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

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

data_g1d
_database_code_depnum_ccdc_archive 'CCDC 2057722'
loop_
_audit_author_name
_audit_author_address
'Bin Zhang'
;Zhengzhou University
China
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_audit_creation_date             2021-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H38 Cu I N2 P2'
_chemical_formula_sum            'C49 H38 Cu I N2 P2'
_chemical_formula_weight         907.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H40P2N2O2Cu1I1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.6455(2)
_cell_length_b                   10.80964(12)
_cell_length_c                   21.9761(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.1031(11)
_cell_angle_gamma                90
_cell_volume                     4159.58(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8930
_cell_measurement_theta_min      4.7890
_shelx_estimated_absorpt_T_max   0.464
_shelx_estimated_absorpt_T_min   0.417
_exptl_absorpt_coefficient_mu    7.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18224
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.942
_diffrn_reflns_theta_min         3.427
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -98.00   -6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  -51.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   77.0000   90.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega  -70.00  -45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  -52.00  -25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   10.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega  -17.00   23.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
  7 omega   22.00   51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
  8 omega  -31.00    3.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
  9 omega   21.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega   62.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   80.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
 12 omega   72.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega   50.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00   90.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
 15 omega   74.00   99.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   56.00   82.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   45.00   71.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   81.00  177.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00   99.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 61

#__ type_ start__ end____ width___ exp.time_
 20 omega   41.00  137.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -60.0000 96

#__ type_ start__ end____ width___ exp.time_
 21 omega   42.00   94.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
 22 omega   66.00   98.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 32

#__ type_ start__ end____ width___ exp.time_
 23 omega   61.00  145.00   1.0000    9.3350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -30.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0193563000
_diffrn_orient_matrix_UB_12      -0.1308348000
_diffrn_orient_matrix_UB_13      -0.0250800000
_diffrn_orient_matrix_UB_21      -0.0516198000
_diffrn_orient_matrix_UB_22      -0.0208085000
_diffrn_orient_matrix_UB_23      0.0507267000
_diffrn_orient_matrix_UB_31      -0.0685366000
_diffrn_orient_matrix_UB_32      0.0525567000
_diffrn_orient_matrix_UB_33      -0.0423123000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6792
_reflns_number_total             7865
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7865
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.028
_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)+(0.0538P)²+0.7022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1001
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.01811(2) 0.44416(2) 0.23934(2) 0.05397(9) Uani 1 1 d . . . . .
Cu1 Cu -0.02585(2) 0.21861(4) 0.24846(2) 0.03328(10) Uani 1 1 d . . . . .
P1 P -0.03429(4) 0.15897(6) 0.34834(3) 0.03094(14) Uani 1 1 d . . . . .
P2 P -0.10420(4) 0.14673(6) 0.16645(3) 0.03192(14) Uani 1 1 d . . . . .
N1 N 0.06628(11) 0.0777(2) 0.25214(10) 0.0273(4) Uani 1 1 d . . . . .
N2 N 0.13268(12) -0.0943(2) 0.23868(11) 0.0323(4) Uani 1 1 d . . . . .
C1 C 0.01184(15) 0.0085(3) 0.34589(12) 0.0321(5) Uani 1 1 d . . . . .
C2 C 0.00824(18) -0.0921(3) 0.38507(14) 0.0419(6) Uani 1 1 d . . . . .
H2 H -0.0220 -0.0876 0.4168 0.050 Uiso 1 1 calc R . . . .
C3 C 0.0500(2) -0.2003(3) 0.37699(16) 0.0483(7) Uani 1 1 d . . . . .
H3 H 0.0469 -0.2657 0.4041 0.058 Uiso 1 1 calc R . . . .
C4 C 0.09560(18) -0.2139(3) 0.33049(15) 0.0434(7) Uani 1 1 d . . . . .
H4 H 0.1236 -0.2856 0.3263 0.052 Uiso 1 1 calc R . . . .
C5 C 0.09734(15) -0.1145(3) 0.29033(13) 0.0331(5) Uani 1 1 d . . . . .
C6 C 0.05657(14) -0.0054(2) 0.29840(12) 0.0298(5) Uani 1 1 d . . . . .
C7 C 0.11107(13) 0.0221(2) 0.21695(12) 0.0279(5) Uani 1 1 d . . . . .
C8 C 0.13623(14) 0.0774(3) 0.16165(12) 0.0312(5) Uani 1 1 d . . . . .
C9 C 0.14186(19) 0.0081(3) 0.10895(14) 0.0435(7) Uani 1 1 d . . . . .
H9 H 0.1273 -0.0747 0.1074 0.052 Uiso 1 1 calc R . . . .
C10 C 0.1691(3) 0.0623(4) 0.05910(17) 0.0616(10) Uani 1 1 d . . . . .
H10 H 0.1741 0.0152 0.0244 0.074 Uiso 1 1 calc R . . . .
C11 C 0.1888(3) 0.1854(4) 0.06024(19) 0.0701(11) Uani 1 1 d . . . . .
H11 H 0.2066 0.2216 0.0264 0.084 Uiso 1 1 calc R . . . .
C12 C 0.1820(3) 0.2542(4) 0.11166(19) 0.0635(10) Uani 1 1 d . . . . .
H12 H 0.1952 0.3375 0.1123 0.076 Uiso 1 1 calc R . . . .
C13 C 0.1561(2) 0.2018(3) 0.16235(15) 0.0449(7) Uani 1 1 d . . . . .
H13 H 0.1518 0.2496 0.1970 0.054 Uiso 1 1 calc R . . . .
C14 C 0.18150(15) -0.1816(3) 0.21317(13) 0.0333(5) Uani 1 1 d . . . . .
C15 C 0.15473(18) -0.3003(3) 0.20143(15) 0.0412(6) Uani 1 1 d . . . . .
H15 H 0.1066 -0.3234 0.2106 0.049 Uiso 1 1 calc R . . . .
C16 C 0.2009(2) -0.3848(3) 0.17572(16) 0.0503(8) Uani 1 1 d . . . . .
H16 H 0.1841 -0.4655 0.1685 0.060 Uiso 1 1 calc R . . . .
C17 C 0.2712(2) -0.3501(4) 0.16093(16) 0.0541(9) Uani 1 1 d . . . . .
H17 H 0.3011 -0.4067 0.1428 0.065 Uiso 1 1 calc R . . . .
C18 C 0.29747(17) -0.2312(4) 0.17302(16) 0.0520(8) Uani 1 1 d . . . . .
H18 H 0.3452 -0.2082 0.1631 0.062 Uiso 1 1 calc R . . . .
C19 C 0.25312(16) -0.1456(3) 0.19991(14) 0.0408(6) Uani 1 1 d . . . . .
H19 H 0.2711 -0.0660 0.2088 0.049 Uiso 1 1 calc R . . . .
C20 C 0.02593(16) 0.2390(3) 0.41013(13) 0.0376(6) Uani 1 1 d . . . . .
C21 C 0.0224(2) 0.3669(4) 0.41115(18) 0.0594(9) Uani 1 1 d . . . . .
H21 H -0.0091 0.4090 0.3810 0.071 Uiso 1 1 calc R . . . .
C22 C 0.0661(4) 0.4322(4) 0.4575(3) 0.0832(15) Uani 1 1 d . . . . .
H22 H 0.0627 0.5180 0.4587 0.100 Uiso 1 1 calc R . . . .
C23 C 0.1146(3) 0.3705(5) 0.5019(2) 0.0751(13) Uani 1 1 d . . . . .
H23 H 0.1442 0.4147 0.5324 0.090 Uiso 1 1 calc R . . . .
C24 C 0.1186(2) 0.2446(5) 0.50040(18) 0.0631(10) Uani 1 1 d . . . . .
H24 H 0.1508 0.2029 0.5303 0.076 Uiso 1 1 calc R . . . .
C25 C 0.07493(19) 0.1782(3) 0.45458(15) 0.0469(7) Uani 1 1 d . . . . .
H25 H 0.0786 0.0924 0.4537 0.056 Uiso 1 1 calc R . . . .
C26 C -0.12229(16) 0.1277(3) 0.38173(14) 0.0374(6) Uani 1 1 d . . . . .
C27 C -0.1891(2) 0.1137(4) 0.34186(18) 0.0555(8) Uani 1 1 d . . . . .
H27 H -0.1879 0.1223 0.2999 0.067 Uiso 1 1 calc R . . . .
C28 C -0.2575(2) 0.0870(5) 0.3641(2) 0.0702(11) Uani 1 1 d . . . . .
H28 H -0.3019 0.0769 0.3369 0.084 Uiso 1 1 calc R . . . .
C29 C -0.2599(2) 0.0755(5) 0.4260(2) 0.0731(13) Uani 1 1 d . . . . .
H29 H -0.3058 0.0579 0.4409 0.088 Uiso 1 1 calc R . . . .
C30 C -0.1947(3) 0.0900(5) 0.4657(2) 0.0738(13) Uani 1 1 d . . . . .
H30 H -0.1965 0.0814 0.5076 0.089 Uiso 1 1 calc R . . . .
C31 C -0.1258(2) 0.1173(4) 0.44443(17) 0.0582(9) Uani 1 1 d . . . . .
H31 H -0.0820 0.1287 0.4720 0.070 Uiso 1 1 calc R . . . .
C32 C -0.07937(15) -0.0101(3) 0.14576(14) 0.0366(6) Uani 1 1 d . . . . .
C33 C -0.0608(2) -0.0411(3) 0.08829(17) 0.0538(8) Uani 1 1 d . . . . .
H33 H -0.0610 0.0196 0.0583 0.065 Uiso 1 1 calc R . . . .
C34 C -0.0420(3) -0.1624(4) 0.0749(2) 0.0689(11) Uani 1 1 d . . . . .
H34 H -0.0301 -0.1828 0.0361 0.083 Uiso 1 1 calc R . . . .
C35 C -0.0410(2) -0.2524(4) 0.1198(2) 0.0659(11) Uani 1 1 d . . . . .
H35 H -0.0293 -0.3337 0.1109 0.079 Uiso 1 1 calc R . . . .
C36 C -0.0574(2) -0.2222(3) 0.1772(2) 0.0561(9) Uani 1 1 d . . . . .
H36 H -0.0561 -0.2828 0.2074 0.067 Uiso 1 1 calc R . . . .
C37 C -0.07575(19) -0.1017(3) 0.19052(16) 0.0462(7) Uani 1 1 d . . . . .
H37 H -0.0858 -0.0816 0.2299 0.055 Uiso 1 1 calc R . . . .
C38 C -0.10498(17) 0.2314(3) 0.09435(13) 0.0365(6) Uani 1 1 d . . . . .
C39 C -0.16657(19) 0.2287(4) 0.04859(15) 0.0482(7) Uani 1 1 d . . . . .
H39 H -0.2102 0.1841 0.0545 0.058 Uiso 1 1 calc R . . . .
C40 C -0.1634(2) 0.2920(4) -0.00586(16) 0.0611(10) Uani 1 1 d . . . . .
H40 H -0.2051 0.2904 -0.0363 0.073 Uiso 1 1 calc R . . . .
C41 C -0.0994(3) 0.3569(4) -0.01498(17) 0.0648(10) Uani 1 1 d . . . . .
H41 H -0.0978 0.4003 -0.0514 0.078 Uiso 1 1 calc R . . . .
C42 C -0.0368(3) 0.3585(4) 0.02959(19) 0.0614(9) Uani 1 1 d . . . . .
H42 H 0.0072 0.4011 0.0229 0.074 Uiso 1 1 calc R . . . .
C43 C -0.0401(2) 0.2963(3) 0.08419(15) 0.0495(7) Uani 1 1 d . . . . .
H43 H 0.0017 0.2982 0.1144 0.059 Uiso 1 1 calc R . . . .
C44 C -0.20655(16) 0.1363(3) 0.17275(13) 0.0408(6) Uani 1 1 d . . . . .
C45 C -0.2441(2) 0.2462(4) 0.18093(19) 0.0596(9) Uani 1 1 d . . . . .
H45 H -0.2169 0.3201 0.1842 0.072 Uiso 1 1 calc R . . . .
C46 C -0.3223(3) 0.2468(6) 0.1844(2) 0.0792(14) Uani 1 1 d . . . . .
H46 H -0.3477 0.3215 0.1876 0.095 Uiso 1 1 calc R . . . .
C47 C -0.3621(2) 0.1379(6) 0.1829(2) 0.0807(15) Uani 1 1 d . . . . .
H47 H -0.4142 0.1382 0.1859 0.097 Uiso 1 1 calc R . . . .
C48 C -0.3249(2) 0.0291(6) 0.1770(2) 0.0765(13) Uani 1 1 d . . . . .
H48 H -0.3517 -0.0449 0.1774 0.092 Uiso 1 1 calc R . . . .
C49 C -0.2477(2) 0.0270(4) 0.17046(19) 0.0582(9) Uani 1 1 d . . . . .
H49 H -0.2236 -0.0478 0.1645 0.070 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.5738(4) . ?
Cu1 P1 2.3102(8) . ?
Cu1 P2 2.2687(8) . ?
Cu1 N1 2.222(2) . ?
P1 C1 1.823(3) . ?
P1 C20 1.834(3) . ?
P1 C26 1.829(3) . ?
P2 C32 1.823(3) . ?
P2 C38 1.828(3) . ?
P2 C44 1.832(3) . ?
N1 C6 1.383(3) . ?
N1 C7 1.317(4) . ?
N2 C5 1.378(4) . ?
N2 C7 1.383(3) . ?
N2 C14 1.437(3) . ?
C1 C2 1.393(4) . ?
C1 C6 1.392(4) . ?
C2 C3 1.405(5) . ?
C3 C4 1.384(5) . ?
C4 C5 1.393(4) . ?
C5 C6 1.403(4) . ?
C7 C8 1.471(4) . ?
C8 C9 1.394(4) . ?
C8 C13 1.389(4) . ?
C9 C10 1.380(5) . ?
C10 C11 1.375(6) . ?
C11 C12 1.370(6) . ?
C12 C13 1.378(5) . ?
C14 C15 1.381(4) . ?
C14 C19 1.387(4) . ?
C15 C16 1.389(5) . ?
C16 C17 1.372(6) . ?
C17 C18 1.381(6) . ?
C18 C19 1.390(5) . ?
C20 C21 1.384(5) . ?
C20 C25 1.388(5) . ?
C21 C22 1.391(6) . ?
C22 C23 1.386(7) . ?
C23 C24 1.363(7) . ?
C24 C25 1.390(5) . ?
C26 C27 1.387(5) . ?
C26 C31 1.392(5) . ?
C27 C28 1.388(5) . ?
C28 C29 1.373(7) . ?
C29 C30 1.364(7) . ?
C30 C31 1.387(6) . ?
C32 C33 1.384(5) . ?
C32 C37 1.392(4) . ?
C33 C34 1.392(5) . ?
C34 C35 1.384(7) . ?
C35 C36 1.368(6) . ?
C36 C37 1.382(5) . ?
C38 C39 1.387(4) . ?
C38 C43 1.384(5) . ?
C39 C40 1.386(5) . ?
C40 C41 1.367(7) . ?
C41 C42 1.382(6) . ?
C42 C43 1.383(5) . ?
C44 C45 1.383(5) . ?
C44 C49 1.384(5) . ?
C45 C46 1.392(6) . ?
C46 C47 1.369(8) . ?
C47 C48 1.360(8) . ?
C48 C49 1.388(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 I1 113.19(2) . . ?
P2 Cu1 I1 114.99(2) . . ?
P2 Cu1 P1 123.69(3) . . ?
N1 Cu1 I1 115.22(6) . . ?
N1 Cu1 P1 84.66(6) . . ?
N1 Cu1 P2 99.52(6) . . ?
C1 P1 Cu1 98.02(9) . . ?
C1 P1 C20 102.89(13) . . ?
C1 P1 C26 104.55(13) . . ?
C20 P1 Cu1 118.17(10) . . ?
C26 P1 Cu1 126.18(10) . . ?
C26 P1 C20 103.49(14) . . ?
C32 P2 Cu1 112.03(9) . . ?
C32 P2 C38 103.04(14) . . ?
C32 P2 C44 103.36(14) . . ?
C38 P2 Cu1 117.10(10) . . ?
C38 P2 C44 101.22(13) . . ?
C44 P2 Cu1 118.08(10) . . ?
C6 N1 Cu1 108.39(16) . . ?
C7 N1 Cu1 141.34(18) . . ?
C7 N1 C6 105.8(2) . . ?
C5 N2 C7 107.1(2) . . ?
C5 N2 C14 124.9(2) . . ?
C7 N2 C14 128.0(2) . . ?
C2 C1 P1 128.6(2) . . ?
C6 C1 P1 114.5(2) . . ?
C6 C1 C2 116.9(3) . . ?
C1 C2 C3 120.4(3) . . ?
C4 C3 C2 122.9(3) . . ?
C3 C4 C5 116.5(3) . . ?
N2 C5 C4 133.7(3) . . ?
N2 C5 C6 105.2(2) . . ?
C4 C5 C6 121.0(3) . . ?
N1 C6 C1 127.9(2) . . ?
N1 C6 C5 109.9(2) . . ?
C1 C6 C5 122.2(3) . . ?
N1 C7 N2 111.9(2) . . ?
N1 C7 C8 124.3(2) . . ?
N2 C7 C8 123.8(2) . . ?
C9 C8 C7 121.8(3) . . ?
C13 C8 C7 119.1(3) . . ?
C13 C8 C9 119.1(3) . . ?
C10 C9 C8 119.9(3) . . ?
C11 C10 C9 120.6(4) . . ?
C12 C11 C10 119.5(4) . . ?
C11 C12 C13 121.0(4) . . ?
C12 C13 C8 119.8(3) . . ?
C15 C14 N2 118.4(3) . . ?
C15 C14 C19 121.4(3) . . ?
C19 C14 N2 120.3(3) . . ?
C14 C15 C16 118.8(3) . . ?
C17 C16 C15 120.7(3) . . ?
C16 C17 C18 120.0(3) . . ?
C17 C18 C19 120.5(3) . . ?
C14 C19 C18 118.6(3) . . ?
C21 C20 P1 117.4(2) . . ?
C21 C20 C25 119.2(3) . . ?
C25 C20 P1 123.4(3) . . ?
C20 C21 C22 119.8(4) . . ?
C23 C22 C21 120.6(4) . . ?
C24 C23 C22 119.5(4) . . ?
C23 C24 C25 120.5(4) . . ?
C20 C25 C24 120.4(4) . . ?
C27 C26 P1 117.6(2) . . ?
C27 C26 C31 118.6(3) . . ?
C31 C26 P1 123.8(2) . . ?
C26 C27 C28 120.6(4) . . ?
C29 C28 C27 120.1(4) . . ?
C30 C29 C28 119.8(3) . . ?
C29 C30 C31 120.9(4) . . ?
C30 C31 C26 120.0(4) . . ?
C33 C32 P2 123.0(2) . . ?
C33 C32 C37 118.5(3) . . ?
C37 C32 P2 118.5(3) . . ?
C32 C33 C34 120.7(4) . . ?
C35 C34 C33 119.5(4) . . ?
C36 C35 C34 120.3(4) . . ?
C35 C36 C37 120.1(4) . . ?
C36 C37 C32 120.9(3) . . ?
C39 C38 P2 122.6(2) . . ?
C43 C38 P2 118.4(2) . . ?
C43 C38 C39 118.9(3) . . ?
C40 C39 C38 120.3(3) . . ?
C41 C40 C39 120.2(3) . . ?
C40 C41 C42 120.4(3) . . ?
C41 C42 C43 119.5(4) . . ?
C42 C43 C38 120.7(3) . . ?
C45 C44 P2 116.7(3) . . ?
C45 C44 C49 118.7(3) . . ?
C49 C44 P2 124.6(3) . . ?
C44 C45 C46 120.4(4) . . ?
C47 C46 C45 120.2(5) . . ?
C48 C47 C46 119.6(4) . . ?
C47 C48 C49 121.0(5) . . ?
C44 C49 C48 119.9(4) . . ?

_olex2_date_sample_data_collection 2017-10-07
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p2n
_database_code_depnum_ccdc_archive 'CCDC 2057724'
loop_
_audit_author_name
_audit_author_address
'Bin Zhang'
;Zhengzhou University
China
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_audit_creation_date             2021-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H40 Cu I N2 O P2'
_chemical_formula_sum            'C50 H40 Cu I N2 O P2'
_chemical_formula_weight         937.22
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.5705(19)
_cell_length_b                   10.9974(10)
_cell_length_c                   22.067(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.709(4)
_cell_angle_gamma                90
_cell_volume                     4234.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.482
_cell_measurement_theta_min      2.409
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0992 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.8875.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57438
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.579
_diffrn_reflns_theta_min         2.624
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7807
_reflns_number_total             9751
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.437
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9751
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.058
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1462
_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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43),
  C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_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 0.51298(2) 0.04461(2) 0.73906(2) 0.05920(11) Uani 1 1 d . . . . .
Cu1 Cu 0.47345(2) 0.27002(3) 0.74830(2) 0.03608(11) Uani 1 1 d . . . . .
P1 P 0.46326(4) 0.33513(6) 0.84674(3) 0.03324(16) Uani 1 1 d . . . . .
P2 P 0.39647(4) 0.34211(6) 0.66609(3) 0.03434(16) Uani 1 1 d . . . . .
O1 O 0.70329(18) 0.4587(2) 0.51586(11) 0.0629(7) Uani 1 1 d . . . . .
N1 N 0.56652(12) 0.40844(19) 0.75095(9) 0.0295(4) Uani 1 1 d . . . . .
N2 N 0.63422(13) 0.5762(2) 0.73562(11) 0.0350(5) Uani 1 1 d . . . . .
C1 C 0.51044(15) 0.4819(2) 0.84296(12) 0.0335(5) Uani 1 1 d . . . . .
C2 C 0.50801(18) 0.5835(3) 0.88121(14) 0.0436(6) Uani 1 1 d . . . . .
H2 H 0.4770 0.5818 0.9126 0.052 Uiso 1 1 calc R . . . .
C3 C 0.5514(2) 0.6871(3) 0.87286(16) 0.0510(8) Uani 1 1 d . . . . .
H3 H 0.5498 0.7516 0.8999 0.061 Uiso 1 1 calc R . . . .
C4 C 0.59692(19) 0.6977(3) 0.82571(15) 0.0467(7) Uani 1 1 d . . . . .
H4 H 0.6254 0.7674 0.8205 0.056 Uiso 1 1 calc R . . . .
C5 C 0.59752(15) 0.5990(2) 0.78690(13) 0.0342(5) Uani 1 1 d . . . . .
C6 C 0.55614(14) 0.4931(2) 0.79570(11) 0.0300(5) Uani 1 1 d . . . . .
C7 C 0.61228(14) 0.4602(2) 0.71550(12) 0.0303(5) Uani 1 1 d . . . . .
C8 C 0.63938(15) 0.3984(2) 0.66267(12) 0.0332(5) Uani 1 1 d . . . . .
C9 C 0.6529(2) 0.2738(3) 0.66823(15) 0.0485(7) Uani 1 1 d . . . . .
H9 H 0.6430 0.2329 0.7033 0.058 Uiso 1 1 calc R . . . .
C10 C 0.6812(3) 0.2114(3) 0.62124(19) 0.0731(12) Uani 1 1 d . . . . .
H10 H 0.6889 0.1279 0.6247 0.088 Uiso 1 1 calc R . . . .
C11 C 0.6982(3) 0.2703(3) 0.56979(17) 0.0628(10) Uani 1 1 d . . . . .
H11 H 0.7181 0.2274 0.5389 0.075 Uiso 1 1 calc R . . . .
C12 C 0.68562(19) 0.3928(3) 0.56415(13) 0.0467(7) Uani 1 1 d . . . . .
C13 C 0.65513(17) 0.4576(2) 0.61023(13) 0.0385(6) Uani 1 1 d . . . . .
H13 H 0.6454 0.5404 0.6056 0.046 Uiso 1 1 calc R . . . .
C14 C 0.7386(3) 0.3968(4) 0.47010(19) 0.0758(12) Uani 1 1 d . . . . .
H14A H 0.7521 0.4543 0.4404 0.114 Uiso 1 1 calc GR . . . .
H14B H 0.7036 0.3380 0.4505 0.114 Uiso 1 1 calc GR . . . .
H14C H 0.7839 0.3563 0.4884 0.114 Uiso 1 1 calc GR . . . .
C15 C 0.68344(15) 0.6615(2) 0.71022(13) 0.0365(6) Uani 1 1 d . . . . .
C16 C 0.75588(17) 0.6270(3) 0.69840(15) 0.0465(7) Uani 1 1 d . . . . .
H16 H 0.7742 0.5491 0.7077 0.056 Uiso 1 1 calc R . . . .
C17 C 0.80053(19) 0.7122(4) 0.67226(16) 0.0591(9) Uani 1 1 d . . . . .
H17 H 0.8488 0.6902 0.6626 0.071 Uiso 1 1 calc R . . . .
C18 C 0.7748(2) 0.8266(4) 0.66075(16) 0.0640(11) Uani 1 1 d . . . . .
H18 H 0.8053 0.8824 0.6431 0.077 Uiso 1 1 calc R . . . .
C19 C 0.7040(2) 0.8610(3) 0.67497(16) 0.0597(9) Uani 1 1 d . . . . .
H19 H 0.6877 0.9410 0.6687 0.072 Uiso 1 1 calc R . . . .
C20 C 0.65702(19) 0.7776(3) 0.69849(15) 0.0461(7) Uani 1 1 d . . . . .
H20 H 0.6080 0.7996 0.7064 0.055 Uiso 1 1 calc R . . . .
C21 C 0.37412(16) 0.3715(3) 0.87890(13) 0.0378(6) Uani 1 1 d . . . . .
C22 C 0.30723(19) 0.3728(3) 0.84008(15) 0.0507(7) Uani 1 1 d . . . . .
H22 H 0.3077 0.3510 0.7994 0.061 Uiso 1 1 calc R . . . .
C23 C 0.2385(2) 0.4068(4) 0.8613(2) 0.0642(10) Uani 1 1 d . . . . .
H23 H 0.1935 0.4076 0.8345 0.077 Uiso 1 1 calc R . . . .
C24 C 0.2365(2) 0.4383(4) 0.9199(2) 0.0642(10) Uani 1 1 d . . . . .
H24 H 0.1908 0.4633 0.9334 0.077 Uiso 1 1 calc R . . . .
C25 C 0.3034(3) 0.4330(4) 0.9602(2) 0.0696(12) Uani 1 1 d . . . . .
H25 H 0.3021 0.4527 1.0011 0.083 Uiso 1 1 calc R . . . .
C26 C 0.3713(2) 0.3989(3) 0.94030(15) 0.0523(8) Uani 1 1 d . . . . .
H26 H 0.4156 0.3940 0.9678 0.063 Uiso 1 1 calc R . . . .
C27 C 0.52153(17) 0.2583(3) 0.90946(13) 0.0391(6) Uani 1 1 d . . . . .
C28 C 0.5194(2) 0.1316(3) 0.91135(18) 0.0625(9) Uani 1 1 d . . . . .
H28 H 0.4898 0.0884 0.8809 0.075 Uiso 1 1 calc R . . . .
C29 C 0.5615(4) 0.0708(4) 0.9585(2) 0.0867(15) Uani 1 1 d . . . . .
H29 H 0.5585 -0.0135 0.9603 0.104 Uiso 1 1 calc R . . . .
C30 C 0.6074(3) 0.1318(5) 1.0027(2) 0.0859(14) Uani 1 1 d . . . . .
H30 H 0.6359 0.0888 1.0337 0.103 Uiso 1 1 calc R . . . .
C31 C 0.6115(2) 0.2543(4) 1.00137(18) 0.0683(11) Uani 1 1 d . . . . .
H31 H 0.6424 0.2955 1.0318 0.082 Uiso 1 1 calc R . . . .
C32 C 0.5691(2) 0.3197(3) 0.95406(15) 0.0518(8) Uani 1 1 d . . . . .
H32 H 0.5729 0.4040 0.9527 0.062 Uiso 1 1 calc R . . . .
C33 C 0.29336(16) 0.3489(3) 0.67329(13) 0.0405(6) Uani 1 1 d . . . . .
C34 C 0.25248(19) 0.4568(3) 0.67726(15) 0.0500(8) Uani 1 1 d . . . . .
H34 H 0.2767 0.5316 0.6754 0.060 Uiso 1 1 calc R . . . .
C35 C 0.1747(2) 0.4506(4) 0.68400(18) 0.0657(11) Uani 1 1 d . . . . .
H35 H 0.1471 0.5219 0.6873 0.079 Uiso 1 1 calc R . . . .
C36 C 0.1386(2) 0.3411(5) 0.68582(19) 0.0746(13) Uani 1 1 d . . . . .
H36 H 0.0865 0.3384 0.6898 0.090 Uiso 1 1 calc R . . . .
C37 C 0.1786(2) 0.2351(5) 0.6819(2) 0.0742(13) Uani 1 1 d . . . . .
H37 H 0.1536 0.1607 0.6825 0.089 Uiso 1 1 calc R . . . .
C38 C 0.2566(2) 0.2388(4) 0.67686(17) 0.0583(9) Uani 1 1 d . . . . .
H38 H 0.2842 0.1667 0.6759 0.070 Uiso 1 1 calc R . . . .
C39 C 0.39629(17) 0.2594(3) 0.59401(13) 0.0390(6) Uani 1 1 d . . . . .
C40 C 0.4617(2) 0.1972(3) 0.58393(15) 0.0538(8) Uani 1 1 d . . . . .
H40 H 0.5031 0.1934 0.6143 0.065 Uiso 1 1 calc R . . . .
C41 C 0.4657(3) 0.1398(4) 0.52782(19) 0.0683(10) Uani 1 1 d . . . . .
H41 H 0.5100 0.0990 0.5203 0.082 Uiso 1 1 calc R . . . .
C42 C 0.4035(3) 0.1441(3) 0.48377(16) 0.0637(10) Uani 1 1 d . . . . .
H42 H 0.4055 0.1035 0.4470 0.076 Uiso 1 1 calc R . . . .
C43 C 0.3396(2) 0.2063(4) 0.49295(15) 0.0572(9) Uani 1 1 d . . . . .
H43 H 0.2982 0.2089 0.4626 0.069 Uiso 1 1 calc R . . . .
C44 C 0.3358(2) 0.2668(3) 0.54811(14) 0.0482(7) Uani 1 1 d . . . . .
H44 H 0.2925 0.3121 0.5540 0.058 Uiso 1 1 calc R . . . .
C45 C 0.42178(15) 0.4966(3) 0.64576(13) 0.0368(6) Uani 1 1 d . . . . .
C46 C 0.42335(18) 0.5881(3) 0.68916(15) 0.0454(7) Uani 1 1 d . . . . .
H46 H 0.4114 0.5697 0.7281 0.054 Uiso 1 1 calc R . . . .
C47 C 0.4425(2) 0.7068(3) 0.67534(18) 0.0563(9) Uani 1 1 d . . . . .
H47 H 0.4413 0.7676 0.7045 0.068 Uiso 1 1 calc R . . . .
C48 C 0.4629(2) 0.7342(3) 0.6193(2) 0.0637(10) Uani 1 1 d . . . . .
H48 H 0.4756 0.8136 0.6101 0.076 Uiso 1 1 calc R . . . .
C49 C 0.4646(3) 0.6443(4) 0.5765(2) 0.0685(10) Uani 1 1 d . . . . .
H49 H 0.4795 0.6628 0.5385 0.082 Uiso 1 1 calc R . . . .
C50 C 0.4443(2) 0.5261(3) 0.58907(16) 0.0517(8) Uani 1 1 d . . . . .
H50 H 0.4457 0.4661 0.5595 0.062 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.5889(4) . ?
Cu1 P1 2.3139(8) . ?
Cu1 P2 2.2749(8) . ?
Cu1 N1 2.230(2) . ?
P1 C1 1.821(3) . ?
P1 C21 1.838(3) . ?
P1 C27 1.829(3) . ?
P2 C33 1.839(3) . ?
P2 C39 1.832(3) . ?
P2 C45 1.825(3) . ?
O1 C12 1.354(4) . ?
O1 C14 1.419(5) . ?
N1 C6 1.385(3) . ?
N1 C7 1.315(3) . ?
N2 C5 1.389(4) . ?
N2 C7 1.390(3) . ?
N2 C15 1.434(3) . ?
C1 C2 1.404(4) . ?
C1 C6 1.394(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(4) . ?
C5 C6 1.398(4) . ?
C7 C8 1.475(4) . ?
C8 C9 1.393(4) . ?
C8 C13 1.383(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(5) . ?
C12 C13 1.398(4) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.382(4) . ?
C15 C20 1.373(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.351(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(5) . ?
C21 C26 1.394(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.344(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.395(5) . ?
C27 C32 1.390(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.376(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.367(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.349(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.408(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.395(4) . ?
C33 C38 1.379(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.393(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.363(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.369(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.378(5) . ?
C39 C44 1.383(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.399(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.376(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.350(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.396(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.387(4) . ?
C45 C50 1.394(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.391(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.362(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.370(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.384(5) . ?
C50 H50 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 I1 114.91(2) . . ?
P2 Cu1 I1 114.26(2) . . ?
P2 Cu1 P1 122.46(3) . . ?
N1 Cu1 I1 116.94(6) . . ?
N1 Cu1 P1 84.32(6) . . ?
N1 Cu1 P2 98.56(6) . . ?
C1 P1 Cu1 98.38(9) . . ?
C1 P1 C21 103.75(12) . . ?
C1 P1 C27 103.08(13) . . ?
C21 P1 Cu1 126.36(10) . . ?
C27 P1 Cu1 118.01(10) . . ?
C27 P1 C21 103.60(13) . . ?
C33 P2 Cu1 116.44(10) . . ?
C39 P2 Cu1 117.38(10) . . ?
C39 P2 C33 101.16(13) . . ?
C45 P2 Cu1 112.40(9) . . ?
C45 P2 C33 104.74(13) . . ?
C45 P2 C39 102.95(13) . . ?
C12 O1 C14 117.6(3) . . ?
C6 N1 Cu1 108.69(16) . . ?
C7 N1 Cu1 141.01(18) . . ?
C7 N1 C6 105.9(2) . . ?
C5 N2 C7 106.7(2) . . ?
C5 N2 C15 124.0(2) . . ?
C7 N2 C15 129.3(2) . . ?
C2 C1 P1 129.2(2) . . ?
C6 C1 P1 114.68(19) . . ?
C6 C1 C2 116.1(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 121.8 . . ?
C5 C4 C3 116.3(3) . . ?
C5 C4 H4 121.8 . . ?
N2 C5 C6 105.1(2) . . ?
C4 C5 N2 133.1(3) . . ?
C4 C5 C6 121.7(3) . . ?
N1 C6 C1 127.6(2) . . ?
N1 C6 C5 110.3(2) . . ?
C1 C6 C5 122.1(2) . . ?
N1 C7 N2 111.9(2) . . ?
N1 C7 C8 123.2(2) . . ?
N2 C7 C8 124.9(2) . . ?
C9 C8 C7 116.8(2) . . ?
C13 C8 C7 124.0(2) . . ?
C13 C8 C9 119.2(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.3 . . ?
O1 C12 C11 123.3(3) . . ?
O1 C12 C13 116.3(3) . . ?
C11 C12 C13 120.4(3) . . ?
C8 C13 C12 120.0(3) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N2 120.4(3) . . ?
C20 C15 N2 118.4(3) . . ?
C20 C15 C16 121.2(3) . . ?
C15 C16 H16 121.0 . . ?
C15 C16 C17 118.1(3) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 119.1(3) . . ?
C15 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C22 C21 P1 117.9(2) . . ?
C22 C21 C26 118.7(3) . . ?
C26 C21 P1 123.4(2) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.1(3) . . ?
C25 C26 H26 120.0 . . ?
C28 C27 P1 118.0(3) . . ?
C32 C27 P1 123.3(2) . . ?
C32 C27 C28 118.7(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(4) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(4) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.1(4) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 119.9(3) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 P2 124.0(2) . . ?
C38 C33 P2 116.2(3) . . ?
C38 C33 C34 119.7(3) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 118.9(4) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(4) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(4) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 120.2(4) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 P2 118.0(2) . . ?
C40 C39 C44 119.7(3) . . ?
C44 C39 P2 122.0(2) . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.7(3) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.5(4) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.2(3) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.9(3) . . ?
C44 C43 H43 120.1 . . ?
C39 C44 C43 120.0(3) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 P2 119.4(2) . . ?
C46 C45 C50 117.8(3) . . ?
C50 C45 P2 122.7(2) . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.0(3) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.7(3) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.8(4) . . ?
C50 C49 H49 119.6 . . ?
C45 C50 H50 119.8 . . ?
C49 C50 C45 120.4(3) . . ?
C49 C50 H50 119.8 . . ?

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

data_mo_171115b_0m
_database_code_depnum_ccdc_archive 'CCDC 2057723'
loop_
_audit_author_name
_audit_author_address
'Bin Zhang'
;Zhengzhou University
China
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_audit_creation_date             2021-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H40 Cu I N2 O P2'
_chemical_formula_sum            'C50 H40 Cu I N2 O P2'
_chemical_formula_weight         937.22
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.454(14)
_cell_length_b                   11.131(11)
_cell_length_c                   19.860(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.914(13)
_cell_angle_gamma                90
_cell_volume                     4773(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8643
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.311
_cell_measurement_theta_min      2.433
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0627 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.9282.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            102809
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.429
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8712
_reflns_number_total             10951
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.756
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         10951
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+2.5048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43),
  C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_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 0.69969(2) 1.00783(2) 0.63257(2) 0.06160(7) Uani 1 1 d . . . . .
Cu1 Cu 0.74262(2) 0.79480(2) 0.62098(2) 0.03474(7) Uani 1 1 d . . . . .
P1 P 0.84971(2) 0.77195(5) 0.65756(3) 0.03573(12) Uani 1 1 d . . . . .
P2 P 0.68884(2) 0.70683(5) 0.51930(3) 0.03170(11) Uani 1 1 d . . . . .
O1 O 0.59895(8) 0.45269(18) 0.67887(10) 0.0600(5) Uani 1 1 d . . . . .
N1 N 0.74151(7) 0.66466(15) 0.70048(8) 0.0299(3) Uani 1 1 d . . . . .
N2 N 0.72790(8) 0.49704(15) 0.75686(10) 0.0371(4) Uani 1 1 d . . . . .
C1 C 0.85217(9) 0.6307(2) 0.70484(11) 0.0387(5) Uani 1 1 d . . . . .
C2 C 0.90029(11) 0.5497(3) 0.72826(15) 0.0562(6) Uani 1 1 d . . . . .
H2 H 0.9382 0.5652 0.7196 0.067 Uiso 1 1 calc R . . . .
C3 C 0.89326(12) 0.4457(3) 0.76448(17) 0.0673(8) Uani 1 1 d . . . . .
H3 H 0.9269 0.3941 0.7796 0.081 Uiso 1 1 calc R . . . .
C4 C 0.83815(12) 0.4165(2) 0.77864(15) 0.0582(7) Uani 1 1 d . . . . .
H4 H 0.8340 0.3476 0.8034 0.070 Uiso 1 1 calc R . . . .
C5 C 0.78908(10) 0.49573(19) 0.75384(12) 0.0388(5) Uani 1 1 d . . . . .
C6 C 0.79618(9) 0.60064(18) 0.71876(10) 0.0328(4) Uani 1 1 d . . . . .
C7 C 0.70169(9) 0.60112(18) 0.72388(10) 0.0319(4) Uani 1 1 d . . . . .
C8 C 0.63761(9) 0.6429(2) 0.71469(10) 0.0374(5) Uani 1 1 d . . . . .
C9 C 0.62848(11) 0.7649(2) 0.72457(12) 0.0466(5) Uani 1 1 d . . . . .
H9 H 0.6626 0.8151 0.7404 0.056 Uiso 1 1 calc R . . . .
C10 C 0.56943(13) 0.8122(3) 0.71119(15) 0.0660(8) Uani 1 1 d . . . . .
H10 H 0.5636 0.8935 0.7180 0.079 Uiso 1 1 calc R . . . .
C11 C 0.51934(13) 0.7365(4) 0.68762(16) 0.0778(10) Uani 1 1 d . . . . .
H11 H 0.4795 0.7678 0.6786 0.093 Uiso 1 1 calc R . . . .
C12 C 0.52686(11) 0.6166(4) 0.67715(14) 0.0676(9) Uani 1 1 d . . . . .
H12 H 0.4924 0.5674 0.6611 0.081 Uiso 1 1 calc R . . . .
C13 C 0.58634(10) 0.5682(3) 0.69057(11) 0.0476(6) Uani 1 1 d . . . . .
C14 C 0.55094(16) 0.3650(3) 0.66601(19) 0.0878(11) Uani 1 1 d . . . . .
H14A H 0.5214 0.3813 0.6219 0.132 Uiso 1 1 calc GR . . . .
H14B H 0.5306 0.3681 0.7027 0.132 Uiso 1 1 calc GR . . . .
H14C H 0.5684 0.2866 0.6648 0.132 Uiso 1 1 calc GR . . . .
C15 C 0.70237(10) 0.4085(2) 0.79375(11) 0.0401(5) Uani 1 1 d . . . . .
C16 C 0.68184(11) 0.4417(2) 0.85015(12) 0.0478(5) Uani 1 1 d . . . . .
H16 H 0.6832 0.5217 0.8640 0.057 Uiso 1 1 calc R . . . .
C17 C 0.65902(13) 0.3541(3) 0.88624(15) 0.0619(7) Uani 1 1 d . . . . .
H17 H 0.6445 0.3759 0.9241 0.074 Uiso 1 1 calc R . . . .
C18 C 0.65772(14) 0.2363(3) 0.86670(17) 0.0678(8) Uani 1 1 d . . . . .
H18 H 0.6429 0.1781 0.8916 0.081 Uiso 1 1 calc R . . . .
C19 C 0.67827(15) 0.2037(2) 0.81021(17) 0.0698(8) Uani 1 1 d . . . . .
H19 H 0.6770 0.1235 0.7968 0.084 Uiso 1 1 calc R . . . .
C20 C 0.70095(13) 0.2898(2) 0.77298(15) 0.0572(6) Uani 1 1 d . . . . .
H20 H 0.7149 0.2679 0.7348 0.069 Uiso 1 1 calc R . . . .
C21 C 0.89266(10) 0.8761(2) 0.72490(12) 0.0488(6) Uani 1 1 d . . . . .
C22 C 0.87286(16) 0.9904(3) 0.7228(3) 0.1040(15) Uani 1 1 d . U . . .
H22 H 0.8390 1.0145 0.6867 0.125 Uiso 1 1 calc R . . . .
C23 C 0.9021(2) 1.0741(5) 0.7740(3) 0.144(2) Uani 1 1 d . U . . .
H23 H 0.8874 1.1525 0.7722 0.173 Uiso 1 1 calc R . . . .
C24 C 0.9510(2) 1.0403(5) 0.8252(3) 0.1165(17) Uani 1 1 d . U . . .
H24 H 0.9703 1.0960 0.8591 0.140 Uiso 1 1 calc R . . . .
C25 C 0.97293(18) 0.9284(5) 0.82905(18) 0.0990(14) Uani 1 1 d . U . . .
H25 H 1.0073 0.9065 0.8651 0.119 Uiso 1 1 calc R . . . .
C26 C 0.94371(14) 0.8439(3) 0.77822(16) 0.0783(10) Uani 1 1 d . U . . .
H26 H 0.9589 0.7658 0.7806 0.094 Uiso 1 1 calc R . . . .
C27 C 0.90133(10) 0.7470(2) 0.60208(12) 0.0436(5) Uani 1 1 d . . . . .
C28 C 0.94453(13) 0.8324(3) 0.59678(16) 0.0666(8) Uani 1 1 d . . . . .
H28 H 0.9503 0.9007 0.6248 0.080 Uiso 1 1 calc R . . . .
C29 C 0.97944(17) 0.8157(4) 0.5493(2) 0.0942(12) Uani 1 1 d . . . . .
H29 H 1.0089 0.8726 0.5462 0.113 Uiso 1 1 calc R . . . .
C30 C 0.97078(18) 0.7166(4) 0.50716(18) 0.0920(12) Uani 1 1 d . . . . .
H30 H 0.9943 0.7064 0.4756 0.110 Uiso 1 1 calc R . . . .
C31 C 0.92807(15) 0.6332(4) 0.51132(15) 0.0770(9) Uani 1 1 d . . . . .
H31 H 0.9221 0.5658 0.4825 0.092 Uiso 1 1 calc R . . . .
C32 C 0.89319(12) 0.6481(3) 0.55846(13) 0.0585(7) Uani 1 1 d . . . . .
H32 H 0.8638 0.5906 0.5608 0.070 Uiso 1 1 calc R . . . .
C33 C 0.61581(9) 0.77963(17) 0.47512(10) 0.0337(4) Uani 1 1 d . . . . .
C34 C 0.57513(10) 0.80403(19) 0.51538(12) 0.0417(5) Uani 1 1 d . . . . .
H34 H 0.5859 0.7834 0.5626 0.050 Uiso 1 1 calc R . . . .
C35 C 0.51867(11) 0.8589(2) 0.48523(14) 0.0494(6) Uani 1 1 d . . . . .
H35 H 0.4910 0.8721 0.5118 0.059 Uiso 1 1 calc R . . . .
C36 C 0.50332(11) 0.8943(2) 0.41580(14) 0.0549(6) Uani 1 1 d . . . . .
H36 H 0.4659 0.9332 0.3961 0.066 Uiso 1 1 calc R . . . .
C37 C 0.54328(12) 0.8719(2) 0.37636(13) 0.0554(6) Uani 1 1 d . . . . .
H37 H 0.5330 0.8964 0.3298 0.066 Uiso 1 1 calc R . . . .
C38 C 0.59928(10) 0.8128(2) 0.40498(11) 0.0421(5) Uani 1 1 d . . . . .
H38 H 0.6255 0.7957 0.3772 0.051 Uiso 1 1 calc R . . . .
C39 C 0.66553(10) 0.55079(18) 0.52564(10) 0.0346(4) Uani 1 1 d . . . . .
C40 C 0.70976(11) 0.4696(2) 0.56311(12) 0.0437(5) Uani 1 1 d . . . . .
H40 H 0.7502 0.4953 0.5827 0.052 Uiso 1 1 calc R . . . .
C41 C 0.69391(12) 0.3513(2) 0.57130(13) 0.0512(6) Uani 1 1 d . . . . .
H41 H 0.7237 0.2981 0.5964 0.061 Uiso 1 1 calc R . . . .
C42 C 0.63395(13) 0.3122(2) 0.54232(13) 0.0530(6) Uani 1 1 d . . . . .
H42 H 0.6234 0.2327 0.5478 0.064 Uiso 1 1 calc R . . . .
C43 C 0.59004(12) 0.3906(2) 0.50547(14) 0.0531(6) Uani 1 1 d . . . . .
H43 H 0.5497 0.3643 0.4861 0.064 Uiso 1 1 calc R . . . .
C44 C 0.60546(11) 0.5090(2) 0.49689(12) 0.0434(5) Uani 1 1 d . . . . .
H44 H 0.5753 0.5614 0.4716 0.052 Uiso 1 1 calc R . . . .
C45 C 0.73200(10) 0.7023(2) 0.45367(11) 0.0402(5) Uani 1 1 d . . . . .
C46 C 0.73244(13) 0.6050(3) 0.41021(14) 0.0604(7) Uani 1 1 d . . . . .
H46 H 0.7084 0.5378 0.4120 0.072 Uiso 1 1 calc R . . . .
C47 C 0.76891(15) 0.6084(4) 0.36396(15) 0.0766(9) Uani 1 1 d . . . . .
H47 H 0.7694 0.5426 0.3352 0.092 Uiso 1 1 calc R . . . .
C48 C 0.80367(14) 0.7059(4) 0.36017(16) 0.0757(10) Uani 1 1 d . . . . .
H48 H 0.8277 0.7066 0.3288 0.091 Uiso 1 1 calc R . . . .
C49 C 0.80379(13) 0.8029(3) 0.40178(17) 0.0729(9) Uani 1 1 d . . . . .
H49 H 0.8275 0.8700 0.3985 0.087 Uiso 1 1 calc R . . . .
C50 C 0.76812(11) 0.8016(2) 0.44961(14) 0.0541(6) Uani 1 1 d . . . . .
H50 H 0.7687 0.8674 0.4786 0.065 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.594(2) . ?
Cu1 P1 2.3273(15) . ?
Cu1 P2 2.2710(12) . ?
Cu1 N1 2.148(2) . ?
P1 C1 1.824(3) . ?
P1 C21 1.832(3) . ?
P1 C27 1.826(2) . ?
P2 C33 1.824(2) . ?
P2 C39 1.828(3) . ?
P2 C45 1.826(2) . ?
O1 C13 1.350(4) . ?
O1 C14 1.424(3) . ?
N1 C6 1.379(2) . ?
N1 C7 1.320(2) . ?
N2 C5 1.391(3) . ?
N2 C7 1.381(3) . ?
N2 C15 1.438(3) . ?
C1 C2 1.386(3) . ?
C1 C6 1.400(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(3) . ?
C5 C6 1.391(3) . ?
C7 C8 1.475(3) . ?
C8 C9 1.395(4) . ?
C8 C13 1.395(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.396(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.374(3) . ?
C15 C20 1.383(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.345(5) . ?
C21 C26 1.378(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.401(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.329(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.335(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.403(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(4) . ?
C27 C32 1.381(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.395(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.366(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.353(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.396(3) . ?
C33 C38 1.390(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.384(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.366(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.395(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.397(3) . ?
C39 C44 1.393(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.381(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.369(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.385(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.386(4) . ?
C45 C50 1.386(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.351(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.359(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.400(4) . ?
C50 H50 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 I1 116.71(2) . . ?
P2 Cu1 I1 110.68(3) . . ?
P2 Cu1 P1 118.84(3) . . ?
N1 Cu1 I1 118.16(6) . . ?
N1 Cu1 P1 85.19(5) . . ?
N1 Cu1 P2 104.62(7) . . ?
C1 P1 Cu1 97.92(7) . . ?
C1 P1 C21 103.55(13) . . ?
C1 P1 C27 104.17(11) . . ?
C21 P1 Cu1 116.80(9) . . ?
C27 P1 Cu1 126.92(8) . . ?
C27 P1 C21 104.03(11) . . ?
C33 P2 Cu1 115.14(8) . . ?
C33 P2 C39 102.63(10) . . ?
C33 P2 C45 104.60(10) . . ?
C39 P2 Cu1 116.15(7) . . ?
C45 P2 Cu1 112.95(8) . . ?
C45 P2 C39 103.93(10) . . ?
C13 O1 C14 119.9(2) . . ?
C6 N1 Cu1 110.67(12) . . ?
C7 N1 Cu1 139.95(13) . . ?
C7 N1 C6 105.68(17) . . ?
C5 N2 C15 123.44(17) . . ?
C7 N2 C5 106.61(16) . . ?
C7 N2 C15 129.74(18) . . ?
C2 C1 P1 130.10(17) . . ?
C2 C1 C6 116.0(2) . . ?
C6 C1 P1 113.92(15) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.7(2) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.3(2) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 121.8 . . ?
C3 C4 C5 116.5(2) . . ?
C5 C4 H4 121.8 . . ?
N2 C5 C4 133.4(2) . . ?
C6 C5 N2 105.25(17) . . ?
C6 C5 C4 121.4(2) . . ?
N1 C6 C1 127.39(19) . . ?
N1 C6 C5 110.45(17) . . ?
C5 C6 C1 122.15(18) . . ?
N1 C7 N2 112.01(17) . . ?
N1 C7 C8 121.28(18) . . ?
N2 C7 C8 126.70(18) . . ?
C9 C8 C7 117.74(19) . . ?
C13 C8 C7 122.7(2) . . ?
C13 C8 C9 119.3(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
O1 C13 C8 115.8(2) . . ?
O1 C13 C12 124.7(2) . . ?
C8 C13 C12 119.5(3) . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N2 120.1(2) . . ?
C16 C15 C20 121.0(2) . . ?
C20 C15 N2 118.9(2) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.1(3) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 118.8(3) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 P1 118.2(2) . . ?
C22 C21 C26 117.9(3) . . ?
C26 C21 P1 123.8(2) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(4) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(5) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.5(4) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(4) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 120.3(4) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 P1 121.1(2) . . ?
C32 C27 P1 120.18(19) . . ?
C32 C27 C28 118.4(2) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 121.1(3) . . ?
C27 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 P2 117.01(16) . . ?
C38 C33 P2 123.94(16) . . ?
C38 C33 C34 119.1(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.3(2) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(2) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.9(2) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 C37 119.8(2) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 P2 118.42(17) . . ?
C44 C39 P2 123.53(16) . . ?
C44 C39 C40 118.0(2) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(2) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.9(2) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.3(2) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 H44 119.5 . . ?
C43 C44 C39 120.9(2) . . ?
C43 C44 H44 119.5 . . ?
C46 C45 P2 124.20(19) . . ?
C46 C45 C50 118.8(2) . . ?
C50 C45 P2 116.92(19) . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(3) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.9(3) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.6(3) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.9(3) . . ?
C50 C49 H49 120.1 . . ?
C45 C50 C49 120.0(3) . . ?
C45 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?

_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 0.000 0.500 408.5 76.8 ?
2 0.000 0.500 0.000 408.5 76.8 ?
3 0.398 0.032 0.161 12.2 0.8 ?
4 0.398 0.468 0.661 12.2 0.8 ?
5 0.602 -0.032 0.839 12.2 0.8 ?
6 0.602 0.532 0.339 12.2 0.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
