#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/12/2211247.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211247
loop_
_publ_author_name
'Venkatraman, Ramaiyer'
'Sitole, Lungile'
'Wilson, Montica R.'
'Fronczek, Frank R.'
_publ_section_title
;(1-Cyclopentano-4-ethyl-3-thiosemicarbazone)iodobis(triphenylphosphino)copper(I)
 acetonitrile disolvate
;
_journal_coeditor_code           YM2025
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2992
_journal_page_last               m2994
_journal_paper_doi               10.1107/S1600536806040232
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu I (C8 H15 N3 S) (C18 H15 P)2], 2C2 H3 N'
_chemical_formula_moiety         'C44 H45 Cu I N3 P2 S, 2C2 H3 N'
_chemical_formula_sum            'C48 H51 Cu I N5 P2 S'
_chemical_formula_weight         982.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9386(10)
_cell_length_b                   13.2986(15)
_cell_length_c                   34.655(4)
_cell_measurement_reflns_used    7217
_cell_measurement_temperature    115
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.5
_cell_volume                     4580.3(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor 1997) and Scalepack'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      115
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            33871
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL Scalepack; Otwinowski & Minor 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.59
_refine_ls_abs_structure_details 'Flack (1983), 5940 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.015(8)
_refine_ls_extinction_coef       0.00061(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         13660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0227P)²+3.9323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.065
_refine_ls_wR_factor_ref         0.068
_reflns_number_gt                12568
_reflns_number_total             13660
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ym2025.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21 21 21    '
_cod_database_code               2211247
_cod_database_fobs_code          2211247
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
I I1 0.131038(14) 0.523718(12) 0.394175(4) 0.02299(4) Uani d . 1
Cu Cu1 0.38538(3) 0.56997(2) 0.378920(8) 0.01806(6) Uani d . 1
S S1 0.53118(6) 0.50410(4) 0.426005(18) 0.02225(12) Uani d . 1
P P1 0.44800(6) 0.49368(4) 0.322548(17) 0.01827(11) Uani d . 1
P P2 0.41481(6) 0.73950(4) 0.388189(17) 0.01752(11) Uani d . 1
N N1 0.3753(2) 0.23801(15) 0.44765(6) 0.0252(4) Uani d . 1
N N2 0.3844(2) 0.34059(15) 0.44033(6) 0.0231(4) Uani d . 1
H H2N 0.314(3) 0.375(2) 0.4329(9) 0.028 Uiso d . 1
N N3 0.6115(2) 0.32017(16) 0.44643(7) 0.0251(4) Uani d . 1
H H3N 0.593(3) 0.258(2) 0.4497(9) 0.030 Uiso d . 1
C C1 0.2428(3) 0.0863(2) 0.45356(9) 0.0304(6) Uani d . 1
H H1A 0.2490 0.0691 0.4813 0.036 Uiso calc R 1
H H1B 0.3118 0.0479 0.4391 0.036 Uiso calc R 1
C C2 0.1016(3) 0.0656(2) 0.43780(10) 0.0356(6) Uani d . 1
H H2A 0.1043 0.0541 0.4096 0.043 Uiso calc R 1
H H2B 0.0616 0.0059 0.4504 0.043 Uiso calc R 1
C C3 0.0222(3) 0.1594(2) 0.44729(10) 0.0345(6) Uani d . 1
H H3A -0.0083 0.1587 0.4745 0.041 Uiso calc R 1
H H3B -0.0571 0.1660 0.4302 0.041 Uiso calc R 1
C C4 0.1230(3) 0.24545(17) 0.44026(8) 0.0266(5) Uani d . 1
H H4A 0.1159 0.2709 0.4135 0.032 Uiso calc R 1
H H4B 0.1069 0.3018 0.4584 0.032 Uiso calc R 1
C C5 0.2591(3) 0.1986(2) 0.44727(8) 0.0247(5) Uani d . 1
C C6 0.5091(2) 0.38010(19) 0.43771(7) 0.0218(5) Uani d . 1
C C7 0.7533(3) 0.3473(2) 0.44193(8) 0.0266(5) Uani d . 1
H H7A 0.8083 0.3074 0.4602 0.032 Uiso calc R 1
H H7B 0.7654 0.4193 0.4483 0.032 Uiso calc R 1
C C8 0.8015(3) 0.3283(2) 0.40118(9) 0.0355(6) Uani d . 1
H H8A 0.7929 0.2566 0.3952 0.053 Uiso calc R 1
H H8B 0.8960 0.3485 0.3989 0.053 Uiso calc R 1
H H8C 0.7468 0.3675 0.3831 0.053 Uiso calc R 1
C C9 0.6010(2) 0.54939(17) 0.30239(6) 0.0188(4) Uani d . 1
C C10 0.5984(3) 0.60618(19) 0.26847(7) 0.0237(5) Uani d . 1
H H10 0.5194 0.6073 0.2531 0.028 Uiso calc R 1
C C11 0.7112(3) 0.6614(2) 0.25702(8) 0.0291(5) Uani d . 1
H H11 0.7082 0.7001 0.2340 0.035 Uiso calc R 1
C C12 0.8269(3) 0.6598(2) 0.27909(8) 0.0292(6) Uani d . 1
H H12 0.9026 0.6986 0.2716 0.035 Uiso calc R 1
C C13 0.8328(3) 0.6012(2) 0.31238(8) 0.0290(6) Uani d . 1
H H13 0.9135 0.5979 0.3270 0.035 Uiso calc R 1
C C14 0.7195(2) 0.54764(19) 0.32406(8) 0.0252(5) Uani d . 1
H H14 0.7229 0.5092 0.3472 0.030 Uiso calc R 1
C C15 0.3371(2) 0.48823(18) 0.28023(6) 0.0206(4) Uani d . 1
C C16 0.3690(3) 0.42599(19) 0.24898(7) 0.0267(5) Uani d . 1
H H16 0.4471 0.3849 0.2501 0.032 Uiso calc R 1
C C17 0.2875(3) 0.4236(2) 0.21641(8) 0.0288(5) Uani d . 1
H H17 0.3096 0.3809 0.1954 0.035 Uiso calc R 1
C C18 0.1741(3) 0.4838(2) 0.21474(8) 0.0302(5) Uani d . 1
H H18 0.1191 0.4831 0.1923 0.036 Uiso calc R 1
C C19 0.1406(3) 0.5448(2) 0.24549(7) 0.0325(6) Uani d . 1
H H19 0.0619 0.5853 0.2443 0.039 Uiso calc R 1
C C20 0.2220(3) 0.5473(2) 0.27846(8) 0.0268(5) Uani d . 1
H H20 0.1986 0.5894 0.2996 0.032 Uiso calc R 1
C C21 0.4841(2) 0.35956(18) 0.32848(7) 0.0211(5) Uani d . 1
C C22 0.3825(3) 0.30163(18) 0.34539(7) 0.0268(5) Uani d . 1
H H22 0.3033 0.3333 0.3548 0.032 Uiso calc R 1
C C23 0.3970(3) 0.1974(2) 0.34852(8) 0.0340(6) Uani d . 1
H H23 0.3277 0.1584 0.3600 0.041 Uiso calc R 1
C C24 0.5123(3) 0.1512(2) 0.33490(8) 0.0343(6) Uani d . 1
H H24 0.5212 0.0801 0.3364 0.041 Uiso calc R 1
C C25 0.6150(3) 0.2082(2) 0.31903(8) 0.0337(6) Uani d . 1
H H25 0.6951 0.1766 0.3103 0.040 Uiso calc R 1
C C26 0.6006(3) 0.3122(2) 0.31585(8) 0.0271(5) Uani d . 1
H H26 0.6713 0.3510 0.3049 0.033 Uiso calc R 1
C C27 0.3308(2) 0.81491(18) 0.35109(7) 0.0210(5) Uani d . 1
C C28 0.3384(3) 0.7797(2) 0.31352(8) 0.0333(6) Uani d . 1
H H28 0.3864 0.7195 0.3082 0.040 Uiso calc R 1
C C29 0.2769(4) 0.8311(3) 0.28358(9) 0.0409(7) Uani d . 1
H H29 0.2823 0.8056 0.2580 0.049 Uiso calc R 1
C C30 0.2074(3) 0.9195(2) 0.29068(9) 0.0333(6) Uani d . 1
H H30 0.1660 0.9550 0.2701 0.040 Uiso calc R 1
C C31 0.1990(3) 0.9555(2) 0.32805(9) 0.0337(6) Uani d . 1
H H31 0.1516 1.0160 0.3332 0.040 Uiso calc R 1
C C32 0.2598(3) 0.9033(2) 0.35810(8) 0.0294(6) Uani d . 1
H H32 0.2528 0.9282 0.3837 0.035 Uiso calc R 1
C C33 0.5840(2) 0.79416(18) 0.38887(7) 0.0204(4) Uani d . 1
C C34 0.6952(2) 0.7308(2) 0.39128(8) 0.0266(5) Uani d . 1
H H34 0.6825 0.6600 0.3924 0.032 Uiso calc R 1
C C35 0.8256(3) 0.7705(2) 0.39206(9) 0.0345(6) Uani d . 1
H H35 0.9009 0.7268 0.3940 0.041 Uiso calc R 1
C C36 0.8448(3) 0.8733(2) 0.39008(8) 0.0337(6) Uani d . 1
H H36 0.9334 0.9002 0.3900 0.040 Uiso calc R 1
C C37 0.7346(3) 0.9374(2) 0.38818(8) 0.0303(6) Uani d . 1
H H37 0.7480 1.0081 0.3873 0.036 Uiso calc R 1
C C38 0.6052(3) 0.89845(18) 0.38761(7) 0.0259(5) Uani d . 1
H H38 0.5303 0.9427 0.3864 0.031 Uiso calc R 1
C C39 0.3435(3) 0.78572(17) 0.43348(7) 0.0223(5) Uani d . 1
C C40 0.2040(3) 0.7821(2) 0.43847(8) 0.0279(5) Uani d . 1
H H40 0.1484 0.7588 0.4180 0.033 Uiso calc R 1
C C41 0.1461(3) 0.8121(2) 0.47299(9) 0.0379(7) Uani d . 1
H H41 0.0511 0.8102 0.4760 0.046 Uiso calc R 1
C C42 0.2264(4) 0.8449(2) 0.50314(9) 0.0407(8) Uani d . 1
H H42 0.1867 0.8654 0.5268 0.049 Uiso calc R 1
C C43 0.3648(4) 0.8479(2) 0.49860(8) 0.0373(7) Uani d . 1
H H43 0.4201 0.8702 0.5193 0.045 Uiso calc R 1
C C44 0.4235(3) 0.8183(2) 0.46385(7) 0.0277(5) Uani d . 1
H H44 0.5185 0.8205 0.4609 0.033 Uiso calc R 1
N N4 0.6736(3) 0.1065(2) 0.47134(9) 0.0432(7) Uani d . 1
C C45 0.7155(3) 0.0326(2) 0.48230(8) 0.0293(5) Uani d . 1
C C46 0.7698(3) -0.0620(2) 0.49641(9) 0.0339(6) Uani d . 1
H H46A 0.7785 -0.1094 0.4749 0.051 Uiso calc R 1
H H46B 0.7091 -0.0902 0.5159 0.051 Uiso calc R 1
H H46C 0.8584 -0.0503 0.5079 0.051 Uiso calc R 1
N N5 -0.0053(3) 0.6705(2) 0.16212(10) 0.0532(8) Uani d . 1
C C47 -0.0110(3) 0.7467(2) 0.17706(9) 0.0361(6) Uani d . 1
C C48 -0.0177(4) 0.8437(3) 0.19581(10) 0.0454(8) Uani d . 1
H H48A -0.0981 0.8467 0.2122 0.068 Uiso calc R 1
H H48B -0.0223 0.8968 0.1762 0.068 Uiso calc R 1
H H48C 0.0627 0.8534 0.2118 0.068 Uiso calc R 1
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_publ_flag
P1 Cu1 P2 121.35(2) y
P1 Cu1 S1 105.05(2) y
P2 Cu1 S1 100.97(2) y
P1 Cu1 I1 109.046(18) y
P2 Cu1 I1 108.722(18) y
S1 Cu1 I1 111.239(19) y
C6 S1 Cu1 116.37(9) y
C9 P1 C21 105.92(11) ?
C9 P1 C15 102.11(10) ?
C21 P1 C15 99.73(11) ?
C9 P1 Cu1 111.87(8) ?
C21 P1 Cu1 112.93(8) ?
C15 P1 Cu1 122.43(8) ?
C39 P2 C27 103.99(11) ?
C39 P2 C33 102.20(11) ?
C27 P2 C33 102.13(11) ?
C39 P2 Cu1 113.63(8) ?
C27 P2 Cu1 112.42(8) ?
C33 P2 Cu1 120.55(8) ?
C5 N1 N2 117.6(2) y
C6 N2 N1 117.0(2) y
C6 N2 H2N 121(2) ?
N1 N2 H2N 121(2) ?
C6 N3 C7 124.5(2) y
C6 N3 H3N 116(2) ?
C7 N3 H3N 118(2) ?
C5 C1 C2 102.9(2) ?
C5 C1 H1A 111.2 ?
C2 C1 H1A 111.2 ?
C5 C1 H1B 111.2 ?
C2 C1 H1B 111.2 ?
H1A C1 H1B 109.1 ?
C3 C2 C1 104.6(2) ?
C3 C2 H2A 110.8 ?
C1 C2 H2A 110.8 ?
C3 C2 H2B 110.8 ?
C1 C2 H2B 110.8 ?
H2A C2 H2B 108.9 ?
C2 C3 C4 103.8(2) ?
C2 C3 H3A 111.0 ?
C4 C3 H3A 111.0 ?
C2 C3 H3B 111.0 ?
C4 C3 H3B 111.0 ?
H3A C3 H3B 109.0 ?
C5 C4 C3 104.5(2) ?
C5 C4 H4A 110.8 ?
C3 C4 H4A 110.8 ?
C5 C4 H4B 110.8 ?
C3 C4 H4B 110.8 ?
H4A C4 H4B 108.9 ?
N1 C5 C4 130.3(2) ?
N1 C5 C1 120.2(2) ?
C4 C5 C1 109.5(2) ?
N3 C6 N2 117.1(2) ?
N3 C6 S1 122.25(19) ?
N2 C6 S1 120.58(18) ?
N3 C7 C8 111.3(2) ?
N3 C7 H7A 109.4 ?
C8 C7 H7A 109.4 ?
N3 C7 H7B 109.4 ?
C8 C7 H7B 109.4 ?
H7A C7 H7B 108.0 ?
C7 C8 H8A 109.5 ?
C7 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
C7 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
C10 C9 C14 118.5(2) ?
C10 C9 P1 121.66(18) ?
C14 C9 P1 119.25(18) ?
C11 C10 C9 120.6(2) ?
C11 C10 H10 119.7 ?
C9 C10 H10 119.7 ?
C12 C11 C10 120.1(3) ?
C12 C11 H11 119.9 ?
C10 C11 H11 119.9 ?
C11 C12 C13 120.2(2) ?
C11 C12 H12 119.9 ?
C13 C12 H12 119.9 ?
C14 C13 C12 119.5(2) ?
C14 C13 H13 120.2 ?
C12 C13 H13 120.2 ?
C13 C14 C9 121.1(2) ?
C13 C14 H14 119.4 ?
C9 C14 H14 119.4 ?
C20 C15 C16 119.2(2) ?
C20 C15 P1 120.48(18) ?
C16 C15 P1 120.36(18) ?
C17 C16 C15 120.7(2) ?
C17 C16 H16 119.7 ?
C15 C16 H16 119.7 ?
C18 C17 C16 119.7(3) ?
C18 C17 H17 120.1 ?
C16 C17 H17 120.1 ?
C19 C18 C17 120.3(2) ?
C19 C18 H18 119.8 ?
C17 C18 H18 119.8 ?
C18 C19 C20 120.3(2) ?
C18 C19 H19 119.9 ?
C20 C19 H19 119.9 ?
C15 C20 C19 119.9(2) ?
C15 C20 H20 120.1 ?
C19 C20 H20 120.1 ?
C26 C21 C22 119.0(2) ?
C26 C21 P1 124.8(2) ?
C22 C21 P1 116.21(19) ?
C23 C22 C21 120.3(3) ?
C23 C22 H22 119.9 ?
C21 C22 H22 119.9 ?
C24 C23 C22 120.0(3) ?
C24 C23 H23 120.0 ?
C22 C23 H23 120.0 ?
C23 C24 C25 120.1(3) ?
C23 C24 H24 119.9 ?
C25 C24 H24 119.9 ?
C24 C25 C26 120.0(3) ?
C24 C25 H25 120.0 ?
C26 C25 H25 120.0 ?
C21 C26 C25 120.7(3) ?
C21 C26 H26 119.7 ?
C25 C26 H26 119.7 ?
C28 C27 C32 118.5(2) ?
C28 C27 P2 116.73(19) ?
C32 C27 P2 124.8(2) ?
C29 C28 C27 120.9(3) ?
C29 C28 H28 119.6 ?
C27 C28 H28 119.6 ?
C28 C29 C30 120.4(3) ?
C28 C29 H29 119.8 ?
C30 C29 H29 119.8 ?
C31 C30 C29 119.3(3) ?
C31 C30 H30 120.3 ?
C29 C30 H30 120.3 ?
C30 C31 C32 120.2(3) ?
C30 C31 H31 119.9 ?
C32 C31 H31 119.9 ?
C31 C32 C27 120.8(3) ?
C31 C32 H32 119.6 ?
C27 C32 H32 119.6 ?
C34 C33 C38 118.8(2) ?
C34 C33 P2 119.28(19) ?
C38 C33 P2 121.95(18) ?
C33 C34 C35 120.5(2) ?
C33 C34 H34 119.8 ?
C35 C34 H34 119.8 ?
C36 C35 C34 120.1(3) ?
C36 C35 H35 120.0 ?
C34 C35 H35 120.0 ?
C35 C36 C37 120.0(2) ?
C35 C36 H36 120.0 ?
C37 C36 H36 120.0 ?
C38 C37 C36 120.2(3) ?
C38 C37 H37 119.9 ?
C36 C37 H37 119.9 ?
C37 C38 C33 120.5(2) ?
C37 C38 H38 119.8 ?
C33 C38 H38 119.8 ?
C44 C39 C40 119.0(2) ?
C44 C39 P2 122.3(2) ?
C40 C39 P2 118.6(2) ?
C41 C40 C39 120.6(3) ?
C41 C40 H40 119.7 ?
C39 C40 H40 119.7 ?
C42 C41 C40 120.1(3) ?
C42 C41 H41 119.9 ?
C40 C41 H41 119.9 ?
C41 C42 C43 119.7(3) ?
C41 C42 H42 120.1 ?
C43 C42 H42 120.1 ?
C42 C43 C44 120.3(3) ?
C42 C43 H43 119.8 ?
C44 C43 H43 119.8 ?
C39 C44 C43 120.2(3) ?
C39 C44 H44 119.9 ?
C43 C44 H44 119.9 ?
N4 C45 C46 179.7(4) ?
C45 C46 H46A 109.5 ?
C45 C46 H46B 109.5 ?
H46A C46 H46B 109.5 ?
C45 C46 H46C 109.5 ?
H46A C46 H46C 109.5 ?
H46B C46 H46C 109.5 ?
N5 C47 C48 179.6(4) ?
C47 C48 H48A 109.5 ?
C47 C48 H48B 109.5 ?
H48A C48 H48B 109.5 ?
C47 C48 H48C 109.5 ?
H48A C48 H48C 109.5 ?
H48B C48 H48C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Cu1 2.6547(4) y
Cu1 P1 2.2876(7) y
Cu1 P2 2.2959(7) y
Cu1 S1 2.3516(7) y
S1 C6 1.712(3) y
P1 C9 1.830(2) ?
P1 C21 1.831(2) ?
P1 C15 1.836(2) ?
P2 C39 1.829(2) ?
P2 C27 1.832(2) ?
P2 C33 1.832(2) ?
N1 C5 1.268(3) y
N1 N2 1.390(3) y
N2 C6 1.349(3) y
N2 H2N 0.87(3) ?
N3 C6 1.328(3) y
N3 C7 1.463(3) y
N3 H3N 0.86(3) ?
C1 C5 1.517(4) ?
C1 C2 1.531(4) ?
C1 H1A 0.9900 ?
C1 H1B 0.9900 ?
C2 C3 1.513(4) ?
C2 H2A 0.9900 ?
C2 H2B 0.9900 ?
C3 C4 1.540(4) ?
C3 H3A 0.9900 ?
C3 H3B 0.9900 ?
C4 C5 1.509(4) ?
C4 H4A 0.9900 ?
C4 H4B 0.9900 ?
C7 C8 1.512(4) ?
C7 H7A 0.9900 ?
C7 H7B 0.9900 ?
C8 H8A 0.9800 ?
C8 H8B 0.9800 ?
C8 H8C 0.9800 ?
C9 C10 1.397(3) ?
C9 C14 1.398(3) ?
C10 C11 1.397(4) ?
C10 H10 0.9500 ?
C11 C12 1.382(4) ?
C11 H11 0.9500 ?
C12 C13 1.393(4) ?
C12 H12 0.9500 ?
C13 C14 1.393(4) ?
C13 H13 0.9500 ?
C14 H14 0.9500 ?
C15 C20 1.389(3) ?
C15 C16 1.399(3) ?
C16 C17 1.389(4) ?
C16 H16 0.9500 ?
C17 C18 1.383(4) ?
C17 H17 0.9500 ?
C18 C19 1.381(4) ?
C18 H18 0.9500 ?
C19 C20 1.401(4) ?
C19 H19 0.9500 ?
C20 H20 0.9500 ?
C21 C26 1.389(3) ?
C21 C22 1.399(4) ?
C22 C23 1.397(4) ?
C22 H22 0.9500 ?
C23 C24 1.384(4) ?
C23 H23 0.9500 ?
C24 C25 1.385(4) ?
C24 H24 0.9500 ?
C25 C26 1.394(4) ?
C25 H25 0.9500 ?
C26 H26 0.9500 ?
C27 C28 1.386(4) ?
C27 C32 1.392(4) ?
C28 C29 1.385(4) ?
C28 H28 0.9500 ?
C29 C30 1.385(4) ?
C29 H29 0.9500 ?
C30 C31 1.383(4) ?
C30 H30 0.9500 ?
C31 C32 1.390(4) ?
C31 H31 0.9500 ?
C32 H32 0.9500 ?
C33 C34 1.392(3) ?
C33 C38 1.404(3) ?
C34 C35 1.400(3) ?
C34 H34 0.9500 ?
C35 C36 1.382(4) ?
C35 H35 0.9500 ?
C36 C37 1.389(4) ?
C36 H36 0.9500 ?
C37 C38 1.387(4) ?
C37 H37 0.9500 ?
C38 H38 0.9500 ?
C39 C44 1.388(4) ?
C39 C40 1.398(4) ?
C40 C41 1.387(4) ?
C40 H40 0.9500 ?
C41 C42 1.385(5) ?
C41 H41 0.9500 ?
C42 C43 1.386(5) ?
C42 H42 0.9500 ?
C43 C44 1.394(4) ?
C43 H43 0.9500 ?
C44 H44 0.9500 ?
N4 C45 1.133(4) ?
C45 C46 1.454(4) ?
C46 H46A 0.9800 ?
C46 H46B 0.9800 ?
C46 H46C 0.9800 ?
N5 C47 1.139(4) ?
C47 C48 1.446(5) ?
C48 H48A 0.9800 ?
C48 H48B 0.9800 ?
C48 H48C 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2N I1 0.87(3) 3.00(3) 3.851(2) 164(3)
N3 H3N N4 0.86(3) 2.29(3) 3.033(3) 145(3)
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_publ_flag
P1 Cu1 S1 C6 -69.34(10) ?
P2 Cu1 S1 C6 163.72(10) ?
I1 Cu1 S1 C6 48.50(10) ?
P2 Cu1 P1 C9 35.67(9) ?
S1 Cu1 P1 C9 -77.56(8) ?
I1 Cu1 P1 C9 163.12(8) ?
P2 Cu1 P1 C21 155.05(9) ?
S1 Cu1 P1 C21 41.82(9) ?
I1 Cu1 P1 C21 -77.50(9) ?
P2 Cu1 P1 C15 -85.86(10) ?
S1 Cu1 P1 C15 160.91(9) ?
I1 Cu1 P1 C15 41.59(9) ?
P1 Cu1 P2 C39 174.68(9) ?
S1 Cu1 P2 C39 -69.99(9) ?
I1 Cu1 P2 C39 47.09(9) ?
P1 Cu1 P2 C27 56.91(9) ?
S1 Cu1 P2 C27 172.24(9) ?
I1 Cu1 P2 C27 -70.67(9) ?
P1 Cu1 P2 C33 -63.58(9) ?
S1 Cu1 P2 C33 51.75(9) ?
I1 Cu1 P2 C33 168.83(9) ?
C5 N1 N2 C6 -174.8(2) ?
C5 C1 C2 C3 -34.1(3) ?
C1 C2 C3 C4 38.6(3) ?
C2 C3 C4 C5 -27.6(3) ?
N2 N1 C5 C4 -0.5(4) ?
N2 N1 C5 C1 177.7(2) ?
C3 C4 C5 N1 -175.1(3) ?
C3 C4 C5 C1 6.4(3) ?
C2 C1 C5 N1 -161.8(3) ?
C2 C1 C5 C4 16.8(3) ?
C7 N3 C6 N2 174.3(2) ?
C7 N3 C6 S1 -9.0(4) ?
N1 N2 C6 N3 -7.1(3) y
N1 N2 C6 S1 176.19(17) ?
Cu1 S1 C6 N3 144.53(19) ?
Cu1 S1 C6 N2 -38.9(2) ?
C6 N3 C7 C8 -84.4(3) ?
C21 P1 C9 C10 125.9(2) ?
C15 P1 C9 C10 22.0(2) ?
Cu1 P1 C9 C10 -110.62(19) ?
C21 P1 C9 C14 -63.4(2) ?
C15 P1 C9 C14 -167.32(19) ?
Cu1 P1 C9 C14 60.1(2) ?
C14 C9 C10 C11 -1.3(4) ?
P1 C9 C10 C11 169.5(2) ?
C9 C10 C11 C12 0.4(4) ?
C10 C11 C12 C13 1.5(4) ?
C11 C12 C13 C14 -2.6(4) ?
C12 C13 C14 C9 1.7(4) ?
C10 C9 C14 C13 0.2(4) ?
P1 C9 C14 C13 -170.8(2) ?
C9 P1 C15 C20 -113.2(2) ?
C21 P1 C15 C20 138.1(2) ?
Cu1 P1 C15 C20 12.8(2) ?
C9 P1 C15 C16 65.5(2) ?
C21 P1 C15 C16 -43.3(2) ?
Cu1 P1 C15 C16 -168.53(17) ?
C20 C15 C16 C17 0.5(4) ?
P1 C15 C16 C17 -178.2(2) ?
C15 C16 C17 C18 0.3(4) ?
C16 C17 C18 C19 -1.0(4) ?
C17 C18 C19 C20 0.8(4) ?
C16 C15 C20 C19 -0.7(4) ?
P1 C15 C20 C19 178.0(2) ?
C18 C19 C20 C15 0.0(4) ?
C9 P1 C21 C26 -6.1(2) ?
C15 P1 C21 C26 99.6(2) ?
Cu1 P1 C21 C26 -128.9(2) ?
C9 P1 C21 C22 177.09(19) ?
C15 P1 C21 C22 -77.2(2) ?
Cu1 P1 C21 C22 54.3(2) ?
C26 C21 C22 C23 -1.7(4) ?
P1 C21 C22 C23 175.3(2) ?
C21 C22 C23 C24 0.1(4) ?
C22 C23 C24 C25 1.6(4) ?
C23 C24 C25 C26 -1.7(4) ?
C22 C21 C26 C25 1.6(4) ?
P1 C21 C26 C25 -175.1(2) ?
C24 C25 C26 C21 0.0(4) ?
C39 P2 C27 C28 -163.8(2) ?
C33 P2 C27 C28 90.1(2) ?
Cu1 P2 C27 C28 -40.5(2) ?
C39 P2 C27 C32 15.4(3) ?
C33 P2 C27 C32 -90.6(2) ?
Cu1 P2 C27 C32 138.8(2) ?
C32 C27 C28 C29 0.0(4) ?
P2 C27 C28 C29 179.4(3) ?
C27 C28 C29 C30 0.6(5) ?
C28 C29 C30 C31 -0.6(5) ?
C29 C30 C31 C32 0.0(5) ?
C30 C31 C32 C27 0.6(5) ?
C28 C27 C32 C31 -0.6(4) ?
P2 C27 C32 C31 -179.9(2) ?
C39 P2 C33 C34 114.7(2) ?
C27 P2 C33 C34 -137.9(2) ?
Cu1 P2 C33 C34 -12.4(2) ?
C39 P2 C33 C38 -64.3(2) ?
C27 P2 C33 C38 43.1(2) ?
Cu1 P2 C33 C38 168.53(17) ?
C38 C33 C34 C35 -0.6(4) ?
P2 C33 C34 C35 -179.7(2) ?
C33 C34 C35 C36 -0.6(4) ?
C34 C35 C36 C37 1.5(5) ?
C35 C36 C37 C38 -1.1(4) ?
C36 C37 C38 C33 -0.1(4) ?
C34 C33 C38 C37 1.0(4) ?
P2 C33 C38 C37 179.98(19) ?
C27 P2 C39 C44 -126.9(2) ?
C33 P2 C39 C44 -20.9(2) ?
Cu1 P2 C39 C44 110.5(2) ?
C27 P2 C39 C40 57.2(2) ?
C33 P2 C39 C40 163.2(2) ?
Cu1 P2 C39 C40 -65.4(2) ?
C44 C39 C40 C41 1.1(4) ?
P2 C39 C40 C41 177.1(2) ?
C39 C40 C41 C42 -0.8(4) ?
C40 C41 C42 C43 0.2(4) ?
C41 C42 C43 C44 0.2(4) ?
C40 C39 C44 C43 -0.7(4) ?
P2 C39 C44 C43 -176.6(2) ?
C42 C43 C44 C39 0.0(4) ?
