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

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

data_ZJNU-99
_database_code_depnum_ccdc_archive 'CCDC 1907360'
loop_
_audit_author_name
_audit_author_address
'Yabing He'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2019-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[C22 H15 Cu2 N O11].5DMF.H2O'
_chemical_formula_sum            'C37 H52 Cu2 N6 O17'
_chemical_formula_weight         979.92

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'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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+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                   24.7465(12)
_cell_length_b                   33.4859(14)
_cell_length_c                   18.4434(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15283.3(12)
_cell_formula_units_Z            12
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    30025
_cell_measurement_theta_min      3
_cell_measurement_theta_max      65

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             6120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.610
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30025
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.267
_diffrn_reflns_theta_max         65.206
_diffrn_reflns_theta_full        65.206
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6892
_reflns_number_gt                4588
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1400P)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         6892
_refine_ls_number_parameters     285
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.2255
_refine_ls_wR_factor_gt          0.2074
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_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 0.5000 0.56073(3) 0.2500 0.0717(3) Uani 1 4 d S T P . .
Cu2 Cu 0.5000 0.63954(3) 0.2500 0.0820(4) Uani 1 4 d S T P . .
Cu3 Cu 0.71051(3) 0.76720(2) 0.46303(3) 0.0744(2) Uani 1 1 d . . . . .
O1 O 0.55677(12) 0.56728(7) 0.32498(15) 0.0805(7) Uani 1 1 d . . . . .
O2 O 0.55482(16) 0.63371(8) 0.3222(2) 0.1172(12) Uani 1 1 d . . . . .
O3 O 0.74867(15) 0.68393(8) 0.51654(18) 0.0946(9) Uani 1 1 d . . . . .
O4 O 0.68166(14) 0.71335(8) 0.45444(16) 0.0907(9) Uani 1 1 d . . . . .
O5 O 0.8126(3) 0.5616(3) 0.4708(9) 0.199(6) Uani 0.5 1 d . . P . .
O6 O 0.75654(15) 0.75585(10) 0.38071(15) 0.0924(9) Uani 1 1 d . . . . .
O7 O 0.82405(14) 0.72678(9) 0.44217(16) 0.0918(9) Uani 1 1 d . . . . .
O8 O 0.9130(7) 0.6152(5) 0.1825(13) 0.161(7) Uani 0.25 1 d D . P . .
O1W O 0.5000 0.49760(15) 0.2500 0.104(2) Uani 1 4 d S T P . .
H1WA H 0.5179 0.4885 0.2145 0.125 Uiso 0.25 1 d R U P . .
H1WB H 0.4681 0.4885 0.2500 0.125 Uiso 0.5 2 d R U P . .
O2W O 0.5000 0.70381(18) 0.2500 0.206(6) Uani 1 4 d S T P . .
H2WA H 0.4686 0.7109 0.2636 0.247 Uiso 0.25 1 d R U P . .
H2WB H 0.5000 0.7109 0.2059 0.247 Uiso 0.5 2 d R U P . .
O3W O 0.64847(17) 0.80181(17) 0.4107(2) 0.167(2) Uani 1 1 d . . . . .
H3WB H 0.6184 0.7974 0.4319 0.201 Uiso 1 1 d R U . . .
H3WA H 0.6454 0.7928 0.3671 0.201 Uiso 1 1 d R U . . .
N1 N 0.8056(2) 0.5000 0.5000 0.160(4) Uani 1 2 d S T P . .
N2 N 1.0000 0.6164(3) 0.1882(8) 0.132(5) Uani 0.5 2 d DS T P . .
C1 C 0.57346(19) 0.60035(11) 0.3445(3) 0.0851(11) Uani 1 1 d . . . . .
C2 C 0.6199(2) 0.60279(11) 0.3946(2) 0.0838(11) Uani 1 1 d . . . . .
C3 C 0.6475(2) 0.56904(11) 0.4167(3) 0.0879(12) Uani 1 1 d . . . . .
H3A H 0.6348 0.5436 0.4018 0.105 Uiso 1 1 calc R U . . .
C4 C 0.69381(19) 0.57132(12) 0.4608(3) 0.0841(11) Uani 1 1 d . . . . .
C5 C 0.7118(2) 0.60900(13) 0.4818(3) 0.0859(11) Uani 1 1 d . . . . .
H5A H 0.7433 0.6114 0.5110 0.103 Uiso 1 1 calc R U . . .
C6 C 0.6841(2) 0.64293(12) 0.4604(2) 0.0845(12) Uani 1 1 d . . . . .
C7 C 0.6391(2) 0.64010(12) 0.4177(2) 0.0872(12) Uani 1 1 d . . . . .
H7A H 0.6207 0.6637 0.4034 0.105 Uiso 1 1 calc R U . . .
C8 C 0.7064(2) 0.68338(13) 0.4787(2) 0.0851(12) Uani 1 1 d . . . . .
C9 C 0.72307(18) 0.53460(13) 0.4820(3) 0.0879(12) Uani 1 1 d . . . . .
C10 C 0.6968(2) 0.5000 0.5000 0.0794(15) Uani 1 2 d S T P . .
H10A H 0.6585 0.5000 0.5000 0.095 Uiso 1 2 calc R U P . .
C11 C 0.7800(2) 0.53433(17) 0.4818(5) 0.134(2) Uani 1 1 d . . . . .
H11A H 0.8000 0.5577 0.4681 0.161 Uiso 0.5 1 d R U P . .
C12 C 0.8688(4) 0.5000 0.5000 0.266(10) Uani 1 2 d S T P . .
H12A H 0.8820 0.4735 0.5141 0.400 Uiso 0.5 1 calc R U P . .
H12B H 0.8820 0.5065 0.4513 0.400 Uiso 0.5 1 calc R U P . .
H12C H 0.8820 0.5199 0.5346 0.400 Uiso 0.5 1 calc R U P . .
C13 C 0.8009(2) 0.73769(13) 0.3850(2) 0.0832(12) Uani 1 1 d . . . . .
C14 C 0.82836(19) 0.72732(12) 0.3145(2) 0.0805(11) Uani 1 1 d . . . . .
C15 C 0.8048(3) 0.73792(17) 0.2500 0.0791(15) Uani 1 2 d S T P . .
H15A H 0.7720 0.7527 0.2500 0.095 Uiso 1 2 calc R U P . .
C16 C 0.8760(2) 0.70501(14) 0.3146(2) 0.0926(13) Uani 1 1 d . . . . .
H16A H 0.8921 0.6975 0.3593 0.111 Uiso 1 1 calc R U . . .
C17 C 0.8999(3) 0.69373(19) 0.2500 0.0870(16) Uani 1 2 d S T P . .
C18 C 0.9506(4) 0.6709(2) 0.2354(5) 0.085(4) Uani 0.5 1 d . . P . .
C19 C 1.0000 0.6890(3) 0.2500 0.083(2) Uani 1 4 d S T P . .
H19A H 1.0000 0.7155 0.2699 0.100 Uiso 0.5 2 d R U P . .
C20 C 0.9525(5) 0.6337(3) 0.2044(6) 0.114(3) Uani 0.5 1 d D . P . .
H20A H 0.9193 0.6210 0.1903 0.137 Uiso 0.25 1 d R U P . .
C21 C 1.0000 0.5778(5) 0.1473(12) 0.183(10) Uani 0.5 2 d DS T P . .
H21A H 1.0373 0.5689 0.1396 0.275 Uiso 0.25 1 calc R U P . .
H21B H 0.9804 0.5575 0.1752 0.275 Uiso 0.25 1 calc R U P . .
H21C H 0.9823 0.5816 0.1003 0.275 Uiso 0.25 1 calc R 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
Cu1 O1 1.983(3) . ?
Cu1 O1 1.983(3) 3_655 ?
Cu1 O1 1.983(3) 12_655 ?
Cu1 O1 1.983(3) 10_556 ?
Cu1 O1W 2.114(5) . ?
Cu1 Cu2 2.6391(13) . ?
Cu2 O2 1.911(3) . ?
Cu2 O2 1.911(3) 3_655 ?
Cu2 O2 1.911(3) 12_655 ?
Cu2 O2 1.911(3) 10_556 ?
Cu2 O2W 2.152(6) . ?
Cu3 O6 1.936(3) . ?
Cu3 O4 1.946(3) . ?
Cu3 O7 1.957(3) 13_666 ?
Cu3 O3 1.960(3) 13_666 ?
Cu3 O3W 2.152(4) . ?
Cu3 Cu3 2.6473(11) 13_666 ?
O1 C1 1.236(4) . ?
O2 C1 1.276(5) . ?
O3 C8 1.257(5) . ?
O3 Cu3 1.960(3) 13_666 ?
O4 C8 1.258(5) . ?
O5 C11 1.234(10) . ?
O5 H11A 0.3416 . ?
O6 C13 1.258(6) . ?
O7 C13 1.253(5) . ?
O7 Cu3 1.957(3) 13_666 ?
O8 C20 1.227(15) . ?
O8 H20A 0.2888 . ?
O1W H1WA 0.8465 . ?
O1W H1WB 0.8463 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8467 . ?
O3W H3WB 0.8541 . ?
O3W H3WA 0.8627 . ?
N1 C11 1.354(6) . ?
N1 C11 1.354(6) 4_566 ?
N1 C12 1.565(11) . ?
N2 C20 1.345(13) . ?
N2 C20 1.345(13) 12_755 ?
N2 C21 1.497(15) . ?
C1 C2 1.477(6) . ?
C2 C3 1.381(6) . ?
C2 C7 1.403(5) . ?
C3 C4 1.408(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(6) . ?
C4 C9 1.480(6) . ?
C5 C6 1.385(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.367(6) . ?
C6 C8 1.501(6) . ?
C7 H7A 0.9500 . ?
C9 C10 1.369(5) . ?
C9 C11 1.410(7) . ?
C10 C9 1.369(5) 4_566 ?
C10 H10A 0.9500 . ?
C11 H11A 0.9602 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.508(6) . ?
C14 C15 1.372(5) . ?
C14 C16 1.396(7) . ?
C15 C14 1.372(5) 10_556 ?
C15 H15A 0.9500 . ?
C16 C17 1.382(6) . ?
C16 H16A 0.9500 . ?
C17 C16 1.382(6) 10_556 ?
C17 C18 1.494(11) . ?
C17 C18 1.494(11) 10_556 ?
C18 C18 0.54(2) 10_556 ?
C18 C20 1.371(13) . ?
C18 C19 1.391(10) . ?
C18 C20 1.670(14) 10_556 ?
C19 C18 1.391(10) 10_556 ?
C19 C18 1.391(10) 3_755 ?
C19 C18 1.391(10) 12_755 ?
C19 H19A 0.9599 . ?
C20 C18 1.670(14) 10_556 ?
C20 C20 1.68(2) 10_556 ?
C20 H20A 0.9601 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 167.31(14) . 3_655 ?
O1 Cu1 O1 90.19(17) . 12_655 ?
O1 Cu1 O1 88.41(17) 3_655 12_655 ?
O1 Cu1 O1 88.41(17) . 10_556 ?
O1 Cu1 O1 90.19(17) 3_655 10_556 ?
O1 Cu1 O1 167.31(14) 12_655 10_556 ?
O1 Cu1 O1W 96.34(7) . . ?
O1 Cu1 O1W 96.35(7) 3_655 . ?
O1 Cu1 O1W 96.35(7) 12_655 . ?
O1 Cu1 O1W 96.35(7) 10_556 . ?
O1 Cu1 Cu2 83.66(7) . . ?
O1 Cu1 Cu2 83.65(7) 3_655 . ?
O1 Cu1 Cu2 83.65(7) 12_655 . ?
O1 Cu1 Cu2 83.65(7) 10_556 . ?
O1W Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 168.25(17) . 3_655 ?
O2 Cu2 O2 90.5(3) . 12_655 ?
O2 Cu2 O2 88.3(3) 3_655 12_655 ?
O2 Cu2 O2 88.3(3) . 10_556 ?
O2 Cu2 O2 90.5(3) 3_655 10_556 ?
O2 Cu2 O2 168.25(17) 12_655 10_556 ?
O2 Cu2 O2W 95.87(9) . . ?
O2 Cu2 O2W 95.87(9) 3_655 . ?
O2 Cu2 O2W 95.87(9) 12_655 . ?
O2 Cu2 O2W 95.87(9) 10_556 . ?
O2 Cu2 Cu1 84.13(9) . . ?
O2 Cu2 Cu1 84.13(9) 3_655 . ?
O2 Cu2 Cu1 84.13(9) 12_655 . ?
O2 Cu2 Cu1 84.13(9) 10_556 . ?
O2W Cu2 Cu1 180.0 . . ?
O6 Cu3 O4 88.29(13) . . ?
O6 Cu3 O7 168.01(14) . 13_666 ?
O4 Cu3 O7 90.45(13) . 13_666 ?
O6 Cu3 O3 90.65(15) . 13_666 ?
O4 Cu3 O3 168.12(13) . 13_666 ?
O7 Cu3 O3 88.14(14) 13_666 13_666 ?
O6 Cu3 O3W 100.02(17) . . ?
O4 Cu3 O3W 101.59(18) . . ?
O7 Cu3 O3W 91.91(17) 13_666 . ?
O3 Cu3 O3W 90.24(18) 13_666 . ?
O6 Cu3 Cu3 83.34(10) . 13_666 ?
O4 Cu3 Cu3 84.81(10) . 13_666 ?
O7 Cu3 Cu3 84.67(10) 13_666 13_666 ?
O3 Cu3 Cu3 83.32(10) 13_666 13_666 ?
O3W Cu3 Cu3 172.80(17) . 13_666 ?
C1 O1 Cu1 122.6(3) . . ?
C1 O2 Cu2 124.8(3) . . ?
C8 O3 Cu3 123.2(3) . 13_666 ?
C8 O4 Cu3 122.1(3) . . ?
C11 O5 H11A 31.6 . . ?
C13 O6 Cu3 124.0(3) . . ?
C13 O7 Cu3 121.4(3) . 13_666 ?
C20 O8 H20A 20.0 . . ?
Cu1 O1W H1WA 111.0 . . ?
Cu1 O1W H1WB 111.0 . . ?
H1WA O1W H1WB 111.0 . . ?
Cu2 O2W H2WA 106.2 . . ?
Cu2 O2W H2WB 106.3 . . ?
H2WA O2W H2WB 101.8 . . ?
Cu3 O3W H3WB 108.8 . . ?
Cu3 O3W H3WA 107.1 . . ?
H3WB O3W H3WA 106.7 . . ?
C11 N1 C11 124.4(7) . 4_566 ?
C11 N1 C12 117.8(3) . . ?
C11 N1 C12 117.8(3) 4_566 . ?
C20 N2 C20 121.9(12) . 12_755 ?
C20 N2 C21 119.0(6) . . ?
C20 N2 C21 119.0(6) 12_755 . ?
O1 C1 O2 124.7(4) . . ?
O1 C1 C2 119.5(4) . . ?
O2 C1 C2 115.8(3) . . ?
C3 C2 C7 118.1(4) . . ?
C3 C2 C1 121.6(3) . . ?
C7 C2 C1 120.2(4) . . ?
C2 C3 C4 121.9(4) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 C9 121.4(4) . . ?
C3 C4 C9 120.4(4) . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 C8 119.5(4) . . ?
C5 C6 C8 119.6(4) . . ?
C6 C7 C2 120.8(4) . . ?
C6 C7 H7A 119.6 . . ?
C2 C7 H7A 119.6 . . ?
O3 C8 O4 126.2(4) . . ?
O3 C8 C6 116.4(4) . . ?
O4 C8 C6 117.4(4) . . ?
C10 C9 C11 118.0(5) . . ?
C10 C9 C4 122.4(4) . . ?
C11 C9 C4 119.6(4) . . ?
C9 C10 C9 123.4(6) . 4_566 ?
C9 C10 H10A 118.3 . . ?
C9 C10 H10A 118.3 4_566 . ?
O5 C11 N1 111.3(6) . . ?
O5 C11 C9 130.5(7) . . ?
N1 C11 C9 118.1(5) . . ?
O5 C11 H11A 10.7 . . ?
N1 C11 H11A 121.2 . . ?
C9 C11 H11A 120.7 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O6 126.4(4) . . ?
O7 C13 C14 116.9(4) . . ?
O6 C13 C14 116.7(4) . . ?
C15 C14 C16 119.8(4) . . ?
C15 C14 C13 119.8(4) . . ?
C16 C14 C13 120.2(4) . . ?
C14 C15 C14 120.4(6) . 10_556 ?
C14 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 10_556 . ?
C17 C16 C14 120.5(4) . . ?
C17 C16 H16A 119.8 . . ?
C14 C16 H16A 119.8 . . ?
C16 C17 C16 119.0(6) . 10_556 ?
C16 C17 C18 130.9(5) . . ?
C16 C17 C18 110.1(5) 10_556 . ?
C16 C17 C18 110.1(5) . 10_556 ?
C16 C17 C18 130.9(5) 10_556 10_556 ?
C18 C17 C18 20.8(8) . 10_556 ?
C18 C18 C20 114.6(6) 10_556 . ?
C18 C18 C19 78.8(4) 10_556 . ?
C20 C18 C19 116.5(9) . . ?
C18 C18 C17 79.6(4) 10_556 . ?
C20 C18 C17 124.6(9) . . ?
C19 C18 C17 118.7(7) . . ?
C18 C18 C20 48.2(5) 10_556 10_556 ?
C20 C18 C20 66.4(10) . 10_556 ?
C19 C18 C20 99.8(8) . 10_556 ?
C17 C18 C20 106.5(7) . 10_556 ?
C18 C19 C18 22.4(8) . 10_556 ?
C18 C19 C18 128.3(10) . 3_755 ?
C18 C19 C18 123.0(9) 10_556 3_755 ?
C18 C19 C18 123.0(9) . 12_755 ?
C18 C19 C18 128.3(10) 10_556 12_755 ?
C18 C19 C18 22.4(8) 3_755 12_755 ?
C18 C19 H19A 118.5 . . ?
C18 C19 H19A 109.2 10_556 . ?
C18 C19 H19A 109.2 3_755 . ?
C18 C19 H19A 118.5 12_755 . ?
O8 C20 C18 124.7(14) . . ?
O8 C20 N2 113.9(13) . . ?
C18 C20 N2 121.0(11) . . ?
O8 C20 C18 125.0(14) . 10_556 ?
C18 C20 C18 17.1(7) . 10_556 ?
N2 C20 C18 119.6(10) . 10_556 ?
O8 C20 C20 109.1(14) . 10_556 ?
C18 C20 C20 65.3(6) . 10_556 ?
N2 C20 C20 102.8(9) . 10_556 ?
C18 C20 C20 48.3(5) 10_556 10_556 ?
O8 C20 H20A 5.9 . . ?
C18 C20 H20A 119.1 . . ?
N2 C20 H20A 119.7 . . ?
C18 C20 H20A 119.1 10_556 . ?
C20 C20 H20A 105.7 10_556 . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         0.688
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.072



