# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1CH2Cl2
_database_code_depnum_ccdc_archive 'CCDC 1866835'
_audit_update_record             
;
2018-11-12 deposited with the CCDC.
2018-12-21 downloaded from the CCDC.
;
_audit_creation_date             2018-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H62 Cu N2 O2 S2, C H2 Cl2'
_chemical_formula_sum            'C55 H64 Cl2 Cu N2 O2 S2'
_chemical_formula_weight         983.64
_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'
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'
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'
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                   13.989(5)
_cell_length_b                   14.305(5)
_cell_length_c                   14.578(5)
_cell_angle_alpha                116.581(5)
_cell_angle_beta                 99.606(5)
_cell_angle_gamma                95.290(5)
_cell_volume                     2525.8(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8767
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.024
_cell_measurement_theta_min      1.992
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0972
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13199
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.992
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5653
_reflns_number_total             8767
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8767
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.008
_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)+(0.0887P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2AA) = Uanis(C39)
Uanis(C38) = Uanis(C0AA)
Uanis(C1AA) = Uanis(C37)
3. Others
 Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=
 Sof(H0AC)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C21(H21A,H21B), C55(H55A,H55B)
4.b Me refined with riding coordinates:
 C2AA(H2AA,H2AB,H2AC), C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C40(H40), C17(H17), C7(H7), C19(H19), C34(H34), C46(H46), C23(H23),
 C43(H43), C44(H44), C16(H16), C18(H18), C27(H27), C45(H45), C24(H24), C54(H54),
  C26(H26), C53(H53), C51(H51), C25(H25), C50(H50), C52(H52)
4.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C31(H31A,H31B,H31C), C12(H12A,H12B,H12C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C6(H6A,
 H6B,H6C), C4(H4A,H4B,H4C), C39(H39A,H39B,H39C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C)
;
_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
Cu Cu 0.75030(4) 0.66652(4) 0.34351(4) 0.02318(18) Uani 1 1 d . . . . .
S2 S 0.87442(8) 0.51705(9) 0.41326(10) 0.0282(3) Uani 1 1 d . . . . .
S1 S 0.65377(9) 0.58522(10) 0.49075(10) 0.0298(3) Uani 1 1 d . . . . .
Cl2 Cl 0.64580(13) 0.92705(16) 0.87871(17) 0.0792(6) Uani 1 1 d . . . . .
Cl1 Cl 0.8185(2) 1.0892(2) 0.9906(2) 0.1556(14) Uani 1 1 d . . . . .
O1 O 0.7762(2) 0.5829(2) 0.2087(2) 0.0282(8) Uani 1 1 d . . . . .
O2 O 0.7190(2) 0.7991(2) 0.4335(2) 0.0249(7) Uani 1 1 d . . . . .
N2 N 0.8814(3) 0.7286(3) 0.4353(3) 0.0223(8) Uani 1 1 d . . . . .
N1 N 0.6234(2) 0.5693(3) 0.2823(3) 0.0211(8) Uani 1 1 d . . . . .
C20 C 0.5439(3) 0.6038(3) 0.4265(4) 0.0257(11) Uani 1 1 d . . . . .
C14 C 0.6149(3) 0.4956(3) 0.1805(3) 0.0203(10) Uani 1 1 d . . . . .
C28 C 0.7919(3) 0.8605(3) 0.5132(4) 0.0247(11) Uani 1 1 d . . . . .
C13 C 0.5332(3) 0.4138(3) 0.1131(4) 0.0234(10) Uani 1 1 d . . . . .
H13 H 0.473934 0.412165 0.133812 0.028 Uiso 1 1 calc R . . . .
C1 C 0.7058(3) 0.5009(3) 0.1473(3) 0.0212(10) Uani 1 1 d . . . . .
C41 C 0.8867(3) 0.8291(3) 0.5116(3) 0.0199(10) Uani 1 1 d . . . . .
C29 C 0.7822(3) 0.9577(3) 0.5985(4) 0.0244(10) Uani 1 1 d . . . . .
C2 C 0.7143(3) 0.4199(3) 0.0478(4) 0.0223(10) Uani 1 1 d . . . . .
C35 C 0.9625(3) 0.9923(4) 0.6717(4) 0.0284(11) Uani 1 1 d . . . . .
C40 C 0.9707(3) 0.8984(4) 0.5909(4) 0.0246(11) Uani 1 1 d . . . . .
H40 H 1.032396 0.879625 0.587835 0.030 Uiso 1 1 calc R . . . .
C17 C 0.3760(3) 0.6320(4) 0.3181(4) 0.0324(12) Uani 1 1 d . . . . .
H17 H 0.319981 0.642438 0.282214 0.039 Uiso 1 1 calc R . . . .
C7 C 0.6323(3) 0.3417(3) -0.0129(4) 0.0239(10) Uani 1 1 d . . . . .
H7 H 0.636638 0.288582 -0.078048 0.029 Uiso 1 1 calc R . . . .
C15 C 0.5381(3) 0.5896(3) 0.3244(4) 0.0233(10) Uani 1 1 d . . . . .
C19 C 0.4636(3) 0.6293(4) 0.4717(4) 0.0299(12) Uani 1 1 d . . . . .
H19 H 0.466116 0.636187 0.538578 0.036 Uiso 1 1 calc R . . . .
C30 C 0.6810(3) 0.9900(4) 0.5994(4) 0.0266(11) Uani 1 1 d . . . . .
C47 C 0.9723(3) 0.5843(4) 0.3906(4) 0.0260(11) Uani 1 1 d . . . . .
C3 C 0.8116(3) 0.4243(4) 0.0138(4) 0.0250(11) Uani 1 1 d . . . . .
C34 C 0.8670(3) 1.0199(4) 0.6730(4) 0.0272(11) Uani 1 1 d . . . . .
H34 H 0.861913 1.084302 0.727840 0.033 Uiso 1 1 calc R . . . .
C49 C 0.7911(3) 0.3071(4) 0.3234(4) 0.0278(11) Uani 1 1 d . . . . .
C5 C 0.8965(3) 0.4261(4) 0.0965(4) 0.0340(12) Uani 1 1 d . . . . .
H5A H 0.901815 0.487665 0.163078 0.051 Uiso 1 1 calc GR . . . .
H5B H 0.957173 0.428832 0.074473 0.051 Uiso 1 1 calc GR . . . .
H5C H 0.883583 0.362948 0.103740 0.051 Uiso 1 1 calc GR . . . .
C9 C 0.4560(3) 0.2438(4) -0.0565(4) 0.0303(12) Uani 1 1 d . . . . .
C36 C 1.0541(3) 1.0656(4) 0.7585(4) 0.0318(12) Uani 1 1 d . . . . .
C22 C 0.7445(3) 0.6756(4) 0.7004(4) 0.0288(11) Uani 1 1 d . . . . .
C8 C 0.5410(3) 0.3370(3) 0.0176(4) 0.0256(11) Uani 1 1 d . . . . .
C46 C 1.0523(3) 0.5405(4) 0.3559(4) 0.0286(11) Uani 1 1 d . . . . .
H46 H 1.057588 0.472465 0.346102 0.034 Uiso 1 1 calc R . . . .
C31 C 0.6041(3) 0.9011(4) 0.5941(4) 0.0342(12) Uani 1 1 d . . . . .
H31A H 0.594612 0.838258 0.527545 0.051 Uiso 1 1 calc GR . . . .
H31B H 0.542441 0.924919 0.601099 0.051 Uiso 1 1 calc GR . . . .
H31C H 0.627547 0.885252 0.650298 0.051 Uiso 1 1 calc GR . . . .
C23 C 0.7575(4) 0.6497(4) 0.7814(4) 0.0357(12) Uani 1 1 d . . . . .
H23 H 0.705135 0.609242 0.787193 0.043 Uiso 1 1 calc R . . . .
C43 C 1.0423(3) 0.7454(4) 0.3909(4) 0.0257(11) Uani 1 1 d . . . . .
H43 H 1.040431 0.815093 0.404192 0.031 Uiso 1 1 calc R . . . .
C44 C 1.1198(3) 0.6985(4) 0.3537(4) 0.0280(11) Uani 1 1 d . . . . .
H44 H 1.169072 0.736019 0.340748 0.034 Uiso 1 1 calc R . . . .
C16 C 0.4537(3) 0.6042(3) 0.2708(4) 0.0271(11) Uani 1 1 d . . . . .
H16 H 0.449632 0.595260 0.202948 0.032 Uiso 1 1 calc R . . . .
C18 C 0.3807(3) 0.6446(4) 0.4187(4) 0.0344(13) Uani 1 1 d . . . . .
H18 H 0.328065 0.663259 0.450265 0.041 Uiso 1 1 calc R . . . .
C27 C 0.8253(4) 0.7331(4) 0.6903(4) 0.0353(12) Uani 1 1 d . . . . .
H27 H 0.818312 0.749719 0.635043 0.042 Uiso 1 1 calc R . . . .
C12 C 0.4883(4) 0.1391(4) -0.0757(4) 0.0422(14) Uani 1 1 d . . . . .
H12A H 0.545394 0.133556 -0.105019 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.435659 0.080890 -0.124159 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.504207 0.136901 -0.010177 0.063 Uiso 1 1 calc GR . . . .
C45 C 1.1234(3) 0.5966(4) 0.3360(4) 0.0306(12) Uani 1 1 d . . . . .
H45 H 1.174922 0.565046 0.310092 0.037 Uiso 1 1 calc R . . . .
C32 C 0.6832(4) 1.0919(4) 0.6998(4) 0.0376(13) Uani 1 1 d . . . . .
H32A H 0.705517 1.082026 0.760284 0.056 Uiso 1 1 calc GR . . . .
H32B H 0.618031 1.108045 0.698743 0.056 Uiso 1 1 calc GR . . . .
H32C H 0.727383 1.149645 0.703589 0.056 Uiso 1 1 calc GR . . . .
C33 C 0.6494(4) 1.0096(4) 0.5046(4) 0.0380(13) Uani 1 1 d . . . . .
H33A H 0.697912 1.064027 0.508415 0.057 Uiso 1 1 calc GR . . . .
H33B H 0.586793 1.032127 0.505618 0.057 Uiso 1 1 calc GR . . . .
H33C H 0.643525 0.945047 0.440537 0.057 Uiso 1 1 calc GR . . . .
C42 C 0.9675(3) 0.6888(4) 0.4085(4) 0.0243(10) Uani 1 1 d . . . . .
C24 C 0.8468(4) 0.6828(4) 0.8542(4) 0.0360(13) Uani 1 1 d . . . . .
H24 H 0.853850 0.666005 0.909403 0.043 Uiso 1 1 calc R . . . .
C54 C 0.7065(4) 0.3040(4) 0.2569(5) 0.0450(15) Uani 1 1 d . . . . .
H54 H 0.708486 0.346914 0.224394 0.054 Uiso 1 1 calc R . . . .
C26 C 0.9148(4) 0.7649(4) 0.7615(4) 0.0365(13) Uani 1 1 d . . . . .
H26 H 0.968113 0.802626 0.754106 0.044 Uiso 1 1 calc R . . . .
C10 C 0.4276(4) 0.2444(4) -0.1627(4) 0.0418(14) Uani 1 1 d . . . . .
H10A H 0.405807 0.309489 -0.151642 0.063 Uiso 1 1 calc GR . . . .
H10B H 0.375307 0.185070 -0.209531 0.063 Uiso 1 1 calc GR . . . .
H10C H 0.483940 0.238900 -0.193121 0.063 Uiso 1 1 calc GR . . . .
C11 C 0.3637(4) 0.2495(4) -0.0123(4) 0.0409(14) Uani 1 1 d . . . . .
H11A H 0.379472 0.249372 0.054333 0.061 Uiso 1 1 calc GR . . . .
H11B H 0.313074 0.189097 -0.060723 0.061 Uiso 1 1 calc GR . . . .
H11C H 0.340642 0.313732 -0.002614 0.061 Uiso 1 1 calc GR . . . .
C48 C 0.8876(3) 0.3786(3) 0.3428(4) 0.0303(11) Uani 1 1 d . . . . .
H48A H 0.903691 0.364265 0.276151 0.036 Uiso 1 1 calc R . . . .
H48B H 0.940644 0.364654 0.384318 0.036 Uiso 1 1 calc R . . . .
C53 C 0.6191(4) 0.2381(4) 0.2381(5) 0.0493(16) Uani 1 1 d . . . . .
H53 H 0.562653 0.237294 0.193564 0.059 Uiso 1 1 calc R . . . .
C21 C 0.6437(3) 0.6469(4) 0.6268(4) 0.0313(12) Uani 1 1 d . . . . .
H21A H 0.616106 0.710665 0.642524 0.038 Uiso 1 1 calc R . . . .
H21B H 0.599675 0.598272 0.637662 0.038 Uiso 1 1 calc R . . . .
C51 C 0.6974(4) 0.1775(4) 0.3512(4) 0.0430(14) Uani 1 1 d . . . . .
H51 H 0.694853 0.134607 0.383737 0.052 Uiso 1 1 calc R . . . .
C6 C 0.8310(4) 0.5243(4) 0.0002(4) 0.0368(13) Uani 1 1 d . . . . .
H6A H 0.776301 0.523381 -0.049743 0.055 Uiso 1 1 calc GR . . . .
H6B H 0.890135 0.525390 -0.024885 0.055 Uiso 1 1 calc GR . . . .
H6C H 0.838910 0.586521 0.066920 0.055 Uiso 1 1 calc GR . . . .
C4 C 0.8093(4) 0.3286(4) -0.0908(4) 0.0350(12) Uani 1 1 d . . . . .
H4A H 0.792459 0.264486 -0.086223 0.052 Uiso 1 1 calc GR . . . .
H4B H 0.873072 0.331996 -0.106499 0.052 Uiso 1 1 calc GR . . . .
H4C H 0.760859 0.328917 -0.145657 0.052 Uiso 1 1 calc GR . . . .
C25 C 0.9256(4) 0.7408(4) 0.8447(4) 0.0401(14) Uani 1 1 d . . . . .
H25 H 0.985683 0.763659 0.893804 0.048 Uiso 1 1 calc R . . . .
C50 C 0.7852(4) 0.2441(4) 0.3713(4) 0.0360(12) Uani 1 1 d . . . . .
H50 H 0.840733 0.246130 0.417717 0.043 Uiso 1 1 calc R . . . .
C52 C 0.6152(4) 0.1737(4) 0.2849(4) 0.0406(14) Uani 1 1 d . . . . .
H52 H 0.556811 0.128073 0.271294 0.049 Uiso 1 1 calc R . . . .
C39 C 1.0923(5) 1.0137(5) 0.8212(6) 0.0408(18) Uani 0.767(5) 1 d . U P A 1
H39A H 1.043423 1.002522 0.856157 0.061 Uiso 0.767(5) 1 calc GR . P A 1
H39B H 1.151311 1.058396 0.872776 0.061 Uiso 0.767(5) 1 calc GR . P A 1
H39C H 1.106895 0.946385 0.775256 0.061 Uiso 0.767(5) 1 calc GR . P A 1
C55 C 0.7700(5) 0.9585(5) 0.8992(6) 0.077(2) Uani 1 1 d . . . . .
H55A H 0.786374 0.944794 0.832795 0.093 Uiso 1 1 calc R . . . .
H55B H 0.800482 0.912531 0.923017 0.093 Uiso 1 1 calc R . . . .
C37 C 1.0315(5) 1.1750(5) 0.8328(5) 0.0357(16) Uani 0.767(5) 1 d . . P A 1
H37A H 1.003343 1.206817 0.791627 0.054 Uiso 0.767(5) 1 calc GR . P A 1
H37B H 1.091559 1.220776 0.881414 0.054 Uiso 0.767(5) 1 calc GR . P A 1
H37C H 0.985634 1.164985 0.871263 0.054 Uiso 0.767(5) 1 calc GR . P A 1
C38 C 1.1330(4) 1.0896(5) 0.7048(5) 0.0368(16) Uani 0.767(5) 1 d . . P A 1
H38A H 1.150962 1.024351 0.659052 0.055 Uiso 0.767(5) 1 calc GR . P A 1
H38B H 1.190354 1.136603 0.757788 0.055 Uiso 0.767(5) 1 calc GR . P A 1
H38C H 1.106434 1.122769 0.664267 0.055 Uiso 0.767(5) 1 calc GR . P A 1
C2AA C 1.0840(17) 1.1603(17) 0.760(2) 0.0408(18) Uani 0.233(5) 1 d . . P A 2
H2AA H 1.141264 1.200290 0.816336 0.061 Uiso 0.233(5) 1 calc R . P A 2
H2AB H 1.099862 1.146547 0.693888 0.061 Uiso 0.233(5) 1 calc R . P A 2
H2AC H 1.031749 1.200349 0.770089 0.061 Uiso 0.233(5) 1 calc R . P A 2
C0AA C 1.0333(15) 1.0827(17) 0.8693(17) 0.0368(16) Uani 0.233(5) 1 d . . P A 2
H0AA H 1.012662 1.014711 0.865117 0.055 Uiso 0.233(5) 1 calc R . P A 2
H0AB H 1.092595 1.119650 0.923791 0.055 Uiso 0.233(5) 1 calc R . P A 2
H0AC H 0.982294 1.123857 0.885309 0.055 Uiso 0.233(5) 1 calc R . P A 2
C1AA C 1.1494(15) 1.0022(16) 0.7557(17) 0.0357(16) Uani 0.233(5) 1 d . . P A 2
H1AA H 1.128288 0.935961 0.754773 0.054 Uiso 0.233(5) 1 calc R . P A 2
H1AB H 1.172877 0.988627 0.693461 0.054 Uiso 0.233(5) 1 calc R . P A 2
H1AC H 1.201552 1.045741 0.817102 0.054 Uiso 0.233(5) 1 calc R . P A 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
Cu O1 1.908(3) . ?
Cu O2 1.904(3) . ?
Cu N2 1.940(4) . ?
Cu N1 1.946(3) . ?
S2 C47 1.761(5) . ?
S2 C48 1.823(5) . ?
S1 C20 1.768(5) . ?
S1 C21 1.812(5) . ?
Cl2 C55 1.695(7) . ?
Cl1 C55 1.722(7) . ?
O1 C1 1.304(5) . ?
O2 C28 1.300(5) . ?
N2 C41 1.353(5) . ?
N2 C42 1.418(5) . ?
N1 C14 1.358(5) . ?
N1 C15 1.426(5) . ?
C20 C15 1.396(6) . ?
C20 C19 1.391(6) . ?
C14 C13 1.412(6) . ?
C14 C1 1.442(6) . ?
C28 C41 1.439(6) . ?
C28 C29 1.429(6) . ?
C13 H13 0.9300 . ?
C13 C8 1.364(6) . ?
C1 C2 1.428(6) . ?
C41 C40 1.416(6) . ?
C29 C30 1.529(6) . ?
C29 C34 1.375(6) . ?
C2 C7 1.374(6) . ?
C2 C3 1.529(6) . ?
C35 C40 1.365(6) . ?
C35 C34 1.428(6) . ?
C35 C36 1.538(6) . ?
C40 H40 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.378(6) . ?
C17 C18 1.384(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.427(6) . ?
C15 C16 1.390(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.374(7) . ?
C30 C31 1.554(6) . ?
C30 C32 1.529(6) . ?
C30 C33 1.533(7) . ?
C47 C46 1.392(6) . ?
C47 C42 1.409(6) . ?
C3 C5 1.535(6) . ?
C3 C6 1.534(7) . ?
C3 C4 1.519(6) . ?
C34 H34 0.9300 . ?
C49 C54 1.382(7) . ?
C49 C48 1.519(6) . ?
C49 C50 1.369(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C9 C8 1.532(6) . ?
C9 C12 1.521(7) . ?
C9 C10 1.536(7) . ?
C9 C11 1.530(7) . ?
C36 C39 1.479(8) . ?
C36 C37 1.552(7) . ?
C36 C38 1.552(8) . ?
C36 C2AA 1.37(2) . ?
C36 C0AA 1.60(2) . ?
C36 C1AA 1.68(2) . ?
C22 C23 1.377(7) . ?
C22 C27 1.403(7) . ?
C22 C21 1.517(6) . ?
C46 H46 0.9300 . ?
C46 C45 1.369(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.383(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(6) . ?
C43 C42 1.392(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.369(7) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.375(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C45 H45 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C25 1.381(7) . ?
C54 H54 0.9300 . ?
C54 C53 1.379(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.391(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C53 H53 0.9300 . ?
C53 C52 1.372(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C51 H51 0.9300 . ?
C51 C50 1.386(7) . ?
C51 C52 1.352(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C25 H25 0.9300 . ?
C50 H50 0.9300 . ?
C52 H52 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?

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
O1 Cu N2 103.08(14) . . ?
O1 Cu N1 83.90(14) . . ?
O2 Cu O1 144.83(14) . . ?
O2 Cu N2 83.91(14) . . ?
O2 Cu N1 103.72(13) . . ?
N2 Cu N1 156.02(16) . . ?
C47 S2 C48 102.3(2) . . ?
C20 S1 C21 101.8(2) . . ?
C1 O1 Cu 112.6(3) . . ?
C28 O2 Cu 112.9(3) . . ?
C41 N2 Cu 112.2(3) . . ?
C41 N2 C42 121.6(3) . . ?
C42 N2 Cu 123.6(3) . . ?
C14 N1 Cu 112.5(3) . . ?
C14 N1 C15 120.7(3) . . ?
C15 N1 Cu 124.3(3) . . ?
C15 C20 S1 117.4(3) . . ?
C19 C20 S1 123.4(4) . . ?
C19 C20 C15 119.2(4) . . ?
N1 C14 C13 127.2(4) . . ?
N1 C14 C1 112.2(4) . . ?
C13 C14 C1 120.3(4) . . ?
O2 C28 C41 117.2(4) . . ?
O2 C28 C29 123.0(4) . . ?
C29 C28 C41 119.8(4) . . ?
C14 C13 H13 120.0 . . ?
C8 C13 C14 120.1(4) . . ?
C8 C13 H13 120.0 . . ?
O1 C1 C14 117.8(4) . . ?
O1 C1 C2 122.6(4) . . ?
C2 C1 C14 119.6(4) . . ?
N2 C41 C28 112.8(4) . . ?
N2 C41 C40 127.5(4) . . ?
C40 C41 C28 119.5(4) . . ?
C28 C29 C30 119.2(4) . . ?
C34 C29 C28 117.0(4) . . ?
C34 C29 C30 123.6(4) . . ?
C1 C2 C3 119.5(4) . . ?
C7 C2 C1 116.9(4) . . ?
C7 C2 C3 123.6(4) . . ?
C40 C35 C34 118.1(4) . . ?
C40 C35 C36 120.5(4) . . ?
C34 C35 C36 121.4(4) . . ?
C41 C40 H40 119.5 . . ?
C35 C40 C41 121.1(4) . . ?
C35 C40 H40 119.5 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C2 C7 H7 117.9 . . ?
C2 C7 C8 124.2(4) . . ?
C8 C7 H7 117.9 . . ?
C20 C15 N1 118.0(4) . . ?
C16 C15 N1 122.1(4) . . ?
C16 C15 C20 119.7(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.9(5) . . ?
C18 C19 H19 119.6 . . ?
C29 C30 C31 110.3(4) . . ?
C29 C30 C33 108.7(4) . . ?
C32 C30 C29 111.9(4) . . ?
C32 C30 C31 107.3(4) . . ?
C32 C30 C33 108.3(4) . . ?
C33 C30 C31 110.3(4) . . ?
C46 C47 S2 124.3(4) . . ?
C46 C47 C42 118.8(4) . . ?
C42 C47 S2 116.9(3) . . ?
C2 C3 C5 110.0(4) . . ?
C2 C3 C6 109.2(4) . . ?
C6 C3 C5 110.4(4) . . ?
C4 C3 C2 112.3(4) . . ?
C4 C3 C5 107.4(4) . . ?
C4 C3 C6 107.6(4) . . ?
C29 C34 C35 124.4(4) . . ?
C29 C34 H34 117.8 . . ?
C35 C34 H34 117.8 . . ?
C54 C49 C48 120.9(4) . . ?
C50 C49 C54 118.0(5) . . ?
C50 C49 C48 121.0(4) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C9 C10 109.5(4) . . ?
C12 C9 C8 109.8(4) . . ?
C12 C9 C10 108.7(4) . . ?
C12 C9 C11 108.4(4) . . ?
C11 C9 C8 112.5(4) . . ?
C11 C9 C10 107.7(4) . . ?
C35 C36 C37 111.9(4) . . ?
C35 C36 C38 108.1(4) . . ?
C35 C36 C0AA 107.6(8) . . ?
C35 C36 C1AA 111.5(8) . . ?
C39 C36 C35 110.1(4) . . ?
C39 C36 C37 109.6(5) . . ?
C39 C36 C38 111.0(5) . . ?
C37 C36 C38 106.1(4) . . ?
C2AA C36 C35 115.6(10) . . ?
C2AA C36 C0AA 112.1(14) . . ?
C2AA C36 C1AA 109.6(13) . . ?
C0AA C36 C1AA 99.3(12) . . ?
C23 C22 C27 118.6(5) . . ?
C23 C22 C21 120.6(4) . . ?
C27 C22 C21 120.8(5) . . ?
C13 C8 C7 118.9(4) . . ?
C13 C8 C9 122.2(4) . . ?
C7 C8 C9 118.9(4) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 C47 120.6(4) . . ?
C45 C46 H46 119.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(5) . . ?
C24 C23 H23 119.4 . . ?
C44 C43 H43 119.8 . . ?
C44 C43 C42 120.3(4) . . ?
C42 C43 H43 119.8 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.7(4) . . ?
C45 C44 H44 120.1 . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.4(5) . . ?
C26 C27 H27 119.8 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C46 C45 C44 121.1(4) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C47 C42 N2 117.8(4) . . ?
C43 C42 N2 122.5(4) . . ?
C43 C42 C47 119.4(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.1 . . ?
C49 C54 H54 119.5 . . ?
C53 C54 C49 121.0(5) . . ?
C53 C54 H54 119.5 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.1(5) . . ?
C25 C26 H26 120.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S2 C48 H48A 109.9 . . ?
S2 C48 H48B 109.9 . . ?
C49 C48 S2 108.8(3) . . ?
C49 C48 H48A 109.9 . . ?
C49 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 120.1(5) . . ?
C52 C53 H53 120.0 . . ?
S1 C21 H21A 109.6 . . ?
S1 C21 H21B 109.6 . . ?
C22 C21 S1 110.3(3) . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C52 C51 C50 121.1(5) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C49 C50 C51 120.6(5) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C53 C52 H52 120.4 . . ?
C51 C52 C53 119.2(5) . . ?
C51 C52 H52 120.4 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Cl2 C55 Cl1 113.3(4) . . ?
Cl2 C55 H55A 108.9 . . ?
Cl2 C55 H55B 108.9 . . ?
Cl1 C55 H55A 108.9 . . ?
Cl1 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C2AA H2AA 109.5 . . ?
C36 C2AA H2AB 109.5 . . ?
C36 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C36 C0AA H0AA 109.5 . . ?
C36 C0AA H0AB 109.5 . . ?
C36 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C36 C1AA H1AA 109.5 . . ?
C36 C1AA H1AB 109.5 . . ?
C36 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu O1 C1 C14 10.7(5) . . . . ?
Cu O1 C1 C2 -172.0(3) . . . . ?
Cu O2 C28 C41 10.5(5) . . . . ?
Cu O2 C28 C29 -171.7(3) . . . . ?
Cu N2 C41 C28 6.6(5) . . . . ?
Cu N2 C41 C40 -179.0(4) . . . . ?
Cu N2 C42 C47 -61.8(5) . . . . ?
Cu N2 C42 C43 112.8(4) . . . . ?
Cu N1 C14 C13 -180.0(4) . . . . ?
Cu N1 C14 C1 6.2(5) . . . . ?
Cu N1 C15 C20 -60.7(5) . . . . ?
Cu N1 C15 C16 113.8(4) . . . . ?
S2 C47 C46 C45 177.3(4) . . . . ?
S2 C47 C42 N2 -4.7(6) . . . . ?
S2 C47 C42 C43 -179.4(3) . . . . ?
S1 C20 C15 N1 -4.7(5) . . . . ?
S1 C20 C15 C16 -179.4(3) . . . . ?
S1 C20 C19 C18 178.9(4) . . . . ?
O1 C1 C2 C7 -175.3(4) . . . . ?
O1 C1 C2 C3 4.0(7) . . . . ?
O2 C28 C41 N2 -11.5(6) . . . . ?
O2 C28 C41 C40 173.6(4) . . . . ?
O2 C28 C29 C30 2.4(7) . . . . ?
O2 C28 C29 C34 -174.3(4) . . . . ?
N2 C41 C40 C35 -170.9(4) . . . . ?
N1 C14 C13 C8 -171.0(4) . . . . ?
N1 C14 C1 O1 -11.4(6) . . . . ?
N1 C14 C1 C2 171.2(4) . . . . ?
N1 C15 C16 C17 -174.8(4) . . . . ?
C20 S1 C21 C22 -159.6(3) . . . . ?
C20 C15 C16 C17 -0.4(6) . . . . ?
C20 C19 C18 C17 1.5(7) . . . . ?
C14 N1 C15 C20 138.6(4) . . . . ?
C14 N1 C15 C16 -46.8(6) . . . . ?
C14 C13 C8 C7 -0.6(7) . . . . ?
C14 C13 C8 C9 177.3(4) . . . . ?
C14 C1 C2 C7 2.0(6) . . . . ?
C14 C1 C2 C3 -178.7(4) . . . . ?
C28 C41 C40 C35 3.2(7) . . . . ?
C28 C29 C30 C31 56.8(6) . . . . ?
C28 C29 C30 C32 176.1(4) . . . . ?
C28 C29 C30 C33 -64.3(5) . . . . ?
C28 C29 C34 C35 -1.7(7) . . . . ?
C13 C14 C1 O1 174.3(4) . . . . ?
C13 C14 C1 C2 -3.1(6) . . . . ?
C1 C14 C13 C8 2.4(7) . . . . ?
C1 C2 C7 C8 -0.3(7) . . . . ?
C1 C2 C3 C5 57.1(5) . . . . ?
C1 C2 C3 C6 -64.2(5) . . . . ?
C1 C2 C3 C4 176.6(4) . . . . ?
C41 N2 C42 C47 137.8(4) . . . . ?
C41 N2 C42 C43 -47.6(6) . . . . ?
C41 C28 C29 C30 -179.8(4) . . . . ?
C41 C28 C29 C34 3.5(6) . . . . ?
C29 C28 C41 N2 170.6(4) . . . . ?
C29 C28 C41 C40 -4.3(7) . . . . ?
C2 C7 C8 C13 -0.4(7) . . . . ?
C2 C7 C8 C9 -178.4(4) . . . . ?
C40 C35 C34 C29 0.6(7) . . . . ?
C40 C35 C36 C39 -66.4(6) . . . . ?
C40 C35 C36 C37 171.4(5) . . . . ?
C40 C35 C36 C38 55.0(6) . . . . ?
C40 C35 C36 C2AA 111.8(14) . . . . ?
C40 C35 C36 C0AA -122.1(10) . . . . ?
C40 C35 C36 C1AA -14.2(11) . . . . ?
C7 C2 C3 C5 -123.7(5) . . . . ?
C7 C2 C3 C6 115.1(5) . . . . ?
C7 C2 C3 C4 -4.2(6) . . . . ?
C15 N1 C14 C13 -17.2(7) . . . . ?
C15 N1 C14 C1 169.0(4) . . . . ?
C15 C20 C19 C18 -2.5(7) . . . . ?
C19 C20 C15 N1 176.6(4) . . . . ?
C19 C20 C15 C16 1.9(6) . . . . ?
C30 C29 C34 C35 -178.2(5) . . . . ?
C47 S2 C48 C49 -161.4(3) . . . . ?
C47 C46 C45 C44 2.6(7) . . . . ?
C3 C2 C7 C8 -179.6(4) . . . . ?
C34 C29 C30 C31 -126.7(5) . . . . ?
C34 C29 C30 C32 -7.4(7) . . . . ?
C34 C29 C30 C33 112.2(5) . . . . ?
C34 C35 C40 C41 -1.3(7) . . . . ?
C34 C35 C36 C39 113.5(6) . . . . ?
C34 C35 C36 C37 -8.6(7) . . . . ?
C34 C35 C36 C38 -125.1(5) . . . . ?
C34 C35 C36 C2AA -68.3(14) . . . . ?
C34 C35 C36 C0AA 57.8(10) . . . . ?
C34 C35 C36 C1AA 165.7(10) . . . . ?
C49 C54 C53 C52 -0.5(9) . . . . ?
C36 C35 C40 C41 178.6(4) . . . . ?
C36 C35 C34 C29 -179.4(4) . . . . ?
C22 C23 C24 C25 -1.5(8) . . . . ?
C22 C27 C26 C25 -0.4(7) . . . . ?
C46 C47 C42 N2 174.9(4) . . . . ?
C46 C47 C42 C43 0.1(7) . . . . ?
C23 C22 C27 C26 -1.6(7) . . . . ?
C23 C22 C21 S1 -132.4(4) . . . . ?
C23 C24 C25 C26 -0.5(8) . . . . ?
C43 C44 C45 C46 -0.9(7) . . . . ?
C44 C43 C42 N2 -172.9(4) . . . . ?
C44 C43 C42 C47 1.6(7) . . . . ?
C16 C17 C18 C19 0.1(7) . . . . ?
C18 C17 C16 C15 -0.7(7) . . . . ?
C27 C22 C23 C24 2.5(7) . . . . ?
C27 C22 C21 S1 50.4(5) . . . . ?
C27 C26 C25 C24 1.4(8) . . . . ?
C12 C9 C8 C13 -119.3(5) . . . . ?
C12 C9 C8 C7 58.6(6) . . . . ?
C42 N2 C41 C28 169.0(4) . . . . ?
C42 N2 C41 C40 -16.6(7) . . . . ?
C42 C47 C46 C45 -2.2(7) . . . . ?
C42 C43 C44 C45 -1.2(7) . . . . ?
C54 C49 C48 S2 66.4(6) . . . . ?
C54 C49 C50 C51 1.6(7) . . . . ?
C54 C53 C52 C51 1.4(9) . . . . ?
C10 C9 C8 C13 121.3(5) . . . . ?
C10 C9 C8 C7 -60.7(6) . . . . ?
C11 C9 C8 C13 1.5(6) . . . . ?
C11 C9 C8 C7 179.5(4) . . . . ?
C48 S2 C47 C46 -17.0(5) . . . . ?
C48 S2 C47 C42 162.5(4) . . . . ?
C48 C49 C54 C53 179.1(5) . . . . ?
C48 C49 C50 C51 -178.5(5) . . . . ?
C21 S1 C20 C15 164.4(4) . . . . ?
C21 S1 C20 C19 -17.0(4) . . . . ?
C21 C22 C23 C24 -174.7(4) . . . . ?
C21 C22 C27 C26 175.7(4) . . . . ?
C50 C49 C54 C53 -1.0(8) . . . . ?
C50 C49 C48 S2 -113.5(4) . . . . ?
C50 C51 C52 C53 -0.8(8) . . . . ?
C52 C51 C50 C49 -0.7(8) . . . . ?

_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_2-293k
_database_code_depnum_ccdc_archive 'CCDC 1866836'
_audit_update_record             
;
2018-11-12 deposited with the CCDC.
2018-12-21 downloaded from the CCDC.
;
_audit_creation_date             2018-10-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H62 Cu N2 O2 S2, F6 P'
_chemical_formula_sum            'C54 H62 Cu F6 N2 O2 P S2'
_chemical_formula_weight         1043.68
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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                   9.9852(7)
_cell_length_b                   13.7894(9)
_cell_length_c                   19.6154(12)
_cell_angle_alpha                93.861(2)
_cell_angle_beta                 103.627(2)
_cell_angle_gamma                92.205(2)
_cell_volume                     2614.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7880
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.5
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.589
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'(Trueblood et al., Acta Crystallogr Sect. A. 1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   0.744
_exptl_transmission_factor_min   0.548
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41663
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_min         2.567
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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                7879
_reflns_number_total             12965
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         12965
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0704
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0946P)²+2.9984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.2178
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C39) = Uanis(C2AA)
Uanis(C0AA) = Uanis(C37)
Uanis(C38) = Uanis(C1AA)
Uanis(F3) = Uanis(F0AA) = Uanis(F5) = Uanis(F1AA) = Uanis(F4) = Uanis(F2AA) =
Uanis(F6) = Uanis(F3AA)
3. Others
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=1-FVAR(1)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(1)
 Fixed Sof: F6(0.5) F5(0.5) F4(0.5) F3(0.5) F2AA(0.5) F1AA(0.5) F0AA(0.5)
 F3AA(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C21(H21A,H21B)
4.b Me refined with riding coordinates:
 C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC)
4.c Aromatic/amide H refined with riding coordinates:
 C46(H46), C40(H40), C19(H19), C7(H7), C13(H13), C44(H44), C34(H34), C17(H17),
 C50(H50), C45(H45), C54(H54), C26(H26), C16(H16), C27(H27), C52(H52), C18(H18),
  C24(H24), C51(H51), C43(H43), C25(H25), C23(H23), C53(H53)
4.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C38(H38A,H38B,H38C), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C),
 C32(H32A,H32B,H32C), C9(H9A,H9B,H9C), C39(H39A,H39B,H39C), C37(H37A,H37B,H37C),
  C10(H10A,H10B,H10C), C33(H33A,H33B,H33C), C5(H5A,H5B,H5C), C31(H31A,H31B,H31C)
;
_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
Cu Cu 0.28043(5) 0.20325(4) 0.20946(2) 0.04745(16) Uani 1 1 d . . . . .
S2 S 0.43166(11) 0.08031(8) 0.20367(5) 0.0503(2) Uani 1 1 d . . . . .
S1 S 0.34699(11) 0.43013(8) 0.22617(5) 0.0524(3) Uani 1 1 d . . . . .
N1 N 0.2531(3) 0.2675(2) 0.12058(14) 0.0378(6) Uani 1 1 d . . . . .
C8 C -0.0314(4) 0.2871(3) -0.03143(19) 0.0439(8) Uani 1 1 d . . . . .
O1 O 0.0855(3) 0.1208(2) 0.13434(14) 0.0529(7) Uani 1 1 d . . . . .
O2 O 0.1129(3) 0.2570(2) 0.24881(14) 0.0552(7) Uani 1 1 d . . . . .
N2 N 0.3543(3) 0.2080(2) 0.31143(16) 0.0429(7) Uani 1 1 d . . . . .
C15 C 0.3629(4) 0.3263(3) 0.10739(19) 0.0402(8) Uani 1 1 d . . . . .
C6 C -0.1443(6) -0.0195(3) 0.0502(3) 0.0856(17) Uani 1 1 d . . . . .
H6A H -0.135405 -0.035602 0.003153 0.128 Uiso 1 1 calc GR . . . .
H6B H -0.206738 -0.066495 0.062115 0.128 Uiso 1 1 calc GR . . . .
H6C H -0.055520 -0.019984 0.082422 0.128 Uiso 1 1 calc GR . . . .
C46 C 0.6658(4) 0.0748(3) 0.3093(3) 0.0607(11) Uani 1 1 d . . . . .
H46 H 0.697287 0.033643 0.277662 0.073 Uiso 1 1 calc R . . . .
C2 C -0.0980(4) 0.1577(3) 0.03970(19) 0.0428(8) Uani 1 1 d . . . . .
C36 C 0.2102(4) 0.2330(3) 0.53848(19) 0.0495(9) Uani 1 1 d . . . . .
C1 C 0.0406(4) 0.1725(3) 0.08667(18) 0.0390(7) Uani 1 1 d . . . . .
C29 C 0.0562(4) 0.3184(3) 0.3549(2) 0.0434(8) Uani 1 1 d . . . . .
C20 C 0.4239(4) 0.4038(3) 0.1558(2) 0.0436(8) Uani 1 1 d . . . . .
C38 C 0.2351(9) 0.3297(5) 0.5805(3) 0.083(2) Uani 0.825(6) 1 d . . P A 1
H38A H 0.318450 0.361428 0.574579 0.124 Uiso 0.825(6) 1 calc GR . P A 1
H38B H 0.243983 0.320080 0.629332 0.124 Uiso 0.825(6) 1 calc GR . P A 1
H38C H 0.158883 0.369454 0.564435 0.124 Uiso 0.825(6) 1 calc GR . P A 1
C40 C 0.2848(4) 0.2096(3) 0.4237(2) 0.0470(9) Uani 1 1 d . . . . .
H40 H 0.356846 0.173408 0.445818 0.056 Uiso 1 1 calc R . . . .
C30 C -0.0618(4) 0.3787(3) 0.3195(2) 0.0521(10) Uani 1 1 d . . . . .
C22 C 0.3971(5) 0.5531(3) 0.3405(2) 0.0622(12) Uani 1 1 d . . . . .
C19 C 0.5342(4) 0.4583(3) 0.1429(3) 0.0596(11) Uani 1 1 d . . . . .
H19 H 0.575737 0.510554 0.174192 0.072 Uiso 1 1 calc R . . . .
C12 C -0.0843(4) 0.3425(3) -0.0954(2) 0.0545(10) Uani 1 1 d . . . . .
C3 C -0.2001(4) 0.0816(3) 0.0549(2) 0.0546(10) Uani 1 1 d . . . . .
C7 C -0.1252(4) 0.2132(3) -0.0155(2) 0.0476(9) Uani 1 1 d . . . . .
H7 H -0.211880 0.203325 -0.046262 0.057 Uiso 1 1 calc R . . . .
C13 C 0.0958(4) 0.3041(3) 0.01117(18) 0.0422(8) Uani 1 1 d . . . . .
H13 H 0.157028 0.349837 0.000472 0.051 Uiso 1 1 calc R . . . .
C35 C 0.1954(4) 0.2464(3) 0.46030(19) 0.0452(8) Uani 1 1 d . . . . .
C44 C 0.7044(5) 0.1623(4) 0.4203(3) 0.0681(13) Uani 1 1 d . . . . .
H44 H 0.761651 0.180032 0.464494 0.082 Uiso 1 1 calc R . . . .
C4 C -0.2244(6) 0.1044(4) 0.1278(3) 0.0808(16) Uani 1 1 d . . . . .
H4A H -0.137898 0.107267 0.162219 0.121 Uiso 1 1 calc GR . . . .
H4B H -0.284955 0.054328 0.137777 0.121 Uiso 1 1 calc GR . . . .
H4C H -0.265685 0.165954 0.129555 0.121 Uiso 1 1 calc GR . . . .
C34 C 0.0854(4) 0.3024(3) 0.42454(19) 0.0452(8) Uani 1 1 d . . . . .
H34 H 0.029247 0.330123 0.451312 0.054 Uiso 1 1 calc R . . . .
C17 C 0.5235(5) 0.3592(4) 0.0372(3) 0.0711(13) Uani 1 1 d . . . . .
H17 H 0.557751 0.344475 -0.002185 0.085 Uiso 1 1 calc R . . . .
C11 C 0.0217(5) 0.4212(4) -0.1044(3) 0.0758(15) Uani 1 1 d . . . . .
H11A H 0.042611 0.466996 -0.063715 0.114 Uiso 1 1 calc GR . . . .
H11B H -0.015745 0.454483 -0.145503 0.114 Uiso 1 1 calc GR . . . .
H11C H 0.104477 0.391488 -0.109508 0.114 Uiso 1 1 calc GR . . . .
C32 C -0.1719(5) 0.3141(4) 0.2678(3) 0.0802(15) Uani 1 1 d . . . . .
H32A H -0.131807 0.282187 0.232980 0.120 Uiso 1 1 calc GR . . . .
H32B H -0.244392 0.353147 0.245135 0.120 Uiso 1 1 calc GR . . . .
H32C H -0.209187 0.266093 0.292528 0.120 Uiso 1 1 calc GR . . . .
C49 C 0.2775(5) -0.0351(3) 0.2757(2) 0.0552(10) Uani 1 1 d . . . . .
C48 C 0.3373(5) -0.0336(3) 0.2130(3) 0.0642(12) Uani 1 1 d . . . . .
H48A H 0.262967 -0.047305 0.171178 0.077 Uiso 1 1 calc R . . . .
H48B H 0.399672 -0.086105 0.214549 0.077 Uiso 1 1 calc R . . . .
C42 C 0.4853(4) 0.1713(3) 0.33657(19) 0.0446(8) Uani 1 1 d . . . . .
C9 C -0.1151(6) 0.2699(5) -0.1611(3) 0.0877(17) Uani 1 1 d . . . . .
H9A H -0.035342 0.233451 -0.161674 0.132 Uiso 1 1 calc GR . . . .
H9B H -0.137762 0.304833 -0.202654 0.132 Uiso 1 1 calc GR . . . .
H9C H -0.191561 0.226117 -0.159961 0.132 Uiso 1 1 calc GR . . . .
C41 C 0.2673(4) 0.2268(3) 0.3513(2) 0.0432(8) Uani 1 1 d . . . . .
C50 C 0.1408(5) -0.0164(4) 0.2706(3) 0.0772(15) Uani 1 1 d . . . . .
H50 H 0.084416 -0.002357 0.227841 0.093 Uiso 1 1 calc R . . . .
C45 C 0.7487(5) 0.1000(4) 0.3750(3) 0.0730(14) Uani 1 1 d . . . . .
H45 H 0.834923 0.074361 0.388390 0.088 Uiso 1 1 calc R . . . .
C39 C 0.0805(6) 0.1783(6) 0.5483(3) 0.080(2) Uani 0.825(6) 1 d . . P A 1
H39A H 0.091413 0.167285 0.597042 0.120 Uiso 0.825(6) 1 calc GR . P A 1
H39B H 0.066905 0.116884 0.520733 0.120 Uiso 0.825(6) 1 calc GR . P A 1
H39C H 0.001888 0.216277 0.533177 0.120 Uiso 0.825(6) 1 calc GR . P A 1
C37 C 0.3329(7) 0.1712(5) 0.5697(3) 0.0741(18) Uani 0.825(6) 1 d . . P A 1
H37A H 0.417919 0.204869 0.568022 0.111 Uiso 0.825(6) 1 calc GR . P A 1
H37B H 0.323674 0.109528 0.542664 0.111 Uiso 0.825(6) 1 calc GR . P A 1
H37C H 0.333249 0.160773 0.617597 0.111 Uiso 0.825(6) 1 calc GR . P A 1
C54 C 0.3567(6) -0.0562(4) 0.3395(3) 0.0748(14) Uani 1 1 d . . . . .
H54 H 0.448257 -0.070531 0.343131 0.090 Uiso 1 1 calc R . . . .
C26 C 0.2715(8) 0.6691(5) 0.3923(4) 0.105(2) Uani 1 1 d . . . . .
H26 H 0.230645 0.728589 0.391164 0.126 Uiso 1 1 calc R . . . .
C28 C 0.1409(4) 0.2696(3) 0.31385(18) 0.0426(8) Uani 1 1 d . . . . .
C16 C 0.4133(4) 0.3043(3) 0.0483(2) 0.0552(10) Uani 1 1 d . . . . .
H16 H 0.372888 0.252581 0.016201 0.066 Uiso 1 1 calc R . . . .
C47 C 0.5355(4) 0.1103(3) 0.2897(2) 0.0441(8) Uani 1 1 d . . . . .
C27 C 0.3365(6) 0.6408(4) 0.3413(3) 0.0794(15) Uani 1 1 d . . . . .
H27 H 0.340103 0.681970 0.306062 0.095 Uiso 1 1 calc R . . . .
C52 C 0.1716(10) -0.0380(5) 0.3932(4) 0.104(2) Uani 1 1 d . . . . .
H52 H 0.135870 -0.038348 0.432925 0.125 Uiso 1 1 calc R . . . .
C10 C -0.2157(6) 0.3908(4) -0.0884(3) 0.0883(18) Uani 1 1 d . . . . .
H10A H -0.284164 0.341847 -0.084830 0.132 Uiso 1 1 calc GR . . . .
H10B H -0.249728 0.425919 -0.128993 0.132 Uiso 1 1 calc GR . . . .
H10C H -0.195850 0.435043 -0.046900 0.132 Uiso 1 1 calc GR . . . .
C18 C 0.5818(5) 0.4348(4) 0.0840(3) 0.0729(14) Uani 1 1 d . . . . .
H18 H 0.655811 0.471559 0.075964 0.087 Uiso 1 1 calc R . . . .
C24 C 0.3258(9) 0.5251(6) 0.4461(3) 0.111(3) Uani 1 1 d . . . . .
H24 H 0.323168 0.485483 0.482401 0.133 Uiso 1 1 calc R . . . .
C33 C -0.1278(6) 0.4284(5) 0.3739(3) 0.094(2) Uani 1 1 d . . . . .
H33A H -0.168286 0.380006 0.397021 0.141 Uiso 1 1 calc GR . . . .
H33B H -0.198169 0.468871 0.350947 0.141 Uiso 1 1 calc GR . . . .
H33C H -0.058800 0.467738 0.407940 0.141 Uiso 1 1 calc GR . . . .
C51 C 0.0891(7) -0.0187(5) 0.3298(4) 0.099(2) Uani 1 1 d . . . . .
H51 H -0.003243 -0.007003 0.326557 0.118 Uiso 1 1 calc R . . . .
C43 C 0.5758(4) 0.2001(3) 0.4021(2) 0.0556(10) Uani 1 1 d . . . . .
H43 H 0.548887 0.244720 0.433296 0.067 Uiso 1 1 calc R . . . .
C5 C -0.3390(6) 0.0826(5) 0.0023(3) 0.106(2) Uani 1 1 d . . . . .
H5A H -0.368833 0.147970 0.000771 0.159 Uiso 1 1 calc GR . . . .
H5B H -0.405625 0.041559 0.016575 0.159 Uiso 1 1 calc GR . . . .
H5C H -0.330062 0.059059 -0.043467 0.159 Uiso 1 1 calc GR . . . .
C25 C 0.2658(8) 0.6113(6) 0.4444(4) 0.110(2) Uani 1 1 d . . . . .
H25 H 0.220794 0.630824 0.479065 0.132 Uiso 1 1 calc R . . . .
C21 C 0.4627(5) 0.5234(4) 0.2817(3) 0.0797(15) Uani 1 1 d . . . . .
H21A H 0.552269 0.498021 0.300003 0.096 Uiso 1 1 calc R . . . .
H21B H 0.474876 0.578622 0.255168 0.096 Uiso 1 1 calc R . . . .
C31 C -0.0046(6) 0.4562(4) 0.2803(3) 0.0852(17) Uani 1 1 d . . . . .
H31A H 0.065407 0.496770 0.312927 0.128 Uiso 1 1 calc GR . . . .
H31B H -0.077798 0.495312 0.258600 0.128 Uiso 1 1 calc GR . . . .
H31C H 0.034609 0.425243 0.244824 0.128 Uiso 1 1 calc GR . . . .
C23 C 0.3916(7) 0.4954(4) 0.3935(3) 0.0867(17) Uani 1 1 d . . . . .
H23 H 0.432029 0.435674 0.394714 0.104 Uiso 1 1 calc R . . . .
C14 C 0.1373(3) 0.2522(2) 0.07260(17) 0.0366(7) Uani 1 1 d . . . . .
C53 C 0.3047(8) -0.0566(5) 0.3977(3) 0.096(2) Uani 1 1 d . . . . .
H53 H 0.361218 -0.069668 0.440691 0.115 Uiso 1 1 calc R . . . .
P1 P 0.65971(15) -0.22361(9) 0.18965(7) 0.0661(3) Uani 1 1 d . . . . .
F1 F 0.5920(8) -0.1385(5) 0.1529(4) 0.223(4) Uani 1 1 d . . . . .
F2 F 0.7262(8) -0.3062(5) 0.2302(3) 0.210(3) Uani 1 1 d . . . . .
F6 F 0.7290(12) -0.2391(9) 0.1263(6) 0.1523(14) Uani 0.5 1 d . . P . .
F5 F 0.5858(12) -0.2005(9) 0.2526(6) 0.1523(14) Uani 0.5 1 d . . P . .
F4 F 0.5231(11) -0.2756(8) 0.1467(6) 0.1523(14) Uani 0.5 1 d . . P . .
F3 F 0.7901(11) -0.1687(8) 0.2345(6) 0.1523(14) Uani 0.5 1 d . . P . .
C0AA C 0.078(3) 0.273(3) 0.5636(14) 0.0741(18) Uani 0.175(6) 1 d . . P A 2
H0AA H 0.072376 0.341103 0.557625 0.111 Uiso 0.175(6) 1 calc R . P A 2
H0AB H -0.004896 0.238540 0.535807 0.111 Uiso 0.175(6) 1 calc R . P A 2
H0AC H 0.086637 0.262020 0.612309 0.111 Uiso 0.175(6) 1 calc R . P A 2
C1AA C 0.222(4) 0.134(2) 0.5462(15) 0.083(2) Uani 0.175(6) 1 d . . P A 2
H1AA H 0.231709 0.121936 0.594706 0.124 Uiso 0.175(6) 1 calc R . P A 2
H1AB H 0.141073 0.098476 0.518005 0.124 Uiso 0.175(6) 1 calc R . P A 2
H1AC H 0.301879 0.112888 0.531159 0.124 Uiso 0.175(6) 1 calc R . P A 2
C2AA C 0.335(3) 0.301(3) 0.5755(16) 0.080(2) Uani 0.175(6) 1 d . . P A 2
H2AA H 0.315505 0.366935 0.566550 0.120 Uiso 0.175(6) 1 calc R . P A 2
H2AB H 0.355324 0.294254 0.625226 0.120 Uiso 0.175(6) 1 calc R . P A 2
H2AC H 0.413904 0.283521 0.557809 0.120 Uiso 0.175(6) 1 calc R . P A 2
F2AA F 0.6334(11) -0.3071(8) 0.1318(5) 0.1523(14) Uani 0.5 1 d . . P . .
F1AA F 0.5345(11) -0.2530(9) 0.2209(6) 0.1523(14) Uani 0.5 1 d . . P . .
F0AA F 0.6859(12) -0.1488(8) 0.2535(6) 0.1523(14) Uani 0.5 1 d . . P . .
F3AA F 0.7847(12) -0.1963(9) 0.1601(6) 0.1523(14) Uani 0.5 1 d . . P . .


_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
Cu S2 2.3279(11) . ?
Cu N1 1.975(3) . ?
Cu O1 2.346(3) . ?
Cu O2 2.138(3) . ?
Cu N2 1.958(3) . ?
S2 C48 1.843(5) . ?
S2 C47 1.772(4) . ?
S1 C20 1.754(4) . ?
S1 C21 1.811(5) . ?
N1 C15 1.421(4) . ?
N1 C14 1.307(4) . ?
C8 C12 1.512(5) . ?
C8 C7 1.457(5) . ?
C8 C13 1.348(5) . ?
O1 C1 1.225(4) . ?
O2 C28 1.239(4) . ?
N2 C42 1.410(5) . ?
N2 C41 1.321(5) . ?
C15 C20 1.399(5) . ?
C15 C16 1.390(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C3 1.526(7) . ?
C46 H46 0.9300 . ?
C46 C45 1.372(7) . ?
C46 C47 1.385(5) . ?
C2 C1 1.469(5) . ?
C2 C3 1.527(5) . ?
C2 C7 1.350(5) . ?
C36 C38 1.499(7) . ?
C36 C35 1.530(5) . ?
C36 C39 1.532(7) . ?
C36 C37 1.550(7) . ?
C36 C0AA 1.62(3) . ?
C36 C1AA 1.39(3) . ?
C36 C2AA 1.53(3) . ?
C1 C14 1.517(5) . ?
C29 C30 1.526(5) . ?
C29 C34 1.363(5) . ?
C29 C28 1.451(5) . ?
C20 C19 1.391(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C35 1.363(5) . ?
C40 C41 1.426(5) . ?
C30 C32 1.520(6) . ?
C30 C33 1.520(6) . ?
C30 C31 1.526(6) . ?
C22 C27 1.373(7) . ?
C22 C21 1.498(7) . ?
C22 C23 1.362(7) . ?
C19 H19 0.9300 . ?
C19 C18 1.374(7) . ?
C12 C11 1.534(6) . ?
C12 C9 1.540(7) . ?
C12 C10 1.525(7) . ?
C3 C4 1.521(6) . ?
C3 C5 1.522(7) . ?
C7 H7 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.428(5) . ?
C35 C34 1.438(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.355(7) . ?
C44 C43 1.381(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C34 H34 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.379(6) . ?
C17 C18 1.356(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C49 C48 1.489(6) . ?
C49 C50 1.381(7) . ?
C49 C54 1.370(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C42 C47 1.397(5) . ?
C42 C43 1.408(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C41 C28 1.471(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.379(8) . ?
C45 H45 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C54 H54 0.9300 . ?
C54 C53 1.362(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.358(8) . ?
C26 C25 1.348(10) . ?
C16 H16 0.9300 . ?
C27 H27 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.370(10) . ?
C52 C53 1.347(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C18 H18 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.351(11) . ?
C24 C23 1.396(9) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C51 H51 0.9300 . ?
C43 H43 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C25 H25 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C23 H23 0.9300 . ?
C53 H53 0.9300 . ?
P1 F1 1.516(5) . ?
P1 F2 1.517(5) . ?
P1 F6 1.565(10) . ?
P1 F5 1.602(10) . ?
P1 F4 1.545(10) . ?
P1 F3 1.529(10) . ?
P1 F2AA 1.531(10) . ?
P1 F1AA 1.567(10) . ?
P1 F0AA 1.534(10) . ?
P1 F3AA 1.539(11) . ?
F6 F2AA 1.340(13) . ?
F6 F3AA 0.920(12) . ?
F5 F1AA 0.967(11) . ?
F5 F0AA 1.201(13) . ?
F4 F2AA 1.287(13) . ?
F4 F1AA 1.444(13) . ?
F3 F0AA 1.220(12) . ?
F3 F3AA 1.471(14) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?

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 Cu O1 96.41(8) . . ?
N1 Cu S2 107.27(9) . . ?
N1 Cu O1 74.89(10) . . ?
N1 Cu O2 100.42(11) . . ?
O2 Cu S2 148.61(9) . . ?
O2 Cu O1 76.58(11) . . ?
N2 Cu S2 85.51(9) . . ?
N2 Cu N1 149.59(12) . . ?
N2 Cu O1 132.25(11) . . ?
N2 Cu O2 77.69(11) . . ?
C48 S2 Cu 105.81(16) . . ?
C47 S2 Cu 94.72(13) . . ?
C47 S2 C48 103.0(2) . . ?
C20 S1 C21 104.2(2) . . ?
C15 N1 Cu 119.6(2) . . ?
C14 N1 Cu 120.3(2) . . ?
C14 N1 C15 120.0(3) . . ?
C7 C8 C12 117.3(3) . . ?
C13 C8 C12 123.3(3) . . ?
C13 C8 C7 119.4(3) . . ?
C1 O1 Cu 108.0(2) . . ?
C28 O2 Cu 112.8(2) . . ?
C42 N2 Cu 117.9(2) . . ?
C41 N2 Cu 117.0(3) . . ?
C41 N2 C42 123.6(3) . . ?
C20 C15 N1 119.6(3) . . ?
C16 C15 N1 120.1(3) . . ?
C16 C15 C20 120.2(3) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.5(4) . . ?
C47 C46 H46 119.7 . . ?
C1 C2 C3 119.4(3) . . ?
C7 C2 C1 116.2(3) . . ?
C7 C2 C3 124.4(3) . . ?
C38 C36 C35 110.5(4) . . ?
C38 C36 C39 111.3(5) . . ?
C38 C36 C37 106.6(5) . . ?
C35 C36 C39 109.4(4) . . ?
C35 C36 C37 112.8(4) . . ?
C35 C36 C0AA 110.3(9) . . ?
C35 C36 C2AA 103.9(11) . . ?
C39 C36 C37 106.1(5) . . ?
C1AA C36 C35 106.5(12) . . ?
C1AA C36 C0AA 112(2) . . ?
C1AA C36 C2AA 117(2) . . ?
C2AA C36 C0AA 107.4(19) . . ?
O1 C1 C2 123.8(3) . . ?
O1 C1 C14 117.8(3) . . ?
C2 C1 C14 118.3(3) . . ?
C34 C29 C30 123.7(3) . . ?
C34 C29 C28 115.7(3) . . ?
C28 C29 C30 120.5(3) . . ?
C15 C20 S1 116.8(3) . . ?
C19 C20 S1 124.5(3) . . ?
C19 C20 C15 118.6(4) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C40 H40 120.1 . . ?
C35 C40 C41 119.7(4) . . ?
C41 C40 H40 120.1 . . ?
C32 C30 C29 110.4(4) . . ?
C32 C30 C33 108.4(4) . . ?
C32 C30 C31 109.4(4) . . ?
C33 C30 C29 110.7(4) . . ?
C33 C30 C31 109.0(4) . . ?
C31 C30 C29 108.9(4) . . ?
C27 C22 C21 119.9(5) . . ?
C23 C22 C27 117.5(5) . . ?
C23 C22 C21 122.6(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.0 . . ?
C8 C12 C11 112.1(3) . . ?
C8 C12 C9 108.4(4) . . ?
C8 C12 C10 109.2(4) . . ?
C11 C12 C9 108.3(4) . . ?
C10 C12 C11 108.8(4) . . ?
C10 C12 C9 110.0(4) . . ?
C6 C3 C2 110.0(4) . . ?
C4 C3 C6 109.7(4) . . ?
C4 C3 C2 110.2(3) . . ?
C4 C3 C5 107.3(5) . . ?
C5 C3 C6 109.2(5) . . ?
C5 C3 C2 110.4(4) . . ?
C8 C7 H7 117.0 . . ?
C2 C7 C8 126.0(3) . . ?
C2 C7 H7 117.0 . . ?
C8 C13 H13 119.8 . . ?
C8 C13 C14 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C40 C35 C36 122.5(4) . . ?
C40 C35 C34 118.7(3) . . ?
C34 C35 C36 118.8(3) . . ?
C45 C44 H44 119.4 . . ?
C45 C44 C43 121.2(4) . . ?
C43 C44 H44 119.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C29 C34 C35 125.8(4) . . ?
C29 C34 H34 117.1 . . ?
C35 C34 H34 117.1 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.8(4) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C50 C49 C48 120.8(4) . . ?
C54 C49 C48 120.6(5) . . ?
C54 C49 C50 118.6(5) . . ?
S2 C48 H48A 108.2 . . ?
S2 C48 H48B 108.2 . . ?
C49 C48 S2 116.2(3) . . ?
C49 C48 H48A 108.2 . . ?
C49 C48 H48B 108.2 . . ?
H48A C48 H48B 107.4 . . ?
C47 C42 N2 117.2(3) . . ?
C47 C42 C43 117.2(4) . . ?
C43 C42 N2 125.1(4) . . ?
C12 C9 H9A 109.5 . . ?
C12 C9 H9B 109.5 . . ?
C12 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C41 C40 127.1(4) . . ?
N2 C41 C28 113.4(3) . . ?
C40 C41 C28 119.6(3) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 C49 119.1(6) . . ?
C51 C50 H50 120.5 . . ?
C46 C45 H45 120.1 . . ?
C44 C45 C46 119.7(4) . . ?
C44 C45 H45 120.1 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C49 C54 H54 119.2 . . ?
C53 C54 C49 121.6(6) . . ?
C53 C54 H54 119.2 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(7) . . ?
O2 C28 C29 125.3(4) . . ?
O2 C28 C41 116.1(3) . . ?
C29 C28 C41 118.5(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C46 C47 S2 120.0(3) . . ?
C46 C47 C42 120.8(4) . . ?
C42 C47 S2 119.2(3) . . ?
C22 C27 H27 119.1 . . ?
C26 C27 C22 121.8(6) . . ?
C26 C27 H27 119.1 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C53 C52 C51 119.6(6) . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
C12 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 C18 H18 119.2 . . ?
C17 C18 C19 121.6(4) . . ?
C17 C18 H18 119.2 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.1(6) . . ?
C23 C24 H24 120.0 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.0(6) . . ?
C52 C51 H51 119.5 . . ?
C44 C43 C42 120.3(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C26 C25 C24 119.7(7) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
S1 C21 H21A 110.5 . . ?
S1 C21 H21B 110.5 . . ?
C22 C21 S1 106.4(3) . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C22 C23 C24 120.5(6) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
N1 C14 C1 114.7(3) . . ?
N1 C14 C13 126.0(3) . . ?
C13 C14 C1 119.3(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 120.1(6) . . ?
C52 C53 H53 120.0 . . ?
F1 P1 F2 176.9(4) . . ?
F1 P1 F6 86.4(5) . . ?
F1 P1 F5 89.7(5) . . ?
F1 P1 F4 80.2(6) . . ?
F1 P1 F3 98.4(6) . . ?
F1 P1 F2AA 104.0(6) . . ?
F1 P1 F1AA 95.0(5) . . ?
F1 P1 F0AA 81.6(6) . . ?
F1 P1 F3AA 86.2(6) . . ?
F2 P1 F6 96.6(5) . . ?
F2 P1 F5 87.4(5) . . ?
F2 P1 F4 100.8(6) . . ?
F2 P1 F3 80.4(6) . . ?
F2 P1 F2AA 78.8(5) . . ?
F2 P1 F1AA 83.2(5) . . ?
F2 P1 F0AA 95.5(6) . . ?
F2 P1 F3AA 95.5(6) . . ?
F6 P1 F5 176.0(7) . . ?
F6 P1 F1AA 145.8(6) . . ?
F4 P1 F6 91.6(5) . . ?
F4 P1 F5 88.6(6) . . ?
F4 P1 F1AA 55.3(5) . . ?
F3 P1 F6 91.2(6) . . ?
F3 P1 F5 88.4(5) . . ?
F3 P1 F4 176.7(6) . . ?
F3 P1 F2AA 133.8(6) . . ?
F3 P1 F1AA 122.1(6) . . ?
F3 P1 F0AA 46.9(5) . . ?
F3 P1 F3AA 57.3(5) . . ?
F2AA P1 F6 51.3(5) . . ?
F2AA P1 F5 130.9(6) . . ?
F2AA P1 F4 49.5(5) . . ?
F2AA P1 F1AA 95.7(6) . . ?
F2AA P1 F0AA 173.5(7) . . ?
F2AA P1 F3AA 84.2(5) . . ?
F1AA P1 F5 35.5(4) . . ?
F0AA P1 F6 133.3(6) . . ?
F0AA P1 F5 44.9(5) . . ?
F0AA P1 F4 129.8(6) . . ?
F0AA P1 F1AA 80.4(5) . . ?
F0AA P1 F3AA 99.5(6) . . ?
F3AA P1 F6 34.5(4) . . ?
F3AA P1 F5 144.3(6) . . ?
F3AA P1 F4 125.3(6) . . ?
F3AA P1 F1AA 178.7(7) . . ?
F2AA F6 P1 63.0(6) . . ?
F3AA F6 P1 71.2(10) . . ?
F3AA F6 F2AA 130.3(15) . . ?
F1AA F5 P1 70.3(9) . . ?
F1AA F5 F0AA 134.7(14) . . ?
F0AA F5 P1 64.5(7) . . ?
F2AA F4 P1 64.7(6) . . ?
F2AA F4 F1AA 114.4(11) . . ?
F1AA F4 P1 63.1(6) . . ?
F0AA F3 P1 66.8(7) . . ?
F0AA F3 F3AA 121.0(11) . . ?
F3AA F3 P1 61.7(6) . . ?
C36 C0AA H0AA 109.5 . . ?
C36 C0AA H0AB 109.5 . . ?
C36 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C36 C1AA H1AA 109.5 . . ?
C36 C1AA H1AB 109.5 . . ?
C36 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C36 C2AA H2AA 109.5 . . ?
C36 C2AA H2AB 109.5 . . ?
C36 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
F6 F2AA P1 65.7(6) . . ?
F4 F2AA P1 65.8(6) . . ?
F4 F2AA F6 116.2(11) . . ?
F5 F1AA P1 74.2(10) . . ?
F5 F1AA F4 130.4(14) . . ?
F4 F1AA P1 61.6(6) . . ?
F5 F0AA P1 70.5(7) . . ?
F5 F0AA F3 129.0(12) . . ?
F3 F0AA P1 66.3(7) . . ?
F6 F3AA P1 74.4(11) . . ?
F6 F3AA F3 134.0(15) . . ?
F3 F3AA P1 61.0(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu S2 C48 C49 -53.6(4) . . . . ?
Cu S2 C47 C46 -163.6(3) . . . . ?
Cu S2 C47 C42 15.2(3) . . . . ?
Cu N1 C15 C20 -55.6(4) . . . . ?
Cu N1 C15 C16 121.6(3) . . . . ?
Cu N1 C14 C1 -8.6(4) . . . . ?
Cu N1 C14 C13 170.2(3) . . . . ?
Cu O1 C1 C2 -164.2(3) . . . . ?
Cu O1 C1 C14 19.9(4) . . . . ?
Cu O2 C28 C29 170.5(3) . . . . ?
Cu O2 C28 C41 -12.6(4) . . . . ?
Cu N2 C42 C47 -17.6(4) . . . . ?
Cu N2 C42 C43 154.6(3) . . . . ?
Cu N2 C41 C40 162.4(3) . . . . ?
Cu N2 C41 C28 -17.4(4) . . . . ?
S1 C20 C19 C18 -176.2(4) . . . . ?
N1 C15 C20 S1 -6.3(5) . . . . ?
N1 C15 C20 C19 177.9(3) . . . . ?
N1 C15 C16 C17 -177.4(4) . . . . ?
C8 C13 C14 N1 -174.3(4) . . . . ?
C8 C13 C14 C1 4.5(5) . . . . ?
O1 C1 C14 N1 -10.5(5) . . . . ?
O1 C1 C14 C13 170.6(3) . . . . ?
N2 C42 C47 S2 -1.7(5) . . . . ?
N2 C42 C47 C46 177.0(4) . . . . ?
N2 C42 C43 C44 -177.3(4) . . . . ?
N2 C41 C28 O2 20.1(5) . . . . ?
N2 C41 C28 C29 -162.8(3) . . . . ?
C15 N1 C14 C1 167.9(3) . . . . ?
C15 N1 C14 C13 -13.3(5) . . . . ?
C15 C20 C19 C18 -0.7(6) . . . . ?
C2 C1 C14 N1 173.3(3) . . . . ?
C2 C1 C14 C13 -5.6(5) . . . . ?
C36 C35 C34 C29 -177.9(4) . . . . ?
C1 C2 C3 C6 -62.6(5) . . . . ?
C1 C2 C3 C4 58.4(5) . . . . ?
C1 C2 C3 C5 176.8(4) . . . . ?
C1 C2 C7 C8 -1.5(6) . . . . ?
C20 S1 C21 C22 176.5(4) . . . . ?
C20 C15 C16 C17 -0.2(6) . . . . ?
C20 C19 C18 C17 0.2(8) . . . . ?
C38 C36 C35 C40 117.3(5) . . . . ?
C38 C36 C35 C34 -60.8(6) . . . . ?
C40 C35 C34 C29 3.9(6) . . . . ?
C40 C41 C28 O2 -159.8(4) . . . . ?
C40 C41 C28 C29 17.4(5) . . . . ?
C30 C29 C34 C35 -179.8(4) . . . . ?
C30 C29 C28 O2 -13.7(6) . . . . ?
C30 C29 C28 C41 169.5(3) . . . . ?
C12 C8 C7 C2 -178.7(4) . . . . ?
C12 C8 C13 C14 177.2(4) . . . . ?
C3 C2 C1 O1 7.3(6) . . . . ?
C3 C2 C1 C14 -176.8(3) . . . . ?
C3 C2 C7 C8 179.3(4) . . . . ?
C7 C8 C12 C11 177.3(4) . . . . ?
C7 C8 C12 C9 -63.1(5) . . . . ?
C7 C8 C12 C10 56.7(5) . . . . ?
C7 C8 C13 C14 -1.9(6) . . . . ?
C7 C2 C1 O1 -171.9(4) . . . . ?
C7 C2 C1 C14 4.0(5) . . . . ?
C7 C2 C3 C6 116.5(5) . . . . ?
C7 C2 C3 C4 -122.5(5) . . . . ?
C7 C2 C3 C5 -4.1(6) . . . . ?
C13 C8 C12 C11 -1.7(6) . . . . ?
C13 C8 C12 C9 117.8(5) . . . . ?
C13 C8 C12 C10 -122.4(5) . . . . ?
C13 C8 C7 C2 0.4(6) . . . . ?
C35 C40 C41 N2 170.1(4) . . . . ?
C35 C40 C41 C28 -10.2(6) . . . . ?
C34 C29 C30 C32 -112.5(5) . . . . ?
C34 C29 C30 C33 7.5(6) . . . . ?
C34 C29 C30 C31 127.3(5) . . . . ?
C34 C29 C28 O2 163.3(4) . . . . ?
C34 C29 C28 C41 -13.5(5) . . . . ?
C49 C50 C51 C52 0.8(9) . . . . ?
C49 C54 C53 C52 1.4(9) . . . . ?
C48 S2 C47 C46 89.0(4) . . . . ?
C48 S2 C47 C42 -92.3(3) . . . . ?
C48 C49 C50 C51 179.8(5) . . . . ?
C48 C49 C54 C53 179.1(5) . . . . ?
C42 N2 C41 C40 -3.4(6) . . . . ?
C42 N2 C41 C28 176.8(3) . . . . ?
C41 N2 C42 C47 148.0(4) . . . . ?
C41 N2 C42 C43 -39.7(6) . . . . ?
C41 C40 C35 C36 -178.4(4) . . . . ?
C41 C40 C35 C34 -0.3(6) . . . . ?
C50 C49 C48 S2 96.9(5) . . . . ?
C50 C49 C54 C53 -1.6(8) . . . . ?
C45 C46 C47 S2 178.0(4) . . . . ?
C45 C46 C47 C42 -0.8(7) . . . . ?
C45 C44 C43 C42 2.5(8) . . . . ?
C39 C36 C35 C40 -119.8(5) . . . . ?
C39 C36 C35 C34 62.1(5) . . . . ?
C37 C36 C35 C40 -1.9(6) . . . . ?
C37 C36 C35 C34 180.0(4) . . . . ?
C54 C49 C48 S2 -83.8(5) . . . . ?
C54 C49 C50 C51 0.5(8) . . . . ?
C28 C29 C30 C32 64.2(5) . . . . ?
C28 C29 C30 C33 -175.8(4) . . . . ?
C28 C29 C30 C31 -56.0(5) . . . . ?
C28 C29 C34 C35 3.3(6) . . . . ?
C16 C15 C20 S1 176.6(3) . . . . ?
C16 C15 C20 C19 0.7(6) . . . . ?
C16 C17 C18 C19 0.3(8) . . . . ?
C47 S2 C48 C49 45.2(4) . . . . ?
C47 C46 C45 C44 -2.0(8) . . . . ?
C47 C42 C43 C44 -5.1(6) . . . . ?
C27 C22 C21 S1 -105.7(5) . . . . ?
C27 C22 C23 C24 0.3(8) . . . . ?
C27 C26 C25 C24 0.3(11) . . . . ?
C18 C17 C16 C15 -0.3(8) . . . . ?
C51 C52 C53 C54 -0.1(10) . . . . ?
C43 C44 C45 C46 1.1(8) . . . . ?
C43 C42 C47 S2 -174.6(3) . . . . ?
C43 C42 C47 C46 4.2(6) . . . . ?
C25 C26 C27 C22 0.6(10) . . . . ?
C25 C24 C23 C22 0.6(10) . . . . ?
C21 S1 C20 C15 173.9(3) . . . . ?
C21 S1 C20 C19 -10.5(4) . . . . ?
C21 C22 C27 C26 177.6(5) . . . . ?
C21 C22 C23 C24 -178.1(5) . . . . ?
C23 C22 C27 C26 -0.9(8) . . . . ?
C23 C22 C21 S1 72.7(6) . . . . ?
C23 C24 C25 C26 -0.9(11) . . . . ?
C14 N1 C15 C20 127.8(4) . . . . ?
C14 N1 C15 C16 -55.0(5) . . . . ?
C53 C52 C51 C50 -1.1(10) . . . . ?
P1 F6 F2AA F4 43.7(10) . . . . ?
P1 F6 F3AA F3 14.1(19) . . . . ?
P1 F5 F1AA F4 -27.0(16) . . . . ?
P1 F5 F0AA F3 -33.4(14) . . . . ?
P1 F4 F2AA F6 -43.7(10) . . . . ?
P1 F4 F1AA F5 29.8(18) . . . . ?
P1 F3 F0AA F5 34.6(15) . . . . ?
P1 F3 F3AA F6 -16(2) . . . . ?
F1 P1 F6 F2AA -111.2(8) . . . . ?
F1 P1 F6 F3AA 88.6(13) . . . . ?
F1 P1 F5 F1AA 99.1(12) . . . . ?
F1 P1 F5 F0AA -78.4(9) . . . . ?
F1 P1 F4 F2AA 118.1(8) . . . . ?
F1 P1 F4 F1AA -103.2(7) . . . . ?
F1 P1 F3 F0AA 70.2(8) . . . . ?
F1 P1 F3 F3AA -80.0(7) . . . . ?
F1 P1 F2AA F6 73.5(8) . . . . ?
F1 P1 F2AA F4 -63.7(8) . . . . ?
F1 P1 F1AA F5 -82.4(12) . . . . ?
F1 P1 F1AA F4 74.4(7) . . . . ?
F1 P1 F0AA F5 98.1(9) . . . . ?
F1 P1 F0AA F3 -109.8(9) . . . . ?
F1 P1 F3AA F6 -89.1(13) . . . . ?
F1 P1 F3AA F3 102.4(7) . . . . ?
F2 P1 F6 F2AA 69.9(8) . . . . ?
F2 P1 F6 F3AA -90.2(13) . . . . ?
F2 P1 F5 F1AA -82.0(12) . . . . ?
F2 P1 F5 F0AA 100.5(9) . . . . ?
F2 P1 F4 F2AA -64.9(8) . . . . ?
F2 P1 F4 F1AA 73.8(7) . . . . ?
F2 P1 F3 F0AA -106.9(9) . . . . ?
F2 P1 F3 F3AA 102.9(7) . . . . ?
F2 P1 F2AA F6 -108.0(8) . . . . ?
F2 P1 F2AA F4 114.9(8) . . . . ?
F2 P1 F1AA F5 95.0(12) . . . . ?
F2 P1 F1AA F4 -108.2(7) . . . . ?
F2 P1 F0AA F5 -80.7(9) . . . . ?
F2 P1 F0AA F3 71.4(9) . . . . ?
F2 P1 F3AA F6 93.6(13) . . . . ?
F2 P1 F3AA F3 -74.9(7) . . . . ?
F6 P1 F4 F2AA 32.0(9) . . . . ?
F6 P1 F4 F1AA 170.8(8) . . . . ?
F6 P1 F3 F0AA 156.7(9) . . . . ?
F6 P1 F3 F3AA 6.5(9) . . . . ?
F6 P1 F2AA F4 -137.2(12) . . . . ?
F6 P1 F1AA F5 -173.3(11) . . . . ?
F6 P1 F1AA F4 -16.5(15) . . . . ?
F6 P1 F0AA F5 175.0(9) . . . . ?
F6 P1 F0AA F3 -32.9(13) . . . . ?
F6 P1 F3AA F3 -168.5(16) . . . . ?
F5 P1 F4 F2AA -152.0(9) . . . . ?
F5 P1 F4 F1AA -13.2(9) . . . . ?
F5 P1 F3 F0AA -19.3(9) . . . . ?
F5 P1 F3 F3AA -169.5(8) . . . . ?
F5 P1 F2AA F6 175.6(8) . . . . ?
F5 P1 F2AA F4 38.4(12) . . . . ?
F5 P1 F1AA F4 156.8(15) . . . . ?
F5 P1 F0AA F3 152.1(13) . . . . ?
F5 P1 F3AA F6 -173.3(11) . . . . ?
F5 P1 F3AA F3 18.2(14) . . . . ?
F4 P1 F6 F2AA -31.1(9) . . . . ?
F4 P1 F6 F3AA 168.7(13) . . . . ?
F4 P1 F5 F1AA 18.9(13) . . . . ?
F4 P1 F5 F0AA -158.6(10) . . . . ?
F4 P1 F2AA F6 137.2(12) . . . . ?
F4 P1 F1AA F5 -156.8(15) . . . . ?
F4 P1 F0AA F5 28.3(12) . . . . ?
F4 P1 F0AA F3 -179.6(9) . . . . ?
F4 P1 F3AA F6 -13.9(16) . . . . ?
F4 P1 F3AA F3 177.7(8) . . . . ?
F3 P1 F6 F2AA 150.5(9) . . . . ?
F3 P1 F6 F3AA -9.7(14) . . . . ?
F3 P1 F5 F1AA -162.5(13) . . . . ?
F3 P1 F5 F0AA 20.0(10) . . . . ?
F3 P1 F2AA F6 -43.1(12) . . . . ?
F3 P1 F2AA F4 179.8(9) . . . . ?
F3 P1 F1AA F5 20.8(15) . . . . ?
F3 P1 F1AA F4 177.6(8) . . . . ?
F3 P1 F0AA F5 -152.1(13) . . . . ?
F3 P1 F3AA F6 168.5(16) . . . . ?
C0AA C36 C35 C40 -172.6(15) . . . . ?
C0AA C36 C35 C34 9.3(16) . . . . ?
C1AA C36 C35 C40 -51.4(19) . . . . ?
C1AA C36 C35 C34 130.5(19) . . . . ?
C2AA C36 C35 C40 72.6(16) . . . . ?
C2AA C36 C35 C34 -105.5(16) . . . . ?
F2AA P1 F6 F3AA -160.1(17) . . . . ?
F2AA P1 F5 F1AA -9.3(16) . . . . ?
F2AA P1 F5 F0AA 173.2(9) . . . . ?
F2AA P1 F4 F1AA 138.8(11) . . . . ?
F2AA P1 F3 F0AA -171.1(9) . . . . ?
F2AA P1 F3 F3AA 38.7(11) . . . . ?
F2AA P1 F1AA F5 172.9(12) . . . . ?
F2AA P1 F1AA F4 -30.2(8) . . . . ?
F2AA P1 F3AA F6 15.5(13) . . . . ?
F2AA P1 F3AA F3 -153.0(8) . . . . ?
F2AA F6 F3AA P1 -23.4(18) . . . . ?
F2AA F6 F3AA F3 -9(4) . . . . ?
F2AA F4 F1AA P1 40.9(9) . . . . ?
F2AA F4 F1AA F5 71(2) . . . . ?
F1AA P1 F6 F2AA -17.6(15) . . . . ?
F1AA P1 F6 F3AA -177.7(12) . . . . ?
F1AA P1 F5 F0AA -177.5(17) . . . . ?
F1AA P1 F4 F2AA -138.8(11) . . . . ?
F1AA P1 F3 F0AA -31.2(11) . . . . ?
F1AA P1 F3 F3AA 178.6(8) . . . . ?
F1AA P1 F2AA F6 170.2(9) . . . . ?
F1AA P1 F2AA F4 33.0(9) . . . . ?
F1AA P1 F0AA F5 1.5(10) . . . . ?
F1AA P1 F0AA F3 153.6(10) . . . . ?
F1AA F5 F0AA P1 -3(2) . . . . ?
F1AA F5 F0AA F3 -37(3) . . . . ?
F1AA F4 F2AA P1 -40.2(9) . . . . ?
F1AA F4 F2AA F6 -83.9(15) . . . . ?
F0AA P1 F6 F2AA 173.9(9) . . . . ?
F0AA P1 F6 F3AA 13.7(17) . . . . ?
F0AA P1 F5 F1AA 177.5(17) . . . . ?
F0AA P1 F4 F2AA -171.6(9) . . . . ?
F0AA P1 F4 F1AA -32.8(11) . . . . ?
F0AA P1 F3 F3AA -150.2(12) . . . . ?
F0AA P1 F1AA F5 -1.8(12) . . . . ?
F0AA P1 F1AA F4 155.0(9) . . . . ?
F0AA P1 F3AA F6 -169.9(13) . . . . ?
F0AA P1 F3AA F3 21.6(9) . . . . ?
F0AA F5 F1AA P1 3(2) . . . . ?
F0AA F5 F1AA F4 -24(4) . . . . ?
F0AA F3 F3AA P1 -32.2(12) . . . . ?
F0AA F3 F3AA F6 -48(3) . . . . ?
F3AA P1 F6 F2AA 160.1(17) . . . . ?
F3AA P1 F5 F1AA -177.8(12) . . . . ?
F3AA P1 F5 F0AA 4.7(16) . . . . ?
F3AA P1 F4 F2AA 39.8(11) . . . . ?
F3AA P1 F4 F1AA 178.6(8) . . . . ?
F3AA P1 F3 F0AA 150.2(12) . . . . ?
F3AA P1 F2AA F6 -11.2(9) . . . . ?
F3AA P1 F2AA F4 -148.3(9) . . . . ?
F3AA P1 F0AA F5 -177.2(9) . . . . ?
F3AA P1 F0AA F3 -25.1(10) . . . . ?
F3AA F6 F2AA P1 25(2) . . . . ?
F3AA F6 F2AA F4 69(3) . . . . ?
F3AA F3 F0AA P1 30.7(11) . . . . ?
F3AA F3 F0AA F5 65(2) . . . . ?

_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_2-100k
_database_code_depnum_ccdc_archive 'CCDC 1866837'
_audit_update_record             
;
2018-11-12 deposited with the CCDC.
2018-12-21 downloaded from the CCDC.
;
_audit_creation_date             2018-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H62 Cu N2 O2 S2, F6 P'
_chemical_formula_sum            'C54 H62 Cu F6 N2 O2 P S2'
_chemical_formula_weight         1043.68
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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                   9.9338(8)
_cell_length_b                   13.5539(11)
_cell_length_c                   19.4159(17)
_cell_angle_alpha                94.070(2)
_cell_angle_beta                 103.437(2)
_cell_angle_gamma                92.262(2)
_cell_volume                     2532.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5096
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.499
_cell_measurement_theta_min      1.082
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.941
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.1228
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13978
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.509
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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                5095
_reflns_number_total             9270
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         9270
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0740
_refine_ls_restrained_S_all      1.021
_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)+(0.0830P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.2016
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-F2AA \\sim P1-F12 \\sim P1-F0AA \\sim P1-F1AA \\sim P1-F3AA \\sim P1-F4AA
\\sim P1-F6 \\sim P1-F4 \\sim P1-
 F2 \\sim P1-F1 \\sim P1-F5 \\sim P1-F3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C0AA) = Uanis(C38)
Uanis(C1AA) = Uanis(C39)
Uanis(C37) = Uanis(C2AA)
Uanis(F3AA) = Uanis(F2)
Uanis(F4AA) = Uanis(F5)
4. Others
 Sof(F2AA)=Sof(F0AA)=Sof(F1AA)=Sof(F12)=Sof(F4AA)=Sof(F3AA)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Fixed Sof: C38(0.89) H38A(0.89) H38B(0.89) H38C(0.89) C37(0.89) H37A(0.89)
 H37B(0.89) H37C(0.89) C39(0.89) H39A(0.89) H39B(0.89) H39C(0.89) C2AA(0.11)
 H2AA(0.11) H2AB(0.11) H2AC(0.11) C0AA(0.11) H0AA(0.11) H0AB(0.11) H0AC(0.11)
 C1AA(0.11) H1AA(0.11) H1AB(0.11) H1AC(0.11)
5.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C21(H21A,H21B)
5.b Me refined with riding coordinates:
 C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C10(H10A,H10B,H10C), C12(H12A,
 H12B,H12C), C11(H11A,H11B,H11C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,
 H6C), C2AA(H2AA,H2AB,H2AC), C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC)
5.c Aromatic/amide H refined with riding coordinates:
 C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C46(H46), C45(H45),
 C44(H44), C43(H43), C40(H40), C34(H34), C27(H27), C26(H26), C25(H25), C24(H24),
  C23(H23), C19(H19), C18(H18), C17(H17), C16(H16), C13(H13), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C50 C 0.8578(7) 0.5164(5) 0.7293(4) 0.0483(17) Uani 1 1 d . . . . .
H50 H 0.916140 0.502376 0.771939 0.058 Uiso 1 1 calc R . . . .
C51 C 0.9084(7) 0.5186(5) 0.6696(4) 0.0539(19) Uani 1 1 d . . . . .
H51 H 1.001021 0.506662 0.672356 0.065 Uiso 1 1 calc R . . . .
C52 C 0.8249(8) 0.5380(5) 0.6059(4) 0.0548(19) Uani 1 1 d . . . . .
H52 H 0.860113 0.538859 0.565570 0.066 Uiso 1 1 calc R . . . .
C53 C 0.6895(8) 0.5561(5) 0.6024(4) 0.0519(18) Uani 1 1 d . . . . .
H53 H 0.631694 0.568642 0.559240 0.062 Uiso 1 1 calc R . . . .
C54 C 0.6377(7) 0.5558(4) 0.6627(3) 0.0464(17) Uani 1 1 d . . . . .
H54 H 0.545735 0.569829 0.659830 0.056 Uiso 1 1 calc R . . . .
C49 C 0.7209(6) 0.5349(4) 0.7272(3) 0.0340(14) Uani 1 1 d . . . . .
C48 C 0.6625(7) 0.5340(4) 0.7914(3) 0.0414(16) Uani 1 1 d . . . . .
H48A H 0.601726 0.588299 0.791110 0.050 Uiso 1 1 calc R . . . .
H48B H 0.738113 0.545994 0.833317 0.050 Uiso 1 1 calc R . . . .
C47 C 0.4584(6) 0.3899(4) 0.7119(3) 0.0317(13) Uani 1 1 d . . . . .
C46 C 0.3281(6) 0.4271(5) 0.6931(3) 0.0428(16) Uani 1 1 d . . . . .
H46 H 0.296737 0.467769 0.726013 0.051 Uiso 1 1 calc R . . . .
C45 C 0.2439(6) 0.4043(5) 0.6255(3) 0.0431(16) Uani 1 1 d . . . . .
H45 H 0.158585 0.432178 0.612301 0.052 Uiso 1 1 calc R . . . .
C44 C 0.2870(7) 0.3418(5) 0.5796(3) 0.0442(16) Uani 1 1 d . . . . .
H44 H 0.228110 0.323762 0.535385 0.053 Uiso 1 1 calc R . . . .
C43 C 0.4170(6) 0.3030(4) 0.5961(3) 0.0382(15) Uani 1 1 d . . . . .
H43 H 0.444044 0.259813 0.563087 0.046 Uiso 1 1 calc R . . . .
C42 C 0.5077(6) 0.3291(4) 0.6627(3) 0.0330(14) Uani 1 1 d . . . . .
C41 C 0.7270(6) 0.2743(4) 0.6466(3) 0.0320(14) Uani 1 1 d . . . . .
C40 C 0.7098(6) 0.2927(4) 0.5735(3) 0.0342(14) Uani 1 1 d . . . . .
H40 H 0.637238 0.329206 0.551266 0.041 Uiso 1 1 calc R . . . .
C35 C 0.8010(6) 0.2561(4) 0.5369(3) 0.0288(13) Uani 1 1 d . . . . .
C36 C 0.7879(6) 0.2720(4) 0.4578(3) 0.0319(13) Uani 1 1 d . . . . .
C38 C 0.6672(7) 0.3355(5) 0.4279(3) 0.0378(17) Uani 0.89 1 d . . P A 1
H38A H 0.679533 0.398834 0.454697 0.057 Uiso 0.89 1 calc R . P A 1
H38B H 0.664808 0.344690 0.379018 0.057 Uiso 0.89 1 calc R . P A 1
H38C H 0.581619 0.302837 0.431048 0.057 Uiso 0.89 1 calc R . P A 1
C37 C 0.9206(7) 0.3278(5) 0.4502(3) 0.0424(18) Uani 0.89 1 d . . P A 1
H37A H 0.932132 0.390742 0.477528 0.064 Uiso 0.89 1 calc R . P A 1
H37B H 0.999001 0.289521 0.467288 0.064 Uiso 0.89 1 calc R . P A 1
H37C H 0.913681 0.337994 0.401134 0.064 Uiso 0.89 1 calc R . P A 1
C39 C 0.7675(8) 0.1724(5) 0.4152(3) 0.0439(18) Uani 0.89 1 d . . P A 1
H39A H 0.842888 0.132229 0.433744 0.066 Uiso 0.89 1 calc R . P A 1
H39B H 0.681766 0.139966 0.418399 0.066 Uiso 0.89 1 calc R . P A 1
H39C H 0.764956 0.181819 0.366368 0.066 Uiso 0.89 1 calc R . P A 1
C34 C 0.9116(6) 0.1994(4) 0.5727(3) 0.0319(13) Uani 1 1 d . . . . .
H34 H 0.968643 0.171782 0.545571 0.038 Uiso 1 1 calc R . . . .
C29 C 0.9400(6) 0.1826(4) 0.6426(3) 0.0320(14) Uani 1 1 d . . . . .
C30 C 1.0589(6) 0.1193(4) 0.6780(3) 0.0377(15) Uani 1 1 d . . . . .
C31 C 1.1679(6) 0.1836(5) 0.7342(3) 0.0459(17) Uani 1 1 d . . . . .
H31A H 1.205665 0.235606 0.712035 0.069 Uiso 1 1 calc R . . . .
H31B H 1.125198 0.211941 0.770001 0.069 Uiso 1 1 calc R . . . .
H31C H 1.240874 0.143285 0.755802 0.069 Uiso 1 1 calc R . . . .
C32 C 1.1313(7) 0.0737(5) 0.6232(3) 0.0528(19) Uani 1 1 d . . . . .
H32A H 1.170154 0.125513 0.601204 0.079 Uiso 1 1 calc R . . . .
H32B H 1.203869 0.034208 0.646214 0.079 Uiso 1 1 calc R . . . .
H32C H 1.065271 0.032751 0.587600 0.079 Uiso 1 1 calc R . . . .
C33 C 0.9978(7) 0.0362(5) 0.7124(3) 0.0486(17) Uani 1 1 d . . . . .
H33A H 0.952033 0.064177 0.747044 0.073 Uiso 1 1 calc R . . . .
H33B H 0.932124 -0.004662 0.676627 0.073 Uiso 1 1 calc R . . . .
H33C H 1.070722 -0.003206 0.735241 0.073 Uiso 1 1 calc R . . . .
C28 C 0.8529(6) 0.2296(4) 0.6837(3) 0.0304(13) Uani 1 1 d . . . . .
C27 C 0.6059(7) 0.0009(5) 0.6042(4) 0.0529(19) Uani 1 1 d . . . . .
H27 H 0.563164 0.060731 0.603708 0.063 Uiso 1 1 calc R . . . .
C26 C 0.6770(8) -0.0268(6) 0.5509(3) 0.062(2) Uani 1 1 d . . . . .
H26 H 0.680383 0.014830 0.515152 0.075 Uiso 1 1 calc R . . . .
C25 C 0.7403(8) -0.1144(6) 0.5520(4) 0.059(2) Uani 1 1 d . . . . .
H25 H 0.788326 -0.131960 0.517642 0.071 Uiso 1 1 calc R . . . .
C24 C 0.7332(7) -0.1759(5) 0.6036(4) 0.0515(18) Uani 1 1 d . . . . .
H24 H 0.776249 -0.235568 0.603834 0.062 Uiso 1 1 calc R . . . .
C23 C 0.6636(6) -0.1518(5) 0.6555(3) 0.0430(16) Uani 1 1 d . . . . .
H23 H 0.658720 -0.195745 0.689599 0.052 Uiso 1 1 calc R . . . .
C22 C 0.6005(6) -0.0621(5) 0.6572(3) 0.0382(15) Uani 1 1 d . . . . .
C21 C 0.5324(6) -0.0324(4) 0.7171(3) 0.0423(16) Uani 1 1 d . . . . .
H21A H 0.523525 -0.088061 0.744796 0.051 Uiso 1 1 calc R . . . .
H21B H 0.441001 -0.009135 0.698513 0.051 Uiso 1 1 calc R . . . .
C20 C 0.5675(5) 0.0909(4) 0.8429(3) 0.0282(13) Uani 1 1 d . . . . .
C19 C 0.4568(6) 0.0357(4) 0.8554(3) 0.0349(14) Uani 1 1 d . . . . .
H19 H 0.415024 -0.017414 0.823625 0.042 Uiso 1 1 calc R . . . .
C18 C 0.4085(6) 0.0599(5) 0.9153(3) 0.0418(16) Uani 1 1 d . . . . .
H18 H 0.333333 0.022865 0.923046 0.050 Uiso 1 1 calc R . . . .
C17 C 0.4682(6) 0.1369(4) 0.9638(3) 0.0410(15) Uani 1 1 d . . . . .
H17 H 0.433814 0.151852 1.003707 0.049 Uiso 1 1 calc R . . . .
C16 C 0.5802(6) 0.1921(4) 0.9526(3) 0.0359(14) Uani 1 1 d . . . . .
H16 H 0.621387 0.244422 0.985207 0.043 Uiso 1 1 calc R . . . .
C15 C 0.6308(5) 0.1702(4) 0.8936(3) 0.0279(13) Uani 1 1 d . . . . .
C14 C 0.8580(6) 0.2457(4) 0.9278(3) 0.0275(13) Uani 1 1 d . . . . .
C13 C 0.8988(6) 0.1935(4) 0.9900(3) 0.0261(12) Uani 1 1 d . . . . .
H13 H 0.837256 0.146896 1.000834 0.031 Uiso 1 1 calc R . . . .
C8 C 1.0273(6) 0.2118(4) 1.0333(3) 0.0301(13) Uani 1 1 d . . . . .
C9 C 1.0807(6) 0.1553(4) 1.0985(3) 0.0364(15) Uani 1 1 d . . . . .
C10 C 0.9744(6) 0.0738(5) 1.1066(3) 0.0469(18) Uani 1 1 d . . . . .
H10A H 0.889966 0.103085 1.110803 0.070 Uiso 1 1 calc R . . . .
H10B H 0.955906 0.026967 1.065549 0.070 Uiso 1 1 calc R . . . .
H10C H 1.011041 0.040510 1.148323 0.070 Uiso 1 1 calc R . . . .
C12 C 1.2123(6) 0.1076(5) 1.0919(4) 0.056(2) Uani 1 1 d . . . . .
H12A H 1.246032 0.071981 1.132920 0.084 Uiso 1 1 calc R . . . .
H12B H 1.193589 0.062479 1.049963 0.084 Uiso 1 1 calc R . . . .
H12C H 1.280916 0.157788 1.088711 0.084 Uiso 1 1 calc R . . . .
C11 C 1.1089(7) 0.2292(5) 1.1640(3) 0.0514(18) Uani 1 1 d . . . . .
H11A H 1.024487 0.259072 1.167595 0.077 Uiso 1 1 calc R . . . .
H11B H 1.143511 0.195347 1.205773 0.077 Uiso 1 1 calc R . . . .
H11C H 1.176498 0.279716 1.159934 0.077 Uiso 1 1 calc R . . . .
C7 C 1.1228(6) 0.2866(4) 1.0169(3) 0.0329(14) Uani 1 1 d . . . . .
H7 H 1.209668 0.297334 1.047884 0.039 Uiso 1 1 calc R . . . .
C2 C 1.0951(6) 0.3413(4) 0.9604(3) 0.0338(14) Uani 1 1 d . . . . .
C3 C 1.1983(6) 0.4176(5) 0.9439(3) 0.0393(15) Uani 1 1 d . . . . .
C4 C 1.2201(7) 0.3941(5) 0.8693(3) 0.0492(17) Uani 1 1 d . . . . .
H4A H 1.132994 0.394300 0.835110 0.074 Uiso 1 1 calc R . . . .
H4B H 1.283898 0.443191 0.859486 0.074 Uiso 1 1 calc R . . . .
H4C H 1.256994 0.329939 0.866263 0.074 Uiso 1 1 calc R . . . .
C5 C 1.1451(7) 0.5223(4) 0.9514(4) 0.0497(18) Uani 1 1 d . . . . .
H5A H 1.056507 0.525196 0.918916 0.075 Uiso 1 1 calc R . . . .
H5B H 1.135967 0.536915 0.999132 0.075 Uiso 1 1 calc R . . . .
H5C H 1.209748 0.570089 0.940733 0.075 Uiso 1 1 calc R . . . .
C6 C 1.3385(7) 0.4165(6) 0.9961(4) 0.062(2) Uani 1 1 d . . . . .
H6A H 1.327816 0.431145 1.043613 0.093 Uiso 1 1 calc R . . . .
H6B H 1.374579 0.352219 0.992254 0.093 Uiso 1 1 calc R . . . .
H6C H 1.401483 0.465471 0.985478 0.093 Uiso 1 1 calc R . . . .
C1 C 0.9551(5) 0.3269(4) 0.9139(3) 0.0276(13) Uani 1 1 d . . . . .
N2 N 0.6374(5) 0.2908(3) 0.6871(2) 0.0319(11) Uani 1 1 d . . . . .
N1 N 0.7417(4) 0.2295(3) 0.8792(2) 0.0252(10) Uani 1 1 d . . . . .
O2 O 0.8803(4) 0.2406(3) 0.7500(2) 0.0393(10) Uani 1 1 d . . . . .
O1 O 0.9094(4) 0.3802(3) 0.86623(19) 0.0353(10) Uani 1 1 d . . . . .
F1 F 0.4300(7) 0.7098(6) 0.7547(3) 0.082(2) Uani 0.854(9) 1 d D . P B 1
F2 F 0.3982(6) 0.6213(4) 0.8448(4) 0.0630(18) Uani 0.854(9) 1 d D . P B 1
F3 F 0.2182(7) 0.6559(4) 0.7599(4) 0.095(3) Uani 0.854(9) 1 d D . P B 1
F4 F 0.2522(7) 0.7314(5) 0.8695(3) 0.084(3) Uani 0.854(9) 1 d D . P B 1
F5 F 0.2804(6) 0.8181(4) 0.7779(3) 0.0540(15) Uani 0.854(9) 1 d D . P B 1
F6 F 0.4650(6) 0.7824(4) 0.8626(4) 0.089(2) Uani 0.854(9) 1 d D . P B 1
P1 P 0.33849(17) 0.72040(12) 0.81217(8) 0.0381(4) Uani 1 1 d D . . . .
S2 S 0.56391(15) 0.41733(11) 0.79889(8) 0.0342(4) Uani 1 1 d . . . . .
S1 S 0.64548(16) 0.06583(11) 0.77087(8) 0.0361(4) Uani 1 1 d . . . . .
Cu1 Cu 0.71462(7) 0.29338(5) 0.78916(4) 0.0338(2) Uani 1 1 d . . . . .
F2AA F 0.346(3) 0.8048(17) 0.8742(12) 0.061(10) Uiso 0.146(9) 1 d D . P B 2
F0AA F 0.330(4) 0.644(2) 0.7462(14) 0.075(12) Uani 0.146(9) 1 d D . P B 2
F1AA F 0.481(2) 0.759(2) 0.801(2) 0.061(10) Uani 0.146(9) 1 d D . P B 2
F12 F 0.1911(19) 0.686(2) 0.821(2) 0.059(10) Uiso 0.146(9) 1 d D . P B 2
C2AA C 0.662(6) 0.203(4) 0.418(3) 0.0424(18) Uani 0.11 1 d . . P A 2
H2AA H 0.680938 0.135686 0.426901 0.064 Uiso 0.11 1 calc R . P A 2
H2AB H 0.581804 0.220588 0.435260 0.064 Uiso 0.11 1 calc R . P A 2
H2AC H 0.644572 0.210543 0.368269 0.064 Uiso 0.11 1 calc R . P A 2
C0AA C 0.923(5) 0.228(4) 0.437(3) 0.0378(17) Uani 0.11 1 d . . P A 2
H0AA H 0.922034 0.158177 0.440260 0.057 Uiso 0.11 1 calc R . P A 2
H0AB H 0.922745 0.241859 0.388579 0.057 Uiso 0.11 1 calc R . P A 2
H0AC H 1.005422 0.259403 0.468091 0.057 Uiso 0.11 1 calc R . P A 2
C1AA C 0.784(6) 0.381(4) 0.453(3) 0.0439(18) Uani 0.11 1 d . . P A 2
H1AA H 0.776095 0.395123 0.404592 0.066 Uiso 0.11 1 calc R . P A 2
H1AB H 0.706198 0.404465 0.469139 0.066 Uiso 0.11 1 calc R . P A 2
H1AC H 0.868172 0.412663 0.482250 0.066 Uiso 0.11 1 calc R . P A 2
F4AA F 0.229(3) 0.780(2) 0.7617(17) 0.0540(15) Uani 0.146(9) 1 d D . P B 2
F3AA F 0.435(4) 0.657(3) 0.865(2) 0.0630(18) Uani 0.146(9) 1 d D . P B 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
C50 C51 1.369(9) . ?
C50 C49 1.384(8) . ?
C51 C52 1.369(10) . ?
C52 C53 1.364(9) . ?
C53 C54 1.384(9) . ?
C54 C49 1.386(8) . ?
C49 C48 1.492(8) . ?
C48 S2 1.859(6) . ?
C47 C46 1.386(8) . ?
C47 C42 1.403(8) . ?
C47 S2 1.774(6) . ?
C46 C45 1.388(8) . ?
C45 C44 1.340(8) . ?
C44 C43 1.390(8) . ?
C43 C42 1.406(8) . ?
C42 N2 1.400(7) . ?
C41 C40 1.430(8) . ?
C41 C28 1.467(8) . ?
C41 N2 1.334(7) . ?
C40 C35 1.363(7) . ?
C35 C36 1.541(7) . ?
C35 C34 1.439(7) . ?
C36 C38 1.531(8) . ?
C36 C37 1.536(8) . ?
C36 C39 1.514(8) . ?
C36 C2AA 1.54(5) . ?
C36 C0AA 1.62(5) . ?
C36 C1AA 1.48(6) . ?
C34 C29 1.359(7) . ?
C29 C30 1.546(8) . ?
C29 C28 1.444(8) . ?
C30 C31 1.537(8) . ?
C30 C32 1.527(8) . ?
C30 C33 1.525(8) . ?
C28 O2 1.249(6) . ?
C27 C26 1.420(10) . ?
C27 C22 1.392(8) . ?
C26 C25 1.365(10) . ?
C25 C24 1.360(9) . ?
C24 C23 1.375(8) . ?
C23 C22 1.391(8) . ?
C22 C21 1.514(8) . ?
C21 S1 1.807(6) . ?
C20 C19 1.383(7) . ?
C20 C15 1.424(7) . ?
C20 S1 1.769(6) . ?
C19 C18 1.382(8) . ?
C18 C17 1.370(8) . ?
C17 C16 1.384(8) . ?
C16 C15 1.373(7) . ?
C15 N1 1.429(7) . ?
C14 C13 1.429(7) . ?
C14 C1 1.514(7) . ?
C14 N1 1.311(6) . ?
C13 C8 1.358(7) . ?
C8 C9 1.525(8) . ?
C8 C7 1.464(7) . ?
C9 C10 1.540(8) . ?
C9 C12 1.509(8) . ?
C9 C11 1.527(8) . ?
C7 C2 1.348(8) . ?
C2 C3 1.530(8) . ?
C2 C1 1.469(7) . ?
C3 C4 1.528(8) . ?
C3 C5 1.543(8) . ?
C3 C6 1.522(8) . ?
C1 O1 1.229(6) . ?
N2 Cu1 1.949(5) . ?
N1 Cu1 1.973(4) . ?
O2 Cu1 2.096(4) . ?
O1 Cu1 2.365(4) . ?
F1 P1 1.597(5) . ?
F2 P1 1.603(5) . ?
F3 P1 1.565(5) . ?
F4 P1 1.557(5) . ?
F5 P1 1.592(4) . ?
F6 P1 1.572(5) . ?
P1 F2AA 1.587(14) . ?
P1 F0AA 1.574(13) . ?
P1 F1AA 1.552(13) . ?
P1 F12 1.571(14) . ?
P1 F4AA 1.573(14) . ?
P1 F3AA 1.567(15) . ?
S2 Cu1 2.3205(17) . ?

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
C51 C50 C49 120.9(6) . . ?
C52 C51 C50 121.0(7) . . ?
C53 C52 C51 119.2(7) . . ?
C52 C53 C54 120.3(7) . . ?
C53 C54 C49 120.9(7) . . ?
C50 C49 C54 117.6(6) . . ?
C50 C49 C48 122.3(6) . . ?
C54 C49 C48 120.0(6) . . ?
C49 C48 S2 115.1(4) . . ?
C46 C47 C42 120.4(5) . . ?
C46 C47 S2 120.4(5) . . ?
C42 C47 S2 119.2(4) . . ?
C47 C46 C45 120.6(6) . . ?
C44 C45 C46 119.3(6) . . ?
C45 C44 C43 122.0(6) . . ?
C44 C43 C42 120.0(6) . . ?
C47 C42 C43 117.5(5) . . ?
N2 C42 C47 116.7(5) . . ?
N2 C42 C43 125.4(5) . . ?
C40 C41 C28 119.7(5) . . ?
N2 C41 C40 127.1(5) . . ?
N2 C41 C28 113.1(5) . . ?
C35 C40 C41 119.2(6) . . ?
C40 C35 C36 122.1(5) . . ?
C40 C35 C34 119.1(5) . . ?
C34 C35 C36 118.9(5) . . ?
C35 C36 C2AA 104(2) . . ?
C35 C36 C0AA 107.0(18) . . ?
C38 C36 C35 112.6(5) . . ?
C38 C36 C37 106.7(5) . . ?
C37 C36 C35 108.7(5) . . ?
C39 C36 C35 109.2(5) . . ?
C39 C36 C38 109.1(5) . . ?
C39 C36 C37 110.4(5) . . ?
C2AA C36 C0AA 107(3) . . ?
C1AA C36 C35 106(2) . . ?
C1AA C36 C2AA 120(3) . . ?
C1AA C36 C0AA 112(3) . . ?
C29 C34 C35 125.7(5) . . ?
C34 C29 C30 123.5(5) . . ?
C34 C29 C28 115.7(5) . . ?
C28 C29 C30 120.8(5) . . ?
C31 C30 C29 110.5(5) . . ?
C32 C30 C29 110.9(5) . . ?
C32 C30 C31 107.9(5) . . ?
C33 C30 C29 108.5(5) . . ?
C33 C30 C31 110.2(5) . . ?
C33 C30 C32 108.8(5) . . ?
C29 C28 C41 119.0(5) . . ?
O2 C28 C41 116.1(5) . . ?
O2 C28 C29 124.7(5) . . ?
C22 C27 C26 119.6(6) . . ?
C25 C26 C27 120.0(6) . . ?
C24 C25 C26 119.9(7) . . ?
C25 C24 C23 121.5(7) . . ?
C24 C23 C22 120.4(6) . . ?
C27 C22 C21 120.9(6) . . ?
C23 C22 C27 118.6(6) . . ?
C23 C22 C21 120.5(6) . . ?
C22 C21 S1 105.5(4) . . ?
C19 C20 C15 118.7(5) . . ?
C19 C20 S1 124.8(4) . . ?
C15 C20 S1 116.4(4) . . ?
C18 C19 C20 119.6(5) . . ?
C17 C18 C19 121.9(6) . . ?
C18 C17 C16 119.2(6) . . ?
C15 C16 C17 120.5(6) . . ?
C20 C15 N1 118.5(5) . . ?
C16 C15 C20 120.1(5) . . ?
C16 C15 N1 121.3(5) . . ?
C13 C14 C1 119.3(5) . . ?
N1 C14 C13 125.8(5) . . ?
N1 C14 C1 114.9(5) . . ?
C8 C13 C14 120.1(5) . . ?
C13 C8 C9 123.1(5) . . ?
C13 C8 C7 119.8(5) . . ?
C7 C8 C9 117.1(5) . . ?
C8 C9 C10 111.8(5) . . ?
C8 C9 C11 108.0(5) . . ?
C12 C9 C8 109.4(5) . . ?
C12 C9 C10 108.5(5) . . ?
C12 C9 C11 110.3(5) . . ?
C11 C9 C10 108.8(5) . . ?
C2 C7 C8 125.4(5) . . ?
C7 C2 C3 124.1(5) . . ?
C7 C2 C1 116.6(5) . . ?
C1 C2 C3 119.3(5) . . ?
C2 C3 C5 109.6(5) . . ?
C4 C3 C2 110.6(5) . . ?
C4 C3 C5 110.7(5) . . ?
C6 C3 C2 110.5(5) . . ?
C6 C3 C4 107.7(5) . . ?
C6 C3 C5 107.7(5) . . ?
C2 C1 C14 118.6(5) . . ?
O1 C1 C14 117.7(5) . . ?
O1 C1 C2 123.7(5) . . ?
C42 N2 Cu1 118.8(4) . . ?
C41 N2 C42 123.8(5) . . ?
C41 N2 Cu1 115.4(4) . . ?
C15 N1 Cu1 119.9(3) . . ?
C14 N1 C15 119.6(4) . . ?
C14 N1 Cu1 120.4(4) . . ?
C28 O2 Cu1 112.7(4) . . ?
C1 O1 Cu1 107.5(3) . . ?
F1 P1 F2 90.1(3) . . ?
F3 P1 F1 89.5(4) . . ?
F3 P1 F2 89.1(3) . . ?
F3 P1 F5 90.4(3) . . ?
F3 P1 F6 176.9(4) . . ?
F4 P1 F1 178.7(4) . . ?
F4 P1 F2 89.6(3) . . ?
F4 P1 F3 91.7(4) . . ?
F4 P1 F5 91.9(3) . . ?
F4 P1 F6 91.1(4) . . ?
F5 P1 F1 88.5(3) . . ?
F5 P1 F2 178.5(3) . . ?
F6 P1 F1 87.6(4) . . ?
F6 P1 F2 89.6(3) . . ?
F6 P1 F5 90.8(3) . . ?
F0AA P1 F2AA 175.2(18) . . ?
F1AA P1 F2AA 90.5(17) . . ?
F1AA P1 F0AA 87.6(18) . . ?
F1AA P1 F12 177.0(16) . . ?
F1AA P1 F4AA 104.5(19) . . ?
F1AA P1 F3AA 81(2) . . ?
F12 P1 F2AA 88.6(17) . . ?
F12 P1 F0AA 93.0(19) . . ?
F12 P1 F4AA 72.6(18) . . ?
F4AA P1 F2AA 89.2(16) . . ?
F4AA P1 F0AA 87.0(18) . . ?
F3AA P1 F2AA 90(2) . . ?
F3AA P1 F0AA 94(2) . . ?
F3AA P1 F12 102(2) . . ?
F3AA P1 F4AA 174(2) . . ?
C48 S2 Cu1 104.7(2) . . ?
C47 S2 C48 103.2(3) . . ?
C47 S2 Cu1 94.7(2) . . ?
C20 S1 C21 103.3(3) . . ?
N2 Cu1 N1 150.55(19) . . ?
N2 Cu1 O2 79.15(17) . . ?
N2 Cu1 O1 132.68(16) . . ?
N2 Cu1 S2 85.64(14) . . ?
N1 Cu1 O2 100.87(17) . . ?
N1 Cu1 O1 74.63(15) . . ?
N1 Cu1 S2 105.15(13) . . ?
O2 Cu1 O1 77.27(15) . . ?
O2 Cu1 S2 149.66(12) . . ?
S2 Cu1 O1 94.75(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C50 C51 C52 C53 0.4(10) . . . . ?
C50 C49 C48 S2 -98.8(6) . . . . ?
C51 C50 C49 C54 -0.1(9) . . . . ?
C51 C50 C49 C48 -179.5(6) . . . . ?
C51 C52 C53 C54 0.7(10) . . . . ?
C52 C53 C54 C49 -1.6(10) . . . . ?
C53 C54 C49 C50 1.3(9) . . . . ?
C53 C54 C49 C48 -179.3(5) . . . . ?
C54 C49 C48 S2 81.9(6) . . . . ?
C49 C50 C51 C52 -0.7(10) . . . . ?
C49 C48 S2 C47 -45.0(5) . . . . ?
C49 C48 S2 Cu1 53.5(5) . . . . ?
C47 C46 C45 C44 3.3(9) . . . . ?
C47 C42 N2 C41 -146.9(5) . . . . ?
C47 C42 N2 Cu1 16.4(7) . . . . ?
C46 C47 C42 C43 -3.9(8) . . . . ?
C46 C47 C42 N2 -177.0(5) . . . . ?
C46 C47 S2 C48 -89.2(5) . . . . ?
C46 C47 S2 Cu1 164.5(4) . . . . ?
C46 C45 C44 C43 -3.6(10) . . . . ?
C45 C44 C43 C42 0.1(9) . . . . ?
C44 C43 C42 C47 3.6(8) . . . . ?
C44 C43 C42 N2 176.1(5) . . . . ?
C43 C42 N2 C41 40.5(8) . . . . ?
C43 C42 N2 Cu1 -156.2(5) . . . . ?
C42 C47 C46 C45 0.5(9) . . . . ?
C42 C47 S2 C48 91.5(5) . . . . ?
C42 C47 S2 Cu1 -14.8(5) . . . . ?
C41 C40 C35 C36 179.3(5) . . . . ?
C41 C40 C35 C34 0.4(8) . . . . ?
C41 C28 O2 Cu1 12.5(6) . . . . ?
C40 C41 C28 C29 -15.4(8) . . . . ?
C40 C41 C28 O2 160.7(5) . . . . ?
C40 C41 N2 C42 0.8(9) . . . . ?
C40 C41 N2 Cu1 -163.0(4) . . . . ?
C40 C35 C36 C38 2.3(7) . . . . ?
C40 C35 C36 C37 120.3(6) . . . . ?
C40 C35 C36 C39 -119.1(6) . . . . ?
C40 C35 C36 C2AA -73(3) . . . . ?
C40 C35 C36 C0AA 174(2) . . . . ?
C40 C35 C36 C1AA 55(3) . . . . ?
C40 C35 C34 C29 -4.0(9) . . . . ?
C35 C34 C29 C30 178.9(5) . . . . ?
C35 C34 C29 C28 -2.3(8) . . . . ?
C36 C35 C34 C29 177.1(5) . . . . ?
C34 C35 C36 C38 -178.8(5) . . . . ?
C34 C35 C36 C37 -60.8(7) . . . . ?
C34 C35 C36 C39 59.8(7) . . . . ?
C34 C35 C36 C2AA 106(3) . . . . ?
C34 C35 C36 C0AA -7(2) . . . . ?
C34 C35 C36 C1AA -127(3) . . . . ?
C34 C29 C30 C31 115.7(6) . . . . ?
C34 C29 C30 C32 -3.9(8) . . . . ?
C34 C29 C30 C33 -123.4(6) . . . . ?
C34 C29 C28 C41 11.7(7) . . . . ?
C34 C29 C28 O2 -164.0(5) . . . . ?
C29 C28 O2 Cu1 -171.6(4) . . . . ?
C30 C29 C28 C41 -169.5(5) . . . . ?
C30 C29 C28 O2 14.8(8) . . . . ?
C28 C41 C40 C35 9.0(8) . . . . ?
C28 C41 N2 C42 -177.3(5) . . . . ?
C28 C41 N2 Cu1 18.9(6) . . . . ?
C28 C29 C30 C31 -63.1(7) . . . . ?
C28 C29 C30 C32 177.3(5) . . . . ?
C28 C29 C30 C33 57.8(7) . . . . ?
C27 C26 C25 C24 1.2(11) . . . . ?
C27 C22 C21 S1 -69.8(6) . . . . ?
C26 C27 C22 C23 -1.1(9) . . . . ?
C26 C27 C22 C21 176.6(6) . . . . ?
C26 C25 C24 C23 -0.3(11) . . . . ?
C25 C24 C23 C22 -1.2(10) . . . . ?
C24 C23 C22 C27 1.9(9) . . . . ?
C24 C23 C22 C21 -175.8(6) . . . . ?
C23 C22 C21 S1 107.8(5) . . . . ?
C22 C27 C26 C25 -0.4(10) . . . . ?
C22 C21 S1 C20 -175.9(4) . . . . ?
C20 C19 C18 C17 -0.7(9) . . . . ?
C20 C15 N1 C14 -129.5(5) . . . . ?
C20 C15 N1 Cu1 54.4(6) . . . . ?
C19 C20 C15 C16 -1.4(8) . . . . ?
C19 C20 C15 N1 -177.6(5) . . . . ?
C19 C20 S1 C21 7.3(5) . . . . ?
C19 C18 C17 C16 -0.1(9) . . . . ?
C18 C17 C16 C15 0.1(9) . . . . ?
C17 C16 C15 C20 0.6(8) . . . . ?
C17 C16 C15 N1 176.7(5) . . . . ?
C16 C15 N1 C14 54.3(7) . . . . ?
C16 C15 N1 Cu1 -121.7(5) . . . . ?
C15 C20 C19 C18 1.4(8) . . . . ?
C15 C20 S1 C21 -176.9(4) . . . . ?
C14 C13 C8 C9 -176.8(5) . . . . ?
C14 C13 C8 C7 1.2(8) . . . . ?
C14 C1 O1 Cu1 -21.2(5) . . . . ?
C13 C14 C1 C2 7.2(7) . . . . ?
C13 C14 C1 O1 -169.4(5) . . . . ?
C13 C14 N1 C15 13.9(8) . . . . ?
C13 C14 N1 Cu1 -170.1(4) . . . . ?
C13 C8 C9 C10 2.4(8) . . . . ?
C13 C8 C9 C12 122.6(6) . . . . ?
C13 C8 C9 C11 -117.4(6) . . . . ?
C13 C8 C7 C2 -0.3(9) . . . . ?
C8 C7 C2 C3 -178.8(5) . . . . ?
C8 C7 C2 C1 2.9(9) . . . . ?
C9 C8 C7 C2 177.9(6) . . . . ?
C7 C8 C9 C10 -175.7(5) . . . . ?
C7 C8 C9 C12 -55.5(7) . . . . ?
C7 C8 C9 C11 64.6(7) . . . . ?
C7 C2 C3 C4 123.9(6) . . . . ?
C7 C2 C3 C5 -113.8(7) . . . . ?
C7 C2 C3 C6 4.7(9) . . . . ?
C7 C2 C1 C14 -6.2(8) . . . . ?
C7 C2 C1 O1 170.2(6) . . . . ?
C2 C1 O1 Cu1 162.4(4) . . . . ?
C3 C2 C1 C14 175.4(5) . . . . ?
C3 C2 C1 O1 -8.2(8) . . . . ?
C1 C14 C13 C8 -4.7(8) . . . . ?
C1 C14 N1 C15 -166.9(4) . . . . ?
C1 C14 N1 Cu1 9.1(6) . . . . ?
C1 C2 C3 C4 -57.8(7) . . . . ?
C1 C2 C3 C5 64.5(7) . . . . ?
C1 C2 C3 C6 -177.0(5) . . . . ?
N2 C41 C40 C35 -169.0(5) . . . . ?
N2 C41 C28 C29 162.9(5) . . . . ?
N2 C41 C28 O2 -21.1(7) . . . . ?
N1 C14 C13 C8 174.5(5) . . . . ?
N1 C14 C1 C2 -172.0(5) . . . . ?
N1 C14 C1 O1 11.4(7) . . . . ?
S2 C47 C46 C45 -178.7(5) . . . . ?
S2 C47 C42 C43 175.4(4) . . . . ?
S2 C47 C42 N2 2.2(7) . . . . ?
S1 C20 C19 C18 177.1(4) . . . . ?
S1 C20 C15 C16 -177.5(4) . . . . ?
S1 C20 C15 N1 6.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
