88(3) . . ?
P2 Se3 Cu2 119.95(3) . . ?
P3 Se4 Cu2 86.28(3) . . ?
Cu2 Se5 Cu1 66.407(17) . . ?
P4 Se5 Cu1 120.72(3) . . ?
P4 Se5 Cu2 91.11(3) . . ?
Se3 Cu1 Se5 112.32(2) . . ?
Se3 Cu1 Cu2 58.844(16) . . ?
Se3 Cu1 Se1 137.09(3) . . ?
Se5 Cu1 Cu2 54.351(15) . . ?
N1 Cu1 Se3 93.63(8) . . ?
N1 Cu1 Se5 130.04(8) . . ?
N1 Cu1 Cu2 138.08(8) . . ?
N1 Cu1 Se1 94.62(8) . . ?
N1 Cu1 Se2 95.8(2) . . ?
Se1 Cu1 Se5 93.69(2) . . ?
Se1 Cu1 Cu2 127.23(2) . . ?
Se2 Cu1 Se3 118.7(2) . . ?
Se2 Cu1 Se5 106.5(2) . . ?
Se2 Cu1 Cu2 124.4(2) . . ?
Se3 Cu2 Cu1 54.343(15) . . ?
Se4 Cu2 Se3 97.40(2) . . ?
Se4 Cu2 Cu1 132.80(2) . . ?
Se5 Cu2 Se3 112.71(2) . . ?
Se5 Cu2 Se4 137.49(2) . . ?
Se5 Cu2 Cu1 59.242(16) . . ?
N2 Cu2 Se3 122.00(8) . . ?
N2 Cu2 Se4 92.86(8) . . ?
N2 Cu2 Se5 95.51(8) . . ?
N2 Cu2 Cu1 133.43(8) . . ?
C1 P1 C13 103.58(18) . . ?
C1 P1 Se1 114.54(15) . . ?
C1 P1 Se2 126.6(2) . . ?
C7 P1 C1 110.63(18) . . ?
C7 P1 C13 104.81(17) . . ?
C7 P1 Se1 112.04(14) . . ?
C7 P1 Se2 110.7(2) . . ?
C13 P1 Se1 110.47(12) . . ?
C13 P1 Se2 97.0(2) . . ?
C17 P2 Se3 109.44(12) . . ?
C18 P2 Se3 109.30(12) . . ?
C18 P2 C17 107.04(16) . . ?
C18 P2 C24 107.96(16) . . ?
C24 P2 Se3 115.63(12) . . ?
C24 P2 C17 107.13(16) . . ?
C30 P3 Se4 115.83(13) . . ?
C30 P3 C42 105.36(16) . . ?
C36 P3 Se4 111.50(13) . . ?
C36 P3 C30 107.22(17) . . ?
C36 P3 C42 107.55(16) . . ?
C42 P3 Se4 108.93(12) . . ?
C46 P4 Se5 111.66(12) . . ?
C47 P4 Se5 110.82(13) . . ?
C47 P4 C46 104.89(17) . . ?
C47 P4 C53 107.91(18) . . ?
C53 P4 Se5 113.48(13) . . ?
C53 P4 C46 107.65(17) . . ?
C13 N1 Cu1 119.2(2) . . ?
C17 N1 Cu1 122.1(2) . . ?
C17 N1 C13 118.0(3) . . ?
C42 N2 Cu2 119.4(2) . . ?
C42 N2 C46 118.1(3) . . ?
C46 N2 Cu2 122.5(2) . . ?
C2 C1 P1 120.5(4) . . ?
C2 C1 C6 120.0(4) . . ?
C6 C1 P1 119.4(3) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.9(5) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.6(5) . . ?
C5 C6 H6 120.2 . . ?
C8 C7 P1 121.9(3) . . ?
C8 C7 C12 120.6(4) . . ?
C12 C7 P1 117.5(3) . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.5(4) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
N1 C13 P1 114.2(3) . . ?
N1 C13 C14 122.7(3) . . ?
C14 C13 P1 123.1(3) . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.9(3) . . ?
C17 C16 H16 120.6 . . ?
N1 C17 P2 114.5(2) . . ?
N1 C17 C16 122.9(3) . . ?
C16 C17 P2 122.5(3) . . ?
C19 C18 P2 118.3(3) . . ?
C19 C18 C23 120.2(3) . . ?
C23 C18 P2 121.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 C22 119.3(4) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 P2 120.4(3) . . ?
C29 C24 P2 119.3(3) . . ?
C29 C24 C25 120.2(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 119.8(4) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 P3 119.6(3) . . ?
C31 C30 C35 120.7(4) . . ?
C35 C30 P3 119.7(3) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.1(4) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(4) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 C34 119.6(4) . . ?
C30 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C37 C36 P3 120.8(3) . . ?
C37 C36 C41 120.4(3) . . ?
C41 C36 P3 118.6(3) . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.5(4) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 120.9(4) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.5(4) . . ?
C41 C40 H40 119.7 . . ?
C36 C41 C40 118.7(4) . . ?
C36 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
N2 C42 P3 114.4(3) . . ?
N2 C42 C43 122.4(3) . . ?
C43 C42 P3 123.2(3) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 C42 118.5(3) . . ?
C44 C43 H43 120.8 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.2(4) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.9(3) . . ?
C46 C45 H45 120.6 . . ?
N2 C46 P4 115.7(3) . . ?
N2 C46 C45 122.7(3) . . ?
C45 C46 P4 121.6(3) . . ?
C48 C47 P4 119.0(3) . . ?
C52 C47 P4 120.6(3) . . ?
C52 C47 C48 120.3(4) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.2(4) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.8(5) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.2 . . ?
C49 C50 C51 121.5(4) . . ?
C51 C50 H50 119.2 . . ?
C50 C51 H51 120.4 . . ?
C50 C51 C52 119.3(4) . . ?
C52 C51 H51 120.4 . . ?
C47 C52 C51 119.9(4) . . ?
C47 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 P4 120.1(3) . . ?
C58 C53 P4 120.5(3) . . ?
C58 C53 C54 119.4(4) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.5(4) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.5(4) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.5(4) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.9(4) . . ?
C58 C57 H57 120.1 . . ?
C53 C58 C57 120.2(4) . . ?
C53 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
P1 Se1 Cu1 86.86(3) . . ?
Cu1 Se2 P1 80.2(3) . . ?
Cl1 C59 H59A 108.4 . . ?
Cl1 C59 H59B 108.4 . . ?
Cl1 C59 Cl2 110.3(3) . . ?
H59A C59 H59B 107.5 . . ?
Cl3 C59 Cl1 115.5(3) . . ?
Cl3 C59 H59A 108.4 . . ?
Cl3 C59 H59B 108.4 . . ?
F1 B1 F2 109.7(4) . . ?
F1 B1 F3 110.3(4) . . ?
F1 B1 F4 110.8(4) . . ?
F2 B1 F3 107.8(4) . . ?
F4 B1 F2 110.1(4) . . ?
F4 B1 F3 108.1(4) . . ?
F5 B2 F9 108.3(6) . . ?
F5 B2 F6 110.4(6) . . ?
F5 B2 F10 110.8(6) . . ?
F7 B2 F5 111.3(5) . . ?
F7 B2 F9 111.3(10) . . ?
F7 B2 F6 60.7(9) . . ?
F7 B2 F10 137.9(7) . . ?
F11 B2 F5 106.7(6) . . ?
F11 B2 F7 120.8(11) . . ?
F11 B2 F9 97.3(7) . . ?
F11 B2 F6 64.3(7) . . ?
F11 B2 F10 44.1(10) . . ?
F6 B2 F9 140.5(6) . . ?
F8 B2 F5 112.9(8) . . ?
F8 B2 F7 64.0(10) . . ?
F8 B2 F9 49.5(10) . . ?
F8 B2 F11 134.4(11) . . ?
F8 B2 F6 118.5(9) . . ?
F8 B2 F10 99.2(13) . . ?
F10 B2 F9 53.8(10) . . ?
F10 B2 F6 103.9(11) . . ?
B2 F7 F6 61.9(7) . . ?
F8 F7 B2 51.0(5) . . ?
F8 F7 F6 108.0(8) . . ?
F8 F9 B2 51.6(6) . . ?
F8 F9 F10 107.5(11) . . ?
F10 F9 B2 60.7(7) . . ?
B2 F11 F6 62.7(6) . . ?
F10 F11 B2 74.4(12) . . ?
F10 F11 F6 129.3(15) . . ?
B2 F6 F11 53.0(4) . . ?
F7 F6 B2 57.4(6) . . ?
F7 F6 F11 107.3(8) . . ?
B2 F8 F7 65.0(8) . . ?
F9 F8 B2 79.0(10) . . ?
F9 F8 F7 139.7(13) . . ?
F9 F10 B2 65.5(10) . . ?
F11 F10 B2 61.5(8) . . ?
F11 F10 F9 126.0(15) . . ?

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
Se3 P2 C17 N1 -28.2(3) . . . . ?
Se3 P2 C17 C16 148.1(3) . . . . ?
Se3 P2 C18 C19 -54.5(3) . . . . ?
Se3 P2 C18 C23 119.1(3) . . . . ?
Se3 P2 C24 C25 167.1(3) . . . . ?
Se3 P2 C24 C29 -17.2(3) . . . . ?
Se4 P3 C30 C31 22.8(3) . . . . ?
Se4 P3 C30 C35 -158.0(3) . . . . ?
Se4 P3 C36 C37 -127.3(3) . . . . ?
Se4 P3 C36 C41 47.4(3) . . . . ?
Se4 P3 C42 N2 29.6(3) . . . . ?
Se4 P3 C42 C43 -150.4(3) . . . . ?
Se5 P4 C46 N2 -13.2(3) . . . . ?
Se5 P4 C46 C45 165.4(3) . . . . ?
Se5 P4 C47 C48 -78.6(3) . . . . ?
Se5 P4 C47 C52 97.5(3) . . . . ?
Se5 P4 C53 C54 -175.9(3) . . . . ?
Se5 P4 C53 C58 3.3(3) . . . . ?
Cu1 N1 C13 P1 -7.5(3) . . . . ?
Cu1 N1 C13 C14 170.4(3) . . . . ?
Cu1 N1 C17 P2 6.5(4) . . . . ?
Cu1 N1 C17 C16 -169.9(3) . . . . ?
Cu2 N2 C42 P3 2.6(3) . . . . ?
Cu2 N2 C42 C43 -177.4(3) . . . . ?
Cu2 N2 C46 P4 -1.3(4) . . . . ?
Cu2 N2 C46 C45 -179.8(3) . . . . ?
P1 C1 C2 C3 -174.7(3) . . . . ?
P1 C1 C6 C5 175.0(3) . . . . ?
P1 C7 C8 C9 -178.0(3) . . . . ?
P1 C7 C12 C11 177.5(4) . . . . ?
P1 C13 C14 C15 177.8(3) . . . . ?
P2 C18 C19 C20 173.8(3) . . . . ?
P2 C18 C23 C22 -173.1(3) . . . . ?
P2 C24 C25 C26 177.2(3) . . . . ?
P2 C24 C29 C28 -177.1(3) . . . . ?
P3 C30 C31 C32 179.9(3) . . . . ?
P3 C30 C35 C34 179.9(3) . . . . ?
P3 C36 C37 C38 172.9(3) . . . . ?
P3 C36 C41 C40 -173.6(3) . . . . ?
P3 C42 C43 C44 177.2(3) . . . . ?
P4 C47 C48 C49 176.6(3) . . . . ?
P4 C47 C52 C51 -175.8(3) . . . . ?
P4 C53 C54 C55 179.3(3) . . . . ?
P4 C53 C58 C57 -178.6(3) . . . . ?
N1 C13 C14 C15 0.0(6) . . . . ?
N2 C42 C43 C44 -2.8(5) . . . . ?
C1 P1 C7 C8 -1.4(4) . . . . ?
C1 P1 C7 C12 -179.1(3) . . . . ?
C1 P1 C13 N1 -88.9(3) . . . . ?
C1 P1 C13 C14 93.1(3) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C2 C1 C6 C5 -1.4(6) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C4 C5 C6 C1 0.4(7) . . . . ?
C6 C1 C2 C3 1.7(6) . . . . ?
C7 P1 C1 C2 -114.5(3) . . . . ?
C7 P1 C1 C6 69.1(4) . . . . ?
C7 P1 C13 N1 155.0(3) . . . . ?
C7 P1 C13 C14 -22.9(4) . . . . ?
C7 C8 C9 C10 0.7(6) . . . . ?
C8 C7 C12 C11 -0.2(7) . . . . ?
C8 C9 C10 C11 -0.4(7) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
C10 C11 C12 C7 0.5(8) . . . . ?
C12 C7 C8 C9 -0.4(6) . . . . ?
C13 P1 C1 C2 133.7(3) . . . . ?
C13 P1 C1 C6 -42.7(4) . . . . ?
C13 P1 C7 C8 109.6(3) . . . . ?
C13 P1 C7 C12 -68.0(4) . . . . ?
C13 N1 C17 P2 176.2(3) . . . . ?
C13 N1 C17 C16 -0.1(5) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C14 C15 C16 C17 0.8(6) . . . . ?
C15 C16 C17 P2 -176.5(3) . . . . ?
C15 C16 C17 N1 -0.5(6) . . . . ?
C17 P2 C18 C19 64.0(3) . . . . ?
C17 P2 C18 C23 -122.4(3) . . . . ?
C17 P2 C24 C25 44.8(3) . . . . ?
C17 P2 C24 C29 -139.5(3) . . . . ?
C17 N1 C13 P1 -177.6(3) . . . . ?
C17 N1 C13 C14 0.3(5) . . . . ?
C18 P2 C17 N1 -146.6(3) . . . . ?
C18 P2 C17 C16 29.8(4) . . . . ?
C18 P2 C24 C25 -70.2(3) . . . . ?
C18 P2 C24 C29 105.5(3) . . . . ?
C18 C19 C20 C21 -1.0(6) . . . . ?
C19 C18 C23 C22 0.4(6) . . . . ?
C19 C20 C21 C22 1.3(6) . . . . ?
C20 C21 C22 C23 -0.8(7) . . . . ?
C21 C22 C23 C18 0.0(6) . . . . ?
C23 C18 C19 C20 0.1(6) . . . . ?
C24 P2 C17 N1 97.8(3) . . . . ?
C24 P2 C17 C16 -85.8(3) . . . . ?
C24 P2 C18 C19 179.0(3) . . . . ?
C24 P2 C18 C23 -7.4(4) . . . . ?
C24 C25 C26 C27 -0.3(6) . . . . ?
C25 C24 C29 C28 -1.4(5) . . . . ?
C25 C26 C27 C28 -1.1(6) . . . . ?
C26 C27 C28 C29 1.3(6) . . . . ?
C27 C28 C29 C24 0.0(6) . . . . ?
C29 C24 C25 C26 1.6(6) . . . . ?
C30 P3 C36 C37 0.5(4) . . . . ?
C30 P3 C36 C41 175.2(3) . . . . ?
C30 P3 C42 N2 -95.3(3) . . . . ?
C30 P3 C42 C43 84.7(3) . . . . ?
C30 C31 C32 C33 -0.1(6) . . . . ?
C31 C30 C35 C34 -0.9(6) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C33 C34 C35 C30 0.5(6) . . . . ?
C35 C30 C31 C32 0.7(6) . . . . ?
C36 P3 C30 C31 -102.4(3) . . . . ?
C36 P3 C30 C35 76.8(3) . . . . ?
C36 P3 C42 N2 150.6(3) . . . . ?
C36 P3 C42 C43 -29.4(4) . . . . ?
C36 C37 C38 C39 0.2(6) . . . . ?
C37 C36 C41 C40 1.1(6) . . . . ?
C37 C38 C39 C40 1.7(7) . . . . ?
C38 C39 C40 C41 -2.3(7) . . . . ?
C39 C40 C41 C36 0.8(6) . . . . ?
C41 C36 C37 C38 -1.6(6) . . . . ?
C42 P3 C30 C31 143.2(3) . . . . ?
C42 P3 C30 C35 -37.6(3) . . . . ?
C42 P3 C36 C37 113.4(3) . . . . ?
C42 P3 C36 C41 -72.0(3) . . . . ?
C42 N2 C46 P4 177.5(2) . . . . ?
C42 N2 C46 C45 -1.0(5) . . . . ?
C42 C43 C44 C45 -0.9(5) . . . . ?
C43 C44 C45 C46 3.5(5) . . . . ?
C44 C45 C46 P4 179.0(3) . . . . ?
C44 C45 C46 N2 -2.6(6) . . . . ?
C46 P4 C47 C48 42.0(4) . . . . ?
C46 P4 C47 C52 -141.9(3) . . . . ?
C46 P4 C53 C54 60.0(3) . . . . ?
C46 P4 C53 C58 -120.8(3) . . . . ?
C46 N2 C42 P3 -176.2(3) . . . . ?
C46 N2 C42 C43 3.8(5) . . . . ?
C47 P4 C46 N2 -133.2(3) . . . . ?
C47 P4 C46 C45 45.3(3) . . . . ?
C47 P4 C53 C54 -52.7(3) . . . . ?
C47 P4 C53 C58 126.5(3) . . . . ?
C47 C48 C49 C50 -0.2(7) . . . . ?
C48 C47 C52 C51 0.2(6) . . . . ?
C48 C49 C50 C51 -0.8(8) . . . . ?
C49 C50 C51 C52 1.5(8) . . . . ?
C50 C51 C52 C47 -1.2(7) . . . . ?
C52 C47 C48 C49 0.5(6) . . . . ?
C53 P4 C46 N2 112.0(3) . . . . ?
C53 P4 C46 C45 -69.4(3) . . . . ?
C53 P4 C47 C48 156.6(3) . . . . ?
C53 P4 C47 C52 -27.3(4) . . . . ?
C53 C54 C55 C56 -0.6(6) . . . . ?
C54 C53 C58 C57 0.7(6) . . . . ?
C54 C55 C56 C57 0.4(7) . . . . ?
C55 C56 C57 C58 0.3(7) . . . . ?
C56 C57 C58 C53 -0.8(6) . . . . ?
C58 C53 C54 C55 0.0(6) . . . . ?
Se1 P1 C1 C2 13.3(4) . . . . ?
Se1 P1 C1 C6 -163.1(3) . . . . ?
Se1 P1 C7 C8 -130.5(3) . . . . ?
Se1 P1 C7 C12 51.8(4) . . . . ?
Se1 P1 C13 N1 34.2(3) . . . . ?
Se1 P1 C13 C14 -143.8(3) . . . . ?
Se2 P1 C1 C2 24.1(4) . . . . ?
Se2 P1 C1 C6 -152.3(4) . . . . ?
Se2 P1 C7 C8 -146.8(4) . . . . ?
Se2 P1 C7 C12 35.5(4) . . . . ?
Se2 P1 C13 N1 41.4(3) . . . . ?
Se2 P1 C13 C14 -136.6(4) . . . . ?
F5 B2 F7 F6 -102.1(7) . . . . ?
F5 B2 F7 F8 105.9(10) . . . . ?
F5 B2 F9 F8 -104.8(10) . . . . ?
F5 B2 F9 F10 102.8(8) . . . . ?
F5 B2 F11 F6 105.0(6) . . . . ?
F5 B2 F11 F10 -103.0(9) . . . . ?
F5 B2 F6 F7 103.6(6) . . . . ?
F5 B2 F6 F11 -99.2(6) . . . . ?
F5 B2 F8 F7 -103.4(7) . . . . ?
F5 B2 F8 F9 95.0(10) . . . . ?
F5 B2 F10 F9 -97.9(8) . . . . ?
F5 B2 F10 F11 92.7(10) . . . . ?
B2 F7 F6 F11 -18.9(6) . . . . ?
B2 F7 F8 F9 28.7(16) . . . . ?
B2 F9 F8 F7 -26.3(15) . . . . ?
B2 F9 F10 F11 11.6(12) . . . . ?
B2 F11 F6 F7 20.0(6) . . . . ?
B2 F11 F10 F9 -12.0(13) . . . . ?
F7 B2 F9 F8 17.8(12) . . . . ?
F7 B2 F9 F10 -134.6(10) . . . . ?
F7 B2 F11 F6 -23.2(9) . . . . ?
F7 B2 F11 F10 128.8(12) . . . . ?
F7 B2 F6 F11 157.2(7) . . . . ?
F7 B2 F8 F9 -161.6(12) . . . . ?
F7 B2 F10 F9 82(2) . . . . ?
F7 B2 F10 F11 -87(2) . . . . ?
F9 B2 F7 F6 137.0(8) . . . . ?
F9 B2 F7 F8 -14.9(11) . . . . ?
F9 B2 F11 F6 -143.3(7) . . . . ?
F9 B2 F11 F10 8.6(9) . . . . ?
F9 B2 F6 F7 -88.5(14) . . . . ?
F9 B2 F6 F11 68.7(12) . . . . ?
F9 B2 F8 F7 161.6(12) . . . . ?
F9 B2 F10 F11 -169.4(12) . . . . ?
F11 B2 F7 F6 24.0(9) . . . . ?
F11 B2 F7 F8 -128.0(12) . . . . ?
F11 B2 F9 F8 144.9(10) . . . . ?
F11 B2 F9 F10 -7.4(8) . . . . ?
F11 B2 F6 F7 -157.2(7) . . . . ?
F11 B2 F8 F7 108.6(16) . . . . ?
F11 B2 F8 F9 -53.0(14) . . . . ?
F11 B2 F10 F9 169.4(12) . . . . ?
F6 B2 F7 F8 -152.0(10) . . . . ?
F6 B2 F9 F8 87.1(14) . . . . ?
F6 B2 F9 F10 -65.2(14) . . . . ?
F6 B2 F11 F10 152.0(10) . . . . ?
F6 B2 F8 F7 27.8(12) . . . . ?
F6 B2 F8 F9 -133.8(9) . . . . ?
F6 B2 F10 F9 143.5(8) . . . . ?
F6 B2 F10 F11 -25.8(10) . . . . ?
F6 F7 F8 B2 -25.8(9) . . . . ?
F6 F7 F8 F9 3(2) . . . . ?
F6 F11 F10 B2 32.6(11) . . . . ?
F6 F11 F10 F9 21(2) . . . . ?
F8 B2 F7 F6 152.0(10) . . . . ?
F8 B2 F9 F10 -152.3(12) . . . . ?
F8 B2 F11 F6 -105.6(14) . . . . ?
F8 B2 F11 F10 46.4(17) . . . . ?
F8 B2 F6 F7 -28.7(12) . . . . ?
F8 B2 F6 F11 128.5(13) . . . . ?
F8 B2 F10 F9 21.0(9) . . . . ?
F8 B2 F10 F11 -148.4(10) . . . . ?
F8 F7 F6 B2 22.6(7) . . . . ?
F8 F7 F6 F11 3.7(10) . . . . ?
F8 F9 F10 B2 -22.4(10) . . . . ?
F8 F9 F10 F11 -11(2) . . . . ?
F10 B2 F7 F6 78(2) . . . . ?
F10 B2 F7 F8 -74(2) . . . . ?
F10 B2 F9 F8 152.3(12) . . . . ?
F10 B2 F11 F6 -152.0(10) . . . . ?
F10 B2 F6 F7 -137.5(10) . . . . ?
F10 B2 F6 F11 19.7(8) . . . . ?
F10 B2 F8 F7 139.2(10) . . . . ?
F10 B2 F8 F9 -22.3(11) . . . . ?
F10 F9 F8 B2 25.1(11) . . . . ?
F10 F9 F8 F7 -1(2) . . . . ?
F10 F11 F6 B2 -35.8(13) . . . . ?
F10 F11 F6 F7 -15.7(16) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.604
_oxdiff_exptl_absorpt_empirical_full_min 0.662
####################################################################### 
# 
# 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_sjp-bd-211
_database_code_depnum_ccdc_archive 'CCDC 2257376'
loop_
_audit_author_name
_audit_author_address
'SUBHRA JYOTI PANDA'
;National Institute of Science Education and Research, Bhubaneswar
India
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_sjp-bd-211          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         27 Note
RESPONSE: Few reflections are omitted due to beamstop.
;
# Added during the CSD deposition process: Wednesday 19 April 2023 08:20 AM
# end Validation Reply Form

_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H46 Cu2 N2 P4 S4, 2(B F4), 0.34(H2 O)'
_chemical_formula_sum            'C58 H46.68 B2 Cu2 F8 N2 O0.34 P4 S4'
_chemical_formula_weight         1329.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C236 H198 B8 Cl8 Cu8 F40 N8 O4 P16 S16 '
_chemical_oxdiff_usercomment     'DARK ORANGE BLOCK'
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   26.6320(8)
_cell_length_b                   13.0574(4)
_cell_length_c                   17.0639(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.917(2)
_cell_angle_gamma                90
_cell_volume                     5902.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22284
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.3540
_cell_measurement_theta_min      3.6260
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2702
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow vapour diffusion'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63264
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.569
_diffrn_reflns_theta_min         3.365
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9964
_diffrn_measured_fraction_theta_max 0.8027
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  11.00   0.50    3.50    --    3.51 -89.00-119.00   54
  2  ω    -30.00  23.00   0.50    3.50    --   -4.14 -89.00-119.00  106
  3  ω    -15.00  31.00   0.50    3.50    --    3.51 -99.00  30.00   92
  4  ω    -67.00  -3.00   0.50    3.50    --   -4.14 -37.00  30.00  128
  5  ω    -18.00  21.00   0.50    3.50    --   -4.14  77.00 120.00   78
  6  ω    -15.00  16.00   0.50    3.50    --   -4.14 -99.00 -30.00   62
  7  ω    -14.00  19.00   0.50    3.50    --   -4.14  77.00-150.00   66
  8  ω    -22.00   4.00   0.50    3.50    --   -4.14  77.00   0.00   52
  9  ω     -6.00  25.00   0.50    3.50    --   -4.14 -99.00  90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0241975000
_diffrn_orient_matrix_UB_12      -0.0231876000
_diffrn_orient_matrix_UB_13      0.0049607000
_diffrn_orient_matrix_UB_21      0.0104810000
_diffrn_orient_matrix_UB_22      0.0435537000
_diffrn_orient_matrix_UB_23      -0.0170665000
_diffrn_orient_matrix_UB_31      0.0046131000
_diffrn_orient_matrix_UB_32      0.0227165000
_diffrn_orient_matrix_UB_33      0.0378355000
_diffrn_oxdiff_digest_frames     
;
01ac92a0e07a65e65c6046f66947cbdfcc007003094
;
_diffrn_oxdiff_digest_hkl        
;
01fbc0ae48d81f759c248828b9a9bf0ccb7320
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10694
_reflns_number_total             14558
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         14558
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.036
_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)+(0.0551P)²+10.8289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1393
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: F7(0.5) F11(0.5) F9(0.5) F5(0.5) F10(0.5) F4(0.5) F12(0.5) F8(0.5)
 O1(0.34) H1A(0.34) H1B(0.34)
3.a Free rotating group:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C45(H45), C31(H31), C14(H14), C43(H43), C16(H16), C35(H35),
 C25(H25), C38(H38), C28(H28), C44(H44), C48(H48), C33(H33), C26(H26), C37(H37),
  C15(H15), C58(H58), C32(H32), C34(H34), C6(H6), C23(H23), C11(H11), C12(H12),
 C27(H27), C22(H22), C39(H39), C2(H2), C52(H52), C5(H5), C3(H3), C49(H49),
 C57(H57), C21(H21), C10(H10), C4(H4), C19(H19), C51(H51), C50(H50), C8(H8),
 C41(H41), C54(H54), C40(H40), C9(H9), C56(H56), C20(H20), C55(H55)
;
_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
Cu1 Cu 0.19887(2) 0.34741(3) 0.21677(2) 0.02438(10) Uani 1 1 d . . . . .
Cu2 Cu 0.29601(2) 0.36768(3) 0.24365(2) 0.02907(11) Uani 1 1 d . . . . .
S1 S 0.24724(3) 0.21587(6) 0.27794(4) 0.02331(16) Uani 1 1 d . . . . .
S3 S 0.24346(3) 0.50780(6) 0.21096(5) 0.02631(17) Uani 1 1 d . . . . .
S4 S 0.14559(3) 0.36696(6) 0.10182(4) 0.02497(16) Uani 1 1 d . . . . .
P2 P 0.21196(3) 0.22287(6) 0.37612(4) 0.02365(17) Uani 1 1 d . . . . .
P3 P 0.26787(3) 0.59055(6) 0.30612(5) 0.02503(17) Uani 1 1 d . . . . .
P1 P 0.08915(3) 0.41302(7) 0.16027(5) 0.02772(18) Uani 1 1 d . . . . .
P4 P 0.41080(3) 0.31148(7) 0.28199(5) 0.03108(19) Uani 1 1 d . . . . .
S2 S 0.36015(3) 0.28077(8) 0.19164(5) 0.0357(2) Uani 1 1 d . . . . .
N1 N 0.14007(10) 0.3209(2) 0.28449(14) 0.0231(5) Uani 1 1 d . . . . .
N2 N 0.34619(10) 0.4602(2) 0.31459(15) 0.0264(6) Uani 1 1 d . . . . .
F6 F 0.39175(15) 0.8697(2) 0.60768(17) 0.0841(11) Uani 1 1 d . . . . .
C30 C 0.22747(13) 0.5859(2) 0.38469(19) 0.0278(7) Uani 1 1 d . . . . .
C42 C 0.33213(12) 0.5502(3) 0.34271(18) 0.0277(7) Uani 1 1 d . . . . .
C29 C 0.22023(14) 0.3367(3) 0.51509(19) 0.0310(7) Uani 1 1 d . . . . .
H29 H 0.185082 0.325497 0.516474 0.037 Uiso 1 1 calc R U . . .
C24 C 0.24437(13) 0.3020(2) 0.45112(18) 0.0284(7) Uani 1 1 d . . . . .
C13 C 0.09317(12) 0.3513(3) 0.25759(18) 0.0279(7) Uani 1 1 d . . . . .
F3 F 0.08769(17) 0.1244(2) 0.2155(2) 0.0984(12) Uani 1 1 d . . . . .
C46 C 0.39458(13) 0.4310(3) 0.32958(19) 0.0309(7) Uani 1 1 d . . . . .
C17 C 0.14718(12) 0.2700(3) 0.35264(18) 0.0260(6) Uani 1 1 d . . . . .
C36 C 0.27592(13) 0.7226(2) 0.27951(19) 0.0291(7) Uani 1 1 d . . . . .
C45 C 0.42958(14) 0.4894(3) 0.3764(2) 0.0390(9) Uani 1 1 d . . . . .
H45 H 0.463498 0.466784 0.387248 0.047 Uiso 1 1 calc R U . . .
C31 C 0.24504(15) 0.6128(3) 0.4613(2) 0.0351(8) Uani 1 1 d . . . . .
H31 H 0.279539 0.629993 0.474434 0.042 Uiso 1 1 calc R U . . .
C14 C 0.05223(14) 0.3355(3) 0.3001(2) 0.0380(8) Uani 1 1 d . . . . .
H14 H 0.019441 0.357965 0.280175 0.046 Uiso 1 1 calc R U . . .
C43 C 0.36479(14) 0.6131(3) 0.3892(2) 0.0346(8) Uani 1 1 d . . . . .
H43 H 0.353647 0.676593 0.408433 0.042 Uiso 1 1 calc R U . . .
C47 C 0.47218(13) 0.3319(3) 0.2500(2) 0.0363(8) Uani 1 1 d . . . . .
C16 C 0.10800(14) 0.2508(3) 0.3985(2) 0.0368(8) Uani 1 1 d . . . . .
H16 H 0.113839 0.214351 0.446733 0.044 Uiso 1 1 calc R U . . .
C35 C 0.17690(14) 0.5614(3) 0.3659(2) 0.0353(8) Uani 1 1 d . . . . .
H35 H 0.164845 0.543875 0.313303 0.042 Uiso 1 1 calc R U . . .
C25 C 0.29623(13) 0.3186(3) 0.4497(2) 0.0339(8) Uani 1 1 d . . . . .
H25 H 0.312870 0.294311 0.406743 0.041 Uiso 1 1 calc R U . . .
C38 C 0.30963(15) 0.8472(3) 0.1972(2) 0.0400(9) Uani 1 1 d . . . . .
H38 H 0.327070 0.862739 0.152811 0.048 Uiso 1 1 calc R U . . .
C28 C 0.24787(16) 0.3874(3) 0.5764(2) 0.0389(9) Uani 1 1 d . . . . .
H28 H 0.231682 0.410614 0.620171 0.047 Uiso 1 1 calc R U . . .
C44 C 0.41416(14) 0.5807(3) 0.4069(2) 0.0411(9) Uani 1 1 d . . . . .
H44 H 0.437289 0.621099 0.439887 0.049 Uiso 1 1 calc R U . . .
C1 C 0.09102(15) 0.5499(3) 0.1821(2) 0.0383(8) Uani 1 1 d . . . . .
C48 C 0.47717(15) 0.4153(4) 0.2005(2) 0.0460(10) Uani 1 1 d . . . . .
H48 H 0.449854 0.461517 0.189026 0.055 Uiso 1 1 calc R U . . .
C33 C 0.16128(15) 0.5886(3) 0.4998(2) 0.0382(8) Uani 1 1 d . . . . .
H33 H 0.138779 0.589058 0.539513 0.046 Uiso 1 1 calc R U . . .
C26 C 0.32305(15) 0.3702(3) 0.5107(2) 0.0421(9) Uani 1 1 d . . . . .
H26 H 0.358109 0.382478 0.509408 0.051 Uiso 1 1 calc R U . . .
C37 C 0.30061(15) 0.7461(3) 0.2153(2) 0.0378(8) Uani 1 1 d . . . . .
H37 H 0.311550 0.692792 0.183167 0.045 Uiso 1 1 calc R U . . .
C18 C 0.20664(16) 0.0976(3) 0.4178(2) 0.0383(9) Uani 1 1 d . . . . .
C15 C 0.06012(14) 0.2864(3) 0.3720(2) 0.0430(9) Uani 1 1 d . . . . .
H15 H 0.032918 0.277050 0.403174 0.052 Uiso 1 1 calc R U . . .
C58 C 0.38018(16) 0.1390(3) 0.3583(3) 0.0447(9) Uani 1 1 d . . . . .
H58 H 0.356164 0.130064 0.313676 0.054 Uiso 1 1 calc R U . . .
C32 C 0.21143(15) 0.6142(3) 0.5185(2) 0.0372(8) Uani 1 1 d . . . . .
H32 H 0.223088 0.632912 0.571049 0.045 Uiso 1 1 calc R U . . .
C34 C 0.14392(15) 0.5626(3) 0.4238(2) 0.0409(9) Uani 1 1 d . . . . .
H34 H 0.109394 0.545408 0.410903 0.049 Uiso 1 1 calc R U . . .
C6 C 0.12650(16) 0.6105(3) 0.1527(2) 0.0411(9) Uani 1 1 d . . . . .
H6 H 0.148010 0.582134 0.117233 0.049 Uiso 1 1 calc R U . . .
C53 C 0.41457(15) 0.2183(3) 0.3603(2) 0.0411(9) Uani 1 1 d . . . . .
C7 C 0.02882(13) 0.3797(3) 0.1099(2) 0.0371(8) Uani 1 1 d . . . . .
C23 C 0.2408(2) 0.0659(3) 0.4790(2) 0.0528(12) Uani 1 1 d . . . . .
H23 H 0.265433 0.111589 0.503491 0.063 Uiso 1 1 calc R U . . .
C11 C -0.02321(16) 0.2497(4) 0.0450(2) 0.0525(11) Uani 1 1 d . . . . .
H11 H -0.028620 0.180184 0.030085 0.063 Uiso 1 1 calc R U . . .
F2 F 0.1221(3) -0.0159(4) 0.1723(3) 0.149(2) Uani 1 1 d . . . . .
C12 C 0.02208(15) 0.2802(3) 0.0879(2) 0.0421(9) Uani 1 1 d . . . . .
H12 H 0.047974 0.231384 0.101590 0.051 Uiso 1 1 calc R U . . .
C27 C 0.29896(16) 0.4043(3) 0.5742(2) 0.0415(9) Uani 1 1 d . . . . .
H27 H 0.317665 0.439500 0.616340 0.050 Uiso 1 1 calc R U . . .
C22 C 0.2381(3) -0.0378(4) 0.5045(3) 0.077(2) Uani 1 1 d . . . . .
H22 H 0.261775 -0.063198 0.545318 0.092 Uiso 1 1 calc R U . . .
C39 C 0.29401(17) 0.9241(3) 0.2416(2) 0.0450(10) Uani 1 1 d . . . . .
H39 H 0.298707 0.993392 0.227132 0.054 Uiso 1 1 calc R U . . .
C2 C 0.05850(19) 0.5903(4) 0.2335(3) 0.0555(12) Uani 1 1 d . . . . .
H2 H 0.033656 0.548665 0.253935 0.067 Uiso 1 1 calc R U . . .
C52 C 0.51170(16) 0.2640(4) 0.2686(3) 0.0535(11) Uani 1 1 d . . . . .
H52 H 0.507950 0.207823 0.302828 0.064 Uiso 1 1 calc R U . . .
F1 F 0.05553(17) -0.0262(3) 0.2388(5) 0.171(3) Uani 1 1 d . . . . .
C5 C 0.1315(2) 0.7133(3) 0.1739(3) 0.0608(13) Uani 1 1 d . . . . .
H5 H 0.156265 0.755046 0.153269 0.073 Uiso 1 1 calc R U . . .
C3 C 0.0637(2) 0.6943(4) 0.2539(3) 0.0647(14) Uani 1 1 d . . . . .
H3 H 0.041581 0.723749 0.288029 0.078 Uiso 1 1 calc R U . . .
C49 C 0.52242(18) 0.4305(5) 0.1678(3) 0.0620(13) Uani 1 1 d . . . . .
H49 H 0.526255 0.487323 0.134104 0.074 Uiso 1 1 calc R U . . .
C57 C 0.38087(19) 0.0723(3) 0.4219(3) 0.0573(12) Uani 1 1 d . . . . .
H57 H 0.357232 0.017666 0.420335 0.069 Uiso 1 1 calc R U . . .
C21 C 0.2010(3) -0.1003(4) 0.4696(4) 0.087(2) Uani 1 1 d . . . . .
H21 H 0.198536 -0.168424 0.488468 0.105 Uiso 1 1 calc R U . . .
C10 C -0.05914(17) 0.3214(4) 0.0252(3) 0.0616(14) Uani 1 1 d . . . . .
H10 H -0.089804 0.300957 -0.004020 0.074 Uiso 1 1 calc R U . . .
F7 F 0.4022(5) 0.7065(7) 0.5744(7) 0.099(4) Uani 0.5 1 d . . P A -1
C4 C 0.0998(3) 0.7536(4) 0.2258(3) 0.0747(17) Uani 1 1 d . . . . .
H4 H 0.103299 0.823129 0.241683 0.090 Uiso 1 1 calc R U . . .
C19 C 0.1701(2) 0.0309(3) 0.3832(3) 0.0618(13) Uani 1 1 d . . . . .
H19 H 0.146402 0.053657 0.341420 0.074 Uiso 1 1 calc R U . . .
C51 C 0.55716(17) 0.2797(4) 0.2359(4) 0.0681(16) Uani 1 1 d . . . . .
H51 H 0.584766 0.234527 0.248540 0.082 Uiso 1 1 calc R U . . .
C50 C 0.56194(19) 0.3617(5) 0.1849(3) 0.0697(16) Uani 1 1 d . . . . .
H50 H 0.592511 0.370667 0.161535 0.084 Uiso 1 1 calc R U . . .
F11 F 0.4329(3) 0.7905(9) 0.5245(6) 0.110(3) Uani 0.5 1 d . . P A 1
C8 C -0.00843(17) 0.4511(4) 0.0887(3) 0.0683(15) Uani 1 1 d . . . . .
H8 H -0.003504 0.520739 0.103793 0.082 Uiso 1 1 calc R U . . .
B2 B 0.3864(2) 0.8023(4) 0.5465(3) 0.0462(11) Uani 1 1 d . . . . .
F9 F 0.3355(2) 0.7850(7) 0.5315(4) 0.0690(18) Uani 0.5 1 d . . P A -1
C41 C 0.2615(3) 0.7999(4) 0.3251(4) 0.104(3) Uani 1 1 d . . . . .
H41 H 0.244364 0.784793 0.369850 0.125 Uiso 1 1 calc R U . . .
C54 C 0.4498(3) 0.2304(5) 0.4260(3) 0.086(2) Uani 1 1 d . . . . .
H54 H 0.474109 0.283686 0.427684 0.104 Uiso 1 1 calc R U . . .
C40 C 0.2716(3) 0.9013(4) 0.3069(4) 0.108(3) Uani 1 1 d . . . . .
H40 H 0.262717 0.954691 0.340669 0.130 Uiso 1 1 calc R U . . .
F5 F 0.0269(3) 0.0306(5) 0.1392(3) 0.081(2) Uani 0.5 1 d . . P B -1
C9 C -0.0527(2) 0.4216(4) 0.0457(4) 0.088(2) Uani 1 1 d . . . . .
H9 H -0.078392 0.470358 0.030700 0.106 Uiso 1 1 calc R U . . .
C56 C 0.4149(3) 0.0842(5) 0.4862(3) 0.0849(19) Uani 1 1 d . . . . .
H56 H 0.415246 0.037841 0.529127 0.102 Uiso 1 1 calc R U . . .
F10 F 0.3590(4) 0.8400(6) 0.4770(5) 0.093(2) Uani 0.5 1 d . . P A 1
C20 C 0.1685(3) -0.0690(4) 0.4103(4) 0.088(2) Uani 1 1 d . . . . .
H20 H 0.143938 -0.115226 0.386392 0.106 Uiso 1 1 calc R U . . .
C55 C 0.4487(4) 0.1636(6) 0.4888(4) 0.120(3) Uani 1 1 d . . . . .
H55 H 0.471816 0.172918 0.534500 0.143 Uiso 1 1 calc R U . . .
F4 F 0.0755(4) 0.0488(9) 0.0956(5) 0.163(5) Uani 0.5 1 d . . P B 1
B1 B 0.0805(5) 0.0316(5) 0.1840(6) 0.122(5) Uani 1 1 d . . . . .
F12 F 0.4088(4) 0.8219(6) 0.4841(4) 0.085(3) Uani 0.5 1 d . . P A -1
F8 F 0.3691(9) 0.7113(10) 0.5617(7) 0.183(10) Uani 0.5 1 d . . P A 1
O1 O -0.0276(4) -0.0181(8) 0.0309(6) 0.057(2) Uiso 0.34 1 d G . P . .
H1A H -0.021553 -0.021588 -0.018140 0.086 Uiso 0.34 1 d G U P . .
H1B H -0.023222 0.046230 0.043212 0.086 Uiso 0.34 1 d G U P . .


_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
Cu1 Cu2 2.5940(5) . ?
Cu1 S1 2.3284(8) . ?
Cu1 S3 2.4146(9) . ?
Cu1 S4 2.3135(8) . ?
Cu1 N1 2.069(2) . ?
Cu2 S1 2.4730(9) . ?
Cu2 S3 2.3359(9) . ?
Cu2 S2 2.3035(9) . ?
Cu2 N2 2.092(3) . ?
S1 P2 2.0055(10) . ?
S3 P3 2.0023(11) . ?
S4 P1 1.9812(11) . ?
P2 C24 1.796(3) . ?
P2 C17 1.837(3) . ?
P2 C18 1.795(3) . ?
P3 C30 1.805(3) . ?
P3 C42 1.837(3) . ?
P3 C36 1.802(3) . ?
P1 C13 1.839(3) . ?
P1 C1 1.826(4) . ?
P1 C7 1.796(4) . ?
P4 S2 1.9819(12) . ?
P4 C46 1.832(4) . ?
P4 C47 1.796(4) . ?
P4 C53 1.802(4) . ?
N1 C13 1.345(4) . ?
N1 C17 1.336(4) . ?
N2 C42 1.337(4) . ?
N2 C46 1.343(4) . ?
F6 B2 1.363(5) . ?
C30 C31 1.387(5) . ?
C30 C35 1.389(5) . ?
C42 C43 1.386(5) . ?
C29 H29 0.9500 . ?
C29 C24 1.398(5) . ?
C29 C28 1.384(5) . ?
C24 C25 1.401(5) . ?
C13 C14 1.386(5) . ?
F3 B1 1.332(8) . ?
C46 C45 1.391(5) . ?
C17 C16 1.390(4) . ?
C36 C37 1.369(5) . ?
C36 C41 1.353(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.380(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(5) . ?
C47 C48 1.393(6) . ?
C47 C52 1.387(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.388(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.388(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.383(5) . ?
C38 C39 1.350(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.383(6) . ?
C44 H44 0.9500 . ?
C1 C6 1.367(6) . ?
C1 C2 1.397(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.394(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.382(6) . ?
C33 C34 1.374(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(5) . ?
C37 H37 0.9500 . ?
C18 C23 1.377(6) . ?
C18 C19 1.391(6) . ?
C15 H15 0.9500 . ?
C58 H58 0.9500 . ?
C58 C53 1.381(6) . ?
C58 C57 1.390(6) . ?
C32 H32 0.9500 . ?
C34 H34 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.392(6) . ?
C53 C54 1.394(6) . ?
C7 C12 1.360(6) . ?
C7 C8 1.382(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.426(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.403(6) . ?
C11 C10 1.356(7) . ?
F2 B1 1.302(13) . ?
C12 H12 0.9500 . ?
C27 H27 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.370(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.350(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(7) . ?
C52 H52 0.9500 . ?
C52 C51 1.399(6) . ?
F1 B1 1.420(13) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.360(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.392(8) . ?
C57 H57 0.9500 . ?
C57 C56 1.358(8) . ?
C21 H21 0.9500 . ?
C21 C20 1.327(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.360(8) . ?
F7 F11 1.657(16) . ?
F7 B2 1.388(10) . ?
F7 F8 0.89(2) . ?
C4 H4 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.386(7) . ?
C51 H51 0.9500 . ?
C51 C50 1.394(8) . ?
C50 H50 0.9500 . ?
F11 B2 1.340(10) . ?
F11 F12 0.983(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(7) . ?
B2 F9 1.373(8) . ?
B2 F10 1.415(9) . ?
B2 F12 1.298(7) . ?
B2 F8 1.309(11) . ?
F9 F10 1.377(11) . ?
F9 F8 1.38(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.392(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(8) . ?
C40 H40 0.9500 . ?
F5 F4 1.576(14) . ?
F5 B1 1.549(13) . ?
C9 H9 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.371(9) . ?
F10 F12 1.338(12) . ?
C20 H20 0.9500 . ?
C55 H55 0.9500 . ?
F4 B1 1.518(13) . ?
O1 H1A 0.8699 . ?
O1 H1B 0.8701 . ?

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 Cu2 60.03(2) . . ?
S1 Cu1 S3 113.98(3) . . ?
S3 Cu1 Cu2 55.46(2) . . ?
S4 Cu1 Cu2 130.69(3) . . ?
S4 Cu1 S1 136.39(3) . . ?
S4 Cu1 S3 97.51(3) . . ?
N1 Cu1 Cu2 135.79(7) . . ?
N1 Cu1 S1 92.40(8) . . ?
N1 Cu1 S3 124.88(8) . . ?
N1 Cu1 S4 93.36(7) . . ?
S1 Cu2 Cu1 54.65(2) . . ?
S3 Cu2 Cu1 58.37(2) . . ?
S3 Cu2 S1 111.59(3) . . ?
S2 Cu2 Cu1 130.34(3) . . ?
S2 Cu2 S1 97.16(3) . . ?
S2 Cu2 S3 138.05(4) . . ?
N2 Cu2 Cu1 136.65(7) . . ?
N2 Cu2 S1 130.21(8) . . ?
N2 Cu2 S3 90.99(8) . . ?
N2 Cu2 S2 93.01(8) . . ?
Cu1 S1 Cu2 65.32(2) . . ?
P2 S1 Cu1 93.19(4) . . ?
P2 S1 Cu2 117.63(4) . . ?
Cu2 S3 Cu1 66.17(2) . . ?
P3 S3 Cu1 123.69(4) . . ?
P3 S3 Cu2 95.31(4) . . ?
P1 S4 Cu1 92.15(4) . . ?
C24 P2 S1 112.93(12) . . ?
C24 P2 C17 109.52(15) . . ?
C17 P2 S1 110.09(10) . . ?
C18 P2 S1 110.62(12) . . ?
C18 P2 C24 107.12(17) . . ?
C18 P2 C17 106.31(17) . . ?
C30 P3 S3 114.56(12) . . ?
C30 P3 C42 110.10(15) . . ?
C42 P3 S3 109.50(11) . . ?
C36 P3 S3 110.44(12) . . ?
C36 P3 C30 108.36(15) . . ?
C36 P3 C42 103.27(16) . . ?
C13 P1 S4 110.17(11) . . ?
C1 P1 S4 113.20(14) . . ?
C1 P1 C13 104.30(16) . . ?
C7 P1 S4 111.91(13) . . ?
C7 P1 C13 107.00(16) . . ?
C7 P1 C1 109.82(18) . . ?
C46 P4 S2 110.16(12) . . ?
C47 P4 S2 111.21(12) . . ?
C47 P4 C46 105.76(17) . . ?
C47 P4 C53 110.03(19) . . ?
C53 P4 S2 114.95(14) . . ?
C53 P4 C46 104.12(17) . . ?
P4 S2 Cu2 94.18(4) . . ?
C13 N1 Cu1 119.3(2) . . ?
C17 N1 Cu1 121.5(2) . . ?
C17 N1 C13 119.1(3) . . ?
C42 N2 Cu2 121.9(2) . . ?
C42 N2 C46 118.6(3) . . ?
C46 N2 Cu2 119.3(2) . . ?
C31 C30 P3 121.5(3) . . ?
C31 C30 C35 120.0(3) . . ?
C35 C30 P3 118.3(3) . . ?
N2 C42 P3 114.6(2) . . ?
N2 C42 C43 123.0(3) . . ?
C43 C42 P3 122.1(3) . . ?
C24 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C24 119.6(4) . . ?
C29 C24 P2 121.1(3) . . ?
C29 C24 C25 119.8(3) . . ?
C25 C24 P2 118.6(2) . . ?
N1 C13 P1 113.8(2) . . ?
N1 C13 C14 122.1(3) . . ?
C14 C13 P1 124.2(3) . . ?
N2 C46 P4 115.0(2) . . ?
N2 C46 C45 121.8(3) . . ?
C45 C46 P4 123.1(3) . . ?
N1 C17 P2 113.7(2) . . ?
N1 C17 C16 122.2(3) . . ?
C16 C17 P2 124.0(3) . . ?
C37 C36 P3 119.7(3) . . ?
C41 C36 P3 121.4(3) . . ?
C41 C36 C37 118.8(3) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 C46 118.8(3) . . ?
C44 C45 H45 120.6 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.1(4) . . ?
C32 C31 H31 120.5 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 H14 120.7 . . ?
C42 C43 H43 121.0 . . ?
C44 C43 C42 118.0(3) . . ?
C44 C43 H43 121.0 . . ?
C48 C47 P4 116.6(3) . . ?
C52 C47 P4 121.9(3) . . ?
C52 C47 C48 121.3(4) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 C17 118.3(3) . . ?
C15 C16 H16 120.9 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C39 C38 C37 120.9(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28 119.9 . . ?
C45 C44 C43 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C6 C1 P1 119.8(3) . . ?
C6 C1 C2 120.6(4) . . ?
C2 C1 P1 119.4(3) . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.7(4) . . ?
C49 C48 H48 120.2 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(4) . . ?
C27 C26 H26 119.9 . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C23 C18 P2 120.1(3) . . ?
C23 C18 C19 120.9(4) . . ?
C19 C18 P2 118.9(3) . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C53 C58 H58 120.1 . . ?
C53 C58 C57 119.7(4) . . ?
C57 C58 H58 120.1 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.7(4) . . ?
C33 C32 H32 119.6 . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.9(4) . . ?
C33 C34 H34 120.1 . . ?
C1 C6 H6 119.5 . . ?
C1 C6 C5 120.9(4) . . ?
C5 C6 H6 119.5 . . ?
C58 C53 P4 120.1(3) . . ?
C58 C53 C54 119.6(4) . . ?
C54 C53 P4 120.1(3) . . ?
C12 C7 P1 116.7(3) . . ?
C12 C7 C8 120.1(4) . . ?
C8 C7 P1 123.0(4) . . ?
C18 C23 H23 121.1 . . ?
C18 C23 C22 117.7(5) . . ?
C22 C23 H23 121.1 . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(5) . . ?
C7 C12 C11 119.8(4) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.4(5) . . ?
C21 C22 H22 120.3 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.2(4) . . ?
C40 C39 H39 120.4 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.0(5) . . ?
C3 C2 H2 121.0 . . ?
C47 C52 H52 120.6 . . ?
C47 C52 C51 118.9(5) . . ?
C51 C52 H52 120.6 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.8(5) . . ?
C4 C5 H5 120.6 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3 119.5 . . ?
C48 C49 H49 120.3 . . ?
C50 C49 C48 119.3(5) . . ?
C50 C49 H49 120.3 . . ?
C58 C57 H57 119.6 . . ?
C56 C57 C58 120.8(5) . . ?
C56 C57 H57 119.6 . . ?
C22 C21 H21 118.9 . . ?
C20 C21 C22 122.2(5) . . ?
C20 C21 H21 118.9 . . ?
C11 C10 H10 118.9 . . ?
C11 C10 C9 122.2(4) . . ?
C9 C10 H10 118.9 . . ?
B2 F7 F11 51.3(5) . . ?
F8 F7 F11 111.0(13) . . ?
F8 F7 B2 66.1(11) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 H4 119.7 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(6) . . ?
C20 C19 H19 120.3 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 120.0(5) . . ?
C50 C51 H51 120.0 . . ?
C49 C50 C51 120.7(4) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
B2 F11 F7 53.9(6) . . ?
F12 F11 F7 108.3(10) . . ?
F12 F11 B2 65.9(7) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H8 119.9 . . ?
F6 B2 F7 108.4(6) . . ?
F6 B2 F9 105.8(5) . . ?
F6 B2 F10 114.9(5) . . ?
F7 B2 F10 135.5(6) . . ?
F11 B2 F6 105.2(6) . . ?
F11 B2 F7 74.8(8) . . ?
F11 B2 F9 148.6(6) . . ?
F11 B2 F10 102.5(7) . . ?
F9 B2 F7 100.0(7) . . ?
F9 B2 F10 59.2(5) . . ?
F12 B2 F6 118.7(5) . . ?
F12 B2 F7 108.2(8) . . ?
F12 B2 F11 43.7(5) . . ?
F12 B2 F9 114.1(7) . . ?
F12 B2 F10 58.9(6) . . ?
F12 B2 F8 122.8(7) . . ?
F8 B2 F6 116.5(6) . . ?
F8 B2 F7 38.2(10) . . ?
F8 B2 F11 107.8(11) . . ?
F8 B2 F9 61.8(10) . . ?
F8 B2 F10 108.7(10) . . ?
B2 F9 F10 61.9(5) . . ?
B2 F9 F8 56.8(6) . . ?
F10 F9 F8 107.0(7) . . ?
C36 C41 H41 119.7 . . ?
C36 C41 C40 120.5(4) . . ?
C40 C41 H41 119.7 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 119.1(5) . . ?
C55 C54 H54 120.5 . . ?
C39 C40 C41 120.4(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
B1 F5 F4 58.1(6) . . ?
C10 C9 C8 119.0(5) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C57 C56 H56 120.2 . . ?
C57 C56 C55 119.6(5) . . ?
C55 C56 H56 120.2 . . ?
F9 F10 B2 58.9(5) . . ?
F12 F10 B2 56.2(4) . . ?
F12 F10 F9 111.3(6) . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.1(6) . . ?
C56 C55 H55 119.4 . . ?
B1 F4 F5 60.0(8) . . ?
F3 B1 F1 106.0(9) . . ?
F3 B1 F5 107.0(7) . . ?
F3 B1 F4 105.1(8) . . ?
F2 B1 F3 114.0(10) . . ?
F2 B1 F1 108.2(6) . . ?
F2 B1 F5 132.5(7) . . ?
F2 B1 F4 84.6(9) . . ?
F1 B1 F5 81.4(8) . . ?
F1 B1 F4 137.3(10) . . ?
F4 B1 F5 61.8(6) . . ?
F11 F12 B2 70.4(7) . . ?
F11 F12 F10 135.0(9) . . ?
B2 F12 F10 64.9(6) . . ?
F7 F8 B2 75.7(11) . . ?
F7 F8 F9 137.0(14) . . ?
B2 F8 F9 61.3(7) . . ?
H1A O1 H1B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C13 P1 0.5(3) . . . . ?
Cu1 N1 C13 C14 179.8(3) . . . . ?
Cu1 N1 C17 P2 -2.6(3) . . . . ?
Cu1 N1 C17 C16 -179.5(3) . . . . ?
Cu2 N2 C42 P3 -5.7(3) . . . . ?
Cu2 N2 C42 C43 -179.4(3) . . . . ?
Cu2 N2 C46 P4 1.5(3) . . . . ?
Cu2 N2 C46 C45 -179.9(3) . . . . ?
S1 P2 C24 C29 164.2(2) . . . . ?
S1 P2 C24 C25 -23.5(3) . . . . ?
S1 P2 C17 N1 -20.4(3) . . . . ?
S1 P2 C17 C16 156.4(3) . . . . ?
S1 P2 C18 C23 98.1(3) . . . . ?
S1 P2 C18 C19 -77.0(3) . . . . ?
S3 P3 C30 C31 161.0(2) . . . . ?
S3 P3 C30 C35 -23.5(3) . . . . ?
S3 P3 C42 N2 -15.9(3) . . . . ?
S3 P3 C42 C43 157.9(3) . . . . ?
S3 P3 C36 C37 -46.7(3) . . . . ?
S3 P3 C36 C41 138.5(5) . . . . ?
S4 P1 C13 N1 24.4(3) . . . . ?
S4 P1 C13 C14 -154.9(3) . . . . ?
S4 P1 C1 C6 5.4(3) . . . . ?
S4 P1 C1 C2 -170.0(3) . . . . ?
S4 P1 C7 C12 51.9(3) . . . . ?
S4 P1 C7 C8 -123.7(4) . . . . ?
P2 C24 C25 C26 -173.4(3) . . . . ?
P2 C17 C16 C15 -176.7(3) . . . . ?
P2 C18 C23 C22 -173.7(3) . . . . ?
P2 C18 C19 C20 174.3(4) . . . . ?
P3 C30 C31 C32 175.9(3) . . . . ?
P3 C30 C35 C34 -176.4(3) . . . . ?
P3 C42 C43 C44 -173.1(3) . . . . ?
P3 C36 C37 C38 -176.1(3) . . . . ?
P3 C36 C41 C40 174.9(6) . . . . ?
P1 C13 C14 C15 178.8(3) . . . . ?
P1 C1 C6 C5 -174.5(3) . . . . ?
P1 C1 C2 C3 175.0(3) . . . . ?
P1 C7 C12 C11 -177.0(3) . . . . ?
P1 C7 C8 C9 175.9(5) . . . . ?
P4 C46 C45 C44 177.2(3) . . . . ?
P4 C47 C48 C49 -174.3(3) . . . . ?
P4 C47 C52 C51 174.3(3) . . . . ?
P4 C53 C54 C55 173.7(6) . . . . ?
S2 P4 C46 N2 20.0(3) . . . . ?
S2 P4 C46 C45 -158.5(3) . . . . ?
S2 P4 C47 C48 63.2(3) . . . . ?
S2 P4 C47 C52 -112.0(3) . . . . ?
S2 P4 C53 C58 -6.6(4) . . . . ?
S2 P4 C53 C54 178.3(4) . . . . ?
N1 C13 C14 C15 -0.4(6) . . . . ?
N1 C17 C16 C15 -0.1(6) . . . . ?
N2 C42 C43 C44 0.1(5) . . . . ?
N2 C46 C45 C44 -1.3(6) . . . . ?
F6 B2 F9 F10 110.0(5) . . . . ?
F6 B2 F9 F8 -112.0(7) . . . . ?
F6 B2 F10 F9 -94.1(6) . . . . ?
F6 B2 F10 F12 109.7(6) . . . . ?
F6 B2 F12 F11 81.9(10) . . . . ?
F6 B2 F12 F10 -103.4(6) . . . . ?
F6 B2 F8 F7 -86.4(15) . . . . ?
F6 B2 F8 F9 94.5(7) . . . . ?
C30 P3 C42 N2 110.9(2) . . . . ?
C30 P3 C42 C43 -75.3(3) . . . . ?
C30 P3 C36 C37 -172.9(3) . . . . ?
C30 P3 C36 C41 12.2(5) . . . . ?
C30 C31 C32 C33 0.4(5) . . . . ?
C30 C35 C34 C33 0.4(6) . . . . ?
C42 P3 C30 C31 37.1(3) . . . . ?
C42 P3 C30 C35 -147.4(3) . . . . ?
C42 P3 C36 C37 70.3(3) . . . . ?
C42 P3 C36 C41 -104.5(5) . . . . ?
C42 N2 C46 P4 -175.5(2) . . . . ?
C42 N2 C46 C45 3.1(5) . . . . ?
C42 C43 C44 C45 1.7(6) . . . . ?
C29 C24 C25 C26 -0.9(5) . . . . ?
C29 C28 C27 C26 -0.3(6) . . . . ?
C24 P2 C17 N1 104.4(3) . . . . ?
C24 P2 C17 C16 -78.8(3) . . . . ?
C24 P2 C18 C23 -25.4(3) . . . . ?
C24 P2 C18 C19 159.6(3) . . . . ?
C24 C29 C28 C27 0.5(5) . . . . ?
C24 C25 C26 C27 1.0(6) . . . . ?
C13 P1 C1 C6 125.2(3) . . . . ?
C13 P1 C1 C2 -50.2(3) . . . . ?
C13 P1 C7 C12 -68.9(3) . . . . ?
C13 P1 C7 C8 115.5(4) . . . . ?
C13 N1 C17 P2 174.2(2) . . . . ?
C13 N1 C17 C16 -2.7(5) . . . . ?
C13 C14 C15 C16 -2.4(6) . . . . ?
C46 P4 C47 C48 -56.4(3) . . . . ?
C46 P4 C47 C52 128.4(3) . . . . ?
C46 P4 C53 C58 114.0(3) . . . . ?
C46 P4 C53 C54 -61.1(5) . . . . ?
C46 N2 C42 P3 171.2(2) . . . . ?
C46 N2 C42 C43 -2.6(5) . . . . ?
C46 C45 C44 C43 -1.2(6) . . . . ?
C17 P2 C24 C29 41.1(3) . . . . ?
C17 P2 C24 C25 -146.5(3) . . . . ?
C17 P2 C18 C23 -142.4(3) . . . . ?
C17 P2 C18 C19 42.5(4) . . . . ?
C17 N1 C13 P1 -176.3(2) . . . . ?
C17 N1 C13 C14 3.0(5) . . . . ?
C17 C16 C15 C14 2.7(6) . . . . ?
C36 P3 C30 C31 -75.2(3) . . . . ?
C36 P3 C30 C35 100.3(3) . . . . ?
C36 P3 C42 N2 -133.6(2) . . . . ?
C36 P3 C42 C43 40.2(3) . . . . ?
C36 C41 C40 C39 2.9(13) . . . . ?
C31 C30 C35 C34 -0.8(5) . . . . ?
C47 P4 C46 N2 140.3(3) . . . . ?
C47 P4 C46 C45 -38.3(4) . . . . ?
C47 P4 C53 C58 -133.0(3) . . . . ?
C47 P4 C53 C54 51.9(5) . . . . ?
C47 C48 C49 C50 0.3(6) . . . . ?
C47 C52 C51 C50 -0.9(7) . . . . ?
C35 C30 C31 C32 0.4(5) . . . . ?
C25 C26 C27 C28 -0.4(6) . . . . ?
C38 C39 C40 C41 -4.6(11) . . . . ?
C28 C29 C24 P2 172.5(3) . . . . ?
C28 C29 C24 C25 0.2(5) . . . . ?
C1 P1 C13 N1 -97.4(3) . . . . ?
C1 P1 C13 C14 83.3(3) . . . . ?
C1 P1 C7 C12 178.5(3) . . . . ?
C1 P1 C7 C8 2.9(4) . . . . ?
C1 C6 C5 C4 0.0(6) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C48 C47 C52 C51 -0.6(6) . . . . ?
C48 C49 C50 C51 -1.8(7) . . . . ?
C37 C36 C41 C40 0.0(11) . . . . ?
C37 C38 C39 C40 3.5(8) . . . . ?
C18 P2 C24 C29 -73.8(3) . . . . ?
C18 P2 C24 C25 98.6(3) . . . . ?
C18 P2 C17 N1 -140.2(2) . . . . ?
C18 P2 C17 C16 36.6(3) . . . . ?
C18 C23 C22 C21 -2.2(6) . . . . ?
C18 C19 C20 C21 1.1(8) . . . . ?
C58 C53 C54 C55 -1.4(10) . . . . ?
C58 C57 C56 C55 0.6(10) . . . . ?
C32 C33 C34 C35 0.4(6) . . . . ?
C34 C33 C32 C31 -0.8(6) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
C6 C5 C4 C3 -1.4(7) . . . . ?
C53 P4 C46 N2 -103.7(3) . . . . ?
C53 P4 C46 C45 77.7(3) . . . . ?
C53 P4 C47 C48 -168.3(3) . . . . ?
C53 P4 C47 C52 16.6(4) . . . . ?
C53 C58 C57 C56 0.2(7) . . . . ?
C53 C54 C55 C56 2.2(13) . . . . ?
C7 P1 C13 N1 146.2(3) . . . . ?
C7 P1 C13 C14 -33.1(4) . . . . ?
C7 P1 C1 C6 -120.4(3) . . . . ?
C7 P1 C1 C2 64.2(4) . . . . ?
C7 C8 C9 C10 0.4(9) . . . . ?
C23 C18 C19 C20 -0.7(7) . . . . ?
C23 C22 C21 C20 2.7(8) . . . . ?
C11 C10 C9 C8 -0.6(9) . . . . ?
C12 C7 C8 C9 0.5(8) . . . . ?
C12 C11 C10 C9 -0.2(7) . . . . ?
C22 C21 C20 C19 -2.1(9) . . . . ?
C39 C38 C37 C36 -0.6(7) . . . . ?
C2 C1 C6 C5 0.9(6) . . . . ?
C2 C3 C4 C5 2.0(8) . . . . ?
C52 C47 C48 C49 0.9(6) . . . . ?
C52 C51 C50 C49 2.1(7) . . . . ?
C57 C58 C53 P4 -174.9(3) . . . . ?
C57 C58 C53 C54 0.3(7) . . . . ?
C57 C56 C55 C54 -1.8(13) . . . . ?
C10 C11 C12 C7 1.1(6) . . . . ?
F7 F11 B2 F6 105.4(6) . . . . ?
F7 F11 B2 F9 -84.3(15) . . . . ?
F7 F11 B2 F10 -134.1(7) . . . . ?
F7 F11 B2 F12 -138.8(9) . . . . ?
F7 F11 B2 F8 -19.6(10) . . . . ?
F7 F11 F12 B2 34.1(7) . . . . ?
F7 F11 F12 F10 27.3(17) . . . . ?
F7 B2 F9 F10 -137.5(7) . . . . ?
F7 B2 F9 F8 0.5(10) . . . . ?
F7 B2 F10 F9 71.5(11) . . . . ?
F7 B2 F10 F12 -84.6(12) . . . . ?
F7 B2 F12 F11 -42.0(10) . . . . ?
F7 B2 F12 F10 132.7(7) . . . . ?
F7 B2 F8 F9 -179.2(15) . . . . ?
C19 C18 C23 C22 1.3(6) . . . . ?
F11 F7 B2 F6 -101.3(6) . . . . ?
F11 F7 B2 F9 148.2(6) . . . . ?
F11 F7 B2 F10 92.5(11) . . . . ?
F11 F7 B2 F12 28.6(6) . . . . ?
F11 F7 B2 F8 149.0(15) . . . . ?
F11 F7 F8 B2 -25.5(11) . . . . ?
F11 F7 F8 F9 -24(3) . . . . ?
F11 B2 F9 F10 -60.4(15) . . . . ?
F11 B2 F9 F8 77.7(15) . . . . ?
F11 B2 F10 F9 152.4(7) . . . . ?
F11 B2 F10 F12 -3.8(7) . . . . ?
F11 B2 F12 F10 174.7(10) . . . . ?
F11 B2 F8 F7 31.5(15) . . . . ?
F11 B2 F8 F9 -147.7(7) . . . . ?
C8 C7 C12 C11 -1.2(6) . . . . ?
B2 F7 F11 F12 -39.3(9) . . . . ?
B2 F7 F8 F9 1(2) . . . . ?
B2 F11 F12 F10 -6.8(13) . . . . ?
B2 F9 F10 F12 21.1(6) . . . . ?
B2 F9 F8 F7 -1(2) . . . . ?
B2 F10 F12 F11 7.1(13) . . . . ?
F9 B2 F10 F12 -156.1(6) . . . . ?
F9 B2 F12 F11 -152.3(9) . . . . ?
F9 B2 F12 F10 22.4(6) . . . . ?
F9 B2 F8 F7 179.2(15) . . . . ?
F9 F10 F12 F11 -14.7(16) . . . . ?
F9 F10 F12 B2 -21.8(6) . . . . ?
C41 C36 C37 C38 -1.1(7) . . . . ?
F5 F4 B1 F3 -101.5(10) . . . . ?
F5 F4 B1 F2 145.0(7) . . . . ?
F5 F4 B1 F1 33.9(12) . . . . ?
F10 B2 F9 F8 138.0(7) . . . . ?
F10 B2 F12 F11 -174.7(10) . . . . ?
F10 B2 F8 F7 141.9(13) . . . . ?
F10 B2 F8 F9 -37.3(7) . . . . ?
F10 F9 F8 F7 37(3) . . . . ?
F10 F9 F8 B2 38.1(6) . . . . ?
F4 F5 B1 F3 98.3(9) . . . . ?
F4 F5 B1 F2 -50.7(12) . . . . ?
F4 F5 B1 F1 -157.5(7) . . . . ?
F12 F11 B2 F6 -115.8(8) . . . . ?
F12 F11 B2 F7 138.8(9) . . . . ?
F12 F11 B2 F9 54.5(18) . . . . ?
F12 F11 B2 F10 4.7(9) . . . . ?
F12 F11 B2 F8 119.3(10) . . . . ?
F12 B2 F9 F10 -22.3(6) . . . . ?
F12 B2 F9 F8 115.7(8) . . . . ?
F12 B2 F10 F9 156.1(6) . . . . ?
F12 B2 F8 F7 77.3(17) . . . . ?
F12 B2 F8 F9 -101.9(11) . . . . ?
F8 F7 F11 B2 30.3(15) . . . . ?
F8 F7 F11 F12 -9(2) . . . . ?
F8 F7 B2 F6 109.7(13) . . . . ?
F8 F7 B2 F11 -149.0(15) . . . . ?
F8 F7 B2 F9 -0.7(14) . . . . ?
F8 F7 B2 F10 -56.5(18) . . . . ?
F8 F7 B2 F12 -120.4(14) . . . . ?
F8 B2 F9 F10 -138.0(7) . . . . ?
F8 B2 F10 F9 38.5(9) . . . . ?
F8 B2 F10 F12 -117.7(10) . . . . ?
F8 B2 F12 F11 -81.4(15) . . . . ?
F8 B2 F12 F10 93.3(14) . . . . ?
F8 F9 F10 B2 -35.8(7) . . . . ?
F8 F9 F10 F12 -14.7(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.441 0.064 0.128 69.6 22.1 '0.5 CH2Cl2'
2 0.441 0.436 0.628 69.6 22.0 '0.5 CH2Cl2'
3 0.559 0.564 0.372 69.6 22.2 '0.5 CH2Cl2'
4 0.559 0.936 0.872 69.6 22.2 '0.5 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.175
_oxdiff_exptl_absorpt_empirical_full_min 0.823
#end
