#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:19:55 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/05/7060558.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060558
loop_
_publ_author_name
'Zhang, Bin'
'Zhang, Jie'
'Sun, Ahui'
'Liu, Chunmei'
'Gu, Mengsi'
'Chen, Yahui'
'Wei, Bin'
'Du, Chenxia'
_publ_section_title
;
 Efficiently luminescent mononuclear copper iodide complexes with
 sterically hindered iminephosphine chelating ligands
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8763
_journal_page_last               8768
_journal_paper_doi               10.1039/D1NJ00622C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C49 H38 Cu I N2 P2'
_chemical_formula_sum            'C49 H38 Cu I N2 P2'
_chemical_formula_weight         907.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-21 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.1031(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6455(2)
_cell_length_b                   10.80964(12)
_cell_length_c                   21.9761(3)
_cell_measurement_reflns_used    7809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8930
_cell_measurement_theta_min      4.7890
_cell_volume                     4159.58(9)
_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)'
_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_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_source                   'Enhance (Cu) X-ray Source'
_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_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.449
_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
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.093
_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_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0376
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6792
_reflns_number_total             7865
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00622c3.cif
_cod_data_source_block           g1d
_cod_depositor_comments
'Adding full bibliography for 7060558--7060559.cif.'
_cod_original_cell_volume        4159.58(8)
_cod_database_code               7060558
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C40H40P2N2O2Cu1I1
_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.
;
_shelx_estimated_absorpt_t_max   0.464
_shelx_estimated_absorpt_t_min   0.417
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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)
;
_olex2_date_sample_data_collection 2017-10-07
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . . .
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'
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) . . ?
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) . ?
