# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2011018'
loop_
_audit_author_name
_audit_author_address
'Dr Sukhen Bala'
;Post Doc
India
;
_audit_update_record             
;
2020-06-20 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_audit_creation_date             2019-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'1(C198 H172 Cu30 N60 O70), 6(H2 O), 4(C2 H8 N), 12(C H4 O)'
_chemical_formula_sum            'C218 H263.99 Cu30 N64 O88'
_chemical_formula_weight         7094.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x+2/3, y+1/3, z+1/3'
5 '-y+2/3, x-y+1/3, z+1/3'
6 '-x+y+2/3, -x+1/3, z+1/3'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-x, -y, -z'
11 'y, -x+y, -z'
12 'x-y, x, -z'
13 '-x+2/3, -y+1/3, -z+1/3'
14 'y+2/3, -x+y+1/3, -z+1/3'
15 'x-y+2/3, x+1/3, -z+1/3'
16 '-x+1/3, -y+2/3, -z+2/3'
17 'y+1/3, -x+y+2/3, -z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   43.6103(11)
_cell_length_b                   43.6103(11)
_cell_length_c                   12.8640(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     21187.7(9)
_cell_formula_units_Z            3.00006
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.47
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0969 before and 0.0410 after correction. The Ratio of minimum to maximum transmission is 0.8568. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             10782
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.069
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32388
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.13
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'I\mS microfocus'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                8733
_reflns_number_total             10700
_reflns_threshold_expression     >2sigma(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.341
_refine_diff_density_min         -1.772
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         10700
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0547P)²+233.5354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1302
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1S of O1S, H2S of O2S, H3S of O3S, All N(H,H) groups, All
  O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H1SF of O1SA, H1SJ of O1SB
2. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.95 with sigma of 0.02
 H1WA-H1WB
 1.56 with sigma of 0.02
3. Others
 Fixed Sof: N1S(0.66666) H1SA(0.66666) H1SB(0.66666) C1S(0.66666)
 H1SC(0.66666) H1SD(0.66666) H1SE(0.66666) C2S(0.66666) H2SA(0.66666)
 H2SB(0.66666) H2SC(0.66666)
4.a Everything fixed:
 H1WA, H1WB
4.b Ternary CH refined with riding coordinates:
 O1S(H1S), O2S(H2S), O3S(H3S)
4.c Secondary CH2 refined with riding coordinates:
 N1S(H1SA,H1SB)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C1A(H1A), C2A(H2A), C3A(H3A), C1B(H1B), C2B(H2B),
 C3B(H3B), C1C(H1C), C2C(H2C), C3C(H3C), C1D(H1D), C2D(H2D), C3D(H3D), C6(H6),
 C8(H8), C10(H10), C6A(H6A), C8A(H8A), C10A(H10A)
4.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C12A(H12D,H12E,H12F), C1S(H1SC,H1SD,H1SE), C2S(H2SA,H2SB,
 H2SC), C1SA(H1SG,H1SH,H1SI), C1SB(H1SK,H1SL,H1SM)
4.f Idealised tetrahedral OH refined as rotating group:
 O1SA(H1SF), O1SB(H1SJ)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.975084(13) 0.483527(12) 0.64094(4) 0.02130(12) Uani 1 d . . 1 . . .
Cu2 Cu 0.971457(13) 0.404863(12) 0.63063(4) 0.02227(12) Uani 1 d . . 1 . . .
Cu3 Cu 0.945186(13) 0.433520(12) 0.42167(4) 0.02199(12) Uani 1 d . . 1 . . .
Cu4 Cu 0.717072(13) 0.357738(14) 0.20738(4) 0.02488(12) Uani 1 d . . 1 . . .
Cu5 Cu 0.716386(14) 0.352100(17) -0.03989(4) 0.03430(15) Uani 1 d . . 1 . . .
O1S O 0.95441(7) 0.43626(7) 0.5749(2) 0.0234(6) Uani 1 d . . 1 . . .
H1S H 0.9297 0.4245 0.6030 0.028 Uiso 1 calc . . 1 R . .
O2S O 0.6667 0.3333 0.2352(3) 0.0199(9) Uani 1 d . . 3 S T P
H2S H 0.6667 0.3333 0.3130 0.024 Uiso 1 calc . . 3 RS T P
O3S O 0.6667 0.3333 -0.0683(3) 0.0200(9) Uani 1 d . . 3 S T P
H3S H 0.6667 0.3333 -0.1460 0.024 Uiso 1 calc . . 3 RS T P
O1 O 0.99122(8) 0.52895(8) 0.7102(2) 0.0306(7) Uani 1 d . . 1 . . .
O2 O 0.93611(9) 0.50402(8) 0.7708(3) 0.0449(9) Uani 1 d . . 1 . . .
O3 O 0.94285(7) 0.64156(8) 0.9701(2) 0.0288(6) Uani 1 d . . 1 . . .
O4 O 0.90188(8) 0.58520(8) 0.9563(3) 0.0345(7) Uani 1 d . . 1 . . .
O5 O 1.05796(7) 0.64010(8) 0.9073(2) 0.0321(7) Uani 1 d . . 1 . . .
O1A O 0.92437(8) 0.42554(8) 0.2813(2) 0.0298(7) Uani 1 d . . 1 . . .
O2A O 0.87385(8) 0.40241(10) 0.3694(2) 0.0375(8) Uani 1 d . . 1 . . .
O3A O 0.76717(8) 0.38205(9) 0.1696(2) 0.0370(8) Uani 1 d . . 1 . . .
O4A O 0.76524(10) 0.36938(17) 0.0016(3) 0.0847(19) Uani 1 d . . 1 . . .
O5A O 0.88467(12) 0.40023(17) -0.0984(3) 0.0827(17) Uani 1 d . . 1 . . .
N1 N 0.96205(9) 0.38115(9) 0.4975(3) 0.0253(7) Uani 1 d . . 1 . . .
N2 N 0.94652(9) 0.38979(9) 0.4183(3) 0.0248(7) Uani 1 d . . 1 . . .
C1 C 0.96237(12) 0.35176(11) 0.4686(4) 0.0323(10) Uani 1 d . . 1 . . .
H1 H 0.9718 0.3402 0.5090 0.039 Uiso 1 calc . . 1 R . .
C2 C 0.94705(13) 0.34066(12) 0.3717(4) 0.0361(11) Uani 1 d . . 1 . . .
H2 H 0.9440 0.3207 0.3333 0.043 Uiso 1 calc . . 1 R . .
C3 C 0.93704(12) 0.36524(11) 0.3430(4) 0.0313(9) Uani 1 d . . 1 . . .
H3 H 0.9254 0.3647 0.2802 0.038 Uiso 1 calc . . 1 R . .
N1A N 0.99167(10) 0.46686(9) 0.7555(3) 0.0295(8) Uani 1 d . . 1 . . .
N2A N 0.98995(10) 0.43469(9) 0.7518(3) 0.0271(7) Uani 1 d . . 1 . . .
C1A C 1.00773(14) 0.48263(13) 0.8443(4) 0.0382(11) Uani 1 d . . 1 . . .
H1A H 1.0125 0.5054 0.8659 0.046 Uiso 1 calc . . 1 R . .
C2A C 1.01639(15) 0.46083(15) 0.9002(4) 0.0447(12) Uani 1 d . . 1 . . .
H2A H 1.0278 0.4654 0.9660 0.054 Uiso 1 calc . . 1 R . .
C3A C 1.00478(13) 0.43094(13) 0.8388(4) 0.0362(10) Uani 1 d . . 1 . . .
H3A H 1.0070 0.4109 0.8556 0.043 Uiso 1 calc . . 1 R . .
N1B N 0.96113(9) 0.50000(9) 0.5187(3) 0.0247(7) Uani 1 d . . 1 . . .
N2B N 0.94771(9) 0.47931(9) 0.4320(3) 0.0254(7) Uani 1 d . . 1 . . .
C1B C 0.95832(12) 0.52911(11) 0.5048(4) 0.0306(9) Uani 1 d . . 1 . . .
H1B H 0.9659 0.5480 0.5533 0.037 Uiso 1 calc . . 1 R . .
C2B C 0.94288(13) 0.52752(13) 0.4102(4) 0.0362(11) Uani 1 d . . 1 . . .
H2B H 0.9376 0.5444 0.3810 0.043 Uiso 1 calc . . 1 R . .
C3B C 0.93673(13) 0.49587(13) 0.3668(4) 0.0339(10) Uani 1 d . . 1 . . .
H3B H 0.9263 0.4872 0.3007 0.041 Uiso 1 calc . . 1 R . .
N1C N 0.71612(10) 0.31342(10) 0.2176(3) 0.0298(8) Uani 1 d . . 1 . . .
N2C N 0.68530(11) 0.28287(10) 0.2107(3) 0.0307(8) Uani 1 d . . 1 . . .
C1C C 0.74249(14) 0.30563(14) 0.2265(4) 0.0382(11) Uani 1 d . . 1 . . .
H1C H 0.7670 0.3225 0.2331 0.046 Uiso 1 calc . . 1 R . .
C2C C 0.72829(15) 0.26970(15) 0.2246(4) 0.0425(12) Uani 1 d . . 1 . . .
H2C H 0.7406 0.2569 0.2294 0.051 Uiso 1 calc . . 1 R . .
C3C C 0.69229(16) 0.25595(14) 0.2142(4) 0.0424(12) Uani 1 d . . 1 . . .
H3C H 0.6751 0.2315 0.2101 0.051 Uiso 1 calc . . 1 R . .
N1D N 0.69587(17) 0.40439(11) -0.0452(3) 0.0563(15) Uani 1 d . . 1 . . .
N2D N 0.72370(14) 0.39866(12) -0.0514(3) 0.0527(13) Uani 1 d . . 1 . . .
C1D C 0.7089(3) 0.43955(17) -0.0494(4) 0.087(3) Uani 1 d . . 1 . . .
H1D H 0.6951 0.4509 -0.0459 0.104 Uiso 1 calc . . 1 R . .
C2D C 0.7450(3) 0.45667(19) -0.0595(5) 0.122(5) Uani 1 d . . 1 . . .
H2D H 0.7607 0.4815 -0.0649 0.146 Uiso 1 calc . . 1 R . .
C3D C 0.7536(2) 0.4305(2) -0.0601(5) 0.095(3) Uani 1 d . . 1 . . .
H3D H 0.7769 0.4341 -0.0657 0.113 Uiso 1 calc . . 1 R . .
C4 C 0.96671(12) 0.52913(11) 0.7648(3) 0.0287(9) Uani 1 d . . 1 . . .
C5 C 0.97713(10) 0.56281(10) 0.8241(3) 0.0213(8) Uani 1 d . . 1 . . .
C6 C 1.01261(10) 0.58678(11) 0.8417(3) 0.0235(8) Uani 1 d . . 1 . . .
H6 H 1.0303 0.5817 0.8186 0.028 Uiso 1 calc . . 1 R . .
C7 C 1.02226(10) 0.61841(10) 0.8935(3) 0.0216(8) Uani 1 d . . 1 . . .
C8 C 0.99695(10) 0.62648(10) 0.9262(3) 0.0208(8) Uani 1 d . . 1 . . .
H8 H 1.0037 0.6485 0.9587 0.025 Uiso 1 calc . . 1 R . .
C9 C 0.96097(10) 0.60153(11) 0.9105(3) 0.0212(8) Uani 1 d . . 1 . . .
C10 C 0.95124(10) 0.56982(10) 0.8606(3) 0.0215(8) Uani 1 d . . 1 . . .
H10 H 0.9269 0.5529 0.8514 0.026 Uiso 1 calc . . 1 R . .
C11 C 0.93319(11) 0.60968(11) 0.9477(3) 0.0254(8) Uani 1 d . . 1 . . .
C12 C 1.06913(13) 0.67344(15) 0.9564(5) 0.0538(16) Uani 1 d . . 1 . . .
H12A H 1.0606 0.6868 0.9162 0.081 Uiso 1 calc . . 1 GR . .
H12B H 1.0950 0.6869 0.9598 0.081 Uiso 1 calc . . 1 GR . .
H12C H 1.0594 0.6695 1.0270 0.081 Uiso 1 calc . . 1 GR . .
C4A C 0.89088(11) 0.41127(13) 0.2863(4) 0.0314(10) Uani 1 d . . 1 . . .
C5A C 0.87187(12) 0.40529(13) 0.1844(3) 0.0332(10) Uani 1 d . . 1 . . .
C6A C 0.88947(13) 0.40779(16) 0.0907(4) 0.0446(13) Uani 1 d . . 1 . . .
H6A H 0.9138 0.4143 0.0911 0.054 Uiso 1 calc . . 1 R . .
C7A C 0.87116(14) 0.40075(19) -0.0024(4) 0.0539(16) Uani 1 d . . 1 . . .
C8A C 0.83634(14) 0.39244(18) -0.0038(4) 0.0507(15) Uani 1 d . . 1 . . .
H8A H 0.8241 0.3882 -0.0681 0.061 Uiso 1 calc . . 1 R . .
C9A C 0.81892(12) 0.39028(16) 0.0890(4) 0.0414(12) Uani 1 d . . 1 . . .
C10A C 0.83672(11) 0.39656(13) 0.1835(3) 0.0340(10) Uani 1 d . . 1 . . .
H10A H 0.8248 0.3949 0.2468 0.041 Uiso 1 calc . . 1 R . .
C11A C 0.78059(12) 0.37969(16) 0.0866(4) 0.0431(13) Uani 1 d . . 1 . . .
C12A C 0.92044(17) 0.4081(3) -0.1026(6) 0.087(3) Uani 1 d . . 1 . . .
H12D H 0.9263 0.4050 -0.1739 0.130 Uiso 1 calc . . 1 GR . .
H12E H 0.9236 0.3921 -0.0561 0.130 Uiso 1 calc . . 1 GR . .
H12F H 0.9361 0.4326 -0.0807 0.130 Uiso 1 calc . . 1 GR . .
O1W O 0.88330(11) 0.40416(13) 0.5908(4) 0.0684(13) Uani 1 d . . 1 D . .
H1WA H 0.8768 0.4135 0.5198 0.082 Uiso 1 d . . 1 D . .
H1WB H 0.8909 0.4208 0.6588 0.082 Uiso 1 d . . 1 D . .
N1S N 0.85083(16) 0.31662(18) 0.6287(7) 0.059(2) Uani 0.67 d . . 1 . . .
H1SA H 0.8477 0.3265 0.5693 0.071 Uiso 0.67 calc . . 1 R . .
H1SB H 0.8747 0.3272 0.6416 0.071 Uiso 0.67 calc . . 1 R . .
C1S C 0.8363(3) 0.2787(3) 0.6129(12) 0.099(5) Uani 0.67 d . . 1 . . .
H1SC H 0.8506 0.2749 0.5615 0.148 Uiso 0.67 calc . . 1 GR . .
H1SD H 0.8118 0.2682 0.5878 0.148 Uiso 0.67 calc . . 1 GR . .
H1SE H 0.8366 0.2676 0.6789 0.148 Uiso 0.67 calc . . 1 GR . .
C2S C 0.8328(3) 0.3233(4) 0.7189(15) 0.118(6) Uani 0.67 d . . 1 . . .
H2SA H 0.8504 0.3434 0.7598 0.177 Uiso 0.67 calc . . 1 GR . .
H2SB H 0.8213 0.3022 0.7630 0.177 Uiso 0.67 calc . . 1 GR . .
H2SC H 0.8149 0.3287 0.6925 0.177 Uiso 0.67 calc . . 1 GR . .
O1SA O 0.87291(15) 0.45475(18) 0.6882(6) 0.111(2) Uani 1 d . . 1 . . .
H1SF H 0.8950 0.4644 0.6939 0.166 Uiso 1 calc . . 1 GR . .
C1SA C 0.8639(3) 0.4759(3) 0.6149(10) 0.147(5) Uani 1 d . . 1 . . .
H1SG H 0.8800 0.4835 0.5552 0.221 Uiso 1 calc . . 1 GR . .
H1SH H 0.8663 0.4968 0.6511 0.221 Uiso 1 calc . . 1 GR . .
H1SI H 0.8394 0.4613 0.5907 0.221 Uiso 1 calc . . 1 GR . .
O1SB O 0.83399(18) 0.33397(17) 0.4380(7) 0.119(3) Uani 1 d . . 1 . . .
H1SJ H 0.8487 0.3322 0.4759 0.178 Uiso 1 calc . . 1 GR . .
C1SB C 0.8261(3) 0.3108(3) 0.3445(11) 0.144(5) Uani 1 d . . 1 . . .
H1SK H 0.8195 0.3208 0.2863 0.217 Uiso 1 calc . . 1 GR . .
H1SL H 0.8065 0.2870 0.3602 0.217 Uiso 1 calc . . 1 GR . .
H1SM H 0.8472 0.3094 0.3258 0.217 Uiso 1 calc . . 1 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 O1S 1.981(3) . ?
Cu1 O1 1.954(3) . ?
Cu1 N1A 1.936(4) . ?
Cu1 N1B 1.948(3) . ?
Cu2 O1S 1.990(3) . ?
Cu2 O3 1.992(3) 17_556 ?
Cu2 N1 1.935(4) . ?
Cu2 N2A 1.930(4) . ?
Cu3 O1S 2.003(3) . ?
Cu3 O1A 1.972(3) . ?
Cu3 N2 1.937(3) . ?
Cu3 N2B 1.949(3) . ?
Cu4 O2S 1.9374(10) . ?
Cu4 O3A 1.954(3) . ?
Cu4 N1C 1.917(4) . ?
Cu4 N2C 1.948(4) 2_655 ?
Cu5 O3S 1.9314(10) . ?
Cu5 O4A 1.946(4) . ?
Cu5 N1D 1.945(6) 3_665 ?
Cu5 N2D 1.897(5) . ?
O2S Cu4 1.9374(9) 3_665 ?
O2S Cu4 1.9374(9) 2_655 ?
O3S Cu5 1.9314(10) 3_665 ?
O3S Cu5 1.9314(10) 2_655 ?
O1 C4 1.282(5) . ?
O2 C4 1.235(5) . ?
O3 Cu2 1.991(3) 18_546 ?
O3 C11 1.268(5) . ?
O4 C11 1.249(5) . ?
O5 C7 1.370(5) . ?
O5 C12 1.429(5) . ?
O1A C4A 1.271(5) . ?
O2A C4A 1.248(5) . ?
O3A C11A 1.246(6) . ?
O4A C11A 1.244(6) . ?
O5A C7A 1.373(6) . ?
O5A C12A 1.421(7) . ?
N1 N2 1.377(5) . ?
N1 C1 1.342(5) . ?
N2 C3 1.346(5) . ?
C1 C2 1.382(7) . ?
C2 C3 1.394(7) . ?
N1A N2A 1.368(5) . ?
N1A C1A 1.337(6) . ?
N2A C3A 1.342(6) . ?
C1A C2A 1.387(7) . ?
C2A C3A 1.386(7) . ?
N1B N2B 1.368(5) . ?
N1B C1B 1.347(5) . ?
N2B C3B 1.342(5) . ?
C1B C2B 1.376(7) . ?
C2B C3B 1.385(7) . ?
N1C N2C 1.341(6) . ?
N1C C1C 1.357(6) . ?
N2C Cu4 1.948(4) 3_665 ?
N2C C3C 1.353(6) . ?
C1C C2C 1.367(8) . ?
C2C C3C 1.379(8) . ?
N1D Cu5 1.945(6) 2_655 ?
N1D N2D 1.358(8) . ?
N1D C1D 1.344(7) . ?
N2D C3D 1.354(8) . ?
C1D C2D 1.369(15) . ?
C2D C3D 1.369(15) . ?
C4 C5 1.510(5) . ?
C5 C6 1.386(5) . ?
C5 C10 1.391(5) . ?
C6 C7 1.394(5) . ?
C7 C8 1.381(5) . ?
C8 C9 1.407(5) . ?
C9 C10 1.385(6) . ?
C9 C11 1.501(5) . ?
C4A C5A 1.503(6) . ?
C5A C6A 1.404(6) . ?
C5A C10A 1.382(6) . ?
C6A C7A 1.386(7) . ?
C7A C8A 1.374(7) . ?
C8A C9A 1.392(6) . ?
C9A C10A 1.394(6) . ?
C9A C11A 1.496(6) . ?
N1S C1S 1.459(12) . ?
N1S C2S 1.511(16) . ?
O1SA C1SA 1.504(13) . ?
O1SB C1SB 1.497(13) . ?

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 O1S 174.90(13) . . ?
N1A Cu1 O1S 89.82(13) . . ?
N1A Cu1 O1 91.20(14) . . ?
N1A Cu1 N1B 175.44(15) . . ?
N1B Cu1 O1S 88.51(13) . . ?
N1B Cu1 O1 90.84(13) . . ?
O1S Cu2 O3 164.61(12) . 17_556 ?
N1 Cu2 O1S 89.80(13) . . ?
N1 Cu2 O3 90.14(13) . 17_556 ?
N2A Cu2 O1S 90.09(13) . . ?
N2A Cu2 O3 92.96(13) . 17_556 ?
N2A Cu2 N1 168.66(16) . . ?
O1A Cu3 O1S 166.49(12) . . ?
N2 Cu3 O1S 88.68(13) . . ?
N2 Cu3 O1A 92.49(14) . . ?
N2 Cu3 N2B 174.96(15) . . ?
N2B Cu3 O1S 87.98(12) . . ?
N2B Cu3 O1A 91.64(14) . . ?
O2S Cu4 O3A 176.24(16) . . ?
O2S Cu4 N2C 88.81(11) . 2_655 ?
N1C Cu4 O2S 89.24(12) . . ?
N1C Cu4 O3A 91.08(16) . . ?
N1C Cu4 N2C 174.73(15) . 2_655 ?
N2C Cu4 O3A 91.18(16) 2_655 . ?
O3S Cu5 O4A 174.78(18) . . ?
O3S Cu5 N1D 88.89(17) . 3_665 ?
N1D Cu5 O4A 89.8(3) 3_665 . ?
N2D Cu5 O3S 89.50(17) . . ?
N2D Cu5 O4A 92.4(3) . . ?
N2D Cu5 N1D 173.52(17) . 3_665 ?
Cu1 O1S Cu2 115.40(13) . . ?
Cu1 O1S Cu3 117.22(13) . . ?
Cu2 O1S Cu3 116.53(13) . . ?
Cu4 O2S Cu4 116.66(8) . 3_665 ?
Cu4 O2S Cu4 116.66(8) . 2_655 ?
Cu4 O2S Cu4 116.66(8) 3_665 2_655 ?
Cu5 O3S Cu5 116.50(8) . 3_665 ?
Cu5 O3S Cu5 116.50(8) . 2_655 ?
Cu5 O3S Cu5 116.50(8) 3_665 2_655 ?
C4 O1 Cu1 112.1(3) . . ?
C11 O3 Cu2 103.3(2) . 18_546 ?
C7 O5 C12 116.8(3) . . ?
C4A O1A Cu3 110.8(3) . . ?
C11A O3A Cu4 127.8(3) . . ?
C11A O4A Cu5 131.9(4) . . ?
C7A O5A C12A 117.3(5) . . ?
N2 N1 Cu2 120.7(2) . . ?
C1 N1 Cu2 131.0(3) . . ?
C1 N1 N2 107.3(4) . . ?
N1 N2 Cu3 120.9(3) . . ?
C3 N2 Cu3 130.6(3) . . ?
C3 N2 N1 108.2(3) . . ?
N1 C1 C2 110.5(4) . . ?
C1 C2 C3 104.6(4) . . ?
N2 C3 C2 109.4(4) . . ?
N2A N1A Cu1 121.3(3) . . ?
C1A N1A Cu1 130.9(3) . . ?
C1A N1A N2A 107.6(4) . . ?
N1A N2A Cu2 120.6(3) . . ?
C3A N2A Cu2 130.9(3) . . ?
C3A N2A N1A 108.3(4) . . ?
N1A C1A C2A 110.0(4) . . ?
C3A C2A C1A 104.6(4) . . ?
N2A C3A C2A 109.4(4) . . ?
N2B N1B Cu1 121.6(2) . . ?
C1B N1B Cu1 130.3(3) . . ?
C1B N1B N2B 107.6(3) . . ?
N1B N2B Cu3 121.2(2) . . ?
C3B N2B Cu3 131.0(3) . . ?
C3B N2B N1B 107.7(3) . . ?
N1B C1B C2B 110.0(4) . . ?
C1B C2B C3B 104.6(4) . . ?
N2B C3B C2B 110.0(4) . . ?
N2C N1C Cu4 120.2(3) . . ?
N2C N1C C1C 108.1(4) . . ?
C1C N1C Cu4 131.6(3) . . ?
N1C N2C Cu4 120.4(3) . 3_665 ?
N1C N2C C3C 108.2(4) . . ?
C3C N2C Cu4 131.3(4) . 3_665 ?
N1C C1C C2C 109.3(5) . . ?
C1C C2C C3C 105.4(4) . . ?
N2C C3C C2C 109.1(5) . . ?
N2D N1D Cu5 119.7(3) . 2_655 ?
C1D N1D Cu5 132.7(7) . 2_655 ?
C1D N1D N2D 107.5(7) . . ?
N1D N2D Cu5 120.3(3) . . ?
C3D N2D Cu5 131.6(7) . . ?
C3D N2D N1D 107.9(7) . . ?
N1D C1D C2D 109.9(9) . . ?
C3D C2D C1D 105.5(6) . . ?
N2D C3D C2D 109.2(9) . . ?
O1 C4 C5 115.9(4) . . ?
O2 C4 O1 124.3(4) . . ?
O2 C4 C5 119.8(4) . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 C10 120.1(3) . . ?
C10 C5 C4 120.1(4) . . ?
C5 C6 C7 119.7(4) . . ?
O5 C7 C6 114.9(3) . . ?
O5 C7 C8 124.2(3) . . ?
C8 C7 C6 120.9(4) . . ?
C7 C8 C9 118.9(3) . . ?
C8 C9 C11 119.4(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 C11 120.2(3) . . ?
C9 C10 C5 119.9(4) . . ?
O3 C11 C9 117.8(4) . . ?
O4 C11 O3 122.6(4) . . ?
O4 C11 C9 119.5(4) . . ?
O1A C4A C5A 116.1(4) . . ?
O2A C4A O1A 123.7(4) . . ?
O2A C4A C5A 120.2(4) . . ?
C6A C5A C4A 120.2(4) . . ?
C10A C5A C4A 119.7(4) . . ?
C10A C5A C6A 120.1(4) . . ?
C7A C6A C5A 119.5(4) . . ?
O5A C7A C6A 125.2(5) . . ?
O5A C7A C8A 114.2(5) . . ?
C8A C7A C6A 120.5(4) . . ?
C7A C8A C9A 120.0(5) . . ?
C8A C9A C10A 120.2(4) . . ?
C8A C9A C11A 119.5(4) . . ?
C10A C9A C11A 120.3(4) . . ?
C5A C10A C9A 119.6(4) . . ?
O3A C11A C9A 117.2(4) . . ?
O4A C11A O3A 126.4(5) . . ?
O4A C11A C9A 116.5(4) . . ?
C1S N1S C2S 110.6(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b
_database_code_depnum_ccdc_archive 'CCDC 2011020'
loop_
_audit_author_name
_audit_author_address
'Dr Sukhen Bala'
;Post Doc
India
;
_audit_update_record             
;
2020-06-20 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_audit_creation_date             2019-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C31 H22.67 Br2 Cu5 N10 O9.67, H2 O, 2(C H4 O), 0.67(C2 H8 N)'
_chemical_formula_sum            'C34.33 H38 Br2 Cu5 N10.67 O12.67'
_chemical_formula_weight         1280.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x+2/3, y+1/3, z+1/3'
5 '-y+2/3, x-y+1/3, z+1/3'
6 '-x+y+2/3, -x+1/3, z+1/3'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-x, -y, -z'
11 'y, -x+y, -z'
12 'x-y, x, -z'
13 '-x+2/3, -y+1/3, -z+1/3'
14 'y+2/3, -x+y+1/3, -z+1/3'
15 'x-y+2/3, x+1/3, -z+1/3'
16 '-x+1/3, -y+2/3, -z+2/3'
17 'y+1/3, -x+y+2/3, -z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   43.2076(11)
_cell_length_b                   43.2076(11)
_cell_length_c                   12.7945(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     20685.9(10)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.53
_exptl_absorpt_coefficient_mu    4.084
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1379 before and 0.0463 after correction. The Ratio of minimum to maximum transmission is 0.8277. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             11430
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.032
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39468
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.15
_diffrn_ambient_temperature      119.93
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'I\mS microfocus'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                8574
_reflns_number_total             10529
_reflns_threshold_expression     >2sigma(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.538
_refine_diff_density_min         -2.452
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         10529
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0539P)²+491.4261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1456
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1S of O1S, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H1SJ of O1SB, H2S of O2S, H3S of O3S, H1SF of O1SA,
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
N1S: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.08
Uanis(N1S) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: N1S(0.66667) H1SA(0.66667) H1SB(0.66667) C1S(0.66667)
 H1SC(0.66667) H1SD(0.66667) H1SE(0.66667) C2S(0.66667) H2SA(0.66667)
 H2SB(0.66667) H2SC(0.66667)
4.a Free rotating group:
 O1W(H1WA,H1WB)
4.b Ternary CH refined with riding coordinates:
 O1S(H1S), O2S(H2S), O3S(H3S)
4.c Secondary CH2 refined with riding coordinates:
 N1S(H1SA,H1SB)
4.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C10(H10), C1B(H1B), C2B(H2B), C3B(H3B), C10A(H10A), C6A(H6A),
 C8A(H8A), C2A(H2A), C1A(H1A), C3A(H3A), C1(H1), C3C(H3C), C1C(H1C), C3(H3),
 C2C(H2C), C2(H2), C3D(H3D), C1D(H1D), C2D(H2D)
4.e Idealised Me refined as rotating group:
 C1SB(H1SK,H1SL,H1SM), C1SA(H1SG,H1SH,H1SI), C1S(H1SC,H1SD,H1SE), C2S(H2SA,
 H2SB,H2SC)
4.f Idealised tetrahedral OH refined as rotating group:
 O1SA(H1SF), O1SB(H1SJ)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Br1 Br 0.990447(18) 0.738900(15) 0.23733(5) 0.03282(17) Uani 1 d . . 1 . . .
Br1A Br 0.74175(4) 0.56703(2) 1.29471(6) 0.0844(4) Uani 1 d . . 1 . . .
Cu1 Cu 0.769440(16) 0.612687(17) 0.74128(5) 0.01407(14) Uani 1 d . . 1 . . .
Cu2 Cu 0.742541(16) 0.638954(17) 0.52791(5) 0.01403(14) Uani 1 d . . 1 . . .
Cu3 Cu 0.820968(15) 0.641774(16) 0.52334(5) 0.01346(14) Uani 1 d . . 1 . . .
Cu4 Cu 0.68512(2) 0.383620(19) 1.20940(6) 0.02673(17) Uani 1 d . . 1 . . .
Cu5 Cu 0.69192(2) 0.384027(19) 0.96331(6) 0.02574(17) Uani 1 d . . 1 . . .
O1S O 0.77325(9) 0.62123(9) 0.5873(3) 0.0138(7) Uani 1 d . . 1 . . .
H1S H 0.7613 0.5962 0.5597 0.017 Uiso 1 calc . . 1 R . .
O2S O 0.6667 0.3333 1.2352(5) 0.0184(13) Uani 1 d . . 3 S T P
H2S H 0.6667 0.3333 1.3133 0.028 Uiso 1 calc . . 3 RS T P
O3S O 0.6667 0.3333 0.9348(5) 0.0216(14) Uani 1 d . . 3 S T P
H3S H 0.6667 0.3333 0.8566 0.032 Uiso 1 calc . . 3 RS T P
O1 O 0.97997(10) 0.60808(10) 0.2052(3) 0.0189(8) Uani 1 d . . 1 . . .
O2 O 0.92234(10) 0.56854(10) 0.2212(3) 0.0220(8) Uani 1 d . . 1 . . .
O3 O 0.86823(10) 0.66080(10) 0.4601(3) 0.0207(8) Uani 1 d . . 1 . . .
O4 O 0.84471(11) 0.60451(11) 0.4054(4) 0.0308(10) Uani 1 d . . 1 . . .
O1A O 0.76071(11) 0.59211(10) 0.8826(3) 0.0220(8) Uani 1 d . . 1 . . .
O2A O 0.73841(13) 0.54021(11) 0.7977(3) 0.0293(9) Uani 1 d . . 1 . . .
O3A O 0.71605(13) 0.43436(11) 1.0046(3) 0.0316(10) Uani 1 d . . 1 . . .
O4A O 0.70280(17) 0.43357(12) 1.1747(4) 0.0515(15) Uani 1 d . . 1 . . .
N1B N 0.71728(11) 0.62911(12) 0.6609(4) 0.0181(9) Uani 1 d . . 1 . . .
N2B N 0.72422(12) 0.61170(12) 0.7382(3) 0.0175(9) Uani 1 d . . 1 . . .
O1W O 0.74101(15) 0.54907(13) 0.5735(4) 0.0426(12) Uani 1 d . . 1 . . .
H1WA H 0.7401 0.5439 0.6395 0.064 Uiso 1 d . . 1 G . .
H1WB H 0.7558 0.5431 0.5466 0.064 Uiso 1 d . . 1 G . .
N2A N 0.81645(12) 0.61690(12) 0.7373(3) 0.0173(9) Uani 1 d . . 1 . . .
N1 N 0.77122(12) 0.65331(12) 0.4024(3) 0.0189(9) Uani 1 d . . 1 . . .
N2 N 0.80374(12) 0.65530(12) 0.4018(3) 0.0179(9) Uani 1 d . . 1 . . .
N1A N 0.83719(11) 0.62863(12) 0.6492(3) 0.0169(9) Uani 1 d . . 1 . . .
C4 C 0.94821(14) 0.59958(14) 0.2284(4) 0.0170(10) Uani 1 d . . 1 . . .
C5 C 0.94169(14) 0.62885(13) 0.2645(4) 0.0145(10) Uani 1 d . . 1 . . .
C6 C 0.96595(13) 0.66459(14) 0.2410(4) 0.0157(10) Uani 1 d . . 1 . . .
H6 H 0.9876 0.6710 0.2049 0.019 Uiso 1 calc . . 1 R . .
C7 C 0.95780(14) 0.69043(13) 0.2714(4) 0.0163(10) Uani 1 d . . 1 . . .
C8 C 0.92700(14) 0.68222(14) 0.3257(4) 0.0165(10) Uani 1 d . . 1 . . .
H8 H 0.9220 0.7005 0.3459 0.020 Uiso 1 calc . . 1 R . .
C10 C 0.91069(13) 0.62027(13) 0.3183(4) 0.0152(10) Uani 1 d . . 1 . . .
H10 H 0.8942 0.5959 0.3337 0.018 Uiso 1 calc . . 1 R . .
N2C N 0.73656(14) 0.38397(14) 0.9586(4) 0.0276(11) Uani 1 d . . 1 . . .
N1C N 0.73656(14) 0.35265(14) 0.9516(4) 0.0285(11) Uani 1 d . . 1 . . .
C4A C 0.74717(16) 0.55854(15) 0.8789(4) 0.0219(11) Uani 1 d . . 1 . . .
C1B C 0.68747(15) 0.62968(16) 0.6875(5) 0.0241(12) Uani 1 d . . 1 . . .
H1B H 0.6768 0.6403 0.6472 0.029 Uiso 1 calc . . 1 R . .
C2B C 0.67475(15) 0.61256(16) 0.7815(5) 0.0262(13) Uani 1 d . . 1 . . .
H2B H 0.6541 0.6090 0.8182 0.031 Uiso 1 calc . . 1 R . .
C3B C 0.69856(15) 0.60167(15) 0.8110(5) 0.0231(12) Uani 1 d . . 1 . . .
H3B H 0.6970 0.5890 0.8732 0.028 Uiso 1 calc . . 1 R . .
O1SA O 0.79357(16) 0.53948(15) 0.4820(5) 0.0577(16) Uani 1 d . . 1 . . .
H1SF H 0.8076 0.5558 0.4416 0.087 Uiso 1 calc . . 1 GR . .
C9 C 0.90336(13) 0.64651(14) 0.3501(4) 0.0154(10) Uani 1 d . . 1 . . .
C5A C 0.74167(16) 0.54047(15) 0.9839(4) 0.0229(11) Uani 1 d . . 1 . . .
C10A C 0.73183(17) 0.50450(15) 0.9876(4) 0.0242(12) Uani 1 d . . 1 . . .
H10A H 0.7293 0.4917 0.9248 0.029 Uiso 1 calc . . 1 R . .
C11 C 0.86915(14) 0.63589(15) 0.4088(4) 0.0207(11) Uani 1 d . . 1 . . .
O1SB O 0.66837(17) 0.50341(19) 0.7286(6) 0.0698(18) Uani 1 d . . 1 . . .
H1SJ H 0.6896 0.5183 0.7449 0.105 Uiso 1 calc . . 1 GR . .
C6A C 0.7456(2) 0.55928(16) 1.0753(5) 0.0327(15) Uani 1 d . . 1 . . .
H6A H 0.7529 0.5840 1.0733 0.039 Uiso 1 calc . . 1 R . .
N2D N 0.73285(15) 0.39137(16) 1.2190(4) 0.0374(14) Uani 1 d . . 1 . . .
C9A C 0.72564(18) 0.48739(15) 1.0842(5) 0.0276(13) Uani 1 d . . 1 . . .
N1D N 0.73847(14) 0.36350(17) 1.2133(4) 0.0363(13) Uani 1 d . . 1 . . .
C7A C 0.7386(2) 0.54123(18) 1.1703(5) 0.0419(18) Uani 1 d . . 1 . . .
C8A C 0.7289(2) 0.50612(17) 1.1763(5) 0.0391(17) Uani 1 d . . 1 . . .
H8A H 0.7244 0.4945 1.2422 0.047 Uiso 1 calc . . 1 R . .
N1S N 0.8571(2) 0.5387(2) 0.1282(6) 0.0304(17) Uani 0.67 d . . 1 . U .
H1SA H 0.8553 0.5250 0.0710 0.037 Uiso 0.67 calc . . 1 R . .
H1SB H 0.8797 0.5476 0.1550 0.037 Uiso 0.67 calc . . 1 R . .
C2A C 0.86498(16) 0.61227(16) 0.7645(5) 0.0265(13) Uani 1 d . . 1 . . .
H2A H 0.8820 0.6075 0.7966 0.032 Uiso 1 calc . . 1 R . .
C1A C 0.86635(14) 0.62571(15) 0.6658(5) 0.0225(11) Uani 1 d . . 1 . . .
H1A H 0.8851 0.6320 0.6168 0.027 Uiso 1 calc . . 1 R . .
C11A C 0.71416(18) 0.44858(16) 1.0879(5) 0.0305(14) Uani 1 d . . 1 . . .
C3A C 0.83330(16) 0.60722(16) 0.8066(4) 0.0239(12) Uani 1 d . . 1 . . .
H3A H 0.8247 0.5982 0.8747 0.029 Uiso 1 calc . . 1 R . .
C1 C 0.76692(18) 0.66601(18) 0.3119(4) 0.0294(13) Uani 1 d . . 1 . . .
H1 H 0.7464 0.6674 0.2925 0.035 Uiso 1 calc . . 1 R . .
C3C C 0.77071(18) 0.41095(19) 0.9532(5) 0.0363(15) Uani 1 d . . 1 . . .
H3C H 0.7783 0.4357 0.9569 0.044 Uiso 1 calc . . 1 R . .
C1C C 0.77063(18) 0.3601(2) 0.9410(5) 0.0341(14) Uani 1 d . . 1 . . .
H1C H 0.7780 0.3429 0.9343 0.041 Uiso 1 calc . . 1 R . .
C3 C 0.81934(18) 0.66983(18) 0.3104(5) 0.0302(13) Uani 1 d . . 1 . . .
H3 H 0.8424 0.6746 0.2900 0.036 Uiso 1 calc . . 1 R . .
C2C C 0.79308(18) 0.3966(2) 0.9414(5) 0.0370(16) Uani 1 d . . 1 . . .
H2C H 0.8184 0.4093 0.9350 0.044 Uiso 1 calc . . 1 R . .
C2 C 0.79734(19) 0.67693(19) 0.2503(5) 0.0348(15) Uani 1 d . . 1 . . .
H2 H 0.8018 0.6870 0.1821 0.042 Uiso 1 calc . . 1 R . .
C3D C 0.7644(2) 0.4216(3) 1.2249(6) 0.059(3) Uani 1 d . . 1 . . .
H3D H 0.7677 0.4450 1.2294 0.071 Uiso 1 calc . . 1 R . .
C1D C 0.7743(2) 0.3770(3) 1.2155(6) 0.054(2) Uani 1 d . . 1 . . .
H1D H 0.7859 0.3632 1.2120 0.065 Uiso 1 calc . . 1 R . .
C2D C 0.7914(2) 0.4134(3) 1.2234(6) 0.063(3) Uani 1 d . . 1 . . .
H2D H 0.8164 0.4296 1.2270 0.075 Uiso 1 calc . . 1 R . .
C1SB C 0.6460(3) 0.4946(3) 0.8197(11) 0.089(4) Uani 1 d . . 1 . . .
H1SK H 0.6220 0.4747 0.8032 0.133 Uiso 1 calc . . 1 GR . .
H1SL H 0.6443 0.5154 0.8413 0.133 Uiso 1 calc . . 1 GR . .
H1SM H 0.6563 0.4875 0.8766 0.133 Uiso 1 calc . . 1 GR . .
C1SA C 0.8134(3) 0.5308(3) 0.5517(10) 0.085(4) Uani 1 d . . 1 . . .
H1SG H 0.8331 0.5308 0.5141 0.127 Uiso 1 calc . . 1 GR . .
H1SH H 0.7978 0.5071 0.5814 0.127 Uiso 1 calc . . 1 GR . .
H1SI H 0.8229 0.5485 0.6081 0.127 Uiso 1 calc . . 1 GR . .
C1S C 0.8325(3) 0.5160(4) 0.2040(13) 0.072(5) Uani 0.67 d . . 1 . . .
H1SC H 0.8092 0.5009 0.1711 0.108 Uiso 0.67 calc . . 1 GR . .
H1SD H 0.8301 0.5305 0.2589 0.108 Uiso 0.67 calc . . 1 GR . .
H1SE H 0.8411 0.5009 0.2347 0.108 Uiso 0.67 calc . . 1 GR . .
C2S C 0.8533(5) 0.5683(4) 0.0928(14) 0.086(6) Uani 0.67 d . . 1 . . .
H2SA H 0.8752 0.5857 0.0570 0.130 Uiso 0.67 calc . . 1 GR . .
H2SB H 0.8491 0.5798 0.1530 0.130 Uiso 0.67 calc . . 1 GR . .
H2SC H 0.8331 0.5597 0.0444 0.130 Uiso 0.67 calc . . 1 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
Br1 C7 1.900(5) . ?
Br1A C7A 1.909(6) . ?
Cu1 O1S 1.996(3) . ?
Cu1 O1A 1.967(4) . ?
Cu1 N2B 1.934(4) . ?
Cu1 N2A 1.947(4) . ?
Cu2 O1S 1.985(3) . ?
Cu2 O1 1.992(4) 18_545 ?
Cu2 N1B 1.950(5) . ?
Cu2 N1 1.931(5) . ?
Cu3 O1S 1.969(3) . ?
Cu3 O3 1.955(4) . ?
Cu3 N2 1.936(5) . ?
Cu3 N1A 1.951(4) . ?
Cu4 O2S 1.9321(14) . ?
Cu4 O4A 1.947(5) . ?
Cu4 N2D 1.921(6) . ?
Cu4 N1D 1.942(6) 2_655 ?
Cu5 O3S 1.9317(15) . ?
Cu5 O3A 1.957(4) . ?
Cu5 N2C 1.931(5) . ?
Cu5 N1C 1.929(5) 2_655 ?
O2S Cu4 1.9321(13) 2_655 ?
O2S Cu4 1.9321(13) 3_665 ?
O3S Cu5 1.9317(15) 2_655 ?
O3S Cu5 1.9317(15) 3_665 ?
O1 Cu2 1.992(4) 17 ?
O1 C4 1.266(6) . ?
O2 C4 1.248(6) . ?
O3 C11 1.278(7) . ?
O4 C11 1.234(7) . ?
O1A C4A 1.265(7) . ?
O2A C4A 1.246(7) . ?
O3A C11A 1.253(8) . ?
O4A C11A 1.256(8) . ?
N1B N2B 1.363(6) . ?
N1B C1B 1.344(7) . ?
N2B C3B 1.342(7) . ?
N2A N1A 1.370(6) . ?
N2A C3A 1.341(7) . ?
N1 N2 1.364(6) . ?
N1 C1 1.334(7) . ?
N2 C3 1.339(7) . ?
N1A C1A 1.345(7) . ?
C4 C5 1.499(7) . ?
C5 C6 1.398(7) . ?
C5 C10 1.381(7) . ?
C6 C7 1.384(7) . ?
C7 C8 1.381(7) . ?
C8 C9 1.395(7) . ?
C10 C9 1.383(7) . ?
N2C N1C 1.356(7) . ?
N2C C3C 1.349(8) . ?
N1C Cu5 1.929(5) 3_665 ?
N1C C1C 1.347(8) . ?
C4A C5A 1.511(8) . ?
C1B C2B 1.375(9) . ?
C2B C3B 1.381(8) . ?
O1SA C1SA 1.410(12) . ?
C9 C11 1.510(7) . ?
C5A C10A 1.392(8) . ?
C5A C6A 1.386(8) . ?
C10A C9A 1.395(8) . ?
O1SB C1SB 1.440(13) . ?
C6A C7A 1.393(9) . ?
N2D N1D 1.344(9) . ?
N2D C3D 1.339(9) . ?
C9A C8A 1.397(9) . ?
C9A C11A 1.493(8) . ?
N1D Cu4 1.942(6) 3_665 ?
N1D C1D 1.357(9) . ?
C7A C8A 1.359(9) . ?
N1S C1S 1.408(15) . ?
N1S C2S 1.443(14) . ?
C2A C1A 1.379(9) . ?
C2A C3A 1.383(8) . ?
C1 C2 1.398(9) . ?
C3C C2C 1.392(10) . ?
C1C C2C 1.379(10) . ?
C3 C2 1.371(9) . ?
C3D C2D 1.376(14) . ?
C1D C2D 1.368(14) . ?

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 O1S 166.09(15) . . ?
N2B Cu1 O1S 88.46(16) . . ?
N2B Cu1 O1A 92.59(18) . . ?
N2B Cu1 N2A 175.56(19) . . ?
N2A Cu1 O1S 88.34(16) . . ?
N2A Cu1 O1A 91.25(17) . . ?
O1S Cu2 O1 168.67(15) . 18_545 ?
N1B Cu2 O1S 89.49(16) . . ?
N1B Cu2 O1 89.85(17) . 18_545 ?
N1 Cu2 O1S 89.81(17) . . ?
N1 Cu2 O1 91.99(17) . 18_545 ?
N1 Cu2 N1B 174.1(2) . . ?
O3 Cu3 O1S 178.33(15) . . ?
N2 Cu3 O1S 89.76(16) . . ?
N2 Cu3 O3 91.08(18) . . ?
N2 Cu3 N1A 177.76(18) . . ?
N1A Cu3 O1S 88.47(16) . . ?
N1A Cu3 O3 90.72(17) . . ?
O2S Cu4 O4A 176.5(2) . . ?
O2S Cu4 N1D 88.89(18) . 2_655 ?
N2D Cu4 O2S 89.35(19) . . ?
N2D Cu4 O4A 91.7(3) . . ?
N2D Cu4 N1D 174.8(2) . 2_655 ?
N1D Cu4 O4A 90.3(3) 2_655 . ?
O3S Cu5 O3A 175.1(2) . . ?
N2C Cu5 O3S 89.47(16) . . ?
N2C Cu5 O3A 91.9(2) . . ?
N1C Cu5 O3S 89.15(16) 2_655 . ?
N1C Cu5 O3A 90.0(2) 2_655 . ?
N1C Cu5 N2C 173.7(2) 2_655 . ?
Cu2 O1S Cu1 116.09(16) . . ?
Cu3 O1S Cu1 117.67(17) . . ?
Cu3 O1S Cu2 114.73(17) . . ?
Cu4 O2S Cu4 117.15(11) 3_665 . ?
Cu4 O2S Cu4 117.15(11) 3_665 2_655 ?
Cu4 O2S Cu4 117.15(11) 2_655 . ?
Cu5 O3S Cu5 116.52(12) 3_665 2_655 ?
Cu5 O3S Cu5 116.52(12) 2_655 . ?
Cu5 O3S Cu5 116.52(12) 3_665 . ?
C4 O1 Cu2 100.9(3) . 17 ?
C11 O3 Cu3 108.9(3) . . ?
C4A O1A Cu1 111.0(3) . . ?
C11A O3A Cu5 130.2(4) . . ?
C11A O4A Cu4 127.6(4) . . ?
N2B N1B Cu2 120.0(3) . . ?
C1B N1B Cu2 130.8(4) . . ?
C1B N1B N2B 107.7(4) . . ?
N1B N2B Cu1 120.1(3) . . ?
C3B N2B Cu1 130.9(4) . . ?
C3B N2B N1B 107.9(4) . . ?
N1A N2A Cu1 121.0(3) . . ?
C3A N2A Cu1 131.1(4) . . ?
C3A N2A N1A 107.6(4) . . ?
N2 N1 Cu2 120.0(3) . . ?
C1 N1 Cu2 130.9(4) . . ?
C1 N1 N2 108.7(5) . . ?
N1 N2 Cu3 121.0(3) . . ?
C3 N2 Cu3 131.6(4) . . ?
C3 N2 N1 107.2(5) . . ?
N2A N1A Cu3 121.5(3) . . ?
C1A N1A Cu3 130.4(4) . . ?
C1A N1A N2A 107.8(4) . . ?
O1 C4 C5 117.5(5) . . ?
O2 C4 O1 123.6(5) . . ?
O2 C4 C5 119.0(5) . . ?
C6 C5 C4 120.8(5) . . ?
C10 C5 C4 119.5(5) . . ?
C10 C5 C6 119.6(5) . . ?
C7 C6 C5 118.5(5) . . ?
C6 C7 Br1 118.4(4) . . ?
C8 C7 Br1 119.2(4) . . ?
C8 C7 C6 122.4(5) . . ?
C7 C8 C9 118.4(5) . . ?
C5 C10 C9 121.0(5) . . ?
N1C N2C Cu5 120.1(4) . . ?
C3C N2C Cu5 131.4(5) . . ?
C3C N2C N1C 108.3(5) . . ?
N2C N1C Cu5 119.6(4) . 3_665 ?
C1C N1C Cu5 132.1(5) . 3_665 ?
C1C N1C N2C 108.3(5) . . ?
O1A C4A C5A 115.0(5) . . ?
O2A C4A O1A 125.4(5) . . ?
O2A C4A C5A 119.6(5) . . ?
N1B C1B C2B 109.9(5) . . ?
C1B C2B C3B 104.9(5) . . ?
N2B C3B C2B 109.7(5) . . ?
C8 C9 C11 120.8(5) . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 C11 119.2(5) . . ?
C10A C5A C4A 119.2(5) . . ?
C6A C5A C4A 120.4(5) . . ?
C6A C5A C10A 120.4(5) . . ?
C5A C10A C9A 119.5(5) . . ?
O3 C11 C9 115.9(5) . . ?
O4 C11 O3 125.0(5) . . ?
O4 C11 C9 119.1(5) . . ?
C5A C6A C7A 118.6(5) . . ?
N1D N2D Cu4 120.0(4) . . ?
C3D N2D Cu4 131.0(7) . . ?
C3D N2D N1D 108.9(7) . . ?
C10A C9A C8A 120.2(5) . . ?
C10A C9A C11A 119.5(5) . . ?
C8A C9A C11A 120.3(5) . . ?
N2D N1D Cu4 120.6(4) . 3_665 ?
N2D N1D C1D 107.1(7) . . ?
C1D N1D Cu4 132.2(6) . 3_665 ?
C6A C7A Br1A 117.9(5) . . ?
C8A C7A Br1A 119.8(5) . . ?
C8A C7A C6A 122.3(6) . . ?
C7A C8A C9A 119.0(6) . . ?
C1S N1S C2S 116.9(13) . . ?
C1A C2A C3A 104.7(5) . . ?
N1A C1A C2A 109.8(5) . . ?
O3A C11A O4A 127.1(6) . . ?
O3A C11A C9A 117.2(5) . . ?
O4A C11A C9A 115.7(6) . . ?
N2A C3A C2A 110.0(5) . . ?
N1 C1 C2 109.1(6) . . ?
N2C C3C C2C 108.9(6) . . ?
N1C C1C C2C 109.4(6) . . ?
N2 C3 C2 110.6(6) . . ?
C1C C2C C3C 105.2(6) . . ?
C3 C2 C1 104.4(5) . . ?
N2D C3D C2D 109.3(9) . . ?
N1D C1D C2D 109.7(9) . . ?
C1D C2D C3D 105.0(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2011019'
loop_
_audit_author_name
_audit_author_address
'Dr Sukhen Bala'
;Post Doc
India
;
_audit_update_record             
;
2020-06-20 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_audit_creation_date             2019-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C33 H28.67 Cu5 N10 O9.67, 2(C H4 O), 0.67(C2 H8 N), H2 O'
_chemical_formula_sum            'C36.33 H44 Cu5 N10.67 O12.67'
_chemical_formula_weight         1150.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x+2/3, y+1/3, z+1/3'
5 '-y+2/3, x-y+1/3, z+1/3'
6 '-x+y+2/3, -x+1/3, z+1/3'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-x, -y, -z'
11 'y, -x+y, -z'
12 'x-y, x, -z'
13 '-x+2/3, -y+1/3, -z+1/3'
14 'y+2/3, -x+y+1/3, -z+1/3'
15 'x-y+2/3, x+1/3, -z+1/3'
16 '-x+1/3, -y+2/3, -z+2/3'
17 'y+1/3, -x+y+2/3, -z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   43.3455(13)
_cell_length_b                   43.3455(13)
_cell_length_c                   12.7232(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     20702.1(11)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.49
_exptl_absorpt_coefficient_mu    2.345
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0794 before and 0.0461 after correction. The Ratio of minimum to maximum transmission is 0.7434. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             10494
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.142
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            55327
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.15
_diffrn_ambient_temperature      119.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'I\mS microfocus'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                8957
_reflns_number_total             10600
_reflns_threshold_expression     >2sigma(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.785
_refine_diff_density_min         -2.100
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         10600
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0526P)²+348.3226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1378
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H3S of O3S, H1S of O1S, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H2S of O2S, H1SF of O1SA, H1SJ of O1SB, All O(H,H) groups
2. Restrained distances
 O2S-Cu4
 0.8 with sigma of 0.02
 O3S-Cu5
 0.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1SA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: N1S(0.66667) H1SA(0.66667) H1SB(0.66667) C1S(0.66667)
 H1SC(0.66667) H1SD(0.66667) H1SE(0.66667) C2S(0.66667) H2SA(0.66667)
 H2SB(0.66667) H2SC(0.66667)
5.a Free rotating group:
 O1W(H1WA,H1WB)
5.b Ternary CH refined with riding coordinates:
 O1S(H1S), O2S(H2S), O3S(H3S)
5.c Secondary CH2 refined with riding coordinates:
 N1S(H1SA,H1SB)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C1A(H1A), C2A(H2A), C3A(H3A), C1B(H1B), C2B(H2B),
 C3B(H3B), C1C(H1C), C2C(H2C), C3C(H3C), C1D(H1D), C2D(H2D), C3D(H3D), C6(H6),
 C8(H8), C10(H10), C6A(H6A), C8A(H8A), C10A(H10A)
5.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C12A(H12D,H12E,H12F), C1SA(H1SG,H1SH,H1SI), C1SB(H1SK,
 H1SL,H1SM), C1S(H1SC,H1SD,H1SE), C2S(H2SA,H2SB,H2SC)
5.f Idealised tetrahedral OH refined as rotating group:
 O1SA(H1SF), O1SB(H1SJ)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.408444(16) 0.437809(16) 0.36156(5) 0.01963(15) Uani 1 d . . 1 . . .
Cu2 Cu 0.487208(16) 0.512689(16) 0.36086(5) 0.01856(15) Uani 1 d . . 1 . . .
Cu3 Cu 0.435591(16) 0.489136(16) 0.58018(5) 0.01969(15) Uani 1 d . . 1 . . .
Cu4 Cu 0.35241(2) 0.635643(19) 0.79552(5) 0.02522(17) Uani 1 d . . 1 D . .
Cu5 Cu 0.35814(2) 0.64061(2) 1.04163(5) 0.02861(18) Uani 1 d . . 1 D . .
O1S O 0.43934(9) 0.48540(9) 0.4245(3) 0.0190(7) Uani 1 d . . 1 . . .
H1S H 0.4277 0.4989 0.3983 0.023 Uiso 1 calc . . 1 R . .
O2S O 0.3333 0.6667 0.7666(4) 0.0146(11) Uani 1 d . . 3 DS T P
H2S H 0.3333 0.6667 0.6880 0.022 Uiso 1 calc . . 3 RS T P
O3S O 0.3333 0.6667 1.0672(5) 0.0161(12) Uani 1 d . . 3 DS T P
H3S H 0.3333 0.6667 1.1458 0.019 Uiso 1 calc . . 3 RS T P
O1 O 0.64442(10) 0.70453(10) 0.0398(3) 0.0245(8) Uani 1 d . . 1 . . .
O2 O 0.58709(11) 0.68693(11) 0.0590(4) 0.0325(10) Uani 1 d . . 1 . . .
O3 O 0.53477(10) 0.54092(10) 0.2982(3) 0.0249(8) Uani 1 d . . 1 . . .
O4 O 0.51035(11) 0.57258(11) 0.2439(4) 0.0353(10) Uani 1 d . . 1 . . .
O1A O 0.42702(11) 0.50076(10) 0.7229(3) 0.0251(8) Uani 1 d . . 1 . . .
O2A O 0.40241(13) 0.52792(13) 0.6375(3) 0.0356(10) Uani 1 d . . 1 . . .
O3A O 0.38406(19) 0.61557(18) 1.0046(4) 0.0641(19) Uani 1 d . . 1 . . .
O4A O 0.3706(2) 0.60429(17) 0.8376(4) 0.0638(19) Uani 1 d . . 1 . . .
N1 N 0.43737(12) 0.45265(12) 0.2365(4) 0.0242(9) Uani 1 d . . 1 . . .
N2 N 0.47008(12) 0.48272(12) 0.2375(4) 0.0224(9) Uani 1 d . . 1 . . .
C1 C 0.43356(17) 0.43600(17) 0.1446(5) 0.0327(13) Uani 1 d . . 1 . . .
H1 H 0.4132 0.4143 0.1240 0.039 Uiso 1 calc . . 1 R . .
C2 C 0.46396(19) 0.45534(18) 0.0845(5) 0.0391(15) Uani 1 d . . 1 . . .
H2 H 0.4685 0.4499 0.0158 0.047 Uiso 1 calc . . 1 R . .
C3 C 0.48614(17) 0.48407(17) 0.1454(5) 0.0327(13) Uani 1 d . . 1 . . .
H3 H 0.5093 0.5022 0.1257 0.039 Uiso 1 calc . . 1 R . .
N1A N 0.50323(12) 0.54136(11) 0.4881(4) 0.0236(9) Uani 1 d . . 1 . . .
N2A N 0.48221(12) 0.53235(12) 0.5762(4) 0.0234(9) Uani 1 d . . 1 . . .
C1A C 0.53238(15) 0.57337(14) 0.5067(5) 0.0280(12) Uani 1 d . . 1 . . .
H1A H 0.5514 0.5859 0.4586 0.034 Uiso 1 calc . . 1 R . .
C2A C 0.53048(16) 0.58518(15) 0.6057(5) 0.0318(13) Uani 1 d . . 1 . . .
H2A H 0.5473 0.6068 0.6385 0.038 Uiso 1 calc . . 1 R . .
C3A C 0.49888(16) 0.55880(15) 0.6464(5) 0.0296(12) Uani 1 d . . 1 . . .
H3A H 0.4901 0.5592 0.7145 0.035 Uiso 1 calc . . 1 R . .
N1B N 0.39062(12) 0.44496(12) 0.5752(4) 0.0219(9) Uani 1 d . . 1 . . .
N2B N 0.38337(12) 0.42150(12) 0.4949(4) 0.0236(9) Uani 1 d . . 1 . . .
C1B C 0.36540(15) 0.42875(16) 0.6484(5) 0.0290(12) Uani 1 d . . 1 . . .
H1B H 0.3642 0.4393 0.7127 0.035 Uiso 1 calc . . 1 R . .
C2B C 0.34128(16) 0.39440(17) 0.6167(5) 0.0329(13) Uani 1 d . . 1 . . .
H2B H 0.3208 0.3771 0.6533 0.040 Uiso 1 calc . . 1 R . .
C3B C 0.35367(15) 0.39102(15) 0.5205(5) 0.0287(12) Uani 1 d . . 1 . . .
H3B H 0.3428 0.3702 0.4781 0.034 Uiso 1 calc . . 1 R . .
N1C N 0.40456(13) 0.70938(17) 0.7885(4) 0.0400(14) Uani 1 d . . 1 . . .
N2C N 0.39958(14) 0.67584(19) 0.7858(4) 0.0404(14) Uani 1 d . . 1 . . .
C1C C 0.43970(19) 0.7325(3) 0.7830(6) 0.071(3) Uani 1 d . . 1 . . .
H1C H 0.4503 0.7577 0.7842 0.085 Uiso 1 calc . . 1 R . .
C2C C 0.4579(2) 0.7147(4) 0.7754(6) 0.097(5) Uani 1 d . . 1 . . .
H2C H 0.4829 0.7246 0.7696 0.116 Uiso 1 calc . . 1 R . .
C3C C 0.4319(2) 0.6786(4) 0.7779(6) 0.077(4) Uani 1 d . . 1 . . .
H3C H 0.4363 0.6593 0.7746 0.093 Uiso 1 calc . . 1 R . .
N1D N 0.31466(18) 0.59729(14) 1.0519(4) 0.0398(14) Uani 1 d . . 1 . . .
N2D N 0.28390(18) 0.59706(14) 1.0460(4) 0.0467(17) Uani 1 d . . 1 . . .
C1D C 0.3073(3) 0.5632(2) 1.0591(6) 0.065(3) Uani 1 d . . 1 . . .
H1D H 0.3246 0.5559 1.0649 0.078 Uiso 1 calc . . 1 R . .
C2D C 0.2721(3) 0.5411(2) 1.0571(6) 0.069(3) Uani 1 d . . 1 . . .
H2D H 0.2599 0.5158 1.0606 0.083 Uiso 1 calc . . 1 R . .
C3D C 0.2572(3) 0.5624(2) 1.0488(6) 0.066(3) Uani 1 d . . 1 . . .
H3D H 0.2324 0.5544 1.0456 0.080 Uiso 1 calc . . 1 R . .
C4 C 0.61275(15) 0.68131(14) 0.0650(4) 0.0245(11) Uani 1 d . . 1 . . .
C5 C 0.60641(14) 0.64552(13) 0.0993(4) 0.0210(10) Uani 1 d . . 1 . . .
C6 C 0.57558(14) 0.62339(13) 0.1550(4) 0.0210(10) Uani 1 d . . 1 . . .
H6 H 0.5594 0.6313 0.1727 0.025 Uiso 1 calc . . 1 R . .
C7 C 0.56850(14) 0.58957(14) 0.1846(4) 0.0209(10) Uani 1 d . . 1 . . .
C8 C 0.59174(14) 0.57780(14) 0.1554(4) 0.0226(11) Uani 1 d . . 1 . . .
H8 H 0.5867 0.5546 0.1752 0.027 Uiso 1 calc . . 1 R . .
C9 C 0.62236(15) 0.59945(15) 0.0977(5) 0.0254(11) Uani 1 d . . 1 . . .
C10 C 0.62973(15) 0.63374(14) 0.0718(4) 0.0233(11) Uani 1 d . . 1 . . .
H10 H 0.6510 0.6492 0.0349 0.028 Uiso 1 calc . . 1 R . .
C11 C 0.53535(14) 0.56633(14) 0.2461(5) 0.0244(11) Uani 1 d . . 1 . . .
C12 C 0.6467(2) 0.58616(19) 0.0624(6) 0.0429(17) Uani 1 d . . 1 . . .
H12A H 0.6515 0.5906 -0.0130 0.064 Uiso 1 calc . . 1 GR . .
H12B H 0.6354 0.5605 0.0759 0.064 Uiso 1 calc . . 1 GR . .
H12C H 0.6692 0.5986 0.1013 0.064 Uiso 1 calc . . 1 GR . .
C4A C 0.38122(19) 0.59919(18) 0.9213(5) 0.0345(14) Uani 1 d . . 1 . . .
C5A C 0.39443(19) 0.57312(18) 0.9202(5) 0.0325(14) Uani 1 d . . 1 . . .
C6A C 0.39733(16) 0.55919(16) 0.8251(4) 0.0273(12) Uani 1 d . . 1 . . .
H6A H 0.3913 0.5663 0.7613 0.033 Uiso 1 calc . . 1 R . .
C7A C 0.40912(16) 0.53474(15) 0.8238(4) 0.0261(11) Uani 1 d . . 1 . . .
C8A C 0.41758(17) 0.52405(16) 0.9175(5) 0.0302(13) Uani 1 d . . 1 . . .
H8A H 0.4256 0.5073 0.9156 0.036 Uiso 1 calc . . 1 R . .
C9A C 0.4144(2) 0.53747(19) 1.0141(5) 0.0372(15) Uani 1 d . . 1 . . .
C10A C 0.4030(2) 0.56237(19) 1.0140(5) 0.0384(16) Uani 1 d . . 1 . . .
H10A H 0.4011 0.5722 1.0787 0.046 Uiso 1 calc . . 1 R . .
C11A C 0.41287(16) 0.52015(15) 0.7198(5) 0.0262(11) Uani 1 d . . 1 . . .
C12A C 0.4230(3) 0.5250(3) 1.1160(6) 0.055(2) Uani 1 d . . 1 . . .
H12D H 0.4063 0.4995 1.1256 0.083 Uiso 1 calc . . 1 GR . .
H12E H 0.4207 0.5383 1.1752 0.083 Uiso 1 calc . . 1 GR . .
H12F H 0.4474 0.5293 1.1131 0.083 Uiso 1 calc . . 1 GR . .
O1SA O 0.4629(2) 0.5880(3) 0.3279(7) 0.092(3) Uani 1 d . . 1 . . .
H1SF H 0.4763 0.5803 0.3091 0.138 Uiso 1 calc . . 1 GR . .
C1SA C 0.4817(5) 0.6173(5) 0.3991(14) 0.145(7) Uani 1 d . . 1 . U .
H1SG H 0.5007 0.6376 0.3611 0.218 Uiso 1 calc . . 1 GR . .
H1SH H 0.4921 0.6102 0.4560 0.218 Uiso 1 calc . . 1 GR . .
H1SI H 0.4651 0.6242 0.4287 0.218 Uiso 1 calc . . 1 GR . .
O1SB O 0.5069(2) 0.66676(19) -0.2330(7) 0.088(2) Uani 1 d . . 1 . . .
H1SJ H 0.5192 0.6880 -0.2530 0.132 Uiso 1 calc . . 1 GR . .
C1SB C 0.4924(4) 0.6439(3) -0.3226(12) 0.099(4) Uani 1 d . . 1 . . .
H1SK H 0.5119 0.6450 -0.3647 0.149 Uiso 1 calc . . 1 GR . .
H1SL H 0.4788 0.6518 -0.3653 0.149 Uiso 1 calc . . 1 GR . .
H1SM H 0.4767 0.6194 -0.2991 0.149 Uiso 1 calc . . 1 GR . .
N1S N 0.52230(18) 0.65046(19) -0.0393(7) 0.0332(18) Uani 0.67 d . . 1 . . .
H1SA H 0.5220 0.6601 -0.1034 0.040 Uiso 0.67 calc . . 1 R . .
H1SB H 0.5451 0.6631 -0.0131 0.040 Uiso 0.67 calc . . 1 R . .
C1S C 0.5131(4) 0.6140(3) -0.0542(12) 0.066(4) Uani 0.67 d . . 1 . . .
H1SC H 0.5305 0.6130 -0.1013 0.099 Uiso 0.67 calc . . 1 GR . .
H1SD H 0.4893 0.6007 -0.0852 0.099 Uiso 0.67 calc . . 1 GR . .
H1SE H 0.5133 0.6035 0.0139 0.099 Uiso 0.67 calc . . 1 GR . .
C2S C 0.4980(3) 0.6544(4) 0.0326(15) 0.083(5) Uani 0.67 d . . 1 . . .
H2SA H 0.4758 0.6482 -0.0043 0.124 Uiso 0.67 calc . . 1 GR . .
H2SB H 0.5092 0.6791 0.0573 0.124 Uiso 0.67 calc . . 1 GR . .
H2SC H 0.4928 0.6384 0.0929 0.124 Uiso 0.67 calc . . 1 GR . .
O1W O 0.40947(18) 0.52714(19) 0.4148(5) 0.0628(16) Uani 1 d . . 1 . . .
H1WA H 0.3885 0.5082 0.4173 0.094 Uiso 1 d . . 1 G . .
H1WB H 0.4139 0.5347 0.4793 0.094 Uiso 1 d . . 1 G . .


_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 O1S 1.982(3) . ?
Cu1 O1 1.987(4) 14_455 ?
Cu1 N1 1.926(5) . ?
Cu1 N2B 1.947(5) . ?
Cu2 O1S 1.976(3) . ?
Cu2 O3 1.965(4) . ?
Cu2 N2 1.934(5) . ?
Cu2 N1A 1.946(5) . ?
Cu3 O1S 2.001(4) . ?
Cu3 O1A 1.969(4) . ?
Cu3 N2A 1.952(5) . ?
Cu3 N1B 1.933(4) . ?
Cu4 O2S 1.9337(13) . ?
Cu4 O4A 1.956(4) . ?
Cu4 N1C 1.925(6) 3_565 ?
Cu4 N2C 1.916(6) . ?
Cu5 O3S 1.9369(12) . ?
Cu5 O3A 1.970(5) . ?
Cu5 N1D 1.886(6) . ?
Cu5 N2D 1.974(7) 2_665 ?
O2S Cu4 1.9337(13) 3_565 ?
O2S Cu4 1.9337(13) 2_665 ?
O3S Cu5 1.9369(12) 2_665 ?
O3S Cu5 1.9369(12) 3_565 ?
O1 Cu1 1.987(4) 15 ?
O1 C4 1.272(7) . ?
O2 C4 1.254(7) . ?
O3 C11 1.275(7) . ?
O4 C11 1.242(7) . ?
O1A C11A 1.265(7) . ?
O2A C11A 1.252(7) . ?
O3A C4A 1.248(8) . ?
O4A C4A 1.223(8) . ?
N1 N2 1.364(6) . ?
N1 C1 1.340(7) . ?
N2 C3 1.349(7) . ?
C1 C2 1.386(9) . ?
C2 C3 1.371(9) . ?
N1A N2A 1.372(7) . ?
N1A C1A 1.351(7) . ?
N2A C3A 1.344(7) . ?
C1A C2A 1.377(9) . ?
C2A C3A 1.373(9) . ?
N1B N2B 1.363(6) . ?
N1B C1B 1.337(7) . ?
N2B C3B 1.345(7) . ?
C1B C2B 1.384(9) . ?
C2B C3B 1.374(9) . ?
N1C Cu4 1.925(6) 2_665 ?
N1C N2C 1.359(9) . ?
N1C C1C 1.342(8) . ?
N2C C3C 1.349(9) . ?
C1C C2C 1.352(17) . ?
C2C C3C 1.397(18) . ?
N1D N2D 1.330(9) . ?
N1D C1D 1.351(9) . ?
N2D Cu5 1.974(7) 3_565 ?
N2D C3D 1.364(9) . ?
C1D C2D 1.336(15) . ?
C2D C3D 1.370(15) . ?
C4 C5 1.499(7) . ?
C5 C6 1.388(7) . ?
C5 C10 1.386(8) . ?
C6 C7 1.391(7) . ?
C7 C8 1.388(7) . ?
C7 C11 1.498(7) . ?
C8 C9 1.392(8) . ?
C9 C10 1.394(7) . ?
C9 C12 1.503(8) . ?
C4A C5A 1.501(8) . ?
C5A C6A 1.386(8) . ?
C5A C10A 1.398(8) . ?
C6A C7A 1.388(7) . ?
C7A C8A 1.392(8) . ?
C7A C11A 1.511(8) . ?
C8A C9A 1.396(9) . ?
C9A C10A 1.394(8) . ?
C9A C12A 1.520(9) . ?
O1SA C1SA 1.438(15) . ?
O1SB C1SB 1.432(14) . ?
N1S C1S 1.436(13) . ?
N1S C2S 1.466(15) . ?

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
O1S Cu1 O1 169.25(15) . 14_455 ?
N1 Cu1 O1S 89.86(17) . . ?
N1 Cu1 O1 92.39(18) . 14_455 ?
N1 Cu1 N2B 173.2(2) . . ?
N2B Cu1 O1S 89.42(17) . . ?
N2B Cu1 O1 89.56(18) . 14_455 ?
O3 Cu2 O1S 178.57(15) . . ?
N2 Cu2 O1S 89.71(17) . . ?
N2 Cu2 O3 91.14(18) . . ?
N2 Cu2 N1A 177.9(2) . . ?
N1A Cu2 O1S 88.51(17) . . ?
N1A Cu2 O3 90.66(18) . . ?
O1A Cu3 O1S 165.29(15) . . ?
N2A Cu3 O1S 87.99(17) . . ?
N2A Cu3 O1A 90.89(18) . . ?
N1B Cu3 O1S 88.29(17) . . ?
N1B Cu3 O1A 93.30(18) . . ?
N1B Cu3 N2A 175.59(19) . . ?
O2S Cu4 O4A 175.0(2) . . ?
N1C Cu4 O2S 89.06(19) 3_565 . ?
N1C Cu4 O4A 90.3(3) 3_565 . ?
N2C Cu4 O2S 89.33(19) . . ?
N2C Cu4 O4A 91.8(3) . . ?
N2C Cu4 N1C 173.6(2) . 3_565 ?
O3S Cu5 O3A 175.6(2) . . ?
O3S Cu5 N2D 87.40(19) . 2_665 ?
O3A Cu5 N2D 91.3(3) . 2_665 ?
N1D Cu5 O3S 89.96(19) . . ?
N1D Cu5 O3A 91.7(3) . . ?
N1D Cu5 N2D 174.2(2) . 2_665 ?
Cu1 O1S Cu3 116.37(17) . . ?
Cu2 O1S Cu1 114.73(17) . . ?
Cu2 O1S Cu3 117.43(17) . . ?
Cu4 O2S Cu4 116.46(10) 3_565 2_665 ?
Cu4 O2S Cu4 116.46(11) 2_665 . ?
Cu4 O2S Cu4 116.46(10) 3_565 . ?
Cu5 O3S Cu5 117.24(10) 3_565 . ?
Cu5 O3S Cu5 117.24(10) 2_665 . ?
Cu5 O3S Cu5 117.24(10) 3_565 2_665 ?
C4 O1 Cu1 102.0(3) . 15 ?
C11 O3 Cu2 108.1(3) . . ?
C11A O1A Cu3 110.9(4) . . ?
C4A O3A Cu5 126.5(5) . . ?
C4A O4A Cu4 133.0(4) . . ?
N2 N1 Cu1 120.3(3) . . ?
C1 N1 Cu1 131.0(4) . . ?
C1 N1 N2 108.1(5) . . ?
N1 N2 Cu2 121.0(3) . . ?
C3 N2 Cu2 131.3(4) . . ?
C3 N2 N1 107.5(5) . . ?
N1 C1 C2 109.4(5) . . ?
C3 C2 C1 105.1(5) . . ?
N2 C3 C2 109.8(6) . . ?
N2A N1A Cu2 121.6(3) . . ?
C1A N1A Cu2 130.8(4) . . ?
C1A N1A N2A 107.2(5) . . ?
N1A N2A Cu3 121.1(3) . . ?
C3A N2A Cu3 131.2(4) . . ?
C3A N2A N1A 107.6(5) . . ?
N1A C1A C2A 110.0(5) . . ?
C3A C2A C1A 104.8(5) . . ?
N2A C3A C2A 110.3(6) . . ?
N2B N1B Cu3 120.4(3) . . ?
C1B N1B Cu3 130.7(4) . . ?
C1B N1B N2B 107.9(5) . . ?
N1B N2B Cu1 120.3(3) . . ?
C3B N2B Cu1 130.8(4) . . ?
C3B N2B N1B 107.6(5) . . ?
N1B C1B C2B 110.0(5) . . ?
C3B C2B C1B 104.4(5) . . ?
N2B C3B C2B 110.1(5) . . ?
N2C N1C Cu4 120.4(4) . 2_665 ?
C1C N1C Cu4 131.5(7) . 2_665 ?
C1C N1C N2C 108.1(7) . . ?
N1C N2C Cu4 119.9(4) . . ?
C3C N2C Cu4 132.5(8) . . ?
C3C N2C N1C 107.6(8) . . ?
N1C C1C C2C 110.3(10) . . ?
C1C C2C C3C 105.3(7) . . ?
N2C C3C C2C 108.8(10) . . ?
N2D N1D Cu5 120.2(4) . . ?
N2D N1D C1D 108.0(7) . . ?
C1D N1D Cu5 131.8(7) . . ?
N1D N2D Cu5 121.2(4) . 3_565 ?
N1D N2D C3D 107.6(8) . . ?
C3D N2D Cu5 131.1(7) . 3_565 ?
C2D C1D N1D 110.0(10) . . ?
C1D C2D C3D 105.9(8) . . ?
N2D C3D C2D 108.5(10) . . ?
O1 C4 C5 117.3(5) . . ?
O2 C4 O1 122.8(5) . . ?
O2 C4 C5 119.8(5) . . ?
C6 C5 C4 118.6(5) . . ?
C10 C5 C4 121.2(5) . . ?
C10 C5 C6 120.1(5) . . ?
C5 C6 C7 119.7(5) . . ?
C6 C7 C11 118.8(5) . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 C11 121.4(5) . . ?
C7 C8 C9 121.1(5) . . ?
C8 C9 C10 118.4(5) . . ?
C8 C9 C12 121.0(5) . . ?
C10 C9 C12 120.5(5) . . ?
C5 C10 C9 120.8(5) . . ?
O3 C11 C7 116.8(5) . . ?
O4 C11 O3 123.9(5) . . ?
O4 C11 C7 119.3(5) . . ?
O3A C4A C5A 118.0(5) . . ?
O4A C4A O3A 125.2(6) . . ?
O4A C4A C5A 116.6(5) . . ?
C6A C5A C4A 119.2(5) . . ?
C6A C5A C10A 120.2(5) . . ?
C10A C5A C4A 120.6(5) . . ?
C5A C6A C7A 119.4(5) . . ?
C6A C7A C8A 120.2(5) . . ?
C6A C7A C11A 119.2(5) . . ?
C8A C7A C11A 120.6(5) . . ?
C7A C8A C9A 121.2(5) . . ?
C8A C9A C12A 120.7(6) . . ?
C10A C9A C8A 117.9(6) . . ?
C10A C9A C12A 121.3(6) . . ?
C9A C10A C5A 121.1(6) . . ?
O1A C11A C7A 116.1(5) . . ?
O2A C11A O1A 124.5(5) . . ?
O2A C11A C7A 119.4(5) . . ?
C1S N1S C2S 112.9(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
