# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 940837'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2016-12-09 downloaded from the CCDC.
;
_audit_creation_date             2016-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3353 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H24 In N3 S6'
_chemical_formula_sum            'C18 H24 In N3 S6'
_chemical_formula_weight         589.58
_chemical_melting_point          ?
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'
In In -0.7276 1.3100 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.906(5)
_cell_length_b                   13.462(5)
_cell_length_c                   15.476(5)
_cell_angle_alpha                69.790(5)
_cell_angle_beta                 83.070(5)
_cell_angle_gamma                89.517(5)
_cell_volume                     2309.3(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8616
_cell_measurement_temperature    120(2)
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.52
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_T_max  0.8842
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rectagular
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32181
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         1.413
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8236
_reflns_number_total             10325
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         10325
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+2.4684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0827
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
2. Restrained distances
 C25-C26 \\sim C25-C26A
 with sigma of 0.001
 C16A-C17 \\sim C17-C16
 with sigma of 0.02
 C16A-C15 \\sim C16-C15
 with sigma of 0.02
 C3A-C2 \\sim C3-C2
 with sigma of 0.02
 C4-C3A \\sim C4-C3
 with sigma of 0.02
 C30A-C26A \\sim C30-C26
 with sigma of 0.02
 C27-C26 \\sim C27A-C26A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C25, N5, C26, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 C25, N5A, C26A, C27A, C28A, C29A, C30A
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 C15, C17, C16, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C4, C3A, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(N5A)=Sof(H5AA)=Sof(H5AB)=Sof(C26A)=Sof(C27A)=Sof(C28A)=Sof(H28C)=
 Sof(H28D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=1-FVAR(1)
 Sof(N5)=Sof(H5A)=Sof(H5B)=Sof(C26)=Sof(C27)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=FVAR(1)
 Sof(H2AA)=Sof(H2AB)=Sof(H4AA)=Sof(H4AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=1-FVAR(2)
 Sof(H2BC)=Sof(H2BD)=Sof(H4BC)=Sof(H4BD)=Sof(C3)=Sof(H3C)=Sof(H3D)=FVAR(2)
 Sof(H15C)=Sof(H15D)=Sof(H17C)=Sof(H17D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=1-FVAR(3)
 Sof(H15A)=Sof(H15B)=Sof(H17A)=Sof(H17B)=Sof(C16)=Sof(H16A)=Sof(H16B)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2BC,H2BD), C2(H2AA,H2AB), C4(H4BC,H4BD), C4(H4AA,H4AB), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C15(H15A,H15B), C15(H15C,H15D), C17(H17A,H17B),
  C17(H17C,H17D), C3A(H3AA,H3AB), C3(H3C,H3D), C16(H16A,H16B), C16A(H16C,H16D),
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C33(H33A,H33B), C34(H34A,H34B),
  C35(H35A,H35B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C28A(H28C,
 H28D), C29A(H29C,H29D), C30A(H30C,H30D)
5.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N6(H6A,H6B), N5(H5A,H5B),
 N5A(H5AA,H5AB)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
In1 In 0.82804(2) 0.30701(2) 0.91563(2) 0.02695(7) Uani 1 1 d . . . . .
S2 S 0.63850(8) 0.26342(7) 0.87034(6) 0.0292(2) Uani 1 1 d . . . . .
S3 S 0.70583(8) 0.47169(7) 0.87608(7) 0.0310(2) Uani 1 1 d . . . . .
S6 S 0.94568(7) 0.14228(7) 0.91394(6) 0.0287(2) Uani 1 1 d . . . . .
S7 S 0.98006(9) 0.35632(7) 0.77316(7) 0.0366(2) Uani 1 1 d . . . . .
S8 S 0.94748(7) 0.36338(7) 1.01962(7) 0.0315(2) Uani 1 1 d . . . . .
S9 S 0.74254(7) 0.22396(6) 1.09445(6) 0.02303(18) Uani 1 1 d . . . . .
N1 N 0.4868(3) 0.5901(2) 0.8860(2) 0.0300(7) Uani 1 1 d . . . . .
H1A H 0.5608 0.5936 0.8849 0.036 Uiso 1 1 calc R . . . .
H1B H 0.4456 0.6426 0.8916 0.036 Uiso 1 1 calc R . . . .
N2 N 1.1260(3) 0.0101(2) 0.8533(2) 0.0322(7) Uani 1 1 d . . . . .
H2A H 1.0630 0.0092 0.8898 0.039 Uiso 1 1 calc R . . . .
H2B H 1.1608 -0.0493 0.8583 0.039 Uiso 1 1 calc R . . . .
N3 N 0.7135(3) 0.1783(3) 1.3041(2) 0.0423(8) Uani 1 1 d . . . . .
H3A H 0.6890 0.1624 1.2589 0.051 Uiso 1 1 calc R . . . .
H3B H 0.6781 0.1518 1.3609 0.051 Uiso 1 1 calc R . . . .
C1 C 0.4871(3) 0.4147(3) 0.8699(2) 0.0262(7) Uani 1 1 d . . . . .
C2 C 0.3944(3) 0.3430(3) 0.8641(3) 0.0412(10) Uani 1 1 d D U . . .
H2BC H 0.4162 0.3149 0.8135 0.049 Uiso 0.52(3) 1 calc R . P A 4
H2BD H 0.3780 0.2828 0.9233 0.049 Uiso 0.52(3) 1 calc R . P A 4
H2AA H 0.4011 0.2697 0.9071 0.049 Uiso 0.48(3) 1 calc R . P A 3
H2AB H 0.3964 0.3423 0.8002 0.049 Uiso 0.48(3) 1 calc R . P A 3
C4 C 0.3124(3) 0.4996(4) 0.8824(3) 0.0424(10) Uani 1 1 d D U . . .
H4BC H 0.2835 0.5668 0.8423 0.051 Uiso 0.52(3) 1 calc R . P A 4
H4BD H 0.2742 0.4821 0.9465 0.051 Uiso 0.52(3) 1 calc R . P A 4
H4AA H 0.2744 0.5176 0.9353 0.051 Uiso 0.48(3) 1 calc R . P A 3
H4AB H 0.2882 0.5490 0.8243 0.051 Uiso 0.48(3) 1 calc R . P A 3
C5 C 0.4380(3) 0.5066(3) 0.8793(2) 0.0267(8) Uani 1 1 d . . . . .
C6 C 0.5996(3) 0.3890(3) 0.8711(2) 0.0241(7) Uani 1 1 d . . . . .
C7 C 1.0264(3) 0.2296(3) 0.8170(2) 0.0261(7) Uani 1 1 d . . . . .
C8 C 1.1255(3) 0.2003(3) 0.7739(2) 0.0245(7) Uani 1 1 d . . . . .
C9 C 1.2017(3) 0.2788(3) 0.6946(3) 0.0346(9) Uani 1 1 d . . . . .
H9A H 1.2171 0.3435 0.7084 0.042 Uiso 1 1 calc R . . . .
H9B H 1.1672 0.2988 0.6362 0.042 Uiso 1 1 calc R . . . .
C10 C 1.3107(3) 0.2184(3) 0.6879(3) 0.0428(10) Uani 1 1 d . . . . .
H10A H 1.3454 0.2380 0.6226 0.051 Uiso 1 1 calc R . . . .
H10B H 1.3663 0.2342 0.7245 0.051 Uiso 1 1 calc R . . . .
C11 C 1.2740(3) 0.1027(3) 0.7271(3) 0.0344(9) Uani 1 1 d . . . . .
H11A H 1.2582 0.0765 0.6772 0.041 Uiso 1 1 calc R . . . .
H11B H 1.3329 0.0593 0.7611 0.041 Uiso 1 1 calc R . . . .
C12 C 1.1680(3) 0.0995(3) 0.7918(2) 0.0239(7) Uani 1 1 d . . . . .
C13 C 0.8551(3) 0.2899(3) 1.1158(2) 0.0241(7) Uani 1 1 d . . . . .
C14 C 0.8701(3) 0.2911(3) 1.2028(2) 0.0262(7) Uani 1 1 d . . . . .
C15 C 0.9619(3) 0.3560(3) 1.2202(3) 0.0393(9) Uani 1 1 d D U . . .
H15A H 0.9696 0.4279 1.1725 0.047 Uiso 0.61(3) 1 calc R . P B 5
H15B H 1.0355 0.3215 1.2192 0.047 Uiso 0.61(3) 1 calc R . P B 5
H15C H 1.0368 0.3444 1.1904 0.047 Uiso 0.39(3) 1 calc R . P B 6
H15D H 0.9465 0.4325 1.1962 0.047 Uiso 0.39(3) 1 calc R . P B 6
C17 C 0.8432(4) 0.2667(4) 1.3644(3) 0.0456(10) Uani 1 1 d D U . . .
H17A H 0.8834 0.2064 1.4037 0.055 Uiso 0.61(3) 1 calc R . P B 5
H17B H 0.7795 0.2837 1.4037 0.055 Uiso 0.61(3) 1 calc R . P B 5
H17C H 0.7931 0.3166 1.3833 0.055 Uiso 0.39(3) 1 calc R . P B 6
H17D H 0.8486 0.2021 1.4190 0.055 Uiso 0.39(3) 1 calc R . P B 6
C18 C 0.8011(3) 0.2403(3) 1.2871(3) 0.0305(8) Uani 1 1 d . . . . .
C3A C 0.2846(8) 0.3921(9) 0.8931(19) 0.053(4) Uani 0.48(3) 1 d D U P A 3
H3AA H 0.2261 0.3902 0.8532 0.064 Uiso 0.48(3) 1 calc R . P A 3
H3AB H 0.2549 0.3518 0.9584 0.064 Uiso 0.48(3) 1 calc R . P A 3
C3 C 0.2954(9) 0.4097(7) 0.8454(9) 0.034(2) Uani 0.52(3) 1 d D U P A 4
H3C H 0.2249 0.3679 0.8772 0.041 Uiso 0.52(3) 1 calc R . P A 4
H3D H 0.2902 0.4386 0.7779 0.041 Uiso 0.52(3) 1 calc R . P A 4
C16 C 0.9227(11) 0.3615(10) 1.3177(5) 0.045(3) Uani 0.61(3) 1 d D U P B 5
H16A H 0.9880 0.3575 1.3527 0.054 Uiso 0.61(3) 1 calc R . P B 5
H16B H 0.8833 0.4279 1.3127 0.054 Uiso 0.61(3) 1 calc R . P B 5
C16A C 0.9575(13) 0.3168(19) 1.3222(8) 0.049(4) Uani 0.39(3) 1 d D U P B 6
H16C H 0.9718 0.3762 1.3437 0.058 Uiso 0.39(3) 1 calc R . P B 6
H16D H 1.0165 0.2642 1.3416 0.058 Uiso 0.39(3) 1 calc R . P B 6
In2 In 0.37191(2) 0.18389(2) 0.38458(2) 0.02552(7) Uani 1 1 d . . . . .
S11 S 0.27791(10) 0.24147(8) 0.23332(7) 0.0411(3) Uani 1 1 d . . . . .
S12 S 0.44857(7) 0.07870(7) 0.27910(6) 0.02594(18) Uani 1 1 d . . . . .
S14 S 0.20059(9) 0.26549(8) 0.45690(7) 0.0359(2) Uani 1 1 d . . . . .
S15 S 0.22823(8) 0.03779(7) 0.49332(6) 0.02852(19) Uani 1 1 d . . . . .
S17 S 0.49911(8) 0.35118(7) 0.35130(6) 0.0299(2) Uani 1 1 d . . . . .
S18 S 0.51299(7) 0.15235(7) 0.50845(6) 0.02615(18) Uani 1 1 d . . . . .
N4 N 0.1662(3) 0.2135(4) 0.0789(3) 0.0795(17) Uani 1 1 d . . . . .
H4A H 0.1634 0.2446 0.1206 0.095 Uiso 1 1 calc R . . . .
H4B H 0.1165 0.2283 0.0389 0.095 Uiso 1 1 calc R . . . .
N6 N 0.6024(3) 0.2227(2) 0.6584(2) 0.0326(7) Uani 1 1 d . . . . .
H6A H 0.5694 0.1704 0.6480 0.039 Uiso 1 1 calc R . . . .
H6B H 0.6211 0.2136 0.7139 0.039 Uiso 1 1 calc R . . . .
C19 C 0.3499(3) 0.1422(3) 0.2071(2) 0.0226(7) Uani 1 1 d . . . . .
C20 C 0.3300(3) 0.1113(3) 0.1327(2) 0.0256(7) Uani 1 1 d . . . . .
C21 C 0.3948(4) 0.0266(3) 0.1075(3) 0.0460(11) Uani 1 1 d . . . . .
H21A H 0.3729 -0.0446 0.1535 0.055 Uiso 1 1 calc R . . . .
H21B H 0.4775 0.0389 0.1034 0.055 Uiso 1 1 calc R . . . .
C22 C 0.3597(4) 0.0382(3) 0.0115(3) 0.0460(11) Uani 1 1 d . . . . .
H22A H 0.4159 0.0833 -0.0390 0.055 Uiso 1 1 calc R . . . .
H22B H 0.3534 -0.0319 0.0048 0.055 Uiso 1 1 calc R . . . .
C23 C 0.2462(4) 0.0893(4) 0.0087(3) 0.0472(12) Uani 1 1 d . . . . .
H23A H 0.2391 0.1398 -0.0542 0.057 Uiso 1 1 calc R . . . .
H23B H 0.1836 0.0352 0.0272 0.057 Uiso 1 1 calc R . . . .
C24 C 0.2444(3) 0.1453(4) 0.0763(3) 0.0387(10) Uani 1 1 d . . . . .
C25 C 0.1487(3) 0.1377(3) 0.5132(2) 0.0277(8) Uani 1 1 d D U . . .
C31 C 0.5439(3) 0.2873(3) 0.4579(2) 0.0249(7) Uani 1 1 d . . . . .
C32 C 0.6014(3) 0.3459(3) 0.4993(2) 0.0257(7) Uani 1 1 d . . . . .
C33 C 0.6409(3) 0.4604(3) 0.4491(2) 0.0327(8) Uani 1 1 d . . . . .
H33A H 0.5760 0.5078 0.4408 0.039 Uiso 1 1 calc R . . . .
H33B H 0.6832 0.4699 0.3875 0.039 Uiso 1 1 calc R . . . .
C34 C 0.7180(4) 0.4833(3) 0.5128(3) 0.0461(11) Uani 1 1 d . . . . .
H34A H 0.7120 0.5575 0.5105 0.055 Uiso 1 1 calc R . . . .
H34B H 0.7979 0.4705 0.4947 0.055 Uiso 1 1 calc R . . . .
C35 C 0.6745(4) 0.4059(3) 0.6100(3) 0.0376(9) Uani 1 1 d . . . . .
H35A H 0.7373 0.3825 0.6481 0.045 Uiso 1 1 calc R . . . .
H35B H 0.6168 0.4386 0.6423 0.045 Uiso 1 1 calc R . . . .
C36 C 0.6238(3) 0.3151(3) 0.5908(2) 0.0274(8) Uani 1 1 d . . . . .
N5 N -0.0283(5) 0.2758(5) 0.5662(4) 0.0498(17) Uani 0.716(8) 1 d . U P C 1
H5A H 0.0265 0.3115 0.5236 0.060 Uiso 0.716(8) 1 calc R . P C 1
H5B H -0.0827 0.3096 0.5868 0.060 Uiso 0.716(8) 1 calc R . P C 1
C26 C 0.0479(6) 0.1044(7) 0.5759(7) 0.0324(19) Uani 0.716(8) 1 d D U P C 1
C27 C -0.0290(5) 0.1709(7) 0.5992(5) 0.0421(16) Uani 0.716(8) 1 d D U P C 1
C28 C -0.1233(6) 0.1071(8) 0.6691(6) 0.047(2) Uani 0.716(8) 1 d . U P C 1
H28A H -0.1922 0.1062 0.6394 0.056 Uiso 0.716(8) 1 calc R . P C 1
H28B H -0.1416 0.1364 0.7194 0.056 Uiso 0.716(8) 1 calc R . P C 1
C29 C -0.0781(5) -0.0030(7) 0.7064(4) 0.0468(17) Uani 0.716(8) 1 d . U P C 1
H29A H -0.0480 -0.0142 0.7658 0.056 Uiso 0.716(8) 1 calc R . P C 1
H29B H -0.1387 -0.0573 0.7169 0.056 Uiso 0.716(8) 1 calc R . P C 1
C30 C 0.0152(6) -0.0097(6) 0.6333(5) 0.0362(17) Uani 0.716(8) 1 d D U P C 1
H30A H 0.0804 -0.0473 0.6623 0.043 Uiso 0.716(8) 1 calc R . P C 1
H30B H -0.0124 -0.0473 0.5947 0.043 Uiso 0.716(8) 1 calc R . P C 1
N5A N 0.0106(13) -0.0569(11) 0.6381(11) 0.038(4) Uani 0.284(8) 1 d . U P C 2
H5AA H 0.0734 -0.0693 0.6078 0.045 Uiso 0.284(8) 1 calc R . P C 2
H5AB H -0.0344 -0.1100 0.6749 0.045 Uiso 0.284(8) 1 calc R . P C 2
C26A C 0.0469(13) 0.1328(14) 0.5726(15) 0.021(4) Uani 0.284(8) 1 d D U P C 2
C27A C -0.0157(11) 0.0401(11) 0.6285(9) 0.025(3) Uani 0.284(8) 1 d D U P C 2
C28A C -0.1189(15) 0.0608(13) 0.6870(13) 0.024(3) Uani 0.284(8) 1 d . U P C 2
H28C H -0.1040 0.0476 0.7516 0.029 Uiso 0.284(8) 1 calc R . P C 2
H28D H -0.1856 0.0170 0.6877 0.029 Uiso 0.284(8) 1 calc R . P C 2
C29A C -0.1353(11) 0.1799(12) 0.6349(10) 0.029(3) Uani 0.284(8) 1 d . U P C 2
H29C H -0.1928 0.1887 0.5918 0.034 Uiso 0.284(8) 1 calc R . P C 2
H29D H -0.1608 0.2158 0.6794 0.034 Uiso 0.284(8) 1 calc R . P C 2
C30A C -0.0245(12) 0.2252(12) 0.5827(11) 0.022(3) Uani 0.284(8) 1 d D U P C 2
H30C H 0.0139 0.2627 0.6165 0.027 Uiso 0.284(8) 1 calc R . P C 2
H30D H -0.0348 0.2764 0.5207 0.027 Uiso 0.284(8) 1 calc R . P C 2


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 S2 2.5724(13) . ?
In1 S3 2.5748(12) . ?
In1 S6 2.6189(12) . ?
In1 S7 2.5737(11) . ?
In1 S8 2.5695(12) . ?
In1 S9 2.6732(11) . ?
S2 C6 1.752(3) . ?
S3 C6 1.719(4) . ?
S6 C7 1.735(3) . ?
S7 C7 1.717(4) . ?
S8 C13 1.735(3) . ?
S9 C13 1.738(4) . ?
N1 C5 1.310(4) . ?
N2 C12 1.307(4) . ?
N3 C18 1.284(5) . ?
C1 C2 1.503(5) . ?
C1 C5 1.409(5) . ?
C1 C6 1.381(5) . ?
C2 C3A 1.548(11) . ?
C2 C3 1.472(9) . ?
C4 C5 1.493(5) . ?
C4 C3A 1.435(10) . ?
C4 C3 1.531(9) . ?
C7 C8 1.406(4) . ?
C8 C9 1.515(5) . ?
C8 C12 1.392(5) . ?
C9 C10 1.537(5) . ?
C10 C11 1.509(6) . ?
C11 C12 1.504(4) . ?
C13 C14 1.386(5) . ?
C14 C15 1.509(5) . ?
C14 C18 1.407(5) . ?
C15 C16 1.552(9) . ?
C15 C16A 1.477(11) . ?
C17 C18 1.499(5) . ?
C17 C16 1.505(9) . ?
C17 C16A 1.493(12) . ?
In2 S11 2.5879(12) . ?
In2 S12 2.5920(11) . ?
In2 S14 2.6232(12) . ?
In2 S15 2.5888(11) . ?
In2 S17 2.5881(12) . ?
In2 S18 2.6229(12) . ?
S11 C19 1.720(3) . ?
S12 C19 1.730(3) . ?
S14 C25 1.719(4) . ?
S15 C25 1.730(4) . ?
S17 C31 1.723(4) . ?
S18 C31 1.735(3) . ?
N4 C24 1.309(5) . ?
N6 C36 1.322(4) . ?
C19 C20 1.397(5) . ?
C20 C21 1.506(5) . ?
C20 C24 1.394(5) . ?
C21 C22 1.548(5) . ?
C22 C23 1.510(6) . ?
C23 C24 1.483(6) . ?
C25 C26 1.417(5) . ?
C25 C26A 1.418(5) . ?
C31 C32 1.402(5) . ?
C32 C33 1.516(5) . ?
C32 C36 1.390(5) . ?
C33 C34 1.529(5) . ?
C34 C35 1.534(5) . ?
C35 C36 1.501(5) . ?
N5 C27 1.325(10) . ?
C26 C27 1.379(9) . ?
C26 C30 1.511(11) . ?
C27 C28 1.499(10) . ?
C28 C29 1.514(11) . ?
C29 C30 1.512(8) . ?
N5A C27A 1.302(19) . ?
C26A C27A 1.406(15) . ?
C26A C30A 1.542(17) . ?
C27A C28A 1.52(2) . ?
C28A C29A 1.548(19) . ?
C29A C30A 1.477(18) . ?

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
S2 In1 S3 70.10(4) . . ?
S2 In1 S6 101.78(4) . . ?
S2 In1 S7 109.56(4) . . ?
S2 In1 S9 89.31(3) . . ?
S3 In1 S6 165.71(3) . . ?
S3 In1 S9 96.27(3) . . ?
S6 In1 S9 95.34(3) . . ?
S7 In1 S3 101.86(3) . . ?
S7 In1 S6 69.15(3) . . ?
S7 In1 S9 157.31(3) . . ?
S8 In1 S2 152.68(3) . . ?
S8 In1 S3 95.81(4) . . ?
S8 In1 S6 96.17(4) . . ?
S8 In1 S7 95.97(4) . . ?
S8 In1 S9 68.49(4) . . ?
C6 S2 In1 85.42(13) . . ?
C6 S3 In1 86.02(12) . . ?
C7 S6 In1 85.66(12) . . ?
C7 S7 In1 87.47(11) . . ?
C13 S8 In1 89.26(13) . . ?
C13 S9 In1 85.86(12) . . ?
C5 C1 C2 108.4(3) . . ?
C6 C1 C2 124.1(3) . . ?
C6 C1 C5 127.4(3) . . ?
C1 C2 C3A 103.8(5) . . ?
C3 C2 C1 105.3(5) . . ?
C5 C4 C3 102.8(5) . . ?
C3A C4 C5 106.2(5) . . ?
N1 C5 C1 129.3(3) . . ?
N1 C5 C4 120.3(3) . . ?
C1 C5 C4 110.5(3) . . ?
S3 C6 S2 116.8(2) . . ?
C1 C6 S2 119.1(3) . . ?
C1 C6 S3 124.1(3) . . ?
S7 C7 S6 117.22(19) . . ?
C8 C7 S6 122.8(3) . . ?
C8 C7 S7 120.0(3) . . ?
C7 C8 C9 122.8(3) . . ?
C12 C8 C7 128.1(3) . . ?
C12 C8 C9 109.0(3) . . ?
C8 C9 C10 103.8(3) . . ?
C11 C10 C9 105.2(3) . . ?
C12 C11 C10 104.0(3) . . ?
N2 C12 C8 128.2(3) . . ?
N2 C12 C11 121.0(3) . . ?
C8 C12 C11 110.8(3) . . ?
S8 C13 S9 116.4(2) . . ?
C14 C13 S8 119.7(3) . . ?
C14 C13 S9 123.8(3) . . ?
C13 C14 C15 123.8(3) . . ?
C13 C14 C18 127.3(3) . . ?
C18 C14 C15 108.7(3) . . ?
C14 C15 C16 104.9(4) . . ?
C16A C15 C14 103.9(6) . . ?
C18 C17 C16 105.5(4) . . ?
C16A C17 C18 103.0(6) . . ?
N3 C18 C14 129.6(4) . . ?
N3 C18 C17 119.9(3) . . ?
C14 C18 C17 110.5(3) . . ?
C4 C3A C2 107.4(7) . . ?
C2 C3 C4 106.4(5) . . ?
C17 C16 C15 104.4(6) . . ?
C15 C16A C17 108.9(8) . . ?
S11 In2 S12 69.11(4) . . ?
S11 In2 S14 87.24(4) . . ?
S11 In2 S15 100.71(4) . . ?
S11 In2 S17 99.21(4) . . ?
S11 In2 S18 165.06(3) . . ?
S12 In2 S14 149.42(3) . . ?
S12 In2 S18 105.67(4) . . ?
S15 In2 S12 96.08(4) . . ?
S15 In2 S14 68.73(4) . . ?
S15 In2 S18 93.70(4) . . ?
S17 In2 S12 110.41(4) . . ?
S17 In2 S14 91.77(4) . . ?
S17 In2 S15 151.20(3) . . ?
S17 In2 S18 68.94(3) . . ?
S18 In2 S14 101.79(4) . . ?
C19 S11 In2 86.89(12) . . ?
C19 S12 In2 86.55(11) . . ?
C25 S14 In2 86.64(12) . . ?
C25 S15 In2 87.52(12) . . ?
C31 S17 In2 86.47(12) . . ?
C31 S18 In2 85.15(12) . . ?
S11 C19 S12 116.76(19) . . ?
C20 C19 S11 122.8(3) . . ?
C20 C19 S12 120.4(3) . . ?
C19 C20 C21 123.3(3) . . ?
C24 C20 C19 126.9(3) . . ?
C24 C20 C21 109.7(3) . . ?
C20 C21 C22 103.1(3) . . ?
C23 C22 C21 105.5(3) . . ?
C24 C23 C22 104.5(3) . . ?
N4 C24 C20 128.9(4) . . ?
N4 C24 C23 120.1(4) . . ?
C20 C24 C23 111.0(4) . . ?
S14 C25 S15 117.11(19) . . ?
C26 C25 S14 127.0(4) . . ?
C26 C25 S15 115.8(4) . . ?
C26A C25 S14 112.1(7) . . ?
C26A C25 S15 130.7(7) . . ?
S17 C31 S18 117.1(2) . . ?
C32 C31 S17 119.2(3) . . ?
C32 C31 S18 123.7(3) . . ?
C31 C32 C33 122.9(3) . . ?
C36 C32 C31 127.8(3) . . ?
C36 C32 C33 109.1(3) . . ?
C32 C33 C34 104.1(3) . . ?
C33 C34 C35 104.5(3) . . ?
C36 C35 C34 103.3(3) . . ?
N6 C36 C32 129.2(3) . . ?
N6 C36 C35 119.9(3) . . ?
C32 C36 C35 110.8(3) . . ?
C25 C26 C30 124.3(6) . . ?
C27 C26 C25 125.2(7) . . ?
C27 C26 C30 110.2(5) . . ?
N5 C27 C26 128.4(7) . . ?
N5 C27 C28 121.5(6) . . ?
C26 C27 C28 110.0(7) . . ?
C27 C28 C29 104.5(6) . . ?
C30 C29 C28 106.0(6) . . ?
C26 C30 C29 104.4(6) . . ?
C25 C26A C30A 128.3(12) . . ?
C27A C26A C25 125.9(13) . . ?
C27A C26A C30A 105.5(9) . . ?
N5A C27A C26A 126.7(14) . . ?
N5A C27A C28A 119.8(13) . . ?
C26A C27A C28A 113.3(12) . . ?
C27A C28A C29A 101.3(11) . . ?
C30A C29A C28A 106.9(12) . . ?
C29A C30A C26A 107.5(11) . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 954069'
_audit_update_record             
;
2016-10-30 deposited with the CCDC.
2016-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H38 Cu N P2 S2'
_chemical_formula_weight         746.33

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6096(7)
_cell_length_b                   12.9537(8)
_cell_length_c                   14.5386(9)
_cell_angle_alpha                84.106(2)
_cell_angle_beta                 72.903(2)
_cell_angle_gamma                72.028(2)
_cell_volume                     1816.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3256
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      20.60

_exptl_crystal_description       Cubic
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8507
_exptl_absorpt_correction_T_max  0.8779
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20927
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.05
_reflns_number_total             6386
_reflns_number_gt                4587
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0770P)²+0.1091P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6386
_refine_ls_number_parameters     441
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1403
_refine_ls_wR_factor_gt          0.1171
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0834(4) 0.7609(3) 0.6046(3) 0.0372(8) Uani 1 1 d . . .
C2 C 1.1646(4) 0.8185(3) 0.5378(3) 0.0406(9) Uani 1 1 d . . .
C3 C 1.2966(5) 0.8311(4) 0.5502(3) 0.0637(13) Uani 1 1 d . . .
H3A H 1.2821 0.8545 0.6147 0.076 Uiso 1 1 calc R . .
H3B H 1.3701 0.7632 0.5381 0.076 Uiso 1 1 calc R . .
C4 C 1.3309(6) 0.9156(5) 0.4773(4) 0.0876(17) Uani 1 1 d . . .
H4A H 1.3064 0.9846 0.5084 0.105 Uiso 1 1 calc R . .
H4B H 1.4289 0.8946 0.4450 0.105 Uiso 1 1 calc R . .
C5 C 1.2508(5) 0.9254(4) 0.4065(3) 0.0674(13) Uani 1 1 d . . .
H5A H 1.3092 0.8883 0.3474 0.081 Uiso 1 1 calc R . .
H5B H 1.2106 1.0010 0.3916 0.081 Uiso 1 1 calc R . .
C6 C 1.1410(4) 0.8726(3) 0.4557(3) 0.0484(10) Uani 1 1 d . . .
C7 C 0.7975(4) 0.9288(3) 0.8540(3) 0.0389(9) Uani 1 1 d . . .
C8 C 0.9260(4) 0.9245(3) 0.8625(4) 0.0647(13) Uani 1 1 d . . .
H8 H 0.9915 0.8576 0.8631 0.078 Uiso 1 1 calc R . .
C9 C 0.9576(4) 1.0187(4) 0.8701(4) 0.0739(15) Uani 1 1 d . . .
H9 H 1.0423 1.0150 0.8788 0.089 Uiso 1 1 calc R . .
C10 C 0.8635(5) 1.1173(4) 0.8647(3) 0.0653(14) Uani 1 1 d . . .
H10 H 0.8853 1.1806 0.8688 0.078 Uiso 1 1 calc R . .
C11 C 0.7381(5) 1.1239(3) 0.8534(3) 0.0591(12) Uani 1 1 d . . .
H11 H 0.6752 1.1912 0.8488 0.071 Uiso 1 1 calc R . .
C12 C 0.7056(4) 1.0295(3) 0.8490(3) 0.0453(10) Uani 1 1 d . . .
H12 H 0.6194 1.0341 0.8425 0.054 Uiso 1 1 calc R . .
C13 C 0.5881(3) 0.8468(3) 0.8290(3) 0.0359(8) Uani 1 1 d . . .
C14 C 0.5869(4) 0.8709(3) 0.7342(3) 0.0448(9) Uani 1 1 d . . .
H14 H 0.6694 0.8661 0.6869 0.054 Uiso 1 1 calc R . .
C15 C 0.4650(4) 0.9017(3) 0.7090(3) 0.0555(11) Uani 1 1 d . . .
H15 H 0.4656 0.9194 0.6452 0.067 Uiso 1 1 calc R . .
C16 C 0.3426(4) 0.9065(3) 0.7775(3) 0.0550(11) Uani 1 1 d . . .
H16 H 0.2606 0.9255 0.7602 0.066 Uiso 1 1 calc R . .
C17 C 0.3423(4) 0.8830(3) 0.8721(3) 0.0535(11) Uani 1 1 d . . .
H17 H 0.2596 0.8867 0.9189 0.064 Uiso 1 1 calc R . .
C18 C 0.4638(4) 0.8542(3) 0.8976(3) 0.0443(9) Uani 1 1 d . . .
H18 H 0.4623 0.8394 0.9618 0.053 Uiso 1 1 calc R . .
C19 C 0.7071(4) 0.7709(3) 0.9856(3) 0.0402(9) Uani 1 1 d . . .
C20 C 0.6843(4) 0.6710(3) 1.0152(3) 0.0515(10) Uani 1 1 d . . .
H20 H 0.6949 0.6218 0.9693 0.062 Uiso 1 1 calc R . .
C21 C 0.6467(5) 0.6438(4) 1.1107(3) 0.0627(12) Uani 1 1 d . . .
H21 H 0.6291 0.5776 1.1290 0.075 Uiso 1 1 calc R . .
C22 C 0.6346(5) 0.7143(4) 1.1803(3) 0.0662(13) Uani 1 1 d . . .
H22 H 0.6109 0.6955 1.2452 0.079 Uiso 1 1 calc R . .
C23 C 0.6582(5) 0.8123(4) 1.1517(3) 0.0643(12) Uani 1 1 d . . .
H23 H 0.6501 0.8603 1.1978 0.077 Uiso 1 1 calc R . .
C24 C 0.6937(4) 0.8408(3) 1.0561(3) 0.0508(10) Uani 1 1 d . . .
H24 H 0.7089 0.9080 1.0384 0.061 Uiso 1 1 calc R . .
C25 C 0.7488(4) 0.4974(3) 0.7046(3) 0.0379(8) Uani 1 1 d . . .
C26 C 0.6263(4) 0.5813(3) 0.7286(3) 0.0463(10) Uani 1 1 d . . .
H26 H 0.6200 0.6384 0.7653 0.056 Uiso 1 1 calc R . .
C27 C 0.5139(4) 0.5817(3) 0.6991(3) 0.0513(10) Uani 1 1 d . . .
H27 H 0.4332 0.6389 0.7156 0.062 Uiso 1 1 calc R . .
C28 C 0.5210(4) 0.4988(4) 0.6462(3) 0.0581(12) Uani 1 1 d . . .
H28 H 0.4445 0.4980 0.6276 0.070 Uiso 1 1 calc R . .
C29 C 0.6427(5) 0.4152(4) 0.6200(4) 0.0719(14) Uani 1 1 d . . .
H29 H 0.6486 0.3594 0.5820 0.086 Uiso 1 1 calc R . .
C30 C 0.7555(4) 0.4139(3) 0.6496(3) 0.0587(12) Uani 1 1 d . . .
H30 H 0.8361 0.3567 0.6326 0.070 Uiso 1 1 calc R . .
C31 C 0.8512(4) 0.4339(3) 0.8685(3) 0.0376(9) Uani 1 1 d . . .
C32 C 0.9466(4) 0.4124(3) 0.9219(3) 0.0527(11) Uani 1 1 d . . .
H32 H 1.0306 0.4269 0.8950 0.063 Uiso 1 1 calc R . .
C33 C 0.9176(5) 0.3699(4) 1.0143(3) 0.0609(12) Uani 1 1 d . . .
H33 H 0.9833 0.3545 1.0482 0.073 Uiso 1 1 calc R . .
C34 C 0.7950(5) 0.3503(4) 1.0562(3) 0.0584(12) Uani 1 1 d . . .
H34 H 0.7758 0.3231 1.1189 0.070 Uiso 1 1 calc R . .
C35 C 0.6987(4) 0.3710(3) 1.0050(3) 0.0540(11) Uani 1 1 d . . .
H35 H 0.6148 0.3567 1.0330 0.065 Uiso 1 1 calc R . .
C36 C 0.7263(4) 0.4127(3) 0.9125(3) 0.0436(9) Uani 1 1 d . . .
H36 H 0.6602 0.4268 0.8790 0.052 Uiso 1 1 calc R . .
C37 C 1.0416(3) 0.4035(3) 0.6797(3) 0.0378(8) Uani 1 1 d . . .
C38 C 1.0794(4) 0.2935(3) 0.7022(3) 0.0529(11) Uani 1 1 d . . .
H38 H 1.0264 0.2670 0.7568 0.063 Uiso 1 1 calc R . .
C39 C 1.1950(4) 0.2233(4) 0.6442(3) 0.0599(12) Uani 1 1 d . . .
H39 H 1.2190 0.1498 0.6599 0.072 Uiso 1 1 calc R . .
C40 C 1.2741(4) 0.2605(4) 0.5644(3) 0.0616(13) Uani 1 1 d . . .
H40 H 1.3523 0.2129 0.5258 0.074 Uiso 1 1 calc R . .
C41 C 1.2376(5) 0.3688(4) 0.5412(3) 0.0666(13) Uani 1 1 d . . .
H41 H 1.2907 0.3945 0.4861 0.080 Uiso 1 1 calc R . .
C42 C 1.1221(4) 0.4403(3) 0.5992(3) 0.0524(11) Uani 1 1 d . . .
H42 H 1.0991 0.5139 0.5833 0.063 Uiso 1 1 calc R . .
Cu1 Cu 0.90871(4) 0.67024(3) 0.75346(3) 0.03917(16) Uani 1 1 d . . .
H1A H 0.972(5) 0.843(4) 0.453(4) 0.100(18) Uiso 1 1 d . . .
H1B H 1.046(4) 0.921(3) 0.359(2) 0.063(13) Uiso 1 1 d D . .
N1 N 1.0399(4) 0.8790(3) 0.4158(3) 0.0630(10) Uani 1 1 d D . .
P1 P 0.75515(9) 0.80152(7) 0.85621(7) 0.0363(2) Uani 1 1 d . . .
P2 P 0.88921(9) 0.50164(7) 0.75160(7) 0.0364(2) Uani 1 1 d . . .
S1 S 0.93329(10) 0.74905(8) 0.59096(7) 0.0447(3) Uani 1 1 d . . .
S2 S 1.13171(10) 0.69642(9) 0.70292(7) 0.0459(3) Uani 1 1 d . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.414(5) . ?
C1 S2 1.710(4) . ?
C1 S1 1.715(4) . ?
C2 C6 1.370(5) . ?
C2 C3 1.521(5) . ?
C3 C4 1.495(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.489(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.496(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N1 1.340(5) . ?
C7 C12 1.377(5) . ?
C7 C8 1.389(5) . ?
C7 P1 1.833(4) . ?
C8 C9 1.384(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.364(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.382(5) . ?
C13 C14 1.384(5) . ?
C13 P1 1.834(4) . ?
C14 C15 1.377(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.384(5) . ?
C19 C20 1.392(5) . ?
C19 P1 1.834(4) . ?
C20 C21 1.368(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.382(5) . ?
C25 C26 1.391(5) . ?
C25 P2 1.829(4) . ?
C26 C27 1.379(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.356(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.390(5) . ?
C31 C32 1.396(5) . ?
C31 P2 1.825(4) . ?
C32 C33 1.383(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.354(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.370(5) . ?
C37 C38 1.388(5) . ?
C37 P2 1.826(3) . ?
C38 C39 1.379(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.359(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.369(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.388(6) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
Cu1 P2 2.2600(10) . ?
Cu1 P1 2.2713(10) . ?
Cu1 S2 2.3821(10) . ?
Cu1 S1 2.4491(11) . ?
N1 H1A 0.98(5) . ?
N1 H1B 0.944(19) . ?

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
C2 C1 S2 121.5(3) . . ?
C2 C1 S1 122.4(3) . . ?
S2 C1 S1 116.1(2) . . ?
C6 C2 C1 128.4(4) . . ?
C6 C2 C3 108.8(3) . . ?
C1 C2 C3 122.8(4) . . ?
C4 C3 C2 104.6(4) . . ?
C4 C3 H3A 110.8 . . ?
C2 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
C2 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
C5 C4 C3 107.6(4) . . ?
C5 C4 H4A 110.2 . . ?
C3 C4 H4A 110.2 . . ?
C5 C4 H4B 110.2 . . ?
C3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C4 C5 C6 104.5(4) . . ?
C4 C5 H5A 110.9 . . ?
C6 C5 H5A 110.9 . . ?
C4 C5 H5B 110.9 . . ?
C6 C5 H5B 110.9 . . ?
H5A C5 H5B 108.9 . . ?
N1 C6 C2 128.7(4) . . ?
N1 C6 C5 119.8(4) . . ?
C2 C6 C5 111.4(4) . . ?
C12 C7 C8 117.9(3) . . ?
C12 C7 P1 123.3(3) . . ?
C8 C7 P1 118.8(3) . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.2(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C7 C12 C11 121.7(4) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C18 C13 C14 118.3(3) . . ?
C18 C13 P1 123.4(3) . . ?
C14 C13 P1 118.3(3) . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.3(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C24 C19 C20 117.7(4) . . ?
C24 C19 P1 123.9(3) . . ?
C20 C19 P1 118.4(3) . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C30 C25 C26 118.1(4) . . ?
C30 C25 P2 124.0(3) . . ?
C26 C25 P2 117.9(3) . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.5(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
C36 C31 C32 117.4(3) . . ?
C36 C31 P2 123.8(3) . . ?
C32 C31 P2 118.4(3) . . ?
C33 C32 C31 120.7(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 119.4(4) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 121.1(4) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C42 C37 C38 118.4(3) . . ?
C42 C37 P2 118.2(3) . . ?
C38 C37 P2 123.3(3) . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 120.7(4) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 119.4(4) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 120.4(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 120.5(4) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
P2 Cu1 P1 123.67(4) . . ?
P2 Cu1 S2 119.32(4) . . ?
P1 Cu1 S2 111.58(4) . . ?
P2 Cu1 S1 108.89(4) . . ?
P1 Cu1 S1 106.76(4) . . ?
S2 Cu1 S1 73.95(3) . . ?
C6 N1 H1A 115(3) . . ?
C6 N1 H1B 113(3) . . ?
H1A N1 H1B 133(4) . . ?
C7 P1 C19 101.76(17) . . ?
C7 P1 C13 102.70(16) . . ?
C19 P1 C13 102.70(16) . . ?
C7 P1 Cu1 117.02(12) . . ?
C19 P1 Cu1 119.34(12) . . ?
C13 P1 Cu1 111.13(12) . . ?
C31 P2 C37 103.69(16) . . ?
C31 P2 C25 102.33(16) . . ?
C37 P2 C25 104.58(17) . . ?
C31 P2 Cu1 115.90(12) . . ?
C37 P2 Cu1 115.09(12) . . ?
C25 P2 Cu1 113.71(12) . . ?
C1 S1 Cu1 83.30(13) . . ?
C1 S2 Cu1 85.49(12) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.066
