##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, 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. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_audit_creation_method     SHELXL97
_journal_date_recd_electronic     2008-04-11
_journal_date_accepted     2008-06-17
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2008
_journal_volume     64
_journal_issue      8
_journal_page_first     m280
_journal_page_last     m282
_journal_paper_category     FM
_journal_coeditor_code     EM3015
_publ_contact_author_name     'Dr Wen-Na Zhao'
_publ_contact_author_address
;
Key Laboratory for Molecular Design and Nutrition Engineering
Ningbo Institute of Technology
Zhejiang University
Ningbo
Zhejiang 315100
People's Republic of China
;
_publ_contact_author_email     wnzhao@nit.net.cn
_publ_contact_author_fax     '?'
_publ_contact_author_phone     '?'
_publ_section_title
;
A novel tetranuclear copper(I) thiolate complex with
bis(diphenylphosphino)amine
;
loop_
    _publ_author_name
    _publ_author_address
    'Wen-Na Zhao'
;
Key Laboratory for Molecular Design and Nutrition Engineering
Ningbo Institute of Technology
Zhejiang University
Ningbo
Zhejiang 315100
People's Republic of China
;
    'Lei Han'
;
Faculty of Materials Science and Chemical Engineering
Ningbo University
Ningbo
Zhejiang 315211
People's Republic of China
;
    'Cheng-Cai Luo'
;
Key Laboratory for Molecular Design and Nutrition Engineering
Ningbo Institute of Technology
Zhejiang University
Ningbo
Zhejiang 315100
People's Republic of China
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
cyclo-bis[μ₂-bis(diphenylphosphino)amine]di-μ₃-sulfanido-di-μ₂-
sulfanido-tetracopper(I) methanol disolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C48 H46 Cu4 N2 P4 S4 , 2C H4 O'
_chemical_formula_sum     'C50 H54 Cu4 N2 O2 P4 S4'
_chemical_formula_iupac     '[Cu4 (S H)4 (C24 H21 N P2)2] , 2C H4 O'
_chemical_formula_weight     1221.23
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_space_group_name_Hall     '-P 2ac 2ab'
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'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    '-x-1/2, y-1/2, z'
    'x, -y-1/2, z-1/2'
_cell_length_a     17.0144(8)
_cell_length_b     18.2738(9)
_cell_length_c     17.1713(9)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     5338.9(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3911
_cell_measurement_theta_min     2.02
_cell_measurement_theta_max     25.07
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.24
_exptl_crystal_size_min     0.24
_exptl_crystal_density_diffrn     1.519
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2496
_exptl_absorpt_coefficient_mu     1.888
_exptl_absorpt_correction_type     empirical
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2001)'
_exptl_absorpt_correction_T_min     0.586
_exptl_absorpt_correction_T_max     0.636
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Siemens SMART CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     15623
_diffrn_reflns_av_R_equivalents     0.0713
_diffrn_reflns_av_sigmaI/netI     0.0629
_diffrn_reflns_theta_min     2.02
_diffrn_reflns_theta_max     25.07
_diffrn_reflns_theta_full     25.07
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -20
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -21
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     4726
_reflns_number_gt     2983
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1480
_refine_ls_R_factor_gt     0.0864
_refine_ls_wR_factor_gt     0.1495
_refine_ls_wR_factor_ref     0.1742
_refine_ls_goodness_of_fit_ref     1.209
_refine_ls_restrained_S_all     1.209
_refine_ls_number_reflns     4726
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
      'calc w = 1/[σ²(Fo²)+(0.0261P)²+28.2604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.764
_refine_diff_density_min     -0.991
_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'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P' 0.1023 0.0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         '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'
_computing_data_collection     'SMART (Siemens, 1994)'
_computing_cell_refinement     'SMART (Siemens, 1994)'
_computing_data_reduction     'SMART (Siemens, 1994)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
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_disorder_assembly
    _atom_site_disorder_group
    Cu Cu1 0.49263(6) 0.39757(7) 0.48675(8) 0.0788(4) Uani d . 1 . .
    Cu Cu2 0.62310(7) 0.49213(6) 0.51180(8) 0.0748(4) Uani d . 1 . .
    S S1 0.51610(12) 0.47084(11) 0.59688(12) 0.0492(5) Uani d . 1 . .
    S S2 0.62503(12) 0.38210(11) 0.44708(14) 0.0546(6) Uani d . 1 . .
    P P1 0.40520(12) 0.31447(12) 0.45799(13) 0.0509(6) Uani d . 1 . .
    P P2 0.28274(12) 0.42741(11) 0.48215(13) 0.0493(5) Uani d . 1 . .
    O O1 0.1912(5) 0.2333(4) 0.4333(5) 0.102(3) Uani d . 1 . .
    H H1 0.1759 0.2089 0.4704 0.154 Uiso calc R 1 . .
    N N1 0.3114(3) 0.3424(3) 0.4609(4) 0.0557(18) Uani d . 1 . .
    H H1A 0.2755 0.3107 0.4506 0.067 Uiso calc R 1 . .
    C C1 0.1637(8) 0.2039(8) 0.3665(8) 0.150(6) Uani d . 1 . .
    H H1B 0.1078 0.2108 0.3638 0.225 Uiso calc R 1 . .
    H H1C 0.1754 0.1525 0.3654 0.225 Uiso calc R 1 . .
    H H1D 0.1882 0.2275 0.3229 0.225 Uiso calc R 1 . .
    C C11 0.4190(5) 0.2752(4) 0.3617(5) 0.052(2) Uani d . 1 . .
    C C12 0.4734(6) 0.3038(6) 0.3121(6) 0.074(3) Uani d . 1 . .
    H H12A 0.5014 0.3450 0.3276 0.089 Uiso calc R 1 . .
    C C13 0.4886(8) 0.2743(7) 0.2404(7) 0.095(4) Uani d . 1 . .
    H H13A 0.5271 0.2944 0.2084 0.114 Uiso calc R 1 . .
    C C14 0.4467(8) 0.2157(7) 0.2169(6) 0.094(4) Uani d . 1 . .
    H H14A 0.4562 0.1956 0.1681 0.113 Uiso calc R 1 . .
    C C15 0.3916(8) 0.1859(6) 0.2631(6) 0.095(4) Uani d . 1 . .
    H H15A 0.3629 0.1457 0.2459 0.114 Uiso calc R 1 . .
    C C16 0.3773(6) 0.2153(5) 0.3368(6) 0.078(3) Uani d . 1 . .
    H H16A 0.3396 0.1943 0.3690 0.094 Uiso calc R 1 . .
    C C21 0.4054(4) 0.2323(4) 0.5183(5) 0.051(2) Uani d . 1 . .
    C C22 0.4731(6) 0.1904(6) 0.5186(6) 0.076(3) Uani d . 1 . .
    H H22A 0.5164 0.2055 0.4897 0.091 Uiso calc R 1 . .
    C C23 0.4773(7) 0.1267(7) 0.5610(7) 0.094(4) Uani d . 1 . .
    H H23A 0.5232 0.0991 0.5609 0.113 Uiso calc R 1 . .
    C C24 0.4140(8) 0.1044(6) 0.6030(7) 0.095(4) Uani d . 1 . .
    H H24A 0.4166 0.0611 0.6314 0.114 Uiso calc R 1 . .
    C C25 0.3470(7) 0.1447(6) 0.6040(6) 0.083(3) Uani d . 1 . .
    H H25A 0.3040 0.1292 0.6331 0.100 Uiso calc R 1 . .
    C C26 0.3428(5) 0.2088(5) 0.5615(6) 0.072(3) Uani d . 1 . .
    H H26A 0.2968 0.2363 0.5623 0.087 Uiso calc R 1 . .
    C C31 0.2102(5) 0.4458(4) 0.4070(5) 0.052(2) Uani d . 1 . .
    C C32 0.2072(5) 0.4078(5) 0.3375(5) 0.065(2) Uani d . 1 . .
    H H32A 0.2427 0.3701 0.3284 0.078 Uiso calc R 1 . .
    C C33 0.1516(7) 0.4252(7) 0.2806(6) 0.087(3) Uani d . 1 . .
    H H33A 0.1500 0.3993 0.2340 0.104 Uiso calc R 1 . .
    C C34 0.0994(7) 0.4809(7) 0.2941(7) 0.094(4) Uani d . 1 . .
    H H34A 0.0622 0.4930 0.2565 0.113 Uiso calc R 1 . .
    C C35 0.1020(7) 0.5187(6) 0.3625(7) 0.089(3) Uani d . 1 . .
    H H35A 0.0659 0.5560 0.3716 0.107 Uiso calc R 1 . .
    C C36 0.1571(6) 0.5026(5) 0.4180(6) 0.075(3) Uani d . 1 . .
    H H36A 0.1590 0.5299 0.4637 0.090 Uiso calc R 1 . .
    C C41 0.2233(4) 0.4189(4) 0.5699(4) 0.047(2) Uani d . 1 . .
    C C42 0.2427(6) 0.4568(5) 0.6357(5) 0.066(2) Uani d . 1 . .
    H H42A 0.2870 0.4867 0.6355 0.079 Uiso calc R 1 . .
    C C43 0.1975(6) 0.4514(6) 0.7027(5) 0.081(3) Uani d . 1 . .
    H H43A 0.2116 0.4778 0.7468 0.097 Uiso calc R 1 . .
    C C44 0.1328(6) 0.4079(6) 0.7044(6) 0.075(3) Uani d . 1 . .
    H H44A 0.1021 0.4048 0.7491 0.090 Uiso calc R 1 . .
    C C45 0.1133(5) 0.3686(6) 0.6388(6) 0.083(3) Uani d . 1 . .
    H H45A 0.0696 0.3380 0.6394 0.099 Uiso calc R 1 . .
    C C46 0.1577(5) 0.3742(6) 0.5726(5) 0.075(3) Uani d . 1 . .
    H H46A 0.1436 0.3476 0.5286 0.090 Uiso calc R 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 P1 . 2.182(2) N
    Cu1 S1 . 2.351(2) N
    Cu1 S2 . 2.370(2) N
    Cu1 S1 5_666 2.805(2) N
    Cu1 Cu2 5_666 2.8179(18) N
    Cu1 Cu2 . 2.8456(15) N
    Cu2 P2 5_666 2.177(2) N
    Cu2 S2 . 2.298(2) N
    Cu2 S1 . 2.366(2) N
    P1 N1 . 1.675(6) ?
    P1 C11 . 1.818(8) ?
    P1 C21 . 1.825(9) ?
    P2 N1 . 1.669(7) ?
    P2 C31 . 1.818(9) ?
    P2 C41 . 1.821(8) ?
    O1 C1 . 1.353(13) ?
    O1 H1 . 0.8200 ?
    N1 H1A . 0.8600 ?
    C1 H1B . 0.9600 ?
    C1 H1C . 0.9600 ?
    C1 H1D . 0.9600 ?
    C11 C12 . 1.362(12) ?
    C11 C16 . 1.373(11) ?
    C12 C13 . 1.368(14) ?
    C12 H12A . 0.9300 ?
    C13 C14 . 1.347(15) ?
    C13 H13A . 0.9300 ?
    C14 C15 . 1.343(15) ?
    C14 H14A . 0.9300 ?
    C15 C16 . 1.397(14) ?
    C15 H15A . 0.9300 ?
    C16 H16A . 0.9300 ?
    C21 C26 . 1.367(11) ?
    C21 C22 . 1.385(12) ?
    C22 C23 . 1.376(13) ?
    C22 H22A . 0.9300 ?
    C23 C24 . 1.360(15) ?
    C23 H23A . 0.9300 ?
    C24 C25 . 1.357(14) ?
    C24 H24A . 0.9300 ?
    C25 C26 . 1.380(13) ?
    C25 H25A . 0.9300 ?
    C26 H26A . 0.9300 ?
    C31 C32 . 1.382(11) ?
    C31 C36 . 1.389(12) ?
    C32 C33 . 1.397(13) ?
    C32 H32A . 0.9300 ?
    C33 C34 . 1.371(15) ?
    C33 H33A . 0.9300 ?
    C34 C35 . 1.366(15) ?
    C34 H34A . 0.9300 ?
    C35 C36 . 1.367(13) ?
    C35 H35A . 0.9300 ?
    C36 H36A . 0.9300 ?
    C41 C42 . 1.364(11) ?
    C41 C46 . 1.385(11) ?
    C42 C43 . 1.389(12) ?
    C42 H42A . 0.9300 ?
    C43 C44 . 1.358(13) ?
    C43 H43A . 0.9300 ?
    C44 C45 . 1.377(13) ?
    C44 H44A . 0.9300 ?
    C45 C46 . 1.368(12) ?
    C45 H45A . 0.9300 ?
    C46 H46A . 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
    P1 Cu1 S1 . . 133.94(10) y
    P1 Cu1 S2 . . 119.99(9) y
    S1 Cu1 S2 . . 97.92(8) y
    P1 Cu1 S1 . 5_666 116.40(9) y
    S1 Cu1 S1 . 5_666 86.14(8) y
    S2 Cu1 S1 . 5_666 90.32(8) y
    P1 Cu1 Cu2 . 5_666 91.34(7) N
    S1 Cu1 Cu2 . 5_666 72.80(7) N
    S2 Cu1 Cu2 . 5_666 138.77(8) N
    S1 Cu1 Cu2 5_666 5_666 49.78(5) N
    P1 Cu1 Cu2 . . 171.27(8) N
    S1 Cu1 Cu2 . . 53.14(6) N
    S2 Cu1 Cu2 . . 51.29(6) N
    S1 Cu1 Cu2 5_666 . 66.31(6) N
    Cu2 Cu1 Cu2 5_666 . 96.28(5) y
    P2 Cu2 S2 5_666 . 127.12(9) y
    P2 Cu2 S1 5_666 . 130.38(9) y
    S2 Cu2 S1 . . 99.54(8) y
    P2 Cu2 Cu1 5_666 5_666 91.76(7) N
    S2 Cu2 Cu1 . 5_666 129.81(8) N
    S1 Cu2 Cu1 . 5_666 64.82(6) N
    P2 Cu2 Cu1 5_666 . 172.45(9) N
    S2 Cu2 Cu1 . . 53.60(6) N
    S1 Cu2 Cu1 . . 52.66(6) N
    Cu1 Cu2 Cu1 5_666 . 83.72(5) N
    Cu1 S1 Cu2 . . 74.20(7) y
    Cu1 S1 Cu1 . 5_666 93.86(8) y
    Cu2 S1 Cu1 . 5_666 65.40(6) y
    Cu2 S2 Cu1 . . 75.11(7) y
    N1 P1 C11 . . 105.7(4) ?
    N1 P1 C21 . . 103.6(4) ?
    C11 P1 C21 . . 101.0(4) ?
    N1 P1 Cu1 . . 115.5(2) ?
    C11 P1 Cu1 . . 113.1(3) ?
    C21 P1 Cu1 . . 116.3(3) ?
    N1 P2 C31 . . 102.5(4) ?
    N1 P2 C41 . . 105.3(4) ?
    C31 P2 C41 . . 103.1(4) ?
    N1 P2 Cu2 . 5_666 115.1(2) ?
    C31 P2 Cu2 . 5_666 114.1(3) ?
    C41 P2 Cu2 . 5_666 115.3(3) ?
    C1 O1 H1 . . 109.5 ?
    P2 N1 P1 . . 124.7(4) ?
    P2 N1 H1A . . 117.7 ?
    P1 N1 H1A . . 117.7 ?
    O1 C1 H1B . . 109.5 ?
    O1 C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    O1 C1 H1D . . 109.5 ?
    H1B C1 H1D . . 109.5 ?
    H1C C1 H1D . . 109.5 ?
    C12 C11 C16 . . 117.6(9) ?
    C12 C11 P1 . . 120.4(7) ?
    C16 C11 P1 . . 122.1(7) ?
    C11 C12 C13 . . 122.7(10) ?
    C11 C12 H12A . . 118.6 ?
    C13 C12 H12A . . 118.6 ?
    C14 C13 C12 . . 118.8(12) ?
    C14 C13 H13A . . 120.6 ?
    C12 C13 H13A . . 120.6 ?
    C15 C14 C13 . . 121.1(11) ?
    C15 C14 H14A . . 119.5 ?
    C13 C14 H14A . . 119.5 ?
    C14 C15 C16 . . 120.0(11) ?
    C14 C15 H15A . . 120.0 ?
    C16 C15 H15A . . 120.0 ?
    C11 C16 C15 . . 119.9(10) ?
    C11 C16 H16A . . 120.1 ?
    C15 C16 H16A . . 120.1 ?
    C26 C21 C22 . . 118.2(8) ?
    C26 C21 P1 . . 124.5(7) ?
    C22 C21 P1 . . 117.3(7) ?
    C23 C22 C21 . . 120.8(10) ?
    C23 C22 H22A . . 119.6 ?
    C21 C22 H22A . . 119.6 ?
    C24 C23 C22 . . 119.7(11) ?
    C24 C23 H23A . . 120.1 ?
    C22 C23 H23A . . 120.1 ?
    C25 C24 C23 . . 120.5(11) ?
    C25 C24 H24A . . 119.7 ?
    C23 C24 H24A . . 119.7 ?
    C24 C25 C26 . . 119.8(11) ?
    C24 C25 H25A . . 120.1 ?
    C26 C25 H25A . . 120.1 ?
    C21 C26 C25 . . 120.9(9) ?
    C21 C26 H26A . . 119.5 ?
    C25 C26 H26A . . 119.5 ?
    C32 C31 C36 . . 118.0(9) ?
    C32 C31 P2 . . 123.1(7) ?
    C36 C31 P2 . . 118.9(7) ?
    C31 C32 C33 . . 121.0(10) ?
    C31 C32 H32A . . 119.5 ?
    C33 C32 H32A . . 119.5 ?
    C34 C33 C32 . . 119.2(11) ?
    C34 C33 H33A . . 120.4 ?
    C32 C33 H33A . . 120.4 ?
    C35 C34 C33 . . 120.1(11) ?
    C35 C34 H34A . . 119.9 ?
    C33 C34 H34A . . 119.9 ?
    C34 C35 C36 . . 120.8(11) ?
    C34 C35 H35A . . 119.6 ?
    C36 C35 H35A . . 119.6 ?
    C35 C36 C31 . . 120.8(10) ?
    C35 C36 H36A . . 119.6 ?
    C31 C36 H36A . . 119.6 ?
    C42 C41 C46 . . 117.9(8) ?
    C42 C41 P2 . . 120.4(6) ?
    C46 C41 P2 . . 121.7(6) ?
    C41 C42 C43 . . 121.0(9) ?
    C41 C42 H42A . . 119.5 ?
    C43 C42 H42A . . 119.5 ?
    C44 C43 C42 . . 120.6(9) ?
    C44 C43 H43A . . 119.7 ?
    C42 C43 H43A . . 119.7 ?
    C43 C44 C45 . . 118.8(9) ?
    C43 C44 H44A . . 120.6 ?
    C45 C44 H44A . . 120.6 ?
    C46 C45 C44 . . 120.6(9) ?
    C46 C45 H45A . . 119.7 ?
    C44 C45 H45A . . 119.7 ?
    C45 C46 C41 . . 121.0(9) ?
    C45 C46 H46A . . 119.5 ?
    C41 C46 H46A . . 119.5 ?
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
    N1 H1A O1 . 0.86 2.04 2.895(9) 176.5
    O1 H1 S2 3_456 0.82 2.35 3.152(7) 166.0
