# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/cc1j6833
_database_code_depnum_ccdc_archive 'CCDC 1406194'
_audit_update_record             
;
2015-06-11 deposited with the CCDC.	2020-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H46.50 Cu2 N8 O15.50'
_chemical_formula_weight         942.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

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

_cell_length_a                   24.605
_cell_length_b                   7.348
_cell_length_c                   26.014
_cell_angle_alpha                90
_cell_angle_beta                 119.52
_cell_angle_gamma                90
_cell_volume                     4092.7
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21246
_cell_measurement_theta_min      4.0390
_cell_measurement_theta_max      70.5630

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             1954
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.224
_exptl_absorpt_coefficient_mu    1.967
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.77855
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0662
_diffrn_reflns_number            26402
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.594
_diffrn_reflns_theta_max         70.736
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             7512
_reflns_number_gt                7440
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_max     0.911
_reflns_Friedel_fraction_full    0.918

_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.
;

_computing_data_collection       
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.37.35'
_computing_cell_refinement       
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.37.35'
_computing_data_reduction        
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.37.35'

_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.3(CCDC, 2014)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0772P)²+10.7630P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00020(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 3207 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7512
_refine_ls_number_parameters     538
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.015
_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_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
Cu1 Cu 0.97414(3) 0.67859(10) 0.69101(3) 0.0222(2) Uani 1 1 d . . . . .
O1A O 0.92521(16) 0.6543(7) 0.60594(15) 0.0306(9) Uani 1 1 d . . . . .
O2A O 0.9216(2) 0.5120(7) 0.52891(18) 0.0432(11) Uani 1 1 d . . . . .
O3A O 1.00035(18) 0.9793(6) 0.6898(2) 0.0358(9) Uani 1 1 d . . . . .
O4A O 1.0667(3) 1.1973(7) 0.7312(3) 0.0566(13) Uani 1 1 d . . . . .
O5A O 1.09923(19) 0.9216(7) 0.7333(2) 0.0453(11) Uani 1 1 d . . . . .
N1A N 0.90119(19) 0.7700(6) 0.69711(19) 0.0223(9) Uani 1 1 d . . . . .
N2A N 1.01172(18) 0.6500(6) 0.77921(18) 0.0215(9) Uani 1 1 d . . . . .
N3A N 1.0412(2) 0.5616(7) 0.68164(18) 0.0253(9) Uani 1 1 d . . . . .
H3A1 H 1.0727 0.6425 0.6912 0.030 Uiso 1 1 calc R U . . .
H3A2 H 1.0568 0.4653 0.7067 0.030 Uiso 1 1 calc R U . . .
N4A N 1.0558(2) 1.0332(7) 0.7175(2) 0.0252(9) Uani 1 1 d . . . . .
C1A C 0.8466(2) 0.8314(8) 0.6549(2) 0.0272(11) Uani 1 1 d . . . . .
H1A H 0.8390 0.8351 0.6154 0.033 Uiso 1 1 calc R U . . .
C2A C 0.7996(2) 0.8913(9) 0.6668(2) 0.0295(11) Uani 1 1 d . . . . .
H2A H 0.7616 0.9385 0.6357 0.035 Uiso 1 1 calc R U . . .
C3A C 0.8084(2) 0.8816(9) 0.7226(3) 0.0273(11) Uani 1 1 d . . . . .
H3A H 0.7763 0.9186 0.7305 0.033 Uiso 1 1 calc R U . . .
C4A C 0.8658(2) 0.8160(7) 0.7686(2) 0.0226(10) Uani 1 1 d . . . . .
C5A C 0.8803(3) 0.7987(7) 0.8294(2) 0.0254(11) Uani 1 1 d . . . . .
H5A H 0.8501 0.8320 0.8403 0.031 Uiso 1 1 calc R U . . .
C6A C 0.9368(3) 0.7353(8) 0.8710(2) 0.0276(11) Uani 1 1 d . . . . .
H6A H 0.9454 0.7249 0.9107 0.033 Uiso 1 1 calc R U . . .
C7A C 0.9841(2) 0.6834(8) 0.8565(2) 0.0231(9) Uani 1 1 d . . . . .
C8A C 1.0439(2) 0.6186(7) 0.8979(2) 0.0245(10) Uani 1 1 d . . . . .
H8A H 1.0552 0.6061 0.9384 0.029 Uiso 1 1 calc R U . . .
C9A C 1.0855(2) 0.5739(8) 0.8794(2) 0.0272(11) Uani 1 1 d . . . . .
H9A H 1.1260 0.5314 0.9070 0.033 Uiso 1 1 calc R U . . .
C10A C 1.0681(2) 0.5908(8) 0.8196(2) 0.0240(10) Uani 1 1 d . . . . .
H10A H 1.0975 0.5592 0.8074 0.029 Uiso 1 1 calc R U . . .
C11A C 0.9706(2) 0.6951(8) 0.7976(2) 0.0204(9) Uani 1 1 d . . . . .
C12A C 0.9111(2) 0.7627(7) 0.7534(2) 0.0202(9) Uani 1 1 d . . . . .
C13A C 0.9493(3) 0.5579(9) 0.5817(2) 0.0310(12) Uani 1 1 d . . . . .
C14A C 1.0171(3) 0.4980(8) 0.6199(2) 0.0282(11) Uani 1 1 d . . . . .
H14A H 1.0180 0.3619 0.6203 0.034 Uiso 1 1 calc R U . . .
C15A C 1.0571(3) 0.5646(10) 0.5929(3) 0.0371(14) Uani 1 1 d . . . . .
H15A H 1.0400 0.5066 0.5531 0.045 Uiso 1 1 calc R U . . .
C16A C 1.1258(3) 0.5077(14) 0.6294(3) 0.055(2) Uani 1 1 d . . . . .
H16A H 1.1284 0.3755 0.6352 0.082 Uiso 1 1 calc R U . . .
H16B H 1.1482 0.5428 0.6085 0.082 Uiso 1 1 calc R U . . .
H16C H 1.1448 0.5684 0.6680 0.082 Uiso 1 1 calc R U . . .
C17A C 1.0522(3) 0.7699(12) 0.5836(3) 0.0497(18) Uani 1 1 d . . . . .
H17A H 1.0082 0.8047 0.5602 0.075 Uiso 1 1 calc R U . . .
H17B H 1.0710 0.8313 0.6220 0.075 Uiso 1 1 calc R U . . .
H17C H 1.0744 0.8057 0.5625 0.075 Uiso 1 1 calc R U . . .
Cu2 Cu 0.80153(3) 0.39931(9) 0.82373(3) 0.01907(19) Uani 1 1 d . . . . .
O1B O 0.84929(16) 0.4133(7) 0.90907(14) 0.0289(8) Uani 1 1 d . . . . .
O2B O 0.83758(18) 0.3972(8) 0.98812(16) 0.0408(10) Uani 1 1 d . . . . .
O3B O 0.77730(17) 0.0959(6) 0.8227(2) 0.0356(9) Uani 1 1 d . . . . .
O4B O 0.7165(2) -0.1350(6) 0.78387(19) 0.0365(9) Uani 1 1 d . . . . .
O5B O 0.6784(2) 0.1287(7) 0.7874(2) 0.0485(13) Uani 1 1 d . . . . .
N1B N 0.87538(19) 0.3132(6) 0.81740(19) 0.0220(9) Uani 1 1 d . . . . .
N2B N 0.76537(18) 0.4385(6) 0.73603(18) 0.0201(9) Uani 1 1 d . . . . .
N3B N 0.73274(18) 0.4985(6) 0.83440(17) 0.0197(8) Uani 1 1 d . . . . .
H3B1 H 0.7313 0.6218 0.8308 0.024 Uiso 1 1 calc R U . . .
H3B2 H 0.6954 0.4521 0.8065 0.024 Uiso 1 1 calc R U . . .
N4B N 0.7236(2) 0.0289(7) 0.79808(19) 0.0239(9) Uani 1 1 d . . . . .
C1B C 0.9293(2) 0.2486(8) 0.8592(2) 0.0255(11) Uani 1 1 d . . . . .
H1B H 0.9363 0.2412 0.8984 0.031 Uiso 1 1 calc R U . . .
C2B C 0.9767(2) 0.1904(9) 0.8478(2) 0.0300(11) Uani 1 1 d . . . . .
H2B H 1.0150 0.1446 0.8788 0.036 Uiso 1 1 calc R U . . .
C3B C 0.9671(2) 0.2005(8) 0.7914(3) 0.0280(11) Uani 1 1 d . . . . .
H3B H 0.9989 0.1629 0.7831 0.034 Uiso 1 1 calc R U . . .
C4B C 0.9103(2) 0.2663(7) 0.7460(2) 0.0240(10) Uani 1 1 d . . . . .
C5B C 0.8948(3) 0.2822(8) 0.6849(3) 0.0311(12) Uani 1 1 d . . . . .
H5B H 0.9247 0.2473 0.6738 0.037 Uiso 1 1 calc R U . . .
C6B C 0.8389(3) 0.3452(8) 0.6434(2) 0.0315(12) Uani 1 1 d . . . . .
H6B H 0.8301 0.3534 0.6036 0.038 Uiso 1 1 calc R U . . .
C7B C 0.7923(2) 0.4001(9) 0.6582(2) 0.0260(10) Uani 1 1 d . . . . .
C8B C 0.7333(3) 0.4681(9) 0.6175(2) 0.0328(12) Uani 1 1 d . . . . .
H8B H 0.7217 0.4777 0.5770 0.039 Uiso 1 1 calc R U . . .
C9B C 0.6924(2) 0.5206(8) 0.6361(2) 0.0302(12) Uani 1 1 d . . . . .
H9B H 0.6525 0.5673 0.6086 0.036 Uiso 1 1 calc R U . . .
C10B C 0.7101(2) 0.5048(8) 0.6966(2) 0.0255(10) Uani 1 1 d . . . . .
H10B H 0.6817 0.5425 0.7093 0.031 Uiso 1 1 calc R U . . .
C11B C 0.8060(2) 0.3865(8) 0.7172(2) 0.0209(9) Uani 1 1 d . . . . .
C12B C 0.8653(2) 0.3213(7) 0.7614(2) 0.0206(10) Uani 1 1 d . . . . .
C13B C 0.8162(2) 0.4164(9) 0.9346(2) 0.0293(11) Uani 1 1 d . . . . .
C14B C 0.7454(2) 0.4450(7) 0.8948(2) 0.0238(10) Uani 1 1 d . . . . .
H14B H 0.7251 0.3241 0.8909 0.029 Uiso 1 1 calc R U . . .
C15B C 0.7181(3) 0.5754(8) 0.9219(2) 0.0317(12) Uani 1 1 d . . . . .
H15B H 0.7281 0.5251 0.9613 0.038 Uiso 1 1 calc R U . . .
C16B C 0.7460(4) 0.7652(11) 0.9320(3) 0.0485(17) Uani 1 1 d . . . . .
H16D H 0.7267 0.8424 0.9494 0.073 Uiso 1 1 calc R U . . .
H16E H 0.7911 0.7584 0.9590 0.073 Uiso 1 1 calc R U . . .
H16F H 0.7380 0.8171 0.8943 0.073 Uiso 1 1 calc R U . . .
C17B C 0.6468(3) 0.5853(11) 0.8842(3) 0.0432(15) Uani 1 1 d . . . . .
H17D H 0.6293 0.4622 0.8779 0.065 Uiso 1 1 calc R U . . .
H17E H 0.6301 0.6589 0.9047 0.065 Uiso 1 1 calc R U . . .
H17F H 0.6354 0.6410 0.8460 0.065 Uiso 1 1 calc R U . . .
O11 O 0.9388(3) 0.1715(9) 0.4924(2) 0.0645(15) Uani 1 1 d . . . . .
H11E H 0.9437 0.0950 0.4691 0.097 Uiso 1 1 d . U . . .
H11F H 0.9148 0.2611 0.4706 0.097 Uiso 1 1 d . U . . .
O12 O 0.7959(3) 0.5551(14) 0.4677(3) 0.098(3) Uani 1 1 d . . . . .
H12E H 0.7891 0.5553 0.4311 0.147 Uiso 1 1 d . U . . .
H12F H 0.7704 0.6346 0.4697 0.147 Uiso 1 1 d . U . . .
O13 O 0.8888(6) 0.021(2) 0.5404(6) 0.169(6) Uani 1 1 d . . . . .
H13E H 0.8886 -0.0661 0.5655 0.254 Uiso 1 1 d . U . . .
H13F H 0.8908 -0.0358 0.5125 0.254 Uiso 1 1 d . U . . .
O14 O 0.7280(4) 0.7323(17) 0.5062(3) 0.113(4) Uani 1 1 d . . . . .
H14E H 0.7388 0.6579 0.5364 0.169 Uiso 1 1 d . U . . .
H14F H 0.6941 0.6879 0.4761 0.169 Uiso 1 1 d . U . . .
O15 O 1.0000 0.4997(13) 1.0000 0.103(5) Uani 1 2 d S T P . .
H15E H 1.0000 0.3755 1.0000 0.050 Uiso 1 2 d S . P . .
O16 O 0.9344(4) 0.142(2) 1.0104(4) 0.193(8) Uani 1 1 d . . . . .
H16G H 0.9376 0.0649 1.0370 0.290 Uiso 1 1 d . U . . .
H16H H 0.9268 0.0889 0.9785 0.290 Uiso 1 1 d . U . . .


_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
Cu1 O1A 1.937(3) . ?
Cu1 N3A 1.979(4) . ?
Cu1 N1A 1.995(4) . ?
Cu1 N2A 2.018(4) . ?
Cu1 O3A 2.307(5) . ?
O1A C13A 1.272(7) . ?
O2A C13A 1.243(7) . ?
O3A N4A 1.253(6) . ?
O4A N4A 1.249(7) . ?
O5A N4A 1.244(7) . ?
N1A C1A 1.327(7) . ?
N1A C12A 1.361(7) . ?
N2A C10A 1.334(7) . ?
N2A C11A 1.356(6) . ?
N3A C14A 1.488(6) . ?
N3A H3A1 0.9100 . ?
N3A H3A2 0.9100 . ?
C1A C2A 1.406(8) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.359(8) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.412(8) . ?
C3A H3A 0.9500 . ?
C4A C12A 1.410(7) . ?
C4A C5A 1.444(8) . ?
C5A C6A 1.355(8) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.440(7) . ?
C6A H6A 0.9500 . ?
C7A C11A 1.402(7) . ?
C7A C8A 1.412(7) . ?
C8A C9A 1.368(7) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.402(7) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.433(7) . ?
C13A C14A 1.526(8) . ?
C14A C15A 1.543(8) . ?
C14A H14A 1.0000 . ?
C15A C17A 1.523(11) . ?
C15A C16A 1.535(9) . ?
C15A H15A 1.0000 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
Cu2 O1B 1.936(3) . ?
Cu2 N3B 1.984(4) . ?
Cu2 N1B 2.006(4) . ?
Cu2 N2B 2.020(4) . ?
Cu2 O3B 2.304(4) . ?
O1B C13B 1.281(6) . ?
O2B C13B 1.229(6) . ?
O3B N4B 1.252(6) . ?
O4B N4B 1.247(7) . ?
O5B N4B 1.243(6) . ?
N1B C1B 1.322(7) . ?
N1B C12B 1.355(7) . ?
N2B C10B 1.328(7) . ?
N2B C11B 1.366(6) . ?
N3B C14B 1.495(6) . ?
N3B H3B1 0.9100 . ?
N3B H3B2 0.9100 . ?
C1B C2B 1.404(7) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.368(8) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.397(8) . ?
C3B H3B 0.9500 . ?
C4B C12B 1.409(7) . ?
C4B C5B 1.444(8) . ?
C5B C6B 1.345(9) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.433(8) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.401(8) . ?
C7B C11B 1.405(7) . ?
C8B C9B 1.370(9) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.416(7) . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.424(7) . ?
C13B C14B 1.540(7) . ?
C14B C15B 1.528(7) . ?
C14B H14B 1.0000 . ?
C15B C16B 1.518(10) . ?
C15B C17B 1.532(8) . ?
C15B H15B 1.0000 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
O11 H11E 0.8760 . ?
O11 H11F 0.8787 . ?
O12 H12E 0.8831 . ?
O12 H12F 0.8771 . ?
O13 H13E 0.9138 . ?
O13 H13F 0.8584 . ?
O14 H14E 0.8848 . ?
O14 H14F 0.8786 . ?
O15 H15E 0.9123 . ?
O16 H16G 0.8665 . ?
O16 H16H 0.8485 . ?

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
O1A Cu1 N3A 84.59(17) . . ?
O1A Cu1 N1A 92.57(16) . . ?
N3A Cu1 N1A 173.5(2) . . ?
O1A Cu1 N2A 165.44(19) . . ?
N3A Cu1 N2A 98.75(17) . . ?
N1A Cu1 N2A 82.57(17) . . ?
O1A Cu1 O3A 95.33(18) . . ?
N3A Cu1 O3A 99.13(18) . . ?
N1A Cu1 O3A 86.99(17) . . ?
N2A Cu1 O3A 98.11(17) . . ?
C13A O1A Cu1 116.0(4) . . ?
N4A O3A Cu1 121.8(3) . . ?
C1A N1A C12A 118.3(5) . . ?
C1A N1A Cu1 129.3(4) . . ?
C12A N1A Cu1 112.4(3) . . ?
C10A N2A C11A 118.0(4) . . ?
C10A N2A Cu1 130.2(3) . . ?
C11A N2A Cu1 111.8(3) . . ?
C14A N3A Cu1 110.9(3) . . ?
C14A N3A H3A1 109.5 . . ?
Cu1 N3A H3A1 109.5 . . ?
C14A N3A H3A2 109.5 . . ?
Cu1 N3A H3A2 109.5 . . ?
H3A1 N3A H3A2 108.0 . . ?
O5A N4A O4A 120.8(5) . . ?
O5A N4A O3A 119.8(5) . . ?
O4A N4A O3A 119.3(5) . . ?
N1A C1A C2A 122.2(5) . . ?
N1A C1A H1A 118.9 . . ?
C2A C1A H1A 118.9 . . ?
C3A C2A C1A 120.1(5) . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C3A C4A 119.4(5) . . ?
C2A C3A H3A 120.3 . . ?
C4A C3A H3A 120.3 . . ?
C12A C4A C3A 117.0(5) . . ?
C12A C4A C5A 118.7(5) . . ?
C3A C4A C5A 124.3(5) . . ?
C6A C5A C4A 120.5(5) . . ?
C6A C5A H5A 119.7 . . ?
C4A C5A H5A 119.7 . . ?
C5A C6A C7A 121.6(5) . . ?
C5A C6A H6A 119.2 . . ?
C7A C6A H6A 119.2 . . ?
C11A C7A C8A 116.8(4) . . ?
C11A C7A C6A 118.9(5) . . ?
C8A C7A C6A 124.2(4) . . ?
C9A C8A C7A 119.4(5) . . ?
C9A C8A H8A 120.3 . . ?
C7A C8A H8A 120.3 . . ?
C8A C9A C10A 119.9(5) . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
N2A C10A C9A 122.2(5) . . ?
N2A C10A H10A 118.9 . . ?
C9A C10A H10A 118.9 . . ?
N2A C11A C7A 123.7(4) . . ?
N2A C11A C12A 116.6(4) . . ?
C7A C11A C12A 119.7(4) . . ?
N1A C12A C4A 123.0(5) . . ?
N1A C12A C11A 116.5(4) . . ?
C4A C12A C11A 120.5(5) . . ?
O2A C13A O1A 124.2(5) . . ?
O2A C13A C14A 118.0(5) . . ?
O1A C13A C14A 117.8(5) . . ?
N3A C14A C13A 109.7(4) . . ?
N3A C14A C15A 112.8(5) . . ?
C13A C14A C15A 110.5(4) . . ?
N3A C14A H14A 107.9 . . ?
C13A C14A H14A 107.9 . . ?
C15A C14A H14A 107.9 . . ?
C17A C15A C16A 110.2(7) . . ?
C17A C15A C14A 111.7(5) . . ?
C16A C15A C14A 112.7(5) . . ?
C17A C15A H15A 107.3 . . ?
C16A C15A H15A 107.3 . . ?
C14A C15A H15A 107.3 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
O1B Cu2 N3B 84.13(15) . . ?
O1B Cu2 N1B 92.76(16) . . ?
N3B Cu2 N1B 175.63(19) . . ?
O1B Cu2 N2B 165.54(19) . . ?
N3B Cu2 N2B 100.03(16) . . ?
N1B Cu2 N2B 82.25(17) . . ?
O1B Cu2 O3B 94.14(19) . . ?
N3B Cu2 O3B 97.09(16) . . ?
N1B Cu2 O3B 86.18(16) . . ?
N2B Cu2 O3B 99.03(17) . . ?
C13B O1B Cu2 114.5(3) . . ?
N4B O3B Cu2 126.1(3) . . ?
C1B N1B C12B 118.6(5) . . ?
C1B N1B Cu2 129.0(4) . . ?
C12B N1B Cu2 112.4(3) . . ?
C10B N2B C11B 118.5(4) . . ?
C10B N2B Cu2 129.6(3) . . ?
C11B N2B Cu2 111.8(3) . . ?
C14B N3B Cu2 107.4(3) . . ?
C14B N3B H3B1 110.2 . . ?
Cu2 N3B H3B1 110.2 . . ?
C14B N3B H3B2 110.2 . . ?
Cu2 N3B H3B2 110.2 . . ?
H3B1 N3B H3B2 108.5 . . ?
O5B N4B O4B 121.6(5) . . ?
O5B N4B O3B 119.0(5) . . ?
O4B N4B O3B 119.3(5) . . ?
N1B C1B C2B 122.5(5) . . ?
N1B C1B H1B 118.8 . . ?
C2B C1B H1B 118.8 . . ?
C3B C2B C1B 119.2(5) . . ?
C3B C2B H2B 120.4 . . ?
C1B C2B H2B 120.4 . . ?
C2B C3B C4B 119.8(5) . . ?
C2B C3B H3B 120.1 . . ?
C4B C3B H3B 120.1 . . ?
C3B C4B C12B 117.3(5) . . ?
C3B C4B C5B 124.7(5) . . ?
C12B C4B C5B 118.0(5) . . ?
C6B C5B C4B 121.6(5) . . ?
C6B C5B H5B 119.2 . . ?
C4B C5B H5B 119.2 . . ?
C5B C6B C7B 121.2(5) . . ?
C5B C6B H6B 119.4 . . ?
C7B C6B H6B 119.4 . . ?
C8B C7B C11B 116.8(5) . . ?
C8B C7B C6B 124.5(5) . . ?
C11B C7B C6B 118.7(5) . . ?
C9B C8B C7B 120.2(5) . . ?
C9B C8B H8B 119.9 . . ?
C7B C8B H8B 119.9 . . ?
C8B C9B C10B 119.5(5) . . ?
C8B C9B H9B 120.2 . . ?
C10B C9B H9B 120.2 . . ?
N2B C10B C9B 121.6(5) . . ?
N2B C10B H10B 119.2 . . ?
C9B C10B H10B 119.2 . . ?
N2B C11B C7B 123.3(5) . . ?
N2B C11B C12B 116.5(4) . . ?
C7B C11B C12B 120.2(4) . . ?
N1B C12B C4B 122.7(5) . . ?
N1B C12B C11B 117.0(4) . . ?
C4B C12B C11B 120.3(5) . . ?
O2B C13B O1B 124.0(5) . . ?
O2B C13B C14B 119.3(4) . . ?
O1B C13B C14B 116.7(4) . . ?
N3B C14B C15B 114.1(4) . . ?
N3B C14B C13B 109.0(4) . . ?
C15B C14B C13B 112.6(4) . . ?
N3B C14B H14B 106.9 . . ?
C15B C14B H14B 106.9 . . ?
C13B C14B H14B 106.9 . . ?
C16B C15B C14B 113.1(5) . . ?
C16B C15B C17B 110.2(6) . . ?
C14B C15B C17B 111.2(5) . . ?
C16B C15B H15B 107.4 . . ?
C14B C15B H15B 107.4 . . ?
C17B C15B H15B 107.4 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
H11E O11 H11F 108.2 . . ?
H12E O12 H12F 107.7 . . ?
H13E O13 H13F 106.6 . . ?
H14E O14 H14F 107.4 . . ?
H16G O16 H16H 111.9 . . ?

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
Cu1 O3A N4A O5A 19.1(7) . . . . ?
Cu1 O3A N4A O4A -157.7(4) . . . . ?
C12A N1A C1A C2A 1.0(8) . . . . ?
Cu1 N1A C1A C2A 179.9(4) . . . . ?
N1A C1A C2A C3A -2.2(9) . . . . ?
C1A C2A C3A C4A 1.8(9) . . . . ?
C2A C3A C4A C12A -0.3(8) . . . . ?
C2A C3A C4A C5A -179.6(6) . . . . ?
C12A C4A C5A C6A 1.1(8) . . . . ?
C3A C4A C5A C6A -179.6(6) . . . . ?
C4A C5A C6A C7A 0.0(8) . . . . ?
C5A C6A C7A C11A -1.4(8) . . . . ?
C5A C6A C7A C8A 179.2(6) . . . . ?
C11A C7A C8A C9A 1.0(8) . . . . ?
C6A C7A C8A C9A -179.6(5) . . . . ?
C7A C8A C9A C10A -0.7(8) . . . . ?
C11A N2A C10A C9A 0.2(8) . . . . ?
Cu1 N2A C10A C9A -177.6(4) . . . . ?
C8A C9A C10A N2A 0.1(9) . . . . ?
C10A N2A C11A C7A 0.2(8) . . . . ?
Cu1 N2A C11A C7A 178.4(4) . . . . ?
C10A N2A C11A C12A 178.4(5) . . . . ?
Cu1 N2A C11A C12A -3.4(6) . . . . ?
C8A C7A C11A N2A -0.8(8) . . . . ?
C6A C7A C11A N2A 179.9(5) . . . . ?
C8A C7A C11A C12A -179.0(5) . . . . ?
C6A C7A C11A C12A 1.7(8) . . . . ?
C1A N1A C12A C4A 0.5(8) . . . . ?
Cu1 N1A C12A C4A -178.5(4) . . . . ?
C1A N1A C12A C11A 179.9(5) . . . . ?
Cu1 N1A C12A C11A 0.8(6) . . . . ?
C3A C4A C12A N1A -0.9(8) . . . . ?
C5A C4A C12A N1A 178.5(5) . . . . ?
C3A C4A C12A C11A 179.8(5) . . . . ?
C5A C4A C12A C11A -0.9(8) . . . . ?
N2A C11A C12A N1A 1.8(7) . . . . ?
C7A C11A C12A N1A -179.9(5) . . . . ?
N2A C11A C12A C4A -178.9(5) . . . . ?
C7A C11A C12A C4A -0.5(8) . . . . ?
Cu1 O1A C13A O2A 171.8(5) . . . . ?
Cu1 O1A C13A C14A -9.5(7) . . . . ?
Cu1 N3A C14A C13A 4.9(5) . . . . ?
Cu1 N3A C14A C15A 128.5(4) . . . . ?
O2A C13A C14A N3A -178.4(5) . . . . ?
O1A C13A C14A N3A 2.8(7) . . . . ?
O2A C13A C14A C15A 56.6(7) . . . . ?
O1A C13A C14A C15A -122.2(6) . . . . ?
N3A C14A C15A C17A -67.7(6) . . . . ?
C13A C14A C15A C17A 55.5(7) . . . . ?
N3A C14A C15A C16A 56.9(8) . . . . ?
C13A C14A C15A C16A -179.9(6) . . . . ?
Cu2 O3B N4B O5B -21.8(7) . . . . ?
Cu2 O3B N4B O4B 156.7(4) . . . . ?
C12B N1B C1B C2B 0.8(8) . . . . ?
Cu2 N1B C1B C2B 179.0(4) . . . . ?
N1B C1B C2B C3B 0.0(9) . . . . ?
C1B C2B C3B C4B -0.7(9) . . . . ?
C2B C3B C4B C12B 0.5(8) . . . . ?
C2B C3B C4B C5B -179.6(6) . . . . ?
C3B C4B C5B C6B 179.3(6) . . . . ?
C12B C4B C5B C6B -0.8(8) . . . . ?
C4B C5B C6B C7B 0.3(9) . . . . ?
C5B C6B C7B C8B 179.6(6) . . . . ?
C5B C6B C7B C11B -0.3(9) . . . . ?
C11B C7B C8B C9B 1.1(9) . . . . ?
C6B C7B C8B C9B -178.7(6) . . . . ?
C7B C8B C9B C10B -0.3(9) . . . . ?
C11B N2B C10B C9B 0.7(8) . . . . ?
Cu2 N2B C10B C9B -179.3(4) . . . . ?
C8B C9B C10B N2B -0.6(9) . . . . ?
C10B N2B C11B C7B 0.2(8) . . . . ?
Cu2 N2B C11B C7B -179.8(5) . . . . ?
C10B N2B C11B C12B 178.2(5) . . . . ?
Cu2 N2B C11B C12B -1.8(6) . . . . ?
C8B C7B C11B N2B -1.1(9) . . . . ?
C6B C7B C11B N2B 178.7(5) . . . . ?
C8B C7B C11B C12B -179.1(5) . . . . ?
C6B C7B C11B C12B 0.8(9) . . . . ?
C1B N1B C12B C4B -1.0(8) . . . . ?
Cu2 N1B C12B C4B -179.4(4) . . . . ?
C1B N1B C12B C11B 178.2(5) . . . . ?
Cu2 N1B C12B C11B -0.2(6) . . . . ?
C3B C4B C12B N1B 0.4(8) . . . . ?
C5B C4B C12B N1B -179.5(5) . . . . ?
C3B C4B C12B C11B -178.8(5) . . . . ?
C5B C4B C12B C11B 1.3(8) . . . . ?
N2B C11B C12B N1B 1.4(7) . . . . ?
C7B C11B C12B N1B 179.5(5) . . . . ?
N2B C11B C12B C4B -179.4(5) . . . . ?
C7B C11B C12B C4B -1.3(8) . . . . ?
Cu2 O1B C13B O2B 168.5(6) . . . . ?
Cu2 O1B C13B C14B -11.1(7) . . . . ?
Cu2 N3B C14B C15B 152.5(4) . . . . ?
Cu2 N3B C14B C13B 25.8(5) . . . . ?
O2B C13B C14B N3B 169.7(6) . . . . ?
O1B C13B C14B N3B -10.7(7) . . . . ?
O2B C13B C14B C15B 42.2(8) . . . . ?
O1B C13B C14B C15B -138.3(6) . . . . ?
N3B C14B C15B C16B -63.4(6) . . . . ?
C13B C14B C15B C16B 61.4(7) . . . . ?
N3B C14B C15B C17B 61.1(7) . . . . ?
C13B C14B C15B C17B -174.1(5) . . . . ?

_refine_diff_density_max         1.464
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.095

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_ss10
_database_code_depnum_ccdc_archive 'CCDC 1479245'
_audit_update_record             
;
2016-05-11 deposited with the CCDC.	2020-06-23 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   9.4999(7)
_cell_length_b                   7.9533(5)
_cell_length_c                   27.6097(19)
_cell_angle_alpha                90
_cell_angle_beta                 97.847(2)
_cell_angle_gamma                90
_cell_volume                     2066.53
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C13 C 0.2090(7) 0.0518(10) 0.4234(3)
C14 C 0.2003(11) 0.072(3) 0.3689(3)
H14 H 0.2366 -0.0414 0.3637
C15 C 0.0690(7) 0.0466(11) 0.3371(3)
H15 H 0.0155 -0.0482 0.3479
C16 C -0.0034(16) 0.209(2) 0.3438(6)
H16A H -0.0952 0.2096 0.3243
H16B H 0.0526 0.3000 0.3337
H16C H -0.0144 0.2229 0.3776
C17 C 0.0655(14) 0.046(3) 0.2844(4)
H17A H -0.0308 0.0326 0.2691
H17B H 0.1221 -0.0454 0.2751
H17C H 0.1027 0.1504 0.2742
N3 N 0.3207(6) 0.1562(9) 0.3537(2)
O1 O 0.3206(5) 0.1075(7) 0.44765(16)
O1W O 0.5933(6) -0.0226(8) 0.4086(2)
O3 O 0.1142(5) -0.0229(8) 0.44110(18)
H1O1 H 0.596(8) -0.034(10) 0.383(3)
H1N3 H 0.283(6) 0.249(5) 0.339(2)
H2O1 H 0.673(10) 0.040(17) 0.415(5)
H2N3 H 0.34(2) 0.095(16) 0.325(8)
C1 C 0.5570(7) 0.2698(10) 0.5187(2)
H1 H 0.4882 0.1928 0.5252
C2 C 0.6432(8) 0.3455(10) 0.5581(3)
H2 H 0.6321 0.3187 0.5901
C3 C 0.7426(8) 0.4580(11) 0.5486(3)
H3 H 0.8005 0.5089 0.5743
C4 C 0.7592(7) 0.4984(10) 0.5006(3)
C5 C 0.8607(8) 0.6172(11) 0.4864(4)
H5 H 0.9213 0.6727 0.5105
C6 C 0.8698(8) 0.6498(10) 0.4389(4)
H6 H 0.9350 0.7288 0.4309
C7 C 0.7795(7) 0.5634(9) 0.4006(3)
C8 C 0.7829(9) 0.5879(12) 0.3503(3)
H8 H 0.8446 0.6667 0.3399
C9 C 0.6966(9) 0.4971(13) 0.3171(3)
H9 H 0.7008 0.5102 0.2839
C10 C 0.6010(8) 0.3831(11) 0.3333(3)
H10 H 0.5412 0.3220 0.3103
C11 C 0.6831(6) 0.4486(8) 0.4138(3)
C12 C 0.6715(6) 0.4157(8) 0.4637(2)
N1 N 0.5706(5) 0.3045(7) 0.47330(18)
N2 N 0.5926(5) 0.3592(7) 0.3804(2)
Cu1 Cu 0.46011(8) 0.20927(11) 0.41219(3)
N4 N 0.3062(8) 0.5370(13) 0.2849(3)
O4 O 0.2751(10) 0.5534(13) 0.3256(3)
O5 O 0.2915(8) 0.3986(11) 0.2644(3)
O6 O 0.3567(9) 0.6527(11) 0.2624(3)
O2W O 0.8436(6) 0.0852(8) 0.4572(2)
H1O2 H 0.831(9) 0.068(12) 0.485(3)
H2O2 H 0.912(9) 0.054(11) 0.448(3)
O3W O 0.5098(10) 0.9196(12) 0.3096(3)
H1OA H 0.45(2) 0.83(3) 0.300(7)
H2OA H 0.570(13) 0.941(17) 0.292(4)

#END
