##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2011-04-30
_journal_date_accepted     2011-05-11
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue      6
_journal_page_first     m765
_journal_page_last     m765
_journal_paper_category     QM
_journal_coeditor_code     JH2287
_publ_contact_author_name     'Dr. Moayad Hossaini Sadr '
_publ_contact_author_address
;
Department of Chemistry,
  Azarbaijan University of Tarbiat Moallem,
  Tabriz,
   Iran
;
_publ_contact_author_email     'sadr@azaruniv.edu'
_publ_contact_author_fax     '+98-(0)412-4327541'
_publ_contact_author_phone     '+98-(0)412-4327541'
_publ_section_title
;\
Chlorido(1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(triphenylphosphane-\k<i>P</i>)\
copper(I)
;
loop_
    _publ_author_name
    _publ_author_address
    'Hossaini Sadr, Moayad'
;
  Department of Chemistry,
  Azarbaijan University of Tarbiat Moallem,
  Tabriz,
   Iran
;
    'Kia, Reza'
;
     X-ray Crystallography Laboratory,
     Plasma Physics Research Center,
     Science and Research Branch,
     Islamic Azad University,
     Tehran,
     Iran
;
    'Soltani, Behzad'
;
  Department of Chemistry,
  Azarbaijan University of Tarbiat Moallem,
  Tabriz,
   Iran
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Chloro(1<i>H</i>-imidazole-<i>N</i>)bis(triphenylphosphane)copper(I)
;
_chemical_name_common
;
Chlorido(1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(triphenylphosphane-
\k<i>P</i>)copper(I)
;
_chemical_formula_moiety     'C39 H34 Cl Cu N2 P2'
_chemical_formula_sum     'C39 H34 Cl Cu N2 P2'
_chemical_formula_iupac     '[Cu Cl (C3 H4 N2) (C18 H15 P)2]'
_chemical_formula_weight     691.61
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_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     13.674(5)
_cell_length_b     12.407(5)
_cell_length_c     20.353(5)
_cell_angle_alpha     90.00
_cell_angle_beta     98.956(5)
_cell_angle_gamma     90.00
_cell_volume     3411(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5052
_cell_measurement_theta_min     1.89
_cell_measurement_theta_max     29.52
_cell_measurement_temperature     296(2)
_exptl_crystal_description     block
_exptl_crystal_colour     pale-yellow
_exptl_crystal_size_max     0.42
_exptl_crystal_size_mid     0.41
_exptl_crystal_size_min     0.35
_exptl_crystal_density_diffrn     1.347
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1432
_exptl_absorpt_coefficient_mu     0.843
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
                                '(MULABS in PLATON; Blessing, 1995; Spek, 2009)'
_exptl_absorpt_correction_T_min     0.879
_exptl_absorpt_correction_T_max     1.000
_exptl_special_details
;
;
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Stoe IPDS 2T Image Plate'
_diffrn_measurement_method     \w
_diffrn_detector_area_resol_mean     '0.15 mm'
_diffrn_reflns_number     24488
_diffrn_reflns_av_R_equivalents     0.0534
_diffrn_reflns_av_sigmaI/netI     0.0460
_diffrn_reflns_theta_min     1.68
_diffrn_reflns_theta_max     29.20
_diffrn_reflns_theta_full     29.20
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     18
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -27
_diffrn_reflns_limit_l_max     27
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     9190
_reflns_number_gt     6720
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0716
_refine_ls_R_factor_gt     0.0460
_refine_ls_wR_factor_gt     0.1027
_refine_ls_wR_factor_ref     0.1122
_refine_ls_goodness_of_fit_ref     1.024
_refine_ls_restrained_S_all     1.024
_refine_ls_number_reflns     9190
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.4442P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.424
_refine_diff_density_min     -0.578
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'N' 'N' 0.0061 0.0033
                         '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'
    'Cl' 'Cl' 0.1484 0.1585
                         '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'
_computing_data_collection     'X-AREA (Stoe & Cie, 2009)'
_computing_cell_refinement     'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction     'X-AREA (Stoe & Cie, 2009)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
                             'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cu Cu1 0.841807(18) 0.32155(2) 0.629310(13) 0.03820(8) Uani d . 1 1 . .
    Cl Cl1 0.79523(5) 0.50608(5) 0.61438(3) 0.05424(16) Uani d . 1 1 . .
    P P1 0.78372(4) 0.23056(5) 0.53392(3) 0.03740(12) Uani d . 1 1 . .
    P P2 1.00039(4) 0.31129(5) 0.68142(3) 0.03835(12) Uani d . 1 1 . .
    N N1 0.75543(15) 0.27483(17) 0.69960(10) 0.0480(5) Uani d . 1 1 . .
    N N2 0.6971(2) 0.1876(2) 0.77835(12) 0.0645(7) Uani d . 1 1 . .
    H H2 0.692(2) 0.141(3) 0.8046(17) 0.077 Uiso d . 1 1 . .
    C C1 0.6682(2) 0.3194(2) 0.70903(15) 0.0613(7) Uani d . 1 1 . .
    H H1A 0.6384 0.3783 0.6858 0.074 Uiso calc R 1 1 . .
    C C2 0.6310(3) 0.2653(3) 0.75720(18) 0.0791(10) Uani d . 1 1 . .
    H H2A 0.5716 0.2790 0.7726 0.095 Uiso calc R 1 1 . .
    C C3 0.7705(2) 0.1959(2) 0.74322(13) 0.0551(6) Uani d . 1 1 . .
    H H3A 0.8260 0.1515 0.7487 0.066 Uiso calc R 1 1 . .
    C C4 0.64932(15) 0.2413(2) 0.50960(12) 0.0442(5) Uani d . 1 1 . .
    C C5 0.6049(2) 0.3378(3) 0.5176(2) 0.0946(14) Uani d . 1 1 . .
    H H5A 0.6422 0.3953 0.5372 0.114 Uiso calc R 1 1 . .
    C C6 0.5037(3) 0.3503(3) 0.4965(3) 0.139(2) Uani d . 1 1 . .
    H H6A 0.4747 0.4174 0.5002 0.167 Uiso calc R 1 1 . .
    C C7 0.4468(2) 0.2669(3) 0.4707(2) 0.0949(13) Uani d . 1 1 . .
    H H7A 0.3791 0.2761 0.4571 0.114 Uiso calc R 1 1 . .
    C C8 0.4895(2) 0.1700(3) 0.4650(2) 0.0797(10) Uani d . 1 1 . .
    H H8A 0.4508 0.1116 0.4484 0.096 Uiso calc R 1 1 . .
    C C9 0.59015(19) 0.1571(3) 0.48383(17) 0.0677(8) Uani d . 1 1 . .
    H H9A 0.6186 0.0900 0.4790 0.081 Uiso calc R 1 1 . .
    C C10 0.80015(15) 0.08445(19) 0.54037(12) 0.0437(5) Uani d . 1 1 . .
    C C11 0.7684(2) 0.0338(2) 0.59392(16) 0.0611(7) Uani d . 1 1 . .
    H H11A 0.7432 0.0753 0.6255 0.073 Uiso calc R 1 1 . .
    C C12 0.7731(2) -0.0765(2) 0.60157(18) 0.0713(8) Uani d . 1 1 . .
    H H12A 0.7500 -0.1090 0.6374 0.086 Uiso calc R 1 1 . .
    C C13 0.8120(2) -0.1378(3) 0.5563(2) 0.0774(9) Uani d . 1 1 . .
    H H13A 0.8155 -0.2123 0.5612 0.093 Uiso calc R 1 1 . .
    C C14 0.8456(3) -0.0897(3) 0.5040(2) 0.0855(10) Uani d . 1 1 . .
    H H14A 0.8725 -0.1317 0.4735 0.103 Uiso calc R 1 1 . .
    C C15 0.8403(2) 0.0216(2) 0.49573(16) 0.0667(8) Uani d . 1 1 . .
    H H15A 0.8639 0.0535 0.4599 0.080 Uiso calc R 1 1 . .
    C C16 0.83088(15) 0.26438(18) 0.45733(11) 0.0408(5) Uani d . 1 1 . .
    C C17 0.7717(2) 0.2776(3) 0.39636(13) 0.0675(8) Uani d . 1 1 . .
    H H17A 0.7040 0.2651 0.3924 0.081 Uiso calc R 1 1 . .
    C C18 0.8118(2) 0.3093(3) 0.34108(15) 0.0787(10) Uani d . 1 1 . .
    H H18A 0.7706 0.3187 0.3006 0.094 Uiso calc R 1 1 . .
    C C19 0.9107(2) 0.3267(2) 0.34536(15) 0.0645(7) Uani d . 1 1 . .
    H H19A 0.9371 0.3475 0.3079 0.077 Uiso calc R 1 1 . .
    C C20 0.9710(2) 0.3138(2) 0.40473(16) 0.0634(7) Uani d . 1 1 . .
    H H20A 1.0387 0.3260 0.4078 0.076 Uiso calc R 1 1 . .
    C C21 0.93172(17) 0.2824(2) 0.46077(13) 0.0519(6) Uani d . 1 1 . .
    H H21A 0.9735 0.2733 0.5010 0.062 Uiso calc R 1 1 . .
    C C22 1.09967(15) 0.33598(18) 0.63312(11) 0.0399(5) Uani d . 1 1 . .
    C C23 1.08348(18) 0.4148(2) 0.58503(12) 0.0495(5) Uani d . 1 1 . .
    H H23A 1.0228 0.4502 0.5778 0.059 Uiso calc R 1 1 . .
    C C24 1.1553(2) 0.4422(2) 0.54744(15) 0.0617(7) Uani d . 1 1 . .
    H H24A 1.1429 0.4956 0.5151 0.074 Uiso calc R 1 1 . .
    C C25 1.2447(2) 0.3910(2) 0.55775(15) 0.0637(7) Uani d . 1 1 . .
    H H25A 1.2931 0.4091 0.5322 0.076 Uiso calc R 1 1 . .
    C C26 1.26349(19) 0.3128(3) 0.60565(16) 0.0650(8) Uani d . 1 1 . .
    H H26A 1.3248 0.2787 0.6127 0.078 Uiso calc R 1 1 . .
    C C27 1.19130(18) 0.2841(2) 0.64382(14) 0.0533(6) Uani d . 1 1 . .
    H H27A 1.2041 0.2308 0.6762 0.064 Uiso calc R 1 1 . .
    C C28 1.03301(17) 0.40460(19) 0.75114(11) 0.0443(5) Uani d . 1 1 . .
    C C29 1.13038(19) 0.4304(2) 0.77678(14) 0.0593(7) Uani d . 1 1 . .
    H H29A 1.1820 0.3988 0.7588 0.071 Uiso calc R 1 1 . .
    C C30 1.1511(2) 0.5028(3) 0.82877(15) 0.0708(8) Uani d . 1 1 . .
    H H30A 1.2165 0.5187 0.8460 0.085 Uiso calc R 1 1 . .
    C C31 1.0763(3) 0.5510(3) 0.85505(15) 0.0723(9) Uani d . 1 1 . .
    H H31A 1.0907 0.5991 0.8903 0.087 Uiso calc R 1 1 . .
    C C32 0.9796(3) 0.5282(3) 0.82932(16) 0.0743(9) Uani d . 1 1 . .
    H H32A 0.9287 0.5618 0.8468 0.089 Uiso calc R 1 1 . .
    C C33 0.9575(2) 0.4556(2) 0.77755(13) 0.0593(7) Uani d . 1 1 . .
    H H33A 0.8918 0.4408 0.7604 0.071 Uiso calc R 1 1 . .
    C C34 1.02986(16) 0.1780(2) 0.71692(13) 0.0484(5) Uani d . 1 1 . .
    C C35 1.0459(2) 0.1579(3) 0.78493(16) 0.0744(9) Uani d . 1 1 . .
    H H35A 1.0439 0.2138 0.8152 0.089 Uiso calc R 1 1 . .
    C C36 1.0649(3) 0.0526(4) 0.8071(2) 0.1134(17) Uani d . 1 1 . .
    H H36A 1.0757 0.0383 0.8525 0.136 Uiso calc R 1 1 . .
    C C37 1.0679(3) -0.0304(3) 0.7627(3) 0.1120(17) Uani d . 1 1 . .
    H H37A 1.0827 -0.0999 0.7784 0.134 Uiso calc R 1 1 . .
    C C38 1.0494(3) -0.0118(3) 0.6959(2) 0.0887(11) Uani d . 1 1 . .
    H H38A 1.0499 -0.0684 0.6660 0.106 Uiso calc R 1 1 . .
    C C39 1.0300(2) 0.0912(2) 0.67346(17) 0.0652(7) Uani d . 1 1 . .
    H H39A 1.0166 0.1036 0.6279 0.078 Uiso calc R 1 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Cu1 0.03717(13) 0.04272(15) 0.03490(14) -0.00243(11) 0.00620(10)
                                                                    -0.00078(12)
    Cl1 0.0774(4) 0.0389(3) 0.0486(3) 0.0017(3) 0.0166(3) -0.0012(3)
    P1 0.0326(2) 0.0410(3) 0.0380(3) -0.0004(2) 0.0035(2) -0.0058(2)
    P2 0.0369(3) 0.0426(3) 0.0343(3) -0.0024(2) 0.0017(2) 0.0001(2)
    N1 0.0501(10) 0.0520(12) 0.0441(10) -0.0047(9) 0.0144(8) 0.0072(9)
    N2 0.0835(17) 0.0596(15) 0.0553(14) -0.0193(13) 0.0257(12) 0.0128(12)
    C1 0.0656(16) 0.0573(16) 0.0669(17) 0.0049(13) 0.0290(14) 0.0147(14)
    C2 0.083(2) 0.077(2) 0.089(2) 0.0050(17) 0.0530(19) 0.0175(19)
    C3 0.0586(14) 0.0569(15) 0.0504(14) -0.0049(12) 0.0105(11) 0.0117(12)
    C4 0.0331(10) 0.0519(13) 0.0474(12) -0.0006(9) 0.0060(9) -0.0091(11)
    C5 0.0411(14) 0.0577(19) 0.179(4) 0.0039(12) -0.0005(19) -0.032(2)
    C6 0.0459(17) 0.081(3) 0.280(7) 0.0192(17) -0.004(3) -0.054(4)
    C7 0.0331(13) 0.107(3) 0.141(4) 0.0036(15) 0.0012(17) -0.040(3)
    C8 0.0421(13) 0.088(2) 0.104(3) -0.0121(14) -0.0022(15) -0.029(2)
    C9 0.0454(13) 0.0660(18) 0.087(2) 0.0011(12) -0.0038(13) -0.0250(16)
    C10 0.0361(10) 0.0427(12) 0.0501(13) 0.0011(9) -0.0002(9) -0.0070(10)
    C11 0.0649(16) 0.0502(15) 0.0710(18) -0.0048(12) 0.0199(14) -0.0026(14)
    C12 0.0708(18) 0.0534(17) 0.089(2) -0.0063(14) 0.0104(16) 0.0109(16)
    C13 0.0659(18) 0.0459(16) 0.116(3) 0.0061(13) -0.0002(18) -0.0003(18)
    C14 0.096(2) 0.0576(19) 0.106(3) 0.0208(17) 0.026(2) -0.0171(19)
    C15 0.0796(19) 0.0543(16) 0.0686(19) 0.0126(14) 0.0187(15) -0.0082(14)
    C16 0.0374(10) 0.0439(12) 0.0408(11) 0.0020(9) 0.0048(8) -0.0045(10)
    C17 0.0475(14) 0.108(2) 0.0440(14) -0.0136(15) -0.0012(11) 0.0036(16)
    C18 0.0737(19) 0.120(3) 0.0405(14) -0.0134(19) 0.0038(13) 0.0014(17)
    C19 0.0763(19) 0.0666(18) 0.0568(16) 0.0084(15) 0.0296(14) 0.0046(14)
    C20 0.0471(13) 0.0696(18) 0.079(2) 0.0083(12) 0.0257(13) 0.0076(16)
    C21 0.0375(11) 0.0632(15) 0.0545(14) 0.0064(10) 0.0055(10) 0.0048(12)
    C22 0.0396(10) 0.0418(12) 0.0374(11) -0.0018(8) 0.0026(8) -0.0023(9)
    C23 0.0491(12) 0.0506(14) 0.0495(13) 0.0009(10) 0.0096(10) 0.0051(11)
    C24 0.0745(18) 0.0568(16) 0.0589(16) -0.0055(14) 0.0259(14) 0.0065(13)
    C25 0.0661(16) 0.0640(17) 0.0680(18) -0.0150(14) 0.0329(14) -0.0115(15)
    C26 0.0436(13) 0.0723(19) 0.082(2) 0.0039(12) 0.0178(13) -0.0128(17)
    C27 0.0457(12) 0.0578(15) 0.0563(15) 0.0030(11) 0.0079(11) -0.0002(12)
    C28 0.0492(12) 0.0478(13) 0.0345(11) -0.0056(10) 0.0019(9) 0.0005(10)
    C29 0.0520(14) 0.0678(18) 0.0548(15) -0.0040(12) -0.0024(11) -0.0105(13)
    C30 0.0719(18) 0.078(2) 0.0575(17) -0.0211(16) -0.0073(14) -0.0140(16)
    C31 0.101(2) 0.0676(19) 0.0473(16) -0.0198(17) 0.0103(16) -0.0161(14)
    C32 0.087(2) 0.080(2) 0.0597(18) -0.0072(17) 0.0245(16) -0.0227(16)
    C33 0.0596(15) 0.0727(18) 0.0467(14) -0.0055(13) 0.0118(12) -0.0107(13)
    C34 0.0382(11) 0.0486(13) 0.0548(14) -0.0080(10) -0.0037(10) 0.0095(12)
    C35 0.086(2) 0.069(2) 0.0578(17) -0.0182(16) -0.0219(15) 0.0199(15)
    C36 0.139(4) 0.086(3) 0.093(3) -0.034(3) -0.049(3) 0.044(2)
    C37 0.107(3) 0.058(2) 0.150(4) -0.018(2) -0.045(3) 0.039(3)
    C38 0.085(2) 0.0477(17) 0.128(4) -0.0038(16) -0.001(2) 0.005(2)
    C39 0.0669(17) 0.0502(16) 0.077(2) -0.0024(13) 0.0069(15) 0.0041(15)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 N1 . 2.0746(18) ?
    Cu1 P2 . 2.2643(9) ?
    Cu1 P1 . 2.2792(8) ?
    Cu1 Cl1 . 2.3831(11) ?
    P1 C16 . 1.826(2) ?
    P1 C10 . 1.829(3) ?
    P1 C4 . 1.832(2) ?
    P2 C22 . 1.822(2) ?
    P2 C34 . 1.824(3) ?
    P2 C28 . 1.832(2) ?
    N1 C3 . 1.316(3) ?
    N1 C1 . 1.355(3) ?
    N2 C3 . 1.324(3) ?
    N2 C2 . 1.346(4) ?
    N2 H2 . 0.80(3) ?
    C1 C2 . 1.351(4) ?
    C1 H1A . 0.9300 ?
    C2 H2A . 0.9300 ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.364(4) ?
    C4 C9 . 1.375(4) ?
    C5 C6 . 1.392(5) ?
    C5 H5A . 0.9300 ?
    C6 C7 . 1.351(5) ?
    C6 H6A . 0.9300 ?
    C7 C8 . 1.349(5) ?
    C7 H7A . 0.9300 ?
    C8 C9 . 1.380(4) ?
    C8 H8A . 0.9300 ?
    C9 H9A . 0.9300 ?
    C10 C15 . 1.375(3) ?
    C10 C11 . 1.385(4) ?
    C11 C12 . 1.379(4) ?
    C11 H11A . 0.9300 ?
    C12 C13 . 1.365(5) ?
    C12 H12A . 0.9300 ?
    C13 C14 . 1.361(5) ?
    C13 H13A . 0.9300 ?
    C14 C15 . 1.392(4) ?
    C14 H14A . 0.9300 ?
    C15 H15A . 0.9300 ?
    C16 C17 . 1.381(3) ?
    C16 C21 . 1.388(3) ?
    C17 C18 . 1.382(4) ?
    C17 H17A . 0.9300 ?
    C18 C19 . 1.359(4) ?
    C18 H18A . 0.9300 ?
    C19 C20 . 1.362(4) ?
    C19 H19A . 0.9300 ?
    C20 C21 . 1.390(4) ?
    C20 H20A . 0.9300 ?
    C21 H21A . 0.9300 ?
    C22 C23 . 1.376(3) ?
    C22 C27 . 1.395(3) ?
    C23 C24 . 1.379(3) ?
    C23 H23A . 0.9300 ?
    C24 C25 . 1.365(4) ?
    C24 H24A . 0.9300 ?
    C25 C26 . 1.371(4) ?
    C25 H25A . 0.9300 ?
    C26 C27 . 1.394(4) ?
    C26 H26A . 0.9300 ?
    C27 H27A . 0.9300 ?
    C28 C33 . 1.389(3) ?
    C28 C29 . 1.390(3) ?
    C29 C30 . 1.383(4) ?
    C29 H29A . 0.9300 ?
    C30 C31 . 1.363(4) ?
    C30 H30A . 0.9300 ?
    C31 C32 . 1.373(5) ?
    C31 H31A . 0.9300 ?
    C32 C33 . 1.383(4) ?
    C32 H32A . 0.9300 ?
    C33 H33A . 0.9300 ?
    C34 C35 . 1.390(4) ?
    C34 C39 . 1.394(4) ?
    C35 C36 . 1.394(5) ?
    C35 H35A . 0.9300 ?
    C36 C37 . 1.374(7) ?
    C36 H36A . 0.9300 ?
    C37 C38 . 1.363(6) ?
    C37 H37A . 0.9300 ?
    C38 C39 . 1.370(4) ?
    C38 H38A . 0.9300 ?
    C39 H39A . 0.9300 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 Cu1 P2 . . 105.54(6) ?
    N1 Cu1 P1 . . 106.78(6) ?
    P2 Cu1 P1 . . 123.54(2) ?
    N1 Cu1 Cl1 . . 100.77(6) ?
    P2 Cu1 Cl1 . . 109.34(3) ?
    P1 Cu1 Cl1 . . 108.45(3) ?
    C16 P1 C10 . . 103.49(10) ?
    C16 P1 C4 . . 103.02(11) ?
    C10 P1 C4 . . 101.45(10) ?
    C16 P1 Cu1 . . 119.39(8) ?
    C10 P1 Cu1 . . 114.03(8) ?
    C4 P1 Cu1 . . 113.32(8) ?
    C22 P2 C34 . . 103.23(11) ?
    C22 P2 C28 . . 101.52(10) ?
    C34 P2 C28 . . 104.71(12) ?
    C22 P2 Cu1 . . 118.53(8) ?
    C34 P2 Cu1 . . 111.89(7) ?
    C28 P2 Cu1 . . 115.29(8) ?
    C3 N1 C1 . . 104.9(2) ?
    C3 N1 Cu1 . . 128.80(18) ?
    C1 N1 Cu1 . . 126.30(17) ?
    C3 N2 C2 . . 107.4(2) ?
    C3 N2 H2 . . 125(2) ?
    C2 N2 H2 . . 128(2) ?
    C2 C1 N1 . . 109.9(3) ?
    C2 C1 H1A . . 125.1 ?
    N1 C1 H1A . . 125.1 ?
    N2 C2 C1 . . 106.1(3) ?
    N2 C2 H2A . . 127.0 ?
    C1 C2 H2A . . 127.0 ?
    N1 C3 N2 . . 111.7(3) ?
    N1 C3 H3A . . 124.1 ?
    N2 C3 H3A . . 124.1 ?
    C5 C4 C9 . . 117.8(2) ?
    C5 C4 P1 . . 118.6(2) ?
    C9 C4 P1 . . 123.61(19) ?
    C4 C5 C6 . . 120.1(3) ?
    C4 C5 H5A . . 120.0 ?
    C6 C5 H5A . . 120.0 ?
    C7 C6 C5 . . 121.3(3) ?
    C7 C6 H6A . . 119.4 ?
    C5 C6 H6A . . 119.4 ?
    C8 C7 C6 . . 119.0(3) ?
    C8 C7 H7A . . 120.5 ?
    C6 C7 H7A . . 120.5 ?
    C7 C8 C9 . . 120.5(3) ?
    C7 C8 H8A . . 119.8 ?
    C9 C8 H8A . . 119.8 ?
    C4 C9 C8 . . 121.3(3) ?
    C4 C9 H9A . . 119.4 ?
    C8 C9 H9A . . 119.4 ?
    C15 C10 C11 . . 118.0(3) ?
    C15 C10 P1 . . 124.9(2) ?
    C11 C10 P1 . . 117.12(19) ?
    C12 C11 C10 . . 121.6(3) ?
    C12 C11 H11A . . 119.2 ?
    C10 C11 H11A . . 119.2 ?
    C13 C12 C11 . . 119.6(3) ?
    C13 C12 H12A . . 120.2 ?
    C11 C12 H12A . . 120.2 ?
    C14 C13 C12 . . 119.9(3) ?
    C14 C13 H13A . . 120.1 ?
    C12 C13 H13A . . 120.1 ?
    C13 C14 C15 . . 120.9(3) ?
    C13 C14 H14A . . 119.6 ?
    C15 C14 H14A . . 119.6 ?
    C10 C15 C14 . . 120.1(3) ?
    C10 C15 H15A . . 120.0 ?
    C14 C15 H15A . . 120.0 ?
    C17 C16 C21 . . 117.7(2) ?
    C17 C16 P1 . . 123.99(17) ?
    C21 C16 P1 . . 118.29(18) ?
    C16 C17 C18 . . 121.0(3) ?
    C16 C17 H17A . . 119.5 ?
    C18 C17 H17A . . 119.5 ?
    C19 C18 C17 . . 120.6(3) ?
    C19 C18 H18A . . 119.7 ?
    C17 C18 H18A . . 119.7 ?
    C18 C19 C20 . . 119.8(3) ?
    C18 C19 H19A . . 120.1 ?
    C20 C19 H19A . . 120.1 ?
    C19 C20 C21 . . 120.2(3) ?
    C19 C20 H20A . . 119.9 ?
    C21 C20 H20A . . 119.9 ?
    C16 C21 C20 . . 120.8(2) ?
    C16 C21 H21A . . 119.6 ?
    C20 C21 H21A . . 119.6 ?
    C23 C22 C27 . . 118.7(2) ?
    C23 C22 P2 . . 116.89(17) ?
    C27 C22 P2 . . 124.39(18) ?
    C22 C23 C24 . . 121.4(2) ?
    C22 C23 H23A . . 119.3 ?
    C24 C23 H23A . . 119.3 ?
    C25 C24 C23 . . 119.9(3) ?
    C25 C24 H24A . . 120.1 ?
    C23 C24 H24A . . 120.1 ?
    C24 C25 C26 . . 120.2(2) ?
    C24 C25 H25A . . 119.9 ?
    C26 C25 H25A . . 119.9 ?
    C25 C26 C27 . . 120.5(3) ?
    C25 C26 H26A . . 119.8 ?
    C27 C26 H26A . . 119.8 ?
    C26 C27 C22 . . 119.5(3) ?
    C26 C27 H27A . . 120.3 ?
    C22 C27 H27A . . 120.3 ?
    C33 C28 C29 . . 118.5(2) ?
    C33 C28 P2 . . 118.78(18) ?
    C29 C28 P2 . . 122.68(19) ?
    C30 C29 C28 . . 120.4(3) ?
    C30 C29 H29A . . 119.8 ?
    C28 C29 H29A . . 119.8 ?
    C31 C30 C29 . . 120.6(3) ?
    C31 C30 H30A . . 119.7 ?
    C29 C30 H30A . . 119.7 ?
    C30 C31 C32 . . 119.7(3) ?
    C30 C31 H31A . . 120.1 ?
    C32 C31 H31A . . 120.1 ?
    C31 C32 C33 . . 120.6(3) ?
    C31 C32 H32A . . 119.7 ?
    C33 C32 H32A . . 119.7 ?
    C32 C33 C28 . . 120.2(3) ?
    C32 C33 H33A . . 119.9 ?
    C28 C33 H33A . . 119.9 ?
    C35 C34 C39 . . 118.6(3) ?
    C35 C34 P2 . . 123.2(2) ?
    C39 C34 P2 . . 118.1(2) ?
    C34 C35 C36 . . 118.8(4) ?
    C34 C35 H35A . . 120.6 ?
    C36 C35 H35A . . 120.6 ?
    C37 C36 C35 . . 120.9(4) ?
    C37 C36 H36A . . 119.5 ?
    C35 C36 H36A . . 119.5 ?
    C38 C37 C36 . . 120.5(4) ?
    C38 C37 H37A . . 119.7 ?
    C36 C37 H37A . . 119.7 ?
    C37 C38 C39 . . 119.2(4) ?
    C37 C38 H38A . . 120.4 ?
    C39 C38 H38A . . 120.4 ?
    C38 C39 C34 . . 121.9(3) ?
    C38 C39 H39A . . 119.0 ?
    C34 C39 H39A . . 119.0 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N1 Cu1 P1 C16 . . . . 171.86(10) ?
    P2 Cu1 P1 C16 . . . . -65.76(9) ?
    Cl1 Cu1 P1 C16 . . . . 64.03(9) ?
    N1 Cu1 P1 C10 . . . . -65.17(10) ?
    P2 Cu1 P1 C10 . . . . 57.21(8) ?
    Cl1 Cu1 P1 C10 . . . . -173.00(8) ?
    N1 Cu1 P1 C4 . . . . 50.22(11) ?
    P2 Cu1 P1 C4 . . . . 172.60(9) ?
    Cl1 Cu1 P1 C4 . . . . -57.61(9) ?
    N1 Cu1 P2 C22 . . . . 175.02(10) ?
    P1 Cu1 P2 C22 . . . . 52.08(9) ?
    Cl1 Cu1 P2 C22 . . . . -77.34(9) ?
    N1 Cu1 P2 C34 . . . . 55.07(11) ?
    P1 Cu1 P2 C34 . . . . -67.87(10) ?
    Cl1 Cu1 P2 C34 . . . . 162.71(10) ?
    N1 Cu1 P2 C28 . . . . -64.44(11) ?
    P1 Cu1 P2 C28 . . . . 172.63(8) ?
    Cl1 Cu1 P2 C28 . . . . 43.21(9) ?
    P2 Cu1 N1 C3 . . . . -41.3(2) ?
    P1 Cu1 N1 C3 . . . . 91.7(2) ?
    Cl1 Cu1 N1 C3 . . . . -155.1(2) ?
    P2 Cu1 N1 C1 . . . . 140.4(2) ?
    P1 Cu1 N1 C1 . . . . -86.6(2) ?
    Cl1 Cu1 N1 C1 . . . . 26.6(2) ?
    C3 N1 C1 C2 . . . . -1.3(4) ?
    Cu1 N1 C1 C2 . . . . 177.4(2) ?
    C3 N2 C2 C1 . . . . -0.3(4) ?
    N1 C1 C2 N2 . . . . 1.0(4) ?
    C1 N1 C3 N2 . . . . 1.1(3) ?
    Cu1 N1 C3 N2 . . . . -177.48(18) ?
    C2 N2 C3 N1 . . . . -0.6(4) ?
    C16 P1 C4 C5 . . . . -91.1(3) ?
    C10 P1 C4 C5 . . . . 162.0(3) ?
    Cu1 P1 C4 C5 . . . . 39.4(3) ?
    C16 P1 C4 C9 . . . . 89.2(3) ?
    C10 P1 C4 C9 . . . . -17.7(3) ?
    Cu1 P1 C4 C9 . . . . -140.3(2) ?
    C9 C4 C5 C6 . . . . -3.6(7) ?
    P1 C4 C5 C6 . . . . 176.7(4) ?
    C4 C5 C6 C7 . . . . 3.1(9) ?
    C5 C6 C7 C8 . . . . -0.5(9) ?
    C6 C7 C8 C9 . . . . -1.5(7) ?
    C5 C4 C9 C8 . . . . 1.6(5) ?
    P1 C4 C9 C8 . . . . -178.7(3) ?
    C7 C8 C9 C4 . . . . 1.0(6) ?
    C16 P1 C10 C15 . . . . 0.5(3) ?
    C4 P1 C10 C15 . . . . 107.1(2) ?
    Cu1 P1 C10 C15 . . . . -130.7(2) ?
    C16 P1 C10 C11 . . . . -178.6(2) ?
    C4 P1 C10 C11 . . . . -72.0(2) ?
    Cu1 P1 C10 C11 . . . . 50.2(2) ?
    C15 C10 C11 C12 . . . . -2.3(4) ?
    P1 C10 C11 C12 . . . . 176.9(2) ?
    C10 C11 C12 C13 . . . . 1.5(5) ?
    C11 C12 C13 C14 . . . . 0.0(5) ?
    C12 C13 C14 C15 . . . . -0.5(6) ?
    C11 C10 C15 C14 . . . . 1.7(4) ?
    P1 C10 C15 C14 . . . . -177.4(3) ?
    C13 C14 C15 C10 . . . . -0.4(6) ?
    C10 P1 C16 C17 . . . . 97.1(3) ?
    C4 P1 C16 C17 . . . . -8.2(3) ?
    Cu1 P1 C16 C17 . . . . -134.9(2) ?
    C10 P1 C16 C21 . . . . -85.7(2) ?
    C4 P1 C16 C21 . . . . 168.98(19) ?
    Cu1 P1 C16 C21 . . . . 42.3(2) ?
    C21 C16 C17 C18 . . . . -0.9(5) ?
    P1 C16 C17 C18 . . . . 176.3(3) ?
    C16 C17 C18 C19 . . . . 0.8(6) ?
    C17 C18 C19 C20 . . . . -0.5(5) ?
    C18 C19 C20 C21 . . . . 0.3(5) ?
    C17 C16 C21 C20 . . . . 0.7(4) ?
    P1 C16 C21 C20 . . . . -176.7(2) ?
    C19 C20 C21 C16 . . . . -0.4(4) ?
    C34 P2 C22 C23 . . . . 161.39(19) ?
    C28 P2 C22 C23 . . . . -90.3(2) ?
    Cu1 P2 C22 C23 . . . . 37.1(2) ?
    C34 P2 C22 C27 . . . . -21.6(2) ?
    C28 P2 C22 C27 . . . . 86.7(2) ?
    Cu1 P2 C22 C27 . . . . -145.94(19) ?
    C27 C22 C23 C24 . . . . 0.5(4) ?
    P2 C22 C23 C24 . . . . 177.6(2) ?
    C22 C23 C24 C25 . . . . -0.1(4) ?
    C23 C24 C25 C26 . . . . -0.4(5) ?
    C24 C25 C26 C27 . . . . 0.6(5) ?
    C25 C26 C27 C22 . . . . -0.3(4) ?
    C23 C22 C27 C26 . . . . -0.3(4) ?
    P2 C22 C27 C26 . . . . -177.2(2) ?
    C22 P2 C28 C33 . . . . 144.4(2) ?
    C34 P2 C28 C33 . . . . -108.5(2) ?
    Cu1 P2 C28 C33 . . . . 14.9(2) ?
    C22 P2 C28 C29 . . . . -32.6(2) ?
    C34 P2 C28 C29 . . . . 74.6(2) ?
    Cu1 P2 C28 C29 . . . . -162.0(2) ?
    C33 C28 C29 C30 . . . . 2.0(4) ?
    P2 C28 C29 C30 . . . . 178.9(2) ?
    C28 C29 C30 C31 . . . . -0.9(5) ?
    C29 C30 C31 C32 . . . . -0.5(5) ?
    C30 C31 C32 C33 . . . . 0.9(5) ?
    C31 C32 C33 C28 . . . . 0.2(5) ?
    C29 C28 C33 C32 . . . . -1.6(4) ?
    P2 C28 C33 C32 . . . . -178.7(2) ?
    C22 P2 C34 C35 . . . . 121.6(2) ?
    C28 P2 C34 C35 . . . . 15.7(3) ?
    Cu1 P2 C34 C35 . . . . -109.8(2) ?
    C22 P2 C34 C39 . . . . -62.6(2) ?
    C28 P2 C34 C39 . . . . -168.5(2) ?
    Cu1 P2 C34 C39 . . . . 66.0(2) ?
    C39 C34 C35 C36 . . . . 2.3(5) ?
    P2 C34 C35 C36 . . . . 178.0(3) ?
    C34 C35 C36 C37 . . . . 0.0(6) ?
    C35 C36 C37 C38 . . . . -1.9(7) ?
    C36 C37 C38 C39 . . . . 1.5(6) ?
    C37 C38 C39 C34 . . . . 0.8(5) ?
    C35 C34 C39 C38 . . . . -2.7(4) ?
    P2 C34 C39 C38 . . . . -178.7(2) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N2 H2 Cl1 2_646 0.80(4) 2.34(4) 3.127(3) 171(3) y
    C5 H5A Cl1 . 0.93 2.78 3.663(4) 160 y