# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_HNP-y
_database_code_depnum_ccdc_archive 'CCDC 2174338'
loop_
_audit_author_name
_audit_author_address
'Lingyi Shen'
;Guizhou Medical University
China
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '1(C41.06 H29.04 N5.01 O4.01)'
_chemical_formula_sum            'C41 H29 N5 O4'
_chemical_formula_weight         655.69
_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'
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                   8.865(4)
_cell_length_b                   12.406(5)
_cell_length_c                   14.817(6)
_cell_angle_alpha                84.607(18)
_cell_angle_beta                 86.15(2)
_cell_angle_gamma                86.94(2)
_cell_volume                     1616.8(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3464
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.9773
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2173
_diffrn_reflns_av_unetI/netI     0.1638
_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       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32683
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.613
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2319
_reflns_number_total             5675
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5675
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.3157
_refine_ls_R_factor_gt           0.1785
_refine_ls_restrained_S_all      1.244
_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          0.3989
_refine_ls_wR_factor_ref         0.4497
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.091) H2(0.083) H3(0.067) H7(0.087) H8(0.089) H10(0.111)
 H11(0.043) H13(0.061) H14(0.063) H15(0.072) H16(0.053) H20(0.052) H21(0.054)
 H22(0.043) H26(0.053) H27(0.078) H28(0.07) H29(0.057) H31(0.051) H34(0.097)
 H35(0.092) H37(0.084) H38(0.089) H39(0.085) H40(0.073) H1A(0.038) H3A(0.048)
 H1B(0.093) H2A(0.089)
 Fixed X: H1(1.0915) H2(1.1007) H3(0.9438) H7(0.572) H8(0.7093) H10(0.9028)
 H11(0.764) H13(0.7675) H14(0.7112) H15(0.4852) H16(0.3192) H20(-0.0902) H21(-
 0.2215) H22(-0.0838) H26(0.3881) H27(0.563) H28(0.7571) H29(0.7758)
 H31(0.7261) H34(0.5482) H35(0.6975) H37(0.8448) H38(0.9845) H39(0.9829)
 H40(0.8614) H3A(0.388) H1B(0.5436) H2A(0.5145)
 Fixed Y: H1(0.0453) H2(0.2266) H3(0.3037) H7(-0.0105) H8(-0.0734) H10(-
 0.0526) H11(0.3729) H13(0.5382) H14(0.72) H15(0.7734) H16(0.6463) H20(0.395)
 H21(0.25) H22(0.1039) H26(-0.1389) H27(-0.265) H28(-0.2115) H29(-0.0325)
 H31(0.1335) H34(0.5214) H35(0.5897) H37(0.5713) H38(0.4698) H39(0.2801)
 H40(0.2003) H3A(0.1192) H1B(0.2463) H2A(0.2589)
 Fixed Z: H1(0.2932) H2(0.3174) H3(0.4255) H7(0.6179) H8(0.5003) H10(0.3734)
 H11(0.5071) H13(0.5465) H14(0.5622) H15(0.6304) H16(0.6972) H20(0.6831)
 H21(0.7528) H22(0.8212) H26(0.7879) H27(0.8488) H28(0.9214) H29(0.9477)
 H31(0.991) H34(0.8506) H35(0.9424) H37(1.0756) H38(1.18) H39(1.1825)
 H40(1.0804) H3A(0.7647) H1B(0.6589) H2A(0.841)
;
_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
C1 C 1.0254(16) 0.0766(11) 0.3359(9) 0.076(4) Uani 0.998(10) 1 d . . P A 1
H1 H 1.0915 0.0453 0.2932 0.091 Uiso 0.998(10) 1 calc R . P A 1
C2 C 1.0309(14) 0.1839(11) 0.3518(8) 0.069(3) Uani 0.998(10) 1 d . . P A 1
H2 H 1.1007 0.2266 0.3174 0.083 Uiso 0.998(10) 1 calc R . P A 1
C3 C 0.9363(12) 0.2308(9) 0.4174(7) 0.056(3) Uani 0.998(10) 1 d . . P A 1
H3 H 0.9438 0.3037 0.4255 0.067 Uiso 0.998(10) 1 calc R . P A 1
C4 C 0.8279(12) 0.1690(8) 0.4726(7) 0.047(3) Uani 0.998(10) 1 d . . P A 1
C5 C 0.7228(10) 0.2149(7) 0.5401(6) 0.037(2) Uani 0.998(10) 1 d . . P A 1
C6 C 0.6254(12) 0.1446(8) 0.5974(7) 0.046(3) Uani 0.998(10) 1 d . . P A 1
C7 C 0.6312(14) 0.0371(9) 0.5805(9) 0.072(4) Uani 0.998(10) 1 d . . P A 1
H7 H 0.5720 -0.0105 0.6179 0.087 Uiso 0.998(10) 1 calc R . P A 1
C8 C 0.7189(16) -0.0018(9) 0.5121(9) 0.074(4) Uani 0.998(10) 1 d . . P A 1
H8 H 0.7093 -0.0734 0.5003 0.089 Uiso 0.998(10) 1 calc R . P A 1
C9 C 0.8234(12) 0.0597(9) 0.4580(8) 0.056(3) Uani 0.998(10) 1 d . . P A 1
C10 C 0.9160(18) 0.0179(12) 0.3867(10) 0.093(5) Uani 0.998(10) 1 d . . P A 1
H10 H 0.9028 -0.0526 0.3734 0.111 Uiso 0.998(10) 1 calc R . P A 1
C11 C 0.7050(10) 0.3273(7) 0.5466(6) 0.036(2) Uani 0.998(10) 1 d . . P A 1
H11 H 0.7640 0.3729 0.5071 0.043 Uiso 0.998(10) 1 calc R . P A 1
C12 C 0.5766(9) 0.4827(7) 0.6146(6) 0.035(2) Uani 1 1 d . . . . .
C13 C 0.6775(11) 0.5598(8) 0.5770(7) 0.051(3) Uani 1 1 d . . . . .
H13 H 0.7675 0.5382 0.5465 0.061 Uiso 1 1 calc R . . . .
C14 C 0.6429(11) 0.6685(8) 0.5854(8) 0.052(3) Uani 1 1 d . . . . .
H14 H 0.7112 0.7200 0.5622 0.063 Uiso 1 1 calc R . . . .
C15 C 0.5096(13) 0.6999(8) 0.6274(8) 0.060(3) Uani 1 1 d . . . . .
H15 H 0.4852 0.7734 0.6304 0.072 Uiso 1 1 calc R . . . .
C16 C 0.4084(11) 0.6240(7) 0.6661(7) 0.044(3) Uani 1 1 d . . . . .
H16 H 0.3192 0.6463 0.6972 0.053 Uiso 1 1 calc R . . . .
C17 C 0.4424(10) 0.5141(7) 0.6577(6) 0.035(2) Uani 1 1 d . . . . .
C18 C 0.2004(10) 0.4303(6) 0.6722(6) 0.033(2) Uani 1 1 d . . . . .
C19 C 0.1132(8) 0.3360(6) 0.7140(5) 0.027(2) Uani 1 1 d . . . . .
C20 C -0.0380(11) 0.3361(7) 0.7122(6) 0.043(2) Uani 1 1 d . . . . .
H20 H -0.0902 0.3950 0.6831 0.052 Uiso 1 1 calc R . . . .
C21 C -0.1166(11) 0.2499(7) 0.7529(6) 0.045(3) Uani 1 1 d . . . . .
H21 H -0.2215 0.2500 0.7528 0.054 Uiso 1 1 calc R . . . .
C22 C -0.0349(10) 0.1640(7) 0.7935(6) 0.036(2) Uani 1 1 d . . . . .
H22 H -0.0838 0.1039 0.8212 0.043 Uiso 1 1 calc R . . . .
C23 C 0.1165(10) 0.1673(6) 0.7931(6) 0.035(2) Uani 1 1 d . . . . .
C24 C 0.2136(10) 0.0743(7) 0.8320(7) 0.040(2) Uani 1 1 d . . . . .
C25 C 0.4708(10) -0.0083(7) 0.8380(7) 0.043(3) Uani 1 1 d . . . . .
C26 C 0.4639(10) -0.1172(8) 0.8217(7) 0.044(3) Uani 1 1 d . . . . .
H26 H 0.3881 -0.1389 0.7879 0.053 Uiso 1 1 calc R . . . .
C27 C 0.5704(14) -0.1919(8) 0.8564(8) 0.065(3) Uani 1 1 d . . . . .
H27 H 0.5630 -0.2650 0.8488 0.078 Uiso 1 1 calc R . . . .
C28 C 0.6841(12) -0.1602(8) 0.9006(8) 0.058(3) Uani 1 1 d . . . . .
H28 H 0.7571 -0.2115 0.9214 0.070 Uiso 1 1 calc R . . . .
C29 C 0.6962(11) -0.0531(7) 0.9164(7) 0.047(3) Uani 1 1 d . . . . .
H29 H 0.7758 -0.0325 0.9477 0.057 Uiso 1 1 calc R . . . .
C30 C 0.5854(10) 0.0245(6) 0.8841(6) 0.034(2) Uani 1 1 d . . . . .
C31 C 0.6692(11) 0.1787(7) 0.9511(6) 0.042(2) Uani 1 1 d . . . . .
H31 H 0.7261 0.1335 0.9910 0.051 Uiso 1 1 calc R . . . .
C32 C 0.6738(10) 0.2906(7) 0.9547(6) 0.035(2) Uani 1 1 d . . . . .
C33 C 0.5912(12) 0.3620(8) 0.8901(7) 0.048(3) Uani 1 1 d . . . . .
C34 C 0.6020(16) 0.4747(8) 0.8909(9) 0.081(4) Uani 1 1 d . . . . .
H34 H 0.5482 0.5214 0.8506 0.097 Uiso 1 1 calc R . . . .
C35 C 0.6868(15) 0.5152(9) 0.9477(9) 0.077(4) Uani 1 1 d . . . . .
H35 H 0.6975 0.5897 0.9424 0.092 Uiso 1 1 calc R . . A .
C36 C 0.7645(13) 0.4495(9) 1.0181(8) 0.056(3) Uani 0.998(10) 1 d . . P A 1
C37 C 0.8464(14) 0.4961(10) 1.0777(8) 0.070(4) Uani 0.998(10) 1 d . . P A 1
H37 H 0.8448 0.5713 1.0756 0.084 Uiso 0.998(10) 1 calc R . P A 1
C38 C 0.9297(15) 0.4371(11) 1.1396(8) 0.074(4) Uani 0.998(10) 1 d . . P A 1
H38 H 0.9845 0.4698 1.1800 0.089 Uiso 0.998(10) 1 calc R . P A 1
C39 C 0.9294(14) 0.3233(11) 1.1396(8) 0.071(4) Uani 0.998(10) 1 d . . P A 1
H39 H 0.9829 0.2801 1.1825 0.085 Uiso 0.998(10) 1 calc R . P A 1
C40 C 0.8544(13) 0.2754(9) 1.0799(7) 0.061(3) Uani 0.998(10) 1 d . . P A 1
H40 H 0.8614 0.2003 1.0804 0.073 Uiso 0.998(10) 1 calc R . P A 1
C41 C 0.7638(11) 0.3374(8) 1.0155(6) 0.044(3) Uani 0.998(10) 1 d . . P A 1
N1 N 0.3408(8) 0.4346(5) 0.6932(5) 0.0321(19) Uani 1 1 d . . . . .
H1A H 0.388(10) 0.394(7) 0.722(6) 0.038 Uiso 1 1 d R . . . .
N2 N 0.1956(8) 0.2523(6) 0.7518(5) 0.0364(19) Uani 1 1 d . . . . .
N3 N 0.3581(8) 0.0698(5) 0.8057(5) 0.040(2) Uani 1 1 d . U . . .
H3A H 0.3880 0.1192 0.7647 0.048 Uiso 1 1 calc R . . . .
N4 N 0.5909(9) 0.1347(6) 0.8957(5) 0.041(2) Uani 1 1 d . . . . .
N5 N 0.6093(8) 0.3709(6) 0.6057(5) 0.0364(19) Uani 1 1 d . . . . .
O1 O 0.5347(8) 0.1809(5) 0.6586(5) 0.062(2) Uani 1 1 d . . . . .
H1B H 0.5436 0.2463 0.6589 0.093 Uiso 1 1 calc R . . A .
O2 O 0.5104(8) 0.3253(5) 0.8340(5) 0.060(2) Uani 1 1 d . . . . .
H2A H 0.5145 0.2589 0.8410 0.089 Uiso 1 1 calc R . . . .
O3 O 0.1557(8) 0.0061(6) 0.8885(5) 0.062(2) Uani 1 1 d . . . . .
O4 O 0.1351(8) 0.4991(5) 0.6170(5) 0.058(2) 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
C1 H1 0.9300 . ?
C1 C2 1.378(17) . ?
C1 C10 1.383(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.426(14) . ?
C4 C5 1.455(13) . ?
C4 C9 1.396(14) . ?
C5 C6 1.438(13) . ?
C5 C11 1.407(12) . ?
C6 C7 1.377(14) . ?
C6 O1 1.270(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.346(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.394(16) . ?
C9 C10 1.414(17) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 N5 1.311(11) . ?
C12 C13 1.396(12) . ?
C12 C17 1.367(12) . ?
C12 N5 1.418(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.354(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.396(12) . ?
C17 N1 1.412(11) . ?
C18 C19 1.498(11) . ?
C18 N1 1.309(11) . ?
C18 O4 1.269(10) . ?
C19 C20 1.343(11) . ?
C19 N2 1.338(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.345(12) . ?
C23 C24 1.497(12) . ?
C23 N2 1.370(10) . ?
C24 N3 1.313(11) . ?
C24 O3 1.239(10) . ?
C25 C26 1.400(13) . ?
C25 C30 1.361(12) . ?
C25 N3 1.429(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.335(15) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(14) . ?
C29 H29 0.9300 . ?
C29 C30 1.413(12) . ?
C30 N4 1.399(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.396(12) . ?
C31 N4 1.287(12) . ?
C32 C33 1.451(12) . ?
C32 C41 1.425(13) . ?
C33 C34 1.408(14) . ?
C33 O2 1.264(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.315(16) . ?
C35 H35 0.9300 . ?
C35 C36 1.450(14) . ?
C36 C37 1.366(15) . ?
C36 C41 1.396(14) . ?
C37 H37 0.9300 . ?
C37 C38 1.353(16) . ?
C38 H38 0.9300 . ?
C38 C39 1.412(17) . ?
C39 H39 0.9300 . ?
C39 C40 1.341(15) . ?
C40 H40 0.9300 . ?
C40 C41 1.430(13) . ?
N1 H1A 0.75(9) . ?
N3 H3A 0.8600 . ?
O1 H1B 0.8200 . ?
O2 H2A 0.8200 . ?

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
C2 C1 H1 121.9 . . ?
C2 C1 C10 116.3(12) . . ?
C10 C1 H1 121.9 . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.5(12) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(11) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 123.4(9) . . ?
C9 C4 C3 116.7(10) . . ?
C9 C4 C5 119.9(9) . . ?
C6 C5 C4 119.4(8) . . ?
C11 C5 C4 122.0(8) . . ?
C11 C5 C6 118.5(9) . . ?
C7 C6 C5 116.9(10) . . ?
O1 C6 C5 121.4(9) . . ?
O1 C6 C7 121.7(10) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 C6 122.8(11) . . ?
C8 C7 H7 118.6 . . ?
C7 C8 H8 118.3 . . ?
C7 C8 C9 123.3(11) . . ?
C9 C8 H8 118.3 . . ?
C4 C9 C10 119.6(11) . . ?
C8 C9 C4 117.3(10) . . ?
C8 C9 C10 123.0(12) . . ?
C1 C10 C9 123.3(13) . . ?
C1 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C5 C11 H11 118.4 . . ?
N5 C11 C5 123.2(8) . . ?
N5 C11 H11 118.4 . . ?
C13 C12 N5 120.5(8) . . ?
C17 C12 C13 120.5(8) . . ?
C17 C12 N5 119.0(8) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(9) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(9) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(10) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(10) . . ?
C17 C16 H16 120.4 . . ?
C12 C17 C16 119.5(8) . . ?
C12 C17 N1 119.4(8) . . ?
C16 C17 N1 121.1(8) . . ?
N1 C18 C19 117.5(7) . . ?
O4 C18 C19 118.3(8) . . ?
O4 C18 N1 124.2(7) . . ?
C20 C19 C18 121.4(7) . . ?
N2 C19 C18 115.9(7) . . ?
N2 C19 C20 122.7(8) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(8) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 121.2 . . ?
C22 C21 C20 117.7(9) . . ?
C22 C21 H21 121.2 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.5(8) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 122.4(8) . . ?
C22 C23 N2 123.1(8) . . ?
N2 C23 C24 114.3(8) . . ?
N3 C24 C23 118.1(8) . . ?
O3 C24 C23 119.1(8) . . ?
O3 C24 N3 122.8(8) . . ?
C26 C25 N3 120.2(9) . . ?
C30 C25 C26 120.5(8) . . ?
C30 C25 N3 119.3(8) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.3(10) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(10) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.7(9) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(9) . . ?
C30 C29 H29 120.6 . . ?
C25 C30 C29 119.2(8) . . ?
C25 C30 N4 118.5(8) . . ?
N4 C30 C29 122.4(9) . . ?
C32 C31 H31 118.2 . . ?
N4 C31 H31 118.2 . . ?
N4 C31 C32 123.7(8) . . ?
C31 C32 C33 118.6(8) . . ?
C31 C32 C41 122.6(8) . . ?
C41 C32 C33 118.6(8) . . ?
C34 C33 C32 118.5(10) . . ?
O2 C33 C32 121.6(8) . . ?
O2 C33 C34 119.9(9) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(10) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 118.3 . . ?
C34 C35 C36 123.4(10) . . ?
C36 C35 H35 118.3 . . ?
C37 C36 C35 121.0(11) . . ?
C37 C36 C41 122.2(10) . . ?
C41 C36 C35 116.4(10) . . ?
C36 C37 H37 118.7 . . ?
C38 C37 C36 122.5(12) . . ?
C38 C37 H37 118.7 . . ?
C37 C38 H38 121.7 . . ?
C37 C38 C39 116.6(12) . . ?
C39 C38 H38 121.7 . . ?
C38 C39 H39 118.9 . . ?
C40 C39 C38 122.1(11) . . ?
C40 C39 H39 118.9 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.4(11) . . ?
C41 C40 H40 119.3 . . ?
C32 C41 C40 123.8(9) . . ?
C36 C41 C32 121.2(8) . . ?
C36 C41 C40 115.0(10) . . ?
C17 N1 H1A 105(7) . . ?
C18 N1 C17 125.7(7) . . ?
C18 N1 H1A 129(7) . . ?
C19 N2 C23 116.3(7) . . ?
C24 N3 C25 126.9(7) . . ?
C24 N3 H3A 116.6 . . ?
C25 N3 H3A 116.6 . . ?
C31 N4 C30 127.7(8) . . ?
C11 N5 C12 127.7(7) . . ?
C6 O1 H1B 109.5 . . ?
C33 O2 H2A 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
C1 C2 C3 C4 0.4(17) . . . . ?
C2 C1 C10 C9 -6(2) . . . . ?
C2 C3 C4 C5 -177.9(9) . . . . ?
C2 C3 C4 C9 0.8(14) . . . . ?
C3 C4 C5 C6 -175.2(9) . . . . ?
C3 C4 C5 C11 9.7(14) . . . . ?
C3 C4 C9 C8 179.4(10) . . . . ?
C3 C4 C9 C10 -4.5(15) . . . . ?
C4 C5 C6 C7 -4.1(14) . . . . ?
C4 C5 C6 O1 178.3(9) . . . . ?
C4 C5 C11 N5 178.8(8) . . . . ?
C4 C9 C10 C1 8(2) . . . . ?
C5 C4 C9 C8 -1.9(15) . . . . ?
C5 C4 C9 C10 174.2(10) . . . . ?
C5 C6 C7 C8 -2.2(18) . . . . ?
C5 C11 N5 C12 -176.1(8) . . . . ?
C6 C5 C11 N5 3.6(14) . . . . ?
C6 C7 C8 C9 7(2) . . . . ?
C7 C8 C9 C4 -4.6(18) . . . . ?
C7 C8 C9 C10 179.4(13) . . . . ?
C8 C9 C10 C1 -176.5(13) . . . . ?
C9 C4 C5 C6 6.1(14) . . . . ?
C9 C4 C5 C11 -169.0(9) . . . . ?
C10 C1 C2 C3 2.2(18) . . . . ?
C11 C5 C6 C7 171.2(10) . . . . ?
C11 C5 C6 O1 -6.5(14) . . . . ?
C12 C13 C14 C15 -2.1(16) . . . . ?
C12 C17 N1 C18 -122.6(10) . . . . ?
C13 C12 C17 C16 -1.6(13) . . . . ?
C13 C12 C17 N1 178.5(8) . . . . ?
C13 C12 N5 C11 -19.3(14) . . . . ?
C13 C14 C15 C16 2.8(16) . . . . ?
C14 C15 C16 C17 -2.9(15) . . . . ?
C15 C16 C17 C12 2.3(13) . . . . ?
C15 C16 C17 N1 -177.8(8) . . . . ?
C16 C17 N1 C18 57.5(13) . . . . ?
C17 C12 C13 C14 1.5(14) . . . . ?
C17 C12 N5 C11 158.4(9) . . . . ?
C18 C19 C20 C21 -178.4(9) . . . . ?
C18 C19 N2 C23 177.7(7) . . . . ?
C19 C18 N1 C17 177.0(8) . . . . ?
C19 C20 C21 C22 -1.2(14) . . . . ?
C20 C19 N2 C23 -3.1(13) . . . . ?
C20 C21 C22 C23 0.7(14) . . . . ?
C21 C22 C23 C24 -176.9(9) . . . . ?
C21 C22 C23 N2 -1.5(14) . . . . ?
C22 C23 C24 N3 159.9(9) . . . . ?
C22 C23 C24 O3 -21.3(15) . . . . ?
C22 C23 N2 C19 2.6(13) . . . . ?
C23 C24 N3 C25 176.4(9) . . . . ?
C24 C23 N2 C19 178.4(8) . . . . ?
C25 C26 C27 C28 -3.7(17) . . . . ?
C25 C30 N4 C31 164.9(10) . . . . ?
C26 C25 C30 C29 -0.9(14) . . . . ?
C26 C25 C30 N4 177.6(8) . . . . ?
C26 C25 N3 C24 65.6(14) . . . . ?
C26 C27 C28 C29 2.5(18) . . . . ?
C27 C28 C29 C30 -0.4(17) . . . . ?
C28 C29 C30 C25 -0.4(14) . . . . ?
C28 C29 C30 N4 -178.8(9) . . . . ?
C29 C30 N4 C31 -16.6(15) . . . . ?
C30 C25 C26 C27 3.0(15) . . . . ?
C30 C25 N3 C24 -115.0(11) . . . . ?
C31 C32 C33 C34 -176.9(10) . . . . ?
C31 C32 C33 O2 3.3(15) . . . . ?
C31 C32 C41 C36 -179.2(10) . . . . ?
C31 C32 C41 C40 -1.8(15) . . . . ?
C32 C31 N4 C30 176.4(9) . . . . ?
C32 C33 C34 C35 1(2) . . . . ?
C33 C32 C41 C36 4.8(14) . . . . ?
C33 C32 C41 C40 -177.7(10) . . . . ?
C33 C34 C35 C36 -5(2) . . . . ?
C34 C35 C36 C37 -177.4(14) . . . . ?
C34 C35 C36 C41 9(2) . . . . ?
C35 C36 C37 C38 -174.7(12) . . . . ?
C35 C36 C41 C32 -8.5(15) . . . . ?
C35 C36 C41 C40 173.8(10) . . . . ?
C36 C37 C38 C39 0.4(19) . . . . ?
C37 C36 C41 C32 178.0(10) . . . . ?
C37 C36 C41 C40 0.3(16) . . . . ?
C37 C38 C39 C40 2.0(19) . . . . ?
C38 C39 C40 C41 -3.3(19) . . . . ?
C39 C40 C41 C32 -175.6(11) . . . . ?
C39 C40 C41 C36 2.0(16) . . . . ?
C41 C32 C33 C34 -0.8(15) . . . . ?
C41 C32 C33 O2 179.4(9) . . . . ?
C41 C36 C37 C38 -2(2) . . . . ?
N1 C18 C19 C20 165.7(9) . . . . ?
N1 C18 C19 N2 -15.2(12) . . . . ?
N2 C19 C20 C21 2.5(14) . . . . ?
N2 C23 C24 N3 -15.8(13) . . . . ?
N2 C23 C24 O3 163.0(9) . . . . ?
N3 C25 C26 C27 -177.6(9) . . . . ?
N3 C25 C30 C29 179.6(8) . . . . ?
N3 C25 C30 N4 -1.9(13) . . . . ?
N4 C31 C32 C33 -2.8(15) . . . . ?
N4 C31 C32 C41 -178.7(9) . . . . ?
N5 C12 C13 C14 179.2(9) . . . . ?
N5 C12 C17 C16 -179.4(8) . . . . ?
N5 C12 C17 N1 0.7(12) . . . . ?
O1 C6 C7 C8 175.4(12) . . . . ?
O2 C33 C34 C35 -179.1(13) . . . . ?
O3 C24 N3 C25 -2.3(16) . . . . ?
O4 C18 C19 C20 -16.1(13) . . . . ?
O4 C18 C19 N2 163.0(8) . . . . ?
O4 C18 N1 C17 -1.1(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_HNP-r
_database_code_depnum_ccdc_archive 'CCDC 2174339'
loop_
_audit_author_name
_audit_author_address
'Lingyi Shen'
;Guizhou Medical University
China
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H29 N5 O4'
_chemical_formula_sum            'C41 H29 N5 O4'
_chemical_formula_weight         655.69
_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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.257(3)
_cell_length_b                   15.436(3)
_cell_length_c                   13.494(3)
_cell_angle_alpha                90
_cell_angle_beta                 122.871(4)
_cell_angle_gamma                90
_cell_volume                     3194.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3860
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9849
_exptl_absorpt_correction_T_min  0.9735
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12239
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.639
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1397
_reflns_number_total             2818
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2818
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      0.937
_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)+(0.0549P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1409
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Riding coordinates:
 N2(H2), O1(H1)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C6(H6), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24),
 C25(H25), C26(H26), C27(H27), C37(H37), C38(H38)
;
_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
C1 C -0.1095(3) 0.7970(3) 0.0207(4) 0.0992(15) Uani 1 1 d . . . . .
H1A H -0.1307 0.8532 0.0001 0.119 Uiso 1 1 calc R . . . .
C2 C -0.1657(3) 0.7287(3) -0.0251(4) 0.0862(12) Uani 1 1 d . . . . .
H2A H -0.2251 0.7386 -0.0773 0.103 Uiso 1 1 calc R . . . .
C3 C -0.1347(2) 0.6436(2) 0.0061(3) 0.0578(9) Uani 1 1 d . . . . .
C4 C -0.0443(2) 0.62789(18) 0.0834(3) 0.0474(8) Uani 1 1 d . . . . .
C5 C -0.01444(18) 0.53966(17) 0.1122(2) 0.0386(7) Uani 1 1 d . . . . .
C6 C 0.07587(19) 0.51965(18) 0.1918(2) 0.0458(8) Uani 1 1 d . . . . .
H6 H 0.1153 0.5651 0.2271 0.055 Uiso 1 1 calc R . . . .
C7 C 0.1944(2) 0.42213(18) 0.2957(2) 0.0452(8) Uani 1 1 d . . . . .
C8 C 0.2147(2) 0.33793(19) 0.3391(3) 0.0481(8) Uani 1 1 d . . . . .
C9 C 0.1463(2) 0.19397(19) 0.2864(3) 0.0577(9) Uani 1 1 d . . . . .
C10 C 0.0684(2) 0.14507(18) 0.2655(3) 0.0554(9) Uani 1 1 d . . . . .
C18 C 0.0111(2) 0.6999(2) 0.1270(3) 0.0638(10) Uani 1 1 d . . . . .
H18 H 0.0708 0.6913 0.1770 0.077 Uiso 1 1 calc R . . . .
C19 C -0.0205(3) 0.7828(2) 0.0980(4) 0.0859(13) Uani 1 1 d . . . . .
H19 H 0.0175 0.8296 0.1299 0.103 Uiso 1 1 calc R . . . .
C21 C -0.1923(2) 0.5726(2) -0.0385(3) 0.0628(10) Uani 1 1 d . . . . .
H21 H -0.2517 0.5832 -0.0890 0.075 Uiso 1 1 calc R . . . .
C22 C -0.1649(2) 0.4898(2) -0.0111(3) 0.0573(9) Uani 1 1 d . . . . .
H22 H -0.2050 0.4446 -0.0421 0.069 Uiso 1 1 calc R . . . .
C23 C -0.0754(2) 0.47243(18) 0.0647(2) 0.0449(8) Uani 1 1 d . . . . .
C24 C 0.3012(2) 0.3130(2) 0.4151(3) 0.0629(9) Uani 1 1 d . . . . .
H24 H 0.3147 0.2565 0.4435 0.075 Uiso 1 1 calc R . . . .
C25 C 0.3667(2) 0.3724(3) 0.4481(3) 0.0693(10) Uani 1 1 d . . . . .
H25 H 0.4246 0.3561 0.4994 0.083 Uiso 1 1 calc R . . . .
C26 C 0.3469(2) 0.4557(2) 0.4056(3) 0.0684(10) Uani 1 1 d . . . . .
H26 H 0.3916 0.4956 0.4285 0.082 Uiso 1 1 calc R . . . .
C27 C 0.2616(2) 0.4807(2) 0.3292(3) 0.0562(9) Uani 1 1 d . . . . .
H27 H 0.2490 0.5371 0.3001 0.067 Uiso 1 1 calc R . . . .
C37 C 0.0699(3) 0.05530(19) 0.2640(3) 0.0743(11) Uani 1 1 d . . . . .
H37 H 0.1174 0.0259 0.2723 0.089 Uiso 1 1 calc R . . . .
C38 C 0.0000 0.0109(3) 0.2500 0.0839(18) Uani 1 2 d S T P . .
H38 H 0.0000 -0.0493 0.2500 0.101 Uiso 1 2 calc RS T P . .
N1 N 0.10504(15) 0.44153(14) 0.21677(19) 0.0441(6) Uani 1 1 d . . . . .
N2 N 0.14597(16) 0.27938(14) 0.3077(2) 0.0529(7) Uani 1 1 d . . . . .
H2 H 0.0998 0.3000 0.3014 0.064 Uiso 1 1 d R . . . .
N3 N 0.0000 0.1900(2) 0.2500 0.0514(9) Uani 1 2 d S T P . .
O1 O -0.05252(13) 0.38919(11) 0.08851(17) 0.0578(6) Uani 1 1 d . . . . .
H1 H 0.0006 0.3855 0.1336 0.087 Uiso 1 1 d R . . . .
O3 O 0.20513(16) 0.15720(13) 0.2853(2) 0.0783(8) 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
C1 H1A 0.9300 . ?
C1 C2 1.363(5) . ?
C1 C19 1.391(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.402(4) . ?
C3 C4 1.416(4) . ?
C3 C21 1.407(4) . ?
C4 C5 1.440(4) . ?
C4 C18 1.399(4) . ?
C5 C6 1.430(4) . ?
C5 C23 1.397(4) . ?
C6 H6 0.9300 . ?
C6 N1 1.287(3) . ?
C7 C8 1.391(4) . ?
C7 C27 1.388(4) . ?
C7 N1 1.414(3) . ?
C8 C24 1.392(4) . ?
C8 N2 1.412(3) . ?
C9 C10 1.496(4) . ?
C9 N2 1.350(3) . ?
C9 O3 1.221(3) . ?
C10 C37 1.386(4) . ?
C10 N3 1.343(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(4) . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.348(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.405(4) . ?
C23 O1 1.335(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(4) . ?
C27 H27 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.368(4) . ?
C38 C37 1.368(4) 2 ?
C38 H38 0.9300 . ?
N2 H2 0.8603 . ?
N3 C10 1.343(3) 2 ?
O1 H1 0.8204 . ?

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
C2 C1 H1A 119.9 . . ?
C2 C1 C19 120.3(4) . . ?
C19 C1 H1A 119.9 . . ?
C1 C2 H2A 119.8 . . ?
C1 C2 C3 120.4(4) . . ?
C3 C2 H2A 119.8 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 C21 121.0(4) . . ?
C21 C3 C4 118.9(3) . . ?
C3 C4 C5 118.7(3) . . ?
C18 C4 C3 117.5(3) . . ?
C18 C4 C5 123.9(3) . . ?
C6 C5 C4 121.3(3) . . ?
C23 C5 C4 119.2(3) . . ?
C23 C5 C6 119.4(3) . . ?
C5 C6 H6 118.5 . . ?
N1 C6 C5 122.9(3) . . ?
N1 C6 H6 118.5 . . ?
C8 C7 N1 116.7(3) . . ?
C27 C7 C8 119.1(3) . . ?
C27 C7 N1 124.2(3) . . ?
C7 C8 C24 120.3(3) . . ?
C7 C8 N2 118.8(3) . . ?
C24 C8 N2 120.9(3) . . ?
N2 C9 C10 114.8(3) . . ?
O3 C9 C10 121.0(3) . . ?
O3 C9 N2 124.2(3) . . ?
C37 C10 C9 118.9(3) . . ?
N3 C10 C9 118.5(3) . . ?
N3 C10 C37 122.6(3) . . ?
C4 C18 H18 119.1 . . ?
C19 C18 C4 121.7(3) . . ?
C19 C18 H18 119.1 . . ?
C1 C19 H19 120.0 . . ?
C18 C19 C1 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C3 C21 H21 118.6 . . ?
C22 C21 C3 122.8(3) . . ?
C22 C21 H21 118.6 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C5 C23 C22 121.0(3) . . ?
O1 C23 C5 122.5(3) . . ?
O1 C23 C22 116.6(3) . . ?
C8 C24 H24 120.2 . . ?
C25 C24 C8 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C7 C27 H27 119.9 . . ?
C26 C27 C7 120.1(3) . . ?
C26 C27 H27 119.9 . . ?
C10 C37 H37 120.7 . . ?
C38 C37 C10 118.6(4) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 C37 119.9(5) 2 . ?
C37 C38 H38 120.1 2 . ?
C37 C38 H38 120.1 . . ?
C6 N1 C7 122.7(3) . . ?
C8 N2 H2 117.1 . . ?
C9 N2 C8 125.6(3) . . ?
C9 N2 H2 117.2 . . ?
C10 N3 C10 117.7(4) 2 . ?
C23 O1 H1 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
C1 C2 C3 C4 -1.4(5) . . . . ?
C1 C2 C3 C21 178.6(3) . . . . ?
C2 C1 C19 C18 1.0(6) . . . . ?
C2 C3 C4 C5 -179.1(3) . . . . ?
C2 C3 C4 C18 0.6(4) . . . . ?
C2 C3 C21 C22 179.7(3) . . . . ?
C3 C4 C5 C6 -178.6(3) . . . . ?
C3 C4 C5 C23 -1.0(4) . . . . ?
C3 C4 C18 C19 1.0(4) . . . . ?
C3 C21 C22 C23 -0.2(5) . . . . ?
C4 C3 C21 C22 -0.3(5) . . . . ?
C4 C5 C6 N1 -177.9(2) . . . . ?
C4 C5 C23 C22 0.4(4) . . . . ?
C4 C5 C23 O1 -179.3(2) . . . . ?
C4 C18 C19 C1 -1.8(5) . . . . ?
C5 C4 C18 C19 -179.3(3) . . . . ?
C5 C6 N1 C7 -179.9(2) . . . . ?
C6 C5 C23 C22 178.1(3) . . . . ?
C6 C5 C23 O1 -1.6(4) . . . . ?
C7 C8 C24 C25 0.6(4) . . . . ?
C7 C8 N2 C9 143.6(3) . . . . ?
C8 C7 C27 C26 -0.8(4) . . . . ?
C8 C7 N1 C6 163.5(3) . . . . ?
C8 C24 C25 C26 -0.5(5) . . . . ?
C9 C10 C37 C38 177.2(2) . . . . ?
C9 C10 N3 C10 -178.3(3) . . . 2 ?
C10 C9 N2 C8 174.7(3) . . . . ?
C10 C37 C38 C37 1.0(2) . . . 2 ?
C18 C4 C5 C6 1.7(4) . . . . ?
C18 C4 C5 C23 179.4(3) . . . . ?
C19 C1 C2 C3 0.6(6) . . . . ?
C21 C3 C4 C5 0.9(4) . . . . ?
C21 C3 C4 C18 -179.4(3) . . . . ?
C21 C22 C23 C5 0.2(4) . . . . ?
C21 C22 C23 O1 180.0(3) . . . . ?
C23 C5 C6 N1 4.5(4) . . . . ?
C24 C8 N2 C9 -38.5(4) . . . . ?
C24 C25 C26 C27 -0.2(5) . . . . ?
C25 C26 C27 C7 0.9(5) . . . . ?
C27 C7 C8 C24 0.0(4) . . . . ?
C27 C7 C8 N2 178.0(2) . . . . ?
C27 C7 N1 C6 -18.1(4) . . . . ?
C37 C10 N3 C10 1.1(2) . . . 2 ?
N1 C7 C8 C24 178.6(2) . . . . ?
N1 C7 C8 N2 -3.5(4) . . . . ?
N1 C7 C27 C26 -179.2(3) . . . . ?
N2 C8 C24 C25 -177.3(3) . . . . ?
N2 C9 C10 C37 -168.5(3) . . . . ?
N2 C9 C10 N3 10.9(4) . . . . ?
N3 C10 C37 C38 -2.2(4) . . . . ?
O3 C9 C10 C37 10.4(5) . . . . ?
O3 C9 C10 N3 -170.2(3) . . . . ?
O3 C9 N2 C8 -4.2(5) . . . . ?

_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_HNP-Cu
_database_code_depnum_ccdc_archive 'CCDC 2174340'
loop_
_audit_author_name
_audit_author_address
'Lingyi Shen'
;Guizhou Medical University
China
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H32 Cu2 N6 O5'
_chemical_formula_sum            'C44 H32 Cu2 N6 O5'
_chemical_formula_weight         851.83
_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'
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'
Cu Cu 0.3201 1.2651 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   24.656(6)
_cell_length_b                   7.0427(15)
_cell_length_c                   42.311(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7347(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5368
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            68199
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.537
_diffrn_ambient_temperature      301.72
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.976
_reflns_Friedel_fraction_full    0.952
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                8763
_reflns_number_total             12126
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.127
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         12126
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.062
_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)+(0.1073P)²+2.5540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1794
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.57743
 0.42257
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C16(H16),
 C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C26(H26), C27(H27), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C40(H40),
 C41(H41), C42(H42), C43(H43), C45(H45), C48(H48), C49(H49), C50(H50), C51(H51),
  C53(H53), C54(H54), C57(H57), C58(H58), C59(H59), C60(H60), C65(H65),
 C70(H70), C71(H71), C72(H72), C73(H73), C75(H75), C76(H76), C77(H77), C79(H79),
  C80(H80), C81(H81), C82(H82), C84(H84), C85(H85), C86(H86)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C)
;
_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
C1 C 0.6260(5) 0.6054(19) 0.3508(3) 0.047(3) Uani 1 1 d . . . . .
C2 C 0.6505(5) 0.6202(18) 0.3802(3) 0.042(3) Uani 1 1 d . . . . .
C3 C 0.7059(5) 0.589(2) 0.3838(4) 0.060(4) Uani 1 1 d . . . . .
H3 H 0.7220 0.5961 0.4037 0.071 Uiso 1 1 calc R . . . .
C4 C 0.7358(6) 0.549(2) 0.3579(4) 0.069(4) Uani 1 1 d . . . . .
H4 H 0.7731 0.5332 0.3599 0.083 Uiso 1 1 calc R . . . .
C5 C 0.7125(6) 0.529(2) 0.3289(4) 0.068(4) Uani 1 1 d . . . . .
H5 H 0.7339 0.4977 0.3115 0.082 Uiso 1 1 calc R . . . .
C6 C 0.6575(5) 0.557(2) 0.3249(3) 0.050(3) Uani 1 1 d . . . . .
H6 H 0.6417 0.5431 0.3051 0.060 Uiso 1 1 calc R . . . .
C7 C 0.6275(6) 0.716(2) 0.4332(4) 0.056(4) Uani 1 1 d . . . . .
C8 C 0.5785(6) 0.746(2) 0.4538(4) 0.049(4) Uani 1 1 d . . . . .
C9 C 0.4823(7) 0.7452(19) 0.4562(3) 0.045(4) Uani 1 1 d . . . . .
C10 C 0.4835(6) 0.793(2) 0.4877(3) 0.054(4) Uani 1 1 d . . . . .
H10 H 0.4512 0.8091 0.4988 0.064 Uiso 1 1 calc R . . . .
C11 C 0.5328(6) 0.817(2) 0.5030(3) 0.061(4) Uani 1 1 d . . . . .
H11 H 0.5342 0.8522 0.5242 0.074 Uiso 1 1 calc R . . . .
C12 C 0.5795(6) 0.788(2) 0.4859(3) 0.056(4) Uani 1 1 d . . . . .
H12 H 0.6128 0.7975 0.4961 0.067 Uiso 1 1 calc R . . . .
C13 C 0.2844(6) 1.288(2) 0.6431(3) 0.042(3) Uani 1 1 d . . . . .
C14 C 0.3852(5) 0.488(2) 0.4051(3) 0.046(3) Uani 1 1 d . . . . .
C15 C 0.3986(5) 0.3650(17) 0.3803(3) 0.041(3) Uani 1 1 d . . . . .
C16 C 0.3609(5) 0.307(2) 0.3579(3) 0.051(3) Uani 1 1 d . . . . .
H16 H 0.3707 0.2253 0.3417 0.061 Uiso 1 1 calc R . . . .
C17 C 0.3073(6) 0.376(2) 0.3604(4) 0.067(4) Uani 1 1 d . . . . .
H17 H 0.2813 0.3368 0.3459 0.080 Uiso 1 1 calc R . . . .
C18 C 0.2935(5) 0.497(2) 0.3838(3) 0.060(4) Uani 1 1 d . . . . .
H18 H 0.2581 0.5420 0.3849 0.072 Uiso 1 1 calc R . . . .
C19 C 0.3315(5) 0.556(2) 0.4066(3) 0.057(4) Uani 1 1 d . . . . .
H19 H 0.3213 0.6400 0.4225 0.068 Uiso 1 1 calc R . . . .
C20 C 0.5342(5) 0.192(2) 0.3535(3) 0.046(3) Uani 1 1 d . . . . .
C21 C 0.5569(6) 0.1401(19) 0.3231(3) 0.047(3) Uani 1 1 d . . . . .
C22 C 0.6118(5) 0.0764(19) 0.3218(3) 0.047(3) Uani 1 1 d . . . . .
C23 C 0.6420(5) 0.0716(18) 0.3504(3) 0.050(3) Uani 1 1 d . . . . .
H23 H 0.6782 0.0349 0.3495 0.060 Uiso 1 1 calc R . . . .
C24 C 0.6212(5) 0.117(2) 0.3783(3) 0.052(3) Uani 1 1 d . . . . .
H24 H 0.6424 0.1068 0.3964 0.063 Uiso 1 1 calc R . . . .
C25 C 0.5670(5) 0.180(2) 0.3807(4) 0.050(3) Uani 1 1 d . . . . .
C26 C 0.5505(7) 0.299(2) 0.4771(4) 0.056(4) Uani 1 1 d . . . . .
H26 H 0.5790 0.2890 0.4628 0.067 Uiso 1 1 calc R . . . .
C27 C 0.4783(6) 0.2473(16) 0.3551(3) 0.039(4) Uani 1 1 d . . . . .
H27 H 0.4583 0.2420 0.3365 0.047 Uiso 1 1 calc R . . . .
C28 C 0.5199(10) 0.304(3) 0.5310(4) 0.106(7) Uani 1 1 d . . . . .
H28A H 0.5055 0.4302 0.5313 0.158 Uiso 1 1 calc GR . . . .
H28B H 0.5359 0.2755 0.5512 0.158 Uiso 1 1 calc GR . . . .
H28C H 0.4913 0.2149 0.5268 0.158 Uiso 1 1 calc GR . . . .
C29 C 0.6199(8) 0.275(3) 0.5174(4) 0.077(5) Uani 1 1 d . . . . .
H29A H 0.6435 0.3037 0.5000 0.115 Uiso 1 1 calc GR . . . .
H29B H 0.6272 0.1492 0.5249 0.115 Uiso 1 1 calc GR . . . .
H29C H 0.6261 0.3648 0.5342 0.115 Uiso 1 1 calc GR . . . .
C30 C 0.6339(7) 0.019(2) 0.2932(4) 0.069(4) Uani 1 1 d . . . . .
H30 H 0.6696 -0.0237 0.2926 0.082 Uiso 1 1 calc R . . . .
C31 C 0.6041(7) 0.024(3) 0.2657(4) 0.082(5) Uani 1 1 d . . . . .
H31 H 0.6189 -0.0185 0.2467 0.098 Uiso 1 1 calc R . . . .
C32 C 0.5515(8) 0.093(3) 0.2670(4) 0.080(5) Uani 1 1 d . . . . .
H32 H 0.5318 0.1003 0.2483 0.097 Uiso 1 1 calc R . . . .
C33 C 0.5272(6) 0.149(2) 0.2940(3) 0.059(4) Uani 1 1 d . . . . .
H33 H 0.4917 0.1938 0.2937 0.071 Uiso 1 1 calc R . . . .
C34 C 0.5422(5) 0.650(2) 0.3236(3) 0.043(3) Uani 1 1 d . . . . .
H34 H 0.5601 0.6176 0.3051 0.051 Uiso 1 1 calc R . . . .
C35 C 0.4850(6) 0.701(2) 0.3213(3) 0.044(3) Uani 1 1 d . . . . .
C36 C 0.4533(6) 0.7562(18) 0.3478(4) 0.042(4) Uani 1 1 d . . . . .
C37 C 0.4009(6) 0.814(2) 0.3424(3) 0.056(4) Uani 1 1 d . . . . .
H37 H 0.3798 0.8516 0.3595 0.067 Uiso 1 1 calc R . . . .
C38 C 0.3789(6) 0.818(2) 0.3132(4) 0.064(4) Uani 1 1 d . . . . .
H38 H 0.3435 0.8619 0.3111 0.076 Uiso 1 1 calc R . . . .
C39 C 0.4062(6) 0.759(2) 0.2860(4) 0.046(4) Uani 1 1 d . . . . .
C40 C 0.3825(8) 0.752(3) 0.2564(4) 0.070(5) Uani 1 1 d . . . . .
H40 H 0.3468 0.7935 0.2542 0.084 Uiso 1 1 calc R . . . .
C41 C 0.4082(9) 0.690(3) 0.2313(4) 0.087(6) Uani 1 1 d . . . . .
H41 H 0.3905 0.6879 0.2119 0.104 Uiso 1 1 calc R . . . .
C42 C 0.4623(7) 0.627(3) 0.2332(4) 0.075(5) Uani 1 1 d . . . . .
H42 H 0.4805 0.5851 0.2153 0.090 Uiso 1 1 calc R . . . .
C43 C 0.4876(6) 0.629(2) 0.2621(4) 0.069(5) Uani 1 1 d . . . . .
H43 H 0.5233 0.5877 0.2635 0.083 Uiso 1 1 calc R . . . .
C44 C 0.4606(5) 0.694(2) 0.2900(3) 0.043(3) Uani 1 1 d . . . . .
C45 C 0.2923(5) 0.838(2) 0.6752(3) 0.047(3) Uani 1 1 d . . . . .
H45 H 0.3097 0.8784 0.6936 0.056 Uiso 1 1 calc R . . . .
C46 C 0.2392(6) 0.7831(18) 0.6783(3) 0.040(3) Uani 1 1 d . . . . .
C47 C 0.2117(6) 0.795(2) 0.7091(3) 0.048(4) Uani 1 1 d . . . . .
C48 C 0.2373(6) 0.859(2) 0.7365(3) 0.065(4) Uani 1 1 d . . . . .
H48 H 0.2726 0.9043 0.7350 0.078 Uiso 1 1 calc R . . . .
C49 C 0.2124(9) 0.857(3) 0.7655(4) 0.096(6) Uani 1 1 d . . . . .
H49 H 0.2319 0.8948 0.7832 0.115 Uiso 1 1 calc R . . . .
C50 C 0.1597(9) 0.800(3) 0.7689(4) 0.081(6) Uani 1 1 d . . . . .
H50 H 0.1426 0.8078 0.7885 0.097 Uiso 1 1 calc R . . . .
C51 C 0.1322(9) 0.731(3) 0.7428(5) 0.081(6) Uani 1 1 d . . . . .
H51 H 0.0970 0.6860 0.7451 0.097 Uiso 1 1 calc R . . . .
C52 C 0.1575(8) 0.730(2) 0.7122(4) 0.063(5) Uani 1 1 d . . . . .
C53 C 0.1273(6) 0.666(2) 0.6855(3) 0.056(4) Uani 1 1 d . . . . .
H53 H 0.0913 0.6291 0.6877 0.067 Uiso 1 1 calc R . . . .
C54 C 0.1519(6) 0.660(2) 0.6568(3) 0.051(4) Uani 1 1 d . . . . .
H54 H 0.1324 0.6161 0.6394 0.061 Uiso 1 1 calc R . . . .
C55 C 0.3769(5) 0.8900(17) 0.6484(3) 0.038(3) Uani 1 1 d . . . . .
C56 C 0.4011(5) 0.8731(18) 0.6181(3) 0.045(3) Uani 1 1 d . . . . .
C57 C 0.4545(5) 0.917(2) 0.6148(3) 0.054(4) Uani 1 1 d . . . . .
H57 H 0.4704 0.9093 0.5949 0.065 Uiso 1 1 calc R . . . .
C58 C 0.4862(6) 0.975(2) 0.6404(3) 0.063(4) Uani 1 1 d . . . . .
H58 H 0.5226 1.0051 0.6376 0.075 Uiso 1 1 calc R . . . .
C59 C 0.4625(6) 0.986(2) 0.6699(4) 0.063(4) Uani 1 1 d . . . . .
H59 H 0.4835 1.0192 0.6873 0.076 Uiso 1 1 calc R . . . .
C60 C 0.4079(5) 0.947(2) 0.6738(3) 0.055(4) Uani 1 1 d . . . . .
H60 H 0.3920 0.9598 0.6936 0.066 Uiso 1 1 calc R . . . .
C61 C 0.3765(7) 0.766(2) 0.5639(3) 0.054(4) Uani 1 1 d . . . . .
C62 C 0.3270(6) 0.7225(19) 0.5458(4) 0.045(4) Uani 1 1 d . . . . .
C63 C 0.2354(7) 0.718(2) 0.5432(3) 0.051(4) Uani 1 1 d . . . . .
C64 C 0.1811(5) 0.762(2) 0.5583(3) 0.043(4) Uani 1 1 d . . . . .
C65 C 0.3017(6) 1.165(2) 0.5214(4) 0.055(4) Uani 1 1 d . . . . .
H65 H 0.3278 1.1971 0.5364 0.066 Uiso 1 1 calc R . . . .
C66 C 0.3696(10) 1.210(3) 0.4830(6) 0.107(9) Uani 1 1 d . . . . .
H66A H 0.3902 1.2353 0.5018 0.161 Uiso 1 1 calc GR . . . .
H66B H 0.3695 1.3204 0.4697 0.161 Uiso 1 1 calc GR . . . .
H66C H 0.3857 1.1055 0.4718 0.161 Uiso 1 1 calc GR . . . .
C67 C 0.2780(8) 1.119(3) 0.4661(4) 0.093(6) Uani 1 1 d . . . . .
H67A H 0.2475 1.0535 0.4749 0.140 Uiso 1 1 calc GR . . . .
H67B H 0.2952 1.0406 0.4505 0.140 Uiso 1 1 calc GR . . . .
H67C H 0.2659 1.2350 0.4563 0.140 Uiso 1 1 calc GR . . . .
C68 C 0.3168(6) 1.297(2) 0.6152(3) 0.047(3) Uani 1 1 d . . . . .
C69 C 0.3081(5) 1.3458(18) 0.6735(3) 0.043(3) Uani 1 1 d . . . . .
C70 C 0.2796(6) 1.333(2) 0.7019(3) 0.056(4) Uani 1 1 d . . . . .
H70 H 0.2448 1.2823 0.7020 0.067 Uiso 1 1 calc R . . . .
C71 C 0.3028(8) 1.396(3) 0.7303(4) 0.079(5) Uani 1 1 d . . . . .
H71 H 0.2837 1.3846 0.7491 0.095 Uiso 1 1 calc R . . . .
C72 C 0.3553(7) 1.477(3) 0.7303(4) 0.072(4) Uani 1 1 d . . . . .
H72 H 0.3697 1.5266 0.7488 0.087 Uiso 1 1 calc R . . . .
C73 C 0.3841(7) 1.480(2) 0.7033(4) 0.069(4) Uani 1 1 d . . . . .
H73 H 0.4194 1.5264 0.7036 0.082 Uiso 1 1 calc R . . . .
C74 C 0.3615(6) 1.414(2) 0.6743(3) 0.053(3) Uani 1 1 d . . . . .
C75 C 0.3936(6) 1.423(2) 0.6458(4) 0.061(4) Uani 1 1 d . . . . .
H75 H 0.4289 1.4690 0.6466 0.073 Uiso 1 1 calc R . . . .
C76 C 0.3726(5) 1.3665(19) 0.6183(4) 0.053(4) Uani 1 1 d . . . . .
H76 H 0.3943 1.3710 0.6004 0.063 Uiso 1 1 calc R . . . .
C77 C 0.2301(6) 1.2310(17) 0.6412(4) 0.039(3) Uani 1 1 d . . . . .
H77 H 0.2098 1.2400 0.6596 0.047 Uiso 1 1 calc R . . . .
C78 C 0.1506(5) 1.1048(17) 0.6173(3) 0.039(3) Uani 1 1 d . . . . .
C79 C 0.1125(6) 1.165(2) 0.6392(4) 0.057(4) Uani 1 1 d . . . . .
H79 H 0.1221 1.2526 0.6547 0.068 Uiso 1 1 calc R . . . .
C80 C 0.0610(5) 1.096(2) 0.6380(4) 0.058(4) Uani 1 1 d . . . . .
H80 H 0.0360 1.1321 0.6532 0.070 Uiso 1 1 calc R . . . .
C81 C 0.0455(5) 0.971(2) 0.6142(3) 0.057(4) Uani 1 1 d . . . . .
H81 H 0.0098 0.9289 0.6128 0.068 Uiso 1 1 calc R . . . .
C82 C 0.0839(5) 0.912(2) 0.5924(3) 0.051(3) Uani 1 1 d . . . . .
H82 H 0.0743 0.8251 0.5769 0.062 Uiso 1 1 calc R . . . .
C83 C 0.1360(5) 0.9810(19) 0.5937(3) 0.040(3) Uani 1 1 d . . . . .
C84 C 0.2374(6) 0.650(2) 0.5121(3) 0.058(4) Uani 1 1 d . . . . .
H84 H 0.2058 0.6185 0.5013 0.070 Uiso 1 1 calc R . . . .
C85 C 0.2855(6) 0.633(2) 0.4982(3) 0.062(4) Uani 1 1 d . . . . .
H85 H 0.2873 0.5973 0.4770 0.074 Uiso 1 1 calc R . . . .
C86 C 0.3327(6) 0.666(2) 0.5147(3) 0.060(4) Uani 1 1 d . . . . .
H86 H 0.3666 0.6514 0.5054 0.072 Uiso 1 1 calc R . . . .
C87 C 0.4280(7) 0.696(2) 0.4419(3) 0.048(4) Uani 1 1 d . . . . .
C88 C 0.2079(5) 0.7214(18) 0.6521(4) 0.038(3) Uani 1 1 d . . . . .
Cu1 Cu 0.54097(6) 0.7032(2) 0.39128(3) 0.0416(4) Uani 1 1 d . . . . .
Cu2 Cu 0.48594(6) 0.3514(2) 0.42079(3) 0.0458(4) Uani 1 1 d . . . . .
Cu3 Cu 0.29270(6) 0.7739(2) 0.60804(4) 0.0391(4) Uani 1 1 d . . . . .
Cu4 Cu 0.23839(6) 1.1141(2) 0.57670(4) 0.0437(4) Uani 1 1 d . . . . .
N1 N 0.5698(4) 0.6468(14) 0.3497(2) 0.037(2) Uani 1 1 d . . . . .
N2 N 0.6136(4) 0.6709(17) 0.4051(2) 0.046(3) Uani 1 1 d . . . . .
N3 N 0.5285(4) 0.7219(16) 0.4386(3) 0.041(3) Uani 1 1 d . . . . .
N4 N 0.4272(4) 0.5327(17) 0.4252(2) 0.050(3) Uani 1 1 d . . . . .
N5 N 0.4529(4) 0.3052(16) 0.3809(2) 0.042(3) Uani 1 1 d . . . . .
N8 N 0.3209(4) 0.8404(15) 0.6494(2) 0.039(2) Uani 1 1 d . . . . .
N9 N 0.3650(4) 0.8193(17) 0.5949(2) 0.047(3) Uani 1 1 d . . . . .
N10 N 0.2798(5) 0.7439(14) 0.5597(3) 0.038(3) Uani 1 1 d . . . . .
N11 N 0.1801(3) 0.9294(15) 0.5726(2) 0.041(2) Uani 1 1 d . . . . .
N12 N 0.3167(5) 1.1638(18) 0.4912(3) 0.060(3) Uani 1 1 d . . . . .
N14 N 0.2061(4) 1.1692(15) 0.6172(2) 0.041(2) Uani 1 1 d . . . . .
N27 N 0.5610(6) 0.2887(19) 0.5066(3) 0.068(4) Uani 1 1 d . . . . .
O0AA O 0.2256(4) 0.7008(13) 0.6240(2) 0.044(2) Uani 1 1 d . . . . .
O2 O 0.5515(4) 0.2286(14) 0.4090(3) 0.052(3) Uani 1 1 d . . . . .
O3 O 0.3913(4) 0.8089(19) 0.4452(3) 0.079(4) Uani 1 1 d . . . . .
O4 O 0.6710(6) 0.721(2) 0.4472(4) 0.102(5) Uani 1 1 d . . . . .
O5 O 0.4732(4) 0.7676(13) 0.3765(2) 0.039(2) Uani 1 1 d . . . . .
O6 O 0.5021(5) 0.3220(16) 0.4663(2) 0.067(3) Uani 1 1 d . . . . .
O7 O 0.1437(4) 0.6419(16) 0.5548(3) 0.072(3) Uani 1 1 d . . . . .
O8 O 0.2557(4) 1.1269(15) 0.5309(2) 0.058(3) Uani 1 1 d . . . . .
O9 O 0.3010(4) 1.2441(14) 0.5867(3) 0.050(3) Uani 1 1 d . . . . .
O10 O 0.4240(5) 0.759(2) 0.5528(3) 0.084(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
C1 C2 1.386(17) . ?
C1 C6 1.385(17) . ?
C1 N1 1.419(16) . ?
C2 C3 1.391(18) . ?
C2 N2 1.439(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.353(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.36(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(19) . ?
C6 H6 0.9300 . ?
C7 C8 1.50(2) . ?
C7 N2 1.279(18) . ?
C7 O4 1.23(2) . ?
C8 C12 1.39(2) . ?
C8 N3 1.401(18) . ?
C9 C10 1.374(18) . ?
C9 C87 1.51(2) . ?
C9 N3 1.371(18) . ?
C10 H10 0.9300 . ?
C10 C11 1.39(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.38(2) . ?
C12 H12 0.9300 . ?
C13 C68 1.424(19) . ?
C13 C69 1.472(19) . ?
C13 C77 1.40(2) . ?
C14 C15 1.402(18) . ?
C14 C19 1.409(18) . ?
C14 N4 1.378(14) . ?
C15 C16 1.387(17) . ?
C15 N5 1.403(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.41(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.35(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.407(18) . ?
C19 H19 0.9300 . ?
C20 C21 1.45(2) . ?
C20 C25 1.41(2) . ?
C20 C27 1.433(19) . ?
C21 C22 1.427(19) . ?
C21 C33 1.432(19) . ?
C22 C23 1.422(18) . ?
C22 C30 1.386(19) . ?
C23 H23 0.9300 . ?
C23 C24 1.324(19) . ?
C24 H24 0.9300 . ?
C24 C25 1.412(19) . ?
C25 O2 1.303(17) . ?
C26 H26 0.9300 . ?
C26 N27 1.277(18) . ?
C26 O6 1.287(17) . ?
C27 H27 0.9300 . ?
C27 N5 1.324(17) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 N27 1.45(2) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 N27 1.53(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.38(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.39(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.35(2) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.459(19) . ?
C34 N1 1.296(15) . ?
C35 C36 1.42(2) . ?
C35 C44 1.457(18) . ?
C36 C37 1.37(2) . ?
C36 O5 1.315(17) . ?
C37 H37 0.9300 . ?
C37 C38 1.346(19) . ?
C38 H38 0.9300 . ?
C38 C39 1.40(2) . ?
C39 C40 1.38(2) . ?
C39 C44 1.426(19) . ?
C40 H40 0.9300 . ?
C40 C41 1.31(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.41(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.37(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.43(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.37(2) . ?
C45 N8 1.300(16) . ?
C46 C47 1.470(18) . ?
C46 C88 1.420(19) . ?
C47 C48 1.39(2) . ?
C47 C52 1.42(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.37(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.37(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.38(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.44(2) . ?
C52 C53 1.43(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.359(19) . ?
C54 H54 0.9300 . ?
C54 C88 1.46(2) . ?
C55 C56 1.419(17) . ?
C55 C60 1.377(17) . ?
C55 N8 1.426(15) . ?
C56 C57 1.361(17) . ?
C56 N9 1.380(16) . ?
C57 H57 0.9300 . ?
C57 C58 1.394(19) . ?
C58 H58 0.9300 . ?
C58 C59 1.381(19) . ?
C59 H59 0.9300 . ?
C59 C60 1.384(18) . ?
C60 H60 0.9300 . ?
C61 C62 1.48(2) . ?
C61 N9 1.391(16) . ?
C61 O10 1.262(19) . ?
C62 C86 1.38(2) . ?
C62 N10 1.314(18) . ?
C63 C64 1.51(2) . ?
C63 C84 1.405(18) . ?
C63 N10 1.31(2) . ?
C64 N11 1.327(16) . ?
C64 O7 1.260(17) . ?
C65 H65 0.9300 . ?
C65 N12 1.330(18) . ?
C65 O8 1.234(17) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 N12 1.39(2) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C67 N12 1.46(2) . ?
C68 C76 1.47(2) . ?
C68 O9 1.323(17) . ?
C69 C70 1.394(19) . ?
C69 C74 1.402(19) . ?
C70 H70 0.9300 . ?
C70 C71 1.40(2) . ?
C71 H71 0.9300 . ?
C71 C72 1.41(2) . ?
C72 H72 0.9300 . ?
C72 C73 1.35(2) . ?
C73 H73 0.9300 . ?
C73 C74 1.425(19) . ?
C74 C75 1.44(2) . ?
C75 H75 0.9300 . ?
C75 C76 1.33(2) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C77 N14 1.252(17) . ?
C78 C79 1.388(18) . ?
C78 C83 1.371(17) . ?
C78 N14 1.440(15) . ?
C79 H79 0.9300 . ?
C79 C80 1.36(2) . ?
C80 H80 0.9300 . ?
C80 C81 1.39(2) . ?
C81 H81 0.9300 . ?
C81 C82 1.384(18) . ?
C82 H82 0.9300 . ?
C82 C83 1.375(17) . ?
C83 N11 1.454(14) . ?
C84 H84 0.9300 . ?
C84 C85 1.33(2) . ?
C85 H85 0.9300 . ?
C85 C86 1.38(2) . ?
C86 H86 0.9300 . ?
C87 N4 1.351(18) . ?
C87 O3 1.210(18) . ?
C88 O0AA 1.278(18) . ?
Cu1 N1 1.938(10) . ?
Cu1 N2 1.896(11) . ?
Cu1 N3 2.031(12) . ?
Cu1 O5 1.841(9) . ?
Cu2 N4 1.939(11) . ?
Cu2 N5 1.901(10) . ?
Cu2 O2 1.900(10) . ?
Cu2 O6 1.978(9) . ?
Cu3 Cu4 3.048(2) . ?
Cu3 N8 1.942(10) . ?
Cu3 N9 1.894(11) . ?
Cu3 N10 2.083(12) . ?
Cu3 O0AA 1.858(10) . ?
Cu4 N11 1.947(10) . ?
Cu4 N14 1.930(10) . ?
Cu4 O8 1.987(8) . ?
Cu4 O9 1.844(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
C2 C1 N1 116.0(11) . . ?
C6 C1 C2 118.9(11) . . ?
C6 C1 N1 125.0(11) . . ?
C1 C2 C3 121.0(12) . . ?
C1 C2 N2 113.6(11) . . ?
C3 C2 N2 125.4(12) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.5(14) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.5(13) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(14) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.3(13) . . ?
C5 C6 H6 120.3 . . ?
N2 C7 C8 110.9(13) . . ?
O4 C7 C8 114.7(15) . . ?
O4 C7 N2 133.8(15) . . ?
C12 C8 C7 125.5(14) . . ?
C12 C8 N3 119.3(14) . . ?
N3 C8 C7 115.1(13) . . ?
C10 C9 C87 117.7(13) . . ?
N3 C9 C10 122.5(15) . . ?
N3 C9 C87 119.5(12) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(14) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.0(13) . . ?
C12 C11 H11 121.0 . . ?
C8 C12 H12 119.0 . . ?
C11 C12 C8 122.1(14) . . ?
C11 C12 H12 119.0 . . ?
C68 C13 C69 119.3(13) . . ?
C77 C13 C68 120.1(14) . . ?
C77 C13 C69 120.6(13) . . ?
C15 C14 C19 117.7(11) . . ?
N4 C14 C15 115.3(11) . . ?
N4 C14 C19 127.0(13) . . ?
C14 C15 N5 113.3(10) . . ?
C16 C15 C14 122.3(12) . . ?
C16 C15 N5 124.4(11) . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.5(13) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(13) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.4(13) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.7(14) . . ?
C18 C19 H19 120.2 . . ?
C25 C20 C21 119.2(12) . . ?
C25 C20 C27 122.0(13) . . ?
C27 C20 C21 118.8(13) . . ?
C22 C21 C20 118.6(12) . . ?
C22 C21 C33 117.8(13) . . ?
C33 C21 C20 123.6(13) . . ?
C23 C22 C21 118.1(12) . . ?
C30 C22 C21 119.8(13) . . ?
C30 C22 C23 122.0(13) . . ?
C22 C23 H23 118.3 . . ?
C24 C23 C22 123.4(13) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(13) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 120.2(13) . . ?
O2 C25 C20 124.4(12) . . ?
O2 C25 C24 115.3(12) . . ?
N27 C26 H26 118.6 . . ?
N27 C26 O6 122.8(16) . . ?
O6 C26 H26 118.6 . . ?
C20 C27 H27 117.3 . . ?
N5 C27 C20 125.3(13) . . ?
N5 C27 H27 117.3 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N27 C28 H28A 109.5 . . ?
N27 C28 H28B 109.5 . . ?
N27 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N27 C29 H29A 109.5 . . ?
N27 C29 H29B 109.5 . . ?
N27 C29 H29C 109.5 . . ?
C22 C30 H30 119.3 . . ?
C31 C30 C22 121.4(15) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.9 . . ?
C30 C31 C32 118.3(15) . . ?
C32 C31 H31 120.9 . . ?
C31 C32 H32 118.3 . . ?
C33 C32 C31 123.4(16) . . ?
C33 C32 H32 118.3 . . ?
C21 C33 H33 120.4 . . ?
C32 C33 C21 119.2(15) . . ?
C32 C33 H33 120.4 . . ?
C35 C34 H34 117.7 . . ?
N1 C34 H34 117.7 . . ?
N1 C34 C35 124.7(12) . . ?
C36 C35 C34 123.2(12) . . ?
C36 C35 C44 120.1(13) . . ?
C44 C35 C34 116.8(13) . . ?
C37 C36 C35 117.9(13) . . ?
O5 C36 C35 122.8(13) . . ?
O5 C36 C37 119.1(14) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 C36 122.5(15) . . ?
C38 C37 H37 118.8 . . ?
C37 C38 H38 118.2 . . ?
C37 C38 C39 123.6(14) . . ?
C39 C38 H38 118.2 . . ?
C38 C39 C44 116.8(13) . . ?
C40 C39 C38 123.5(14) . . ?
C40 C39 C44 119.6(15) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 C39 122.6(17) . . ?
C41 C40 H40 118.7 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.2(17) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.7 . . ?
C43 C42 C41 118.6(16) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.8(14) . . ?
C44 C43 H43 119.1 . . ?
C39 C44 C35 118.9(13) . . ?
C39 C44 C43 116.2(12) . . ?
C43 C44 C35 124.8(13) . . ?
C46 C45 H45 116.5 . . ?
N8 C45 H45 116.5 . . ?
N8 C45 C46 126.9(12) . . ?
C45 C46 C47 120.5(13) . . ?
C45 C46 C88 122.1(13) . . ?
C88 C46 C47 117.3(14) . . ?
C48 C47 C46 123.0(14) . . ?
C48 C47 C52 117.0(14) . . ?
C52 C47 C46 119.8(14) . . ?
C47 C48 H48 118.7 . . ?
C49 C48 C47 122.5(16) . . ?
C49 C48 H48 118.7 . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.5(18) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.9(17) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 121(2) . . ?
C52 C51 H51 119.7 . . ?
C47 C52 C51 119.2(18) . . ?
C47 C52 C53 121.3(14) . . ?
C53 C52 C51 119.4(18) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 119.0(14) . . ?
C54 C53 H53 120.5 . . ?
C53 C54 H54 118.8 . . ?
C53 C54 C88 122.3(14) . . ?
C88 C54 H54 118.8 . . ?
C56 C55 N8 114.4(10) . . ?
C60 C55 C56 119.8(11) . . ?
C60 C55 N8 125.8(11) . . ?
C57 C56 C55 118.7(12) . . ?
C57 C56 N9 127.9(13) . . ?
N9 C56 C55 113.4(11) . . ?
C56 C57 H57 119.1 . . ?
C56 C57 C58 121.9(13) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 H58 120.6 . . ?
C59 C58 C57 118.8(13) . . ?
C59 C58 H58 120.6 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.5(13) . . ?
C60 C59 H59 119.8 . . ?
C55 C60 C59 120.3(13) . . ?
C55 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
N9 C61 C62 112.1(13) . . ?
O10 C61 C62 124.3(13) . . ?
O10 C61 N9 123.6(16) . . ?
C86 C62 C61 118.2(13) . . ?
N10 C62 C61 118.5(14) . . ?
N10 C62 C86 123.3(14) . . ?
C84 C63 C64 119.7(15) . . ?
N10 C63 C64 119.3(12) . . ?
N10 C63 C84 121.0(14) . . ?
N11 C64 C63 112.9(12) . . ?
O7 C64 C63 117.6(13) . . ?
O7 C64 N11 129.5(13) . . ?
N12 C65 H65 117.7 . . ?
O8 C65 H65 117.7 . . ?
O8 C65 N12 124.5(15) . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N12 C66 H66A 109.5 . . ?
N12 C66 H66B 109.5 . . ?
N12 C66 H66C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N12 C67 H67A 109.5 . . ?
N12 C67 H67B 109.5 . . ?
N12 C67 H67C 109.5 . . ?
C13 C68 C76 117.8(12) . . ?
O9 C68 C13 125.3(13) . . ?
O9 C68 C76 116.9(12) . . ?
C70 C69 C13 122.4(13) . . ?
C70 C69 C74 118.3(12) . . ?
C74 C69 C13 119.3(12) . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C71 120.7(15) . . ?
C71 C70 H70 119.6 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.1(16) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 120.3 . . ?
C73 C72 C71 119.4(14) . . ?
C73 C72 H72 120.3 . . ?
C72 C73 H73 119.4 . . ?
C72 C73 C74 121.2(15) . . ?
C74 C73 H73 119.4 . . ?
C69 C74 C73 120.0(14) . . ?
C69 C74 C75 120.6(12) . . ?
C73 C74 C75 119.4(14) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 C74 120.1(13) . . ?
C76 C75 H75 119.9 . . ?
C68 C76 H76 118.5 . . ?
C75 C76 C68 122.9(13) . . ?
C75 C76 H76 118.5 . . ?
C13 C77 H77 116.6 . . ?
N14 C77 C13 126.7(15) . . ?
N14 C77 H77 116.6 . . ?
C79 C78 N14 123.2(12) . . ?
C83 C78 C79 120.1(11) . . ?
C83 C78 N14 116.7(10) . . ?
C78 C79 H79 120.1 . . ?
C80 C79 C78 119.8(14) . . ?
C80 C79 H79 120.1 . . ?
C79 C80 H80 119.6 . . ?
C79 C80 C81 120.8(13) . . ?
C81 C80 H80 119.6 . . ?
C80 C81 H81 120.6 . . ?
C82 C81 C80 118.9(12) . . ?
C82 C81 H81 120.6 . . ?
C81 C82 H82 119.8 . . ?
C83 C82 C81 120.4(13) . . ?
C83 C82 H82 119.8 . . ?
C78 C83 C82 119.9(11) . . ?
C78 C83 N11 114.1(10) . . ?
C82 C83 N11 125.9(12) . . ?
C63 C84 H84 120.7 . . ?
C85 C84 C63 118.6(14) . . ?
C85 C84 H84 120.7 . . ?
C84 C85 H85 119.6 . . ?
C84 C85 C86 120.9(13) . . ?
C86 C85 H85 119.6 . . ?
C62 C86 H86 121.7 . . ?
C85 C86 C62 116.5(14) . . ?
C85 C86 H86 121.7 . . ?
N4 C87 C9 114.5(13) . . ?
O3 C87 C9 117.8(13) . . ?
O3 C87 N4 127.5(14) . . ?
C46 C88 C54 120.0(14) . . ?
O0AA C88 C46 125.3(13) . . ?
O0AA C88 C54 114.6(13) . . ?
N1 Cu1 N3 164.6(4) . . ?
N2 Cu1 N1 84.8(4) . . ?
N2 Cu1 N3 81.2(4) . . ?
O5 Cu1 N1 94.3(4) . . ?
O5 Cu1 N2 172.2(5) . . ?
O5 Cu1 N3 100.4(4) . . ?
N4 Cu2 O6 97.2(4) . . ?
N5 Cu2 N4 83.0(4) . . ?
N5 Cu2 O6 158.8(5) . . ?
O2 Cu2 N4 163.8(5) . . ?
O2 Cu2 N5 93.1(5) . . ?
O2 Cu2 O6 92.1(5) . . ?
N8 Cu3 Cu4 111.1(3) . . ?
N8 Cu3 N10 165.0(5) . . ?
N9 Cu3 Cu4 98.8(4) . . ?
N9 Cu3 N8 83.6(4) . . ?
N9 Cu3 N10 82.7(5) . . ?
N10 Cu3 Cu4 65.5(3) . . ?
O0AA Cu3 Cu4 89.1(3) . . ?
O0AA Cu3 N8 93.4(4) . . ?
O0AA Cu3 N9 172.1(5) . . ?
O0AA Cu3 N10 101.1(5) . . ?
N11 Cu4 Cu3 80.7(3) . . ?
N11 Cu4 O8 95.8(4) . . ?
N14 Cu4 Cu3 87.3(3) . . ?
N14 Cu4 N11 84.8(4) . . ?
N14 Cu4 O8 161.1(4) . . ?
O8 Cu4 Cu3 111.4(3) . . ?
O9 Cu4 Cu3 85.6(3) . . ?
O9 Cu4 N11 166.1(4) . . ?
O9 Cu4 N14 92.5(5) . . ?
O9 Cu4 O8 91.2(5) . . ?
C1 N1 Cu1 111.8(7) . . ?
C34 N1 C1 123.0(10) . . ?
C34 N1 Cu1 125.2(8) . . ?
C2 N2 Cu1 113.7(8) . . ?
C7 N2 C2 125.0(12) . . ?
C7 N2 Cu1 120.7(10) . . ?
C8 N3 Cu1 109.0(10) . . ?
C9 N3 C8 117.9(13) . . ?
C9 N3 Cu1 132.0(10) . . ?
C14 N4 Cu2 110.5(9) . . ?
C87 N4 C14 121.9(12) . . ?
C87 N4 Cu2 127.1(9) . . ?
C15 N5 Cu2 112.1(8) . . ?
C27 N5 C15 121.8(10) . . ?
C27 N5 Cu2 125.5(9) . . ?
C45 N8 C55 123.6(10) . . ?
C45 N8 Cu3 124.1(9) . . ?
C55 N8 Cu3 112.3(7) . . ?
C56 N9 C61 127.7(12) . . ?
C56 N9 Cu3 116.3(8) . . ?
C61 N9 Cu3 115.2(10) . . ?
C62 N10 Cu3 108.4(10) . . ?
C63 N10 C62 119.3(13) . . ?
C63 N10 Cu3 131.6(10) . . ?
C64 N11 C83 121.2(11) . . ?
C64 N11 Cu4 128.4(8) . . ?
C83 N11 Cu4 109.3(8) . . ?
C65 N12 C66 120.0(16) . . ?
C65 N12 C67 121.3(14) . . ?
C66 N12 C67 118.7(16) . . ?
C77 N14 C78 123.9(12) . . ?
C77 N14 Cu4 126.4(10) . . ?
C78 N14 Cu4 109.3(8) . . ?
C26 N27 C28 123.5(15) . . ?
C26 N27 C29 119.4(15) . . ?
C28 N27 C29 117.0(13) . . ?
C88 O0AA Cu3 127.7(9) . . ?
C25 O2 Cu2 127.7(9) . . ?
C36 O5 Cu1 129.6(9) . . ?
C26 O6 Cu2 123.1(10) . . ?
C65 O8 Cu4 121.7(10) . . ?
C68 O9 Cu4 126.5(10) . . ?

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
C1 C2 C3 C4 2(2) . . . . ?
C1 C2 N2 C7 -170.6(14) . . . . ?
C1 C2 N2 Cu1 0.3(14) . . . . ?
C2 C1 C6 C5 -2(2) . . . . ?
C2 C1 N1 C34 175.7(12) . . . . ?
C2 C1 N1 Cu1 -2.7(14) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C3 C2 N2 C7 9(2) . . . . ?
C3 C2 N2 Cu1 179.7(11) . . . . ?
C3 C4 C5 C6 2(3) . . . . ?
C4 C5 C6 C1 0(2) . . . . ?
C6 C1 C2 C3 1(2) . . . . ?
C6 C1 C2 N2 -179.9(12) . . . . ?
C6 C1 N1 C34 -3(2) . . . . ?
C6 C1 N1 Cu1 178.9(12) . . . . ?
C7 C8 C12 C11 178.6(15) . . . . ?
C7 C8 N3 C9 179.4(13) . . . . ?
C7 C8 N3 Cu1 -10.7(14) . . . . ?
C8 C7 N2 C2 -175.5(12) . . . . ?
C8 C7 N2 Cu1 14.2(18) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C9 C87 N4 C14 -165.6(11) . . . . ?
C9 C87 N4 Cu2 4.8(18) . . . . ?
C10 C9 C87 N4 -130.4(14) . . . . ?
C10 C9 C87 O3 53(2) . . . . ?
C10 C9 N3 C8 1(2) . . . . ?
C10 C9 N3 Cu1 -166.3(11) . . . . ?
C10 C11 C12 C8 3(2) . . . . ?
C12 C8 N3 C9 1.2(19) . . . . ?
C12 C8 N3 Cu1 171.2(11) . . . . ?
C13 C68 C76 C75 -1(2) . . . . ?
C13 C68 O9 Cu4 -10(2) . . . . ?
C13 C69 C70 C71 -177.8(14) . . . . ?
C13 C69 C74 C73 176.9(13) . . . . ?
C13 C69 C74 C75 -1.7(19) . . . . ?
C13 C77 N14 C78 176.9(12) . . . . ?
C13 C77 N14 Cu4 6(2) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C14 C15 N5 C27 -156.0(12) . . . . ?
C14 C15 N5 Cu2 15.9(14) . . . . ?
C15 C14 C19 C18 1(2) . . . . ?
C15 C14 N4 C87 153.8(13) . . . . ?
C15 C14 N4 Cu2 -18.1(14) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C16 C15 N5 C27 25(2) . . . . ?
C16 C15 N5 Cu2 -162.7(11) . . . . ?
C16 C17 C18 C19 -1(3) . . . . ?
C17 C18 C19 C14 0(2) . . . . ?
C19 C14 C15 C16 -1(2) . . . . ?
C19 C14 C15 N5 179.9(12) . . . . ?
C19 C14 N4 C87 -24(2) . . . . ?
C19 C14 N4 Cu2 164.0(12) . . . . ?
C20 C21 C22 C23 -1.6(18) . . . . ?
C20 C21 C22 C30 177.5(13) . . . . ?
C20 C21 C33 C32 -178.1(15) . . . . ?
C20 C25 O2 Cu2 -8(2) . . . . ?
C20 C27 N5 C15 177.1(13) . . . . ?
C20 C27 N5 Cu2 6.3(19) . . . . ?
C21 C20 C25 C24 0(2) . . . . ?
C21 C20 C25 O2 177.7(13) . . . . ?
C21 C20 C27 N5 -177.2(13) . . . . ?
C21 C22 C23 C24 2.5(19) . . . . ?
C21 C22 C30 C31 1(2) . . . . ?
C22 C21 C33 C32 2(2) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
C22 C30 C31 C32 2(3) . . . . ?
C23 C22 C30 C31 179.7(14) . . . . ?
C23 C24 C25 C20 1(2) . . . . ?
C23 C24 C25 O2 -177.1(13) . . . . ?
C24 C25 O2 Cu2 170.7(10) . . . . ?
C25 C20 C21 C22 1(2) . . . . ?
C25 C20 C21 C33 -179.3(14) . . . . ?
C25 C20 C27 N5 5(2) . . . . ?
C27 C20 C21 C22 -177.0(13) . . . . ?
C27 C20 C21 C33 3(2) . . . . ?
C27 C20 C25 C24 177.1(13) . . . . ?
C27 C20 C25 O2 -5(2) . . . . ?
C30 C22 C23 C24 -176.6(14) . . . . ?
C30 C31 C32 C33 -2(3) . . . . ?
C31 C32 C33 C21 0(3) . . . . ?
C33 C21 C22 C23 178.4(12) . . . . ?
C33 C21 C22 C30 -2.5(19) . . . . ?
C34 C35 C36 C37 175.6(14) . . . . ?
C34 C35 C36 O5 1(2) . . . . ?
C34 C35 C44 C39 -174.6(13) . . . . ?
C34 C35 C44 C43 4(2) . . . . ?
C35 C34 N1 C1 -176.7(12) . . . . ?
C35 C34 N1 Cu1 1.5(19) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C35 C36 O5 Cu1 -5.2(19) . . . . ?
C36 C35 C44 C39 5.3(19) . . . . ?
C36 C35 C44 C43 -175.8(14) . . . . ?
C36 C37 C38 C39 2(2) . . . . ?
C37 C36 O5 Cu1 -179.9(10) . . . . ?
C37 C38 C39 C40 176.0(15) . . . . ?
C37 C38 C39 C44 -1(2) . . . . ?
C38 C39 C40 C41 -177.5(19) . . . . ?
C38 C39 C44 C35 -3(2) . . . . ?
C38 C39 C44 C43 178.3(14) . . . . ?
C39 C40 C41 C42 0(3) . . . . ?
C40 C39 C44 C35 -179.7(13) . . . . ?
C40 C39 C44 C43 1(2) . . . . ?
C40 C41 C42 C43 1(3) . . . . ?
C41 C42 C43 C44 0(3) . . . . ?
C42 C43 C44 C35 -179.7(15) . . . . ?
C42 C43 C44 C39 -1(2) . . . . ?
C44 C35 C36 C37 -4(2) . . . . ?
C44 C35 C36 O5 -179.1(12) . . . . ?
C44 C39 C40 C41 -1(3) . . . . ?
C45 C46 C47 C48 -1(2) . . . . ?
C45 C46 C47 C52 -177.3(13) . . . . ?
C45 C46 C88 C54 178.7(13) . . . . ?
C45 C46 C88 O0AA 4(2) . . . . ?
C46 C45 N8 C55 -176.4(13) . . . . ?
C46 C45 N8 Cu3 3(2) . . . . ?
C46 C47 C48 C49 -175.4(17) . . . . ?
C46 C47 C52 C51 176.3(13) . . . . ?
C46 C47 C52 C53 -5(2) . . . . ?
C46 C88 O0AA Cu3 -8.9(17) . . . . ?
C47 C46 C88 C54 -4.1(18) . . . . ?
C47 C46 C88 O0AA -179.0(11) . . . . ?
C47 C48 C49 C50 -3(3) . . . . ?
C47 C52 C53 C54 3(2) . . . . ?
C48 C47 C52 C51 0(2) . . . . ?
C48 C47 C52 C53 178.3(14) . . . . ?
C48 C49 C50 C51 4(3) . . . . ?
C49 C50 C51 C52 -4(3) . . . . ?
C50 C51 C52 C47 2(3) . . . . ?
C50 C51 C52 C53 -177.1(18) . . . . ?
C51 C52 C53 C54 -178.4(14) . . . . ?
C52 C47 C48 C49 1(2) . . . . ?
C52 C53 C54 C88 -2(2) . . . . ?
C53 C54 C88 C46 2(2) . . . . ?
C53 C54 C88 O0AA 177.6(12) . . . . ?
C54 C88 O0AA Cu3 176.1(9) . . . . ?
C55 C56 C57 C58 1(2) . . . . ?
C55 C56 N9 C61 -170.9(13) . . . . ?
C55 C56 N9 Cu3 -1.5(14) . . . . ?
C56 C55 C60 C59 -1(2) . . . . ?
C56 C55 N8 C45 176.7(11) . . . . ?
C56 C55 N8 Cu3 -2.6(12) . . . . ?
C56 C57 C58 C59 0(2) . . . . ?
C57 C56 N9 C61 12(2) . . . . ?
C57 C56 N9 Cu3 -178.5(11) . . . . ?
C57 C58 C59 C60 -2(2) . . . . ?
C58 C59 C60 C55 3(2) . . . . ?
C60 C55 C56 C57 -1.2(18) . . . . ?
C60 C55 C56 N9 -178.5(12) . . . . ?
C60 C55 N8 C45 -2(2) . . . . ?
C60 C55 N8 Cu3 178.6(11) . . . . ?
C61 C62 C86 C85 -177.8(14) . . . . ?
C61 C62 N10 C63 175.2(13) . . . . ?
C61 C62 N10 Cu3 -13.7(14) . . . . ?
C62 C61 N9 C56 -178.7(12) . . . . ?
C62 C61 N9 Cu3 11.9(15) . . . . ?
C63 C64 N11 C83 -167.4(11) . . . . ?
C63 C64 N11 Cu4 -1.0(18) . . . . ?
C63 C84 C85 C86 5(3) . . . . ?
C64 C63 C84 C85 172.8(15) . . . . ?
C64 C63 N10 C62 -174.0(12) . . . . ?
C64 C63 N10 Cu3 17(2) . . . . ?
C68 C13 C69 C70 -177.3(13) . . . . ?
C68 C13 C69 C74 1.9(18) . . . . ?
C68 C13 C77 N14 7(2) . . . . ?
C69 C13 C68 C76 -0.5(19) . . . . ?
C69 C13 C68 O9 177.9(13) . . . . ?
C69 C13 C77 N14 -176.0(13) . . . . ?
C69 C70 C71 C72 1(3) . . . . ?
C69 C74 C75 C76 0(2) . . . . ?
C70 C69 C74 C73 -4(2) . . . . ?
C70 C69 C74 C75 177.5(13) . . . . ?
C70 C71 C72 C73 -5(3) . . . . ?
C71 C72 C73 C74 4(2) . . . . ?
C72 C73 C74 C69 1(2) . . . . ?
C72 C73 C74 C75 179.1(14) . . . . ?
C73 C74 C75 C76 -178.5(14) . . . . ?
C74 C69 C70 C71 3(2) . . . . ?
C74 C75 C76 C68 1(2) . . . . ?
C76 C68 O9 Cu4 168.7(9) . . . . ?
C77 C13 C68 C76 177.0(12) . . . . ?
C77 C13 C68 O9 -5(2) . . . . ?
C77 C13 C69 C70 5(2) . . . . ?
C77 C13 C69 C74 -175.6(13) . . . . ?
C78 C79 C80 C81 -3(2) . . . . ?
C78 C83 N11 C64 150.6(12) . . . . ?
C78 C83 N11 Cu4 -18.1(12) . . . . ?
C79 C78 C83 C82 -2.0(19) . . . . ?
C79 C78 C83 N11 -179.7(12) . . . . ?
C79 C78 N14 C77 25(2) . . . . ?
C79 C78 N14 Cu4 -162.9(11) . . . . ?
C79 C80 C81 C82 3(2) . . . . ?
C80 C81 C82 C83 -3(2) . . . . ?
C81 C82 C83 C78 2(2) . . . . ?
C81 C82 C83 N11 179.5(12) . . . . ?
C82 C83 N11 C64 -27.0(18) . . . . ?
C82 C83 N11 Cu4 164.3(11) . . . . ?
C83 C78 C79 C80 2(2) . . . . ?
C83 C78 N14 C77 -156.9(13) . . . . ?
C83 C78 N14 Cu4 15.7(13) . . . . ?
C84 C63 C64 N11 -132.5(15) . . . . ?
C84 C63 C64 O7 45(2) . . . . ?
C84 C63 N10 C62 6(2) . . . . ?
C84 C63 N10 Cu3 -162.3(11) . . . . ?
C84 C85 C86 C62 -1(2) . . . . ?
C86 C62 N10 C63 -3(2) . . . . ?
C86 C62 N10 Cu3 168.3(12) . . . . ?
C87 C9 C10 C11 172.4(14) . . . . ?
C87 C9 N3 C8 -172.3(13) . . . . ?
C87 C9 N3 Cu1 20.5(19) . . . . ?
C88 C46 C47 C48 -178.0(13) . . . . ?
C88 C46 C47 C52 5.5(19) . . . . ?
Cu3 Cu4 O9 C68 -71.2(11) . . . . ?
Cu4 Cu3 N9 C56 110.5(9) . . . . ?
Cu4 Cu3 N9 C61 -78.8(10) . . . . ?
Cu4 Cu3 O0AA C88 -102.8(10) . . . . ?
N1 C1 C2 C3 -177.8(12) . . . . ?
N1 C1 C2 N2 1.6(16) . . . . ?
N1 C1 C6 C5 176.7(13) . . . . ?
N1 C34 C35 C36 1(2) . . . . ?
N1 C34 C35 C44 -179.2(12) . . . . ?
N1 Cu1 N2 C2 -1.4(9) . . . . ?
N1 Cu1 N2 C7 169.9(13) . . . . ?
N1 Cu1 O5 C36 5.9(11) . . . . ?
N2 C2 C3 C4 -177.8(14) . . . . ?
N2 C7 C8 C12 177.1(15) . . . . ?
N2 C7 C8 N3 -1.0(19) . . . . ?
N3 C8 C12 C11 -3(2) . . . . ?
N3 C9 C10 C11 -1(2) . . . . ?
N3 C9 C87 N4 43.0(19) . . . . ?
N3 C9 C87 O3 -133.6(16) . . . . ?
N3 Cu1 N2 C2 172.1(10) . . . . ?
N3 Cu1 N2 C7 -16.5(12) . . . . ?
N3 Cu1 O5 C36 -169.6(11) . . . . ?
N4 C14 C15 C16 -179.6(12) . . . . ?
N4 C14 C15 N5 1.8(17) . . . . ?
N4 C14 C19 C18 179.3(13) . . . . ?
N4 Cu2 O2 C25 -61(2) . . . . ?
N5 C15 C16 C17 178.7(13) . . . . ?
N5 Cu2 O2 C25 14.0(12) . . . . ?
N8 C45 C46 C47 -177.9(13) . . . . ?
N8 C45 C46 C88 -1(2) . . . . ?
N8 C55 C56 C57 180.0(11) . . . . ?
N8 C55 C56 N9 2.7(15) . . . . ?
N8 C55 C60 C59 177.9(13) . . . . ?
N8 Cu3 N9 C56 0.1(9) . . . . ?
N8 Cu3 N9 C61 170.8(10) . . . . ?
N8 Cu3 O0AA C88 8.3(10) . . . . ?
N9 C56 C57 C58 178.2(14) . . . . ?
N9 C61 C62 C86 -179.4(14) . . . . ?
N9 C61 C62 N10 2.5(18) . . . . ?
N10 C62 C86 C85 0(2) . . . . ?
N10 C63 C64 N11 47.9(19) . . . . ?
N10 C63 C64 O7 -134.3(15) . . . . ?
N10 C63 C84 C85 -8(2) . . . . ?
N10 Cu3 N9 C56 174.2(10) . . . . ?
N10 Cu3 N9 C61 -15.1(10) . . . . ?
N10 Cu3 O0AA C88 -167.6(10) . . . . ?
N11 Cu4 O9 C68 -62(2) . . . . ?
N12 C65 O8 Cu4 175.4(11) . . . . ?
N14 C78 C79 C80 -179.1(13) . . . . ?
N14 C78 C83 C82 179.4(11) . . . . ?
N14 C78 C83 N11 1.7(16) . . . . ?
N14 Cu4 O9 C68 15.9(12) . . . . ?
N27 C26 O6 Cu2 176.7(11) . . . . ?
O3 C87 N4 C14 11(2) . . . . ?
O3 C87 N4 Cu2 -178.9(14) . . . . ?
O4 C7 C8 C12 4(2) . . . . ?
O4 C7 C8 N3 -173.7(14) . . . . ?
O4 C7 N2 C2 -5(3) . . . . ?
O4 C7 N2 Cu1 -175.0(17) . . . . ?
O5 C36 C37 C38 175.7(13) . . . . ?
O6 C26 N27 C28 -1(3) . . . . ?
O6 C26 N27 C29 -175.6(14) . . . . ?
O6 Cu2 O2 C25 173.5(12) . . . . ?
O7 C64 N11 C83 15(2) . . . . ?
O7 C64 N11 Cu4 -178.4(13) . . . . ?
O8 C65 N12 C66 179.8(16) . . . . ?
O8 C65 N12 C67 1(2) . . . . ?
O8 Cu4 O9 C68 177.4(11) . . . . ?
O9 C68 C76 C75 -179.7(14) . . . . ?
O10 C61 C62 C86 1(2) . . . . ?
O10 C61 C62 N10 -176.8(14) . . . . ?
O10 C61 N9 C56 1(2) . . . . ?
O10 C61 N9 Cu3 -168.8(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.57743
2 0.42257

