#------------------------------------------------------------------------------
#$Date: 2020-12-09 05:04:35 +0200 (Wed, 09 Dec 2020) $
#$Revision: 259685 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/58/7705846.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_7705846
loop_
_publ_author_name
'Kondo, Sae'
'Yoshimura, Nobutaka'
'Yoshida, Masaki'
'Kobayashi, Atsushi'
'Kato, Masako'
_publ_section_title
;
 Vapochromic luminescence of a spin-coated copper(I) complex thin film by
 the direct coordination of vapour molecules.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16946
_journal_page_last               16953
_journal_paper_doi               10.1039/d0dt03167d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C41 H36 Cu I N2 P2'
_chemical_formula_sum            'C41 H36 Cu I N2 P2'
_chemical_formula_weight         809.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-13
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-04-22 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.0130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.77540(10)
_cell_length_b                   37.3780(3)
_cell_length_c                   10.99940(10)
_cell_measurement_reflns_used    15531
_cell_measurement_temperature    150
_cell_measurement_theta_max      74.6070
_cell_measurement_theta_min      2.3560
_cell_volume                     3642.08(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_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     28.00 114.00   0.50    0.71    --   39.32  52.00  33.00  172
  2  ω    -33.00  64.00   0.50    0.71    --   39.32 -52.00-112.00  194
  3  ω   -134.00-109.00   0.50    0.91    --  -84.50 -52.00-112.00   50
  4  ω    -72.00 -47.00   0.50    0.91    --  -84.50  52.00  33.00   50
  5  ω     86.00 178.00   0.50    0.91    --  109.49  52.00  33.00  184
  6  ω     51.00  77.00   0.50    0.91    --  109.49 -52.00-112.00   52
  7  ω   -124.00 -38.00   0.50    0.71    --  -39.32-178.00  60.00  172
  8  ω    -64.00 -31.00   0.50    0.91    --  -84.50  30.00-150.00   66
  9  ω    -58.00  -3.00   0.50    0.91    --  -84.50  30.00-120.00  110
 10  ω     30.00  67.00   0.50    0.91    --  109.49 -45.00 120.00   74
 11  ω     29.00  65.00   0.50    0.91    --  109.49 -30.00 -60.00   72
 12  ω     31.00  75.00   0.50    0.91    --  109.49 -45.00 -90.00   88
 13  ω     60.00 116.00   0.50    0.91    --  109.49-125.00 -90.00  112
 14  ω     31.00  63.00   0.50    0.91    --  109.49 -30.00 150.00   64
 15  ω     31.00  56.00   0.50    0.91    --  109.49 -30.00-120.00   50
 16  ω     82.00 108.00   0.50    0.91    --  109.49  45.00 150.00   52
 17  ω    121.00 167.00   0.50    0.91    --  109.49  45.00 150.00   92
 18  ω     42.00  86.00   0.50    0.91    --  109.49 -94.00 120.00   88
 19  ω    107.00 136.00   0.50    0.91    --  109.49 -61.00 -30.00   58
 20  ω     39.00  64.00   0.50    0.91    --  109.49 -30.00-150.00   50
 21  ω     50.00  75.00   0.50    0.91    --  109.49 -61.00 -30.00   50
 22  ω     32.00  65.00   0.50    0.91    --  109.49 -30.00 120.00   66
 23  ω     29.00  54.00   0.50    0.91    --  109.49 -30.00  90.00   50
 24  ω     35.00  61.00   0.50    0.91    --  109.49 -30.00 -90.00   52
 25  ω     33.00  65.00   0.50    0.91    --  109.49 -30.00  30.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1362551000
_diffrn_orient_matrix_UB_12      0.0200089000
_diffrn_orient_matrix_UB_13      0.1055281000
_diffrn_orient_matrix_UB_21      -0.0340075000
_diffrn_orient_matrix_UB_22      -0.0164964000
_diffrn_orient_matrix_UB_23      0.1126192000
_diffrn_orient_matrix_UB_31      0.1025944000
_diffrn_orient_matrix_UB_32      -0.0320355000
_diffrn_orient_matrix_UB_33      0.0079379000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20824
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.510
_diffrn_reflns_theta_min         2.364
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0383P)²+1.8475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6984
_reflns_number_total             7234
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03167d2.cif
_cod_data_source_block           cuipph322-mepyz
_cod_database_code               7705846
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C41H36ICuN2P2
_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   0.481
_shelx_estimated_absorpt_t_min   0.279
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C36(H36), C32(H32), C20(H20), C35(H35), C24(H24), C34(H34), C26(H26),
 C14(H14), C33(H33), C30(H30), C27(H27), C41(H41), C37(H37), C6(H6), C18(H18),
 C29(H29), C28(H28), C40(H40), C22(H22), C12(H12), C23(H23), C21(H21), C8(H8),
 C5(H5), C2(H2), C4(H4), C15(H15), C16(H16), C11(H11), C3(H3), C10(H10),
 C17(H17), C9(H9)
2.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C)
;
_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 2.296
_oxdiff_exptl_absorpt_empirical_full_min 0.580
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'
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 1.01096(2) 0.36639(2) 0.77173(2) 0.02505(5) Uani 1 1 d . . . . .
Cu1 Cu 0.80697(3) 0.36806(2) 0.52204(3) 0.01856(7) Uani 1 1 d . . . . .
P2 P 0.68782(5) 0.31461(2) 0.45098(5) 0.01719(10) Uani 1 1 d . . . . .
P1 P 0.68883(5) 0.42130(2) 0.50861(5) 0.01941(10) Uani 1 1 d . . . . .
N1 N 0.9384(2) 0.36993(4) 0.41187(18) 0.0230(4) Uani 1 1 d . . . . .
N2 N 1.0999(2) 0.36307(5) 0.2555(2) 0.0340(4) Uani 1 1 d . . . . .
C19 C 0.5519(2) 0.30155(5) 0.51695(19) 0.0206(4) Uani 1 1 d . . . . .
C13 C 0.5800(2) 0.44022(6) 0.3416(2) 0.0239(4) Uani 1 1 d . . . . .
C25 C 0.8007(2) 0.27375(5) 0.4794(2) 0.0205(4) Uani 1 1 d . . . . .
C36 C 0.6508(2) 0.31598(5) 0.1851(2) 0.0229(4) Uani 1 1 d . . . . .
H36 H 0.755253 0.310365 0.220446 0.027 Uiso 1 1 calc R U . . .
C1 C 0.5535(2) 0.42089(5) 0.5836(2) 0.0243(4) Uani 1 1 d . . . . .
C31 C 0.5776(2) 0.31655(5) 0.27039(19) 0.0193(4) Uani 1 1 d . . . . .
C32 C 0.4237(2) 0.32487(5) 0.2160(2) 0.0218(4) Uani 1 1 d . . . . .
H32 H 0.372131 0.325164 0.272306 0.026 Uiso 1 1 calc R U . . .
C20 C 0.4631(2) 0.27081(6) 0.4748(2) 0.0281(4) Uani 1 1 d . . . . .
H20 H 0.470989 0.255807 0.408312 0.034 Uiso 1 1 calc R U . . .
C35 C 0.5722(2) 0.32355(6) 0.0495(2) 0.0282(4) Uani 1 1 d . . . . .
H35 H 0.622625 0.322724 -0.007749 0.034 Uiso 1 1 calc R U . . .
C7 C 0.8168(2) 0.45741(5) 0.5999(2) 0.0235(4) Uani 1 1 d . . . . .
C24 C 0.5404(2) 0.32304(6) 0.6153(2) 0.0268(4) Uani 1 1 d . . . . .
H24 H 0.601213 0.343871 0.645088 0.032 Uiso 1 1 calc R U . . .
C34 C 0.4193(2) 0.33235(6) -0.0030(2) 0.0274(4) Uani 1 1 d . . . . .
H34 H 0.366031 0.338058 -0.095464 0.033 Uiso 1 1 calc R U . . .
C26 C 0.7688(2) 0.24641(6) 0.3853(2) 0.0274(4) Uani 1 1 d . . . . .
H26 H 0.688796 0.249117 0.298448 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5732(2) 0.47665(6) 0.3132(2) 0.0283(4) Uani 1 1 d . . . . .
H14 H 0.628302 0.493153 0.382370 0.034 Uiso 1 1 calc R U . . .
C33 C 0.3454(2) 0.33275(6) 0.0801(2) 0.0253(4) Uani 1 1 d . . . . .
H33 H 0.240934 0.338407 0.044303 0.030 Uiso 1 1 calc R U . . .
C30 C 0.9182(2) 0.26940(6) 0.6068(2) 0.0293(4) Uani 1 1 d . . . . .
H30 H 0.941664 0.288037 0.671217 0.035 Uiso 1 1 calc R U . . .
C27 C 0.8540(3) 0.21509(6) 0.4184(3) 0.0331(5) Uani 1 1 d . . . . .
H27 H 0.832810 0.196576 0.353831 0.040 Uiso 1 1 calc R U . . .
C41 C 1.0651(2) 0.35051(6) 0.4534(2) 0.0285(4) Uani 1 1 d . . . . .
H41 H 1.101218 0.338661 0.537607 0.034 Uiso 1 1 calc R U . . .
C37 C 0.8940(2) 0.38582(6) 0.2922(2) 0.0260(4) Uani 1 1 d . . . . .
H37 H 0.804740 0.399888 0.259823 0.031 Uiso 1 1 calc R U . . .
C38 C 0.9733(3) 0.38259(6) 0.2129(2) 0.0288(5) Uani 1 1 d . . . . .
C6 C 0.4001(2) 0.42663(6) 0.5088(3) 0.0326(5) Uani 1 1 d . . . . .
H6 H 0.362673 0.432424 0.416244 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4990(3) 0.41675(7) 0.2382(2) 0.0385(6) Uani 1 1 d . . . . .
H18 H 0.504679 0.391782 0.255751 0.046 Uiso 1 1 calc R U . . .
C29 C 1.0010(3) 0.23777(6) 0.6394(3) 0.0350(5) Uani 1 1 d . . . . .
H29 H 1.079574 0.234642 0.726703 0.042 Uiso 1 1 calc R U . . .
C28 C 0.9692(3) 0.21092(6) 0.5452(3) 0.0344(5) Uani 1 1 d . . . . .
H28 H 1.026881 0.189487 0.567548 0.041 Uiso 1 1 calc R U . . .
C40 C 1.1442(3) 0.34747(7) 0.3748(2) 0.0356(5) Uani 1 1 d . . . . .
H40 H 1.234088 0.333622 0.407670 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3517(3) 0.28381(7) 0.6275(3) 0.0387(6) Uani 1 1 d . . . . .
H22 H 0.283216 0.277787 0.665067 0.046 Uiso 1 1 calc R U . . .
C12 C 0.9603(3) 0.45744(6) 0.6036(3) 0.0340(5) Uani 1 1 d . . . . .
H12 H 0.988301 0.439065 0.558814 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4401(3) 0.31421(7) 0.6703(2) 0.0371(5) Uani 1 1 d . . . . .
H23 H 0.432441 0.329053 0.737288 0.045 Uiso 1 1 calc R U . . .
C21 C 0.3630(3) 0.26217(6) 0.5300(3) 0.0357(5) Uani 1 1 d . . . . .
H21 H 0.302179 0.241325 0.500747 0.043 Uiso 1 1 calc R U . . .
C8 C 0.7785(3) 0.48448(6) 0.6660(3) 0.0375(5) Uani 1 1 d . . . . .
H8 H 0.680158 0.485056 0.663433 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3010(3) 0.42390(7) 0.5695(3) 0.0417(6) Uani 1 1 d . . . . .
H5 H 0.196326 0.428076 0.518005 0.050 Uiso 1 1 calc R U . . .
C2 C 0.6067(3) 0.41228(6) 0.7192(2) 0.0318(5) Uani 1 1 d . . . . .
H2 H 0.711359 0.408194 0.770980 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3533(3) 0.41522(7) 0.7031(3) 0.0415(6) Uani 1 1 d . . . . .
H4 H 0.284772 0.413046 0.743383 0.050 Uiso 1 1 calc R U . . .
C15 C 0.4860(3) 0.48899(6) 0.1837(3) 0.0374(5) Uani 1 1 d . . . . .
H15 H 0.483214 0.513869 0.165081 0.045 Uiso 1 1 calc R U . . .
C39 C 0.9193(4) 0.39952(8) 0.0778(3) 0.0458(6) Uani 1 1 d . . . . .
H39A H 1.001610 0.413311 0.072059 0.069 Uiso 1 1 calc R U . . .
H39B H 0.834502 0.415505 0.064036 0.069 Uiso 1 1 calc R U . . .
H39C H 0.886262 0.380892 0.008680 0.069 Uiso 1 1 calc R U . . .
C16 C 0.4040(3) 0.46563(7) 0.0827(3) 0.0420(6) Uani 1 1 d . . . . .
H16 H 0.343547 0.474353 -0.004897 0.050 Uiso 1 1 calc R U . . .
C11 C 1.0635(3) 0.48397(7) 0.6717(3) 0.0436(6) Uani 1 1 d . . . . .
H11 H 1.161128 0.483802 0.672638 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5067(3) 0.40964(7) 0.7788(3) 0.0381(6) Uani 1 1 d . . . . .
H3 H 0.543483 0.404009 0.871474 0.046 Uiso 1 1 calc R U . . .
C10 C 1.0249(3) 0.51055(7) 0.7381(3) 0.0435(6) Uani 1 1 d . . . . .
H10 H 1.095811 0.528651 0.785237 0.052 Uiso 1 1 calc R U . . .
C17 C 0.4099(3) 0.42907(7) 0.1093(3) 0.0465(7) Uani 1 1 d . . . . .
H17 H 0.353570 0.412703 0.040093 0.056 Uiso 1 1 calc R U . . .
C9 C 0.8825(3) 0.51074(7) 0.7358(3) 0.0476(7) Uani 1 1 d . . . . .
H9 H 0.855621 0.528908 0.782133 0.057 Uiso 1 1 calc R U . . .
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
P2 Cu1 I1 112.963(16) . . ?
P1 Cu1 I1 103.238(16) . . ?
P1 Cu1 P2 124.98(2) . . ?
N1 Cu1 I1 102.96(5) . . ?
N1 Cu1 P2 100.33(5) . . ?
N1 Cu1 P1 110.48(5) . . ?
C19 P2 Cu1 116.72(7) . . ?
C19 P2 C25 101.32(9) . . ?
C25 P2 Cu1 119.26(7) . . ?
C31 P2 Cu1 108.72(6) . . ?
C31 P2 C19 104.46(9) . . ?
C31 P2 C25 104.82(9) . . ?
C13 P1 Cu1 117.83(7) . . ?
C1 P1 Cu1 114.02(7) . . ?
C1 P1 C13 103.34(9) . . ?
C7 P1 Cu1 113.59(7) . . ?
C7 P1 C13 103.83(10) . . ?
C7 P1 C1 102.47(9) . . ?
C41 N1 Cu1 119.14(14) . . ?
C41 N1 C37 116.41(18) . . ?
C37 N1 Cu1 123.88(14) . . ?
C40 N2 C38 116.78(19) . . ?
C20 C19 P2 122.81(16) . . ?
C24 C19 P2 117.80(16) . . ?
C24 C19 C20 119.38(19) . . ?
C14 C13 P1 123.71(17) . . ?
C18 C13 P1 117.78(17) . . ?
C18 C13 C14 118.5(2) . . ?
C26 C25 P2 123.74(15) . . ?
C26 C25 C30 119.43(18) . . ?
C30 C25 P2 116.66(15) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C31 120.64(18) . . ?
C6 C1 P1 122.49(18) . . ?
C6 C1 C2 119.3(2) . . ?
C2 C1 P1 118.06(16) . . ?
C36 C31 P2 119.78(15) . . ?
C32 C31 P2 120.68(15) . . ?
C32 C31 C36 118.59(18) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.67(18) . . ?
C33 C32 H32 119.7 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.13(19) . . ?
C34 C35 H35 119.9 . . ?
C12 C7 P1 117.77(16) . . ?
C8 C7 P1 123.63(16) . . ?
C8 C7 C12 118.6(2) . . ?
C19 C24 H24 119.8 . . ?
C19 C24 C23 120.4(2) . . ?
C23 C24 H24 119.8 . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.74(19) . . ?
C33 C34 H34 120.1 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(2) . . ?
C27 C26 H26 120.0 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.21(18) . . ?
C34 C33 H33 119.9 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
N1 C41 H41 119.6 . . ?
N1 C41 C40 120.7(2) . . ?
C40 C41 H41 119.6 . . ?
N1 C37 H37 118.6 . . ?
N1 C37 C38 122.8(2) . . ?
C38 C37 H37 118.6 . . ?
N2 C38 C37 120.3(2) . . ?
N2 C38 C39 117.7(2) . . ?
C37 C38 C39 122.0(2) . . ?
C1 C6 H6 120.0 . . ?
C1 C6 C5 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C13 C18 H18 119.3 . . ?
C13 C18 C17 121.3(2) . . ?
C17 C18 H18 119.3 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(2) . . ?
C28 C29 H29 119.9 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 H28 119.9 . . ?
N2 C40 C41 123.0(2) . . ?
N2 C40 H40 118.5 . . ?
C41 C40 H40 118.5 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0(2) . . ?
C21 C22 H22 120.0 . . ?
C7 C12 H12 119.6 . . ?
C7 C12 C11 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.7 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.7(2) . . ?
C3 C4 H4 120.2 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(2) . . ?
C17 C16 H16 120.2 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C11 C10 H10 120.2 . . ?
C11 C10 C9 119.6(2) . . ?
C9 C10 H10 120.2 . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
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 2.6252(3) . ?
Cu1 P2 2.2781(5) . ?
Cu1 P1 2.2742(5) . ?
Cu1 N1 2.1075(18) . ?
P2 C19 1.829(2) . ?
P2 C25 1.8320(19) . ?
P2 C31 1.8171(19) . ?
P1 C13 1.831(2) . ?
P1 C1 1.831(2) . ?
P1 C7 1.826(2) . ?
N1 C41 1.338(3) . ?
N1 C37 1.338(3) . ?
N2 C38 1.339(3) . ?
N2 C40 1.330(3) . ?
C19 C20 1.396(3) . ?
C19 C24 1.390(3) . ?
C13 C14 1.393(3) . ?
C13 C18 1.389(3) . ?
C25 C26 1.393(3) . ?
C25 C30 1.396(3) . ?
C36 H36 0.9500 . ?
C36 C31 1.400(3) . ?
C36 C35 1.388(3) . ?
C1 C6 1.389(3) . ?
C1 C2 1.394(3) . ?
C31 C32 1.398(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.395(3) . ?
C7 C12 1.386(3) . ?
C7 C8 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.392(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.384(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(3) . ?
C33 H33 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.391(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.387(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(3) . ?
C38 C39 1.491(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.392(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.391(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.380(4) . ?
C28 H28 0.9500 . ?
C40 H40 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C22 C21 1.385(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.387(3) . ?
C23 H23 0.9500 . ?
C21 H21 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.375(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.390(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.394(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.377(4) . ?
C3 H3 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.382(4) . ?
C17 H17 0.9500 . ?
C9 H9 0.9500 . ?
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 P2 C19 C20 175.31(14) . . . . ?
Cu1 P2 C19 C24 -6.10(18) . . . . ?
Cu1 P2 C25 C26 -139.13(16) . . . . ?
Cu1 P2 C25 C30 45.54(18) . . . . ?
Cu1 P2 C31 C36 72.42(16) . . . . ?
Cu1 P2 C31 C32 -96.28(16) . . . . ?
Cu1 P1 C13 C14 -142.78(16) . . . . ?
Cu1 P1 C13 C18 37.6(2) . . . . ?
Cu1 P1 C1 C6 -116.73(17) . . . . ?
Cu1 P1 C1 C2 59.21(18) . . . . ?
Cu1 P1 C7 C12 34.6(2) . . . . ?
Cu1 P1 C7 C8 -145.04(19) . . . . ?
Cu1 N1 C41 C40 171.80(18) . . . . ?
Cu1 N1 C37 C38 -171.02(16) . . . . ?
P2 C19 C20 C21 179.27(17) . . . . ?
P2 C19 C24 C23 -179.26(17) . . . . ?
P2 C25 C26 C27 -175.41(17) . . . . ?
P2 C25 C30 C29 174.74(18) . . . . ?
P2 C31 C32 C33 168.27(16) . . . . ?
P1 C13 C14 C15 -179.11(17) . . . . ?
P1 C13 C18 C17 178.1(2) . . . . ?
P1 C1 C6 C5 176.15(18) . . . . ?
P1 C1 C2 C3 -176.37(18) . . . . ?
P1 C7 C12 C11 -179.7(2) . . . . ?
P1 C7 C8 C9 178.7(2) . . . . ?
N1 C41 C40 N2 -0.5(4) . . . . ?
N1 C37 C38 N2 -0.2(3) . . . . ?
N1 C37 C38 C39 178.0(2) . . . . ?
C19 P2 C25 C26 91.24(18) . . . . ?
C19 P2 C25 C30 -84.09(17) . . . . ?
C19 P2 C31 C36 -162.30(16) . . . . ?
C19 P2 C31 C32 29.00(18) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C19 C24 C23 C22 0.2(4) . . . . ?
C13 P1 C1 C6 12.4(2) . . . . ?
C13 P1 C1 C2 -171.66(17) . . . . ?
C13 P1 C7 C12 -94.61(19) . . . . ?
C13 P1 C7 C8 85.8(2) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C13 C18 C17 C16 1.3(4) . . . . ?
C25 P2 C19 C20 -53.47(19) . . . . ?
C25 P2 C19 C24 125.12(16) . . . . ?
C25 P2 C31 C36 -56.16(17) . . . . ?
C25 P2 C31 C32 135.14(16) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C25 C30 C29 C28 1.3(4) . . . . ?
C36 C31 C32 C33 -0.6(3) . . . . ?
C36 C35 C34 C33 -1.4(3) . . . . ?
C1 P1 C13 C14 90.47(18) . . . . ?
C1 P1 C13 C18 -89.10(19) . . . . ?
C1 P1 C7 C12 158.07(18) . . . . ?
C1 P1 C7 C8 -21.6(2) . . . . ?
C1 C6 C5 C4 -0.6(4) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C31 P2 C19 C20 55.25(18) . . . . ?
C31 P2 C19 C24 -126.16(16) . . . . ?
C31 P2 C25 C26 -17.2(2) . . . . ?
C31 P2 C25 C30 167.46(16) . . . . ?
C31 C36 C35 C34 1.0(3) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C20 C19 C24 C23 -0.6(3) . . . . ?
C35 C36 C31 P2 -168.91(16) . . . . ?
C35 C36 C31 C32 0.0(3) . . . . ?
C35 C34 C33 C32 0.9(3) . . . . ?
C7 P1 C13 C14 -16.2(2) . . . . ?
C7 P1 C13 C18 164.23(18) . . . . ?
C7 P1 C1 C6 120.09(18) . . . . ?
C7 P1 C1 C2 -63.96(18) . . . . ?
C7 C12 C11 C10 0.6(4) . . . . ?
C7 C8 C9 C10 1.2(5) . . . . ?
C24 C19 C20 C21 0.7(3) . . . . ?
C26 C25 C30 C29 -0.8(3) . . . . ?
C26 C27 C28 C29 -0.2(4) . . . . ?
C14 C13 C18 C17 -1.5(4) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C30 C25 C26 C27 -0.2(3) . . . . ?
C30 C29 C28 C27 -0.8(4) . . . . ?
C41 N1 C37 C38 0.2(3) . . . . ?
C37 N1 C41 C40 0.1(3) . . . . ?
C38 N2 C40 C41 0.5(4) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C6 C5 C4 C3 1.0(4) . . . . ?
C18 C13 C14 C15 0.5(3) . . . . ?
C40 N2 C38 C37 -0.1(3) . . . . ?
C40 N2 C38 C39 -178.4(2) . . . . ?
C12 C7 C8 C9 -0.9(4) . . . . ?
C12 C11 C10 C9 -0.3(5) . . . . ?
C23 C22 C21 C20 0.0(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C8 C7 C12 C11 0.0(4) . . . . ?
C5 C4 C3 C2 -1.0(4) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C11 C10 C9 C8 -0.6(5) . . . . ?
