# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_L1
_database_code_depnum_ccdc_archive 'CCDC 2151370'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_audit_creation_date             2020-11-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl), C38 H34 N2 O16, 4(H2 O)'
_chemical_formula_sum            'C38 H42 Cl2 N2 O20'
_chemical_formula_weight         917.63
_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'
Cl Cl 0.1484 0.1585 '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'

_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                   6.8800(14)
_cell_length_b                   11.900(2)
_cell_length_c                   15.690(3)
_cell_angle_alpha                109.77(3)
_cell_angle_beta                 100.53(3)
_cell_angle_gamma                96.70(3)
_cell_volume                     1166.1(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4607
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.371
_cell_measurement_theta_min      1.853
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   0.4346
_exptl_transmission_factor_min   0.3694
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46771
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.853
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4607
_reflns_number_total             4712
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4712
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.060
_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)+(0.0754P)²+0.6189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1283
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 Cl1_$2-H9B
 2.25 with sigma of 0.02
3.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
3.b Ternary CH refined with riding coordinates:
 N1(H1A)
3.c Secondary CH2 refined with riding coordinates:
 C1(H1B,H1C), C2(H2A,H2B), C3(H3A,H3B)
3.d Aromatic/amide H refined with riding coordinates:
 C5(H5A), C7(H7A), C9(H9), C13(H13), C15(H15), C17(H17)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O5(H5), O7(H7)
;
_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
Cl1 Cl 1.10562(6) 1.11629(3) 0.63818(3) 0.03325(13) Uani 1 1 d . . . . .
O1 O 1.1278(2) 1.04964(11) 0.87426(9) 0.0360(3) Uani 1 1 d . . . . .
H1 H 1.188327 1.093834 0.927508 0.054 Uiso 1 1 calc R U . . .
O2 O 1.14724(19) 0.90486(11) 0.93523(8) 0.0334(3) Uani 1 1 d . . . . .
O3 O 0.8691(2) 0.48760(10) 0.75422(9) 0.0328(3) Uani 1 1 d . . . . .
H3 H 0.847411 0.414878 0.745532 0.049 Uiso 1 1 calc R U . . .
O4 O 0.66352(18) 0.42454(10) 0.61105(8) 0.0302(3) Uani 1 1 d . . . . .
O5 O 0.61008(19) 0.95954(10) 0.90909(8) 0.0318(3) Uani 1 1 d . . . . .
H5 H 0.687383 0.996046 0.960383 0.048 Uiso 1 1 calc R U . . .
O6 O 0.6277(2) 0.80063(11) 0.95410(8) 0.0343(3) Uani 1 1 d . . . . .
O7 O 0.28677(18) 0.38940(10) 0.70747(8) 0.0288(3) Uani 1 1 d . . . . .
H7 H 0.242798 0.315858 0.685861 0.043 Uiso 1 1 calc R U . . .
O8 O 0.11301(18) 0.37885(10) 0.56805(8) 0.0280(3) Uani 1 1 d . . . . .
N1 N 0.47926(19) 0.89026(11) 0.56545(8) 0.0212(3) Uani 1 1 d . . . . .
H1A H 0.528504 0.956776 0.626277 0.025 Uiso 1 1 calc R U . . .
C1 C 0.4207(2) 0.94474(13) 0.49230(10) 0.0235(3) Uani 1 1 d . . . . .
H1B H 0.291512 0.968951 0.495286 0.028 Uiso 1 1 calc R U . . .
H1C H 0.407000 0.884049 0.430805 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2878(2) 0.81234(13) 0.56748(10) 0.0214(3) Uani 1 1 d . . . . .
H2A H 0.187904 0.863023 0.579943 0.026 Uiso 1 1 calc R U . . .
H2B H 0.234229 0.749001 0.506342 0.026 Uiso 1 1 calc R U . . .
C3 C 0.6504(2) 0.82188(14) 0.54423(10) 0.0240(3) Uani 1 1 d . . . . .
H3A H 0.596838 0.747742 0.489924 0.029 Uiso 1 1 calc R U . . .
H3B H 0.750026 0.871817 0.528982 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3192(2) 0.75351(13) 0.63942(10) 0.0191(3) Uani 1 1 d . . . . .
C5 C 0.2546(2) 0.62821(13) 0.61306(10) 0.0190(3) Uani 1 1 d . . . . .
H5A H 0.187599 0.581472 0.551670 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2903(2) 0.57259(13) 0.67878(10) 0.0198(3) Uani 1 1 d . . . . .
C7 C 0.3921(2) 0.64102(13) 0.77114(10) 0.0205(3) Uani 1 1 d . . . . .
H7A H 0.419419 0.603557 0.814097 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4524(2) 0.76694(13) 0.79791(10) 0.0206(3) Uani 1 1 d . . . . .
C9 C 0.4123(2) 0.82270(13) 0.73300(10) 0.0201(3) Uani 1 1 d . . . . .
H9 H 0.447907 0.906837 0.752193 0.024 Uiso 1 1 calc R U . . .
C10 C 0.2197(2) 0.43764(13) 0.64503(10) 0.0219(3) Uani 1 1 d . . . . .
C11 C 0.5701(2) 0.84401(14) 0.89472(10) 0.0241(3) Uani 1 1 d . . . . .
C12 C 0.7527(2) 0.78948(13) 0.62419(10) 0.0208(3) Uani 1 1 d . . . . .
C13 C 0.7256(2) 0.66800(13) 0.61584(10) 0.0200(3) Uani 1 1 d . . . . .
H13 H 0.650012 0.607925 0.560430 0.024 Uiso 1 1 calc R U . . .
C14 C 0.8111(2) 0.63564(13) 0.68993(10) 0.0200(3) Uani 1 1 d . . . . .
C15 C 0.9264(2) 0.72540(13) 0.77278(10) 0.0207(3) Uani 1 1 d . . . . .
H15 H 0.981471 0.704421 0.822689 0.025 Uiso 1 1 calc R U . . .
C16 C 0.9589(2) 0.84660(13) 0.78050(10) 0.0211(3) Uani 1 1 d . . . . .
C17 C 0.8732(2) 0.87936(13) 0.70613(10) 0.0217(3) Uani 1 1 d . . . . .
H17 H 0.896498 0.960225 0.711287 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7717(2) 0.50475(14) 0.67986(11) 0.0233(3) Uani 1 1 d . . . . .
C19 C 1.0865(2) 0.93832(14) 0.86996(11) 0.0239(3) Uani 1 1 d . . . . .
O9 O 0.5336(2) 1.09085(11) 0.72661(9) 0.0377(3) Uani 1 1 d G . . . .
H9A H 0.625615 1.154564 0.751008 0.057 Uiso 1 1 d G U . . .
H9B H 0.425084 1.117387 0.717797 0.057 Uiso 1 1 d DG U . . .
O10 O 0.8703(2) 0.26952(13) 0.77064(12) 0.0467(4) Uani 1 1 d G . . . .
H10A H 0.944216 0.291490 0.825418 0.070 Uiso 1 1 d G U . . .
H10B H 0.940679 0.232165 0.735274 0.070 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8200 . ?
O1 C19 1.298(2) . ?
O2 C19 1.241(2) . ?
O3 H3 0.8200 . ?
O3 C18 1.326(2) . ?
O4 C18 1.214(2) . ?
O5 H5 0.8200 . ?
O5 C11 1.302(2) . ?
O6 C11 1.237(2) . ?
O7 H7 0.8200 . ?
O7 C10 1.3338(19) . ?
O8 C10 1.213(2) . ?
N1 H1A 0.9800 . ?
N1 C1 1.5151(18) . ?
N1 C2 1.5315(19) . ?
N1 C3 1.531(2) . ?
C1 C1 1.527(3) 2_676 ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C4 1.514(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C12 1.512(2) . ?
C4 C5 1.397(2) . ?
C4 C9 1.400(2) . ?
C5 H5A 0.9300 . ?
C5 C6 1.403(2) . ?
C6 C7 1.397(2) . ?
C6 C10 1.498(2) . ?
C7 H7A 0.9300 . ?
C7 C8 1.400(2) . ?
C8 C9 1.397(2) . ?
C8 C11 1.496(2) . ?
C9 H9 0.9300 . ?
C12 C13 1.393(2) . ?
C12 C17 1.399(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.397(2) . ?
C14 C15 1.395(2) . ?
C14 C18 1.498(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(2) . ?
C16 C17 1.404(2) . ?
C16 C19 1.490(2) . ?
C17 H17 0.9300 . ?
O9 H9A 0.8516 . ?
O9 H9B 0.8502 . ?
O10 H10A 0.8502 . ?
O10 H10B 0.8495 . ?

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
C19 O1 H1 109.5 . . ?
C18 O3 H3 109.5 . . ?
C11 O5 H5 109.5 . . ?
C10 O7 H7 109.5 . . ?
C1 N1 H1A 108.4 . . ?
C1 N1 C2 107.35(11) . . ?
C1 N1 C3 109.33(11) . . ?
C2 N1 H1A 108.4 . . ?
C3 N1 H1A 108.4 . . ?
C3 N1 C2 114.91(11) . . ?
N1 C1 C1 110.73(15) . 2_676 ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
C1 C1 H1B 109.5 2_676 . ?
C1 C1 H1C 109.5 2_676 . ?
H1B C1 H1C 108.1 . . ?
N1 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C2 N1 114.14(12) . . ?
C4 C2 H2A 108.7 . . ?
C4 C2 H2B 108.7 . . ?
N1 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C12 C3 N1 113.39(12) . . ?
C12 C3 H3A 108.9 . . ?
C12 C3 H3B 108.9 . . ?
C5 C4 C2 120.12(13) . . ?
C5 C4 C9 118.80(13) . . ?
C9 C4 C2 121.08(13) . . ?
C4 C5 H5A 119.8 . . ?
C4 C5 C6 120.30(13) . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C10 117.27(13) . . ?
C7 C6 C5 120.73(13) . . ?
C7 C6 C10 121.98(14) . . ?
C6 C7 H7A 120.6 . . ?
C6 C7 C8 118.86(14) . . ?
C8 C7 H7A 120.6 . . ?
C7 C8 C11 121.19(14) . . ?
C9 C8 C7 120.38(13) . . ?
C9 C8 C11 118.35(13) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 C4 120.81(13) . . ?
C8 C9 H9 119.6 . . ?
O7 C10 C6 113.42(13) . . ?
O8 C10 O7 123.84(13) . . ?
O8 C10 C6 122.74(14) . . ?
O5 C11 C8 113.62(13) . . ?
O6 C11 O5 123.74(14) . . ?
O6 C11 C8 122.61(14) . . ?
C13 C12 C3 119.22(13) . . ?
C13 C12 C17 119.70(14) . . ?
C17 C12 C3 121.08(13) . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.60(13) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C18 119.12(13) . . ?
C15 C14 C13 119.84(13) . . ?
C15 C14 C18 121.02(13) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.78(14) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.48(13) . . ?
C15 C16 C19 117.46(14) . . ?
C17 C16 C19 122.05(13) . . ?
C12 C17 C16 119.54(13) . . ?
C12 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
O3 C18 C14 112.13(13) . . ?
O4 C18 O3 124.56(14) . . ?
O4 C18 C14 123.31(14) . . ?
O1 C19 C16 117.08(14) . . ?
O2 C19 O1 123.92(14) . . ?
O2 C19 C16 119.00(14) . . ?
H9A O9 H9B 104.4 . . ?
H10A O10 H10B 104.6 . . ?

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
_geom_hbond_publ_flag
O1 H1 O6 0.82 1.95 2.767(2) 170.5 2_777 yes
O3 H3 O10 0.82 1.92 2.6940(19) 157.9 . yes
O5 H5 O2 0.82 1.75 2.564(2) 170.5 2_777 yes
N1 H1A O9 0.98 1.81 2.756(2) 160.0 . yes
O9 H9A O10 0.85 1.95 2.763(2) 160.4 1_565 yes

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
N1 C2 C4 C5 -127.48(14) . . . . ?
N1 C2 C4 C9 52.69(18) . . . . ?
N1 C3 C12 C13 110.08(15) . . . . ?
N1 C3 C12 C17 -69.83(18) . . . . ?
C1 N1 C2 C4 -178.42(12) . . . . ?
C1 N1 C3 C12 166.47(12) . . . . ?
C2 N1 C1 C1 160.51(16) . . . 2_676 ?
C2 N1 C3 C12 -72.78(16) . . . . ?
C2 C4 C5 C6 177.55(13) . . . . ?
C2 C4 C9 C8 -175.91(13) . . . . ?
C3 N1 C1 C1 -74.24(19) . . . 2_676 ?
C3 N1 C2 C4 59.75(16) . . . . ?
C3 C12 C13 C14 -177.29(13) . . . . ?
C3 C12 C17 C16 177.29(13) . . . . ?
C4 C5 C6 C7 -0.5(2) . . . . ?
C4 C5 C6 C10 -178.98(13) . . . . ?
C5 C4 C9 C8 4.3(2) . . . . ?
C5 C6 C7 C8 2.1(2) . . . . ?
C5 C6 C10 O7 170.00(13) . . . . ?
C5 C6 C10 O8 -9.6(2) . . . . ?
C6 C7 C8 C9 -0.4(2) . . . . ?
C6 C7 C8 C11 -177.20(13) . . . . ?
C7 C6 C10 O7 -8.4(2) . . . . ?
C7 C6 C10 O8 171.99(14) . . . . ?
C7 C8 C9 C4 -2.7(2) . . . . ?
C7 C8 C11 O5 -178.41(14) . . . . ?
C7 C8 C11 O6 3.4(2) . . . . ?
C9 C4 C5 C6 -2.6(2) . . . . ?
C9 C8 C11 O5 4.8(2) . . . . ?
C9 C8 C11 O6 -173.38(15) . . . . ?
C10 C6 C7 C8 -179.56(13) . . . . ?
C11 C8 C9 C4 174.09(13) . . . . ?
C12 C13 C14 C15 -0.7(2) . . . . ?
C12 C13 C14 C18 177.48(13) . . . . ?
C13 C12 C17 C16 -2.6(2) . . . . ?
C13 C14 C15 C16 -1.2(2) . . . . ?
C13 C14 C18 O3 177.48(13) . . . . ?
C13 C14 C18 O4 -2.3(2) . . . . ?
C14 C15 C16 C17 1.2(2) . . . . ?
C14 C15 C16 C19 -178.87(13) . . . . ?
C15 C14 C18 O3 -4.4(2) . . . . ?
C15 C14 C18 O4 175.89(14) . . . . ?
C15 C16 C17 C12 0.7(2) . . . . ?
C15 C16 C19 O1 175.24(14) . . . . ?
C15 C16 C19 O2 -4.5(2) . . . . ?
C17 C12 C13 C14 2.6(2) . . . . ?
C17 C16 C19 O1 -4.8(2) . . . . ?
C17 C16 C19 O2 175.42(14) . . . . ?
C18 C14 C15 C16 -179.36(13) . . . . ?
C19 C16 C17 C12 -179.20(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.586 0.500 1.000 222.9 55.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_4
_database_code_depnum_ccdc_archive 'CCDC 2151377'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_audit_creation_date             2021-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H28.733 Cu2.4 N2 O16.8, C4 H16 N2'
_chemical_formula_sum            'C44 H44.73 Cu2.40 N4 O16.80'
_chemical_formula_weight         1050.86
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           53
_space_group_name_H-M_alt        'P m n a'
_space_group_name_Hall           '-P 2ac 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x-1/2, -y, z-1/2'
'-x, y, z'

_cell_length_a                   42.6882(13)
_cell_length_b                   14.5716(6)
_cell_length_c                   26.9781(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16781.3(11)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    8453
_cell_measurement_temperature    122.99(11)
_cell_measurement_theta_max      76.842
_cell_measurement_theta_min      3.276
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6489
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.34061
_diffrn_reflns_av_R_equivalents  0.1462
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            83977
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.842
_diffrn_reflns_theta_min         3.276
_diffrn_ambient_temperature      122.99(11)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8453
_reflns_number_total             17485
_reflns_special_details          
;Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file.Ã?
_reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.394
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.488
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         17485
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.2532
_refine_ls_R_factor_gt           0.1797
_refine_ls_restrained_S_all      1.488
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4363
_refine_ls_wR_factor_ref         0.4904
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C42-C41
 1.47 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(C49A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(C44B) \\sim Ueq, Uanis(C44A) \\sim Ueq, Uanis(C49A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: Cu5A(0.75) O26(0.75) H2(0.6) H1(0.6) C53(0.5) H53A(0.5) H53B(0.5)
 C52(0.5) H52A(0.5) H52B(0.5) C51(0.5) H51A(0.5) H51B(0.5) C50(0.5) H50A(0.5)
 H50B(0.5) H43(0.5) H43A(0.5) C45A(0.5) H45A(0.5) C56A(0.5) H56A(0.5) C55A(0.5)
 C62A(0.5) H62A(0.5) C54A(0.5) H54A(0.5) H54B(0.5) C49A(0.5) H49A(0.5)
 H49B(0.5) Cu2A(0.45) O25(0.45) H25A(0.9) C56B(0.5) H56B(0.5) C55B(0.5)
 C62B(0.5) H62B(0.5) C49B(0.5) H49C(0.5) H49D(0.5) H8A(0.5) H8B(0.5) H69B(0.5)
 H69C(0.5) H70A(0.5) H70B(0.5) H70C(0.5) H6A(0.5) H6B(0.5) H63A(0.5) H63B(0.5)
 H63C(0.5) H64A(0.5) H64B(0.5) H64C(0.5) Cu5B(0.125) Cu2B(0.025) C45B(0.5)
 H45B(0.5) C44A(0.5) C44B(0.5)
5.a Ternary CH refined with riding coordinates:
 N2(H2), N1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B), C32(H32A,H32B), C53(H53A,H53B), C52(H52A,H52B),
  C51(H51A,H51B), C50(H50A,H50B), C54A(H54A,H54B), C49A(H49A,H49B), C49B(H49C,
 H49D), N8(H8A,H8B), N6(H6A,H6B), N5(H5A,H5B), N7(H7A,H7B)
5.c Me refined with riding coordinates:
 C69(H69A,H69B,H69C)
5.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C5(H5), C12(H12), C15(H15), C18(H18), C25(H25), C28(H28),
 C31(H31), C34(H34), C37(H37), C40(H40), C59(H59), C43(H43), C43(H43A),
 C48(H48), C45A(H45A), C56A(H56A), C62A(H62A), C56B(H56B), C62B(H62B),
 C45B(H45B)
5.e Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C)
5.f Idealised tetrahedral OH refined as rotating group:
 O25(H25A)
;
_atom_sites_solution_hydrogens   geom
_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
Cu6 Cu 0.41649(2) 0.74916(7) 0.73643(5) 0.0523(4) Uani 1 1 d . . . . .
Cu4 Cu 0.500000 0.500000 0.500000 0.0726(7) Uani 1 4 d S T P . .
Cu3 Cu 0.250000 0.76976(12) 0.750000 0.0654(5) Uani 1 2 d S T P . .
Cu1 Cu 0.17134(5) 0.000000 1.000000 0.0824(7) Uani 1 2 d S T P . .
Cu5A Cu 0.33799(4) 0.58864(13) 0.99219(7) 0.0693(5) Uani 0.75 1 d . . P A 1
O16 O 0.36898(14) 0.6368(5) 0.7007(3) 0.0785(19) Uani 1 1 d . . . . .
O24 O 0.6226(2) 0.1542(7) 0.5303(4) 0.118(3) Uani 1 1 d . . . . .
O23 O 0.63911(16) 0.0122(6) 0.5517(3) 0.091(2) Uani 1 1 d . . . . .
O22 O 0.58833(15) -0.1564(5) 0.6862(3) 0.0759(18) Uani 1 1 d . . . . .
O21 O 0.53824(16) -0.1284(5) 0.6995(3) 0.089(2) Uani 1 1 d . . . . .
O20 O 0.46309(13) 0.6234(5) 0.7740(3) 0.085(2) Uani 1 1 d . . . . .
O19 O 0.41213(13) 0.6566(5) 0.7864(3) 0.0765(19) Uani 1 1 d . . . . .
O18 O 0.3692(2) 0.5508(8) 0.9425(3) 0.118(3) Uani 1 1 d . . . . .
O17 O 0.3731(2) 0.4021(7) 0.9593(3) 0.117(3) Uani 1 1 d . . . . .
O15 O 0.42035(14) 0.6531(4) 0.6858(2) 0.0697(16) Uani 1 1 d . . . . .
O5 O 0.46761(18) 0.0977(5) 0.9561(3) 0.090(2) Uani 1 1 d . . . . .
O6 O 0.46793(19) -0.0534(5) 0.9431(3) 0.091(2) Uani 1 1 d . . . . .
O7 O 0.42132(16) -0.1578(4) 0.7880(2) 0.0744(17) Uani 1 1 d . . . . .
O8 O 0.37230(15) -0.1158(5) 0.7754(3) 0.086(2) Uani 1 1 d . . . . .
O2 O 0.2214(2) 0.1533(7) 0.9726(4) 0.123(3) Uani 1 1 d . . . . .
O1 O 0.20309(19) 0.0163(8) 0.9481(3) 0.116(3) Uani 1 1 d . . . . .
O3 O 0.24745(14) -0.1375(5) 0.8017(3) 0.0812(19) Uani 1 1 d . . . . .
O4 O 0.29737(15) -0.1182(5) 0.7869(3) 0.096(3) Uani 1 1 d . . . . .
O12 O 0.29374(16) 0.6315(6) 0.7144(4) 0.116(3) Uani 1 1 d . . . . .
O11 O 0.24495(18) 0.6784(6) 0.7003(3) 0.111(3) Uani 1 1 d . . . . .
O10 O 0.1964(2) 0.5524(7) 0.5543(4) 0.115(3) Uani 1 1 d . . . . .
O9 O 0.1947(2) 0.4009(7) 0.5444(3) 0.112(3) Uani 1 1 d . . . . .
O13 O 0.4475(2) 0.3483(6) 0.5268(3) 0.099(2) Uani 1 1 d . . . . .
O14 O 0.46796(17) 0.4821(5) 0.5502(3) 0.0834(19) Uani 1 1 d . . . . .
O26 O 0.3363(2) 0.7315(9) 0.9723(5) 0.109(4) Uani 0.75 1 d . U P . .
N2 N 0.3248(2) 0.3141(6) 0.6559(4) 0.083(2) Uani 1 1 d . . . . .
H2 H 0.326912 0.364689 0.679607 0.099 Uiso 0.6 1 calc R U P . .
N1 N 0.3429(2) 0.1998(6) 0.8400(4) 0.081(2) Uani 1 1 d . . . . .
H1 H 0.340622 0.148843 0.816535 0.097 Uiso 0.6 1 calc R U P . .
N4 N 0.500000 0.1954(7) 0.6546(5) 0.070(3) Uani 1 2 d S T P . .
N3 N 0.500000 0.3120(8) 0.8383(5) 0.082(3) Uani 1 2 d S T P . .
C7 C 0.2735(2) -0.0942(7) 0.8080(5) 0.084(3) Uani 1 1 d . . . . .
C6 C 0.2736(2) -0.0165(8) 0.8447(5) 0.092(4) Uani 1 1 d . . . . .
C8 C 0.2483(2) -0.0054(8) 0.8779(4) 0.085(3) Uani 1 1 d . . . . .
H8 H 0.231224 -0.044988 0.877571 0.102 Uiso 1 1 calc R U . . .
C2 C 0.2501(3) 0.0676(8) 0.9114(5) 0.089(3) Uani 1 1 d . . . . .
C1 C 0.2227(3) 0.0815(9) 0.9482(5) 0.097(4) Uani 1 1 d . . . . .
C3 C 0.2751(3) 0.1238(8) 0.9134(5) 0.095(4) Uani 1 1 d . . . . .
H3 H 0.275060 0.172954 0.935374 0.115 Uiso 1 1 calc R U . . .
C4 C 0.3006(2) 0.1098(8) 0.8839(4) 0.085(3) Uani 1 1 d . . . . .
C5 C 0.2999(3) 0.0403(9) 0.8480(6) 0.112(5) Uani 1 1 d . . . . .
H5 H 0.316793 0.032084 0.826605 0.134 Uiso 1 1 calc R U . . .
C9 C 0.3326(3) 0.1699(8) 0.8865(5) 0.103(4) Uani 1 1 d . . . . .
H9A H 0.329094 0.222937 0.907540 0.123 Uiso 1 1 calc R U . . .
H9B H 0.348921 0.133078 0.901674 0.123 Uiso 1 1 calc R U . . .
C10 C 0.3766(3) 0.2192(8) 0.8459(6) 0.103(4) Uani 1 1 d . . . . .
H10A H 0.379788 0.262353 0.872810 0.124 Uiso 1 1 calc R U . . .
H10B H 0.384940 0.245736 0.815742 0.124 Uiso 1 1 calc R U . . .
C11 C 0.3935(3) 0.1261(11) 0.8577(5) 0.116(5) Uani 1 1 d . . . . .
C12 C 0.4165(3) 0.1189(9) 0.8912(4) 0.096(4) Uani 1 1 d . . . . .
H12 H 0.420749 0.168862 0.911599 0.115 Uiso 1 1 calc R U . . .
C13 C 0.4339(2) 0.0412(8) 0.8965(4) 0.076(3) Uani 1 1 d . . . . .
C14 C 0.4584(3) 0.0251(9) 0.9342(4) 0.089(3) Uani 1 1 d . . . . .
C15 C 0.4280(2) -0.0344(7) 0.8647(4) 0.075(3) Uani 1 1 d . . . . .
H15 H 0.439593 -0.088080 0.867847 0.090 Uiso 1 1 calc R U . . .
C16 C 0.4046(2) -0.0278(8) 0.8288(4) 0.077(3) Uani 1 1 d . . . . .
C18 C 0.3881(3) 0.0560(8) 0.8252(5) 0.093(4) Uani 1 1 d . . . . .
H18 H 0.373258 0.063537 0.800244 0.112 Uiso 1 1 calc R U . . .
C17 C 0.3982(2) -0.1048(7) 0.7941(4) 0.076(3) Uani 1 1 d . . . . .
C19 C 0.3254(4) 0.2772(9) 0.8210(6) 0.113(5) Uani 1 1 d . . . . .
H19A H 0.329138 0.330474 0.841705 0.136 Uiso 1 1 calc R U . . .
H19B H 0.303182 0.263491 0.821879 0.136 Uiso 1 1 calc R U . . .
C20 C 0.3356(5) 0.2993(9) 0.7659(6) 0.157(9) Uani 1 1 d . . . . .
H20A H 0.357244 0.319211 0.765423 0.188 Uiso 1 1 calc R U . . .
H20B H 0.322738 0.348670 0.752920 0.188 Uiso 1 1 calc R U . . .
C21 C 0.3315(4) 0.2083(9) 0.7312(5) 0.135(7) Uani 1 1 d . . . . .
H21A H 0.345053 0.159350 0.742914 0.162 Uiso 1 1 calc R U . . .
H21B H 0.310034 0.186823 0.732079 0.162 Uiso 1 1 calc R U . . .
C22 C 0.3412(5) 0.2377(10) 0.6750(7) 0.140(6) Uani 1 1 d . . . . .
H22A H 0.363415 0.251284 0.674323 0.168 Uiso 1 1 calc R U . . .
H22B H 0.337626 0.185709 0.653235 0.168 Uiso 1 1 calc R U . . .
C23 C 0.2908(4) 0.2876(9) 0.6537(6) 0.128(5) Uani 1 1 d . . . . .
H23A H 0.284605 0.259094 0.684621 0.153 Uiso 1 1 calc R U . . .
H23B H 0.287542 0.243733 0.627129 0.153 Uiso 1 1 calc R U . . .
C24 C 0.2703(3) 0.3769(10) 0.6441(5) 0.105(4) Uani 1 1 d . . . . .
C25 C 0.2441(3) 0.3858(10) 0.6071(4) 0.103(4) Uani 1 1 d . . . . .
H25 H 0.238085 0.336018 0.587743 0.123 Uiso 1 1 calc R U . . .
C26 C 0.2299(3) 0.4661(10) 0.6026(5) 0.095(3) Uani 1 1 d . . . . .
C27 C 0.2041(4) 0.4681(11) 0.5627(5) 0.108(5) Uani 1 1 d . . . . .
C28 C 0.2373(3) 0.5379(9) 0.6303(4) 0.087(3) Uani 1 1 d . . . . .
H28 H 0.226260 0.592191 0.625347 0.105 Uiso 1 1 calc R U . . .
C29 C 0.2601(3) 0.5373(9) 0.6657(5) 0.090(3) Uani 1 1 d . . . . .
C31 C 0.2768(3) 0.4572(9) 0.6721(5) 0.100(4) Uani 1 1 d . . . . .
H31 H 0.292806 0.455692 0.695495 0.120 Uiso 1 1 calc R U . . .
C30 C 0.2671(3) 0.6221(7) 0.6959(4) 0.081(3) Uani 1 1 d . . . . .
C32 C 0.3339(3) 0.3459(8) 0.6094(4) 0.090(3) Uani 1 1 d . . . . .
H32A H 0.317503 0.384322 0.595714 0.108 Uiso 1 1 calc R U . . .
H32B H 0.336916 0.294160 0.587274 0.108 Uiso 1 1 calc R U . . .
C33 C 0.3650(3) 0.4022(8) 0.6129(5) 0.092(3) Uani 1 1 d . . . . .
C34 C 0.3667(3) 0.4755(8) 0.6464(5) 0.101(4) Uani 1 1 d . . . . .
H34 H 0.349673 0.489966 0.666475 0.121 Uiso 1 1 calc R U . . .
C35 C 0.3947(3) 0.5273(8) 0.6492(4) 0.094(4) Uani 1 1 d . . . . .
C37 C 0.4202(2) 0.5104(6) 0.6170(4) 0.069(2) Uani 1 1 d . . . . .
H37 H 0.437211 0.550167 0.617121 0.083 Uiso 1 1 calc R U . . .
C38 C 0.4202(3) 0.4355(8) 0.5853(4) 0.085(3) Uani 1 1 d . . . . .
C40 C 0.3916(3) 0.3792(8) 0.5835(5) 0.097(4) Uani 1 1 d . . . . .
H40 H 0.390889 0.328027 0.562885 0.116 Uiso 1 1 calc R U . . .
C36 C 0.3942(2) 0.6121(7) 0.6813(4) 0.069(2) Uani 1 1 d . . . . .
C39 C 0.4468(3) 0.4174(8) 0.5522(4) 0.082(3) Uani 1 1 d . . . . .
C61 C 0.6220(3) 0.0792(8) 0.5540(4) 0.091(3) Uani 1 1 d . . . . .
C60 C 0.5949(3) 0.0679(9) 0.5910(5) 0.105(4) Uani 1 1 d . . . . .
C59 C 0.5922(2) -0.0090(7) 0.6191(4) 0.074(3) Uani 1 1 d . . . . .
H59 H 0.607260 -0.054747 0.616257 0.089 Uiso 1 1 calc R U . . .
C57 C 0.5667(3) -0.0219(9) 0.6529(5) 0.104(4) Uani 1 1 d . . . . .
C58 C 0.5639(2) -0.1065(7) 0.6816(4) 0.075(3) Uani 1 1 d . . . . .
C53 C 0.5176(5) 0.2705(13) 0.6749(8) 0.079(6) Uani 0.5 1 d . . P B -1
H53A H 0.513119 0.324576 0.655213 0.095 Uiso 0.5 1 calc R U P B -1
H53B H 0.539645 0.256733 0.670923 0.095 Uiso 0.5 1 calc R U P B -1
C52 C 0.5121(5) 0.2937(14) 0.7274(8) 0.082(6) Uani 0.5 1 d . . P B -1
H52A H 0.492646 0.327805 0.730027 0.099 Uiso 0.5 1 calc R U P B -1
H52B H 0.528890 0.333259 0.738776 0.099 Uiso 0.5 1 calc R U P B -1
C51 C 0.5102(4) 0.2050(11) 0.7628(7) 0.071(6) Uani 0.5 1 d . . P B -1
H51A H 0.531066 0.187647 0.773667 0.085 Uiso 0.5 1 calc R U P B -1
H51B H 0.501162 0.153679 0.744906 0.085 Uiso 0.5 1 calc R U P B -1
C50 C 0.4844(7) 0.2359(17) 0.8194(10) 0.116(10) Uani 0.5 1 d . . P B -1
H50A H 0.463186 0.251202 0.809439 0.139 Uiso 0.5 1 calc R U P B -1
H50B H 0.483753 0.186164 0.843300 0.139 Uiso 0.5 1 calc R U P B -1
C43 C 0.4277(4) 0.3930(12) 0.9007(7) 0.147(7) Uani 1 1 d . . . . .
H43 H 0.429567 0.354402 0.927965 0.177 Uiso 0.5 1 calc R U P C 1
H43A H 0.422288 0.336348 0.913940 0.177 Uiso 0.5 1 calc R U P D 2
C42 C 0.4077(2) 0.4625(10) 0.8997(4) 0.091(3) Uani 1 1 d D . . . .
C41 C 0.3811(3) 0.4665(12) 0.9375(5) 0.112(5) Uani 1 1 d D . . . .
C48 C 0.4106(2) 0.5328(8) 0.8648(4) 0.077(3) Uani 1 1 d . . . . .
H48 H 0.396335 0.580898 0.865496 0.092 Uiso 1 1 calc R U . . .
C46 C 0.4344(2) 0.5336(9) 0.8289(5) 0.095(4) Uani 1 1 d . . . . .
C45A C 0.4515(6) 0.445(2) 0.8187(10) 0.084(8) Uani 0.5 1 d . . P B 1
H45A H 0.463805 0.433526 0.790866 0.100 Uiso 0.5 1 calc R U P B 1
C47 C 0.4370(2) 0.6100(7) 0.7936(4) 0.068(2) Uani 1 1 d . . . . .
C56A C 0.5527(4) 0.0626(12) 0.6645(7) 0.062(4) Uani 0.5 1 d . . P B 1
H56A H 0.538872 0.061545 0.691149 0.075 Uiso 0.5 1 calc R U P B 1
C55A C 0.5562(5) 0.1427(13) 0.6432(8) 0.075(5) Uani 0.5 1 d . . P B 1
C62A C 0.5787(5) 0.1491(16) 0.6054(9) 0.082(6) Uani 0.5 1 d . . P B 1
H62A H 0.582814 0.204979 0.590049 0.098 Uiso 0.5 1 calc R U P B 1
C54A C 0.5368(7) 0.2243(14) 0.6541(10) 0.123(12) Uani 0.5 1 d . . P B 1
H54A H 0.540281 0.270921 0.629069 0.148 Uiso 0.5 1 calc R U P B 1
H54B H 0.542573 0.249563 0.686054 0.148 Uiso 0.5 1 calc R U P B 1
C49A C 0.4701(8) 0.294(3) 0.8481(16) 0.152(13) Uani 0.5 1 d . U P B 1
H49A H 0.469440 0.255702 0.877496 0.183 Uiso 0.5 1 calc R U P B 1
H49B H 0.461868 0.257881 0.820896 0.183 Uiso 0.5 1 calc R U P B 1
Cu2A Cu 0.500000 0.08901(14) 1.00897(8) 0.0672(6) Uani 0.9 2 d S T P E 1
O25 O 0.500000 0.2349(9) 1.0283(7) 0.115(5) Uani 0.9 2 d S T P E 1
H25A H 0.482196 0.255406 1.025577 0.172 Uiso 0.9 1 calc R U P E 1
C56B C 0.5359(4) 0.0300(13) 0.6405(7) 0.067(5) Uani 0.5 1 d . . P B 2
H56B H 0.517035 0.010240 0.653873 0.080 Uiso 0.5 1 calc R U P B 2
C55B C 0.5366(5) 0.1031(12) 0.6105(7) 0.063(4) Uani 0.5 1 d . . P B 2
C62B C 0.5627(6) 0.1185(14) 0.5824(8) 0.079(6) Uani 0.5 1 d . . P B 2
H62B H 0.561408 0.161127 0.556765 0.095 Uiso 0.5 1 calc R U P B 2
C54B C 0.500000 0.1619(10) 0.6062(6) 0.110(7) Uani 1 2 d S T P B 2
C49B C 0.4869(5) 0.3478(14) 0.8881(7) 0.090(7) Uani 0.5 1 d . . P B 2
H49C H 0.480278 0.296358 0.908405 0.108 Uiso 0.5 1 calc R U P B 2
H49D H 0.503214 0.380508 0.905863 0.108 Uiso 0.5 1 calc R U P B 2
N8 N 0.500000 0.6210(10) 0.6896(6) 0.126(6) Uani 1 2 d S T P . .
H8A H 0.483297 0.631377 0.708526 0.151 Uiso 0.5 1 calc R U P . .
H8B H 0.516703 0.631377 0.708526 0.151 Uiso 0.5 1 calc R U P . .
C69 C 0.500000 0.5236(9) 0.6787(5) 0.069(3) Uani 1 2 d S T P . .
H69A H 0.500000 0.489478 0.709182 0.103 Uiso 0.5 1 calc R U P F -1
H69B H 0.481638 0.508331 0.659899 0.103 Uiso 0.5 1 calc R U P F -1
H69C H 0.518362 0.508331 0.659899 0.103 Uiso 0.5 1 calc R U P F -1
C70 C 0.500000 0.6839(11) 0.6559(6) 0.091(5) Uani 1 2 d S T P . .
H70A H 0.481949 0.722412 0.660068 0.136 Uiso 0.5 1 calc R U P G -1
H70B H 0.499393 0.655762 0.623751 0.136 Uiso 0.5 1 calc R U P G -1
H70C H 0.518658 0.720243 0.658886 0.136 Uiso 0.5 1 calc R U P G -1
N6 N 0.500000 -0.1294(9) 0.7841(5) 0.121(6) Uani 1 2 d S T P . .
H6A H 0.483275 -0.140157 0.765264 0.145 Uiso 0.5 1 calc R U P . .
H6B H 0.516725 -0.140157 0.765264 0.145 Uiso 0.5 1 calc R U P . .
C63 C 0.500000 -0.1928(10) 0.8199(6) 0.077(4) Uani 1 2 d S T P . .
H63A H 0.488936 -0.169724 0.848225 0.115 Uiso 0.5 1 calc R U P H -1
H63B H 0.521196 -0.206862 0.829023 0.115 Uiso 0.5 1 calc R U P H -1
H63C H 0.489868 -0.247415 0.808055 0.115 Uiso 0.5 1 calc R U P H -1
C64 C 0.500000 -0.0335(11) 0.7950(6) 0.087(4) Uani 1 2 d S T P . .
H64A H 0.495025 -0.024468 0.829390 0.131 Uiso 0.5 1 calc R U P I -1
H64B H 0.484638 -0.003137 0.774858 0.131 Uiso 0.5 1 calc R U P I -1
H64C H 0.520337 -0.008355 0.788197 0.131 Uiso 0.5 1 calc R U P I -1
N5 N 0.3316(4) -0.1121(9) 0.6974(4) 0.143(6) Uani 1 1 d . . . . .
H5A H 0.349070 -0.121173 0.714669 0.172 Uiso 1 1 calc R U . . .
H5B H 0.315610 -0.120373 0.718180 0.172 Uiso 1 1 calc R U . . .
C65 C 0.3300(2) -0.1758(8) 0.6637(5) 0.095(4) Uani 1 1 d . . . . .
H65A H 0.328133 -0.147908 0.631587 0.143 Uiso 1 1 calc R U . . .
H65B H 0.312018 -0.213809 0.669790 0.143 Uiso 1 1 calc R U . . .
H65C H 0.348605 -0.212643 0.664826 0.143 Uiso 1 1 calc R U . . .
C66 C 0.3312(2) -0.0163(8) 0.6817(5) 0.097(4) Uani 1 1 d . . . . .
H66A H 0.348808 -0.004630 0.660530 0.145 Uiso 1 1 calc R U . . .
H66B H 0.332314 0.022783 0.710293 0.145 Uiso 1 1 calc R U . . .
H66C H 0.312148 -0.004002 0.663934 0.145 Uiso 1 1 calc R U . . .
N7 N 0.3351(3) 0.6363(7) 0.7894(4) 0.129(5) Uani 1 1 d . . . . .
H7A H 0.351166 0.647492 0.769278 0.155 Uiso 1 1 calc R U . . .
H7B H 0.317715 0.647602 0.772301 0.155 Uiso 1 1 calc R U . . .
C67 C 0.3355(2) 0.5377(7) 0.8009(5) 0.086(3) Uani 1 1 d . . . . .
H67A H 0.316267 0.510261 0.789829 0.129 Uiso 1 1 calc R U . . .
H67B H 0.337610 0.529287 0.835986 0.129 Uiso 1 1 calc R U . . .
H67C H 0.352817 0.509222 0.784215 0.129 Uiso 1 1 calc R U . . .
C68 C 0.3365(3) 0.6984(7) 0.8268(5) 0.093(4) Uani 1 1 d . . . . .
H68A H 0.318683 0.738553 0.824986 0.140 Uiso 1 1 calc R U . . .
H68B H 0.355365 0.733810 0.823911 0.140 Uiso 1 1 calc R U . . .
H68C H 0.336374 0.666902 0.858082 0.140 Uiso 1 1 calc R U . . .
Cu5B Cu 0.3387(2) 0.500000 1.000000 0.098(3) Uani 0.25 2 d S T P A 2
Cu2B Cu 0.500000 0.000000 1.000000 0.092(10) Uani 0.1 4 d S T P E 2
C45B C 0.4595(6) 0.4781(17) 0.8407(9) 0.074(7) Uani 0.5 1 d . . P B 2
H45B H 0.477744 0.485186 0.822207 0.089 Uiso 0.5 1 calc R U P B 2
C44A C 0.4464(7) 0.381(2) 0.8570(13) 0.115(9) Uani 0.5 1 d . U P B 1
C44B C 0.4598(6) 0.4104(18) 0.8793(10) 0.089(6) Uani 0.5 1 d . U P B 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
Cu6 O22 1.942(7) 8_665 ?
Cu6 O19 1.916(8) . ?
Cu6 O15 1.964(6) . ?
Cu6 O7 1.953(6) 1_565 ?
Cu4 O14 1.942(7) 8_655 ?
Cu4 O14 1.942(7) 5_666 ?
Cu4 O14 1.942(7) . ?
Cu4 O14 1.942(7) 4_566 ?
Cu3 O3 1.945(7) 3_566 ?
Cu3 O3 1.945(7) 1_565 ?
Cu3 O11 1.903(10) 3_556 ?
Cu3 O11 1.903(10) . ?
Cu1 O23 1.967(8) 7_556 ?
Cu1 O23 1.967(8) 6_557 ?
Cu1 O1 1.964(8) 4_557 ?
Cu1 O1 1.964(8) . ?
Cu5A Cu5A 2.617(4) 4_567 ?
Cu5A O18 1.971(10) . ?
Cu5A O17 1.995(9) 4_567 ?
Cu5A O10 2.001(9) 3_556 ?
Cu5A O9 1.989(9) 2_565 ?
Cu5A O26 2.151(13) . ?
O16 C36 1.252(11) . ?
O24 C61 1.266(13) . ?
O23 C61 1.221(13) . ?
O22 C58 1.278(11) . ?
O21 C58 1.239(12) . ?
O20 C47 1.249(11) . ?
O19 C47 1.276(11) . ?
O18 C41 1.335(18) . ?
O18 Cu5B 2.158(10) . ?
O17 C41 1.159(16) . ?
O17 Cu5B 2.324(12) . ?
O15 C36 1.271(11) . ?
O5 C14 1.273(12) . ?
O5 Cu2A 1.991(8) . ?
O5 Cu2B 2.311(8) . ?
O6 C14 1.236(15) . ?
O6 Cu2A 1.953(8) 5_657 ?
O6 Cu2B 2.199(8) . ?
O7 C17 1.263(11) . ?
O8 C17 1.228(13) . ?
O2 C1 1.238(15) . ?
O1 C1 1.267(15) . ?
O3 C7 1.290(11) . ?
O4 C7 1.218(12) . ?
O12 C30 1.248(14) . ?
O11 C30 1.258(13) . ?
O10 C27 1.293(17) . ?
O10 Cu5B 2.229(10) 2_564 ?
O9 C27 1.168(14) . ?
O9 Cu5B 2.357(11) 2_564 ?
O13 C39 1.218(12) . ?
O14 C39 1.308(13) . ?
N2 H2 0.9800 . ?
N2 C22 1.412(19) . ?
N2 C23 1.500(17) . ?
N2 C32 1.394(14) . ?
N1 H1 0.9800 . ?
N1 C9 1.400(15) . ?
N1 C10 1.474(15) . ?
N1 C19 1.446(16) . ?
N4 C53 1.43(2) 8_655 ?
N4 C53 1.43(2) . ?
N4 C54A 1.62(3) 8_655 ?
N4 C54A 1.62(3) . ?
N4 C54B 1.395(19) . ?
N3 C50 1.39(3) . ?
N3 C50 1.39(3) 8_655 ?
N3 C49A 1.33(4) . ?
N3 C49A 1.33(4) 8_655 ?
N3 C49B 1.55(2) 8_655 ?
N3 C49B 1.55(2) . ?
C7 C6 1.505(15) . ?
C6 C8 1.413(15) . ?
C6 C5 1.398(16) . ?
C8 H8 0.9300 . ?
C8 C2 1.398(15) . ?
C2 C1 1.548(16) . ?
C2 C3 1.347(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(16) . ?
C4 C5 1.402(16) . ?
C4 C9 1.625(16) . ?
C5 H5 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.569(18) . ?
C11 C12 1.339(17) . ?
C11 C18 1.366(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.362(16) . ?
C13 C14 1.479(16) . ?
C13 C15 1.419(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.396(14) . ?
C16 C18 1.412(15) . ?
C16 C17 1.485(15) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.58(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.63(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.63(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.59(2) . ?
C24 C25 1.502(18) . ?
C24 C31 1.422(18) . ?
C25 H25 0.9300 . ?
C25 C26 1.324(18) . ?
C26 C27 1.538(19) . ?
C26 C28 1.325(16) . ?
C27 Cu5B 2.535(17) 2_564 ?
C28 H28 0.9300 . ?
C28 C29 1.362(15) . ?
C29 C31 1.379(17) . ?
C29 C30 1.511(16) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.563(16) . ?
C33 C34 1.401(15) . ?
C33 C40 1.427(17) . ?
C34 H34 0.9300 . ?
C34 C35 1.417(17) . ?
C35 C37 1.412(15) . ?
C35 C36 1.508(14) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(13) . ?
C38 C40 1.471(16) . ?
C38 C39 1.469(15) . ?
C40 H40 0.9300 . ?
C61 C60 1.535(16) . ?
C60 C59 1.359(14) . ?
C60 C62A 1.43(3) . ?
C60 C62B 1.58(3) . ?
C59 H59 0.9300 . ?
C59 C57 1.432(14) . ?
C57 C58 1.460(16) . ?
C57 C56A 1.40(2) . ?
C57 C56B 1.55(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C52 1.47(3) . ?
C53 C54A 1.20(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C51 1.61(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C50 1.94(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49A 1.30(4) . ?
C43 H43 0.9300 . ?
C43 H43A 0.9300 . ?
C43 C42 1.326(19) . ?
C43 C44A 1.43(4) . ?
C43 C44B 1.50(3) . ?
C42 C41 1.526(14) . ?
C42 C48 1.396(16) . ?
C48 H48 0.9300 . ?
C48 C46 1.402(15) . ?
C46 C45A 1.51(3) . ?
C46 C47 1.468(15) . ?
C46 C45B 1.38(3) . ?
C45A H45A 0.9300 . ?
C45A C44A 1.40(4) . ?
C56A H56A 0.9300 . ?
C56A C55A 1.31(2) . ?
C55A C62A 1.40(3) . ?
C55A C54A 1.48(3) . ?
C62A H62A 0.9300 . ?
C54A H54A 0.9700 . ?
C54A H54B 0.9700 . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C49A C44A 1.64(4) . ?
Cu2A Cu2A 2.639(4) 5_657 ?
Cu2A O25 2.188(12) . ?
O25 H25A 0.82(7) 8_655 ?
O25 H25A 0.8200 . ?
C56B H56B 0.9300 . ?
C56B C55B 1.34(3) . ?
C55B C62B 1.37(3) . ?
C55B C54B 1.79(2) . ?
C62B H62B 0.9300 . ?
C49B H49C 0.9700 . ?
C49B H49C 0.9700 . ?
C49B H49D 0.9700 . ?
C49B H49D 0.80(2) 8_655 ?
C49B C44B 1.49(3) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N8 C69 1.450(19) . ?
N8 C70 1.291(19) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 C63 1.336(19) . ?
N6 C64 1.429(19) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 C65 1.301(16) . ?
N5 C66 1.459(16) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 C67 1.469(15) . ?
N7 C68 1.357(15) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C45B H45B 0.9300 . ?
C45B C44B 1.43(3) . ?

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
O22 Cu6 O15 91.6(3) 8_665 . ?
O22 Cu6 O7 90.9(3) 8_665 1_565 ?
O19 Cu6 O22 168.3(3) . 8_665 ?
O19 Cu6 O15 89.8(3) . . ?
O19 Cu6 O7 89.8(3) . 1_565 ?
O7 Cu6 O15 169.0(3) 1_565 . ?
O14 Cu4 O14 89.5(4) . 8_655 ?
O14 Cu4 O14 89.6(4) 4_566 5_666 ?
O14 Cu4 O14 90.4(4) 8_655 5_666 ?
O14 Cu4 O14 180.0(3) 8_655 4_566 ?
O14 Cu4 O14 180.0 . 5_666 ?
O14 Cu4 O14 90.5(4) . 4_566 ?
O3 Cu3 O3 92.1(4) 1_565 3_566 ?
O11 Cu3 O3 170.3(3) 3_556 3_566 ?
O11 Cu3 O3 89.2(3) 3_556 1_565 ?
O11 Cu3 O3 89.2(3) . 3_566 ?
O11 Cu3 O3 170.3(3) . 1_565 ?
O11 Cu3 O11 91.2(5) . 3_556 ?
O23 Cu1 O23 91.2(4) 6_557 7_556 ?
O1 Cu1 O23 178.2(4) 4_557 6_557 ?
O1 Cu1 O23 88.1(3) . 6_557 ?
O1 Cu1 O23 88.1(3) 4_557 7_556 ?
O1 Cu1 O23 178.2(4) . 7_556 ?
O1 Cu1 O1 92.7(5) 4_557 . ?
O18 Cu5A Cu5A 80.4(3) . 4_567 ?
O18 Cu5A O17 87.5(4) . 4_567 ?
O18 Cu5A O10 89.7(5) . 3_556 ?
O18 Cu5A O9 168.1(4) . 2_565 ?
O18 Cu5A O26 97.1(5) . . ?
O17 Cu5A Cu5A 87.8(3) 4_567 4_567 ?
O17 Cu5A O10 168.6(4) 4_567 3_556 ?
O17 Cu5A O26 97.1(5) 4_567 . ?
O10 Cu5A Cu5A 80.8(3) 3_556 4_567 ?
O10 Cu5A O26 94.3(4) 3_556 . ?
O9 Cu5A Cu5A 87.8(3) 2_565 4_567 ?
O9 Cu5A O17 93.3(4) 2_565 4_567 ?
O9 Cu5A O10 87.1(4) 2_565 3_556 ?
O9 Cu5A O26 94.6(4) 2_565 . ?
O26 Cu5A Cu5A 174.4(4) . 4_567 ?
C61 O23 Cu1 121.8(8) . 6_657 ?
C58 O22 Cu6 112.6(7) . 8_645 ?
C47 O19 Cu6 113.7(6) . . ?
C41 O18 Cu5A 125.7(9) . . ?
C41 O18 Cu5B 89.2(8) . . ?
C41 O17 Cu5A 119.9(11) . 4_567 ?
C41 O17 Cu5B 85.9(10) . . ?
C36 O15 Cu6 109.1(6) . . ?
C14 O5 Cu2A 119.5(8) . . ?
C14 O5 Cu2B 84.8(8) . . ?
C14 O6 Cu2A 127.1(8) . 5_657 ?
C14 O6 Cu2B 90.7(7) . . ?
C17 O7 Cu6 115.8(7) . 1_545 ?
C1 O1 Cu1 123.0(9) . . ?
C7 O3 Cu3 112.7(7) . 1_545 ?
C30 O11 Cu3 115.9(8) . . ?
Cu5A O10 Cu5B 35.54(17) 3_556 2_564 ?
C27 O10 Cu5A 123.3(9) . 3_556 ?
C27 O10 Cu5B 87.9(8) . 2_564 ?
Cu5A O9 Cu5B 33.73(18) 2_564 2_564 ?
C27 O9 Cu5A 118.5(11) . 2_564 ?
C27 O9 Cu5B 84.9(10) . 2_564 ?
C39 O14 Cu4 127.8(7) . . ?
C22 N2 H2 108.1 . . ?
C22 N2 C23 107.0(11) . . ?
C23 N2 H2 108.1 . . ?
C32 N2 H2 108.1 . . ?
C32 N2 C22 116.8(12) . . ?
C32 N2 C23 108.6(11) . . ?
C9 N1 H1 108.2 . . ?
C9 N1 C10 105.5(11) . . ?
C9 N1 C19 113.5(11) . . ?
C10 N1 H1 108.2 . . ?
C19 N1 H1 108.2 . . ?
C19 N1 C10 113.1(10) . . ?
C53 N4 C53 63.0(17) . 8_655 ?
C53 N4 C54A 108.1(13) 8_655 . ?
C53 N4 C54A 45.7(11) 8_655 8_655 ?
C53 N4 C54A 108.1(13) . 8_655 ?
C53 N4 C54A 45.7(11) . . ?
C54A N4 C54A 150.0(19) . 8_655 ?
C50 N3 C50 57(3) . 8_655 ?
C50 N3 C49B 114.5(14) 8_655 8_655 ?
C50 N3 C49B 139.5(17) . 8_655 ?
C49A N3 C50 57.0(19) 8_655 8_655 ?
C49A N3 C50 57.0(19) . . ?
C49A N3 C50 112(2) . 8_655 ?
C49A N3 C50 112(2) 8_655 . ?
C49A N3 C49A 147(4) 8_655 . ?
C49A N3 C49B 104(2) . 8_655 ?
C49A N3 C49B 63(2) 8_655 8_655 ?
C49B N3 C49B 42.4(17) 8_655 . ?
O3 C7 C6 117.2(9) . . ?
O4 C7 O3 121.3(10) . . ?
O4 C7 C6 121.4(9) . . ?
C8 C6 C7 120.1(10) . . ?
C5 C6 C7 119.3(10) . . ?
C5 C6 C8 120.5(11) . . ?
C6 C8 H8 121.5 . . ?
C2 C8 C6 117.0(10) . . ?
C2 C8 H8 121.5 . . ?
C8 C2 C1 118.2(10) . . ?
C3 C2 C8 122.1(11) . . ?
C3 C2 C1 119.6(11) . . ?
O2 C1 O1 127.4(13) . . ?
O2 C1 C2 119.0(11) . . ?
O1 C1 C2 113.5(12) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(12) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 119.8(11) . . ?
C3 C4 C9 124.4(10) . . ?
C5 C4 C9 115.8(10) . . ?
C6 C5 C4 119.1(11) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
N1 C9 C4 113.1(10) . . ?
N1 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C4 C9 H9A 109.0 . . ?
C4 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N1 C10 H10A 110.1 . . ?
N1 C10 H10B 110.1 . . ?
N1 C10 C11 107.8(10) . . ?
H10A C10 H10B 108.5 . . ?
C11 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
C12 C11 C10 122.8(13) . . ?
C12 C11 C18 120.0(13) . . ?
C18 C11 C10 116.0(12) . . ?
C11 C12 H12 118.8 . . ?
C11 C12 C13 122.4(12) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C14 126.2(10) . . ?
C12 C13 C15 119.0(10) . . ?
C15 C13 C14 114.7(10) . . ?
O5 C14 C13 113.9(12) . . ?
O6 C14 O5 125.3(12) . . ?
O6 C14 C13 120.8(10) . . ?
C13 C15 H15 120.2 . . ?
C16 C15 C13 119.6(10) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C18 117.7(10) . . ?
C15 C16 C17 121.0(10) . . ?
C18 C16 C17 121.3(10) . . ?
C11 C18 C16 121.2(12) . . ?
C11 C18 H18 119.4 . . ?
C16 C18 H18 119.4 . . ?
O7 C17 C16 113.8(10) . . ?
O8 C17 O7 124.8(10) . . ?
O8 C17 C16 121.4(9) . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 C20 110.5(12) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C19 C20 C21 110.2(13) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C20 C21 H21A 110.3 . . ?
C20 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
C22 C21 C20 107.1(12) . . ?
C22 C21 H21A 110.3 . . ?
C22 C21 H21B 110.3 . . ?
N2 C22 C21 114.9(14) . . ?
N2 C22 H22A 108.5 . . ?
N2 C22 H22B 108.5 . . ?
C21 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
N2 C23 H23A 109.8 . . ?
N2 C23 H23B 109.8 . . ?
N2 C23 C24 109.3(9) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C25 C24 C23 126.1(13) . . ?
C31 C24 C23 118.6(13) . . ?
C31 C24 C25 115.4(13) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.5(12) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 C27 114.1(13) . . ?
C25 C26 C28 122.5(13) . . ?
C28 C26 C27 123.4(13) . . ?
O10 C27 C26 108.9(11) . . ?
O10 C27 Cu5B 61.5(8) . 2_564 ?
O9 C27 O10 129.3(16) . . ?
O9 C27 C26 121.8(16) . . ?
O9 C27 Cu5B 67.8(9) . 2_564 ?
C26 C27 Cu5B 170.3(12) . 2_564 ?
C26 C28 H28 118.0 . . ?
C26 C28 C29 124.1(13) . . ?
C29 C28 H28 118.0 . . ?
C28 C29 C31 117.6(13) . . ?
C28 C29 C30 120.9(11) . . ?
C31 C29 C30 121.4(11) . . ?
C24 C31 H31 119.1 . . ?
C29 C31 C24 121.9(13) . . ?
C29 C31 H31 119.1 . . ?
O12 C30 O11 125.2(10) . . ?
O12 C30 C29 119.1(10) . . ?
O11 C30 C29 115.7(11) . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
N2 C32 C33 110.9(10) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C34 C33 C32 118.9(11) . . ?
C34 C33 C40 119.8(11) . . ?
C40 C33 C32 121.3(11) . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(11) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C36 117.1(11) . . ?
C37 C35 C34 121.6(10) . . ?
C37 C35 C36 120.4(9) . . ?
C35 C37 H37 119.4 . . ?
C38 C37 C35 121.1(9) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C40 117.4(10) . . ?
C37 C38 C39 121.2(10) . . ?
C39 C38 C40 121.3(10) . . ?
C33 C40 C38 120.7(11) . . ?
C33 C40 H40 119.7 . . ?
C38 C40 H40 119.7 . . ?
O16 C36 O15 125.5(9) . . ?
O16 C36 C35 119.2(9) . . ?
O15 C36 C35 115.3(9) . . ?
O13 C39 O14 123.7(10) . . ?
O13 C39 C38 120.7(10) . . ?
O14 C39 C38 115.5(9) . . ?
O24 C61 C60 115.8(11) . . ?
O23 C61 O24 130.8(12) . . ?
O23 C61 C60 113.4(11) . . ?
C61 C60 C62B 120.6(12) . . ?
C59 C60 C61 121.2(11) . . ?
C59 C60 C62A 119.3(14) . . ?
C59 C60 C62B 113.0(13) . . ?
C62A C60 C61 117.0(13) . . ?
C60 C59 H59 119.0 . . ?
C60 C59 C57 122.0(10) . . ?
C57 C59 H59 119.0 . . ?
C59 C57 C58 120.7(10) . . ?
C59 C57 C56B 116.1(12) . . ?
C58 C57 C56B 117.2(12) . . ?
C56A C57 C59 110.5(12) . . ?
C56A C57 C58 126.0(11) . . ?
O22 C58 C57 117.7(10) . . ?
O21 C58 O22 122.5(10) . . ?
O21 C58 C57 119.8(9) . . ?
N4 C53 H53A 108.0 . . ?
N4 C53 H53B 108.0 . . ?
N4 C53 C52 117.3(19) . . ?
H53A C53 H53B 107.2 . . ?
C52 C53 H53A 108.0 . . ?
C52 C53 H53B 108.0 . . ?
C54A C53 N4 75.6(16) . . ?
C54A C53 H53A 109.4 . . ?
C54A C53 H53B 33.7 . . ?
C54A C53 C52 133(3) . . ?
C53 C52 H52A 109.0 . . ?
C53 C52 H52B 109.0 . . ?
C53 C52 C51 113.1(16) . . ?
H52A C52 H52B 107.8 . . ?
C51 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
C52 C51 H51A 110.1 . . ?
C52 C51 H51B 110.1 . . ?
C52 C51 C50 108.0(13) . . ?
H51A C51 H51B 108.4 . . ?
C50 C51 H51A 110.1 . . ?
C50 C51 H51B 110.1 . . ?
N3 C50 C51 101.6(15) . . ?
N3 C50 H50A 111.4 . . ?
N3 C50 H50B 111.4 . . ?
C51 C50 H50A 111.4 . . ?
C51 C50 H50B 111.4 . . ?
H50A C50 H50B 109.3 . . ?
C49A C50 N3 59(2) . . ?
C49A C50 C51 153(3) . . ?
C49A C50 H50A 65.1 . . ?
C49A C50 H50B 94.5 . . ?
C42 C43 H43 122.1 . . ?
C42 C43 H43A 121.6 . . ?
C42 C43 C44A 115.7(18) . . ?
C42 C43 C44B 116.8(16) . . ?
C44A C43 H43 122.1 . . ?
C44B C43 H43A 121.6 . . ?
C43 C42 C41 119.7(14) . . ?
C43 C42 C48 121.0(11) . . ?
C48 C42 C41 119.3(13) . . ?
O18 C41 C42 112.6(13) . . ?
O17 C41 O18 125.6(14) . . ?
O17 C41 C42 121.8(16) . . ?
C42 C48 H48 118.7 . . ?
C42 C48 C46 122.5(11) . . ?
C46 C48 H48 118.7 . . ?
C48 C46 C45A 117.9(15) . . ?
C48 C46 C47 120.7(10) . . ?
C47 C46 C45A 119.6(14) . . ?
C45B C46 C48 113.4(14) . . ?
C45B C46 C47 122.3(12) . . ?
C46 C45A H45A 124.6 . . ?
C44A C45A C46 111(2) . . ?
C44A C45A H45A 124.6 . . ?
O20 C47 O19 126.4(9) . . ?
O20 C47 C46 117.5(9) . . ?
O19 C47 C46 116.0(9) . . ?
C57 C56A H56A 115.3 . . ?
C55A C56A C57 129.5(16) . . ?
C55A C56A H56A 115.3 . . ?
C56A C55A C62A 117(2) . . ?
C56A C55A C54A 124.4(17) . . ?
C62A C55A C54A 118.3(18) . . ?
C60 C62A H62A 120.8 . . ?
C55A C62A C60 118.4(19) . . ?
C55A C62A H62A 120.8 . . ?
N4 C54A H54A 109.7 . . ?
N4 C54A H54B 109.7 . . ?
C53 C54A N4 58.7(17) . . ?
C53 C54A C55A 158(2) . . ?
C53 C54A H54A 92.2 . . ?
C53 C54A H54B 63.0 . . ?
C55A C54A N4 109.7(14) . . ?
C55A C54A H54A 109.7 . . ?
C55A C54A H54B 109.7 . . ?
H54A C54A H54B 108.2 . . ?
N3 C49A H49A 107.8 . . ?
N3 C49A H49B 107.8 . . ?
N3 C49A C44A 118(3) . . ?
C50 C49A N3 64(2) . . ?
C50 C49A H49A 97.3 . . ?
C50 C49A H49B 50.6 . . ?
C50 C49A C44A 152(4) . . ?
H49A C49A H49B 107.2 . . ?
C44A C49A H49A 107.8 . . ?
C44A C49A H49B 107.8 . . ?
O5 Cu2A O5 88.0(5) 8_655 . ?
O5 Cu2A Cu2A 86.0(2) 8_655 5_657 ?
O5 Cu2A Cu2A 86.0(2) . 5_657 ?
O5 Cu2A O25 96.3(4) 8_655 . ?
O5 Cu2A O25 96.3(4) . . ?
O6 Cu2A O5 90.3(3) 5_657 8_655 ?
O6 Cu2A O5 167.9(3) 5_657 . ?
O6 Cu2A O5 167.9(3) 4_557 8_655 ?
O6 Cu2A O5 90.3(3) 4_557 . ?
O6 Cu2A O6 89.0(5) 5_657 4_557 ?
O6 Cu2A Cu2A 82.0(2) 5_657 5_657 ?
O6 Cu2A Cu2A 82.0(2) 4_557 5_657 ?
O6 Cu2A O25 95.8(4) 4_557 . ?
O6 Cu2A O25 95.8(4) 5_657 . ?
O25 Cu2A Cu2A 176.8(6) . 5_657 ?
Cu2A O25 H25A 109.5 . . ?
Cu2A O25 H25A 109.5(16) . 8_655 ?
H25A O25 H25A 135.9 . 8_655 ?
C57 C56B H56B 120.0 . . ?
C55B C56B C57 120.1(17) . . ?
C55B C56B H56B 120.0 . . ?
C56B C55B C62B 119.0(19) . . ?
C56B C55B C54B 113.8(15) . . ?
C62B C55B C54B 126.7(16) . . ?
C60 C62B H62B 118.3 . . ?
C55B C62B C60 123.5(18) . . ?
C55B C62B H62B 118.3 . . ?
N4 C54B C55B 96.1(9) . . ?
N4 C54B C55B 96.1(9) . 8_655 ?
N3 C49B H49C 109.6 . . ?
N3 C49B H49D 122(3) . 8_655 ?
N3 C49B H49D 109.6 . . ?
H49C C49B N3 109.6 . . ?
H49C C49B H49C 0.0 . . ?
H49C C49B H49D 108.1 . . ?
H49C C49B H49D 108.1 . . ?
H49C C49B C44B 109.6 . . ?
C44B C49B N3 110.4(17) . . ?
C44B C49B H49C 109.6 . . ?
C44B C49B H49D 109.6 . . ?
H8A N8 H8B 106.5 . . ?
C69 N8 H8A 106.4 . . ?
C69 N8 H8B 106.4 . . ?
C70 N8 H8A 106.4 . . ?
C70 N8 H8B 106.4 . . ?
C70 N8 C69 123.6(14) . . ?
N8 C69 H69A 109.5 . . ?
N8 C69 H69B 109.5 . . ?
N8 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N8 C70 H70A 109.5 . . ?
N8 C70 H70B 109.5 . . ?
N8 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H6A N6 H6B 106.7 . . ?
C63 N6 H6A 106.9 . . ?
C63 N6 H6B 106.9 . . ?
C63 N6 C64 121.8(14) . . ?
C64 N6 H6A 106.9 . . ?
C64 N6 H6B 106.9 . . ?
N6 C63 H63A 109.5 . . ?
N6 C63 H63B 109.5 . . ?
N6 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N6 C64 H64A 109.5 . . ?
N6 C64 H64B 109.5 . . ?
N6 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H5A N5 H5B 107.1 . . ?
C65 N5 H5A 107.7 . . ?
C65 N5 H5B 107.7 . . ?
C65 N5 C66 118.6(12) . . ?
C66 N5 H5A 107.7 . . ?
C66 N5 H5B 107.7 . . ?
N5 C65 H65A 109.5 . . ?
N5 C65 H65B 109.5 . . ?
N5 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N5 C66 H66A 109.5 . . ?
N5 C66 H66B 109.5 . . ?
N5 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
H7A N7 H7B 106.9 . . ?
C67 N7 H7A 107.4 . . ?
C67 N7 H7B 107.4 . . ?
C68 N7 H7A 107.4 . . ?
C68 N7 H7B 107.4 . . ?
C68 N7 C67 119.7(11) . . ?
N7 C67 H67A 109.5 . . ?
N7 C67 H67B 109.5 . . ?
N7 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N7 C68 H68A 109.5 . . ?
N7 C68 H68B 109.5 . . ?
N7 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O18 Cu5B O18 105.7(7) . 4_567 ?
O18 Cu5B O17 75.4(4) . 4_567 ?
O18 Cu5B O17 75.4(4) 4_567 . ?
O18 Cu5B O17 59.2(4) . . ?
O18 Cu5B O17 59.2(4) 4_567 4_567 ?
O18 Cu5B O10 174.7(5) . 2_565 ?
O18 Cu5B O10 79.4(4) . 3_556 ?
O18 Cu5B O10 174.7(5) 4_567 3_556 ?
O18 Cu5B O10 79.4(4) 4_567 2_565 ?
O18 Cu5B O9 121.4(4) 4_567 3_556 ?
O18 Cu5B O9 102.1(4) 4_567 2_565 ?
O18 Cu5B O9 121.4(4) . 2_565 ?
O18 Cu5B O9 102.1(4) . 3_556 ?
O18 Cu5B C27 148.6(5) 4_567 3_556 ?
O18 Cu5B C27 91.1(4) 4_567 2_565 ?
O18 Cu5B C27 148.6(5) . 2_565 ?
O18 Cu5B C27 91.1(4) . 3_556 ?
O17 Cu5B O17 101.6(6) . 4_567 ?
O17 Cu5B O9 177.4(4) . 2_565 ?
O17 Cu5B O9 76.5(3) . 3_556 ?
O17 Cu5B O9 177.4(4) 4_567 3_556 ?
O17 Cu5B O9 76.5(3) 4_567 2_565 ?
O17 Cu5B C27 91.6(3) . 3_556 ?
O17 Cu5B C27 91.6(3) 4_567 2_565 ?
O17 Cu5B C27 152.2(4) 4_567 3_556 ?
O17 Cu5B C27 152.2(4) . 2_565 ?
O10 Cu5B O17 121.7(4) 2_565 . ?
O10 Cu5B O17 108.9(4) 3_556 . ?
O10 Cu5B O17 121.7(4) 3_556 4_567 ?
O10 Cu5B O17 108.9(4) 2_565 4_567 ?
O10 Cu5B O10 95.6(6) 3_556 2_565 ?
O10 Cu5B O9 73.6(4) 3_556 2_565 ?
O10 Cu5B O9 57.9(4) 3_556 3_556 ?
O10 Cu5B O9 73.6(4) 2_565 3_556 ?
O10 Cu5B O9 57.9(4) 2_565 2_565 ?
O10 Cu5B C27 30.6(4) 2_565 2_565 ?
O10 Cu5B C27 83.8(5) 3_556 2_565 ?
O10 Cu5B C27 83.8(5) 2_565 3_556 ?
O10 Cu5B C27 30.6(4) 3_556 3_556 ?
O9 Cu5B O9 105.5(6) 3_556 2_565 ?
O9 Cu5B C27 90.9(4) 3_556 2_565 ?
O9 Cu5B C27 27.3(4) 3_556 3_556 ?
O9 Cu5B C27 90.9(4) 2_565 3_556 ?
O9 Cu5B C27 27.3(4) 2_565 2_565 ?
C27 Cu5B C27 87.6(6) 3_556 2_565 ?
O5 Cu2B O5 106.5(4) 4_557 . ?
O5 Cu2B O5 180.0 5_657 . ?
O5 Cu2B O5 73.5(4) 4_557 5_657 ?
O5 Cu2B O5 106.5(4) 8_655 5_657 ?
O5 Cu2B O5 180.0(3) 4_557 8_655 ?
O5 Cu2B O5 73.5(4) 8_655 . ?
O6 Cu2B O5 120.8(3) 4_557 8_655 ?
O6 Cu2B O5 103.4(3) . 8_655 ?
O6 Cu2B O5 103.4(3) 8_655 . ?
O6 Cu2B O5 76.6(3) . 4_557 ?
O6 Cu2B O5 120.8(3) 5_657 . ?
O6 Cu2B O5 103.4(3) 5_657 4_557 ?
O6 Cu2B O5 120.8(3) 8_655 4_557 ?
O6 Cu2B O5 59.2(3) 4_557 4_557 ?
O6 Cu2B O5 59.2(3) . . ?
O6 Cu2B O5 59.2(3) 5_657 5_657 ?
O6 Cu2B O5 76.6(3) 4_557 . ?
O6 Cu2B O5 103.4(3) 4_557 5_657 ?
O6 Cu2B O5 76.6(3) 5_657 8_655 ?
O6 Cu2B O5 76.6(3) 8_655 5_657 ?
O6 Cu2B O5 120.8(3) . 5_657 ?
O6 Cu2B O5 59.2(3) 8_655 8_655 ?
O6 Cu2B O6 77.0(4) . 8_655 ?
O6 Cu2B O6 180.0 . 5_657 ?
O6 Cu2B O6 103.0(4) . 4_557 ?
O6 Cu2B O6 103.0(4) 5_657 8_655 ?
O6 Cu2B O6 180.0(3) 4_557 8_655 ?
O6 Cu2B O6 77.0(4) 5_657 4_557 ?
C46 C45B H45B 117.4 . . ?
C46 C45B C44B 125(2) . . ?
C44B C45B H45B 117.4 . . ?
C43 C44A C49A 124(3) . . ?
C45A C44A C43 128(3) . . ?
C45A C44A C49A 108(3) . . ?
C49B C44B C43 123(2) . . ?
C45B C44B C43 113(2) . . ?
C45B C44B C49B 123(2) . . ?

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
Cu6 O22 C58 O21 -14.1(14) 8_645 . . . ?
Cu6 O22 C58 C57 167.4(9) 8_645 . . . ?
Cu6 O19 C47 O20 4.9(14) . . . . ?
Cu6 O19 C47 C46 -175.6(8) . . . . ?
Cu6 O15 C36 O16 9.2(13) . . . . ?
Cu6 O15 C36 C35 -171.3(8) . . . . ?
Cu6 O7 C17 O8 10.6(14) 1_545 . . . ?
Cu6 O7 C17 C16 -172.2(7) 1_545 . . . ?
Cu4 O14 C39 O13 13.7(18) . . . . ?
Cu4 O14 C39 C38 -162.6(8) . . . . ?
Cu3 O3 C7 O4 -7.8(16) 1_545 . . . ?
Cu3 O3 C7 C6 176.0(9) 1_545 . . . ?
Cu3 O11 C30 O12 -14.0(16) . . . . ?
Cu3 O11 C30 C29 165.8(8) . . . . ?
Cu1 O23 C61 O24 -8(2) 6_657 . . . ?
Cu1 O23 C61 C60 170.0(8) 6_657 . . . ?
Cu1 O1 C1 O2 -17(2) . . . . ?
Cu1 O1 C1 C2 166.0(8) . . . . ?
Cu5A O18 C41 O17 6(2) . . . . ?
Cu5A O18 C41 C42 -172.9(8) . . . . ?
Cu5A O17 C41 O18 2(2) 4_567 . . . ?
Cu5A O17 C41 C42 -179.5(9) 4_567 . . . ?
Cu5A O10 C27 O9 4(2) 3_556 . . . ?
Cu5A O10 C27 C26 -176.5(8) 3_556 . . . ?
Cu5A O9 C27 O10 0(2) 2_564 . . . ?
Cu5A O9 C27 C26 -178.7(9) 2_564 . . . ?
O24 C61 C60 C59 -179.0(13) . . . . ?
O24 C61 C60 C62A -17(2) . . . . ?
O24 C61 C60 C62B 28(2) . . . . ?
O23 C61 C60 C59 3(2) . . . . ?
O23 C61 C60 C62A 164.6(16) . . . . ?
O23 C61 C60 C62B -150.3(15) . . . . ?
O3 C7 C6 C8 13.1(19) . . . . ?
O3 C7 C6 C5 -171.5(13) . . . . ?
O4 C7 C6 C8 -163.2(12) . . . . ?
O4 C7 C6 C5 12(2) . . . . ?
N2 C23 C24 C25 133.8(12) . . . . ?
N2 C23 C24 C31 -45.6(17) . . . . ?
N2 C32 C33 C34 -53.6(15) . . . . ?
N2 C32 C33 C40 125.3(12) . . . . ?
N1 C10 C11 C12 -139.4(15) . . . . ?
N1 C10 C11 C18 53.1(18) . . . . ?
N1 C19 C20 C21 55.6(19) . . . . ?
N4 C53 C52 C51 44(2) . . . . ?
N4 C53 C54A C55A -63(8) . . . . ?
N3 C50 C49A C44A 101(7) . . . . ?
N3 C49A C44A C43 -124(4) . . . . ?
N3 C49A C44A C45A 47(4) . . . . ?
N3 C49B C44B C43 122(2) . . . . ?
N3 C49B C44B C45B -42(3) . . . . ?
C7 C6 C8 C2 179.3(12) . . . . ?
C7 C6 C5 C4 -176.9(12) . . . . ?
C6 C8 C2 C1 179.9(11) . . . . ?
C6 C8 C2 C3 -2.1(19) . . . . ?
C8 C6 C5 C4 -2(2) . . . . ?
C8 C2 C1 O2 -168.8(13) . . . . ?
C8 C2 C1 O1 8.9(17) . . . . ?
C8 C2 C3 C4 -2(2) . . . . ?
C2 C3 C4 C5 5(2) . . . . ?
C2 C3 C4 C9 -175.7(12) . . . . ?
C1 C2 C3 C4 175.6(12) . . . . ?
C3 C2 C1 O2 13(2) . . . . ?
C3 C2 C1 O1 -169.2(13) . . . . ?
C3 C4 C5 C6 -3(2) . . . . ?
C3 C4 C9 N1 -131.9(13) . . . . ?
C5 C6 C8 C2 4.0(19) . . . . ?
C5 C4 C9 N1 47.5(16) . . . . ?
C9 N1 C10 C11 65.0(13) . . . . ?
C9 N1 C19 C20 -173.2(11) . . . . ?
C9 C4 C5 C6 177.6(12) . . . . ?
C10 N1 C9 C4 -158.3(10) . . . . ?
C10 N1 C19 C20 66.6(15) . . . . ?
C10 C11 C12 C13 -171.1(13) . . . . ?
C10 C11 C18 C16 173.1(12) . . . . ?
C11 C12 C13 C14 -176.4(13) . . . . ?
C11 C12 C13 C15 1(2) . . . . ?
C12 C11 C18 C16 5(2) . . . . ?
C12 C13 C14 O5 -14.6(17) . . . . ?
C12 C13 C14 O6 163.9(12) . . . . ?
C12 C13 C15 C16 0.0(16) . . . . ?
C13 C15 C16 C18 1.2(16) . . . . ?
C13 C15 C16 C17 178.6(10) . . . . ?
C14 C13 C15 C16 178.1(9) . . . . ?
C15 C13 C14 O5 167.5(9) . . . . ?
C15 C13 C14 O6 -14.1(15) . . . . ?
C15 C16 C18 C11 -3.8(19) . . . . ?
C15 C16 C17 O7 -24.0(15) . . . . ?
C15 C16 C17 O8 153.4(11) . . . . ?
C18 C11 C12 C13 -4(2) . . . . ?
C18 C16 C17 O7 153.4(10) . . . . ?
C18 C16 C17 O8 -29.3(16) . . . . ?
C17 C16 C18 C11 178.7(13) . . . . ?
C19 N1 C9 C4 77.3(13) . . . . ?
C19 N1 C10 C11 -170.3(11) . . . . ?
C19 C20 C21 C22 177.9(12) . . . . ?
C20 C21 C22 N2 -55(2) . . . . ?
C22 N2 C23 C24 167.5(12) . . . . ?
C22 N2 C32 C33 -76.8(13) . . . . ?
C23 N2 C22 C21 -62.8(16) . . . . ?
C23 N2 C32 C33 162.3(10) . . . . ?
C23 C24 C25 C26 -177.9(13) . . . . ?
C23 C24 C31 C29 179.7(12) . . . . ?
C24 C25 C26 C27 178.5(10) . . . . ?
C24 C25 C26 C28 -2(2) . . . . ?
C25 C24 C31 C29 0.3(19) . . . . ?
C25 C26 C27 O10 -167.0(12) . . . . ?
C25 C26 C27 O9 12.2(19) . . . . ?
C25 C26 C28 C29 0(2) . . . . ?
C26 C28 C29 C31 1.4(19) . . . . ?
C26 C28 C29 C30 180.0(11) . . . . ?
C27 C26 C28 C29 -179.9(11) . . . . ?
C28 C26 C27 O10 13.2(18) . . . . ?
C28 C26 C27 O9 -167.6(13) . . . . ?
C28 C29 C31 C24 -1.6(19) . . . . ?
C28 C29 C30 O12 -154.9(12) . . . . ?
C28 C29 C30 O11 25.3(16) . . . . ?
C31 C24 C25 C26 1.4(18) . . . . ?
C31 C29 C30 O12 23.6(18) . . . . ?
C31 C29 C30 O11 -156.1(12) . . . . ?
C30 C29 C31 C24 179.8(11) . . . . ?
C32 N2 C22 C21 175.3(11) . . . . ?
C32 N2 C23 C24 -65.6(14) . . . . ?
C32 C33 C34 C35 -179.2(12) . . . . ?
C32 C33 C40 C38 176.9(11) . . . . ?
C33 C34 C35 C37 4(2) . . . . ?
C33 C34 C35 C36 173.1(11) . . . . ?
C34 C33 C40 C38 -4.2(19) . . . . ?
C34 C35 C37 C38 -8(2) . . . . ?
C34 C35 C36 O16 -5.3(18) . . . . ?
C34 C35 C36 O15 175.1(11) . . . . ?
C35 C37 C38 C40 5.1(18) . . . . ?
C35 C37 C38 C39 -179.4(12) . . . . ?
C37 C35 C36 O16 164.0(11) . . . . ?
C37 C35 C36 O15 -15.6(17) . . . . ?
C37 C38 C40 C33 0.7(19) . . . . ?
C37 C38 C39 O13 175.1(12) . . . . ?
C37 C38 C39 O14 -8.5(18) . . . . ?
C40 C33 C34 C35 2(2) . . . . ?
C40 C38 C39 O13 -9.6(19) . . . . ?
C40 C38 C39 O14 166.8(11) . . . . ?
C36 C35 C37 C38 -176.4(11) . . . . ?
C39 C38 C40 C33 -174.8(12) . . . . ?
C61 C60 C59 C57 -178.4(13) . . . . ?
C61 C60 C62A C55A -173.0(18) . . . . ?
C61 C60 C62B C55B 172.1(17) . . . . ?
C60 C59 C57 C58 178.3(13) . . . . ?
C60 C59 C57 C56A -20(2) . . . . ?
C60 C59 C57 C56B 26(2) . . . . ?
C59 C60 C62A C55A -11(3) . . . . ?
C59 C60 C62B C55B 17(3) . . . . ?
C59 C57 C58 O22 18.8(19) . . . . ?
C59 C57 C58 O21 -159.7(12) . . . . ?
C59 C57 C56A C55A 13(3) . . . . ?
C59 C57 C56B C55B -21(2) . . . . ?
C57 C56A C55A C62A -5(4) . . . . ?
C57 C56A C55A C54A 171(2) . . . . ?
C57 C56B C55B C62B 15(3) . . . . ?
C57 C56B C55B C54B -173.0(14) . . . . ?
C58 C57 C56A C55A 173(2) . . . . ?
C58 C57 C56B C55B -173.8(15) . . . . ?
C53 N4 C53 C52 58.3(19) 8_655 . . . ?
C53 N4 C53 C54A -170.0(16) 8_655 . . . ?
C53 N4 C54A C53 9.3(16) 8_655 . . . ?
C53 N4 C54A C55A 159(3) . . . . ?
C53 N4 C54A C55A 168.5(19) 8_655 . . . ?
C53 C52 C51 C50 -153.0(17) . . . . ?
C52 C53 C54A N4 114(3) . . . . ?
C52 C53 C54A C55A 51(9) . . . . ?
C51 C50 C49A N3 -50(6) . . . . ?
C51 C50 C49A C44A 51(11) . . . . ?
C50 N3 C50 C51 -39.2(17) 8_655 . . . ?
C50 N3 C50 C49A 162(2) 8_655 . . . ?
C50 N3 C49A C50 -17(2) 8_655 . . . ?
C50 N3 C49A C44A -165(3) 8_655 . . . ?
C50 N3 C49A C44A -148(4) . . . . ?
C50 C49A C44A C43 149(6) . . . . ?
C50 C49A C44A C45A -39(8) . . . . ?
C43 C42 C41 O18 160.2(16) . . . . ?
C43 C42 C41 O17 -19(2) . . . . ?
C43 C42 C48 C46 1(2) . . . . ?
C42 C43 C44A C45A 16(5) . . . . ?
C42 C43 C44A C49A -174(2) . . . . ?
C42 C43 C44B C49B 165.4(19) . . . . ?
C42 C43 C44B C45B -29(3) . . . . ?
C42 C48 C46 C45A 17(2) . . . . ?
C42 C48 C46 C47 -178.7(11) . . . . ?
C42 C48 C46 C45B -20(2) . . . . ?
C41 C42 C48 C46 -179.7(11) . . . . ?
C48 C42 C41 O18 -19.3(17) . . . . ?
C48 C42 C41 O17 162.0(13) . . . . ?
C48 C46 C45A C44A -16(3) . . . . ?
C48 C46 C47 O20 157.2(11) . . . . ?
C48 C46 C47 O19 -22.3(16) . . . . ?
C48 C46 C45B C44B 13(3) . . . . ?
C46 C45A C44A C43 1(4) . . . . ?
C46 C45A C44A C49A -171(2) . . . . ?
C46 C45B C44B C43 10(4) . . . . ?
C46 C45B C44B C49B 176(2) . . . . ?
C45A C46 C47 O20 -38.5(19) . . . . ?
C45A C46 C47 O19 141.9(15) . . . . ?
C47 C46 C45A C44A 179(2) . . . . ?
C47 C46 C45B C44B 171(2) . . . . ?
C56A C57 C58 O22 -140.4(15) . . . . ?
C56A C57 C58 O21 41(2) . . . . ?
C56A C55A C62A C60 3(3) . . . . ?
C56A C55A C54A N4 -46(3) . . . . ?
C56A C55A C54A C53 8(9) . . . . ?
C62A C60 C59 C57 20(2) . . . . ?
C62A C55A C54A N4 129(2) . . . . ?
C62A C55A C54A C53 -177(7) . . . . ?
C54A N4 C53 C52 -132(3) . . . . ?
C54A N4 C53 C52 66(2) 8_655 . . . ?
C54A N4 C53 C54A -163(3) 8_655 . . . ?
C54A N4 C54A C53 35(5) 8_655 . . . ?
C54A N4 C54A C55A -166(3) 8_655 . . . ?
C54A C53 C52 C51 -52(4) . . . . ?
C54A C55A C62A C60 -173(2) . . . . ?
C49A N3 C50 C51 -56(3) 8_655 . . . ?
C49A N3 C50 C51 159(3) . . . . ?
C49A N3 C50 C49A 145(4) 8_655 . . . ?
C49A N3 C49A C50 -79(7) 8_655 . . . ?
C49A N3 C49A C44A 132(5) 8_655 . . . ?
Cu2A O5 C14 O6 0.4(15) . . . . ?
Cu2A O5 C14 C13 178.8(7) . . . . ?
Cu2A O6 C14 O5 -1.8(17) 5_657 . . . ?
Cu2A O6 C14 C13 179.9(7) 5_657 . . . ?
C56B C57 C58 O22 170.5(12) . . . . ?
C56B C57 C58 O21 -8(2) . . . . ?
C56B C55B C62B C60 -13(3) . . . . ?
C56B C55B C54B N4 68.7(17) . . . . ?
C56B C55B C54B C55B -32(3) . . . 8_655 ?
C62B C60 C59 C57 -24(2) . . . . ?
C62B C55B C54B N4 -120.0(19) . . . . ?
C62B C55B C54B C55B 138.8(16) . . . 8_655 ?
C54B C55B C62B C60 175.7(15) . . . . ?
C49B N3 C49B H49C -101.2 8_655 . . . ?
C49B N3 C49B C44B 138.0(15) 8_655 . . . ?
H49C C49B C44B C43 1.1 . . . . ?
H49C C49B C44B C45B -162.9 . . . . ?
Cu5B O18 C41 O17 1.9(17) . . . . ?
Cu5B O18 C41 C42 -176.7(10) . . . . ?
Cu5B O17 C41 O18 -1.8(15) . . . . ?
Cu5B O17 C41 C42 176.8(12) . . . . ?
Cu5B O10 C27 O9 2.1(16) 2_564 . . . ?
Cu5B O10 C27 C26 -178.8(9) 2_564 . . . ?
Cu5B O9 C27 O10 -2.0(15) 2_564 . . . ?
Cu5B O9 C27 C26 179.0(12) 2_564 . . . ?
Cu2B O5 C14 O6 0.8(11) . . . . ?
Cu2B O5 C14 C13 179.1(8) . . . . ?
Cu2B O6 C14 O5 -0.8(12) . . . . ?
Cu2B O6 C14 C13 -179.1(9) . . . . ?
C45B C46 C47 O20 0(2) . . . . ?
C45B C46 C47 O19 -179.1(15) . . . . ?
C44A C43 C42 C41 164.0(19) . . . . ?
C44A C43 C42 C48 -17(3) . . . . ?
C44B C43 C42 C41 -154.8(17) . . . . ?
C44B C43 C42 C48 25(3) . . . . ?

_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_L2
_database_code_depnum_ccdc_archive 'CCDC 2151371'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_audit_creation_date             2020-04-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, C39 H35 N2 O16, 3(H2 O)'
_chemical_formula_sum            'C39 H41 Cl N2 O19'
_chemical_formula_weight         877.19
_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'
Cl Cl 0.1484 0.1585 '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'

_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                   9.4300(19)
_cell_length_b                   9.790(2)
_cell_length_c                   21.430(4)
_cell_angle_alpha                83.42(3)
_cell_angle_beta                 80.88(3)
_cell_angle_gamma                78.36(3)
_cell_volume                     1906.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    47129
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.733
_cell_measurement_theta_min      0.966
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   0.4376
_exptl_transmission_factor_min   0.3176
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47129
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_min         0.966
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
__diffrn_radiation_type          Synchrotron
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6860
_reflns_number_total             7993
_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_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         7993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.090
_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)+(0.1417P)²+0.7186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2104
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H8 of O8, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups, H14 of O14, H12 of O12, H10 of O10, H15 of O15, H5 of O5,
   H2 of O2, H3 of O3
2.a Free rotating group:
 O17(H17A,H17B), O18(H18A,H18B), O19(H19C,H19D)
2.b Ternary CH refined with riding coordinates:
 N1(H1)
2.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C31(H31A,H31B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3A), C6(H6), C8(H8A), C12(H12A), C15(H15A), C18(H18), C24(H24), C27(H27),
 C30(H30), C33(H33), C36(H36), C39(H39)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3), O5(H5), O8(H8), O10(H10), O12(H12), O14(H14), O15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Cl1 Cl 0.34857(6) 0.22867(5) 0.10137(2) 0.02516(18) Uani 1 1 d . . . . .
O1 O 1.19958(19) 0.11156(19) -0.01857(8) 0.0302(4) Uani 1 1 d . . . . .
O2 O 1.18372(19) -0.04836(17) 0.06537(8) 0.0298(4) Uani 1 1 d . . . . .
H2 H 1.267098 -0.081571 0.049924 0.045 Uiso 1 1 calc R U . . .
O3 O 0.8066(2) 0.52939(19) -0.01807(9) 0.0368(5) Uani 1 1 d . . . . .
H3 H 0.759533 0.599050 -0.035408 0.055 Uiso 1 1 calc R U . . .
O4 O 0.6068(2) 0.54999(19) 0.05555(10) 0.0415(5) Uani 1 1 d . . . . .
O5 O 1.08160(19) -0.33106(17) 0.14588(9) 0.0303(4) Uani 1 1 d . . . . .
H5 H 1.169994 -0.360676 0.139897 0.045 Uiso 1 1 calc R U . . .
O6 O 1.07914(18) -0.54921(17) 0.19068(8) 0.0277(4) Uani 1 1 d . . . . .
O7 O 0.61563(19) -0.64892(17) 0.31341(8) 0.0286(4) Uani 1 1 d . . . . .
O8 O 0.41013(18) -0.48919(17) 0.31208(8) 0.0276(4) Uani 1 1 d . . . . .
H8 H 0.372321 -0.554775 0.329342 0.033 Uiso 1 1 calc R U . . .
O9 O 0.19300(19) 0.84538(18) 0.25083(9) 0.0323(4) Uani 1 1 d . . . . .
O10 O -0.02910(18) 0.98124(17) 0.26826(8) 0.0286(4) Uani 1 1 d . . . . .
H10 H 0.013204 1.041567 0.248425 0.043 Uiso 1 1 calc R U . . .
O11 O -0.45017(17) 0.80778(16) 0.38054(8) 0.0255(4) Uani 1 1 d . . . . .
O12 O -0.42492(17) 0.59368(17) 0.43219(8) 0.0271(4) Uani 1 1 d . . . . .
H12 H -0.514113 0.615302 0.440221 0.041 Uiso 1 1 calc R U . . .
O13 O -0.27727(17) 0.33380(16) 0.53975(8) 0.0234(3) Uani 1 1 d . . . . .
O14 O -0.26433(17) 0.13134(16) 0.60108(8) 0.0261(4) Uani 1 1 d . . . . .
H14 H -0.353701 0.151855 0.603981 0.039 Uiso 1 1 calc R U . . .
O15 O 0.20776(18) -0.18128(17) 0.61810(8) 0.0258(4) Uani 1 1 d . . . . .
H15 H 0.266524 -0.240924 0.635524 0.039 Uiso 1 1 calc R U . . .
O16 O 0.40920(18) -0.13842(17) 0.55413(8) 0.0285(4) Uani 1 1 d . . . . .
N1 N 0.54572(19) 0.04829(17) 0.19139(8) 0.0185(4) Uani 1 1 d . . . . .
H1 H 0.496351 0.129832 0.166924 0.022 Uiso 1 1 calc R U . . .
N2 N 0.24939(19) 0.32474(17) 0.36393(8) 0.0174(4) Uani 1 1 d . . . . .
C1 C 1.1338(3) 0.0674(2) 0.03037(10) 0.0240(5) Uani 1 1 d . . . . .
C2 C 0.9850(2) 0.1382(2) 0.05870(10) 0.0217(4) Uani 1 1 d . . . . .
C3 C 0.9249(3) 0.2697(2) 0.03189(10) 0.0244(5) Uani 1 1 d . . . . .
H3A H 0.974619 0.310121 -0.004248 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7896(3) 0.3406(2) 0.05957(11) 0.0248(5) Uani 1 1 d . . . . .
C5 C 0.7245(3) 0.4829(3) 0.03247(12) 0.0299(5) Uani 1 1 d . . . . .
C6 C 0.7135(2) 0.2783(2) 0.11317(11) 0.0241(5) Uani 1 1 d . . . . .
H6 H 0.624439 0.326525 0.131812 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7700(2) 0.1440(2) 0.13899(10) 0.0210(4) Uani 1 1 d . . . . .
C8 C 0.9077(2) 0.0760(2) 0.11138(10) 0.0213(4) Uani 1 1 d . . . . .
H8A H 0.947857 -0.012209 0.128643 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6930(2) 0.0802(2) 0.19841(10) 0.0212(4) Uani 1 1 d . . . . .
H9A H 0.679006 0.143610 0.231412 0.025 Uiso 1 1 calc R U . . .
H9B H 0.755240 -0.005972 0.212152 0.025 Uiso 1 1 calc R U . . .
C10 C 0.5544(2) -0.0778(2) 0.15370(10) 0.0196(4) Uani 1 1 d . . . . .
H10A H 0.456003 -0.085945 0.148884 0.024 Uiso 1 1 calc R U . . .
H10B H 0.606384 -0.060281 0.111622 0.024 Uiso 1 1 calc R U . . .
C11 C 0.6297(2) -0.2159(2) 0.18362(10) 0.0191(4) Uani 1 1 d . . . . .
C12 C 0.5531(2) -0.3031(2) 0.22594(10) 0.0197(4) Uani 1 1 d . . . . .
H12A H 0.453364 -0.274837 0.238331 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6256(2) -0.4337(2) 0.25008(10) 0.0196(4) Uani 1 1 d . . . . .
C14 C 0.5451(2) -0.5322(2) 0.29576(10) 0.0217(4) Uani 1 1 d . . . . .
C15 C 0.7752(2) -0.4755(2) 0.23138(10) 0.0202(4) Uani 1 1 d . . . . .
H15A H 0.823419 -0.562269 0.246782 0.024 Uiso 1 1 calc R U . . .
C16 C 0.8528(2) -0.3879(2) 0.18979(10) 0.0201(4) Uani 1 1 d . . . . .
C17 C 1.0149(2) -0.4312(2) 0.17468(10) 0.0226(5) Uani 1 1 d . . . . .
C18 C 0.7804(2) -0.2592(2) 0.16475(10) 0.0206(4) Uani 1 1 d . . . . .
H18 H 0.831770 -0.202352 0.135708 0.025 Uiso 1 1 calc R U . . .
C19 C 0.4521(2) 0.0388(2) 0.25535(10) 0.0199(4) Uani 1 1 d . . . . .
H19A H 0.511541 -0.010851 0.286854 0.024 Uiso 1 1 calc R U . . .
H19B H 0.375520 -0.012665 0.253220 0.024 Uiso 1 1 calc R U . . .
C20 C 0.3840(2) 0.1865(2) 0.27449(9) 0.0192(4) Uani 1 1 d . . . . .
H20A H 0.456142 0.246495 0.263739 0.023 Uiso 1 1 calc R U . . .
H20B H 0.302756 0.225122 0.251195 0.023 Uiso 1 1 calc R U . . .
C21 C 0.3304(2) 0.1828(2) 0.34537(9) 0.0185(4) Uani 1 1 d . . . . .
H21A H 0.266245 0.115297 0.356743 0.022 Uiso 1 1 calc R U . . .
H21B H 0.413307 0.153035 0.368571 0.022 Uiso 1 1 calc R U . . .
C22 C 0.0978(2) 0.3518(2) 0.34593(10) 0.0193(4) Uani 1 1 d . . . . .
H22A H 0.041147 0.291519 0.374058 0.023 Uiso 1 1 calc R U . . .
H22B H 0.104701 0.324698 0.303253 0.023 Uiso 1 1 calc R U . . .
C23 C 0.0149(2) 0.5008(2) 0.34811(10) 0.0202(4) Uani 1 1 d . . . . .
C24 C 0.0774(2) 0.6104(2) 0.31438(10) 0.0203(4) Uani 1 1 d . . . . .
H24 H 0.174490 0.593226 0.295674 0.024 Uiso 1 1 calc R U . . .
C25 C -0.0061(2) 0.7458(2) 0.30872(10) 0.0200(4) Uani 1 1 d . . . . .
C26 C 0.0649(2) 0.8608(2) 0.27281(10) 0.0225(5) Uani 1 1 d . . . . .
C27 C -0.1531(2) 0.7706(2) 0.33558(10) 0.0200(4) Uani 1 1 d . . . . .
H27 H -0.209686 0.859658 0.330618 0.024 Uiso 1 1 calc R U . . .
C28 C -0.2148(2) 0.6626(2) 0.36965(10) 0.0194(4) Uani 1 1 d . . . . .
C29 C -0.3743(2) 0.6940(2) 0.39515(10) 0.0201(4) Uani 1 1 d . . . . .
C30 C -0.1307(2) 0.5272(2) 0.37684(10) 0.0196(4) Uani 1 1 d . . . . .
H30 H -0.171752 0.455610 0.400564 0.024 Uiso 1 1 calc R U . . .
C31 C 0.2515(2) 0.3423(2) 0.43303(9) 0.0182(4) Uani 1 1 d . . . . .
H31A H 0.352288 0.329784 0.440442 0.022 Uiso 1 1 calc R U . . .
H31B H 0.204470 0.437146 0.441679 0.022 Uiso 1 1 calc R U . . .
C32 C 0.1762(2) 0.2414(2) 0.47902(9) 0.0178(4) Uani 1 1 d . . . . .
C33 C 0.0262(2) 0.2754(2) 0.50054(9) 0.0187(4) Uani 1 1 d . . . . .
H33 H -0.027189 0.360655 0.486193 0.022 Uiso 1 1 calc R U . . .
C34 C -0.0443(2) 0.1839(2) 0.54298(9) 0.0177(4) Uani 1 1 d . . . . .
C35 C -0.2065(2) 0.2236(2) 0.56168(10) 0.0186(4) Uani 1 1 d . . . . .
C36 C 0.0352(2) 0.0567(2) 0.56671(10) 0.0179(4) Uani 1 1 d . . . . .
H36 H -0.011348 -0.004413 0.595427 0.022 Uiso 1 1 calc R U . . .
C37 C 0.1853(2) 0.0234(2) 0.54649(9) 0.0186(4) Uani 1 1 d . . . . .
C38 C 0.2790(2) -0.1070(2) 0.57289(10) 0.0195(4) Uani 1 1 d . . . . .
C39 C 0.2547(2) 0.1141(2) 0.50266(9) 0.0181(4) Uani 1 1 d . . . . .
H39 H 0.354352 0.089698 0.488980 0.022 Uiso 1 1 calc R U . . .
O17 O 1.3550(2) -0.4623(2) 0.14362(10) 0.0371(4) Uani 1 1 d G . . . .
H17A H 1.334723 -0.540269 0.137813 0.056 Uiso 1 1 d G U . . .
H17B H 1.427565 -0.445959 0.116782 0.056 Uiso 1 1 d G U . . .
O18 O 1.4555(2) -0.1659(2) 0.02950(9) 0.0353(4) Uani 1 1 d G . . . .
H18A H 1.483752 -0.249974 0.043816 0.053 Uiso 1 1 d G U . . .
H18B H 1.499467 -0.152133 -0.007801 0.053 Uiso 1 1 d G U . . .
O19 O 0.0889(2) 1.17518(18) 0.20406(9) 0.0332(4) Uani 1 1 d G . . . .
H19C H 0.154279 1.159560 0.172183 0.050 Uiso 1 1 d G U . . .
H19D H 0.057417 1.262961 0.199995 0.050 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.212(3) . ?
O2 H2 0.8200 . ?
O2 C1 1.331(3) . ?
O3 H3 0.8200 . ?
O3 C5 1.321(3) . ?
O4 C5 1.230(3) . ?
O5 H5 0.8200 . ?
O5 C17 1.313(3) . ?
O6 C17 1.229(3) . ?
O7 C14 1.251(3) . ?
O8 H8 0.8200 . ?
O8 C14 1.263(3) . ?
O9 C26 1.211(3) . ?
O10 H10 0.8200 . ?
O10 C26 1.328(3) . ?
O11 C29 1.233(3) . ?
O12 H12 0.8200 . ?
O12 C29 1.309(3) . ?
O13 C35 1.234(3) . ?
O14 H14 0.8200 . ?
O14 C35 1.306(3) . ?
O15 H15 0.8200 . ?
O15 C38 1.322(3) . ?
O16 C38 1.218(3) . ?
N1 H1 0.9800 . ?
N1 C9 1.517(3) . ?
N1 C10 1.533(2) . ?
N1 C19 1.512(3) . ?
N2 C21 1.508(2) . ?
N2 C22 1.503(3) . ?
N2 C31 1.514(2) . ?
C1 C2 1.500(3) . ?
C2 C3 1.396(3) . ?
C2 C8 1.392(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.399(3) . ?
C4 C5 1.495(3) . ?
C4 C6 1.401(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.400(3) . ?
C7 C8 1.406(3) . ?
C7 C9 1.499(3) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.517(3) . ?
C11 C12 1.391(3) . ?
C11 C18 1.406(3) . ?
C12 H12A 0.9300 . ?
C12 C13 1.406(3) . ?
C13 C14 1.519(3) . ?
C13 C15 1.394(3) . ?
C15 H15A 0.9300 . ?
C15 C16 1.392(3) . ?
C16 C17 1.495(3) . ?
C16 C18 1.398(3) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.532(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.522(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.511(3) . ?
C23 C24 1.401(3) . ?
C23 C30 1.399(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.402(3) . ?
C25 C26 1.500(3) . ?
C25 C27 1.398(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(3) . ?
C28 C29 1.498(3) . ?
C28 C30 1.406(3) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.513(3) . ?
C32 C33 1.401(3) . ?
C32 C39 1.400(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.390(3) . ?
C34 C35 1.501(3) . ?
C34 C36 1.404(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.396(3) . ?
C37 C38 1.506(3) . ?
C37 C39 1.395(3) . ?
C39 H39 0.9300 . ?
O17 H17A 0.8506 . ?
O17 H17B 0.8499 . ?
O18 H18A 0.8498 . ?
O18 H18B 0.8495 . ?
O19 H19C 0.8502 . ?
O19 H19D 0.8498 . ?

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
C1 O2 H2 109.5 . . ?
C5 O3 H3 109.5 . . ?
C17 O5 H5 109.5 . . ?
C14 O8 H8 109.5 . . ?
C26 O10 H10 109.5 . . ?
C29 O12 H12 109.5 . . ?
C35 O14 H14 109.5 . . ?
C38 O15 H15 109.5 . . ?
C9 N1 H1 106.1 . . ?
C9 N1 C10 114.38(16) . . ?
C10 N1 H1 106.1 . . ?
C19 N1 H1 106.1 . . ?
C19 N1 C9 110.46(16) . . ?
C19 N1 C10 112.89(17) . . ?
C21 N2 C31 112.05(15) . . ?
C22 N2 C21 109.92(16) . . ?
C22 N2 C31 113.34(15) . . ?
O1 C1 O2 124.6(2) . . ?
O1 C1 C2 123.5(2) . . ?
O2 C1 C2 111.9(2) . . ?
C3 C2 C1 118.9(2) . . ?
C8 C2 C1 121.2(2) . . ?
C8 C2 C3 119.9(2) . . ?
C2 C3 H3A 120.1 . . ?
C2 C3 C4 119.8(2) . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 C6 120.0(2) . . ?
C6 C4 C5 119.3(2) . . ?
O3 C5 C4 113.2(2) . . ?
O4 C5 O3 123.6(2) . . ?
O4 C5 C4 123.1(2) . . ?
C4 C6 H6 119.6 . . ?
C7 C6 C4 120.7(2) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 118.3(2) . . ?
C6 C7 C9 120.87(19) . . ?
C8 C7 C9 120.53(19) . . ?
C2 C8 C7 121.2(2) . . ?
C2 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
N1 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 . . ?
C7 C9 N1 114.28(17) . . ?
C7 C9 H9A 108.7 . . ?
C7 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N1 C10 H10A 108.6 . . ?
N1 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 N1 114.45(16) . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C12 C11 C10 122.16(19) . . ?
C12 C11 C18 119.69(19) . . ?
C18 C11 C10 118.1(2) . . ?
C11 C12 H12A 119.8 . . ?
C11 C12 C13 120.44(19) . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C14 121.82(19) . . ?
C15 C13 C12 119.5(2) . . ?
C15 C13 C14 118.66(18) . . ?
O7 C14 O8 125.3(2) . . ?
O7 C14 C13 118.3(2) . . ?
O8 C14 C13 116.47(19) . . ?
C13 C15 H15A 119.8 . . ?
C16 C15 C13 120.31(19) . . ?
C16 C15 H15A 119.8 . . ?
C15 C16 C17 118.81(18) . . ?
C15 C16 C18 120.2(2) . . ?
C18 C16 C17 120.9(2) . . ?
O5 C17 C16 114.21(18) . . ?
O6 C17 O5 123.7(2) . . ?
O6 C17 C16 122.1(2) . . ?
C11 C18 H18 120.1 . . ?
C16 C18 C11 119.8(2) . . ?
C16 C18 H18 120.1 . . ?
N1 C19 H19A 109.8 . . ?
N1 C19 H19B 109.8 . . ?
N1 C19 C20 109.55(17) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 C19 110.48(17) . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
N2 C21 C20 111.18(16) . . ?
N2 C21 H21A 109.4 . . ?
N2 C21 H21B 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N2 C22 H22A 108.3 . . ?
N2 C22 H22B 108.3 . . ?
N2 C22 C23 116.03(18) . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C24 C23 C22 119.86(19) . . ?
C30 C23 C22 119.9(2) . . ?
C30 C23 C24 119.75(18) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 118.7(2) . . ?
C27 C25 C24 119.7(2) . . ?
C27 C25 C26 121.54(18) . . ?
O9 C26 O10 124.2(2) . . ?
O9 C26 C25 123.78(19) . . ?
O10 C26 C25 112.06(19) . . ?
C25 C27 H27 119.9 . . ?
C28 C27 C25 120.15(18) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 117.75(17) . . ?
C27 C28 C30 120.4(2) . . ?
C30 C28 C29 121.8(2) . . ?
O11 C29 O12 123.7(2) . . ?
O11 C29 C28 120.4(2) . . ?
O12 C29 C28 115.83(17) . . ?
C23 C30 C28 119.7(2) . . ?
C23 C30 H30 120.2 . . ?
C28 C30 H30 120.2 . . ?
N2 C31 H31A 108.7 . . ?
N2 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 N2 114.13(17) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C33 C32 C31 120.53(18) . . ?
C39 C32 C31 121.17(19) . . ?
C39 C32 C33 118.3(2) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.13(18) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C35 118.42(18) . . ?
C33 C34 C36 120.29(19) . . ?
C36 C34 C35 121.3(2) . . ?
O13 C35 O14 124.0(2) . . ?
O13 C35 C34 121.5(2) . . ?
O14 C35 C34 114.53(17) . . ?
C34 C36 H36 120.6 . . ?
C37 C36 C34 118.9(2) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 C38 121.8(2) . . ?
C39 C37 C36 120.52(18) . . ?
C39 C37 C38 117.65(19) . . ?
O15 C38 C37 114.10(18) . . ?
O16 C38 O15 123.89(19) . . ?
O16 C38 C37 122.0(2) . . ?
C32 C39 H39 119.6 . . ?
C37 C39 C32 120.87(19) . . ?
C37 C39 H39 119.6 . . ?
H17A O17 H17B 109.5 . . ?
H18A O18 H18B 109.5 . . ?
H19C O19 H19D 104.5 . . ?

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
_geom_hbond_publ_flag
O2 H2 O18 0.82 1.81 2.621(2) 170.3 . yes
O5 H5 O17 0.82 1.83 2.634(3) 164.6 . yes
O8 H8 N2 0.82 1.83 2.640(3) 167.0 1_545 yes
O10 H10 O19 0.82 1.73 2.550(3) 175.1 . yes
O12 H12 O13 0.82 1.92 2.740(2) 179.2 2_466 yes
O14 H14 O11 0.82 1.80 2.613(2) 173.8 2_466 yes
O15 H15 O7 0.82 1.80 2.606(2) 168.8 2_646 yes
O17 H17B O4 0.85 1.97 2.803(3) 168.3 1_645 yes
O18 H18A O4 0.85 2.08 2.895(3) 161.7 1_645 yes
O19 H19D O6 0.85 1.88 2.665(3) 153.9 1_475 yes

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
O1 C1 C2 C3 -7.6(3) . . . . ?
O1 C1 C2 C8 173.3(2) . . . . ?
O2 C1 C2 C3 172.4(2) . . . . ?
O2 C1 C2 C8 -6.8(3) . . . . ?
N1 C10 C11 C12 90.4(2) . . . . ?
N1 C10 C11 C18 -93.1(2) . . . . ?
N1 C19 C20 C21 -162.17(18) . . . . ?
N2 C22 C23 C24 54.3(3) . . . . ?
N2 C22 C23 C30 -134.0(2) . . . . ?
N2 C31 C32 C33 -88.6(2) . . . . ?
N2 C31 C32 C39 93.4(2) . . . . ?
C1 C2 C3 C4 -176.7(2) . . . . ?
C1 C2 C8 C7 178.3(2) . . . . ?
C2 C3 C4 C5 178.8(2) . . . . ?
C2 C3 C4 C6 -1.4(4) . . . . ?
C3 C2 C8 C7 -0.9(3) . . . . ?
C3 C4 C5 O3 0.1(3) . . . . ?
C3 C4 C5 O4 -179.1(3) . . . . ?
C3 C4 C6 C7 -1.1(4) . . . . ?
C4 C6 C7 C8 2.6(3) . . . . ?
C4 C6 C7 C9 176.6(2) . . . . ?
C5 C4 C6 C7 178.7(2) . . . . ?
C6 C4 C5 O3 -179.7(2) . . . . ?
C6 C4 C5 O4 1.1(4) . . . . ?
C6 C7 C8 C2 -1.6(3) . . . . ?
C6 C7 C9 N1 66.7(3) . . . . ?
C8 C2 C3 C4 2.4(3) . . . . ?
C8 C7 C9 N1 -119.5(2) . . . . ?
C9 N1 C10 C11 62.7(2) . . . . ?
C9 N1 C19 C20 79.5(2) . . . . ?
C9 C7 C8 C2 -175.6(2) . . . . ?
C10 N1 C9 C7 73.3(2) . . . . ?
C10 N1 C19 C20 -150.99(17) . . . . ?
C10 C11 C12 C13 176.65(18) . . . . ?
C10 C11 C18 C16 -178.06(18) . . . . ?
C11 C12 C13 C14 -179.29(18) . . . . ?
C11 C12 C13 C15 0.1(3) . . . . ?
C12 C11 C18 C16 -1.5(3) . . . . ?
C12 C13 C14 O7 177.33(19) . . . . ?
C12 C13 C14 O8 -1.6(3) . . . . ?
C12 C13 C15 C16 0.9(3) . . . . ?
C13 C15 C16 C17 175.36(18) . . . . ?
C13 C15 C16 C18 -2.1(3) . . . . ?
C14 C13 C15 C16 -179.76(18) . . . . ?
C15 C13 C14 O7 -2.0(3) . . . . ?
C15 C13 C14 O8 179.03(19) . . . . ?
C15 C16 C17 O5 -166.85(19) . . . . ?
C15 C16 C17 O6 10.1(3) . . . . ?
C15 C16 C18 C11 2.5(3) . . . . ?
C17 C16 C18 C11 -174.98(18) . . . . ?
C18 C11 C12 C13 0.3(3) . . . . ?
C18 C16 C17 O5 10.6(3) . . . . ?
C18 C16 C17 O6 -172.4(2) . . . . ?
C19 N1 C9 C7 -158.06(16) . . . . ?
C19 N1 C10 C11 -64.8(2) . . . . ?
C19 C20 C21 N2 -174.19(17) . . . . ?
C21 N2 C22 C23 -167.03(17) . . . . ?
C21 N2 C31 C32 -62.7(2) . . . . ?
C22 N2 C21 C20 77.4(2) . . . . ?
C22 N2 C31 C32 62.4(2) . . . . ?
C22 C23 C24 C25 170.97(18) . . . . ?
C22 C23 C30 C28 -169.41(18) . . . . ?
C23 C24 C25 C26 179.39(18) . . . . ?
C23 C24 C25 C27 -1.6(3) . . . . ?
C24 C23 C30 C28 2.3(3) . . . . ?
C24 C25 C26 O9 -3.8(3) . . . . ?
C24 C25 C26 O10 176.43(19) . . . . ?
C24 C25 C27 C28 2.3(3) . . . . ?
C25 C27 C28 C29 -177.65(17) . . . . ?
C25 C27 C28 C30 -0.7(3) . . . . ?
C26 C25 C27 C28 -178.69(18) . . . . ?
C27 C25 C26 O9 177.1(2) . . . . ?
C27 C25 C26 O10 -2.6(3) . . . . ?
C27 C28 C29 O11 7.4(3) . . . . ?
C27 C28 C29 O12 -173.48(18) . . . . ?
C27 C28 C30 C23 -1.6(3) . . . . ?
C29 C28 C30 C23 175.22(18) . . . . ?
C30 C23 C24 C25 -0.7(3) . . . . ?
C30 C28 C29 O11 -169.53(19) . . . . ?
C30 C28 C29 O12 9.6(3) . . . . ?
C31 N2 C21 C20 -155.62(18) . . . . ?
C31 N2 C22 C23 66.7(2) . . . . ?
C31 C32 C33 C34 -179.77(17) . . . . ?
C31 C32 C39 C37 178.11(18) . . . . ?
C32 C33 C34 C35 -177.05(17) . . . . ?
C32 C33 C34 C36 2.0(3) . . . . ?
C33 C32 C39 C37 0.1(3) . . . . ?
C33 C34 C35 O13 0.8(3) . . . . ?
C33 C34 C35 O14 179.25(17) . . . . ?
C33 C34 C36 C37 -0.6(3) . . . . ?
C34 C36 C37 C38 176.25(17) . . . . ?
C34 C36 C37 C39 -1.0(3) . . . . ?
C35 C34 C36 C37 178.40(17) . . . . ?
C36 C34 C35 O13 -178.25(18) . . . . ?
C36 C34 C35 O14 0.2(3) . . . . ?
C36 C37 C38 O15 -2.9(3) . . . . ?
C36 C37 C38 O16 177.9(2) . . . . ?
C36 C37 C39 C32 1.3(3) . . . . ?
C38 C37 C39 C32 -176.07(17) . . . . ?
C39 C32 C33 C34 -1.7(3) . . . . ?
C39 C37 C38 O15 174.38(18) . . . . ?
C39 C37 C38 O16 -4.8(3) . . . . ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 2151374'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_audit_creation_date             2020-04-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H32 Cu2 N2 O18'
_chemical_formula_sum            'C38 H32 Cu2 N2 O18'
_chemical_formula_weight         931.73
_chemical_absolute_configuration ?
_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'

_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      tetragonal
_space_group_IT_number           94
_space_group_name_H-M_alt        'P 42 21 2'
_space_group_name_Hall           'P 4n 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   26.670(4)
_cell_length_b                   26.670(4)
_cell_length_c                   25.930(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18444(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18885
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      1.095
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.4342
_exptl_transmission_factor_min   0.2736
_diffrn_reflns_av_R_equivalents  0.2795
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            646497
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.095
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_wavelength     0.710919
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                12219
_reflns_number_total             18885
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.502(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         18885
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      2.219
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0616P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.498(12)
 0.502(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H7 of O7, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups, H3 of O3, H10 of O10, H14 of O14
3. Restrained distances
 O18-H18A = O18-H18B
 0.82 with sigma of 0.001
 O10_$3-H10
 1.673 with sigma of 0.02
 H14_$3-O7_$4
 1.644 with sigma of 0.04
4. Restrained planarity
 O7, H7, O8, C14
 with sigma of 0.1
 H3, O3, C7, O4
 with sigma of 0.1
 C25, O9, O10, H10
 with sigma of 0.1
 O13, C34, O14, H14
 with sigma of 0.1
 O14_$1, H14_$1, H7, O7
 with sigma of 0.1
5. Others
 Fixed Sof: H3(0.5) H7(0.5) H10(0.5) H14(0.5)
6.a Rotating group:
 O17(H17A,H17B), O18(H18A,H18B)
6.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
6.c Secondary CH2 refined with riding coordinates:
 C9(H9B,H9A), C10(H10B,H10A), C19(H19A,H19B), C20(H20A,H20B), C21(H21B,H21A),
 C30(H30A,H30B)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C8(H8), C12(H12), C15(H15), C18(H18), C23(H23), C26(H26),
 C29(H29), C32(H32), C35(H35), C38(H38)
6.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O7(H7), O10(H10), O14(H14)
;
_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 0.55006(2) 0.74515(2) 0.80666(2) 0.05900(13) Uani 1 1 d . . . . .
Cu2 Cu 0.00684(2) 0.74918(2) 0.78480(2) 0.06170(13) Uani 1 1 d . . . . .
O1 O 0.44239(12) 0.29817(12) 0.69650(12) 0.0837(9) Uani 1 1 d . . . . .
O2 O 0.40501(11) 0.30366(11) 0.77346(12) 0.0745(8) Uani 1 1 d . . . . .
O3 O 0.36694(19) 0.3648(2) 0.54667(14) 0.153(2) Uani 1 1 d . . . . .
H3 H 0.363911 0.367631 0.515335 0.230 Uiso 0.5 1 calc R U P A -1
O4 O 0.29587(16) 0.4058(2) 0.54641(14) 0.146(2) Uani 1 1 d . . . . .
O5 O -0.00013(10) 0.29589(11) 0.67388(10) 0.0685(7) Uani 1 1 d . . . . .
O6 O 0.03643(11) 0.30118(12) 0.75208(11) 0.0720(8) Uani 1 1 d . . . . .
O7 O 0.08548(15) 0.37060(16) 0.52963(12) 0.1061(13) Uani 1 1 d . . . . .
H7 H 0.095181 0.369281 0.499651 0.127 Uiso 0.5 1 calc R U P B -1
O8 O 0.15086(13) 0.42049(14) 0.53935(12) 0.1004(12) Uani 1 1 d . . . . .
O9 O 0.34780(13) 0.55212(14) 0.93704(12) 0.0970(11) Uani 1 1 d . . . . .
O10 O 0.40862(15) 0.60608(15) 0.95254(12) 0.1070(13) Uani 1 1 d . . . . .
H10 H 0.399331 0.602970 0.982511 0.160 Uiso 0.5 1 calc DR U P C -1
O11 O 0.50050(12) 0.69231(11) 0.81930(10) 0.0730(8) Uani 1 1 d . . . . .
O12 O 0.46473(11) 0.69641(11) 0.74128(11) 0.0738(8) Uani 1 1 d . . . . .
O13 O 0.19854(13) 0.56081(14) 0.92918(13) 0.1011(12) Uani 1 1 d . . . . .
O14 O 0.12974(15) 0.60620(15) 0.93727(12) 0.1115(14) Uani 1 1 d . . . . .
H14 H 0.136238 0.605509 0.968176 0.167 Uiso 0.5 1 calc R U P D -1
O15 O 0.05581(11) 0.69681(12) 0.79893(11) 0.0747(8) Uani 1 1 d . . . . .
O16 O 0.09367(10) 0.70189(10) 0.72162(11) 0.0654(7) Uani 1 1 d . . . . .
O17 O 0.58738(11) 0.74358(13) 0.88127(11) 0.0848(9) Uani 1 1 d . . . . .
H17A H 0.583651 0.720135 0.907729 0.127 Uiso 1 1 d R U . . .
H17B H 0.611052 0.766099 0.894271 0.127 Uiso 1 1 d R U . . .
O18 O -0.03239(11) 0.74738(17) 0.85886(11) 0.1038(11) Uani 1 1 d D . . . .
H18A H -0.044475 0.777241 0.881250 0.156 Uiso 1 1 d DR U . . .
H18B H -0.043384 0.716761 0.880770 0.156 Uiso 1 1 d DR U . . .
N1 N 0.21650(12) 0.43738(12) 0.72544(14) 0.0643(9) Uani 1 1 d . . . . .
H1 H 0.219748 0.443584 0.688342 0.077 Uiso 1 1 calc R U . . .
N2 N 0.28092(12) 0.56034(12) 0.75089(12) 0.0612(8) Uani 1 1 d . . . . .
H2 H 0.277785 0.551446 0.787420 0.073 Uiso 1 1 calc R U . . .
C1 C 0.40728(16) 0.31151(16) 0.72548(18) 0.0656(11) Uani 1 1 d . . . . .
C2 C 0.36579(16) 0.34057(16) 0.70197(16) 0.0676(11) Uani 1 1 d . . . . .
C3 C 0.32254(17) 0.35215(14) 0.73028(16) 0.0661(11) Uani 1 1 d . . . . .
H3A H 0.320915 0.344464 0.765225 0.079 Uiso 1 1 calc R U . . .
C4 C 0.28186(17) 0.37525(17) 0.70597(18) 0.0728(12) Uani 1 1 d . . . . .
C5 C 0.28476(18) 0.38609(16) 0.65553(19) 0.0777(13) Uani 1 1 d . . . . .
H5 H 0.257465 0.401200 0.639500 0.093 Uiso 1 1 calc R U . . .
C6 C 0.3280(2) 0.3753(2) 0.6260(2) 0.0905(15) Uani 1 1 d . . . . .
C7 C 0.3276(3) 0.3818(2) 0.5689(2) 0.115(2) Uani 1 1 d . . . . .
C8 C 0.36787(18) 0.35188(17) 0.65095(18) 0.0768(13) Uani 1 1 d . . . . .
H8 H 0.396537 0.343829 0.632286 0.092 Uiso 1 1 calc R U . . .
C9 C 0.23375(17) 0.38694(16) 0.73480(19) 0.0778(13) Uani 1 1 d . . . . .
H9B H 0.207946 0.363461 0.724228 0.093 Uiso 1 1 calc R U . . .
H9A H 0.239334 0.382483 0.771481 0.093 Uiso 1 1 calc R U . . .
C10 C 0.16569(15) 0.44303(18) 0.73795(17) 0.0730(12) Uani 1 1 d . . . . .
H10B H 0.156760 0.478261 0.736517 0.088 Uiso 1 1 calc R U . . .
H10A H 0.159999 0.431311 0.772878 0.088 Uiso 1 1 calc R U . . .
C11 C 0.13245(14) 0.41349(15) 0.70073(17) 0.0637(10) Uani 1 1 d . . . . .
C12 C 0.13691(16) 0.42013(17) 0.64893(17) 0.0692(11) Uani 1 1 d . . . . .
H12 H 0.159901 0.443193 0.636092 0.083 Uiso 1 1 calc R U . . .
C13 C 0.10639(17) 0.39181(18) 0.61402(17) 0.0754(12) Uani 1 1 d . . . . .
C14 C 0.1168(2) 0.3948(2) 0.55637(19) 0.0921(16) Uani 1 1 d . . . . .
C15 C 0.07262(14) 0.35805(15) 0.63245(16) 0.0637(10) Uani 1 1 d . . . . .
H15 H 0.053155 0.339505 0.609610 0.076 Uiso 1 1 calc R U . . .
C16 C 0.06712(14) 0.35119(15) 0.68483(16) 0.0613(10) Uani 1 1 d . . . . .
C17 C 0.03142(15) 0.31313(15) 0.70510(16) 0.0605(10) Uani 1 1 d . . . . .
C18 C 0.09696(16) 0.37840(16) 0.71968(19) 0.0720(11) Uani 1 1 d . . . . .
H18 H 0.093460 0.373421 0.754999 0.086 Uiso 1 1 calc R U . . .
C19 C 0.24709(18) 0.47396(14) 0.75139(15) 0.0700(11) Uani 1 1 d . . . . .
H19A H 0.280738 0.460717 0.755435 0.084 Uiso 1 1 calc R U . . .
H19B H 0.233527 0.480010 0.785541 0.084 Uiso 1 1 calc R U . . .
C20 C 0.24960(17) 0.52328(14) 0.72212(16) 0.0698(11) Uani 1 1 d . . . . .
H20A H 0.263927 0.517628 0.688231 0.084 Uiso 1 1 calc R U . . .
H20B H 0.216023 0.536547 0.717608 0.084 Uiso 1 1 calc R U . . .
C21 C 0.33480(14) 0.55573(17) 0.73837(16) 0.0655(11) Uani 1 1 d . . . . .
H21B H 0.343945 0.520554 0.736909 0.079 Uiso 1 1 calc R U . . .
H21A H 0.341139 0.570351 0.704742 0.079 Uiso 1 1 calc R U . . .
C22 C 0.36570(14) 0.58124(15) 0.77730(16) 0.0598(10) Uani 1 1 d . . . . .
C23 C 0.35995(15) 0.56998(15) 0.82961(16) 0.0656(11) Uani 1 1 d . . . . .
H23 H 0.335762 0.546800 0.839565 0.079 Uiso 1 1 calc R U . . .
C24 C 0.38952(16) 0.59258(15) 0.86706(16) 0.0650(11) Uani 1 1 d . . . . .
C25 C 0.38063(18) 0.5817(2) 0.92389(17) 0.0825(14) Uani 1 1 d . . . . .
C26 C 0.42549(15) 0.62796(17) 0.85242(16) 0.0660(11) Uani 1 1 d . . . . .
H26 H 0.445234 0.643635 0.877198 0.079 Uiso 1 1 calc R U . . .
C27 C 0.43137(14) 0.63932(15) 0.80132(16) 0.0591(10) Uani 1 1 d . . . . .
C28 C 0.46856(16) 0.67926(16) 0.78644(18) 0.0648(10) Uani 1 1 d . . . . .
C29 C 0.40214(14) 0.61664(16) 0.76328(16) 0.0624(10) Uani 1 1 d . . . . .
H29 H 0.406789 0.624954 0.728777 0.075 Uiso 1 1 calc R U . . .
C30 C 0.26145(15) 0.61016(15) 0.74625(17) 0.0687(11) Uani 1 1 d . . . . .
H30A H 0.254472 0.617151 0.710247 0.082 Uiso 1 1 calc R U . . .
H30B H 0.286565 0.633889 0.757925 0.082 Uiso 1 1 calc R U . . .
C31 C 0.21449(15) 0.61721(14) 0.77707(16) 0.0602(10) Uani 1 1 d . . . . .
C32 C 0.21136(16) 0.59781(15) 0.82606(16) 0.0665(11) Uani 1 1 d . . . . .
H32 H 0.237905 0.579368 0.839522 0.080 Uiso 1 1 calc R U . . .
C33 C 0.16736(17) 0.60597(15) 0.85631(16) 0.0672(11) Uani 1 1 d . . . . .
C34 C 0.16739(18) 0.58885(18) 0.91149(18) 0.0808(14) Uani 1 1 d . . . . .
C35 C 0.12876(16) 0.63403(15) 0.83634(16) 0.0642(10) Uani 1 1 d . . . . .
H35 H 0.100729 0.640779 0.856512 0.077 Uiso 1 1 calc R U . . .
C36 C 0.13125(15) 0.65226(14) 0.78664(16) 0.0617(10) Uani 1 1 d . . . . .
C37 C 0.08972(16) 0.68718(16) 0.76654(18) 0.0649(11) Uani 1 1 d . . . . .
C38 C 0.17538(15) 0.64412(15) 0.75672(16) 0.0605(10) Uani 1 1 d . . . . .
H38 H 0.177632 0.657025 0.723483 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.6411(8) 6_566 ?
Cu1 O2 1.967(3) 2_665 ?
Cu1 O5 1.965(3) 5_556 ?
Cu1 O11 1.960(3) . ?
Cu1 O16 1.971(3) 6_566 ?
Cu1 O17 2.176(3) . ?
Cu2 O1 1.943(3) 5_556 ?
Cu2 O6 1.963(3) 2_565 ?
Cu2 O12 1.955(3) 6_466 ?
Cu2 O15 1.947(3) . ?
Cu2 O18 2.187(3) . ?
O1 C1 1.252(5) . ?
O2 C1 1.263(5) . ?
O3 H3 0.8200 . ?
O3 C7 1.279(6) . ?
O4 C7 1.212(6) . ?
O5 C17 1.255(5) . ?
O6 C17 1.266(5) . ?
O7 H7 0.8200 . ?
O7 C14 1.264(5) . ?
O8 C14 1.219(5) . ?
O9 C25 1.227(5) . ?
O10 H10 0.8200 . ?
O10 C25 1.238(5) . ?
O11 C28 1.254(5) . ?
O12 C28 1.261(5) . ?
O13 C34 1.208(5) . ?
O14 H14 0.8200 . ?
O14 C34 1.292(5) . ?
O15 C37 1.261(5) . ?
O16 C37 1.234(5) . ?
O17 H17A 0.9336 . ?
O17 H17B 0.9344 . ?
O18 H18A 1.0369 . ?
O18 H18B 1.0372 . ?
N1 H1 0.9800 . ?
N1 C9 1.442(5) . ?
N1 C10 1.402(5) . ?
N1 C19 1.439(5) . ?
N2 H2 0.9800 . ?
N2 C20 1.494(5) . ?
N2 C21 1.478(5) . ?
N2 C30 1.432(5) . ?
C1 C2 1.482(6) . ?
C2 C3 1.402(6) . ?
C2 C8 1.358(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.398(6) . ?
C4 C5 1.342(6) . ?
C4 C9 1.517(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.414(7) . ?
C6 C7 1.490(7) . ?
C6 C8 1.393(6) . ?
C8 H8 0.9300 . ?
C9 H9B 0.9700 . ?
C9 H9A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 C11 1.529(5) . ?
C11 C12 1.360(6) . ?
C11 C18 1.419(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.433(6) . ?
C13 C14 1.523(6) . ?
C13 C15 1.360(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(6) . ?
C16 C17 1.488(5) . ?
C16 C18 1.406(6) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.520(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 C22 1.470(5) . ?
C22 C23 1.398(6) . ?
C22 C29 1.403(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(6) . ?
C24 C25 1.521(6) . ?
C24 C26 1.398(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.368(6) . ?
C27 C28 1.506(5) . ?
C27 C29 1.395(5) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.498(6) . ?
C31 C32 1.374(6) . ?
C31 C38 1.372(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.428(6) . ?
C33 C34 1.502(6) . ?
C33 C35 1.374(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(6) . ?
C36 C37 1.538(5) . ?
C36 C38 1.426(6) . ?
C38 H38 0.9300 . ?

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 Cu2 84.88(9) 2_665 6_566 ?
O2 Cu1 O16 87.25(11) 2_665 6_566 ?
O2 Cu1 O17 95.61(12) 2_665 . ?
O5 Cu1 Cu2 83.99(8) 5_556 6_566 ?
O5 Cu1 O2 168.79(12) 5_556 2_665 ?
O5 Cu1 O16 90.11(12) 5_556 6_566 ?
O5 Cu1 O17 95.45(11) 5_556 . ?
O11 Cu1 Cu2 84.09(9) . 6_566 ?
O11 Cu1 O2 90.47(13) . 2_665 ?
O11 Cu1 O5 89.72(12) . 5_556 ?
O11 Cu1 O16 167.29(12) . 6_566 ?
O11 Cu1 O17 98.39(12) . . ?
O16 Cu1 Cu2 83.25(9) 6_566 6_566 ?
O16 Cu1 O17 94.28(12) 6_566 . ?
O17 Cu1 Cu2 177.46(9) . 6_566 ?
O1 Cu2 Cu1 83.19(10) 5_556 6_466 ?
O1 Cu2 O6 167.78(13) 5_556 2_565 ?
O1 Cu2 O12 89.29(14) 5_556 6_466 ?
O1 Cu2 O15 88.16(13) 5_556 . ?
O1 Cu2 O18 97.41(14) 5_556 . ?
O6 Cu2 Cu1 84.71(9) 2_565 6_466 ?
O6 Cu2 O18 94.77(14) 2_565 . ?
O12 Cu2 Cu1 84.13(9) 6_466 6_466 ?
O12 Cu2 O6 91.18(12) 6_466 2_565 ?
O12 Cu2 O18 92.59(13) 6_466 . ?
O15 Cu2 Cu1 85.25(8) . 6_466 ?
O15 Cu2 O6 89.13(14) . 2_565 ?
O15 Cu2 O12 169.30(13) . 6_466 ?
O15 Cu2 O18 98.04(13) . . ?
O18 Cu2 Cu1 176.66(9) . 6_466 ?
C1 O1 Cu2 124.2(3) . 5_546 ?
C1 O2 Cu1 120.8(3) . 2_665 ?
C7 O3 H3 109.5 . . ?
C17 O5 Cu1 122.8(3) . 5_546 ?
C17 O6 Cu2 121.7(3) . 2_565 ?
C14 O7 H7 109.5 . . ?
C25 O10 H10 109.5 . . ?
C28 O11 Cu1 123.0(3) . . ?
C28 O12 Cu2 122.9(3) . 6_566 ?
C34 O14 H14 109.5 . . ?
C37 O15 Cu2 120.1(3) . . ?
C37 O16 Cu1 121.9(3) . 6_466 ?
Cu1 O17 H17A 128.1 . . ?
Cu1 O17 H17B 128.1 . . ?
H17A O17 H17B 103.7 . . ?
Cu2 O18 H18A 128.6 . . ?
Cu2 O18 H18B 129.3 . . ?
H18A O18 H18B 102.1 . . ?
C9 N1 H1 107.1 . . ?
C10 N1 H1 107.1 . . ?
C10 N1 C9 111.7(4) . . ?
C10 N1 C19 111.5(3) . . ?
C19 N1 H1 107.1 . . ?
C19 N1 C9 111.9(3) . . ?
C20 N2 H2 106.0 . . ?
C21 N2 H2 106.0 . . ?
C21 N2 C20 112.3(3) . . ?
C30 N2 H2 106.0 . . ?
C30 N2 C20 111.7(3) . . ?
C30 N2 C21 114.3(3) . . ?
O1 C1 O2 125.4(4) . . ?
O1 C1 C2 117.4(4) . . ?
O2 C1 C2 117.1(4) . . ?
C3 C2 C1 120.9(4) . . ?
C8 C2 C1 119.1(4) . . ?
C8 C2 C3 119.7(4) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C9 121.7(4) . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 C9 119.0(4) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.1(4) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C7 120.6(4) . . ?
C8 C6 C5 117.5(5) . . ?
C8 C6 C7 121.3(5) . . ?
O3 C7 C6 113.7(5) . . ?
O4 C7 O3 122.9(5) . . ?
O4 C7 C6 123.0(5) . . ?
C2 C8 C6 121.4(5) . . ?
C2 C8 H8 119.3 . . ?
C6 C8 H8 119.3 . . ?
N1 C9 C4 112.2(4) . . ?
N1 C9 H9B 109.2 . . ?
N1 C9 H9A 109.2 . . ?
C4 C9 H9B 109.2 . . ?
C4 C9 H9A 109.2 . . ?
H9B C9 H9A 107.9 . . ?
N1 C10 H10B 109.4 . . ?
N1 C10 H10A 109.4 . . ?
N1 C10 C11 111.0(3) . . ?
H10B C10 H10A 108.0 . . ?
C11 C10 H10B 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 C18 119.1(4) . . ?
C18 C11 C10 120.5(4) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 119.2(4) . . ?
C15 C13 C12 120.2(4) . . ?
C15 C13 C14 120.1(4) . . ?
O7 C14 C13 113.0(4) . . ?
O8 C14 O7 125.5(5) . . ?
O8 C14 C13 121.4(4) . . ?
C13 C15 H15 119.8 . . ?
C13 C15 C16 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 C18 120.3(4) . . ?
C18 C16 C17 119.2(4) . . ?
O5 C17 O6 126.8(4) . . ?
O5 C17 C16 116.8(4) . . ?
O6 C17 C16 116.4(4) . . ?
C11 C18 H18 120.2 . . ?
C16 C18 C11 119.7(4) . . ?
C16 C18 H18 120.2 . . ?
N1 C19 H19A 109.2 . . ?
N1 C19 H19B 109.2 . . ?
N1 C19 C20 112.2(3) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
N2 C20 C19 110.4(3) . . ?
N2 C20 H20A 109.6 . . ?
N2 C20 H20B 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 H21A 109.5 . . ?
H21B C21 H21A 108.1 . . ?
C22 C21 N2 110.8(3) . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 C29 118.2(4) . . ?
C29 C22 C21 121.5(4) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 C26 119.5(4) . . ?
C26 C24 C25 119.9(4) . . ?
O9 C25 O10 127.0(4) . . ?
O9 C25 C24 120.2(4) . . ?
O10 C25 C24 112.8(4) . . ?
C24 C26 H26 120.3 . . ?
C27 C26 C24 119.4(4) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 118.7(4) . . ?
C26 C27 C29 121.6(4) . . ?
C29 C27 C28 119.6(4) . . ?
O11 C28 O12 125.8(4) . . ?
O11 C28 C27 118.0(4) . . ?
O12 C28 C27 116.2(4) . . ?
C22 C29 H29 120.1 . . ?
C27 C29 C22 119.7(4) . . ?
C27 C29 H29 120.1 . . ?
N2 C30 H30A 109.2 . . ?
N2 C30 H30B 109.2 . . ?
N2 C30 C31 112.0(3) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C32 C31 C30 119.8(4) . . ?
C38 C31 C30 119.8(4) . . ?
C38 C31 C32 120.4(4) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 118.5(4) . . ?
C35 C33 C32 119.5(4) . . ?
C35 C33 C34 121.7(4) . . ?
O13 C34 O14 124.0(4) . . ?
O13 C34 C33 123.4(4) . . ?
O14 C34 C33 112.6(3) . . ?
C33 C35 H35 119.7 . . ?
C33 C35 C36 120.5(4) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C37 119.7(4) . . ?
C35 C36 C38 119.6(4) . . ?
C38 C36 C37 120.1(4) . . ?
O15 C37 C36 114.5(4) . . ?
O16 C37 O15 128.7(4) . . ?
O16 C37 C36 116.8(4) . . ?
C31 C38 C36 119.9(4) . . ?
C31 C38 H38 120.1 . . ?
C36 C38 H38 120.1 . . ?

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
_geom_hbond_publ_flag
O3 H3 O3 0.82 1.61 2.422(7) 171.2 7_556 yes
O7 H7 O14 0.82 1.64 2.458(4) 171.2 4_454 yes
O10 H10 O10 0.82 1.72 2.523(6) 166.6 8_667 yes
O14 H14 O7 0.82 1.69 2.458(4) 154.9 3 yes

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 C1 O1 -14.7(6) 2_665 . . . ?
Cu1 O2 C1 C2 167.8(3) 2_665 . . . ?
Cu1 O5 C17 O6 0.4(6) 5_546 . . . ?
Cu1 O5 C17 C16 179.7(2) 5_546 . . . ?
Cu1 O11 C28 O12 2.4(6) . . . . ?
Cu1 O11 C28 C27 -178.1(3) . . . . ?
Cu1 O16 C37 O15 10.0(7) 6_466 . . . ?
Cu1 O16 C37 C36 -170.1(3) 6_466 . . . ?
Cu2 O1 C1 O2 15.3(7) 5_546 . . . ?
Cu2 O1 C1 C2 -167.2(3) 5_546 . . . ?
Cu2 O6 C17 O5 0.2(6) 2_565 . . . ?
Cu2 O6 C17 C16 -179.1(2) 2_565 . . . ?
Cu2 O12 C28 O11 -3.8(6) 6_566 . . . ?
Cu2 O12 C28 C27 176.7(3) 6_566 . . . ?
Cu2 O15 C37 O16 -10.9(7) . . . . ?
Cu2 O15 C37 C36 169.2(3) . . . . ?
O1 C1 C2 C3 172.9(4) . . . . ?
O1 C1 C2 C8 -0.8(6) . . . . ?
O2 C1 C2 C3 -9.3(6) . . . . ?
O2 C1 C2 C8 177.0(4) . . . . ?
N1 C10 C11 C12 -53.4(6) . . . . ?
N1 C10 C11 C18 125.9(4) . . . . ?
N1 C19 C20 N2 179.0(3) . . . . ?
N2 C21 C22 C23 53.3(5) . . . . ?
N2 C21 C22 C29 -127.8(4) . . . . ?
N2 C30 C31 C32 42.7(5) . . . . ?
N2 C30 C31 C38 -139.0(4) . . . . ?
C1 C2 C3 C4 -173.7(4) . . . . ?
C1 C2 C8 C6 174.4(5) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C2 C3 C4 C9 178.1(4) . . . . ?
C3 C2 C8 C6 0.6(7) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
C3 C4 C9 N1 132.9(4) . . . . ?
C4 C5 C6 C7 172.2(5) . . . . ?
C4 C5 C6 C8 1.0(8) . . . . ?
C5 C4 C9 N1 -49.1(6) . . . . ?
C5 C6 C7 O3 -171.8(6) . . . . ?
C5 C6 C7 O4 15.9(11) . . . . ?
C5 C6 C8 C2 -1.1(8) . . . . ?
C7 C6 C8 C2 -172.2(5) . . . . ?
C8 C2 C3 C4 -0.1(7) . . . . ?
C8 C6 C7 O3 -0.9(10) . . . . ?
C8 C6 C7 O4 -173.3(7) . . . . ?
C9 N1 C10 C11 -68.2(5) . . . . ?
C9 N1 C19 C20 149.0(4) . . . . ?
C9 C4 C5 C6 -178.6(4) . . . . ?
C10 N1 C9 C4 161.1(4) . . . . ?
C10 N1 C19 C20 -85.1(5) . . . . ?
C10 C11 C12 C13 178.9(4) . . . . ?
C10 C11 C18 C16 -179.3(4) . . . . ?
C11 C12 C13 C14 -172.0(5) . . . . ?
C11 C12 C13 C15 0.1(7) . . . . ?
C12 C11 C18 C16 0.0(6) . . . . ?
C12 C13 C14 O7 -175.9(5) . . . . ?
C12 C13 C14 O8 0.6(8) . . . . ?
C12 C13 C15 C16 0.7(7) . . . . ?
C13 C15 C16 C17 -178.0(4) . . . . ?
C13 C15 C16 C18 -1.1(6) . . . . ?
C14 C13 C15 C16 172.7(4) . . . . ?
C15 C13 C14 O7 12.0(8) . . . . ?
C15 C13 C14 O8 -171.4(5) . . . . ?
C15 C16 C17 O5 -14.6(6) . . . . ?
C15 C16 C17 O6 164.7(4) . . . . ?
C15 C16 C18 C11 0.8(6) . . . . ?
C17 C16 C18 C11 177.7(4) . . . . ?
C18 C11 C12 C13 -0.4(6) . . . . ?
C18 C16 C17 O5 168.4(4) . . . . ?
C18 C16 C17 O6 -12.2(6) . . . . ?
C19 N1 C9 C4 -73.0(5) . . . . ?
C19 N1 C10 C11 165.8(4) . . . . ?
C20 N2 C21 C22 -163.2(3) . . . . ?
C20 N2 C30 C31 72.7(4) . . . . ?
C21 N2 C20 C19 86.6(5) . . . . ?
C21 N2 C30 C31 -158.5(3) . . . . ?
C21 C22 C23 C24 178.3(4) . . . . ?
C21 C22 C29 C27 -178.8(4) . . . . ?
C22 C23 C24 C25 176.8(4) . . . . ?
C22 C23 C24 C26 0.9(7) . . . . ?
C23 C22 C29 C27 0.1(6) . . . . ?
C23 C24 C25 O9 1.3(8) . . . . ?
C23 C24 C25 O10 -177.4(5) . . . . ?
C23 C24 C26 C27 -0.8(6) . . . . ?
C24 C26 C27 C28 177.2(4) . . . . ?
C24 C26 C27 C29 0.4(6) . . . . ?
C25 C24 C26 C27 -176.7(4) . . . . ?
C26 C24 C25 O9 177.2(5) . . . . ?
C26 C24 C25 O10 -1.5(7) . . . . ?
C26 C27 C28 O11 16.0(6) . . . . ?
C26 C27 C28 O12 -164.4(4) . . . . ?
C26 C27 C29 C22 0.0(6) . . . . ?
C28 C27 C29 C22 -176.8(4) . . . . ?
C29 C22 C23 C24 -0.5(6) . . . . ?
C29 C27 C28 O11 -167.1(4) . . . . ?
C29 C27 C28 O12 12.4(6) . . . . ?
C30 N2 C20 C19 -143.5(4) . . . . ?
C30 N2 C21 C22 68.3(5) . . . . ?
C30 C31 C32 C33 177.7(4) . . . . ?
C30 C31 C38 C36 -178.0(4) . . . . ?
C31 C32 C33 C34 -173.8(4) . . . . ?
C31 C32 C33 C35 -1.1(6) . . . . ?
C32 C31 C38 C36 0.3(6) . . . . ?
C32 C33 C34 O13 -13.8(8) . . . . ?
C32 C33 C34 O14 168.1(4) . . . . ?
C32 C33 C35 C36 3.1(6) . . . . ?
C33 C35 C36 C37 -175.0(4) . . . . ?
C33 C35 C36 C38 -3.3(6) . . . . ?
C34 C33 C35 C36 175.4(4) . . . . ?
C35 C33 C34 O13 173.8(5) . . . . ?
C35 C33 C34 O14 -4.3(7) . . . . ?
C35 C36 C37 O15 0.6(6) . . . . ?
C35 C36 C37 O16 -179.3(4) . . . . ?
C35 C36 C38 C31 1.6(6) . . . . ?
C37 C36 C38 C31 173.2(4) . . . . ?
C38 C31 C32 C33 -0.5(6) . . . . ?
C38 C36 C37 O15 -171.0(4) . . . . ?
C38 C36 C37 O16 9.1(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 -0.006 -0.003 12484 3410 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.498(12)
2 0.502(12)
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 2151383'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H46 Cd2 N2 O22'
_chemical_formula_weight         1155.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0035 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'
Cd Cd -0.8049 1.2290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0116 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.170(2)
_cell_length_b                   11.050(2)
_cell_length_c                   14.240(3)
_cell_angle_alpha                95.20(3)
_cell_angle_beta                 106.95(3)
_cell_angle_gamma                96.48(3)
_cell_volume                     1508.0(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6097
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      1.508

_exptl_crystal_colour            colourless
_exptl_crystal_description       plate
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             584
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.4345
_exptl_transmission_factor_min   0.3649
_exptl_absorpt_coefficient_mu    0.771
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.710877
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38803
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.508
_diffrn_reflns_theta_max         26.378
_diffrn_reflns_theta_full        25.247
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             6097
_reflns_number_gt                5987
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0917P)²+6.0073P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6097
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.2002
_refine_ls_wR_factor_gt          0.1993
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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_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
Cd1 Cd 0.90469(4) 0.79851(4) 0.87657(3) 0.0495(2) Uani 1 1 d . . . . .
O1 O 0.8229(4) 0.8567(5) 0.0135(3) 0.0611(13) Uani 1 1 d . . . . .
O2 O 0.6623(4) 0.8087(4) -0.1302(3) 0.0427(8) Uani 1 1 d . . . . .
O3 O 0.1570(5) 0.7981(6) -0.1372(4) 0.0759(16) Uani 1 1 d . . . . .
O4 O 0.1109(4) 0.8361(5) 0.0027(4) 0.0677(13) Uani 1 1 d . . . . .
O5 O 0.8379(4) 0.7304(3) 0.7153(3) 0.0417(8) Uani 1 1 d . . . . .
O6 O 0.7481(7) 0.5394(5) 0.7170(3) 0.085(2) Uani 1 1 d . . . . .
O7 O 0.5284(4) 0.2646(3) 0.3863(3) 0.0433(8) Uani 1 1 d . . . . .
O8 O 0.5286(5) 0.3560(4) 0.2516(3) 0.0524(10) Uani 1 1 d . . . . .
H8 H 0.444566 0.328383 0.222960 0.079 Uiso 1 1 calc R U . . .
O9 O 0.9279(7) 0.9983(5) 0.8484(5) 0.0854(18) Uani 1 1 d . . . . .
H9A H 0.988694 1.045842 0.900829 0.128 Uiso 1 1 d R U . . .
H9B H 0.967060 1.006963 0.800281 0.128 Uiso 1 1 d R U . . .
O10 O 0.8898(9) 0.5954(6) 0.9083(5) 0.095(2) Uani 1 1 d . . . . .
H10A H 0.879081 0.588588 0.968322 0.143 Uiso 1 1 d R U . . .
H10B H 0.970717 0.566006 0.913932 0.143 Uiso 1 1 d R U . . .
N1 N 0.5642(4) 0.8703(3) 0.3361(3) 0.0291(8) Uani 1 1 d . . . . .
H1 H 0.483952 0.807227 0.296804 0.035 Uiso 1 1 calc R U . . .
C1 C 0.6975(5) 0.8378(5) -0.0380(4) 0.0393(11) Uani 1 1 d . . . . .
C2 C 0.5892(5) 0.8526(4) 0.0137(3) 0.0311(9) Uani 1 1 d . . . . .
C3 C 0.4484(5) 0.8271(5) -0.0384(3) 0.0337(10) Uani 1 1 d . . . . .
H3 H 0.419091 0.797509 -0.107065 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3495(5) 0.8450(5) 0.0109(4) 0.0373(10) Uani 1 1 d . . . . .
C5 C 0.1970(6) 0.8239(6) -0.0464(5) 0.0528(14) Uani 1 1 d . . . . .
C6 C 0.3931(5) 0.8897(4) 0.1110(4) 0.0344(10) Uani 1 1 d . . . . .
H6 H 0.325883 0.902040 0.143919 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5336(5) 0.9167(4) 0.1638(3) 0.0302(9) Uani 1 1 d . . . . .
C8 C 0.6319(5) 0.8971(4) 0.1152(3) 0.0313(9) Uani 1 1 d . . . . .
H8A H 0.728137 0.913853 0.150874 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5766(6) 0.9700(4) 0.2710(3) 0.0341(10) Uani 1 1 d . . . . .
H9C H 0.516890 1.032125 0.280123 0.041 Uiso 1 1 calc R U . . .
H9D H 0.673863 1.011527 0.291136 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5344(5) 0.9138(4) 0.4310(3) 0.0273(8) Uani 1 1 d . . . . .
H10 H 0.535479 0.842931 0.470049 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3884(5) 0.9514(4) 0.4071(3) 0.0303(9) Uani 1 1 d . . . . .
H11A H 0.318871 0.883552 0.364252 0.036 Uiso 1 1 calc R U . . .
H11B H 0.384811 1.024324 0.371318 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6450(5) 1.0187(4) 0.4954(3) 0.0297(9) Uani 1 1 d . . . . .
H12A H 0.644047 1.092168 0.460388 0.036 Uiso 1 1 calc R U . . .
H12B H 0.738445 0.993509 0.509280 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6939(5) 0.8080(4) 0.3544(4) 0.0335(9) Uani 1 1 d . . . . .
H13A H 0.707568 0.781792 0.290017 0.040 Uiso 1 1 calc R U . . .
H13B H 0.775561 0.868241 0.393354 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6862(5) 0.6977(4) 0.4089(3) 0.0317(9) Uani 1 1 d . . . . .
C15 C 0.7361(5) 0.7090(4) 0.5117(3) 0.0327(9) Uani 1 1 d . . . . .
H15 H 0.777587 0.787177 0.548225 0.039 Uiso 1 1 calc R U . . .
C16 C 0.7263(5) 0.6076(5) 0.5620(3) 0.0335(10) Uani 1 1 d . . . . .
C17 C 0.7754(5) 0.6263(5) 0.6729(4) 0.0404(11) Uani 1 1 d . . . . .
C18 C 0.6667(5) 0.4915(4) 0.5088(4) 0.0337(9) Uani 1 1 d . . . . .
H18 H 0.658668 0.422094 0.542591 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6194(5) 0.4792(4) 0.4058(3) 0.0329(9) Uani 1 1 d . . . . .
C20 C 0.5555(5) 0.3555(4) 0.3483(4) 0.0343(10) Uani 1 1 d . . . . .
C21 C 0.6287(5) 0.5822(4) 0.3564(3) 0.0336(9) Uani 1 1 d . . . . .
H21 H 0.595282 0.573144 0.286164 0.040 Uiso 1 1 calc R U . . .
O11 O 0.3463(5) 0.6868(4) 0.2523(4) 0.0599(12) Uani 1 1 d G . . . .
H11C H 0.270052 0.697092 0.211441 0.090 Uiso 1 1 d G U . . .
H11D H 0.330853 0.632526 0.287962 0.090 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.228(3) . ?
Cd1 O9 2.277(6) . ?
Cd1 O4 2.295(5) 1_656 ?
Cd1 O10 2.327(7) . ?
Cd1 O1 2.397(4) 1_556 ?
Cd1 O2 2.455(4) 1_556 ?
Cd1 O3 2.630(5) 1_656 ?
O1 C1 1.255(7) . ?
O2 C1 1.256(6) . ?
O3 C5 1.233(8) . ?
O4 C5 1.281(8) . ?
O5 C17 1.256(6) . ?
O6 C17 1.243(7) . ?
O7 C20 1.226(6) . ?
O8 C20 1.324(6) . ?
O8 H8 0.8400 . ?
O9 H9A 0.8953 . ?
O9 H9B 0.8948 . ?
O10 H10A 0.9014 . ?
O10 H10B 0.9027 . ?
N1 C10 1.517(5) . ?
N1 C9 1.520(6) . ?
N1 C13 1.522(6) . ?
N1 H1 1.0000 . ?
C1 C2 1.508(6) . ?
C2 C3 1.390(7) . ?
C2 C8 1.405(6) . ?
C3 C4 1.405(7) . ?
C3 H3 0.9500 . ?
C4 C6 1.388(7) . ?
C4 C5 1.506(7) . ?
C6 C7 1.390(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(6) . ?
C7 C9 1.503(6) . ?
C8 H8A 0.9500 . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
C10 C12 1.537(6) . ?
C10 C11 1.538(6) . ?
C10 H10 1.0000 . ?
C11 C12 1.539(6) 2_676 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.510(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C21 1.390(7) . ?
C14 C15 1.391(7) . ?
C15 C16 1.393(7) . ?
C15 H15 0.9500 . ?
C16 C18 1.403(7) . ?
C16 C17 1.497(7) . ?
C18 C19 1.391(7) . ?
C18 H18 0.9500 . ?
C19 C21 1.400(7) . ?
C19 C20 1.499(6) . ?
C21 H21 0.9500 . ?
O11 H11C 0.8499 . ?
O11 H11D 0.8499 . ?

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
O5 Cd1 O9 92.3(2) . . ?
O5 Cd1 O4 136.07(16) . 1_656 ?
O9 Cd1 O4 90.7(2) . 1_656 ?
O5 Cd1 O10 88.67(19) . . ?
O9 Cd1 O10 177.9(2) . . ?
O4 Cd1 O10 87.3(2) 1_656 . ?
O5 Cd1 O1 144.04(14) . 1_556 ?
O9 Cd1 O1 89.6(2) . 1_556 ?
O4 Cd1 O1 79.77(16) 1_656 1_556 ?
O10 Cd1 O1 90.7(2) . 1_556 ?
O5 Cd1 O2 90.45(14) . 1_556 ?
O9 Cd1 O2 89.4(2) . 1_556 ?
O4 Cd1 O2 133.42(15) 1_656 1_556 ?
O10 Cd1 O2 92.5(2) . 1_556 ?
O1 Cd1 O2 53.65(13) 1_556 1_556 ?
O5 Cd1 O3 84.19(15) . 1_656 ?
O9 Cd1 O3 86.3(2) . 1_656 ?
O4 Cd1 O3 52.29(16) 1_656 1_656 ?
O10 Cd1 O3 91.9(3) . 1_656 ?
O1 Cd1 O3 131.76(15) 1_556 1_656 ?
O2 Cd1 O3 172.97(16) 1_556 1_656 ?
C1 O1 Cd1 93.7(3) . 1_554 ?
C1 O2 Cd1 91.0(3) . 1_554 ?
C5 O3 Cd1 85.9(4) . 1_454 ?
C5 O4 Cd1 100.5(4) . 1_454 ?
C17 O5 Cd1 127.8(3) . . ?
C20 O8 H8 109.5 . . ?
Cd1 O9 H9A 111.0 . . ?
Cd1 O9 H9B 110.5 . . ?
H9A O9 H9B 103.1 . . ?
Cd1 O10 H10A 111.6 . . ?
Cd1 O10 H10B 111.4 . . ?
H10A O10 H10B 102.1 . . ?
C10 N1 C9 114.5(3) . . ?
C10 N1 C13 112.9(3) . . ?
C9 N1 C13 108.3(3) . . ?
C10 N1 H1 106.9 . . ?
C9 N1 H1 106.9 . . ?
C13 N1 H1 106.9 . . ?
O1 C1 O2 121.4(5) . . ?
O1 C1 C2 118.1(4) . . ?
O2 C1 C2 120.5(5) . . ?
C3 C2 C8 119.8(4) . . ?
C3 C2 C1 120.9(4) . . ?
C8 C2 C1 119.3(4) . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C6 C4 C3 119.7(4) . . ?
C6 C4 C5 120.1(5) . . ?
C3 C4 C5 120.0(5) . . ?
O3 C5 O4 121.3(6) . . ?
O3 C5 C4 121.2(5) . . ?
O4 C5 C4 117.5(5) . . ?
C4 C6 C7 121.1(4) . . ?
C4 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 119.2(4) . . ?
C6 C7 C9 119.4(4) . . ?
C8 C7 C9 121.4(4) . . ?
C7 C8 C2 120.4(4) . . ?
C7 C8 H8A 119.8 . . ?
C2 C8 H8A 119.8 . . ?
C7 C9 N1 110.9(4) . . ?
C7 C9 H9C 109.5 . . ?
N1 C9 H9C 109.5 . . ?
C7 C9 H9D 109.5 . . ?
N1 C9 H9D 109.5 . . ?
H9C C9 H9D 108.0 . . ?
N1 C10 C12 112.4(4) . . ?
N1 C10 C11 110.2(4) . . ?
C12 C10 C11 111.1(4) . . ?
N1 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C10 C11 C12 108.9(4) . 2_676 ?
C10 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 2_676 . ?
C10 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 2_676 . ?
H11A C11 H11B 108.3 . . ?
C10 C12 C11 108.2(4) . 2_676 ?
C10 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 2_676 . ?
C10 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 2_676 . ?
H12A C12 H12B 108.4 . . ?
C14 C13 N1 113.0(4) . . ?
C14 C13 H13A 109.0 . . ?
N1 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
N1 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C21 C14 C15 118.8(4) . . ?
C21 C14 C13 120.0(4) . . ?
C15 C14 C13 121.2(4) . . ?
C14 C15 C16 121.1(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C18 119.9(4) . . ?
C15 C16 C17 118.7(4) . . ?
C18 C16 C17 121.3(5) . . ?
O6 C17 O5 124.2(5) . . ?
O6 C17 C16 118.1(5) . . ?
O5 C17 C16 117.7(5) . . ?
C19 C18 C16 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C16 C18 H18 120.4 . . ?
C18 C19 C21 120.2(4) . . ?
C18 C19 C20 119.6(4) . . ?
C21 C19 C20 120.2(4) . . ?
O7 C20 O8 123.6(4) . . ?
O7 C20 C19 123.8(4) . . ?
O8 C20 C19 112.5(4) . . ?
C14 C21 C19 120.8(4) . . ?
C14 C21 H21 119.6 . . ?
C19 C21 H21 119.6 . . ?
H11C O11 H11D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 -4.8(6) 1_554 . . . ?
Cd1 O1 C1 C2 176.0(4) 1_554 . . . ?
Cd1 O2 C1 O1 4.7(6) 1_554 . . . ?
Cd1 O2 C1 C2 -176.1(4) 1_554 . . . ?
O1 C1 C2 C3 -176.8(5) . . . . ?
O2 C1 C2 C3 4.1(8) . . . . ?
O1 C1 C2 C8 5.5(8) . . . . ?
O2 C1 C2 C8 -173.7(5) . . . . ?
C8 C2 C3 C4 -0.4(7) . . . . ?
C1 C2 C3 C4 -178.1(5) . . . . ?
C2 C3 C4 C6 0.8(8) . . . . ?
C2 C3 C4 C5 176.7(5) . . . . ?
Cd1 O3 C5 O4 0.1(7) 1_454 . . . ?
Cd1 O3 C5 C4 -178.5(6) 1_454 . . . ?
Cd1 O4 C5 O3 -0.2(8) 1_454 . . . ?
Cd1 O4 C5 C4 178.5(5) 1_454 . . . ?
C6 C4 C5 O3 171.4(6) . . . . ?
C3 C4 C5 O3 -4.5(10) . . . . ?
C6 C4 C5 O4 -7.2(9) . . . . ?
C3 C4 C5 O4 176.9(6) . . . . ?
C3 C4 C6 C7 -0.3(8) . . . . ?
C5 C4 C6 C7 -176.2(5) . . . . ?
C4 C6 C7 C8 -0.7(7) . . . . ?
C4 C6 C7 C9 177.4(4) . . . . ?
C6 C7 C8 C2 1.1(7) . . . . ?
C9 C7 C8 C2 -176.9(4) . . . . ?
C3 C2 C8 C7 -0.6(7) . . . . ?
C1 C2 C8 C7 177.2(4) . . . . ?
C6 C7 C9 N1 79.7(5) . . . . ?
C8 C7 C9 N1 -102.2(5) . . . . ?
C10 N1 C9 C7 -151.1(4) . . . . ?
C13 N1 C9 C7 82.1(5) . . . . ?
C9 N1 C10 C12 -57.4(5) . . . . ?
C13 N1 C10 C12 67.0(5) . . . . ?
C9 N1 C10 C11 67.0(5) . . . . ?
C13 N1 C10 C11 -168.5(4) . . . . ?
N1 C10 C11 C12 173.8(4) . . . 2_676 ?
C12 C10 C11 C12 -61.0(5) . . . 2_676 ?
N1 C10 C12 C11 -175.5(4) . . . 2_676 ?
C11 C10 C12 C11 60.6(5) . . . 2_676 ?
C10 N1 C13 C14 58.6(5) . . . . ?
C9 N1 C13 C14 -173.6(4) . . . . ?
N1 C13 C14 C21 88.6(5) . . . . ?
N1 C13 C14 C15 -91.5(5) . . . . ?
C21 C14 C15 C16 -1.5(7) . . . . ?
C13 C14 C15 C16 178.6(4) . . . . ?
C14 C15 C16 C18 0.7(7) . . . . ?
C14 C15 C16 C17 -177.0(4) . . . . ?
Cd1 O5 C17 O6 -5.0(9) . . . . ?
Cd1 O5 C17 C16 172.7(3) . . . . ?
C15 C16 C17 O6 169.8(6) . . . . ?
C18 C16 C17 O6 -7.9(8) . . . . ?
C15 C16 C17 O5 -8.0(7) . . . . ?
C18 C16 C17 O5 174.3(5) . . . . ?
C15 C16 C18 C19 0.7(7) . . . . ?
C17 C16 C18 C19 178.4(5) . . . . ?
C16 C18 C19 C21 -1.4(7) . . . . ?
C16 C18 C19 C20 -180.0(4) . . . . ?
C18 C19 C20 O7 7.8(8) . . . . ?
C21 C19 C20 O7 -170.8(5) . . . . ?
C18 C19 C20 O8 -173.6(5) . . . . ?
C21 C19 C20 O8 7.9(7) . . . . ?
C15 C14 C21 C19 0.8(7) . . . . ?
C13 C14 C21 C19 -179.3(4) . . . . ?
C18 C19 C21 C14 0.6(7) . . . . ?
C20 C19 C21 C14 179.2(4) . . . . ?

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
_geom_hbond_publ_flag
O8 H8 O2 0.84 1.91 2.597(5) 138.1 2_665 yes
N1 H1 O11 1.00 1.74 2.729(6) 167.9 . yes
O11 H11D O6 0.85 1.96 2.695(6) 143.5 2_666 yes

_refine_diff_density_max         3.338
_refine_diff_density_min         -2.839
_refine_diff_density_rms         0.156


####################################################################### 
# 
# 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_L4anhydrous
_database_code_depnum_ccdc_archive 'CCDC 2151373'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_audit_creation_date             2020-11-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl), C42 H40 N2 O16'
_chemical_formula_sum            'C42 H40 Cl2 N2 O16'
_chemical_formula_weight         899.66
_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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6830(17)
_cell_length_b                   22.176(4)
_cell_length_c                   11.103(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.05(3)
_cell_angle_gamma                90
_cell_volume                     2032.8(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3720
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.371
_cell_measurement_theta_min      1.837
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.4342
_exptl_transmission_factor_min   0.3945
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26829
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.837
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3720
_reflns_number_total             4130
_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_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4130
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.062
_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)+(0.0661P)²+1.4799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1192
_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 N(H) groups, All O(H) groups
2. Restrained distances
 O5-H5
 0.84 with sigma of 0.0001
 N1-H1
 0.88 with sigma of 0.0001
3.a Ternary CH refined with riding coordinates:
 C10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C15(H15), C18(H18), C20(H20)
3.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4), O7(H7)
;
_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
Cl1 Cl 0.93114(6) 0.92195(2) 0.33616(5) 0.02951(15) Uani 1 1 d . . . . .
O1 O 1.00646(15) 0.78417(5) 0.55888(12) 0.0226(3) Uani 1 1 d . . . . .
O2 O 0.80176(19) 0.85026(7) 0.50509(17) 0.0399(4) Uani 1 1 d . . . . .
H2 H 0.858858 0.866468 0.465315 0.060 Uiso 1 1 calc R U . . .
O3 O 0.37679(18) 0.84729(6) 0.70305(16) 0.0357(4) Uani 1 1 d . . . . .
O4 O 0.33079(15) 0.76230(6) 0.79492(13) 0.0250(3) Uani 1 1 d . . . . .
H4 H 0.262855 0.783943 0.814569 0.037 Uiso 1 1 calc R U . . .
O5 O 0.33376(18) 0.41198(6) 0.72634(16) 0.0371(4) Uani 1 1 d D . . . .
H5 H 0.2705(5) 0.3885(2) 0.7474(6) 0.056 Uiso 1 1 d D U . . .
O6 O 0.37963(16) 0.32591(6) 0.63788(13) 0.0260(3) Uani 1 1 d . . . . .
O7 O 0.82496(17) 0.31273(6) 0.47429(14) 0.0277(3) Uani 1 1 d . . . . .
H7 H 0.887462 0.293460 0.443802 0.041 Uiso 1 1 calc R U . . .
O8 O 0.98142(17) 0.39152(6) 0.45874(15) 0.0326(3) Uani 1 1 d . . . . .
N1 N 0.77237(15) 0.57445(6) 0.81363(12) 0.0128(3) Uani 1 1 d D . . . .
H1 H 0.6772(3) 0.5751(9) 0.8262(5) 0.019 Uiso 1 1 d D U . . .
C1 C 0.8752(2) 0.80146(8) 0.56311(18) 0.0222(4) Uani 1 1 d . . . . .
C2 C 0.7814(2) 0.76997(7) 0.63630(16) 0.0186(3) Uani 1 1 d . . . . .
C3 C 0.6381(2) 0.79441(8) 0.64649(16) 0.0193(3) Uani 1 1 d . . . . .
H3 H 0.596516 0.830868 0.603845 0.023 Uiso 1 1 calc R U . . .
C4 C 0.5563(2) 0.76524(7) 0.71927(16) 0.0185(3) Uani 1 1 d . . . . .
C5 C 0.4113(2) 0.79515(8) 0.73753(17) 0.0225(4) Uani 1 1 d . . . . .
C6 C 0.6170(2) 0.71222(7) 0.78378(16) 0.0188(3) Uani 1 1 d . . . . .
H6 H 0.560135 0.692412 0.832998 0.023 Uiso 1 1 calc R U . . .
C7 C 0.7623(2) 0.68844(7) 0.77542(16) 0.0169(3) Uani 1 1 d . . . . .
C8 C 0.8431(2) 0.71723(7) 0.70120(16) 0.0189(3) Uani 1 1 d . . . . .
H8 H 0.941214 0.700720 0.694811 0.023 Uiso 1 1 calc R U . . .
C9 C 0.8427(2) 0.63620(7) 0.85774(16) 0.0177(3) Uani 1 1 d . . . . .
H9A H 0.836481 0.643101 0.944194 0.021 Uiso 1 1 calc R U . . .
H9B H 0.958790 0.635912 0.863426 0.021 Uiso 1 1 calc R U . . .
C10 C 0.87232(18) 0.52535(7) 0.89724(14) 0.0118(3) Uani 1 1 d . . . . .
H10 H 0.819471 0.486017 0.864554 0.014 Uiso 1 1 calc R U . . .
C11 C 0.86875(19) 0.53178(7) 1.03331(15) 0.0144(3) Uani 1 1 d . . . . .
H11A H 0.755250 0.533529 1.034377 0.017 Uiso 1 1 calc R U . . .
H11B H 0.923813 0.569535 1.070902 0.017 Uiso 1 1 calc R U . . .
C12 C 1.04484(19) 0.52260(7) 0.88962(15) 0.0143(3) Uani 1 1 d . . . . .
H12A H 1.103589 0.560174 0.924126 0.017 Uiso 1 1 calc R U . . .
H12B H 1.042305 0.518461 0.800243 0.017 Uiso 1 1 calc R U . . .
C13 C 0.7470(2) 0.56470(7) 0.67358(15) 0.0159(3) Uani 1 1 d . . . . .
H13A H 0.659266 0.591567 0.623803 0.019 Uiso 1 1 calc R U . . .
H13B H 0.847337 0.575716 0.654283 0.019 Uiso 1 1 calc R U . . .
C14 C 0.70345(19) 0.49997(7) 0.63404(14) 0.0149(3) Uani 1 1 d . . . . .
C15 C 0.57211(19) 0.47212(7) 0.65930(15) 0.0164(3) Uani 1 1 d . . . . .
H15 H 0.505291 0.494526 0.696491 0.020 Uiso 1 1 calc R U . . .
C16 C 0.5397(2) 0.41146(8) 0.62975(15) 0.0170(3) Uani 1 1 d . . . . .
C17 C 0.4087(2) 0.37925(8) 0.66426(16) 0.0205(4) Uani 1 1 d . . . . .
C18 C 0.6338(2) 0.37850(8) 0.57188(16) 0.0181(3) Uani 1 1 d . . . . .
H18 H 0.610651 0.337162 0.551900 0.022 Uiso 1 1 calc R U . . .
C19 C 0.7620(2) 0.40643(8) 0.54342(15) 0.0183(3) Uani 1 1 d . . . . .
C20 C 0.7974(2) 0.46706(8) 0.57528(15) 0.0175(3) Uani 1 1 d . . . . .
H20 H 0.885666 0.485946 0.556835 0.021 Uiso 1 1 calc R U . . .
C21 C 0.8682(2) 0.37060(8) 0.48637(17) 0.0224(4) Uani 1 1 d . . . . .


_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
O1 C1 1.217(2) . ?
O2 H2 0.8400 . ?
O2 C1 1.318(2) . ?
O3 C5 1.226(2) . ?
O4 H4 0.8400 . ?
O4 C5 1.304(2) . ?
O5 H5 0.84000(17) . ?
O5 C17 1.305(2) . ?
O6 C17 1.226(2) . ?
O7 H7 0.8400 . ?
O7 C21 1.332(2) . ?
O8 C21 1.209(2) . ?
N1 H1 0.8800(2) . ?
N1 C9 1.517(2) . ?
N1 C10 1.5171(19) . ?
N1 C13 1.517(2) . ?
C1 C2 1.490(2) . ?
C2 C3 1.393(2) . ?
C2 C8 1.391(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(2) . ?
C4 C5 1.491(2) . ?
C4 C6 1.393(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(2) . ?
C7 C8 1.392(2) . ?
C7 C9 1.507(2) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 1.0000 . ?
C10 C11 1.527(2) . ?
C10 C12 1.528(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(2) 3_767 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.514(2) . ?
C14 C15 1.400(2) . ?
C14 C20 1.397(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(2) . ?
C16 C17 1.490(2) . ?
C16 C18 1.393(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(2) . ?
C19 C20 1.400(2) . ?
C19 C21 1.498(2) . ?
C20 H20 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O2 H2 109.5 . . ?
C5 O4 H4 109.5 . . ?
C17 O5 H5 106.1(5) . . ?
C21 O7 H7 109.5 . . ?
C9 N1 H1 103.8(12) . . ?
C10 N1 H1 107.6(10) . . ?
C10 N1 C9 110.69(12) . . ?
C13 N1 H1 108.7(4) . . ?
C13 N1 C9 112.06(12) . . ?
C13 N1 C10 113.50(12) . . ?
O1 C1 O2 123.81(16) . . ?
O1 C1 C2 123.35(16) . . ?
O2 C1 C2 112.83(15) . . ?
C3 C2 C1 120.95(15) . . ?
C8 C2 C1 119.25(15) . . ?
C8 C2 C3 119.69(15) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.76(15) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.51(15) . . ?
C3 C4 C6 120.75(15) . . ?
C6 C4 C5 120.44(15) . . ?
O3 C5 O4 124.31(16) . . ?
O3 C5 C4 120.79(16) . . ?
O4 C5 C4 114.88(15) . . ?
C4 C6 H6 120.3 . . ?
C4 C6 C7 119.38(15) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C9 120.56(15) . . ?
C8 C7 C6 119.83(15) . . ?
C8 C7 C9 119.22(15) . . ?
C2 C8 C7 120.57(15) . . ?
C2 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
N1 C9 H9A 108.4 . . ?
N1 C9 H9B 108.4 . . ?
C7 C9 N1 115.69(13) . . ?
C7 C9 H9A 108.4 . . ?
C7 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
N1 C10 H10 107.0 . . ?
N1 C10 C11 110.80(12) . . ?
N1 C10 C12 112.32(12) . . ?
C11 C10 H10 107.0 . . ?
C11 C10 C12 112.29(13) . . ?
C12 C10 H10 107.0 . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C10 C11 C12 108.80(12) . 3_767 ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 3_767 . ?
C12 C11 H11B 109.9 3_767 . ?
C10 C12 C11 108.61(12) . 3_767 ?
C10 C12 H12A 110.0 . . ?
C10 C12 H12B 110.0 . . ?
C11 C12 H12A 110.0 3_767 . ?
C11 C12 H12B 110.0 3_767 . ?
H12A C12 H12B 108.3 . . ?
N1 C13 H13A 109.2 . . ?
N1 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 N1 112.10(12) . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C15 C14 C13 120.40(14) . . ?
C20 C14 C13 120.05(14) . . ?
C20 C14 C15 119.52(15) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.80(15) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 121.15(15) . . ?
C15 C16 C18 120.71(15) . . ?
C18 C16 C17 118.09(15) . . ?
O5 C17 C16 114.48(15) . . ?
O6 C17 O5 124.29(16) . . ?
O6 C17 C16 121.21(15) . . ?
C16 C18 H18 120.1 . . ?
C16 C18 C19 119.72(16) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 119.84(15) . . ?
C18 C19 C21 120.00(15) . . ?
C20 C19 C21 120.04(15) . . ?
C14 C20 C19 120.37(15) . . ?
C14 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
O7 C21 C19 111.22(15) . . ?
O8 C21 O7 124.76(16) . . ?
O8 C21 C19 123.98(16) . . ?

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
_geom_hbond_publ_flag
O2 H2 Cl1 0.84 2.13 2.9347(15) 161.4 . yes
O4 H4 O6 0.84 1.76 2.5941(18) 176.6 2_556 yes
O5 H5 O3 0.8400(2) 1.792(2) 2.6273(19) 172.4(7) 2_546 yes
O7 H7 O1 0.84 1.96 2.6889(18) 145.0 3_766 yes
N1 H1 Cl1 0.8800(2) 2.1741(14) 3.0507(14) 174.0(6) 4_576 yes

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
O1 C1 C2 C3 174.63(17) . . . . ?
O1 C1 C2 C8 -1.6(3) . . . . ?
O2 C1 C2 C3 -4.6(3) . . . . ?
O2 C1 C2 C8 179.17(17) . . . . ?
N1 C10 C11 C12 173.76(12) . . . 3_767 ?
N1 C10 C12 C11 -174.69(12) . . . 3_767 ?
N1 C13 C14 C15 54.47(19) . . . . ?
N1 C13 C14 C20 -123.64(16) . . . . ?
C1 C2 C3 C4 -177.58(16) . . . . ?
C1 C2 C8 C7 176.81(16) . . . . ?
C2 C3 C4 C5 174.77(16) . . . . ?
C2 C3 C4 C6 0.9(3) . . . . ?
C3 C2 C8 C7 0.5(3) . . . . ?
C3 C4 C5 O3 -9.1(3) . . . . ?
C3 C4 C5 O4 172.83(16) . . . . ?
C3 C4 C6 C7 0.3(3) . . . . ?
C4 C6 C7 C8 -1.2(3) . . . . ?
C4 C6 C7 C9 171.60(15) . . . . ?
C5 C4 C6 C7 -173.41(16) . . . . ?
C6 C4 C5 O3 164.79(19) . . . . ?
C6 C4 C5 O4 -13.3(3) . . . . ?
C6 C7 C8 C2 0.8(3) . . . . ?
C6 C7 C9 N1 79.6(2) . . . . ?
C8 C2 C3 C4 -1.3(3) . . . . ?
C8 C7 C9 N1 -107.59(17) . . . . ?
C9 N1 C10 C11 62.82(16) . . . . ?
C9 N1 C10 C12 -63.66(16) . . . . ?
C9 N1 C13 C14 170.53(12) . . . . ?
C9 C7 C8 C2 -172.09(15) . . . . ?
C10 N1 C9 C7 174.97(13) . . . . ?
C10 N1 C13 C14 44.24(17) . . . . ?
C11 C10 C12 C11 59.64(17) . . . 3_767 ?
C12 C10 C11 C12 -59.75(17) . . . 3_767 ?
C13 N1 C9 C7 47.17(18) . . . . ?
C13 N1 C10 C11 -170.17(12) . . . . ?
C13 N1 C10 C12 63.35(16) . . . . ?
C13 C14 C15 C16 -175.90(14) . . . . ?
C13 C14 C20 C19 177.23(15) . . . . ?
C14 C15 C16 C17 175.31(15) . . . . ?
C14 C15 C16 C18 -1.8(2) . . . . ?
C15 C14 C20 C19 -0.9(2) . . . . ?
C15 C16 C17 O5 -2.0(2) . . . . ?
C15 C16 C17 O6 179.73(17) . . . . ?
C15 C16 C18 C19 0.1(3) . . . . ?
C16 C18 C19 C20 1.2(3) . . . . ?
C16 C18 C19 C21 177.33(15) . . . . ?
C17 C16 C18 C19 -177.12(15) . . . . ?
C18 C16 C17 O5 175.20(16) . . . . ?
C18 C16 C17 O6 -3.0(3) . . . . ?
C18 C19 C20 C14 -0.8(2) . . . . ?
C18 C19 C21 O7 -2.3(2) . . . . ?
C18 C19 C21 O8 179.81(18) . . . . ?
C20 C14 C15 C16 2.2(2) . . . . ?
C20 C19 C21 O7 173.84(16) . . . . ?
C20 C19 C21 O8 -4.1(3) . . . . ?
C21 C19 C20 C14 -176.94(15) . . . . ?

_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_8
_database_code_depnum_ccdc_archive 'CCDC 2151381'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H37 Cd2.50 N3 O17.50'
_chemical_formula_weight         1120.72

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'
Cd Cd -0.8075 1.2024 '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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.868(3)
_cell_length_b                   25.914(5)
_cell_length_c                   28.838(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12606(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12798
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.396
_cell_measurement_theta_min      1.412

_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_description       plate
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.4346
_exptl_transmission_factor_min   0.3619
_exptl_absorpt_coefficient_mu    0.892
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.710877
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_reflns_number            81578
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.412
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             12798
_reflns_number_gt                12780
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.988

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+27.5503P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.37(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12798
_refine_ls_number_parameters     597
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.050
_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_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
Cd1A Cd 0.77147(10) 0.39424(4) 0.53226(10) 0.0244(3) Uani 0.890(11) 1 d . . P A
1
Cd1B Cd 0.7490(17) 0.3936(3) 0.5275(4) 0.043(3) Uani 0.110(11) 1 d . U P A 2
Cd2 Cd 1.000000 0.500000 0.27601(8) 0.03183(12) Uani 1 2 d S T P . .
Cd3 Cd 0.45835(2) 0.85496(2) 0.27582(8) 0.02996(10) Uani 1 1 d . . . . .
O1 O 0.4755(3) 0.8076(2) 0.33748(18) 0.0571(12) Uani 1 1 d . . . . .
O2 O 0.3519(3) 0.7750(2) 0.33661(19) 0.0562(12) Uani 1 1 d . . . . .
O3 O 0.2673(2) 0.66747(19) 0.47288(18) 0.0455(10) Uani 1 1 d . . . . .
O4 O 0.3576(2) 0.64101(13) 0.52372(15) 0.0387(9) Uani 1 1 d . . . . .
O5 O 0.8582(2) 0.59934(16) 0.30253(16) 0.0399(9) Uani 1 1 d . . . . .
O6 O 0.9150(3) 0.5273(2) 0.33085(17) 0.0529(12) Uani 1 1 d . . . . .
O7 O 0.8042(4) 0.44882(17) 0.47297(18) 0.0570(13) Uani 1 1 d . . . . .
O8 O 0.6918(3) 0.4809(2) 0.50289(19) 0.0577(12) Uani 1 1 d . . . . .
O9 O 0.7757(4) 0.44555(18) 0.59312(18) 0.0565(14) Uani 1 1 d . . . . .
O10 O 0.8663(3) 0.5006(2) 0.5648(2) 0.0678(15) Uani 1 1 d . . . . .
O11 O 0.5952(2) 0.50197(15) 0.71865(16) 0.0379(8) Uani 1 1 d . . . . .
O12 O 0.5528(2) 0.58313(16) 0.71353(16) 0.0371(8) Uani 1 1 d . . . . .
O13 O 1.0957(2) 0.79135(14) 0.72030(15) 0.0322(7) Uani 1 1 d . . . . .
O14 O 0.9684(2) 0.81299(15) 0.71915(15) 0.0359(8) Uani 1 1 d . . . . .
O15 O 1.1909(2) 0.67135(14) 0.59003(16) 0.0351(8) Uani 1 1 d . . . . .
O16 O 1.1047(2) 0.64565(12) 0.53737(16) 0.0327(7) Uani 1 1 d . . . . .
O17 O 0.57529(19) 0.90983(13) 0.29176(2) 0.0355(8) Uani 1 1 d D U . . .
H17A H 0.5876(8) 0.909(2) 0.26318(11) 0.053 Uiso 1 1 d D U . . .
H17B H 0.6168(3) 0.9026(8) 0.3072(3) 0.053 Uiso 1 1 d D U . . .
N1 N 0.8001(3) 0.68903(16) 0.57942(17) 0.0302(9) Uani 1 1 d . . . . .
H1 H 0.833660 0.661577 0.566693 0.036 Uiso 1 1 calc R U . . .
N2 N 0.6628(3) 0.68140(16) 0.47621(17) 0.0316(9) Uani 1 1 d . . . . .
H2 H 0.631335 0.654494 0.491435 0.038 Uiso 1 1 calc R U . . .
C1 C 0.8417(3) 0.73833(19) 0.5751(2) 0.0328(10) Uani 1 1 d . . . . .
H1A H 0.811069 0.765037 0.590481 0.039 Uiso 1 1 calc R U . . .
H1B H 0.846012 0.747422 0.542611 0.039 Uiso 1 1 calc R U . . .
C2 C 0.9239(3) 0.73606(18) 0.59636(19) 0.0299(10) Uani 1 1 d . . . . .
C3 C 0.9396(3) 0.76183(18) 0.63741(19) 0.0296(9) Uani 1 1 d . . . . .
H3 H 0.899453 0.780598 0.651685 0.035 Uiso 1 1 calc R U . . .
C4 C 1.0145(3) 0.76010(18) 0.6577(2) 0.0302(10) Uani 1 1 d . . . . .
C5 C 1.0757(3) 0.73168(18) 0.63663(19) 0.0287(9) Uani 1 1 d . . . . .
H5 H 1.125998 0.730683 0.649810 0.034 Uiso 1 1 calc R U . . .
C6 C 1.0596(3) 0.70465(18) 0.59512(19) 0.0300(10) Uani 1 1 d . . . . .
C7 C 0.9846(3) 0.70834(18) 0.57552(18) 0.0271(9) Uani 1 1 d . . . . .
H7 H 0.974686 0.691691 0.547545 0.033 Uiso 1 1 calc R U . . .
C8 C 1.0281(3) 0.7894(2) 0.7016(2) 0.0331(11) Uani 1 1 d . . . . .
C9 C 1.1243(3) 0.67198(18) 0.57266(19) 0.0287(9) Uani 1 1 d . . . . .
C10 C 0.7826(3) 0.6775(2) 0.6279(2) 0.0354(11) Uani 1 1 d . . . . .
H10A H 0.742(4) 0.702(3) 0.644(2) 0.042 Uiso 1 1 d . U . . .
H10B H 0.832(4) 0.684(3) 0.643(2) 0.042 Uiso 1 1 d . U . . .
C11 C 0.7546(3) 0.62279(18) 0.63497(19) 0.0294(9) Uani 1 1 d . . . . .
C12 C 0.7917(3) 0.5825(2) 0.6108(2) 0.0372(11) Uani 1 1 d . . . . .
H12 H 0.833603 0.589568 0.590787 0.045 Uiso 1 1 calc R U . . .
C13 C 0.7660(4) 0.5323(2) 0.6167(2) 0.0372(12) Uani 1 1 d . . . . .
C14 C 0.7060(3) 0.5212(2) 0.6481(2) 0.0363(11) Uani 1 1 d . . . . .
H14 H 0.691189 0.487046 0.653098 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6676(3) 0.5607(2) 0.67208(19) 0.0315(10) Uani 1 1 d . . . . .
C16 C 0.6921(3) 0.61187(19) 0.66434(19) 0.0306(10) Uani 1 1 d . . . . .
H16 H 0.665810 0.638746 0.679201 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8069(4) 0.4893(2) 0.5888(2) 0.0483(15) Uani 1 1 d . . . . .
C18 C 0.6002(3) 0.5492(2) 0.7034(2) 0.0318(10) Uani 1 1 d . . . . .
C19 C 0.7250(3) 0.6910(2) 0.5530(2) 0.0305(10) Uani 1 1 d . . . . .
H19A H 0.697878 0.723063 0.560070 0.037 Uiso 1 1 calc R U . . .
H19B H 0.691220 0.662811 0.562880 0.037 Uiso 1 1 calc R U . . .
C20 C 0.7376(3) 0.6874(2) 0.5009(2) 0.0320(10) Uani 1 1 d . . . . .
H20A H 0.764038 0.718412 0.490106 0.038 Uiso 1 1 calc R U . . .
H20B H 0.771637 0.658230 0.494086 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6184(3) 0.7309(2) 0.4779(2) 0.0372(11) Uani 1 1 d . . . . .
H21A H 0.647880 0.756749 0.460807 0.045 Uiso 1 1 calc R U . . .
H21B H 0.615054 0.742191 0.509889 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5360(3) 0.72764(19) 0.45826(18) 0.0295(10) Uani 1 1 d . . . . .
C23 C 0.4767(3) 0.70005(19) 0.48094(19) 0.0336(11) Uani 1 1 d . . . . .
H23 H 0.488420 0.682896 0.508418 0.040 Uiso 1 1 calc R U . . .
C24 C 0.4006(3) 0.69778(19) 0.46317(18) 0.0294(10) Uani 1 1 d . . . . .
C25 C 0.3809(3) 0.7240(2) 0.4228(2) 0.0333(10) Uani 1 1 d . . . . .
H25 H 0.329218 0.723081 0.411559 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4397(3) 0.7518(2) 0.3990(2) 0.0340(11) Uani 1 1 d . . . . .
C27 C 0.5162(4) 0.7535(2) 0.4169(2) 0.0352(11) Uani 1 1 d . . . . .
H27 H 0.555051 0.772128 0.401290 0.042 Uiso 1 1 calc R U . . .
C28 C 0.3363(3) 0.66656(19) 0.4874(2) 0.0336(11) Uani 1 1 d . . . . .
C29 C 0.4198(4) 0.7800(2) 0.3541(2) 0.0430(13) Uani 1 1 d . . . . .
C30 C 0.6766(3) 0.6666(2) 0.4278(2) 0.0371(12) Uani 1 1 d . . . . .
H30A H 0.706566 0.693819 0.412820 0.045 Uiso 1 1 calc R U . . .
H30B H 0.625823 0.664114 0.412259 0.045 Uiso 1 1 calc R U . . .
C31 C 0.7210(3) 0.6157(2) 0.42113(19) 0.0301(10) Uani 1 1 d . . . . .
C32 C 0.7131(3) 0.5736(2) 0.4508(2) 0.0351(11) Uani 1 1 d . . . . .
H32 H 0.678991 0.575634 0.476048 0.042 Uiso 1 1 calc R U . . .
C33 C 0.7561(4) 0.5283(2) 0.4429(2) 0.0366(11) Uani 1 1 d . . . . .
C34 C 0.8052(3) 0.5249(2) 0.4050(2) 0.0345(11) Uani 1 1 d . . . . .
H34 H 0.834441 0.494995 0.399871 0.041 Uiso 1 1 calc R U . . .
C35 C 0.8114(3) 0.5662(2) 0.3741(2) 0.0316(10) Uani 1 1 d . . . . .
C36 C 0.7706(3) 0.6126(2) 0.3833(2) 0.0323(11) Uani 1 1 d . . . . .
H36 H 0.777131 0.640983 0.363940 0.039 Uiso 1 1 calc R U . . .
C37 C 0.8664(3) 0.5639(2) 0.3328(2) 0.0329(10) Uani 1 1 d . . . . .
C38 C 0.7494(4) 0.4832(2) 0.4755(2) 0.0425(12) Uani 1 1 d . . . . .
O18 O 1.000000 0.500000 0.5143(3) 0.0641(19) Uani 1 2 d DGS T P . .
H18 H 0.992462 0.527496 0.529782 0.096 Uiso 1 1 d DG U . B 1
N3 N 0.8906(3) 0.8997(2) 0.6787(2) 0.0505(13) Uani 1 1 d . . . . .
H3A H 0.920704 0.878538 0.695457 0.061 Uiso 1 1 calc R U . . .
H3B H 0.892541 0.930648 0.692061 0.061 Uiso 1 1 calc R U . . .
C39 C 0.9274(8) 0.9041(3) 0.6289(3) 0.084(3) Uani 1 1 d . . . . .
H39A H 0.982626 0.912683 0.631320 0.127 Uiso 1 1 calc R U . . .
H39B H 0.900376 0.930611 0.611800 0.127 Uiso 1 1 calc R U . . .
H39C H 0.921771 0.871756 0.613002 0.127 Uiso 1 1 calc R U . . .
C40 C 0.8076(5) 0.8809(3) 0.6808(4) 0.071(2) Uani 1 1 d . . . . .
H40A H 0.801870 0.851459 0.660826 0.106 Uiso 1 1 calc R U . . .
H40B H 0.772421 0.907761 0.670763 0.106 Uiso 1 1 calc R U . . .
H40C H 0.794960 0.871233 0.712041 0.106 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1A O9 2.203(5) . ?
Cd1A O7 2.287(5) . ?
Cd1A O16 2.336(4) 2_765 ?
Cd1A O4 2.375(4) 2_665 ?
Cd1A O3 2.433(5) 2_665 ?
Cd1A O15 2.463(4) 2_765 ?
Cd1B O4 2.01(3) 2_665 ?
Cd1B O3 2.250(11) 2_665 ?
Cd1B O7 2.323(17) . ?
Cd1B O9 2.365(12) . ?
Cd1B O8 2.561(15) . ?
Cd2 O6 2.249(4) . ?
Cd2 O6 2.249(4) 2_765 ?
Cd2 O11 2.306(4) 8_644 ?
Cd2 O11 2.306(4) 7_554 ?
Cd3 O1 2.180(5) . ?
Cd3 O5 2.202(4) 3_465 ?
Cd3 O14 2.320(4) 8_644 ?
Cd3 O12 2.416(4) 6_664 ?
Cd3 O13 2.473(4) 8_644 ?
Cd3 O17 2.475(3) . ?
O1 C29 1.273(8) . ?
O2 C29 1.259(8) . ?
O3 C28 1.238(7) . ?
O4 C28 1.289(7) . ?
O5 C37 1.274(7) . ?
O6 C37 1.256(7) . ?
O7 C38 1.287(9) . ?
O8 C38 1.253(8) . ?
O9 C17 1.255(8) . ?
O10 C17 1.251(9) . ?
O11 C18 1.304(7) . ?
O12 C18 1.224(7) . ?
O13 C8 1.263(7) . ?
O14 C8 1.282(7) . ?
O15 C9 1.231(6) . ?
O16 C9 1.269(6) . ?
O17 H17A 0.8500(3) . ?
O17 H17B 0.8500(2) . ?
N1 C10 1.460(7) . ?
N1 C1 1.462(6) . ?
N1 C19 1.479(7) . ?
N1 H1 0.9800 . ?
N2 C20 1.457(7) . ?
N2 C30 1.466(6) . ?
N2 C21 1.485(6) . ?
N2 H2 0.9800 . ?
C1 C2 1.518(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.384(7) . ?
C2 C7 1.387(7) . ?
C3 C4 1.393(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(7) . ?
C4 C8 1.495(8) . ?
C5 C6 1.413(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(7) . ?
C6 C9 1.525(7) . ?
C7 H7 0.9300 . ?
C10 C11 1.508(7) . ?
C10 H10A 1.04(7) . ?
C10 H10B 0.96(7) . ?
C11 C16 1.382(7) . ?
C11 C12 1.403(7) . ?
C12 C13 1.382(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(8) . ?
C13 C17 1.539(8) . ?
C14 C15 1.397(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.407(7) . ?
C15 C18 1.481(7) . ?
C16 H16 0.9300 . ?
C19 C20 1.520(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.503(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.392(8) . ?
C22 C27 1.408(7) . ?
C23 C24 1.384(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(7) . ?
C24 C28 1.523(7) . ?
C25 C26 1.405(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.391(9) . ?
C26 C29 1.525(8) . ?
C27 H27 0.9300 . ?
C30 C31 1.528(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C36 1.377(7) . ?
C31 C32 1.392(8) . ?
C32 C33 1.398(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(8) . ?
C33 C38 1.504(8) . ?
C34 C35 1.396(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.411(7) . ?
C35 C37 1.511(7) . ?
C36 H36 0.9300 . ?
O18 H18 0.8500 . ?
O18 H18 0.85(10) 2_765 ?
N3 C40 1.482(10) . ?
N3 C39 1.571(11) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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
O9 Cd1A O7 102.39(17) . . ?
O9 Cd1A O16 100.8(2) . 2_765 ?
O7 Cd1A O16 96.01(18) . 2_765 ?
O9 Cd1A O4 110.16(18) . 2_665 ?
O7 Cd1A O4 112.5(2) . 2_665 ?
O16 Cd1A O4 131.05(13) 2_765 2_665 ?
O9 Cd1A O3 165.09(19) . 2_665 ?
O7 Cd1A O3 86.86(19) . 2_665 ?
O16 Cd1A O3 89.65(14) 2_765 2_665 ?
O4 Cd1A O3 55.08(14) 2_665 2_665 ?
O9 Cd1A O15 82.48(17) . 2_765 ?
O7 Cd1A O15 150.49(18) . 2_765 ?
O16 Cd1A O15 54.65(13) 2_765 2_765 ?
O4 Cd1A O15 92.35(13) 2_665 2_765 ?
O3 Cd1A O15 95.27(15) 2_665 2_765 ?
O4 Cd1B O3 62.6(5) 2_665 2_665 ?
O4 Cd1B O7 126.6(8) 2_665 . ?
O3 Cd1B O7 90.4(6) 2_665 . ?
O4 Cd1B O9 117.9(10) 2_665 . ?
O3 Cd1B O9 169.7(7) 2_665 . ?
O7 Cd1B O9 96.6(5) . . ?
O4 Cd1B O8 92.4(9) 2_665 . ?
O3 Cd1B O8 112.4(6) 2_665 . ?
O7 Cd1B O8 54.4(3) . . ?
O9 Cd1B O8 77.9(3) . . ?
O6 Cd2 O6 90.6(2) . 2_765 ?
O6 Cd2 O11 93.05(16) . 8_644 ?
O6 Cd2 O11 162.83(16) 2_765 8_644 ?
O6 Cd2 O11 162.84(16) . 7_554 ?
O6 Cd2 O11 93.05(16) 2_765 7_554 ?
O11 Cd2 O11 88.4(2) 8_644 7_554 ?
O1 Cd3 O5 96.84(18) . 3_465 ?
O1 Cd3 O14 103.90(18) . 8_644 ?
O5 Cd3 O14 155.12(15) 3_465 8_644 ?
O1 Cd3 O12 172.22(19) . 6_664 ?
O5 Cd3 O12 80.99(15) 3_465 6_664 ?
O14 Cd3 O12 80.14(14) 8_644 6_664 ?
O1 Cd3 O13 101.64(18) . 8_644 ?
O5 Cd3 O13 107.58(13) 3_465 8_644 ?
O14 Cd3 O13 55.09(12) 8_644 8_644 ?
O12 Cd3 O13 86.13(13) 6_664 8_644 ?
O1 Cd3 O17 93.81(17) . . ?
O5 Cd3 O17 103.73(13) 3_465 . ?
O14 Cd3 O17 88.61(11) 8_644 . ?
O12 Cd3 O17 79.53(11) 6_664 . ?
O13 Cd3 O17 142.89(10) 8_644 . ?
C29 O1 Cd3 121.7(4) . . ?
C28 O3 Cd1B 82.2(8) . 2_665 ?
C28 O3 Cd1A 90.1(3) . 2_665 ?
C28 O4 Cd1B 91.4(6) . 2_665 ?
C28 O4 Cd1A 91.5(3) . 2_665 ?
C37 O5 Cd3 123.0(3) . 3_565 ?
C37 O6 Cd2 133.3(4) . . ?
C38 O7 Cd1A 102.2(4) . . ?
C38 O7 Cd1B 95.7(7) . . ?
C38 O8 Cd1B 85.7(7) . . ?
C17 O9 Cd1A 118.6(4) . . ?
C17 O9 Cd1B 121.0(6) . . ?
C18 O11 Cd2 107.9(3) . 7_455 ?
C18 O12 Cd3 134.8(3) . 6_665 ?
C8 O13 Cd3 88.3(3) . 8_645 ?
C8 O14 Cd3 94.8(3) . 8_645 ?
C9 O15 Cd1A 88.2(3) . 2_765 ?
C9 O16 Cd1A 93.2(3) . 2_765 ?
Cd3 O17 Cd2 95.23(11) . 3_465 ?
Cd3 O17 H17A 90(3) . . ?
Cd2 O17 H17A 88(3) 3_465 . ?
Cd3 O17 H17B 128.8(13) . . ?
Cd2 O17 H17B 131.8(14) 3_465 . ?
H17A O17 H17B 107.6(8) . . ?
C10 N1 C1 110.9(4) . . ?
C10 N1 C19 109.1(4) . . ?
C1 N1 C19 109.6(4) . . ?
C10 N1 H1 109.1 . . ?
C1 N1 H1 109.1 . . ?
C19 N1 H1 109.1 . . ?
C20 N2 C30 110.8(4) . . ?
C20 N2 C21 109.2(4) . . ?
C30 N2 C21 109.7(4) . . ?
C20 N2 H2 109.0 . . ?
C30 N2 H2 109.0 . . ?
C21 N2 H2 109.0 . . ?
N1 C1 C2 111.7(4) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 C7 118.7(5) . . ?
C3 C2 C1 120.0(5) . . ?
C7 C2 C1 121.3(5) . . ?
C2 C3 C4 121.1(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 C8 118.5(5) . . ?
C5 C4 C8 121.3(5) . . ?
C4 C5 C6 119.0(5) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 119.0(5) . . ?
C7 C6 C9 121.1(4) . . ?
C5 C6 C9 119.8(5) . . ?
C2 C7 C6 122.1(5) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
O13 C8 O14 121.5(5) . . ?
O13 C8 C4 121.3(5) . . ?
O14 C8 C4 117.2(5) . . ?
O13 C8 Cd3 64.3(3) . 8_645 ?
O14 C8 Cd3 57.5(3) . 8_645 ?
C4 C8 Cd3 171.6(4) . 8_645 ?
O15 C9 O16 123.8(5) . . ?
O15 C9 C6 119.2(4) . . ?
O16 C9 C6 116.9(4) . . ?
O15 C9 Cd1A 64.9(3) . 2_765 ?
O16 C9 Cd1A 59.0(3) . 2_765 ?
C6 C9 Cd1A 174.1(3) . 2_765 ?
N1 C10 C11 112.7(4) . . ?
N1 C10 H10A 115(4) . . ?
C11 C10 H10A 108(4) . . ?
N1 C10 H10B 102(4) . . ?
C11 C10 H10B 113(4) . . ?
H10A C10 H10B 106(6) . . ?
C16 C11 C12 119.5(5) . . ?
C16 C11 C10 121.0(5) . . ?
C12 C11 C10 119.5(5) . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 C17 118.4(5) . . ?
C14 C13 C17 121.1(5) . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 118.5(5) . . ?
C14 C15 C18 120.7(5) . . ?
C16 C15 C18 120.8(5) . . ?
C11 C16 C15 121.0(5) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
O10 C17 O9 127.0(6) . . ?
O10 C17 C13 118.6(6) . . ?
O9 C17 C13 114.5(6) . . ?
O12 C18 O11 123.4(5) . . ?
O12 C18 C15 120.2(5) . . ?
O11 C18 C15 116.4(5) . . ?
N1 C19 C20 112.8(4) . . ?
N1 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N1 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N2 C20 C19 111.7(4) . . ?
N2 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
N2 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N2 C21 C22 114.0(4) . . ?
N2 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N2 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C27 118.2(5) . . ?
C23 C22 C21 121.0(5) . . ?
C27 C22 C21 120.7(5) . . ?
C24 C23 C22 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.8(5) . . ?
C23 C24 C28 120.8(5) . . ?
C25 C24 C28 118.4(5) . . ?
C24 C25 C26 119.4(5) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 119.4(5) . . ?
C27 C26 C29 120.2(5) . . ?
C25 C26 C29 120.3(5) . . ?
C26 C27 C22 121.2(5) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
O3 C28 O4 123.2(5) . . ?
O3 C28 C24 120.2(5) . . ?
O4 C28 C24 116.6(5) . . ?
O3 C28 Cd1B 67.3(7) . 2_665 ?
O4 C28 Cd1B 56.4(6) . 2_665 ?
C24 C28 Cd1B 170.6(7) . 2_665 ?
O3 C28 Cd1A 63.0(3) . 2_665 ?
O4 C28 Cd1A 60.4(3) . 2_665 ?
C24 C28 Cd1A 176.2(4) . 2_665 ?
O2 C29 O1 125.3(6) . . ?
O2 C29 C26 119.4(6) . . ?
O1 C29 C26 115.3(6) . . ?
N2 C30 C31 115.1(4) . . ?
N2 C30 H30A 108.5 . . ?
C31 C30 H30A 108.5 . . ?
N2 C30 H30B 108.5 . . ?
C31 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C36 C31 C32 119.9(5) . . ?
C36 C31 C30 116.6(5) . . ?
C32 C31 C30 123.5(4) . . ?
C31 C32 C33 120.6(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 119.7(5) . . ?
C34 C33 C38 119.5(5) . . ?
C32 C33 C38 120.8(6) . . ?
C33 C34 C35 120.2(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 119.8(5) . . ?
C34 C35 C37 121.2(5) . . ?
C36 C35 C37 118.8(5) . . ?
C31 C36 C35 119.7(5) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
O6 C37 O5 125.8(5) . . ?
O6 C37 C35 117.8(5) . . ?
O5 C37 C35 116.5(4) . . ?
O8 C38 O7 124.1(5) . . ?
O8 C38 C33 119.2(6) . . ?
O7 C38 C33 116.7(6) . . ?
H18 O18 H18 116.8 . 2_765 ?
C40 N3 C39 115.7(7) . . ?
C40 N3 H3A 108.4 . . ?
C39 N3 H3A 108.4 . . ?
C40 N3 H3B 108.4 . . ?
C39 N3 H3B 108.4 . . ?
H3A N3 H3B 107.4 . . ?
N3 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C40 H40A 109.5 . . ?
N3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 C1 C2 66.9(6) . . . . ?
C19 N1 C1 C2 -172.6(4) . . . . ?
N1 C1 C2 C3 -108.5(5) . . . . ?
N1 C1 C2 C7 71.3(6) . . . . ?
C7 C2 C3 C4 -0.1(7) . . . . ?
C1 C2 C3 C4 179.7(4) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C2 C3 C4 C8 179.0(4) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C8 C4 C5 C6 180.0(4) . . . . ?
C4 C5 C6 C7 2.1(7) . . . . ?
C4 C5 C6 C9 -177.8(4) . . . . ?
C3 C2 C7 C6 1.6(7) . . . . ?
C1 C2 C7 C6 -178.2(4) . . . . ?
C5 C6 C7 C2 -2.6(7) . . . . ?
C9 C6 C7 C2 177.2(4) . . . . ?
Cd3 O13 C8 O14 -6.3(5) 8_645 . . . ?
Cd3 O13 C8 C4 172.9(4) 8_645 . . . ?
Cd3 O14 C8 O13 6.7(5) 8_645 . . . ?
Cd3 O14 C8 C4 -172.5(4) 8_645 . . . ?
C3 C4 C8 O13 -176.5(5) . . . . ?
C5 C4 C8 O13 2.8(7) . . . . ?
C3 C4 C8 O14 2.8(7) . . . . ?
C5 C4 C8 O14 -177.9(5) . . . . ?
Cd1A O15 C9 O16 -2.7(5) 2_765 . . . ?
Cd1A O15 C9 C6 175.2(4) 2_765 . . . ?
Cd1A O16 C9 O15 2.8(5) 2_765 . . . ?
Cd1A O16 C9 C6 -175.1(4) 2_765 . . . ?
C7 C6 C9 O15 177.1(5) . . . . ?
C5 C6 C9 O15 -3.1(7) . . . . ?
C7 C6 C9 O16 -4.9(7) . . . . ?
C5 C6 C9 O16 175.0(4) . . . . ?
C1 N1 C10 C11 -168.7(4) . . . . ?
C19 N1 C10 C11 70.4(6) . . . . ?
N1 C10 C11 C16 -137.7(5) . . . . ?
N1 C10 C11 C12 41.3(7) . . . . ?
C16 C11 C12 C13 -0.5(9) . . . . ?
C10 C11 C12 C13 -179.4(5) . . . . ?
C11 C12 C13 C14 -2.9(9) . . . . ?
C11 C12 C13 C17 178.7(6) . . . . ?
C12 C13 C14 C15 3.7(9) . . . . ?
C17 C13 C14 C15 -177.9(6) . . . . ?
C13 C14 C15 C16 -1.1(8) . . . . ?
C13 C14 C15 C18 176.3(5) . . . . ?
C12 C11 C16 C15 3.1(8) . . . . ?
C10 C11 C16 C15 -178.0(5) . . . . ?
C14 C15 C16 C11 -2.3(8) . . . . ?
C18 C15 C16 C11 -179.7(5) . . . . ?
Cd1A O9 C17 O10 -36.9(10) . . . . ?
Cd1B O9 C17 O10 -47.2(13) . . . . ?
Cd1A O9 C17 C13 143.4(5) . . . . ?
Cd1B O9 C17 C13 133.0(9) . . . . ?
C12 C13 C17 O10 6.1(10) . . . . ?
C14 C13 C17 O10 -172.3(7) . . . . ?
C12 C13 C17 O9 -174.2(6) . . . . ?
C14 C13 C17 O9 7.4(9) . . . . ?
Cd3 O12 C18 O11 87.9(6) 6_665 . . . ?
Cd3 O12 C18 C15 -92.3(6) 6_665 . . . ?
Cd2 O11 C18 O12 -10.4(6) 7_455 . . . ?
Cd2 O11 C18 C15 169.8(4) 7_455 . . . ?
C14 C15 C18 O12 -158.6(5) . . . . ?
C16 C15 C18 O12 18.6(8) . . . . ?
C14 C15 C18 O11 21.1(7) . . . . ?
C16 C15 C18 O11 -161.6(5) . . . . ?
C10 N1 C19 C20 -163.5(5) . . . . ?
C1 N1 C19 C20 74.8(6) . . . . ?
C30 N2 C20 C19 -167.4(4) . . . . ?
C21 N2 C20 C19 71.6(6) . . . . ?
N1 C19 C20 N2 171.1(4) . . . . ?
C20 N2 C21 C22 -173.3(4) . . . . ?
C30 N2 C21 C22 65.1(6) . . . . ?
N2 C21 C22 C23 69.4(6) . . . . ?
N2 C21 C22 C27 -112.1(5) . . . . ?
C27 C22 C23 C24 0.5(7) . . . . ?
C21 C22 C23 C24 179.0(4) . . . . ?
C22 C23 C24 C25 -1.5(7) . . . . ?
C22 C23 C24 C28 178.6(4) . . . . ?
C23 C24 C25 C26 1.9(7) . . . . ?
C28 C24 C25 C26 -178.1(4) . . . . ?
C24 C25 C26 C27 -1.4(8) . . . . ?
C24 C25 C26 C29 178.8(5) . . . . ?
C25 C26 C27 C22 0.4(8) . . . . ?
C29 C26 C27 C22 -179.8(5) . . . . ?
C23 C22 C27 C26 0.0(8) . . . . ?
C21 C22 C27 C26 -178.5(5) . . . . ?
Cd1B O3 C28 O4 -8.0(6) 2_665 . . . ?
Cd1A O3 C28 O4 -4.2(5) 2_665 . . . ?
Cd1B O3 C28 C24 173.8(5) 2_665 . . . ?
Cd1A O3 C28 C24 177.7(4) 2_665 . . . ?
Cd1B O4 C28 O3 8.9(6) 2_665 . . . ?
Cd1A O4 C28 O3 4.3(5) 2_665 . . . ?
Cd1B O4 C28 C24 -172.8(5) 2_665 . . . ?
Cd1A O4 C28 C24 -177.5(3) 2_665 . . . ?
C23 C24 C28 O3 175.4(5) . . . . ?
C25 C24 C28 O3 -4.6(7) . . . . ?
C23 C24 C28 O4 -2.9(6) . . . . ?
C25 C24 C28 O4 177.1(4) . . . . ?
Cd3 O1 C29 O2 3.3(10) . . . . ?
Cd3 O1 C29 C26 -176.3(4) . . . . ?
C27 C26 C29 O2 174.8(6) . . . . ?
C25 C26 C29 O2 -5.4(8) . . . . ?
C27 C26 C29 O1 -5.5(8) . . . . ?
C25 C26 C29 O1 174.3(5) . . . . ?
C20 N2 C30 C31 60.2(6) . . . . ?
C21 N2 C30 C31 -179.1(5) . . . . ?
N2 C30 C31 C36 -146.6(5) . . . . ?
N2 C30 C31 C32 33.6(8) . . . . ?
C36 C31 C32 C33 0.9(8) . . . . ?
C30 C31 C32 C33 -179.3(5) . . . . ?
C31 C32 C33 C34 -1.4(9) . . . . ?
C31 C32 C33 C38 178.5(5) . . . . ?
C32 C33 C34 C35 -0.9(8) . . . . ?
C38 C33 C34 C35 179.2(5) . . . . ?
C33 C34 C35 C36 3.7(8) . . . . ?
C33 C34 C35 C37 178.5(5) . . . . ?
C32 C31 C36 C35 1.9(8) . . . . ?
C30 C31 C36 C35 -177.9(5) . . . . ?
C34 C35 C36 C31 -4.2(8) . . . . ?
C37 C35 C36 C31 -179.1(5) . . . . ?
Cd2 O6 C37 O5 -6.2(10) . . . . ?
Cd2 O6 C37 C35 172.6(4) . . . . ?
Cd3 O5 C37 O6 -51.1(8) 3_565 . . . ?
Cd3 O5 C37 C35 130.1(4) 3_565 . . . ?
C34 C35 C37 O6 -10.4(8) . . . . ?
C36 C35 C37 O6 164.5(5) . . . . ?
C34 C35 C37 O5 168.5(5) . . . . ?
C36 C35 C37 O5 -16.6(7) . . . . ?
Cd1B O8 C38 O7 -2.7(8) . . . . ?
Cd1B O8 C38 C33 177.0(6) . . . . ?
Cd1A O7 C38 O8 -4.7(8) . . . . ?
Cd1B O7 C38 O8 3.0(8) . . . . ?
Cd1A O7 C38 C33 175.6(4) . . . . ?
Cd1B O7 C38 C33 -176.7(6) . . . . ?
C34 C33 C38 O8 -162.7(6) . . . . ?
C32 C33 C38 O8 17.4(9) . . . . ?
C34 C33 C38 O7 17.0(9) . . . . ?
C32 C33 C38 O7 -162.9(6) . . . . ?

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
_geom_hbond_publ_flag
O18 H18^a O10 0.85 2.46 2.685(7) 96.2 . yes
N3 H3A O14 0.89 2.00 2.852(7) 159.8 . yes

_refine_diff_density_max         1.372
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.076


####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2151378'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_audit_creation_date             2021-06-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H33 Cu3 N2 O19, C3 H7 N O, 2.25(O)'
_chemical_formula_sum            'C45 H40 Cu3 N3 O22.25'
_chemical_formula_weight         1169.42
_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'

_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           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   29.643(6)
_cell_length_b                   18.639(4)
_cell_length_c                   27.125(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14987(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5851
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.377
_cell_measurement_theta_min      1.291
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7463
_exptl_transmission_factor_min   0.4478
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            99844
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.377
_diffrn_reflns_theta_min         1.291
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_wavelength     0.710919
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Omega Scan'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5851
_reflns_number_total             7972
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.933
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         7972
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0746
_refine_ls_restrained_S_all      1.044
_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)+(0.1505P)²+49.8177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2501
_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
2. Restrained distances
 O6A-C17
 1.26 with sigma of 0.02
 O5B-C17
 1.26 with sigma of 0.01
 O12_$2-H11
 1.882 with sigma of 0.02
 H10_$1-H10
 1.415 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(O5B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(O15) \\sim Ueq, Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.001
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6A) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
4. Others
 Fixed Sof: H9(0.5) H10(0.5) H11(0.5) O5A(0.75) O6A(0.75) O5B(0.25) O6B(0.25)
 O12(0.5) N2(0.5) C22(0.5) H22(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5)
 C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) O13(0.25) O14(0.25) O16(0.125)
5.a Ternary CH refined with riding coordinates:
 C10(H10A)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
5.c Me refined with riding coordinates:
 C24(H24A,H24B,H24C)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C15(H15), C18(H18), C21(H21), C22(H22)
5.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
5.f Idealised tetrahedral OH refined as rotating group:
 O9(H9), O10(H10), O11(H11)
;
_atom_sites_solution_hydrogens   geom
_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 0.26274(3) 0.16083(4) 0.250000 0.0476(2) Uani 1 2 d S T P . .
Cu2 Cu 0.500000 0.04441(4) 0.53826(3) 0.0406(2) Uani 1 2 d S T P . .
Cu3 Cu 0.19975(3) 0.53321(4) 0.250000 0.0472(2) Uani 1 2 d S T P . .
O1 O 0.30788(13) 0.1801(2) 0.30091(14) 0.0592(9) Uani 1 1 d . . . . .
O2 O 0.34033(11) 0.07163(18) 0.30156(13) 0.0530(8) Uani 1 1 d . . . . .
O3 O 0.45394(11) 0.01983(18) 0.43406(12) 0.0502(8) Uani 1 1 d . . . . .
O4 O 0.45468(11) 0.09459(18) 0.49865(13) 0.0530(8) Uani 1 1 d . . . . .
O7 O 0.27776(14) 0.6224(2) 0.29992(17) 0.0731(11) Uani 1 1 d . . . . .
O8 O 0.24501(13) 0.5141(2) 0.30174(14) 0.0616(9) Uani 1 1 d . . . . .
O9 O 0.2344(3) 0.2661(4) 0.250000 0.0829(19) Uani 1 2 d S T P . .
H9 H 0.221294 0.273089 0.223815 0.124 Uiso 0.5 1 calc R U P . .
O10 O 0.500000 0.1214(4) 0.5972(2) 0.0819(18) Uani 1 2 d S T P . .
H10 H 0.523280 0.117300 0.613291 0.123 Uiso 0.5 1 calc DR U P . .
O11 O 0.1701(2) 0.4283(3) 0.250000 0.0764(16) Uani 1 2 d S T P . .
H11 H 0.177764 0.406745 0.275008 0.115 Uiso 0.5 1 calc DR U P . .
N1 N 0.31643(16) 0.3320(2) 0.44615(16) 0.0567(10) Uani 1 1 d . . . . .
C1 C 0.33492(16) 0.1343(3) 0.31777(18) 0.0505(11) Uani 1 1 d . . . . .
C2 C 0.36196(16) 0.1560(3) 0.36227(17) 0.0478(10) Uani 1 1 d . . . . .
C3 C 0.39138(15) 0.1084(3) 0.38548(17) 0.0460(10) Uani 1 1 d . . . . .
H3 H 0.397081 0.063685 0.371670 0.055 Uiso 1 1 calc R U . . .
C4 C 0.41207(15) 0.1281(3) 0.42917(18) 0.0462(10) Uani 1 1 d . . . . .
C5 C 0.44248(14) 0.0772(3) 0.45616(18) 0.0455(10) Uani 1 1 d . . . . .
C6 C 0.40407(16) 0.1955(3) 0.44933(18) 0.0498(11) Uani 1 1 d . . . . .
H6 H 0.417898 0.208114 0.478863 0.060 Uiso 1 1 calc R U . . .
C7 C 0.37575(16) 0.2442(3) 0.42607(19) 0.0523(11) Uani 1 1 d . . . . .
C8 C 0.35441(17) 0.2236(3) 0.38229(19) 0.0528(11) Uani 1 1 d . . . . .
H8 H 0.335013 0.255311 0.366466 0.063 Uiso 1 1 calc R U . . .
C9 C 0.36516(19) 0.3159(3) 0.4486(2) 0.0612(14) Uani 1 1 d . . . . .
H9A H 0.374806 0.316116 0.482808 0.073 Uiso 1 1 calc R U . . .
H9B H 0.381813 0.353013 0.431374 0.073 Uiso 1 1 calc R U . . .
C10 C 0.28828(18) 0.2782(3) 0.47164(18) 0.0569(12) Uani 1 1 d . . . . .
H10A H 0.301524 0.231214 0.464265 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2406(2) 0.2774(4) 0.4503(2) 0.0657(15) Uani 1 1 d . . . . .
H11A H 0.225691 0.322476 0.457687 0.079 Uiso 1 1 calc R U . . .
H11B H 0.242089 0.272308 0.414760 0.079 Uiso 1 1 calc R U . . .
C12 C 0.2134(2) 0.2155(3) 0.47205(19) 0.0624(14) Uani 1 1 d . . . . .
H12A H 0.227116 0.170206 0.462866 0.075 Uiso 1 1 calc R U . . .
H12B H 0.182934 0.216395 0.458885 0.075 Uiso 1 1 calc R U . . .
C13 C 0.3076(2) 0.4063(3) 0.4629(2) 0.0665(15) Uani 1 1 d . . . . .
H13A H 0.323280 0.414157 0.493812 0.080 Uiso 1 1 calc R U . . .
H13B H 0.275587 0.411702 0.469017 0.080 Uiso 1 1 calc R U . . .
C14 C 0.3221(2) 0.4620(3) 0.4271(2) 0.0592(13) Uani 1 1 d . . . . .
C15 C 0.3620(2) 0.4991(3) 0.4334(2) 0.0664(15) Uani 1 1 d . . . . .
H15 H 0.381887 0.484994 0.458097 0.080 Uiso 1 1 calc R U . . .
C16 C 0.3730(2) 0.5569(4) 0.4036(3) 0.0771(17) Uani 1 1 d . . . . .
C17 C 0.4155(3) 0.5998(6) 0.4155(4) 0.117(3) Uani 1 1 d D . . . .
C18 C 0.3444(2) 0.5773(3) 0.3659(2) 0.0697(15) Uani 1 1 d . . . . .
H18 H 0.351168 0.616954 0.346441 0.084 Uiso 1 1 calc R U . . .
C19 C 0.30506(19) 0.5373(3) 0.3573(2) 0.0603(13) Uani 1 1 d . . . . .
C20 C 0.27344(18) 0.5602(4) 0.3160(2) 0.0620(13) Uani 1 1 d . . . . .
C21 C 0.2944(2) 0.4806(3) 0.3876(2) 0.0607(13) Uani 1 1 d . . . . .
H21 H 0.268359 0.454228 0.381600 0.073 Uiso 1 1 calc R U . . .
O5A O 0.4343(3) 0.5826(6) 0.4551(3) 0.123(3) Uani 0.75 1 d . . P A 1
O6A O 0.4290(5) 0.6388(8) 0.3803(6) 0.172(4) Uani 0.75 1 d D U P A 1
O5B O 0.4512(7) 0.5648(14) 0.4266(12) 0.116(9) Uani 0.25 1 d D U P A 2
O6B O 0.4216(4) 0.6591(7) 0.3947(7) 0.051(4) Uani 0.25 1 d . . P A 2
O12 O 0.1929(5) 0.3303(5) 0.1810(3) 0.105(4) Uani 0.5 1 d . . P . .
N2 N 0.1450(4) 0.3531(7) 0.1152(4) 0.088(4) Uani 0.5 1 d . . P . .
C22 C 0.1691(7) 0.3083(11) 0.1518(8) 0.112(5) Uani 0.5 1 d . U P . .
H22 H 0.164372 0.258980 0.150862 0.134 Uiso 0.5 1 calc R U P . .
C23 C 0.1162(5) 0.3204(12) 0.0820(8) 0.132(8) Uani 0.5 1 d . . P . .
H23A H 0.132646 0.307729 0.052796 0.197 Uiso 0.5 1 calc R U P . .
H23B H 0.092288 0.352880 0.073592 0.197 Uiso 0.5 1 calc R U P . .
H23C H 0.103725 0.277920 0.096633 0.197 Uiso 0.5 1 calc R U P . .
C24 C 0.1592(7) 0.4333(9) 0.1093(8) 0.127(8) Uani 0.5 1 d . . P . .
H24A H 0.179154 0.446428 0.135639 0.191 Uiso 0.5 1 calc R U P . .
H24B H 0.174286 0.439647 0.078279 0.191 Uiso 0.5 1 calc R U P . .
H24C H 0.132814 0.463197 0.110284 0.191 Uiso 0.5 1 calc R U P . .
O13 O 0.500000 0.6290(10) 0.3753(6) 0.108(5) Uani 0.5 2 d S TU P B 1
O15 O 0.500000 0.5893(4) 0.4656(3) 0.092(2) Uani 1 2 d S TU P C 1
O14 O 0.500000 0.6596(6) 0.4263(5) 0.076(3) Uani 0.5 2 d S T P D 2
O16 O 0.500000 0.500000 0.500000 0.091(5) Uani 0.5 4 d S TU P E 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 Cu3 2.6257(12) 7_545 ?
Cu1 O1 1.956(3) 10_556 ?
Cu1 O1 1.956(3) . ?
Cu1 O7 1.946(4) 7_545 ?
Cu1 O7 1.946(4) 16_545 ?
Cu1 O9 2.134(6) . ?
Cu2 Cu2 2.6551(16) 9_656 ?
Cu2 O3 1.965(3) 4_556 ?
Cu2 O3 1.965(3) 9_656 ?
Cu2 O4 1.958(3) 12_655 ?
Cu2 O4 1.958(3) . ?
Cu2 O10 2.149(6) . ?
Cu3 O2 1.970(3) 16 ?
Cu3 O2 1.970(3) 7 ?
Cu3 O8 1.974(4) . ?
Cu3 O8 1.974(4) 10_556 ?
Cu3 O11 2.144(6) . ?
O1 C1 1.257(6) . ?
O2 C1 1.259(6) . ?
O3 C5 1.272(6) . ?
O4 C5 1.251(6) . ?
O7 C20 1.245(7) . ?
O8 C20 1.264(7) . ?
O9 H9 0.8200 . ?
O9 H9 0.82(13) 10_556 ?
O10 H10 0.8200 . ?
O10 H10 0.82(3) 12_655 ?
O11 H11 0.8200 . ?
O11 H11 0.82(9) 10_556 ?
N1 C9 1.477(7) . ?
N1 C10 1.476(8) . ?
N1 C13 1.480(7) . ?
C1 C2 1.504(7) . ?
C2 C3 1.394(6) . ?
C2 C8 1.390(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(7) . ?
C4 C5 1.500(6) . ?
C4 C6 1.390(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(7) . ?
C7 C8 1.400(7) . ?
C7 C9 1.503(7) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9800 . ?
C10 C11 1.528(7) . ?
C10 C12 1.533(7) 13_556 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.526(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.485(9) . ?
C14 C15 1.381(9) . ?
C14 C21 1.393(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(10) . ?
C16 C17 1.527(10) . ?
C16 C18 1.381(9) . ?
C17 O5A 1.251(11) . ?
C17 O6A 1.266(13) . ?
C17 O5B 1.278(10) . ?
C17 O6B 1.255(17) . ?
C18 H18 0.9300 . ?
C18 C19 1.404(8) . ?
C19 C20 1.522(8) . ?
C19 C21 1.376(8) . ?
C21 H21 0.9300 . ?
O12 C22 1.14(2) . ?
N2 C22 1.48(2) . ?
N2 C23 1.382(19) . ?
N2 C24 1.56(2) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
O15 O15 0.000(15) 12_655 ?

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 Cu3 82.94(11) 10_556 7_545 ?
O1 Cu1 Cu3 82.93(11) . 7_545 ?
O1 Cu1 O1 89.8(2) 10_556 . ?
O1 Cu1 O9 95.76(19) . . ?
O1 Cu1 O9 95.76(19) 10_556 . ?
O7 Cu1 Cu3 85.88(13) 7_545 7_545 ?
O7 Cu1 Cu3 85.88(13) 16_545 7_545 ?
O7 Cu1 O1 89.9(2) 16_545 . ?
O7 Cu1 O1 168.77(17) 16_545 10_556 ?
O7 Cu1 O1 168.76(17) 7_545 . ?
O7 Cu1 O1 89.9(2) 7_545 10_556 ?
O7 Cu1 O7 88.2(3) 7_545 16_545 ?
O7 Cu1 O9 95.4(2) 7_545 . ?
O7 Cu1 O9 95.4(2) 16_545 . ?
O9 Cu1 Cu3 178.1(2) . 7_545 ?
O3 Cu2 Cu2 85.34(10) 4_556 9_656 ?
O3 Cu2 Cu2 85.34(10) 9_656 9_656 ?
O3 Cu2 O3 88.0(2) 4_556 9_656 ?
O3 Cu2 O10 97.05(18) 9_656 . ?
O3 Cu2 O10 97.05(18) 4_556 . ?
O4 Cu2 Cu2 82.46(11) . 9_656 ?
O4 Cu2 Cu2 82.46(11) 12_655 9_656 ?
O4 Cu2 O3 91.37(15) . 4_556 ?
O4 Cu2 O3 167.79(15) 12_655 4_556 ?
O4 Cu2 O3 167.79(15) . 9_656 ?
O4 Cu2 O3 91.38(15) 12_655 9_656 ?
O4 Cu2 O4 86.6(2) 12_655 . ?
O4 Cu2 O10 95.12(18) . . ?
O4 Cu2 O10 95.12(18) 12_655 . ?
O10 Cu2 Cu2 176.7(2) . 9_656 ?
O2 Cu3 Cu1 85.75(10) 7 7 ?
O2 Cu3 Cu1 85.75(10) 16 7 ?
O2 Cu3 O2 90.5(2) 7 16 ?
O2 Cu3 O8 88.33(16) 7 10_556 ?
O2 Cu3 O8 168.61(16) 7 . ?
O2 Cu3 O8 168.61(16) 16 10_556 ?
O2 Cu3 O8 88.33(16) 16 . ?
O2 Cu3 O11 94.86(17) 16 . ?
O2 Cu3 O11 94.86(17) 7 . ?
O8 Cu3 Cu1 82.86(12) . 7 ?
O8 Cu3 Cu1 82.86(12) 10_556 7 ?
O8 Cu3 O8 90.6(2) 10_556 . ?
O8 Cu3 O11 96.53(18) . . ?
O8 Cu3 O11 96.53(18) 10_556 . ?
O11 Cu3 Cu1 179.1(2) . 7 ?
C1 O1 Cu1 124.6(3) . . ?
C1 O2 Cu3 120.6(3) . 7_545 ?
C5 O3 Cu2 121.2(3) . 9_656 ?
C5 O4 Cu2 125.5(3) . . ?
C20 O7 Cu1 121.5(4) . 7 ?
C20 O8 Cu3 123.2(4) . . ?
Cu1 O9 H9 109.5 . . ?
Cu1 O9 H9 109(3) . 10_556 ?
H9 O9 H9 120.0 . 10_556 ?
Cu2 O10 H10 109.5(8) . 12_655 ?
Cu2 O10 H10 109.5 . . ?
H10 O10 H10 114.6 . 12_655 ?
Cu3 O11 H11 109.5 . . ?
Cu3 O11 H11 109(2) . 10_556 ?
H11 O11 H11 111.6 . 10_556 ?
C9 N1 C13 110.4(5) . . ?
C10 N1 C9 113.2(4) . . ?
C10 N1 C13 113.1(5) . . ?
O1 C1 O2 125.8(5) . . ?
O1 C1 C2 116.7(4) . . ?
O2 C1 C2 117.5(4) . . ?
C3 C2 C1 121.7(4) . . ?
C8 C2 C1 118.1(4) . . ?
C8 C2 C3 120.0(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 C6 120.1(4) . . ?
C6 C4 C5 118.8(4) . . ?
O3 C5 C4 117.6(4) . . ?
O4 C5 O3 125.1(4) . . ?
O4 C5 C4 117.3(4) . . ?
C4 C6 H6 119.5 . . ?
C7 C6 C4 121.0(5) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 118.6(5) . . ?
C6 C7 C9 121.5(4) . . ?
C8 C7 C9 119.7(4) . . ?
C2 C8 C7 120.5(4) . . ?
C2 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
N1 C9 C7 111.5(4) . . ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C7 C9 H9A 109.3 . . ?
C7 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N1 C10 H10A 106.5 . . ?
N1 C10 C11 110.6(4) . . ?
N1 C10 C12 115.6(5) . 13_556 ?
C11 C10 H10A 106.5 . . ?
C11 C10 C12 110.4(5) . 13_556 ?
C12 C10 H10A 106.5 13_556 . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.5(5) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C12 H12A 109.6 13_556 . ?
C10 C12 H12B 109.6 13_556 . ?
C11 C12 C10 110.1(5) . 13_556 ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
N1 C13 H13A 108.8 . . ?
N1 C13 H13B 108.8 . . ?
N1 C13 C14 113.8(5) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C15 C14 C13 121.1(5) . . ?
C15 C14 C21 118.4(6) . . ?
C21 C14 C13 120.5(6) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(5) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 118.5(6) . . ?
C18 C16 C15 120.1(6) . . ?
C18 C16 C17 121.3(7) . . ?
O5A C17 C16 114.5(9) . . ?
O5A C17 O6A 130.8(11) . . ?
O6A C17 C16 113.7(10) . . ?
O5B C17 C16 117.8(16) . . ?
O6B C17 C16 119.0(9) . . ?
O6B C17 O5B 115.9(17) . . ?
C16 C18 H18 120.4 . . ?
C16 C18 C19 119.1(6) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C20 119.0(5) . . ?
C21 C19 C18 119.9(5) . . ?
C21 C19 C20 121.0(5) . . ?
O7 C20 O8 126.5(5) . . ?
O7 C20 C19 117.1(5) . . ?
O8 C20 C19 116.4(5) . . ?
C14 C21 H21 119.5 . . ?
C19 C21 C14 121.0(5) . . ?
C19 C21 H21 119.5 . . ?
C22 N2 C24 118.6(13) . . ?
C23 N2 C22 119.0(16) . . ?
C23 N2 C24 121.5(15) . . ?
O12 C22 N2 124.3(18) . . ?
O12 C22 H22 117.9 . . ?
N2 C22 H22 117.9 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
_geom_hbond_publ_flag
O9 H9 O12 0.82 1.79 2.539(10) 151.8 . yes
O11 H11 O12 0.82 1.91 2.700(10) 161.0 10_556 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 7.4(8) . . . . ?
Cu1 O1 C1 C2 -170.5(3) . . . . ?
Cu1 O7 C20 O8 3.0(9) 7 . . . ?
Cu1 O7 C20 C19 -176.2(4) 7 . . . ?
Cu2 O3 C5 O4 -8.3(6) 9_656 . . . ?
Cu2 O3 C5 C4 171.5(3) 9_656 . . . ?
Cu2 O4 C5 O3 8.1(7) . . . . ?
Cu2 O4 C5 C4 -171.7(3) . . . . ?
Cu3 O2 C1 O1 -7.0(7) 7_545 . . . ?
Cu3 O2 C1 C2 170.8(3) 7_545 . . . ?
Cu3 O8 C20 O7 -0.9(9) . . . . ?
Cu3 O8 C20 C19 178.3(4) . . . . ?
O1 C1 C2 C3 176.9(5) . . . . ?
O1 C1 C2 C8 1.7(7) . . . . ?
O2 C1 C2 C3 -1.1(7) . . . . ?
O2 C1 C2 C8 -176.3(5) . . . . ?
N1 C10 C11 C12 172.8(4) . . . . ?
N1 C13 C14 C15 -100.8(6) . . . . ?
N1 C13 C14 C21 82.4(7) . . . . ?
C1 C2 C3 C4 -173.4(4) . . . . ?
C1 C2 C8 C7 174.5(5) . . . . ?
C2 C3 C4 C5 177.5(4) . . . . ?
C2 C3 C4 C6 -1.0(7) . . . . ?
C3 C2 C8 C7 -0.7(8) . . . . ?
C3 C4 C5 O3 10.3(6) . . . . ?
C3 C4 C5 O4 -169.9(4) . . . . ?
C3 C4 C6 C7 -0.6(7) . . . . ?
C4 C6 C7 C8 1.5(8) . . . . ?
C4 C6 C7 C9 177.2(5) . . . . ?
C5 C4 C6 C7 -179.2(4) . . . . ?
C6 C4 C5 O3 -171.1(4) . . . . ?
C6 C4 C5 O4 8.7(6) . . . . ?
C6 C7 C8 C2 -0.9(8) . . . . ?
C6 C7 C9 N1 -134.2(5) . . . . ?
C8 C2 C3 C4 1.7(7) . . . . ?
C8 C7 C9 N1 41.4(7) . . . . ?
C9 N1 C10 C11 -155.4(5) . . . . ?
C9 N1 C10 C12 78.2(6) . . . 13_556 ?
C9 N1 C13 C14 73.0(6) . . . . ?
C9 C7 C8 C2 -176.6(5) . . . . ?
C10 N1 C9 C7 59.1(6) . . . . ?
C10 N1 C13 C14 -159.0(5) . . . . ?
C10 C11 C12 C10 57.8(7) . . . 13_556 ?
C12 C10 C11 C12 -58.0(7) 13_556 . . . ?
C13 N1 C9 C7 -173.0(5) . . . . ?
C13 N1 C10 C11 78.2(6) . . . . ?
C13 N1 C10 C12 -48.2(6) . . . 13_556 ?
C13 C14 C15 C16 -172.1(6) . . . . ?
C13 C14 C21 C19 172.9(5) . . . . ?
C14 C15 C16 C17 174.5(7) . . . . ?
C14 C15 C16 C18 -1.7(10) . . . . ?
C15 C14 C21 C19 -4.0(8) . . . . ?
C15 C16 C17 O5A -7.3(14) . . . . ?
C15 C16 C17 O6A 163.1(11) . . . . ?
C15 C16 C17 O5B 44(2) . . . . ?
C15 C16 C17 O6B -167.3(13) . . . . ?
C15 C16 C18 C19 -2.1(10) . . . . ?
C16 C18 C19 C20 179.5(6) . . . . ?
C16 C18 C19 C21 2.8(9) . . . . ?
C17 C16 C18 C19 -178.2(7) . . . . ?
C18 C16 C17 O5A 168.9(10) . . . . ?
C18 C16 C17 O6A -20.8(15) . . . . ?
C18 C16 C17 O5B -140.1(18) . . . . ?
C18 C16 C17 O6B 8.8(17) . . . . ?
C18 C19 C20 O7 -17.5(8) . . . . ?
C18 C19 C20 O8 163.2(5) . . . . ?
C18 C19 C21 C14 0.2(9) . . . . ?
C20 C19 C21 C14 -176.4(5) . . . . ?
C21 C14 C15 C16 4.7(9) . . . . ?
C21 C19 C20 O7 159.2(6) . . . . ?
C21 C19 C20 O8 -20.1(8) . . . . ?
C23 N2 C22 O12 -178.8(18) . . . . ?
C24 N2 C22 O12 12(3) . . . . ?

_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_9
_database_code_depnum_ccdc_archive 'CCDC 2151382'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_audit_creation_date             2020-11-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C39 H39 Cd3 Cl N2 O21.5, 2(H2 O), C2 H2 N, 4(O), 0.25(C6 H14 N2 O2)'
_chemical_formula_sum            'C42.50 H48.50 Cd3 Cl N3.50 O28'
_chemical_formula_weight         1429.00
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   20.7302(3)
_cell_length_b                   30.3248(3)
_cell_length_c                   17.7067(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11131.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12917
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.2490
_cell_measurement_theta_min      4.2260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.329
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_description       rhombus
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             5704
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23003
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.838
_diffrn_reflns_theta_min         3.592
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5315
_reflns_number_total             5815
_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_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.339
_refine_diff_density_min         -2.089
_refine_diff_density_rms         0.229
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         5815
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0767
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1458P)²+155.2447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2203
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H20A,H20B} of C20, {H11C,H11D} of C11, {H12C,H12D} of C12,
   {H10C,H10D} of C10, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H13A,H13B} of C16, All O(H,H) groups
2. Restrained distances
 O9-H9A = O9-H9B = O11-H11B = O11-H11A = O12-H12A = O12-H12B = O10-H10A = O10-
 H10B
 0.82 with sigma of 0.00001
 O13-H13A = O13-H13B
 0.82 with sigma of 0.0001
 O14-H14B = O14-H14A
 0.82 with sigma of 0.001
 N2-C24
 1.521 with sigma of 0.02
 N3-C22
 1.521 with sigma of 0.001
 O17-H14A
 1.761 with sigma of 0.04
 H12A-H12B
 1.4 with sigma of 0.02
 H13A-H13B
 1.42 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(O18)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(O17) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O16) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.001
Uanis(O6B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C16B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(C19A) \\sim Ueq, Uanis(C19B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.001
Uanis(O8A) \\sim Ueq, Uanis(O7B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.0001
4. Others
 Sof(O6A)=Sof(C19B)=Sof(O7B)=Sof(C16B)=Sof(O8A)=1-FVAR(1)
 Sof(C16A)=Sof(O8B)=Sof(O7A)=Sof(C19A)=Sof(O6B)=FVAR(1)
 Fixed Sof: H10A(0.5) H10B(0.5) H9A(0.5) H9B(0.5) H11A(0.5) H11B(0.5)
 O13(0.25) N2(0.5) H2A(0.5) H2B(0.5) O18(0.25) O16(0.5) O17(0.5) C21(0.25)
 H21(0.25) C23(0.25) H23A(0.25) H23B(0.25) H23C(0.25) N3(0.25) C22(0.25)
 H22A(0.25) H22B(0.25) H22C(0.25) H13A(0.25) H13B(0.25)
5.a Ternary CH refined with riding coordinates:
 N1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11C,H11D), C20(H20A,H20B), C10(H10C,H10D), C12(H12C,H12D), N2(H2A,H2B)
5.c Me refined with riding coordinates:
 C23(H23A,H23B,H23C)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C14(H14), C21(H21), C17(H17), C16(H16)
5.e Idealised Me refined as rotating group:
 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
Cd1 Cd 0.000000 0.74961(2) 0.10257(3) 0.0195(2) Uani 1 2 d S T P . .
Cd3 Cd 0.250000 0.59007(2) -0.250000 0.0348(2) Uani 1 2 d S T P . .
Cd2 Cd 0.500000 0.60278(3) 0.56040(4) 0.0397(2) Uani 1 2 d S T P A .
Cl1 Cl 0.000000 0.82904(10) 0.05807(17) 0.0502(7) Uani 1 2 d S T P . .
O1 O 0.07999(19) 0.72810(14) 0.0162(2) 0.0232(9) Uani 1 1 d . . . . .
O10 O 0.000000 0.67221(2) 0.12673(3) 0.0275(13) Uani 1 2 d DS T P . .
H10A H 0.03479(2) 0.66229(3) 0.11269(6) 0.041 Uiso 0.5 1 d D U P . .
H10B H -0.02819(2) 0.66011(3) 0.10171(4) 0.041 Uiso 0.5 1 d D U P . .
O2 O 0.1180(2) 0.73734(16) 0.1311(3) 0.0276(9) Uani 1 1 d . . . . .
O9 O 0.000000 0.76992(2) 0.22761(8) 0.0313(14) Uani 1 2 d DS T P . .
H9A H -0.01753(4) 0.79410(2) 0.2305(3) 0.047 Uiso 0.5 1 d D U P . .
H9B H 0.03663(2) 0.77810(4) 0.23806(9) 0.047 Uiso 0.5 1 d D U P . .
O11 O 0.500000 0.67871(2) 0.58060(2) 0.048(2) Uani 1 2 d DS T P A .
H11A H 0.52582(2) 0.68281(7) 0.61498(3) 0.072 Uiso 0.5 1 d D U P . .
H11B H 0.47470(3) 0.69488(2) 0.55823(4) 0.072 Uiso 0.5 1 d D U P . .
O4 O 0.3066(3) 0.62581(19) -0.1476(3) 0.0379(12) Uani 1 1 d . . . . .
N1 N 0.3802(2) 0.66592(17) 0.1541(3) 0.0195(10) Uani 1 1 d . . . . .
H1 H 0.387813 0.640225 0.121708 0.023 Uiso 1 1 calc R U . . .
O5 O 0.4251(3) 0.61909(19) 0.4669(3) 0.0381(12) Uani 1 1 d . . . . .
O3 O 0.2036(3) 0.6380(2) -0.1640(3) 0.0496(16) Uani 1 1 d . . . . .
C3 C 0.2446(3) 0.71378(19) 0.0813(3) 0.0186(11) Uani 1 1 d . . . . .
H3 H 0.241911 0.728725 0.127075 0.022 Uiso 1 1 calc R U . . .
C1 C 0.1256(3) 0.72581(19) 0.0641(3) 0.0209(11) Uani 1 1 d . . . . .
C7 C 0.2548(3) 0.6424(2) -0.1263(4) 0.0259(13) Uani 1 1 d . . . . .
C6 C 0.2521(3) 0.6680(2) -0.0541(4) 0.0212(12) Uani 1 1 d . . . . .
O12 O 0.42304(3) 0.60039(2) 0.65111(3) 0.0537(16) Uani 1 1 d D . . . .
H12A H 0.41574(9) 0.57927(2) 0.67876(3) 0.081 Uiso 1 1 d D U . . .
H12B H 0.39893(3) 0.62172(2) 0.6547(3) 0.081 Uiso 1 1 d D U . . .
C2 C 0.1895(3) 0.70830(18) 0.0377(3) 0.0184(11) Uani 1 1 d . . . . .
C11 C 0.500000 0.6811(3) 0.1489(5) 0.0244(18) Uani 1 2 d S T P . .
H11C H 0.500000 0.659857 0.107959 0.029 Uiso 1 2 calc R U P . .
H11D H 0.499998 0.710522 0.127458 0.029 Uiso 1 2 calc R U P . .
C4 C 0.3036(3) 0.69726(19) 0.0576(3) 0.0194(11) Uani 1 1 d . . . . .
C5 C 0.3074(3) 0.67424(19) -0.0108(3) 0.0216(12) Uani 1 1 d . . . . .
H5 H 0.346725 0.663114 -0.027332 0.026 Uiso 1 1 calc R U . . .
C8 C 0.1933(3) 0.68520(19) -0.0298(3) 0.0197(11) Uani 1 1 d . . . . .
H8 H 0.156396 0.681131 -0.058868 0.024 Uiso 1 1 calc R U . . .
C20 C 0.3640(3) 0.7048(2) 0.1037(3) 0.0223(12) Uani 1 1 d . . . . .
H20A H 0.358229 0.730874 0.134707 0.027 Uiso 1 1 calc R U . . .
H20B H 0.399894 0.710274 0.069769 0.027 Uiso 1 1 calc R U . . .
C10 C 0.4407(3) 0.6746(2) 0.1988(3) 0.0225(12) Uani 1 1 d . . . . .
H10C H 0.448345 0.649903 0.232539 0.027 Uiso 1 1 calc R U . . .
H10D H 0.434494 0.700684 0.229513 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3257(3) 0.6550(2) 0.2069(4) 0.0245(12) Uani 1 1 d . . . . .
H12C H 0.286584 0.650602 0.177733 0.029 Uiso 1 1 calc R U . . .
H12D H 0.318500 0.679788 0.240518 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3589(3) 0.6179(2) 0.3276(4) 0.0292(13) Uani 1 1 d . . . . .
H14 H 0.364467 0.645721 0.348887 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3385(3) 0.6142(2) 0.2536(4) 0.0283(14) Uani 1 1 d . . . . .
C15 C 0.3712(5) 0.5802(3) 0.3708(5) 0.049(2) Uani 1 1 d . . . . .
C16A C 0.4105(9) 0.5843(6) 0.4433(9) 0.035(3) Uani 0.605(14) 1 d . . P A 1
O8B O 0.2914(7) 0.4873(3) 0.1781(7) 0.064(4) Uani 0.605(14) 1 d . . P A 2
O7A O 0.3419(9) 0.4554(4) 0.2665(9) 0.068(5) Uani 0.605(14) 1 d . . P A 1
O6A O 0.4307(10) 0.5519(4) 0.4780(9) 0.053(6) Uani 0.395(14) 1 d . . P A 1
C19A C 0.3401(12) 0.4893(6) 0.2249(11) 0.066(5) Uani 0.605(14) 1 d . U P A 1
C18 C 0.3379(7) 0.5348(3) 0.2665(6) 0.070(4) Uani 1 1 d . . . . .
O6B O 0.3745(8) 0.5545(5) 0.5004(8) 0.080(4) Uani 0.605(14) 1 d . U P A 2
O14 O 0.4039(5) 0.5939(3) 0.0677(5) 0.078(3) Uani 1 1 d D . . . .
H14A H 0.403(9) 0.590(4) 0.0218(10) 0.117 Uiso 1 1 d D U . . .
H14B H 0.428(2) 0.580(2) 0.096(3) 0.117 Uiso 1 1 d D U . . .
O13 O 0.500000 0.52417(18) 0.57623(18) 0.101(11) Uani 0.5 2 d DS T P A .
N2 N 0.2400(9) 0.5060(6) -0.0337(10) 0.062(4) Uani 0.5 1 d D U P . .
H2A H 0.250161 0.508249 -0.082406 0.05(6) Uiso 0.5 1 calc R . P . .
H2B H 0.197172 0.506786 -0.030395 0.12(12) Uiso 0.5 1 calc R . P . .
C19B C 0.3054(11) 0.4923(6) 0.2466(11) 0.033(4) Uani 0.395(14) 1 d . U P A 2
O7B O 0.3040(11) 0.4613(5) 0.2963(10) 0.048(4) Uani 0.395(14) 1 d . U P A 2
C16B C 0.3850(12) 0.5840(7) 0.4561(12) 0.024(5) Uani 0.395(14) 1 d . U P A 2
O8A O 0.3396(12) 0.4886(8) 0.1508(13) 0.074(3) Uani 0.395(14) 1 d . U P A 1
O15 O 0.3152(4) 0.7699(3) 0.2459(4) 0.067(2) Uani 1 1 d . U . . .
O18 O 0.500000 0.5690(6) 0.1741(9) 0.045(4) Uani 0.5 2 d S TU P B 1
O16 O -0.0869(7) 0.8371(5) 0.2361(8) 0.059(3) Uani 0.5 1 d . U P . .
O17 O 0.4056(8) 0.5768(5) -0.0767(8) 0.067(4) Uani 0.5 1 d D U P . .
C21 C 0.500000 0.5387(10) 0.2059(18) 0.058(7) Uani 0.5 2 d S TU P B 1
H21 H 0.500000 0.540296 0.258398 0.070 Uiso 0.5 2 calc R U P B 1
C23 C 0.500000 0.470(2) 0.231(3) 0.119(15) Uani 0.5 2 d S TU P B 1
H23A H 0.500000 0.439745 0.214880 0.179 Uiso 0.5 2 calc R U P B 1
H23B H 0.537811 0.475507 0.261006 0.179 Uiso 0.25 1 calc R U P B 1
H23C H 0.462189 0.475507 0.261006 0.179 Uiso 0.25 1 calc R U P B 1
N3 N 0.500000 0.4962(17) 0.1714(15) 0.126(15) Uani 0.5 2 d DS TU P B 1
C24 C 0.2645(11) 0.5423(7) 0.0035(12) 0.131(7) Uani 1 1 d D U . . .
C22 C 0.468(2) 0.489(2) 0.0950(15) 0.089(14) Uani 0.25 1 d D U P B 1
H22A H 0.467778 0.457852 0.083753 0.133 Uiso 0.25 1 calc R U P B 1
H22B H 0.492151 0.504169 0.056695 0.133 Uiso 0.25 1 calc R U P B 1
H22C H 0.424819 0.499763 0.096288 0.133 Uiso 0.25 1 calc R U P B 1
C17 C 0.3276(5) 0.5732(3) 0.2234(5) 0.048(2) Uani 1 1 d . . . . .
H17 H 0.313212 0.570700 0.173823 0.057 Uiso 1 1 calc R U . . .
C16 C 0.3604(6) 0.5393(3) 0.3399(5) 0.067(4) Uani 1 1 d . . . . .
H16 H 0.368286 0.514193 0.368721 0.080 Uiso 1 1 calc R U . . .
H13A H 0.46984(19) 0.5233(4) 0.5463(3) 0.100 Uiso 0.25 1 d D U P . .
H13B H 0.500000 0.50801(18) 0.6134(2) 0.100 Uiso 0.5 2 d DS U P . .


_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
Cd1 Cl1 2.534(3) . ?
Cd1 O1 2.348(4) 12 ?
Cd1 O1 2.348(4) . ?
Cd1 O10 2.3858(8) . ?
Cd1 O2 2.525(5) . ?
Cd1 O2 2.525(5) 12 ?
Cd1 O9 2.2981(15) . ?
Cd3 O4 2.416(5) . ?
Cd3 O4 2.416(5) 7_544 ?
Cd3 O3 2.314(5) 7_544 ?
Cd3 O3 2.314(5) . ?
Cd3 O7A 2.370(14) 6_554 ?
Cd3 O7A 2.370(14) 4_565 ?
Cd3 O7B 2.086(15) 6_554 ?
Cd3 O7B 2.086(15) 4_565 ?
Cd2 O11 2.3303(11) . ?
Cd2 O5 2.322(5) 12_655 ?
Cd2 O5 2.322(5) . ?
Cd2 O12 2.2650(7) . ?
Cd2 O12 2.2651(7) 12_655 ?
Cd2 O6A 2.565(15) 12_655 ?
Cd2 O6A 2.565(15) . ?
Cd2 O13 2.400(5) . ?
O1 C1 1.272(7) . ?
O10 H10A 0.819999(18) 12 ?
O10 H10A 0.819999(19) . ?
O10 H10B 0.820023(13) 12 ?
O10 H10B 0.820000(18) . ?
O2 C1 1.246(8) . ?
O9 H9A 0.819998(12) . ?
O9 H9A 0.82000(3) 12 ?
O9 H9B 0.820000(17) . ?
O9 H9B 0.820003(15) 12 ?
O11 H11A 0.82000(2) . ?
O11 H11A 0.820001(17) 12_655 ?
O11 H11B 0.82000(2) 12_655 ?
O11 H11B 0.82000(2) . ?
O4 C7 1.246(8) . ?
N1 H1 0.9800 . ?
N1 C20 1.517(8) . ?
N1 C10 1.507(7) . ?
N1 C12 1.504(7) . ?
O5 C16A 1.174(18) . ?
O5 C16B 1.36(2) . ?
O3 C7 1.261(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.390(8) . ?
C3 C4 1.387(8) . ?
C1 C2 1.502(8) . ?
C7 C6 1.497(9) . ?
C6 C5 1.391(9) . ?
C6 C8 1.394(8) . ?
O12 H12A 0.819999(11) . ?
O12 H12B 0.820000(15) . ?
C2 C8 1.386(8) . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C11 C10 1.526(7) . ?
C11 C10 1.526(7) 12_655 ?
C4 C5 1.400(8) . ?
C4 C20 1.512(8) . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C13 1.511(9) . ?
C14 H14 0.9300 . ?
C14 C13 1.382(10) . ?
C14 C15 1.400(11) . ?
C13 C17 1.373(11) . ?
C15 C16A 1.526(18) . ?
C15 C16B 1.54(2) . ?
C15 C16 1.374(13) . ?
C16A O6A 1.23(2) . ?
O8B C19B 1.26(2) . ?
O7A C19A 1.26(2) . ?
C19A C18 1.57(2) . ?
C19A O8A 1.31(3) . ?
C18 C19B 1.50(2) . ?
C18 C17 1.408(12) . ?
C18 C16 1.389(12) . ?
O6B C16B 1.21(2) . ?
O14 H14A 0.8200(13) . ?
O14 H14B 0.8200(11) . ?
O13 H13A 0.82000(11) . ?
O13 H13A 0.82000(13) 12_655 ?
O13 H13B 0.82000(11) . ?
N2 H2A 0.8900 . ?
N2 H2B 1.49(3) 4_565 ?
N2 H2B 0.8900 . ?
N2 C24 1.382(17) . ?
N2 C24 1.64(3) 4_565 ?
C19B O7B 1.29(3) . ?
O18 C21 1.08(3) . ?
C21 H21 0.9300 . ?
C21 N3 1.42(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 N3 1.33(6) . ?
N3 C22 1.5211(11) . ?
N3 C22 1.5211(11) 12_655 ?
C22 H22A 0.9600 . ?
C22 H22B 1.2(3) 12_655 ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?

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 Cd1 Cl1 93.53(12) . . ?
O1 Cd1 Cl1 93.53(12) 12 . ?
O1 Cd1 O1 89.9(2) 12 . ?
O1 Cd1 O10 81.00(11) 12 . ?
O1 Cd1 O10 80.99(11) . . ?
O1 Cd1 O2 140.65(15) . 12 ?
O1 Cd1 O2 53.48(14) . . ?
O1 Cd1 O2 140.64(15) 12 . ?
O1 Cd1 O2 53.48(14) 12 12 ?
O10 Cd1 Cl1 172.21(8) . . ?
O10 Cd1 O2 79.58(11) . 12 ?
O10 Cd1 O2 79.58(11) . . ?
O2 Cd1 Cl1 101.66(11) . . ?
O2 Cd1 Cl1 101.66(11) 12 . ?
O2 Cd1 O2 151.3(2) . 12 ?
O9 Cd1 Cl1 92.57(8) . . ?
O9 Cd1 O1 134.57(10) . 12 ?
O9 Cd1 O1 134.57(10) . . ?
O9 Cd1 O10 95.22(3) . . ?
O9 Cd1 O2 81.21(10) . . ?
O9 Cd1 O2 81.21(10) . 12 ?
O4 Cd3 O4 126.7(3) 7_544 . ?
O3 Cd3 O4 55.01(18) 7_544 7_544 ?
O3 Cd3 O4 90.6(2) . 7_544 ?
O3 Cd3 O4 90.6(2) 7_544 . ?
O3 Cd3 O4 55.01(18) . . ?
O3 Cd3 O3 102.2(4) 7_544 . ?
O3 Cd3 O7A 87.1(3) . 6_554 ?
O3 Cd3 O7A 87.1(3) 7_544 4_565 ?
O3 Cd3 O7A 141.3(5) 7_544 6_554 ?
O3 Cd3 O7A 141.3(5) . 4_565 ?
O7A Cd3 O4 87.9(5) 6_554 7_544 ?
O7A Cd3 O4 124.0(4) 6_554 . ?
O7A Cd3 O4 124.0(4) 4_565 7_544 ?
O7A Cd3 O4 87.9(5) 4_565 . ?
O7A Cd3 O7A 108.9(7) 6_554 4_565 ?
O7B Cd3 O4 107.5(5) 6_554 . ?
O7B Cd3 O4 111.6(6) 4_565 . ?
O7B Cd3 O3 161.9(5) 4_565 . ?
O7B Cd3 O3 89.2(5) 6_554 . ?
O11 Cd2 O6A 133.0(3) . . ?
O11 Cd2 O6A 133.0(3) . 12_655 ?
O11 Cd2 O13 164.47(9) . . ?
O5 Cd2 O11 84.19(14) 12_655 . ?
O5 Cd2 O11 84.19(14) . . ?
O5 Cd2 O5 83.9(3) 12_655 . ?
O5 Cd2 O6A 49.3(3) 12_655 12_655 ?
O5 Cd2 O6A 95.6(5) 12_655 . ?
O5 Cd2 O6A 95.6(5) . 12_655 ?
O5 Cd2 O6A 49.3(3) . . ?
O5 Cd2 O13 107.15(15) 12_655 . ?
O5 Cd2 O13 107.15(15) . . ?
O12 Cd2 O11 85.57(3) . . ?
O12 Cd2 O11 85.57(3) 12_655 . ?
O12 Cd2 O5 92.37(13) 12_655 12_655 ?
O12 Cd2 O5 169.40(15) 12_655 . ?
O12 Cd2 O5 169.41(14) . 12_655 ?
O12 Cd2 O5 92.37(13) . . ?
O12 Cd2 O12 89.56(4) . 12_655 ?
O12 Cd2 O6A 141.2(3) . 12_655 ?
O12 Cd2 O6A 89.4(5) . . ?
O12 Cd2 O6A 89.4(5) 12_655 12_655 ?
O12 Cd2 O6A 141.2(3) 12_655 . ?
O12 Cd2 O13 83.42(6) 12_655 . ?
O12 Cd2 O13 83.42(6) . . ?
O6A Cd2 O6A 68.2(9) 12_655 . ?
O13 Cd2 O6A 57.9(3) . 12_655 ?
O13 Cd2 O6A 57.9(3) . . ?
C1 O1 Cd1 96.1(4) . . ?
Cd1 O10 H10A 107.84(8) . . ?
Cd1 O10 H10A 107.84(8) . 12 ?
Cd1 O10 H10B 110.08(8) . . ?
Cd1 O10 H10B 110.08(8) . 12 ?
H10A O10 H10A 123.17(11) . 12 ?
H10A O10 H10B 107.38(8) 12 12 ?
H10A O10 H10B 107.38(8) . . ?
H10A O10 H10B 17.32(8) . 12 ?
H10B O10 H10A 17.32(8) . 12 ?
H10B O10 H10B 90.89(10) . 12 ?
C1 O2 Cd1 88.5(4) . . ?
Cd1 O9 H9A 107.5(4) . 12 ?
Cd1 O9 H9A 107.5(4) . . ?
Cd1 O9 H9B 107.36(11) . . ?
Cd1 O9 H9B 107.36(11) . 12 ?
H9A O9 H9A 52.62(12) . 12 ?
H9A O9 H9B 97.22(13) 12 12 ?
H9A O9 H9B 97.22(13) . . ?
H9A O9 H9B 45.96(13) . 12 ?
H9B O9 H9A 45.95(13) . 12 ?
H9B O9 H9B 135.65(14) . 12 ?
Cd2 O11 H11A 105.29(16) . . ?
Cd2 O11 H11A 105.29(16) . 12_655 ?
Cd2 O11 H11B 121.11(6) . 12_655 ?
Cd2 O11 H11B 121.11(6) . . ?
H11A O11 H11A 81.48(10) . 12_655 ?
H11A O11 H11B 133.27(17) 12_655 12_655 ?
H11A O11 H11B 133.27(17) . . ?
H11A O11 H11B 81.39(11) . 12_655 ?
H11B O11 H11A 81.39(11) . 12_655 ?
H11B O11 H11B 79.54(10) . 12_655 ?
C7 O4 Cd3 89.4(4) . . ?
C20 N1 H1 108.1 . . ?
C10 N1 H1 108.1 . . ?
C10 N1 C20 111.0(5) . . ?
C12 N1 H1 108.1 . . ?
C12 N1 C20 111.8(5) . . ?
C12 N1 C10 109.7(4) . . ?
C16A O5 Cd2 103.6(9) . . ?
C16B O5 Cd2 110.0(9) . . ?
C7 O3 Cd3 93.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.9(5) . . ?
O1 C1 C2 117.9(5) . . ?
O2 C1 O1 121.7(5) . . ?
O2 C1 C2 120.5(5) . . ?
O4 C7 O3 121.4(6) . . ?
O4 C7 C6 120.1(6) . . ?
O3 C7 C6 118.5(6) . . ?
C5 C6 C7 120.7(5) . . ?
C5 C6 C8 120.0(6) . . ?
C8 C6 C7 119.3(5) . . ?
Cd2 O12 H12A 125.33(11) . . ?
Cd2 O12 H12B 117.3(2) . . ?
H12A O12 H12B 117.2(2) . . ?
C3 C2 C1 120.6(5) . . ?
C8 C2 C3 119.6(5) . . ?
C8 C2 C1 119.8(5) . . ?
H11C C11 H11D 108.5 . . ?
C10 C11 H11C 110.3 12_655 . ?
C10 C11 H11C 110.3 . . ?
C10 C11 H11D 110.3 . . ?
C10 C11 H11D 110.3 12_655 . ?
C10 C11 C10 107.3(7) 12_655 . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 C20 120.8(5) . . ?
C5 C4 C20 119.8(5) . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C6 C8 H8 119.9 . . ?
C2 C8 C6 120.2(5) . . ?
C2 C8 H8 119.9 . . ?
N1 C20 H20A 109.1 . . ?
N1 C20 H20B 109.1 . . ?
C4 C20 N1 112.5(5) . . ?
C4 C20 H20A 109.1 . . ?
C4 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
N1 C10 C11 112.9(5) . . ?
N1 C10 H10C 109.0 . . ?
N1 C10 H10D 109.0 . . ?
C11 C10 H10C 109.0 . . ?
C11 C10 H10D 109.0 . . ?
H10C C10 H10D 107.8 . . ?
N1 C12 H12C 109.0 . . ?
N1 C12 H12D 109.0 . . ?
N1 C12 C13 112.8(5) . . ?
H12C C12 H12D 107.8 . . ?
C13 C12 H12C 109.0 . . ?
C13 C12 H12D 109.0 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(7) . . ?
C15 C14 H14 119.8 . . ?
C14 C13 C12 120.4(6) . . ?
C17 C13 C12 120.0(6) . . ?
C17 C13 C14 119.6(7) . . ?
C14 C15 C16A 119.3(9) . . ?
C14 C15 C16B 120.4(11) . . ?
C16 C15 C14 119.5(7) . . ?
C16 C15 C16A 119.7(9) . . ?
C16 C15 C16B 119.2(10) . . ?
O5 C16A C15 120.8(13) . . ?
O5 C16A O6A 116.8(15) . . ?
O6A C16A C15 122.3(14) . . ?
C19A O7A Cd3 112.2(12) . 6 ?
C16A O6A Cd2 89.6(11) . . ?
O7A C19A C18 116.4(16) . . ?
O7A C19A O8A 125(2) . . ?
O8A C19A C18 118.9(18) . . ?
C17 C18 C19A 118.6(11) . . ?
C17 C18 C19B 121.1(10) . . ?
C16 C18 C19A 121.1(11) . . ?
C16 C18 C19B 117.1(10) . . ?
C16 C18 C17 118.5(8) . . ?
H14A O14 H14B 123(10) . . ?
Cd2 O13 H13A 87.5(6) . 12_655 ?
Cd2 O13 H13A 87.5(6) . . ?
Cd2 O13 H13B 133.4(6) . . ?
H13A O13 H13A 99.4(9) . 12_655 ?
H13A O13 H13B 120.0(3) . . ?
H13B O13 H13A 120.0(3) . 12_655 ?
H2A N2 H2B 153.9 . 4_565 ?
H2A N2 H2B 107.4 . . ?
H2B N2 H2B 50.5 . 4_565 ?
C24 N2 H2A 108.2 4_565 . ?
C24 N2 H2A 108.2 . . ?
C24 N2 H2B 93.6(19) . 4_565 ?
C24 N2 H2B 108.2 . . ?
C24 N2 H2B 108.2 4_565 . ?
C24 N2 H2B 72.8(15) 4_565 4_565 ?
C24 N2 C24 116.3(19) . 4_565 ?
O8B C19B C18 115.8(15) . . ?
O8B C19B O7B 124.4(17) . . ?
C18 C19B Cd3 164.9(12) . 6 ?
O7B C19B C18 118.6(15) . . ?
O5 C16B C15 108.1(14) . . ?
O6B C16B O5 126.5(18) . . ?
O6B C16B C15 123.1(17) . . ?
O18 C21 H21 118.5 . . ?
O18 C21 N3 123(3) . . ?
N3 C21 H21 118.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
C21 N3 C22 121(4) . . ?
C21 N3 C22 121(4) . 12_655 ?
C23 N3 C21 102(3) . . ?
C23 N3 C22 128(5) . 12_655 ?
C23 N3 C22 128(5) . . ?
C22 N3 C22 51(4) . 12_655 ?
N2 C24 N2 47.8(15) . 4_565 ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22B 99(10) . 12_655 ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 106.2 . 12_655 ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22B 13.9 . 12_655 ?
H22B C22 H22C 109.5 . . ?
H22C C22 H22B 122.6 . 12_655 ?
C13 C17 C18 120.9(7) . . ?
C13 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C15 C16 C18 121.0(8) . . ?
C15 C16 H16 119.5 . . ?
C18 C16 H16 119.5 . . ?

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
_geom_hbond_publ_flag
O10 H10A O5 0.8200(0) 2.096(5) 2.785(5) 141.41(17) 7_545 yes
O10 H10B O5 0.8200(0) 1.990(5) 2.785(5) 162.97(18) 14_456 yes
O9 H9A O16 0.8200(0) 1.944(15) 2.724(15) 158.6(5) . yes
O9 H9B O16 0.8200(0) 2.071(15) 2.724(15) 136.4(4) 12 yes
O11 H11B O1 0.8200(0) 2.010(4) 2.816(4) 167.82(14) 7_545 yes
O11 H11B O1 0.8200(0) 2.742(4) 2.816(4) 86.71(10) 14_556 yes
N1 H1 O14 0.98 1.73 2.711(8) 177.3 . yes
O12 H12A O7A 0.8200(0) 2.095(13) 2.796(12) 143.4(5) 4_566 yes
O12 H12B O3 0.8200(0) 2.188(6) 2.871(6) 140.9(2) 7_545 yes
O12 H12B O16 0.8200(0) 2.321(15) 2.762(15) 114.3(5) 8_566 yes
O14 H14A O17 0.8200(13) 1.79(2) 2.609(16) 174(14) . yes
O14 H14B O18 0.8200(11) 2.06(3) 2.845(14) 160(7) . yes
N2 H2A O8B 0.89 1.90 2.78(2) 167.0 4_565 yes
N2 H2B O6B 0.89 2.14 2.85(2) 136.7 7_545 yes
C22 H22A O17 0.96 1.67 2.40(6) 129.8 4_565 yes
C22 H22C O8A 0.96 2.04 2.85(5) 140.0 . yes
O13 H13A O6A 0.8200(1) 2.458(18) 2.882(17) 113.2(9) 4_566 yes
O13 H13A O6A 0.8200(1) 1.694(14) 2.407(14) 144.2(10) . yes

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
Cd1 O1 C1 O2 -5.4(6) . . . . ?
Cd1 O1 C1 C2 174.1(4) . . . . ?
Cd1 O2 C1 O1 5.0(6) . . . . ?
Cd1 O2 C1 C2 -174.5(5) . . . . ?
Cd3 O4 C7 O3 -5.6(8) . . . . ?
Cd3 O4 C7 C6 173.9(5) . . . . ?
Cd3 O3 C7 O4 5.9(8) . . . . ?
Cd3 O3 C7 C6 -173.7(5) . . . . ?
Cd3 O7A C19A C18 117.2(16) 6 . . . ?
Cd3 O7A C19A O8A -62(3) 6 . . . ?
Cd2 O5 C16A C15 -168.7(13) . . . . ?
Cd2 O5 C16A O6A 9(2) . . . . ?
Cd2 O5 C16B C15 -141.6(11) . . . . ?
Cd2 O5 C16B O6B 21(3) . . . . ?
O1 C1 C2 C3 165.8(5) . . . . ?
O1 C1 C2 C8 -16.3(8) . . . . ?
O2 C1 C2 C3 -14.7(9) . . . . ?
O2 C1 C2 C8 163.3(6) . . . . ?
O4 C7 C6 C5 1.1(10) . . . . ?
O4 C7 C6 C8 -177.9(6) . . . . ?
N1 C12 C13 C14 100.6(7) . . . . ?
N1 C12 C13 C17 -81.9(9) . . . . ?
O5 C16A O6A Cd2 -7.5(19) . . . . ?
O3 C7 C6 C5 -179.3(7) . . . . ?
O3 C7 C6 C8 1.7(10) . . . . ?
C3 C2 C8 C6 -0.8(9) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
C3 C4 C20 N1 97.3(7) . . . . ?
C1 C2 C8 C6 -178.7(5) . . . . ?
C7 C6 C5 C4 -178.2(6) . . . . ?
C7 C6 C8 C2 178.7(5) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C2 C3 C4 C20 177.6(5) . . . . ?
C4 C3 C2 C1 179.3(5) . . . . ?
C4 C3 C2 C8 1.4(9) . . . . ?
C5 C6 C8 C2 -0.3(9) . . . . ?
C5 C4 C20 N1 -84.2(6) . . . . ?
C8 C6 C5 C4 0.8(9) . . . . ?
C20 N1 C10 C11 -62.0(7) . . . . ?
C20 N1 C12 C13 175.6(5) . . . . ?
C20 C4 C5 C6 -178.7(6) . . . . ?
C10 N1 C20 C4 179.7(5) . . . . ?
C10 N1 C12 C13 -60.8(7) . . . . ?
C10 C11 C10 N1 -162.0(4) 12_655 . . . ?
C12 N1 C20 C4 -57.4(6) . . . . ?
C12 N1 C10 C11 173.9(6) . . . . ?
C12 C13 C17 C18 -178.6(10) . . . . ?
C14 C13 C17 C18 -1.0(15) . . . . ?
C14 C15 C16A O5 7(2) . . . . ?
C14 C15 C16A O6A -169.6(18) . . . . ?
C14 C15 C16B O5 -42(2) . . . . ?
C14 C15 C16B O6B 154(2) . . . . ?
C14 C15 C16 C18 0(2) . . . . ?
C13 C14 C15 C16A 163.3(11) . . . . ?
C13 C14 C15 C16B -171.7(12) . . . . ?
C13 C14 C15 C16 -2.6(15) . . . . ?
C15 C14 C13 C12 -179.6(7) . . . . ?
C15 C14 C13 C17 2.9(12) . . . . ?
C15 C16A O6A Cd2 169.7(15) . . . . ?
C16A C15 C16 C18 -165.4(14) . . . . ?
O8B C19B O7B Cd3 -17(3) . . . 6 ?
O7A C19A C18 C17 -172.1(17) . . . . ?
O7A C19A C18 C16 23(3) . . . . ?
C19A C18 C17 C13 -166.2(14) . . . . ?
C19A C18 C16 C15 166.1(16) . . . . ?
C18 C19B O7B Cd3 176.4(16) . . . 6 ?
C19B C18 C17 C13 158.0(14) . . . . ?
C19B C18 C16 C15 -158.5(15) . . . . ?
C16B C15 C16 C18 169.7(16) . . . . ?
O8A C19A C18 C17 7(3) . . . . ?
O8A C19A C18 C16 -157(2) . . . . ?
O18 C21 N3 C23 180.000(14) . . . . ?
O18 C21 N3 C22 -30(3) . . . . ?
O18 C21 N3 C22 30(3) . . . 12_655 ?
C24 N2 C24 N2 -39.8(19) 4_565 . . 4_565 ?
C17 C18 C19B Cd3 -154(5) . . . 6 ?
C17 C18 C19B O8B 28(3) . . . . ?
C17 C18 C19B O7B -164.2(19) . . . . ?
C17 C18 C16 C15 1(2) . . . . ?
C16 C15 C16A O5 173.3(14) . . . . ?
C16 C15 C16A O6A -4(3) . . . . ?
C16 C15 C16B O5 148.6(14) . . . . ?
C16 C15 C16B O6B -15(3) . . . . ?
C16 C18 C19B Cd3 5(7) . . . 6 ?
C16 C18 C19B O8B -172.9(17) . . . . ?
C16 C18 C19B O7B -5(3) . . . . ?
C16 C18 C17 C13 -1(2) . . . . ?

_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_11
_database_code_depnum_ccdc_archive 'CCDC 2151384'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H52 N4 O21 Zn2'
_chemical_formula_weight         1151.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0035 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 0.0065 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0116 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3119 1.4673 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7220(17)
_cell_length_b                   12.251(3)
_cell_length_c                   13.899(3)
_cell_angle_alpha                87.58(3)
_cell_angle_beta                 86.25(3)
_cell_angle_gamma                77.23(3)
_cell_volume                     1444.8(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5871
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.371
_cell_measurement_theta_min      1.469

_exptl_crystal_colour            colourless
_exptl_crystal_description       plate
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.4341
_exptl_transmission_factor_min   0.3936
_exptl_absorpt_coefficient_mu    0.906
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.710919
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37699
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.469
_diffrn_reflns_theta_max         26.378
_diffrn_reflns_theta_full        25.249
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5871
_reflns_number_gt                5569
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1282P)²+1.2544P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5871
_refine_ls_number_parameters     401
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1939
_refine_ls_wR_factor_gt          0.1906
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_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_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
Zn1 Zn 1.36564(4) 0.95950(3) 0.12378(2) 0.03433(17) Uani 1 1 d . . . . .
O1 O 0.5247(3) 0.8707(2) 0.02976(18) 0.0399(5) Uani 1 1 d . . . . .
O2 O 0.7408(3) 0.9134(2) -0.04099(18) 0.0439(6) Uani 1 1 d . . . . .
O3 O 1.1934(3) 0.8870(2) 0.14056(19) 0.0458(6) Uani 1 1 d . . . . .
O4 O 1.2555(4) 0.7648(3) 0.2632(2) 0.0611(8) Uani 1 1 d . . . . .
O5 O 0.7225(3) 0.9206(3) 0.7115(2) 0.0504(6) Uani 1 1 d . . . . .
O6 O 0.4959(3) 1.0117(2) 0.78040(17) 0.0384(5) Uani 1 1 d . . . . .
O7 O -0.0010(3) 0.9678(3) 0.6666(2) 0.0484(6) Uani 1 1 d D . . . .
H7 H -0.093(4) 0.958(5) 0.689(4) 0.073 Uiso 1 1 d D U . . .
O8 O -0.0098(3) 0.8744(2) 0.53200(19) 0.0415(5) Uani 1 1 d . . . . .
N1 N 0.6623(3) 0.6651(2) 0.4110(2) 0.0311(5) Uani 1 1 d . . . . .
H1 H 0.742(6) 0.667(4) 0.449(3) 0.047 Uiso 1 1 d . U . . .
C1 C 0.6707(4) 0.8687(3) 0.0259(2) 0.0369(7) Uani 1 1 d . . . . .
C2 C 0.7698(4) 0.8091(3) 0.1052(2) 0.0352(6) Uani 1 1 d . . . . .
C3 C 0.9165(4) 0.8320(3) 0.1161(2) 0.0350(6) Uani 1 1 d . . . . .
H3 H 0.954590 0.880333 0.072113 0.042 Uiso 1 1 calc R U . . .
C4 C 1.0078(4) 0.7837(3) 0.1920(2) 0.0357(7) Uani 1 1 d . . . . .
C5 C 1.1666(4) 0.8118(3) 0.2014(2) 0.0399(7) Uani 1 1 d . . . . .
C6 C 0.9503(4) 0.7101(3) 0.2587(2) 0.0366(7) Uani 1 1 d . . . . .
H6 H 1.010583 0.677537 0.309438 0.044 Uiso 1 1 calc R U . . .
C7 C 0.8032(4) 0.6861(3) 0.2486(2) 0.0358(7) Uani 1 1 d . . . . .
C8 C 0.7126(4) 0.7358(3) 0.1714(2) 0.0361(7) Uani 1 1 d . . . . .
H8 H 0.614490 0.719890 0.164360 0.043 Uiso 1 1 calc R U . . .
C9 C 0.7374(4) 0.6081(3) 0.3192(2) 0.0377(7) Uani 1 1 d . . . . .
H9A H 0.821670 0.545457 0.335977 0.045 Uiso 1 1 calc R U . . .
H9B H 0.659272 0.578500 0.288268 0.045 Uiso 1 1 calc R U . . .
C10 C 0.5696(4) 0.5946(2) 0.4726(2) 0.0303(6) Uani 1 1 d . . . . .
H10 H 0.532999 0.635189 0.532002 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4225(4) 0.5782(2) 0.4249(2) 0.0314(6) Uani 1 1 d . . . . .
H11A H 0.453429 0.533774 0.367852 0.038 Uiso 1 1 calc R U . . .
H11B H 0.359229 0.650262 0.405470 0.038 Uiso 1 1 calc R U . . .
C12 C 0.3265(4) 0.5182(2) 0.4977(2) 0.0314(6) Uani 1 1 d . . . . .
H12A H 0.292977 0.563593 0.554000 0.038 Uiso 1 1 calc R U . . .
H12B H 0.233464 0.506475 0.468729 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5655(4) 0.7835(2) 0.3899(2) 0.0326(6) Uani 1 1 d . . . . .
H13A H 0.634925 0.829442 0.361435 0.039 Uiso 1 1 calc R U . . .
H13B H 0.488774 0.779569 0.343393 0.039 Uiso 1 1 calc R U . . .
C14 C 0.4807(4) 0.8379(2) 0.4802(2) 0.0317(6) Uani 1 1 d . . . . .
C15 C 0.5654(4) 0.8690(2) 0.5527(2) 0.0322(6) Uani 1 1 d . . . . .
H15 H 0.674682 0.855975 0.545915 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4851(4) 0.9198(3) 0.6353(2) 0.0331(6) Uani 1 1 d . . . . .
C17 C 0.5767(4) 0.9521(3) 0.7134(2) 0.0349(6) Uani 1 1 d . . . . .
C18 C 0.3206(4) 0.9391(3) 0.6460(2) 0.0344(6) Uani 1 1 d . . . . .
H18 H 0.267359 0.973339 0.700721 0.041 Uiso 1 1 calc R U . . .
C19 C 0.2371(4) 0.9068(3) 0.5742(2) 0.0344(6) Uani 1 1 d . . . . .
C20 C 0.0637(4) 0.9152(3) 0.5878(3) 0.0382(7) Uani 1 1 d . . . . .
C21 C 0.3170(4) 0.8575(2) 0.4908(2) 0.0337(6) Uani 1 1 d . . . . .
H21 H 0.260569 0.837777 0.442302 0.040 Uiso 1 1 calc R U . . .
O9 O 0.9222(4) 0.6659(2) 0.5117(3) 0.0533(7) Uani 1 1 d G . . . .
H9C H 0.901245 0.647419 0.569883 0.080 Uiso 1 1 d G U . . .
H9D H 0.933719 0.732823 0.514230 0.080 Uiso 1 1 d G U . . .
O11 O 0.9039(10) 0.5845(6) 0.6998(5) 0.072(2) Uani 0.5 1 d . . P . .
N3 N 0.7827(16) 0.5418(11) 0.8437(7) 0.100(4) Uani 0.5 1 d D . P . .
C25 C 0.8016(16) 0.5794(16) 0.7456(11) 0.118(7) Uani 0.5 1 d . . P A .
H25 H 0.707183 0.604120 0.715833 0.142 Uiso 0.5 1 calc R U P . .
C26 C 0.926(2) 0.5169(12) 0.9052(10) 0.105(5) Uani 0.5 1 d D . P A .
H26A H 0.902327 0.559529 0.962720 0.158 Uiso 0.5 1 calc R U P . .
H26B H 1.013768 0.536868 0.869197 0.158 Uiso 0.5 1 calc R U P . .
H26C H 0.951272 0.438457 0.922269 0.158 Uiso 0.5 1 calc R U P . .
C27 C 0.657(2) 0.493(2) 0.8833(19) 0.175(12) Uani 0.5 1 d D . P A 1
H27A H 0.593284 0.481350 0.832431 0.263 Uiso 0.5 1 calc R U P A 1
H27B H 0.592958 0.542740 0.929175 0.263 Uiso 0.5 1 calc R U P A 1
H27C H 0.699316 0.422798 0.914838 0.263 Uiso 0.5 1 calc R U P A 1
O10 O 0.3866(8) 0.6339(5) 0.7248(5) 0.0617(16) Uani 0.5 1 d . . P B 1
N2 N 0.2199(6) 0.7571(4) 0.8280(4) 0.0302(10) Uani 0.5 1 d . . P B 1
C22 C 0.2565(12) 0.6864(7) 0.7507(6) 0.057(2) Uani 0.5 1 d . . P B 1
H22 H 0.173268 0.678410 0.715032 0.069 Uiso 0.5 1 calc R U P B 1
C23 C 0.3383(14) 0.7827(10) 0.8788(8) 0.071(3) Uani 0.5 1 d . . P B 1
H23A H 0.438732 0.742730 0.852814 0.106 Uiso 0.5 1 calc R U P B 1
H23B H 0.324681 0.761275 0.945485 0.106 Uiso 0.5 1 calc R U P B 1
H23C H 0.333406 0.861711 0.873148 0.106 Uiso 0.5 1 calc R U P B 1
C24 C 0.0565(13) 0.8033(9) 0.8496(8) 0.070(3) Uani 0.5 1 d . . P B 1
H24A H 0.026630 0.778486 0.913107 0.104 Uiso 0.5 1 calc R U P B 1
H24B H -0.004813 0.779004 0.803302 0.104 Uiso 0.5 1 calc R U P B 1
H24C H 0.038104 0.883587 0.846983 0.104 Uiso 0.5 1 calc R U P B 1
O12 O 0.2008(17) 0.8608(11) 0.8906(8) 0.119(4) Uani 0.5 1 d . . P C 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
Zn1 O3 1.905(2) . ?
Zn1 O6 1.948(2) 2_776 ?
Zn1 O2 1.990(3) 2_775 ?
Zn1 O1 2.008(3) 1_655 ?
O1 C1 1.266(4) . ?
O2 C1 1.253(4) . ?
O3 C5 1.273(4) . ?
O4 C5 1.232(5) . ?
O5 C17 1.244(4) . ?
O6 C17 1.281(4) . ?
O7 C20 1.324(4) . ?
O7 H7 0.87(2) . ?
O8 C20 1.226(4) . ?
N1 C10 1.513(4) . ?
N1 C9 1.519(4) . ?
N1 C13 1.535(4) . ?
N1 H1 0.90(5) . ?
C1 C2 1.508(5) . ?
C2 C3 1.389(5) . ?
C2 C8 1.404(4) . ?
C3 C4 1.394(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.411(4) . ?
C4 C5 1.515(5) . ?
C6 C7 1.395(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.410(5) . ?
C7 C9 1.516(4) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.532(4) 2_666 ?
C10 C11 1.537(4) . ?
C10 H10 0.9800 . ?
C11 C12 1.538(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.516(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C21 1.394(4) . ?
C14 C15 1.399(5) . ?
C15 C16 1.400(5) . ?
C15 H15 0.9300 . ?
C16 C18 1.401(5) . ?
C16 C17 1.504(4) . ?
C18 C19 1.392(5) . ?
C18 H18 0.9300 . ?
C19 C21 1.400(5) . ?
C19 C20 1.493(5) . ?
C21 H21 0.9300 . ?
O9 H9C 0.8504 . ?
O9 H9D 0.8497 . ?
O11 C25 1.073(19) . ?
N3 C25 1.43(2) . ?
N3 C27 1.431(16) . ?
N3 C26 1.527(15) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O10 C22 1.214(11) . ?
N2 C23 1.385(12) . ?
N2 C22 1.386(10) . ?
N2 C24 1.429(11) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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
O3 Zn1 O6 128.91(11) . 2_776 ?
O3 Zn1 O2 96.58(11) . 2_775 ?
O6 Zn1 O2 118.71(11) 2_776 2_775 ?
O3 Zn1 O1 107.44(12) . 1_655 ?
O6 Zn1 O1 100.22(10) 2_776 1_655 ?
O2 Zn1 O1 102.08(11) 2_775 1_655 ?
C1 O1 Zn1 124.5(2) . 1_455 ?
C1 O2 Zn1 123.5(2) . 2_775 ?
C5 O3 Zn1 131.0(2) . . ?
C17 O6 Zn1 110.0(2) . 2_776 ?
C20 O7 H7 119(4) . . ?
C10 N1 C9 112.8(2) . . ?
C10 N1 C13 112.5(2) . . ?
C9 N1 C13 111.7(2) . . ?
C10 N1 H1 102(3) . . ?
C9 N1 H1 106(3) . . ?
C13 N1 H1 111(3) . . ?
O2 C1 O1 124.0(3) . . ?
O2 C1 C2 116.6(3) . . ?
O1 C1 C2 119.4(3) . . ?
C3 C2 C8 119.5(3) . . ?
C3 C2 C1 119.3(3) . . ?
C8 C2 C1 121.1(3) . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C6 119.5(3) . . ?
C3 C4 C5 119.2(3) . . ?
C6 C4 C5 121.3(3) . . ?
O4 C5 O3 126.1(3) . . ?
O4 C5 C4 121.1(3) . . ?
O3 C5 C4 112.8(3) . . ?
C7 C6 C4 120.1(3) . . ?
C7 C6 H6 120.0 . . ?
C4 C6 H6 120.0 . . ?
C6 C7 C8 119.6(3) . . ?
C6 C7 C9 121.5(3) . . ?
C8 C7 C9 118.9(3) . . ?
C2 C8 C7 120.2(3) . . ?
C2 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C7 C9 N1 112.9(3) . . ?
C7 C9 H9A 109.0 . . ?
N1 C9 H9A 109.0 . . ?
C7 C9 H9B 109.0 . . ?
N1 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N1 C10 C12 111.6(2) . 2_666 ?
N1 C10 C11 112.8(2) . . ?
C12 C10 C11 111.0(2) 2_666 . ?
N1 C10 H10 107.0 . . ?
C12 C10 H10 107.0 2_666 . ?
C11 C10 H10 107.0 . . ?
C10 C11 C12 108.7(2) . . ?
C10 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C10 C12 C11 108.5(2) 2_666 . ?
C10 C12 H12A 110.0 2_666 . ?
C11 C12 H12A 110.0 . . ?
C10 C12 H12B 110.0 2_666 . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C14 C13 N1 112.1(2) . . ?
C14 C13 H13A 109.2 . . ?
N1 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
N1 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C21 C14 C15 119.8(3) . . ?
C21 C14 C13 119.6(3) . . ?
C15 C14 C13 120.6(3) . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C18 120.3(3) . . ?
C15 C16 C17 119.6(3) . . ?
C18 C16 C17 120.1(3) . . ?
O5 C17 O6 123.3(3) . . ?
O5 C17 C16 120.4(3) . . ?
O6 C17 C16 116.2(3) . . ?
C19 C18 C16 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C16 C18 H18 120.2 . . ?
C18 C19 C21 120.1(3) . . ?
C18 C19 C20 121.0(3) . . ?
C21 C19 C20 118.7(3) . . ?
O8 C20 O7 123.7(3) . . ?
O8 C20 C19 122.6(3) . . ?
O7 C20 C19 113.7(3) . . ?
C14 C21 C19 120.3(3) . . ?
C14 C21 H21 119.9 . . ?
C19 C21 H21 119.9 . . ?
H9C O9 H9D 104.5 . . ?
C25 N3 C27 125.6(16) . . ?
C25 N3 C26 118.8(11) . . ?
C27 N3 C26 113.0(15) . . ?
O11 C25 N3 132.3(12) . . ?
O11 C25 H25 113.8 . . ?
N3 C25 H25 113.8 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 N2 C22 120.4(8) . . ?
C23 N2 C24 122.9(8) . . ?
C22 N2 C24 116.6(8) . . ?
O10 C22 N2 126.4(9) . . ?
O10 C22 H22 116.8 . . ?
N2 C22 H22 116.8 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C1 O1 24.3(5) 2_775 . . . ?
Zn1 O2 C1 C2 -156.0(2) 2_775 . . . ?
Zn1 O1 C1 O2 -109.2(4) 1_455 . . . ?
Zn1 O1 C1 C2 71.0(4) 1_455 . . . ?
O2 C1 C2 C3 18.0(5) . . . . ?
O1 C1 C2 C3 -162.3(3) . . . . ?
O2 C1 C2 C8 -165.7(3) . . . . ?
O1 C1 C2 C8 14.1(5) . . . . ?
C8 C2 C3 C4 -0.2(5) . . . . ?
C1 C2 C3 C4 176.2(3) . . . . ?
C2 C3 C4 C6 0.2(5) . . . . ?
C2 C3 C4 C5 -179.6(3) . . . . ?
Zn1 O3 C5 O4 -3.3(6) . . . . ?
Zn1 O3 C5 C4 176.3(2) . . . . ?
C3 C4 C5 O4 -174.7(4) . . . . ?
C6 C4 C5 O4 5.6(6) . . . . ?
C3 C4 C5 O3 5.7(5) . . . . ?
C6 C4 C5 O3 -174.0(3) . . . . ?
C3 C4 C6 C7 0.0(5) . . . . ?
C5 C4 C6 C7 179.7(3) . . . . ?
C4 C6 C7 C8 0.0(5) . . . . ?
C4 C6 C7 C9 -179.6(3) . . . . ?
C3 C2 C8 C7 0.2(5) . . . . ?
C1 C2 C8 C7 -176.1(3) . . . . ?
C6 C7 C8 C2 -0.1(5) . . . . ?
C9 C7 C8 C2 179.5(3) . . . . ?
C6 C7 C9 N1 81.3(4) . . . . ?
C8 C7 C9 N1 -98.3(4) . . . . ?
C10 N1 C9 C7 168.9(3) . . . . ?
C13 N1 C9 C7 41.0(4) . . . . ?
C9 N1 C10 C12 58.9(3) . . . 2_666 ?
C13 N1 C10 C12 -173.6(3) . . . 2_666 ?
C9 N1 C10 C11 -66.9(3) . . . . ?
C13 N1 C10 C11 60.6(3) . . . . ?
N1 C10 C11 C12 -173.2(2) . . . . ?
C12 C10 C11 C12 60.7(3) 2_666 . . . ?
C10 C11 C12 C10 -59.1(3) . . . 2_666 ?
C10 N1 C13 C14 47.8(3) . . . . ?
C9 N1 C13 C14 175.9(3) . . . . ?
N1 C13 C14 C21 -111.7(3) . . . . ?
N1 C13 C14 C15 68.6(3) . . . . ?
C21 C14 C15 C16 -0.1(4) . . . . ?
C13 C14 C15 C16 179.6(3) . . . . ?
C14 C15 C16 C18 0.3(4) . . . . ?
C14 C15 C16 C17 179.5(3) . . . . ?
Zn1 O6 C17 O5 -1.2(4) 2_776 . . . ?
Zn1 O6 C17 C16 178.1(2) 2_776 . . . ?
C15 C16 C17 O5 -9.9(5) . . . . ?
C18 C16 C17 O5 169.3(3) . . . . ?
C15 C16 C17 O6 170.7(3) . . . . ?
C18 C16 C17 O6 -10.1(4) . . . . ?
C15 C16 C18 C19 0.5(5) . . . . ?
C17 C16 C18 C19 -178.7(3) . . . . ?
C16 C18 C19 C21 -1.4(5) . . . . ?
C16 C18 C19 C20 173.5(3) . . . . ?
C18 C19 C20 O8 -170.3(3) . . . . ?
C21 C19 C20 O8 4.7(5) . . . . ?
C18 C19 C20 O7 8.0(5) . . . . ?
C21 C19 C20 O7 -177.0(3) . . . . ?
C15 C14 C21 C19 -0.8(4) . . . . ?
C13 C14 C21 C19 179.4(3) . . . . ?
C18 C19 C21 C14 1.6(5) . . . . ?
C20 C19 C21 C14 -173.4(3) . . . . ?
C27 N3 C25 O11 -150(2) . . . . ?
C26 N3 C25 O11 10(3) . . . . ?
C23 N2 C22 O10 6.6(13) . . . . ?
C24 N2 C22 O10 -175.2(9) . . . . ?

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
_geom_hbond_publ_flag
O7 H7 O5 0.87(2) 1.78(2) 2.632(4) 167(6) 1_455 yes
N1 H1 O9 0.90(5) 1.84(5) 2.743(4) 173(4) . yes
O9 H9D O8 0.85 1.93 2.776(4) 170.5 1_655 yes
O9 H9C O11 0.85 1.93 2.767(8) 166.5 . yes

_refine_diff_density_max         1.356
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2151380'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H36 Cu3 N2 O19'
_chemical_formula_weight         1063.35

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.275(3)
_cell_length_b                   18.185(4)
_cell_length_c                   21.541(4)
_cell_angle_alpha                101.01(3)
_cell_angle_beta                 100.50(3)
_cell_angle_gamma                93.31(3)
_cell_volume                     4619.5(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8652
_cell_measurement_theta_min      0.982
_cell_measurement_theta_max      20.600

_exptl_crystal_colour            blue
_exptl_crystal_description       plate
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.764
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.4344
_exptl_transmission_factor_min   0.2571
_exptl_absorpt_coefficient_mu    0.723
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.710919
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32790
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         0.982
_diffrn_reflns_theta_max         20.600
_diffrn_reflns_theta_full        20.600
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.923
_reflns_number_total             8652
_reflns_number_gt                6265
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8652
_refine_ls_number_parameters     583
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.1042
_refine_ls_wR_factor_ref         0.3169
_refine_ls_wR_factor_gt          0.3013
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_restrained_S_all      1.257
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.09438(11) 0.53131(6) 0.53847(5) 0.0598(5) Uani 1 1 d . . . . .
Cu2 Cu 0.49192(14) 0.78893(9) 0.34652(8) 0.0983(6) Uani 1 1 d . . . . .
Cu3 Cu -0.09365(12) 0.01843(7) 0.01741(5) 0.0715(5) Uani 1 1 d . . . . .
O1 O 0.6208(7) 1.1489(5) 0.6837(4) 0.094(2) Uani 1 1 d . . . . .
O2 O 0.5767(9) 1.1269(7) 0.7735(6) 0.143(4) Uani 1 1 d . . . . .
O3 O 0.8650(7) 1.0398(4) 0.9302(3) 0.081(2) Uani 1 1 d . . . . .
O4 O 1.0208(8) 1.0086(4) 0.9011(3) 0.082(2) Uani 1 1 d . . . . .
O5 O 1.0160(7) 0.6221(3) 0.5520(3) 0.0645(18) Uani 1 1 d . . . . .
O6 O 0.8567(6) 0.5702(4) 0.4876(4) 0.073(2) Uani 1 1 d . . . . .
O7 O 0.6040(8) 0.7436(5) 0.3979(4) 0.102(3) Uani 1 1 d . . . . .
O8 O 0.5755(9) 0.8429(6) 0.4653(5) 0.126(3) Uani 1 1 d . . . . .
O9 O 0.3891(8) 0.6688(6) 0.2619(5) 0.118(3) Uani 1 1 d . . . . .
O10 O 0.3781(7) 0.7187(5) 0.3620(4) 0.098(2) Uani 1 1 d . . . . .
O11 O 0.1335(7) 0.5592(4) 0.4613(3) 0.078(2) Uani 1 1 d . . . . .
O12 O -0.0221(7) 0.5071(4) 0.3965(3) 0.0645(18) Uani 1 1 d . . . . .
O13 O -0.0117(9) 0.1168(4) 0.0480(4) 0.087(2) Uani 1 1 d . . . . .
O14 O 0.1484(7) 0.0873(4) 0.0183(3) 0.087(2) Uani 1 1 d . . . . .
O15 O 0.4719(16) 0.2893(11) 0.0859(10) 0.266(9) Uiso 1 1 d D . . . .
O16 O 0.4545(19) 0.4055(11) 0.1274(12) 0.302(11) Uiso 1 1 d D . . . .
O17 O 1.2521(7) 0.5806(4) 0.6041(3) 0.091(2) Uani 1 1 d . . . . .
H17A H 1.261590 0.616777 0.640842 0.137 Uiso 1 1 d R U . . .
H17B H 1.322609 0.569896 0.600673 0.137 Uiso 1 1 d R U . . .
O18 O 0.6083(16) 0.8448(12) 0.3181(11) 0.280(12) Uani 1 1 d . . . . .
H18A H 0.619120 0.826457 0.275106 0.420 Uiso 1 1 d R U . . .
H18B H 0.682256 0.842487 0.339722 0.420 Uiso 1 1 d R U . . .
O19 O -0.2412(9) 0.0514(5) 0.0507(4) 0.117(3) Uani 1 1 d . . . . .
H19A H -0.246691 0.081814 0.086831 0.176 Uiso 1 1 d R U . . .
H19B H -0.310671 0.037234 0.031011 0.176 Uiso 1 1 d R U . . .
N1 N 0.9310(7) 0.9657(4) 0.6138(3) 0.062(2) Uani 1 1 d . . . . .
N2 N 0.0596(9) 0.4727(5) 0.1291(4) 0.086(3) Uani 1 1 d . . . . .
C1 C 0.6464(12) 1.1231(7) 0.7332(5) 0.086(4) Uani 1 1 d . . . . .
C2 C 0.7512(9) 1.0911(5) 0.7485(4) 0.061(3) Uani 1 1 d . . . . .
C3 C 0.7834(9) 1.0729(5) 0.8103(4) 0.066(3) Uani 1 1 d . . . . .
H3 H 0.736596 1.078000 0.839978 0.079 Uiso 1 1 calc R U . . .
C4 C 0.8883(9) 1.0471(5) 0.8244(3) 0.056(3) Uani 1 1 d . . . . .
C5 C 0.9285(11) 1.0280(6) 0.8882(5) 0.065(3) Uani 1 1 d . . . . .
C6 C 0.9507(9) 1.0330(5) 0.7772(4) 0.061(3) Uani 1 1 d . . . . .
H6 H 1.019282 1.014080 0.786476 0.073 Uiso 1 1 calc R U . . .
C7 C 0.9138(10) 1.0463(5) 0.7172(4) 0.061(3) Uani 1 1 d . . . . .
C8 C 0.8131(9) 1.0747(5) 0.7015(4) 0.057(3) Uani 1 1 d . . . . .
H8 H 0.787780 1.082625 0.660127 0.068 Uiso 1 1 calc R U . . .
C9 C 0.9822(9) 1.0312(5) 0.6648(4) 0.065(3) Uani 1 1 d . . . . .
H9A H 0.987986 1.075240 0.645910 0.078 Uiso 1 1 calc R U . . .
H9B H 1.056711 1.021793 0.683644 0.078 Uiso 1 1 calc R U . . .
C10 C 0.9629(10) 0.9660(5) 0.5502(4) 0.062(3) Uani 1 1 d . . . . .
H10 H 0.937151 0.916450 0.522505 0.074 Uiso 1 1 calc R U . . .
C11 C 1.0847(9) 0.9804(6) 0.5509(4) 0.069(3) Uani 1 1 d . . . . .
H11A H 1.125311 0.943766 0.570570 0.083 Uiso 1 1 calc R U . . .
H11B H 1.112444 1.030164 0.576280 0.083 Uiso 1 1 calc R U . . .
C12 C 1.1030(9) 0.9747(6) 0.4810(4) 0.067(3) Uani 1 1 d . . . . .
H12A H 1.077345 0.924463 0.455993 0.081 Uiso 1 1 calc R U . . .
H12B H 1.181731 0.984003 0.481291 0.081 Uiso 1 1 calc R U . . .
C13 C 0.9502(9) 0.8952(5) 0.6362(4) 0.069(3) Uani 1 1 d . . . . .
H13A H 0.931167 0.899344 0.678444 0.082 Uiso 1 1 calc R U . . .
H13B H 1.028597 0.887696 0.640585 0.082 Uiso 1 1 calc R U . . .
C14 C 0.8815(9) 0.8268(5) 0.5900(4) 0.057(3) Uani 1 1 d . . . . .
C15 C 0.9253(9) 0.7601(5) 0.5786(4) 0.054(2) Uani 1 1 d . . . . .
H15 H 0.996976 0.756135 0.600093 0.064 Uiso 1 1 calc R U . . .
C16 C 0.8675(10) 0.6984(6) 0.5365(5) 0.069(3) Uani 1 1 d . . . . .
C17 C 0.9164(11) 0.6247(5) 0.5249(5) 0.059(3) Uani 1 1 d . . . . .
C18 C 0.7639(10) 0.7059(7) 0.4970(5) 0.085(3) Uani 1 1 d . . . . .
H18 H 0.724490 0.664880 0.467266 0.101 Uiso 1 1 calc R U . . .
C19 C 0.7237(9) 0.7752(7) 0.5041(6) 0.078(3) Uani 1 1 d . . . . .
C20 C 0.6277(12) 0.7886(9) 0.4515(10) 0.121(5) Uani 1 1 d . . . . .
C21 C 0.7779(10) 0.8350(6) 0.5528(6) 0.082(3) Uani 1 1 d . . . . .
H21 H 0.745631 0.880093 0.560476 0.098 Uiso 1 1 calc R U . . .
C22 C 0.3430(12) 0.6695(7) 0.3100(6) 0.084(4) Uani 1 1 d . . . . .
C23 C 0.2398(11) 0.6223(6) 0.3038(4) 0.074(3) Uani 1 1 d . . . . .
C24 C 0.2067(10) 0.6057(6) 0.3571(5) 0.070(3) Uani 1 1 d . . . . .
H24 H 0.250350 0.624088 0.397783 0.084 Uiso 1 1 calc R U . . .
C25 C 0.1076(11) 0.5613(6) 0.3504(4) 0.069(3) Uani 1 1 d . . . . .
C26 C 0.0679(10) 0.5386(5) 0.4062(4) 0.049(2) Uani 1 1 d . . . . .
C27 C 0.0367(10) 0.5358(5) 0.2875(4) 0.064(3) Uani 1 1 d . . . . .
H27 H -0.032458 0.509166 0.282204 0.077 Uiso 1 1 calc R U . . .
C28 C 0.0777(14) 0.5533(7) 0.2350(4) 0.089(4) Uani 1 1 d . . . . .
C29 C 0.1785(12) 0.5922(6) 0.2419(5) 0.070(3) Uani 1 1 d . . . . .
H29 H 0.206357 0.598799 0.205725 0.085 Uiso 1 1 calc R U . . .
C30 C 0.0018(12) 0.5275(6) 0.1653(5) 0.086(4) Uani 1 1 d . . . . .
H30A H -0.070445 0.505266 0.168067 0.104 Uiso 1 1 calc R U . . .
H30B H -0.008955 0.570193 0.144612 0.104 Uiso 1 1 calc R U . . .
C31 C 0.0339(10) 0.4689(6) 0.0576(4) 0.069(3) Uani 1 1 d . . . . .
H31 H 0.063313 0.423440 0.037113 0.083 Uiso 1 1 calc R U . . .
C32 C -0.0885(12) 0.4639(6) 0.0277(5) 0.082(4) Uani 1 1 d . . . . .
H32A H -0.126863 0.418574 0.034016 0.098 Uiso 1 1 calc R U . . .
H32B H -0.121749 0.506980 0.047916 0.098 Uiso 1 1 calc R U . . .
C33 C -0.0989(10) 0.4625(6) -0.0431(4) 0.075(3) Uani 1 1 d . . . . .
H33A H -0.176940 0.461256 -0.062456 0.091 Uiso 1 1 calc R U . . .
H33B H -0.071546 0.416683 -0.063212 0.091 Uiso 1 1 calc R U . . .
C34 C 0.0348(12) 0.3988(5) 0.1451(5) 0.089(4) Uani 1 1 d . . . . .
H34A H -0.042366 0.380494 0.126891 0.107 Uiso 1 1 calc R U . . .
H34B H 0.046098 0.404147 0.191512 0.107 Uiso 1 1 calc R U . . .
C35 C 0.1112(14) 0.3422(6) 0.1178(5) 0.080(4) Uani 1 1 d . . . . .
C36 C 0.1371(14) 0.2165(6) 0.0700(5) 0.086(4) Uani 1 1 d D . . . .
C37 C 0.2451(18) 0.2334(8) 0.0739(8) 0.126(6) Uani 1 1 d . . . . .
H37 H 0.289460 0.196065 0.060540 0.152 Uiso 1 1 calc R U . . .
C38 C 0.2910(14) 0.3063(14) 0.0977(12) 0.169(8) Uani 1 1 d D . . . .
C39 C 0.222(2) 0.3579(10) 0.1188(9) 0.134(6) Uani 1 1 d . . . . .
H39 H 0.252686 0.407290 0.135024 0.160 Uiso 1 1 calc R U . . .
C41 C 0.0898(15) 0.1341(6) 0.0438(5) 0.083(4) Uani 1 1 d D . . . .
C42 C 0.0679(13) 0.2682(7) 0.0923(5) 0.086(4) Uani 1 1 d . . . . .
H42 H -0.006745 0.253640 0.090264 0.103 Uiso 1 1 calc R U . . .
C81 C 0.4109(18) 0.3392(10) 0.1039(10) 0.35(2) Uiso 1 1 d D . . . .


_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 O5 1.960(6) . ?
Cu1 O11 1.960(6) 1_655 ?
Cu1 O6 1.984(7) 2_766 ?
Cu1 O12 1.998(7) 2_666 ?
Cu1 O17 2.207(8) . ?
Cu1 Cu1 2.643(3) 2_766 ?
Cu2 O7 1.929(9) . ?
Cu2 O1 1.937(8) 2_676 ?
Cu2 O10 1.954(9) . ?
Cu2 O18 1.958(16) . ?
Cu3 O13 1.936(9) . ?
Cu3 O14 1.959(8) 2 ?
Cu3 O3 1.973(6) 1_444 ?
Cu3 O4 1.983(6) 2_666 ?
Cu3 O19 2.142(9) . ?
Cu3 Cu3 2.629(3) 2 ?
O1 C1 1.242(12) . ?
O2 C1 1.320(15) . ?
O3 C5 1.294(12) . ?
O4 C5 1.206(12) . ?
O5 C17 1.263(12) . ?
O6 C17 1.250(12) . ?
O7 C20 1.256(19) . ?
O8 C20 1.227(15) . ?
O9 C22 1.267(14) . ?
O10 C22 1.280(14) . ?
O11 C26 1.281(12) . ?
O12 C26 1.178(10) . ?
O13 C41 1.291(15) . ?
O14 C41 1.257(15) . ?
O15 C81 1.2601(11) . ?
O16 C81 1.2601(12) . ?
O17 H17A 0.9112 . ?
O17 H17B 0.9108 . ?
O18 H18A 0.9586 . ?
O18 H18B 0.9485 . ?
O19 H19A 0.8804 . ?
O19 H19B 0.8800 . ?
N1 C13 1.470(11) . ?
N1 C9 1.476(12) . ?
N1 C10 1.493(11) . ?
N2 C30 1.446(15) . ?
N2 C34 1.477(13) . ?
N2 C31 1.502(12) . ?
C1 C2 1.451(16) . ?
C2 C8 1.372(13) . ?
C2 C3 1.424(13) . ?
C3 C4 1.397(14) . ?
C3 H3 0.9300 . ?
C4 C6 1.376(14) . ?
C4 C5 1.487(13) . ?
C6 C7 1.362(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(13) . ?
C7 C9 1.519(14) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.500(14) . ?
C10 C12 1.565(13) 2_776 ?
C10 H10 0.9800 . ?
C11 C12 1.547(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.533(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.352(13) . ?
C14 C21 1.407(14) . ?
C15 C16 1.368(14) . ?
C15 H15 0.9300 . ?
C16 C18 1.424(15) . ?
C16 C17 1.496(14) . ?
C18 C19 1.370(15) . ?
C18 H18 0.9300 . ?
C19 C21 1.397(15) . ?
C19 C20 1.545(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.459(17) . ?
C23 C24 1.365(14) . ?
C23 C29 1.397(15) . ?
C24 C25 1.389(15) . ?
C24 H24 0.9300 . ?
C25 C27 1.446(15) . ?
C25 C26 1.495(14) . ?
C27 C28 1.399(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.359(17) . ?
C28 C30 1.586(17) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.513(16) . ?
C31 C33 1.555(14) 2_565 ?
C31 H31 0.9800 . ?
C32 C33 1.503(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.539(18) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C39 1.37(2) . ?
C35 C42 1.386(15) . ?
C36 C37 1.33(2) . ?
C36 C42 1.380(18) . ?
C36 C41 1.535(14) . ?
C37 C38 1.37(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.37(3) . ?
C38 C81 1.529(17) . ?
C39 H39 0.9300 . ?
C42 H42 0.9300 . ?

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
O5 Cu1 O11 89.2(3) . 1_655 ?
O5 Cu1 O6 167.7(3) . 2_766 ?
O11 Cu1 O6 89.7(3) 1_655 2_766 ?
O5 Cu1 O12 89.3(3) . 2_666 ?
O11 Cu1 O12 166.9(3) 1_655 2_666 ?
O6 Cu1 O12 89.0(3) 2_766 2_666 ?
O5 Cu1 O17 96.0(3) . . ?
O11 Cu1 O17 95.8(3) 1_655 . ?
O6 Cu1 O17 96.2(3) 2_766 . ?
O12 Cu1 O17 97.3(3) 2_666 . ?
O5 Cu1 Cu1 85.1(2) . 2_766 ?
O11 Cu1 Cu1 85.5(2) 1_655 2_766 ?
O6 Cu1 Cu1 82.6(2) 2_766 2_766 ?
O12 Cu1 Cu1 81.4(2) 2_666 2_766 ?
O17 Cu1 Cu1 178.3(2) . 2_766 ?
O7 Cu2 O1 165.2(4) . 2_676 ?
O7 Cu2 O10 89.2(4) . . ?
O1 Cu2 O10 90.8(4) 2_676 . ?
O7 Cu2 O18 90.1(6) . . ?
O1 Cu2 O18 92.6(5) 2_676 . ?
O10 Cu2 O18 169.7(8) . . ?
O13 Cu3 O14 168.5(4) . 2 ?
O13 Cu3 O3 90.4(3) . 1_444 ?
O14 Cu3 O3 89.0(3) 2 1_444 ?
O13 Cu3 O4 87.8(3) . 2_666 ?
O14 Cu3 O4 90.2(3) 2 2_666 ?
O3 Cu3 O4 167.3(3) 1_444 2_666 ?
O13 Cu3 O19 95.0(4) . . ?
O14 Cu3 O19 96.5(4) 2 . ?
O3 Cu3 O19 97.2(3) 1_444 . ?
O4 Cu3 O19 95.5(3) 2_666 . ?
O13 Cu3 Cu3 83.0(3) . 2 ?
O14 Cu3 Cu3 85.5(3) 2 2 ?
O3 Cu3 Cu3 85.1(2) 1_444 2 ?
O4 Cu3 Cu3 82.2(3) 2_666 2 ?
O19 Cu3 Cu3 176.9(3) . 2 ?
C1 O1 Cu2 135.0(9) . 2_676 ?
C5 O3 Cu3 122.5(7) . 1_666 ?
C5 O4 Cu3 127.7(7) . 2_666 ?
C17 O5 Cu1 123.0(6) . . ?
C17 O6 Cu1 125.0(7) . 2_766 ?
C20 O7 Cu2 104.6(8) . . ?
C22 O10 Cu2 108.5(8) . . ?
C26 O11 Cu1 120.7(7) . 1_455 ?
C26 O12 Cu1 126.1(6) . 2_666 ?
C41 O13 Cu3 125.9(7) . . ?
C41 O14 Cu3 122.7(9) . 2 ?
Cu1 O17 H17A 127.8 . . ?
Cu1 O17 H17B 128.1 . . ?
H17A O17 H17B 104.1 . . ?
Cu2 O18 H18A 116.4 . . ?
Cu2 O18 H18B 115.7 . . ?
H18A O18 H18B 97.3 . . ?
Cu3 O19 H19A 128.4 . . ?
Cu3 O19 H19B 127.3 . . ?
H19A O19 H19B 104.2 . . ?
C13 N1 C9 110.5(7) . . ?
C13 N1 C10 113.1(7) . . ?
C9 N1 C10 113.9(7) . . ?
C30 N2 C34 108.3(9) . . ?
C30 N2 C31 113.9(9) . . ?
C34 N2 C31 111.7(8) . . ?
O1 C1 O2 118.4(13) . . ?
O1 C1 C2 121.9(11) . . ?
O2 C1 C2 119.7(10) . . ?
C8 C2 C3 121.7(9) . . ?
C8 C2 C1 118.9(8) . . ?
C3 C2 C1 119.2(10) . . ?
C4 C3 C2 117.1(9) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C6 C4 C3 119.9(8) . . ?
C6 C4 C5 119.5(10) . . ?
C3 C4 C5 120.3(9) . . ?
O4 C5 O3 122.4(9) . . ?
O4 C5 C4 120.1(10) . . ?
O3 C5 C4 117.2(11) . . ?
C7 C6 C4 121.1(10) . . ?
C7 C6 H6 119.5 . . ?
C4 C6 H6 119.5 . . ?
C6 C7 C8 121.4(9) . . ?
C6 C7 C9 121.6(10) . . ?
C8 C7 C9 117.0(8) . . ?
C2 C8 C7 118.3(8) . . ?
C2 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
N1 C9 C7 111.2(8) . . ?
N1 C9 H9A 109.4 . . ?
C7 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C7 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N1 C10 C11 116.5(8) . . ?
N1 C10 C12 107.8(8) . 2_776 ?
C11 C10 C12 110.0(8) . 2_776 ?
N1 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C12 C10 H10 107.4 2_776 . ?
C10 C11 C12 109.5(8) . . ?
C10 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C11 C12 C10 109.3(8) . 2_776 ?
C11 C12 H12A 109.8 . . ?
C10 C12 H12A 109.8 2_776 . ?
C11 C12 H12B 109.8 . . ?
C10 C12 H12B 109.8 2_776 . ?
H12A C12 H12B 108.3 . . ?
N1 C13 C14 112.4(8) . . ?
N1 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C21 118.9(9) . . ?
C15 C14 C13 120.4(9) . . ?
C21 C14 C13 120.2(8) . . ?
C14 C15 C16 122.0(9) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C18 119.7(9) . . ?
C15 C16 C17 121.5(10) . . ?
C18 C16 C17 118.4(11) . . ?
O6 C17 O5 124.3(9) . . ?
O6 C17 C16 117.7(11) . . ?
O5 C17 C16 117.9(10) . . ?
C19 C18 C16 118.3(11) . . ?
C19 C18 H18 120.9 . . ?
C16 C18 H18 120.9 . . ?
C18 C19 C21 120.7(10) . . ?
C18 C19 C20 118.4(11) . . ?
C21 C19 C20 120.3(10) . . ?
O8 C20 O7 122.8(14) . . ?
O8 C20 C19 117.2(16) . . ?
O7 C20 C19 119.9(11) . . ?
C19 C21 C14 119.6(9) . . ?
C19 C21 H21 120.2 . . ?
C14 C21 H21 120.2 . . ?
O9 C22 O10 120.1(13) . . ?
O9 C22 C23 120.4(11) . . ?
O10 C22 C23 118.9(11) . . ?
C24 C23 C29 121.1(12) . . ?
C24 C23 C22 120.6(10) . . ?
C29 C23 C22 118.3(9) . . ?
C23 C24 C25 119.9(10) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C27 120.2(9) . . ?
C24 C25 C26 123.0(9) . . ?
C27 C25 C26 116.9(11) . . ?
O12 C26 O11 126.1(8) . . ?
O12 C26 C25 117.7(10) . . ?
O11 C26 C25 116.1(10) . . ?
C28 C27 C25 116.5(11) . . ?
C28 C27 H27 121.7 . . ?
C25 C27 H27 121.7 . . ?
C29 C28 C27 122.5(10) . . ?
C29 C28 C30 119.3(10) . . ?
C27 C28 C30 118.2(13) . . ?
C28 C29 C23 119.3(10) . . ?
C28 C29 H29 120.4 . . ?
C23 C29 H29 120.4 . . ?
N2 C30 C28 106.5(10) . . ?
N2 C30 H30A 110.4 . . ?
C28 C30 H30A 110.4 . . ?
N2 C30 H30B 110.4 . . ?
C28 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
N2 C31 C32 115.3(9) . . ?
N2 C31 C33 108.4(8) . 2_565 ?
C32 C31 C33 110.9(9) . 2_565 ?
N2 C31 H31 107.3 . . ?
C32 C31 H31 107.3 . . ?
C33 C31 H31 107.3 2_565 . ?
C33 C32 C31 108.2(10) . . ?
C33 C32 H32A 110.1 . . ?
C31 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C32 C33 C31 113.4(8) . 2_565 ?
C32 C33 H33A 108.9 . . ?
C31 C33 H33A 108.9 2_565 . ?
C32 C33 H33B 108.9 . . ?
C31 C33 H33B 108.9 2_565 . ?
H33A C33 H33B 107.7 . . ?
N2 C34 C35 110.0(10) . . ?
N2 C34 H34A 109.7 . . ?
C35 C34 H34A 109.7 . . ?
N2 C34 H34B 109.7 . . ?
C35 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C39 C35 C42 116.0(13) . . ?
C39 C35 C34 125.1(12) . . ?
C42 C35 C34 118.8(14) . . ?
C37 C36 C42 123.1(13) . . ?
C37 C36 C41 117.8(15) . . ?
C42 C36 C41 119.0(15) . . ?
C36 C37 C38 119.7(17) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C39 C38 C37 117.2(17) . . ?
C39 C38 C81 114(2) . . ?
C37 C38 C81 129(2) . . ?
C35 C39 C38 124.9(17) . . ?
C35 C39 H39 117.5 . . ?
C38 C39 H39 117.5 . . ?
O14 C41 O13 122.9(11) . . ?
O14 C41 C36 120.1(15) . . ?
O13 C41 C36 116.9(13) . . ?
C36 C42 C35 119.1(14) . . ?
C36 C42 H42 120.4 . . ?
C35 C42 H42 120.4 . . ?
O16 C81 O15 119(2) . . ?
O16 C81 C38 129(2) . . ?
O15 C81 C38 111.6(19) . . ?

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
Cu2 O1 C1 O2 12.1(19) 2_676 . . . ?
Cu2 O1 C1 C2 -166.4(8) 2_676 . . . ?
O1 C1 C2 C8 -13.5(17) . . . . ?
O2 C1 C2 C8 168.1(11) . . . . ?
O1 C1 C2 C3 170.6(10) . . . . ?
O2 C1 C2 C3 -7.8(17) . . . . ?
C8 C2 C3 C4 8.5(14) . . . . ?
C1 C2 C3 C4 -175.7(10) . . . . ?
C2 C3 C4 C6 -6.6(14) . . . . ?
C2 C3 C4 C5 179.2(8) . . . . ?
Cu3 O4 C5 O3 5.7(16) 2_666 . . . ?
Cu3 O4 C5 C4 179.2(6) 2_666 . . . ?
Cu3 O3 C5 O4 -5.8(15) 1_666 . . . ?
Cu3 O3 C5 C4 -179.4(6) 1_666 . . . ?
C6 C4 C5 O4 8.7(14) . . . . ?
C3 C4 C5 O4 -177.1(10) . . . . ?
C6 C4 C5 O3 -177.5(9) . . . . ?
C3 C4 C5 O3 -3.3(14) . . . . ?
C3 C4 C6 C7 2.4(14) . . . . ?
C5 C4 C6 C7 176.6(8) . . . . ?
C4 C6 C7 C8 0.4(14) . . . . ?
C4 C6 C7 C9 179.8(9) . . . . ?
C3 C2 C8 C7 -5.9(15) . . . . ?
C1 C2 C8 C7 178.2(10) . . . . ?
C6 C7 C8 C2 1.4(15) . . . . ?
C9 C7 C8 C2 -178.0(8) . . . . ?
C13 N1 C9 C7 -75.5(10) . . . . ?
C10 N1 C9 C7 156.0(8) . . . . ?
C6 C7 C9 N1 109.5(10) . . . . ?
C8 C7 C9 N1 -71.2(10) . . . . ?
C13 N1 C10 C11 -78.4(10) . . . . ?
C9 N1 C10 C11 48.7(10) . . . . ?
C13 N1 C10 C12 157.4(9) . . . 2_776 ?
C9 N1 C10 C12 -75.4(11) . . . 2_776 ?
N1 C10 C11 C12 177.1(8) . . . . ?
C12 C10 C11 C12 -59.8(11) 2_776 . . . ?
C10 C11 C12 C10 59.4(12) . . . 2_776 ?
C9 N1 C13 C14 169.7(8) . . . . ?
C10 N1 C13 C14 -61.4(11) . . . . ?
N1 C13 C14 C15 142.0(9) . . . . ?
N1 C13 C14 C21 -29.8(13) . . . . ?
C21 C14 C15 C16 -6.4(14) . . . . ?
C13 C14 C15 C16 -178.3(8) . . . . ?
C14 C15 C16 C18 8.1(14) . . . . ?
C14 C15 C16 C17 -179.2(8) . . . . ?
Cu1 O6 C17 O5 -1.3(13) 2_766 . . . ?
Cu1 O6 C17 C16 176.7(6) 2_766 . . . ?
Cu1 O5 C17 O6 1.1(13) . . . . ?
Cu1 O5 C17 C16 -176.9(6) . . . . ?
C15 C16 C17 O6 177.2(8) . . . . ?
C18 C16 C17 O6 -10.0(13) . . . . ?
C15 C16 C17 O5 -4.6(13) . . . . ?
C18 C16 C17 O5 168.2(9) . . . . ?
C15 C16 C18 C19 -1.8(15) . . . . ?
C17 C16 C18 C19 -174.8(10) . . . . ?
C16 C18 C19 C21 -5.8(17) . . . . ?
C16 C18 C19 C20 165.5(11) . . . . ?
Cu2 O7 C20 O8 8(2) . . . . ?
Cu2 O7 C20 C19 -174.3(11) . . . . ?
C18 C19 C20 O8 163.0(14) . . . . ?
C21 C19 C20 O8 -26(2) . . . . ?
C18 C19 C20 O7 -15(2) . . . . ?
C21 C19 C20 O7 156.5(14) . . . . ?
C18 C19 C21 C14 7.5(18) . . . . ?
C20 C19 C21 C14 -163.7(12) . . . . ?
C15 C14 C21 C19 -1.4(16) . . . . ?
C13 C14 C21 C19 170.6(10) . . . . ?
Cu2 O10 C22 O9 5.8(14) . . . . ?
Cu2 O10 C22 C23 -165.0(8) . . . . ?
O9 C22 C23 C24 161.0(11) . . . . ?
O10 C22 C23 C24 -28.3(17) . . . . ?
O9 C22 C23 C29 -16.5(17) . . . . ?
O10 C22 C23 C29 154.3(11) . . . . ?
C29 C23 C24 C25 -3.3(17) . . . . ?
C22 C23 C24 C25 179.4(10) . . . . ?
C23 C24 C25 C27 -3.2(16) . . . . ?
C23 C24 C25 C26 177.9(9) . . . . ?
Cu1 O12 C26 O11 -5.4(15) 2_666 . . . ?
Cu1 O12 C26 C25 178.6(5) 2_666 . . . ?
Cu1 O11 C26 O12 5.6(14) 1_455 . . . ?
Cu1 O11 C26 C25 -178.3(6) 1_455 . . . ?
C24 C25 C26 O12 172.8(10) . . . . ?
C27 C25 C26 O12 -6.1(13) . . . . ?
C24 C25 C26 O11 -3.6(14) . . . . ?
C27 C25 C26 O11 177.5(8) . . . . ?
C24 C25 C27 C28 4.8(14) . . . . ?
C26 C25 C27 C28 -176.2(8) . . . . ?
C25 C27 C28 C29 -0.1(15) . . . . ?
C25 C27 C28 C30 -179.1(9) . . . . ?
C27 C28 C29 C23 -6.2(18) . . . . ?
C30 C28 C29 C23 172.8(9) . . . . ?
C24 C23 C29 C28 8.0(18) . . . . ?
C22 C23 C29 C28 -174.6(10) . . . . ?
C34 N2 C30 C28 82.7(12) . . . . ?
C31 N2 C30 C28 -152.3(10) . . . . ?
C29 C28 C30 N2 66.2(14) . . . . ?
C27 C28 C30 N2 -114.7(10) . . . . ?
C30 N2 C31 C32 -48.3(12) . . . . ?
C34 N2 C31 C32 74.8(12) . . . . ?
C30 N2 C31 C33 76.7(12) . . . 2_565 ?
C34 N2 C31 C33 -160.2(10) . . . 2_565 ?
N2 C31 C32 C33 178.6(8) . . . . ?
C33 C31 C32 C33 54.9(11) 2_565 . . . ?
C31 C32 C33 C31 -56.4(12) . . . 2_565 ?
C30 N2 C34 C35 -169.4(9) . . . . ?
C31 N2 C34 C35 64.3(13) . . . . ?
N2 C34 C35 C39 40.9(16) . . . . ?
N2 C34 C35 C42 -141.9(9) . . . . ?
C42 C36 C37 C38 -4(2) . . . . ?
C41 C36 C37 C38 -179.4(15) . . . . ?
C36 C37 C38 C39 2(3) . . . . ?
C36 C37 C38 C81 -177.1(18) . . . . ?
C42 C35 C39 C38 -1(3) . . . . ?
C34 C35 C39 C38 176.3(17) . . . . ?
C37 C38 C39 C35 0(3) . . . . ?
C81 C38 C39 C35 179.6(16) . . . . ?
Cu3 O14 C41 O13 -0.7(14) 2 . . . ?
Cu3 O14 C41 C36 -179.2(6) 2 . . . ?
Cu3 O13 C41 O14 0.1(15) . . . . ?
Cu3 O13 C41 C36 178.6(6) . . . . ?
C37 C36 C41 O14 -10.1(15) . . . . ?
C42 C36 C41 O14 174.1(9) . . . . ?
C37 C36 C41 O13 171.4(11) . . . . ?
C42 C36 C41 O13 -4.5(14) . . . . ?
C37 C36 C42 C35 2.5(16) . . . . ?
C41 C36 C42 C35 178.1(8) . . . . ?
C39 C35 C42 C36 -0.1(15) . . . . ?
C34 C35 C42 C36 -177.6(9) . . . . ?
C39 C38 C81 O16 3(3) . . . . ?
C37 C38 C81 O16 -178(2) . . . . ?
C39 C38 C81 O15 178(2) . . . . ?
C37 C38 C81 O15 -3(3) . . . . ?

_refine_diff_density_max         1.979
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.102


####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2151379'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_audit_creation_date             2020-11-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H48.5 Cu4 N3.5 O20, O'
_chemical_formula_sum            'C45 H48.50 Cu4 N3.50 O21'
_chemical_formula_weight         1228.53
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.6827(9)
_cell_length_b                   18.5378(5)
_cell_length_c                   21.3961(5)
_cell_angle_alpha                73.768(2)
_cell_angle_beta                 71.193(4)
_cell_angle_gamma                87.559(4)
_cell_volume                     5285.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16323
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      79.199
_cell_measurement_theta_min      3.803
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_description       plate
_exptl_crystal_density_diffrn    0.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   3.130
_exptl_transmission_factor_min   0.441
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            69529
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.199
_diffrn_reflns_theta_min         3.803
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16323
_reflns_number_total             21813
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.783
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.482
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         21813
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.1365
_refine_ls_restrained_S_all      1.481
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3768
_refine_ls_wR_factor_ref         0.3896
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O4B-C5
 1.28 with sigma of 0.001
 O3B-H3B = O4A-H4A
 0.82 with sigma of 0.004
 H4A-O3A
 2.4 with sigma of 0.004
 O4A-C5 = O3B-C5 = O3A-C5
 1.28 with sigma of 0.02
 O4B-H3B
 2.4 with sigma of 0.004
3. Restrained angles
 C5-O4A-H4A
 fixed at 109.5 with sigma of 0.02
 C5-O3B-H3B
 fixed at 109.5 with sigma of 0.02
4. Restrained planarity
 O3A, C5, O4A, H4A
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(O18) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.0004
Uanis(O4B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(O4A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(O3A) \\sim Ueq, Uanis(O3B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.001
6. Others
 Fixed Sof: N4(0.5) H4(0.5) H20A(0.5) H20B(0.5) O3A(0.4) O4A(0.4) O3B(0.6)
 O4B(0.6) O19(0.5) H19A(0.5) H19B(0.5) O22(0.5) O23(0.5) C45(0.5) H45A(0.5)
 H45B(0.5) H45C(0.5) C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5) H3B(0.6) H4A(0.4)
 O18(0.5) H18A(0.5) H18B(0.5)
7.a Rotating group:
 O17(H17A,H17B), O21(H21A,H21B), O18(H18A,H18B)
7.b Ternary CH refined with riding coordinates:
 N4(H4), N3(H3), C10(H10), C31(H31)
7.c Secondary CH2 refined with riding coordinates:
 O20(H20A,H20B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C30(H30A,H30B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), O19(H19A,H19B)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3A), C6(H6), C8(H8), C15(H15), C18(H18), C21(H21), C24(H24), C27(H27),
 C29(H29), C36(H36), C39(H39), C42(H42)
7.e Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C)
;
_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 0.41884(6) 0.47101(4) 0.54992(4) 0.0391(2) Uani 1 1 d . . . . .
Cu2 Cu 0.42061(7) 0.02311(5) 0.98629(4) 0.0493(3) Uani 1 1 d . . . . .
Cu3 Cu 1.00482(7) -0.12104(5) 0.59957(5) 0.0579(3) Uani 1 1 d . . . . .
Cu4 Cu 1.02248(8) 0.29330(6) 0.35761(6) 0.0662(3) Uani 1 1 d . . . . .
O1 O 0.4923(5) 0.1217(3) 0.9484(3) 0.0709(14) Uani 1 1 d . . . . .
O2 O 0.6270(5) 0.0817(3) 0.9715(3) 0.0743(14) Uani 1 1 d . . . . .
O5 O 0.8429(4) 0.6671(3) 0.6845(3) 0.0728(14) Uani 1 1 d . . . . .
O6 O 0.8839(4) 0.6347(3) 0.5866(3) 0.0778(15) Uani 1 1 d . . . . .
O7 O 0.6178(4) 0.5501(3) 0.5226(2) 0.0575(11) Uani 1 1 d . . . . .
O8 O 0.4823(3) 0.5006(3) 0.6072(2) 0.0551(10) Uani 1 1 d . . . . .
O9 O 0.6220(3) 0.4262(2) 0.4749(3) 0.0581(11) Uani 1 1 d . . . . .
O10 O 0.4854(3) 0.3761(2) 0.5593(2) 0.0577(11) Uani 1 1 d . . . . .
O11 O 0.8877(4) 0.2716(3) 0.4156(4) 0.0793(17) Uani 1 1 d . . . . .
O12 O 0.8712(4) 0.1464(3) 0.4576(3) 0.0774(17) Uani 1 1 d . . . . .
O13 O 0.8777(4) -0.0856(3) 0.6401(3) 0.0651(12) Uani 1 1 d . . . . .
O14 O 0.8924(5) -0.1068(5) 0.7406(4) 0.0921(19) Uani 1 1 d . . . . .
O15 O 0.6210(4) -0.0398(3) 0.9223(2) 0.0634(12) Uani 1 1 d . . . . .
O16 O 0.4858(4) -0.0030(3) 0.9000(2) 0.0576(11) Uani 1 1 d . . . . .
O17 O 0.2891(4) 0.4262(3) 0.6320(3) 0.0678(12) Uani 1 1 d . . . . .
H17A H 0.240148 0.401082 0.630959 0.102 Uiso 1 1 d R U . . .
H17B H 0.272086 0.428794 0.675029 0.102 Uiso 1 1 d R U . . .
N4 N 0.9808(19) 0.3865(9) 0.3012(16) 0.080(7) Uani 0.5 1 d . . P A 1
H4 H 0.920350 0.367027 0.300282 0.097 Uiso 0.5 1 calc R U P A 1
O20 O 0.9421(3) -0.2022(3) 0.5876(3) 0.0654(12) Uani 1 1 d . . . . .
H20A H 0.963190 -0.201467 0.539576 0.098 Uiso 0.5 1 calc R U P . .
H20B H 0.872787 -0.198234 0.602988 0.098 Uiso 0.5 1 calc R U P . .
O21 O 0.2946(5) 0.0623(4) 0.9593(3) 0.0873(17) Uani 1 1 d . . . . .
H21A H 0.264854 0.113004 0.957528 0.131 Uiso 1 1 d R U . . .
H21B H 0.249602 0.034474 0.945470 0.131 Uiso 1 1 d R U . . .
N1 N 0.5555(6) 0.4760(3) 0.8658(3) 0.0688(18) Uani 1 1 d . . . . .
N2 N 0.5554(4) 0.0266(2) 0.6091(2) 0.0411(9) Uani 1 1 d . . . . .
N3 N 1.0725(5) -0.0303(4) 0.6026(4) 0.0701(16) Uani 1 1 d . . . . .
H3 H 1.024396 -0.006147 0.632874 0.084 Uiso 1 1 calc R U . . .
C1 C 0.5753(6) 0.1308(4) 0.9491(3) 0.0600(18) Uani 1 1 d . . . . .
C2 C 0.6175(7) 0.2111(4) 0.9205(4) 0.0663(19) Uani 1 1 d . . . . .
C3 C 0.7116(8) 0.2264(5) 0.9129(6) 0.090(3) Uani 1 1 d . . . . .
H3A H 0.749446 0.187741 0.926911 0.108 Uiso 1 1 calc R U . . .
C4 C 0.7515(9) 0.3022(6) 0.8835(8) 0.121(5) Uani 1 1 d . . . . .
C5 C 0.8586(11) 0.3146(6) 0.8741(10) 0.155(7) Uani 1 1 d D . . . .
C6 C 0.6951(9) 0.3576(5) 0.8664(5) 0.092(3) Uani 1 1 d . . . . .
H6 H 0.721089 0.406861 0.848679 0.111 Uiso 1 1 calc R U . . .
C7 C 0.5952(8) 0.3439(4) 0.8746(4) 0.078(3) Uani 1 1 d . . . . .
C8 C 0.5592(7) 0.2686(4) 0.9026(3) 0.068(2) Uani 1 1 d . . . . .
H8 H 0.495036 0.257189 0.909253 0.082 Uiso 1 1 calc R U . . .
C9 C 0.5304(8) 0.4045(4) 0.8568(4) 0.075(2) Uani 1 1 d . . . . .
H9A H 0.533733 0.412359 0.809345 0.090 Uiso 1 1 calc R U . . .
H9B H 0.464575 0.388472 0.885642 0.090 Uiso 1 1 calc R U . . .
C10 C 0.5322(7) 0.4719(4) 0.9392(3) 0.071(2) Uani 1 1 d . . . . .
H10 H 0.552221 0.423058 0.961512 0.085 Uiso 1 1 calc R U . . .
C11 C 0.5936(7) 0.5328(4) 0.9463(3) 0.071(2) Uani 1 1 d . . . . .
H11A H 0.661333 0.527539 0.923682 0.085 Uiso 1 1 calc R U . . .
H11B H 0.576547 0.582368 0.924508 0.085 Uiso 1 1 calc R U . . .
C12 C 0.5757(7) 0.5243(4) 1.0221(3) 0.070(2) Uani 1 1 d . . . . .
H12A H 0.612016 0.563900 1.026657 0.084 Uiso 1 1 calc R U . . .
H12B H 0.598209 0.476389 1.042675 0.084 Uiso 1 1 calc R U . . .
C13 C 0.5114(6) 0.5392(3) 0.8273(3) 0.0634(18) Uani 1 1 d . . . . .
H13A H 0.509915 0.582804 0.844195 0.076 Uiso 1 1 calc R U . . .
H13B H 0.446052 0.524766 0.832618 0.076 Uiso 1 1 calc R U . . .
C14 C 0.5729(6) 0.5568(4) 0.7534(3) 0.0611(17) Uani 1 1 d . . . . .
C15 C 0.6662(6) 0.5880(4) 0.7312(3) 0.0576(15) Uani 1 1 d . . . . .
H15 H 0.689256 0.599315 0.763215 0.069 Uiso 1 1 calc R U . . .
C16 C 0.7264(5) 0.6031(4) 0.6639(3) 0.0565(15) Uani 1 1 d . . . . .
C17 C 0.8255(6) 0.6365(4) 0.6406(4) 0.0659(18) Uani 1 1 d . . . . .
C18 C 0.6919(5) 0.5866(3) 0.6154(3) 0.0502(13) Uani 1 1 d . . . . .
H18 H 0.730794 0.597394 0.569641 0.060 Uiso 1 1 calc R U . . .
C19 C 0.5990(5) 0.5538(3) 0.6355(3) 0.0498(13) Uani 1 1 d . . . . .
C20 C 0.5630(5) 0.5334(3) 0.5850(3) 0.0472(13) Uani 1 1 d . . . . .
C21 C 0.5399(5) 0.5393(3) 0.7046(3) 0.0520(13) Uani 1 1 d . . . . .
H21 H 0.478110 0.517718 0.718046 0.062 Uiso 1 1 calc R U . . .
C22 C 0.5687(5) 0.3727(3) 0.5215(3) 0.0466(12) Uani 1 1 d . . . . .
C23 C 0.6103(4) 0.2963(3) 0.5302(3) 0.0451(12) Uani 1 1 d . . . . .
C24 C 0.7043(5) 0.2895(3) 0.4906(4) 0.0520(14) Uani 1 1 d . . . . .
H24 H 0.741853 0.331867 0.460061 0.062 Uiso 1 1 calc R U . . .
C25 C 0.7421(5) 0.2172(3) 0.4974(4) 0.0570(15) Uani 1 1 d . . . . .
C26 C 0.8412(5) 0.2115(3) 0.4524(4) 0.0613(17) Uani 1 1 d . . . . .
C27 C 0.6850(5) 0.1557(3) 0.5429(3) 0.0503(13) Uani 1 1 d . . . . .
H27 H 0.710058 0.108254 0.547442 0.060 Uiso 1 1 calc R U . . .
C28 C 0.5912(4) 0.1624(3) 0.5821(3) 0.0425(11) Uani 1 1 d . . . . .
C29 C 0.5534(4) 0.2329(3) 0.5753(3) 0.0427(11) Uani 1 1 d . . . . .
H29 H 0.490086 0.237872 0.600810 0.051 Uiso 1 1 calc R U . . .
C30 C 0.5292(4) 0.0944(3) 0.6321(3) 0.0437(12) Uani 1 1 d . . . . .
H30A H 0.536559 0.086534 0.676957 0.052 Uiso 1 1 calc R U . . .
H30B H 0.462092 0.103359 0.636703 0.052 Uiso 1 1 calc R U . . .
C31 C 0.5299(4) 0.0285(3) 0.5473(3) 0.0419(11) Uani 1 1 d . . . . .
H31 H 0.546070 0.079898 0.516942 0.050 Uiso 1 1 calc R U . . .
C32 C 0.5933(4) -0.0224(3) 0.5088(3) 0.0433(11) Uani 1 1 d . . . . .
H32A H 0.578471 -0.074393 0.536254 0.052 Uiso 1 1 calc R U . . .
H32B H 0.660419 -0.010201 0.500828 0.052 Uiso 1 1 calc R U . . .
C33 C 0.5768(4) -0.0124(3) 0.4403(3) 0.0444(11) Uani 1 1 d . . . . .
H33A H 0.615431 -0.046607 0.416734 0.053 Uiso 1 1 calc R U . . .
H33B H 0.596169 0.038611 0.411350 0.053 Uiso 1 1 calc R U . . .
C34 C 0.5230(4) -0.0417(3) 0.6666(3) 0.0427(11) Uani 1 1 d . . . . .
H34A H 0.527460 -0.085221 0.649151 0.051 Uiso 1 1 calc R U . . .
H34B H 0.456231 -0.038425 0.693027 0.051 Uiso 1 1 calc R U . . .
C35 C 0.5857(5) -0.0501(3) 0.7119(3) 0.0455(12) Uani 1 1 d . . . . .
C36 C 0.6819(5) -0.0652(3) 0.6870(3) 0.0501(13) Uani 1 1 d . . . . .
H36 H 0.706551 -0.071725 0.643219 0.060 Uiso 1 1 calc R U . . .
C37 C 0.7416(5) -0.0707(4) 0.7262(3) 0.0560(15) Uani 1 1 d . . . . .
C38 C 0.8461(6) -0.0883(6) 0.7014(4) 0.073(2) Uani 1 1 d . . . . .
C39 C 0.7044(5) -0.0596(4) 0.7931(3) 0.0548(14) Uani 1 1 d . . . . .
H39 H 0.743418 -0.063255 0.820422 0.066 Uiso 1 1 calc R U . . .
C40 C 0.6068(5) -0.0430(3) 0.8166(3) 0.0494(13) Uani 1 1 d . . . . .
C41 C 0.5683(5) -0.0274(3) 0.8853(3) 0.0458(12) Uani 1 1 d . . . . .
C42 C 0.5492(5) -0.0383(3) 0.7762(3) 0.0433(11) Uani 1 1 d . . . . .
H42 H 0.485029 -0.027019 0.792376 0.052 Uiso 1 1 calc R U . . .
C43 C 1.1525(8) -0.0493(7) 0.6325(7) 0.097(3) Uani 1 1 d . . . . .
H43A H 1.203525 -0.069878 0.602537 0.145 Uiso 1 1 calc R U . . .
H43B H 1.128754 -0.085625 0.676783 0.145 Uiso 1 1 calc R U . . .
H43C H 1.176490 -0.004595 0.637552 0.145 Uiso 1 1 calc R U . . .
C44 C 1.1047(8) 0.0250(5) 0.5335(7) 0.101(3) Uani 1 1 d . . . . .
H44A H 1.049531 0.045847 0.521593 0.151 Uiso 1 1 calc R U . . .
H44B H 1.141283 0.000386 0.500056 0.151 Uiso 1 1 calc R U . . .
H44C H 1.144240 0.064627 0.534038 0.151 Uiso 1 1 calc R U . . .
O3A O 0.9075(16) 0.2595(12) 0.8541(13) 0.115(6) Uani 0.4 1 d D U P B 1
O4A O 0.873(3) 0.3795(15) 0.8811(19) 0.165(10) Uani 0.4 1 d D U P B 1
O3B O 0.9099(14) 0.2632(12) 0.9015(11) 0.146(6) Uani 0.6 1 d D U P B 2
O4B O 0.8894(13) 0.3810(7) 0.8358(9) 0.134(5) Uani 0.6 1 d D U P B 2
O19 O 0.9962(6) 0.2175(4) 0.2870(5) 0.0498(18) Uani 0.5 1 d . . P A 1
H19A H 1.050198 0.216662 0.246655 0.075 Uiso 0.5 1 calc R U P A 1
H19B H 0.935105 0.222814 0.278163 0.075 Uiso 0.5 1 calc R U P A 1
O22 O 0.7410(8) -0.2003(6) 0.5794(9) 0.105(5) Uani 0.5 1 d . . P . .
O23 O 0.9966(15) -0.2180(10) 0.4531(7) 0.117(6) Uani 0.5 1 d . . P . .
C45 C 0.945(2) 0.4395(12) 0.3395(14) 0.113(8) Uani 0.5 1 d . . P A 1
H45A H 0.902841 0.472054 0.319237 0.169 Uiso 0.5 1 calc R U P A 1
H45B H 0.997458 0.468874 0.338658 0.169 Uiso 0.5 1 calc R U P A 1
H45C H 0.909246 0.413100 0.386178 0.169 Uiso 0.5 1 calc R U P A 1
C46 C 1.034(2) 0.4126(16) 0.2266(13) 0.114(8) Uani 0.5 1 d . . P A 1
H46A H 1.051097 0.369893 0.208952 0.171 Uiso 0.5 1 calc R U P A 1
H46B H 1.091552 0.441130 0.219203 0.171 Uiso 0.5 1 calc R U P A 1
H46C H 0.994215 0.443662 0.203352 0.171 Uiso 0.5 1 calc R U P A 1
H3B H 0.9678(16) 0.273(5) 0.882(8) 0.137 Uiso 0.6 1 d D U P C 2
H4A H 0.932(3) 0.380(3) 0.868(5) 0.137 Uiso 0.4 1 d D U P D 1
O18 O 0.976(3) 0.3852(19) 0.310(2) 0.132(8) Uani 0.5 1 d . U P A 2
H18A H 0.945953 0.420030 0.326499 0.199 Uiso 0.5 1 d R U P A 2
H18B H 0.982953 0.400339 0.267089 0.199 Uiso 0.5 1 d R 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 O7 1.935(4) 2_666 ?
Cu1 O8 1.955(4) . ?
Cu1 O9 1.954(4) 2_666 ?
Cu1 O10 1.968(4) . ?
Cu1 O17 2.137(5) . ?
Cu2 Cu2 2.635(2) 2_657 ?
Cu2 O1 1.972(5) . ?
Cu2 O2 1.950(5) 2_657 ?
Cu2 O15 1.962(4) 2_657 ?
Cu2 O16 1.970(4) . ?
Cu2 O21 2.149(7) . ?
Cu3 O12 1.960(5) 2_756 ?
Cu3 O13 1.959(5) . ?
Cu3 O20 1.913(5) . ?
Cu3 N3 2.015(7) . ?
Cu4 O5 1.965(5) 2_766 ?
Cu4 O11 1.955(5) . ?
Cu4 N4 2.009(17) . ?
Cu4 O20 1.926(6) 2_756 ?
Cu4 O19 2.452(8) . ?
Cu4 O18 1.94(4) . ?
O1 C1 1.242(10) . ?
O2 C1 1.251(10) . ?
O5 C17 1.317(10) . ?
O6 C17 1.205(10) . ?
O7 C20 1.273(8) . ?
O8 C20 1.239(8) . ?
O9 C22 1.265(8) . ?
O10 C22 1.240(8) . ?
O11 C26 1.247(9) . ?
O12 C26 1.255(8) . ?
O13 C38 1.230(9) . ?
O14 C38 1.213(10) . ?
O15 C41 1.247(8) . ?
O16 C41 1.249(8) . ?
O17 H17A 0.8832 . ?
O17 H17B 0.8866 . ?
N4 H4 0.9800 . ?
N4 C45 1.43(4) . ?
N4 C46 1.48(4) . ?
O20 H20A 0.9700 . ?
O20 H20B 0.9700 . ?
O21 H21A 1.0166 . ?
O21 H21B 1.0157 . ?
N1 C9 1.469(8) . ?
N1 C10 1.476(8) . ?
N1 C13 1.487(10) . ?
N2 C30 1.467(6) . ?
N2 C31 1.477(7) . ?
N2 C34 1.464(7) . ?
N3 H3 0.9800 . ?
N3 C43 1.496(13) . ?
N3 C44 1.485(13) . ?
C1 C2 1.516(9) . ?
C2 C3 1.372(14) . ?
C2 C8 1.387(12) . ?
C3 H3A 0.9300 . ?
C3 C4 1.431(13) . ?
C4 C5 1.54(2) . ?
C4 C6 1.338(18) . ?
C5 O3A 1.314(17) . ?
C5 O4A 1.289(18) . ?
C5 O3B 1.314(16) . ?
C5 O4B 1.2801(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.445(16) . ?
C7 C8 1.406(10) . ?
C7 C9 1.489(14) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10 0.9800 . ?
C10 C11 1.544(9) . ?
C10 C12 1.542(14) 2_667 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.520(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.496(10) . ?
C14 C15 1.390(11) . ?
C14 C21 1.399(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(10) . ?
C16 C17 1.479(11) . ?
C16 C18 1.399(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.400(9) . ?
C19 C20 1.486(8) . ?
C19 C21 1.408(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.504(7) . ?
C23 C24 1.388(9) . ?
C23 C29 1.393(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.417(8) . ?
C25 C26 1.482(10) . ?
C25 C27 1.372(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(9) . ?
C28 C29 1.386(7) . ?
C28 C30 1.511(8) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31 0.9800 . ?
C31 C32 1.517(7) . ?
C31 C33 1.529(9) 2_656 ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.522(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.515(8) . ?
C35 C36 1.386(9) . ?
C35 C42 1.383(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.378(10) . ?
C37 C38 1.507(10) . ?
C37 C39 1.429(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.408(10) . ?
C40 C41 1.501(7) . ?
C40 C42 1.375(9) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O4A H4A 0.820(4) . ?
O3B H3B 0.820(4) . ?
O19 H19A 0.9700 . ?
O19 H19B 0.9700 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
O18 H18A 0.8593 . ?
O18 H18B 0.8590 . ?

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
O7 Cu1 O8 167.48(19) 2_666 . ?
O7 Cu1 O9 90.2(2) 2_666 2_666 ?
O7 Cu1 O10 88.6(2) 2_666 . ?
O7 Cu1 O17 97.1(2) 2_666 . ?
O8 Cu1 O10 89.7(2) . . ?
O8 Cu1 O17 95.4(2) . . ?
O9 Cu1 O8 88.9(2) 2_666 . ?
O9 Cu1 O10 167.9(2) 2_666 . ?
O9 Cu1 O17 96.4(2) 2_666 . ?
O10 Cu1 O17 95.7(2) . . ?
O1 Cu2 Cu2 82.92(19) . 2_657 ?
O1 Cu2 O21 95.9(3) . . ?
O2 Cu2 Cu2 85.4(2) 2_657 2_657 ?
O2 Cu2 O1 168.3(3) 2_657 . ?
O2 Cu2 O15 89.5(2) 2_657 2_657 ?
O2 Cu2 O16 88.3(2) 2_657 . ?
O2 Cu2 O21 95.7(3) 2_657 . ?
O15 Cu2 Cu2 85.03(16) 2_657 2_657 ?
O15 Cu2 O1 89.2(2) 2_657 . ?
O15 Cu2 O16 167.9(2) 2_657 . ?
O15 Cu2 O21 97.1(2) 2_657 . ?
O16 Cu2 Cu2 82.98(15) . 2_657 ?
O16 Cu2 O1 90.5(2) . . ?
O16 Cu2 O21 94.9(2) . . ?
O21 Cu2 Cu2 177.55(19) . 2_657 ?
O12 Cu3 N3 88.4(3) 2_756 . ?
O13 Cu3 O12 169.2(3) . 2_756 ?
O13 Cu3 N3 92.1(3) . . ?
O20 Cu3 O12 89.9(2) . 2_756 ?
O20 Cu3 O13 88.6(2) . . ?
O20 Cu3 N3 174.5(3) . . ?
O5 Cu4 N4 90.0(7) 2_766 . ?
O5 Cu4 O19 106.5(3) 2_766 . ?
O11 Cu4 O5 164.3(3) . 2_766 ?
O11 Cu4 N4 87.9(8) . . ?
O11 Cu4 O19 89.1(3) . . ?
N4 Cu4 O19 92.0(10) . . ?
O20 Cu4 O5 92.0(2) 2_756 2_766 ?
O20 Cu4 O11 90.3(2) 2_756 . ?
O20 Cu4 N4 177.9(8) 2_756 . ?
O20 Cu4 O19 86.9(2) 2_756 . ?
O20 Cu4 O18 174.5(13) 2_756 . ?
O18 Cu4 O11 84.7(12) . . ?
C1 O1 Cu2 123.1(5) . . ?
C1 O2 Cu2 121.0(5) . 2_657 ?
C17 O5 Cu4 105.8(5) . 2_766 ?
C20 O7 Cu1 122.8(4) . 2_666 ?
C20 O8 Cu1 124.4(4) . . ?
C22 O9 Cu1 123.6(4) . 2_666 ?
C22 O10 Cu1 121.3(4) . . ?
C26 O11 Cu4 132.0(4) . . ?
C26 O12 Cu3 125.3(5) . 2_756 ?
C38 O13 Cu3 121.8(5) . . ?
C41 O15 Cu2 122.0(4) . 2_657 ?
C41 O16 Cu2 123.9(4) . . ?
Cu1 O17 H17A 128.0 . . ?
Cu1 O17 H17B 127.8 . . ?
H17A O17 H17B 104.2 . . ?
Cu4 N4 H4 100.2 . . ?
C45 N4 Cu4 112(2) . . ?
C45 N4 H4 100.2 . . ?
C45 N4 C46 120.5(18) . . ?
C46 N4 Cu4 118.2(19) . . ?
C46 N4 H4 100.2 . . ?
Cu3 O20 Cu4 106.3(3) . 2_756 ?
Cu3 O20 H20A 110.5 . . ?
Cu3 O20 H20B 110.5 . . ?
Cu4 O20 H20A 110.5 2_756 . ?
Cu4 O20 H20B 110.5 2_756 . ?
H20A O20 H20B 108.7 . . ?
Cu2 O21 H21A 128.9 . . ?
Cu2 O21 H21B 128.6 . . ?
H21A O21 H21B 102.5 . . ?
C9 N1 C10 111.6(5) . . ?
C9 N1 C13 110.3(6) . . ?
C10 N1 C13 113.6(6) . . ?
C30 N2 C31 112.7(4) . . ?
C34 N2 C30 111.2(4) . . ?
C34 N2 C31 115.7(4) . . ?
Cu3 N3 H3 106.7 . . ?
C43 N3 Cu3 113.7(6) . . ?
C43 N3 H3 106.7 . . ?
C44 N3 Cu3 110.3(6) . . ?
C44 N3 H3 106.7 . . ?
C44 N3 C43 112.3(8) . . ?
O1 C1 O2 127.5(6) . . ?
O1 C1 C2 115.8(7) . . ?
O2 C1 C2 116.7(8) . . ?
C3 C2 C1 120.4(8) . . ?
C3 C2 C8 120.7(7) . . ?
C8 C2 C1 118.9(8) . . ?
C2 C3 H3A 120.1 . . ?
C2 C3 C4 119.8(10) . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C5 116.8(11) . . ?
C6 C4 C3 119.4(12) . . ?
C6 C4 C5 123.8(10) . . ?
O3A C5 C4 109.8(16) . . ?
O4A C5 C4 110(2) . . ?
O4A C5 O3A 140(2) . . ?
O3B C5 C4 124.0(13) . . ?
O4B C5 C4 110.2(15) . . ?
O4B C5 O3B 125.8(18) . . ?
C4 C6 H6 118.8 . . ?
C4 C6 C7 122.4(9) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C9 123.6(7) . . ?
C8 C7 C6 116.5(9) . . ?
C8 C7 C9 119.9(9) . . ?
C2 C8 C7 121.2(9) . . ?
C2 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
N1 C9 C7 112.7(7) . . ?
N1 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
C7 C9 H9A 109.1 . . ?
C7 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N1 C10 H10 106.9 . . ?
N1 C10 C11 109.4(5) . . ?
N1 C10 C12 115.0(7) . 2_667 ?
C11 C10 H10 106.9 . . ?
C12 C10 H10 106.9 2_667 . ?
C12 C10 C11 111.4(6) 2_667 . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 C10 109.3(6) . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C10 C12 H12A 109.3 2_667 . ?
C10 C12 H12B 109.3 2_667 . ?
C11 C12 C10 111.4(7) . 2_667 ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N1 C13 H13A 110.4 . . ?
N1 C13 H13B 110.4 . . ?
N1 C13 C14 106.5(6) . . ?
H13A C13 H13B 108.6 . . ?
C14 C13 H13A 110.4 . . ?
C14 C13 H13B 110.4 . . ?
C15 C14 C13 121.3(6) . . ?
C15 C14 C21 117.5(6) . . ?
C21 C14 C13 121.1(7) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 C14 123.3(6) . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C17 123.0(6) . . ?
C15 C16 C18 118.6(6) . . ?
C18 C16 C17 118.5(6) . . ?
O5 C17 C16 113.6(6) . . ?
O6 C17 O5 124.2(7) . . ?
O6 C17 C16 122.1(7) . . ?
C16 C18 H18 119.9 . . ?
C16 C18 C19 120.3(6) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 120.7(6) . . ?
C18 C19 C21 119.4(6) . . ?
C21 C19 C20 119.9(6) . . ?
O7 C20 C19 117.5(6) . . ?
O8 C20 O7 125.3(5) . . ?
O8 C20 C19 117.2(5) . . ?
C14 C21 C19 120.9(6) . . ?
C14 C21 H21 119.5 . . ?
C19 C21 H21 119.5 . . ?
O9 C22 C23 116.0(5) . . ?
O10 C22 O9 127.1(5) . . ?
O10 C22 C23 116.8(5) . . ?
C24 C23 C22 119.3(5) . . ?
C24 C23 C29 120.6(5) . . ?
C29 C23 C22 120.1(5) . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.0(6) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 117.7(6) . . ?
C27 C25 C24 119.3(6) . . ?
C27 C25 C26 123.0(5) . . ?
O11 C26 O12 126.6(6) . . ?
O11 C26 C25 117.2(5) . . ?
O12 C26 C25 116.2(6) . . ?
C25 C27 H27 119.2 . . ?
C25 C27 C28 121.7(5) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C29 119.4(5) . . ?
C27 C28 C30 121.2(5) . . ?
C29 C28 C30 119.4(5) . . ?
C23 C29 H29 120.0 . . ?
C28 C29 C23 120.0(5) . . ?
C28 C29 H29 120.0 . . ?
N2 C30 C28 111.5(4) . . ?
N2 C30 H30A 109.3 . . ?
N2 C30 H30B 109.3 . . ?
C28 C30 H30A 109.3 . . ?
C28 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
N2 C31 H31 106.4 . . ?
N2 C31 C32 110.0(4) . . ?
N2 C31 C33 115.6(4) . 2_656 ?
C32 C31 H31 106.4 . . ?
C32 C31 C33 111.5(5) . 2_656 ?
C33 C31 H31 106.4 2_656 . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C31 C32 C33 110.1(5) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
C31 C33 H33A 109.7 2_656 . ?
C31 C33 H33B 109.7 2_656 . ?
C32 C33 C31 109.6(5) . 2_656 ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
N2 C34 H34A 109.9 . . ?
N2 C34 H34B 109.9 . . ?
N2 C34 C35 109.0(5) . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
C36 C35 C34 119.6(5) . . ?
C42 C35 C34 120.4(6) . . ?
C42 C35 C36 119.8(6) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(5) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C38 122.6(6) . . ?
C36 C37 C39 119.6(6) . . ?
C39 C37 C38 117.8(6) . . ?
O13 C38 C37 114.6(7) . . ?
O14 C38 O13 124.0(7) . . ?
O14 C38 C37 121.3(7) . . ?
C37 C39 H39 121.0 . . ?
C40 C39 C37 118.1(6) . . ?
C40 C39 H39 121.0 . . ?
C39 C40 C41 118.5(6) . . ?
C42 C40 C39 120.7(5) . . ?
C42 C40 C41 120.7(6) . . ?
O15 C41 O16 126.0(5) . . ?
O15 C41 C40 117.6(6) . . ?
O16 C41 C40 116.4(5) . . ?
C35 C42 H42 119.7 . . ?
C40 C42 C35 120.7(6) . . ?
C40 C42 H42 119.7 . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
N3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C44 H44A 109.5 . . ?
N3 C44 H44B 109.5 . . ?
N3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C5 O4A H4A 98(3) . . ?
C5 O3B H3B 112(3) . . ?
Cu3 O19 Cu3 118.22(19) 2_756 2_576 ?
Cu3 O19 H19A 124.1 2_576 . ?
Cu3 O19 H19A 115.9 2_756 . ?
Cu3 O19 H19B 115.9 2_756 . ?
Cu3 O19 H19B 51.6 2_576 . ?
Cu4 O19 Cu3 67.33(18) . 2_576 ?
Cu4 O19 Cu3 75.3(2) . 2_756 ?
Cu4 O19 H19A 115.9 . . ?
Cu4 O19 H19B 115.9 . . ?
H19A O19 H19B 112.9 . . ?
N4 C45 H45A 109.5 . . ?
N4 C45 H45B 109.5 . . ?
N4 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 H46A 109.5 . . ?
N4 C46 H46B 109.5 . . ?
N4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cu4 O18 H18A 129.0 . . ?
Cu4 O18 H18B 126.7 . . ?
H18A O18 H18B 104.3 . . ?

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
_geom_hbond_publ_flag
O20 H20A O23 0.97 1.86 2.825(14) 169.9 . yes

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 O7 C20 O8 1.8(9) 2_666 . . . ?
Cu1 O7 C20 C19 -179.0(4) 2_666 . . . ?
Cu1 O8 C20 O7 -2.7(9) . . . . ?
Cu1 O8 C20 C19 178.1(4) . . . . ?
Cu1 O9 C22 O10 -1.7(9) 2_666 . . . ?
Cu1 O9 C22 C23 176.2(4) 2_666 . . . ?
Cu1 O10 C22 O9 1.6(9) . . . . ?
Cu1 O10 C22 C23 -176.4(4) . . . . ?
Cu2 O1 C1 O2 1.5(10) . . . . ?
Cu2 O1 C1 C2 -177.5(4) . . . . ?
Cu2 O2 C1 O1 -1.9(10) 2_657 . . . ?
Cu2 O2 C1 C2 177.1(4) 2_657 . . . ?
Cu2 O15 C41 O16 0.9(9) 2_657 . . . ?
Cu2 O15 C41 C40 -179.2(4) 2_657 . . . ?
Cu2 O16 C41 O15 0.8(9) . . . . ?
Cu2 O16 C41 C40 -179.0(4) . . . . ?
Cu3 O12 C26 O11 -7.7(14) 2_756 . . . ?
Cu3 O12 C26 C25 175.4(5) 2_756 . . . ?
Cu3 O13 C38 O14 6.2(14) . . . . ?
Cu3 O13 C38 C37 -170.5(5) . . . . ?
Cu4 O5 C17 O6 0.5(10) 2_766 . . . ?
Cu4 O5 C17 C16 179.8(5) 2_766 . . . ?
Cu4 O11 C26 O12 -5.2(15) . . . . ?
Cu4 O11 C26 C25 171.7(6) . . . . ?
O1 C1 C2 C3 -173.9(8) . . . . ?
O1 C1 C2 C8 6.7(9) . . . . ?
O2 C1 C2 C3 7.0(10) . . . . ?
O2 C1 C2 C8 -172.5(6) . . . . ?
O9 C22 C23 C24 3.6(8) . . . . ?
O9 C22 C23 C29 -173.4(5) . . . . ?
O10 C22 C23 C24 -178.2(6) . . . . ?
O10 C22 C23 C29 4.8(8) . . . . ?
N1 C10 C11 C12 -175.3(8) . . . . ?
N1 C13 C14 C15 -68.4(8) . . . . ?
N1 C13 C14 C21 108.8(8) . . . . ?
N2 C31 C32 C33 -172.3(4) . . . . ?
N2 C34 C35 C36 -67.5(6) . . . . ?
N2 C34 C35 C42 108.5(6) . . . . ?
C1 C2 C3 C4 177.8(10) . . . . ?
C1 C2 C8 C7 -178.8(6) . . . . ?
C2 C3 C4 C5 -177.7(13) . . . . ?
C2 C3 C4 C6 3(2) . . . . ?
C3 C2 C8 C7 1.8(11) . . . . ?
C3 C4 C5 O3A 39(2) . . . . ?
C3 C4 C5 O4A -148(2) . . . . ?
C3 C4 C5 O3B -12(3) . . . . ?
C3 C4 C5 O4B 167.4(17) . . . . ?
C3 C4 C6 C7 -2(2) . . . . ?
C4 C6 C7 C8 0.9(14) . . . . ?
C4 C6 C7 C9 179.3(10) . . . . ?
C5 C4 C6 C7 178.7(13) . . . . ?
C6 C4 C5 O3A -141.7(18) . . . . ?
C6 C4 C5 O4A 31(3) . . . . ?
C6 C4 C5 O3B 168(2) . . . . ?
C6 C4 C5 O4B -13(3) . . . . ?
C6 C7 C8 C2 -0.7(10) . . . . ?
C6 C7 C9 N1 -30.5(10) . . . . ?
C8 C2 C3 C4 -2.8(15) . . . . ?
C8 C7 C9 N1 147.8(7) . . . . ?
C9 N1 C10 C11 157.7(8) . . . . ?
C9 N1 C10 C12 -76.0(9) . . . 2_667 ?
C9 N1 C13 C14 -78.3(8) . . . . ?
C9 C7 C8 C2 -179.2(6) . . . . ?
C10 N1 C9 C7 -70.8(10) . . . . ?
C10 N1 C13 C14 155.6(6) . . . . ?
C10 C11 C12 C10 -56.5(10) . . . 2_667 ?
C12 C10 C11 C12 56.4(10) 2_667 . . . ?
C13 N1 C9 C7 161.9(6) . . . . ?
C13 N1 C10 C11 -76.8(9) . . . . ?
C13 N1 C10 C12 49.4(8) . . . 2_667 ?
C13 C14 C15 C16 178.1(6) . . . . ?
C13 C14 C21 C19 -178.1(6) . . . . ?
C14 C15 C16 C17 179.8(7) . . . . ?
C14 C15 C16 C18 0.3(10) . . . . ?
C15 C14 C21 C19 -0.8(10) . . . . ?
C15 C16 C17 O5 -15.6(11) . . . . ?
C15 C16 C17 O6 163.8(8) . . . . ?
C15 C16 C18 C19 -1.5(9) . . . . ?
C16 C18 C19 C20 -177.7(6) . . . . ?
C16 C18 C19 C21 1.5(9) . . . . ?
C17 C16 C18 C19 179.0(6) . . . . ?
C18 C16 C17 O5 163.9(7) . . . . ?
C18 C16 C17 O6 -16.8(11) . . . . ?
C18 C19 C20 O7 -3.3(8) . . . . ?
C18 C19 C20 O8 175.9(5) . . . . ?
C18 C19 C21 C14 -0.3(9) . . . . ?
C20 C19 C21 C14 178.9(6) . . . . ?
C21 C14 C15 C16 0.8(11) . . . . ?
C21 C19 C20 O7 177.5(6) . . . . ?
C21 C19 C20 O8 -3.3(8) . . . . ?
C22 C23 C24 C25 -177.9(6) . . . . ?
C22 C23 C29 C28 178.5(5) . . . . ?
C23 C24 C25 C26 177.7(6) . . . . ?
C23 C24 C25 C27 0.0(10) . . . . ?
C24 C23 C29 C28 1.6(9) . . . . ?
C24 C25 C26 O11 5.7(11) . . . . ?
C24 C25 C26 O12 -177.1(7) . . . . ?
C24 C25 C27 C28 0.4(10) . . . . ?
C25 C27 C28 C29 0.3(9) . . . . ?
C25 C27 C28 C30 -179.9(6) . . . . ?
C26 C25 C27 C28 -177.2(7) . . . . ?
C27 C25 C26 O11 -176.7(7) . . . . ?
C27 C25 C26 O12 0.5(12) . . . . ?
C27 C28 C29 C23 -1.2(8) . . . . ?
C27 C28 C30 N2 -30.0(7) . . . . ?
C29 C23 C24 C25 -1.0(9) . . . . ?
C29 C28 C30 N2 149.9(5) . . . . ?
C30 N2 C31 C32 155.8(5) . . . . ?
C30 N2 C31 C33 -76.8(6) . . . 2_656 ?
C30 N2 C34 C35 -72.6(6) . . . . ?
C30 C28 C29 C23 178.9(5) . . . . ?
C31 N2 C30 C28 -69.3(6) . . . . ?
C31 N2 C34 C35 157.2(4) . . . . ?
C31 C32 C33 C31 -57.0(6) . . . 2_656 ?
C33 C31 C32 C33 58.1(7) 2_656 . . . ?
C34 N2 C30 C28 159.0(5) . . . . ?
C34 N2 C31 C32 -74.7(6) . . . . ?
C34 N2 C31 C33 52.7(6) . . . 2_656 ?
C34 C35 C36 C37 177.8(6) . . . . ?
C34 C35 C42 C40 -177.5(5) . . . . ?
C35 C36 C37 C38 178.9(7) . . . . ?
C35 C36 C37 C39 -0.9(10) . . . . ?
C36 C35 C42 C40 -1.5(8) . . . . ?
C36 C37 C38 O13 11.0(12) . . . . ?
C36 C37 C38 O14 -165.9(9) . . . . ?
C36 C37 C39 C40 -0.2(10) . . . . ?
C37 C39 C40 C41 -176.9(6) . . . . ?
C37 C39 C40 C42 0.5(9) . . . . ?
C38 C37 C39 C40 179.9(7) . . . . ?
C39 C37 C38 O13 -169.2(7) . . . . ?
C39 C37 C38 O14 14.0(13) . . . . ?
C39 C40 C41 O15 -9.4(8) . . . . ?
C39 C40 C41 O16 170.5(6) . . . . ?
C39 C40 C42 C35 0.4(9) . . . . ?
C41 C40 C42 C35 177.7(5) . . . . ?
C42 C35 C36 C37 1.8(9) . . . . ?
C42 C40 C41 O15 173.2(6) . . . . ?
C42 C40 C41 O16 -6.9(8) . . . . ?

_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_L4hydrate
_database_code_depnum_ccdc_archive 'CCDC 2151372'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H46 Cl2 N2 O19'
_chemical_formula_weight         953.71

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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0300(14)
_cell_length_b                   10.433(2)
_cell_length_c                   16.113(3)
_cell_angle_alpha                103.76(3)
_cell_angle_beta                 97.80(3)
_cell_angle_gamma                107.12(3)
_cell_volume                     1069.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3696
_cell_measurement_theta_max      31.801
_cell_measurement_theta_min      1.334

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             498
_exptl_transmission_factor_max   0.4342
_exptl_transmission_factor_min   0.4007
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.236
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18503
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.334
_diffrn_reflns_theta_max         31.801
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.671
_diffrn_measured_fraction_theta_full 0.893
_diffrn_reflns_Laue_measured_fraction_max 0.671
_diffrn_reflns_Laue_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.671
_diffrn_reflns_point_group_measured_fraction_full 0.893
_reflns_number_total             4898
_reflns_number_gt                3696
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0785P)²+0.6140P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4898
_refine_ls_number_parameters     341
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1436
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.31438(7) -0.20531(6) 0.76945(4) 0.01545(14) Uani 1 1 d . . . . .
O9 O 0.9754(5) 0.7153(4) 0.28975(19) 0.0466(12) Uani 0.5 1 d D . P . .
H9C H 1.043(2) 0.7727(10) 0.3384(3) 0.070 Uiso 0.5 1 d D U P . .
H9D H 0.8755(6) 0.7298(6) 0.2637(5) 0.070 Uiso 0.5 1 d D U P . .
O8 O 0.3299(3) 0.6202(3) 0.48507(14) 0.0396(5) Uani 1 1 d . . . . .
H8 H 0.228780 0.569785 0.444042 0.059 Uiso 1 1 calc R U . . .
O6 O 1.2474(3) 0.8966(2) 0.44976(13) 0.0314(5) Uani 1 1 d . . . . .
O5 O 1.3960(3) 1.0041(3) 0.59176(13) 0.0343(5) Uani 1 1 d . . . . .
H5 H 1.499697 1.028468 0.571005 0.051 Uiso 1 1 calc R U . . .
O4 O 1.3859(2) 0.59786(19) 0.94617(12) 0.0222(4) Uani 1 1 d . . . . .
H4 H 1.496058 0.596311 0.972862 0.033 Uiso 1 1 calc R U . . .
O3 O 1.2622(2) 0.38699(19) 0.96878(11) 0.0194(4) Uani 1 1 d . . . . .
O2 O 0.5607(3) 0.0993(2) 0.83113(14) 0.0274(4) Uani 1 1 d . . . . .
H2 H 0.459457 0.024927 0.815257 0.041 Uiso 1 1 calc R U . . .
O1 O 0.3229(2) 0.19370(19) 0.79808(12) 0.0220(4) Uani 1 1 d . . . . .
N1 N 0.9159(3) 0.82461(19) 0.81942(11) 0.0101(3) Uani 1 1 d D . . . .
C5 C 1.2383(3) 0.4824(3) 0.93943(15) 0.0163(4) Uani 1 1 d . . . . .
C4 C 1.0330(3) 0.4706(3) 0.89364(15) 0.0163(4) Uani 1 1 d . . . . .
C6 C 1.0033(3) 0.5813(3) 0.86514(14) 0.0148(4) Uani 1 1 d . . . . .
H6 H 1.116145 0.663483 0.872806 0.018 Uiso 1 1 calc R U . . .
C7 C 0.8072(3) 0.5709(2) 0.82524(14) 0.0131(4) Uani 1 1 d . . . . .
C8 C 0.6442(3) 0.4483(2) 0.81365(14) 0.0149(4) Uani 1 1 d . . . . .
H8A H 0.510138 0.441091 0.788066 0.018 Uiso 1 1 calc R U . . .
C2 C 0.6762(3) 0.3365(3) 0.83916(15) 0.0170(5) Uani 1 1 d . . . . .
C3 C 0.8711(3) 0.3478(3) 0.87988(15) 0.0180(5) Uani 1 1 d . . . . .
H3 H 0.892735 0.272099 0.898061 0.022 Uiso 1 1 calc R U . . .
C1 C 0.5006(3) 0.2049(3) 0.82071(15) 0.0180(5) Uani 1 1 d . . . . .
C9 C 0.7586(3) 0.6799(2) 0.78774(14) 0.0145(4) Uani 1 1 d . . . . .
H9A H 0.737039 0.646219 0.723195 0.017 Uiso 1 1 calc R U . . .
H9B H 0.628134 0.686922 0.801198 0.017 Uiso 1 1 calc R U . . .
C10 C 0.9577(3) 0.8896(2) 0.91867(12) 0.0100(4) Uani 1 1 d . . . . .
H10 H 0.966907 0.814670 0.946282 0.012 Uiso 1 1 calc R U . . .
C11 C 1.1641(3) 1.0077(2) 0.95149(13) 0.0134(4) Uani 1 1 d . . . . .
H11A H 1.160627 1.085318 0.926606 0.016 Uiso 1 1 calc R U . . .
H11B H 1.271956 0.972689 0.931959 0.016 Uiso 1 1 calc R U . . .
C12 C 0.7868(3) 0.9381(2) 0.94788(13) 0.0126(4) Uani 1 1 d . . . . .
H12A H 0.655640 0.859009 0.926710 0.015 Uiso 1 1 calc R U . . .
H12B H 0.773815 1.013786 0.922770 0.015 Uiso 1 1 calc R U . . .
C13 C 0.8558(3) 0.9173(2) 0.76776(13) 0.0119(4) Uani 1 1 d . . . . .
H13A H 0.717453 0.917708 0.773267 0.014 Uiso 1 1 calc R U . . .
H13B H 0.951776 1.014717 0.793439 0.014 Uiso 1 1 calc R U . . .
C14 C 0.8574(3) 0.8682(2) 0.67173(13) 0.0130(4) Uani 1 1 d . . . . .
C21 C 0.6802(3) 0.7799(3) 0.61012(14) 0.0159(4) Uani 1 1 d . . . . .
H21 H 0.555285 0.750657 0.628152 0.019 Uiso 1 1 calc R U . . .
C15 C 1.0380(3) 0.9162(3) 0.64383(15) 0.0167(4) Uani 1 1 d . . . . .
H15 H 1.157969 0.979554 0.685240 0.020 Uiso 1 1 calc R U . . .
C16 C 1.0438(4) 0.8718(3) 0.55576(15) 0.0204(5) Uani 1 1 d . . . . .
C18 C 0.8689(4) 0.7797(3) 0.49473(16) 0.0233(5) Uani 1 1 d . . . . .
H18 H 0.873437 0.747709 0.434925 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6855(4) 0.7340(3) 0.52171(15) 0.0212(5) Uani 1 1 d . . . . .
C20 C 0.4991(5) 0.6364(3) 0.45525(17) 0.0308(6) Uani 1 1 d . . . . .
C17 C 1.2417(4) 0.9269(3) 0.52939(16) 0.0238(5) Uani 1 1 d . . . . .
O10A O 0.0056(5) 0.4976(3) 0.3600(3) 0.0472(14) Uani 0.5 1 d D . P A 1
H10A H -0.1093(7) 0.4345(7) 0.347(3) 0.071 Uiso 0.5 1 d D U P B 1
H10B H 0.003(2) 0.5618(4) 0.3371(3) 0.071 Uiso 0.5 1 d D U P C 1
O10B O -0.0510(6) 0.4737(4) 0.3910(2) 0.066(2) Uani 0.5 1 d D . P D 2
H1 H 1.028(3) 0.816(5) 0.805(3) 0.098 Uiso 1 1 d D U . . .
H10C H -0.082(4) 0.3984(5) 0.3507(4) 0.098 Uiso 0.5 1 d D U P E 2
H10D H -0.1239(7) 0.463(3) 0.4277(3) 0.098 Uiso 0.5 1 d D U P F 2
O7B O 0.5275(17) 0.5676(14) 0.3833(10) 0.039(3) Uani 0.5 1 d . . P G 2
O7A O 0.479(2) 0.5862(17) 0.3806(11) 0.042(3) Uani 0.5 1 d . . P G 1


_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
O9 H9C 0.8400(4) . ?
O9 H9D 0.8400(3) . ?
O8 C20 1.323(4) . ?
O8 H8 0.8400 . ?
O6 C17 1.256(3) . ?
O5 C17 1.281(3) . ?
O5 H5 0.8400 . ?
O4 C5 1.308(3) . ?
O4 H4 0.8400 . ?
O3 C5 1.242(3) . ?
O2 C1 1.328(3) . ?
O2 H2 0.8400 . ?
O1 C1 1.215(3) . ?
N1 C9 1.503(3) . ?
N1 C13 1.528(3) . ?
N1 C10 1.531(3) . ?
N1 H1 0.8800(11) . ?
C5 C4 1.485(3) . ?
C4 C3 1.387(3) . ?
C4 C6 1.398(3) . ?
C6 C7 1.402(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(3) . ?
C7 C9 1.508(3) . ?
C8 C2 1.392(3) . ?
C8 H8A 0.9500 . ?
C2 C3 1.395(3) . ?
C2 C1 1.485(3) . ?
C3 H3 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.523(3) . ?
C10 C11 1.528(3) . ?
C10 H10 1.0000 . ?
C11 C12 1.538(3) 2_777 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.513(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C21 1.393(3) . ?
C14 C15 1.397(3) . ?
C21 C19 1.400(3) . ?
C21 H21 0.9500 . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C16 C18 1.389(4) . ?
C16 C17 1.501(3) . ?
C18 C19 1.403(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.488(4) . ?
C20 O7A 1.163(17) . ?
C20 O7B 1.285(15) . ?
O10A H10A 0.8400(4) . ?
O10A H10B 0.8400(2) . ?
O10B H10C 0.8400(4) . ?
O10B H10D 0.8400(3) . ?

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
H9C O9 H9D 118.2(13) . . ?
C20 O8 H8 109.5 . . ?
C17 O5 H5 109.5 . . ?
C5 O4 H4 109.5 . . ?
C1 O2 H2 109.5 . . ?
C9 N1 C13 109.78(16) . . ?
C9 N1 C10 112.94(16) . . ?
C13 N1 C10 112.87(16) . . ?
C9 N1 H1 106(3) . . ?
C13 N1 H1 105(3) . . ?
C10 N1 H1 110(3) . . ?
O3 C5 O4 124.0(2) . . ?
O3 C5 C4 120.5(2) . . ?
O4 C5 C4 115.5(2) . . ?
C3 C4 C6 120.6(2) . . ?
C3 C4 C5 118.7(2) . . ?
C6 C4 C5 120.7(2) . . ?
C4 C6 C7 120.0(2) . . ?
C4 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 118.9(2) . . ?
C8 C7 C9 116.29(19) . . ?
C6 C7 C9 124.7(2) . . ?
C2 C8 C7 120.7(2) . . ?
C2 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C2 C3 120.2(2) . . ?
C8 C2 C1 118.9(2) . . ?
C3 C2 C1 121.0(2) . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
O1 C1 O2 123.6(2) . . ?
O1 C1 C2 124.6(2) . . ?
O2 C1 C2 111.80(19) . . ?
N1 C9 C7 116.36(17) . . ?
N1 C9 H9A 108.2 . . ?
C7 C9 H9A 108.2 . . ?
N1 C9 H9B 108.2 . . ?
C7 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C12 C10 C11 111.67(17) . . ?
C12 C10 N1 113.01(16) . . ?
C11 C10 N1 110.57(16) . . ?
C12 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
N1 C10 H10 107.1 . . ?
C10 C11 C12 109.84(17) . 2_777 ?
C10 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 2_777 . ?
C10 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 2_777 . ?
H11A C11 H11B 108.2 . . ?
C10 C12 C11 109.12(16) . 2_777 ?
C10 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 2_777 . ?
C10 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 2_777 . ?
H12A C12 H12B 108.3 . . ?
C14 C13 N1 112.62(17) . . ?
C14 C13 H13A 109.1 . . ?
N1 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
N1 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C21 C14 C15 119.4(2) . . ?
C21 C14 C13 121.12(19) . . ?
C15 C14 C13 119.5(2) . . ?
C14 C21 C19 120.2(2) . . ?
C14 C21 H21 119.9 . . ?
C19 C21 H21 119.9 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C18 C16 C15 120.1(2) . . ?
C18 C16 C17 121.6(2) . . ?
C15 C16 C17 118.3(2) . . ?
C16 C18 C19 119.7(2) . . ?
C16 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C21 C19 C18 119.9(2) . . ?
C21 C19 C20 121.1(2) . . ?
C18 C19 C20 119.0(2) . . ?
O7A C20 O8 116.6(7) . . ?
O7B C20 O8 129.4(6) . . ?
O7A C20 C19 129.5(7) . . ?
O7B C20 C19 116.5(6) . . ?
O8 C20 C19 113.3(2) . . ?
O6 C17 O5 124.2(2) . . ?
O6 C17 C16 119.6(3) . . ?
O5 C17 C16 116.2(2) . . ?
H10A O10A H10B 112(2) . . ?
H10C O10B H10D 110.2(19) . . ?

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
O3 C5 C4 C3 -3.7(3) . . . . ?
O4 C5 C4 C3 176.6(2) . . . . ?
O3 C5 C4 C6 176.2(2) . . . . ?
O4 C5 C4 C6 -3.6(3) . . . . ?
C3 C4 C6 C7 2.5(3) . . . . ?
C5 C4 C6 C7 -177.4(2) . . . . ?
C4 C6 C7 C8 -0.8(3) . . . . ?
C4 C6 C7 C9 -176.6(2) . . . . ?
C6 C7 C8 C2 -1.6(3) . . . . ?
C9 C7 C8 C2 174.5(2) . . . . ?
C7 C8 C2 C3 2.5(3) . . . . ?
C7 C8 C2 C1 -176.3(2) . . . . ?
C6 C4 C3 C2 -1.6(4) . . . . ?
C5 C4 C3 C2 178.2(2) . . . . ?
C8 C2 C3 C4 -0.9(4) . . . . ?
C1 C2 C3 C4 177.9(2) . . . . ?
C8 C2 C1 O1 -13.0(4) . . . . ?
C3 C2 C1 O1 168.2(2) . . . . ?
C8 C2 C1 O2 166.5(2) . . . . ?
C3 C2 C1 O2 -12.4(3) . . . . ?
C13 N1 C9 C7 173.45(17) . . . . ?
C10 N1 C9 C7 -59.6(2) . . . . ?
C8 C7 C9 N1 164.57(18) . . . . ?
C6 C7 C9 N1 -19.6(3) . . . . ?
C9 N1 C10 C12 -74.4(2) . . . . ?
C13 N1 C10 C12 50.8(2) . . . . ?
C9 N1 C10 C11 159.56(17) . . . . ?
C13 N1 C10 C11 -75.2(2) . . . . ?
C12 C10 C11 C12 58.8(2) . . . 2_777 ?
N1 C10 C11 C12 -174.45(17) . . . 2_777 ?
C11 C10 C12 C11 -58.4(2) . . . 2_777 ?
N1 C10 C12 C11 176.20(18) . . . 2_777 ?
C9 N1 C13 C14 -65.0(2) . . . . ?
C10 N1 C13 C14 168.07(17) . . . . ?
N1 C13 C14 C21 94.3(2) . . . . ?
N1 C13 C14 C15 -88.0(2) . . . . ?
C15 C14 C21 C19 3.2(3) . . . . ?
C13 C14 C21 C19 -179.1(2) . . . . ?
C21 C14 C15 C16 -2.6(3) . . . . ?
C13 C14 C15 C16 179.6(2) . . . . ?
C14 C15 C16 C18 0.3(3) . . . . ?
C14 C15 C16 C17 179.8(2) . . . . ?
C15 C16 C18 C19 1.5(4) . . . . ?
C17 C16 C18 C19 -178.1(2) . . . . ?
C14 C21 C19 C18 -1.5(3) . . . . ?
C14 C21 C19 C20 178.2(2) . . . . ?
C16 C18 C19 C21 -0.9(4) . . . . ?
C16 C18 C19 C20 179.4(2) . . . . ?
C21 C19 C20 O7A -177.8(9) . . . . ?
C18 C19 C20 O7A 1.9(9) . . . . ?
C21 C19 C20 O7B -159.7(6) . . . . ?
C18 C19 C20 O7B 19.9(7) . . . . ?
C21 C19 C20 O8 11.5(4) . . . . ?
C18 C19 C20 O8 -168.9(2) . . . . ?
C18 C16 C17 O6 4.6(4) . . . . ?
C15 C16 C17 O6 -174.9(2) . . . . ?
C18 C16 C17 O5 -175.7(2) . . . . ?
C15 C16 C17 O5 4.8(3) . . . . ?

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
_geom_hbond_publ_flag
O9 H9D O1 0.8400(3) 2.056(4) 2.882(4) 167.6(6) 2_666 yes
O8 H8 O10A^a 0.84 1.76 2.589(4) 167.7 . yes
O8 H8 O10B^b 0.84 1.89 2.681(4) 156.0 . yes
O4 H4 O3 0.84 1.77 2.602(2) 173.8 2_867 yes
O9 H9C O6 0.8400(4) 2.016(5) 2.845(4) 169.0(17) . yes
O10A^a H10B^a O9 0.8400(2) 1.978(5) 2.815(5) 174.1(16) 1_455 yes
O5 H5 O6 0.84 1.83 2.657(3) 167.7 2_876 yes

_refine_diff_density_max         0.329
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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 2151376'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_audit_creation_date             2021-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C39 H29 Cl0.5 Cu4 N2 O19, 2(C0.5 H0.25 N0.25), O'
_chemical_formula_sum            'C40 H29.50 Cl0.50 Cu4 N2.50 O20'
_chemical_formula_weight         1137.04
_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'
Cl Cl 0.1484 0.1585 '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'

_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           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   20.934(4)
_cell_length_b                   31.398(6)
_cell_length_c                   13.458(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8846(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    66657
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.891
_cell_measurement_theta_min      1.169
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.854
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2286
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.4346
_exptl_transmission_factor_min   0.2339
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            66657
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.891
_diffrn_reflns_theta_min         1.169
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.710877
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5011
_reflns_number_total             5734
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.972
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         5734
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.136
_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)+(0.1324P)²+1.5334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.1868
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
3. Others
 Fixed Sof: H5(0.5) H6(0.25) H1A(0.25) H1B(0.25) H2A(0.5) H2B(0.5) N2(0.0625)
 N3(0.0625) H3C(0.0625) H3D(0.0625) C12(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), N3(H3C,H3D)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5A), C8(H8), C11(H11)
4.c Idealised tetrahedral OH refined as rotating group:
 O5(H5), O6(H6)
;
_atom_sites_solution_hydrogens   geom
_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 0.500000 0.42395(2) 0.500000 0.03604(16) Uani 1 4 d S T P . .
Cu2 Cu 0.500000 0.34029(2) 0.500000 0.03979(17) Uani 1 4 d S T P . .
Cu3 Cu 0.18885(2) 0.26153(2) 0.000000 0.03877(15) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.500000 0.500000 0.0511(4) Uani 1 8 d S T P . .
O1 O 0.43404(11) 0.41788(5) 0.39892(18) 0.0743(7) Uani 1 1 d . . . . .
O2 O 0.43365(8) 0.34704(5) 0.39659(13) 0.0523(4) Uani 1 1 d . . . . .
O3 O 0.21590(8) 0.30350(6) 0.09952(14) 0.0586(4) Uani 1 1 d . . . . .
O4 O 0.31872(8) 0.28335(6) 0.10110(14) 0.0559(4) Uani 1 1 d . . . . .
O5 O 0.09028(13) 0.28050(13) 0.000000 0.0809(9) Uani 1 2 d S T P . .
H5 H 0.083725 0.296754 -0.046579 0.121 Uiso 0.5 1 calc R U P . .
O6 O 0.500000 0.27171(14) 0.500000 0.0905(15) Uani 1 4 d S T P . .
H6 H 0.474862 0.263007 0.457916 0.136 Uiso 0.25 1 calc R U P . .
N1 N 0.26874(13) 0.500000 0.1906(2) 0.0439(6) Uani 1 2 d S T P . .
C1 C 0.2581(2) 0.500000 0.000000 0.0516(10) Uani 1 4 d S T P . .
H1A H 0.230920 0.525031 0.000001 0.062 Uiso 0.5 2 calc R U P . .
H1B H 0.230920 0.474969 0.000001 0.062 Uiso 0.5 2 calc R U P . .
C2 C 0.30060(16) 0.500000 0.0935(2) 0.0463(7) Uani 1 2 d S T P . .
H2A H 0.328029 0.475136 0.090412 0.056 Uiso 0.5 1 calc R U P . .
H2B H 0.328029 0.524864 0.090412 0.056 Uiso 0.5 1 calc R U P . .
C3 C 0.23023(12) 0.46141(6) 0.20880(19) 0.0465(5) Uani 1 1 d . . . . .
H3A H 0.200508 0.457593 0.154234 0.056 Uiso 1 1 calc R U . . .
H3B H 0.205474 0.465354 0.269031 0.056 Uiso 1 1 calc R U . . .
C4 C 0.27050(12) 0.42171(6) 0.21920(18) 0.0449(5) Uani 1 1 d . . . . .
C5 C 0.32286(12) 0.42080(7) 0.28342(18) 0.0467(5) Uani 1 1 d . . . . .
H5A H 0.334298 0.445416 0.317474 0.056 Uiso 1 1 calc R U . . .
C6 C 0.35838(11) 0.38367(7) 0.29753(17) 0.0462(5) Uani 1 1 d . . . . .
C7 C 0.41318(12) 0.38262(7) 0.36956(18) 0.0463(5) Uani 1 1 d . . . . .
C8 C 0.34238(12) 0.34665(7) 0.24548(17) 0.0477(5) Uani 1 1 d . . . . .
H8 H 0.366315 0.321931 0.253403 0.057 Uiso 1 1 calc R U . . .
C9 C 0.29034(12) 0.34735(7) 0.18189(18) 0.0481(5) Uani 1 1 d . . . . .
C10 C 0.27331(12) 0.30797(7) 0.12387(19) 0.0499(5) Uani 1 1 d . . . . .
C11 C 0.25412(12) 0.38455(6) 0.16921(18) 0.0475(5) Uani 1 1 d . . . . .
H11 H 0.218915 0.384339 0.127065 0.057 Uiso 1 1 calc R U . . .
N2 N 0.500000 0.500000 0.1529(8) 0.036(3) Uani 0.25 4 d S TU P . .
N3 N 0.500000 0.5142(5) 0.2546(10) 0.027(3) Uani 0.125 2 d S TU P . .
H3C H 0.500001 0.513324 0.320668 0.032 Uiso 0.125 2 calc R U P . .
H3D H 0.500000 0.541702 0.238409 0.032 Uiso 0.125 2 calc R U P . .
C12 C 0.4436(4) 0.500000 0.2279(7) 0.088(3) Uani 0.5 2 d S T P . .
O7 O 0.3418(3) 0.500000 0.500000 0.0997(16) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.6270(9) . ?
Cu1 Cl1 2.3878(7) . ?
Cu1 O1 1.9477(18) . ?
Cu1 O1 1.9478(18) 3_656 ?
Cu1 O1 1.9478(18) 12_655 ?
Cu1 O1 1.9478(18) 10_556 ?
Cu2 O2 1.9777(16) . ?
Cu2 O2 1.9777(16) 10_556 ?
Cu2 O2 1.9777(16) 3_656 ?
Cu2 O2 1.9777(16) 12_655 ?
Cu2 O6 2.153(4) . ?
Cu3 Cu3 2.6605(8) 13 ?
Cu3 O3 1.9623(17) . ?
Cu3 O3 1.9621(17) 10 ?
Cu3 O4 1.9651(17) 13 ?
Cu3 O4 1.9651(17) 6 ?
Cu3 O5 2.148(3) . ?
O1 C7 1.254(3) . ?
O2 C7 1.251(3) . ?
O3 C10 1.254(3) . ?
O4 C10 1.263(3) . ?
O5 H5 0.8200 . ?
O5 H5 0.82(9) 10 ?
O6 H6 0.8200 . ?
O6 H6 0.8(2) 10_556 ?
O6 H6 0.8200 3_656 ?
O6 H6 0.8(2) 12_655 ?
N1 C2 1.467(4) . ?
N1 C3 1.476(3) 11_565 ?
N1 C3 1.476(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.541(4) 10 ?
C1 C2 1.541(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.511(3) . ?
C4 C5 1.396(3) . ?
C4 C11 1.390(3) . ?
C5 H5A 0.9300 . ?
C5 C6 1.396(3) . ?
C6 C7 1.502(3) . ?
C6 C8 1.398(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(3) . ?
C9 C10 1.505(3) . ?
C9 C11 1.403(3) . ?
C11 H11 0.9300 . ?
N2 N2 0.00(2) 2_665 ?
N2 N2 0.00(2) 12_655 ?
N2 N2 0.00(2) 11_565 ?
N2 N3 1.439(16) 11_565 ?
N2 N3 1.439(16) 2_665 ?
N2 C12 1.554(11) . ?
N2 C12 1.554(11) 2_665 ?
N3 H3C 1.24(2) 2_665 ?
N3 H3C 0.8900 . ?
N3 H3D 0.8900 . ?
N3 C12 1.313(10) 2_665 ?
N3 C12 1.313(10) . ?

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
Cl1 Cu1 Cu2 180.0 . . ?
O1 Cu1 Cu2 84.38(5) 12_655 . ?
O1 Cu1 Cu2 84.38(5) . . ?
O1 Cu1 Cu2 84.38(5) 3_656 . ?
O1 Cu1 Cu2 84.38(5) 10_556 . ?
O1 Cu1 Cl1 95.62(5) . . ?
O1 Cu1 Cl1 95.62(5) 12_655 . ?
O1 Cu1 Cl1 95.62(5) 3_656 . ?
O1 Cu1 Cl1 95.62(5) 10_556 . ?
O1 Cu1 O1 90.30(17) 3_656 10_556 ?
O1 Cu1 O1 168.76(11) 12_655 10_556 ?
O1 Cu1 O1 88.60(17) 3_656 12_655 ?
O1 Cu1 O1 168.76(11) . 3_656 ?
O1 Cu1 O1 90.30(17) . 12_655 ?
O1 Cu1 O1 88.61(17) . 10_556 ?
O2 Cu2 Cu1 83.84(5) 10_556 . ?
O2 Cu2 Cu1 83.84(5) 12_655 . ?
O2 Cu2 Cu1 83.84(5) . . ?
O2 Cu2 Cu1 83.84(5) 3_656 . ?
O2 Cu2 O2 89.45(11) 3_656 12_655 ?
O2 Cu2 O2 167.69(9) . 3_656 ?
O2 Cu2 O2 167.69(9) 12_655 10_556 ?
O2 Cu2 O2 89.45(11) . 10_556 ?
O2 Cu2 O2 89.24(11) 3_656 10_556 ?
O2 Cu2 O2 89.23(11) . 12_655 ?
O2 Cu2 O6 96.16(5) 12_655 . ?
O2 Cu2 O6 96.16(5) 3_656 . ?
O2 Cu2 O6 96.16(5) 10_556 . ?
O2 Cu2 O6 96.16(5) . . ?
O6 Cu2 Cu1 180.0 . . ?
O3 Cu3 Cu3 84.55(5) 10 13 ?
O3 Cu3 Cu3 84.55(5) . 13 ?
O3 Cu3 O3 86.09(12) 10 . ?
O3 Cu3 O4 91.84(9) 10 13 ?
O3 Cu3 O4 167.77(7) 10 6 ?
O3 Cu3 O4 167.77(7) . 13 ?
O3 Cu3 O4 91.85(9) . 6 ?
O3 Cu3 O5 95.23(9) . . ?
O3 Cu3 O5 95.23(9) 10 . ?
O4 Cu3 Cu3 83.25(5) 6 13 ?
O4 Cu3 Cu3 83.25(5) 13 13 ?
O4 Cu3 O4 87.63(12) 13 6 ?
O4 Cu3 O5 96.96(9) 6 . ?
O4 Cu3 O5 96.96(9) 13 . ?
O5 Cu3 Cu3 179.70(11) . 13 ?
Cu1 Cl1 Cu1 180.0 9_666 . ?
C7 O1 Cu1 123.60(16) . . ?
C7 O2 Cu2 122.76(15) . . ?
C10 O3 Cu3 122.03(16) . . ?
C10 O4 Cu3 123.10(15) . 13 ?
Cu3 O5 H5 109.5 . . ?
Cu3 O5 H5 109(2) . 10 ?
H5 O5 H5 99.7 . 10 ?
Cu2 O6 H6 109.5 . . ?
Cu2 O6 H6 109(5) . 10_556 ?
Cu2 O6 H6 109(5) . 12_655 ?
Cu2 O6 H6 109.476(12) . 3_656 ?
H6 O6 H6 79.8 10_556 3_656 ?
H6 O6 H6 141.1 12_655 10_556 ?
H6 O6 H6 87.4 12_655 3_656 ?
H6 O6 H6 79.8 . 12_655 ?
H6 O6 H6 87.4 . 10_556 ?
H6 O6 H6 141.1 . 3_656 ?
C2 N1 C3 113.35(17) . 11_565 ?
C2 N1 C3 113.35(17) . . ?
C3 N1 C3 110.4(3) 11_565 . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.8 10 . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 10 . ?
C2 C1 C2 109.4(4) . 10 ?
N1 C2 C1 117.7(3) . . ?
N1 C2 H2A 107.9 . . ?
N1 C2 H2B 107.9 . . ?
C1 C2 H2A 107.9 . . ?
C1 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
N1 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
N1 C3 C4 112.8(2) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C5 C4 C3 120.8(2) . . ?
C11 C4 C3 120.7(2) . . ?
C11 C4 C5 118.4(2) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 C4 121.30(19) . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 C7 120.85(19) . . ?
C5 C6 C8 119.9(2) . . ?
C8 C6 C7 119.2(2) . . ?
O1 C7 C6 116.7(2) . . ?
O2 C7 O1 125.3(2) . . ?
O2 C7 C6 117.96(19) . . ?
C6 C8 H8 120.5 . . ?
C9 C8 C6 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C10 119.6(2) . . ?
C8 C9 C11 120.9(2) . . ?
C11 C9 C10 119.5(2) . . ?
O3 C10 O4 126.1(2) . . ?
O3 C10 C9 117.1(2) . . ?
O4 C10 C9 116.8(2) . . ?
C4 C11 C9 120.4(2) . . ?
C4 C11 H11 119.8 . . ?
C9 C11 H11 119.8 . . ?
N2 N2 N2 0(10) 12_655 2_665 ?
N2 N2 N2 0(10) 2_665 11_565 ?
N2 N2 N2 0(10) 12_655 11_565 ?
N2 N2 N3 0(10) 11_565 2_665 ?
N2 N2 N3 0(10) 12_655 11_565 ?
N2 N2 N3 0(10) 2_665 2_665 ?
N2 N2 N3 0(10) 11_565 11_565 ?
N2 N2 N3 0(10) 12_655 2_665 ?
N2 N2 N3 0(10) 2_665 11_565 ?
N2 N2 C12 0(10) 11_565 . ?
N2 N2 C12 0(10) 12_655 2_665 ?
N2 N2 C12 0(10) 2_665 . ?
N2 N2 C12 0(10) 11_565 2_665 ?
N2 N2 C12 0(10) 12_655 . ?
N2 N2 C12 0(10) 2_665 2_665 ?
N3 N2 N3 0.0(12) 11_565 2_665 ?
N3 N2 C12 51.9(5) 11_565 . ?
N3 N2 C12 51.9(5) 2_665 2_665 ?
N3 N2 C12 51.9(5) 11_565 2_665 ?
N3 N2 C12 51.9(5) 2_665 . ?
C12 N2 C12 99.0(9) 2_665 . ?
H3C N3 H3C 42.4 . 2_665 ?
H3C N3 H3D 105.9 . . ?
H3D N3 H3C 148.3 . 2_665 ?
C12 N3 H3C 87.7(11) . 2_665 ?
C12 N3 H3C 87.7(11) 2_665 2_665 ?
C12 N3 H3C 105.2 . . ?
C12 N3 H3C 105.2 2_665 . ?
C12 N3 H3D 105.2 2_665 . ?
C12 N3 H3D 105.2 . . ?
C12 N3 C12 128.3(12) . 2_665 ?
N2 C12 N2 0.0(6) 12_655 11_565 ?
N2 C12 N2 0.0(6) 2_665 11_565 ?
N2 C12 N2 0.0(6) 2_665 12_655 ?
N2 C12 N2 0.0(6) . 11_565 ?
N2 C12 N2 0.0(6) . 12_655 ?
N2 C12 N2 0.0(6) . 2_665 ?
N3 C12 N2 59.6(7) . 2_665 ?
N3 C12 N2 59.6(7) 11_565 11_565 ?
N3 C12 N2 59.6(7) . . ?
N3 C12 N2 59.6(7) 11_565 2_665 ?
N3 C12 N2 59.6(7) 11_565 . ?
N3 C12 N2 59.6(7) 2_665 2_665 ?
N3 C12 N2 59.6(7) . 11_565 ?
N3 C12 N2 59.6(7) . 12_655 ?
N3 C12 N2 59.6(7) 2_665 11_565 ?
N3 C12 N2 59.6(7) 11_565 12_655 ?
N3 C12 N2 59.6(7) 2_665 . ?
N3 C12 N2 59.6(7) 2_665 12_655 ?
N3 C12 N3 39.7(13) . 2_665 ?
N3 C12 N3 39.7(13) . 11_565 ?
N3 C12 N3 0.0(16) 11_565 2_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C7 O2 -3.9(4) . . . . ?
Cu1 O1 C7 C6 174.92(19) . . . . ?
Cu2 O2 C7 O1 4.6(4) . . . . ?
Cu2 O2 C7 C6 -174.26(16) . . . . ?
Cu3 O3 C10 O4 -11.1(4) . . . . ?
Cu3 O3 C10 C9 166.07(17) . . . . ?
Cu3 O4 C10 O3 12.5(4) 13 . . . ?
Cu3 O4 C10 C9 -164.67(17) 13 . . . ?
N1 C3 C4 C5 50.1(3) . . . . ?
N1 C3 C4 C11 -133.5(2) . . . . ?
C2 N1 C3 C4 67.4(3) . . . . ?
C2 C1 C2 N1 180.000(0) 10 . . . ?
C3 N1 C2 C1 63.41(19) . . . . ?
C3 N1 C2 C1 -63.42(19) 11_565 . . . ?
C3 N1 C3 C4 -164.20(15) 11_565 . . . ?
C3 C4 C5 C6 176.6(2) . . . . ?
C3 C4 C11 C9 -177.7(3) . . . . ?
C4 C5 C6 C7 -177.8(2) . . . . ?
C4 C5 C6 C8 1.1(4) . . . . ?
C5 C4 C11 C9 -1.2(4) . . . . ?
C5 C6 C7 O1 -15.2(4) . . . . ?
C5 C6 C7 O2 163.7(2) . . . . ?
C5 C6 C8 C9 -1.3(4) . . . . ?
C6 C8 C9 C10 178.8(2) . . . . ?
C6 C8 C9 C11 0.2(4) . . . . ?
C7 C6 C8 C9 177.6(2) . . . . ?
C8 C6 C7 O1 165.9(3) . . . . ?
C8 C6 C7 O2 -15.2(4) . . . . ?
C8 C9 C10 O3 152.8(2) . . . . ?
C8 C9 C10 O4 -29.8(4) . . . . ?
C8 C9 C11 C4 1.0(4) . . . . ?
C10 C9 C11 C4 -177.6(2) . . . . ?
C11 C4 C5 C6 0.1(4) . . . . ?
C11 C9 C10 O3 -28.6(4) . . . . ?
C11 C9 C10 O4 148.9(3) . . . . ?
N2 N2 C12 N2 0.00(7) 11_565 . . 12_655 ?
N2 N2 C12 N2 0.00(7) 11_565 . . 2_665 ?
N2 N2 C12 N2 0.00(7) 2_665 . . 12_655 ?
N2 N2 C12 N2 0.00(7) 12_655 . . 11_565 ?
N2 N2 C12 N2 0.00(7) 12_655 . . 2_665 ?
N2 N2 C12 N2 0.00(7) 2_665 . . 11_565 ?
N2 N2 C12 N3 0.00(14) 2_665 . . 2_665 ?
N2 N2 C12 N3 0.00(14) 2_665 . . 11_565 ?
N2 N2 C12 N3 0.00(14) 12_655 . . 2_665 ?
N2 N2 C12 N3 0.00(14) 11_565 . . 2_665 ?
N2 N2 C12 N3 0.000(1) 2_665 . . . ?
N2 N2 C12 N3 0.000(1) 11_565 . . . ?
N2 N2 C12 N3 0.000(1) 12_655 . . . ?
N2 N2 C12 N3 0.00(14) 12_655 . . 11_565 ?
N2 N2 C12 N3 0.00(14) 11_565 . . 11_565 ?
N3 N2 C12 N2 0(99) 11_565 . . 2_665 ?
N3 N2 C12 N2 0(99) 2_665 . . 11_565 ?
N3 N2 C12 N2 0(99) 11_565 . . 11_565 ?
N3 N2 C12 N2 0(99) 11_565 . . 12_655 ?
N3 N2 C12 N2 0(99) 2_665 . . 12_655 ?
N3 N2 C12 N2 0(99) 2_665 . . 2_665 ?
N3 N2 C12 N3 46.4(16) 11_565 . . . ?
N3 N2 C12 N3 0.000(2) 11_565 . . 2_665 ?
N3 N2 C12 N3 0.000(2) 2_665 . . 11_565 ?
N3 N2 C12 N3 46.4(16) 2_665 . . . ?
C12 N2 C12 N2 0(100) 2_665 . . 11_565 ?
C12 N2 C12 N2 0(100) 2_665 . . 2_665 ?
C12 N2 C12 N2 0(100) 2_665 . . 12_655 ?
C12 N2 C12 N3 -23.2(8) 2_665 . . 2_665 ?
C12 N2 C12 N3 -23.2(8) 2_665 . . 11_565 ?
C12 N2 C12 N3 23.2(8) 2_665 . . . ?
C12 N3 C12 N2 -35.9(13) 2_665 . . . ?
C12 N3 C12 N2 -35.9(13) 2_665 . . 12_655 ?
C12 N3 C12 N2 -35.9(13) 2_665 . . 11_565 ?
C12 N3 C12 N2 -35.9(13) 2_665 . . 2_665 ?
C12 N3 C12 N3 41.8(18) 2_665 . . 11_565 ?
C12 N3 C12 N3 41.8(18) 2_665 . . 2_665 ?

_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 2151375'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_audit_creation_date             2020-12-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H25 Cu3.5 N2 O19'
_chemical_formula_sum            'C38 H25 Cu3.50 N2 O19'
_chemical_formula_weight         1035.99
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   25.731(5)
_cell_length_b                   26.455(5)
_cell_length_c                   26.552(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.93(3)
_cell_angle_gamma                90
_cell_volume                     16521(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2593
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.382
_cell_measurement_theta_min      0.839
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.833
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4164
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   0.4349
_exptl_transmission_factor_min   0.1219
_diffrn_reflns_av_R_equivalents  0.1804
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28290
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        16.382
_diffrn_reflns_theta_max         16.382
_diffrn_reflns_theta_min         0.839
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'MX2 Synchotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.710877
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2593
_reflns_number_total             4433
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.427
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4433
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.1391
_refine_ls_restrained_S_all      1.446
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3889
_refine_ls_wR_factor_ref         0.4252
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C2-C1 = C7-C6 = C15-C14 = C18-C17 = C21-C20 = C26-C25 = C34-C33 = C37-C36
 1.502 with sigma of 0.001
3. Restrained planarity
 O15, O16, C36, C37
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(Cu2) \\sim Ueq, Uanis(Cu1) \\sim Ueq, Uanis(Cu3) \\sim Ueq, Uanis(Cu4)
\\sim Ueq, Uanis(Cu6) \\sim Ueq, Uanis(Cu5) \\sim Ueq, : with sigma of 0.01 and
sigma for terminal atoms of 0.001
: with sigma of 0.01 and sigma for terminal atoms of 0.001
5. Others
 Fixed Sof: O15(0.5) O16(0.5) H1(0.5) H2(0.5)
6.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C16(H16), C13(H13), C19(H19), C22(H22), C24(H24),
 C27(H27), C38(H38), C35(H35), C32(H32)
6.d Fitted hexagon refined as free rotating group:
 C17(C16,C14,C13,C12,C19), C38(C36,C35,C33,C32,C31)
;
_atom_sites_solution_hydrogens   geom
_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 0.22277(18) 0.500000 0.68472(15) 0.1551(17) Uani 1 2 d S TU P . .
Cu2 Cu 0.32488(18) 0.500000 0.76586(16) 0.1590(17) Uani 1 2 d S TU P . .
Cu3 Cu 0.2022(2) 0.500000 0.22153(19) 0.201(2) Uani 1 2 d S TU P . .
Cu4 Cu 0.48577(15) 0.23529(15) 0.33451(13) 0.1907(17) Uani 1 1 d . U . . .
Cu5 Cu 0.1951(2) 0.000000 -0.22092(18) 0.194(2) Uani 1 2 d S TU P . .
Cu6 Cu 0.500000 0.2487(5) 0.000000 0.455(7) Uani 1 2 d S TU P . .
O1 O 0.2526(6) 0.4502(5) 0.6516(5) 0.156(5) Uiso 1 1 d . . . . .
O2 O 0.3395(6) 0.4481(5) 0.7175(6) 0.154(5) Uiso 1 1 d . . . . .
O3 O 0.4656(8) 0.3030(7) 0.7019(8) 0.213(7) Uiso 1 1 d . . . . .
O4 O 0.4502(8) 0.2740(7) 0.6256(7) 0.205(7) Uiso 1 1 d . . . . .
O5 O 0.2334(7) 0.4498(7) 0.2736(6) 0.194(6) Uiso 1 1 d . . . . .
O6 O 0.3204(7) 0.4460(6) 0.2764(6) 0.183(6) Uiso 1 1 d . . . . .
O7 O 0.4307(8) 0.2428(7) 0.4021(7) 0.209(7) Uiso 1 1 d . . . . .
O8 O 0.4334(6) 0.2848(6) 0.3340(6) 0.173(5) Uiso 1 1 d . . . . .
O9 O 0.4240(7) 0.1910(6) 0.2934(7) 0.186(6) Uiso 1 1 d . . . . .
O10 O 0.4218(7) 0.2342(7) 0.2196(7) 0.203(7) Uiso 1 1 d . . . . .
O11 O 0.2926(6) 0.0541(5) 0.2703(5) 0.148(5) Uiso 1 1 d . . . . .
O12 O 0.2053(6) 0.0515(5) 0.2014(5) 0.150(5) Uiso 1 1 d . . . . .
O13 O 0.2288(7) 0.0521(6) -0.1645(6) 0.182(6) Uiso 1 1 d . . . . .
O14 O 0.3147(7) 0.0511(7) -0.1633(7) 0.205(7) Uiso 1 1 d . . . . .
O15 O 0.4357(12) 0.1939(10) -0.0533(12) 0.164(10) Uiso 0.5 1 d . . P . .
O16 O 0.4313(12) 0.2163(12) 0.0278(13) 0.175(11) Uiso 0.5 1 d . . P . .
O17 O 0.1370(9) 0.500000 0.6176(8) 0.183(8) Uiso 1 2 d S . P . .
O18 O 0.4063(10) 0.500000 0.8300(9) 0.207(9) Uiso 1 2 d S . P . .
O19 O 0.1180(14) 0.500000 0.2203(13) 0.282(14) Uiso 1 2 d S . P . .
O20 O 0.5426(12) 0.1743(11) 0.3444(12) 0.345(13) Uiso 1 1 d . . . . .
O21 O 0.4424(18) 0.3126(16) -0.0583(19) 0.51(2) Uiso 1 1 d . . . . .
O22 O 0.1076(12) 0.000000 -0.2243(11) 0.242(11) Uiso 1 2 d S . P . .
N1 N 0.2652(7) 0.3093(7) 0.4697(7) 0.143(6) Uiso 1 1 d . . . . .
H1 H 0.304768 0.296331 0.480703 0.172 Uiso 0.5 1 calc R U P . .
N2 N 0.2484(8) 0.1889(8) 0.0318(8) 0.182(7) Uiso 1 1 d . . . . .
H2 H 0.289247 0.197398 0.054056 0.219 Uiso 0.5 1 calc R U P . .
C1 C 0.3016(10) 0.4347(7) 0.6723(8) 0.150(8) Uiso 1 1 d D . . . .
C2 C 0.3203(9) 0.4023(8) 0.6362(8) 0.160(8) Uiso 1 1 d D . . . .
C3 C 0.2901(9) 0.3969(8) 0.5803(9) 0.147(7) Uiso 1 1 d . . . . .
H3 H 0.256412 0.416254 0.562674 0.176 Uiso 1 1 calc R U . . .
C4 C 0.3057(9) 0.3666(8) 0.5506(8) 0.140(7) Uiso 1 1 d . . . . .
C5 C 0.3553(9) 0.3371(8) 0.5719(9) 0.142(7) Uiso 1 1 d . . . . .
H5 H 0.365978 0.317011 0.547963 0.170 Uiso 1 1 calc R U . . .
C6 C 0.3875(9) 0.3375(9) 0.6261(10) 0.170(8) Uiso 1 1 d D . . . .
C7 C 0.4348(11) 0.3002(10) 0.6528(16) 0.228(13) Uiso 1 1 d D . . . .
C8 C 0.3709(10) 0.3730(9) 0.6587(9) 0.166(8) Uiso 1 1 d . . . . .
H8 H 0.394835 0.376774 0.696689 0.199 Uiso 1 1 calc R U . . .
C9 C 0.2711(9) 0.3600(8) 0.4892(8) 0.155(8) Uiso 1 1 d . . . . .
H9A H 0.232622 0.374068 0.479943 0.186 Uiso 1 1 calc R U . . .
H9B H 0.289000 0.380144 0.469177 0.186 Uiso 1 1 calc R U . . .
C10 C 0.2382(8) 0.2751(6) 0.4951(9) 0.146(7) Uiso 1 1 d . . . . .
H10A H 0.241670 0.289823 0.530561 0.175 Uiso 1 1 calc R U . . .
H10B H 0.197204 0.272802 0.470867 0.175 Uiso 1 1 calc R U . . .
C11 C 0.2375(9) 0.3038(8) 0.4095(8) 0.161(8) Uiso 1 1 d . . . . .
H11A H 0.201426 0.323132 0.394989 0.193 Uiso 1 1 calc R U . . .
H11B H 0.228509 0.267797 0.399796 0.193 Uiso 1 1 calc R U . . .
C15 C 0.2769(12) 0.4280(6) 0.2892(8) 0.183(9) Uiso 1 1 d D . . . .
C17 C 0.3615(5) 0.3118(5) 0.3655(6) 0.148(7) Uiso 1 1 d DG . . . .
C16 C 0.3486(6) 0.3554(6) 0.3334(5) 0.151(7) Uiso 1 1 d G . . . .
H16 H 0.372846 0.366159 0.316402 0.181 Uiso 1 1 calc R U . . .
C14 C 0.3003(7) 0.3832(4) 0.3263(5) 0.163(8) Uiso 1 1 d DG . . . .
C13 C 0.2648(5) 0.3674(6) 0.3512(6) 0.190(10) Uiso 1 1 d G . . . .
H13 H 0.231797 0.386403 0.346302 0.229 Uiso 1 1 calc R U . . .
C12 C 0.2777(6) 0.3239(6) 0.3832(6) 0.147(7) Uiso 1 1 d G . . . .
C19 C 0.3261(6) 0.2961(4) 0.3904(5) 0.157(8) Uiso 1 1 d G . . . .
H19 H 0.334885 0.266326 0.412275 0.188 Uiso 1 1 calc R U . . .
C18 C 0.4104(7) 0.2780(8) 0.3711(11) 0.177(9) Uiso 1 1 d D . . . .
C20 C 0.4028(9) 0.1984(11) 0.2423(13) 0.209(11) Uiso 1 1 d D . . . .
C21 C 0.3461(8) 0.1747(9) 0.2089(9) 0.158(8) Uiso 1 1 d D . . . .
C22 C 0.3100(10) 0.1929(9) 0.1566(10) 0.171(9) Uiso 1 1 d . . . . .
H22 H 0.323321 0.220010 0.141486 0.205 Uiso 1 1 calc R U . . .
C23 C 0.2567(10) 0.1741(9) 0.1259(10) 0.159(8) Uiso 1 1 d . . . . .
C24 C 0.2418(9) 0.1316(9) 0.1503(8) 0.153(8) Uiso 1 1 d . . . . .
H24 H 0.207082 0.114875 0.129143 0.184 Uiso 1 1 calc R U . . .
C25 C 0.2743(9) 0.1123(7) 0.2033(8) 0.143(7) Uiso 1 1 d D . . . .
C26 C 0.2509(9) 0.0695(7) 0.2249(8) 0.135(7) Uiso 1 1 d D . . . .
C27 C 0.3260(9) 0.1328(8) 0.2281(8) 0.154(8) Uiso 1 1 d . . . . .
H27 H 0.351252 0.117752 0.261584 0.184 Uiso 1 1 calc R U . . .
C28 C 0.2215(11) 0.1931(10) 0.0735(11) 0.205(11) Uiso 1 1 d . . . . .
H28A H 0.212905 0.229096 0.077215 0.246 Uiso 1 1 calc R U . . .
H28B H 0.185081 0.174351 0.059408 0.246 Uiso 1 1 calc R U . . .
C29 C 0.2300(10) 0.2281(9) -0.0103(11) 0.196(10) Uiso 1 1 d . . . . .
H29A H 0.190761 0.238814 -0.017675 0.235 Uiso 1 1 calc R U . . .
H29B H 0.230625 0.214993 -0.045008 0.235 Uiso 1 1 calc R U . . .
C30 C 0.2506(11) 0.1369(11) 0.0143(10) 0.212(11) Uiso 1 1 d . . . . .
H30A H 0.211610 0.125154 -0.008695 0.254 Uiso 1 1 calc R U . . .
H30B H 0.266440 0.114812 0.047110 0.254 Uiso 1 1 calc R U . . .
C34 C 0.2806(12) 0.0662(8) -0.1446(7) 0.179(9) Uiso 1 1 d D . . . .
C37 C 0.4177(7) 0.1946(7) -0.0166(17) 0.269(16) Uiso 1 1 d D . . . .
C38 C 0.3357(9) 0.1610(6) -0.0018(6) 0.234(12) Uiso 1 1 d G . . . .
H38 H 0.346939 0.182385 0.029552 0.281 Uiso 1 1 calc R U . . .
C36 C 0.3690(7) 0.1581(7) -0.0320(9) 0.302(17) Uiso 1 1 d DG . . . .
C35 C 0.3526(9) 0.1268(8) -0.0779(8) 0.236(12) Uiso 1 1 d G . . . .
H35 H 0.375300 0.124848 -0.098522 0.284 Uiso 1 1 calc R U . . .
C33 C 0.3030(10) 0.0985(6) -0.0937(6) 0.222(11) Uiso 1 1 d DG . . . .
C32 C 0.2698(7) 0.1014(7) -0.0636(9) 0.223(11) Uiso 1 1 d G . . . .
H32 H 0.235876 0.082081 -0.074383 0.268 Uiso 1 1 calc R U . . .
C31 C 0.2861(8) 0.1327(8) -0.0176(8) 0.210(11) Uiso 1 1 d 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 Cu2 2.637(6) . ?
Cu1 O1 1.910(15) 6_565 ?
Cu1 O1 1.910(14) . ?
Cu1 O11 2.003(13) 7_556 ?
Cu1 O11 2.003(13) 4_556 ?
Cu1 O17 2.20(2) . ?
Cu2 O2 2.018(14) 6_565 ?
Cu2 O2 2.018(14) . ?
Cu2 O12 1.939(14) 4_556 ?
Cu2 O12 1.939(14) 7_556 ?
Cu2 O18 2.10(2) . ?
Cu3 Cu5 2.649(8) 7 ?
Cu3 O5 1.850(18) . ?
Cu3 O5 1.850(18) 6_565 ?
Cu3 O14 1.964(18) 7 ?
Cu3 O14 1.964(18) 4 ?
Cu3 O19 2.15(3) . ?
Cu4 O4 1.863(19) 2_656 ?
Cu4 O8 1.875(16) . ?
Cu4 O9 1.918(16) . ?
Cu4 O20 2.12(3) . ?
Cu5 O6 1.973(16) 7 ?
Cu5 O6 1.973(16) 4_545 ?
Cu5 O13 1.960(16) 6 ?
Cu5 O13 1.960(16) . ?
Cu5 O22 2.22(3) . ?
Cu6 O15 2.22(3) 2_655 ?
Cu6 O15 2.22(3) . ?
Cu6 O16 2.34(3) 2_655 ?
Cu6 O16 2.34(3) . ?
Cu6 O21 2.36(4) . ?
Cu6 O21 2.36(4) 2_655 ?
O1 C1 1.22(2) . ?
O2 C1 1.252(19) . ?
O3 C7 1.22(3) . ?
O4 C7 1.18(3) . ?
O5 C15 1.18(2) . ?
O6 C15 1.38(3) . ?
O7 C18 1.21(2) . ?
O8 C18 1.35(2) . ?
O9 C20 1.26(3) . ?
O10 C20 1.32(3) . ?
O11 C26 1.313(19) . ?
O12 C26 1.183(18) . ?
O13 C34 1.27(2) . ?
O14 C34 1.24(2) . ?
O15 C37 1.24(4) . ?
O16 C37 1.23(4) . ?
N1 H1 1.0000 . ?
N1 C9 1.42(2) . ?
N1 C10 1.46(2) . ?
N1 C11 1.47(2) . ?
N2 H2 1.0000 . ?
N2 C28 1.53(3) . ?
N2 C29 1.45(3) . ?
N2 C30 1.46(3) . ?
C1 C2 1.5021(11) . ?
C2 C3 1.38(2) . ?
C2 C8 1.42(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.30(2) . ?
C4 C5 1.41(2) . ?
C4 C9 1.52(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.34(2) . ?
C6 C7 1.5020(11) . ?
C6 C8 1.45(3) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C10 1.44(3) 7_556 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.56(2) . ?
C15 C14 1.5021(11) . ?
C17 C16 1.3900 . ?
C17 C19 1.3900 . ?
C17 C18 1.5019(11) . ?
C16 H16 0.9500 . ?
C16 C14 1.3900 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 C19 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.5019(12) . ?
C21 C22 1.41(2) . ?
C21 C27 1.40(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.37(3) . ?
C23 C24 1.43(3) . ?
C23 C28 1.41(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.41(2) . ?
C25 C26 1.5020(11) . ?
C25 C27 1.34(2) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C29 1.50(4) 7 ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.48(3) . ?
C34 C33 1.5021(11) . ?
C37 C36 1.5021(11) . ?
C38 H38 0.9500 . ?
C38 C36 1.3900 . ?
C38 C31 1.3900 . ?
C36 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C33 1.3900 . ?
C33 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu2 85.6(4) . . ?
O1 Cu1 Cu2 85.6(4) 6_565 . ?
O1 Cu1 O1 87.2(8) 6_565 . ?
O1 Cu1 O11 89.8(6) 6_565 4_556 ?
O1 Cu1 O11 89.8(6) . 7_556 ?
O1 Cu1 O11 168.8(6) . 4_556 ?
O1 Cu1 O11 168.8(6) 6_565 7_556 ?
O1 Cu1 O17 94.9(6) 6_565 . ?
O1 Cu1 O17 94.9(6) . . ?
O11 Cu1 Cu2 83.4(4) 7_556 . ?
O11 Cu1 Cu2 83.4(4) 4_556 . ?
O11 Cu1 O11 91.1(7) 4_556 7_556 ?
O11 Cu1 O17 96.1(6) 4_556 . ?
O11 Cu1 O17 96.1(6) 7_556 . ?
O17 Cu1 Cu2 179.4(6) . . ?
O2 Cu2 Cu1 82.0(4) 6_565 . ?
O2 Cu2 Cu1 82.0(4) . . ?
O2 Cu2 O2 85.8(8) . 6_565 ?
O2 Cu2 O18 97.7(6) 6_565 . ?
O2 Cu2 O18 97.7(6) . . ?
O12 Cu2 Cu1 85.4(4) 4_556 . ?
O12 Cu2 Cu1 85.4(4) 7_556 . ?
O12 Cu2 O2 167.3(6) 7_556 6_565 ?
O12 Cu2 O2 91.1(6) 7_556 . ?
O12 Cu2 O2 91.1(6) 4_556 6_565 ?
O12 Cu2 O2 167.3(6) 4_556 . ?
O12 Cu2 O12 89.3(8) 4_556 7_556 ?
O12 Cu2 O18 94.9(6) 4_556 . ?
O12 Cu2 O18 94.9(6) 7_556 . ?
O18 Cu2 Cu1 179.7(7) . . ?
O5 Cu3 Cu5 82.8(6) 6_565 7 ?
O5 Cu3 Cu5 82.8(6) . 7 ?
O5 Cu3 O5 91.8(10) . 6_565 ?
O5 Cu3 O14 166.7(8) 6_565 7 ?
O5 Cu3 O14 89.2(7) . 7 ?
O5 Cu3 O14 166.7(8) . 4 ?
O5 Cu3 O14 89.2(7) 6_565 4 ?
O5 Cu3 O19 98.0(8) 6_565 . ?
O5 Cu3 O19 98.0(8) . . ?
O14 Cu3 Cu5 84.2(6) 7 7 ?
O14 Cu3 Cu5 84.2(6) 4 7 ?
O14 Cu3 O14 86.9(10) 7 4 ?
O14 Cu3 O19 95.0(8) 4 . ?
O14 Cu3 O19 95.0(8) 7 . ?
O19 Cu3 Cu5 178.9(8) . 7 ?
O4 Cu4 O8 95.1(7) 2_656 . ?
O4 Cu4 O9 175.3(8) 2_656 . ?
O4 Cu4 O20 86.7(9) 2_656 . ?
O8 Cu4 O9 89.7(7) . . ?
O8 Cu4 O20 171.7(9) . . ?
O9 Cu4 O20 88.6(9) . . ?
O6 Cu5 Cu3 83.9(5) 7 7 ?
O6 Cu5 Cu3 83.9(5) 4_545 7 ?
O6 Cu5 O6 92.7(9) 4_545 7 ?
O6 Cu5 O22 94.4(7) 7 . ?
O6 Cu5 O22 94.4(7) 4_545 . ?
O13 Cu5 Cu3 82.6(5) . 7 ?
O13 Cu5 Cu3 82.6(5) 6 7 ?
O13 Cu5 O6 87.4(6) 6 4_545 ?
O13 Cu5 O6 166.4(7) . 4_545 ?
O13 Cu5 O6 166.4(7) 6 7 ?
O13 Cu5 O6 87.4(6) . 7 ?
O13 Cu5 O13 89.3(9) 6 . ?
O13 Cu5 O22 99.2(7) 6 . ?
O13 Cu5 O22 99.2(7) . . ?
O22 Cu5 Cu3 177.5(7) . 7 ?
O15 Cu6 O15 98.6(14) . 2_655 ?
O15 Cu6 O16 91.3(10) . 2_655 ?
O15 Cu6 O16 59.9(11) . . ?
O15 Cu6 O16 91.3(10) 2_655 . ?
O15 Cu6 O16 59.9(11) 2_655 2_655 ?
O15 Cu6 O21 171.9(13) 2_655 . ?
O15 Cu6 O21 86.7(12) 2_655 2_655 ?
O15 Cu6 O21 171.9(13) . 2_655 ?
O15 Cu6 O21 86.7(12) . . ?
O16 Cu6 O16 136.9(16) . 2_655 ?
O16 Cu6 O21 114.2(14) 2_655 . ?
O16 Cu6 O21 96.6(12) 2_655 2_655 ?
O16 Cu6 O21 96.6(12) . . ?
O16 Cu6 O21 114.2(14) . 2_655 ?
O21 Cu6 O21 89(2) . 2_655 ?
C1 O1 Cu1 123.9(13) . . ?
C1 O2 Cu2 121.9(13) . . ?
C7 O4 Cu4 114.5(19) . 2_656 ?
C15 O5 Cu3 132.6(17) . . ?
C15 O6 Cu5 119.8(10) . 7 ?
C18 O8 Cu4 115.3(12) . . ?
C20 O9 Cu4 114.7(16) . . ?
C26 O11 Cu1 118.9(12) . 7_556 ?
C26 O12 Cu2 122.6(13) . 7_556 ?
C34 O13 Cu5 126.0(14) . . ?
C34 O14 Cu3 124.9(14) . 7 ?
C37 O15 Cu6 84.8(16) . . ?
C37 O16 Cu6 79.9(18) . . ?
C9 N1 H1 105.7 . . ?
C9 N1 C10 114.6(16) . . ?
C9 N1 C11 115.0(17) . . ?
C10 N1 H1 105.7 . . ?
C10 N1 C11 109.2(16) . . ?
C11 N1 H1 105.7 . . ?
C28 N2 H2 103.4 . . ?
C29 N2 H2 103.4 . . ?
C29 N2 C28 114(2) . . ?
C29 N2 C30 118(2) . . ?
C30 N2 H2 103.4 . . ?
C30 N2 C28 113(2) . . ?
O1 C1 O2 126.6(19) . . ?
O1 C1 C2 116(2) . . ?
O2 C1 C2 116(2) . . ?
C3 C2 C1 124(2) . . ?
C3 C2 C8 114.7(19) . . ?
C8 C2 C1 121(2) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 123(2) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 124(2) . . ?
C3 C4 C9 122(2) . . ?
C5 C4 C9 114(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 120(2) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 122(3) . . ?
C5 C6 C8 116(2) . . ?
C8 C6 C7 121(3) . . ?
O3 C7 C6 121(3) . . ?
O4 C7 O3 117(2) . . ?
O4 C7 C6 120(3) . . ?
C2 C8 C6 123(2) . . ?
C2 C8 H8 118.6 . . ?
C6 C8 H8 118.6 . . ?
N1 C9 C4 115.5(18) . . ?
N1 C9 H9A 108.4 . . ?
N1 C9 H9B 108.4 . . ?
C4 C9 H9A 108.4 . . ?
C4 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
N1 C10 H10A 108.7 . . ?
N1 C10 H10B 108.7 . . ?
C10 C10 N1 114(2) 7_556 . ?
C10 C10 H10A 108.7 7_556 . ?
C10 C10 H10B 108.7 7_556 . ?
H10A C10 H10B 107.6 . . ?
N1 C11 H11A 109.7 . . ?
N1 C11 H11B 109.7 . . ?
N1 C11 C12 109.7(16) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
O5 C15 O6 119.7(15) . . ?
O5 C15 C14 134(3) . . ?
O6 C15 C14 106.6(19) . . ?
C16 C17 C19 120.0 . . ?
C16 C17 C18 122.5(16) . . ?
C19 C17 C18 117.3(15) . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C14 120.0 . . ?
C14 C16 H16 120.0 . . ?
C16 C14 C15 127.2(17) . . ?
C16 C14 C13 120.0 . . ?
C13 C14 C15 112.5(17) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 C11 121.3(14) . . ?
C13 C12 C19 120.0 . . ?
C19 C12 C11 118.7(14) . . ?
C17 C19 H19 120.0 . . ?
C12 C19 C17 120.0 . . ?
C12 C19 H19 120.0 . . ?
O7 C18 O8 113.8(14) . . ?
O7 C18 C17 130(2) . . ?
O8 C18 C17 116(2) . . ?
O9 C20 O10 122(2) . . ?
O9 C20 C21 118(3) . . ?
O10 C20 C21 119(3) . . ?
C22 C21 C20 122(3) . . ?
C27 C21 C20 122(2) . . ?
C27 C21 C22 116(2) . . ?
C21 C22 H22 117.9 . . ?
C23 C22 C21 124(2) . . ?
C23 C22 H22 117.9 . . ?
C22 C23 C24 114(2) . . ?
C22 C23 C28 123(3) . . ?
C28 C23 C24 123(2) . . ?
C23 C24 H24 117.3 . . ?
C25 C24 C23 125(2) . . ?
C25 C24 H24 117.3 . . ?
C24 C25 C26 119.1(19) . . ?
C27 C25 C24 114.5(19) . . ?
C27 C25 C26 126(2) . . ?
O11 C26 C25 106.2(17) . . ?
O12 C26 O11 128.8(18) . . ?
O12 C26 C25 125(2) . . ?
C21 C27 H27 117.3 . . ?
C25 C27 C21 125(2) . . ?
C25 C27 H27 117.3 . . ?
N2 C28 H28A 109.0 . . ?
N2 C28 H28B 109.0 . . ?
C23 C28 N2 113(2) . . ?
C23 C28 H28A 109.0 . . ?
C23 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
N2 C29 C29 108(3) . 7 ?
N2 C29 H29A 110.1 . . ?
N2 C29 H29B 110.1 . . ?
C29 C29 H29A 110.1 7 . ?
C29 C29 H29B 110.1 7 . ?
H29A C29 H29B 108.4 . . ?
N2 C30 H30A 109.3 . . ?
N2 C30 H30B 109.3 . . ?
N2 C30 C31 111(2) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
O13 C34 C33 120(2) . . ?
O14 C34 O13 122.1(16) . . ?
O14 C34 C33 118(2) . . ?
O15 C37 C36 108(3) . . ?
O16 C37 O15 135(2) . . ?
O16 C37 C36 116(4) . . ?
C36 C38 H38 120.0 . . ?
C36 C38 C31 120.0 . . ?
C31 C38 H38 120.0 . . ?
C38 C36 C37 117(3) . . ?
C35 C36 C37 123(3) . . ?
C35 C36 C38 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C33 120.0 . . ?
C33 C35 H35 120.0 . . ?
C35 C33 C34 123(2) . . ?
C32 C33 C34 117(2) . . ?
C32 C33 C35 120.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C38 C31 C30 119(2) . . ?
C32 C31 C30 121(2) . . ?
C32 C31 C38 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 0(3) . . . . ?
Cu1 O1 C1 C2 -170.0(12) . . . . ?
Cu1 O11 C26 O12 -11(3) 7_556 . . . ?
Cu1 O11 C26 C25 175.7(11) 7_556 . . . ?
Cu2 O2 C1 O1 0(3) . . . . ?
Cu2 O2 C1 C2 170.5(13) . . . . ?
Cu2 O12 C26 O11 13(3) 7_556 . . . ?
Cu2 O12 C26 C25 -174.8(13) 7_556 . . . ?
Cu3 O5 C15 O6 14(4) . . . . ?
Cu3 O5 C15 C14 -171.4(15) . . . . ?
Cu3 O14 C34 O13 -5(4) 7 . . . ?
Cu3 O14 C34 C33 169.6(13) 7 . . . ?
Cu4 O4 C7 O3 8(4) 2_656 . . . ?
Cu4 O4 C7 C6 173.6(18) 2_656 . . . ?
Cu4 O8 C18 O7 5(3) . . . . ?
Cu4 O8 C18 C17 -170.2(12) . . . . ?
Cu4 O9 C20 O10 -1(3) . . . . ?
Cu4 O9 C20 C21 -165.2(17) . . . . ?
Cu5 Cu3 O5 C15 -8(2) 7 . . . ?
Cu5 O6 C15 O5 -12(3) 7 . . . ?
Cu5 O6 C15 C14 172.5(10) 7 . . . ?
Cu5 O13 C34 O14 7(3) . . . . ?
Cu5 O13 C34 C33 -167.4(13) . . . . ?
Cu6 O15 C37 O16 0(3) . . . . ?
Cu6 O15 C37 C36 -177.9(13) . . . . ?
Cu6 O16 C37 O15 0(3) . . . . ?
Cu6 O16 C37 C36 177.8(15) . . . . ?
O1 C1 C2 C3 12(3) . . . . ?
O1 C1 C2 C8 -165.6(19) . . . . ?
O2 C1 C2 C3 -159(2) . . . . ?
O2 C1 C2 C8 23(3) . . . . ?
O4 Cu4 O8 C18 -100.8(16) 2_656 . . . ?
O5 Cu3 O5 C15 -91(3) 6_565 . . . ?
O5 C15 C14 C16 167(2) . . . . ?
O5 C15 C14 C13 -7(3) . . . . ?
O6 C15 C14 C16 -18(2) . . . . ?
O6 C15 C14 C13 167.9(12) . . . . ?
O9 Cu4 O8 C18 79.1(16) . . . . ?
O9 C20 C21 C22 158(2) . . . . ?
O9 C20 C21 C27 -22(4) . . . . ?
O10 C20 C21 C22 -7(4) . . . . ?
O10 C20 C21 C27 173(2) . . . . ?
O13 C34 C33 C35 -161.7(17) . . . . ?
O13 C34 C33 C32 15(3) . . . . ?
O14 Cu3 O5 C15 76(3) 7 . . . ?
O14 Cu3 O5 C15 3(5) 4 . . . ?
O14 C34 C33 C35 24(3) . . . . ?
O14 C34 C33 C32 -159.8(18) . . . . ?
O15 C37 C36 C38 -167.1(16) . . . . ?
O15 C37 C36 C35 5(2) . . . . ?
O16 C37 C36 C38 15(2) . . . . ?
O16 C37 C36 C35 -173.0(17) . . . . ?
O19 Cu3 O5 C15 171(2) . . . . ?
N1 C11 C12 C13 -111.8(15) . . . . ?
N1 C11 C12 C19 70.9(18) . . . . ?
N2 C30 C31 C38 39(3) . . . . ?
N2 C30 C31 C32 -140.3(17) . . . . ?
C1 C2 C3 C4 -176(2) . . . . ?
C1 C2 C8 C6 173.9(19) . . . . ?
C2 C3 C4 C5 -1(4) . . . . ?
C2 C3 C4 C9 178.2(19) . . . . ?
C3 C2 C8 C6 -4(3) . . . . ?
C3 C4 C5 C6 4(3) . . . . ?
C3 C4 C9 N1 -137(2) . . . . ?
C4 C5 C6 C7 169(2) . . . . ?
C4 C5 C6 C8 -6(3) . . . . ?
C5 C4 C9 N1 42(3) . . . . ?
C5 C6 C7 O3 176(2) . . . . ?
C5 C6 C7 O4 11(4) . . . . ?
C5 C6 C8 C2 6(3) . . . . ?
C7 C6 C8 C2 -168(2) . . . . ?
C8 C2 C3 C4 2(3) . . . . ?
C8 C6 C7 O3 -10(4) . . . . ?
C8 C6 C7 O4 -175(2) . . . . ?
C9 N1 C10 C10 -142(2) . . . 7_556 ?
C9 N1 C11 C12 70(2) . . . . ?
C9 C4 C5 C6 -176.0(19) . . . . ?
C10 N1 C9 C4 59(2) . . . . ?
C10 N1 C11 C12 -159.6(15) . . . . ?
C11 N1 C9 C4 -173.0(17) . . . . ?
C11 N1 C10 C10 87(3) . . . 7_556 ?
C11 C12 C19 C17 177.3(13) . . . . ?
C15 C14 C13 C12 174.7(14) . . . . ?
C17 C16 C14 C15 -173.8(16) . . . . ?
C17 C16 C14 C13 0.0 . . . . ?
C16 C17 C19 C12 0.0 . . . . ?
C16 C17 C18 O7 170(2) . . . . ?
C16 C17 C18 O8 -15(2) . . . . ?
C16 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 -177.2(14) . . . . ?
C14 C13 C12 C19 0.0 . . . . ?
C13 C12 C19 C17 0.0 . . . . ?
C19 C17 C16 C14 0.0 . . . . ?
C19 C17 C18 O7 -15(3) . . . . ?
C19 C17 C18 O8 160.1(15) . . . . ?
C18 C17 C16 C14 175.0(15) . . . . ?
C18 C17 C19 C12 -175.2(14) . . . . ?
C20 C21 C22 C23 -177(2) . . . . ?
C20 C21 C27 C25 174(2) . . . . ?
C21 C22 C23 C24 -4(3) . . . . ?
C21 C22 C23 C28 -180(2) . . . . ?
C22 C21 C27 C25 -6(3) . . . . ?
C22 C23 C24 C25 6(3) . . . . ?
C22 C23 C28 N2 60(3) . . . . ?
C23 C24 C25 C26 175.6(19) . . . . ?
C23 C24 C25 C27 -9(3) . . . . ?
C24 C23 C28 N2 -116(3) . . . . ?
C24 C25 C26 O11 170.4(17) . . . . ?
C24 C25 C26 O12 -3(3) . . . . ?
C24 C25 C27 C21 8(3) . . . . ?
C26 C25 C27 C21 -176.1(18) . . . . ?
C27 C21 C22 C23 4(3) . . . . ?
C27 C25 C26 O11 -5(3) . . . . ?
C27 C25 C26 O12 -178(2) . . . . ?
C28 N2 C29 C29 90(3) . . . 7 ?
C28 N2 C30 C31 -169.4(19) . . . . ?
C28 C23 C24 C25 -177(2) . . . . ?
C29 N2 C28 C23 -151(2) . . . . ?
C29 N2 C30 C31 55(3) . . . . ?
C30 N2 C28 C23 72(3) . . . . ?
C30 N2 C29 C29 -135(3) . . . 7 ?
C34 C33 C32 C31 -176.6(16) . . . . ?
C37 C36 C35 C33 -172.1(16) . . . . ?
C38 C36 C35 C33 0.0 . . . . ?
C36 C38 C31 C30 -178.9(19) . . . . ?
C36 C38 C31 C32 0.0 . . . . ?
C36 C35 C33 C34 176.4(18) . . . . ?
C36 C35 C33 C32 0.0 . . . . ?
C35 C33 C32 C31 0.0 . . . . ?
C33 C32 C31 C30 179(2) . . . . ?
C33 C32 C31 C38 0.0 . . . . ?
C31 C38 C36 C37 172.6(16) . . . . ?
C31 C38 C36 C35 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.568 -0.392 -0.390 10075.5 2036.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
