# Electronic Supplementary Material (ESI) for ChemComm.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1875301'
loop_
_audit_author_name
_audit_author_address
'Quan-Quan Li'
;Northwest University
China
;
_audit_update_record             
;
2018-10-25 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;
_audit_creation_date             2016-11-16
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H41 Cu4 N19 Na2 O11'
_chemical_formula_sum            'C38 H41 Cu4 N19 Na2 O11'
_chemical_formula_weight         1240.04
_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'
Na Na 0.0362 0.0249 '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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.150(3)
_cell_length_b                   17.374(2)
_cell_length_c                   26.768(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9836(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4020
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.52
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.801
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5024
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            50919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.110
_diffrn_reflns_theta_min         2.149
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5217
_reflns_number_total             9739
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         9739
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.004
_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)+(0.0418P)²+6.6044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1235
_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. Restrained distances
 N6-N7
 1.1 with sigma of 0.001
 N6-N5
 1.1 with sigma of 0.001
 N5-N7
 2.2 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cu3, N5, N6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N7, N7A, N6, N5A, N5, Cu3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N7A, N7, N6, N5, N5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N7A)=Sof(N5A)=1-FVAR(1)
 Sof(N5)=Sof(N7)=FVAR(1)
6.a Riding coordinates:
 O9(H9A,H9B)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9C,H9D), C10(H10A,H10B), C27(H27A,H27B), C28(H28A,H28B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C13(H13), C14(H14), C15(H15),
 C21(H21), C22(H22), C23(H23), C26(H26), C29(H29), C31(H31), C32(H32), C33(H33)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C36(H36A,H36B,
 H36C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.54162(3) 0.88052(3) 0.23703(2) 0.04514(16) Uani 1 1 d . . . . .
Cu2 Cu 0.82434(3) 0.83394(3) 0.21138(2) 0.04566(17) Uani 1 1 d . . . . .
Cu3 Cu 0.82596(3) 1.12903(4) 0.49214(3) 0.0677(2) Uani 1 1 d . U . . .
Cu4 Cu 0.95739(3) 1.04830(4) 0.46481(2) 0.0597(2) Uani 1 1 d . . . . .
Na1 Na 0.60208(9) 0.83278(11) 0.34644(7) 0.0541(5) Uani 1 1 d . . . . .
Na2 Na 0.76500(9) 0.87655(12) 0.32374(7) 0.0586(5) Uani 1 1 d . . . . .
O1 O 0.52608(17) 0.9160(2) 0.39988(12) 0.0644(10) Uani 1 1 d . . . . .
O2 O 0.52480(14) 0.90163(18) 0.30503(11) 0.0518(9) Uani 1 1 d . . . . .
O3 O 0.60936(15) 0.82070(18) 0.26097(11) 0.0496(8) Uani 1 1 d . . . . .
O4 O 0.69357(16) 0.74295(19) 0.31023(12) 0.0588(9) Uani 1 1 d . . . . .
O5 O 0.68709(15) 0.9868(2) 0.28921(14) 0.0632(10) Uani 1 1 d . . . . .
O6 O 0.76362(14) 0.90292(18) 0.23798(11) 0.0496(8) Uani 1 1 d . . . . .
O7 O 0.84994(15) 0.7909(2) 0.37405(12) 0.0598(9) Uani 1 1 d . . . . .
O8 O 0.84511(14) 0.81115(18) 0.27881(11) 0.0494(8) Uani 1 1 d . . . . .
O9 O 0.69061(15) 0.8763(2) 0.39070(12) 0.0690(10) Uani 1 1 d . . . . .
H9A H 0.6868 0.8388 0.4130 0.104 Uiso 1 1 d R . . . .
H9B H 0.6933 0.9195 0.4056 0.104 Uiso 1 1 d R . . . .
O10 O 0.79922(19) 1.2190(3) 0.53239(15) 0.0851(13) Uani 1 1 d . . . . .
O11 O 0.81099(19) 1.2653(2) 0.45751(15) 0.0865(13) Uani 1 1 d . . . . .
N1 N 0.47130(19) 0.9407(2) 0.21338(15) 0.0501(10) Uani 1 1 d . . . . .
N2 N 0.55872(19) 0.8608(2) 0.16822(14) 0.0478(10) Uani 1 1 d . . . . .
N3 N 0.8021(2) 0.8520(2) 0.14303(15) 0.0548(11) Uani 1 1 d . . . . .
N4 N 0.89149(19) 0.7713(2) 0.18404(15) 0.0487(10) Uani 1 1 d . . . . .
N5 N 0.7586(6) 1.0523(19) 0.4617(15) 0.123(8) Uani 0.159(8) 1 d D U P A 1
N6 N 0.7089(3) 1.0640(4) 0.4712(2) 0.0950(19) Uani 1 1 d D U . . .
N7 N 0.6613(6) 1.0833(17) 0.4825(12) 0.105(12) Uani 0.159(8) 1 d D U P A 1
N8 N 0.8635(2) 1.0468(3) 0.44787(17) 0.0673(13) Uani 1 1 d . . . . .
N9 N 0.8382(2) 1.0147(3) 0.41353(19) 0.0588(12) Uani 1 1 d . . . . .
N10 N 0.8148(2) 0.9854(3) 0.3802(2) 0.0853(16) Uani 1 1 d . . . . .
N11 N 0.9841(2) 1.1056(3) 0.40606(18) 0.0765(15) Uani 1 1 d . . . . .
N12 N 0.9585(2) 1.1612(3) 0.39245(17) 0.0634(12) Uani 1 1 d . . . . .
N13 N 0.9368(3) 1.2162(4) 0.3776(3) 0.124(3) Uani 1 1 d . . . . .
N14 N 1.0448(2) 1.0460(3) 0.4931(2) 0.0820(16) Uani 1 1 d . . . . .
N15 N 1.0881(2) 1.0818(3) 0.47679(18) 0.0655(13) Uani 1 1 d . . . . .
N16 N 1.1279(3) 1.1186(4) 0.4623(2) 0.0967(19) Uani 1 1 d . . . . .
N17 N 0.9140(2) 1.1417(3) 0.51251(17) 0.0686(13) Uani 1 1 d . . . . .
N18 N 0.9373(2) 1.2035(4) 0.52164(17) 0.0724(14) Uani 1 1 d . . . . .
N19 N 0.9602(3) 1.2602(4) 0.5323(2) 0.122(2) Uani 1 1 d . . . . .
C1 C 0.5292(3) 0.9198(4) 0.4528(2) 0.102(2) Uani 1 1 d . . . . .
H1A H 0.5358 0.9721 0.4630 0.153 Uiso 1 1 calc GR . . . .
H1B H 0.5635 0.8885 0.4644 0.153 Uiso 1 1 calc GR . . . .
H1C H 0.4902 0.9012 0.4667 0.153 Uiso 1 1 calc GR . . . .
C2 C 0.4784(2) 0.9547(3) 0.3756(2) 0.0553(13) Uani 1 1 d . . . . .
C3 C 0.4319(3) 0.9982(3) 0.3979(2) 0.0667(15) Uani 1 1 d . . . . .
H3 H 0.4316 1.0044 0.4325 0.080 Uiso 1 1 calc R . . . .
C4 C 0.3858(3) 1.0328(3) 0.3691(3) 0.0718(17) Uani 1 1 d . . . . .
H4 H 0.3542 1.0615 0.3844 0.086 Uiso 1 1 calc R . . . .
C5 C 0.3861(2) 1.0253(3) 0.3185(2) 0.0657(15) Uani 1 1 d . . . . .
H5 H 0.3549 1.0494 0.2997 0.079 Uiso 1 1 calc R . . . .
C6 C 0.4331(2) 0.9816(3) 0.29424(19) 0.0479(12) Uani 1 1 d . . . . .
C7 C 0.4798(2) 0.9446(3) 0.32347(19) 0.0491(13) Uani 1 1 d . . . . .
C8 C 0.4312(2) 0.9767(3) 0.2409(2) 0.0550(13) Uani 1 1 d . . . . .
H8 H 0.3982 1.0018 0.2248 0.066 Uiso 1 1 calc R . . . .
C9 C 0.4628(3) 0.9365(3) 0.1590(2) 0.0726(17) Uani 1 1 d . . . . .
H9C H 0.4267 0.9041 0.1516 0.087 Uiso 1 1 calc R . . . .
H9D H 0.4540 0.9876 0.1462 0.087 Uiso 1 1 calc R . . . .
C10 C 0.5186(2) 0.9057(3) 0.1340(2) 0.0667(16) Uani 1 1 d . . . . .
H10A H 0.5431 0.9478 0.1202 0.080 Uiso 1 1 calc R . . . .
H10B H 0.5053 0.8730 0.1065 0.080 Uiso 1 1 calc R . . . .
C11 C 0.6010(3) 0.8151(3) 0.15171(19) 0.0563(14) Uani 1 1 d . . . . .
H11 H 0.6044 0.8102 0.1172 0.068 Uiso 1 1 calc R . . . .
C12 C 0.6440(2) 0.7704(3) 0.18165(17) 0.0456(12) Uani 1 1 d . . . . .
C13 C 0.6867(2) 0.7207(3) 0.15694(19) 0.0586(14) Uani 1 1 d . . . . .
H13 H 0.6859 0.7180 0.1222 0.070 Uiso 1 1 calc R . . . .
C14 C 0.7292(3) 0.6766(3) 0.1824(2) 0.0613(15) Uani 1 1 d . . . . .
H14 H 0.7562 0.6432 0.1656 0.074 Uiso 1 1 calc R . . . .
C15 C 0.7314(2) 0.6827(3) 0.2339(2) 0.0535(13) Uani 1 1 d . . . . .
H15 H 0.7602 0.6528 0.2516 0.064 Uiso 1 1 calc R . . . .
C16 C 0.6923(2) 0.7314(3) 0.25951(18) 0.0448(12) Uani 1 1 d . . . . .
C17 C 0.6463(2) 0.7759(3) 0.23360(18) 0.0453(12) Uani 1 1 d . . . . .
C18 C 0.7198(3) 0.6826(3) 0.34028(19) 0.0716(17) Uani 1 1 d . . . . .
H18A H 0.7025 0.6341 0.3300 0.107 Uiso 1 1 calc GR . . . .
H18B H 0.7096 0.6916 0.3747 0.107 Uiso 1 1 calc GR . . . .
H18C H 0.7649 0.6818 0.3363 0.107 Uiso 1 1 calc GR . . . .
C19 C 0.6472(3) 1.0347(3) 0.3192(2) 0.0746(17) Uani 1 1 d . . . . .
H19A H 0.6531 1.0876 0.3098 0.112 Uiso 1 1 calc GR . . . .
H19B H 0.6580 1.0283 0.3538 0.112 Uiso 1 1 calc GR . . . .
H19C H 0.6038 1.0204 0.3141 0.112 Uiso 1 1 calc GR . . . .
C20 C 0.6815(2) 0.9924(3) 0.2384(2) 0.0548(13) Uani 1 1 d . . . . .
C21 C 0.6374(2) 1.0388(3) 0.2134(3) 0.0668(16) Uani 1 1 d . . . . .
H21 H 0.6081 1.0678 0.2311 0.080 Uiso 1 1 calc R . . . .
C22 C 0.6385(3) 1.0406(3) 0.1614(3) 0.0765(18) Uani 1 1 d . . . . .
H22 H 0.6107 1.0729 0.1445 0.092 Uiso 1 1 calc R . . . .
C23 C 0.6787(3) 0.9969(3) 0.1351(2) 0.0688(16) Uani 1 1 d . . . . .
H23 H 0.6777 0.9989 0.1004 0.083 Uiso 1 1 calc R . . . .
C24 C 0.7225(2) 0.9481(3) 0.1589(2) 0.0526(13) Uani 1 1 d . . . . .
C25 C 0.7243(2) 0.9454(3) 0.21138(19) 0.0479(12) Uani 1 1 d . . . . .
C26 C 0.7616(3) 0.9007(3) 0.1276(2) 0.0620(15) Uani 1 1 d . . . . .
H26 H 0.7569 0.9061 0.0933 0.074 Uiso 1 1 calc R . . . .
C27 C 0.8358(3) 0.8007(4) 0.1080(2) 0.0706(16) Uani 1 1 d . . . . .
H27A H 0.8096 0.7563 0.1006 0.085 Uiso 1 1 calc R . . . .
H27B H 0.8437 0.8278 0.0769 0.085 Uiso 1 1 calc R . . . .
C28 C 0.8962(3) 0.7750(3) 0.1296(2) 0.0705(16) Uani 1 1 d . . . . .
H28A H 0.9069 0.7246 0.1165 0.085 Uiso 1 1 calc R . . . .
H28B H 0.9295 0.8106 0.1202 0.085 Uiso 1 1 calc R . . . .
C29 C 0.9328(2) 0.7350(3) 0.2097(2) 0.0568(14) Uani 1 1 d . . . . .
H29 H 0.9650 0.7107 0.1921 0.068 Uiso 1 1 calc R . . . .
C30 C 0.9340(2) 0.7281(3) 0.26298(19) 0.0469(12) Uani 1 1 d . . . . .
C31 C 0.9813(2) 0.6806(3) 0.2844(2) 0.0620(15) Uani 1 1 d . . . . .
H31 H 1.0107 0.6565 0.2638 0.074 Uiso 1 1 calc R . . . .
C32 C 0.9844(3) 0.6698(3) 0.3342(3) 0.0701(17) Uani 1 1 d . . . . .
H32 H 1.0161 0.6389 0.3476 0.084 Uiso 1 1 calc R . . . .
C33 C 0.9411(3) 0.7043(3) 0.3657(2) 0.0622(15) Uani 1 1 d . . . . .
H33 H 0.9433 0.6959 0.4000 0.075 Uiso 1 1 calc R . . . .
C34 C 0.8943(2) 0.7512(3) 0.34622(19) 0.0496(12) Uani 1 1 d . . . . .
C35 C 0.8901(2) 0.7650(3) 0.29429(18) 0.0429(11) Uani 1 1 d . . . . .
C36 C 0.8531(3) 0.7844(4) 0.4271(2) 0.097(2) Uani 1 1 d . . . . .
H36A H 0.8465 0.7318 0.4367 0.146 Uiso 1 1 calc GR . . . .
H36B H 0.8209 0.8161 0.4419 0.146 Uiso 1 1 calc GR . . . .
H36C H 0.8939 0.8011 0.4385 0.146 Uiso 1 1 calc GR . . . .
C37 C 0.7993(3) 1.2748(4) 0.5026(2) 0.0685(17) Uani 1 1 d . . . . .
C38 C 0.7862(3) 1.3536(4) 0.5233(2) 0.092(2) Uani 1 1 d . . . . .
H38A H 0.8251 1.3766 0.5341 0.138 Uiso 1 1 calc GR . . . .
H38B H 0.7578 1.3494 0.5512 0.138 Uiso 1 1 calc GR . . . .
H38C H 0.7673 1.3850 0.4979 0.138 Uiso 1 1 calc GR . . . .
N7A N 0.6776(4) 1.0200(5) 0.4497(3) 0.139(4) Uani 0.841(8) 1 d . U P A 2
N5A N 0.7416(4) 1.0980(6) 0.4914(4) 0.161(5) Uani 0.841(8) 1 d . U P A 2


_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 Na1 3.3014(19) . ?
Cu1 O2 1.890(3) . ?
Cu1 O3 1.882(3) . ?
Cu1 N1 1.925(4) . ?
Cu1 N2 1.908(4) . ?
Cu2 Na2 3.3419(19) . ?
Cu2 O6 1.895(3) . ?
Cu2 O8 1.899(3) . ?
Cu2 N3 1.915(4) . ?
Cu2 N4 1.933(4) . ?
Cu3 O10 1.981(4) . ?
Cu3 N5 2.11(3) . ?
Cu3 N8 2.019(5) . ?
Cu3 N17 1.952(5) . ?
Cu3 N5A 1.863(7) . ?
Cu4 N8 2.037(4) . ?
Cu4 N11 1.945(5) . ?
Cu4 N14 1.997(4) . ?
Cu4 N14 1.988(5) 5_776 ?
Cu4 N17 2.260(5) . ?
Na1 Na2 3.581(3) . ?
Na1 O1 2.593(4) . ?
Na1 O2 2.309(3) . ?
Na1 O3 2.303(3) . ?
Na1 O4 2.668(4) . ?
Na1 O9 2.341(4) . ?
Na1 H9A 2.5284 . ?
Na1 N13 2.340(6) 8_755 ?
Na2 O4 2.793(4) . ?
Na2 O5 2.691(4) . ?
Na2 O6 2.341(3) . ?
Na2 O7 2.693(4) . ?
Na2 O8 2.368(3) . ?
Na2 O9 2.385(4) . ?
Na2 N10 2.640(5) . ?
O1 C1 1.419(6) . ?
O1 C2 1.375(6) . ?
O2 C7 1.306(5) . ?
O3 C17 1.324(5) . ?
O4 C16 1.373(5) . ?
O4 C18 1.433(5) . ?
O5 C19 1.431(6) . ?
O5 C20 1.368(6) . ?
O6 C25 1.320(5) . ?
O7 C34 1.382(6) . ?
O7 C36 1.426(6) . ?
O8 C35 1.311(5) . ?
O9 H9A 0.8875 . ?
O9 H9B 0.8514 . ?
O10 C37 1.256(7) . ?
O11 C37 1.243(6) . ?
N1 C8 1.286(6) . ?
N1 C9 1.468(6) . ?
N2 C10 1.473(6) . ?
N2 C11 1.276(6) . ?
N3 C26 1.273(6) . ?
N3 C27 1.477(6) . ?
N4 C28 1.463(6) . ?
N4 C29 1.278(6) . ?
N5 N6 1.1015(10) . ?
N6 N7 1.1020(10) . ?
N6 N7A 1.163(8) . ?
N6 N5A 1.060(8) . ?
N8 N9 1.201(6) . ?
N9 N10 1.141(6) . ?
N11 N12 1.166(6) . ?
N12 N13 1.132(6) . ?
N13 Na1 2.340(6) 8_765 ?
N14 Cu4 1.988(5) 5_776 ?
N14 N15 1.191(6) . ?
N15 N16 1.126(6) . ?
N17 N18 1.206(7) . ?
N18 N19 1.134(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.377(7) . ?
C2 C7 1.407(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.360(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.409(7) . ?
C6 C7 1.415(7) . ?
C6 C8 1.430(7) . ?
C8 H8 0.9300 . ?
C9 H9C 0.9700 . ?
C9 H9D 0.9700 . ?
C9 C10 1.459(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.438(7) . ?
C12 C13 1.415(6) . ?
C12 C17 1.395(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.363(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(6) . ?
C16 C17 1.423(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.402(7) . ?
C20 C25 1.418(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.338(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.407(7) . ?
C24 C25 1.407(6) . ?
C24 C26 1.436(7) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.471(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29 0.9300 . ?
C29 C30 1.431(7) . ?
C30 C31 1.418(7) . ?
C30 C35 1.407(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.348(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(7) . ?
C34 C35 1.413(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.502(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

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
O2 Cu1 Na1 42.91(10) . . ?
O2 Cu1 N1 93.79(16) . . ?
O2 Cu1 N2 179.17(16) . . ?
O3 Cu1 Na1 42.66(9) . . ?
O3 Cu1 O2 85.56(13) . . ?
O3 Cu1 N1 178.94(16) . . ?
O3 Cu1 N2 94.88(15) . . ?
N1 Cu1 Na1 136.68(13) . . ?
N2 Cu1 Na1 137.53(13) . . ?
N2 Cu1 N1 85.79(18) . . ?
O6 Cu2 Na2 42.90(10) . . ?
O6 Cu2 O8 86.08(13) . . ?
O6 Cu2 N3 95.10(16) . . ?
O6 Cu2 N4 174.85(15) . . ?
O8 Cu2 Na2 43.77(9) . . ?
O8 Cu2 N3 177.29(16) . . ?
O8 Cu2 N4 94.15(15) . . ?
N3 Cu2 Na2 136.99(14) . . ?
N3 Cu2 N4 84.89(18) . . ?
N4 Cu2 Na2 137.84(13) . . ?
O10 Cu3 N5 121.0(4) . . ?
O10 Cu3 N8 171.85(19) . . ?
N8 Cu3 N5 66.0(4) . . ?
N17 Cu3 O10 91.8(2) . . ?
N17 Cu3 N5 145.2(6) . . ?
N17 Cu3 N8 82.5(2) . . ?
N5A Cu3 O10 87.8(3) . . ?
N5A Cu3 N8 99.5(3) . . ?
N5A Cu3 N17 161.5(4) . . ?
N8 Cu4 N17 74.84(18) . . ?
N11 Cu4 N8 96.3(2) . . ?
N11 Cu4 N14 92.8(2) . . ?
N11 Cu4 N14 152.4(2) . 5_776 ?
N11 Cu4 N17 101.96(19) . . ?
N14 Cu4 N8 170.4(2) . . ?
N14 Cu4 N8 95.36(19) 5_776 . ?
N14 Cu4 N14 77.9(2) 5_776 . ?
N14 Cu4 N17 100.1(2) . . ?
N14 Cu4 N17 105.2(2) 5_776 . ?
Cu1 Na1 Na2 99.72(6) . . ?
Cu1 Na1 H9A 152.7 . . ?
Na2 Na1 H9A 55.2 . . ?
O1 Na1 Cu1 96.27(9) . . ?
O1 Na1 Na2 124.87(11) . . ?
O1 Na1 O4 167.51(13) . . ?
O1 Na1 H9A 91.6 . . ?
O2 Na1 Cu1 33.88(8) . . ?
O2 Na1 Na2 119.32(11) . . ?
O2 Na1 O1 62.42(12) . . ?
O2 Na1 O4 129.94(13) . . ?
O2 Na1 O9 129.91(15) . . ?
O2 Na1 H9A 144.9 . . ?
O2 Na1 N13 111.80(17) . 8_755 ?
O3 Na1 Cu1 33.64(8) . . ?
O3 Na1 Na2 77.66(10) . . ?
O3 Na1 O1 129.83(13) . . ?
O3 Na1 O2 67.51(11) . . ?
O3 Na1 O4 62.43(11) . . ?
O3 Na1 O9 118.60(14) . . ?
O3 Na1 H9A 131.0 . . ?
O3 Na1 N13 107.4(2) . 8_755 ?
O4 Na1 Cu1 96.06(9) . . ?
O4 Na1 Na2 50.55(9) . . ?
O4 Na1 H9A 76.5 . . ?
O9 Na1 Cu1 132.64(11) . . ?
O9 Na1 Na2 41.20(9) . . ?
O9 Na1 O1 92.08(13) . . ?
O9 Na1 O4 78.05(12) . . ?
O9 Na1 H9A 20.5 . . ?
N13 Na1 Cu1 113.46(17) 8_755 . ?
N13 Na1 Na2 125.61(17) 8_755 . ?
N13 Na1 O1 93.9(2) 8_755 . ?
N13 Na1 O4 83.0(2) 8_755 . ?
N13 Na1 O9 112.33(18) 8_755 . ?
N13 Na1 H9A 91.9 8_755 . ?
Cu2 Na2 Na1 117.84(6) . . ?
O4 Na2 Cu2 84.40(8) . . ?
O4 Na2 Na1 47.54(8) . . ?
O5 Na2 Cu2 94.50(9) . . ?
O5 Na2 Na1 67.68(9) . . ?
O5 Na2 O4 102.48(11) . . ?
O5 Na2 O7 166.79(13) . . ?
O6 Na2 Cu2 33.44(8) . . ?
O6 Na2 Na1 101.30(10) . . ?
O6 Na2 O4 91.66(12) . . ?
O6 Na2 O5 61.06(11) . . ?
O6 Na2 O7 127.35(13) . . ?
O6 Na2 O8 66.72(11) . . ?
O6 Na2 O9 136.80(14) . . ?
O6 Na2 N10 115.24(17) . . ?
O7 Na2 Cu2 94.42(9) . . ?
O7 Na2 Na1 116.08(10) . . ?
O7 Na2 O4 88.07(12) . . ?
O8 Na2 Cu2 33.69(8) . . ?
O8 Na2 Na1 132.28(11) . . ?
O8 Na2 O4 85.55(12) . . ?
O8 Na2 O5 127.25(13) . . ?
O8 Na2 O7 60.77(11) . . ?
O8 Na2 O9 148.54(15) . . ?
O8 Na2 N10 110.43(14) . . ?
O9 Na2 Cu2 157.48(11) . . ?
O9 Na2 Na1 40.30(9) . . ?
O9 Na2 O4 74.89(12) . . ?
O9 Na2 O5 81.68(13) . . ?
O9 Na2 O7 93.64(13) . . ?
O9 Na2 N10 80.43(15) . . ?
N10 Na2 Cu2 121.62(13) . . ?
N10 Na2 Na1 116.02(12) . . ?
N10 Na2 O4 152.26(16) . . ?
N10 Na2 O5 86.05(15) . . ?
N10 Na2 O7 80.98(15) . . ?
C1 O1 Na1 123.2(3) . . ?
C2 O1 Na1 117.8(3) . . ?
C2 O1 C1 118.9(4) . . ?
Cu1 O2 Na1 103.21(14) . . ?
C7 O2 Cu1 127.7(3) . . ?
C7 O2 Na1 129.1(3) . . ?
Cu1 O3 Na1 103.70(14) . . ?
C17 O3 Cu1 125.8(3) . . ?
C17 O3 Na1 130.0(3) . . ?
Na1 O4 Na2 81.90(11) . . ?
C16 O4 Na1 115.5(3) . . ?
C16 O4 Na2 105.1(3) . . ?
C16 O4 C18 117.1(4) . . ?
C18 O4 Na1 120.3(3) . . ?
C18 O4 Na2 109.0(3) . . ?
C19 O5 Na2 125.6(3) . . ?
C20 O5 Na2 116.4(3) . . ?
C20 O5 C19 117.7(4) . . ?
Cu2 O6 Na2 103.66(14) . . ?
C25 O6 Cu2 125.3(3) . . ?
C25 O6 Na2 130.3(3) . . ?
C34 O7 Na2 117.3(3) . . ?
C34 O7 C36 117.8(4) . . ?
C36 O7 Na2 124.9(3) . . ?
Cu2 O8 Na2 102.54(13) . . ?
C35 O8 Cu2 126.6(3) . . ?
C35 O8 Na2 130.7(3) . . ?
Na1 O9 Na2 98.50(14) . . ?
Na1 O9 H9A 91.7 . . ?
Na1 O9 H9B 125.1 . . ?
Na2 O9 H9A 124.5 . . ?
Na2 O9 H9B 107.9 . . ?
H9A O9 H9B 109.7 . . ?
C37 O10 Cu3 105.3(4) . . ?
C8 N1 Cu1 125.8(4) . . ?
C8 N1 C9 120.8(4) . . ?
C9 N1 Cu1 113.2(3) . . ?
C10 N2 Cu1 113.4(3) . . ?
C11 N2 Cu1 125.4(3) . . ?
C11 N2 C10 121.2(4) . . ?
C26 N3 Cu2 125.7(4) . . ?
C26 N3 C27 121.3(5) . . ?
C27 N3 Cu2 112.9(3) . . ?
C28 N4 Cu2 113.7(3) . . ?
C29 N4 Cu2 125.2(4) . . ?
C29 N4 C28 120.8(5) . . ?
N6 N5 Cu3 116(2) . . ?
N5 N6 N7 172.2(13) . . ?
N5A N6 N7A 172.5(10) . . ?
Cu3 N8 Cu4 104.1(2) . . ?
N9 N8 Cu3 127.1(4) . . ?
N9 N8 Cu4 127.6(4) . . ?
N10 N9 N8 178.6(6) . . ?
N9 N10 Na2 160.3(5) . . ?
N12 N11 Cu4 122.8(4) . . ?
N13 N12 N11 176.0(6) . . ?
N12 N13 Na1 176.6(5) . 8_765 ?
Cu4 N14 Cu4 102.1(2) 5_776 . ?
N15 N14 Cu4 124.2(4) . . ?
N15 N14 Cu4 131.0(4) . 5_776 ?
N16 N15 N14 176.9(7) . . ?
Cu3 N17 Cu4 98.6(2) . . ?
N18 N17 Cu3 123.2(4) . . ?
N18 N17 Cu4 125.9(4) . . ?
N19 N18 N17 176.8(7) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.9(5) . . ?
O1 C2 C7 113.1(5) . . ?
C3 C2 C7 121.0(5) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(5) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 118.8(5) . . ?
C5 C6 C8 118.2(5) . . ?
C7 C6 C8 123.0(4) . . ?
O2 C7 C2 117.5(5) . . ?
O2 C7 C6 124.0(5) . . ?
C2 C7 C6 118.5(5) . . ?
N1 C8 C6 125.6(5) . . ?
N1 C8 H8 117.2 . . ?
C6 C8 H8 117.2 . . ?
N1 C9 H9C 109.2 . . ?
N1 C9 H9D 109.2 . . ?
H9C C9 H9D 107.9 . . ?
C10 C9 N1 112.1(4) . . ?
C10 C9 H9C 109.2 . . ?
C10 C9 H9D 109.2 . . ?
N2 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
C9 C10 N2 112.0(4) . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N2 C11 H11 117.1 . . ?
N2 C11 C12 125.9(5) . . ?
C12 C11 H11 117.1 . . ?
C13 C12 C11 118.2(5) . . ?
C17 C12 C11 122.7(5) . . ?
C17 C12 C13 119.0(5) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.0(5) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.5(5) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(5) . . ?
C16 C15 H15 119.1 . . ?
O4 C16 C17 114.6(4) . . ?
C15 C16 O4 125.0(4) . . ?
C15 C16 C17 120.4(5) . . ?
O3 C17 C12 124.9(4) . . ?
O3 C17 C16 116.9(4) . . ?
C12 C17 C16 118.2(4) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 C21 125.0(5) . . ?
O5 C20 C25 114.3(4) . . ?
C21 C20 C25 120.8(5) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.7(5) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.5(6) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.5(6) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 119.3(5) . . ?
C23 C24 C26 117.5(5) . . ?
C25 C24 C26 123.1(5) . . ?
O6 C25 C20 116.7(5) . . ?
O6 C25 C24 125.1(5) . . ?
C24 C25 C20 118.2(5) . . ?
N3 C26 C24 125.5(5) . . ?
N3 C26 H26 117.3 . . ?
C24 C26 H26 117.3 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 N3 110.6(4) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
N4 C28 C27 110.2(4) . . ?
N4 C28 H28A 109.6 . . ?
N4 C28 H28B 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
N4 C29 H29 116.9 . . ?
N4 C29 C30 126.1(5) . . ?
C30 C29 H29 116.9 . . ?
C31 C30 C29 117.7(5) . . ?
C35 C30 C29 122.9(4) . . ?
C35 C30 C31 119.4(5) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(5) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.7(5) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(5) . . ?
C34 C33 H33 120.0 . . ?
O7 C34 C33 125.2(5) . . ?
O7 C34 C35 113.7(4) . . ?
C33 C34 C35 121.1(5) . . ?
O8 C35 C30 124.7(4) . . ?
O8 C35 C34 117.4(4) . . ?
C30 C35 C34 117.8(4) . . ?
O7 C36 H36A 109.5 . . ?
O7 C36 H36B 109.5 . . ?
O7 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O10 C37 C38 117.9(5) . . ?
O11 C37 O10 121.0(6) . . ?
O11 C37 C38 121.1(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N6 N5A Cu3 142.5(8) . . ?

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 O2 C7 C2 -177.1(3) . . . . ?
Cu1 O2 C7 C6 2.5(7) . . . . ?
Cu1 O3 C17 C12 5.3(6) . . . . ?
Cu1 O3 C17 C16 -175.9(3) . . . . ?
Cu1 N1 C8 C6 2.9(7) . . . . ?
Cu1 N1 C9 C10 -15.7(6) . . . . ?
Cu1 N2 C10 C9 -17.6(6) . . . . ?
Cu1 N2 C11 C12 -0.5(7) . . . . ?
Cu2 O6 C25 C20 178.8(3) . . . . ?
Cu2 O6 C25 C24 -2.1(6) . . . . ?
Cu2 O8 C35 C30 4.7(6) . . . . ?
Cu2 O8 C35 C34 -175.0(3) . . . . ?
Cu2 N3 C26 C24 -3.7(7) . . . . ?
Cu2 N3 C27 C28 -25.9(6) . . . . ?
Cu2 N4 C28 C27 -21.6(6) . . . . ?
Cu2 N4 C29 C30 5.9(7) . . . . ?
Cu3 O10 C37 O11 3.9(7) . . . . ?
Cu3 O10 C37 C38 -174.9(4) . . . . ?
Na1 Cu1 O2 C7 -179.6(4) . . . . ?
Na1 Cu1 O3 C17 172.8(4) . . . . ?
Na1 O1 C2 C3 176.5(4) . . . . ?
Na1 O1 C2 C7 -2.0(5) . . . . ?
Na1 O2 C7 C2 3.3(6) . . . . ?
Na1 O2 C7 C6 -177.1(3) . . . . ?
Na1 O3 C17 C12 176.2(3) . . . . ?
Na1 O3 C17 C16 -5.0(6) . . . . ?
Na1 O4 C16 C15 -174.4(4) . . . . ?
Na1 O4 C16 C17 6.5(5) . . . . ?
Na2 Cu2 O6 C25 -170.6(4) . . . . ?
Na2 Cu2 O8 C35 175.0(4) . . . . ?
Na2 O4 C16 C15 97.4(5) . . . . ?
Na2 O4 C16 C17 -81.7(4) . . . . ?
Na2 O5 C20 C21 171.2(4) . . . . ?
Na2 O5 C20 C25 -7.9(5) . . . . ?
Na2 O6 C25 C20 10.9(6) . . . . ?
Na2 O6 C25 C24 -170.0(3) . . . . ?
Na2 O7 C34 C33 -179.7(4) . . . . ?
Na2 O7 C34 C35 3.0(5) . . . . ?
Na2 O8 C35 C30 178.3(3) . . . . ?
Na2 O8 C35 C34 -1.4(6) . . . . ?
O1 C2 C3 C4 -178.5(5) . . . . ?
O1 C2 C7 O2 -0.4(6) . . . . ?
O1 C2 C7 C6 180.0(4) . . . . ?
O2 Cu1 O3 Na1 0.64(15) . . . . ?
O2 Cu1 O3 C17 173.5(4) . . . . ?
O3 Cu1 O2 Na1 -0.64(15) . . . . ?
O3 Cu1 O2 C7 179.7(4) . . . . ?
O4 C16 C17 O3 -2.0(6) . . . . ?
O4 C16 C17 C12 176.9(4) . . . . ?
O5 C20 C21 C22 178.0(5) . . . . ?
O5 C20 C25 O6 -0.1(6) . . . . ?
O5 C20 C25 C24 -179.3(4) . . . . ?
O6 Cu2 O8 Na2 8.14(14) . . . . ?
O6 Cu2 O8 C35 -176.9(4) . . . . ?
O7 C34 C35 O8 -1.4(6) . . . . ?
O7 C34 C35 C30 178.9(4) . . . . ?
O8 Cu2 O6 Na2 -8.28(14) . . . . ?
O8 Cu2 O6 C25 -178.8(4) . . . . ?
O10 Cu3 N5A N6 157.5(17) . . . . ?
N1 Cu1 O2 Na1 178.52(16) . . . . ?
N1 Cu1 O2 C7 -1.1(4) . . . . ?
N1 C9 C10 N2 21.2(7) . . . . ?
N2 Cu1 O3 Na1 179.93(16) . . . . ?
N2 Cu1 O3 C17 -7.2(4) . . . . ?
N2 C11 C12 C13 178.1(5) . . . . ?
N2 C11 C12 C17 -3.9(8) . . . . ?
N3 Cu2 O6 Na2 169.28(16) . . . . ?
N3 Cu2 O6 C25 -1.3(4) . . . . ?
N3 C27 C28 N4 30.0(6) . . . . ?
N4 Cu2 O8 Na2 -177.01(15) . . . . ?
N4 Cu2 O8 C35 -2.0(4) . . . . ?
N4 C29 C30 C31 175.5(5) . . . . ?
N4 C29 C30 C35 -3.3(8) . . . . ?
N8 Cu3 N5A N6 -18.8(17) . . . . ?
N17 Cu3 N5A N6 -113.5(16) . . . . ?
C1 O1 C2 C3 0.1(8) . . . . ?
C1 O1 C2 C7 -178.4(5) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C2 C7 O2 -179.0(4) . . . . ?
C3 C2 C7 C6 1.4(7) . . . . ?
C3 C4 C5 C6 0.6(8) . . . . ?
C4 C5 C6 C7 0.7(7) . . . . ?
C4 C5 C6 C8 -179.3(5) . . . . ?
C5 C6 C7 O2 178.7(4) . . . . ?
C5 C6 C7 C2 -1.7(7) . . . . ?
C5 C6 C8 N1 178.4(5) . . . . ?
C7 C2 C3 C4 -0.1(8) . . . . ?
C7 C6 C8 N1 -1.6(8) . . . . ?
C8 N1 C9 C10 169.6(5) . . . . ?
C8 C6 C7 O2 -1.3(7) . . . . ?
C8 C6 C7 C2 178.3(4) . . . . ?
C9 N1 C8 C6 177.0(5) . . . . ?
C10 N2 C11 C12 178.0(4) . . . . ?
C11 N2 C10 C9 163.7(5) . . . . ?
C11 C12 C13 C14 179.7(5) . . . . ?
C11 C12 C17 O3 1.3(7) . . . . ?
C11 C12 C17 C16 -177.5(4) . . . . ?
C12 C13 C14 C15 -1.8(8) . . . . ?
C13 C12 C17 O3 179.3(4) . . . . ?
C13 C12 C17 C16 0.5(7) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C14 C15 C16 O4 -177.0(5) . . . . ?
C14 C15 C16 C17 2.1(7) . . . . ?
C15 C16 C17 O3 178.8(4) . . . . ?
C15 C16 C17 C12 -2.3(7) . . . . ?
C17 C12 C13 C14 1.5(7) . . . . ?
C18 O4 C16 C15 -23.7(7) . . . . ?
C18 O4 C16 C17 157.2(4) . . . . ?
C19 O5 C20 C21 -3.3(7) . . . . ?
C19 O5 C20 C25 177.6(4) . . . . ?
C20 C21 C22 C23 2.7(8) . . . . ?
C21 C20 C25 O6 -179.2(4) . . . . ?
C21 C20 C25 C24 1.6(7) . . . . ?
C21 C22 C23 C24 -1.1(9) . . . . ?
C22 C23 C24 C25 -0.4(8) . . . . ?
C22 C23 C24 C26 177.1(5) . . . . ?
C23 C24 C25 O6 -179.0(4) . . . . ?
C23 C24 C25 C20 0.1(7) . . . . ?
C23 C24 C26 N3 -177.9(5) . . . . ?
C25 C20 C21 C22 -3.0(7) . . . . ?
C25 C24 C26 N3 -0.5(8) . . . . ?
C26 N3 C27 C28 155.9(5) . . . . ?
C26 C24 C25 O6 3.7(7) . . . . ?
C26 C24 C25 C20 -177.2(4) . . . . ?
C27 N3 C26 C24 174.2(5) . . . . ?
C28 N4 C29 C30 179.0(5) . . . . ?
C29 N4 C28 C27 164.6(5) . . . . ?
C29 C30 C31 C32 -178.3(5) . . . . ?
C29 C30 C35 O8 -2.4(7) . . . . ?
C29 C30 C35 C34 177.2(4) . . . . ?
C30 C31 C32 C33 0.6(8) . . . . ?
C31 C30 C35 O8 178.7(4) . . . . ?
C31 C30 C35 C34 -1.6(6) . . . . ?
C31 C32 C33 C34 -0.8(8) . . . . ?
C32 C33 C34 O7 -177.4(5) . . . . ?
C32 C33 C34 C35 -0.3(7) . . . . ?
C33 C34 C35 O8 -178.8(4) . . . . ?
C33 C34 C35 C30 1.5(7) . . . . ?
C35 C30 C31 C32 0.6(7) . . . . ?
C36 O7 C34 C33 1.2(7) . . . . ?
C36 O7 C34 C35 -176.1(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_2
_database_code_depnum_ccdc_archive 'CCDC 1875302'
loop_
_audit_author_name
_audit_author_address
'Quan-Quan Li'
;Northwest University
China
;
_audit_update_record             
;
2018-10-25 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;
_audit_creation_date             2016-11-16
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C43 H52 Cu5 N22 Na2 O14, H2 O'
_chemical_formula_sum            'C43 H54 Cu5 N22 Na2 O15'
_chemical_formula_weight         1482.76
_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'
Na Na 0.0362 0.0249 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3751(18)
_cell_length_b                   12.984(3)
_cell_length_c                   13.416(3)
_cell_angle_alpha                103.511(3)
_cell_angle_beta                 93.740(4)
_cell_angle_gamma                105.433(3)
_cell_volume                     1516.4(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1509
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.57
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.819
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             753
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7848
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.489
_diffrn_reflns_theta_min         2.591
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3432
_reflns_number_total             5550
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5550
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1843
_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) groups, All O(H,H) groups
2. Restrained distances
 O9-H9A
 0.85 with sigma of 0.01
 C22-H9A
 1.860653 with sigma of 0.02
 Na1-H9A
 3.033671 with sigma of 0.02
 O6-C20 \\sim C20-O6A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(O6A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O9) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O6(0.5) O7C(0.5) H7CA(0.5) H7CB(0.5) O8(0.5) H8A(0.5) H8B(0.5)
 C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) O9(0.5) H9A(0.5) O6A(0.5)
5.a Riding coordinates:
 O7C(H7CA,H7CB), O8(H8A,H8B), O9(H9A)
5.b Ternary CH refined with riding coordinates:
 C9(H9)
5.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C12(H12), C14(H14), C15(H15), C16(H16)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.59532(9) 1.45382(6) 0.36735(6) 0.0544(3) Uani 1 1 d . . . . .
Cu2 Cu 0.63756(8) 1.36885(6) 0.12025(6) 0.0520(3) Uani 1 1 d . . . . .
Cu3 Cu 0.5000 1.5000 0.0000 0.0476(3) Uani 1 2 d S T P . .
Na1 Na 0.4132(3) 1.1936(2) 0.2369(2) 0.0682(7) Uani 1 1 d D . . . .
O1 O 0.2123(5) 1.2521(4) 0.1295(4) 0.0702(13) Uani 1 1 d . . . . .
O2 O 0.4449(4) 1.3834(3) 0.2508(3) 0.0560(11) Uani 1 1 d . . . . .
O3 O 0.5730(5) 1.3104(3) 0.3863(3) 0.0591(11) Uani 1 1 d . . . . .
O4 O 0.5427(5) 1.1033(4) 0.3583(4) 0.0729(13) Uani 1 1 d . . . . .
O5 O 0.5874(5) 1.2134(4) 0.1215(4) 0.0687(13) Uani 1 1 d . . . . .
O6 O 0.722(2) 1.1727(15) -0.0123(11) 0.100(6) Uani 0.5 1 d D U . A 1
O7C O 0.1754(16) 0.8387(11) 0.1726(10) 0.125(5) Uani 0.5 1 d . . . B 1
H7CA H 0.1076 0.8083 0.1964 0.188 Uiso 0.5 1 d R . . B 1
H7CB H 0.2348 0.8054 0.1439 0.188 Uiso 0.5 1 d R . . B 1
N1 N 0.5999(6) 1.6013(4) 0.3608(4) 0.0600(14) Uani 1 1 d . . . . .
N2 N 0.7347(6) 1.5276(4) 0.4910(4) 0.0581(13) Uani 1 1 d . . . . .
N3 N 0.7897(6) 1.4202(5) 0.2413(4) 0.0655(15) Uani 1 1 d . . . . .
N4 N 0.8537(6) 1.3545(5) 0.2602(4) 0.0569(13) Uani 1 1 d . . . . .
N5 N 0.9166(7) 1.2975(6) 0.2813(5) 0.0824(19) Uani 1 1 d . . . . .
N6 N 0.6683(6) 1.5229(4) 0.1067(4) 0.0588(14) Uani 1 1 d . . . . .
N7 N 0.7720(6) 1.6030(5) 0.1458(4) 0.0565(13) Uani 1 1 d . . . . .
N8 N 0.8726(7) 1.6767(5) 0.1833(5) 0.0835(19) Uani 1 1 d . . . . .
N9 N 0.5146(6) 1.6528(4) 0.0011(4) 0.0555(13) Uani 1 1 d . . . . .
N10 N 0.5689(7) 1.7349(5) 0.0723(5) 0.0628(15) Uani 1 1 d . . . . .
N11 N 0.6179(10) 1.8093(6) 0.1390(6) 0.115(3) Uani 1 1 d . . . . .
C1 C 0.0987(9) 1.1769(7) 0.0505(6) 0.090(2) Uani 1 1 d . . . . .
H1A H 0.0026 1.1748 0.0721 0.135 Uiso 1 1 calc GR . . . .
H1B H 0.1119 1.1044 0.0381 0.135 Uiso 1 1 calc GR . . . .
H1C H 0.1052 1.2010 -0.0119 0.135 Uiso 1 1 calc GR . . . .
C2 C 0.2229(7) 1.3616(6) 0.1456(5) 0.0553(16) Uani 1 1 d . . . . .
C3 C 0.1232(8) 1.4060(7) 0.1027(6) 0.074(2) Uani 1 1 d . . . . .
H3 H 0.0378 1.3596 0.0589 0.089 Uiso 1 1 calc R . . . .
C4 C 0.1505(8) 1.5190(7) 0.1249(6) 0.075(2) Uani 1 1 d . . . . .
H4 H 0.0824 1.5475 0.0952 0.090 Uiso 1 1 calc R . . . .
C5 C 0.2734(8) 1.5910(7) 0.1889(6) 0.073(2) Uani 1 1 d . . . . .
H5 H 0.2893 1.6669 0.2012 0.087 Uiso 1 1 calc R . . . .
C6 C 0.3785(7) 1.5479(6) 0.2372(5) 0.0559(16) Uani 1 1 d . . . . .
C7 C 0.3518(7) 1.4331(5) 0.2123(5) 0.0533(15) Uani 1 1 d . . . . .
C8 C 0.5038(8) 1.6262(6) 0.3040(5) 0.0607(17) Uani 1 1 d . . . . .
H8 H 0.5179 1.7006 0.3073 0.073 Uiso 1 1 calc R . . . .
C9 C 0.7341(9) 1.6827(5) 0.4237(5) 0.0686(19) Uani 1 1 d . . . . .
H9 H 0.8176 1.6763 0.3847 0.082 Uiso 1 1 calc R . . . .
C10 C 0.7333(10) 1.8023(6) 0.4445(8) 0.113(3) Uani 1 1 d . . . . .
H10A H 0.7403 1.8252 0.3814 0.169 Uiso 1 1 calc GR . . . .
H10B H 0.8169 1.8480 0.4950 0.169 Uiso 1 1 calc GR . . . .
H10C H 0.6422 1.8094 0.4701 0.169 Uiso 1 1 calc GR . . . .
C11 C 0.7626(8) 1.6477(5) 0.5210(5) 0.0694(19) Uani 1 1 d . . . . .
H11A H 0.8651 1.6838 0.5533 0.083 Uiso 1 1 calc R . . . .
H11B H 0.6966 1.6679 0.5698 0.083 Uiso 1 1 calc R . . . .
C12 C 0.7999(7) 1.4793(6) 0.5463(5) 0.0618(17) Uani 1 1 d . . . . .
H12 H 0.8687 1.5243 0.6031 0.074 Uiso 1 1 calc R . . . .
C13 C 0.7748(7) 1.3622(6) 0.5272(5) 0.0591(16) Uani 1 1 d . . . . .
C14 C 0.8659(8) 1.3259(7) 0.5889(5) 0.0682(19) Uani 1 1 d . . . . .
H14 H 0.9389 1.3774 0.6399 0.082 Uiso 1 1 calc R . . . .
C15 C 0.8495(9) 1.2163(7) 0.5756(6) 0.083(2) Uani 1 1 d . . . . .
H15 H 0.9089 1.1930 0.6187 0.100 Uiso 1 1 calc R . . . .
C16 C 0.7448(8) 1.1393(7) 0.4980(6) 0.075(2) Uani 1 1 d . . . . .
H16 H 0.7368 1.0644 0.4871 0.089 Uiso 1 1 calc R . . . .
C17 C 0.6526(8) 1.1724(6) 0.4369(5) 0.0629(17) Uani 1 1 d . . . . .
C18 C 0.6661(7) 1.2859(5) 0.4493(5) 0.0525(15) Uani 1 1 d . . . . .
C19 C 0.5326(10) 0.9872(6) 0.3356(7) 0.103(3) Uani 1 1 d . . . . .
H19A H 0.6311 0.9785 0.3359 0.154 Uiso 1 1 calc GR . . . .
H19B H 0.4757 0.9498 0.2687 0.154 Uiso 1 1 calc GR . . . .
H19C H 0.4842 0.9560 0.3872 0.154 Uiso 1 1 calc GR . . . .
C20 C 0.6601(8) 1.1619(6) 0.0647(7) 0.069(2) Uani 1 1 d D . . . .
C21 C 0.6624(11) 1.0524(8) 0.0789(8) 0.119(3) Uani 1 1 d . . . . .
H21A H 0.6806 1.0079 0.0158 0.179 Uiso 1 1 calc GR . . . .
H21B H 0.5679 1.0161 0.0967 0.179 Uiso 1 1 calc GR . . . .
H21C H 0.7403 1.0624 0.1335 0.179 Uiso 1 1 calc GR . . . .
O8 O 0.2476(12) 1.0107(8) 0.1722(8) 0.085(3) Uani 0.5 1 d . . . C 2
H8A H 0.1820 0.9860 0.2055 0.127 Uiso 0.5 1 d R . . C 2
H8B H 0.2714 0.9493 0.1446 0.127 Uiso 0.5 1 d R . . C 2
C22 C 0.046(2) 1.0510(17) 0.2732(15) 0.118(7) Uani 0.5 1 d D U . C 1
H22A H -0.0304 1.0160 0.2147 0.176 Uiso 0.5 1 calc GR . . C 1
H22B H 0.0530 1.1282 0.2956 0.176 Uiso 0.5 1 calc GR . . C 1
H22C H 0.0213 1.0169 0.3285 0.176 Uiso 0.5 1 calc GR . . C 1
O9 O 0.1758(18) 1.0397(13) 0.2466(15) 0.173(7) Uani 0.5 1 d D U . C 1
H9A H 0.2029 0.9873 0.2589 0.259 Uiso 0.5 1 d DR . . C 1
O6A O 0.7507(19) 1.2254(13) 0.0258(13) 0.098(5) Uani 0.5 1 d D U . A 2


_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 Na1 3.342(3) . ?
Cu1 O2 1.904(4) . ?
Cu1 O3 1.897(4) . ?
Cu1 N1 1.926(5) . ?
Cu1 N2 1.920(5) . ?
Cu2 Cu3 3.0572(8) . ?
Cu2 Na1 3.405(3) . ?
Cu2 O5 1.951(5) . ?
Cu2 N3 1.950(5) . ?
Cu2 N6 1.997(5) . ?
Cu2 N9 2.008(5) 2_685 ?
Cu3 Cu2 3.0572(8) 2_685 ?
Cu3 N6 1.971(5) . ?
Cu3 N6 1.971(5) 2_685 ?
Cu3 N9 1.949(5) . ?
Cu3 N9 1.949(5) 2_685 ?
Na1 O1 2.668(5) . ?
Na1 O2 2.363(5) . ?
Na1 O3 2.354(5) . ?
Na1 O4 2.625(5) . ?
Na1 O5 2.328(6) . ?
Na1 O8 2.387(10) . ?
Na1 O9 2.598(15) . ?
O1 C1 1.423(8) . ?
O1 C2 1.363(7) . ?
O2 C7 1.357(6) . ?
O3 C18 1.324(7) . ?
O4 C17 1.380(8) . ?
O4 C19 1.442(8) . ?
O5 C20 1.251(9) . ?
O6 C20 1.235(13) . ?
O7C H7CA 0.7836 . ?
O7C H7CB 0.8499 . ?
N1 C8 1.295(8) . ?
N1 C9 1.466(8) . ?
N2 C11 1.461(8) . ?
N2 C12 1.297(8) . ?
N3 N4 1.226(7) . ?
N4 N5 1.134(7) . ?
N6 N7 1.201(7) . ?
N7 N8 1.136(7) . ?
N9 Cu2 2.008(5) 2_685 ?
N9 N10 1.217(7) . ?
N10 N11 1.118(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.381(9) . ?
C2 C7 1.413(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.443(8) . ?
C6 C7 1.399(9) . ?
C6 C8 1.421(9) . ?
C8 H8 0.9300 . ?
C9 H9 0.9800 . ?
C9 C10 1.514(9) . ?
C9 C11 1.509(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.432(9) . ?
C13 C14 1.394(8) . ?
C13 C18 1.398(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.357(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(9) . ?
C17 C18 1.413(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.483(11) . ?
C20 O6A 1.249(13) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O8 H8A 0.8235 . ?
O8 H8B 0.8895 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 O9 1.326(17) . ?
O9 H9A 0.8340 . ?

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
O2 Cu1 Na1 43.64(12) . . ?
O2 Cu1 N1 94.2(2) . . ?
O2 Cu1 N2 175.4(2) . . ?
O3 Cu1 Na1 43.31(13) . . ?
O3 Cu1 O2 86.42(17) . . ?
O3 Cu1 N1 172.5(2) . . ?
O3 Cu1 N2 94.2(2) . . ?
N1 Cu1 Na1 137.83(17) . . ?
N2 Cu1 Na1 137.45(17) . . ?
N2 Cu1 N1 84.6(2) . . ?
Cu3 Cu2 Na1 119.23(5) . . ?
O5 Cu2 Cu3 134.12(14) . . ?
O5 Cu2 Na1 41.30(16) . . ?
O5 Cu2 N6 173.4(2) . . ?
O5 Cu2 N9 95.9(2) . 2_685 ?
N3 Cu2 Cu3 130.23(17) . . ?
N3 Cu2 Na1 90.37(18) . . ?
N3 Cu2 O5 94.9(2) . . ?
N3 Cu2 N6 91.6(2) . . ?
N3 Cu2 N9 168.9(2) . 2_685 ?
N6 Cu2 Cu3 39.28(15) . . ?
N6 Cu2 Na1 137.71(17) . . ?
N6 Cu2 N9 77.5(2) . 2_685 ?
N9 Cu2 Cu3 38.72(14) 2_685 . ?
N9 Cu2 Na1 96.44(16) 2_685 . ?
Cu2 Cu3 Cu2 180.00(2) 2_685 . ?
N6 Cu3 Cu2 39.90(15) . . ?
N6 Cu3 Cu2 39.90(15) 2_685 2_685 ?
N6 Cu3 Cu2 140.10(15) 2_685 . ?
N6 Cu3 Cu2 140.10(15) . 2_685 ?
N6 Cu3 N6 180.0 . 2_685 ?
N9 Cu3 Cu2 139.87(15) 2_685 2_685 ?
N9 Cu3 Cu2 40.13(15) . 2_685 ?
N9 Cu3 Cu2 40.13(15) 2_685 . ?
N9 Cu3 Cu2 139.87(15) . . ?
N9 Cu3 N6 100.4(2) 2_685 2_685 ?
N9 Cu3 N6 79.6(2) . 2_685 ?
N9 Cu3 N6 100.4(2) . . ?
N9 Cu3 N6 79.6(2) 2_685 . ?
N9 Cu3 N9 180.0 . 2_685 ?
Cu1 Na1 Cu2 59.04(5) . . ?
O1 Na1 Cu1 93.98(13) . . ?
O1 Na1 Cu2 78.66(12) . . ?
O2 Na1 Cu1 33.78(10) . . ?
O2 Na1 Cu2 49.86(12) . . ?
O2 Na1 O1 60.91(15) . . ?
O2 Na1 O4 128.47(17) . . ?
O2 Na1 O8 145.1(3) . . ?
O2 Na1 O9 129.5(4) . . ?
O3 Na1 Cu1 33.55(10) . . ?
O3 Na1 Cu2 82.29(13) . . ?
O3 Na1 O1 124.51(18) . . ?
O3 Na1 O2 66.95(15) . . ?
O3 Na1 O4 61.62(16) . . ?
O3 Na1 O8 141.3(3) . . ?
O3 Na1 O9 122.0(4) . . ?
O4 Na1 Cu1 94.72(13) . . ?
O4 Na1 Cu2 117.55(14) . . ?
O4 Na1 O1 163.79(19) . . ?
O5 Na1 Cu1 86.56(13) . . ?
O5 Na1 Cu2 33.58(11) . . ?
O5 Na1 O1 94.86(18) . . ?
O5 Na1 O2 83.44(17) . . ?
O5 Na1 O3 96.94(18) . . ?
O5 Na1 O4 99.28(18) . . ?
O5 Na1 O8 106.0(3) . . ?
O5 Na1 O9 135.3(5) . . ?
O8 Na1 Cu1 167.4(3) . . ?
O8 Na1 Cu2 132.4(3) . . ?
O8 Na1 O1 84.6(3) . . ?
O8 Na1 O4 83.9(3) . . ?
O9 Na1 Cu1 138.0(4) . . ?
O9 Na1 Cu2 154.8(4) . . ?
O9 Na1 O1 81.3(4) . . ?
O9 Na1 O4 83.1(4) . . ?
C1 O1 Na1 124.4(4) . . ?
C2 O1 Na1 118.8(4) . . ?
C2 O1 C1 116.6(5) . . ?
Cu1 O2 Na1 102.58(17) . . ?
C7 O2 Cu1 124.6(4) . . ?
C7 O2 Na1 129.6(4) . . ?
Cu1 O3 Na1 103.14(18) . . ?
C18 O3 Cu1 124.5(4) . . ?
C18 O3 Na1 128.6(4) . . ?
C17 O4 Na1 118.0(4) . . ?
C17 O4 C19 116.0(5) . . ?
C19 O4 Na1 124.4(5) . . ?
Cu2 O5 Na1 105.1(2) . . ?
C20 O5 Cu2 112.1(5) . . ?
C20 O5 Na1 142.8(5) . . ?
H7CA O7C H7CB 121.8 . . ?
C8 N1 Cu1 125.4(5) . . ?
C8 N1 C9 123.7(6) . . ?
C9 N1 Cu1 110.7(4) . . ?
C11 N2 Cu1 113.9(4) . . ?
C12 N2 Cu1 125.3(5) . . ?
C12 N2 C11 120.8(6) . . ?
N4 N3 Cu2 117.7(4) . . ?
N5 N4 N3 176.9(7) . . ?
Cu3 N6 Cu2 100.8(2) . . ?
N7 N6 Cu2 127.7(4) . . ?
N7 N6 Cu3 131.0(4) . . ?
N8 N7 N6 178.0(7) . . ?
Cu3 N9 Cu2 101.2(2) . 2_685 ?
N10 N9 Cu2 128.7(4) . 2_685 ?
N10 N9 Cu3 127.2(4) . . ?
N11 N10 N9 178.9(8) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 126.5(6) . . ?
O1 C2 C7 114.0(5) . . ?
C3 C2 C7 119.5(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(7) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.6(6) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(7) . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 117.7(7) . . ?
C7 C6 C8 125.1(6) . . ?
C8 C6 C5 117.1(6) . . ?
O2 C7 C2 116.1(6) . . ?
O2 C7 C6 122.9(6) . . ?
C6 C7 C2 121.0(6) . . ?
N1 C8 C6 124.7(6) . . ?
N1 C8 H8 117.7 . . ?
C6 C8 H8 117.7 . . ?
N1 C9 H9 106.6 . . ?
N1 C9 C10 115.4(6) . . ?
N1 C9 C11 107.9(6) . . ?
C10 C9 H9 106.6 . . ?
C11 C9 H9 106.6 . . ?
C11 C9 C10 113.3(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C9 107.3(5) . . ?
N2 C11 H11A 110.3 . . ?
N2 C11 H11B 110.3 . . ?
C9 C11 H11A 110.3 . . ?
C9 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
N2 C12 H12 117.3 . . ?
N2 C12 C13 125.4(6) . . ?
C13 C12 H12 117.3 . . ?
C14 C13 C12 117.2(6) . . ?
C14 C13 C18 120.2(6) . . ?
C18 C13 C12 122.6(6) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(7) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(7) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(7) . . ?
C17 C16 H16 119.8 . . ?
O4 C17 C18 113.5(5) . . ?
C16 C17 O4 125.6(7) . . ?
C16 C17 C18 120.9(7) . . ?
O3 C18 C13 125.6(6) . . ?
O3 C18 C17 116.8(6) . . ?
C13 C18 C17 117.5(6) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 C21 117.3(8) . . ?
O6 C20 O5 135.6(12) . . ?
O6 C20 C21 106.6(12) . . ?
O6A C20 O5 110.9(11) . . ?
O6A C20 C21 128.6(12) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Na1 O8 H8A 120.6 . . ?
Na1 O8 H8B 127.4 . . ?
H8A O8 H8B 99.7 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O9 C22 H22A 109.5 . . ?
O9 C22 H22B 109.5 . . ?
O9 C22 H22C 109.5 . . ?
Na1 O9 H9A 108.0 . . ?
C22 O9 Na1 128.1(13) . . ?
C22 O9 H9A 118.1 . . ?

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 O2 C7 C2 -163.0(4) . . . . ?
Cu1 O2 C7 C6 16.1(8) . . . . ?
Cu1 O3 C18 C13 14.7(9) . . . . ?
Cu1 O3 C18 C17 -166.0(4) . . . . ?
Cu1 N1 C8 C6 0.2(10) . . . . ?
Cu1 N1 C9 C10 -166.6(6) . . . . ?
Cu1 N1 C9 C11 -38.9(7) . . . . ?
Cu1 N2 C11 C9 -26.6(7) . . . . ?
Cu1 N2 C12 C13 -2.7(10) . . . . ?
Cu2 O5 C20 O6 -25.3(17) . . . . ?
Cu2 O5 C20 C21 164.6(6) . . . . ?
Cu2 O5 C20 O6A 3.0(12) . . . . ?
Na1 Cu1 O3 C18 159.8(6) . . . . ?
Na1 O1 C2 C3 -175.0(5) . . . . ?
Na1 O1 C2 C7 5.9(7) . . . . ?
Na1 O2 C7 C2 -6.8(8) . . . . ?
Na1 O2 C7 C6 172.3(4) . . . . ?
Na1 O3 C18 C13 169.2(5) . . . . ?
Na1 O3 C18 C17 -11.4(8) . . . . ?
Na1 O4 C17 C16 -170.7(6) . . . . ?
Na1 O4 C17 C18 8.1(7) . . . . ?
Na1 O5 C20 O6 157.6(14) . . . . ?
Na1 O5 C20 C21 -12.4(12) . . . . ?
Na1 O5 C20 O6A -174.1(10) . . . . ?
O1 C2 C3 C4 -178.8(6) . . . . ?
O1 C2 C7 O2 -0.4(8) . . . . ?
O1 C2 C7 C6 -179.5(5) . . . . ?
O2 Cu1 O3 Na1 7.8(2) . . . . ?
O2 Cu1 O3 C18 167.7(5) . . . . ?
O4 C17 C18 O3 0.6(8) . . . . ?
O4 C17 C18 C13 -180.0(6) . . . . ?
N1 C9 C11 N2 41.3(8) . . . . ?
N2 Cu1 O3 Na1 -176.7(2) . . . . ?
N2 Cu1 O3 C18 -16.9(5) . . . . ?
N2 C12 C13 C14 173.8(6) . . . . ?
N2 C12 C13 C18 -5.1(11) . . . . ?
C1 O1 C2 C3 9.0(10) . . . . ?
C1 O1 C2 C7 -170.1(6) . . . . ?
C2 C3 C4 C5 -0.3(12) . . . . ?
C3 C2 C7 O2 -179.6(6) . . . . ?
C3 C2 C7 C6 1.3(9) . . . . ?
C3 C4 C5 C6 -1.2(11) . . . . ?
C4 C5 C6 C7 2.6(10) . . . . ?
C4 C5 C6 C8 -179.3(6) . . . . ?
C5 C6 C7 O2 178.3(6) . . . . ?
C5 C6 C7 C2 -2.6(9) . . . . ?
C5 C6 C8 N1 172.9(6) . . . . ?
C7 C2 C3 C4 0.3(10) . . . . ?
C7 C6 C8 N1 -9.1(11) . . . . ?
C8 N1 C9 C10 17.4(10) . . . . ?
C8 N1 C9 C11 145.2(6) . . . . ?
C8 C6 C7 O2 0.3(10) . . . . ?
C8 C6 C7 C2 179.4(6) . . . . ?
C9 N1 C8 C6 175.5(6) . . . . ?
C10 C9 C11 N2 170.3(6) . . . . ?
C11 N2 C12 C13 176.6(6) . . . . ?
C12 N2 C11 C9 154.0(6) . . . . ?
C12 C13 C14 C15 -179.9(7) . . . . ?
C12 C13 C18 O3 -1.4(10) . . . . ?
C12 C13 C18 C17 179.3(6) . . . . ?
C13 C14 C15 C16 2.1(11) . . . . ?
C14 C13 C18 O3 179.7(6) . . . . ?
C14 C13 C18 C17 0.4(9) . . . . ?
C14 C15 C16 C17 -2.8(12) . . . . ?
C15 C16 C17 O4 -179.0(7) . . . . ?
C15 C16 C17 C18 2.3(11) . . . . ?
C16 C17 C18 O3 179.5(6) . . . . ?
C16 C17 C18 C13 -1.1(10) . . . . ?
C18 C13 C14 C15 -0.9(10) . . . . ?
C19 O4 C17 C16 -4.2(10) . . . . ?
C19 O4 C17 C18 174.6(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_3
_database_code_depnum_ccdc_archive 'CCDC 1875303'
loop_
_audit_author_name
_audit_author_address
'Quan-Quan Li'
;Northwest University
China
;
_audit_update_record             
;
2018-10-25 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H62 Cu5 N22 Na2 O14'
_chemical_formula_weight         1558.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   9.414(3)
_cell_length_b                   13.080(4)
_cell_length_c                   14.135(5)
_cell_angle_alpha                103.568(5)
_cell_angle_beta                 95.201(6)
_cell_angle_gamma                107.346(6)
_cell_volume                     1590.7(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1154
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      18.77

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             795
_exptl_absorpt_coefficient_mu    1.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7226
_exptl_absorpt_correction_T_max  0.7806
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8155
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.1399
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.69
_reflns_number_total             5913
_reflns_number_gt                2711
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5913
_refine_ls_number_parameters     480
_refine_ls_number_restraints     468
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.1783
_refine_ls_wR_factor_gt          0.1442
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.10575(14) 0.45170(8) 0.34581(8) 0.0701(4) Uani 1 1 d . A .
Cu2 Cu 0.13972(12) 0.36924(8) 0.11115(7) 0.0513(3) Uani 1 1 d . . .
Cu3 Cu 0.0000 0.5000 0.0000 0.0513(4) Uani 1 2 d S . .
Na1 Na -0.0762(4) 0.1870(3) 0.2189(3) 0.0720(10) Uani 1 1 d . . .
O1 O -0.2892(8) 0.2351(7) 0.1235(5) 0.097(2) Uani 1 1 d . . .
O2 O -0.0463(6) 0.3770(4) 0.2317(4) 0.0598(16) Uani 1 1 d . . .
O3 O 0.0900(7) 0.3093(4) 0.3636(4) 0.0675(17) Uani 1 1 d . . .
O4 O 0.0477(9) 0.1030(6) 0.3479(6) 0.092(2) Uani 1 1 d . A .
O5 O 0.0933(7) 0.2158(4) 0.1119(4) 0.0603(16) Uani 1 1 d . . .
O6 O 0.2222(8) 0.1774(5) -0.0062(5) 0.082(2) Uani 1 1 d . . .
O7 O -0.2395(8) -0.0049(5) 0.1579(5) 0.104(2) Uani 1 1 d . . .
H7A H -0.2302 -0.0430 0.0956 0.125 Uiso 1 1 calc R . .
N1 N 0.1110(13) 0.5958(6) 0.3361(6) 0.108(4) Uani 1 1 d D . .
N2 N 0.2413(12) 0.5305(7) 0.4674(6) 0.115(4) Uani 1 1 d D . .
N3 N 0.2934(9) 0.4256(6) 0.2292(5) 0.066(2) Uani 1 1 d . . .
N4 N 0.3570(9) 0.3629(7) 0.2513(6) 0.074(2) Uani 1 1 d . . .
N6 N 0.4183(11) 0.3067(8) 0.2764(7) 0.105(3) Uani 1 1 d . . .
N7 N 0.1740(8) 0.5233(5) 0.0984(5) 0.056(2) Uani 1 1 d . . .
N8 N 0.2846(10) 0.6027(7) 0.1370(5) 0.062(2) Uani 1 1 d . . .
N9 N 0.3929(11) 0.6776(7) 0.1752(8) 0.116(4) Uani 1 1 d . . .
N10 N 0.0157(8) 0.6537(5) 0.0035(5) 0.056(2) Uani 1 1 d . . .
N11 N 0.0794(10) 0.7368(7) 0.0728(7) 0.080(3) Uani 1 1 d . . .
N12 N 0.1382(14) 0.8126(7) 0.1347(7) 0.134(5) Uani 1 1 d . . .
C1 C -0.4188(15) 0.1567(10) 0.0606(11) 0.175(7) Uani 1 1 d . . .
H1A H -0.4430 0.0886 0.0797 0.262 Uiso 1 1 calc R . .
H1B H -0.4006 0.1426 -0.0062 0.262 Uiso 1 1 calc R . .
H1C H -0.5017 0.1850 0.0652 0.262 Uiso 1 1 calc R . .
C2 C -0.2777(12) 0.3459(11) 0.1370(7) 0.076(3) Uani 1 1 d . . .
C3 C -0.3828(13) 0.3854(13) 0.0965(8) 0.105(4) Uani 1 1 d . . .
H3A H -0.4742 0.3362 0.0587 0.126 Uiso 1 1 calc R . .
C4 C -0.350(2) 0.4980(17) 0.1128(12) 0.146(8) Uani 1 1 d . . .
H4A H -0.4152 0.5234 0.0784 0.176 Uiso 1 1 calc R . .
C5 C -0.230(2) 0.5729(14) 0.1755(10) 0.128(6) Uani 1 1 d . A .
H5A H -0.2182 0.6484 0.1908 0.153 Uiso 1 1 calc R . .
C6 C -0.1203(14) 0.5345(10) 0.2189(8) 0.084(3) Uani 1 1 d . . .
C7 C -0.1456(11) 0.4189(8) 0.1965(6) 0.059(2) Uani 1 1 d . A .
C8 C 0.010(2) 0.6153(10) 0.2826(8) 0.116(5) Uani 1 1 d . A .
H8A H 0.0231 0.6896 0.2861 0.139 Uiso 1 1 calc R . .
C15 C 0.2899(14) 0.4847(11) 0.5292(8) 0.112(5) Uani 1 1 d . A .
H15A H 0.3548 0.5334 0.5861 0.135 Uiso 1 1 calc R . .
C16 C 0.2581(12) 0.3740(10) 0.5216(7) 0.078(3) Uani 1 1 d . . .
C17 C 0.3264(12) 0.3400(12) 0.5962(8) 0.092(4) Uani 1 1 d . A .
H17A H 0.3904 0.3942 0.6507 0.111 Uiso 1 1 calc R . .
C18 C 0.3026(17) 0.2328(16) 0.5913(11) 0.132(6) Uani 1 1 d . . .
H18A H 0.3474 0.2133 0.6426 0.158 Uiso 1 1 calc R A .
C19 C 0.2099(15) 0.1504(11) 0.5087(11) 0.103(4) Uani 1 1 d . A .
H19A H 0.1942 0.0757 0.5047 0.124 Uiso 1 1 calc R . .
C20 C 0.1424(13) 0.1788(11) 0.4340(9) 0.084(3) Uani 1 1 d . . .
C21 C 0.1605(10) 0.2893(8) 0.4358(7) 0.066(3) Uani 1 1 d . A .
C22 C 0.0487(15) -0.0059(8) 0.3278(9) 0.121(4) Uani 1 1 d . . .
H22A H -0.0050 -0.0465 0.2622 0.182 Uiso 1 1 calc R A .
H22B H 0.0006 -0.0408 0.3745 0.182 Uiso 1 1 calc R . .
H22C H 0.1511 -0.0058 0.3328 0.182 Uiso 1 1 calc R . .
C23 C 0.1616(11) 0.1546(7) 0.0601(8) 0.060(3) Uani 1 1 d . . .
C24 C 0.1634(12) 0.0506(7) 0.0900(8) 0.097(4) Uani 1 1 d . . .
H24A H 0.0710 0.0202 0.1128 0.145 Uiso 1 1 calc R . .
H24B H 0.2475 0.0695 0.1421 0.145 Uiso 1 1 calc R . .
H24C H 0.1727 -0.0036 0.0341 0.145 Uiso 1 1 calc R . .
C25 C -0.3457(17) -0.0659(13) 0.2039(10) 0.205(9) Uani 1 1 d . . .
H25A H -0.3712 -0.1440 0.1721 0.307 Uiso 1 1 calc R . .
H25B H -0.4349 -0.0449 0.1990 0.307 Uiso 1 1 calc R . .
H25C H -0.3041 -0.0507 0.2722 0.307 Uiso 1 1 calc R . .
C9 C 0.273(2) 0.6699(15) 0.3885(19) 0.128(6) Uani 0.485(10) 1 d PDU A 1
H9A H 0.3408 0.6494 0.3449 0.154 Uiso 0.485(10) 1 calc PR A 1
C10 C 0.316(3) 0.7941(15) 0.4138(18) 0.129(6) Uani 0.485(10) 1 d PDU A 1
H10A H 0.2859 0.8150 0.3556 0.155 Uiso 0.485(10) 1 calc PR A 1
H10B H 0.4252 0.8261 0.4317 0.155 Uiso 0.485(10) 1 calc PR A 1
C11 C 0.247(3) 0.8432(19) 0.4972(15) 0.131(6) Uani 0.485(10) 1 d PDU A 1
H11A H 0.2867 0.9238 0.5126 0.157 Uiso 0.485(10) 1 calc PR A 1
H11B H 0.1384 0.8209 0.4751 0.157 Uiso 0.485(10) 1 calc PR A 1
C12 C 0.274(4) 0.8096(15) 0.5898(16) 0.132(6) Uani 0.485(10) 1 d PDU A 1
H12A H 0.3790 0.8433 0.6207 0.159 Uiso 0.485(10) 1 calc PR A 1
H12B H 0.2121 0.8329 0.6364 0.159 Uiso 0.485(10) 1 calc PR A 1
C13 C 0.231(3) 0.6862(15) 0.5589(19) 0.129(5) Uani 0.485(10) 1 d PDU A 1
H13A H 0.2478 0.6593 0.6158 0.155 Uiso 0.485(10) 1 calc PR A 1
H13B H 0.1243 0.6533 0.5299 0.155 Uiso 0.485(10) 1 calc PR A 1
C14 C 0.323(3) 0.6546(12) 0.4859(17) 0.130(6) Uani 0.485(10) 1 d PDU A 1
H14A H 0.4325 0.6806 0.5091 0.156 Uiso 0.485(10) 1 calc PR A 1
C9B C 0.227(3) 0.6928(13) 0.4113(17) 0.133(6) Uani 0.515(10) 1 d PDU A 2
H9BA H 0.3242 0.6943 0.3906 0.160 Uiso 0.515(10) 1 calc PR A 2
C10B C 0.212(3) 0.8015(14) 0.4085(18) 0.127(6) Uani 0.515(10) 1 d PDU A 2
H10C H 0.1175 0.8074 0.4266 0.153 Uiso 0.515(10) 1 calc PR A 2
H10D H 0.2190 0.8133 0.3435 0.153 Uiso 0.515(10) 1 calc PR A 2
C11B C 0.345(3) 0.8823(16) 0.4840(16) 0.137(6) Uani 0.515(10) 1 d PDU A 2
H11C H 0.4358 0.8874 0.4558 0.165 Uiso 0.515(10) 1 calc PR A 2
H11D H 0.3331 0.9553 0.4979 0.165 Uiso 0.515(10) 1 calc PR A 2
C12B C 0.364(4) 0.8537(15) 0.5777(16) 0.139(6) Uani 0.515(10) 1 d PDU A 2
H12C H 0.2914 0.8739 0.6159 0.166 Uiso 0.515(10) 1 calc PR A 2
H12D H 0.4640 0.9002 0.6142 0.166 Uiso 0.515(10) 1 calc PR A 2
C13B C 0.349(3) 0.7368(14) 0.5734(16) 0.129(6) Uani 0.515(10) 1 d PDU A 2
H13C H 0.3343 0.7262 0.6379 0.155 Uiso 0.515(10) 1 calc PR A 2
H13D H 0.4437 0.7256 0.5612 0.155 Uiso 0.515(10) 1 calc PR A 2
C14B C 0.225(3) 0.6485(13) 0.4985(17) 0.136(6) Uani 0.515(10) 1 d PDU A 2
H14B H 0.1288 0.6424 0.5215 0.164 Uiso 0.515(10) 1 calc PR A 2


_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 O2 1.901(5) . ?
Cu1 O3 1.902(5) . ?
Cu1 N2 1.905(8) . ?
Cu1 N1 1.908(8) . ?
Cu1 Na1 3.336(3) . ?
Cu2 O5 1.926(5) . ?
Cu2 N3 1.942(7) . ?
Cu2 N10 1.985(6) 2_565 ?
Cu2 N7 1.997(6) . ?
Cu2 Cu3 3.0579(11) . ?
Cu2 Na1 3.392(3) . ?
Cu3 N7 1.950(7) . ?
Cu3 N7 1.950(7) 2_565 ?
Cu3 N10 1.959(6) 2_565 ?
Cu3 N10 1.959(6) . ?
Cu3 Cu2 3.0579(11) 2_565 ?
Na1 O5 2.307(7) . ?
Na1 O3 2.362(6) . ?
Na1 O2 2.377(6) . ?
Na1 O7 2.419(7) . ?
Na1 O1 2.625(8) . ?
Na1 O4 2.686(7) . ?
O1 C2 1.387(11) . ?
O1 C1 1.400(11) . ?
O2 C7 1.331(9) . ?
O3 C21 1.287(9) . ?
O4 C22 1.389(10) . ?
O4 C20 1.402(12) . ?
O5 C23 1.306(11) . ?
O6 C23 1.191(10) . ?
O7 C25 1.395(12) . ?
O7 H7A 0.9300 . ?
N1 C8 1.285(14) . ?
N1 C9B 1.504(15) . ?
N1 C9 1.544(16) . ?
N2 C15 1.292(13) . ?
N2 C14 1.522(15) . ?
N2 C14B 1.558(15) . ?
N3 N4 1.228(10) . ?
N4 N6 1.156(10) . ?
N7 N8 1.203(9) . ?
N8 N9 1.161(10) . ?
N10 N11 1.227(9) . ?
N10 Cu2 1.985(6) 2_565 ?
N11 N12 1.111(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.375(12) . ?
C2 C3 1.383(14) . ?
C3 C4 1.369(18) . ?
C3 H3A 0.9300 . ?
C4 C5 1.33(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.426(16) . ?
C5 H5A 0.9300 . ?
C6 C7 1.411(12) . ?
C6 C8 1.418(16) . ?
C8 H8A 0.9300 . ?
C15 C16 1.365(13) . ?
C15 H15A 0.9300 . ?
C16 C17 1.410(13) . ?
C16 C21 1.450(12) . ?
C17 C18 1.336(16) . ?
C17 H17A 0.9300 . ?
C18 C19 1.397(16) . ?
C18 H18A 0.9300 . ?
C19 C20 1.365(14) . ?
C19 H19A 0.9300 . ?
C20 C21 1.398(12) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.521(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C9 C14 1.492(14) . ?
C9 C10 1.497(14) . ?
C9 H9A 0.9800 . ?
C10 C11 1.506(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.498(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.485(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.473(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9800 . ?
C9B C10B 1.479(14) . ?
C9B C14B 1.480(14) . ?
C9B H9BA 0.9800 . ?
C10B C11B 1.501(15) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B C12B 1.469(14) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B C13B 1.479(14) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B C14B 1.487(14) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B H14B 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
O2 Cu1 O3 87.6(2) . . ?
O2 Cu1 N2 173.7(4) . . ?
O3 Cu1 N2 93.8(3) . . ?
O2 Cu1 N1 93.2(3) . . ?
O3 Cu1 N1 175.2(4) . . ?
N2 Cu1 N1 84.9(4) . . ?
O2 Cu1 Na1 44.20(17) . . ?
O3 Cu1 Na1 43.75(18) . . ?
N2 Cu1 Na1 137.5(3) . . ?
N1 Cu1 Na1 137.4(3) . . ?
O5 Cu2 N3 94.4(3) . . ?
O5 Cu2 N10 97.7(2) . 2_565 ?
N3 Cu2 N10 167.4(3) . 2_565 ?
O5 Cu2 N7 174.6(3) . . ?
N3 Cu2 N7 91.1(3) . . ?
N10 Cu2 N7 76.9(3) 2_565 . ?
O5 Cu2 Cu3 136.10(17) . . ?
N3 Cu2 Cu3 128.6(2) . . ?
N10 Cu2 Cu3 38.86(19) 2_565 . ?
N7 Cu2 Cu3 38.7(2) . . ?
O5 Cu2 Na1 40.8(2) . . ?
N3 Cu2 Na1 89.2(2) . . ?
N10 Cu2 Na1 97.7(2) 2_565 . ?
N7 Cu2 Na1 139.9(2) . . ?
Cu3 Cu2 Na1 120.67(7) . . ?
N7 Cu3 N7 179.999(1) . 2_565 ?
N7 Cu3 N10 78.6(3) . 2_565 ?
N7 Cu3 N10 101.4(3) 2_565 2_565 ?
N7 Cu3 N10 101.4(3) . . ?
N7 Cu3 N10 78.6(3) 2_565 . ?
N10 Cu3 N10 179.999(1) 2_565 . ?
N7 Cu3 Cu2 140.22(19) . 2_565 ?
N7 Cu3 Cu2 39.78(19) 2_565 2_565 ?
N10 Cu3 Cu2 140.53(19) 2_565 2_565 ?
N10 Cu3 Cu2 39.47(19) . 2_565 ?
N7 Cu3 Cu2 39.78(19) . . ?
N7 Cu3 Cu2 140.22(19) 2_565 . ?
N10 Cu3 Cu2 39.46(19) 2_565 . ?
N10 Cu3 Cu2 140.54(19) . . ?
Cu2 Cu3 Cu2 180.0 2_565 . ?
O5 Na1 O3 96.6(2) . . ?
O5 Na1 O2 81.9(2) . . ?
O3 Na1 O2 67.5(2) . . ?
O5 Na1 O7 106.9(3) . . ?
O3 Na1 O7 139.5(3) . . ?
O2 Na1 O7 147.0(3) . . ?
O5 Na1 O1 97.0(2) . . ?
O3 Na1 O1 123.9(3) . . ?
O2 Na1 O1 61.1(2) . . ?
O7 Na1 O1 86.0(3) . . ?
O5 Na1 O4 104.7(2) . . ?
O3 Na1 O4 60.5(2) . . ?
O2 Na1 O4 128.0(2) . . ?
O7 Na1 O4 81.5(3) . . ?
O1 Na1 O4 157.3(3) . . ?
O5 Na1 Cu1 86.07(16) . . ?
O3 Na1 Cu1 33.83(14) . . ?
O2 Na1 Cu1 33.88(13) . . ?
O7 Na1 Cu1 167.0(2) . . ?
O1 Na1 Cu1 93.7(2) . . ?
O4 Na1 Cu1 94.29(19) . . ?
O5 Na1 Cu2 33.03(14) . . ?
O3 Na1 Cu2 82.37(16) . . ?
O2 Na1 Cu2 48.85(15) . . ?
O7 Na1 Cu2 133.5(2) . . ?
O1 Na1 Cu2 80.50(18) . . ?
O4 Na1 Cu2 121.6(2) . . ?
Cu1 Na1 Cu2 59.02(6) . . ?
C2 O1 C1 116.0(9) . . ?
C2 O1 Na1 118.9(6) . . ?
C1 O1 Na1 125.1(8) . . ?
C7 O2 Cu1 125.2(5) . . ?
C7 O2 Na1 128.1(6) . . ?
Cu1 O2 Na1 101.9(2) . . ?
C21 O3 Cu1 126.7(6) . . ?
C21 O3 Na1 130.8(6) . . ?
Cu1 O3 Na1 102.4(3) . . ?
C22 O4 C20 116.8(9) . . ?
C22 O4 Na1 124.6(7) . . ?
C20 O4 Na1 117.3(6) . . ?
C23 O5 Cu2 119.1(6) . . ?
C23 O5 Na1 134.6(6) . . ?
Cu2 O5 Na1 106.2(3) . . ?
C25 O7 Na1 128.4(8) . . ?
C25 O7 H7A 115.8 . . ?
Na1 O7 H7A 115.8 . . ?
C8 N1 C9B 118.3(12) . . ?
C8 N1 C9 131.3(13) . . ?
C9B N1 C9 24.9(17) . . ?
C8 N1 Cu1 124.9(9) . . ?
C9B N1 Cu1 115.7(10) . . ?
C9 N1 Cu1 102.8(10) . . ?
C15 N2 C14 115.4(13) . . ?
C15 N2 C14B 123.4(12) . . ?
C14 N2 C14B 35.4(15) . . ?
C15 N2 Cu1 125.0(8) . . ?
C14 N2 Cu1 118.5(11) . . ?
C14B N2 Cu1 106.8(9) . . ?
N4 N3 Cu2 118.6(6) . . ?
N6 N4 N3 177.0(10) . . ?
N8 N7 Cu3 132.7(6) . . ?
N8 N7 Cu2 125.4(6) . . ?
Cu3 N7 Cu2 101.6(3) . . ?
N9 N8 N7 178.3(9) . . ?
N11 N10 Cu3 126.4(5) . . ?
N11 N10 Cu2 129.9(6) . 2_565 ?
Cu3 N10 Cu2 101.7(3) . 2_565 ?
N12 N11 N10 179.1(13) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 120.4(12) . . ?
C7 C2 O1 113.2(8) . . ?
C3 C2 O1 126.4(12) . . ?
C4 C3 C2 119.0(14) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C5 C4 C3 123.3(16) . . ?
C5 C4 H4A 118.4 . . ?
C3 C4 H4A 118.4 . . ?
C4 C5 C6 118.5(16) . . ?
C4 C5 H5A 120.8 . . ?
C6 C5 H5A 120.8 . . ?
C7 C6 C8 123.2(10) . . ?
C7 C6 C5 118.9(12) . . ?
C8 C6 C5 117.9(13) . . ?
O2 C7 C2 118.2(8) . . ?
O2 C7 C6 122.3(9) . . ?
C2 C7 C6 119.5(10) . . ?
N1 C8 C6 126.2(11) . . ?
N1 C8 H8A 116.9 . . ?
C6 C8 H8A 116.9 . . ?
N2 C15 C16 128.3(11) . . ?
N2 C15 H15A 115.9 . . ?
C16 C15 H15A 115.9 . . ?
C15 C16 C17 119.9(11) . . ?
C15 C16 C21 121.4(9) . . ?
C17 C16 C21 118.7(10) . . ?
C18 C17 C16 122.4(12) . . ?
C18 C17 H17A 118.8 . . ?
C16 C17 H17A 118.8 . . ?
C17 C18 C19 119.6(12) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C20 C19 C18 120.3(12) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C19 C20 C21 122.7(12) . . ?
C19 C20 O4 125.1(12) . . ?
C21 C20 O4 112.2(9) . . ?
O3 C21 C20 119.0(9) . . ?
O3 C21 C16 124.7(9) . . ?
C20 C21 C16 116.3(9) . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O6 C23 O5 123.6(9) . . ?
O6 C23 C24 120.2(10) . . ?
O5 C23 C24 116.2(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C14 C9 C10 100.8(16) . . ?
C14 C9 N1 116(2) . . ?
C10 C9 N1 120.3(18) . . ?
C14 C9 H9A 106.3 . . ?
C10 C9 H9A 106.3 . . ?
N1 C9 H9A 106.3 . . ?
C9 C10 C11 114(2) . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C10 114(2) . . ?
C12 C11 H11A 108.6 . . ?
C10 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 106.0(18) . . ?
C13 C12 H12A 110.5 . . ?
C11 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C14 C13 C12 109(2) . . ?
C14 C13 H13A 110.0 . . ?
C12 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.3 . . ?
C13 C14 C9 111(3) . . ?
C13 C14 N2 93.2(14) . . ?
C9 C14 N2 100.2(15) . . ?
C13 C14 H14A 116.3 . . ?
C9 C14 H14A 116.3 . . ?
N2 C14 H14A 116.3 . . ?
C10B C9B C14B 126(2) . . ?
C10B C9B N1 113.1(15) . . ?
C14B C9B N1 100.5(15) . . ?
C10B C9B H9BA 105.1 . . ?
C14B C9B H9BA 105.1 . . ?
N1 C9B H9BA 105.1 . . ?
C9B C10B C11B 102.3(16) . . ?
C9B C10B H10C 111.3 . . ?
C11B C10B H10C 111.3 . . ?
C9B C10B H10D 111.3 . . ?
C11B C10B H10D 111.3 . . ?
H10C C10B H10D 109.2 . . ?
C12B C11B C10B 115(2) . . ?
C12B C11B H11C 108.5 . . ?
C10B C11B H11C 108.5 . . ?
C12B C11B H11D 108.5 . . ?
C10B C11B H11D 108.5 . . ?
H11C C11B H11D 107.5 . . ?
C11B C12B C13B 118.0(18) . . ?
C11B C12B H12C 107.8 . . ?
C13B C12B H12C 107.8 . . ?
C11B C12B H12D 107.8 . . ?
C13B C12B H12D 107.8 . . ?
H12C C12B H12D 107.1 . . ?
C12B C13B C14B 117.1(17) . . ?
C12B C13B H13C 108.0 . . ?
C14B C13B H13C 108.0 . . ?
C12B C13B H13D 108.0 . . ?
C14B C13B H13D 108.0 . . ?
H13C C13B H13D 107.3 . . ?
C9B C14B C13B 103.2(18) . . ?
C9B C14B N2 108.6(16) . . ?
C13B C14B N2 117.1(16) . . ?
C9B C14B H14B 109.2 . . ?
C13B C14B H14B 109.2 . . ?
N2 C14B H14B 109.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O6 0.93 1.94 2.780(10) 149.9 2
C9 H9A N9 0.98 2.58 3.33(3) 133.3 .

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.69
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.087
