# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

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

data_cuxpy-0106-2_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2116862'
loop_
_audit_author_name
_audit_author_address
'Sae Kondo'
;Kawansei Gakuin University
Japan
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-03-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H37 Cu I N O P2, 1.5(O), 0.25(C5 N)'
_chemical_formula_sum            'C45.25 H41.25 Cu I N1.25 O2.50 P2'
_chemical_formula_weight         894.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         C44H37CuINOP2
_chemical_oxdiff_usercomment     '150 K'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.03410(10)
_cell_length_b                   17.03260(10)
_cell_length_c                   21.4201(3)
_cell_angle_alpha                100.4720(10)
_cell_angle_beta                 104.6700(10)
_cell_angle_gamma                90.0430(10)
_cell_volume                     4171.59(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24775
_cell_measurement_temperature    150
_cell_measurement_theta_max      75.7130
_cell_measurement_theta_min      2.6260
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.152
_exptl_absorpt_coefficient_mu    7.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1814
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27386
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.903
_diffrn_reflns_theta_min         2.171
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -86.00   0.50    1.26    --  -42.80-131.00-136.00   50
  2  ω   -137.00-112.00   0.50    1.66    --  -84.50-131.00-136.00   50
  3  ω   -114.00 -75.00   0.50    1.26    --  -42.80-138.00  48.00   78
  4  ω   -114.00 -14.00   0.50    1.26    --  -42.80 -77.00  60.00  200
  5  ω     35.00  62.00   0.50    1.26    --   42.80-138.00  48.00   54
  6  ω    101.00 127.00   0.50    1.66    --  108.63-138.00  48.00   52
  7  ω     71.00  96.00   0.50    1.66    --  108.63-138.00  48.00   50
  8  ω     63.00 116.00   0.50    1.66    --  108.63-125.00   0.00  106
  9  ω     60.00 114.00   0.50    1.66    --  108.63-125.00  90.00  108
 10  ω     86.00 116.00   0.50    1.66    --  108.63-125.00 150.00   60
 11  ω     65.00  91.00   0.50    1.66    --  108.63 -94.00 150.00   52
 12  ω     35.00  65.00   0.50    1.66    --  108.63 -30.00  90.00   60
 13  ω     36.00  62.00   0.50    1.66    --  108.63 -30.00  30.00   52
 14  ω     37.00  74.00   0.50    1.66    --  108.63 -61.00   0.00   74
 15  ω     87.00 130.00   0.50    1.66    --  108.63 -61.00   0.00   86
 16  ω     91.00 149.00   0.50    1.66    --  108.63 -15.00 -90.00  116
 17  ω    106.00 132.00   0.50    1.66    --  108.63 -61.00-180.00   52
 18  ω     52.00 121.00   0.50    1.66    --  108.63-131.00-136.00  138
 19  ω     58.00  86.00   0.50    1.66    --  108.63 -61.00-180.00   56
 20  ω     54.00  94.00   0.50    1.66    --  108.63 -94.00-120.00   80
 21  ω     41.00  78.00   0.50    1.66    --  108.63 -45.00-180.00   74
 22  ω     30.00  66.00   0.50    1.66    --  108.63 -30.00-120.00   72
 23  ω     40.00  81.00   0.50    1.66    --  108.63 -15.00 -90.00   82
 24  ω     30.00  65.00   0.50    1.66    --  108.63 -30.00 -30.00   70
 25  ω     37.00 131.00   0.50    1.66    --  108.63 -77.00   0.00  188
 26  ω     85.00 122.00   0.50    1.66    --  108.63  30.00  90.00   74
 27  ω    130.00 178.00   0.50    1.66    --  108.63  30.00  90.00   96
 28  ω     96.00 121.00   0.50    1.66    --  108.63 138.00 110.00   50
 29  ω     73.00  99.00   0.50    1.26    --   42.80 138.00 110.00   52
 30  ω     68.00 114.00   0.50    1.26    --   42.80 131.00 -64.00   92
 31  ω    107.00 133.00   0.50    1.66    --  108.63 131.00 -64.00   52
 32  ω     36.00  73.00   0.50    1.26    --   42.80 -19.00-180.00   74
 33  ω     34.00  64.00   0.50    1.66    --  108.63 -30.00 -90.00   60
 34  ω     33.00  58.00   0.50    1.66    --  108.63 -45.00 -90.00   50
 35  ω     31.00  64.00   0.50    1.66    --  108.63 -30.00-150.00   66
 36  ω     35.00 105.00   0.50    1.66    --  108.63 -94.00 -90.00  140
 37  ω     42.00  99.00   0.50    1.26    --   42.80-131.00-136.00  114
 38  ω     35.00  61.00   0.50    1.66    --  108.63 -30.00 -60.00   52
 39  ω     33.00  78.00   0.50    1.66    --  108.63 -45.00  90.00   90
 40  ω     33.00  70.00   0.50    1.66    --  108.63 -45.00 150.00   74
 41  ω     34.00  64.00   0.50    1.66    --  108.63 -30.00 120.00   60
 42  ω     33.00  65.00   0.50    1.66    --  108.63 -30.00 150.00   64
 43  ω     45.00  70.00   0.50    1.66    --  108.63-125.00 150.00   50
 44  ω    -29.00  65.00   0.50    1.26    --   42.80 -37.00 -90.00  188
 45  ω    -36.00  30.00   0.50    1.26    --   42.80 -19.00-180.00  132
 46  ω    -83.00 -56.00   0.50    1.26    --  -42.80 131.00 -64.00   54
 47  ω    -91.00 -66.00   0.50    1.66    --  -84.50 131.00 -64.00   50
 48  ω    -94.00 -52.00   0.50    1.26    --  -42.80 138.00 110.00   84
 49  ω    -96.00 -71.00   0.50    1.66    --  -84.50 138.00 110.00   50
 50  ω   -145.00 -73.00   0.50    1.66    --  -84.50 -45.00  90.00  144
 51  ω   -113.00 -87.00   0.50    1.66    --  -84.50-138.00  48.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1182023000
_diffrn_orient_matrix_UB_12      0.0120762000
_diffrn_orient_matrix_UB_13      -0.0133128000
_diffrn_orient_matrix_UB_21      -0.0552002000
_diffrn_orient_matrix_UB_22      -0.0221261000
_diffrn_orient_matrix_UB_23      -0.0744893000
_diffrn_orient_matrix_UB_31      -0.0231313000
_diffrn_orient_matrix_UB_32      0.0885741000
_diffrn_orient_matrix_UB_33      -0.0019906000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23762
_reflns_number_total             27386
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         2.497
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         27386
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.033
_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)+(0.1135P)²+6.5961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1767
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8080(6)
 0.1920(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{C89, N3}
4. Uiso/Uaniso restraints and constraints
C89 \\sim C90 \\sim C91: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
Uanis(C89) = Uanis(N3)
5. Rigid body (RIGU) restrains
 C89, C90, C91
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C89(0.5) N3(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C88(H88), C29(H29), C82(H82), C60(H60), C67(H67), C23(H23), C78(H78),
 C14(H14), C33(H33), C56(H56), C25(H25), C58(H58), C31(H31), C32(H32), C59(H59),
  C15(H15), C24(H24), C68(H68), C12(H12), C35(H35), C16(H16), C38(H38),
 C11(H11), C39(H39), C30(H30), C53(H53), C55(H55), C81(H81), C79(H79), C80(H80),
  C6(H6), C2(H2), C10(H10), C87(H87), C8(H8), C4(H4), C48(H48), C46(H46),
 C76(H76), C83(H83), C44(H44), C72(H72), C52(H52), C74(H74), C86(H86), C43(H43),
  C37(H37), C85(H85), C40(H40), C5(H5), C54(H54), C50(H50), C84(H84), C42(H42),
 C73(H73), C49(H49), C36(H36), C3(H3), C9(H9), C75(H75), C41(H41), C47(H47)
7.b Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C64(H64A,H64B,H64C), C21(H21A,H21B,H21C), C20(H20A,H20B,
 H20C)
;
_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
I2 I 0.92179(3) 0.42837(2) 0.69099(2) 0.03483(11) Uani 1 1 d . . . . .
I1 I 0.57383(3) 0.04342(2) 0.31341(2) 0.03557(11) Uani 1 1 d . . . . .
Cu2 Cu 1.14371(7) 0.41269(5) 0.72982(4) 0.02626(17) Uani 1 1 d . . . . .
Cu1 Cu 0.34912(7) 0.02544(5) 0.26938(3) 0.02483(16) Uani 1 1 d . . . . .
P4 P 1.23772(11) 0.47906(8) 0.67417(6) 0.0240(2) Uani 1 1 d . . . . .
P2 P 0.26161(11) 0.12158(8) 0.32470(6) 0.0245(3) Uani 1 1 d . . . . .
P1 P 0.30786(12) 0.01835(8) 0.15938(6) 0.0259(3) Uani 1 1 d . . . . .
P3 P 1.18971(12) 0.45113(8) 0.84041(6) 0.0267(3) Uani 1 1 d . . . . .
C26 C 0.1083(5) 0.0972(3) 0.3115(3) 0.0294(11) Uani 1 1 d . . . . .
O1 O 0.1015(3) 0.0741(2) 0.19837(17) 0.0266(7) Uani 1 1 d . . . . .
O2 O 1.3969(3) 0.4854(2) 0.80132(17) 0.0274(7) Uani 1 1 d . . . . .
N1 N 0.3020(4) -0.0839(3) 0.2886(2) 0.0320(10) Uani 1 1 d . . . . .
O5 O 0.7945(5) 0.1076(3) 0.5075(2) 0.0594(14) Uani 1 1 d . . . . .
O4 O 0.8536(5) 0.2577(4) 0.4867(3) 0.075(2) Uani 1 1 d . . . . .
C69 C 1.3882(5) 0.4555(3) 0.6878(2) 0.0259(10) Uani 1 1 d . . . . .
C28 C 0.2600(5) 0.2205(3) 0.3038(2) 0.0268(10) Uani 1 1 d . . . . .
N2 N 1.1693(4) 0.2911(3) 0.7051(2) 0.0329(10) Uani 1 1 d . . . . .
C1 C 0.3345(5) 0.1118(3) 0.1334(3) 0.0312(11) Uani 1 1 d . . . . .
C70 C 1.4527(5) 0.4591(3) 0.7522(3) 0.0261(10) Uani 1 1 d . . . . .
C77 C 1.2444(5) 0.5882(3) 0.6934(2) 0.0261(10) Uani 1 1 d . . . . .
C27 C 0.0442(5) 0.0705(3) 0.2470(3) 0.0266(10) Uani 1 1 d . . . . .
C88 C 1.4446(5) 0.4301(3) 0.6385(3) 0.0305(11) Uani 1 1 d . . . . .
H88 H 1.405075 0.428262 0.593799 0.037 Uiso 1 1 calc R U . . .
C29 C 0.1705(5) 0.2717(4) 0.3078(3) 0.0365(13) Uani 1 1 d . . . . .
H29 H 0.105821 0.254755 0.320630 0.044 Uiso 1 1 calc R U . . .
C57 C 1.3374(5) 0.4354(3) 0.8839(2) 0.0294(11) Uani 1 1 d . . . . .
C82 C 1.3279(6) 0.6341(4) 0.6799(4) 0.0421(14) Uani 1 1 d . . . . .
H82 H 1.386716 0.608629 0.662552 0.051 Uiso 1 1 calc R U . . .
C18 C 0.0706(5) 0.0139(3) 0.1435(2) 0.0285(11) Uani 1 1 d . . . . .
C34 C 0.3116(5) 0.1402(3) 0.4144(3) 0.0305(11) Uani 1 1 d . . . . .
O3 O 0.6194(5) 0.2180(5) 0.4838(3) 0.077(2) Uani 1 1 d . . . . .
C60 C 1.5651(5) 0.3945(4) 0.9352(3) 0.0366(12) Uani 1 1 d . . . . .
H60 H 1.641007 0.379369 0.952549 0.044 Uiso 1 1 calc R U . . .
C67 C 1.6188(5) 0.4112(3) 0.7194(3) 0.0331(12) Uani 1 1 d . . . . .
H67 H 1.696393 0.396015 0.729271 0.040 Uiso 1 1 calc R U . . .
C23 C -0.1218(5) 0.0414(4) 0.2805(3) 0.0351(12) Uani 1 1 d . . . . .
H23 H -0.199416 0.021888 0.270835 0.042 Uiso 1 1 calc R U . . .
C51 C 1.1082(5) 0.4006(3) 0.8843(3) 0.0306(11) Uani 1 1 d . . . . .
C78 C 1.1601(5) 0.6274(4) 0.7204(3) 0.0346(12) Uani 1 1 d . . . . .
H78 H 1.102647 0.597077 0.730189 0.041 Uiso 1 1 calc R U . . .
C14 C 0.1287(5) -0.0734(4) 0.0585(3) 0.0349(12) Uani 1 1 d . . . . .
H14 H 0.185908 -0.093097 0.037078 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3879(5) -0.0522(3) 0.1149(2) 0.0289(11) Uani 1 1 d . . . . .
C33 C 0.3534(5) 0.2465(3) 0.2837(3) 0.0326(12) Uani 1 1 d . . . . .
H33 H 0.414032 0.211786 0.279811 0.039 Uiso 1 1 calc R U . . .
C56 C 1.0956(6) 0.4338(4) 0.9467(3) 0.0395(13) Uani 1 1 d . . . . .
H56 H 1.126577 0.486311 0.966999 0.047 Uiso 1 1 calc R U . . .
C66 C 1.5667(5) 0.4367(3) 0.7701(3) 0.0296(11) Uani 1 1 d . . . . .
C13 C 0.1585(5) -0.0142(3) 0.1151(2) 0.0287(11) Uani 1 1 d . . . . .
C25 C 0.0526(5) 0.0952(4) 0.3609(3) 0.0345(12) Uani 1 1 d . . . . .
H25 H 0.092979 0.112354 0.405648 0.041 Uiso 1 1 calc R U . . .
C62 C 1.4267(5) 0.4489(3) 0.8555(2) 0.0279(11) Uani 1 1 d . . . . .
C58 C 1.3677(5) 0.4015(4) 0.9408(3) 0.0352(12) Uani 1 1 d . . . . .
H58 H 1.310359 0.391123 0.962060 0.042 Uiso 1 1 calc R U . . .
C45 C 1.1693(5) 0.5563(3) 0.8696(3) 0.0326(12) Uani 1 1 d . . . . .
C31 C 0.2693(6) 0.3728(4) 0.2746(3) 0.0404(14) Uani 1 1 d . . . . .
H31 H 0.273015 0.425194 0.265539 0.049 Uiso 1 1 calc R U . . .
C22 C -0.0698(5) 0.0426(3) 0.2296(3) 0.0303(11) Uani 1 1 d . . . . .
C17 C -0.0439(5) -0.0168(3) 0.1203(3) 0.0307(11) Uani 1 1 d . . . . .
C63 C 1.6287(5) 0.4462(4) 0.8426(3) 0.0370(13) Uani 1 1 d . . . . .
C32 C 0.3582(6) 0.3223(4) 0.2692(3) 0.0411(14) Uani 1 1 d . . . . .
H32 H 0.421990 0.339585 0.255705 0.049 Uiso 1 1 calc R U . . .
C59 C 1.4796(6) 0.3831(4) 0.9659(3) 0.0398(13) Uani 1 1 d . . . . .
H59 H 1.498598 0.362105 1.005217 0.048 Uiso 1 1 calc R U . . .
C15 C 0.0161(6) -0.1036(4) 0.0336(3) 0.0404(14) Uani 1 1 d . . . . .
H15 H -0.003399 -0.143348 -0.005298 0.048 Uiso 1 1 calc R U . . .
C19 C -0.1319(5) 0.0175(4) 0.1567(3) 0.0361(13) Uani 1 1 d . . . . .
C24 C -0.0620(6) 0.0683(4) 0.3448(3) 0.0434(15) Uani 1 1 d . . . . .
H24 H -0.099644 0.068369 0.378769 0.052 Uiso 1 1 calc R U . . .
C68 C 1.5580(5) 0.4077(4) 0.6542(3) 0.0380(13) Uani 1 1 d . . . . .
H68 H 1.594338 0.389660 0.620014 0.046 Uiso 1 1 calc R U . . .
C71 C 1.1846(5) 0.4562(4) 0.5849(3) 0.0319(11) Uani 1 1 d . . . . .
C12 C 0.4040(6) -0.0461(4) 0.0539(3) 0.0374(13) Uani 1 1 d . . . . .
H12 H 0.373623 -0.002507 0.034052 0.045 Uiso 1 1 calc R U . . .
C61 C 1.5397(5) 0.4284(3) 0.8787(3) 0.0317(11) Uani 1 1 d . . . . .
C35 C 0.3124(7) 0.2136(4) 0.4539(3) 0.0509(18) Uani 1 1 d . . . . .
H35 H 0.292057 0.259427 0.434726 0.061 Uiso 1 1 calc R U . . .
C16 C -0.0686(5) -0.0764(4) 0.0647(3) 0.0380(13) Uani 1 1 d . . . . .
H16 H -0.144760 -0.099152 0.047481 0.046 Uiso 1 1 calc R U . . .
C38 C 0.3736(7) 0.0821(5) 0.5114(3) 0.0538(18) Uani 1 1 d . . . . .
H38 H 0.393052 0.036482 0.530910 0.065 Uiso 1 1 calc R U . . .
C11 C 0.4633(6) -0.1022(4) 0.0213(3) 0.0433(15) Uani 1 1 d . . . . .
H11 H 0.473522 -0.097144 -0.020384 0.052 Uiso 1 1 calc R U . . .
C39 C 0.3447(7) 0.0745(4) 0.4440(3) 0.0465(16) Uani 1 1 d . . . . .
H39 H 0.347211 0.023793 0.417405 0.056 Uiso 1 1 calc R U . . .
C30 C 0.1760(6) 0.3474(4) 0.2931(3) 0.0402(14) Uani 1 1 d . . . . .
H30 H 0.114746 0.382011 0.295714 0.048 Uiso 1 1 calc R U . . .
C53 C 1.0031(7) 0.2811(5) 0.8880(4) 0.0535(18) Uani 1 1 d . . . . .
H53 H 0.972908 0.228324 0.868442 0.064 Uiso 1 1 calc R U . . .
C55 C 1.0386(6) 0.3912(4) 0.9792(3) 0.0430(15) Uani 1 1 d . . . . .
H55 H 1.031732 0.414053 1.021849 0.052 Uiso 1 1 calc R U . . .
C81 C 1.3260(6) 0.7169(4) 0.6918(4) 0.0520(18) Uani 1 1 d . . . . .
H81 H 1.383060 0.747842 0.682143 0.062 Uiso 1 1 calc R U . . .
C65 C 1.6703(7) 0.5349(5) 0.8676(3) 0.0546(19) Uani 1 1 d . . . . .
H65A H 1.728916 0.547709 0.845975 0.082 Uiso 1 1 calc R U . . .
H65B H 1.703404 0.544158 0.915219 0.082 Uiso 1 1 calc R U . . .
H65C H 1.605163 0.568960 0.857361 0.082 Uiso 1 1 calc R U . . .
C79 C 1.1602(6) 0.7089(4) 0.7326(3) 0.0407(14) Uani 1 1 d . . . . .
H79 H 1.103480 0.734604 0.751699 0.049 Uiso 1 1 calc R U . . .
C80 C 1.2414(6) 0.7546(4) 0.7176(3) 0.0458(15) Uani 1 1 d . . . . .
H80 H 1.239027 0.811217 0.724880 0.055 Uiso 1 1 calc R U . . .
C6 C 0.2482(7) 0.1539(4) 0.1004(3) 0.0452(15) Uani 1 1 d . . . . .
H6 H 0.170444 0.134650 0.090431 0.054 Uiso 1 1 calc R U . . .
C2 C 0.4486(6) 0.1413(4) 0.1505(3) 0.0393(13) Uani 1 1 d . . . . .
H2 H 0.507918 0.113506 0.174626 0.047 Uiso 1 1 calc R U . . .
C10 C 0.5076(6) -0.1657(4) 0.0503(3) 0.0462(16) Uani 1 1 d . . . . .
H10 H 0.548897 -0.204273 0.028586 0.055 Uiso 1 1 calc R U . . .
C87 C 1.2681(7) 0.2595(4) 0.7316(3) 0.0471(16) Uani 1 1 d . . . . .
H87 H 1.325496 0.293046 0.764230 0.056 Uiso 1 1 calc R U . . .
C8 C 0.4334(6) -0.1167(4) 0.1430(3) 0.0391(13) Uani 1 1 d . . . . .
H8 H 0.424282 -0.121964 0.184806 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3875(8) 0.2523(4) 0.0974(4) 0.056(2) Uani 1 1 d . . . . .
H4 H 0.405128 0.300103 0.084279 0.068 Uiso 1 1 calc R U . . .
C64 C 1.7310(6) 0.3927(6) 0.8540(4) 0.061(2) Uani 1 1 d . . . . .
H64A H 1.703307 0.336483 0.841529 0.091 Uiso 1 1 calc R U . . .
H64B H 1.772892 0.404177 0.900542 0.091 Uiso 1 1 calc R U . . .
H64C H 1.782498 0.403076 0.827228 0.091 Uiso 1 1 calc R U . . .
C48 C 1.1281(8) 0.7156(4) 0.9104(3) 0.057(2) Uani 1 1 d . . . . .
H48 H 1.114024 0.769794 0.925261 0.069 Uiso 1 1 calc R U . . .
C21 C -0.1745(7) 0.0946(5) 0.1307(4) 0.0512(17) Uani 1 1 d . . . . .
H21A H -0.211143 0.080853 0.083449 0.077 Uiso 1 1 calc R U . . .
H21B H -0.108919 0.132459 0.138426 0.077 Uiso 1 1 calc R U . . .
H21C H -0.230225 0.118953 0.153741 0.077 Uiso 1 1 calc R U . . .
C46 C 1.2594(7) 0.6117(4) 0.9019(3) 0.0455(15) Uani 1 1 d . . . . .
H46 H 1.336013 0.594690 0.909789 0.055 Uiso 1 1 calc R U . . .
C76 C 1.1495(7) 0.3787(4) 0.5557(3) 0.0509(17) Uani 1 1 d . . . . .
H76 H 1.154787 0.338632 0.581780 0.061 Uiso 1 1 calc R U . . .
C83 C 1.0910(6) 0.2426(4) 0.6581(4) 0.0489(16) Uani 1 1 d . . . . .
H83 H 1.020236 0.263724 0.638703 0.059 Uiso 1 1 calc R U . . .
C44 C 0.1925(6) -0.1104(4) 0.2710(4) 0.0495(17) Uani 1 1 d . . . . .
H44 H 0.136573 -0.080287 0.246920 0.059 Uiso 1 1 calc R U . . .
C72 C 1.1721(8) 0.5135(5) 0.5455(3) 0.057(2) Uani 1 1 d . . . . .
H72 H 1.195191 0.567787 0.564537 0.068 Uiso 1 1 calc R U . . .
C52 C 1.0593(6) 0.3247(4) 0.8546(3) 0.0417(14) Uani 1 1 d . . . . .
H52 H 1.064095 0.302323 0.811460 0.050 Uiso 1 1 calc R U . . .
C74 C 1.0931(7) 0.4137(6) 0.4490(3) 0.066(3) Uani 1 1 d . . . . .
H74 H 1.062133 0.399131 0.402861 0.079 Uiso 1 1 calc R U . . .
C86 C 1.2900(7) 0.1795(5) 0.7134(4) 0.0526(18) Uani 1 1 d . . . . .
H86 H 1.360507 0.159126 0.734126 0.063 Uiso 1 1 calc R U . . .
C43 C 0.1570(8) -0.1793(5) 0.2863(4) 0.061(2) Uani 1 1 d . . . . .
H43 H 0.077739 -0.195832 0.273474 0.073 Uiso 1 1 calc R U . . .
C37 C 0.3742(7) 0.1557(5) 0.5500(3) 0.0533(18) Uani 1 1 d . . . . .
H37 H 0.396362 0.161481 0.596505 0.064 Uiso 1 1 calc R U . . .
C85 C 1.2104(8) 0.1307(4) 0.6658(5) 0.061(2) Uani 1 1 d . . . . .
H85 H 1.223543 0.075829 0.652813 0.074 Uiso 1 1 calc R U . . .
C40 C 0.3765(7) -0.1273(4) 0.3215(5) 0.060(2) Uani 1 1 d . . . . .
H40 H 0.455668 -0.110666 0.333433 0.072 Uiso 1 1 calc R U . . .
C5 C 0.2737(9) 0.2228(5) 0.0820(4) 0.059(2) Uani 1 1 d . . . . .
H5 H 0.213931 0.250812 0.058520 0.071 Uiso 1 1 calc R U . . .
C54 C 0.9916(6) 0.3152(5) 0.9496(3) 0.0488(17) Uani 1 1 d . . . . .
H54 H 0.951236 0.286394 0.971766 0.059 Uiso 1 1 calc R U . . .
C20 C -0.2338(6) -0.0415(5) 0.1456(4) 0.057(2) Uani 1 1 d . . . . .
H20A H -0.288018 -0.017472 0.169911 0.086 Uiso 1 1 calc R U . . .
H20B H -0.206171 -0.090443 0.161124 0.086 Uiso 1 1 calc R U . . .
H20C H -0.272499 -0.054563 0.098600 0.086 Uiso 1 1 calc R U . . .
C50 C 1.0564(6) 0.5824(4) 0.8561(3) 0.0405(14) Uani 1 1 d . . . . .
H50 H 0.993814 0.545665 0.833017 0.049 Uiso 1 1 calc R U . . .
C84 C 1.1088(8) 0.1635(5) 0.6367(5) 0.067(2) Uani 1 1 d . . . . .
H84 H 1.052179 0.131589 0.602267 0.081 Uiso 1 1 calc R U . . .
C42 C 0.2351(8) -0.2238(5) 0.3198(5) 0.066(2) Uani 1 1 d . . . . .
H42 H 0.212582 -0.273129 0.328867 0.080 Uiso 1 1 calc R U . . .
C73 C 1.1258(10) 0.4916(7) 0.4779(4) 0.081(3) Uani 1 1 d . . . . .
H73 H 1.116710 0.531331 0.451323 0.097 Uiso 1 1 calc R U . . .
C49 C 1.0367(7) 0.6622(4) 0.8764(3) 0.0503(17) Uani 1 1 d . . . . .
H49 H 0.960509 0.680099 0.867111 0.060 Uiso 1 1 calc R U . . .
C36 C 0.3430(9) 0.2208(5) 0.5217(3) 0.064(2) Uani 1 1 d . . . . .
H36 H 0.342148 0.271526 0.548732 0.076 Uiso 1 1 calc R U . . .
C3 C 0.4745(7) 0.2120(4) 0.1319(4) 0.0499(17) Uani 1 1 d . . . . .
H3 H 0.551901 0.232382 0.142864 0.060 Uiso 1 1 calc R U . . .
C9 C 0.4922(7) -0.1733(4) 0.1100(3) 0.0501(17) Uani 1 1 d . . . . .
H9 H 0.521841 -0.217545 0.129166 0.060 Uiso 1 1 calc R U . . .
C75 C 1.1057(8) 0.3583(6) 0.4874(4) 0.066(2) Uani 1 1 d . . . . .
H75 H 1.084476 0.303956 0.467662 0.079 Uiso 1 1 calc R U . . .
C41 C 0.3446(9) -0.1966(6) 0.3396(6) 0.092(4) Uani 1 1 d . . . . .
H41 H 0.400625 -0.224443 0.365959 0.110 Uiso 1 1 calc R U . . .
C47 C 1.2403(8) 0.6908(4) 0.9228(4) 0.0547(19) Uani 1 1 d . . . . .
H47 H 1.302938 0.727763 0.945329 0.066 Uiso 1 1 calc R U . . .
C90 C 1.4804(16) 0.4190(10) 0.4581(7) 0.117(5) Uani 1 1 d . U . . .
C91 C 1.3975(15) 0.4761(10) 0.4563(6) 0.114(4) Uani 1 1 d . U . . .
C89 C 1.5809(14) 0.4479(8) 0.5034(6) 0.118(4) Uani 0.5 1 d . U P A 1
N3 N 1.5809(14) 0.4479(8) 0.5034(6) 0.118(4) Uani 0.5 1 d . . P A 2


_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
I2 Cu2 2.6176(9) . ?
I1 Cu1 2.6265(8) . ?
Cu2 P4 2.2693(14) . ?
Cu2 P3 2.2622(14) . ?
Cu2 N2 2.085(5) . ?
Cu1 P2 2.2636(14) . ?
Cu1 P1 2.2620(14) . ?
Cu1 N1 2.086(5) . ?
P4 C69 1.817(5) . ?
P4 C77 1.827(5) . ?
P4 C71 1.824(5) . ?
P2 C26 1.830(6) . ?
P2 C28 1.818(5) . ?
P2 C34 1.829(5) . ?
P1 C1 1.833(6) . ?
P1 C7 1.824(6) . ?
P1 C13 1.839(6) . ?
P3 C57 1.830(6) . ?
P3 C51 1.829(6) . ?
P3 C45 1.825(6) . ?
C26 C27 1.395(7) . ?
C26 C25 1.393(7) . ?
O1 C27 1.396(6) . ?
O1 C18 1.382(6) . ?
O2 C70 1.395(6) . ?
O2 C62 1.383(6) . ?
N1 C44 1.330(8) . ?
N1 C40 1.310(9) . ?
C69 C70 1.391(7) . ?
C69 C88 1.400(7) . ?
C28 C29 1.397(8) . ?
C28 C33 1.399(8) . ?
N2 C87 1.340(8) . ?
N2 C83 1.342(9) . ?
C1 C6 1.380(9) . ?
C1 C2 1.396(9) . ?
C70 C66 1.400(8) . ?
C77 C82 1.389(8) . ?
C77 C78 1.402(8) . ?
C27 C22 1.386(8) . ?
C88 H88 0.9500 . ?
C88 C68 1.391(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(9) . ?
C57 C62 1.400(8) . ?
C57 C58 1.409(7) . ?
C82 H82 0.9500 . ?
C82 C81 1.389(9) . ?
C18 C13 1.392(8) . ?
C18 C17 1.406(8) . ?
C34 C35 1.375(9) . ?
C34 C39 1.395(9) . ?
C60 H60 0.9500 . ?
C60 C59 1.384(9) . ?
C60 C61 1.401(8) . ?
C67 H67 0.9500 . ?
C67 C66 1.392(7) . ?
C67 C68 1.393(9) . ?
C23 H23 0.9500 . ?
C23 C22 1.392(8) . ?
C23 C24 1.374(9) . ?
C51 C56 1.400(8) . ?
C51 C52 1.390(9) . ?
C78 H78 0.9500 . ?
C78 C79 1.364(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.396(7) . ?
C14 C15 1.385(9) . ?
C7 C12 1.391(7) . ?
C7 C8 1.394(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.386(8) . ?
C56 H56 0.9500 . ?
C56 C55 1.380(9) . ?
C66 C63 1.522(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.390(9) . ?
C62 C61 1.393(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.376(9) . ?
C45 C46 1.388(9) . ?
C45 C50 1.405(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(10) . ?
C31 C30 1.375(9) . ?
C22 C19 1.531(8) . ?
C17 C19 1.523(8) . ?
C17 C16 1.387(8) . ?
C63 C61 1.529(8) . ?
C63 C65 1.545(10) . ?
C63 C64 1.529(9) . ?
C32 H32 0.9500 . ?
C59 H59 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.389(9) . ?
C19 C21 1.555(9) . ?
C19 C20 1.529(9) . ?
C24 H24 0.9500 . ?
C68 H68 0.9500 . ?
C71 C76 1.371(9) . ?
C71 C72 1.388(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.386(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(9) . ?
C16 H16 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.376(9) . ?
C38 C37 1.370(11) . ?
C11 H11 0.9500 . ?
C11 C10 1.385(10) . ?
C39 H39 0.9500 . ?
C30 H30 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.399(9) . ?
C53 C54 1.383(10) . ?
C55 H55 0.9500 . ?
C55 C54 1.384(11) . ?
C81 H81 0.9500 . ?
C81 C80 1.382(10) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C79 H79 0.9500 . ?
C79 C80 1.384(10) . ?
C80 H80 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.363(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.366(10) . ?
C87 H87 0.9500 . ?
C87 C86 1.392(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(13) . ?
C4 C3 1.380(12) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.386(12) . ?
C48 C47 1.390(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.379(10) . ?
C76 H76 0.9500 . ?
C76 C75 1.401(10) . ?
C83 H83 0.9500 . ?
C83 C84 1.377(10) . ?
C44 H44 0.9500 . ?
C44 C43 1.371(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.393(10) . ?
C52 H52 0.9500 . ?
C74 H74 0.9500 . ?
C74 C73 1.369(15) . ?
C74 C75 1.345(14) . ?
C86 H86 0.9500 . ?
C86 C85 1.358(12) . ?
C43 H43 0.9500 . ?
C43 C42 1.352(13) . ?
C37 H37 0.9500 . ?
C37 C36 1.367(11) . ?
C85 H85 0.9500 . ?
C85 C84 1.392(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(10) . ?
C5 H5 0.9500 . ?
C54 H54 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C49 1.389(10) . ?
C84 H84 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.333(13) . ?
C73 H73 0.9500 . ?
C49 H49 0.9500 . ?
C36 H36 0.9500 . ?
C3 H3 0.9500 . ?
C9 H9 0.9500 . ?
C75 H75 0.9500 . ?
C41 H41 0.9500 . ?
C47 H47 0.9500 . ?
C90 C91 1.39(2) . ?
C90 C89 1.37(2) . ?
C90 N3 1.37(2) . ?
C91 C89 1.403(19) 2_866 ?

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
P4 Cu2 I2 110.34(4) . . ?
P3 Cu2 I2 105.38(5) . . ?
P3 Cu2 P4 116.80(6) . . ?
N2 Cu2 I2 106.17(15) . . ?
N2 Cu2 P4 107.89(14) . . ?
N2 Cu2 P3 109.77(14) . . ?
P2 Cu1 I1 111.08(5) . . ?
P1 Cu1 I1 106.80(5) . . ?
P1 Cu1 P2 115.68(6) . . ?
N1 Cu1 I1 106.55(15) . . ?
N1 Cu1 P2 107.33(14) . . ?
N1 Cu1 P1 109.02(14) . . ?
C69 P4 Cu2 112.28(17) . . ?
C69 P4 C77 103.0(2) . . ?
C69 P4 C71 103.1(2) . . ?
C77 P4 Cu2 117.68(17) . . ?
C71 P4 Cu2 115.5(2) . . ?
C71 P4 C77 103.5(3) . . ?
C26 P2 Cu1 112.45(19) . . ?
C28 P2 Cu1 117.58(18) . . ?
C28 P2 C26 102.0(3) . . ?
C28 P2 C34 104.3(2) . . ?
C34 P2 Cu1 116.59(19) . . ?
C34 P2 C26 101.8(2) . . ?
C1 P1 Cu1 114.98(17) . . ?
C1 P1 C13 105.3(3) . . ?
C7 P1 Cu1 116.35(18) . . ?
C7 P1 C1 102.2(2) . . ?
C7 P1 C13 101.5(2) . . ?
C13 P1 Cu1 114.78(17) . . ?
C57 P3 Cu2 116.10(17) . . ?
C51 P3 Cu2 116.34(19) . . ?
C51 P3 C57 101.0(2) . . ?
C45 P3 Cu2 114.81(17) . . ?
C45 P3 C57 104.4(3) . . ?
C45 P3 C51 102.2(3) . . ?
C27 C26 P2 117.4(4) . . ?
C25 C26 P2 125.4(4) . . ?
C25 C26 C27 116.9(5) . . ?
C18 O1 C27 115.5(4) . . ?
C62 O2 C70 115.5(4) . . ?
C44 N1 Cu1 120.8(4) . . ?
C40 N1 Cu1 122.3(5) . . ?
C40 N1 C44 116.8(6) . . ?
C70 C69 P4 118.1(4) . . ?
C70 C69 C88 116.3(5) . . ?
C88 C69 P4 125.5(4) . . ?
C29 C28 P2 122.9(4) . . ?
C29 C28 C33 118.7(5) . . ?
C33 C28 P2 118.4(4) . . ?
C87 N2 Cu2 121.5(5) . . ?
C87 N2 C83 117.2(6) . . ?
C83 N2 Cu2 121.1(4) . . ?
C6 C1 P1 123.3(5) . . ?
C6 C1 C2 120.1(6) . . ?
C2 C1 P1 116.5(5) . . ?
O2 C70 C66 118.9(5) . . ?
C69 C70 O2 116.3(5) . . ?
C69 C70 C66 124.7(5) . . ?
C82 C77 P4 122.2(4) . . ?
C82 C77 C78 118.6(5) . . ?
C78 C77 P4 119.1(4) . . ?
C26 C27 O1 115.8(5) . . ?
C22 C27 C26 124.2(5) . . ?
C22 C27 O1 120.1(5) . . ?
C69 C88 H88 119.6 . . ?
C68 C88 C69 120.8(5) . . ?
C68 C88 H88 119.6 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(6) . . ?
C30 C29 H29 119.9 . . ?
C62 C57 P3 118.8(4) . . ?
C62 C57 C58 116.3(5) . . ?
C58 C57 P3 124.5(4) . . ?
C77 C82 H82 119.8 . . ?
C77 C82 C81 120.4(6) . . ?
C81 C82 H82 119.8 . . ?
O1 C18 C13 116.4(5) . . ?
O1 C18 C17 119.9(5) . . ?
C13 C18 C17 123.7(5) . . ?
C35 C34 P2 124.1(5) . . ?
C35 C34 C39 118.6(5) . . ?
C39 C34 P2 117.3(5) . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0(6) . . ?
C61 C60 H60 120.0 . . ?
C66 C67 H67 119.8 . . ?
C66 C67 C68 120.4(5) . . ?
C68 C67 H67 119.8 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C24 C23 C22 120.7(6) . . ?
C56 C51 P3 123.2(5) . . ?
C52 C51 P3 118.0(4) . . ?
C52 C51 C56 118.8(5) . . ?
C77 C78 H78 119.8 . . ?
C79 C78 C77 120.4(6) . . ?
C79 C78 H78 119.8 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C13 120.3(5) . . ?
C12 C7 P1 123.7(5) . . ?
C12 C7 C8 118.1(5) . . ?
C8 C7 P1 118.2(4) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.7(6) . . ?
C32 C33 H33 119.6 . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.7(6) . . ?
C55 C56 H56 119.6 . . ?
C70 C66 C63 119.3(5) . . ?
C67 C66 C70 116.9(5) . . ?
C67 C66 C63 123.7(5) . . ?
C18 C13 P1 118.6(4) . . ?
C18 C13 C14 117.4(5) . . ?
C14 C13 P1 123.5(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.1(6) . . ?
C24 C25 H25 119.9 . . ?
O2 C62 C57 115.8(5) . . ?
O2 C62 C61 120.1(5) . . ?
C61 C62 C57 124.2(5) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.6(5) . . ?
C59 C58 H58 119.7 . . ?
C46 C45 P3 123.4(5) . . ?
C46 C45 C50 118.8(6) . . ?
C50 C45 P3 117.7(5) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(6) . . ?
C27 C22 C23 117.0(5) . . ?
C27 C22 C19 119.1(5) . . ?
C23 C22 C19 123.9(5) . . ?
C18 C17 C19 118.8(5) . . ?
C16 C17 C18 116.5(5) . . ?
C16 C17 C19 124.6(5) . . ?
C66 C63 C61 107.2(5) . . ?
C66 C63 C65 107.5(5) . . ?
C66 C63 C64 112.0(5) . . ?
C61 C63 C65 107.6(5) . . ?
C61 C63 C64 112.3(5) . . ?
C64 C63 C65 109.9(6) . . ?
C33 C32 C31 119.6(6) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C60 C59 H59 119.2 . . ?
C58 C59 C60 121.6(5) . . ?
C58 C59 H59 119.2 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C22 C19 C21 107.5(5) . . ?
C17 C19 C22 107.9(5) . . ?
C17 C19 C21 107.2(5) . . ?
C17 C19 C20 111.9(6) . . ?
C20 C19 C22 112.1(5) . . ?
C20 C19 C21 109.9(6) . . ?
C23 C24 C25 121.2(6) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C88 C68 C67 120.9(5) . . ?
C88 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C76 C71 P4 117.9(5) . . ?
C76 C71 C72 118.3(6) . . ?
C72 C71 P4 123.6(5) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.6(6) . . ?
C11 C12 H12 119.2 . . ?
C60 C61 C63 124.1(5) . . ?
C62 C61 C60 117.2(5) . . ?
C62 C61 C63 118.7(5) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(7) . . ?
C36 C35 H35 120.0 . . ?
C17 C16 C15 121.2(6) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.7(7) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.1(6) . . ?
C10 C11 H11 120.5 . . ?
C34 C39 H39 119.5 . . ?
C38 C39 C34 121.0(6) . . ?
C38 C39 H39 119.5 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(6) . . ?
C31 C30 H30 119.7 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C54 C53 C52 119.8(7) . . ?
C56 C55 H55 120.0 . . ?
C56 C55 C54 120.1(6) . . ?
C54 C55 H55 120.0 . . ?
C82 C81 H81 119.9 . . ?
C80 C81 C82 120.3(7) . . ?
C80 C81 H81 119.9 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C78 C79 H79 119.4 . . ?
C78 C79 C80 121.1(6) . . ?
C80 C79 H79 119.4 . . ?
C81 C80 C79 119.2(6) . . ?
C81 C80 H80 120.4 . . ?
C79 C80 H80 120.4 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.5(7) . . ?
C5 C6 H6 119.7 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(7) . . ?
C3 C2 H2 120.4 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.5(6) . . ?
C9 C10 H10 119.8 . . ?
N2 C87 H87 118.6 . . ?
N2 C87 C86 122.8(7) . . ?
C86 C87 H87 118.6 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(6) . . ?
C9 C8 H8 119.9 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(6) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C49 C48 H48 119.7 . . ?
C49 C48 C47 120.7(7) . . ?
C47 C48 H48 119.7 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.6(7) . . ?
C47 C46 H46 119.2 . . ?
C71 C76 H76 119.9 . . ?
C71 C76 C75 120.2(7) . . ?
C75 C76 H76 119.9 . . ?
N2 C83 H83 118.6 . . ?
N2 C83 C84 122.8(7) . . ?
C84 C83 H83 118.6 . . ?
N1 C44 H44 118.7 . . ?
N1 C44 C43 122.7(7) . . ?
C43 C44 H44 118.7 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0(8) . . ?
C73 C72 H72 120.0 . . ?
C51 C52 C53 120.3(6) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C73 C74 H74 120.7 . . ?
C75 C74 H74 120.7 . . ?
C75 C74 C73 118.7(7) . . ?
C87 C86 H86 120.1 . . ?
C85 C86 C87 119.8(7) . . ?
C85 C86 H86 120.1 . . ?
C44 C43 H43 120.1 . . ?
C42 C43 C44 119.8(8) . . ?
C42 C43 H43 120.1 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0(6) . . ?
C36 C37 H37 120.0 . . ?
C86 C85 H85 121.1 . . ?
C86 C85 C84 117.9(7) . . ?
C84 C85 H85 121.1 . . ?
N1 C40 H40 118.6 . . ?
N1 C40 C41 122.8(7) . . ?
C41 C40 H40 118.6 . . ?
C6 C5 C4 120.1(7) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C53 C54 C55 120.2(6) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C45 C50 H50 120.1 . . ?
C49 C50 C45 119.9(7) . . ?
C49 C50 H50 120.1 . . ?
C83 C84 C85 119.5(8) . . ?
C83 C84 H84 120.2 . . ?
C85 C84 H84 120.2 . . ?
C43 C42 H42 120.9 . . ?
C41 C42 C43 118.2(7) . . ?
C41 C42 H42 120.9 . . ?
C72 C73 H73 119.4 . . ?
C74 C73 C72 121.2(9) . . ?
C74 C73 H73 119.4 . . ?
C48 C49 C50 119.9(7) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(7) . . ?
C37 C36 H36 119.7 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 H3 120.1 . . ?
C10 C9 C8 120.5(7) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C76 C75 H75 119.2 . . ?
C74 C75 C76 121.6(8) . . ?
C74 C75 H75 119.2 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.6(8) . . ?
C42 C41 H41 120.2 . . ?
C48 C47 H47 120.5 . . ?
C46 C47 C48 119.0(7) . . ?
C46 C47 H47 120.5 . . ?
C89 C90 C91 110.8(16) . . ?
N3 C90 C91 110.8(16) . . ?
C90 C91 C89 122.3(16) . 2_866 ?
C90 C89 C91 126.9(17) . 2_866 ?
C90 N3 C91 126.9(17) . 2_866 ?

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
Cu2 P4 C69 C70 -48.9(5) . . . . ?
Cu2 P4 C69 C88 127.9(5) . . . . ?
Cu2 P4 C77 C82 158.3(4) . . . . ?
Cu2 P4 C77 C78 -24.1(5) . . . . ?
Cu2 P4 C71 C76 -37.9(6) . . . . ?
Cu2 P4 C71 C72 138.5(6) . . . . ?
Cu2 P3 C57 C62 38.5(5) . . . . ?
Cu2 P3 C57 C58 -133.8(4) . . . . ?
Cu2 P3 C51 C56 -157.0(4) . . . . ?
Cu2 P3 C51 C52 24.9(6) . . . . ?
Cu2 P3 C45 C46 -112.1(5) . . . . ?
Cu2 P3 C45 C50 65.2(5) . . . . ?
Cu2 N2 C87 C86 -176.4(6) . . . . ?
Cu2 N2 C83 C84 174.6(7) . . . . ?
Cu1 P2 C26 C27 -47.5(5) . . . . ?
Cu1 P2 C26 C25 125.6(5) . . . . ?
Cu1 P2 C28 C29 148.4(4) . . . . ?
Cu1 P2 C28 C33 -32.3(5) . . . . ?
Cu1 P2 C34 C35 148.3(6) . . . . ?
Cu1 P2 C34 C39 -35.4(6) . . . . ?
Cu1 P1 C1 C6 -113.8(5) . . . . ?
Cu1 P1 C1 C2 64.2(5) . . . . ?
Cu1 P1 C7 C12 -157.3(4) . . . . ?
Cu1 P1 C7 C8 24.1(5) . . . . ?
Cu1 P1 C13 C18 39.6(5) . . . . ?
Cu1 P1 C13 C14 -132.0(4) . . . . ?
Cu1 N1 C44 C43 -175.8(7) . . . . ?
Cu1 N1 C40 C41 174.1(9) . . . . ?
P4 C69 C70 O2 -3.7(6) . . . . ?
P4 C69 C70 C66 174.8(4) . . . . ?
P4 C69 C88 C68 -174.9(5) . . . . ?
P4 C77 C82 C81 176.2(6) . . . . ?
P4 C77 C78 C79 -177.2(5) . . . . ?
P4 C71 C76 C75 178.7(6) . . . . ?
P4 C71 C72 C73 -176.9(7) . . . . ?
P2 C26 C27 O1 -7.1(7) . . . . ?
P2 C26 C27 C22 173.6(4) . . . . ?
P2 C26 C25 C24 -173.7(5) . . . . ?
P2 C28 C29 C30 178.1(5) . . . . ?
P2 C28 C33 C32 -177.9(5) . . . . ?
P2 C34 C35 C36 174.7(7) . . . . ?
P2 C34 C39 C38 -174.2(6) . . . . ?
P1 C1 C6 C5 -179.5(5) . . . . ?
P1 C1 C2 C3 179.7(5) . . . . ?
P1 C7 C12 C11 -178.6(5) . . . . ?
P1 C7 C8 C9 178.1(6) . . . . ?
P3 C57 C62 O2 9.8(7) . . . . ?
P3 C57 C62 C61 -170.5(4) . . . . ?
P3 C57 C58 C59 172.3(5) . . . . ?
P3 C51 C56 C55 -176.3(5) . . . . ?
P3 C51 C52 C53 175.4(6) . . . . ?
P3 C45 C46 C47 179.5(5) . . . . ?
P3 C45 C50 C49 -179.0(5) . . . . ?
C26 P2 C28 C29 24.9(5) . . . . ?
C26 P2 C28 C33 -155.8(4) . . . . ?
C26 P2 C34 C35 -89.0(6) . . . . ?
C26 P2 C34 C39 87.3(6) . . . . ?
C26 C27 C22 C23 -0.1(8) . . . . ?
C26 C27 C22 C19 178.0(5) . . . . ?
C26 C25 C24 C23 1.5(10) . . . . ?
O1 C27 C22 C23 -179.4(5) . . . . ?
O1 C27 C22 C19 -1.3(8) . . . . ?
O1 C18 C13 P1 9.7(6) . . . . ?
O1 C18 C13 C14 -178.2(5) . . . . ?
O1 C18 C17 C19 0.0(8) . . . . ?
O1 C18 C17 C16 179.3(5) . . . . ?
O2 C70 C66 C67 -179.8(5) . . . . ?
O2 C70 C66 C63 -3.5(8) . . . . ?
O2 C62 C61 C60 177.6(5) . . . . ?
O2 C62 C61 C63 -0.7(8) . . . . ?
N1 C44 C43 C42 -1.0(14) . . . . ?
N1 C40 C41 C42 4.2(19) . . . . ?
C69 P4 C77 C82 34.3(5) . . . . ?
C69 P4 C77 C78 -148.2(4) . . . . ?
C69 P4 C71 C76 84.9(6) . . . . ?
C69 P4 C71 C72 -98.7(6) . . . . ?
C69 C70 C66 C67 1.7(8) . . . . ?
C69 C70 C66 C63 178.0(5) . . . . ?
C69 C88 C68 C67 -1.2(9) . . . . ?
C28 P2 C26 C27 79.4(5) . . . . ?
C28 P2 C26 C25 -107.5(5) . . . . ?
C28 P2 C34 C35 16.9(7) . . . . ?
C28 P2 C34 C39 -166.9(5) . . . . ?
C28 C29 C30 C31 -0.2(10) . . . . ?
C28 C33 C32 C31 -0.2(10) . . . . ?
N2 C87 C86 C85 1.5(12) . . . . ?
N2 C83 C84 C85 2.0(14) . . . . ?
C1 P1 C7 C12 -31.1(6) . . . . ?
C1 P1 C7 C8 150.2(5) . . . . ?
C1 P1 C13 C18 -87.9(5) . . . . ?
C1 P1 C13 C14 100.6(5) . . . . ?
C1 C6 C5 C4 -1.2(11) . . . . ?
C1 C2 C3 C4 0.6(10) . . . . ?
C70 O2 C62 C57 -143.6(5) . . . . ?
C70 O2 C62 C61 36.7(7) . . . . ?
C70 C69 C88 C68 1.9(8) . . . . ?
C70 C66 C63 C61 35.3(7) . . . . ?
C70 C66 C63 C65 -80.3(7) . . . . ?
C70 C66 C63 C64 158.9(6) . . . . ?
C77 P4 C69 C70 78.6(5) . . . . ?
C77 P4 C69 C88 -104.6(5) . . . . ?
C77 P4 C71 C76 -168.0(5) . . . . ?
C77 P4 C71 C72 8.4(7) . . . . ?
C77 C82 C81 C80 0.5(12) . . . . ?
C77 C78 C79 C80 1.3(9) . . . . ?
C27 C26 C25 C24 -0.6(9) . . . . ?
C27 O1 C18 C13 -143.5(5) . . . . ?
C27 O1 C18 C17 35.1(7) . . . . ?
C27 C22 C19 C17 32.7(7) . . . . ?
C27 C22 C19 C21 -82.7(7) . . . . ?
C27 C22 C19 C20 156.5(6) . . . . ?
C88 C69 C70 O2 179.2(5) . . . . ?
C88 C69 C70 C66 -2.3(8) . . . . ?
C29 C28 C33 C32 1.4(9) . . . . ?
C57 P3 C51 C56 76.4(5) . . . . ?
C57 P3 C51 C52 -101.7(5) . . . . ?
C57 P3 C45 C46 16.2(5) . . . . ?
C57 P3 C45 C50 -166.5(4) . . . . ?
C57 C62 C61 C60 -2.2(9) . . . . ?
C57 C62 C61 C63 179.6(5) . . . . ?
C57 C58 C59 C60 -2.3(10) . . . . ?
C82 C77 C78 C79 0.5(9) . . . . ?
C82 C81 C80 C79 1.3(12) . . . . ?
C18 O1 C27 C26 146.2(5) . . . . ?
C18 O1 C27 C22 -34.5(7) . . . . ?
C18 C17 C19 C22 -32.1(7) . . . . ?
C18 C17 C19 C21 83.5(6) . . . . ?
C18 C17 C19 C20 -155.9(6) . . . . ?
C18 C17 C16 C15 -0.4(9) . . . . ?
C34 P2 C26 C27 -173.0(4) . . . . ?
C34 P2 C26 C25 0.1(6) . . . . ?
C34 P2 C28 C29 -80.7(5) . . . . ?
C34 P2 C28 C33 98.5(5) . . . . ?
C34 C35 C36 C37 1.0(14) . . . . ?
C67 C66 C63 C61 -148.7(6) . . . . ?
C67 C66 C63 C65 95.8(7) . . . . ?
C67 C66 C63 C64 -25.1(9) . . . . ?
C23 C22 C19 C17 -149.3(6) . . . . ?
C23 C22 C19 C21 95.3(7) . . . . ?
C23 C22 C19 C20 -25.6(8) . . . . ?
C51 P3 C57 C62 165.2(4) . . . . ?
C51 P3 C57 C58 -7.0(6) . . . . ?
C51 P3 C45 C46 121.1(5) . . . . ?
C51 P3 C45 C50 -61.6(5) . . . . ?
C51 C56 C55 C54 -1.0(10) . . . . ?
C78 C77 C82 C81 -1.4(10) . . . . ?
C78 C79 C80 C81 -2.2(10) . . . . ?
C14 C15 C16 C17 2.0(10) . . . . ?
C7 P1 C1 C6 119.2(5) . . . . ?
C7 P1 C1 C2 -62.8(5) . . . . ?
C7 P1 C13 C18 165.9(4) . . . . ?
C7 P1 C13 C14 -5.6(5) . . . . ?
C7 C12 C11 C10 0.0(10) . . . . ?
C7 C8 C9 C10 1.1(11) . . . . ?
C33 C28 C29 C30 -1.1(9) . . . . ?
C56 C51 C52 C53 -2.8(10) . . . . ?
C56 C55 C54 C53 1.1(11) . . . . ?
C66 C67 C68 C88 0.5(9) . . . . ?
C66 C63 C61 C60 148.7(6) . . . . ?
C66 C63 C61 C62 -33.2(7) . . . . ?
C13 P1 C1 C6 13.6(6) . . . . ?
C13 P1 C1 C2 -168.4(4) . . . . ?
C13 P1 C7 C12 77.4(5) . . . . ?
C13 P1 C7 C8 -101.2(5) . . . . ?
C13 C18 C17 C19 178.5(5) . . . . ?
C13 C18 C17 C16 -2.2(8) . . . . ?
C13 C14 C15 C16 -0.9(10) . . . . ?
C25 C26 C27 O1 179.2(5) . . . . ?
C25 C26 C27 C22 -0.1(8) . . . . ?
C62 O2 C70 C69 144.3(5) . . . . ?
C62 O2 C70 C66 -34.4(7) . . . . ?
C62 C57 C58 C59 -0.1(9) . . . . ?
C58 C57 C62 O2 -177.3(5) . . . . ?
C58 C57 C62 C61 2.4(8) . . . . ?
C45 P3 C57 C62 -89.0(5) . . . . ?
C45 P3 C57 C58 98.8(5) . . . . ?
C45 P3 C51 C56 -31.1(6) . . . . ?
C45 P3 C51 C52 150.7(5) . . . . ?
C45 C46 C47 C48 -0.9(11) . . . . ?
C45 C50 C49 C48 -0.3(9) . . . . ?
C22 C23 C24 C25 -1.7(10) . . . . ?
C17 C18 C13 P1 -168.8(4) . . . . ?
C17 C18 C13 C14 3.3(8) . . . . ?
C32 C31 C30 C29 1.4(10) . . . . ?
C59 C60 C61 C62 -0.4(9) . . . . ?
C59 C60 C61 C63 177.8(6) . . . . ?
C15 C14 C13 P1 170.0(5) . . . . ?
C15 C14 C13 C18 -1.6(8) . . . . ?
C19 C17 C16 C15 178.8(6) . . . . ?
C24 C23 C22 C27 1.0(9) . . . . ?
C24 C23 C22 C19 -177.0(6) . . . . ?
C68 C67 C66 C70 -0.7(8) . . . . ?
C68 C67 C66 C63 -176.9(6) . . . . ?
C71 P4 C69 C70 -173.9(4) . . . . ?
C71 P4 C69 C88 2.9(6) . . . . ?
C71 P4 C77 C82 -72.9(5) . . . . ?
C71 P4 C77 C78 104.7(5) . . . . ?
C71 C76 C75 C74 -2.4(14) . . . . ?
C71 C72 C73 C74 -0.8(15) . . . . ?
C12 C7 C8 C9 -0.6(10) . . . . ?
C12 C11 C10 C9 0.5(10) . . . . ?
C61 C60 C59 C58 2.6(10) . . . . ?
C35 C34 C39 C38 2.3(11) . . . . ?
C16 C17 C19 C22 148.7(6) . . . . ?
C16 C17 C19 C21 -95.7(7) . . . . ?
C16 C17 C19 C20 24.8(9) . . . . ?
C38 C37 C36 C35 -1.2(15) . . . . ?
C11 C10 C9 C8 -1.0(11) . . . . ?
C39 C34 C35 C36 -1.5(12) . . . . ?
C39 C38 C37 C36 1.9(13) . . . . ?
C30 C31 C32 C33 -1.1(10) . . . . ?
C65 C63 C61 C60 -95.9(7) . . . . ?
C65 C63 C61 C62 82.2(7) . . . . ?
C6 C1 C2 C3 -2.2(9) . . . . ?
C2 C1 C6 C5 2.5(10) . . . . ?
C87 N2 C83 C84 -0.3(11) . . . . ?
C87 C86 C85 C84 0.3(12) . . . . ?
C8 C7 C12 C11 0.1(9) . . . . ?
C64 C63 C61 C60 25.3(9) . . . . ?
C64 C63 C61 C62 -156.6(6) . . . . ?
C46 C45 C50 C49 -1.6(9) . . . . ?
C76 C71 C72 C73 -0.6(12) . . . . ?
C83 N2 C87 C86 -1.5(10) . . . . ?
C44 N1 C40 C41 -1.9(14) . . . . ?
C44 C43 C42 C41 3.2(16) . . . . ?
C72 C71 C76 C75 2.1(11) . . . . ?
C52 C51 C56 C55 1.9(9) . . . . ?
C52 C53 C54 C55 -2.1(12) . . . . ?
C86 C85 C84 C83 -2.0(14) . . . . ?
C43 C42 C41 C40 -4.7(19) . . . . ?
C37 C38 C39 C34 -2.5(13) . . . . ?
C40 N1 C44 C43 0.3(12) . . . . ?
C5 C4 C3 C2 0.7(10) . . . . ?
C54 C53 C52 C51 2.9(12) . . . . ?
C50 C45 C46 C47 2.2(9) . . . . ?
C73 C74 C75 C76 1.1(14) . . . . ?
C49 C48 C47 C46 -1.2(11) . . . . ?
C3 C4 C5 C6 -0.4(11) . . . . ?
C75 C74 C73 C72 0.5(15) . . . . ?
C47 C48 C49 C50 1.8(10) . . . . ?
C91 C90 C89 C91 0(2) . . . 2_866 ?
C91 C90 N3 C91 0(2) . . . 2_866 ?
C89 C90 C91 C89 -0.1(19) . . . 2_866 ?

_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 1.759
_oxdiff_exptl_absorpt_empirical_full_min 0.638
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8080(6) 21954 29303 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1920(6) 21946 29303 nmt -1.0002 0.0001 0.0001 0.0002 1.0002 -0.0000 -0.0004
-0.4565 -1.0001

_twin_special_details            
;
Component 2 rotated by 179.9882° 
 around [-0.00 0.97 -0.22] (reciprocal) or [0.00 1.00 0.00] (direct)
;

# start Validation Reply Form
_vrf_PLAT306_cuxpy-0106-2_twin1_hklf4 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O3 Check 
RESPONSE: In this structure, water molecules are included as crystal
solvent. However, the position of H atoms on these molecules cannot be
assigned because the quality of the dataset was not enough to find
corresponding Fourier peaks. Therefore, these molecules were refined as
isolated oxygen.
;
_vrf_PLAT430_cuxpy-0106-2_twin1_hklf4 
;
PROBLEM: Short Inter D...A Contact  O3       ..O5       .       2.84 Ang.  
RESPONSE: As described in above response, O3, O4 and O5 are assignable to 
the oxygen atoms in the water molecules. It is likely that these water molecules form
hydrogen bonding. Therefore the distance is short.
;
####################################################################### 
# 
# 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_cuixantposmepyz
_database_code_depnum_ccdc_archive 'CCDC 2116863'
loop_
_audit_author_name
_audit_author_address
'Sae Kondo'
;Kawansei Gakuin University
Japan
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-03-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H38 Cu I N2 O P2'
_chemical_formula_sum            'C44 H38 Cu I N2 O P2'
_chemical_formula_weight         863.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         C41H38ICuN2P2O
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.06500(10)
_cell_length_b                   19.0428(2)
_cell_length_c                   20.0881(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.3900(10)
_cell_angle_gamma                90
_cell_volume                     3843.46(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14554
_cell_measurement_temperature    150
_cell_measurement_theta_max      75.5960
_cell_measurement_theta_min      3.1850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29244
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.824
_diffrn_reflns_theta_min         3.200
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -87.00   0.50    1.90    --  -42.55-141.00 150.00   50
  2  ω   -134.00-109.00   0.50    3.74    --  -84.50-141.00 150.00   50
  3  ω   -149.00 -89.00   0.50    3.74    --  -84.50-128.00 -37.00  120
  4  ω   -105.00 -14.00   0.50    1.90    --  -42.55 -77.00 -60.00  182
  5  ω    -65.00  -8.00   0.50    3.74    --  -84.50  30.00  60.00  114
  6  ω    -86.00 -61.00   0.50    1.90    --  -42.55 141.00-151.00   50
  7  ω    -97.00 -72.00   0.50    3.74    --  -84.50 141.00-151.00   50
  8  ω     23.00 115.00   0.50    1.90    --   42.55  57.00 -60.00  184
  9  ω     78.00 116.00   0.50    1.90    --   42.55 125.00-120.00   76
 10  ω     64.00  89.00   0.50    1.90    --   42.55 141.00-151.00   50
 11  ω     71.00 116.00   0.50    1.90    --   42.55 125.00-180.00   90
 12  ω     94.00 119.00   0.50    3.74    --  108.63 141.00-151.00   50
 13  ω     90.00 115.00   0.50    1.90    --   42.55 125.00 -30.00   50
 14  ω     96.00 168.00   0.50    3.74    --  108.63 128.00  36.00  144
 15  ω    130.00 156.00   0.50    3.74    --  108.63  45.00-150.00   52
 16  ω     40.00  77.00   0.50    3.74    --  108.63 -45.00   0.00   74
 17  ω     36.00 109.00   0.50    3.74    --  108.63 -94.00  30.00  146
 18  ω     90.00 115.00   0.50    3.74    --  108.63-128.00 -37.00   50
 19  ω     77.00 109.00   0.50    3.74    --  108.63-125.00-120.00   64
 20  ω     79.00 115.00   0.50    3.74    --  108.63-125.00-150.00   72
 21  ω     35.00  78.00   0.50    3.74    --  108.63 -45.00 -90.00   86
 22  ω     30.00  66.00   0.50    3.74    --  108.63 -30.00-180.00   72
 23  ω     31.00  57.00   0.50    3.74    --  108.63 -30.00-150.00   52
 24  ω     30.00  61.00   0.50    3.74    --  108.63 -30.00 -60.00   62
 25  ω     30.00  65.00   0.50    3.74    --  108.63 -30.00  60.00   70
 26  ω     86.00 132.00   0.50    3.74    --  108.63 -61.00 120.00   92
 27  ω     59.00 107.00   0.50    3.74    --  108.63-141.00 150.00   96
 28  ω     43.00  97.00   0.50    1.90    --   42.55-141.00 150.00  108
 29  ω     35.00  73.00   0.50    3.74    --  108.63 -61.00 120.00   76
 30  ω     31.00  65.00   0.50    3.74    --  108.63 -30.00  90.00   68
 31  ω     34.00  62.00   0.50    3.74    --  108.63 -30.00 120.00   56
 32  ω     31.00  66.00   0.50    3.74    --  108.63 -30.00 150.00   70
 33  ω     41.00  66.00   0.50    3.74    --  108.63-125.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0063595000
_diffrn_orient_matrix_UB_12      -0.0808032000
_diffrn_orient_matrix_UB_13      -0.0015959000
_diffrn_orient_matrix_UB_21      -0.0371264000
_diffrn_orient_matrix_UB_22      0.0010474000
_diffrn_orient_matrix_UB_23      -0.0754978000
_diffrn_orient_matrix_UB_31      0.1486706000
_diffrn_orient_matrix_UB_32      0.0036757000
_diffrn_orient_matrix_UB_33      -0.0140662000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7277
_reflns_number_total             7787
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_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         1.522
_refine_diff_density_min         -2.038
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7787
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.065
_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)+(0.1029P)²+8.0207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N1 \\sim C43 \\sim C42 \\sim N2 \\sim C41 \\sim C40: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 1.7A
3. Rigid body (RIGU) restrains
 N1, C43, C42, N2, C41, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C14(H14), C16(H16), C26(H26), C35(H35), C12(H12), C24(H24),
 C30(H30), C6(H6), C39(H39), C8(H8), C38(H38), C15(H15), C2(H2), C25(H25),
 C3(H3), C5(H5), C4(H4), C36(H36), C37(H37), C11(H11), C33(H33), C31(H31),
 C10(H10), C9(H9), C32(H32), C42(H42), C43(H43), C40(H40)
4.b Fitted hexagon refined as free rotating group:
 C42(C43,N1,C40,C41,N2)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C44(H44A,H44B,H44C)
;
_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 0.87974(3) 0.64526(2) 0.05895(2) 0.04407(13) Uani 1 1 d . . . . .
Cu1 Cu 0.76358(8) 0.64183(3) 0.16916(5) 0.0470(2) Uani 1 1 d . . . . .
P1 P 0.65711(9) 0.53985(5) 0.18804(5) 0.0266(2) Uani 1 1 d . . . . .
P2 P 0.66118(9) 0.74213(5) 0.19733(5) 0.0257(2) Uani 1 1 d . . . . .
O1 O 0.5648(3) 0.63802(13) 0.28861(14) 0.0309(6) Uani 1 1 d . . . . .
C7 C 0.7300(4) 0.4587(2) 0.1578(2) 0.0325(8) Uani 1 1 d . . . . .
C18 C 0.6031(4) 0.57528(19) 0.3193(2) 0.0304(8) Uani 1 1 d . . . . .
C28 C 0.7364(4) 0.8252(2) 0.1740(2) 0.0301(8) Uani 1 1 d . . . . .
C13 C 0.6423(4) 0.5213(2) 0.27693(19) 0.0291(8) Uani 1 1 d . . . . .
C27 C 0.6477(4) 0.7545(2) 0.2868(2) 0.0302(8) Uani 1 1 d . . . . .
C17 C 0.6053(5) 0.5695(2) 0.3879(2) 0.0354(9) Uani 1 1 d . . . . .
C29 C 0.6656(4) 0.8874(2) 0.1665(2) 0.0329(8) Uani 1 1 d . . . . .
H29 H 0.572168 0.887243 0.170880 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6054(4) 0.69802(19) 0.3243(2) 0.0308(8) Uani 1 1 d . . . . .
C14 C 0.6836(4) 0.4587(2) 0.3075(2) 0.0345(8) Uani 1 1 d . . . . .
H14 H 0.710955 0.420791 0.280787 0.041 Uiso 1 1 calc R U . . .
C22 C 0.6068(5) 0.6980(2) 0.3932(2) 0.0353(9) Uani 1 1 d . . . . .
C34 C 0.4888(4) 0.74760(19) 0.1647(2) 0.0291(8) Uani 1 1 d . . . . .
C16 C 0.6483(5) 0.5059(2) 0.4161(2) 0.0398(10) Uani 1 1 d . . . . .
H16 H 0.652231 0.500271 0.463187 0.048 Uiso 1 1 calc R U . . .
C1 C 0.4874(4) 0.53437(19) 0.1506(2) 0.0302(8) Uani 1 1 d . . . . .
C26 C 0.6892(5) 0.8147(2) 0.3222(2) 0.0357(9) Uani 1 1 d . . . . .
H26 H 0.717641 0.854617 0.298501 0.043 Uiso 1 1 calc R U . . .
C35 C 0.3875(4) 0.7725(2) 0.2017(2) 0.0380(9) Uani 1 1 d . . . . .
H35 H 0.407287 0.789043 0.245782 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6556(5) 0.3976(2) 0.1457(2) 0.0382(9) Uani 1 1 d . . . . .
H12 H 0.563212 0.397566 0.152944 0.046 Uiso 1 1 calc R U . . .
C24 C 0.6499(5) 0.7588(2) 0.4266(2) 0.0409(10) Uani 1 1 d . . . . .
H24 H 0.652193 0.760498 0.473916 0.049 Uiso 1 1 calc R U . . .
C30 C 0.7292(5) 0.9500(2) 0.1527(2) 0.0405(10) Uani 1 1 d . . . . .
H30 H 0.679461 0.992217 0.147073 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3788(4) 0.5176(3) 0.1866(2) 0.0402(10) Uani 1 1 d . . . . .
H6 H 0.389821 0.510273 0.233367 0.048 Uiso 1 1 calc R U . . .
C39 C 0.4582(5) 0.7222(2) 0.1005(2) 0.0399(9) Uani 1 1 d . . . . .
H39 H 0.526322 0.703663 0.074844 0.048 Uiso 1 1 calc R U . . .
C8 C 0.8647(5) 0.4582(3) 0.1451(3) 0.0532(13) Uani 1 1 d . . . . .
H8 H 0.916365 0.499657 0.151794 0.064 Uiso 1 1 calc R U . . .
C38 C 0.3267(6) 0.7243(3) 0.0743(3) 0.0538(13) Uani 1 1 d . . . . .
H38 H 0.306536 0.708162 0.030103 0.065 Uiso 1 1 calc R U . . .
C15 C 0.6853(5) 0.4509(2) 0.3760(2) 0.0402(10) Uani 1 1 d . . . . .
H15 H 0.712069 0.407398 0.395684 0.048 Uiso 1 1 calc R U . . .
C2 C 0.4692(5) 0.5453(3) 0.0826(2) 0.0420(10) Uani 1 1 d . . . . .
H2 H 0.543501 0.556566 0.057599 0.050 Uiso 1 1 calc R U . . .
C25 C 0.6897(5) 0.8171(2) 0.3909(2) 0.0415(10) Uani 1 1 d . . . . .
H25 H 0.717330 0.858619 0.413906 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5590(6) 0.6321(2) 0.4283(2) 0.0424(11) Uani 1 1 d . . . . .
C3 C 0.3437(5) 0.5400(3) 0.0507(3) 0.0502(12) Uani 1 1 d . . . . .
H3 H 0.332450 0.547669 0.003937 0.060 Uiso 1 1 calc R U . . .
C5 C 0.2529(5) 0.5114(3) 0.1539(3) 0.0521(12) Uani 1 1 d . . . . .
H5 H 0.178860 0.498764 0.178608 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2348(5) 0.5235(3) 0.0867(3) 0.0499(12) Uani 1 1 d . . . . .
H4 H 0.148474 0.520525 0.065040 0.060 Uiso 1 1 calc R U . . .
C36 C 0.2564(5) 0.7737(3) 0.1751(3) 0.0512(13) Uani 1 1 d . . . . .
H36 H 0.187482 0.791378 0.200774 0.061 Uiso 1 1 calc R U . . .
C37 C 0.2268(5) 0.7490(3) 0.1106(3) 0.0563(15) Uani 1 1 d . . . . .
H37 H 0.137679 0.749371 0.092215 0.068 Uiso 1 1 calc R U . . .
C11 C 0.7146(6) 0.3373(3) 0.1233(3) 0.0506(12) Uani 1 1 d . . . . .
H11 H 0.663236 0.295888 0.115805 0.061 Uiso 1 1 calc R U . . .
C20 C 0.6111(8) 0.6284(3) 0.5011(2) 0.0604(16) Uani 1 1 d . . . . .
H20A H 0.581628 0.584395 0.520845 0.091 Uiso 1 1 calc R U . . .
H20B H 0.576523 0.668230 0.525625 0.091 Uiso 1 1 calc R U . . .
H20C H 0.708565 0.630046 0.503561 0.091 Uiso 1 1 calc R U . . .
C33 C 0.8721(5) 0.8259(3) 0.1664(4) 0.0659(18) Uani 1 1 d . . . . .
H33 H 0.921472 0.783451 0.169856 0.079 Uiso 1 1 calc R U . . .
C31 C 0.8652(6) 0.9505(3) 0.1473(4) 0.0604(15) Uani 1 1 d . . . . .
H31 H 0.909802 0.993314 0.139132 0.073 Uiso 1 1 calc R U . . .
C21 C 0.4063(6) 0.6328(3) 0.4245(3) 0.0561(14) Uani 1 1 d . . . . .
H21A H 0.372974 0.636464 0.377743 0.084 Uiso 1 1 calc R U . . .
H21B H 0.374877 0.673135 0.449474 0.084 Uiso 1 1 calc R U . . .
H21C H 0.373432 0.589318 0.443704 0.084 Uiso 1 1 calc R U . . .
C10 C 0.8482(7) 0.3373(3) 0.1120(4) 0.0655(17) Uani 1 1 d . . . . .
H10 H 0.889032 0.295715 0.096763 0.079 Uiso 1 1 calc R U . . .
C9 C 0.9233(6) 0.3976(3) 0.1226(4) 0.078(2) Uani 1 1 d . . . . .
H9 H 1.015308 0.397349 0.114405 0.093 Uiso 1 1 calc R U . . .
C32 C 0.9362(6) 0.8888(3) 0.1538(5) 0.094(3) Uani 1 1 d . . . . .
H32 H 1.029684 0.889211 0.149658 0.113 Uiso 1 1 calc R U . . .
C44 C 0.9911(9) 0.6431(4) 0.4320(4) 0.080(2) Uani 1 1 d . . . . .
H44A H 0.956636 0.689576 0.442952 0.119 Uiso 1 1 calc R U . . .
H44B H 1.071466 0.633234 0.460329 0.119 Uiso 1 1 calc R U . . .
H44C H 0.923472 0.607418 0.439560 0.119 Uiso 1 1 calc R U . . .
C42 C 1.1728(3) 0.6400(3) 0.2725(3) 0.099(3) Uani 1 1 d G U . . .
H42 H 1.260761 0.639844 0.257801 0.119 Uiso 1 1 calc R U . . .
C43 C 1.0646(5) 0.6387(2) 0.22616(19) 0.080(2) Uani 1 1 d G U . . .
H43 H 1.078658 0.637622 0.179819 0.096 Uiso 1 1 calc R U . . .
N1 N 0.9358(4) 0.6389(2) 0.2476(2) 0.0666(13) Uani 1 1 d G U . . .
C40 C 0.9152(4) 0.6405(2) 0.3154(2) 0.0776(19) Uani 1 1 d G U . . .
H40 H 0.827197 0.640653 0.330105 0.093 Uiso 1 1 calc R U . . .
C41 C 1.0234(5) 0.6418(2) 0.36175(18) 0.0656(16) Uani 1 1 d G U . . .
N2 N 1.1522(4) 0.6416(3) 0.3403(2) 0.098(2) Uani 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.5649(8) . ?
Cu1 P1 2.2609(11) . ?
Cu1 P2 2.2582(11) . ?
Cu1 N1 2.274(3) . ?
P1 C7 1.829(4) . ?
P1 C13 1.835(4) . ?
P1 C1 1.828(4) . ?
P2 C28 1.828(4) . ?
P2 C27 1.825(4) . ?
P2 C34 1.821(4) . ?
O1 C18 1.389(4) . ?
O1 C23 1.397(4) . ?
C7 C12 1.398(6) . ?
C7 C8 1.394(6) . ?
C18 C13 1.406(6) . ?
C18 C17 1.382(6) . ?
C28 C29 1.385(6) . ?
C28 C33 1.383(6) . ?
C13 C14 1.392(5) . ?
C27 C23 1.395(6) . ?
C27 C26 1.399(6) . ?
C17 C16 1.394(6) . ?
C17 C19 1.531(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(6) . ?
C23 C22 1.384(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(6) . ?
C22 C24 1.395(6) . ?
C22 C19 1.529(6) . ?
C34 C35 1.381(6) . ?
C34 C39 1.395(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.387(7) . ?
C1 C6 1.382(6) . ?
C1 C2 1.383(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.381(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.398(7) . ?
C39 H39 0.9500 . ?
C39 C38 1.396(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.361(9) . ?
C15 H15 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.387(7) . ?
C25 H25 0.9500 . ?
C19 C20 1.526(7) . ?
C19 C21 1.534(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.372(8) . ?
C4 H4 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.393(9) . ?
C37 H37 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.377(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.390(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.384(10) . ?
C9 H9 0.9500 . ?
C32 H32 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C41 1.466(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C42 N2 1.3900 . ?
C43 H43 0.9500 . ?
C43 N1 1.3900 . ?
N1 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 N2 1.3900 . ?

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
P1 Cu1 I1 114.30(4) . . ?
P1 Cu1 N1 102.26(11) . . ?
P2 Cu1 I1 115.65(4) . . ?
P2 Cu1 P1 117.16(5) . . ?
P2 Cu1 N1 100.80(11) . . ?
N1 Cu1 I1 103.38(12) . . ?
C7 P1 Cu1 117.79(14) . . ?
C7 P1 C13 102.57(18) . . ?
C13 P1 Cu1 113.27(13) . . ?
C1 P1 Cu1 114.88(13) . . ?
C1 P1 C7 101.48(18) . . ?
C1 P1 C13 105.15(18) . . ?
C28 P2 Cu1 117.76(14) . . ?
C27 P2 Cu1 114.69(13) . . ?
C27 P2 C28 101.37(18) . . ?
C34 P2 Cu1 113.43(13) . . ?
C34 P2 C28 104.98(17) . . ?
C34 P2 C27 102.82(19) . . ?
C18 O1 C23 114.2(3) . . ?
C12 C7 P1 122.7(3) . . ?
C8 C7 P1 118.7(3) . . ?
C8 C7 C12 118.6(4) . . ?
O1 C18 C13 116.2(3) . . ?
C17 C18 O1 120.0(4) . . ?
C17 C18 C13 123.8(4) . . ?
C29 C28 P2 123.4(3) . . ?
C33 C28 P2 117.6(3) . . ?
C33 C28 C29 119.0(4) . . ?
C18 C13 P1 119.4(3) . . ?
C14 C13 P1 123.6(3) . . ?
C14 C13 C18 116.5(4) . . ?
C23 C27 P2 118.4(3) . . ?
C23 C27 C26 116.6(4) . . ?
C26 C27 P2 124.7(3) . . ?
C18 C17 C16 117.5(4) . . ?
C18 C17 C19 118.6(4) . . ?
C16 C17 C19 124.0(4) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(4) . . ?
C30 C29 H29 119.5 . . ?
C27 C23 O1 116.3(3) . . ?
C22 C23 O1 119.9(3) . . ?
C22 C23 C27 123.8(4) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H14 119.4 . . ?
C23 C22 C24 117.7(4) . . ?
C23 C22 C19 118.5(4) . . ?
C24 C22 C19 123.9(4) . . ?
C35 C34 P2 123.0(3) . . ?
C35 C34 C39 119.1(4) . . ?
C39 C34 P2 117.8(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.8 . . ?
C6 C1 P1 123.2(3) . . ?
C6 C1 C2 119.2(4) . . ?
C2 C1 P1 117.6(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(5) . . ?
C36 C35 H35 119.6 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 120.9(5) . . ?
C11 C12 H12 119.5 . . ?
C22 C24 H24 119.8 . . ?
C25 C24 C22 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.5(4) . . ?
C31 C30 H30 120.3 . . ?
C1 C6 H6 120.1 . . ?
C1 C6 C5 119.8(5) . . ?
C5 C6 H6 120.1 . . ?
C34 C39 H39 120.3 . . ?
C34 C39 C38 119.4(5) . . ?
C38 C39 H39 120.3 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C39 C38 H38 119.3 . . ?
C37 C38 C39 121.4(5) . . ?
C37 C38 H38 119.3 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.7(5) . . ?
C3 C2 H2 119.7 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C17 C19 C21 108.4(4) . . ?
C22 C19 C17 106.3(4) . . ?
C22 C19 C21 108.2(4) . . ?
C20 C19 C17 111.9(4) . . ?
C20 C19 C22 112.3(4) . . ?
C20 C19 C21 109.6(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 H5 119.6 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(5) . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 119.4(5) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C28 C33 H33 120.0 . . ?
C28 C33 C32 120.0(5) . . ?
C32 C33 H33 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(5) . . ?
C32 C31 H31 120.0 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.2(5) . . ?
C9 C10 H10 119.9 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(6) . . ?
C10 C9 H9 119.9 . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.5(5) . . ?
C31 C32 H32 119.7 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 N2 120.0 . . ?
N2 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
N1 C43 C42 120.0 . . ?
N1 C43 H43 120.0 . . ?
C43 N1 Cu1 118.1(2) . . ?
C43 N1 C40 120.0 . . ?
C40 N1 Cu1 121.8(2) . . ?
N1 C40 H40 120.0 . . ?
C41 C40 N1 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C44 115.8(5) . . ?
N2 C41 C44 124.2(5) . . ?
N2 C41 C40 120.0 . . ?
C41 N2 C42 120.0 . . ?

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 P1 C7 C12 -157.6(3) . . . . ?
Cu1 P1 C7 C8 21.0(5) . . . . ?
Cu1 P1 C13 C18 44.9(4) . . . . ?
Cu1 P1 C13 C14 -126.8(3) . . . . ?
Cu1 P1 C1 C6 -126.6(3) . . . . ?
Cu1 P1 C1 C2 55.7(4) . . . . ?
Cu1 P2 C28 C29 156.7(3) . . . . ?
Cu1 P2 C28 C33 -26.3(5) . . . . ?
Cu1 P2 C27 C23 -45.8(4) . . . . ?
Cu1 P2 C27 C26 127.5(3) . . . . ?
Cu1 P2 C34 C35 138.0(3) . . . . ?
Cu1 P2 C34 C39 -39.0(3) . . . . ?
Cu1 N1 C40 C41 -177.1(3) . . . . ?
P1 C7 C12 C11 -179.6(4) . . . . ?
P1 C7 C8 C9 179.6(6) . . . . ?
P1 C13 C14 C15 171.9(3) . . . . ?
P1 C1 C6 C5 -177.2(4) . . . . ?
P1 C1 C2 C3 178.2(4) . . . . ?
P2 C28 C29 C30 175.9(3) . . . . ?
P2 C28 C33 C32 -175.0(7) . . . . ?
P2 C27 C23 O1 -5.8(5) . . . . ?
P2 C27 C23 C22 171.7(4) . . . . ?
P2 C27 C26 C25 -172.6(4) . . . . ?
P2 C34 C35 C36 -178.1(3) . . . . ?
P2 C34 C39 C38 178.8(4) . . . . ?
O1 C18 C13 P1 6.4(5) . . . . ?
O1 C18 C13 C14 178.7(3) . . . . ?
O1 C18 C17 C16 -178.2(4) . . . . ?
O1 C18 C17 C19 2.7(6) . . . . ?
O1 C23 C22 C24 179.1(4) . . . . ?
O1 C23 C22 C19 -1.9(6) . . . . ?
C7 P1 C13 C18 172.9(3) . . . . ?
C7 P1 C13 C14 1.2(4) . . . . ?
C7 P1 C1 C6 105.2(4) . . . . ?
C7 P1 C1 C2 -72.6(4) . . . . ?
C7 C12 C11 C10 -0.8(8) . . . . ?
C7 C8 C9 C10 0.7(12) . . . . ?
C18 O1 C23 C27 141.1(4) . . . . ?
C18 O1 C23 C22 -36.5(6) . . . . ?
C18 C13 C14 C15 0.0(6) . . . . ?
C18 C17 C16 C15 -0.8(7) . . . . ?
C18 C17 C19 C22 -37.1(6) . . . . ?
C18 C17 C19 C20 -160.1(5) . . . . ?
C18 C17 C19 C21 79.0(5) . . . . ?
C28 P2 C27 C23 -173.8(3) . . . . ?
C28 P2 C27 C26 -0.5(4) . . . . ?
C28 P2 C34 C35 -92.1(4) . . . . ?
C28 P2 C34 C39 90.9(3) . . . . ?
C28 C29 C30 C31 -0.9(7) . . . . ?
C28 C33 C32 C31 -1.4(14) . . . . ?
C13 P1 C7 C12 77.2(4) . . . . ?
C13 P1 C7 C8 -104.1(4) . . . . ?
C13 P1 C1 C6 -1.4(4) . . . . ?
C13 P1 C1 C2 -179.1(3) . . . . ?
C13 C18 C17 C16 -0.5(7) . . . . ?
C13 C18 C17 C19 -179.6(4) . . . . ?
C13 C14 C15 C16 -1.3(7) . . . . ?
C27 P2 C28 C29 -77.3(4) . . . . ?
C27 P2 C28 C33 99.7(5) . . . . ?
C27 P2 C34 C35 13.5(4) . . . . ?
C27 P2 C34 C39 -163.4(3) . . . . ?
C27 C23 C22 C24 1.7(7) . . . . ?
C27 C23 C22 C19 -179.4(4) . . . . ?
C27 C26 C25 C24 0.7(7) . . . . ?
C17 C18 C13 P1 -171.4(3) . . . . ?
C17 C18 C13 C14 0.9(6) . . . . ?
C17 C16 C15 C14 1.7(7) . . . . ?
C29 C28 C33 C32 2.2(10) . . . . ?
C29 C30 C31 C32 1.7(10) . . . . ?
C23 O1 C18 C13 -141.9(4) . . . . ?
C23 O1 C18 C17 36.0(5) . . . . ?
C23 C27 C26 C25 0.9(7) . . . . ?
C23 C22 C24 C25 0.1(7) . . . . ?
C23 C22 C19 C17 36.5(6) . . . . ?
C23 C22 C19 C20 159.2(5) . . . . ?
C23 C22 C19 C21 -79.7(5) . . . . ?
C22 C24 C25 C26 -1.2(8) . . . . ?
C34 P2 C28 C29 29.4(4) . . . . ?
C34 P2 C28 C33 -153.5(5) . . . . ?
C34 P2 C27 C23 77.8(4) . . . . ?
C34 P2 C27 C26 -108.9(4) . . . . ?
C34 C35 C36 C37 0.5(7) . . . . ?
C34 C39 C38 C37 -1.7(8) . . . . ?
C16 C17 C19 C22 143.9(5) . . . . ?
C16 C17 C19 C20 20.9(7) . . . . ?
C16 C17 C19 C21 -100.0(6) . . . . ?
C1 P1 C7 C12 -31.3(4) . . . . ?
C1 P1 C7 C8 147.3(4) . . . . ?
C1 P1 C13 C18 -81.4(3) . . . . ?
C1 P1 C13 C14 107.0(4) . . . . ?
C1 C6 C5 C4 -1.6(8) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
C26 C27 C23 O1 -179.6(4) . . . . ?
C26 C27 C23 C22 -2.1(7) . . . . ?
C35 C34 C39 C38 1.8(6) . . . . ?
C35 C36 C37 C38 -0.4(8) . . . . ?
C12 C7 C8 C9 -1.8(9) . . . . ?
C12 C11 C10 C9 -0.3(10) . . . . ?
C24 C22 C19 C17 -144.5(5) . . . . ?
C24 C22 C19 C20 -21.9(7) . . . . ?
C24 C22 C19 C21 99.2(6) . . . . ?
C30 C31 C32 C33 -0.6(13) . . . . ?
C6 C1 C2 C3 0.4(7) . . . . ?
C6 C5 C4 C3 1.8(8) . . . . ?
C39 C34 C35 C36 -1.2(6) . . . . ?
C39 C38 C37 C36 1.0(8) . . . . ?
C8 C7 C12 C11 1.8(7) . . . . ?
C2 C1 C6 C5 0.4(7) . . . . ?
C2 C3 C4 C5 -1.0(8) . . . . ?
C19 C17 C16 C15 178.2(5) . . . . ?
C19 C22 C24 C25 -178.8(5) . . . . ?
C11 C10 C9 C8 0.3(12) . . . . ?
C33 C28 C29 C30 -1.0(7) . . . . ?
C44 C41 N2 C42 179.7(5) . . . . ?
C42 C43 N1 Cu1 177.2(3) . . . . ?
C42 C43 N1 C40 0.0 . . . . ?
C43 C42 N2 C41 0.0 . . . . ?
C43 N1 C40 C41 0.0 . . . . ?
N1 C40 C41 C44 -179.8(5) . . . . ?
N1 C40 C41 N2 0.0 . . . . ?
C40 C41 N2 C42 0.0 . . . . ?
N2 C42 C43 N1 0.0 . . . . ?

_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 1.547
_oxdiff_exptl_absorpt_empirical_full_min 0.725
#===END====
