# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_20140224f
_database_code_depnum_ccdc_archive 'CCDC 1523808'
_audit_update_record             
;
2016-12-21 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H80 Cu N4 O6 S6'
_chemical_formula_weight         1065.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.6005(12)
_cell_length_b                   17.985(2)
_cell_length_c                   20.191(2)
_cell_angle_alpha                96.412(2)
_cell_angle_beta                 102.067(2)
_cell_angle_gamma                99.808(2)
_cell_volume                     3665.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3421
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      19.47

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1138
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8800
_exptl_absorpt_correction_T_max  0.9147
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20782
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         25.01
_reflns_number_total             12888
_reflns_number_gt                5623
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.016 0.000 0.000 1068 332 ' '
2 0.479 0.452 0.500 6 0 ' '
3 0.523 0.554 0.500 6 0 ' '
_platon_squeeze_details          
;
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12888
_refine_ls_number_parameters     544
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.1692
_refine_ls_wR_factor_gt          0.1617
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.217
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6536(10) 1.0748(5) 0.5445(6) 0.226(5) Uani 1 1 d . . .
H1A H 0.5983 1.0631 0.4990 0.340 Uiso 1 1 calc R . .
H1B H 0.6558 1.1267 0.5632 0.340 Uiso 1 1 calc R . .
H1C H 0.6193 1.0410 0.5730 0.340 Uiso 1 1 calc R . .
C2 C 0.8627(14) 1.0523(7) 0.3163(7) 0.296(8) Uani 1 1 d . . .
H2A H 0.8976 1.0152 0.2915 0.444 Uiso 1 1 calc R . .
H2B H 0.8842 1.1009 0.3016 0.444 Uiso 1 1 calc R . .
H2C H 0.7687 1.0367 0.3075 0.444 Uiso 1 1 calc R . .
C3 C 0.7840(8) 0.9840(4) 0.4789(5) 0.130(3) Uani 1 1 d . . .
C4 C 0.8325(9) 0.9825(5) 0.4246(6) 0.142(3) Uani 1 1 d . . .
C5 C 0.6945(7) 0.8481(4) 0.4145(4) 0.115(2) Uani 1 1 d . . .
C6 C 0.6147(7) 0.7793(4) 0.3868(4) 0.107(2) Uani 1 1 d . . .
C7 C 0.4296(6) 0.6595(3) 0.3563(3) 0.0842(17) Uani 1 1 d . . .
C8 C 0.4856(6) 0.6609(3) 0.2996(3) 0.0858(17) Uani 1 1 d . . .
C9 C 0.4359(6) 0.6068(4) 0.2420(3) 0.0850(17) Uani 1 1 d . . .
H9 H 0.4754 0.6080 0.2051 0.102 Uiso 1 1 calc R . .
C10 C 0.3226(6) 0.6035(4) 0.3553(3) 0.0842(17) Uani 1 1 d . . .
H10 H 0.2871 0.6019 0.3936 0.101 Uiso 1 1 calc R . .
C11 C 0.2674(6) 0.5493(3) 0.2971(3) 0.0762(16) Uani 1 1 d . . .
C12 C 0.3260(6) 0.5502(4) 0.2392(3) 0.0792(16) Uani 1 1 d . . .
C13 C 0.3016(7) 0.4721(4) 0.1280(3) 0.0914(19) Uani 1 1 d . . .
C14 C 0.1975(8) 0.4023(5) 0.0844(4) 0.112(2) Uani 1 1 d . . .
C15 C 0.0755(7) 0.4737(4) 0.3271(4) 0.0893(19) Uani 1 1 d . . .
C16 C -0.0383(7) 0.4069(4) 0.2897(4) 0.102(2) Uani 1 1 d . . .
C17 C 0.7852(12) 0.7295(9) 0.6947(6) 0.300 Uani 1 1 d D . .
H17A H 0.7328 0.7611 0.7134 0.450 Uiso 0.50 1 d PR . .
H17B H 0.8759 0.7466 0.7182 0.450 Uiso 0.50 1 d PRD . .
H17C H 0.7561 0.6775 0.7001 0.450 Uiso 0.50 1 d PR . .
C18 C 0.7754(10) 0.7368(6) 0.6248(5) 0.197 Uani 1 1 d D . .
H18A H 0.8119 0.7891 0.6213 0.236 Uiso 1 1 calc R . .
H18B H 0.6834 0.7255 0.6008 0.236 Uiso 1 1 calc R . .
C19 C 0.8506(8) 0.6815(4) 0.5902(4) 0.133(3) Uani 1 1 d . . .
H19A H 0.9340 0.6807 0.6208 0.160 Uiso 1 1 calc R . .
H19B H 0.7985 0.6300 0.5788 0.160 Uiso 1 1 calc R . .
C20 C 0.8727(7) 0.7119(4) 0.5271(4) 0.109(2) Uani 1 1 d . . .
H20A H 0.9207 0.7643 0.5402 0.131 Uiso 1 1 calc R . .
H20B H 0.7876 0.7129 0.4982 0.131 Uiso 1 1 calc R . .
C21 C 1.4064(10) 0.8052(7) 0.6174(6) 0.237(6) Uani 1 1 d . . .
H21A H 1.4078 0.8381 0.5831 0.356 Uiso 1 1 calc R . .
H21B H 1.4930 0.7954 0.6333 0.356 Uiso 1 1 calc R . .
H21C H 1.3786 0.8294 0.6552 0.356 Uiso 1 1 calc R . .
C22 C 1.3133(9) 0.7320(5) 0.5875(5) 0.151(3) Uani 1 1 d . . .
H22A H 1.3087 0.7005 0.6232 0.181 Uiso 1 1 calc R . .
H22B H 1.3475 0.7053 0.5529 0.181 Uiso 1 1 calc R . .
C23 C 1.1743(8) 0.7412(4) 0.5551(5) 0.142(3) Uani 1 1 d . . .
H23A H 1.1394 0.7679 0.5894 0.170 Uiso 1 1 calc R . .
H23B H 1.1780 0.7722 0.5189 0.170 Uiso 1 1 calc R . .
C24 C 1.0832(7) 0.6656(4) 0.5258(4) 0.109(2) Uani 1 1 d . . .
H24A H 1.0727 0.6377 0.5634 0.131 Uiso 1 1 calc R . .
H24B H 1.1256 0.6366 0.4967 0.131 Uiso 1 1 calc R . .
C25 C 1.1328(11) 0.7437(7) 0.2868(6) 0.252 Uani 1 1 d D . .
H25A H 1.2163 0.7567 0.3193 0.378 Uiso 1 1 calc R . .
H25B H 1.1273 0.7813 0.2566 0.378 Uiso 1 1 calc R . .
H25C H 1.1244 0.6945 0.2605 0.378 Uiso 1 1 calc R . .
C26 C 1.0309(9) 0.7418(6) 0.3218(4) 0.177 Uani 1 1 d D . .
H26A H 0.9474 0.7248 0.2886 0.213 Uiso 1 1 calc R . .
H26B H 1.0332 0.7934 0.3427 0.213 Uiso 1 1 calc R . .
C27 C 1.0358(9) 0.6900(5) 0.3779(4) 0.161(4) Uani 1 1 d . . .
H27A H 1.0038 0.6370 0.3570 0.193 Uiso 1 1 calc R . .
H27B H 1.1258 0.6955 0.4037 0.193 Uiso 1 1 calc R . .
C28 C 0.9535(7) 0.7119(4) 0.4238(4) 0.119(2) Uani 1 1 d . . .
H28A H 0.8645 0.7062 0.3966 0.143 Uiso 1 1 calc R . .
H28B H 0.9849 0.7657 0.4420 0.143 Uiso 1 1 calc R . .
C29 C 0.8770(7) 0.5857(4) 0.4616(4) 0.104(2) Uani 1 1 d . . .
H29A H 0.9271 0.5601 0.4346 0.125 Uiso 1 1 calc R . .
H29B H 0.8762 0.5610 0.5020 0.125 Uiso 1 1 calc R . .
C30 C 0.7383(8) 0.5744(4) 0.4204(4) 0.136(3) Uani 1 1 d . . .
H30A H 0.7363 0.5908 0.3761 0.163 Uiso 1 1 calc R . .
H30B H 0.6869 0.6029 0.4443 0.163 Uiso 1 1 calc R . .
C31 C 0.6855(10) 0.4892(5) 0.4123(6) 0.203(5) Uani 1 1 d D . .
H31A H 0.7334 0.4628 0.3845 0.243 Uiso 1 1 calc R . .
H31B H 0.7026 0.4733 0.4571 0.243 Uiso 1 1 calc R . .
C32 C 0.5473(10) 0.4661(6) 0.3815(8) 0.288 Uani 1 1 d D . .
H32A H 0.5032 0.4426 0.4131 0.432 Uiso 1 1 calc R . .
H32B H 0.5343 0.4302 0.3405 0.432 Uiso 1 1 calc R . .
H32C H 0.5119 0.5100 0.3702 0.432 Uiso 1 1 calc R . .
C33 C 0.7540(13) 0.5552(7) 0.2068(7) 0.244(6) Uani 1 1 d . . .
H33A H 0.6714 0.5196 0.1945 0.365 Uiso 1 1 calc R . .
H33B H 0.7389 0.6060 0.2170 0.365 Uiso 1 1 calc R . .
H33C H 0.8090 0.5427 0.2465 0.365 Uiso 1 1 calc R . .
C34 C 0.8149(14) 0.5517(8) 0.1535(7) 0.241(6) Uani 1 1 d . . .
H34A H 0.9082 0.5726 0.1708 0.289 Uiso 1 1 calc R . .
H34B H 0.7798 0.5831 0.1210 0.289 Uiso 1 1 calc R . .
C35 C 0.7975(12) 0.4716(6) 0.1168(5) 0.182(4) Uani 1 1 d . . .
H35A H 0.8025 0.4369 0.1503 0.218 Uiso 1 1 calc R . .
H35B H 0.8693 0.4689 0.0943 0.218 Uiso 1 1 calc R . .
C36 C 0.6663(9) 0.4451(6) 0.0633(5) 0.134(3) Uani 1 1 d . . .
H36A H 0.5962 0.4586 0.0834 0.161 Uiso 1 1 calc R . .
H36B H 0.6695 0.4727 0.0248 0.161 Uiso 1 1 calc R . .
C37 C 0.8479(17) 0.2707(8) -0.1071(8) 0.354 Uani 1 1 d D . .
H37A H 0.9165 0.2520 -0.1241 0.531 Uiso 1 1 calc R . .
H37B H 0.7727 0.2666 -0.1443 0.531 Uiso 1 1 calc R . .
H37C H 0.8235 0.2410 -0.0734 0.531 Uiso 1 1 calc R . .
C38 C 0.8949(10) 0.3502(7) -0.0759(6) 0.226(5) Uani 1 1 d D . .
H38A H 0.9170 0.3816 -0.1095 0.271 Uiso 1 1 calc R . .
H38B H 0.9721 0.3558 -0.0388 0.271 Uiso 1 1 calc R . .
C39 C 0.7785(10) 0.3728(6) -0.0488(5) 0.181(4) Uani 1 1 d . . .
H39A H 0.7983 0.4276 -0.0344 0.217 Uiso 1 1 calc R . .
H39B H 0.7010 0.3611 -0.0864 0.217 Uiso 1 1 calc R . .
C40 C 0.7457(8) 0.3348(5) 0.0098(4) 0.147(3) Uani 1 1 d . . .
H40A H 0.8238 0.3448 0.0470 0.176 Uiso 1 1 calc R . .
H40B H 0.7218 0.2800 -0.0050 0.176 Uiso 1 1 calc R . .
C41 C 0.2627(16) 0.1793(9) -0.1408(8) 0.326(10) Uani 1 1 d . . .
H41A H 0.1845 0.1772 -0.1756 0.489 Uiso 1 1 calc R . .
H41B H 0.2408 0.1516 -0.1054 0.489 Uiso 1 1 calc R . .
H41C H 0.3249 0.1570 -0.1607 0.489 Uiso 1 1 calc R . .
C42 C 0.3223(14) 0.2611(9) -0.1106(7) 0.218(5) Uani 1 1 d . . .
H42A H 0.2588 0.2839 -0.0912 0.262 Uiso 1 1 calc R . .
H42B H 0.3428 0.2892 -0.1466 0.262 Uiso 1 1 calc R . .
C43 C 0.4486(13) 0.2679(7) -0.0544(6) 0.189(4) Uani 1 1 d . . .
H43A H 0.4288 0.2361 -0.0206 0.226 Uiso 1 1 calc R . .
H43B H 0.5137 0.2483 -0.0748 0.226 Uiso 1 1 calc R . .
C44 C 0.5071(9) 0.3480(6) -0.0184(5) 0.137(3) Uani 1 1 d . . .
H44A H 0.4410 0.3667 0.0019 0.165 Uiso 1 1 calc R . .
H44B H 0.5235 0.3794 -0.0530 0.165 Uiso 1 1 calc R . .
C45 C 0.4069(17) 0.2919(9) 0.2152(7) 0.392 Uani 1 1 d D . .
H45A H 0.4006 0.2621 0.2514 0.588 Uiso 0.50 1 d PR . .
H45B H 0.3312 0.2738 0.1779 0.588 Uiso 0.50 1 d PRD . .
H45C H 0.4107 0.3445 0.2319 0.588 Uiso 0.50 1 d PR . .
C46 C 0.5123(13) 0.2763(8) 0.1828(6) 0.296 Uani 1 1 d D . .
H46A H 0.4946 0.2235 0.1611 0.355 Uiso 1 1 calc R . .
H46B H 0.5963 0.2872 0.2160 0.355 Uiso 1 1 calc R . .
C47 C 0.5111(10) 0.3315(5) 0.1288(5) 0.184(4) Uani 1 1 d D . .
H47A H 0.4264 0.3210 0.0962 0.220 Uiso 1 1 calc R . .
H47B H 0.5296 0.3842 0.1507 0.220 Uiso 1 1 calc R . .
C48 C 0.6180(9) 0.3157(5) 0.0939(4) 0.150(3) Uani 1 1 d . . .
H48A H 0.5996 0.2618 0.0754 0.179 Uiso 1 1 calc R . .
H48B H 0.7009 0.3264 0.1279 0.179 Uiso 1 1 calc R . .
Cu1 Cu 0.11307(8) 0.42826(5) 0.19977(4) 0.0931(3) Uani 1 1 d . . .
N1 N 0.2638(5) 0.4917(3) 0.1856(3) 0.0858(14) Uani 1 1 d . . .
N2 N 0.1541(5) 0.4909(3) 0.2856(2) 0.0838(14) Uani 1 1 d . . .
N3 N 0.9473(6) 0.6681(3) 0.4845(3) 0.0981(16) Uani 1 1 d . . .
N4 N 0.6332(8) 0.3611(4) 0.0371(4) 0.127(2) Uani 1 1 d . . .
O1 O -0.0341(4) 0.3772(3) 0.2302(3) 0.1106(15) Uani 1 1 d . . .
O2 O 0.1017(5) 0.3749(3) 0.1097(2) 0.1195(16) Uani 1 1 d . . .
O3 O -0.1238(5) 0.3864(3) 0.3204(3) 0.1343(18) Uani 1 1 d . . .
O4 O 0.0867(5) 0.5035(2) 0.3870(2) 0.1110(15) Uani 1 1 d . . .
O5 O 0.2170(5) 0.3773(3) 0.0289(3) 0.155(2) Uani 1 1 d . . .
O6 O 0.3977(4) 0.5024(3) 0.1088(2) 0.1088(14) Uani 1 1 d . . .
S1 S 0.8123(3) 1.06350(13) 0.54168(16) 0.1826(12) Uani 1 1 d . . .
S2 S 0.9296(3) 1.05989(13) 0.4025(2) 0.1875(13) Uani 1 1 d . . .
S3 S 0.8076(2) 0.89307(11) 0.37318(14) 0.1458(9) Uani 1 1 d . . .
S4 S 0.6997(2) 0.89619(12) 0.49498(13) 0.1399(8) Uani 1 1 d . . .
S5 S 0.62037(19) 0.73318(10) 0.30640(11) 0.1152(6) Uani 1 1 d . . .
S6 S 0.5031(2) 0.72994(10) 0.42681(10) 0.1113(6) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 S1 1.741(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 S2 1.717(13) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.305(11) . ?
C3 S1 1.741(9) . ?
C3 S4 1.774(9) . ?
C4 S2 1.742(9) . ?
C4 S3 1.761(9) . ?
C5 C6 1.361(8) . ?
C5 S4 1.738(8) . ?
C5 S3 1.740(8) . ?
C6 S6 1.745(7) . ?
C6 S5 1.756(7) . ?
C7 C10 1.377(8) . ?
C7 C8 1.396(8) . ?
C7 S6 1.742(6) . ?
C8 C9 1.375(7) . ?
C8 S5 1.731(6) . ?
C9 C12 1.397(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(7) . ?
C10 H10 0.9300 . ?
C11 N2 1.414(7) . ?
C11 C12 1.435(7) . ?
C12 N1 1.387(7) . ?
C13 O6 1.229(7) . ?
C13 N1 1.337(7) . ?
C13 C14 1.564(9) . ?
C14 O5 1.232(7) . ?
C14 O2 1.279(8) . ?
C15 O4 1.240(7) . ?
C15 N2 1.325(7) . ?
C15 C16 1.546(9) . ?
C16 O3 1.231(7) . ?
C16 O1 1.271(8) . ?
C17 C18 1.414(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.569(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.488(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N3 1.526(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.484(11) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.526(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.505(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N3 1.517(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.408(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.544(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.466(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N3 1.535(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.498(9) . ?
C29 N3 1.515(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.517(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.435(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.367(12) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.507(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.536(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N4 1.500(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.454(9) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.546(11) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.504(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 N4 1.535(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.502(15) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.541(13) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.504(11) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 N4 1.519(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.458(9) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.555(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.503(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 N4 1.500(8) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
Cu1 N2 1.882(5) . ?
Cu1 N1 1.892(5) . ?
Cu1 O1 1.923(4) . ?
Cu1 O2 1.929(4) . ?

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
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 S1 124.4(8) . . ?
C4 C3 S4 117.6(7) . . ?
S1 C3 S4 117.5(6) . . ?
C3 C4 S2 125.4(8) . . ?
C3 C4 S3 116.7(8) . . ?
S2 C4 S3 117.6(6) . . ?
C6 C5 S4 123.9(6) . . ?
C6 C5 S3 121.9(6) . . ?
S4 C5 S3 114.2(4) . . ?
C5 C6 S6 124.1(6) . . ?
C5 C6 S5 120.8(6) . . ?
S6 C6 S5 115.2(4) . . ?
C10 C7 C8 120.2(6) . . ?
C10 C7 S6 123.0(5) . . ?
C8 C7 S6 116.8(5) . . ?
C9 C8 C7 121.1(6) . . ?
C9 C8 S5 122.4(5) . . ?
C7 C8 S5 116.5(5) . . ?
C8 C9 C12 120.0(6) . . ?
C8 C9 H9 120.0 . . ?
C12 C9 H9 120.0 . . ?
C7 C10 C11 120.2(6) . . ?
C7 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 N2 127.9(5) . . ?
C10 C11 C12 119.5(6) . . ?
N2 C11 C12 112.6(5) . . ?
N1 C12 C9 127.5(5) . . ?
N1 C12 C11 113.5(6) . . ?
C9 C12 C11 119.0(6) . . ?
O6 C13 N1 128.7(7) . . ?
O6 C13 C14 123.1(6) . . ?
N1 C13 C14 108.2(6) . . ?
O5 C14 O2 125.6(7) . . ?
O5 C14 C13 116.6(7) . . ?
O2 C14 C13 117.8(6) . . ?
O4 C15 N2 128.0(7) . . ?
O4 C15 C16 122.7(6) . . ?
N2 C15 C16 109.3(6) . . ?
O3 C16 O1 125.7(8) . . ?
O3 C16 C15 117.3(7) . . ?
O1 C16 C15 117.0(6) . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 107.6 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 111.3 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17 C18 C19 111.4(8) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 106.1(6) . . ?
C20 C19 H19A 110.5 . . ?
C18 C19 H19A 110.5 . . ?
C20 C19 H19B 110.5 . . ?
C18 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C19 C20 N3 116.2(5) . . ?
C19 C20 H20A 108.2 . . ?
N3 C20 H20A 108.2 . . ?
C19 C20 H20B 108.2 . . ?
N3 C20 H20B 108.2 . . ?
H20A C20 H20B 107.4 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 C22 C23 114.0(8) . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C22 112.2(7) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 N3 116.7(6) . . ?
C23 C24 H24A 108.1 . . ?
N3 C24 H24A 108.1 . . ?
C23 C24 H24B 108.1 . . ?
N3 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25 C26 C27 115.4(8) . . ?
C25 C26 H26A 108.4 . . ?
C27 C26 H26A 108.4 . . ?
C25 C26 H26B 108.4 . . ?
C27 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
C28 C27 C26 109.1(7) . . ?
C28 C27 H27A 109.9 . . ?
C26 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
C27 C28 N3 117.4(6) . . ?
C27 C28 H28A 108.0 . . ?
N3 C28 H28A 108.0 . . ?
C27 C28 H28B 108.0 . . ?
N3 C28 H28B 108.0 . . ?
H28A C28 H28B 107.2 . . ?
C30 C29 N3 115.1(6) . . ?
C30 C29 H29A 108.5 . . ?
N3 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
N3 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 C31 104.6(7) . . ?
C29 C30 H30A 110.8 . . ?
C31 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
C31 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
C32 C31 C30 114.4(9) . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C33 C34 C35 113.1(12) . . ?
C33 C34 H34A 109.0 . . ?
C35 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C34 C35 C36 113.3(10) . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
N4 C36 C35 114.3(8) . . ?
N4 C36 H36A 108.7 . . ?
C35 C36 H36A 108.7 . . ?
N4 C36 H36B 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C37 C38 C39 104.6(11) . . ?
C37 C38 H38A 110.8 . . ?
C39 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
C39 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?
C40 C39 C38 115.8(8) . . ?
C40 C39 H39A 108.3 . . ?
C38 C39 H39A 108.3 . . ?
C40 C39 H39B 108.3 . . ?
C38 C39 H39B 108.3 . . ?
H39A C39 H39B 107.4 . . ?
C39 C40 N4 114.2(6) . . ?
C39 C40 H40A 108.7 . . ?
N4 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
N4 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C42 C43 111.6(13) . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C42 114.0(11) . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C42 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 N4 118.2(9) . . ?
C43 C44 H44A 107.8 . . ?
N4 C44 H44A 107.8 . . ?
C43 C44 H44B 107.8 . . ?
N4 C44 H44B 107.8 . . ?
H44A C44 H44B 107.1 . . ?
C46 C45 H45A 110.9 . . ?
C46 C45 H45B 101.1 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 116.0 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C45 C46 C47 103.3(9) . . ?
C45 C46 H46A 111.1 . . ?
C47 C46 H46A 111.1 . . ?
C45 C46 H46B 111.1 . . ?
C47 C46 H46B 111.1 . . ?
H46A C46 H46B 109.1 . . ?
C48 C47 C46 104.4(7) . . ?
C48 C47 H47A 110.9 . . ?
C46 C47 H47A 110.9 . . ?
C48 C47 H47B 110.9 . . ?
C46 C47 H47B 110.9 . . ?
H47A C47 H47B 108.9 . . ?
C47 C48 N4 114.4(6) . . ?
C47 C48 H48A 108.6 . . ?
N4 C48 H48A 108.6 . . ?
C47 C48 H48B 108.6 . . ?
N4 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
N2 Cu1 N1 84.3(2) . . ?
N2 Cu1 O1 84.8(2) . . ?
N1 Cu1 O1 169.0(2) . . ?
N2 Cu1 O2 169.2(2) . . ?
N1 Cu1 O2 85.0(2) . . ?
O1 Cu1 O2 106.0(2) . . ?
C13 N1 C12 128.2(5) . . ?
C13 N1 Cu1 116.7(5) . . ?
C12 N1 Cu1 114.9(4) . . ?
C15 N2 C11 129.0(5) . . ?
C15 N2 Cu1 116.3(5) . . ?
C11 N2 Cu1 114.7(4) . . ?
C29 N3 C24 105.9(5) . . ?
C29 N3 C20 111.2(5) . . ?
C24 N3 C20 111.5(5) . . ?
C29 N3 C28 112.3(5) . . ?
C24 N3 C28 112.1(5) . . ?
C20 N3 C28 104.1(5) . . ?
C36 N4 C48 111.0(6) . . ?
C36 N4 C44 105.9(7) . . ?
C48 N4 C44 112.1(7) . . ?
C36 N4 C40 111.3(7) . . ?
C48 N4 C40 104.6(6) . . ?
C44 N4 C40 112.0(6) . . ?
C16 O1 Cu1 112.5(5) . . ?
C14 O2 Cu1 112.1(5) . . ?
C3 S1 C1 102.6(4) . . ?
C2 S2 C4 102.0(5) . . ?
C5 S3 C4 94.3(4) . . ?
C5 S4 C3 93.5(4) . . ?
C8 S5 C6 95.6(3) . . ?
C7 S6 C6 95.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C3 C4 S2 -2.4(15) . . . . ?
S4 C3 C4 S2 -174.6(4) . . . . ?
S1 C3 C4 S3 172.6(4) . . . . ?
S4 C3 C4 S3 0.3(12) . . . . ?
S4 C5 C6 S6 1.5(9) . . . . ?
S3 C5 C6 S6 177.9(4) . . . . ?
S4 C5 C6 S5 -177.6(4) . . . . ?
S3 C5 C6 S5 -1.2(9) . . . . ?
C10 C7 C8 C9 -0.1(9) . . . . ?
S6 C7 C8 C9 178.8(5) . . . . ?
C10 C7 C8 S5 -179.5(5) . . . . ?
S6 C7 C8 S5 -0.6(7) . . . . ?
C7 C8 C9 C12 1.2(9) . . . . ?
S5 C8 C9 C12 -179.4(4) . . . . ?
C8 C7 C10 C11 -1.8(9) . . . . ?
S6 C7 C10 C11 179.3(4) . . . . ?
C7 C10 C11 N2 -176.2(5) . . . . ?
C7 C10 C11 C12 2.6(8) . . . . ?
C8 C9 C12 N1 -179.8(6) . . . . ?
C8 C9 C12 C11 -0.4(9) . . . . ?
C10 C11 C12 N1 178.0(5) . . . . ?
N2 C11 C12 N1 -3.1(7) . . . . ?
C10 C11 C12 C9 -1.5(8) . . . . ?
N2 C11 C12 C9 177.5(5) . . . . ?
O6 C13 C14 O5 1.1(11) . . . . ?
N1 C13 C14 O5 179.4(7) . . . . ?
O6 C13 C14 O2 179.5(7) . . . . ?
N1 C13 C14 O2 -2.2(9) . . . . ?
O4 C15 C16 O3 4.1(10) . . . . ?
N2 C15 C16 O3 -176.6(6) . . . . ?
O4 C15 C16 O1 -174.8(6) . . . . ?
N2 C15 C16 O1 4.5(8) . . . . ?
C17 C18 C19 C20 -161.2(10) . . . . ?
C18 C19 C20 N3 179.0(7) . . . . ?
C21 C22 C23 C24 -179.7(8) . . . . ?
C22 C23 C24 N3 -172.6(6) . . . . ?
C25 C26 C27 C28 161.8(10) . . . . ?
C26 C27 C28 N3 -178.7(7) . . . . ?
N3 C29 C30 C31 -172.8(6) . . . . ?
C29 C30 C31 C32 172.5(10) . . . . ?
C33 C34 C35 C36 82.8(15) . . . . ?
C34 C35 C36 N4 -167.4(8) . . . . ?
C37 C38 C39 C40 67.7(14) . . . . ?
C38 C39 C40 N4 177.7(8) . . . . ?
C41 C42 C43 C44 -175.6(11) . . . . ?
C42 C43 C44 N4 -179.0(8) . . . . ?
C45 C46 C47 C48 -179.2(12) . . . . ?
C46 C47 C48 N4 178.2(9) . . . . ?
O6 C13 N1 C12 -1.8(11) . . . . ?
C14 C13 N1 C12 -180.0(6) . . . . ?
O6 C13 N1 Cu1 -177.3(6) . . . . ?
C14 C13 N1 Cu1 4.5(7) . . . . ?
C9 C12 N1 C13 6.7(10) . . . . ?
C11 C12 N1 C13 -172.6(6) . . . . ?
C9 C12 N1 Cu1 -177.7(5) . . . . ?
C11 C12 N1 Cu1 2.9(6) . . . . ?
N2 Cu1 N1 C13 174.6(5) . . . . ?
O1 Cu1 N1 C13 179.8(10) . . . . ?
O2 Cu1 N1 C13 -4.4(5) . . . . ?
N2 Cu1 N1 C12 -1.5(4) . . . . ?
O1 Cu1 N1 C12 3.8(14) . . . . ?
O2 Cu1 N1 C12 179.5(4) . . . . ?
O4 C15 N2 C11 -3.0(10) . . . . ?
C16 C15 N2 C11 177.8(5) . . . . ?
O4 C15 N2 Cu1 175.5(5) . . . . ?
C16 C15 N2 Cu1 -3.7(6) . . . . ?
C10 C11 N2 C15 -0.7(10) . . . . ?
C12 C11 N2 C15 -179.6(5) . . . . ?
C10 C11 N2 Cu1 -179.2(5) . . . . ?
C12 C11 N2 Cu1 1.9(6) . . . . ?
N1 Cu1 N2 C15 -179.0(5) . . . . ?
O1 Cu1 N2 C15 2.0(4) . . . . ?
O2 Cu1 N2 C15 -173.7(10) . . . . ?
N1 Cu1 N2 C11 -0.3(4) . . . . ?
O1 Cu1 N2 C11 -179.3(4) . . . . ?
O2 Cu1 N2 C11 5.0(14) . . . . ?
C30 C29 N3 C24 179.1(6) . . . . ?
C30 C29 N3 C20 57.8(8) . . . . ?
C30 C29 N3 C28 -58.3(7) . . . . ?
C23 C24 N3 C29 -179.9(6) . . . . ?
C23 C24 N3 C20 -58.8(8) . . . . ?
C23 C24 N3 C28 57.4(8) . . . . ?
C19 C20 N3 C29 58.6(8) . . . . ?
C19 C20 N3 C24 -59.3(8) . . . . ?
C19 C20 N3 C28 179.6(6) . . . . ?
C27 C28 N3 C29 -67.9(9) . . . . ?
C27 C28 N3 C24 51.1(9) . . . . ?
C27 C28 N3 C20 171.7(7) . . . . ?
C35 C36 N4 C48 62.2(9) . . . . ?
C35 C36 N4 C44 -175.8(7) . . . . ?
C35 C36 N4 C40 -53.8(9) . . . . ?
C47 C48 N4 C36 60.2(10) . . . . ?
C47 C48 N4 C44 -58.0(10) . . . . ?
C47 C48 N4 C40 -179.6(8) . . . . ?
C43 C44 N4 C36 -179.6(7) . . . . ?
C43 C44 N4 C48 -58.4(10) . . . . ?
C43 C44 N4 C40 58.8(10) . . . . ?
C39 C40 N4 C36 -60.5(10) . . . . ?
C39 C40 N4 C48 179.6(8) . . . . ?
C39 C40 N4 C44 57.9(10) . . . . ?
O3 C16 O1 Cu1 178.2(6) . . . . ?
C15 C16 O1 Cu1 -3.0(7) . . . . ?
N2 Cu1 O1 C16 0.7(5) . . . . ?
N1 Cu1 O1 C16 -4.5(14) . . . . ?
O2 Cu1 O1 C16 179.9(5) . . . . ?
O5 C14 O2 Cu1 177.2(7) . . . . ?
C13 C14 O2 Cu1 -1.1(8) . . . . ?
N2 Cu1 O2 C14 -2.5(15) . . . . ?
N1 Cu1 O2 C14 2.8(5) . . . . ?
O1 Cu1 O2 C14 -178.0(5) . . . . ?
C4 C3 S1 C1 124.9(10) . . . . ?
S4 C3 S1 C1 -62.9(7) . . . . ?
C3 C4 S2 C2 -136.2(11) . . . . ?
S3 C4 S2 C2 48.9(8) . . . . ?
C6 C5 S3 C4 164.5(7) . . . . ?
S4 C5 S3 C4 -18.8(5) . . . . ?
C3 C4 S3 C5 11.1(9) . . . . ?
S2 C4 S3 C5 -173.5(6) . . . . ?
C6 C5 S4 C3 -164.6(6) . . . . ?
S3 C5 S4 C3 18.8(5) . . . . ?
C4 C3 S4 C5 -11.6(9) . . . . ?
S1 C3 S4 C5 175.6(5) . . . . ?
C9 C8 S5 C6 176.0(5) . . . . ?
C7 C8 S5 C6 -4.6(5) . . . . ?
C5 C6 S5 C8 -172.5(6) . . . . ?
S6 C6 S5 C8 8.3(4) . . . . ?
C10 C7 S6 C6 -175.6(5) . . . . ?
C8 C7 S6 C6 5.5(5) . . . . ?
C5 C6 S6 C7 172.4(6) . . . . ?
S5 C6 S6 C7 -8.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_20140616h
_database_code_depnum_ccdc_archive 'CCDC 1523807'
_audit_update_record             
;
2016-12-21 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 Cu Mn N2 O8 S6'
_chemical_formula_weight         699.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.8060(12)
_cell_length_b                   12.9121(8)
_cell_length_c                   17.9444(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.6550(10)
_cell_angle_gamma                90.00
_cell_volume                     4418.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4379
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      24.17

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7595
_exptl_absorpt_correction_T_max  0.7974
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24291
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7773
_reflns_number_gt                4782
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.051 0.043 2383 1287 ' '
_platon_squeeze_details          
;
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+35.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7773
_refine_ls_number_parameters     273
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.1058
_refine_ls_wR_factor_ref         0.2293
_refine_ls_wR_factor_gt          0.2184
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_restrained_S_all      1.747
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0782(5) 1.1647(7) 0.3598(5) 0.126 Uani 1 1 d U . .
H1A H 1.0640 1.0992 0.3351 0.189 Uiso 1 1 calc R . .
H1B H 1.0375 1.2040 0.3614 0.189 Uiso 1 1 calc R . .
H1C H 1.1068 1.1532 0.4115 0.189 Uiso 1 1 calc R . .
C2 C 1.1049(5) 1.4750(7) 0.0807(5) 0.126 Uani 1 1 d U . .
H2A H 1.1312 1.5384 0.0892 0.189 Uiso 1 1 calc R . .
H2B H 1.0561 1.4898 0.0733 0.189 Uiso 1 1 calc R . .
H2C H 1.1114 1.4410 0.0355 0.189 Uiso 1 1 calc R . .
C3 C 1.0811(4) 1.2791(6) 0.1525(5) 0.101(3) Uani 1 1 d . . .
C4 C 1.0794(3) 1.2256(5) 0.2025(4) 0.079(2) Uani 1 1 d . . .
C5 C 0.9909(3) 1.1424(5) 0.0839(4) 0.066(2) Uani 1 1 d . . .
C6 C 0.9438(3) 1.0864(5) 0.0366(3) 0.071(2) Uani 1 1 d . . .
C7 C 0.8496(3) 1.0030(4) -0.0753(3) 0.0532(17) Uani 1 1 d . . .
C8 C 0.8528(2) 0.9384(4) -0.0133(3) 0.0482(16) Uani 1 1 d . . .
C9 C 0.8052(3) 0.9778(4) -0.1482(3) 0.051 Uani 1 1 d . . .
H9 H 0.8051 1.0184 -0.1911 0.061 Uiso 1 1 calc R . .
C10 C 0.8120(3) 0.8496(4) -0.0193(3) 0.0552(17) Uani 1 1 d . . .
H10 H 0.8156 0.8080 0.0239 0.066 Uiso 1 1 calc R . .
C11 C 0.7624(3) 0.8936(4) -0.1560(2) 0.046 Uani 1 1 d . . .
C12 C 0.7653(3) 0.8224(4) -0.0910(3) 0.0474(15) Uani 1 1 d . . .
C13 C 0.7072(2) 0.6700(4) -0.0628(2) 0.0408(14) Uani 1 1 d . . .
C14 C 0.6486(3) 0.5952(4) -0.1048(3) 0.0498(16) Uani 1 1 d . . .
C15 C 0.6428(2) 0.6660(3) 0.1490(2) 0.0464(15) Uani 1 1 d D . .
C17 C 0.7969(4) 0.3528(6) 0.1116(5) 0.116 Uani 1 1 d U . .
H17A H 0.8365 0.3153 0.1043 0.174 Uiso 1 1 calc R . .
H17B H 0.7587 0.3058 0.1087 0.174 Uiso 1 1 calc R . .
H17C H 0.8095 0.3858 0.1613 0.174 Uiso 1 1 calc R . .
C18 C 0.55536(19) 0.3781(3) 0.0164(2) 0.023 Uani 1 1 d DU . .
H18A H 0.5365 0.3174 0.0342 0.035 Uiso 1 1 d R . .
H18B H 0.5570 0.3678 -0.0361 0.035 Uiso 1 1 d R . .
H18C H 0.5260 0.4366 0.0187 0.035 Uiso 1 1 d RD . .
Cu1 Cu 0.65313(3) 0.74779(5) -0.20875(3) 0.05024(19) Uani 1 1 d . . .
Mn1 Mn 0.69301(4) 0.51810(6) 0.05400(4) 0.0477(2) Uani 1 1 d . . .
N1 N 0.7165(2) 0.7445(3) -0.1053(2) 0.0433(12) Uani 1 1 d . . .
N2 N 0.7134(2) 0.8584(3) -0.2236(2) 0.0488(13) Uani 1 1 d . . .
O2 O 0.6188(2) 0.6153(3) -0.17844(18) 0.0722(13) Uani 1 1 d . . .
O3 O 0.6343(2) 0.5196(3) -0.06906(18) 0.0669(13) Uani 1 1 d . . .
O4 O 0.74101(18) 0.6483(3) 0.00607(18) 0.0517(11) Uani 1 1 d . . .
O5 O 0.61071(19) 0.7455(3) 0.17726(18) 0.0646(13) Uani 1 1 d D . .
O6 O 0.73297(18) 0.5387(3) 0.17842(17) 0.0513(11) Uani 1 1 d . . .
O7 O 0.6262(2) 0.3957(3) 0.0647(2) 0.083 Uani 1 1 d . . .
H7B H 0.6221 0.3997 0.1106 0.100 Uiso 1 1 d R . .
O8 O 0.7788(2) 0.4193(3) 0.0604(2) 0.089 Uani 1 1 d . . .
H8A H 0.7704 0.3863 0.0179 0.106 Uiso 1 1 d R . .
S1 S 1.13029(15) 1.2387(2) 0.30314(13) 0.1382(11) Uani 1 1 d . . .
S2 S 1.13440(13) 1.39390(19) 0.16122(16) 0.1240(10) Uani 1 1 d . . .
S3 S 1.02668(10) 1.11237(16) 0.18328(10) 0.0898(7) Uani 1 1 d . . .
S4 S 1.02721(10) 1.25349(15) 0.05584(11) 0.0858(6) Uani 1 1 d . . .
S5 S 0.91244(9) 0.97124(13) 0.07480(9) 0.0720(5) Uani 1 1 d . . .
S6 S 0.90803(7) 1.10524(11) -0.06050(8) 0.0681(5) Uani 1 1 d . . .
C16 C 0.70247(7) 0.60756(11) 0.20559(8) 0.0463(15) Uani 1 1 d RD . .
O1 O 0.62389(7) 0.64004(11) 0.08031(8) 0.0571(12) Uani 1 1 d RD . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 S1 1.891(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 S2 1.752(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.141(11) . ?
C3 S2 1.801(8) . ?
C3 S4 1.805(7) . ?
C4 S3 1.775(7) . ?
C4 S1 1.823(7) . ?
C5 C6 1.298(8) . ?
C5 S4 1.739(7) . ?
C5 S3 1.774(6) . ?
C6 S6 1.713(5) . ?
C6 S5 1.816(7) . ?
C7 C8 1.378(7) . ?
C7 C9 1.403(7) . ?
C7 S6 1.729(5) . ?
C8 C10 1.390(8) . ?
C8 S5 1.751(4) . ?
C9 C11 1.363(7) . ?
C9 H9 0.9300 . ?
C10 C12 1.412(6) . ?
C10 H10 0.9300 . ?
C11 N2 1.409(5) . ?
C11 C12 1.473(7) . ?
C12 N1 1.370(6) . ?
C13 O4 1.267(5) . ?
C13 N1 1.271(6) . ?
C13 C14 1.542(7) . ?
C14 O3 1.241(6) . ?
C14 O2 1.320(5) . ?
C15 O1 1.235(4) . ?
C15 O5 1.374(6) . ?
C15 C16 1.533(4) . ?
C17 O8 1.237(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O7 1.454(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
Cu1 N2 1.926(4) . ?
Cu1 N1 1.941(3) . ?
Cu1 O2 1.971(4) . ?
Cu1 O5 1.992(3) 4_575 ?
Mn1 O8 2.103(5) . ?
Mn1 O7 2.104(5) . ?
Mn1 O6 2.175(3) . ?
Mn1 O3 2.200(3) . ?
Mn1 O4 2.217(4) . ?
Mn1 O1 2.2191(17) . ?
N2 C16 1.306(4) 4_575 ?
O5 Cu1 1.993(3) 4_576 ?
O6 C16 1.246(4) . ?
O7 H7B 0.8499 . ?
O8 H8A 0.8499 . ?
C16 N2 1.306(4) 4_576 ?

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
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 S2 124.9(6) . . ?
C4 C3 S4 120.6(6) . . ?
S2 C3 S4 114.5(5) . . ?
C3 C4 S3 119.1(6) . . ?
C3 C4 S1 126.7(6) . . ?
S3 C4 S1 114.1(4) . . ?
C6 C5 S4 123.4(5) . . ?
C6 C5 S3 123.8(5) . . ?
S4 C5 S3 112.8(3) . . ?
C5 C6 S6 127.8(6) . . ?
C5 C6 S5 117.9(5) . . ?
S6 C6 S5 114.2(3) . . ?
C8 C7 C9 119.6(5) . . ?
C8 C7 S6 117.0(4) . . ?
C9 C7 S6 123.0(4) . . ?
C7 C8 C10 122.4(4) . . ?
C7 C8 S5 117.1(4) . . ?
C10 C8 S5 120.4(4) . . ?
C11 C9 C7 119.7(5) . . ?
C11 C9 H9 120.1 . . ?
C7 C9 H9 120.1 . . ?
C8 C10 C12 120.0(5) . . ?
C8 C10 H10 120.0 . . ?
C12 C10 H10 120.0 . . ?
C9 C11 N2 127.6(4) . . ?
C9 C11 C12 121.8(4) . . ?
N2 C11 C12 110.6(4) . . ?
N1 C12 C10 127.5(5) . . ?
N1 C12 C11 115.8(4) . . ?
C10 C12 C11 116.2(4) . . ?
O4 C13 N1 128.9(4) . . ?
O4 C13 C14 117.9(4) . . ?
N1 C13 C14 113.1(4) . . ?
O3 C14 O2 124.7(4) . . ?
O3 C14 C13 119.1(4) . . ?
O2 C14 C13 116.1(4) . . ?
O1 C15 O5 121.7(3) . . ?
O1 C15 C16 120.0(4) . . ?
O5 C15 C16 118.3(3) . . ?
O8 C17 H17A 109.5 . . ?
O8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C18 H18A 109.1 . . ?
O7 C18 H18B 108.9 . . ?
H18A C18 H18B 109.5 . . ?
O7 C18 H18C 110.4 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 Cu1 N1 83.31(16) . . ?
N2 Cu1 O2 162.74(17) . . ?
N1 Cu1 O2 84.22(15) . . ?
N2 Cu1 O5 86.03(15) . 4_575 ?
N1 Cu1 O5 165.40(17) . 4_575 ?
O2 Cu1 O5 103.89(14) . 4_575 ?
O8 Mn1 O7 93.33(18) . . ?
O8 Mn1 O6 87.32(15) . . ?
O7 Mn1 O6 93.53(15) . . ?
O8 Mn1 O3 105.09(16) . . ?
O7 Mn1 O3 85.62(15) . . ?
O6 Mn1 O3 167.59(15) . . ?
O8 Mn1 O4 93.25(16) . . ?
O7 Mn1 O4 162.18(13) . . ?
O6 Mn1 O4 103.31(13) . . ?
O3 Mn1 O4 76.68(13) . . ?
O8 Mn1 O1 162.65(12) . . ?
O7 Mn1 O1 94.26(14) . . ?
O6 Mn1 O1 76.67(10) . . ?
O3 Mn1 O1 91.04(12) . . ?
O4 Mn1 O1 84.15(11) . . ?
C13 N1 C12 130.7(4) . . ?
C13 N1 Cu1 115.4(3) . . ?
C12 N1 Cu1 113.8(3) . . ?
C16 N2 C11 128.6(4) 4_575 . ?
C16 N2 Cu1 116.0(2) 4_575 . ?
C11 N2 Cu1 115.4(3) . . ?
C14 O2 Cu1 110.7(3) . . ?
C14 O3 Mn1 113.1(3) . . ?
C13 O4 Mn1 112.2(3) . . ?
C15 O5 Cu1 107.6(3) . 4_576 ?
C16 O6 Mn1 114.1(2) . . ?
C18 O7 Mn1 126.3(3) . . ?
C18 O7 H7B 105.0 . . ?
Mn1 O7 H7B 105.6 . . ?
C17 O8 Mn1 122.0(6) . . ?
C17 O8 H8A 105.4 . . ?
Mn1 O8 H8A 107.2 . . ?
C4 S1 C1 104.4(4) . . ?
C2 S2 C3 111.3(4) . . ?
C4 S3 C5 94.0(3) . . ?
C5 S4 C3 93.2(3) . . ?
C8 S5 C6 94.3(3) . . ?
C6 S6 C7 97.1(3) . . ?
O6 C16 N2 130.6(2) . 4_576 ?
O6 C16 C15 117.5(2) . . ?
N2 C16 C15 112.0(3) 4_576 . ?
C15 O1 Mn1 111.5(2) . . ?

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
S2 C3 C4 S3 -177.4(5) . . . . ?
S4 C3 C4 S3 3.6(11) . . . . ?
S2 C3 C4 S1 -1.5(13) . . . . ?
S4 C3 C4 S1 179.5(4) . . . . ?
S4 C5 C6 S6 0.9(10) . . . . ?
S3 C5 C6 S6 -177.5(4) . . . . ?
S4 C5 C6 S5 178.9(4) . . . . ?
S3 C5 C6 S5 0.5(8) . . . . ?
C9 C7 C8 C10 -1.8(9) . . . . ?
S6 C7 C8 C10 -175.4(5) . . . . ?
C9 C7 C8 S5 176.9(4) . . . . ?
S6 C7 C8 S5 3.3(6) . . . . ?
C8 C7 C9 C11 4.3(8) . . . . ?
S6 C7 C9 C11 177.5(4) . . . . ?
C7 C8 C10 C12 0.2(9) . . . . ?
S5 C8 C10 C12 -178.5(4) . . . . ?
C7 C9 C11 N2 178.1(5) . . . . ?
C7 C9 C11 C12 -5.2(8) . . . . ?
C8 C10 C12 N1 -172.7(5) . . . . ?
C8 C10 C12 C11 -0.9(8) . . . . ?
C9 C11 C12 N1 176.2(5) . . . . ?
N2 C11 C12 N1 -6.6(7) . . . . ?
C9 C11 C12 C10 3.4(8) . . . . ?
N2 C11 C12 C10 -179.3(5) . . . . ?
O4 C13 C14 O3 3.3(8) . . . . ?
N1 C13 C14 O3 -179.6(5) . . . . ?
O4 C13 C14 O2 -174.2(5) . . . . ?
N1 C13 C14 O2 2.9(7) . . . . ?
O4 C13 N1 C12 0.9(9) . . . . ?
C14 C13 N1 C12 -175.9(5) . . . . ?
O4 C13 N1 Cu1 179.1(4) . . . . ?
C14 C13 N1 Cu1 2.4(6) . . . . ?
C10 C12 N1 C13 -11.0(9) . . . . ?
C11 C12 N1 C13 177.2(5) . . . . ?
C10 C12 N1 Cu1 170.7(5) . . . . ?
C11 C12 N1 Cu1 -1.1(6) . . . . ?
N2 Cu1 N1 C13 -172.7(4) . . . . ?
O2 Cu1 N1 C13 -4.7(4) . . . . ?
O5 Cu1 N1 C13 -129.3(6) 4_575 . . . ?
N2 Cu1 N1 C12 5.8(4) . . . . ?
O2 Cu1 N1 C12 173.9(4) . . . . ?
O5 Cu1 N1 C12 49.2(8) 4_575 . . . ?
C9 C11 N2 C16 6.6(9) . . . 4_575 ?
C12 C11 N2 C16 -170.5(4) . . . 4_575 ?
C9 C11 N2 Cu1 -171.6(5) . . . . ?
C12 C11 N2 Cu1 11.4(5) . . . . ?
N1 Cu1 N2 C16 171.8(3) . . . 4_575 ?
O2 Cu1 N2 C16 127.8(5) . . . 4_575 ?
O5 Cu1 N2 C16 1.8(3) 4_575 . . 4_575 ?
N1 Cu1 N2 C11 -9.8(4) . . . . ?
O2 Cu1 N2 C11 -53.8(8) . . . . ?
O5 Cu1 N2 C11 -179.8(4) 4_575 . . . ?
O3 C14 O2 Cu1 176.3(5) . . . . ?
C13 C14 O2 Cu1 -6.4(6) . . . . ?
N2 Cu1 O2 C14 49.9(8) . . . . ?
N1 Cu1 O2 C14 6.0(4) . . . . ?
O5 Cu1 O2 C14 173.7(4) 4_575 . . . ?
O2 C14 O3 Mn1 -177.7(4) . . . . ?
C13 C14 O3 Mn1 5.0(6) . . . . ?
O8 Mn1 O3 C14 -97.1(4) . . . . ?
O7 Mn1 O3 C14 170.6(4) . . . . ?
O6 Mn1 O3 C14 84.1(8) . . . . ?
O4 Mn1 O3 C14 -7.3(4) . . . . ?
O1 Mn1 O3 C14 76.4(4) . . . . ?
N1 C13 O4 Mn1 173.9(5) . . . . ?
C14 C13 O4 Mn1 -9.5(6) . . . . ?
O8 Mn1 O4 C13 113.7(3) . . . . ?
O7 Mn1 O4 C13 2.2(7) . . . . ?
O6 Mn1 O4 C13 -158.3(3) . . . . ?
O3 Mn1 O4 C13 9.0(3) . . . . ?
O1 Mn1 O4 C13 -83.5(3) . . . . ?
O1 C15 O5 Cu1 175.7(3) . . . 4_576 ?
C16 C15 O5 Cu1 -3.1(5) . . . 4_576 ?
O8 Mn1 O6 C16 171.0(3) . . . . ?
O7 Mn1 O6 C16 -95.8(3) . . . . ?
O3 Mn1 O6 C16 -10.1(8) . . . . ?
O4 Mn1 O6 C16 78.3(3) . . . . ?
O1 Mn1 O6 C16 -2.2(2) . . . . ?
O8 Mn1 O7 C18 -132.0(4) . . . . ?
O6 Mn1 O7 C18 140.5(4) . . . . ?
O3 Mn1 O7 C18 -27.1(4) . . . . ?
O4 Mn1 O7 C18 -20.5(8) . . . . ?
O1 Mn1 O7 C18 63.6(4) . . . . ?
O7 Mn1 O8 C17 -48.9(6) . . . . ?
O6 Mn1 O8 C17 44.5(5) . . . . ?
O3 Mn1 O8 C17 -135.3(5) . . . . ?
O4 Mn1 O8 C17 147.7(5) . . . . ?
O1 Mn1 O8 C17 66.9(8) . . . . ?
C3 C4 S1 C1 157.4(8) . . . . ?
S3 C4 S1 C1 -26.5(5) . . . . ?
C4 C3 S2 C2 -162.6(8) . . . . ?
S4 C3 S2 C2 16.5(7) . . . . ?
C3 C4 S3 C5 -4.8(8) . . . . ?
S1 C4 S3 C5 178.8(4) . . . . ?
C6 C5 S3 C4 -177.3(6) . . . . ?
S4 C5 S3 C4 4.1(4) . . . . ?
C6 C5 S4 C3 178.6(6) . . . . ?
S3 C5 S4 C3 -2.8(4) . . . . ?
C4 C3 S4 C5 -0.4(8) . . . . ?
S2 C3 S4 C5 -179.5(5) . . . . ?
C7 C8 S5 C6 0.0(5) . . . . ?
C10 C8 S5 C6 178.7(5) . . . . ?
C5 C6 S5 C8 178.5(6) . . . . ?
S6 C6 S5 C8 -3.3(4) . . . . ?
C5 C6 S6 C7 -177.3(7) . . . . ?
S5 C6 S6 C7 4.7(4) . . . . ?
C8 C7 S6 C6 -4.9(5) . . . . ?
C9 C7 S6 C6 -178.2(5) . . . . ?
Mn1 O6 C16 N2 -178.5(3) . . . 4_576 ?
Mn1 O6 C16 C15 0.1(4) . . . . ?
O1 C15 C16 O6 4.2(5) . . . . ?
O5 C15 C16 O6 -177.0(4) . . . . ?
O1 C15 C16 N2 -176.9(4) . . . 4_576 ?
O5 C15 C16 N2 1.9(5) . . . 4_576 ?
O5 C15 O1 Mn1 175.3(3) . . . . ?
C16 C15 O1 Mn1 -5.9(5) . . . . ?
O8 Mn1 O1 C15 -18.7(6) . . . . ?
O7 Mn1 O1 C15 97.0(3) . . . . ?
O6 Mn1 O1 C15 4.4(3) . . . . ?
O3 Mn1 O1 C15 -177.3(3) . . . . ?
O4 Mn1 O1 C15 -100.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.696
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.140
####################################################################### 
# 
# 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_20131118d
_database_code_depnum_ccdc_archive 'CCDC 1523806'
_audit_update_record             
;
2016-12-21 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H40 N4 O12 S12'
_chemical_formula_weight         1153.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.933(7)
_cell_length_b                   4.897(2)
_cell_length_c                   27.689(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.623(6)
_cell_angle_gamma                90.00
_cell_volume                     2495.0(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4199
_cell_measurement_theta_min      2.962
_cell_measurement_theta_max      27.148

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8669
_exptl_absorpt_correction_T_max  0.8965
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11860
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4218
_reflns_number_gt                3360
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4218
_refine_ls_number_parameters     323
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1662
_refine_ls_R_factor_gt           0.1438
_refine_ls_wR_factor_ref         0.3170
_refine_ls_wR_factor_gt          0.1838
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1046(6) -0.468(2) 0.2124(3) 0.107(4) Uani 1 1 d . . .
H1A H -0.0703 -0.3215 0.2219 0.161 Uiso 1 1 calc R . .
H1B H -0.1119 -0.5579 0.2416 0.161 Uiso 1 1 calc R . .
H1C H -0.1500 -0.3949 0.1938 0.161 Uiso 1 1 calc R . .
C2 C -0.2087(15) -0.248(6) 0.0819(11) 0.062(4) Uani 0.25 1 d PU A 1
H2A H -0.2586 -0.2856 0.0662 0.093 Uiso 0.25 1 calc PR A 1
H2B H -0.1967 -0.0662 0.0737 0.093 Uiso 0.25 1 calc PR A 1
H2C H -0.2014 -0.2652 0.1172 0.093 Uiso 0.25 1 calc PR A 1
C2' C -0.1965(5) -0.194(2) 0.0507(4) 0.067(3) Uani 0.75 1 d PU A 2
H2'A H -0.1951 -0.1187 0.0189 0.100 Uiso 0.75 1 calc PR A 2
H2'B H -0.1747 -0.0683 0.0765 0.100 Uiso 0.75 1 calc PR A 2
H2'C H -0.2460 -0.2270 0.0519 0.100 Uiso 0.75 1 calc PR A 2
C3 C -0.0307(3) -0.4862(12) 0.1383(2) 0.0460(17) Uani 1 1 d . . .
C4 C -0.0637(3) -0.3923(12) 0.0934(3) 0.0456(18) Uani 1 1 d . A .
C5 C 0.0613(3) -0.1574(12) 0.11524(17) 0.0322(14) Uani 1 1 d . A .
C6 C 0.1194(3) -0.0001(11) 0.11630(17) 0.0316(13) Uani 1 1 d . . .
C7 C 0.2468(2) 0.2156(10) 0.14103(19) 0.0286(13) Uani 1 1 d . . .
C8 C 0.2132(2) 0.3387(10) 0.09675(18) 0.0274(13) Uani 1 1 d . . .
C9 C 0.2503(3) 0.5305(11) 0.07517(19) 0.0326(14) Uani 1 1 d . . .
H9 H 0.2278 0.6119 0.0451 0.039 Uiso 1 1 calc R . .
C10 C 0.3213(2) 0.6001(9) 0.09878(17) 0.0242(12) Uani 1 1 d . . .
C11 C 0.3552(2) 0.4682(9) 0.14203(16) 0.0233(12) Uani 1 1 d . . .
C12 C 0.3175(2) 0.2823(10) 0.16492(18) 0.0282(13) Uani 1 1 d . . .
H12 H 0.3394 0.2052 0.1955 0.034 Uiso 1 1 calc R . .
C13 C 0.3511(3) 0.8422(11) 0.02913(19) 0.0338(14) Uani 1 1 d . . .
C14 C 0.3976(3) 1.0755(11) 0.01587(18) 0.0373(15) Uani 1 1 d . . .
C15 C 0.4340(4) 1.3135(15) -0.04548(18) 0.074(2) Uani 1 1 d . . .
H15A H 0.4851 1.2784 -0.0313 0.089 Uiso 1 1 calc R B 1
H15B H 0.4216 1.4893 -0.0336 0.089 Uiso 1 1 calc RD B 1
C16 C 0.4197(9) 1.312(4) -0.0974(6) 0.074(3) Uani 0.50 1 d PU C 1
H16A H 0.4479 1.1718 -0.1081 0.112 Uiso 0.50 1 calc PR C 1
H16B H 0.4325 1.4865 -0.1089 0.112 Uiso 0.50 1 calc PR C 1
H16C H 0.3690 1.2783 -0.1109 0.112 Uiso 0.50 1 calc PR C 1
C16' C 0.3863(7) 1.429(5) -0.1067(3) 0.183(4) Uani 0.50 1 d PU C 2
H16D H 0.3541 1.5756 -0.1035 0.274 Uiso 0.50 1 calc PRD C 2
H16E H 0.3588 1.2807 -0.1245 0.274 Uiso 0.50 1 calc PR C 2
H16F H 0.4209 1.4925 -0.1246 0.274 Uiso 0.50 1 calc PR C 2
C17 C 0.4752(2) 0.3008(10) 0.17426(18) 0.0280(13) Uani 1 1 d . . .
C18 C 0.5509(2) 0.3710(9) 0.20255(16) 0.0202(11) Uani 1 1 d . . .
C19 C 0.6750(3) 0.2404(15) 0.2255(3) 0.056(2) Uani 1 1 d . . .
H19A H 0.6921 0.4130 0.2154 0.068 Uiso 1 1 calc R D 1
H19B H 0.6760 0.2520 0.2606 0.068 Uiso 1 1 calc R D 1
C20 C 0.7204(7) 0.033(3) 0.2178(5) 0.050(3) Uani 0.50 1 d PU E 1
H20A H 0.7333 -0.0789 0.2470 0.075 Uiso 0.50 1 calc PR E 1
H20B H 0.7636 0.1103 0.2109 0.075 Uiso 0.50 1 calc PR E 1
H20C H 0.6960 -0.0761 0.1900 0.075 Uiso 0.50 1 calc PR E 1
C20' C 0.7230(7) 0.085(3) 0.1959(6) 0.059(3) Uani 0.50 1 d PU E 2
H20D H 0.7733 0.1045 0.2127 0.089 Uiso 0.50 1 calc PR E 2
H20E H 0.7153 0.1601 0.1631 0.089 Uiso 0.50 1 calc PR E 2
H20F H 0.7102 -0.1048 0.1939 0.089 Uiso 0.50 1 calc PR E 2
N1 N 0.4312(2) 0.5089(8) 0.16565(14) 0.0247(10) Uani 1 1 d . . .
H1 H 0.4473 0.6705 0.1740 0.030 Uiso 1 1 calc R . .
N2 N 0.3593(2) 0.7957(8) 0.07713(14) 0.0276(11) Uani 1 1 d . . .
H2 H 0.3909 0.8939 0.0971 0.033 Uiso 1 1 calc R . .
O1 O 0.46179(19) 0.0605(7) 0.16044(14) 0.0356(10) Uani 1 1 d . . .
O2 O 0.5636(2) 0.5721(8) 0.22923(15) 0.0471(12) Uani 1 1 d . . .
O3 O 0.5999(2) 0.1920(8) 0.19715(16) 0.046 Uani 1 1 d . E .
O4 O 0.3131(2) 0.7046(10) -0.00520(14) 0.0558(13) Uani 1 1 d . . .
O5 O 0.4361(3) 1.2101(9) 0.04797(16) 0.0620(14) Uani 1 1 d . . .
O6 O 0.3894(2) 1.0979(9) -0.03136(15) 0.051 Uani 1 1 d . C .
S1 S -0.06959(11) -0.7106(4) 0.17415(8) 0.0733(6) Uani 1 1 d . . .
S2 S -0.14916(9) -0.4970(4) 0.05926(8) 0.0664(6) Uani 1 1 d . . .
S3 S 0.05641(8) -0.3774(3) 0.16381(5) 0.0435(4) Uani 1 1 d . . .
S4 S -0.01520(8) -0.1613(4) 0.06555(6) 0.0488(4) Uani 1 1 d . . .
S5 S 0.19532(7) -0.0135(3) 0.16659(5) 0.0399(4) Uani 1 1 d . . .
S6 S 0.12656(7) 0.2254(3) 0.06856(5) 0.0420(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 S1 1.818(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 S2 1.86(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2' S2 1.719(10) . ?
C2' H2'A 0.9600 . ?
C2' H2'B 0.9600 . ?
C2' H2'C 0.9600 . ?
C3 C4 1.334(9) . ?
C3 S3 1.719(6) . ?
C3 S1 1.754(7) . ?
C4 S2 1.748(5) . ?
C4 S4 1.746(6) . ?
C5 C6 1.338(7) . ?
C5 S3 1.742(5) . ?
C5 S4 1.747(5) . ?
C6 S6 1.752(5) . ?
C6 S5 1.752(5) . ?
C7 C8 1.379(7) . ?
C7 C12 1.386(6) . ?
C7 S5 1.741(5) . ?
C8 C9 1.389(7) . ?
C8 S6 1.734(5) . ?
C9 C10 1.393(6) . ?
C9 H9 0.9300 . ?
C10 N2 1.413(6) . ?
C10 C11 1.379(6) . ?
C11 C12 1.398(7) . ?
C11 N1 1.447(5) . ?
C12 H12 0.9300 . ?
C13 O4 1.246(6) . ?
C13 N2 1.321(7) . ?
C13 C14 1.539(8) . ?
C14 O5 1.205(7) . ?
C14 O6 1.285(7) . ?
C15 O6 1.462(8) . ?
C15 C16 1.399(16) . ?
C15 C16' 1.814(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16' H16D 0.9600 . ?
C16' H16E 0.9600 . ?
C16' H16F 0.9600 . ?
C17 O1 1.245(6) . ?
C17 N1 1.302(6) . ?
C17 C18 1.502(6) . ?
C18 O2 1.221(6) . ?
C18 O3 1.311(6) . ?
C19 C20 1.380(15) . ?
C19 O3 1.472(6) . ?
C19 C20' 1.558(17) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?

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
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S2 C2' H2'A 109.5 . . ?
S2 C2' H2'B 109.5 . . ?
H2'A C2' H2'B 109.5 . . ?
S2 C2' H2'C 109.5 . . ?
H2'A C2' H2'C 109.5 . . ?
H2'B C2' H2'C 109.5 . . ?
C4 C3 S3 117.9(5) . . ?
C4 C3 S1 125.2(4) . . ?
S3 C3 S1 116.9(4) . . ?
C3 C4 S2 124.9(5) . . ?
C3 C4 S4 117.1(4) . . ?
S2 C4 S4 117.8(4) . . ?
C6 C5 S3 122.1(4) . . ?
C6 C5 S4 123.3(4) . . ?
S3 C5 S4 114.6(3) . . ?
C5 C6 S6 123.8(4) . . ?
C5 C6 S5 120.9(4) . . ?
S6 C6 S5 115.3(3) . . ?
C8 C7 C12 120.8(5) . . ?
C8 C7 S5 117.3(3) . . ?
C12 C7 S5 121.9(4) . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 S6 122.9(4) . . ?
C7 C8 S6 116.7(4) . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C11 120.4(4) . . ?
N2 C10 C9 119.9(4) . . ?
C11 C10 C9 119.6(4) . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 N1 116.4(4) . . ?
C10 C11 N1 122.6(4) . . ?
C11 C12 C7 118.5(4) . . ?
C11 C12 H12 120.8 . . ?
C7 C12 H12 120.8 . . ?
O4 C13 N2 125.8(5) . . ?
O4 C13 C14 118.6(5) . . ?
N2 C13 C14 115.4(4) . . ?
O5 C14 O6 127.7(6) . . ?
O5 C14 C13 120.8(5) . . ?
O6 C14 C13 111.5(4) . . ?
O6 C15 C16 106.7(8) . . ?
O6 C15 C16' 106.5(8) . . ?
C16 C15 C16' 26.8(9) . . ?
O6 C15 H15A 110.4 . . ?
C16 C15 H15A 110.4 . . ?
C16' C15 H15A 131.5 . . ?
O6 C15 H15B 110.4 . . ?
C16 C15 H15B 110.4 . . ?
C16' C15 H15B 86.1 . . ?
H15A C15 H15B 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16' H16D 109.5 . . ?
C15 C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C15 C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
O1 C17 N1 127.5(4) . . ?
O1 C17 C18 118.5(4) . . ?
N1 C17 C18 114.0(4) . . ?
O2 C18 O3 124.3(4) . . ?
O2 C18 C17 121.9(4) . . ?
O3 C18 C17 113.7(4) . . ?
C20 C19 O3 111.0(7) . . ?
C20 C19 C20' 25.4(8) . . ?
O3 C19 C20' 104.6(7) . . ?
C20 C19 H19A 109.4 . . ?
O3 C19 H19A 109.4 . . ?
C20' C19 H19A 89.8 . . ?
C20 C19 H19B 109.4 . . ?
O3 C19 H19B 109.4 . . ?
C20' C19 H19B 132.8 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20' H20D 109.5 . . ?
C19 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C17 N1 C11 120.0(4) . . ?
C17 N1 H1 120.0 . . ?
C11 N1 H1 120.0 . . ?
C13 N2 C10 126.3(4) . . ?
C13 N2 H2 116.8 . . ?
C10 N2 H2 116.8 . . ?
C18 O3 C19 116.9(4) . . ?
C14 O6 C15 113.2(4) . . ?
C3 S1 C1 100.3(4) . . ?
C2' S2 C4 102.0(4) . . ?
C2' S2 C2 31.4(10) . . ?
C4 S2 C2 100.5(9) . . ?
C3 S3 C5 95.4(3) . . ?
C5 S4 C4 94.8(3) . . ?
C7 S5 C6 94.9(2) . . ?
C8 S6 C6 95.5(2) . . ?

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
S3 C3 C4 S2 175.0(4) . . . . ?
S1 C3 C4 S2 -5.8(9) . . . . ?
S3 C3 C4 S4 -1.3(7) . . . . ?
S1 C3 C4 S4 177.9(4) . . . . ?
S3 C5 C6 S6 -179.6(3) . . . . ?
S4 C5 C6 S6 0.7(8) . . . . ?
S3 C5 C6 S5 1.5(7) . . . . ?
S4 C5 C6 S5 -178.2(3) . . . . ?
C12 C7 C8 C9 0.5(8) . . . . ?
S5 C7 C8 C9 177.8(4) . . . . ?
C12 C7 C8 S6 176.5(4) . . . . ?
S5 C7 C8 S6 -6.2(6) . . . . ?
C7 C8 C9 C10 -0.7(8) . . . . ?
S6 C8 C9 C10 -176.4(4) . . . . ?
C8 C9 C10 N2 -179.8(5) . . . . ?
C8 C9 C10 C11 3.1(8) . . . . ?
N2 C10 C11 C12 177.5(4) . . . . ?
C9 C10 C11 C12 -5.5(7) . . . . ?
N2 C10 C11 N1 -3.8(7) . . . . ?
C9 C10 C11 N1 173.3(5) . . . . ?
C10 C11 C12 C7 5.3(7) . . . . ?
N1 C11 C12 C7 -173.5(4) . . . . ?
C8 C7 C12 C11 -2.8(8) . . . . ?
S5 C7 C12 C11 -179.9(4) . . . . ?
O4 C13 C14 O5 -178.6(6) . . . . ?
N2 C13 C14 O5 -3.0(8) . . . . ?
O4 C13 C14 O6 0.8(7) . . . . ?
N2 C13 C14 O6 176.5(5) . . . . ?
O1 C17 C18 O2 -158.4(5) . . . . ?
N1 C17 C18 O2 23.9(7) . . . . ?
O1 C17 C18 O3 19.2(7) . . . . ?
N1 C17 C18 O3 -158.6(5) . . . . ?
O1 C17 N1 C11 7.1(8) . . . . ?
C18 C17 N1 C11 -175.4(4) . . . . ?
C12 C11 N1 C17 55.3(6) . . . . ?
C10 C11 N1 C17 -123.5(5) . . . . ?
O4 C13 N2 C10 -6.9(9) . . . . ?
C14 C13 N2 C10 177.8(5) . . . . ?
C11 C10 N2 C13 145.9(5) . . . . ?
C9 C10 N2 C13 -31.1(8) . . . . ?
O2 C18 O3 C19 0.1(8) . . . . ?
C17 C18 O3 C19 -177.4(5) . . . . ?
C20 C19 O3 C18 178.0(8) . . . . ?
C20' C19 O3 C18 -156.2(7) . . . . ?
O5 C14 O6 C15 0.7(9) . . . . ?
C13 C14 O6 C15 -178.7(5) . . . . ?
C16 C15 O6 C14 179.7(9) . . . . ?
C16' C15 O6 C14 -152.4(8) . . . . ?
C4 C3 S1 C1 -94.2(7) . . . . ?
S3 C3 S1 C1 85.0(5) . . . . ?
C3 C4 S2 C2' 121.7(7) . . . . ?
S4 C4 S2 C2' -62.1(6) . . . . ?
C3 C4 S2 C2 89.6(11) . . . . ?
S4 C4 S2 C2 -94.1(10) . . . . ?
C4 C3 S3 C5 2.8(6) . . . . ?
S1 C3 S3 C5 -176.5(4) . . . . ?
C6 C5 S3 C3 177.0(5) . . . . ?
S4 C5 S3 C3 -3.3(4) . . . . ?
C6 C5 S4 C4 -177.5(5) . . . . ?
S3 C5 S4 C4 2.8(4) . . . . ?
C3 C4 S4 C5 -0.9(6) . . . . ?
S2 C4 S4 C5 -177.5(4) . . . . ?
C8 C7 S5 C6 5.1(5) . . . . ?
C12 C7 S5 C6 -177.7(5) . . . . ?
C5 C6 S5 C7 176.6(5) . . . . ?
S6 C6 S5 C7 -2.3(4) . . . . ?
C9 C8 S6 C6 179.7(5) . . . . ?
C7 C8 S6 C6 3.8(5) . . . . ?
C5 C6 S6 C8 -179.2(5) . . . . ?
S5 C6 S6 C8 -0.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.181
