# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fv060
_database_code_depnum_ccdc_archive 'CCDC 1423822'
_audit_update_record             
;
2015-09-11 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;
_audit_creation_date             2015-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H18 Cu3 N10 O15'
_chemical_formula_sum            'C28 H18 Cu3 N10 O15'
_chemical_formula_weight         925.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H18 Cu3 N10 O15'
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'
Cu Cu -1.9646 0.5888 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.9770(19)
_cell_length_b                   18.3536(13)
_cell_length_c                   14.7633(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.413(6)
_cell_angle_gamma                90
_cell_volume                     8661.8(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2445
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.2400
_cell_measurement_theta_min      4.0450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3704
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_Laue_measured_fraction_full 0.861
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19463
_diffrn_reflns_point_group_measured_fraction_full 0.861
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         4.060
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 0.861
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -114.00  -11.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.7283  -60.0000 -156.0000 103

#__ type_ start__ end____ width___ exp.time_
  2 omega  -42.00   27.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.7283   60.0000  -17.0000 69

#__ type_ start__ end____ width___ exp.time_
  3 omega -108.00  -83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -60.0000 -156.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   86.00  112.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   60.0000  -17.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  140.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   60.0000  -17.0000 38

#__ type_ start__ end____ width___ exp.time_
  6 omega   40.00  130.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -60.0000 -156.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega   58.00  130.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       39.7283  178.0000  -90.0000 72

#__ type_ start__ end____ width___ exp.time_
  8 omega  -42.00   13.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000   45.0000  150.0000 55

#__ type_ start__ end____ width___ exp.time_
  9 omega  -64.00  -39.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000   60.0000  -17.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   96.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
 11 omega   57.00  137.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
 12 omega   93.00  169.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
 13 omega  104.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  150.0000 74

#__ type_ start__ end____ width___ exp.time_
 14 omega   52.00   84.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
 15 omega   50.00   76.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   81.00   93.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -60.0000 12

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   60.0000 60
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0399074000
_diffrn_orient_matrix_UB_12      -0.0375200000
_diffrn_orient_matrix_UB_13      0.0375326000
_diffrn_orient_matrix_UB_21      -0.0262543000
_diffrn_orient_matrix_UB_22      -0.0415503000
_diffrn_orient_matrix_UB_23      0.0692591000
_diffrn_orient_matrix_UB_31      -0.0064722000
_diffrn_orient_matrix_UB_32      -0.0624103000
_diffrn_orient_matrix_UB_33      -0.0685314000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4319
_reflns_number_total             6741
_reflns_odcompleteness_completeness 86.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.520
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6741
_refine_ls_number_restraints     426
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0777
_refine_ls_restrained_S_all      0.936
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1221P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2179
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.0025 and sigma for 1-3 distances of 0.0025
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.005 and
sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C11(H11), C15(H15), C17(H17), C19(H19), C28(H28),
 C29(H29)
4.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.26066(2) 0.07211(5) 0.18180(5) 0.0186(2) Uani 1 1 d . U . . .
Cu2 Cu 0.23850(2) -0.00245(5) 0.32624(5) 0.0186(2) Uani 1 1 d . U . . .
Cu3 Cu 0.02472(2) -0.22609(5) 0.32311(6) 0.0213(2) Uani 1 1 d . U . . .
O1 O 0.27724(12) -0.0211(2) 0.1296(3) 0.0244(7) Uani 1 1 d . U . . .
O2 O 0.25402(13) -0.0837(2) 0.2487(3) 0.0251(7) Uani 1 1 d . U . . .
O3 O 0.31475(12) 0.0772(3) 0.2466(3) 0.0261(8) Uani 1 1 d . U . . .
O4 O 0.29744(12) 0.0071(3) 0.3658(3) 0.0267(8) Uani 1 1 d . U . . .
O5 O 0.20270(12) 0.0499(3) 0.1391(3) 0.0257(8) Uani 1 1 d . U . . .
O6 O 0.18270(11) -0.0029(3) 0.2689(3) 0.0248(8) Uani 1 1 d . U . . .
O7 O 0.27829(12) 0.1369(2) 0.0655(3) 0.0252(8) Uani 1 1 d . U . . .
O8 O 0.22357(13) -0.0608(3) 0.4480(3) 0.0273(9) Uani 1 1 d . U . . .
O9 O 0.23943(13) 0.1538(2) 0.2517(3) 0.0247(8) Uani 1 1 d . U . . .
O10 O 0.22596(13) 0.0926(2) 0.3793(3) 0.0243(8) Uani 1 1 d . U . . .
O11 O 0.05189(12) -0.1449(3) 0.2618(3) 0.0273(8) Uani 1 1 d . U . . .
O12 O 0.05510(12) -0.2950(3) 0.2483(3) 0.0281(8) Uani 1 1 d . U . . .
O13 O -0.00832(13) -0.3085(3) 0.3675(3) 0.0289(9) Uani 1 1 d . U . . .
O14 O -0.01639(12) -0.1566(3) 0.3711(3) 0.0272(9) Uani 1 1 d . U . . .
O15 O 0.06762(14) -0.2143(3) 0.4355(3) 0.0375(11) Uani 1 1 d . U . . .
N1 N 0.32320(18) -0.2050(4) -0.0929(4) 0.0358(11) Uani 1 1 d . U . . .
N2 N 0.3330(2) -0.2623(4) -0.1300(4) 0.0436(14) Uani 1 1 d . U . . .
N3 N 0.3422(3) -0.3105(5) -0.1718(5) 0.072(3) Uani 1 1 d . U . . .
N4 N 0.43964(18) -0.0307(4) 0.5324(5) 0.0456(13) Uani 1 1 d . U . . .
N5 N 0.41630(19) -0.0801(4) 0.5618(5) 0.0443(14) Uani 1 1 d . U . . .
N6 N 0.3971(2) -0.1246(5) 0.5907(5) 0.0549(19) Uani 1 1 d . U . . .
N7 N 0.07803(18) 0.0453(4) -0.0660(4) 0.0413(12) Uani 1 1 d . U . . .
N8 N 0.04973(18) 0.0160(4) -0.1139(4) 0.0390(13) Uani 1 1 d . U . . .
N9 N 0.0254(2) -0.0062(4) -0.1632(5) 0.0472(16) Uani 1 1 d . U . . .
N10 N 0.31026(16) 0.2202(3) -0.0195(4) 0.0284(10) Uani 1 1 d . U . . .
C1 C 0.26826(16) -0.0760(3) 0.1712(3) 0.0166(8) Uani 1 1 d . U . . .
C2 C 0.28002(17) -0.1485(4) 0.1240(4) 0.0212(8) Uani 1 1 d . U . . .
C3 C 0.29761(18) -0.1470(4) 0.0366(4) 0.0257(10) Uani 1 1 d . U . . .
H3 H 0.3028 -0.1020 0.0070 0.031 Uiso 1 1 calc R . . . .
C4 C 0.30691(19) -0.2117(4) -0.0041(4) 0.0278(10) Uani 1 1 d . U . . .
C5 C 0.29931(17) -0.2791(4) 0.0375(4) 0.0227(9) Uani 1 1 d . U . . .
H5 H 0.3060 -0.3234 0.0078 0.027 Uiso 1 1 calc R . . . .
C6 C 0.28203(17) -0.2798(3) 0.1220(4) 0.0203(9) Uani 1 1 d . U . . .
C7 C 0.27237(17) -0.2150(3) 0.1655(4) 0.0202(9) Uani 1 1 d . U . . .
H7 H 0.2605 -0.2162 0.2239 0.024 Uiso 1 1 calc R . . . .
C8 C 0.27114(17) -0.3502(4) 0.1681(4) 0.0208(10) Uani 1 1 d . U . . .
C9 C 0.32244(17) 0.0449(4) 0.3210(4) 0.0242(9) Uani 1 1 d . U . . .
C10 C 0.36725(17) 0.0517(4) 0.3579(4) 0.0262(11) Uani 1 1 d . U . . .
C11 C 0.38091(19) 0.0061(4) 0.4283(5) 0.0323(12) Uani 1 1 d . U . . .
H11 H 0.3626 -0.0290 0.4532 0.039 Uiso 1 1 calc R . . . .
C12 C 0.4222(2) 0.0130(5) 0.4615(5) 0.0394(13) Uani 1 1 d . U . . .
C13 C 0.17672(16) 0.0174(4) 0.1887(4) 0.0237(9) Uani 1 1 d . U . . .
C14 C 0.13509(17) -0.0004(4) 0.1443(4) 0.0264(10) Uani 1 1 d . U . . .
C15 C 0.12428(18) 0.0307(4) 0.0614(4) 0.0302(11) Uani 1 1 d . U . . .
H15 H 0.1421 0.0657 0.0347 0.036 Uiso 1 1 calc R . . . .
C16 C 0.08635(19) 0.0098(4) 0.0168(5) 0.0343(11) Uani 1 1 d . U . . .
C17 C 0.06131(18) -0.0426(4) 0.0549(5) 0.0319(11) Uani 1 1 d . U . . .
H17 H 0.0366 -0.0585 0.0237 0.038 Uiso 1 1 calc R . . . .
C18 C 0.07211(18) -0.0718(4) 0.1384(4) 0.0283(10) Uani 1 1 d . U . . .
C19 C 0.10839(16) -0.0496(4) 0.1859(4) 0.0250(10) Uani 1 1 d . U . . .
H19 H 0.1147 -0.0676 0.2451 0.030 Uiso 1 1 calc R . . . .
C20 C 0.04435(17) -0.1296(4) 0.1807(4) 0.0267(10) Uani 1 1 d . U . . .
C21 C 0.30082(18) 0.1942(4) 0.0615(4) 0.0246(10) Uani 1 1 d . U . . .
C22 C 0.3164(2) 0.2331(4) 0.1442(4) 0.0294(13) Uani 1 1 d . U . . .
H22A H 0.3047 0.2104 0.1980 0.044 Uiso 1 1 calc GR . . . .
H22B H 0.3078 0.2843 0.1411 0.044 Uiso 1 1 calc GR . . . .
H22C H 0.3470 0.2303 0.1479 0.044 Uiso 1 1 calc GR . . . .
C23 C 0.2970(3) 0.1798(5) -0.1012(5) 0.0430(18) Uani 1 1 d . U . . .
H23A H 0.3054 0.1286 -0.0950 0.065 Uiso 1 1 calc GR . . . .
H23B H 0.3102 0.2010 -0.1543 0.065 Uiso 1 1 calc GR . . . .
H23C H 0.2665 0.1827 -0.1089 0.065 Uiso 1 1 calc GR . . . .
C24 C 0.3323(2) 0.2879(4) -0.0337(5) 0.0360(15) Uani 1 1 d . U . . .
H24A H 0.3148 0.3208 -0.0706 0.054 Uiso 1 1 calc GR . . . .
H24B H 0.3584 0.2781 -0.0651 0.054 Uiso 1 1 calc GR . . . .
H24C H 0.3388 0.3108 0.0249 0.054 Uiso 1 1 calc GR . . . .
C26 C 0.04120(17) -0.3251(4) 0.1763(4) 0.0269(10) Uani 1 1 d . U . . .
C27 C 0.06734(18) -0.3859(4) 0.1409(5) 0.0300(11) Uani 1 1 d . U . . .
C28 C 0.05227(19) -0.4325(4) 0.0706(5) 0.0349(13) Uani 1 1 d . U . . .
H28 H 0.0248 -0.4263 0.0458 0.042 Uiso 1 1 calc R . . . .
C29 C 0.10745(18) -0.3963(4) 0.1773(4) 0.0275(12) Uani 1 1 d . U . . .
H29 H 0.1172 -0.3671 0.2266 0.033 Uiso 1 1 calc R . . . .


_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 Cu2 2.6451(12) . ?
Cu1 O1 1.955(5) . ?
Cu1 O3 1.958(4) . ?
Cu1 O5 1.985(4) . ?
Cu1 O7 2.174(4) . ?
Cu1 O9 1.951(4) . ?
Cu2 O2 1.952(4) . ?
Cu2 O4 1.967(4) . ?
Cu2 O6 1.956(4) . ?
Cu2 O8 2.156(4) . ?
Cu2 O10 1.957(5) . ?
Cu3 Cu3 2.6441(17) 2 ?
Cu3 O11 1.958(5) . ?
Cu3 O12 1.954(4) . ?
Cu3 O13 1.967(5) . ?
Cu3 O14 1.975(4) . ?
Cu3 O15 2.137(4) . ?
O1 C1 1.218(7) . ?
O2 C1 1.250(7) . ?
O3 C9 1.267(8) . ?
O4 C9 1.258(8) . ?
O5 C13 1.269(7) . ?
O6 C13 1.251(8) . ?
O7 C21 1.278(8) . ?
O9 C8 1.243(7) 4 ?
O10 C8 1.267(7) 4 ?
O11 C20 1.248(8) . ?
O12 C26 1.268(8) . ?
O13 C26 1.258(7) 2 ?
O14 C20 1.263(7) 2 ?
N1 N2 1.231(9) . ?
N1 C4 1.429(8) . ?
N2 N3 1.121(10) . ?
N4 N5 1.259(9) . ?
N4 C12 1.422(10) . ?
N5 N6 1.112(10) . ?
N7 N8 1.256(9) . ?
N7 C16 1.405(9) . ?
N8 N9 1.129(9) . ?
N10 C21 1.328(8) . ?
N10 C23 1.470(9) . ?
N10 C24 1.448(8) . ?
C1 C2 1.552(8) . ?
C2 C3 1.421(8) . ?
C2 C7 1.390(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(9) . ?
C4 C5 1.405(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(9) . ?
C6 C7 1.391(8) . ?
C6 C8 1.504(8) . ?
C7 H7 0.9500 . ?
C9 C10 1.526(7) . ?
C10 C11 1.396(10) . ?
C10 C29 1.363(9) 4 ?
C11 H11 0.9500 . ?
C11 C12 1.403(9) . ?
C12 C28 1.382(9) 4 ?
C13 C14 1.505(8) . ?
C14 C15 1.387(9) . ?
C14 C19 1.395(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.418(9) . ?
C16 C17 1.380(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(10) . ?
C18 C19 1.402(8) . ?
C18 C20 1.527(8) . ?
C19 H19 0.9500 . ?
C20 O14 1.263(7) 2 ?
C21 C22 1.490(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 O13 1.258(7) 2 ?
C26 C27 1.496(8) . ?
C27 C28 1.420(10) . ?
C27 C29 1.392(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu2 86.89(12) . . ?
O1 Cu1 O3 89.38(19) . . ?
O1 Cu1 O5 87.43(18) . . ?
O1 Cu1 O7 95.10(17) . . ?
O3 Cu1 Cu2 83.21(13) . . ?
O3 Cu1 O5 166.26(18) . . ?
O3 Cu1 O7 96.70(16) . . ?
O5 Cu1 Cu2 83.27(12) . . ?
O5 Cu1 O7 96.90(16) . . ?
O7 Cu1 Cu2 178.00(13) . . ?
O9 Cu1 Cu2 82.39(13) . . ?
O9 Cu1 O1 169.13(18) . . ?
O9 Cu1 O3 91.15(19) . . ?
O9 Cu1 O5 89.51(18) . . ?
O9 Cu1 O7 95.61(17) . . ?
O2 Cu2 Cu1 81.12(13) . . ?
O2 Cu2 O4 89.24(19) . . ?
O2 Cu2 O6 89.16(18) . . ?
O2 Cu2 O8 99.99(18) . . ?
O2 Cu2 O10 166.73(18) . . ?
O4 Cu2 Cu1 85.36(13) . . ?
O4 Cu2 O8 91.57(17) . . ?
O6 Cu2 Cu1 84.99(12) . . ?
O6 Cu2 O4 170.35(18) . . ?
O6 Cu2 O8 98.08(17) . . ?
O6 Cu2 O10 89.05(18) . . ?
O8 Cu2 Cu1 176.73(12) . . ?
O10 Cu2 Cu1 85.62(12) . . ?
O10 Cu2 O4 90.33(19) . . ?
O10 Cu2 O8 93.28(17) . . ?
O11 Cu3 Cu3 83.45(13) . 2 ?
O11 Cu3 O13 170.96(18) . . ?
O11 Cu3 O14 88.92(19) . . ?
O11 Cu3 O15 89.91(19) . . ?
O12 Cu3 Cu3 80.43(13) . 2 ?
O12 Cu3 O11 89.9(2) . . ?
O12 Cu3 O13 88.2(2) . . ?
O12 Cu3 O14 164.85(18) . . ?
O12 Cu3 O15 100.71(18) . . ?
O13 Cu3 Cu3 87.52(13) . 2 ?
O13 Cu3 O14 90.5(2) . . ?
O13 Cu3 O15 99.1(2) . . ?
O14 Cu3 Cu3 84.43(13) . 2 ?
O14 Cu3 O15 94.39(19) . . ?
O15 Cu3 Cu3 173.27(15) . 2 ?
C1 O1 Cu1 117.1(4) . . ?
C1 O2 Cu2 123.6(4) . . ?
C9 O3 Cu1 123.5(4) . . ?
C9 O4 Cu2 120.7(4) . . ?
C13 O5 Cu1 122.2(4) . . ?
C13 O6 Cu2 121.7(3) . . ?
C21 O7 Cu1 130.1(4) . . ?
C8 O9 Cu1 124.5(4) 4 . ?
C8 O10 Cu2 119.9(4) 4 . ?
C20 O11 Cu3 122.5(4) . . ?
C26 O12 Cu3 125.9(4) . . ?
C26 O13 Cu3 117.6(4) 2 . ?
C20 O14 Cu3 120.2(4) 2 . ?
N2 N1 C4 115.9(6) . . ?
N3 N2 N1 172.8(9) . . ?
N5 N4 C12 115.8(6) . . ?
N6 N5 N4 176.8(8) . . ?
N8 N7 C16 114.2(6) . . ?
N9 N8 N7 173.7(8) . . ?
C21 N10 C23 119.3(6) . . ?
C21 N10 C24 124.1(6) . . ?
C24 N10 C23 116.5(6) . . ?
O1 C1 O2 130.7(6) . . ?
O1 C1 C2 114.8(5) . . ?
O2 C1 C2 114.3(5) . . ?
C3 C2 C1 119.8(6) . . ?
C7 C2 C1 120.5(5) . . ?
C7 C2 C3 119.7(6) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.5(6) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 N1 114.6(6) . . ?
C3 C4 C5 122.2(6) . . ?
C5 C4 N1 123.2(6) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(6) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C7 120.6(6) . . ?
C5 C6 C8 121.4(6) . . ?
C7 C6 C8 118.0(5) . . ?
C2 C7 C6 120.3(6) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O9 C8 O10 126.9(6) 4_545 4_545 ?
O9 C8 C6 116.9(5) 4_545 . ?
O10 C8 C6 116.2(5) 4_545 . ?
O3 C9 C10 115.6(5) . . ?
O4 C9 O3 127.0(5) . . ?
O4 C9 C10 117.5(6) . . ?
C11 C10 C9 119.4(6) . . ?
C29 C10 C9 118.9(6) 4 . ?
C29 C10 C11 121.8(6) 4 . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.7(6) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 N4 123.7(7) . . ?
C28 C12 N4 115.9(6) 4 . ?
C28 C12 C11 120.3(7) 4 . ?
O5 C13 C14 115.9(5) . . ?
O6 C13 O5 126.7(5) . . ?
O6 C13 C14 117.4(5) . . ?
C15 C14 C13 119.5(6) . . ?
C15 C14 C19 120.9(5) . . ?
C19 C14 C13 119.6(6) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.3(6) . . ?
C16 C15 H15 120.4 . . ?
N7 C16 C15 114.8(6) . . ?
C17 C16 N7 125.3(6) . . ?
C17 C16 C15 119.9(6) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(6) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 121.3(6) . . ?
C17 C18 C20 120.0(6) . . ?
C19 C18 C20 118.6(6) . . ?
C14 C19 C18 118.4(6) . . ?
C14 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
O11 C20 O14 127.6(6) . 2 ?
O11 C20 C18 116.6(5) . . ?
O14 C20 C18 115.8(6) 2 . ?
O7 C21 N10 118.6(6) . . ?
O7 C21 C22 122.3(6) . . ?
N10 C21 C22 119.2(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N10 C23 H23A 109.5 . . ?
N10 C23 H23B 109.5 . . ?
N10 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N10 C24 H24A 109.5 . . ?
N10 C24 H24B 109.5 . . ?
N10 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O12 C26 C27 115.5(5) . . ?
O13 C26 O12 126.6(6) 2 . ?
O13 C26 C27 117.9(6) 2 . ?
C28 C27 C26 121.5(5) . . ?
C29 C27 C26 119.0(6) . . ?
C29 C27 C28 119.5(6) . . ?
C12 C28 C27 119.6(6) 4_545 . ?
C12 C28 H28 120.2 4_545 . ?
C27 C28 H28 120.2 . . ?
C10 C29 C27 119.9(6) 4_545 . ?
C10 C29 H29 120.0 4_545 . ?
C27 C29 H29 120.0 . . ?

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 O1 C1 O2 -9.3(8) . . . . ?
Cu1 O1 C1 C2 176.8(3) . . . . ?
Cu1 O3 C9 O4 -2.1(10) . . . . ?
Cu1 O3 C9 C10 176.4(4) . . . . ?
Cu1 O5 C13 O6 2.1(10) . . . . ?
Cu1 O5 C13 C14 -175.7(4) . . . . ?
Cu1 O7 C21 N10 173.8(4) . . . . ?
Cu1 O7 C21 C22 -6.8(9) . . . . ?
Cu2 O2 C1 O1 3.8(8) . . . . ?
Cu2 O2 C1 C2 177.6(3) . . . . ?
Cu2 O4 C9 O3 -3.6(10) . . . . ?
Cu2 O4 C9 C10 177.9(4) . . . . ?
Cu2 O6 C13 O5 -11.0(10) . . . . ?
Cu2 O6 C13 C14 166.7(4) . . . . ?
Cu3 O11 C20 O14 7.9(9) . . . 2 ?
Cu3 O11 C20 C18 -171.8(4) . . . . ?
Cu3 O12 C26 O13 11.4(10) . . . 2 ?
Cu3 O12 C26 C27 -169.1(4) . . . . ?
O1 C1 C2 C3 -3.4(7) . . . . ?
O1 C1 C2 C7 178.4(5) . . . . ?
O2 C1 C2 C3 -178.3(5) . . . . ?
O2 C1 C2 C7 3.5(7) . . . . ?
O3 C9 C10 C11 -166.6(6) . . . . ?
O3 C9 C10 C29 15.1(9) . . . 4 ?
O4 C9 C10 C11 12.1(10) . . . . ?
O4 C9 C10 C29 -166.2(6) . . . 4 ?
O5 C13 C14 C15 -12.4(10) . . . . ?
O5 C13 C14 C19 165.8(6) . . . . ?
O6 C13 C14 C15 169.6(6) . . . . ?
O6 C13 C14 C19 -12.2(9) . . . . ?
O12 C26 C27 C28 168.9(7) . . . . ?
O12 C26 C27 C29 -11.7(9) . . . . ?
O13 C26 C27 C28 -11.5(10) 2 . . . ?
O13 C26 C27 C29 167.9(6) 2 . . . ?
N1 C4 C5 C6 -177.5(6) . . . . ?
N2 N1 C4 C3 177.9(6) . . . . ?
N2 N1 C4 C5 -4.6(10) . . . . ?
N5 N4 C12 C11 3.7(13) . . . . ?
N5 N4 C12 C28 179.7(8) . . . 4 ?
N7 C16 C17 C18 -177.8(7) . . . . ?
N8 N7 C16 C15 165.4(7) . . . . ?
N8 N7 C16 C17 -13.6(12) . . . . ?
C1 C2 C3 C4 -178.8(5) . . . . ?
C1 C2 C7 C6 178.4(5) . . . . ?
C2 C3 C4 N1 178.1(5) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C3 C2 C7 C6 0.3(8) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
C4 C5 C6 C7 -0.2(8) . . . . ?
C4 C5 C6 C8 176.9(5) . . . . ?
C5 C6 C7 C2 0.1(9) . . . . ?
C5 C6 C8 O9 171.4(5) . . . 4_545 ?
C5 C6 C8 O10 -8.2(8) . . . 4_545 ?
C7 C2 C3 C4 -0.6(9) . . . . ?
C7 C6 C8 O9 -11.5(8) . . . 4_545 ?
C7 C6 C8 O10 169.0(5) . . . 4_545 ?
C8 C6 C7 C2 -177.1(5) . . . . ?
C9 C10 C11 C12 180.0(7) . . . . ?
C10 C11 C12 N4 -179.5(8) . . . . ?
C10 C11 C12 C28 4.6(12) . . . 4 ?
C13 C14 C15 C16 175.5(6) . . . . ?
C13 C14 C19 C18 -172.6(6) . . . . ?
C14 C15 C16 N7 179.1(7) . . . . ?
C14 C15 C16 C17 -1.9(11) . . . . ?
C15 C14 C19 C18 5.6(10) . . . . ?
C15 C16 C17 C18 3.3(11) . . . . ?
C16 C17 C18 C19 -0.2(11) . . . . ?
C16 C17 C18 C20 179.8(7) . . . . ?
C17 C18 C19 C14 -4.2(10) . . . . ?
C17 C18 C20 O11 -168.4(6) . . . . ?
C17 C18 C20 O14 11.8(9) . . . 2 ?
C19 C14 C15 C16 -2.6(11) . . . . ?
C19 C18 C20 O11 11.6(9) . . . . ?
C19 C18 C20 O14 -168.2(6) . . . 2 ?
C20 C18 C19 C14 175.8(6) . . . . ?
C23 N10 C21 O7 -4.0(10) . . . . ?
C23 N10 C21 C22 176.6(7) . . . . ?
C24 N10 C21 O7 174.4(6) . . . . ?
C24 N10 C21 C22 -5.0(10) . . . . ?
C26 C27 C28 C12 178.5(7) . . . 4_545 ?
C26 C27 C29 C10 -175.8(6) . . . 4_545 ?
C28 C27 C29 C10 3.6(11) . . . 4_545 ?
C29 C10 C11 C12 -1.8(11) 4 . . . ?
C29 C27 C28 C12 -0.8(11) . . . 4_545 ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          ?
# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.000 0.721 -0.250 617 156 ' '
2 0.500 0.779 0.250 617 156 ' '
3 0.500 0.221 -0.250 617 156 ' '
4 1.000 0.279 0.250 617 156 ' '
