# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 
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data_mjl18259_pl
_database_code_depnum_ccdc_archive 'CCDC 1916598'
loop_
_audit_author_name
_audit_author_address
Zhaoxiaoli
;East China Normal University
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;
_audit_creation_date             2018-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H41 Cu2 N O14'
_chemical_formula_sum            'C52 H41 Cu2 N O14'
_chemical_formula_weight         1030.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 -2.9170 3.6935 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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                   32.915(4)
_cell_length_b                   16.124(2)
_cell_length_c                   34.303(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.696(4)
_cell_angle_gamma                90
_cell_volume                     18197(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      46.50
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.721
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1614 before and 0.0977 after correction. The Ratio of minimum to maximum transmission is 0.6673. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2043
_diffrn_reflns_av_unetI/netI     0.2052
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            90913
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.320
_diffrn_reflns_theta_min         2.896
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4970
_reflns_number_total             17258
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         17258
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.2121
_refine_ls_R_factor_gt           0.0928
_refine_ls_restrained_S_all      0.857
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1224P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2177
_refine_ls_wR_factor_ref         0.2798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid bond restraints
 C37, C38, C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1, C50, C51, C52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C32, C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
N1 \\sim C50 \\sim C51 \\sim C52: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C33 \\sim C32 \\sim C34: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C39) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C40) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4.a Rotating group:
 O13(H13A,H13B)
4.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C27(H27),
  C28(H28), C30(H30), C32(H32), C33(H33), C35(H35), C37(H37), C38(H38),
 C40(H40), C50(H50)
4.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.38487(2) 0.20036(6) 0.07100(2) 0.0970(4) Uani 1 1 d . . . . .
Cu2 Cu 0.41355(2) 0.35197(6) 0.07770(2) 0.1066(4) Uani 1 1 d . . . . .
O1 O -0.07193(14) 0.3056(3) 0.53451(12) 0.1159(14) Uani 1 1 d . . . . .
O2 O -0.04909(13) 0.1760(4) 0.53553(14) 0.1183(16) Uani 1 1 d . . . . .
O3 O 0.34873(11) 0.7488(4) 0.53030(12) 0.1143(14) Uani 1 1 d . . . . .
O4 O 0.37160(13) 0.6188(3) 0.53766(13) 0.1153(15) Uani 1 1 d . . . . .
O5 O 0.37030(14) 0.3545(3) 0.11729(11) 0.1155(14) Uani 1 1 d . . . . .
O6 O 0.34463(13) 0.2256(4) 0.11042(13) 0.1155(15) Uani 1 1 d . . . . .
O7 O -0.04862(13) 0.8026(4) 0.11675(13) 0.1128(16) Uani 1 1 d . . . . .
O8 O -0.07654(15) 0.6743(4) 0.11358(14) 0.1281(17) Uani 1 1 d . . . . .
O9 O 0.09004(12) 0.4568(3) 0.36789(11) 0.1156(14) Uani 1 1 d . . . . .
O10 O 0.19663(14) 0.4578(3) 0.37204(14) 0.1249(15) Uani 1 1 d . . . . .
O11 O 0.19746(14) 0.4751(3) 0.27927(13) 0.1358(16) Uani 1 1 d . . . . .
O12 O 0.09164(15) 0.4798(3) 0.27305(13) 0.1365(16) Uani 1 1 d . . . . .
O13 O 0.43467(15) 0.4733(3) 0.08670(16) 0.1684(19) Uani 1 1 d . . . . .
H13A H 0.418388 0.527840 0.094165 0.253 Uiso 1 1 d GR . . . .
H13B H 0.464584 0.497424 0.084156 0.253 Uiso 1 1 d GR . . . .
O14 O 0.36554(10) 0.0757(3) 0.05679(12) 0.1047(12) Uani 1 1 d . . . . .
N1 N 0.3372(3) -0.0135(7) 0.0158(2) 0.225(2) Uani 1 1 d . U . . .
C1 C 0.01187(18) 0.3761(5) 0.45323(16) 0.0877(17) Uani 1 1 d . . . . .
C2 C 0.01840(17) 0.4557(5) 0.44537(17) 0.0996(19) Uani 1 1 d . . . . .
H2 H 0.003952 0.495987 0.459697 0.119 Uiso 1 1 calc R . . . .
C3 C 0.04491(17) 0.4837(5) 0.41764(18) 0.1047(19) Uani 1 1 d . . . . .
H3 H 0.049274 0.541273 0.413606 0.126 Uiso 1 1 calc R . . . .
C4 C 0.06539(17) 0.4228(5) 0.39538(17) 0.0903(18) Uani 1 1 d . . . . .
C5 C 0.06152(17) 0.3416(6) 0.40242(18) 0.103(2) Uani 1 1 d . . . . .
H5 H 0.075784 0.301491 0.387842 0.124 Uiso 1 1 calc R . . . .
C6 C 0.03470(18) 0.3172(5) 0.43320(18) 0.0964(18) Uani 1 1 d . . . . .
C7 C 0.0287(2) 0.2330(6) 0.4431(2) 0.130(2) Uani 1 1 d . . . . .
H7 H 0.043154 0.190859 0.430063 0.156 Uiso 1 1 calc R . . . .
C8 C 0.0013(2) 0.2115(4) 0.4722(2) 0.112(2) Uani 1 1 d . . . . .
H8 H -0.002561 0.154555 0.478117 0.134 Uiso 1 1 calc R . . . .
C9 C -0.02017(18) 0.2700(6) 0.49227(18) 0.0974(19) Uani 1 1 d . . . . .
C10 C -0.01475(17) 0.3511(5) 0.48277(15) 0.0934(18) Uani 1 1 d . . . . .
H10 H -0.029294 0.392331 0.496379 0.112 Uiso 1 1 calc R . . . .
C11 C 0.25710(18) 0.6021(6) 0.4363(2) 0.109(2) Uani 1 1 d . . . . .
C12 C 0.22671(19) 0.5702(6) 0.40806(18) 0.111(2) Uani 1 1 d . . . . .
H12 H 0.207647 0.607664 0.396479 0.133 Uiso 1 1 calc R . . . .
C13 C 0.2248(3) 0.4890(6) 0.3979(2) 0.119(2) Uani 1 1 d . . . . .
C14 C 0.2533(3) 0.4330(5) 0.4128(3) 0.164(3) Uani 1 1 d . . . . .
H14 H 0.253607 0.377240 0.403793 0.197 Uiso 1 1 calc R . . . .
C15 C 0.2816(2) 0.4598(7) 0.4412(2) 0.145(3) Uani 1 1 d . . . . .
H15 H 0.299113 0.420343 0.453521 0.174 Uiso 1 1 calc R . . . .
C16 C 0.2848(2) 0.5425(6) 0.4518(2) 0.115(2) Uani 1 1 d . . . . .
C17 C 0.31510(19) 0.5694(6) 0.48022(19) 0.114(2) Uani 1 1 d . . . . .
H17 H 0.333761 0.530219 0.491077 0.137 Uiso 1 1 calc R . . . .
C18 C 0.3174(2) 0.6481(6) 0.49146(19) 0.104(2) Uani 1 1 d . . . . .
C19 C 0.2898(2) 0.7061(5) 0.4745(2) 0.104(2) Uani 1 1 d . . . . .
H19 H 0.291793 0.762810 0.481878 0.125 Uiso 1 1 calc R . . . .
C20 C 0.2608(2) 0.6833(6) 0.4484(2) 0.112(2) Uani 1 1 d . . . . .
H20 H 0.242562 0.723805 0.437979 0.134 Uiso 1 1 calc R . . . .
C21 C 0.2825(2) 0.4157(6) 0.1989(2) 0.120(2) Uani 1 1 d . . . . .
C22 C 0.2787(3) 0.4958(7) 0.2138(2) 0.163(3) Uani 1 1 d . . . . .
H22 H 0.296411 0.538607 0.205800 0.196 Uiso 1 1 calc R . . . .
C23 C 0.2487(3) 0.5122(6) 0.2403(2) 0.155(3) Uani 1 1 d . . . . .
H23 H 0.245454 0.567058 0.249887 0.186 Uiso 1 1 calc R . . . .
C24 C 0.2229(3) 0.4488(8) 0.2532(2) 0.136(3) Uani 1 1 d . . . . .
C25 C 0.2272(2) 0.3715(7) 0.2409(2) 0.140(3) Uani 1 1 d . . . . .
H25 H 0.210377 0.328938 0.250671 0.168 Uiso 1 1 calc R . . . .
C26 C 0.2580(2) 0.3512(7) 0.21203(19) 0.123(2) Uani 1 1 d . . . . .
C27 C 0.2602(3) 0.2707(6) 0.1979(2) 0.144(3) Uani 1 1 d . . . . .
H27 H 0.242856 0.227845 0.206535 0.173 Uiso 1 1 calc R . . . .
C28 C 0.2904(3) 0.2563(6) 0.1694(2) 0.146(3) Uani 1 1 d . . . . .
H28 H 0.292486 0.201861 0.159084 0.175 Uiso 1 1 calc R . . . .
C29 C 0.3166(2) 0.3154(7) 0.1558(2) 0.115(2) Uani 1 1 d . . . . .
C30 C 0.3126(2) 0.3955(6) 0.1693(2) 0.132(2) Uani 1 1 d . . . . .
H30 H 0.329405 0.438081 0.159465 0.159 Uiso 1 1 calc R . . . .
C31 C 0.01246(19) 0.5770(5) 0.19121(18) 0.112(2) Uani 1 1 d . . . . .
C32 C 0.0163(3) 0.4938(6) 0.1968(2) 0.1579(19) Uani 1 1 d . U . . .
H32 H -0.000240 0.456572 0.181845 0.189 Uiso 1 1 calc R . . . .
C33 C 0.0434(3) 0.4637(5) 0.2236(2) 0.1582(19) Uani 1 1 d . U . . .
H33 H 0.045235 0.405519 0.227796 0.190 Uiso 1 1 calc R . . . .
C34 C 0.0693(3) 0.5178(7) 0.2457(3) 0.1579(19) Uani 1 1 d . U . . .
C35 C 0.06637(19) 0.6010(6) 0.24074(18) 0.129(3) Uani 1 1 d . . . . .
H35 H 0.083240 0.636414 0.256347 0.155 Uiso 1 1 calc R . . . .
C36 C 0.0383(2) 0.6375(5) 0.21234(19) 0.115(2) Uani 1 1 d . . . . .
C37 C 0.0337(2) 0.7177(5) 0.2059(2) 0.1256(13) Uani 1 1 d . U . . .
H37 H 0.049396 0.755575 0.221304 0.151 Uiso 1 1 calc R . . . .
C38 C 0.0068(2) 0.7493(5) 0.17749(19) 0.1249(12) Uani 1 1 d . U . . .
H38 H 0.006617 0.806915 0.171703 0.150 Uiso 1 1 calc R . . . .
C39 C -0.0202(2) 0.6948(5) 0.1573(2) 0.1237(12) Uani 1 1 d . U . . .
C40 C -0.0165(2) 0.6157(5) 0.1627(2) 0.1236(13) Uani 1 1 d . U . . .
H40 H -0.033425 0.579949 0.147412 0.148 Uiso 1 1 calc R . . . .
C41 C -0.0496(2) 0.2473(7) 0.5236(2) 0.110(2) Uani 1 1 d . . . . .
C42 C 0.3490(2) 0.6715(6) 0.5230(2) 0.096(2) Uani 1 1 d . . . . .
C43 C 0.3460(2) 0.2935(7) 0.1253(2) 0.107(2) Uani 1 1 d . . . . .
C44 C -0.0505(3) 0.7289(8) 0.1260(2) 0.121(3) Uani 1 1 d . . . . .
C45 C 0.14274(18) 0.4667(4) 0.32370(17) 0.0956(18) Uani 1 1 d . . . . .
C46 C 0.11565(18) 0.4078(4) 0.34563(16) 0.1028(19) Uani 1 1 d . . . . .
H46A H 0.099462 0.373155 0.327102 0.123 Uiso 1 1 calc R . . . .
H46B H 0.132279 0.370866 0.362746 0.123 Uiso 1 1 calc R . . . .
C47 C 0.16998(19) 0.5144(5) 0.35215(17) 0.109(2) Uani 1 1 d . . . . .
H47A H 0.186004 0.555983 0.337932 0.131 Uiso 1 1 calc R . . . .
H47B H 0.153235 0.544067 0.371196 0.131 Uiso 1 1 calc R . . . .
C48 C 0.1692(2) 0.4149(5) 0.29688(17) 0.119(2) Uani 1 1 d . . . . .
H48A H 0.184468 0.372206 0.311977 0.142 Uiso 1 1 calc R . . . .
H48B H 0.152274 0.387182 0.276423 0.142 Uiso 1 1 calc R . . . .
C49 C 0.11830(19) 0.5273(4) 0.30022(18) 0.1054(19) Uani 1 1 d . . . . .
H49A H 0.101780 0.562013 0.317508 0.126 Uiso 1 1 calc R . . . .
H49B H 0.136428 0.564054 0.285499 0.126 Uiso 1 1 calc R . . . .
C50 C 0.3468(4) 0.0580(8) 0.0284(3) 0.225(2) Uani 1 1 d . U . . .
H50 H 0.337697 0.103282 0.012722 0.270 Uiso 1 1 calc R . . . .
C51 C 0.3484(4) -0.0858(7) 0.0374(2) 0.225(3) Uani 1 1 d . U . . .
H51A H 0.372846 -0.110241 0.026507 0.337 Uiso 1 1 calc GR . . . .
H51B H 0.326127 -0.126181 0.035789 0.337 Uiso 1 1 calc GR . . . .
H51C H 0.353867 -0.070871 0.064733 0.337 Uiso 1 1 calc GR . . . .
C52 C 0.3034(4) -0.0207(7) -0.0174(2) 0.227(3) Uani 1 1 d . U . . .
H52A H 0.276698 -0.025397 -0.005728 0.341 Uiso 1 1 calc GR . . . .
H52B H 0.308480 -0.069980 -0.033254 0.341 Uiso 1 1 calc GR . . . .
H52C H 0.304003 0.028843 -0.033947 0.341 Uiso 1 1 calc GR . . . .


_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 2.6281(14) . ?
Cu1 O1 1.924(5) 8 ?
Cu1 O3 1.984(5) 6_565 ?
Cu1 O6 1.963(4) . ?
Cu1 O8 1.953(5) 3_545 ?
Cu1 O14 2.160(4) . ?
Cu2 O2 1.978(5) 8 ?
Cu2 O4 1.976(4) 6_565 ?
Cu2 O5 1.997(5) . ?
Cu2 O7 1.969(5) 3_545 ?
Cu2 O13 2.097(5) . ?
O1 C41 1.257(9) . ?
O2 C41 1.220(9) . ?
O3 C42 1.271(7) . ?
O4 C42 1.228(8) . ?
O5 C43 1.301(8) . ?
O6 C43 1.208(8) . ?
O7 C44 1.234(10) . ?
O8 C44 1.291(11) . ?
O9 C4 1.376(7) . ?
O9 C46 1.398(6) . ?
O10 C13 1.360(9) . ?
O10 C47 1.425(7) . ?
O11 C24 1.314(8) . ?
O11 C48 1.485(7) . ?
O12 C34 1.326(9) . ?
O12 C49 1.476(7) . ?
O13 H13A 1.0645 . ?
O13 H13B 1.0645 . ?
O14 C50 1.172(10) . ?
N1 C50 1.268(12) . ?
N1 C51 1.425(13) . ?
N1 C52 1.573(13) . ?
C1 C2 1.331(7) . ?
C1 C6 1.403(8) . ?
C1 C10 1.418(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.426(8) . ?
C4 C5 1.338(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.450(8) . ?
C6 C7 1.414(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.408(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(8) . ?
C9 C10 1.360(8) . ?
C9 C41 1.512(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.465(10) . ?
C11 C16 1.418(9) . ?
C11 C20 1.377(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.355(9) . ?
C13 C14 1.390(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(9) . ?
C16 C17 1.441(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.327(8) . ?
C18 C19 1.419(9) . ?
C18 C42 1.525(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.340(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(10) . ?
C21 C26 1.399(10) . ?
C21 C30 1.475(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.408(11) . ?
C24 C25 1.325(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.472(10) . ?
C26 C27 1.389(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.433(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(10) . ?
C29 C30 1.380(9) . ?
C29 C43 1.492(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.362(9) . ?
C31 C36 1.470(9) . ?
C31 C40 1.481(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.354(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.422(10) . ?
C34 C35 1.355(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.449(9) . ?
C36 C37 1.320(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.417(9) . ?
C39 C40 1.295(8) . ?
C39 C44 1.544(11) . ?
C40 H40 0.9500 . ?
C45 C46 1.518(7) . ?
C45 C47 1.515(8) . ?
C45 C48 1.533(7) . ?
C45 C49 1.487(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

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 80.37(15) 8 . ?
O1 Cu1 O3 90.12(17) 8 6_565 ?
O1 Cu1 O6 170.0(2) 8 . ?
O1 Cu1 O8 89.95(19) 8 3_545 ?
O1 Cu1 O14 91.46(18) 8 . ?
O3 Cu1 Cu2 83.32(17) 6_565 . ?
O3 Cu1 O14 93.4(2) 6_565 . ?
O6 Cu1 Cu2 89.73(17) . . ?
O6 Cu1 O3 89.80(18) . 6_565 ?
O6 Cu1 O14 98.49(19) . . ?
O8 Cu1 Cu2 84.86(18) 3_545 . ?
O8 Cu1 O3 168.0(2) 3_545 6_565 ?
O8 Cu1 O6 88.07(19) 3_545 . ?
O8 Cu1 O14 98.6(2) 3_545 . ?
O14 Cu1 Cu2 171.16(10) . . ?
O2 Cu2 Cu1 87.33(17) 8 . ?
O2 Cu2 O5 166.7(2) 8 . ?
O2 Cu2 O13 96.3(2) 8 . ?
O4 Cu2 Cu1 85.38(16) 6_565 . ?
O4 Cu2 O2 89.03(18) 6_565 8 ?
O4 Cu2 O5 88.29(17) 6_565 . ?
O4 Cu2 O13 95.8(2) 6_565 . ?
O5 Cu2 Cu1 79.47(16) . . ?
O5 Cu2 O13 96.9(2) . . ?
O7 Cu2 Cu1 84.38(18) 3_545 . ?
O7 Cu2 O2 90.64(19) 3_545 8 ?
O7 Cu2 O4 169.8(2) 3_545 6_565 ?
O7 Cu2 O5 89.70(17) 3_545 . ?
O7 Cu2 O13 94.4(2) 3_545 . ?
O13 Cu2 Cu1 176.17(15) . . ?
C41 O1 Cu1 127.4(5) . 8_456 ?
C41 O2 Cu2 117.3(5) . 8_456 ?
C42 O3 Cu1 122.4(5) . 6_566 ?
C42 O4 Cu2 121.5(5) . 6_566 ?
C43 O5 Cu2 125.5(5) . . ?
C43 O6 Cu1 117.3(5) . . ?
C44 O7 Cu2 121.9(6) . 3_455 ?
C44 O8 Cu1 120.8(6) . 3_455 ?
C4 O9 C46 121.8(5) . . ?
C13 O10 C47 118.3(6) . . ?
C24 O11 C48 119.0(7) . . ?
C34 O12 C49 120.9(6) . . ?
Cu2 O13 H13A 129.7 . . ?
Cu2 O13 H13B 129.2 . . ?
H13A O13 H13B 101.1 . . ?
C50 O14 Cu1 123.9(7) . . ?
C50 N1 C51 120.6(11) . . ?
C50 N1 C52 118.6(12) . . ?
C51 N1 C52 118.8(9) . . ?
C2 C1 C6 117.5(6) . . ?
C2 C1 C10 121.8(7) . . ?
C6 C1 C10 120.6(7) . . ?
C1 C2 H2 117.9 . . ?
C1 C2 C3 124.2(6) . . ?
C3 C2 H2 117.9 . . ?
C2 C3 H3 121.3 . . ?
C2 C3 C4 117.5(7) . . ?
C4 C3 H3 121.3 . . ?
O9 C4 C3 113.0(7) . . ?
C5 C4 O9 125.1(6) . . ?
C5 C4 C3 121.9(6) . . ?
C4 C5 H5 121.3 . . ?
C4 C5 C6 117.4(7) . . ?
C6 C5 H5 121.3 . . ?
C1 C6 C5 121.3(7) . . ?
C1 C6 C7 116.8(6) . . ?
C7 C6 C5 121.8(7) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(7) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.3(7) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C41 122.6(8) . . ?
C10 C9 C8 117.8(6) . . ?
C10 C9 C41 119.6(7) . . ?
C1 C10 H10 118.9 . . ?
C9 C10 C1 122.2(6) . . ?
C9 C10 H10 118.9 . . ?
C16 C11 C12 115.4(9) . . ?
C20 C11 C12 125.9(7) . . ?
C20 C11 C16 118.7(7) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.4(8) . . ?
C13 C12 H12 118.8 . . ?
O10 C13 C14 116.1(9) . . ?
C12 C13 O10 123.4(7) . . ?
C12 C13 C14 120.5(9) . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 118.9(8) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.7(7) . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C17 118.3(8) . . ?
C15 C16 C11 120.7(8) . . ?
C15 C16 C17 120.9(8) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(7) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C19 118.7(6) . . ?
C17 C18 C42 118.4(8) . . ?
C19 C18 C42 122.9(8) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.8(7) . . ?
C20 C19 H19 119.1 . . ?
C11 C20 H20 119.4 . . ?
C19 C20 C11 121.2(7) . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C26 120.7(7) . . ?
C22 C21 C30 121.7(8) . . ?
C26 C21 C30 117.6(8) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(8) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(9) . . ?
C24 C23 H23 119.6 . . ?
O11 C24 C23 112.4(9) . . ?
O11 C24 C25 126.7(10) . . ?
C25 C24 C23 120.8(8) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(9) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 117.8(9) . . ?
C27 C26 C21 123.0(8) . . ?
C27 C26 C25 119.2(9) . . ?
C26 C27 H27 122.1 . . ?
C26 C27 C28 115.8(8) . . ?
C28 C27 H27 122.1 . . ?
C27 C28 H28 117.5 . . ?
C29 C28 C27 125.0(8) . . ?
C29 C28 H28 117.5 . . ?
C28 C29 C30 117.9(7) . . ?
C28 C29 C43 120.1(9) . . ?
C30 C29 C43 121.8(9) . . ?
C21 C30 H30 119.7 . . ?
C29 C30 C21 120.6(8) . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C36 122.4(7) . . ?
C32 C31 C40 124.2(7) . . ?
C36 C31 C40 113.4(7) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(8) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(9) . . ?
C34 C33 H33 119.5 . . ?
O12 C34 C33 113.8(9) . . ?
O12 C34 C35 125.6(8) . . ?
C35 C34 C33 120.2(9) . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.9(8) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C31 114.2(7) . . ?
C37 C36 C31 120.4(7) . . ?
C37 C36 C35 125.3(8) . . ?
C36 C37 H37 118.6 . . ?
C36 C37 C38 122.8(8) . . ?
C38 C37 H37 118.6 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.5(7) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C44 120.2(8) . . ?
C40 C39 C38 119.0(8) . . ?
C40 C39 C44 120.5(8) . . ?
C31 C40 H40 117.8 . . ?
C39 C40 C31 124.5(7) . . ?
C39 C40 H40 117.8 . . ?
O1 C41 C9 115.0(9) . . ?
O2 C41 O1 127.3(7) . . ?
O2 C41 C9 117.7(8) . . ?
O3 C42 C18 112.0(8) . . ?
O4 C42 O3 127.3(7) . . ?
O4 C42 C18 120.7(8) . . ?
O5 C43 C29 112.6(9) . . ?
O6 C43 O5 127.9(8) . . ?
O6 C43 C29 119.5(8) . . ?
O7 C44 O8 127.6(8) . . ?
O7 C44 C39 119.0(10) . . ?
O8 C44 C39 113.4(9) . . ?
C46 C45 C48 108.0(6) . . ?
C47 C45 C46 110.1(5) . . ?
C47 C45 C48 109.1(5) . . ?
C49 C45 C46 111.3(5) . . ?
C49 C45 C47 108.4(6) . . ?
C49 C45 C48 109.9(5) . . ?
O9 C46 C45 106.9(5) . . ?
O9 C46 H46A 110.4 . . ?
O9 C46 H46B 110.4 . . ?
C45 C46 H46A 110.4 . . ?
C45 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
O10 C47 C45 109.1(6) . . ?
O10 C47 H47A 109.9 . . ?
O10 C47 H47B 109.9 . . ?
C45 C47 H47A 109.9 . . ?
C45 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
O11 C48 C45 105.2(5) . . ?
O11 C48 H48A 110.7 . . ?
O11 C48 H48B 110.7 . . ?
C45 C48 H48A 110.7 . . ?
C45 C48 H48B 110.7 . . ?
H48A C48 H48B 108.8 . . ?
O12 C49 C45 107.7(5) . . ?
O12 C49 H49A 110.2 . . ?
O12 C49 H49B 110.2 . . ?
C45 C49 H49A 110.2 . . ?
C45 C49 H49B 110.2 . . ?
H49A C49 H49B 108.5 . . ?
O14 C50 N1 128.6(13) . . ?
O14 C50 H50 115.7 . . ?
N1 C50 H50 115.7 . . ?
N1 C51 H51A 109.5 . . ?
N1 C51 H51B 109.5 . . ?
N1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N1 C52 H52A 109.5 . . ?
N1 C52 H52B 109.5 . . ?
N1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C41 O2 -4.7(11) 8_456 . . . ?
Cu1 O1 C41 C9 175.8(4) 8_456 . . . ?
Cu1 O3 C42 O4 -3.5(9) 6_566 . . . ?
Cu1 O3 C42 C18 178.1(3) 6_566 . . . ?
Cu1 O6 C43 O5 2.9(10) . . . . ?
Cu1 O6 C43 C29 -179.1(4) . . . . ?
Cu1 O8 C44 O7 7.6(10) 3_455 . . . ?
Cu1 O8 C44 C39 -175.0(4) 3_455 . . . ?
Cu1 O14 C50 N1 173.2(10) . . . . ?
Cu2 O2 C41 O1 -1.5(10) 8_456 . . . ?
Cu2 O2 C41 C9 178.0(4) 8_456 . . . ?
Cu2 O4 C42 O3 0.3(9) 6_566 . . . ?
Cu2 O4 C42 C18 178.6(4) 6_566 . . . ?
Cu2 O5 C43 O6 -0.9(10) . . . . ?
Cu2 O5 C43 C29 -179.0(4) . . . . ?
Cu2 O7 C44 O8 -1.9(11) 3_455 . . . ?
Cu2 O7 C44 C39 -179.2(4) 3_455 . . . ?
O9 C4 C5 C6 178.7(5) . . . . ?
O10 C13 C14 C15 -176.2(7) . . . . ?
O11 C24 C25 C26 -178.5(6) . . . . ?
O12 C34 C35 C36 -174.1(7) . . . . ?
C1 C2 C3 C4 2.1(8) . . . . ?
C1 C6 C7 C8 -0.9(9) . . . . ?
C2 C1 C6 C5 -5.8(8) . . . . ?
C2 C1 C6 C7 177.4(6) . . . . ?
C2 C1 C10 C9 -176.8(6) . . . . ?
C2 C3 C4 O9 178.2(5) . . . . ?
C2 C3 C4 C5 -4.3(8) . . . . ?
C3 C4 C5 C6 1.5(8) . . . . ?
C4 O9 C46 C45 -170.9(4) . . . . ?
C4 C5 C6 C1 3.7(8) . . . . ?
C4 C5 C6 C7 -179.7(6) . . . . ?
C5 C6 C7 C8 -177.7(5) . . . . ?
C6 C1 C2 C3 2.9(9) . . . . ?
C6 C1 C10 C9 -1.7(8) . . . . ?
C6 C7 C8 C9 -0.7(10) . . . . ?
C7 C8 C9 C10 1.2(9) . . . . ?
C7 C8 C9 C41 -179.9(6) . . . . ?
C8 C9 C10 C1 0.1(9) . . . . ?
C8 C9 C41 O1 -168.2(6) . . . . ?
C8 C9 C41 O2 12.1(9) . . . . ?
C10 C1 C2 C3 178.1(5) . . . . ?
C10 C1 C6 C5 178.9(5) . . . . ?
C10 C1 C6 C7 2.1(8) . . . . ?
C10 C9 C41 O1 10.7(9) . . . . ?
C10 C9 C41 O2 -168.9(6) . . . . ?
C11 C12 C13 O10 179.4(5) . . . . ?
C11 C12 C13 C14 -3.0(11) . . . . ?
C11 C16 C17 C18 -0.4(9) . . . . ?
C12 C11 C16 C15 -1.7(9) . . . . ?
C12 C11 C16 C17 -179.1(5) . . . . ?
C12 C11 C20 C19 179.8(6) . . . . ?
C12 C13 C14 C15 6.0(12) . . . . ?
C13 O10 C47 C45 177.4(5) . . . . ?
C13 C14 C15 C16 -7.0(12) . . . . ?
C14 C15 C16 C11 4.9(11) . . . . ?
C14 C15 C16 C17 -177.8(7) . . . . ?
C15 C16 C17 C18 -177.8(7) . . . . ?
C16 C11 C12 C13 0.8(9) . . . . ?
C16 C11 C20 C19 -0.4(10) . . . . ?
C16 C17 C18 C19 -1.0(10) . . . . ?
C16 C17 C18 C42 177.2(5) . . . . ?
C17 C18 C19 C20 1.8(10) . . . . ?
C17 C18 C42 O3 178.3(6) . . . . ?
C17 C18 C42 O4 -0.2(9) . . . . ?
C18 C19 C20 C11 -1.1(10) . . . . ?
C19 C18 C42 O3 -3.6(8) . . . . ?
C19 C18 C42 O4 177.9(6) . . . . ?
C20 C11 C12 C13 -179.4(7) . . . . ?
C20 C11 C16 C15 178.5(7) . . . . ?
C20 C11 C16 C17 1.1(9) . . . . ?
C21 C22 C23 C24 1.9(13) . . . . ?
C21 C26 C27 C28 1.8(11) . . . . ?
C22 C21 C26 C25 2.2(11) . . . . ?
C22 C21 C26 C27 179.3(8) . . . . ?
C22 C21 C30 C29 178.2(8) . . . . ?
C22 C23 C24 O11 177.7(7) . . . . ?
C22 C23 C24 C25 1.3(13) . . . . ?
C23 C24 C25 C26 -2.6(12) . . . . ?
C24 O11 C48 C45 -176.8(5) . . . . ?
C24 C25 C26 C21 0.9(10) . . . . ?
C24 C25 C26 C27 -176.2(8) . . . . ?
C25 C26 C27 C28 178.9(6) . . . . ?
C26 C21 C22 C23 -3.6(12) . . . . ?
C26 C21 C30 C29 -1.0(10) . . . . ?
C26 C27 C28 C29 0.4(12) . . . . ?
C27 C28 C29 C30 -2.8(12) . . . . ?
C27 C28 C29 C43 -178.4(7) . . . . ?
C28 C29 C30 C21 3.0(10) . . . . ?
C28 C29 C43 O5 -176.0(6) . . . . ?
C28 C29 C43 O6 5.7(10) . . . . ?
C30 C21 C22 C23 177.3(7) . . . . ?
C30 C21 C26 C25 -178.6(6) . . . . ?
C30 C21 C26 C27 -1.6(11) . . . . ?
C30 C29 C43 O5 8.6(9) . . . . ?
C30 C29 C43 O6 -169.7(7) . . . . ?
C31 C32 C33 C34 -1.8(13) . . . . ?
C31 C36 C37 C38 -4.5(10) . . . . ?
C32 C31 C36 C35 -2.9(9) . . . . ?
C32 C31 C36 C37 179.7(7) . . . . ?
C32 C31 C40 C39 180.0(8) . . . . ?
C32 C33 C34 O12 174.4(8) . . . . ?
C32 C33 C34 C35 1.6(14) . . . . ?
C33 C34 C35 C36 -2.1(13) . . . . ?
C34 O12 C49 C45 -173.1(6) . . . . ?
C34 C35 C36 C31 2.7(10) . . . . ?
C34 C35 C36 C37 179.9(8) . . . . ?
C35 C36 C37 C38 178.4(6) . . . . ?
C36 C31 C32 C33 2.6(12) . . . . ?
C36 C31 C40 C39 -2.1(9) . . . . ?
C36 C37 C38 C39 7.2(11) . . . . ?
C37 C38 C39 C40 -7.2(10) . . . . ?
C37 C38 C39 C44 179.3(6) . . . . ?
C38 C39 C40 C31 4.9(11) . . . . ?
C38 C39 C44 O7 5.8(10) . . . . ?
C38 C39 C44 O8 -171.9(6) . . . . ?
C40 C31 C32 C33 -179.7(7) . . . . ?
C40 C31 C36 C35 179.2(5) . . . . ?
C40 C31 C36 C37 1.8(9) . . . . ?
C40 C39 C44 O7 -167.6(7) . . . . ?
C40 C39 C44 O8 14.8(9) . . . . ?
C41 C9 C10 C1 -178.9(5) . . . . ?
C42 C18 C19 C20 -176.3(6) . . . . ?
C43 C29 C30 C21 178.5(6) . . . . ?
C44 C39 C40 C31 178.4(6) . . . . ?
C46 O9 C4 C3 173.8(5) . . . . ?
C46 O9 C4 C5 -3.5(8) . . . . ?
C46 C45 C47 O10 64.1(6) . . . . ?
C46 C45 C48 O11 -174.8(5) . . . . ?
C46 C45 C49 O12 -58.1(6) . . . . ?
C47 O10 C13 C12 5.6(9) . . . . ?
C47 O10 C13 C14 -172.1(6) . . . . ?
C47 C45 C46 O9 64.8(6) . . . . ?
C47 C45 C48 O11 -55.1(6) . . . . ?
C47 C45 C49 O12 -179.3(4) . . . . ?
C48 O11 C24 C23 -177.8(6) . . . . ?
C48 O11 C24 C25 -1.7(11) . . . . ?
C48 C45 C46 O9 -176.2(5) . . . . ?
C48 C45 C47 O10 -54.3(6) . . . . ?
C48 C45 C49 O12 61.5(6) . . . . ?
C49 O12 C34 C33 -176.2(6) . . . . ?
C49 O12 C34 C35 -3.8(12) . . . . ?
C49 C45 C46 O9 -55.5(6) . . . . ?
C49 C45 C47 O10 -174.0(4) . . . . ?
C49 C45 C48 O11 63.6(6) . . . . ?
C51 N1 C50 O14 2(2) . . . . ?
C52 N1 C50 O14 165.5(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.189 -0.535 -0.657 11046.5 2046.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
