# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_oppp
_database_code_depnum_ccdc_archive 'CCDC 2263667'
loop_
_audit_author_name
_audit_author_address
CuI
;zhenghzou university
China
;
_audit_update_record             
;
2023-05-17 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_audit_creation_date             2023-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H30 N4 O4 P2, C3 H6 O'
_chemical_formula_sum            'C47 H36 N4 O5 P2'
_chemical_formula_weight         798.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.3390(2)
_cell_length_b                   13.8841(3)
_cell_length_c                   14.0251(3)
_cell_angle_alpha                119.418(2)
_cell_angle_beta                 99.010(2)
_cell_angle_gamma                102.726(2)
_cell_volume                     2097.03(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      73.0970
_cell_measurement_theta_min      3.5660
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
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    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.08
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20675
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.752
_diffrn_reflns_theta_min         3.575
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  32.00   0.50    0.50    --    0.00 -77.00-180.00  138
  2  ω    -50.00  28.00   0.50    0.50    --    0.00 -38.00-120.00  156
  3  ω    -88.00 -29.00   0.50    0.50    --    0.00 -57.00  90.00  118
  4  ω    -89.00 -64.00   0.50    0.50    --    0.00 -77.00-180.00   50
  5  ω     22.00  74.00   0.50    0.50    --    0.00  57.00-180.00  104
  6  ω    -21.00  29.00   0.50    0.50    --    0.00 -57.00  90.00  100
  7  ω    101.00 127.00   0.50    2.50    --   98.80 -30.00  30.00   52
  8  ω      9.00  79.00   0.50    2.50    --   98.80 -30.00  30.00  140
  9  ω     12.00  38.00   0.50    2.50    --   98.80 -82.00   0.00   52
 10  ω     28.00 117.00   0.50    2.50    --   98.80 -82.00  90.00  178
 11  ω     17.00  46.00   0.50    2.50    --   98.80 -82.00 -92.00   58
 12  ω     74.00 135.00   0.50    2.50    --   98.80 -82.00 -92.00  122
 13  ω     33.00 114.00   0.50    2.50    --   98.80 -61.00  90.00  162
 14  ω     18.00  44.00   0.50    2.50    --   98.80 -82.00 150.00   52
 15  ω      9.00 102.00   0.50    2.50    --   98.80 -61.00-150.00  186
 16  ω     95.00 188.00   0.50    2.50    --   98.80  61.00 150.00  186
 17  ω    104.00 142.00   0.50    2.50    --   98.80  77.00  60.00   76
 18  ω     65.00  90.00   0.50    2.50    --   98.80  77.00  60.00   50
 19  ω      9.00 132.00   0.50    2.50    --   98.80 -30.00 -90.00  246
 20  ω     51.00 107.00   0.50    2.50    --   98.80 -82.00   0.00  112
 21  ω     86.00 112.00   0.50    2.50    --   98.80 -82.00 150.00   52
 22  ω     70.00 102.00   0.50    2.50    --   98.80 -82.00  30.00   64
 23  ω     11.00 131.00   0.50    2.50    --   98.80 -82.00-150.00  240
 24  ω    128.00 188.00   0.50    2.50    --   98.80   0.00  30.00  120
 25  ω      9.00 108.00   0.50    2.50    --   98.80   0.00  30.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0921651000
_diffrn_orient_matrix_UB_12      0.1122792000
_diffrn_orient_matrix_UB_13      0.0368911000
_diffrn_orient_matrix_UB_21      -0.0564450000
_diffrn_orient_matrix_UB_22      -0.0039011000
_diffrn_orient_matrix_UB_23      -0.1070841000
_diffrn_orient_matrix_UB_31      -0.0620224000
_diffrn_orient_matrix_UB_32      0.0761832000
_diffrn_orient_matrix_UB_33      0.0691736000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6473
_reflns_number_total             8157
_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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8157
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0931
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1078P)²+6.1982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2603
_refine_ls_wR_factor_ref         0.2705
_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. Restrained distances
 C45-O6
 1.2 with sigma of 0.01
 C46-C45 = C47-C45
 1.54 with sigma of 0.01
 C47-O6
 2.54 with sigma of 0.01
 C46-C45 \\sim C47-C45
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C44) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C45, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C49)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(1)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C45)=FVAR(1)
 Fixed Sof: P2(0.9) P0AA(0.1) O6(0.25) O51(0.75)
6.a Riding coordinates:
 C47(H47A,H47B,H47C)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18),
 C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
6.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
P1 P 0.69581(8) 0.81358(10) 0.24255(9) 0.0336(3) Uani 1 1 d . . . . .
P2 P 0.57557(10) 0.38394(11) 0.16446(11) 0.0382(3) Uani 0.9 1 d . . P A 2
O1 O 0.9070(3) 0.9494(3) 0.7220(2) 0.0428(8) Uani 1 1 d . . . . .
O2 O 0.7833(3) 0.1831(3) -0.2029(3) 0.0505(9) Uani 1 1 d . . . . .
O3 O 0.9144(3) 0.5791(3) 0.6130(3) 0.0538(9) Uani 1 1 d . . . . .
N1 N 0.9072(3) 0.7624(3) 0.6634(3) 0.0338(8) Uani 1 1 d . . . . .
N2 N 1.0276(3) 0.8510(3) 0.8875(3) 0.0442(9) Uani 1 1 d . . . . .
N3 N 0.8558(4) 0.3794(3) -0.1391(3) 0.0471(10) Uani 1 1 d . . . . .
C1 C 0.9384(3) 0.8749(4) 0.7456(3) 0.0324(9) Uani 1 1 d . . . . .
O4 O 0.9312(4) 0.5742(3) -0.0837(5) 0.0921(19) Uani 1 1 d . . . . .
C2 C 0.7648(3) 0.8445(3) 0.3834(3) 0.0294(8) Uani 1 1 d . . . . .
C3 C 0.8582(4) 0.9081(4) 0.6060(3) 0.0345(9) Uani 1 1 d . . . . .
C4 C 0.9995(4) 0.9209(4) 0.8577(4) 0.0399(10) Uani 1 1 d . . . . .
H4 H 1.021392 1.003029 0.913611 0.048 Uiso 1 1 calc R U . . .
C5 C 0.7724(4) 0.7422(4) 0.1494(4) 0.0364(9) Uani 1 1 d . . . . .
C6 C 0.7264(4) 0.2751(4) 0.0696(4) 0.0411(10) Uani 1 1 d . . . . .
H6 H 0.755935 0.283558 0.140578 0.049 Uiso 1 1 calc R U . . .
C7 C 0.9390(4) 0.6954(4) 0.6936(4) 0.0392(10) Uani 1 1 d . . . . .
C8 C 0.7746(4) 0.2322(4) -0.0166(4) 0.0383(10) Uani 1 1 d . . . . .
H8 H 0.836284 0.210795 -0.005360 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7411(3) 0.9610(4) 0.2671(4) 0.0357(9) Uani 1 1 d . . . . .
C10 C 0.6363(3) 0.3058(4) 0.0538(4) 0.0394(10) Uani 1 1 d . . . . .
C11 C 0.7313(4) 0.2215(4) -0.1180(4) 0.0394(10) Uani 1 1 d . . . . .
C12 C 0.8691(4) 0.8001(4) 0.1459(4) 0.0392(10) Uani 1 1 d . . . . .
H12 H 0.901309 0.883131 0.197576 0.047 Uiso 1 1 calc R U . . .
C13 C 0.9207(4) 0.7397(4) 0.0684(4) 0.0426(11) Uani 1 1 d . . . . .
H13 H 0.987751 0.781066 0.068379 0.051 Uiso 1 1 calc R U . . .
C14 C 0.7957(4) 1.0646(4) 0.3749(4) 0.0406(10) Uani 1 1 d . . . . .
H14 H 0.815620 1.060238 0.440370 0.049 Uiso 1 1 calc R U . . .
C15 C 0.9973(4) 0.7383(4) 0.8058(4) 0.0431(11) Uani 1 1 d . . . . .
H15 H 1.015658 0.685641 0.823996 0.052 Uiso 1 1 calc R U . . .
C16 C 0.8446(4) 0.2687(4) -0.2117(4) 0.0422(11) Uani 1 1 d . . . . .
C17 C 0.8366(4) 0.5306(4) 0.5063(4) 0.0445(11) Uani 1 1 d . . . . .
C18 C 0.7550(4) 0.9036(5) 0.5743(4) 0.0455(11) Uani 1 1 d . . . . .
H18 H 0.715464 0.922407 0.627851 0.055 Uiso 1 1 calc R U . . .
N4 N 0.9541(5) 0.3148(4) -0.3099(5) 0.0723(16) Uani 1 1 d . . . . .
C19 C 0.8590(4) 0.5607(5) 0.4296(4) 0.0497(12) Uani 1 1 d . . . . .
H19 H 0.927830 0.613904 0.447066 0.060 Uiso 1 1 calc R U . . .
C20 C 0.6793(4) 0.4305(4) 0.2968(4) 0.0449(11) Uani 1 1 d . . . . .
C21 C 0.7082(4) 0.8713(5) 0.4631(4) 0.0452(11) Uani 1 1 d . . . . .
H21 H 0.635662 0.867188 0.440430 0.054 Uiso 1 1 calc R U . . .
C22 C 0.9154(4) 0.8799(6) 0.5295(4) 0.0532(14) Uani 1 1 d . . . . .
H22 H 0.987213 0.882134 0.552318 0.064 Uiso 1 1 calc R U . . .
C23 C 0.8678(4) 0.8480(5) 0.4184(4) 0.0466(12) Uani 1 1 d . . . . .
H23 H 0.907751 0.828083 0.365213 0.056 Uiso 1 1 calc R U . . .
C24 C 0.8215(4) 1.1740(5) 0.3884(5) 0.0493(12) Uani 1 1 d . . . . .
H24 H 0.857512 1.243429 0.463042 0.059 Uiso 1 1 calc R U . . .
C25 C 0.7789(4) 0.5116(5) 0.3265(4) 0.0510(13) Uani 1 1 d . . . . .
H25 H 0.792825 0.534392 0.274817 0.061 Uiso 1 1 calc R U . . .
C26 C 0.7955(5) 1.1828(5) 0.2951(5) 0.0531(13) Uani 1 1 d . . . . .
H26 H 0.814273 1.257600 0.304210 0.064 Uiso 1 1 calc R U . . .
C27 C 0.5926(4) 0.2885(5) -0.0520(4) 0.0497(12) Uani 1 1 d . . . . .
H27 H 0.529280 0.306704 -0.065178 0.060 Uiso 1 1 calc R U . . .
C28 C 0.8943(5) 0.2352(5) -0.2970(4) 0.0516(13) Uani 1 1 d . . . . .
H28 H 0.885284 0.154433 -0.346400 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4680(4) 0.2635(5) 0.1470(4) 0.0495(12) Uani 1 1 d . . . . .
C30 C 0.6386(4) 0.2456(5) -0.1384(4) 0.0518(13) Uani 1 1 d . . . . .
H30 H 0.606881 0.232868 -0.210988 0.062 Uiso 1 1 calc R U . . .
C31 C 0.7402(5) 0.4503(4) 0.4804(4) 0.0548(13) Uani 1 1 d . . . . .
H31 H 0.726527 0.429569 0.533535 0.066 Uiso 1 1 calc R U . . .
C32 C 0.6613(4) 0.3987(5) 0.3745(4) 0.0546(13) Uani 1 1 d . . . . .
H32 H 0.594611 0.341224 0.355268 0.066 Uiso 1 1 calc R U . . .
C33 C 0.7141(5) 0.9717(5) 0.1736(4) 0.0509(12) Uani 1 1 d . . . . .
H33 H 0.676259 0.902922 0.099007 0.061 Uiso 1 1 calc R U . . .
C34 C 0.8741(5) 0.6215(5) -0.0068(5) 0.0620(17) Uani 1 1 d . . . . .
C35 C 0.7415(5) 1.0809(5) 0.1876(5) 0.0577(14) Uani 1 1 d . . . . .
H35 H 0.722990 1.085967 0.122415 0.069 Uiso 1 1 calc R U . . .
C36 C 0.9146(6) 0.4574(5) -0.1537(6) 0.0670(18) Uani 1 1 d . . . . .
C37 C 0.4793(5) 0.1597(5) 0.1293(5) 0.0559(13) Uani 1 1 d . . . . .
H37 H 0.546081 0.147404 0.124074 0.067 Uiso 1 1 calc R U . . .
C38 C 0.3696(5) 0.2800(6) 0.1522(5) 0.0656(16) Uani 1 1 d . . . . .
H38 H 0.360569 0.350481 0.163470 0.079 Uiso 1 1 calc R U . . .
C39 C 0.3941(5) 0.0733(6) 0.1192(5) 0.0670(17) Uani 1 1 d . . . . .
H39 H 0.402962 0.002594 0.107334 0.080 Uiso 1 1 calc R U . . .
C40 C 0.2967(5) 0.0902(6) 0.1264(6) 0.077(2) Uani 1 1 d . . . . .
H40 H 0.238941 0.032214 0.121612 0.093 Uiso 1 1 calc R U . . .
C41 C 0.9641(7) 0.4256(6) -0.2394(7) 0.088(3) Uani 1 1 d . . . . .
H41 H 1.005709 0.484723 -0.247354 0.106 Uiso 1 1 calc R U . . .
C42 C 0.7255(6) 0.6229(5) 0.0687(7) 0.084(2) Uani 1 1 d . U . . .
H42 H 0.657875 0.581377 0.067527 0.101 Uiso 1 1 calc R U . . .
C43 C 0.2837(6) 0.1920(7) 0.1407(7) 0.085(2) Uani 1 1 d . . . . .
H43 H 0.215887 0.202503 0.142823 0.102 Uiso 1 1 calc R U . . .
C44 C 0.7737(7) 0.5617(6) -0.0104(8) 0.105(3) Uani 1 1 d . U . . .
H44 H 0.738748 0.479827 -0.066539 0.126 Uiso 1 1 calc R U . . .
P0AA P 0.5676(8) 0.2887(9) 0.1660(9) 0.033(2) Uani 0.1 1 d . . P A 1
C47 C 0.4792(6) 0.7686(6) 0.5194(6) 0.0713(17) Uiso 1 1 d D . . . .
H47A H 0.494065 0.721519 0.447276 0.107 Uiso 1 1 d R U . B -1
H47B H 0.434445 0.716149 0.535976 0.107 Uiso 1 1 d R U . B -1
H47C H 0.547605 0.818559 0.582396 0.107 Uiso 1 1 d R U . B -1
C46 C 0.4785(9) 0.9560(9) 0.6256(9) 0.078(3) Uiso 0.629(9) 1 d D . P C 1
H46A H 0.487354 0.935424 0.683199 0.117 Uiso 0.629(9) 1 calc R U P C 1
H46B H 0.436457 1.008842 0.643237 0.117 Uiso 0.629(9) 1 calc R U P C 1
H46C H 0.549778 0.995564 0.626905 0.117 Uiso 0.629(9) 1 calc R U P C 1
C45 C 0.4200(10) 0.8457(9) 0.5079(9) 0.090(4) Uiso 0.629(9) 1 d D . P C 1
O6 O 0.389(3) 0.856(3) 0.428(2) 0.182(15) Uiso 0.25 1 d D . P C 1
C49 C 0.4499(12) 0.6690(13) 0.4168(13) 0.051(4) Uiso 0.371(9) 1 d . . P C 2
O51 O 0.3804(12) 0.6560(13) 0.3443(13) 0.187(5) Uiso 0.75 1 d . . P C 2
C50 C 0.5137(16) 0.6046(18) 0.4267(17) 0.077(5) Uiso 0.371(9) 1 d . . P C 2
H50A H 0.567573 0.652091 0.503406 0.116 Uiso 0.371(9) 1 calc R U P C 2
H50B H 0.550530 0.584451 0.367944 0.116 Uiso 0.371(9) 1 calc R U P C 2
H50C H 0.467569 0.532106 0.415809 0.116 Uiso 0.371(9) 1 calc R U P C 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
P1 C2 1.832(4) . ?
P1 C5 1.823(4) . ?
P1 C9 1.836(5) . ?
P2 C10 1.835(5) . ?
P2 C20 1.844(5) . ?
P2 C29 1.829(5) . ?
O1 C1 1.355(5) . ?
O1 C3 1.410(5) . ?
O2 C11 1.407(5) . ?
O2 C16 1.358(6) . ?
O3 C7 1.360(6) . ?
O3 C17 1.408(6) . ?
N1 C1 1.317(5) . ?
N1 C7 1.317(6) . ?
N2 C4 1.329(6) . ?
N2 C15 1.319(6) . ?
N3 C16 1.319(6) . ?
N3 C36 1.312(7) . ?
C1 C4 1.389(6) . ?
O4 C34 1.399(6) . ?
O4 C36 1.362(6) . ?
C2 C21 1.391(6) . ?
C2 C23 1.368(6) . ?
C3 C18 1.356(7) . ?
C3 C22 1.364(7) . ?
C4 H4 0.9500 . ?
C5 C12 1.384(6) . ?
C5 C42 1.378(7) . ?
C6 H6 0.9500 . ?
C6 C8 1.391(6) . ?
C6 C10 1.382(7) . ?
C7 C15 1.388(6) . ?
C8 H8 0.9500 . ?
C8 C11 1.370(6) . ?
C9 C14 1.394(6) . ?
C9 C33 1.392(6) . ?
C10 C27 1.385(7) . ?
C10 P0AA 2.023(11) . ?
C11 C30 1.374(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(6) . ?
C13 H13 0.9500 . ?
C13 C34 1.356(7) . ?
C14 H14 0.9500 . ?
C14 C24 1.389(7) . ?
C15 H15 0.9500 . ?
C16 C28 1.386(6) . ?
C17 C19 1.381(7) . ?
C17 C31 1.362(7) . ?
C18 H18 0.9500 . ?
C18 C21 1.382(7) . ?
N4 C28 1.321(7) . ?
N4 C41 1.317(8) . ?
C19 H19 0.9500 . ?
C19 C25 1.387(7) . ?
C20 C25 1.383(7) . ?
C20 C32 1.396(7) . ?
C20 P0AA 1.941(11) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.384(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C26 1.372(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C35 1.381(8) . ?
C27 H27 0.9500 . ?
C27 C30 1.372(7) . ?
C28 H28 0.9500 . ?
C29 C37 1.385(8) . ?
C29 C38 1.388(8) . ?
C29 P0AA 1.245(12) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.399(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C35 1.382(8) . ?
C34 C44 1.390(9) . ?
C35 H35 0.9500 . ?
C36 C41 1.390(7) . ?
C37 H37 0.9500 . ?
C37 C39 1.390(8) . ?
C38 H38 0.9500 . ?
C38 C43 1.401(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(10) . ?
C40 H40 0.9500 . ?
C40 C43 1.382(11) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C44 1.380(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C47 H47A 0.9797 . ?
C47 H47B 0.9801 . ?
C47 H47C 0.9800 . ?
C47 C45 1.515(8) . ?
C47 C49 1.330(16) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C45 1.505(8) . ?
C45 O6 1.218(9) . ?
C49 O51 1.173(18) . ?
C49 C50 1.40(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 P1 C9 101.18(19) . . ?
C5 P1 C2 104.79(19) . . ?
C5 P1 C9 101.0(2) . . ?
C10 P2 C20 101.3(2) . . ?
C29 P2 C10 102.6(2) . . ?
C29 P2 C20 102.6(2) . . ?
C1 O1 C3 118.3(3) . . ?
C16 O2 C11 115.5(3) . . ?
C7 O3 C17 117.4(4) . . ?
C7 N1 C1 115.7(4) . . ?
C15 N2 C4 117.1(4) . . ?
C36 N3 C16 116.2(4) . . ?
O1 C1 C4 117.7(4) . . ?
N1 C1 O1 119.3(4) . . ?
N1 C1 C4 122.9(4) . . ?
C36 O4 C34 125.2(4) . . ?
C21 C2 P1 116.7(3) . . ?
C23 C2 P1 125.9(3) . . ?
C23 C2 C21 117.3(4) . . ?
C18 C3 O1 118.1(4) . . ?
C18 C3 C22 121.0(4) . . ?
C22 C3 O1 120.8(4) . . ?
N2 C4 C1 120.5(4) . . ?
N2 C4 H4 119.8 . . ?
C1 C4 H4 119.8 . . ?
C12 C5 P1 125.1(3) . . ?
C42 C5 P1 117.4(4) . . ?
C42 C5 C12 117.2(4) . . ?
C8 C6 H6 119.4 . . ?
C10 C6 H6 119.4 . . ?
C10 C6 C8 121.2(4) . . ?
O3 C7 C15 117.8(4) . . ?
N1 C7 O3 119.6(4) . . ?
N1 C7 C15 122.6(4) . . ?
C6 C8 H8 120.7 . . ?
C11 C8 C6 118.5(4) . . ?
C11 C8 H8 120.7 . . ?
C14 C9 P1 124.2(3) . . ?
C33 C9 P1 118.4(4) . . ?
C33 C9 C14 117.3(4) . . ?
C6 C10 P2 126.6(3) . . ?
C6 C10 C27 118.1(4) . . ?
C6 C10 P0AA 102.1(4) . . ?
C27 C10 P2 114.9(4) . . ?
C27 C10 P0AA 132.2(5) . . ?
C8 C11 O2 118.2(4) . . ?
C8 C11 C30 121.5(4) . . ?
C30 C11 O2 120.2(4) . . ?
C5 C12 H12 119.1 . . ?
C5 C12 C13 121.8(4) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 120.4 . . ?
C34 C13 C12 119.2(4) . . ?
C34 C13 H13 120.4 . . ?
C9 C14 H14 119.4 . . ?
C24 C14 C9 121.3(4) . . ?
C24 C14 H14 119.4 . . ?
N2 C15 C7 121.1(4) . . ?
N2 C15 H15 119.5 . . ?
C7 C15 H15 119.5 . . ?
O2 C16 C28 118.0(4) . . ?
N3 C16 O2 119.4(4) . . ?
N3 C16 C28 122.7(4) . . ?
C19 C17 O3 121.1(5) . . ?
C31 C17 O3 117.5(5) . . ?
C31 C17 C19 121.4(5) . . ?
C3 C18 H18 120.5 . . ?
C3 C18 C21 119.1(4) . . ?
C21 C18 H18 120.5 . . ?
C41 N4 C28 117.6(5) . . ?
C17 C19 H19 120.7 . . ?
C17 C19 C25 118.7(5) . . ?
C25 C19 H19 120.7 . . ?
C25 C20 P2 117.4(4) . . ?
C25 C20 C32 117.6(5) . . ?
C25 C20 P0AA 142.2(5) . . ?
C32 C20 P2 124.7(4) . . ?
C32 C20 P0AA 93.8(4) . . ?
C2 C21 H21 119.2 . . ?
C18 C21 C2 121.6(4) . . ?
C18 C21 H21 119.2 . . ?
C3 C22 H22 120.3 . . ?
C3 C22 C23 119.4(4) . . ?
C23 C22 H22 120.3 . . ?
C2 C23 C22 121.5(4) . . ?
C2 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C14 C24 H24 119.7 . . ?
C26 C24 C14 120.6(5) . . ?
C26 C24 H24 119.7 . . ?
C19 C25 H25 119.0 . . ?
C20 C25 C19 122.0(5) . . ?
C20 C25 H25 119.0 . . ?
C24 C26 H26 120.6 . . ?
C24 C26 C35 118.8(5) . . ?
C35 C26 H26 120.6 . . ?
C10 C27 H27 119.2 . . ?
C30 C27 C10 121.6(5) . . ?
C30 C27 H27 119.2 . . ?
C16 C28 H28 119.8 . . ?
N4 C28 C16 120.4(5) . . ?
N4 C28 H28 119.8 . . ?
C37 C29 P2 124.3(4) . . ?
C37 C29 C38 119.4(5) . . ?
C38 C29 P2 116.3(5) . . ?
P0AA C29 C37 79.4(6) . . ?
P0AA C29 C38 158.9(7) . . ?
C11 C30 H30 120.5 . . ?
C27 C30 C11 118.9(4) . . ?
C27 C30 H30 120.5 . . ?
C17 C31 H31 120.4 . . ?
C17 C31 C32 119.2(5) . . ?
C32 C31 H31 120.4 . . ?
C20 C32 C31 121.0(5) . . ?
C20 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C9 C33 H33 119.5 . . ?
C35 C33 C9 121.0(5) . . ?
C35 C33 H33 119.5 . . ?
C13 C34 O4 112.9(5) . . ?
C13 C34 C44 120.4(5) . . ?
C44 C34 O4 126.3(5) . . ?
C26 C35 C33 121.0(5) . . ?
C26 C35 H35 119.5 . . ?
C33 C35 H35 119.5 . . ?
N3 C36 O4 121.1(5) . . ?
N3 C36 C41 122.1(5) . . ?
O4 C36 C41 116.8(5) . . ?
C29 C37 H37 119.6 . . ?
C29 C37 C39 120.7(6) . . ?
C39 C37 H37 119.6 . . ?
C29 C38 H38 120.2 . . ?
C29 C38 C43 119.5(7) . . ?
C43 C38 H38 120.2 . . ?
C37 C39 H39 120.0 . . ?
C40 C39 C37 120.1(6) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C43 119.5(6) . . ?
C43 C40 H40 120.2 . . ?
N4 C41 C36 121.0(5) . . ?
N4 C41 H41 119.5 . . ?
C36 C41 H41 119.5 . . ?
C5 C42 H42 119.0 . . ?
C5 C42 C44 122.0(6) . . ?
C44 C42 H42 119.0 . . ?
C38 C43 H43 119.7 . . ?
C40 C43 C38 120.7(7) . . ?
C40 C43 H43 119.7 . . ?
C34 C44 H44 120.4 . . ?
C42 C44 C34 119.2(6) . . ?
C42 C44 H44 120.4 . . ?
C20 P0AA C10 91.7(4) . . ?
C29 P0AA C10 120.2(7) . . ?
C29 P0AA C20 126.9(8) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.6 . . ?
C45 C47 H47C 109.4 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
C46 C45 C47 98.0(8) . . ?
O6 C45 C47 131.9(13) . . ?
O6 C45 C46 118(2) . . ?
C47 C49 C50 107.1(14) . . ?
O51 C49 C47 116.1(15) . . ?
O51 C49 C50 136.8(17) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C2 C21 C18 -175.7(4) . . . . ?
P1 C2 C23 C22 175.7(4) . . . . ?
P1 C5 C12 C13 -177.0(4) . . . . ?
P1 C5 C42 C44 176.1(7) . . . . ?
P1 C9 C14 C24 -175.8(4) . . . . ?
P1 C9 C33 C35 176.9(4) . . . . ?
P2 C10 C27 C30 171.2(4) . . . . ?
P2 C20 C25 C19 173.9(4) . . . . ?
P2 C20 C32 C31 -171.3(4) . . . . ?
P2 C29 C37 C39 178.7(4) . . . . ?
P2 C29 C38 C43 -179.3(5) . . . . ?
O1 C1 C4 N2 176.3(4) . . . . ?
O1 C3 C18 C21 175.5(4) . . . . ?
O1 C3 C22 C23 -175.2(5) . . . . ?
O2 C11 C30 C27 -176.8(4) . . . . ?
O2 C16 C28 N4 179.5(6) . . . . ?
O3 C7 C15 N2 177.4(5) . . . . ?
O3 C17 C19 C25 -179.1(5) . . . . ?
O3 C17 C31 C32 -179.0(5) . . . . ?
N1 C1 C4 N2 -1.4(7) . . . . ?
N1 C7 C15 N2 -2.8(8) . . . . ?
N3 C16 C28 N4 -1.4(9) . . . . ?
N3 C36 C41 N4 -0.3(14) . . . . ?
C1 O1 C3 C18 118.0(5) . . . . ?
C1 O1 C3 C22 -65.7(6) . . . . ?
C1 N1 C7 O3 -177.1(4) . . . . ?
C1 N1 C7 C15 3.0(7) . . . . ?
O4 C34 C44 C42 -176.7(8) . . . . ?
O4 C36 C41 N4 178.8(8) . . . . ?
C2 P1 C5 C12 -79.7(4) . . . . ?
C2 P1 C5 C42 106.9(5) . . . . ?
C2 P1 C9 C14 -10.8(4) . . . . ?
C2 P1 C9 C33 173.2(4) . . . . ?
C3 O1 C1 N1 -10.9(6) . . . . ?
C3 O1 C1 C4 171.3(4) . . . . ?
C3 C18 C21 C2 -0.7(8) . . . . ?
C3 C22 C23 C2 0.3(9) . . . . ?
C4 N2 C15 C7 0.3(7) . . . . ?
C5 P1 C2 C21 -164.0(4) . . . . ?
C5 P1 C2 C23 18.6(5) . . . . ?
C5 P1 C9 C14 -118.4(4) . . . . ?
C5 P1 C9 C33 65.5(4) . . . . ?
C5 C12 C13 C34 1.1(8) . . . . ?
C5 C42 C44 C34 1.8(15) . . . . ?
C6 C8 C11 O2 177.2(4) . . . . ?
C6 C8 C11 C30 -3.8(7) . . . . ?
C6 C10 C27 C30 -2.0(7) . . . . ?
C7 O3 C17 C19 70.0(6) . . . . ?
C7 O3 C17 C31 -112.0(5) . . . . ?
C7 N1 C1 O1 -178.6(4) . . . . ?
C7 N1 C1 C4 -1.0(6) . . . . ?
C8 C6 C10 P2 -170.0(3) . . . . ?
C8 C6 C10 C27 2.4(7) . . . . ?
C8 C6 C10 P0AA 155.6(5) . . . . ?
C8 C11 C30 C27 4.2(8) . . . . ?
C9 P1 C2 C21 91.3(4) . . . . ?
C9 P1 C2 C23 -86.1(4) . . . . ?
C9 P1 C5 C12 25.2(4) . . . . ?
C9 P1 C5 C42 -148.3(5) . . . . ?
C9 C14 C24 C26 -1.2(8) . . . . ?
C9 C33 C35 C26 -0.7(9) . . . . ?
C10 P2 C20 C25 65.9(5) . . . . ?
C10 P2 C20 C32 -120.6(5) . . . . ?
C10 P2 C29 C37 42.3(5) . . . . ?
C10 P2 C29 C38 -137.7(4) . . . . ?
C10 C6 C8 C11 0.5(7) . . . . ?
C10 C27 C30 C11 -1.2(8) . . . . ?
C11 O2 C16 N3 3.3(7) . . . . ?
C11 O2 C16 C28 -177.5(5) . . . . ?
C12 C5 C42 C44 2.1(12) . . . . ?
C12 C13 C34 O4 176.2(5) . . . . ?
C12 C13 C34 C44 2.9(10) . . . . ?
C13 C34 C44 C42 -4.3(14) . . . . ?
C14 C9 C33 C35 0.6(7) . . . . ?
C14 C24 C26 C35 1.1(8) . . . . ?
C15 N2 C4 C1 1.7(7) . . . . ?
C16 O2 C11 C8 -102.4(5) . . . . ?
C16 O2 C11 C30 78.5(6) . . . . ?
C16 N3 C36 O4 179.9(6) . . . . ?
C16 N3 C36 C41 -1.2(11) . . . . ?
C17 O3 C7 N1 -13.2(7) . . . . ?
C17 O3 C7 C15 166.7(4) . . . . ?
C17 C19 C25 C20 -2.5(8) . . . . ?
C17 C31 C32 C20 -1.6(9) . . . . ?
C18 C3 C22 C23 1.0(8) . . . . ?
C19 C17 C31 C32 -1.1(8) . . . . ?
C20 P2 C10 C6 9.9(5) . . . . ?
C20 P2 C10 C27 -162.6(4) . . . . ?
C20 P2 C29 C37 -62.5(5) . . . . ?
C20 P2 C29 C38 117.5(4) . . . . ?
C21 C2 C23 C22 -1.7(8) . . . . ?
C22 C3 C18 C21 -0.8(8) . . . . ?
C23 C2 C21 C18 1.9(7) . . . . ?
C24 C26 C35 C33 -0.1(9) . . . . ?
C25 C20 C32 C31 2.1(8) . . . . ?
C28 N4 C41 C36 0.9(13) . . . . ?
C29 P2 C10 C6 -95.9(4) . . . . ?
C29 P2 C10 C27 91.6(4) . . . . ?
C29 P2 C20 C25 171.8(4) . . . . ?
C29 P2 C20 C32 -14.7(5) . . . . ?
C29 C37 C39 C40 0.2(9) . . . . ?
C29 C38 C43 C40 1.2(11) . . . . ?
C31 C17 C19 C25 3.1(8) . . . . ?
C32 C20 C25 C19 -0.1(8) . . . . ?
C33 C9 C14 C24 0.3(7) . . . . ?
C34 O4 C36 N3 -13.0(12) . . . . ?
C34 O4 C36 C41 168.0(8) . . . . ?
C36 N3 C16 O2 -178.9(6) . . . . ?
C36 N3 C16 C28 2.0(8) . . . . ?
C36 O4 C34 C13 167.4(7) . . . . ?
C36 O4 C34 C44 -19.7(13) . . . . ?
C37 C29 C38 C43 0.7(9) . . . . ?
C37 C29 P0AA C10 109.7(8) . . . . ?
C37 C29 P0AA C20 -131.6(9) . . . . ?
C37 C39 C40 C43 1.7(10) . . . . ?
C38 C29 C37 C39 -1.3(8) . . . . ?
C38 C29 P0AA C10 -96(2) . . . . ?
C38 C29 P0AA C20 23(2) . . . . ?
C39 C40 C43 C38 -2.4(11) . . . . ?
C41 N4 C28 C16 -0.1(10) . . . . ?
C42 C5 C12 C13 -3.6(8) . . . . ?
P0AA C10 C27 C30 -145.5(6) . . . . ?
P0AA C20 C25 C19 -142.9(8) . . . . ?
P0AA C20 C32 C31 160.3(6) . . . . ?
P0AA C29 C37 C39 168.5(7) . . . . ?
P0AA C29 C38 C43 -150.4(18) . . . . ?

_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 2.151
_oxdiff_exptl_absorpt_empirical_full_min 0.522
####################################################################### 
# 
# 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_2-DCM
_database_code_depnum_ccdc_archive 'CCDC 2263670'
loop_
_audit_author_name
_audit_author_address
CuI
;zhenghzou university
China
;
_audit_update_record             
;
2023-05-17 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_audit_creation_date             2023-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C44 H30 Cu2 I2 N4 O4 P2, 2.5(C H2 Cl2), 1[CH2Cl2]'
_chemical_formula_sum            'C46.50 H35 Cl5 Cu2 I2 N4 O4 P2'
_chemical_formula_weight         1333.85
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     ' '
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   17.1153(5)
_cell_length_b                   17.1153(5)
_cell_length_c                   42.312(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12394.7(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3804
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.0680
_cell_measurement_theta_min      4.1880
_shelx_estimated_absorpt_T_max   0.394
_shelx_estimated_absorpt_T_min   0.278
_exptl_absorpt_coefficient_mu    11.451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (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    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5224
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            15859
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.739
_diffrn_reflns_theta_min         4.061
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  75.00   0.50    0.50    --    0.00  57.00 150.00  128
  2  ω    -22.00   3.00   0.50    0.50    --    0.00  57.00 150.00   50
  3  ω    113.00 187.00   0.50    8.00    --   98.80  61.00-180.00  148
  4  ω     68.00  95.00   0.50    8.00    --   98.80  61.00-180.00   54
  5  ω    102.00 186.00   0.50    8.00    --   98.80  61.00 -30.00  168
  6  ω     77.00 105.00   0.50    8.00    --   98.80  45.00-180.00   56
  7  ω     10.00 130.00   0.50    8.00    --   98.80 -30.00-180.00  240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0313534000
_diffrn_orient_matrix_UB_12      0.0627628000
_diffrn_orient_matrix_UB_13      -0.0227770000
_diffrn_orient_matrix_UB_21      0.0652108000
_diffrn_orient_matrix_UB_22      0.0201440000
_diffrn_orient_matrix_UB_23      0.0237531000
_diffrn_orient_matrix_UB_31      0.0536159000
_diffrn_orient_matrix_UB_32      -0.0612553000
_diffrn_orient_matrix_UB_33      -0.0155591000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4346
_reflns_number_total             6019
_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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.639
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6019
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.059
_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)+(0.1192P)²+51.4141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1993
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1-C23 = Cl2-C23
 1.8 with sigma of 0.02
 Cl11-C36 = Cl3-C36
 1.8 with sigma of 0.02
 Cl1-C23 \\sim Cl2-C23
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl11) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl11, Cl3, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl3(0.25) Cl11(0.25) C36(0.25) H36A(0.25) H36B(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C36(H36A,H36B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.37015(2) 0.24095(3) 0.26279(2) 0.04336(18) Uani 1 1 d . . . . .
Cu1 Cu 0.500000 0.750000 0.47527(3) 0.0385(3) Uani 1 2 d S T P . .
Cu2 Cu 0.500000 0.250000 0.29294(4) 0.0401(3) Uani 1 2 d S T P . .
P1 P 0.61237(10) 0.75692(9) 0.44563(4) 0.0361(4) Uani 1 1 d . . . . .
O1 O 0.3654(3) 0.4422(3) 0.37480(13) 0.0480(12) Uani 1 1 d . . . . .
O2 O 0.6087(3) 0.5200(3) 0.34072(13) 0.0513(13) Uani 1 1 d . . . . .
N1 N 0.4983(3) 0.3494(4) 0.32182(15) 0.0415(13) Uani 1 1 d . . . . .
N2 N 0.4869(3) 0.4824(3) 0.35777(14) 0.0398(13) Uani 1 1 d . . . . .
C1 C 0.8452(7) 0.7254(9) 0.4978(4) 0.094(4) Uani 1 1 d . . . . .
H1 H 0.892656 0.719219 0.509162 0.112 Uiso 1 1 calc R U . . .
C2 C 0.7836(6) 0.7573(8) 0.5120(3) 0.078(3) Uani 1 1 d . . . . .
H2 H 0.788184 0.776061 0.533038 0.094 Uiso 1 1 calc R U . . .
C3 C 0.7133(5) 0.7633(6) 0.4964(2) 0.060(2) Uani 1 1 d . . . . .
H3 H 0.669131 0.783847 0.507132 0.073 Uiso 1 1 calc R U . . .
C4 C 0.8407(6) 0.7009(10) 0.4662(4) 0.110(5) Uani 1 1 d . . . . .
H4 H 0.885303 0.680177 0.455838 0.132 Uiso 1 1 calc R U . . .
C5 C 0.7705(6) 0.7075(8) 0.4505(3) 0.082(3) Uani 1 1 d . . . . .
H5 H 0.766120 0.689722 0.429298 0.098 Uiso 1 1 calc R U . . .
C6 C 0.7060(4) 0.7400(4) 0.46557(19) 0.0443(16) Uani 1 1 d . . . . .
C7 C 0.6134(4) 0.6870(4) 0.41295(18) 0.0387(15) Uani 1 1 d . . . . .
C8 C 0.5953(5) 0.7077(5) 0.38187(19) 0.0515(18) Uani 1 1 d . . . . .
H8 H 0.584493 0.760767 0.377011 0.062 Uiso 1 1 calc R U . . .
C9 C 0.6267(5) 0.6099(4) 0.4190(2) 0.0518(19) Uani 1 1 d . . . . .
H9 H 0.637871 0.594230 0.440058 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6246(5) 0.5534(4) 0.3955(2) 0.0533(19) Uani 1 1 d . . . . .
H10 H 0.634561 0.500178 0.400362 0.064 Uiso 1 1 calc R U . . .
C11 C 0.5929(5) 0.6529(5) 0.3582(2) 0.0532(19) Uani 1 1 d . . . . .
H11 H 0.581086 0.667964 0.337106 0.064 Uiso 1 1 calc R U . . .
C12 C 0.6079(4) 0.5756(4) 0.36532(19) 0.0449(17) Uani 1 1 d . . . . .
C13 C 0.5491(4) 0.4676(4) 0.34057(16) 0.0394(15) Uani 1 1 d . . . . .
C14 C 0.4312(4) 0.4293(4) 0.35720(18) 0.0409(15) Uani 1 1 d . . . . .
C15 C 0.4355(5) 0.3616(4) 0.33935(19) 0.0474(17) Uani 1 1 d . . . . .
H15 H 0.394078 0.324611 0.339677 0.057 Uiso 1 1 calc R U . . .
C16 C 0.5570(4) 0.4010(4) 0.32190(19) 0.0450(16) Uani 1 1 d . . . . .
H16 H 0.602729 0.392448 0.309618 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3652(4) 0.5103(4) 0.39347(18) 0.0422(16) Uani 1 1 d . . . . .
C18 C 0.4197(5) 0.5190(4) 0.41723(18) 0.0462(17) Uani 1 1 d . . . . .
H18 H 0.453427 0.477095 0.422741 0.055 Uiso 1 1 calc R U . . .
C19 C 0.4242(5) 0.5888(4) 0.43267(17) 0.0441(16) Uani 1 1 d . . . . .
H19 H 0.463101 0.596231 0.448390 0.053 Uiso 1 1 calc R U . . .
C20 C 0.3724(4) 0.6493(4) 0.42571(18) 0.0400(15) Uani 1 1 d . . . . .
C21 C 0.3145(5) 0.6355(5) 0.4036(2) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.276388 0.674668 0.399625 0.066 Uiso 1 1 calc R U . . .
C22 C 0.3110(5) 0.5667(5) 0.3873(2) 0.057(2) Uani 1 1 d . . . . .
H22 H 0.271505 0.558255 0.371896 0.069 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7352(4) 0.4575(4) 0.46109(17) 0.187(3) Uani 1 1 d D U . . .
Cl2 Cl 0.7589(7) 0.5236(9) 0.5215(3) 0.309(6) Uani 1 1 d D U . . .
C23 C 0.6955(11) 0.4743(13) 0.4984(3) 0.155(8) Uani 1 1 d D . . . .
H23A H 0.646601 0.504794 0.496239 0.186 Uiso 1 1 calc R U . . .
H23B H 0.682409 0.423739 0.508460 0.186 Uiso 1 1 calc R U . . .
Cl3 Cl 0.3898(17) 0.6609(15) 0.3148(6) 0.180(8) Uani 0.25 1 d D U P . .
Cl11 Cl 0.318(3) 0.773(3) 0.2729(12) 0.296(18) Uani 0.25 1 d D U P . .
C36 C 0.325(4) 0.671(3) 0.2818(14) 0.14(3) Uani 0.25 1 d D U P . .
H36A H 0.344704 0.642303 0.263278 0.170 Uiso 0.25 1 calc R U P . .
H36B H 0.272224 0.650709 0.287188 0.170 Uiso 0.25 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.7354(10) 7_544 ?
I1 Cu2 2.5673(9) . ?
Cu1 Cu2 2.863(2) 3 ?
Cu1 P1 2.2991(19) . ?
Cu1 P1 2.2991(19) 6_564 ?
Cu2 N1 2.094(6) . ?
Cu2 N1 2.095(6) 6_554 ?
P1 C6 1.834(8) . ?
P1 C7 1.829(7) . ?
P1 C20 1.832(7) 6_564 ?
O1 C14 1.368(9) . ?
O1 C17 1.408(8) . ?
O2 C12 1.410(9) . ?
O2 C13 1.359(8) . ?
N1 C15 1.323(10) . ?
N1 C16 1.338(9) . ?
N2 C13 1.314(9) . ?
N2 C14 1.318(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.329(18) . ?
C1 C4 1.40(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(13) . ?
C3 H3 0.9500 . ?
C3 C6 1.368(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(12) . ?
C7 C8 1.396(11) . ?
C7 C9 1.365(10) . ?
C8 H8 0.9500 . ?
C8 C11 1.374(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(11) . ?
C10 H10 0.9500 . ?
C10 C12 1.363(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(11) . ?
C13 C16 1.395(10) . ?
C14 C15 1.385(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.380(11) . ?
C17 C22 1.363(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.363(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(10) . ?
C20 C21 1.385(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.366(11) . ?
C22 H22 0.9500 . ?
Cl1 C23 1.743(12) . ?
Cl2 C23 1.687(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
Cl3 C36 1.80(2) . ?
Cl11 C36 1.79(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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
Cu2 I1 Cu1 65.27(4) . 7_544 ?
I1 Cu1 I1 109.06(5) 8_454 3 ?
I1 Cu1 Cu2 54.53(3) 8_454 3 ?
I1 Cu1 Cu2 54.53(3) 3 3 ?
P1 Cu1 I1 108.12(4) 6_564 8_454 ?
P1 Cu1 I1 108.79(4) . 8_454 ?
P1 Cu1 I1 108.78(4) 6_564 3 ?
P1 Cu1 I1 108.12(4) . 3 ?
P1 Cu1 Cu2 123.06(5) 6_564 3 ?
P1 Cu1 Cu2 123.06(5) . 3 ?
P1 Cu1 P1 113.88(11) 6_564 . ?
I1 Cu2 I1 120.39(6) . 6_554 ?
I1 Cu2 Cu1 60.20(3) 6_554 7_544 ?
I1 Cu2 Cu1 60.20(3) . 7_544 ?
N1 Cu2 I1 109.09(16) . . ?
N1 Cu2 I1 104.65(16) . 6_554 ?
N1 Cu2 I1 109.09(16) 6_554 6_554 ?
N1 Cu2 I1 104.65(16) 6_554 . ?
N1 Cu2 Cu1 125.69(17) 6_554 7_544 ?
N1 Cu2 Cu1 125.69(17) . 7_544 ?
N1 Cu2 N1 108.6(3) . 6_554 ?
C6 P1 Cu1 118.2(3) . . ?
C7 P1 Cu1 112.8(2) . . ?
C7 P1 C6 103.7(3) . . ?
C7 P1 C20 102.9(3) . 6_564 ?
C20 P1 Cu1 114.5(2) 6_564 . ?
C20 P1 C6 103.0(3) 6_564 . ?
C14 O1 C17 116.2(5) . . ?
C13 O2 C12 116.2(5) . . ?
C15 N1 Cu2 117.8(5) . . ?
C15 N1 C16 120.4(6) . . ?
C16 N1 Cu2 121.8(5) . . ?
C13 N2 C14 116.3(6) . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C4 120.6(10) . . ?
C4 C1 H1 119.7 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(11) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.5 . . ?
C6 C3 C2 121.0(9) . . ?
C6 C3 H3 119.5 . . ?
C1 C4 H4 120.5 . . ?
C5 C4 C1 118.9(11) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(11) . . ?
C6 C5 H5 119.9 . . ?
C3 C6 P1 118.2(6) . . ?
C3 C6 C5 118.7(8) . . ?
C5 C6 P1 123.1(7) . . ?
C8 C7 P1 123.0(5) . . ?
C9 C7 P1 119.5(6) . . ?
C9 C7 C8 117.3(7) . . ?
C7 C8 H8 119.3 . . ?
C11 C8 C7 121.4(7) . . ?
C11 C8 H8 119.3 . . ?
C7 C9 H9 118.8 . . ?
C7 C9 C10 122.4(8) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 H10 120.5 . . ?
C12 C10 C9 118.9(7) . . ?
C12 C10 H10 120.5 . . ?
C8 C11 H11 120.4 . . ?
C8 C11 C12 119.3(8) . . ?
C12 C11 H11 120.4 . . ?
C10 C12 O2 120.1(7) . . ?
C10 C12 C11 120.7(7) . . ?
C11 C12 O2 119.1(7) . . ?
O2 C13 C16 118.0(6) . . ?
N2 C13 O2 118.6(6) . . ?
N2 C13 C16 123.4(6) . . ?
O1 C14 C15 118.4(6) . . ?
N2 C14 O1 118.3(6) . . ?
N2 C14 C15 123.3(7) . . ?
N1 C15 C14 118.8(7) . . ?
N1 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
N1 C16 C13 117.9(7) . . ?
N1 C16 H16 121.1 . . ?
C13 C16 H16 121.1 . . ?
C18 C17 O1 119.7(7) . . ?
C22 C17 O1 118.7(7) . . ?
C22 C17 C18 121.5(7) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(7) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.9(7) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 P1 117.6(5) . 6_564 ?
C21 C20 P1 124.2(5) . 6_564 ?
C21 C20 C19 118.1(7) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.3(7) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C21 119.0(8) . . ?
C17 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
Cl1 C23 H23A 109.5 . . ?
Cl1 C23 H23B 109.5 . . ?
Cl2 C23 Cl1 110.9(12) . . ?
Cl2 C23 H23A 109.5 . . ?
Cl2 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
Cl3 C36 H36A 110.3 . . ?
Cl3 C36 H36B 110.3 . . ?
Cl11 C36 Cl3 107(3) . . ?
Cl11 C36 H36A 110.3 . . ?
Cl11 C36 H36B 110.3 . . ?
H36A C36 H36B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C6 C3 -33.1(7) . . . . ?
Cu1 P1 C6 C5 149.4(8) . . . . ?
Cu1 P1 C7 C8 99.7(6) . . . . ?
Cu1 P1 C7 C9 -75.3(6) . . . . ?
Cu2 N1 C15 C14 -176.3(6) . . . . ?
Cu2 N1 C16 C13 176.5(5) . . . . ?
P1 C7 C8 C11 -176.7(7) . . . . ?
P1 C7 C9 C10 176.8(7) . . . . ?
P1 C20 C21 C22 173.4(7) 6_564 . . . ?
O1 C14 C15 N1 178.8(7) . . . . ?
O1 C17 C18 C19 172.7(7) . . . . ?
O1 C17 C22 C21 -174.7(8) . . . . ?
O2 C13 C16 N1 179.9(7) . . . . ?
N2 C13 C16 N1 -0.5(11) . . . . ?
N2 C14 C15 N1 -0.3(12) . . . . ?
C1 C2 C3 C6 -3.0(18) . . . . ?
C1 C4 C5 C6 2(2) . . . . ?
C2 C1 C4 C5 -3(3) . . . . ?
C2 C3 C6 P1 -175.4(8) . . . . ?
C2 C3 C6 C5 2.2(15) . . . . ?
C4 C1 C2 C3 3(2) . . . . ?
C4 C5 C6 P1 175.8(11) . . . . ?
C4 C5 C6 C3 -1.7(18) . . . . ?
C6 P1 C7 C8 -131.3(7) . . . . ?
C6 P1 C7 C9 53.7(7) . . . . ?
C7 P1 C6 C3 -158.7(7) . . . . ?
C7 P1 C6 C5 23.8(9) . . . . ?
C7 C8 C11 C12 0.7(13) . . . . ?
C7 C9 C10 C12 -0.6(13) . . . . ?
C8 C7 C9 C10 1.5(12) . . . . ?
C8 C11 C12 O2 -177.2(7) . . . . ?
C8 C11 C12 C10 0.3(13) . . . . ?
C9 C7 C8 C11 -1.6(12) . . . . ?
C9 C10 C12 O2 177.2(7) . . . . ?
C9 C10 C12 C11 -0.3(13) . . . . ?
C12 O2 C13 N2 15.8(10) . . . . ?
C12 O2 C13 C16 -164.6(7) . . . . ?
C13 O2 C12 C10 71.7(9) . . . . ?
C13 O2 C12 C11 -110.7(8) . . . . ?
C13 N2 C14 O1 179.9(7) . . . . ?
C13 N2 C14 C15 -1.0(11) . . . . ?
C14 O1 C17 C18 -62.4(9) . . . . ?
C14 O1 C17 C22 117.0(8) . . . . ?
C14 N2 C13 O2 -179.0(7) . . . . ?
C14 N2 C13 C16 1.4(11) . . . . ?
C15 N1 C16 C13 -0.8(11) . . . . ?
C16 N1 C15 C14 1.2(11) . . . . ?
C17 O1 C14 N2 -3.2(10) . . . . ?
C17 O1 C14 C15 177.6(7) . . . . ?
C17 C18 C19 C20 3.0(12) . . . . ?
C18 C17 C22 C21 4.6(13) . . . . ?
C18 C19 C20 P1 -175.7(6) . . . 6_564 ?
C18 C19 C20 C21 2.5(12) . . . . ?
C19 C20 C21 C22 -4.5(13) . . . . ?
C20 P1 C6 C3 94.3(7) 6_564 . . . ?
C20 P1 C6 C5 -83.3(9) 6_564 . . . ?
C20 P1 C7 C8 -24.2(7) 6_564 . . . ?
C20 P1 C7 C9 160.8(6) 6_564 . . . ?
C20 C21 C22 C17 1.1(14) . . . . ?
C22 C17 C18 C19 -6.6(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.250 0.375 566.2 88.4 '2 CH2Cl2'
2 0.000 0.250 0.625 566.2 88.4 '2 CH2Cl2'
3 0.500 0.250 0.875 566.2 88.4 '2 CH2Cl2'
4 0.500 0.750 0.125 566.2 88.4 '2 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.134
_oxdiff_exptl_absorpt_empirical_full_min 0.404
####################################################################### 
# 
# 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_1-AC
_database_code_depnum_ccdc_archive 'CCDC 2263668'
loop_
_audit_author_name
_audit_author_address
CuI
;zhenghzou university
China
;
_audit_update_record             
;
2023-05-17 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_audit_creation_date             2023-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H30 Cu I N4 O4 P2, 2(C3 H6 O)'
_chemical_formula_sum            'C50 H42 Cu I N4 O6 P2'
_chemical_formula_weight         1047.25
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     ' '
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.9849(2)
_cell_length_b                   16.3986(2)
_cell_length_c                   24.5553(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9255.39(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12966
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      74.1110
_cell_measurement_theta_min      3.7160
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.335
_exptl_absorpt_coefficient_mu    6.999
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
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    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34052
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.358
_diffrn_reflns_theta_min         3.769
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  11.00   0.50    0.50    --    0.00  38.00 -90.00   52
  2  ω    -18.00  24.00   0.50    0.50    --    0.00  38.00  30.00   84
  3  ω     45.00  86.00   0.50    0.50    --    0.00  38.00  30.00   82
  4  ω     32.00  85.00   0.50    0.50    --    0.00  38.00 -90.00  106
  5  ω     33.00 122.00   0.50    2.00    --   95.80 -82.00 -60.00  178
  6  ω     89.00 182.00   0.50    2.00    --   95.80  77.00  90.00  186
  7  ω     83.00 109.00   0.50    2.00    --   95.80  30.00 150.00   52
  8  ω     63.00 101.00   0.50    2.00    --   95.80  82.00  60.00   76
  9  ω    137.00 163.00   0.50    2.00    --   95.80  30.00 150.00   52
 10  ω      7.00 100.00   0.50    2.00    --   95.80 -30.00 120.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0096145000
_diffrn_orient_matrix_UB_12      0.0157421000
_diffrn_orient_matrix_UB_13      0.0611806000
_diffrn_orient_matrix_UB_21      0.0599784000
_diffrn_orient_matrix_UB_22      -0.0414744000
_diffrn_orient_matrix_UB_23      -0.0035267000
_diffrn_orient_matrix_UB_31      0.0282510000
_diffrn_orient_matrix_UB_32      0.0828653000
_diffrn_orient_matrix_UB_33      -0.0134335000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7831
_reflns_number_total             9212
_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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         9212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.030
_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)+(0.0533P)²+20.1652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 C46(H46A,H46B,H46C)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24),
  C25(H25), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44)
2.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.91099(2) 0.23080(2) 0.31087(2) 0.03339(9) Uani 1 1 d . . . . .
Cu1 Cu 0.88783(2) 0.35723(3) 0.24717(2) 0.02141(12) Uani 1 1 d . . . . .
P1 P 0.42049(3) 0.47578(5) 0.21464(3) 0.01985(17) Uani 1 1 d . . . . .
P2 P 0.41792(3) 0.32733(5) 0.33979(3) 0.01970(17) Uani 1 1 d . . . . .
O1 O 0.67880(10) 0.30600(17) 0.34322(10) 0.0283(6) Uani 1 1 d . . . . .
O2 O 0.67937(10) 0.46641(17) 0.18866(11) 0.0357(7) Uani 1 1 d . . . . .
O3 O 0.31845(12) 0.74889(15) 0.34608(11) 0.0310(6) Uani 1 1 d . . . . .
O4 O 0.32722(12) 0.57951(16) 0.49615(10) 0.0335(6) Uani 1 1 d . . . . .
N1 N 0.79607(11) 0.36203(17) 0.25426(12) 0.0233(6) Uani 1 1 d . . . . .
N2 N 0.67745(12) 0.38661(19) 0.26583(12) 0.0260(6) Uani 1 1 d . . . . .
N3 N 0.32256(12) 0.66294(18) 0.42048(12) 0.0250(6) Uani 1 1 d . . . . .
N4 N 0.28776(16) 0.7911(2) 0.48637(14) 0.0390(8) Uani 1 1 d . . . . .
C1 C 0.76637(14) 0.3266(2) 0.29493(14) 0.0252(7) Uani 1 1 d . . . . .
H1 H 0.785869 0.291970 0.320039 0.030 Uiso 1 1 calc R U . . .
C2 C 0.76695(14) 0.4097(2) 0.21943(15) 0.0257(7) Uani 1 1 d . . . . .
H2 H 0.786849 0.436314 0.190561 0.031 Uiso 1 1 calc R U . . .
C3 C 0.70728(14) 0.4198(2) 0.22588(15) 0.0257(7) Uani 1 1 d . . . . .
C4 C 0.70715(14) 0.3406(2) 0.30018(14) 0.0237(7) Uani 1 1 d . . . . .
C5 C 0.61747(14) 0.3089(2) 0.34363(14) 0.0236(7) Uani 1 1 d . . . . .
C6 C 0.58584(15) 0.2803(2) 0.29971(15) 0.0272(8) Uani 1 1 d . . . . .
H6 H 0.604947 0.256578 0.269293 0.033 Uiso 1 1 calc R U . . .
C7 C 0.52574(14) 0.2870(2) 0.30088(14) 0.0243(7) Uani 1 1 d . . . . .
H7 H 0.503720 0.269236 0.270361 0.029 Uiso 1 1 calc R U . . .
C8 C 0.49704(13) 0.3192(2) 0.34597(14) 0.0208(7) Uani 1 1 d . . . . .
C9 C 0.52979(14) 0.3417(2) 0.39108(14) 0.0267(7) Uani 1 1 d . . . . .
H9 H 0.510781 0.360078 0.423166 0.032 Uiso 1 1 calc R U . . .
C10 C 0.59032(14) 0.3375(2) 0.38961(14) 0.0278(8) Uani 1 1 d . . . . .
H10 H 0.612627 0.354323 0.420182 0.033 Uiso 1 1 calc R U . . .
C11 C 0.39117(15) 0.2304(2) 0.36692(14) 0.0240(7) Uani 1 1 d . . . . .
C12 C 0.42372(19) 0.1820(3) 0.40204(17) 0.0374(9) Uani 1 1 d . . . . .
H12 H 0.462237 0.197604 0.411446 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4001(2) 0.1109(3) 0.42339(19) 0.0478(11) Uani 1 1 d . . . . .
H13 H 0.422638 0.077579 0.446943 0.057 Uiso 1 1 calc R U . . .
C14 C 0.3436(2) 0.0887(3) 0.41033(17) 0.0433(10) Uani 1 1 d . . . . .
H14 H 0.326997 0.041158 0.426038 0.052 Uiso 1 1 calc R U . . .
C15 C 0.31174(17) 0.1351(2) 0.37484(17) 0.0341(9) Uani 1 1 d . . . . .
H15 H 0.273342 0.119109 0.365308 0.041 Uiso 1 1 calc R U . . .
C16 C 0.33550(15) 0.2053(2) 0.35288(16) 0.0285(8) Uani 1 1 d . . . . .
H16 H 0.313392 0.236817 0.327855 0.034 Uiso 1 1 calc R U . . .
C17 C 0.39552(14) 0.3992(2) 0.39304(14) 0.0226(7) Uani 1 1 d . . . . .
C18 C 0.34379(16) 0.3870(2) 0.42208(16) 0.0307(8) Uani 1 1 d . . . . .
H18 H 0.323544 0.336788 0.418580 0.037 Uiso 1 1 calc R U . . .
C19 C 0.32174(16) 0.4474(2) 0.45590(16) 0.0319(8) Uani 1 1 d . . . . .
H19 H 0.286272 0.438732 0.474896 0.038 Uiso 1 1 calc R U . . .
C20 C 0.35115(16) 0.5194(2) 0.46185(14) 0.0279(8) Uani 1 1 d . . . . .
C21 C 0.40387(17) 0.5320(2) 0.43601(16) 0.0319(8) Uani 1 1 d . . . . .
H21 H 0.425207 0.580809 0.441980 0.038 Uiso 1 1 calc R U . . .
C22 C 0.42515(15) 0.4723(2) 0.40124(15) 0.0277(7) Uani 1 1 d . . . . .
H22 H 0.460762 0.481527 0.382595 0.033 Uiso 1 1 calc R U . . .
C23 C 0.31606(15) 0.6540(2) 0.47338(15) 0.0276(8) Uani 1 1 d . . . . .
C24 C 0.29719(18) 0.7173(3) 0.50694(16) 0.0374(9) Uani 1 1 d . . . . .
H24 H 0.291060 0.707633 0.544657 0.045 Uiso 1 1 calc R U . . .
C25 C 0.29685(17) 0.8015(2) 0.43315(16) 0.0330(8) Uani 1 1 d . . . . .
H25 H 0.292049 0.853976 0.417347 0.040 Uiso 1 1 calc R U . . .
C26 C 0.31323(15) 0.7363(2) 0.40088(15) 0.0265(7) Uani 1 1 d . . . . .
C27 C 0.34472(16) 0.6855(2) 0.31596(14) 0.0252(7) Uani 1 1 d . . . . .
C28 C 0.31282(15) 0.6503(2) 0.27489(15) 0.0265(7) Uani 1 1 d . . . . .
H28 H 0.273831 0.666799 0.268346 0.032 Uiso 1 1 calc R U . . .
C29 C 0.33847(14) 0.5902(2) 0.24311(14) 0.0252(7) Uani 1 1 d . . . . .
H29 H 0.316866 0.566100 0.214330 0.030 Uiso 1 1 calc R U . . .
C30 C 0.39551(14) 0.5647(2) 0.25275(14) 0.0219(7) Uani 1 1 d . . . . .
C31 C 0.42670(15) 0.6018(2) 0.29500(14) 0.0253(7) Uani 1 1 d . . . . .
H31 H 0.465371 0.584749 0.302529 0.030 Uiso 1 1 calc R U . . .
C32 C 0.40150(16) 0.6636(2) 0.32612(15) 0.0282(8) Uani 1 1 d . . . . .
H32 H 0.423176 0.690082 0.353892 0.034 Uiso 1 1 calc R U . . .
C33 C 0.39612(15) 0.5013(2) 0.14556(14) 0.0257(7) Uani 1 1 d . . . . .
C34 C 0.36408(18) 0.4461(3) 0.11592(16) 0.0362(9) Uani 1 1 d . . . . .
H34 H 0.354302 0.394854 0.131414 0.043 Uiso 1 1 calc R U . . .
C35 C 0.3459(2) 0.4650(3) 0.06322(18) 0.0518(12) Uani 1 1 d . . . . .
H35 H 0.323954 0.426592 0.042795 0.062 Uiso 1 1 calc R U . . .
C36 C 0.3598(3) 0.5398(3) 0.04082(18) 0.0548(14) Uani 1 1 d . . . . .
H36 H 0.347291 0.552802 0.004981 0.066 Uiso 1 1 calc R U . . .
C37 C 0.3918(3) 0.5957(3) 0.07036(18) 0.0524(13) Uani 1 1 d . . . . .
H37 H 0.401062 0.647244 0.055013 0.063 Uiso 1 1 calc R U . . .
C38 C 0.41015(19) 0.5764(3) 0.12222(16) 0.0381(9) Uani 1 1 d . . . . .
H38 H 0.432626 0.614584 0.142288 0.046 Uiso 1 1 calc R U . . .
C39 C 0.49957(14) 0.4816(2) 0.20722(14) 0.0225(7) Uani 1 1 d . . . . .
C40 C 0.52499(16) 0.4108(2) 0.18693(17) 0.0319(8) Uani 1 1 d . . . . .
H40 H 0.501233 0.365328 0.178041 0.038 Uiso 1 1 calc R U . . .
C41 C 0.58461(16) 0.4062(2) 0.17960(18) 0.0353(9) Uani 1 1 d . . . . .
H41 H 0.601816 0.358667 0.164413 0.042 Uiso 1 1 calc R U . . .
C42 C 0.61835(14) 0.4711(2) 0.19460(15) 0.0281(8) Uani 1 1 d . . . . .
C43 C 0.59483(15) 0.5424(2) 0.21423(16) 0.0304(8) Uani 1 1 d . . . . .
H43 H 0.619100 0.586962 0.224036 0.036 Uiso 1 1 calc R U . . .
C44 C 0.53458(15) 0.5478(2) 0.21942(15) 0.0280(8) Uani 1 1 d . . . . .
H44 H 0.517397 0.597350 0.231422 0.034 Uiso 1 1 calc R U . . .
O5 O 0.4473(4) 0.7322(4) 0.4677(3) 0.139(2) Uiso 1 1 d . . . . .
C48 C 0.5011(6) 0.8431(8) 0.4515(5) 0.174(5) Uiso 1 1 d . . . . .
H48A H 0.464639 0.863602 0.435965 0.261 Uiso 1 1 calc R U . . .
H48B H 0.533006 0.853004 0.425862 0.261 Uiso 1 1 calc R U . . .
H48C H 0.509117 0.871383 0.485836 0.261 Uiso 1 1 calc R U . . .
C49 C 0.4958(4) 0.7540(6) 0.4618(4) 0.102(2) Uiso 1 1 d . . . . .
C50 C 0.5525(6) 0.7083(8) 0.4676(6) 0.182(5) Uiso 1 1 d . . . . .
H50A H 0.562590 0.703679 0.506271 0.273 Uiso 1 1 calc R U . . .
H50B H 0.583363 0.737902 0.448418 0.273 Uiso 1 1 calc R U . . .
H50C H 0.548414 0.653659 0.451906 0.273 Uiso 1 1 calc R U . . .
O6 O 0.7152(3) 0.5682(4) 0.3073(3) 0.127(2) Uiso 1 1 d . . . . .
C45 C 0.7019(3) 0.5727(4) 0.3569(3) 0.0819(19) Uiso 1 1 d . . . . .
C46 C 0.6485(3) 0.5321(5) 0.3767(3) 0.092(2) Uiso 1 1 d . . . . .
H46A H 0.626757 0.511803 0.346217 0.139 Uiso 1 1 d R U . . .
H46B H 0.625297 0.570543 0.396557 0.139 Uiso 1 1 d R U . . .
H46C H 0.658877 0.487503 0.400147 0.139 Uiso 1 1 d R U . . .
C47 C 0.7279(3) 0.6350(4) 0.3912(3) 0.089(2) Uiso 1 1 d . . . . .
H47A H 0.758807 0.662961 0.371012 0.134 Uiso 1 1 calc R U . . .
H47B H 0.744479 0.609418 0.423823 0.134 Uiso 1 1 calc R U . . .
H47C H 0.698119 0.674494 0.402015 0.134 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6512(5) . ?
Cu1 P1 2.2852(10) 6_656 ?
Cu1 P2 2.2974(9) 6_656 ?
Cu1 N1 2.118(3) . ?
P1 C30 1.825(3) . ?
P1 C33 1.835(4) . ?
P1 C39 1.829(3) . ?
P2 C8 1.830(3) . ?
P2 C11 1.830(4) . ?
P2 C17 1.834(4) . ?
O1 C4 1.365(4) . ?
O1 C5 1.411(4) . ?
O2 C3 1.353(4) . ?
O2 C42 1.412(4) . ?
O3 C26 1.367(4) . ?
O3 C27 1.412(4) . ?
O4 C20 1.408(4) . ?
O4 C23 1.367(4) . ?
N1 C1 1.342(4) . ?
N1 C2 1.338(5) . ?
N2 C3 1.315(4) . ?
N2 C4 1.322(4) . ?
N3 C23 1.316(5) . ?
N3 C26 1.313(5) . ?
N4 C24 1.329(5) . ?
N4 C25 1.334(5) . ?
C1 H1 0.9500 . ?
C1 C4 1.387(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(4) . ?
C5 C6 1.382(5) . ?
C5 C10 1.373(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(5) . ?
C8 C9 1.389(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(5) . ?
C11 C16 1.387(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(5) . ?
C17 C22 1.393(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(5) . ?
C20 C21 1.383(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.383(5) . ?
C27 C28 1.374(5) . ?
C27 C32 1.376(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(4) . ?
C30 C31 1.400(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(5) . ?
C33 C38 1.396(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(5) . ?
C39 C44 1.384(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.368(6) . ?
C42 C43 1.375(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(5) . ?
C44 H44 0.9500 . ?
O5 C49 1.181(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C49 1.488(13) . ?
C49 C50 1.510(15) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O6 C45 1.256(8) . ?
C45 C46 1.478(10) . ?
C45 C47 1.453(10) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9599 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 I1 110.93(3) 6_656 . ?
P1 Cu1 P2 117.65(4) 6_656 6_656 ?
P2 Cu1 I1 108.72(3) 6_656 . ?
N1 Cu1 I1 100.40(8) . . ?
N1 Cu1 P1 105.18(8) . 6_656 ?
N1 Cu1 P2 112.59(8) . 6_656 ?
C30 P1 Cu1 111.45(11) . 6_556 ?
C30 P1 C33 101.29(16) . . ?
C30 P1 C39 108.76(16) . . ?
C33 P1 Cu1 118.24(12) . 6_556 ?
C39 P1 Cu1 114.33(11) . 6_556 ?
C39 P1 C33 101.50(16) . . ?
C8 P2 Cu1 113.07(11) . 6_556 ?
C8 P2 C11 103.89(16) . . ?
C8 P2 C17 105.47(15) . . ?
C11 P2 Cu1 115.01(12) . 6_556 ?
C11 P2 C17 101.80(16) . . ?
C17 P2 Cu1 116.16(11) . 6_556 ?
C4 O1 C5 118.0(3) . . ?
C3 O2 C42 115.6(3) . . ?
C26 O3 C27 116.2(3) . . ?
C23 O4 C20 117.0(3) . . ?
C1 N1 Cu1 123.5(2) . . ?
C2 N1 Cu1 117.9(2) . . ?
C2 N1 C1 118.3(3) . . ?
C3 N2 C4 116.3(3) . . ?
C26 N3 C23 116.5(3) . . ?
C24 N4 C25 117.6(3) . . ?
N1 C1 H1 120.1 . . ?
N1 C1 C4 119.8(3) . . ?
C4 C1 H1 120.1 . . ?
N1 C2 H2 120.3 . . ?
N1 C2 C3 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
O2 C3 C2 117.3(3) . . ?
N2 C3 O2 119.4(3) . . ?
N2 C3 C2 123.4(3) . . ?
O1 C4 C1 118.1(3) . . ?
N2 C4 O1 119.0(3) . . ?
N2 C4 C1 122.9(3) . . ?
C6 C5 O1 120.6(3) . . ?
C10 C5 O1 118.1(3) . . ?
C10 C5 C6 121.2(3) . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(3) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 P2 115.6(2) . . ?
C9 C8 P2 125.8(3) . . ?
C9 C8 C7 118.6(3) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 C9 119.5(3) . . ?
C5 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 P2 122.7(3) . . ?
C16 C11 P2 118.4(3) . . ?
C16 C11 C12 118.8(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.9(4) . . ?
C15 C16 H16 119.6 . . ?
C18 C17 P2 120.6(3) . . ?
C22 C17 P2 121.3(3) . . ?
C22 C17 C18 117.7(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 O4 118.3(3) . . ?
C19 C20 C21 120.8(3) . . ?
C21 C20 O4 120.8(3) . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.0(4) . . ?
C22 C21 H21 120.5 . . ?
C17 C22 H22 119.2 . . ?
C21 C22 C17 121.6(3) . . ?
C21 C22 H22 119.2 . . ?
O4 C23 C24 118.8(3) . . ?
N3 C23 O4 118.9(3) . . ?
N3 C23 C24 122.4(4) . . ?
N4 C24 C23 120.3(4) . . ?
N4 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
N4 C25 H25 119.9 . . ?
N4 C25 C26 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
O3 C26 C25 118.1(3) . . ?
N3 C26 O3 119.0(3) . . ?
N3 C26 C25 122.9(4) . . ?
C28 C27 O3 117.8(3) . . ?
C28 C27 C32 122.0(3) . . ?
C32 C27 O3 120.2(3) . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.0(3) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.1(3) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 P1 116.6(3) . . ?
C29 C30 C31 118.4(3) . . ?
C31 C30 P1 124.5(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 118.9(3) . . ?
C27 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C34 C33 P1 120.2(3) . . ?
C34 C33 C38 119.1(4) . . ?
C38 C33 P1 120.7(3) . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.7(4) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.7(4) . . ?
C37 C38 H38 119.6 . . ?
C40 C39 P1 114.1(3) . . ?
C44 C39 P1 126.7(3) . . ?
C44 C39 C40 119.2(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.5(4) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 118.9(4) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 O2 119.5(3) . . ?
C41 C42 C43 122.2(3) . . ?
C43 C42 O2 118.2(3) . . ?
C42 C43 H43 120.8 . . ?
C42 C43 C44 118.5(4) . . ?
C44 C43 H43 120.8 . . ?
C39 C44 C43 120.6(3) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
O5 C49 C48 113.3(10) . . ?
O5 C49 C50 130.8(10) . . ?
C48 C49 C50 115.6(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O6 C45 C46 119.6(7) . . ?
O6 C45 C47 120.2(7) . . ?
C47 C45 C46 117.9(7) . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C45 C46 H46C 109.6 . . ?
H46A C46 H46B 109.4 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C30 C29 -79.8(3) 6_556 . . . ?
Cu1 P1 C30 C31 92.0(3) 6_556 . . . ?
Cu1 P1 C33 C34 -6.7(4) 6_556 . . . ?
Cu1 P1 C33 C38 173.9(3) 6_556 . . . ?
Cu1 P1 C39 C40 44.5(3) 6_556 . . . ?
Cu1 P1 C39 C44 -135.7(3) 6_556 . . . ?
Cu1 P2 C8 C7 -34.4(3) 6_556 . . . ?
Cu1 P2 C8 C9 145.9(3) 6_556 . . . ?
Cu1 P2 C11 C12 146.0(3) 6_556 . . . ?
Cu1 P2 C11 C16 -35.7(3) 6_556 . . . ?
Cu1 P2 C17 C18 91.7(3) 6_556 . . . ?
Cu1 P2 C17 C22 -80.2(3) 6_556 . . . ?
Cu1 N1 C1 C4 172.4(3) . . . . ?
Cu1 N1 C2 C3 -174.5(3) . . . . ?
P1 C30 C31 C32 -172.5(3) . . . . ?
P1 C33 C34 C35 -179.5(3) . . . . ?
P1 C33 C38 C37 -179.9(4) . . . . ?
P1 C39 C40 C41 -179.4(3) . . . . ?
P1 C39 C44 C43 176.9(3) . . . . ?
P2 C8 C9 C10 -175.8(3) . . . . ?
P2 C11 C12 C13 176.9(3) . . . . ?
P2 C11 C16 C15 -176.0(3) . . . . ?
P2 C17 C18 C19 -169.4(3) . . . . ?
P2 C17 C22 C21 170.8(3) . . . . ?
O1 C5 C6 C7 -177.7(3) . . . . ?
O1 C5 C10 C9 179.5(3) . . . . ?
O2 C42 C43 C44 179.1(3) . . . . ?
O3 C27 C28 C29 177.2(3) . . . . ?
O3 C27 C32 C31 -178.7(3) . . . . ?
O4 C20 C21 C22 -178.1(3) . . . . ?
O4 C23 C24 N4 177.8(4) . . . . ?
N1 C1 C4 O1 -177.5(3) . . . . ?
N1 C1 C4 N2 1.5(6) . . . . ?
N1 C2 C3 O2 -177.9(3) . . . . ?
N1 C2 C3 N2 2.0(6) . . . . ?
N3 C23 C24 N4 -3.3(6) . . . . ?
N4 C25 C26 O3 175.9(3) . . . . ?
N4 C25 C26 N3 -2.4(6) . . . . ?
C1 N1 C2 C3 -1.0(5) . . . . ?
C2 N1 C1 C4 -0.7(5) . . . . ?
C3 O2 C42 C41 -75.1(5) . . . . ?
C3 O2 C42 C43 106.5(4) . . . . ?
C3 N2 C4 O1 178.5(3) . . . . ?
C3 N2 C4 C1 -0.6(5) . . . . ?
C4 O1 C5 C6 53.6(5) . . . . ?
C4 O1 C5 C10 -129.0(4) . . . . ?
C4 N2 C3 O2 178.8(3) . . . . ?
C4 N2 C3 C2 -1.2(5) . . . . ?
C5 O1 C4 N2 11.2(5) . . . . ?
C5 O1 C4 C1 -169.7(3) . . . . ?
C5 C6 C7 C8 -2.1(6) . . . . ?
C6 C5 C10 C9 -3.2(6) . . . . ?
C6 C7 C8 P2 177.7(3) . . . . ?
C6 C7 C8 C9 -2.6(5) . . . . ?
C7 C8 C9 C10 4.5(5) . . . . ?
C8 P2 C11 C12 21.8(4) . . . . ?
C8 P2 C11 C16 -159.8(3) . . . . ?
C8 P2 C17 C18 -142.2(3) . . . . ?
C8 P2 C17 C22 45.9(3) . . . . ?
C8 C9 C10 C5 -1.7(6) . . . . ?
C10 C5 C6 C7 5.1(6) . . . . ?
C11 P2 C8 C7 91.0(3) . . . . ?
C11 P2 C8 C9 -88.7(3) . . . . ?
C11 P2 C17 C18 -34.0(3) . . . . ?
C11 P2 C17 C22 154.1(3) . . . . ?
C11 C12 C13 C14 -0.9(7) . . . . ?
C12 C11 C16 C15 2.3(6) . . . . ?
C12 C13 C14 C15 2.4(7) . . . . ?
C13 C14 C15 C16 -1.4(6) . . . . ?
C14 C15 C16 C11 -1.0(6) . . . . ?
C16 C11 C12 C13 -1.4(6) . . . . ?
C17 P2 C8 C7 -162.3(3) . . . . ?
C17 P2 C8 C9 18.0(4) . . . . ?
C17 P2 C11 C12 -87.6(3) . . . . ?
C17 P2 C11 C16 90.7(3) . . . . ?
C17 C18 C19 C20 -1.1(6) . . . . ?
C18 C17 C22 C21 -1.3(5) . . . . ?
C18 C19 C20 O4 179.5(3) . . . . ?
C18 C19 C20 C21 -2.3(6) . . . . ?
C19 C20 C21 C22 3.7(6) . . . . ?
C20 O4 C23 N3 6.7(5) . . . . ?
C20 O4 C23 C24 -174.4(3) . . . . ?
C20 C21 C22 C17 -1.9(6) . . . . ?
C22 C17 C18 C19 2.8(6) . . . . ?
C23 O4 C20 C19 -122.3(4) . . . . ?
C23 O4 C20 C21 59.5(5) . . . . ?
C23 N3 C26 O3 -179.0(3) . . . . ?
C23 N3 C26 C25 -0.6(5) . . . . ?
C24 N4 C25 C26 2.5(6) . . . . ?
C25 N4 C24 C23 0.2(6) . . . . ?
C26 O3 C27 C28 120.8(4) . . . . ?
C26 O3 C27 C32 -62.6(4) . . . . ?
C26 N3 C23 O4 -177.7(3) . . . . ?
C26 N3 C23 C24 3.4(5) . . . . ?
C27 O3 C26 N3 -12.1(5) . . . . ?
C27 O3 C26 C25 169.4(3) . . . . ?
C27 C28 C29 C30 0.8(5) . . . . ?
C28 C27 C32 C31 -2.3(5) . . . . ?
C28 C29 C30 P1 171.6(3) . . . . ?
C28 C29 C30 C31 -0.7(5) . . . . ?
C29 C30 C31 C32 -0.9(5) . . . . ?
C30 P1 C33 C34 -128.7(3) . . . . ?
C30 P1 C33 C38 51.8(3) . . . . ?
C30 P1 C39 C40 169.8(3) . . . . ?
C30 P1 C39 C44 -10.4(4) . . . . ?
C30 C31 C32 C27 2.3(5) . . . . ?
C32 C27 C28 C29 0.7(5) . . . . ?
C33 P1 C30 C29 46.9(3) . . . . ?
C33 P1 C30 C31 -141.3(3) . . . . ?
C33 P1 C39 C40 -84.0(3) . . . . ?
C33 P1 C39 C44 95.8(3) . . . . ?
C33 C34 C35 C36 -0.4(7) . . . . ?
C34 C33 C38 C37 0.7(6) . . . . ?
C34 C35 C36 C37 0.2(8) . . . . ?
C35 C36 C37 C38 0.5(8) . . . . ?
C36 C37 C38 C33 -0.9(7) . . . . ?
C38 C33 C34 C35 0.0(6) . . . . ?
C39 P1 C30 C29 153.3(3) . . . . ?
C39 P1 C30 C31 -34.9(3) . . . . ?
C39 P1 C33 C34 119.2(3) . . . . ?
C39 P1 C33 C38 -60.2(3) . . . . ?
C39 C40 C41 C42 2.5(6) . . . . ?
C40 C39 C44 C43 -3.4(5) . . . . ?
C40 C41 C42 O2 178.4(4) . . . . ?
C40 C41 C42 C43 -3.2(6) . . . . ?
C41 C42 C43 C44 0.7(6) . . . . ?
C42 O2 C3 N2 -3.7(5) . . . . ?
C42 O2 C3 C2 176.2(3) . . . . ?
C42 C43 C44 C39 2.7(6) . . . . ?
C44 C39 C40 C41 0.7(6) . . . . ?

_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 1.745
_oxdiff_exptl_absorpt_empirical_full_min 0.641
####################################################################### 
# 
# 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_2-EtOH
_database_code_depnum_ccdc_archive 'CCDC 2263671'
loop_
_audit_author_name
_audit_author_address
CuI
;zhenghzou university
China
;
_audit_update_record             
;
2023-05-17 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_audit_creation_date             2023-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H30 Cu2 I2 N4 O4 P2, 5(C2 H6 O)'
_chemical_formula_sum            'C54 H60 Cu2 I2 N4 O9 P2'
_chemical_formula_weight         1351.88
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     ' '
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   16.95920(10)
_cell_length_b                   16.95920(10)
_cell_length_c                   43.1583(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12412.95(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    44009
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      73.9300
_cell_measurement_theta_min      2.8310
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    9.566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (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    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5424
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            70553
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.381
_diffrn_reflns_theta_min         2.799
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  58.00   0.50    0.50    --    0.00  38.00   0.00  120
  2  ω    -89.00  19.00   0.50    0.50    --    0.00 -38.00  60.00  216
  3  ω    -28.00  89.00   0.50    0.50    --    0.00  77.00  30.00  234
  4  ω    -35.00  -3.00   0.50    0.50    --    0.00 -38.00-180.00   64
  5  ω     12.00 115.00   0.50    1.19    --   95.80 -27.00  95.00  206
  6  ω     77.00 185.00   0.50    1.19    --   95.80  15.00-150.00  216
  7  ω     34.00  71.00   0.50    1.19    --   95.80 -77.00-120.00   74
  8  ω      7.00 126.00   0.50    1.19    --   95.80 -82.00   0.00  238
  9  ω    118.00 156.00   0.50    1.19    --   95.80  30.00 120.00   76
 10  ω     55.00 128.00   0.50    1.19    --   95.80 -82.00-180.00  146
 11  ω      9.00  67.00   0.50    1.19    --   95.80 -30.00   0.00  116
 12  ω     90.00 115.00   0.50    1.19    --   95.80 -30.00   0.00   50
 13  ω     12.00 118.00   0.50    1.19    --   95.80 -61.00-120.00  212
 14  ω     91.00 125.00   0.50    1.19    --   95.80 -82.00 -90.00   68
 15  ω      6.00 127.00   0.50    1.19    --   95.80 -82.00  90.00  242
 16  ω     86.00 111.00   0.50    1.19    --   95.80 -82.00  30.00   50
 17  ω     76.00 121.00   0.50    1.19    --   95.80 -82.00 -60.00   90
 18  ω      6.00 105.00   0.50    1.19    --   95.80 -61.00  90.00  198
 19  ω     97.00 122.00   0.50    1.19    --   95.80  30.00   0.00   50
 20  ω     75.00 100.00   0.50    1.19    --   95.80  45.00-180.00   50
 21  ω     77.00 102.00   0.50    1.19    --   95.80 -82.00-150.00   50
 22  ω      6.00 114.00   0.50    1.19    --   95.80 -45.00-120.00  216
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0394216000
_diffrn_orient_matrix_UB_12      -0.0751961000
_diffrn_orient_matrix_UB_13      0.0126844000
_diffrn_orient_matrix_UB_21      0.0807572000
_diffrn_orient_matrix_UB_22      0.0415084000
_diffrn_orient_matrix_UB_23      -0.0007376000
_diffrn_orient_matrix_UB_31      -0.0132247000
_diffrn_orient_matrix_UB_32      0.0295403000
_diffrn_orient_matrix_UB_33      0.0333646000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6034
_reflns_number_total             6293
_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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         6293
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+36.4591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1027
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C25-O3
 1.54 with sigma of 0.01
 C24-C23
 1.43 with sigma of 0.01
 C28B-O5A
 2.5 with sigma of 0.01
 C27A-C28B
 1.54 with sigma of 0.01
 C23-C24 = C26-C25
 1.53 with sigma of 0.01
 C23-C24
 1.53 with sigma of 0.01
 C26-C25
 1.43 with sigma of 0.01
 O5A-C27A
 1.43 with sigma of 0.01
 O4-C24 = O3-C25
 1.43 with sigma of 0.01
 O4-C24
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O4 \\sim C23 \\sim C24: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O5A \\sim C27A \\sim C28B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O3 \\sim C25 \\sim C26: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O4(0.5) H4(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C24(0.5)
 H24A(0.5) H24B(0.5) O5A(0.5) H5A(0.5) C27A(0.5) H27A(0.5) H27B(0.5) C28B(0.5)
 H28A(0.5) H28B(0.5) H28C(0.5) O5B(0.5) H5B(0.5) C27B(0.5) H27C(0.5) H27D(0.5)
 C28A(0.5) H28D(0.5) H28E(0.5) H28F(0.5)
5.a Riding coordinates:
 C23(H23A,H23B,H23C)
5.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C24(H24A,H24B), C27A(H27A,H27B), C27B(H27C,H27D)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22)
5.d Tetrahedral OH refined with riding coordinates:
 O3(H3), O5A(H5A), O5B(H5B)
5.e Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C28B(H28A,H28B,H28C), C28A(H28D,H28E,H28F)
5.f Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.49801(2) 0.88026(2) 0.51456(2) 0.03704(9) Uani 1 1 d . . . . .
Cu1 Cu 0.000000 0.750000 0.72674(2) 0.03085(15) Uani 1 2 d S T P . .
Cu2 Cu 0.500000 0.750000 0.54484(2) 0.03174(15) Uani 1 2 d S T P . .
P1 P 0.00465(4) 0.63603(4) 0.69787(2) 0.02727(16) Uani 1 1 d . . . . .
O1 O 0.30714(13) 0.62128(13) 0.62694(6) 0.0380(5) Uani 1 1 d . . . . .
O2 O 0.23012(14) 0.86700(14) 0.59313(5) 0.0373(5) Uani 1 1 d . . . . .
N1 N 0.26731(15) 0.74399(15) 0.60991(6) 0.0312(5) Uani 1 1 d . . . . .
N2 N 0.40043(16) 0.75191(15) 0.57312(6) 0.0327(5) Uani 1 1 d . . . . .
C1 C 0.34837(18) 0.81144(19) 0.57359(7) 0.0327(6) Uani 1 1 d . . . . .
H1 H 0.356571 0.856807 0.561086 0.039 Uiso 1 1 calc R U . . .
C2 C 0.38691(19) 0.68914(19) 0.59105(8) 0.0340(7) Uani 1 1 d . . . . .
H2 H 0.423269 0.646538 0.591322 0.041 Uiso 1 1 calc R U . . .
C3 C 0.31961(18) 0.68639(18) 0.60928(8) 0.0313(6) Uani 1 1 d . . . . .
C4 C 0.28235(18) 0.80614(18) 0.59252(7) 0.0311(6) Uani 1 1 d . . . . .
C5 C 0.23911(18) 0.62134(18) 0.64568(8) 0.0327(6) Uani 1 1 d . . . . .
C6 C 0.1851(2) 0.5619(2) 0.64087(9) 0.0425(8) Uani 1 1 d . . . . .
H6 H 0.195451 0.521221 0.626314 0.051 Uiso 1 1 calc R U . . .
C7 C 0.1152(2) 0.5627(2) 0.65772(9) 0.0411(8) Uani 1 1 d . . . . .
H7 H 0.078102 0.521252 0.655122 0.049 Uiso 1 1 calc R U . . .
C8 C 0.09943(17) 0.62349(18) 0.67830(7) 0.0296(6) Uani 1 1 d . . . . .
C9 C 0.15717(18) 0.68053(19) 0.68355(7) 0.0322(6) Uani 1 1 d . . . . .
H9 H 0.147902 0.721103 0.698286 0.039 Uiso 1 1 calc R U . . .
C10 C 0.22777(19) 0.6786(2) 0.66752(8) 0.0344(7) Uani 1 1 d . . . . .
H10 H 0.267712 0.716481 0.671620 0.041 Uiso 1 1 calc R U . . .
C11 C -0.01066(18) 0.54121(19) 0.71723(8) 0.0340(7) Uani 1 1 d . . . . .
C12 C -0.0348(2) 0.4735(2) 0.70179(10) 0.0487(9) Uani 1 1 d . . . . .
H12 H -0.046850 0.476009 0.680321 0.058 Uiso 1 1 calc R U . . .
C13 C -0.0414(3) 0.4022(2) 0.71746(13) 0.0655(12) Uani 1 1 d . . . . .
H13 H -0.057851 0.356002 0.706840 0.079 Uiso 1 1 calc R U . . .
C14 C -0.0234(4) 0.3994(3) 0.74897(14) 0.0753(15) Uani 1 1 d . . . . .
H14 H -0.027642 0.350969 0.759890 0.090 Uiso 1 1 calc R U . . .
C15 C 0.0004(4) 0.4664(3) 0.76438(11) 0.0707(15) Uani 1 1 d . . . . .
H15 H 0.012682 0.464076 0.785835 0.085 Uiso 1 1 calc R U . . .
C16 C 0.0064(3) 0.5376(2) 0.74852(9) 0.0471(9) Uani 1 1 d . . . . .
H16 H 0.022263 0.583852 0.759237 0.057 Uiso 1 1 calc R U . . .
C17 C 0.19825(19) 0.8875(2) 0.64701(8) 0.0383(7) Uani 1 1 d . . . . .
H17 H 0.251379 0.902286 0.650906 0.046 Uiso 1 1 calc R U . . .
C18 C 0.17522(19) 0.86567(18) 0.61775(8) 0.0332(7) Uani 1 1 d . . . . .
C19 C 0.0987(2) 0.8447(2) 0.61153(8) 0.0388(7) Uani 1 1 d . . . . .
H19 H 0.083550 0.829697 0.591181 0.047 Uiso 1 1 calc R U . . .
C20 C 0.04347(19) 0.8457(2) 0.63549(8) 0.0359(7) Uani 1 1 d . . . . .
H20 H -0.009575 0.831175 0.631328 0.043 Uiso 1 1 calc R U . . .
C21 C 0.06494(17) 0.86773(17) 0.66538(7) 0.0286(6) Uani 1 1 d . . . . .
C22 C 0.14336(19) 0.8879(2) 0.67087(8) 0.0362(7) Uani 1 1 d . . . . .
H22 H 0.159447 0.902164 0.691201 0.043 Uiso 1 1 calc R U . . .
O3 O 0.2827(3) 0.9484(4) 0.72738(14) 0.1236(17) Uiso 1 1 d D U . . .
H3 H 0.288588 0.899603 0.725110 0.185 Uiso 1 1 calc R U . . .
C25 C 0.2427(7) 0.9641(8) 0.7570(2) 0.174(4) Uiso 1 1 d D U . . .
H25A H 0.185248 0.963022 0.753000 0.209 Uiso 1 1 calc R U . . .
H25B H 0.254511 0.919371 0.771003 0.209 Uiso 1 1 calc R U . . .
C26 C 0.2597(10) 1.0359(8) 0.7738(3) 0.231(7) Uiso 1 1 d D U . . .
H26A H 0.313052 1.033017 0.782479 0.346 Uiso 1 1 calc R U . . .
H26B H 0.221463 1.042435 0.790602 0.346 Uiso 1 1 calc R U . . .
H26C H 0.256263 1.081017 0.759649 0.346 Uiso 1 1 calc R U . . .
O4 O 0.1319(14) 1.1296(18) 0.6444(6) 0.250(9) Uiso 0.5 1 d D U P . .
H4 H 0.123785 1.137756 0.663321 0.374 Uiso 0.5 1 calc R U P . .
C23 C 0.0645(16) 1.0773(15) 0.5989(6) 0.182(9) Uiso 0.5 1 d D U P . .
H23A H 0.018276 1.085719 0.585671 0.273 Uiso 0.5 1 d R U P . .
H23B H 0.068636 1.021259 0.604161 0.273 Uiso 0.5 1 d R U P . .
H23C H 0.112136 1.093849 0.587761 0.273 Uiso 0.5 1 d R U P . .
C24 C 0.0568(16) 1.1234(19) 0.6283(6) 0.221(10) Uiso 0.5 1 d D U P . .
H24A H 0.037041 1.176956 0.623481 0.265 Uiso 0.5 1 calc R U P . .
H24B H 0.017893 1.097349 0.641972 0.265 Uiso 0.5 1 calc R U P . .
O5A O 0.2660(8) 1.0799(8) 0.6859(3) 0.134(4) Uiso 0.5 1 d D U P A 1
H5A H 0.268189 1.043630 0.699133 0.200 Uiso 0.5 1 calc R U P A 1
C27A C 0.2919(19) 1.1517(16) 0.6995(8) 0.260(13) Uiso 0.5 1 d D U P A 1
H27A H 0.299746 1.143147 0.721981 0.311 Uiso 0.5 1 calc R U P A 1
H27B H 0.249734 1.191688 0.697072 0.311 Uiso 0.5 1 calc R U P A 1
C28B C 0.3686(18) 1.1848(19) 0.6857(10) 0.281(16) Uiso 0.5 1 d D U P A 1
H28A H 0.362863 1.189860 0.663164 0.422 Uiso 0.5 1 calc R U P A 1
H28B H 0.412263 1.148934 0.690358 0.422 Uiso 0.5 1 calc R U P A 1
H28C H 0.379465 1.236728 0.694679 0.422 Uiso 0.5 1 calc R U P A 1
O5B O 0.3331(11) 1.0411(11) 0.6848(4) 0.183(6) Uiso 0.5 1 d . . P B 2
H5B H 0.334861 1.022649 0.702854 0.275 Uiso 0.5 1 calc R U P B 2
C27B C 0.3385(16) 1.1265(16) 0.6861(6) 0.158(8) Uiso 0.5 1 d . . P B 2
H27C H 0.296093 1.146275 0.672409 0.189 Uiso 0.5 1 calc R U P B 2
H27D H 0.388783 1.140090 0.675821 0.189 Uiso 0.5 1 calc R U P B 2
C28A C 0.335(3) 1.179(3) 0.7158(11) 0.31(2) Uiso 0.5 1 d . . P B 2
H28D H 0.293076 1.218655 0.713456 0.458 Uiso 0.5 1 calc R U P B 2
H28E H 0.385636 1.205938 0.718660 0.458 Uiso 0.5 1 calc R U P B 2
H28F H 0.323772 1.146191 0.733917 0.458 Uiso 0.5 1 calc R U P B 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
I1 Cu1 2.7469(4) 7_554 ?
I1 Cu2 2.5670(4) . ?
Cu1 Cu2 2.9390(9) 3 ?
Cu1 P1 2.3011(8) 6_464 ?
Cu1 P1 2.3011(8) . ?
Cu2 N2 2.084(3) . ?
Cu2 N2 2.084(3) 6_564 ?
P1 C8 1.828(3) . ?
P1 C11 1.831(3) . ?
P1 C21 1.834(3) 6_464 ?
O1 C3 1.358(4) . ?
O1 C5 1.409(4) . ?
O2 C4 1.360(4) . ?
O2 C18 1.413(4) . ?
N1 C3 1.320(4) . ?
N1 C4 1.319(4) . ?
N2 C1 1.341(4) . ?
N2 C2 1.336(4) . ?
C1 H1 0.9500 . ?
C1 C4 1.389(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(4) . ?
C5 C6 1.377(5) . ?
C5 C10 1.367(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(5) . ?
C8 C9 1.395(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(5) . ?
C11 C16 1.382(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.373(5) . ?
C17 C22 1.388(5) . ?
C18 C19 1.372(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(5) . ?
C21 C22 1.394(4) . ?
C22 H22 0.9500 . ?
O3 H3 0.8400 . ?
O3 C25 1.472(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.447(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O4 H4 0.8400 . ?
O4 C24 1.454(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9801 . ?
C23 H23C 0.9799 . ?
C23 C24 1.497(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O5A H5A 0.8400 . ?
O5A C27A 1.422(10) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28B 1.537(10) . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
O5B H5B 0.8400 . ?
O5B C27B 1.45(3) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28A 1.56(5) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 I1 Cu1 67.064(18) . 7_554 ?
I1 Cu1 I1 107.09(2) 8_354 3 ?
I1 Cu1 Cu2 53.546(12) 3 3 ?
I1 Cu1 Cu2 53.546(12) 8_354 3 ?
P1 Cu1 I1 109.818(19) . 3 ?
P1 Cu1 I1 109.820(19) 6_464 8_354 ?
P1 Cu1 I1 107.732(18) 6_464 3 ?
P1 Cu1 I1 107.732(19) . 8_354 ?
P1 Cu1 Cu2 122.79(2) 6_464 3 ?
P1 Cu1 Cu2 122.79(2) . 3 ?
P1 Cu1 P1 114.41(5) . 6_464 ?
I1 Cu2 I1 118.78(3) . 6_564 ?
I1 Cu2 Cu1 59.393(14) . 7_554 ?
I1 Cu2 Cu1 59.390(14) 6_564 7_554 ?
N2 Cu2 I1 105.91(7) 6_564 6_564 ?
N2 Cu2 I1 108.80(7) . 6_564 ?
N2 Cu2 I1 108.79(7) 6_564 . ?
N2 Cu2 I1 105.91(7) . . ?
N2 Cu2 Cu1 125.84(8) 6_564 7_554 ?
N2 Cu2 Cu1 125.85(8) . 7_554 ?
N2 Cu2 N2 108.31(16) . 6_564 ?
C8 P1 Cu1 112.21(10) . . ?
C8 P1 C11 103.50(14) . . ?
C8 P1 C21 102.05(14) . 6_464 ?
C11 P1 Cu1 119.05(12) . . ?
C11 P1 C21 103.13(15) . 6_464 ?
C21 P1 Cu1 114.91(10) 6_464 . ?
C3 O1 C5 116.7(2) . . ?
C4 O2 C18 115.6(2) . . ?
C4 N1 C3 116.7(3) . . ?
C1 N2 Cu2 123.6(2) . . ?
C2 N2 Cu2 117.8(2) . . ?
C2 N2 C1 118.5(3) . . ?
N2 C1 H1 120.3 . . ?
N2 C1 C4 119.4(3) . . ?
C4 C1 H1 120.3 . . ?
N2 C2 H2 120.1 . . ?
N2 C2 C3 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
O1 C3 C2 118.3(3) . . ?
N1 C3 O1 119.0(3) . . ?
N1 C3 C2 122.7(3) . . ?
O2 C4 C1 119.2(3) . . ?
N1 C4 O2 118.0(3) . . ?
N1 C4 C1 122.9(3) . . ?
C6 C5 O1 117.2(3) . . ?
C10 C5 O1 120.8(3) . . ?
C10 C5 C6 122.0(3) . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(3) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 P1 123.5(2) . . ?
C7 C8 C9 118.9(3) . . ?
C9 C8 P1 117.5(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 C9 118.9(3) . . ?
C5 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 P1 123.3(3) . . ?
C16 C11 P1 117.1(3) . . ?
C16 C11 C12 119.6(3) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.1(4) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.3(4) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 H17 120.2 . . ?
C18 C17 C22 119.5(3) . . ?
C22 C17 H17 120.2 . . ?
C17 C18 O2 120.0(3) . . ?
C19 C18 O2 118.7(3) . . ?
C19 C18 C17 121.3(3) . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.1(3) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 P1 122.1(2) . 6_464 ?
C20 C21 C22 118.2(3) . . ?
C22 C21 P1 119.5(2) . 6_464 ?
C17 C22 C21 120.8(3) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C25 O3 H3 109.5 . . ?
O3 C25 H25A 107.4 . . ?
O3 C25 H25B 107.4 . . ?
H25A C25 H25B 106.9 . . ?
C26 C25 O3 119.7(11) . . ?
C26 C25 H25A 107.4 . . ?
C26 C25 H25B 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 O4 H4 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 110.3 . . ?
C24 C23 H23B 108.4 . . ?
C24 C23 H23C 109.7 . . ?
O4 C24 C23 111(2) . . ?
O4 C24 H24A 109.3 . . ?
O4 C24 H24B 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C27A O5A H5A 109.5 . . ?
O5A C27A H27A 108.7 . . ?
O5A C27A H27B 108.6 . . ?
O5A C27A C28B 114.4(11) . . ?
H27A C27A H27B 107.6 . . ?
C28B C27A H27A 108.7 . . ?
C28B C27A H27B 108.6 . . ?
C27A C28B H28A 109.5 . . ?
C27A C28B H28B 109.5 . . ?
C27A C28B H28C 109.5 . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C27B O5B H5B 109.5 . . ?
O5B C27B H27C 105.6 . . ?
O5B C27B H27D 105.6 . . ?
O5B C27B C28A 127(3) . . ?
H27C C27B H27D 106.1 . . ?
C28A C27B H27C 105.6 . . ?
C28A C27B H27D 105.6 . . ?
C27B C28A H28D 109.5 . . ?
C27B C28A H28E 109.5 . . ?
C27B C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C8 C7 -175.2(3) . . . . ?
Cu1 P1 C8 C9 2.0(3) . . . . ?
Cu1 P1 C11 C12 158.0(3) . . . . ?
Cu1 P1 C11 C16 -24.9(3) . . . . ?
Cu2 N2 C1 C4 177.9(2) . . . . ?
Cu2 N2 C2 C3 -177.3(2) . . . . ?
P1 C8 C9 C10 -174.4(2) . . . . ?
P1 C11 C12 C13 176.6(4) . . . . ?
P1 C11 C16 C15 -176.4(4) . . . . ?
P1 C21 C22 C17 176.8(3) 6_464 . . . ?
O1 C5 C6 C7 -176.4(3) . . . . ?
O1 C5 C10 C9 174.4(3) . . . . ?
O2 C18 C19 C20 -177.9(3) . . . . ?
N2 C1 C4 O2 179.4(3) . . . . ?
N2 C1 C4 N1 -1.3(5) . . . . ?
N2 C2 C3 O1 179.2(3) . . . . ?
N2 C2 C3 N1 -0.3(5) . . . . ?
C1 N2 C2 C3 0.8(5) . . . . ?
C2 N2 C1 C4 -0.1(5) . . . . ?
C3 O1 C5 C6 120.9(3) . . . . ?
C3 O1 C5 C10 -58.7(4) . . . . ?
C3 N1 C4 O2 -178.9(3) . . . . ?
C3 N1 C4 C1 1.7(5) . . . . ?
C4 O2 C18 C17 76.8(4) . . . . ?
C4 O2 C18 C19 -105.3(3) . . . . ?
C4 N1 C3 O1 179.6(3) . . . . ?
C4 N1 C3 C2 -1.0(5) . . . . ?
C5 O1 C3 N1 -1.9(4) . . . . ?
C5 O1 C3 C2 178.6(3) . . . . ?
C5 C6 C7 C8 1.9(6) . . . . ?
C6 C5 C10 C9 -5.2(5) . . . . ?
C6 C7 C8 P1 172.3(3) . . . . ?
C6 C7 C8 C9 -4.8(5) . . . . ?
C7 C8 C9 C10 2.8(5) . . . . ?
C8 P1 C11 C12 -76.7(3) . . . . ?
C8 P1 C11 C16 100.4(3) . . . . ?
C8 C9 C10 C5 2.1(5) . . . . ?
C10 C5 C6 C7 3.2(6) . . . . ?
C11 P1 C8 C7 55.2(3) . . . . ?
C11 P1 C8 C9 -127.6(3) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C12 C11 C16 C15 0.8(6) . . . . ?
C12 C13 C14 C15 0.1(9) . . . . ?
C13 C14 C15 C16 0.2(9) . . . . ?
C14 C15 C16 C11 -0.7(8) . . . . ?
C16 C11 C12 C13 -0.4(6) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C18 O2 C4 N1 14.6(4) . . . . ?
C18 O2 C4 C1 -166.0(3) . . . . ?
C18 C17 C22 C21 -1.1(5) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C19 C20 C21 P1 -176.2(3) . . . 6_464 ?
C19 C20 C21 C22 -0.7(5) . . . . ?
C20 C21 C22 C17 1.2(5) . . . . ?
C21 P1 C8 C7 -51.6(3) 6_464 . . . ?
C21 P1 C8 C9 125.5(3) 6_464 . . . ?
C21 P1 C11 C12 29.3(3) 6_464 . . . ?
C21 P1 C11 C16 -153.6(3) 6_464 . . . ?
C22 C17 C18 O2 178.4(3) . . . . ?
C22 C17 C18 C19 0.5(5) . . . . ?

_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 4.321
_oxdiff_exptl_absorpt_empirical_full_min 0.728

# start Validation Reply Form
_vrf_PLAT420_2-EtOH              
;
PROBLEM: D-H Bond Without Acceptor O4 --H4 . Please Check
RESPONSE: Solvent molecular vibration
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1-EtOH
_database_code_depnum_ccdc_archive 'CCDC 2263669'
loop_
_audit_author_name
_audit_author_address
CuI
;zhenghzou university
China
;
_audit_update_record             
;
2023-05-17 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_audit_creation_date             2023-05-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        selsel
_chemical_formula_moiety         'C44 H30 Cu I N4 O4 P2, C2 H6 O'
_chemical_formula_sum            'C46 H35 Cu I N4 O5 P2'
_chemical_formula_weight         976.16
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     ' '
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.9312(3)
_cell_length_b                   16.4231(2)
_cell_length_c                   24.9422(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9393.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13705
_cell_measurement_temperature    200
_cell_measurement_theta_max      73.9600
_cell_measurement_theta_min      4.0090
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    6.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3928
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34486
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.554
_diffrn_reflns_theta_min         3.755
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  71.00   0.50    0.50    --    0.00  38.00   0.00  178
  2  ω    -68.00 -43.00   0.50    0.50    --    0.00 -19.00 150.00   50
  3  ω    -25.00   6.00   0.50    0.50    --    0.00 -19.00 150.00   62
  4  ω     80.00 118.00   0.50    4.00    --   95.80 -61.00 -90.00   76
  5  ω      6.00  73.00   0.50    4.00    --   95.80 -61.00 -90.00  134
  6  ω     11.00  95.00   0.50    4.00    --   95.80 -45.00 150.00  168
  7  ω     79.00 176.00   0.50    4.00    --   95.80  45.00 120.00  194
  8  ω     12.00 109.00   0.50    4.00    --   95.80 -30.00 150.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0065028000
_diffrn_orient_matrix_UB_12      0.0552105000
_diffrn_orient_matrix_UB_13      0.0495039000
_diffrn_orient_matrix_UB_21      -0.0655156000
_diffrn_orient_matrix_UB_22      0.0203183000
_diffrn_orient_matrix_UB_23      -0.0024539000
_diffrn_orient_matrix_UB_31      -0.0134022000
_diffrn_orient_matrix_UB_32      -0.0730927000
_diffrn_orient_matrix_UB_33      0.0368180000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7835
_reflns_number_total             9336
_reflns_odcompleteness_completeness 99.80
_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.
 
 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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.598
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         9336
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+11.6081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1263
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N4-C42
 1.41 with sigma of 0.01
 C43-N4
 1.41 with sigma of 0.01
 N4-C43
 1.45 with sigma of 0.01
 C42-N4
 1.45 with sigma of 0.01
 C46-O5
 1.35 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C43 \\sim C44 \\sim N3 \\sim C41 \\sim C42 \\sim N4: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C46) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B)
4.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C30(H30), C3(H3), C25(H25), C22(H22), C27(H27), C7(H7), C19(H19),
 C1(H1), C36(H36), C28(H28), C31(H31), C18(H18), C40(H40), C24(H24), C6(H6),
 C9(H9), C39(H39), C10(H10), C37(H37), C43(H43), C32(H32), C12(H12), C34(H34),
 C42(H42), C16(H16), C33(H33), C13(H13), C14(H14), C15(H15)
4.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C)
4.d Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_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 0.90822(2) 0.22640(2) 0.69674(2) 0.03768(10) Uani 1 1 d . . . . .
Cu1 Cu 0.88541(2) 0.35856(3) 0.75594(2) 0.02389(12) Uani 1 1 d . . . . .
P1 P 0.41723(3) 0.33285(5) 0.65853(3) 0.02195(17) Uani 1 1 d . . . . .
P2 P 0.41634(3) 0.47459(5) 0.78548(3) 0.02246(17) Uani 1 1 d . . . . .
O1 O 0.67874(10) 0.31238(17) 0.65634(10) 0.0323(6) Uani 1 1 d . . . . .
O2 O 0.67588(10) 0.46900(17) 0.81046(11) 0.0378(6) Uani 1 1 d . . . . .
O4 O 0.31800(12) 0.75350(15) 0.65905(11) 0.0351(6) Uani 1 1 d . . . . .
O3 O 0.32936(13) 0.59170(16) 0.50833(11) 0.0401(6) Uani 1 1 d . . . . .
N1 N 0.79358(12) 0.36414(17) 0.74746(12) 0.0279(6) Uani 1 1 d . . . . .
N2 N 0.67561(11) 0.39157(18) 0.73287(12) 0.0285(6) Uani 1 1 d . . . . .
N3 N 0.32379(13) 0.67172(18) 0.58417(12) 0.0300(6) Uani 1 1 d . U . . .
C26 C 0.49649(14) 0.3245(2) 0.65231(13) 0.0230(6) Uani 1 1 d . . . . .
C4 C 0.70565(15) 0.3457(2) 0.69969(14) 0.0274(7) Uani 1 1 d . . . . .
N4 N 0.29098(17) 0.8031(2) 0.52127(13) 0.0461(9) Uani 1 1 d D U . . .
C8 C 0.49509(14) 0.4810(2) 0.79339(13) 0.0237(7) Uani 1 1 d . . . . .
C23 C 0.61728(14) 0.3147(2) 0.65504(14) 0.0275(7) Uani 1 1 d . . . . .
C21 C 0.40047(16) 0.6661(2) 0.67923(16) 0.0314(8) Uani 1 1 d . . . . .
H21 H 0.423221 0.693287 0.652916 0.038 Uiso 1 1 calc R U . . .
C17 C 0.39200(14) 0.5649(2) 0.74931(14) 0.0242(7) Uani 1 1 d . . . . .
C30 C 0.33522(15) 0.2099(2) 0.64601(15) 0.0290(7) Uani 1 1 d . . . . .
H30 H 0.314033 0.239348 0.672367 0.035 Uiso 1 1 calc R U . . .
C3 C 0.76497(14) 0.3298(2) 0.70645(14) 0.0282(7) Uani 1 1 d . . . . .
H3 H 0.784899 0.295017 0.682170 0.034 Uiso 1 1 calc R U . . .
C25 C 0.52514(15) 0.2863(2) 0.69479(14) 0.0280(7) Uani 1 1 d . . . . .
H25 H 0.502947 0.263819 0.723339 0.034 Uiso 1 1 calc R U . . .
C22 C 0.42440(16) 0.6031(2) 0.70934(15) 0.0292(7) Uani 1 1 d . . . . .
H22 H 0.463268 0.585907 0.702550 0.035 Uiso 1 1 calc R U . . .
C11 C 0.39064(16) 0.4962(2) 0.85316(14) 0.0299(7) Uani 1 1 d . . . . .
C5 C 0.61457(15) 0.4724(2) 0.80521(15) 0.0308(8) Uani 1 1 d . . . . .
C2 C 0.70447(14) 0.4230(2) 0.77392(15) 0.0276(7) Uani 1 1 d . . . . .
C27 C 0.53019(15) 0.3527(2) 0.60958(14) 0.0308(8) Uani 1 1 d . . . . .
H27 H 0.511476 0.374783 0.578856 0.037 Uiso 1 1 calc R U . . .
C20 C 0.34303(16) 0.6887(2) 0.68809(15) 0.0291(7) Uani 1 1 d . . . . .
C29 C 0.38991(15) 0.2374(2) 0.63008(14) 0.0258(7) Uani 1 1 d . . . . .
C7 C 0.52925(16) 0.5499(2) 0.78838(16) 0.0326(8) Uani 1 1 d . . . . .
H7 H 0.511257 0.600968 0.781592 0.039 Uiso 1 1 calc R U . . .
C19 C 0.30976(15) 0.6520(2) 0.72687(15) 0.0295(7) Uani 1 1 d . . . . .
H19 H 0.270518 0.668313 0.732608 0.035 Uiso 1 1 calc R U . . .
C1 C 0.76384(14) 0.4110(2) 0.78169(15) 0.0281(7) Uani 1 1 d . . . . .
H1 H 0.783165 0.435985 0.811108 0.034 Uiso 1 1 calc R U . . .
C36 C 0.42528(16) 0.4809(2) 0.60200(16) 0.0318(8) Uani 1 1 d . . . . .
H36 H 0.460275 0.489444 0.621582 0.038 Uiso 1 1 calc R U . . .
C44 C 0.31854(16) 0.6651(2) 0.53158(15) 0.0339(8) Uani 1 1 d . U . . .
C38 C 0.35210(17) 0.5300(2) 0.54203(15) 0.0331(8) Uani 1 1 d . . . . .
C28 C 0.59073(15) 0.3491(3) 0.61134(15) 0.0337(8) Uani 1 1 d . . . . .
H28 H 0.613390 0.370212 0.582634 0.040 Uiso 1 1 calc R U . . .
C31 C 0.31138(17) 0.1404(2) 0.62410(16) 0.0339(8) Uani 1 1 d . . . . .
H31 H 0.273647 0.122984 0.634832 0.041 Uiso 1 1 calc R U . . .
C18 C 0.33453(15) 0.5902(2) 0.75771(14) 0.0284(7) Uani 1 1 d . . . . .
H18 H 0.311934 0.564804 0.784918 0.034 Uiso 1 1 calc R U . . .
C40 C 0.34370(16) 0.3969(2) 0.57895(16) 0.0327(8) Uani 1 1 d . . . . .
H40 H 0.323248 0.346761 0.581404 0.039 Uiso 1 1 calc R U . . .
C24 C 0.58508(16) 0.2808(2) 0.69603(16) 0.0314(8) Uani 1 1 d . . . . .
H24 H 0.604054 0.253765 0.724850 0.038 Uiso 1 1 calc R U . . .
C35 C 0.39514(14) 0.4075(2) 0.60797(14) 0.0265(7) Uani 1 1 d . . . . .
C6 C 0.58967(16) 0.5455(2) 0.79314(16) 0.0346(8) Uani 1 1 d . . . . .
H6 H 0.613105 0.592587 0.788067 0.041 Uiso 1 1 calc R U . . .
C41 C 0.31386(15) 0.7440(2) 0.60499(16) 0.0301(7) Uani 1 1 d . U . . .
C9 C 0.52180(16) 0.4077(2) 0.80688(17) 0.0365(9) Uani 1 1 d . . . . .
H9 H 0.498804 0.360087 0.811396 0.044 Uiso 1 1 calc R U . . .
C39 C 0.32175(17) 0.4590(2) 0.54629(16) 0.0363(8) Uani 1 1 d . . . . .
H39 H 0.286185 0.451710 0.527354 0.044 Uiso 1 1 calc R U . . .
C10 C 0.58174(16) 0.4037(3) 0.8138(2) 0.0412(10) Uani 1 1 d . . . . .
H10 H 0.599831 0.354163 0.824268 0.049 Uiso 1 1 calc R U . . .
C37 C 0.40500(16) 0.5415(2) 0.56793(17) 0.0355(8) Uani 1 1 d . . . . .
H37 H 0.426930 0.589903 0.562492 0.043 Uiso 1 1 calc R U . . .
C43 C 0.3012(2) 0.7288(2) 0.49908(18) 0.0444(10) Uani 1 1 d D U . . .
H43 H 0.296352 0.720730 0.461623 0.053 Uiso 1 1 calc R U . . .
C32 C 0.3421(2) 0.0965(3) 0.58679(18) 0.0464(10) Uani 1 1 d . . . . .
H32 H 0.325776 0.048504 0.571719 0.056 Uiso 1 1 calc R U . . .
C12 C 0.36375(18) 0.4359(3) 0.88288(16) 0.0397(9) Uani 1 1 d . . . . .
H12 H 0.358696 0.383097 0.868099 0.048 Uiso 1 1 calc R U . . .
C34 C 0.42066(19) 0.1929(3) 0.59245(18) 0.0430(10) Uani 1 1 d . . . . .
H34 H 0.458123 0.210609 0.581119 0.052 Uiso 1 1 calc R U . . .
C42 C 0.29865(18) 0.8110(2) 0.57493(15) 0.0389(9) Uani 1 1 d D U . . .
H42 H 0.293539 0.862421 0.591672 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3992(2) 0.5725(3) 0.87627(17) 0.0462(11) Uani 1 1 d . . . . .
H16 H 0.418598 0.613968 0.856674 0.055 Uiso 1 1 calc R U . . .
C33 C 0.3966(2) 0.1224(3) 0.5713(2) 0.0556(13) Uani 1 1 d . . . . .
H33 H 0.418105 0.091524 0.545835 0.067 Uiso 1 1 calc R U . . .
C13 C 0.3441(2) 0.4527(3) 0.93445(18) 0.0562(12) Uani 1 1 d . . . . .
H13 H 0.324941 0.411545 0.954639 0.067 Uiso 1 1 calc R U . . .
C14 C 0.3522(3) 0.5283(3) 0.9562(2) 0.0682(16) Uani 1 1 d . . . . .
H14 H 0.338762 0.539179 0.991456 0.082 Uiso 1 1 calc R U . . .
C15 C 0.3793(3) 0.5881(3) 0.92805(19) 0.0629(15) Uani 1 1 d . . . . .
H15 H 0.384605 0.640366 0.943592 0.076 Uiso 1 1 calc R U . . .
O5 O 0.7072(3) 0.5812(5) 0.6923(2) 0.129(2) Uani 1 1 d D . . . .
H5 H 0.674603 0.602195 0.698980 0.194 Uiso 1 1 calc R U . . .
C45 C 0.7234(7) 0.6275(10) 0.6080(6) 0.196(6) Uani 1 1 d . . . . .
H45A H 0.744518 0.612450 0.575313 0.294 Uiso 1 1 calc R U . . .
H45B H 0.748100 0.662744 0.630169 0.294 Uiso 1 1 calc R U . . .
H45C H 0.687618 0.656638 0.598412 0.294 Uiso 1 1 calc R U . . .
C46 C 0.7090(6) 0.5562(8) 0.6372(4) 0.161(4) Uani 1 1 d D U . . .
H46A H 0.738904 0.513471 0.631742 0.194 Uiso 1 1 calc R U . . .
H46B H 0.670664 0.534648 0.625689 0.194 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6767(5) . ?
Cu1 P1 2.2937(10) 6_657 ?
Cu1 P2 2.2805(9) 6_657 ?
Cu1 N1 2.119(3) . ?
P1 C26 1.829(3) . ?
P1 C29 1.831(3) . ?
P1 C35 1.830(4) . ?
P2 C8 1.820(3) . ?
P2 C17 1.824(4) . ?
P2 C11 1.823(4) . ?
O1 C4 1.360(4) . ?
O1 C23 1.410(4) . ?
O2 C5 1.413(4) . ?
O2 C2 1.353(4) . ?
O4 C20 1.409(4) . ?
O4 C41 1.360(5) . ?
O3 C44 1.361(5) . ?
O3 C38 1.416(4) . ?
N1 C3 1.339(5) . ?
N1 C1 1.337(5) . ?
N2 C4 1.314(5) . ?
N2 C2 1.324(5) . ?
N3 C44 1.322(5) . ?
N3 C41 1.316(5) . ?
C26 C25 1.395(5) . ?
C26 C27 1.396(5) . ?
C4 C3 1.395(4) . ?
N4 C43 1.360(4) . ?
N4 C42 1.356(4) . ?
C8 C7 1.381(5) . ?
C8 C9 1.392(5) . ?
C23 C28 1.370(5) . ?
C23 C24 1.379(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(5) . ?
C21 C20 1.386(5) . ?
C17 C22 1.392(5) . ?
C17 C18 1.397(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.391(5) . ?
C30 C31 1.378(5) . ?
C3 H3 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.378(5) . ?
C22 H22 0.9500 . ?
C11 C12 1.381(6) . ?
C11 C16 1.393(6) . ?
C5 C6 1.363(5) . ?
C5 C10 1.373(6) . ?
C2 C1 1.389(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(5) . ?
C20 C19 1.372(5) . ?
C29 C34 1.383(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.393(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.394(5) . ?
C1 H1 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.397(5) . ?
C36 C37 1.389(5) . ?
C44 C43 1.382(5) . ?
C38 C39 1.363(6) . ?
C38 C37 1.387(5) . ?
C28 H28 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.372(6) . ?
C18 H18 0.9500 . ?
C40 H40 0.9500 . ?
C40 C35 1.395(5) . ?
C40 C39 1.398(5) . ?
C24 H24 0.9500 . ?
C6 H6 0.9500 . ?
C41 C42 1.375(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(5) . ?
C39 H39 0.9500 . ?
C10 H10 0.9500 . ?
C37 H37 0.9500 . ?
C43 H43 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.376(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.387(6) . ?
C42 H42 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.394(6) . ?
C33 H33 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.368(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.356(8) . ?
C15 H15 0.9500 . ?
O5 H5 0.8400 . ?
O5 C46 1.436(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.418(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

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 107.55(3) 6_657 . ?
P2 Cu1 I1 111.53(3) 6_657 . ?
P2 Cu1 P1 118.44(4) 6_657 6_657 ?
N1 Cu1 I1 100.03(8) . . ?
N1 Cu1 P1 114.64(9) . 6_657 ?
N1 Cu1 P2 103.16(8) . 6_657 ?
C26 P1 Cu1 114.13(11) . 6_557 ?
C26 P1 C29 104.05(15) . . ?
C26 P1 C35 105.47(15) . . ?
C29 P1 Cu1 114.15(12) . 6_557 ?
C35 P1 Cu1 115.44(11) . 6_557 ?
C35 P1 C29 102.22(16) . . ?
C8 P2 Cu1 113.96(11) . 6_557 ?
C8 P2 C17 108.07(15) . . ?
C8 P2 C11 102.08(16) . . ?
C17 P2 Cu1 111.12(11) . 6_557 ?
C11 P2 Cu1 118.78(13) . 6_557 ?
C11 P2 C17 101.60(16) . . ?
C4 O1 C23 117.4(3) . . ?
C2 O2 C5 116.2(3) . . ?
C41 O4 C20 116.9(3) . . ?
C44 O3 C38 116.6(3) . . ?
C3 N1 Cu1 123.0(2) . . ?
C1 N1 Cu1 117.9(2) . . ?
C1 N1 C3 118.7(3) . . ?
C4 N2 C2 116.7(3) . . ?
C41 N3 C44 116.7(3) . . ?
C25 C26 P1 115.9(3) . . ?
C25 C26 C27 117.9(3) . . ?
C27 C26 P1 126.1(3) . . ?
O1 C4 C3 117.6(3) . . ?
N2 C4 O1 119.6(3) . . ?
N2 C4 C3 122.8(3) . . ?
C42 N4 C43 117.7(3) . . ?
C7 C8 P2 126.9(3) . . ?
C7 C8 C9 118.7(3) . . ?
C9 C8 P2 114.4(3) . . ?
C28 C23 O1 118.3(3) . . ?
C28 C23 C24 121.3(3) . . ?
C24 C23 O1 120.5(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(3) . . ?
C22 C17 P2 123.9(3) . . ?
C22 C17 C18 118.5(3) . . ?
C18 C17 P2 117.1(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C31 C30 C29 120.9(3) . . ?
N1 C3 C4 119.4(3) . . ?
N1 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 121.1(3) . . ?
C24 C25 H25 119.5 . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C12 C11 P2 120.1(3) . . ?
C12 C11 C16 119.0(4) . . ?
C16 C11 P2 120.8(3) . . ?
C6 C5 O2 118.2(3) . . ?
C6 C5 C10 121.9(3) . . ?
C10 C5 O2 119.9(3) . . ?
O2 C2 C1 117.4(3) . . ?
N2 C2 O2 119.8(3) . . ?
N2 C2 C1 122.9(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C21 C20 O4 120.5(3) . . ?
C19 C20 O4 117.9(3) . . ?
C19 C20 C21 121.5(3) . . ?
C30 C29 P1 118.4(3) . . ?
C34 C29 P1 122.7(3) . . ?
C34 C29 C30 118.8(3) . . ?
C8 C7 H7 119.5 . . ?
C8 C7 C6 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C20 C19 H19 120.6 . . ?
C20 C19 C18 118.9(3) . . ?
C18 C19 H19 120.6 . . ?
N1 C1 C2 119.5(3) . . ?
N1 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C37 C36 C35 121.2(3) . . ?
O3 C44 C43 118.2(4) . . ?
N3 C44 O3 118.6(3) . . ?
N3 C44 C43 123.1(4) . . ?
C39 C38 O3 118.1(3) . . ?
C39 C38 C37 121.8(3) . . ?
C37 C38 O3 120.1(3) . . ?
C23 C28 C27 119.1(3) . . ?
C23 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C35 C40 H40 119.5 . . ?
C35 C40 C39 121.1(3) . . ?
C39 C40 H40 119.5 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C36 C35 P1 121.0(3) . . ?
C40 C35 P1 120.6(3) . . ?
C40 C35 C36 118.0(3) . . ?
C5 C6 C7 118.8(3) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
O4 C41 C42 117.8(3) . . ?
N3 C41 O4 118.8(3) . . ?
N3 C41 C42 123.4(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C38 C39 C40 119.1(3) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C5 C10 C9 119.0(4) . . ?
C5 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 118.7(4) . . ?
C38 C37 H37 120.7 . . ?
N4 C43 C44 119.3(4) . . ?
N4 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C29 C34 H34 120.1 . . ?
C29 C34 C33 119.8(4) . . ?
C33 C34 H34 120.1 . . ?
N4 C42 C41 119.6(4) . . ?
N4 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C11 C16 H16 119.9 . . ?
C11 C16 C15 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C32 C33 C34 120.8(4) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15 120.1 . . ?
C46 O5 H5 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
O5 C46 H46A 110.7 . . ?
O5 C46 H46B 110.7 . . ?
C45 C46 O5 105.1(11) . . ?
C45 C46 H46A 110.7 . . ?
C45 C46 H46B 110.7 . . ?
H46A C46 H46B 108.8 . . ?

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 C26 C25 37.4(3) 6_557 . . . ?
Cu1 P1 C26 C27 -142.4(3) 6_557 . . . ?
Cu1 P1 C29 C30 31.1(3) 6_557 . . . ?
Cu1 P1 C29 C34 -150.7(3) 6_557 . . . ?
Cu1 P1 C35 C36 80.8(3) 6_557 . . . ?
Cu1 P1 C35 C40 -91.3(3) 6_557 . . . ?
Cu1 P2 C8 C7 142.0(3) 6_557 . . . ?
Cu1 P2 C8 C9 -39.3(3) 6_557 . . . ?
Cu1 P2 C17 C22 -91.3(3) 6_557 . . . ?
Cu1 P2 C17 C18 80.2(3) 6_557 . . . ?
Cu1 P2 C11 C12 13.9(4) 6_557 . . . ?
Cu1 P2 C11 C16 -167.9(3) 6_557 . . . ?
Cu1 N1 C3 C4 -171.1(3) . . . . ?
Cu1 N1 C1 C2 173.2(3) . . . . ?
P1 C26 C25 C24 -176.2(3) . . . . ?
P1 C26 C27 C28 174.5(3) . . . . ?
P1 C29 C34 C33 -178.0(4) . . . . ?
P2 C8 C7 C6 -177.1(3) . . . . ?
P2 C8 C9 C10 179.5(3) . . . . ?
P2 C17 C22 C21 172.7(3) . . . . ?
P2 C17 C18 C19 -171.7(3) . . . . ?
P2 C11 C12 C13 -179.8(4) . . . . ?
P2 C11 C16 C15 180.0(4) . . . . ?
O1 C4 C3 N1 177.4(3) . . . . ?
O1 C23 C28 C27 -179.3(3) . . . . ?
O1 C23 C24 C25 177.7(3) . . . . ?
O2 C5 C6 C7 -179.4(3) . . . . ?
O2 C5 C10 C9 -178.1(4) . . . . ?
O2 C2 C1 N1 178.1(3) . . . . ?
O4 C20 C19 C18 -177.2(3) . . . . ?
O4 C41 C42 N4 -176.5(3) . . . . ?
O3 C44 C43 N4 -179.0(4) . . . . ?
O3 C38 C39 C40 179.4(3) . . . . ?
O3 C38 C37 C36 178.1(3) . . . . ?
N2 C4 C3 N1 -1.9(6) . . . . ?
N2 C2 C1 N1 -1.8(5) . . . . ?
N3 C44 C43 N4 2.7(6) . . . . ?
N3 C41 C42 N4 2.7(6) . . . . ?
C26 P1 C29 C30 156.1(3) . . . . ?
C26 P1 C29 C34 -25.7(4) . . . . ?
C26 P1 C35 C36 -46.1(3) . . . . ?
C26 P1 C35 C40 141.7(3) . . . . ?
C26 C25 C24 C23 1.1(6) . . . . ?
C26 C27 C28 C23 2.2(6) . . . . ?
C4 O1 C23 C28 125.2(4) . . . . ?
C4 O1 C23 C24 -56.9(5) . . . . ?
C4 N2 C2 O2 -178.2(3) . . . . ?
C4 N2 C2 C1 1.8(5) . . . . ?
C8 P2 C17 C22 34.5(3) . . . . ?
C8 P2 C17 C18 -154.1(3) . . . . ?
C8 P2 C11 C12 -112.3(3) . . . . ?
C8 P2 C11 C16 65.9(4) . . . . ?
C8 C7 C6 C5 -2.8(6) . . . . ?
C8 C9 C10 C5 -2.3(7) . . . . ?
C23 O1 C4 N2 -12.9(5) . . . . ?
C23 O1 C4 C3 167.8(3) . . . . ?
C21 C20 C19 C18 -0.3(5) . . . . ?
C17 P2 C8 C7 17.9(4) . . . . ?
C17 P2 C8 C9 -163.4(3) . . . . ?
C17 P2 C11 C12 136.1(3) . . . . ?
C17 P2 C11 C16 -45.7(4) . . . . ?
C30 C29 C34 C33 0.2(6) . . . . ?
C30 C31 C32 C33 -0.2(7) . . . . ?
C3 N1 C1 C2 -0.1(5) . . . . ?
C25 C26 C27 C28 -5.3(5) . . . . ?
C22 C21 C20 O4 178.6(3) . . . . ?
C22 C21 C20 C19 1.8(6) . . . . ?
C22 C17 C18 C19 0.2(5) . . . . ?
C11 P2 C8 C7 -88.7(4) . . . . ?
C11 P2 C8 C9 90.0(3) . . . . ?
C11 P2 C17 C22 141.4(3) . . . . ?
C11 P2 C17 C18 -47.1(3) . . . . ?
C11 C12 C13 C14 -1.2(7) . . . . ?
C11 C16 C15 C14 0.9(8) . . . . ?
C5 O2 C2 N2 7.1(5) . . . . ?
C5 O2 C2 C1 -172.9(3) . . . . ?
C2 O2 C5 C6 -115.2(4) . . . . ?
C2 O2 C5 C10 66.6(5) . . . . ?
C2 N2 C4 O1 -179.2(3) . . . . ?
C2 N2 C4 C3 0.1(5) . . . . ?
C27 C26 C25 C24 3.6(5) . . . . ?
C20 O4 C41 N3 11.3(5) . . . . ?
C20 O4 C41 C42 -169.5(3) . . . . ?
C20 C21 C22 C17 -2.3(6) . . . . ?
C20 C19 C18 C17 -0.7(5) . . . . ?
C29 P1 C26 C25 -87.7(3) . . . . ?
C29 P1 C26 C27 92.6(3) . . . . ?
C29 P1 C35 C36 -154.6(3) . . . . ?
C29 P1 C35 C40 33.2(3) . . . . ?
C29 C30 C31 C32 1.3(6) . . . . ?
C29 C34 C33 C32 0.9(8) . . . . ?
C7 C8 C9 C10 -1.6(6) . . . . ?
C1 N1 C3 C4 1.8(5) . . . . ?
C44 O3 C38 C39 122.3(4) . . . . ?
C44 O3 C38 C37 -60.2(5) . . . . ?
C44 N3 C41 O4 179.2(3) . . . . ?
C44 N3 C41 C42 0.0(5) . . . . ?
C38 O3 C44 N3 -7.1(5) . . . . ?
C38 O3 C44 C43 174.5(4) . . . . ?
C28 C23 C24 C25 -4.4(6) . . . . ?
C31 C30 C29 P1 177.0(3) . . . . ?
C31 C30 C29 C34 -1.3(6) . . . . ?
C31 C32 C33 C34 -0.9(8) . . . . ?
C18 C17 C22 C21 1.3(5) . . . . ?
C24 C23 C28 C27 2.7(6) . . . . ?
C35 P1 C26 C25 165.1(3) . . . . ?
C35 P1 C26 C27 -14.6(3) . . . . ?
C35 P1 C29 C30 -94.3(3) . . . . ?
C35 P1 C29 C34 83.9(4) . . . . ?
C35 C36 C37 C38 3.7(6) . . . . ?
C35 C40 C39 C38 1.5(6) . . . . ?
C6 C5 C10 C9 3.8(7) . . . . ?
C41 O4 C20 C21 62.8(4) . . . . ?
C41 O4 C20 C19 -120.3(4) . . . . ?
C41 N3 C44 O3 178.9(3) . . . . ?
C41 N3 C44 C43 -2.7(6) . . . . ?
C9 C8 C7 C6 4.2(6) . . . . ?
C39 C38 C37 C36 -4.5(6) . . . . ?
C39 C40 C35 P1 170.2(3) . . . . ?
C39 C40 C35 C36 -2.3(6) . . . . ?
C10 C5 C6 C7 -1.3(6) . . . . ?
C37 C36 C35 P1 -172.8(3) . . . . ?
C37 C36 C35 C40 -0.4(6) . . . . ?
C37 C38 C39 C40 1.9(6) . . . . ?
C43 N4 C42 C41 -2.6(6) . . . . ?
C12 C11 C16 C15 -1.8(7) . . . . ?
C12 C13 C14 C15 0.2(9) . . . . ?
C42 N4 C43 C44 0.1(6) . . . . ?
C16 C11 C12 C13 1.9(6) . . . . ?
C13 C14 C15 C16 -0.1(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.046 0.000 435.6 81.6 ?
2 0.000 -0.236 0.500 435.6 81.6 ?
3 0.500 -0.367 0.500 435.6 81.6 ?
4 0.500 -0.655 1.000 435.6 81.6 ?

_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 63.814
_oxdiff_exptl_absorpt_empirical_full_min 0.504
