# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_complex1_sq
_database_code_depnum_ccdc_archive 'CCDC 1853178'
_audit_update_record             
;
2018-11-19 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
_audit_creation_date             2018-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H36 Br2 Cu2 N4 P2'
_chemical_formula_sum            'C48 H36 Br2 Cu2 N4 P2'
_chemical_formula_weight         1017.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Cu Br '
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'
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'
P P 0.2955 0.4335 '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                   12.0271(5)
_cell_length_b                   13.1399(8)
_cell_length_c                   17.0209(8)
_cell_angle_alpha                109.974(5)
_cell_angle_beta                 92.594(4)
_cell_angle_gamma                113.357(5)
_cell_volume                     2269.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6916
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.3950
_cell_measurement_theta_min      3.8560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15791
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.431
_diffrn_reflns_theta_min         3.876
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  14.00   1.00    1.00    --  -40.84  77.00 -30.00   46
  2  ω    -67.00  35.00   1.00    1.00    --  -40.84  38.00-150.00  102
  3  ω      0.00  64.00   1.00    1.00    --   40.84 -38.00-150.00   64
  4  ω     46.00  72.00   1.00    1.00    --   40.84 -99.00-180.00   26
  5  ω    114.00 139.00   1.00    1.00    --  108.54 -61.00 -60.00   25
  6  ω    113.00 139.00   1.00    1.00    --  108.54 -61.00-180.00   26
  7  ω     77.00 103.00   1.00    1.00    --  108.54 -95.00 -30.00   26
  8  ω     57.00 108.00   1.00    1.00    --  108.54 -95.00 -90.00   51
  9  ω     63.00 108.00   1.00    1.00    --  108.54 -95.00-180.00   45
 10  ω     44.00 100.00   1.00    1.00    --  108.54 -61.00 -60.00   56
 11  ω     35.00 135.00   1.00    1.00    --  108.54 -61.00  60.00  100
 12  ω     51.00  91.00   1.00    1.00    --   40.84-125.00  30.00   40
 13  ω     40.00 129.00   1.00    1.00    --  108.54 -45.00 150.00   89
 14  ω     83.00 177.00   1.00    1.00    --  108.54  54.00 141.00   94
 15  ω    153.00 178.00   1.00    1.00    --  108.54 125.00-120.00   25
 16  ω     28.00 171.00   1.00    1.00    --  108.54   0.00 -60.00  143
 17  ω     27.00  54.00   1.00    1.00    --  108.54 -95.00 -30.00   27
 18  ω     25.00 109.00   1.00    1.00    --  108.54 -95.00  60.00   84
 19  ω   -104.00 -17.00   1.00    1.00    --  -40.84 -38.00  30.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0375098000
_diffrn_orient_matrix_UB_12      -0.1115192000
_diffrn_orient_matrix_UB_13      0.0225335000
_diffrn_orient_matrix_UB_21      -0.0781631000
_diffrn_orient_matrix_UB_22      0.0439018000
_diffrn_orient_matrix_UB_23      0.0599814000
_diffrn_orient_matrix_UB_31      -0.1133289000
_diffrn_orient_matrix_UB_32      -0.0700498000
_diffrn_orient_matrix_UB_33      -0.0747929000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7433
_reflns_number_total             8948
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8948
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.070
_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)+(0.0397P)²+2.5961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0999
_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:
 C2(H2), C53(H53), C8(H8), C45(H45), C18(H18), C30(H30), C48(H48), C49(H49),
 C9(H9), C15(H15), C25(H25), C27(H27), C39(H39), C44(H44), C42(H42), C40(H40),
 C58(H58), C55(H55), C41(H41), C43(H43), C16(H16), C17(H17), C31(H31), C50(H50),
  C35(H35), C21(H21), C24(H24), C29(H29), C52(H52), C34(H34), C51(H51),
 C22(H22), C57(H57), C23(H23), C56(H56), C28(H28)
;
_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
Br3 Br 0.85406(3) -0.09205(3) 0.17545(2) 0.02654(8) Uani 1 1 d . . . . .
Br4 Br 0.71960(3) 0.12865(3) 0.29916(3) 0.03726(10) Uani 1 1 d . . . . .
Cu1 Cu 0.65696(4) -0.07993(4) 0.19444(3) 0.02771(11) Uani 1 1 d . . . . .
Cu6 Cu 0.91832(4) 0.12193(4) 0.26658(3) 0.03262(12) Uani 1 1 d . . . . .
P13 P 0.51195(7) -0.22364(7) 0.22137(5) 0.02485(16) Uani 1 1 d . . . . .
P46 P 1.08372(8) 0.22326(7) 0.37170(6) 0.0350(2) Uani 1 1 d . . . . .
N11 N 0.5409(2) -0.1061(2) 0.08485(16) 0.0254(5) Uani 1 1 d . . . . .
N10 N 0.4151(2) -0.1727(2) 0.06718(16) 0.0256(5) Uani 1 1 d . . . . .
N32 N 0.9882(3) 0.2525(3) 0.2096(2) 0.0424(8) Uani 1 1 d . . . . .
N33 N 1.0862(3) 0.3629(3) 0.2551(3) 0.0569(10) Uani 1 1 d . . . . .
C47 C 1.0775(3) 0.1966(3) 0.4695(2) 0.0367(8) Uani 1 1 d . . . . .
C14 C 0.3702(3) -0.2079(3) 0.20056(19) 0.0256(6) Uani 1 1 d . . . . .
C7 C 0.5685(3) -0.1055(3) 0.0095(2) 0.0294(7) Uani 1 1 d . . . . .
C19 C 0.3415(3) -0.1822(3) 0.13096(19) 0.0251(6) Uani 1 1 d . . . . .
C2 C 0.7815(3) 0.0616(3) 0.0670(2) 0.0366(8) Uani 1 1 d . . . . .
H2 H 0.757316 0.093395 0.117200 0.044 Uiso 1 1 calc R . . . .
C53 C 1.2436(4) 0.1251(4) 0.3105(2) 0.0435(9) Uani 1 1 d . . . . .
H53 H 1.175601 0.051933 0.298839 0.052 Uiso 1 1 calc R . . . .
C20 C 0.5175(3) -0.2202(3) 0.3292(2) 0.0320(7) Uani 1 1 d . . . . .
C5 C 0.9031(3) 0.1197(4) 0.0585(3) 0.0466(10) Uani 1 1 d . . . . .
C8 C 0.4617(3) -0.1710(3) -0.0559(2) 0.0344(7) Uani 1 1 d . . . . .
H8 H 0.457022 -0.183680 -0.113389 0.041 Uiso 1 1 calc R . . . .
C45 C 0.7335(4) -0.0902(4) -0.0744(3) 0.0450(9) Uani 1 1 d . . . . .
H45 H 0.677781 -0.161168 -0.118645 0.054 Uiso 1 1 calc R . . . .
C18 C 0.2332(3) -0.1699(3) 0.1168(2) 0.0320(7) Uani 1 1 d . . . . .
H18 H 0.215681 -0.152837 0.070325 0.038 Uiso 1 1 calc R . . . .
C30 C 0.3433(4) -0.5645(3) 0.0306(3) 0.0610(13) Uani 1 1 d . . . . .
H30 H 0.276357 -0.608313 -0.015626 0.073 Uiso 1 1 calc R . . . .
C48 C 0.9602(3) 0.1359(3) 0.4841(2) 0.0361(8) Uani 1 1 d . . . . .
H48 H 0.889682 0.112060 0.444494 0.043 Uiso 1 1 calc R . . . .
C12 C 0.6967(3) -0.0429(3) 0.0012(2) 0.0355(8) Uani 1 1 d . . . . .
C49 C 0.9482(4) 0.1108(3) 0.5572(2) 0.0420(8) Uani 1 1 d . . . . .
H49 H 0.869938 0.071497 0.566717 0.050 Uiso 1 1 calc R . . . .
C9 C 0.3666(3) -0.2119(3) -0.0174(2) 0.0324(7) Uani 1 1 d . . . . .
H9 H 0.283381 -0.258302 -0.043995 0.039 Uiso 1 1 calc R . . . .
C15 C 0.2869(3) -0.2187(3) 0.2556(2) 0.0324(7) Uani 1 1 d . . . . .
H15 H 0.304953 -0.233366 0.303205 0.039 Uiso 1 1 calc R . . . .
C25 C 0.4683(3) -0.3221(4) 0.3492(3) 0.0457(9) Uani 1 1 d . . . . .
H25 H 0.434486 -0.398550 0.305503 0.055 Uiso 1 1 calc R . . . .
C27 C 0.5462(6) -0.4302(5) 0.1633(3) 0.0820(18) Uani 1 1 d . . . . .
H27 H 0.617154 -0.385149 0.206571 0.098 Uiso 1 1 calc R . . . .
C26 C 0.4681(3) -0.3804(3) 0.1528(2) 0.0361(7) Uani 1 1 d . . . . .
C54 C 1.2337(4) 0.2318(4) 0.3483(3) 0.0450(9) Uani 1 1 d . . . . .
C39 C 1.1286(4) 0.5513(4) 0.3721(5) 0.0779(19) Uani 1 1 d . . . . .
H39 H 1.123546 0.582983 0.331616 0.094 Uiso 1 1 calc R . . . .
C37 C 1.1113(3) 0.3809(3) 0.4050(3) 0.0457(10) Uani 1 1 d . . . . .
C44 C 0.8541(4) -0.0303(5) -0.0827(3) 0.0582(13) Uani 1 1 d . . . . .
H44 H 0.878250 -0.061222 -0.133199 0.070 Uiso 1 1 calc R . . . .
C36 C 0.9939(3) 0.2287(4) 0.1273(3) 0.0540(12) Uani 1 1 d . . . . .
C42 C 1.1385(3) 0.4563(3) 0.4910(3) 0.0588(13) Uani 1 1 d . . . . .
H42 H 1.141073 0.425497 0.532403 0.071 Uiso 1 1 calc R . . . .
C38 C 1.1059(3) 0.4293(3) 0.3444(4) 0.0549(12) Uani 1 1 d . . . . .
C40 C 1.1577(4) 0.6235(4) 0.4565(6) 0.096(3) Uani 1 1 d . . . . .
H40 H 1.174700 0.704265 0.473283 0.116 Uiso 1 1 calc R . . . .
C58 C 1.3551(4) 0.1269(4) 0.2897(2) 0.0524(11) Uani 1 1 d . . . . .
H58 H 1.361347 0.054814 0.265296 0.063 Uiso 1 1 calc R . . . .
C55 C 1.3360(5) 0.3383(5) 0.3634(5) 0.103(3) Uani 1 1 d . . . . .
H55 H 1.330752 0.410737 0.388323 0.124 Uiso 1 1 calc R . . . .
C41 C 1.1619(4) 0.5770(4) 0.5164(5) 0.081(2) Uani 1 1 d . . . . .
H41 H 1.180279 0.625690 0.574252 0.097 Uiso 1 1 calc R . . . .
C43 C 0.9380(4) 0.0735(5) -0.0178(3) 0.0574(13) Uani 1 1 d . . . . .
H43 H 1.018009 0.113000 -0.024662 0.069 Uiso 1 1 calc R . . . .
C16 C 0.1778(3) -0.2079(4) 0.2412(2) 0.0406(8) Uani 1 1 d . . . . .
H16 H 0.123265 -0.217353 0.278015 0.049 Uiso 1 1 calc R . . . .
C17 C 0.1510(3) -0.1832(4) 0.1717(2) 0.0410(8) Uani 1 1 d . . . . .
H17 H 0.078606 -0.175458 0.161864 0.049 Uiso 1 1 calc R . . . .
C31 C 0.3661(4) -0.4490(3) 0.0860(3) 0.0464(10) Uani 1 1 d . . . . .
H31 H 0.311754 -0.417415 0.077784 0.056 Uiso 1 1 calc R . . . .
C50 C 1.0533(4) 0.1445(4) 0.6161(2) 0.0482(10) Uani 1 1 d . . . . .
H50 H 1.045536 0.127872 0.664962 0.058 Uiso 1 1 calc R . . . .
C35 C 1.0969(4) 0.3255(6) 0.1212(5) 0.090(2) Uani 1 1 d . . . . .
H35 H 1.121637 0.331786 0.071391 0.108 Uiso 1 1 calc R . . . .
C21 C 0.5714(3) -0.1060(4) 0.3962(2) 0.0431(9) Uani 1 1 d . . . . .
H21 H 0.607213 -0.037298 0.384335 0.052 Uiso 1 1 calc R . . . .
C24 C 0.4695(4) -0.3106(5) 0.4323(3) 0.0641(14) Uani 1 1 d . . . . .
H24 H 0.437142 -0.379053 0.444658 0.077 Uiso 1 1 calc R . . . .
C29 C 0.4197(6) -0.6132(4) 0.0447(3) 0.0746(17) Uani 1 1 d . . . . .
H29 H 0.402922 -0.691725 0.009497 0.089 Uiso 1 1 calc R . . . .
C52 C 1.1825(3) 0.2292(3) 0.5298(3) 0.0459(9) Uani 1 1 d . . . . .
H52 H 1.261394 0.268724 0.521184 0.055 Uiso 1 1 calc R . . . .
C34 C 1.1512(4) 0.4057(6) 0.2011(5) 0.088(2) Uani 1 1 d . . . . .
H34 H 1.221622 0.478421 0.217099 0.106 Uiso 1 1 calc R . . . .
C51 C 1.1689(4) 0.2028(4) 0.6015(3) 0.0549(12) Uani 1 1 d . . . . .
H51 H 1.238982 0.224637 0.640695 0.066 Uiso 1 1 calc R . . . .
C22 C 0.5714(4) -0.0955(5) 0.4804(3) 0.0649(13) Uani 1 1 d . . . . .
H22 H 0.606883 -0.019834 0.524952 0.078 Uiso 1 1 calc R . . . .
C57 C 1.4557(4) 0.2340(5) 0.3048(3) 0.0627(13) Uani 1 1 d . . . . .
H57 H 1.529171 0.234327 0.289730 0.075 Uiso 1 1 calc R . . . .
C23 C 0.5181(5) -0.1986(6) 0.4974(3) 0.0735(16) Uani 1 1 d . . . . .
H23 H 0.515360 -0.191643 0.553472 0.088 Uiso 1 1 calc R . . . .
C56 C 1.4474(5) 0.3401(6) 0.3422(5) 0.106(3) Uani 1 1 d . . . . .
H56 H 1.515572 0.413018 0.353442 0.128 Uiso 1 1 calc R . . . .
C28 C 0.5199(8) -0.5470(5) 0.1099(4) 0.105(3) Uani 1 1 d . . . . .
H28 H 0.572021 -0.580392 0.119016 0.127 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
Br3 Cu1 2.4663(5) . ?
Br3 Cu6 2.4693(6) . ?
Br4 Cu1 2.4820(6) . ?
Br4 Cu6 2.5064(6) . ?
Cu1 Cu6 3.0395(7) . ?
Cu1 P13 2.2068(9) . ?
Cu1 N11 2.120(3) . ?
Cu6 P46 2.2094(10) . ?
Cu6 N32 2.158(3) . ?
P13 C14 1.830(3) . ?
P13 C20 1.819(3) . ?
P13 C26 1.823(3) . ?
P46 C47 1.814(4) . ?
P46 C54 1.833(4) . ?
P46 C37 1.832(4) . ?
N11 N10 1.369(3) . ?
N11 C7 1.342(4) . ?
N10 C19 1.438(4) . ?
N10 C9 1.363(4) . ?
N32 N33 1.374(5) . ?
N32 C36 1.338(6) . ?
N33 C38 1.423(6) . ?
N33 C34 1.357(6) . ?
C47 C48 1.401(5) . ?
C47 C52 1.409(5) . ?
C14 C19 1.402(4) . ?
C14 C15 1.402(4) . ?
C7 C8 1.403(5) . ?
C7 C12 1.471(5) . ?
C19 C18 1.394(4) . ?
C2 C5 1.397(5) . ?
C2 C12 1.384(5) . ?
C53 C54 1.383(5) . ?
C53 C58 1.396(5) . ?
C20 C25 1.400(5) . ?
C20 C21 1.402(5) . ?
C5 C36 1.454(6) . ?
C5 C43 1.394(6) . ?
C8 C9 1.360(5) . ?
C45 C12 1.401(5) . ?
C45 C44 1.390(6) . ?
C18 C17 1.393(5) . ?
C30 C31 1.392(5) . ?
C30 C29 1.364(7) . ?
C48 C49 1.392(5) . ?
C49 C50 1.391(5) . ?
C15 C16 1.394(5) . ?
C25 C24 1.369(6) . ?
C27 C26 1.377(6) . ?
C27 C28 1.384(6) . ?
C26 C31 1.382(5) . ?
C54 C55 1.378(6) . ?
C39 C38 1.411(6) . ?
C39 C40 1.358(9) . ?
C37 C42 1.393(6) . ?
C37 C38 1.395(6) . ?
C44 C43 1.370(7) . ?
C36 C35 1.421(6) . ?
C42 C41 1.395(6) . ?
C40 C41 1.366(10) . ?
C58 C57 1.372(7) . ?
C55 C56 1.397(6) . ?
C16 C17 1.385(5) . ?
C50 C51 1.378(7) . ?
C35 C34 1.335(9) . ?
C21 C22 1.392(6) . ?
C24 C23 1.372(8) . ?
C29 C28 1.353(8) . ?
C52 C51 1.377(6) . ?
C22 C23 1.388(8) . ?
C57 C56 1.367(8) . ?

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 Br3 Cu6 76.025(18) . . ?
Cu1 Br4 Cu6 75.080(18) . . ?
Br3 Cu1 Br4 104.53(2) . . ?
Br3 Cu1 Cu6 52.032(14) . . ?
Br4 Cu1 Cu6 52.825(15) . . ?
P13 Cu1 Br3 118.24(3) . . ?
P13 Cu1 Br4 115.61(3) . . ?
P13 Cu1 Cu6 142.65(3) . . ?
N11 Cu1 Br3 117.05(7) . . ?
N11 Cu1 Br4 107.31(7) . . ?
N11 Cu1 Cu6 123.08(7) . . ?
N11 Cu1 P13 93.95(7) . . ?
Br3 Cu6 Br4 103.72(2) . . ?
Br3 Cu6 Cu1 51.943(15) . . ?
Br4 Cu6 Cu1 52.096(15) . . ?
P46 Cu6 Br3 120.94(3) . . ?
P46 Cu6 Br4 118.19(3) . . ?
P46 Cu6 Cu1 147.85(3) . . ?
N32 Cu6 Br3 118.02(10) . . ?
N32 Cu6 Br4 103.04(8) . . ?
N32 Cu6 Cu1 119.50(8) . . ?
N32 Cu6 P46 91.97(9) . . ?
C14 P13 Cu1 104.83(10) . . ?
C20 P13 Cu1 120.59(11) . . ?
C20 P13 C14 102.34(14) . . ?
C20 P13 C26 104.83(16) . . ?
C26 P13 Cu1 118.90(11) . . ?
C26 P13 C14 102.60(15) . . ?
C47 P46 Cu6 119.82(12) . . ?
C47 P46 C54 104.52(17) . . ?
C47 P46 C37 104.50(19) . . ?
C54 P46 Cu6 119.36(14) . . ?
C37 P46 Cu6 104.61(13) . . ?
C37 P46 C54 101.53(17) . . ?
N10 N11 Cu1 122.13(18) . . ?
C7 N11 Cu1 128.7(2) . . ?
C7 N11 N10 104.8(2) . . ?
N11 N10 C19 124.4(2) . . ?
C9 N10 N11 110.9(3) . . ?
C9 N10 C19 123.8(3) . . ?
N33 N32 Cu6 120.2(3) . . ?
C36 N32 Cu6 126.3(3) . . ?
C36 N32 N33 105.9(3) . . ?
N32 N33 C38 124.4(3) . . ?
C34 N33 N32 110.1(5) . . ?
C34 N33 C38 125.0(4) . . ?
C48 C47 P46 117.4(3) . . ?
C48 C47 C52 118.3(4) . . ?
C52 C47 P46 124.3(3) . . ?
C19 C14 P13 122.1(2) . . ?
C15 C14 P13 120.6(2) . . ?
C15 C14 C19 117.3(3) . . ?
N11 C7 C8 111.1(3) . . ?
N11 C7 C12 121.7(3) . . ?
C8 C7 C12 127.1(3) . . ?
C14 C19 N10 124.0(3) . . ?
C18 C19 N10 115.0(3) . . ?
C18 C19 C14 120.9(3) . . ?
C12 C2 C5 120.5(4) . . ?
C54 C53 C58 120.3(4) . . ?
C25 C20 P13 124.8(3) . . ?
C25 C20 C21 118.7(3) . . ?
C21 C20 P13 116.4(3) . . ?
C2 C5 C36 121.3(4) . . ?
C43 C5 C2 119.5(4) . . ?
C43 C5 C36 119.2(4) . . ?
C9 C8 C7 105.5(3) . . ?
C44 C45 C12 119.5(4) . . ?
C17 C18 C19 120.5(3) . . ?
C29 C30 C31 119.6(5) . . ?
C49 C48 C47 120.6(3) . . ?
C2 C12 C7 121.1(3) . . ?
C2 C12 C45 119.5(3) . . ?
C45 C12 C7 119.4(4) . . ?
C50 C49 C48 120.0(4) . . ?
C8 C9 N10 107.7(3) . . ?
C16 C15 C14 122.0(3) . . ?
C24 C25 C20 120.7(4) . . ?
C26 C27 C28 120.4(5) . . ?
C27 C26 P13 118.4(3) . . ?
C27 C26 C31 117.9(4) . . ?
C31 C26 P13 123.5(3) . . ?
C53 C54 P46 118.2(3) . . ?
C55 C54 P46 123.6(3) . . ?
C55 C54 C53 118.1(4) . . ?
C40 C39 C38 121.6(6) . . ?
C42 C37 P46 121.5(4) . . ?
C42 C37 C38 117.8(4) . . ?
C38 C37 P46 120.7(3) . . ?
C43 C44 C45 121.1(4) . . ?
N32 C36 C5 122.4(3) . . ?
N32 C36 C35 109.3(5) . . ?
C35 C36 C5 128.2(5) . . ?
C37 C42 C41 121.6(6) . . ?
C39 C38 N33 117.8(5) . . ?
C37 C38 N33 122.7(3) . . ?
C37 C38 C39 119.4(5) . . ?
C39 C40 C41 119.7(4) . . ?
C57 C58 C53 120.6(4) . . ?
C54 C55 C56 121.6(5) . . ?
C40 C41 C42 120.0(6) . . ?
C44 C43 C5 119.9(4) . . ?
C17 C16 C15 119.7(3) . . ?
C16 C17 C18 119.5(3) . . ?
C26 C31 C30 121.1(4) . . ?
C51 C50 C49 119.6(4) . . ?
C34 C35 C36 106.3(5) . . ?
C22 C21 C20 119.9(4) . . ?
C25 C24 C23 120.4(5) . . ?
C28 C29 C30 119.8(4) . . ?
C51 C52 C47 120.3(4) . . ?
C35 C34 N33 108.4(5) . . ?
C52 C51 C50 121.2(4) . . ?
C23 C22 C21 119.6(5) . . ?
C56 C57 C58 119.7(4) . . ?
C24 C23 C22 120.5(4) . . ?
C57 C56 C55 119.6(5) . . ?
C29 C28 C27 121.1(5) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 1.000 282 88 Et2O

_platon_squeeze_void_probe_radius 1.20
_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 1.387
_oxdiff_exptl_absorpt_empirical_full_min 0.578
####################################################################### 
# 
# 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_complex2_sq
_database_code_depnum_ccdc_archive 'CCDC 1853179'
_audit_update_record             
;
2018-11-19 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
_audit_creation_date             2018-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H36 Cu2 I2 N4 P2'
_chemical_formula_sum            'C48 H36 Cu2 I2 N4 P2'
_chemical_formula_weight         1111.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N P Cu I'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
P P 0.2955 0.4335 '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                   12.2493(4)
_cell_length_b                   13.0962(6)
_cell_length_c                   17.0110(7)
_cell_angle_alpha                107.746(4)
_cell_angle_beta                 92.742(3)
_cell_angle_gamma                114.186(4)
_cell_volume                     2323.58(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8540
_cell_measurement_temperature    100.01(12)
_cell_measurement_theta_max      74.5110
_cell_measurement_theta_min      3.9260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16044
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.505
_diffrn_reflns_theta_min         3.947
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  22.00   1.00    1.00    --  -40.84  57.00   0.00   41
  2  ω    -68.00  28.00   1.00    1.00    --  -40.84  57.00-150.00   96
  3  ω    -38.00 -12.00   1.00    1.00    --   40.84 -77.00 -30.00   26
  4  ω     46.00  72.00   1.00    1.00    --   40.84 -77.00 -30.00   26
  5  ω     81.00 131.00   1.00    1.00    --  108.54 -61.00 -60.00   50
  6  ω     63.00  98.00   1.00    1.00    --  108.54 -95.00-180.00   35
  7  ω     35.00  94.00   1.00    1.00    --  108.54 -61.00-180.00   59
  8  ω     28.00  55.00   1.00    1.00    --  108.54 -95.00 -90.00   27
  9  ω     30.00  89.00   1.00    1.00    --  108.54 -77.00 -30.00   59
 10  ω     55.00 139.00   1.00    1.00    --  108.54 -61.00  60.00   84
 11  ω     82.00 178.00   1.00    1.00    --  108.54  45.00 150.00   96
 12  ω     79.00 175.00   1.00    1.00    --  108.54  61.00  90.00   96
 13  ω    106.00 131.00   1.00    1.00    --  108.54 125.00 -60.00   25
 14  ω     38.00 124.00   1.00    1.00    --  108.54   0.00 120.00   86
 15  ω     34.00 122.00   1.00    1.00    --  108.54-125.00 -30.00   88
 16  ω     26.00 109.00   1.00    1.00    --  108.54 -95.00  60.00   83
 17  ω    -86.00  -8.00   1.00    1.00    --  -40.84 125.00-120.00   78
 18  ω   -109.00 -18.00   1.00    1.00    --  -40.84 -57.00  60.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0433820000
_diffrn_orient_matrix_UB_12      -0.0551199000
_diffrn_orient_matrix_UB_13      0.0675436000
_diffrn_orient_matrix_UB_21      -0.0393402000
_diffrn_orient_matrix_UB_22      -0.1260973000
_diffrn_orient_matrix_UB_23      -0.0653826000
_diffrn_orient_matrix_UB_31      0.1279076000
_diffrn_orient_matrix_UB_32      0.0102116000
_diffrn_orient_matrix_UB_33      0.0240118000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8363
_reflns_number_total             9178
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.797
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0824
_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:
 C22(H22), C52(H52), C23(H23), C15(H15), C9(H9), C13(H13), C44(H44), C32(H32),
 C30(H30), C38(H38), C50(H50), C39(H39), C34(H34), C43(H43), C56(H56), C58(H58),
  C48(H48), C10(H10), C21(H21), C31(H31), C42(H42), C19(H19), C16(H16),
 C41(H41), C17(H17), C54(H54), C51(H51), C57(H57), C49(H49), C20(H20), C7(H7),
 C55(H55), C26(H26), C14(H14), C8(H8), C25(H25)
;
_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
I1 I 0.84354(2) 0.38786(2) 0.67245(2) 0.01632(6) Uani 1 1 d . . . . .
I2 I 0.70480(2) 0.63578(2) 0.80435(2) 0.02074(6) Uani 1 1 d . . . . .
Cu3 Cu 0.64819(4) 0.41977(4) 0.69847(3) 0.01683(9) Uani 1 1 d . . . . .
Cu4 Cu 0.90118(4) 0.61314(4) 0.75946(3) 0.01902(10) Uani 1 1 d . . . . .
P46 P 0.50331(6) 0.27151(6) 0.72646(4) 0.01462(14) Uani 1 1 d . . . . .
P11 P 1.06967(7) 0.71407(6) 0.86042(4) 0.01764(15) Uani 1 1 d . . . . .
N28 N 0.9736(2) 0.7430(2) 0.69887(17) 0.0225(5) Uani 1 1 d . . . . .
N36 N 0.5324(2) 0.3889(2) 0.58768(15) 0.0181(5) Uani 1 1 d . . . . .
N35 N 0.4076(2) 0.3242(2) 0.57229(15) 0.0180(5) Uani 1 1 d . . . . .
C12 C 1.2144(3) 0.7194(3) 0.83322(18) 0.0214(6) Uani 1 1 d . . . . .
N24 N 1.0711(3) 0.8534(3) 0.74045(19) 0.0284(6) Uani 1 1 d . . . . .
C18 C 1.0688(3) 0.6890(3) 0.95991(18) 0.0215(6) Uani 1 1 d . . . . .
C47 C 0.4644(3) 0.1195(3) 0.65648(18) 0.0198(6) Uani 1 1 d . . . . .
C5 C 1.0995(3) 0.8709(3) 0.8899(2) 0.0222(6) Uani 1 1 d . . . . .
C53 C 0.5045(3) 0.2628(3) 0.83130(18) 0.0201(6) Uani 1 1 d . . . . .
C22 C 0.9466(4) 0.6100(3) 1.0545(2) 0.0327(8) Uani 1 1 d . . . . .
H22 H 0.870599 0.573450 1.067532 0.039 Uiso 1 1 calc R . . . .
C37 C 0.5594(3) 0.3879(3) 0.51187(18) 0.0196(6) Uani 1 1 d . . . . .
C33 C 0.6847(3) 0.4477(3) 0.50082(18) 0.0212(6) Uani 1 1 d . . . . .
C52 C 0.3643(3) 0.0529(3) 0.5904(2) 0.0251(7) Uani 1 1 d . . . . .
H52 H 0.309684 0.083451 0.582946 0.030 Uiso 1 1 calc R . . . .
C40 C 0.3632(3) 0.2868(2) 0.70595(18) 0.0172(5) Uani 1 1 d . . . . .
C23 C 0.9547(3) 0.6315(3) 0.97890(19) 0.0241(6) Uani 1 1 d . . . . .
H23 H 0.883839 0.607437 0.941068 0.029 Uiso 1 1 calc R . . . .
C29 C 0.8898(3) 0.6088(3) 0.5516(2) 0.0245(7) Uani 1 1 d . . . . .
C15 C 1.4307(4) 0.7186(4) 0.7875(2) 0.0344(8) Uani 1 1 d . . . . .
H15 H 1.502936 0.718654 0.772954 0.041 Uiso 1 1 calc R . . . .
C9 C 1.1514(4) 1.0655(3) 0.9959(3) 0.0430(10) Uani 1 1 d . . . . .
H9 H 1.172565 1.114620 1.052315 0.052 Uiso 1 1 calc R . . . .
C13 C 1.2297(3) 0.6156(3) 0.8138(2) 0.0282(7) Uani 1 1 d . . . . .
H13 H 1.167474 0.545697 0.815413 0.034 Uiso 1 1 calc R . . . .
C44 C 0.2318(3) 0.3301(3) 0.6240(2) 0.0250(6) Uani 1 1 d . . . . .
H44 H 0.216595 0.351227 0.578632 0.030 Uiso 1 1 calc R . . . .
C6 C 1.0912(3) 0.9193(3) 0.8288(2) 0.0278(7) Uani 1 1 d . . . . .
C45 C 0.3357(3) 0.3148(3) 0.63631(18) 0.0187(6) Uani 1 1 d . . . . .
C32 C 0.7195(3) 0.3975(3) 0.4270(2) 0.0269(7) Uani 1 1 d . . . . .
H32 H 0.663228 0.326212 0.385821 0.032 Uiso 1 1 calc R . . . .
C30 C 0.9231(3) 0.5590(3) 0.4772(2) 0.0292(7) Uani 1 1 d . . . . .
H30 H 1.002443 0.596433 0.469357 0.035 Uiso 1 1 calc R . . . .
C38 C 0.4530(3) 0.3234(3) 0.44849(19) 0.0240(6) Uani 1 1 d . . . . .
H38 H 0.448033 0.310414 0.391280 0.029 Uiso 1 1 calc R . . . .
C27 C 0.9804(3) 0.7186(3) 0.6169(2) 0.0285(7) Uani 1 1 d . . . . .
C50 C 0.4227(4) -0.1067(3) 0.5469(2) 0.0388(9) Uani 1 1 d . . . . .
H50 H 0.408551 -0.182356 0.510860 0.047 Uiso 1 1 calc R . . . .
C39 C 0.3582(3) 0.2836(3) 0.48842(19) 0.0233(6) Uani 1 1 d . . . . .
H39 H 0.275882 0.237687 0.463363 0.028 Uiso 1 1 calc R . . . .
C34 C 0.7693(3) 0.5532(3) 0.56241(18) 0.0208(6) Uani 1 1 d . . . . .
H34 H 0.746094 0.587262 0.611038 0.025 Uiso 1 1 calc R . . . .
C43 C 0.1501(3) 0.3145(3) 0.6778(2) 0.0310(7) Uani 1 1 d . . . . .
H43 H 0.079620 0.323311 0.668123 0.037 Uiso 1 1 calc R . . . .
C56 C 0.5030(4) 0.2670(4) 0.9961(2) 0.0410(9) Uani 1 1 d . . . . .
H56 H 0.500855 0.268077 1.050915 0.049 Uiso 1 1 calc R . . . .
C58 C 0.5533(3) 0.3718(3) 0.8992(2) 0.0313(7) Uani 1 1 d . . . . .
H58 H 0.586900 0.443585 0.889492 0.038 Uiso 1 1 calc R . . . .
C48 C 0.5459(4) 0.0724(3) 0.6661(2) 0.0344(8) Uani 1 1 d . . . . .
H48 H 0.615823 0.117201 0.708259 0.041 Uiso 1 1 calc R . . . .
C10 C 1.1288(3) 0.9460(3) 0.9742(2) 0.0313(8) Uani 1 1 d . . . . .
H10 H 1.133341 0.915772 1.016452 0.038 Uiso 1 1 calc R . . . .
C21 C 1.0516(4) 0.6432(3) 1.1097(2) 0.0347(8) Uani 1 1 d . . . . .
H21 H 1.046139 0.628329 1.159778 0.042 Uiso 1 1 calc R . . . .
C31 C 0.8386(3) 0.4544(4) 0.4154(2) 0.0311(8) Uani 1 1 d . . . . .
H31 H 0.861082 0.421875 0.365973 0.037 Uiso 1 1 calc R . . . .
C42 C 0.1748(3) 0.2855(3) 0.7465(2) 0.0298(7) Uani 1 1 d . . . . .
H42 H 0.120135 0.273552 0.782721 0.036 Uiso 1 1 calc R . . . .
C19 C 1.1747(3) 0.7214(3) 1.0162(2) 0.0292(7) Uani 1 1 d . . . . .
H19 H 1.251089 0.758012 1.003592 0.035 Uiso 1 1 calc R . . . .
C16 C 1.4144(4) 0.8215(4) 0.8053(3) 0.0396(9) Uani 1 1 d . . . . .
H16 H 1.475582 0.890688 0.801870 0.047 Uiso 1 1 calc R . . . .
C41 C 0.2813(3) 0.2745(3) 0.76086(19) 0.0228(6) Uani 1 1 d . . . . .
H41 H 0.298620 0.258485 0.808347 0.027 Uiso 1 1 calc R . . . .
C17 C 1.3075(3) 0.8217(3) 0.8280(2) 0.0329(8) Uani 1 1 d . . . . .
H17 H 1.297748 0.891280 0.839965 0.040 Uiso 1 1 calc R . . . .
C54 C 0.4575(3) 0.1566(3) 0.8474(2) 0.0270(7) Uani 1 1 d . . . . .
H54 H 0.425997 0.083473 0.803002 0.032 Uiso 1 1 calc R . . . .
C51 C 0.3443(4) -0.0593(3) 0.5350(2) 0.0348(8) Uani 1 1 d . . . . .
H51 H 0.278060 -0.102042 0.490031 0.042 Uiso 1 1 calc R . . . .
C57 C 0.5517(4) 0.3729(4) 0.9813(2) 0.0415(9) Uani 1 1 d . . . . .
H57 H 0.583538 0.445524 1.026285 0.050 Uiso 1 1 calc R . . . .
C49 C 0.5223(5) -0.0415(4) 0.6124(2) 0.0434(10) Uani 1 1 d . . . . .
H49 H 0.574517 -0.074039 0.620863 0.052 Uiso 1 1 calc R . . . .
C20 C 1.1654(4) 0.6985(4) 1.0908(2) 0.0358(8) Uani 1 1 d . . . . .
H20 H 1.235713 0.720485 1.128259 0.043 Uiso 1 1 calc R . . . .
C7 C 1.1119(3) 1.0386(3) 0.8509(3) 0.0416(10) Uani 1 1 d . . . . .
H7 H 1.105004 1.069303 0.809285 0.050 Uiso 1 1 calc R . . . .
C55 C 0.4574(3) 0.1593(4) 0.9299(2) 0.0375(9) Uani 1 1 d . . . . .
H55 H 0.426333 0.087992 0.940351 0.045 Uiso 1 1 calc R . . . .
C26 C 1.0822(4) 0.8117(4) 0.6064(3) 0.0465(11) Uani 1 1 d . . . . .
H26 H 1.107832 0.815386 0.556359 0.056 Uiso 1 1 calc R . . . .
C14 C 1.3382(3) 0.6159(3) 0.7917(2) 0.0316(8) Uani 1 1 d . . . . .
H14 H 1.348378 0.546492 0.779799 0.038 Uiso 1 1 calc R . . . .
C8 C 1.1425(4) 1.1105(3) 0.9347(3) 0.0497(12) Uani 1 1 d . . . . .
H8 H 1.157115 1.190108 0.949572 0.060 Uiso 1 1 calc R . . . .
C25 C 1.1351(4) 0.8950(4) 0.6848(3) 0.0449(10) Uani 1 1 d . . . . .
H25 H 1.203610 0.968188 0.698229 0.054 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
I1 Cu3 2.6276(5) . ?
I1 Cu4 2.6315(5) . ?
I2 Cu3 2.6258(5) . ?
I2 Cu4 2.6608(5) . ?
Cu3 Cu4 2.9585(7) . ?
Cu3 P46 2.2287(8) . ?
Cu3 N36 2.130(2) . ?
Cu4 P11 2.2357(9) . ?
Cu4 N28 2.159(3) . ?
P46 C47 1.825(3) . ?
P46 C53 1.821(3) . ?
P46 C40 1.836(3) . ?
P11 C12 1.832(3) . ?
P11 C18 1.819(3) . ?
P11 C5 1.828(3) . ?
N28 N24 1.377(4) . ?
N28 C27 1.348(4) . ?
N36 N35 1.374(4) . ?
N36 C37 1.344(4) . ?
N35 C45 1.436(4) . ?
N35 C39 1.370(4) . ?
C12 C13 1.390(4) . ?
C12 C17 1.391(5) . ?
N24 C6 1.436(5) . ?
N24 C25 1.357(5) . ?
C18 C23 1.398(5) . ?
C18 C19 1.401(5) . ?
C47 C52 1.386(5) . ?
C47 C48 1.398(5) . ?
C5 C6 1.392(5) . ?
C5 C10 1.398(5) . ?
C53 C58 1.399(4) . ?
C53 C54 1.391(4) . ?
C22 C23 1.397(4) . ?
C22 C21 1.379(5) . ?
C37 C33 1.461(5) . ?
C37 C38 1.409(4) . ?
C33 C32 1.403(4) . ?
C33 C34 1.386(4) . ?
C52 C51 1.396(4) . ?
C40 C45 1.407(4) . ?
C40 C41 1.398(4) . ?
C29 C30 1.399(5) . ?
C29 C27 1.460(5) . ?
C29 C34 1.404(4) . ?
C15 C16 1.388(5) . ?
C15 C14 1.385(6) . ?
C9 C10 1.395(5) . ?
C9 C8 1.364(7) . ?
C13 C14 1.397(5) . ?
C44 C45 1.382(4) . ?
C44 C43 1.385(5) . ?
C6 C7 1.398(5) . ?
C32 C31 1.396(5) . ?
C30 C31 1.382(5) . ?
C38 C39 1.370(5) . ?
C27 C26 1.408(5) . ?
C50 C51 1.377(6) . ?
C50 C49 1.376(6) . ?
C43 C42 1.390(5) . ?
C56 C57 1.376(6) . ?
C56 C55 1.376(6) . ?
C58 C57 1.394(5) . ?
C48 C49 1.390(5) . ?
C21 C20 1.389(6) . ?
C42 C41 1.389(5) . ?
C19 C20 1.389(5) . ?
C16 C17 1.384(5) . ?
C54 C55 1.393(4) . ?
C7 C8 1.379(7) . ?
C26 C25 1.356(6) . ?

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
Cu3 I1 Cu4 68.465(15) . . ?
Cu3 I2 Cu4 68.057(15) . . ?
I1 Cu3 Cu4 55.830(13) . . ?
I2 Cu3 I1 111.739(17) . . ?
I2 Cu3 Cu4 56.534(13) . . ?
P46 Cu3 I1 113.55(2) . . ?
P46 Cu3 I2 114.91(2) . . ?
P46 Cu3 Cu4 144.26(3) . . ?
N36 Cu3 I1 114.77(7) . . ?
N36 Cu3 I2 108.04(7) . . ?
N36 Cu3 Cu4 123.27(7) . . ?
N36 Cu3 P46 92.44(7) . . ?
I1 Cu4 I2 110.505(17) . . ?
I1 Cu4 Cu3 55.705(13) . . ?
I2 Cu4 Cu3 55.410(13) . . ?
P11 Cu4 I1 117.07(3) . . ?
P11 Cu4 I2 115.38(3) . . ?
P11 Cu4 Cu3 147.93(3) . . ?
N28 Cu4 I1 118.21(8) . . ?
N28 Cu4 I2 103.10(7) . . ?
N28 Cu4 Cu3 120.83(7) . . ?
N28 Cu4 P11 90.66(8) . . ?
C47 P46 Cu3 116.46(10) . . ?
C47 P46 C40 103.27(14) . . ?
C53 P46 Cu3 122.75(11) . . ?
C53 P46 C47 104.50(14) . . ?
C53 P46 C40 102.54(14) . . ?
C40 P46 Cu3 104.80(10) . . ?
C12 P11 Cu4 119.01(10) . . ?
C18 P11 Cu4 120.39(11) . . ?
C18 P11 C12 104.11(14) . . ?
C18 P11 C5 104.09(14) . . ?
C5 P11 Cu4 104.72(11) . . ?
C5 P11 C12 102.03(14) . . ?
N24 N28 Cu4 121.4(2) . . ?
C27 N28 Cu4 126.0(2) . . ?
C27 N28 N24 105.1(3) . . ?
N35 N36 Cu3 122.75(18) . . ?
C37 N36 Cu3 128.7(2) . . ?
C37 N36 N35 104.9(2) . . ?
N36 N35 C45 124.7(2) . . ?
C39 N35 N36 111.3(2) . . ?
C39 N35 C45 123.4(3) . . ?
C13 C12 P11 118.6(3) . . ?
C13 C12 C17 118.7(3) . . ?
C17 C12 P11 122.6(2) . . ?
N28 N24 C6 123.6(3) . . ?
C25 N24 N28 110.4(3) . . ?
C25 N24 C6 125.7(3) . . ?
C23 C18 P11 116.9(2) . . ?
C23 C18 C19 119.3(3) . . ?
C19 C18 P11 123.7(3) . . ?
C52 C47 P46 123.5(2) . . ?
C52 C47 C48 118.6(3) . . ?
C48 C47 P46 117.7(3) . . ?
C6 C5 P11 121.0(2) . . ?
C6 C5 C10 117.4(3) . . ?
C10 C5 P11 121.6(3) . . ?
C58 C53 P46 116.5(2) . . ?
C54 C53 P46 124.5(2) . . ?
C54 C53 C58 118.9(3) . . ?
C21 C22 C23 119.9(4) . . ?
N36 C37 C33 122.2(3) . . ?
N36 C37 C38 111.0(3) . . ?
C38 C37 C33 126.8(3) . . ?
C32 C33 C37 119.5(3) . . ?
C34 C33 C37 120.8(3) . . ?
C34 C33 C32 119.7(3) . . ?
C47 C52 C51 120.9(3) . . ?
C45 C40 P46 121.8(2) . . ?
C41 C40 P46 120.9(2) . . ?
C41 C40 C45 117.3(3) . . ?
C22 C23 C18 120.3(3) . . ?
C30 C29 C27 119.7(3) . . ?
C30 C29 C34 119.6(3) . . ?
C34 C29 C27 120.7(3) . . ?
C14 C15 C16 119.2(3) . . ?
C8 C9 C10 120.2(4) . . ?
C12 C13 C14 120.2(3) . . ?
C45 C44 C43 121.2(3) . . ?
C5 C6 N24 122.2(3) . . ?
C5 C6 C7 121.2(4) . . ?
C7 C6 N24 116.4(3) . . ?
C40 C45 N35 123.7(3) . . ?
C44 C45 N35 115.6(3) . . ?
C44 C45 C40 120.7(3) . . ?
C31 C32 C33 120.0(3) . . ?
C31 C30 C29 120.3(3) . . ?
C39 C38 C37 105.9(3) . . ?
N28 C27 C29 121.6(3) . . ?
N28 C27 C26 110.6(3) . . ?
C26 C27 C29 127.8(3) . . ?
C49 C50 C51 119.5(3) . . ?
N35 C39 C38 106.9(3) . . ?
C33 C34 C29 120.2(3) . . ?
C44 C43 C42 119.1(3) . . ?
C55 C56 C57 120.2(3) . . ?
C57 C58 C53 120.2(4) . . ?
C49 C48 C47 119.8(4) . . ?
C9 C10 C5 121.1(4) . . ?
C22 C21 C20 120.3(3) . . ?
C30 C31 C32 120.2(3) . . ?
C41 C42 C43 119.8(3) . . ?
C20 C19 C18 119.8(3) . . ?
C17 C16 C15 120.3(4) . . ?
C42 C41 C40 121.9(3) . . ?
C16 C17 C12 121.0(3) . . ?
C53 C54 C55 120.2(3) . . ?
C50 C51 C52 120.0(4) . . ?
C56 C57 C58 120.2(4) . . ?
C50 C49 C48 121.0(4) . . ?
C21 C20 C19 120.4(3) . . ?
C8 C7 C6 119.7(4) . . ?
C56 C55 C54 120.4(3) . . ?
C25 C26 C27 105.5(3) . . ?
C15 C14 C13 120.5(3) . . ?
C9 C8 C7 120.4(3) . . ?
C26 C25 N24 108.5(3) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 321 86 Et2O

_platon_squeeze_void_probe_radius 1.20
_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 3.486
_oxdiff_exptl_absorpt_empirical_full_min 0.646
