# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# 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. 
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data_p21byn
_database_code_depnum_ccdc_archive 'CCDC 1430317'
_audit_update_record             
;
2015-10-09 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;
_audit_creation_date             2015-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.21 svn.r3230 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C49 H49 Mn2 N6 O8, C H4 O'
_chemical_formula_sum            'C50 H53 Mn2 N6 O9'
_chemical_formula_weight         991.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.460(2)
_cell_length_b                   12.325(2)
_cell_length_c                   18.253(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.73(3)
_cell_angle_gamma                90
_cell_volume                     2345.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1034
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45777
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.164
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_type           
'silicon double crystal monochromated synchrotron'
_diffrn_source                   'Australian Synchrotron MX1'
_diffrn_measurement_device_type  'ADSC Quantum Detector'
_diffrn_measurement_method       'π  scans'
_diffrn_radiation_wavelength     0.71074
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5478
_reflns_number_total             6854
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.733
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         6854
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.038
_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)+(0.0952P)²+3.7876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1797
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) O5(0.5) H5A(0.5) C26(0.5)
 H26A(0.5) H26B(0.5) H26C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12)
3.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
3.d Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_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
Mn1 Mn 0.90373(4) 0.96888(3) 0.56123(2) 0.01769(12) Uani 1 1 d . . . . .
O1 O 1.03329(19) 0.93090(16) 0.63434(10) 0.0237(4) Uani 1 1 d . . . . .
N1 N 0.7481(2) 1.01630(17) 0.49311(12) 0.0188(4) Uani 1 1 d . . . . .
N2 N 0.8247(2) 1.07356(18) 0.62794(12) 0.0213(4) Uani 1 1 d . . . . .
N3 N 1.2693(2) 0.89158(18) 0.86530(13) 0.0252(5) Uani 1 1 d . . . . .
C1 C 0.7151(2) 0.9824(2) 0.42578(14) 0.0221(5) Uani 1 1 d . . . . .
H1 H 0.7678 0.9326 0.4046 0.027 Uiso 1 1 calc R . . . .
C2 C 0.6037(3) 1.0181(2) 0.38451(15) 0.0254(5) Uani 1 1 d . . . . .
H2 H 0.5827 0.9913 0.3374 0.031 Uiso 1 1 calc R . . . .
C3 C 0.5262(3) 1.0932(2) 0.41464(15) 0.0242(5) Uani 1 1 d . . . . .
H3 H 0.4521 1.1178 0.3881 0.029 Uiso 1 1 calc R . . . .
C4 C 0.5600(2) 1.1329(2) 0.48659(14) 0.0221(5) Uani 1 1 d . . . . .
C5 C 0.4886(3) 1.2120(2) 0.52145(16) 0.0257(5) Uani 1 1 d . . . . .
H5 H 0.4138 1.2403 0.4978 0.031 Uiso 1 1 calc R . . . .
C6 C 0.5309(3) 1.2467(2) 0.59093(16) 0.0293(6) Uani 1 1 d . . . . .
H6 H 0.4850 1.3002 0.6133 0.035 Uiso 1 1 calc R . . . .
C7 C 0.6414(3) 1.2033(2) 0.62890(15) 0.0274(5) Uani 1 1 d . . . . .
H7 H 0.6668 1.2275 0.6761 0.033 Uiso 1 1 calc R . . . .
C8 C 0.7124(2) 1.1253(2) 0.59676(14) 0.0217(5) Uani 1 1 d . . . . .
C9 C 0.6724(2) 1.0913(2) 0.52433(13) 0.0199(4) Uani 1 1 d . . . . .
C10 C 0.8732(3) 1.0970(2) 0.69507(14) 0.0234(5) Uani 1 1 d . . . . .
H10 H 0.8329 1.1516 0.7197 0.028 Uiso 1 1 calc R . . . .
C11 C 0.9797(3) 1.0475(2) 0.73292(14) 0.0221(5) Uani 1 1 d . . . . .
C12 C 1.0141(3) 1.0813(2) 0.80647(14) 0.0248(5) Uani 1 1 d . . . . .
H12 H 0.9689 1.1382 0.8256 0.030 Uiso 1 1 calc R . . . .
C13 C 1.1104(3) 1.0337(2) 0.85003(14) 0.0249(5) Uani 1 1 d . . . . .
C14 C 1.1471(3) 1.0706(3) 0.92757(17) 0.0371(7) Uani 1 1 d . . . . .
H14A H 1.0979 1.0305 0.9614 0.045 Uiso 1 1 calc R . . . .
H14B H 1.1277 1.1471 0.9323 0.045 Uiso 1 1 calc R . . . .
C15 C 1.2893(4) 1.0516(3) 0.94654(19) 0.0405(8) Uani 1 1 d . . . . .
H15A H 1.3386 1.0949 0.9146 0.049 Uiso 1 1 calc R . . . .
H15B H 1.3126 1.0733 0.9969 0.049 Uiso 1 1 calc R . . . .
C16 C 1.3191(3) 0.9335(2) 0.93712(17) 0.0338(7) Uani 1 1 d . . . . .
H16A H 1.4113 0.9233 0.9428 0.041 Uiso 1 1 calc R . . . .
H16B H 1.2822 0.8922 0.9754 0.041 Uiso 1 1 calc R . . . .
C17 C 1.3286(3) 0.7905(2) 0.84332(18) 0.0340(6) Uani 1 1 d . . . . .
H17A H 1.3434 0.7437 0.8859 0.041 Uiso 1 1 calc R . . . .
H17B H 1.4110 0.8066 0.8251 0.041 Uiso 1 1 calc R . . . .
C18 C 1.2449(3) 0.7316(2) 0.78419(14) 0.0270(5) Uani 1 1 d . . . . .
H18A H 1.1669 0.7066 0.8040 0.032 Uiso 1 1 calc R . . . .
H18B H 1.2902 0.6690 0.7672 0.032 Uiso 1 1 calc R . . . .
C19 C 1.2120(3) 0.8089(3) 0.72049(15) 0.0328(6) Uani 1 1 d . . . . .
H19A H 1.2896 0.8299 0.6985 0.039 Uiso 1 1 calc R . . . .
H19B H 1.1555 0.7731 0.6832 0.039 Uiso 1 1 calc R . . . .
C20 C 1.1468(3) 0.9083(2) 0.74838(13) 0.0219(5) Uani 1 1 d . . . . .
C21 C 1.1770(3) 0.9440(2) 0.82144(14) 0.0219(5) Uani 1 1 d . . . . .
C22 C 1.0520(2) 0.9621(2) 0.70337(13) 0.0204(5) Uani 1 1 d . . . . .
O2 O 0.7881(2) 0.8302(2) 0.59000(13) 0.0356(5) Uani 1 1 d . . . . .
O3 O 0.7248(4) 0.7903(3) 0.69865(16) 0.0645(9) Uani 1 1 d . . . . .
C23 C 0.7949(3) 0.7804(3) 0.6496(2) 0.0417(8) Uani 1 1 d . . . . .
C24 C 0.9021(9) 0.7045(8) 0.6719(5) 0.058(2) Uiso 0.5 1 d . . P . .
H24A H 0.8822 0.6337 0.6523 0.086 Uiso 0.5 1 calc GR . P . .
H24B H 0.9134 0.7007 0.7246 0.086 Uiso 0.5 1 calc GR . P . .
H24C H 0.9797 0.7304 0.6533 0.086 Uiso 0.5 1 calc GR . P . .
O4 O 0.98378(17) 0.89530(13) 0.48607(9) 0.0185(3) Uani 1 1 d . . . . .
C25 C 1.0401(3) 0.79220(19) 0.50144(14) 0.0208(5) Uani 1 1 d . . . . .
H25A H 1.1110 0.7999 0.5379 0.031 Uiso 1 1 calc GR . . . .
H25B H 1.0700 0.7626 0.4573 0.031 Uiso 1 1 calc GR . . . .
H25C H 0.9774 0.7444 0.5195 0.031 Uiso 1 1 calc GR . . . .
O5 O 0.3982(6) 0.0501(6) 0.2360(3) 0.0599(18) Uani 0.5 1 d . . P . .
H5A H 0.4036 0.1108 0.2543 0.090 Uiso 0.5 1 calc GR . P . .
C26 C 0.3432(8) 0.0573(10) 0.1648(4) 0.062(3) Uani 0.5 1 d . . P . .
H26A H 0.3817 0.0046 0.1347 0.093 Uiso 0.5 1 calc GR . P . .
H26B H 0.3570 0.1288 0.1460 0.093 Uiso 0.5 1 calc GR . P . .
H26C H 0.2528 0.0437 0.1642 0.093 Uiso 0.5 1 calc GR . 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
Mn1 Mn1 3.2224(11) 3_776 ?
Mn1 O1 1.8811(19) . ?
Mn1 N1 2.051(2) . ?
Mn1 N2 1.999(2) . ?
Mn1 O2 2.182(2) . ?
Mn1 O4 1.8961(18) . ?
Mn1 O4 2.2583(18) 3_776 ?
O1 C22 1.316(3) . ?
N1 C1 1.317(3) . ?
N1 C9 1.371(3) . ?
N2 C8 1.414(3) . ?
N2 C10 1.319(3) . ?
N3 C16 1.464(4) . ?
N3 C17 1.462(4) . ?
N3 C21 1.365(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.405(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.419(4) . ?
C4 C5 1.411(4) . ?
C4 C9 1.410(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.404(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(4) . ?
C8 C9 1.417(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.401(4) . ?
C11 C12 1.423(3) . ?
C11 C22 1.428(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(4) . ?
C13 C14 1.506(4) . ?
C13 C21 1.429(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.517(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.501(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.517(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.520(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.511(4) . ?
C20 C21 1.415(4) . ?
C20 C22 1.401(3) . ?
O2 C23 1.245(4) . ?
O3 C23 1.210(5) . ?
C23 C24 1.491(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
O4 Mn1 2.2584(18) 3_776 ?
O4 C25 1.419(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O5 H5A 0.8200 . ?
O5 C26 1.380(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 Mn1 95.53(6) . 3_776 ?
O1 Mn1 N1 172.18(8) . . ?
O1 Mn1 N2 92.20(8) . . ?
O1 Mn1 O2 90.90(9) . . ?
O1 Mn1 O4 93.38(8) . . ?
O1 Mn1 O4 95.05(8) . 3_776 ?
N1 Mn1 Mn1 91.26(6) . 3_776 ?
N1 Mn1 O2 86.61(8) . . ?
N1 Mn1 O4 88.26(7) . 3_776 ?
N2 Mn1 Mn1 125.62(7) . 3_776 ?
N2 Mn1 N1 80.67(9) . . ?
N2 Mn1 O2 95.37(10) . . ?
N2 Mn1 O4 90.52(8) . 3_776 ?
O2 Mn1 Mn1 138.05(7) . 3_776 ?
O2 Mn1 O4 171.47(8) . 3_776 ?
O4 Mn1 Mn1 35.23(4) 3_776 3_776 ?
O4 Mn1 Mn1 43.40(5) . 3_776 ?
O4 Mn1 N1 94.21(8) . . ?
O4 Mn1 N2 168.19(8) . . ?
O4 Mn1 O2 94.94(9) . . ?
O4 Mn1 O4 78.63(8) . 3_776 ?
C22 O1 Mn1 130.41(17) . . ?
C1 N1 Mn1 127.54(18) . . ?
C1 N1 C9 119.1(2) . . ?
C9 N1 Mn1 113.39(16) . . ?
C8 N2 Mn1 114.66(17) . . ?
C10 N2 Mn1 124.06(18) . . ?
C10 N2 C8 121.2(2) . . ?
C17 N3 C16 114.7(2) . . ?
C21 N3 C16 122.7(2) . . ?
C21 N3 C17 122.5(2) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(2) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.5(2) . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 123.7(2) . . ?
C9 C4 C3 117.5(2) . . ?
C9 C4 C5 118.9(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(2) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.7(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
N2 C8 C9 114.5(2) . . ?
C7 C8 N2 127.1(2) . . ?
C7 C8 C9 118.4(2) . . ?
N1 C9 C4 122.0(2) . . ?
N1 C9 C8 116.8(2) . . ?
C4 C9 C8 121.3(2) . . ?
N2 C10 H10 116.8 . . ?
N2 C10 C11 126.3(2) . . ?
C11 C10 H10 116.8 . . ?
C10 C11 C12 117.8(2) . . ?
C10 C11 C22 124.0(2) . . ?
C12 C11 C22 118.1(2) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 C11 122.8(2) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 122.5(3) . . ?
C12 C13 C21 118.6(2) . . ?
C21 C13 C14 118.9(2) . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C13 C14 C15 109.7(3) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 C14 109.4(3) . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
N3 C16 C15 112.5(2) . . ?
N3 C16 H16A 109.1 . . ?
N3 C16 H16B 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N3 C17 H17A 109.3 . . ?
N3 C17 H17B 109.3 . . ?
N3 C17 C18 111.7(2) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
C17 C18 C19 109.0(3) . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 C18 109.3(2) . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
C21 C20 C19 119.8(2) . . ?
C22 C20 C19 120.2(2) . . ?
C22 C20 C21 119.9(2) . . ?
N3 C21 C13 119.7(2) . . ?
N3 C21 C20 119.9(2) . . ?
C20 C21 C13 120.5(2) . . ?
O1 C22 C11 122.3(2) . . ?
O1 C22 C20 117.8(2) . . ?
C20 C22 C11 119.9(2) . . ?
C23 O2 Mn1 127.1(2) . . ?
O2 C23 C24 122.4(5) . . ?
O3 C23 O2 127.0(3) . . ?
O3 C23 C24 110.4(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Mn1 O4 Mn1 101.37(8) . 3_776 ?
C25 O4 Mn1 119.09(15) . . ?
C25 O4 Mn1 121.24(15) . 3_776 ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 O5 H5A 109.5 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
Mn1 Mn1 O1 C22 129.3(2) 3_776 . . . ?
Mn1 Mn1 O4 C25 135.8(2) 3_776 . . . ?
Mn1 O1 C22 C11 -9.0(4) . . . . ?
Mn1 O1 C22 C20 170.96(19) . . . . ?
Mn1 N1 C1 C2 178.07(19) . . . . ?
Mn1 N1 C9 C4 -179.21(19) . . . . ?
Mn1 N1 C9 C8 0.8(3) . . . . ?
Mn1 N2 C8 C7 -177.4(2) . . . . ?
Mn1 N2 C8 C9 2.1(3) . . . . ?
Mn1 N2 C10 C11 -5.6(4) . . . . ?
Mn1 O2 C23 O3 100.7(4) . . . . ?
Mn1 O2 C23 C24 -74.0(6) . . . . ?
O1 Mn1 O4 Mn1 -94.48(9) . . . 3_776 ?
O1 Mn1 O4 C25 41.34(18) . . . . ?
N1 Mn1 O4 Mn1 87.37(8) . . . 3_776 ?
N1 Mn1 O4 C25 -136.81(17) . . . . ?
N1 C1 C2 C3 1.2(4) . . . . ?
N2 Mn1 O1 C22 3.2(2) . . . . ?
N2 Mn1 O4 Mn1 23.6(4) . . . 3_776 ?
N2 Mn1 O4 C25 159.4(4) . . . . ?
N2 C8 C9 N1 -1.9(3) . . . . ?
N2 C8 C9 C4 178.1(2) . . . . ?
N2 C10 C11 C12 -177.4(3) . . . . ?
N2 C10 C11 C22 -0.4(5) . . . . ?
N3 C17 C18 C19 53.8(4) . . . . ?
C1 N1 C9 C4 0.2(4) . . . . ?
C1 N1 C9 C8 -179.8(2) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 178.3(3) . . . . ?
C2 C3 C4 C9 -0.9(4) . . . . ?
C3 C4 C5 C6 -178.8(3) . . . . ?
C3 C4 C9 N1 0.8(4) . . . . ?
C3 C4 C9 C8 -179.1(2) . . . . ?
C4 C5 C6 C7 -1.8(4) . . . . ?
C5 C4 C9 N1 -178.4(2) . . . . ?
C5 C4 C9 C8 1.6(4) . . . . ?
C5 C6 C7 C8 1.1(5) . . . . ?
C6 C7 C8 N2 -179.5(3) . . . . ?
C6 C7 C8 C9 1.0(4) . . . . ?
C7 C8 C9 N1 177.7(2) . . . . ?
C7 C8 C9 C4 -2.3(4) . . . . ?
C8 N2 C10 C11 176.6(3) . . . . ?
C9 N1 C1 C2 -1.3(4) . . . . ?
C9 C4 C5 C6 0.4(4) . . . . ?
C10 N2 C8 C7 0.5(4) . . . . ?
C10 N2 C8 C9 -179.9(2) . . . . ?
C10 C11 C12 C13 175.5(3) . . . . ?
C10 C11 C22 O1 8.0(4) . . . . ?
C10 C11 C22 C20 -172.0(3) . . . . ?
C11 C12 C13 C14 179.4(3) . . . . ?
C11 C12 C13 C21 -2.1(4) . . . . ?
C12 C11 C22 O1 -175.0(2) . . . . ?
C12 C11 C22 C20 5.0(4) . . . . ?
C12 C13 C14 C15 -149.2(3) . . . . ?
C12 C13 C21 N3 -176.6(3) . . . . ?
C12 C13 C21 C20 2.5(4) . . . . ?
C13 C14 C15 C16 -57.8(4) . . . . ?
C14 C13 C21 N3 1.9(4) . . . . ?
C14 C13 C21 C20 -178.9(3) . . . . ?
C14 C15 C16 N3 51.1(4) . . . . ?
C16 N3 C17 C18 159.9(3) . . . . ?
C16 N3 C21 C13 -10.3(4) . . . . ?
C16 N3 C21 C20 170.5(3) . . . . ?
C17 N3 C16 C15 161.1(3) . . . . ?
C17 N3 C21 C13 171.3(3) . . . . ?
C17 N3 C21 C20 -7.8(4) . . . . ?
C17 C18 C19 C20 -57.1(3) . . . . ?
C18 C19 C20 C21 30.0(4) . . . . ?
C18 C19 C20 C22 -146.9(3) . . . . ?
C19 C20 C21 N3 3.1(4) . . . . ?
C19 C20 C21 C13 -176.1(3) . . . . ?
C19 C20 C22 O1 -7.7(4) . . . . ?
C19 C20 C22 C11 172.3(3) . . . . ?
C21 N3 C16 C15 -17.4(4) . . . . ?
C21 N3 C17 C18 -21.6(4) . . . . ?
C21 C13 C14 C15 32.3(4) . . . . ?
C21 C20 C22 O1 175.4(2) . . . . ?
C21 C20 C22 C11 -4.6(4) . . . . ?
C22 C11 C12 C13 -1.7(4) . . . . ?
C22 C20 C21 N3 180.0(2) . . . . ?
C22 C20 C21 C13 0.8(4) . . . . ?
O2 Mn1 O1 C22 -92.2(2) . . . . ?
O2 Mn1 O4 Mn1 174.33(8) . . . 3_776 ?
O2 Mn1 O4 C25 -49.85(18) . . . . ?
O4 Mn1 O1 C22 172.8(2) . . . . ?
O4 Mn1 O1 C22 93.9(2) 3_776 . . . ?
O4 Mn1 O4 Mn1 -0.002(1) 3_776 . . 3_776 ?
O4 Mn1 O4 C25 135.8(2) 3_776 . . . ?

_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_c2_a
_database_code_depnum_ccdc_archive 'CCDC 1430318'
_audit_update_record             
;
2015-10-09 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;
_audit_creation_date             2015-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.21 svn.r3230 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H20 N3 Ni0.5 O, H O0.5'
_chemical_formula_sum            'C22 H21 N3 Ni0.50 O1.50'
_chemical_formula_weight         380.77
_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'
Ni Ni 0.3393 1.1124 '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 2/c'
_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                   20.534(4)
_cell_length_b                   13.565(3)
_cell_length_c                   15.695(3)
_cell_angle_alpha                90
_cell_angle_beta                 125.65(3)
_cell_angle_gamma                90
_cell_volume                     3552.3(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59558
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.914
_diffrn_reflns_theta_min         2.005
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           
'silicon double crystal monochromated synchrotron'
_diffrn_source                   'Australian Synchrotron MX1'
_diffrn_measurement_device_type  'ADSC Quantum Detector'
_diffrn_measurement_method       'π  scans'
_diffrn_radiation_wavelength     0.71074
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3877
_reflns_number_total             4254
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.082
_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)+(0.0412P)²+5.3363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0883
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12)
;
_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
Ni1 Ni 0.5000 0.59222(2) 0.7500 0.01444(8) Uani 1 2 d S T P . .
O1 O 0.58700(6) 0.49057(8) 0.83697(8) 0.0183(2) Uani 1 1 d . . . . .
N1 N 0.42129(8) 0.70308(9) 0.64963(10) 0.0184(3) Uani 1 1 d . . . . .
N2 N 0.52764(8) 0.59575(9) 0.64573(10) 0.0168(2) Uani 1 1 d . . . . .
N3 N 0.85659(8) 0.38022(11) 1.02681(11) 0.0251(3) Uani 1 1 d . . . . .
C1 C 0.37617(10) 0.76295(12) 0.66059(13) 0.0227(3) Uani 1 1 d . . . . .
H1 H 0.3796 0.7597 0.7223 0.027 Uiso 1 1 calc R . . . .
C2 C 0.32299(10) 0.83162(13) 0.58350(14) 0.0262(3) Uani 1 1 d . . . . .
H2 H 0.2940 0.8748 0.5955 0.031 Uiso 1 1 calc R . . . .
C3 C 0.31492(10) 0.83347(12) 0.49066(13) 0.0253(3) Uani 1 1 d . . . . .
H3 H 0.2787 0.8766 0.4377 0.030 Uiso 1 1 calc R . . . .
C4 C 0.36170(9) 0.76980(12) 0.47538(12) 0.0216(3) Uani 1 1 d . . . . .
C5 C 0.35691(10) 0.76619(13) 0.38168(13) 0.0259(3) Uani 1 1 d . . . . .
H5 H 0.3202 0.8057 0.3250 0.031 Uiso 1 1 calc R . . . .
C6 C 0.40629(10) 0.70457(12) 0.37434(12) 0.0249(3) Uani 1 1 d . . . . .
H6 H 0.4016 0.7014 0.3118 0.030 Uiso 1 1 calc R . . . .
C7 C 0.46426(10) 0.64565(12) 0.46014(12) 0.0210(3) Uani 1 1 d . . . . .
H7 H 0.4980 0.6055 0.4539 0.025 Uiso 1 1 calc R . . . .
C8 C 0.47111(9) 0.64722(11) 0.55298(11) 0.0179(3) Uani 1 1 d . . . . .
C9 C 0.41682(9) 0.70717(11) 0.55943(12) 0.0184(3) Uani 1 1 d . . . . .
C10 C 0.59532(9) 0.56519(11) 0.66530(11) 0.0177(3) Uani 1 1 d . . . . .
H10 H 0.6043 0.5778 0.6146 0.021 Uiso 1 1 calc R . . . .
C11 C 0.65668(9) 0.51437(11) 0.75694(11) 0.0171(3) Uani 1 1 d . . . . .
C12 C 0.72878(9) 0.49510(11) 0.76731(12) 0.0194(3) Uani 1 1 d . . . . .
H12 H 0.7315 0.5133 0.7123 0.023 Uiso 1 1 calc R . . . .
C13 C 0.79459(9) 0.45153(12) 0.85298(12) 0.0208(3) Uani 1 1 d . . . . .
C14 C 0.87154(11) 0.44058(14) 0.86206(15) 0.0293(4) Uani 1 1 d . . . . .
H14A H 0.9000 0.5030 0.8834 0.035 Uiso 1 1 calc R . . . .
H14B H 0.8593 0.4232 0.7942 0.035 Uiso 1 1 calc R . . . .
C15 C 0.92448(11) 0.36173(16) 0.94141(16) 0.0345(4) Uani 1 1 d . . . . .
H15A H 0.9005 0.2974 0.9144 0.041 Uiso 1 1 calc R . . . .
H15B H 0.9766 0.3622 0.9537 0.041 Uiso 1 1 calc R . . . .
C16 C 0.93412(11) 0.38108(16) 1.04313(16) 0.0349(4) Uani 1 1 d . . . . .
H16A H 0.9684 0.3310 1.0941 0.042 Uiso 1 1 calc R . . . .
H16B H 0.9596 0.4446 1.0709 0.042 Uiso 1 1 calc R . . . .
C17 C 0.86087(11) 0.38309(14) 1.12309(14) 0.0303(4) Uani 1 1 d . . . . .
H17A H 0.8708 0.4501 1.1493 0.036 Uiso 1 1 calc R . . . .
H17B H 0.9050 0.3423 1.1761 0.036 Uiso 1 1 calc R . . . .
C18 C 0.78360(11) 0.34637(14) 1.10264(13) 0.0294(4) Uani 1 1 d . . . . .
H18A H 0.7864 0.3522 1.1663 0.035 Uiso 1 1 calc R . . . .
H18B H 0.7768 0.2772 1.0837 0.035 Uiso 1 1 calc R . . . .
C19 C 0.71133(10) 0.40402(13) 1.01504(13) 0.0241(3) Uani 1 1 d . . . . .
H19A H 0.6637 0.3637 0.9851 0.029 Uiso 1 1 calc R . . . .
H19B H 0.7044 0.4625 1.0446 0.029 Uiso 1 1 calc R . . . .
C20 C 0.79028(9) 0.42204(11) 0.93727(12) 0.0197(3) Uani 1 1 d . . . . .
C21 C 0.71895(9) 0.43478(11) 0.92870(12) 0.0183(3) Uani 1 1 d . . . . .
C22 C 0.65099(9) 0.48116(11) 0.83953(11) 0.0161(3) Uani 1 1 d . . . . .
O1W O 0.5000 0.31397(14) 0.7500 0.0356(4) Uani 1 2 d S T P . .
H1W H 0.4621(17) 0.354(2) 0.702(2) 0.070(9) Uiso 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
Ni1 O1 2.0281(12) 2_656 ?
Ni1 O1 2.0281(12) . ?
Ni1 N1 2.0945(14) . ?
Ni1 N1 2.0945(14) 2_656 ?
Ni1 N2 2.0213(13) . ?
Ni1 N2 2.0214(13) 2_656 ?
O1 C22 1.2973(18) . ?
N1 C1 1.317(2) . ?
N1 C9 1.365(2) . ?
N2 C8 1.4086(19) . ?
N2 C10 1.304(2) . ?
N3 C16 1.458(2) . ?
N3 C17 1.462(2) . ?
N3 C20 1.386(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.408(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.412(2) . ?
C4 C5 1.416(2) . ?
C4 C9 1.415(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.414(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(2) . ?
C8 C9 1.430(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.421(2) . ?
C11 C12 1.416(2) . ?
C11 C22 1.440(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(2) . ?
C13 C14 1.509(2) . ?
C13 C20 1.433(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.516(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.513(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.508(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.525(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C21 1.511(2) . ?
C20 C21 1.401(2) . ?
C21 C22 1.423(2) . ?
O1W H1W 0.89(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O1 94.32(7) 2_656 . ?
O1 Ni1 N1 170.12(5) . . ?
O1 Ni1 N1 89.49(6) . 2_656 ?
O1 Ni1 N1 89.49(6) 2_656 . ?
O1 Ni1 N1 170.12(5) 2_656 2_656 ?
N1 Ni1 N1 88.23(8) . 2_656 ?
N2 Ni1 O1 91.37(5) . 2_656 ?
N2 Ni1 O1 90.47(5) . . ?
N2 Ni1 O1 91.37(5) 2_656 . ?
N2 Ni1 O1 90.47(5) 2_656 2_656 ?
N2 Ni1 N1 80.32(5) 2_656 2_656 ?
N2 Ni1 N1 97.71(5) 2_656 . ?
N2 Ni1 N1 80.32(5) . . ?
N2 Ni1 N1 97.71(5) . 2_656 ?
N2 Ni1 N2 177.29(7) . 2_656 ?
C22 O1 Ni1 124.51(10) . . ?
C1 N1 Ni1 129.64(11) . . ?
C1 N1 C9 118.90(14) . . ?
C9 N1 Ni1 111.41(10) . . ?
C8 N2 Ni1 113.41(10) . . ?
C10 N2 Ni1 124.44(11) . . ?
C10 N2 C8 121.61(13) . . ?
C16 N3 C17 114.62(15) . . ?
C20 N3 C16 120.12(15) . . ?
C20 N3 C17 117.96(14) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.23(15) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.64(16) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.85(15) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 123.71(15) . . ?
C3 C4 C9 117.55(15) . . ?
C9 C4 C5 118.74(15) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.11(15) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.21(15) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.52(16) . . ?
C8 C7 H7 119.7 . . ?
N2 C8 C9 114.55(13) . . ?
C7 C8 N2 126.80(15) . . ?
C7 C8 C9 118.65(14) . . ?
N1 C9 C4 121.65(14) . . ?
N1 C9 C8 117.79(13) . . ?
C4 C9 C8 120.55(14) . . ?
N2 C10 H10 117.0 . . ?
N2 C10 C11 125.95(14) . . ?
C11 C10 H10 117.0 . . ?
C10 C11 C22 125.01(14) . . ?
C12 C11 C10 117.16(14) . . ?
C12 C11 C22 117.83(14) . . ?
C11 C12 H12 117.9 . . ?
C13 C12 C11 124.13(14) . . ?
C13 C12 H12 117.9 . . ?
C12 C13 C14 121.09(15) . . ?
C12 C13 C20 118.14(14) . . ?
C20 C13 C14 120.66(15) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 C15 110.92(15) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 C14 109.55(16) . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
N3 C16 C15 110.82(16) . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N3 C17 H17A 109.6 . . ?
N3 C17 H17B 109.6 . . ?
N3 C17 C18 110.44(15) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C17 C18 C19 111.88(15) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C21 C19 C18 113.28(14) . . ?
C21 C19 H19A 108.9 . . ?
C21 C19 H19B 108.9 . . ?
N3 C20 C13 119.84(14) . . ?
N3 C20 C21 120.13(14) . . ?
C21 C20 C13 120.02(14) . . ?
C20 C21 C19 121.93(14) . . ?
C20 C21 C22 121.32(14) . . ?
C22 C21 C19 116.71(14) . . ?
O1 C22 C11 123.61(13) . . ?
O1 C22 C21 117.96(13) . . ?
C21 C22 C11 118.43(13) . . ?

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
Ni1 O1 C22 C11 -23.3(2) . . . . ?
Ni1 O1 C22 C21 157.21(11) . . . . ?
Ni1 N1 C1 C2 -177.05(12) . . . . ?
Ni1 N1 C9 C4 173.80(11) . . . . ?
Ni1 N1 C9 C8 -7.44(17) . . . . ?
Ni1 N2 C8 C7 -165.87(13) . . . . ?
Ni1 N2 C8 C9 14.78(16) . . . . ?
Ni1 N2 C10 C11 7.8(2) . . . . ?
N1 C1 C2 C3 3.0(3) . . . . ?
N2 C8 C9 N1 -4.6(2) . . . . ?
N2 C8 C9 C4 174.21(13) . . . . ?
N2 C10 C11 C12 -174.60(14) . . . . ?
N2 C10 C11 C22 5.4(2) . . . . ?
N3 C17 C18 C19 -55.8(2) . . . . ?
N3 C20 C21 C19 0.0(2) . . . . ?
N3 C20 C21 C22 177.40(14) . . . . ?
C1 N1 C9 C4 -3.8(2) . . . . ?
C1 N1 C9 C8 174.97(14) . . . . ?
C1 C2 C3 C4 -2.3(3) . . . . ?
C2 C3 C4 C5 179.53(16) . . . . ?
C2 C3 C4 C9 -1.1(2) . . . . ?
C3 C4 C5 C6 177.86(16) . . . . ?
C3 C4 C9 N1 4.3(2) . . . . ?
C3 C4 C9 C8 -174.40(14) . . . . ?
C4 C5 C6 C7 -1.8(3) . . . . ?
C5 C4 C9 N1 -176.31(14) . . . . ?
C5 C4 C9 C8 5.0(2) . . . . ?
C5 C6 C7 C8 1.5(2) . . . . ?
C6 C7 C8 N2 -177.39(14) . . . . ?
C6 C7 C8 C9 1.9(2) . . . . ?
C7 C8 C9 N1 176.03(14) . . . . ?
C7 C8 C9 C4 -5.2(2) . . . . ?
C8 N2 C10 C11 178.85(14) . . . . ?
C9 N1 C1 C2 0.0(2) . . . . ?
C9 C4 C5 C6 -1.5(2) . . . . ?
C10 N2 C8 C7 22.2(2) . . . . ?
C10 N2 C8 C9 -157.18(14) . . . . ?
C10 C11 C12 C13 176.58(15) . . . . ?
C10 C11 C22 O1 3.1(2) . . . . ?
C10 C11 C22 C21 -177.41(14) . . . . ?
C11 C12 C13 C14 -175.16(15) . . . . ?
C11 C12 C13 C20 0.9(2) . . . . ?
C12 C11 C22 O1 -176.90(14) . . . . ?
C12 C11 C22 C21 2.6(2) . . . . ?
C12 C13 C14 C15 -160.48(16) . . . . ?
C12 C13 C20 N3 -178.12(15) . . . . ?
C12 C13 C20 C21 2.4(2) . . . . ?
C13 C14 C15 C16 -51.2(2) . . . . ?
C13 C20 C21 C19 179.45(15) . . . . ?
C13 C20 C21 C22 -3.1(2) . . . . ?
C14 C13 C20 N3 -2.0(2) . . . . ?
C14 C13 C20 C21 178.50(15) . . . . ?
C14 C15 C16 N3 59.7(2) . . . . ?
C16 N3 C17 C18 -159.95(16) . . . . ?
C16 N3 C20 C13 10.2(2) . . . . ?
C16 N3 C20 C21 -170.29(16) . . . . ?
C17 N3 C16 C15 171.01(16) . . . . ?
C17 N3 C20 C13 158.80(15) . . . . ?
C17 N3 C20 C21 -21.7(2) . . . . ?
C17 C18 C19 C21 35.5(2) . . . . ?
C18 C19 C21 C20 -7.9(2) . . . . ?
C18 C19 C21 C22 174.53(14) . . . . ?
C19 C21 C22 O1 -2.3(2) . . . . ?
C19 C21 C22 C11 178.10(14) . . . . ?
C20 N3 C16 C15 -39.4(2) . . . . ?
C20 N3 C17 C18 49.8(2) . . . . ?
C20 C13 C14 C15 23.5(2) . . . . ?
C20 C21 C22 O1 -179.91(14) . . . . ?
C20 C21 C22 C11 0.5(2) . . . . ?
C22 C11 C12 C13 -3.5(2) . . . . ?

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

data_p2byc
_database_code_depnum_ccdc_archive 'CCDC 1430319'
_audit_update_record             
;
2015-10-09 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;
_audit_creation_date             2015-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.21 svn.r3230 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '3(C24 H23 Cu N3 O3), C H4 O'
_chemical_formula_sum            'C73 H73 Cu3 N9 O10'
_chemical_formula_weight         1427.02
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.9270(18)
_cell_length_b                   23.859(5)
_cell_length_c                   29.072(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.29(3)
_cell_angle_gamma                90
_cell_volume                     6127(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            124197
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.074
_diffrn_reflns_theta_min         1.109
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           
'silicon double crystal monochromated synchrotron'
_diffrn_source                   'Australian Synchrotron MX1'
_diffrn_measurement_device_type  'ADSC Quantum Detector'
_diffrn_measurement_method       'π  scans'
_diffrn_radiation_wavelength     0.71074
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15640
_reflns_number_total             17920
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.464
_refine_diff_density_min         -4.124
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.0026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         17920
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0816
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1225P)²+24.7129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2296
_refine_ls_wR_factor_ref         0.2350
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: H61C(0.5) H61D(0.5) H61A(0.5) H61B(0.5) C62A(0.5) H62A(0.5)
 H62B(0.5) C62B(0.5) H62C(0.5) H62D(0.5) H63C(0.5) H63D(0.5) H63A(0.5) H63B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C61(H61C,H61D), C61(H61A,H61B), C62A(H62A,
 H62B), C62B(H62C,H62D), C63(H63C,H63D), C63(H63A,H63B), C64(H64A,H64B),
 C65(H65A,H65B), C66(H66A,H66B), C70(H70A,H70B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C25(H25),
 C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C34(H34), C36(H36), C48(H48),
  C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C57(H57), C59(H59)
3.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C47(H47A,H47B,H47C), C73(H73A,H73B,H73C), C1S(H1SA,H1SB,
 H1SC)
3.d Idealised tetrahedral OH refined as rotating group:
 O1S(H1S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.65982(5) 0.18947(2) 0.78268(2) 0.01460(11) Uani 1 1 d . . . . .
O1 O 0.7453(3) 0.17681(10) 0.72750(9) 0.0191(5) Uani 1 1 d . . . . .
N1 N 0.5338(3) 0.19681(14) 0.83346(11) 0.0193(6) Uani 1 1 d . . . . .
N2 N 0.6644(3) 0.11104(12) 0.80070(9) 0.0147(5) Uani 1 1 d . . . . .
N3 N 1.0295(3) 0.08673(15) 0.62386(11) 0.0221(6) Uani 1 1 d . . . . .
C1 C 0.4665(5) 0.24210(18) 0.84644(15) 0.0269(8) Uani 1 1 d . . . . .
H1 H 0.4820 0.2761 0.8322 0.032 Uiso 1 1 calc R . . . .
C2 C 0.3717(5) 0.2408(2) 0.88132(16) 0.0324(9) Uani 1 1 d . . . . .
H2 H 0.3268 0.2735 0.8901 0.039 Uiso 1 1 calc R . . . .
C3 C 0.3467(5) 0.1918(2) 0.90172(15) 0.0327(10) Uani 1 1 d . . . . .
H3 H 0.2832 0.1906 0.9244 0.039 Uiso 1 1 calc R . . . .
C4 C 0.4167(4) 0.14195(19) 0.88891(12) 0.0237(7) Uani 1 1 d . . . . .
C5 C 0.3966(5) 0.0883(2) 0.90783(14) 0.0301(9) Uani 1 1 d . . . . .
H5 H 0.3343 0.0839 0.9306 0.036 Uiso 1 1 calc R . . . .
C6 C 0.4686(5) 0.0432(2) 0.89256(14) 0.0289(8) Uani 1 1 d . . . . .
H6 H 0.4547 0.0082 0.9053 0.035 Uiso 1 1 calc R . . . .
C7 C 0.5643(4) 0.04798(17) 0.85788(13) 0.0226(7) Uani 1 1 d . . . . .
H7 H 0.6143 0.0165 0.8489 0.027 Uiso 1 1 calc R . . . .
C8 C 0.5836(4) 0.09900(15) 0.83748(11) 0.0168(6) Uani 1 1 d . . . . .
C9 C 0.5105(4) 0.14660(16) 0.85369(11) 0.0187(6) Uani 1 1 d . . . . .
C10 C 0.7321(4) 0.07143(14) 0.77981(11) 0.0152(6) Uani 1 1 d . . . . .
H10 H 0.7330 0.0355 0.7923 0.018 Uiso 1 1 calc R . . . .
C11 C 0.8033(4) 0.07886(14) 0.74012(11) 0.0148(6) Uani 1 1 d . . . . .
C12 C 0.8736(4) 0.03084(15) 0.72373(12) 0.0181(6) Uani 1 1 d . . . . .
H12 H 0.8694 -0.0029 0.7395 0.022 Uiso 1 1 calc R . . . .
C13 C 0.9471(4) 0.03224(15) 0.68576(13) 0.0193(6) Uani 1 1 d . . . . .
C14 C 1.0218(4) -0.01992(18) 0.67032(15) 0.0263(8) Uani 1 1 d . . . . .
H14A H 0.9604 -0.0524 0.6750 0.032 Uiso 1 1 calc R . . . .
H14B H 1.1200 -0.0248 0.6891 0.032 Uiso 1 1 calc R . . . .
C15 C 1.0415(5) -0.0160(2) 0.61953(16) 0.0316(9) Uani 1 1 d . . . . .
H15A H 1.1030 -0.0470 0.6114 0.038 Uiso 1 1 calc R . . . .
H15B H 0.9436 -0.0181 0.6002 0.038 Uiso 1 1 calc R . . . .
C16 C 1.1172(5) 0.0387(2) 0.61125(16) 0.0298(8) Uani 1 1 d . . . . .
H16A H 1.2172 0.0395 0.6294 0.036 Uiso 1 1 calc R . . . .
H16B H 1.1293 0.0414 0.5787 0.036 Uiso 1 1 calc R . . . .
C17 C 1.0648(5) 0.1391(2) 0.60380(16) 0.0311(9) Uani 1 1 d . . . . .
H17A H 1.0837 0.1330 0.5721 0.037 Uiso 1 1 calc R . . . .
H17B H 1.1558 0.1546 0.6214 0.037 Uiso 1 1 calc R . . . .
C18 C 0.9362(5) 0.1794(2) 0.60392(16) 0.0317(9) Uani 1 1 d . . . . .
H18A H 0.8477 0.1651 0.5842 0.038 Uiso 1 1 calc R . . . .
H18B H 0.9631 0.2150 0.5912 0.038 Uiso 1 1 calc R . . . .
C19 C 0.8983(4) 0.18860(16) 0.65283(13) 0.0218(7) Uani 1 1 d . . . . .
H19A H 0.9764 0.2113 0.6705 0.026 Uiso 1 1 calc R . . . .
H19B H 0.8029 0.2085 0.6512 0.026 Uiso 1 1 calc R . . . .
C20 C 0.8868(4) 0.13321(15) 0.67689(11) 0.0160(6) Uani 1 1 d . . . . .
C21 C 0.9565(4) 0.08463(16) 0.66186(11) 0.0171(6) Uani 1 1 d . . . . .
C22 C 0.8096(4) 0.13100(14) 0.71582(11) 0.0147(6) Uani 1 1 d . . . . .
O2 O 0.6580(3) 0.27008(11) 0.77146(10) 0.0239(5) Uani 1 1 d . . . . .
O3 O 0.8896(4) 0.25965(16) 0.80946(13) 0.0417(8) Uani 1 1 d . . . . .
C23 C 0.7884(5) 0.28924(17) 0.78784(14) 0.0280(8) Uani 1 1 d . . . . .
C24 C 0.8157(9) 0.3504(2) 0.7797(3) 0.0605(19) Uani 1 1 d . . . . .
H24A H 0.8193 0.3566 0.7473 0.091 Uiso 1 1 calc GR . . . .
H24B H 0.9101 0.3615 0.7974 0.091 Uiso 1 1 calc GR . . . .
H24C H 0.7350 0.3721 0.7893 0.091 Uiso 1 1 calc GR . . . .
Cu2 Cu 0.08113(5) 0.47294(2) 0.34963(2) 0.02077(12) Uani 1 1 d . . . . .
O4 O -0.0456(3) 0.46411(12) 0.39629(9) 0.0222(5) Uani 1 1 d . . . . .
N4 N 0.2171(4) 0.47740(17) 0.30065(12) 0.0274(7) Uani 1 1 d . . . . .
N5 N 0.0699(3) 0.39458(15) 0.33190(11) 0.0214(6) Uani 1 1 d . . . . .
N6 N -0.2995(4) 0.37509(15) 0.50927(12) 0.0236(6) Uani 1 1 d . . . . .
C25 C 0.2972(5) 0.5209(2) 0.28913(16) 0.0333(10) Uani 1 1 d . . . . .
H25 H 0.2892 0.5549 0.3041 0.040 Uiso 1 1 calc R . . . .
C26 C 0.3941(5) 0.5170(3) 0.25491(17) 0.0398(12) Uani 1 1 d . . . . .
H26 H 0.4498 0.5479 0.2479 0.048 Uiso 1 1 calc R . . . .
C27 C 0.4050(5) 0.4674(3) 0.23231(16) 0.0396(12) Uani 1 1 d . . . . .
H27 H 0.4671 0.4646 0.2093 0.047 Uiso 1 1 calc R . . . .
C28 C 0.3217(4) 0.4202(2) 0.24378(14) 0.0326(10) Uani 1 1 d . . . . .
C29 C 0.3300(5) 0.3667(3) 0.22370(15) 0.0379(12) Uani 1 1 d . . . . .
H29 H 0.3897 0.3610 0.2004 0.045 Uiso 1 1 calc R . . . .
C30 C 0.2495(5) 0.3234(3) 0.23875(16) 0.0381(11) Uani 1 1 d . . . . .
H30 H 0.2561 0.2883 0.2252 0.046 Uiso 1 1 calc R . . . .
C31 C 0.1571(5) 0.3294(2) 0.27386(15) 0.0312(9) Uani 1 1 d . . . . .
H31 H 0.1025 0.2991 0.2827 0.037 Uiso 1 1 calc R . . . .
C32 C 0.1486(4) 0.3808(2) 0.29491(13) 0.0257(8) Uani 1 1 d . . . . .
C33 C 0.2292(4) 0.4267(2) 0.27920(13) 0.0277(8) Uani 1 1 d . . . . .
C34 C 0.0069(4) 0.35500(17) 0.35457(12) 0.0206(7) Uani 1 1 d . . . . .
H34 H 0.0140 0.3184 0.3441 0.025 Uiso 1 1 calc R . . . .
C35 C -0.0700(4) 0.36322(16) 0.39302(12) 0.0191(6) Uani 1 1 d . . . . .
C36 C -0.1302(4) 0.31546(16) 0.41304(13) 0.0207(7) Uani 1 1 d . . . . .
H36 H -0.1164 0.2805 0.4001 0.025 Uiso 1 1 calc R . . . .
C37 C -0.2069(4) 0.31797(16) 0.45001(13) 0.0209(7) Uani 1 1 d . . . . .
C38 C -0.2708(5) 0.26589(17) 0.46928(17) 0.0291(8) Uani 1 1 d . . . . .
H38A H -0.2037 0.2345 0.4664 0.035 Uiso 1 1 calc R . . . .
H38B H -0.3685 0.2573 0.4515 0.035 Uiso 1 1 calc R . . . .
C39 C -0.2886(6) 0.2741(2) 0.52020(17) 0.0345(9) Uani 1 1 d . . . . .
H39A H -0.3424 0.2425 0.5309 0.041 Uiso 1 1 calc R . . . .
H39B H -0.1895 0.2761 0.5389 0.041 Uiso 1 1 calc R . . . .
C40 C -0.3740(5) 0.3268(2) 0.52596(17) 0.0328(9) Uani 1 1 d . . . . .
H40A H -0.4754 0.3236 0.5089 0.039 Uiso 1 1 calc R . . . .
H40B H -0.3826 0.3320 0.5586 0.039 Uiso 1 1 calc R . . . .
C41 C -0.2225(5) 0.47270(19) 0.52191(15) 0.0299(8) Uani 1 1 d . . . . .
H41A H -0.2545 0.5088 0.5324 0.036 Uiso 1 1 calc R . . . .
H41B H -0.1293 0.4623 0.5414 0.036 Uiso 1 1 calc R . . . .
C42 C -0.1944(4) 0.47734(16) 0.47194(13) 0.0224(7) Uani 1 1 d . . . . .
H42A H -0.2802 0.4956 0.4537 0.027 Uiso 1 1 calc R . . . .
H42B H -0.1056 0.5003 0.4705 0.027 Uiso 1 1 calc R . . . .
C43 C -0.1710(4) 0.42039(15) 0.45147(12) 0.0183(6) Uani 1 1 d . . . . .
C44 C -0.2275(4) 0.37173(15) 0.47050(12) 0.0178(6) Uani 1 1 d . . . . .
C45 C -0.0926(4) 0.41747(16) 0.41275(12) 0.0186(6) Uani 1 1 d . . . . .
O5 O 0.1225(4) 0.55098(14) 0.36707(10) 0.0300(6) Uani 1 1 d . . . . .
O6 O -0.0905(5) 0.56532(15) 0.31852(13) 0.0430(9) Uani 1 1 d . . . . .
C46 C 0.0201(6) 0.58326(19) 0.34551(15) 0.0321(9) Uani 1 1 d . . . . .
C47 C 0.0444(8) 0.6450(2) 0.3540(2) 0.0463(12) Uani 1 1 d . . . . .
H47A H 0.1260 0.6577 0.3384 0.069 Uiso 1 1 calc GR . . . .
H47B H 0.0693 0.6517 0.3867 0.069 Uiso 1 1 calc GR . . . .
H47C H -0.0464 0.6649 0.3422 0.069 Uiso 1 1 calc GR . . . .
Cu3 Cu 0.30270(6) 0.19325(2) 0.52456(2) 0.02742(14) Uani 1 1 d . . . . .
O7 O 0.3294(3) 0.11745(12) 0.51679(10) 0.0228(5) Uani 1 1 d . . . . .
N7 N 0.2599(3) 0.27199(13) 0.54085(10) 0.0173(5) Uani 1 1 d . . . . .
N8 N 0.4265(3) 0.19406(12) 0.58652(11) 0.0160(5) Uani 1 1 d . . . . .
N9 N 0.3906(4) -0.07433(13) 0.55628(12) 0.0226(6) Uani 1 1 d . . . . .
C48 C 0.1699(4) 0.30874(16) 0.51646(13) 0.0212(7) Uani 1 1 d . . . . .
H48 H 0.1167 0.2975 0.4881 0.025 Uiso 1 1 calc R . . . .
C49 C 0.1511(5) 0.36416(17) 0.53157(15) 0.0262(8) Uani 1 1 d . . . . .
H49 H 0.0879 0.3890 0.5133 0.031 Uiso 1 1 calc R . . . .
C50 C 0.2278(5) 0.38087(16) 0.57370(14) 0.0260(8) Uani 1 1 d . . . . .
H50 H 0.2171 0.4173 0.5842 0.031 Uiso 1 1 calc R . . . .
C51 C 0.3232(4) 0.34246(15) 0.60098(13) 0.0217(7) Uani 1 1 d . . . . .
C52 C 0.4039(5) 0.35561(17) 0.64522(15) 0.0285(8) Uani 1 1 d . . . . .
H52 H 0.3977 0.3913 0.6576 0.034 Uiso 1 1 calc R . . . .
C53 C 0.4912(5) 0.31523(17) 0.66968(15) 0.0279(8) Uani 1 1 d . . . . .
H53 H 0.5436 0.3241 0.6988 0.033 Uiso 1 1 calc R . . . .
C54 C 0.5038(4) 0.26044(16) 0.65186(13) 0.0207(7) Uani 1 1 d . . . . .
H54 H 0.5632 0.2339 0.6694 0.025 Uiso 1 1 calc R . . . .
C55 C 0.4283(4) 0.24624(14) 0.60856(12) 0.0161(6) Uani 1 1 d . . . . .
C56 C 0.3357(4) 0.28783(14) 0.58295(12) 0.0169(6) Uani 1 1 d . . . . .
C57 C 0.4970(3) 0.14909(14) 0.60662(12) 0.0156(6) Uani 1 1 d . . . . .
H57 H 0.5610 0.1544 0.6345 0.019 Uiso 1 1 calc R . . . .
C58 C 0.4819(3) 0.09464(14) 0.58889(11) 0.0147(6) Uani 1 1 d . . . . .
C59 C 0.5524(4) 0.05052(14) 0.61731(12) 0.0158(6) Uani 1 1 d . . . . .
H59 H 0.6189 0.0597 0.6439 0.019 Uiso 1 1 calc R . . . .
C60 C 0.5256(4) -0.00464(14) 0.60688(12) 0.0169(6) Uani 1 1 d . . . . .
C61 C 0.5987(5) -0.05106(16) 0.63738(16) 0.0294(8) Uani 1 1 d . . . . .
H61C H 0.6948 -0.0608 0.6276 0.035 Uiso 0.5 1 calc R . P A 2
H61D H 0.6185 -0.0380 0.6693 0.035 Uiso 0.5 1 calc R . P A 2
H61A H 0.6959 -0.0383 0.6532 0.035 Uiso 0.5 1 calc R . P B 1
H61B H 0.5355 -0.0601 0.6608 0.035 Uiso 0.5 1 calc R . P B 1
C62A C 0.5031(11) -0.1005(3) 0.6350(3) 0.0307(19) Uani 0.5 1 d . . P C 2
H62A H 0.4092 -0.0919 0.6467 0.037 Uiso 0.5 1 calc R . P C 2
H62B H 0.5541 -0.1302 0.6540 0.037 Uiso 0.5 1 calc R . P C 2
C62B C 0.6207(12) -0.1014(5) 0.6104(4) 0.042(2) Uani 0.5 1 d . . P C 1
H62C H 0.6614 -0.1313 0.6312 0.050 Uiso 0.5 1 calc R . P C 1
H62D H 0.6926 -0.0937 0.5892 0.050 Uiso 0.5 1 calc R . P C 1
C63 C 0.4691(6) -0.11979(18) 0.5830(2) 0.0404(12) Uani 1 1 d . . . . .
H63C H 0.5629 -0.1284 0.5713 0.049 Uiso 0.5 1 calc R . P C 2
H63D H 0.4066 -0.1532 0.5804 0.049 Uiso 0.5 1 calc R . P C 2
H63A H 0.4870 -0.1499 0.5620 0.049 Uiso 0.5 1 calc R . P C 1
H63B H 0.4050 -0.1344 0.6044 0.049 Uiso 0.5 1 calc R . P C 1
C64 C 0.2955(4) -0.09194(17) 0.51340(15) 0.0257(8) Uani 1 1 d . . . . .
H64A H 0.2464 -0.1272 0.5187 0.031 Uiso 1 1 calc R . . . .
H64B H 0.3583 -0.0979 0.4893 0.031 Uiso 1 1 calc R . . . .
C65 C 0.1761(4) -0.04816(18) 0.49732(14) 0.0247(7) Uani 1 1 d . . . . .
H65A H 0.1059 -0.0452 0.5197 0.030 Uiso 1 1 calc R . . . .
H65B H 0.1196 -0.0594 0.4677 0.030 Uiso 1 1 calc R . . . .
C66 C 0.2511(4) 0.00886(17) 0.49211(12) 0.0212(7) Uani 1 1 d . . . . .
H66A H 0.3050 0.0080 0.4654 0.025 Uiso 1 1 calc R . . . .
H66B H 0.1738 0.0376 0.4867 0.025 Uiso 1 1 calc R . . . .
C67 C 0.3598(4) 0.02301(15) 0.53505(12) 0.0170(6) Uani 1 1 d . . . . .
C68 C 0.4239(4) -0.01910(14) 0.56540(12) 0.0163(6) Uani 1 1 d . . . . .
C69 C 0.3888(3) 0.08019(15) 0.54577(11) 0.0157(6) Uani 1 1 d . . . . .
C70 C -0.3434(5) 0.42923(19) 0.52651(15) 0.0294(8) Uani 1 1 d . . . . .
H70A H -0.3573 0.4258 0.5589 0.035 Uiso 1 1 calc R . . . .
H70B H -0.4388 0.4411 0.5089 0.035 Uiso 1 1 calc R . . . .
O8 O 0.2183(4) 0.20009(14) 0.45901(12) 0.0337(7) Uani 1 1 d . . . . .
O9 O 0.0150(4) 0.17293(18) 0.48832(15) 0.0450(9) Uani 1 1 d . . . . .
C72 C 0.0827(5) 0.1800(2) 0.4539(2) 0.0360(10) Uani 1 1 d . . . . .
C73 C 0.0142(7) 0.1660(3) 0.4061(2) 0.0480(13) Uani 1 1 d . . . . .
H73A H 0.0262 0.1971 0.3860 0.072 Uiso 1 1 calc GR . . . .
H73B H -0.0916 0.1584 0.4056 0.072 Uiso 1 1 calc GR . . . .
H73C H 0.0633 0.1336 0.3957 0.072 Uiso 1 1 calc GR . . . .
C1S C 0.7409(12) -0.1604(4) 0.7396(3) 0.082(3) Uani 1 1 d . . . . .
H1SA H 0.7945 -0.1602 0.7132 0.123 Uiso 1 1 calc GR . . . .
H1SB H 0.6515 -0.1830 0.7327 0.123 Uiso 1 1 calc GR . . . .
H1SC H 0.8048 -0.1757 0.7660 0.123 Uiso 1 1 calc GR . . . .
O1S O 0.7002(6) -0.1061(2) 0.74940(18) 0.0665(14) Uani 1 1 d . . . . .
H1S H 0.7706 -0.0909 0.7661 0.100 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.897(3) . ?
Cu1 N1 1.988(3) . ?
Cu1 N2 1.942(3) . ?
Cu1 O2 1.950(3) . ?
O1 C22 1.302(4) . ?
N1 C1 1.318(5) . ?
N1 C9 1.364(5) . ?
N2 C8 1.403(4) . ?
N2 C10 1.317(4) . ?
N3 C16 1.465(5) . ?
N3 C17 1.432(6) . ?
N3 C21 1.362(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.412(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.344(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.418(6) . ?
C4 C5 1.415(6) . ?
C4 C9 1.417(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.360(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.417(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.375(5) . ?
C8 C9 1.423(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.406(5) . ?
C11 C12 1.421(5) . ?
C11 C22 1.436(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(5) . ?
C13 C14 1.510(5) . ?
C13 C21 1.438(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.515(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.505(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.499(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.524(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.506(5) . ?
C20 C21 1.414(5) . ?
C20 C22 1.409(5) . ?
O2 C23 1.277(5) . ?
O3 C23 1.243(5) . ?
C23 C24 1.504(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
Cu2 O4 1.899(3) . ?
Cu2 N4 2.003(3) . ?
Cu2 N5 1.938(4) . ?
Cu2 O5 1.951(3) . ?
O4 C45 1.304(5) . ?
N4 C25 1.329(6) . ?
N4 C33 1.373(6) . ?
N5 C32 1.406(5) . ?
N5 C34 1.323(5) . ?
N6 C40 1.449(5) . ?
N6 C44 1.378(5) . ?
N6 C70 1.460(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.412(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.364(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.416(8) . ?
C28 C29 1.408(8) . ?
C28 C33 1.418(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.367(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.409(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.377(6) . ?
C32 C33 1.421(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.407(5) . ?
C35 C36 1.420(5) . ?
C35 C45 1.442(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.356(5) . ?
C37 C38 1.508(5) . ?
C37 C44 1.437(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.524(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.491(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.513(5) . ?
C41 C70 1.517(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.510(5) . ?
C43 C44 1.410(5) . ?
C43 C45 1.410(5) . ?
O5 C46 1.287(6) . ?
O6 C46 1.246(6) . ?
C46 C47 1.503(7) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
Cu3 O7 1.842(3) . ?
Cu3 N7 1.988(3) . ?
Cu3 N8 1.973(3) . ?
Cu3 O8 1.952(3) . ?
O7 C69 1.286(4) . ?
N7 C48 1.324(4) . ?
N7 C56 1.364(4) . ?
N8 C55 1.399(4) . ?
N8 C57 1.335(4) . ?
N9 C63 1.454(6) . ?
N9 C64 1.465(5) . ?
N9 C68 1.369(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.411(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.373(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.414(5) . ?
C51 C52 1.416(5) . ?
C51 C56 1.415(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.372(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.417(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.382(5) . ?
C55 C56 1.430(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.397(5) . ?
C58 C59 1.427(4) . ?
C58 C69 1.442(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.364(5) . ?
C60 C61 1.507(5) . ?
C60 C68 1.443(5) . ?
C61 H61C 0.9700 . ?
C61 H61D 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62A 1.452(8) . ?
C61 C62B 1.463(12) . ?
C62A H62A 0.9700 . ?
C62A H62B 0.9700 . ?
C62A C63 1.569(11) . ?
C62B H62C 0.9700 . ?
C62B H62D 0.9700 . ?
C62B C63 1.532(12) . ?
C63 H63C 0.9700 . ?
C63 H63D 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.517(6) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.533(6) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.505(5) . ?
C67 C68 1.403(5) . ?
C67 C69 1.415(5) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
O8 C72 1.291(6) . ?
O9 C72 1.253(7) . ?
C72 C73 1.473(8) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C1S O1S 1.388(10) . ?
O1S H1S 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
O1 Cu1 N1 168.88(13) . . ?
O1 Cu1 N2 94.54(11) . . ?
O1 Cu1 O2 90.59(12) . . ?
N2 Cu1 N1 82.92(13) . . ?
N2 Cu1 O2 174.04(12) . . ?
O2 Cu1 N1 92.60(13) . . ?
C22 O1 Cu1 126.9(2) . . ?
C1 N1 Cu1 128.0(3) . . ?
C1 N1 C9 119.5(3) . . ?
C9 N1 Cu1 112.4(2) . . ?
C8 N2 Cu1 114.2(2) . . ?
C10 N2 Cu1 124.1(2) . . ?
C10 N2 C8 121.7(3) . . ?
C17 N3 C16 115.0(3) . . ?
C21 N3 C16 120.7(4) . . ?
C21 N3 C17 121.4(3) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(4) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 124.9(4) . . ?
C5 C4 C9 118.2(4) . . ?
C9 C4 C3 116.9(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.1(4) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
N2 C8 C9 113.6(3) . . ?
C7 C8 N2 128.3(3) . . ?
C7 C8 C9 118.1(3) . . ?
N1 C9 C4 121.6(4) . . ?
N1 C9 C8 116.9(3) . . ?
C4 C9 C8 121.6(4) . . ?
N2 C10 H10 117.3 . . ?
N2 C10 C11 125.4(3) . . ?
C11 C10 H10 117.3 . . ?
C10 C11 C12 116.6(3) . . ?
C10 C11 C22 124.6(3) . . ?
C12 C11 C22 118.9(3) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 C11 122.6(3) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 C21 118.7(3) . . ?
C21 C13 C14 120.9(3) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C13 C14 C15 111.0(4) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 C14 109.1(4) . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
N3 C16 C15 111.7(3) . . ?
N3 C16 H16A 109.3 . . ?
N3 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
N3 C17 H17A 109.6 . . ?
N3 C17 H17B 109.6 . . ?
N3 C17 C18 110.2(3) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C17 C18 C19 111.6(4) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 C18 110.3(3) . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C21 C20 C19 120.9(3) . . ?
C22 C20 C19 118.7(3) . . ?
C22 C20 C21 120.4(3) . . ?
N3 C21 C13 119.5(3) . . ?
N3 C21 C20 120.2(3) . . ?
C20 C21 C13 120.3(3) . . ?
O1 C22 C11 123.3(3) . . ?
O1 C22 C20 117.6(3) . . ?
C20 C22 C11 119.1(3) . . ?
C23 O2 Cu1 107.8(2) . . ?
O2 C23 C24 116.6(4) . . ?
O3 C23 O2 122.8(4) . . ?
O3 C23 C24 120.5(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 Cu2 N4 176.63(14) . . ?
O4 Cu2 N5 94.00(13) . . ?
O4 Cu2 O5 91.73(13) . . ?
N5 Cu2 N4 82.84(15) . . ?
N5 Cu2 O5 172.03(13) . . ?
O5 Cu2 N4 91.30(15) . . ?
C45 O4 Cu2 127.8(2) . . ?
C25 N4 Cu2 128.6(3) . . ?
C25 N4 C33 119.5(4) . . ?
C33 N4 Cu2 111.8(3) . . ?
C32 N5 Cu2 114.6(3) . . ?
C34 N5 Cu2 124.4(3) . . ?
C34 N5 C32 120.7(4) . . ?
C40 N6 C70 115.5(3) . . ?
C44 N6 C40 121.2(4) . . ?
C44 N6 C70 120.8(3) . . ?
N4 C25 H25 118.9 . . ?
N4 C25 C26 122.2(5) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.3(5) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C33 117.6(5) . . ?
C29 C28 C27 124.2(4) . . ?
C29 C28 C33 118.1(5) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 118.5 . . ?
C29 C30 C31 122.9(5) . . ?
C31 C30 H30 118.5 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(5) . . ?
C32 C31 H31 120.4 . . ?
N5 C32 C33 113.5(4) . . ?
C31 C32 N5 127.8(4) . . ?
C31 C32 C33 118.7(4) . . ?
N4 C33 C28 121.2(4) . . ?
N4 C33 C32 117.2(3) . . ?
C28 C33 C32 121.6(4) . . ?
N5 C34 H34 117.0 . . ?
N5 C34 C35 126.0(4) . . ?
C35 C34 H34 117.0 . . ?
C34 C35 C36 118.1(3) . . ?
C34 C35 C45 123.6(3) . . ?
C36 C35 C45 118.3(3) . . ?
C35 C36 H36 118.2 . . ?
C37 C36 C35 123.6(3) . . ?
C37 C36 H36 118.2 . . ?
C36 C37 C38 121.3(4) . . ?
C36 C37 C44 118.5(3) . . ?
C44 C37 C38 120.2(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 C39 110.6(4) . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 C38 110.2(4) . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
N6 C40 C39 111.4(4) . . ?
N6 C40 H40A 109.3 . . ?
N6 C40 H40B 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 C70 110.7(3) . . ?
C70 C41 H41A 109.5 . . ?
C70 C41 H41B 109.5 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 C41 111.3(3) . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 C45 121.3(3) . . ?
C45 C43 C42 118.2(3) . . ?
N6 C44 C37 119.6(3) . . ?
N6 C44 C43 120.6(3) . . ?
C43 C44 C37 119.9(3) . . ?
O4 C45 C35 123.3(3) . . ?
O4 C45 C43 118.3(3) . . ?
C43 C45 C35 118.4(3) . . ?
C46 O5 Cu2 110.5(3) . . ?
O5 C46 C47 115.5(5) . . ?
O6 C46 O5 123.0(4) . . ?
O6 C46 C47 121.5(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O7 Cu3 N7 171.74(12) . . ?
O7 Cu3 N8 93.23(12) . . ?
O7 Cu3 O8 90.05(13) . . ?
N8 Cu3 N7 82.80(12) . . ?
O8 Cu3 N7 95.35(14) . . ?
O8 Cu3 N8 167.65(13) . . ?
C69 O7 Cu3 130.3(3) . . ?
C48 N7 Cu3 128.4(3) . . ?
C48 N7 C56 118.8(3) . . ?
C56 N7 Cu3 112.8(2) . . ?
C55 N8 Cu3 113.3(2) . . ?
C57 N8 Cu3 123.9(2) . . ?
C57 N8 C55 122.8(3) . . ?
C63 N9 C64 114.6(3) . . ?
C68 N9 C63 122.7(3) . . ?
C68 N9 C64 121.6(3) . . ?
N7 C48 H48 118.5 . . ?
N7 C48 C49 123.0(3) . . ?
C49 C48 H48 118.5 . . ?
C48 C49 H49 120.5 . . ?
C50 C49 C48 118.9(3) . . ?
C50 C49 H49 120.5 . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.6(4) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 C52 123.5(4) . . ?
C50 C51 C56 117.5(3) . . ?
C56 C51 C52 118.9(3) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119.5(4) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 119.1 . . ?
C52 C53 C54 121.9(4) . . ?
C54 C53 H53 119.1 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
N8 C55 C56 114.3(3) . . ?
C54 C55 N8 127.4(3) . . ?
C54 C55 C56 118.3(3) . . ?
N7 C56 C51 122.1(3) . . ?
N7 C56 C55 116.7(3) . . ?
C51 C56 C55 121.1(3) . . ?
N8 C57 H57 117.6 . . ?
N8 C57 C58 124.9(3) . . ?
C58 C57 H57 117.6 . . ?
C57 C58 C59 117.5(3) . . ?
C57 C58 C69 123.8(3) . . ?
C59 C58 C69 118.5(3) . . ?
C58 C59 H59 118.9 . . ?
C60 C59 C58 122.3(3) . . ?
C60 C59 H59 118.9 . . ?
C59 C60 C61 122.1(3) . . ?
C59 C60 C68 119.1(3) . . ?
C68 C60 C61 118.9(3) . . ?
C60 C61 H61C 109.3 . . ?
C60 C61 H61D 109.3 . . ?
C60 C61 H61A 109.3 . . ?
C60 C61 H61B 109.3 . . ?
H61C C61 H61D 108.0 . . ?
H61A C61 H61B 108.0 . . ?
C62A C61 C60 111.6(4) . . ?
C62A C61 H61C 109.3 . . ?
C62A C61 H61D 109.3 . . ?
C62B C61 C60 111.6(6) . . ?
C62B C61 H61A 109.3 . . ?
C62B C61 H61B 109.3 . . ?
C61 C62A H62A 110.0 . . ?
C61 C62A H62B 110.0 . . ?
C61 C62A C63 108.3(6) . . ?
H62A C62A H62B 108.4 . . ?
C63 C62A H62A 110.0 . . ?
C63 C62A H62B 110.0 . . ?
C61 C62B H62C 109.7 . . ?
C61 C62B H62D 109.7 . . ?
C61 C62B C63 109.7(7) . . ?
H62C C62B H62D 108.2 . . ?
C63 C62B H62C 109.7 . . ?
C63 C62B H62D 109.7 . . ?
N9 C63 C62A 107.9(5) . . ?
N9 C63 C62B 112.7(5) . . ?
N9 C63 H63C 110.1 . . ?
N9 C63 H63D 110.1 . . ?
N9 C63 H63A 109.0 . . ?
N9 C63 H63B 109.0 . . ?
C62A C63 H63C 110.1 . . ?
C62A C63 H63D 110.1 . . ?
C62B C63 H63A 109.0 . . ?
C62B C63 H63B 109.0 . . ?
H63C C63 H63D 108.4 . . ?
H63A C63 H63B 107.8 . . ?
N9 C64 H64A 109.4 . . ?
N9 C64 H64B 109.4 . . ?
N9 C64 C65 111.1(3) . . ?
H64A C64 H64B 108.0 . . ?
C65 C64 H64A 109.4 . . ?
C65 C64 H64B 109.4 . . ?
C64 C65 H65A 109.6 . . ?
C64 C65 H65B 109.6 . . ?
C64 C65 C66 110.1(3) . . ?
H65A C65 H65B 108.1 . . ?
C66 C65 H65A 109.6 . . ?
C66 C65 H65B 109.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
C67 C66 C65 110.8(3) . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C68 C67 C66 121.1(3) . . ?
C68 C67 C69 120.4(3) . . ?
C69 C67 C66 118.3(3) . . ?
N9 C68 C60 119.0(3) . . ?
N9 C68 C67 120.7(3) . . ?
C67 C68 C60 120.3(3) . . ?
O7 C69 C58 122.4(3) . . ?
O7 C69 C67 118.5(3) . . ?
C67 C69 C58 119.1(3) . . ?
N6 C70 C41 110.2(3) . . ?
N6 C70 H70A 109.6 . . ?
N6 C70 H70B 109.6 . . ?
C41 C70 H70A 109.6 . . ?
C41 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
C72 O8 Cu3 107.8(3) . . ?
O8 C72 C73 116.6(5) . . ?
O9 C72 O8 120.7(5) . . ?
O9 C72 C73 122.7(5) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
C1S O1S H1S 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
Cu1 O1 C22 C11 10.8(5) . . . . ?
Cu1 O1 C22 C20 -170.2(2) . . . . ?
Cu1 N1 C1 C2 175.8(3) . . . . ?
Cu1 N1 C9 C4 -176.5(3) . . . . ?
Cu1 N1 C9 C8 3.0(4) . . . . ?
Cu1 N2 C8 C7 179.5(3) . . . . ?
Cu1 N2 C8 C9 1.5(3) . . . . ?
Cu1 N2 C10 C11 -3.8(5) . . . . ?
Cu1 O2 C23 O3 -4.3(5) . . . . ?
Cu1 O2 C23 C24 175.6(4) . . . . ?
N1 Cu1 O1 C22 -88.6(7) . . . . ?
N1 C1 C2 C3 -1.0(6) . . . . ?
N2 Cu1 O1 C22 -12.3(3) . . . . ?
N2 C8 C9 N1 -3.0(4) . . . . ?
N2 C8 C9 C4 176.4(3) . . . . ?
N2 C10 C11 C12 178.3(3) . . . . ?
N2 C10 C11 C22 -1.4(5) . . . . ?
N3 C17 C18 C19 57.1(5) . . . . ?
C1 N1 C9 C4 -0.8(5) . . . . ?
C1 N1 C9 C8 178.6(3) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C2 C3 C4 C5 -179.2(4) . . . . ?
C2 C3 C4 C9 -0.9(6) . . . . ?
C3 C4 C5 C6 179.4(4) . . . . ?
C3 C4 C9 N1 0.8(5) . . . . ?
C3 C4 C9 C8 -178.6(3) . . . . ?
C4 C5 C6 C7 -0.1(6) . . . . ?
C5 C4 C9 N1 179.3(3) . . . . ?
C5 C4 C9 C8 -0.1(5) . . . . ?
C5 C6 C7 C8 -1.9(6) . . . . ?
C6 C7 C8 N2 -175.2(3) . . . . ?
C6 C7 C8 C9 2.8(5) . . . . ?
C7 C8 C9 N1 178.8(3) . . . . ?
C7 C8 C9 C4 -1.8(5) . . . . ?
C8 N2 C10 C11 173.8(3) . . . . ?
C9 N1 C1 C2 0.9(6) . . . . ?
C9 C4 C5 C6 1.1(5) . . . . ?
C10 N2 C8 C7 1.7(5) . . . . ?
C10 N2 C8 C9 -176.3(3) . . . . ?
C10 C11 C12 C13 -179.7(3) . . . . ?
C10 C11 C22 O1 -2.1(5) . . . . ?
C10 C11 C22 C20 178.9(3) . . . . ?
C11 C12 C13 C14 179.1(3) . . . . ?
C11 C12 C13 C21 1.3(5) . . . . ?
C12 C11 C22 O1 178.2(3) . . . . ?
C12 C11 C22 C20 -0.8(5) . . . . ?
C12 C13 C14 C15 158.0(3) . . . . ?
C12 C13 C21 N3 -180.0(3) . . . . ?
C12 C13 C21 C20 -1.7(5) . . . . ?
C13 C14 C15 C16 50.9(4) . . . . ?
C14 C13 C21 N3 2.2(5) . . . . ?
C14 C13 C21 C20 -179.6(3) . . . . ?
C14 C15 C16 N3 -58.5(5) . . . . ?
C16 N3 C17 C18 159.2(4) . . . . ?
C16 N3 C21 C13 -9.1(5) . . . . ?
C16 N3 C21 C20 172.7(3) . . . . ?
C17 N3 C16 C15 -160.8(4) . . . . ?
C17 N3 C21 C13 -169.0(3) . . . . ?
C17 N3 C21 C20 12.8(5) . . . . ?
C17 C18 C19 C20 -47.7(5) . . . . ?
C18 C19 C20 C21 21.1(5) . . . . ?
C18 C19 C20 C22 -161.0(3) . . . . ?
C19 C20 C21 N3 -3.0(5) . . . . ?
C19 C20 C21 C13 178.8(3) . . . . ?
C19 C20 C22 O1 3.4(5) . . . . ?
C19 C20 C22 C11 -177.5(3) . . . . ?
C21 N3 C16 C15 38.1(5) . . . . ?
C21 N3 C17 C18 -39.9(5) . . . . ?
C21 C13 C14 C15 -24.2(5) . . . . ?
C21 C20 C22 O1 -178.8(3) . . . . ?
C21 C20 C22 C11 0.3(5) . . . . ?
C22 C11 C12 C13 0.0(5) . . . . ?
C22 C20 C21 N3 179.2(3) . . . . ?
C22 C20 C21 C13 1.0(5) . . . . ?
O2 Cu1 O1 C22 164.7(3) . . . . ?
Cu2 O4 C45 C35 -8.5(5) . . . . ?
Cu2 O4 C45 C43 172.3(2) . . . . ?
Cu2 N4 C25 C26 177.1(3) . . . . ?
Cu2 N4 C33 C28 -179.1(3) . . . . ?
Cu2 N4 C33 C32 -0.9(4) . . . . ?
Cu2 N5 C32 C31 -177.7(3) . . . . ?
Cu2 N5 C32 C33 3.4(4) . . . . ?
Cu2 N5 C34 C35 4.2(5) . . . . ?
Cu2 O5 C46 O6 1.8(6) . . . . ?
Cu2 O5 C46 C47 -176.6(3) . . . . ?
N4 C25 C26 C27 0.9(6) . . . . ?
N5 Cu2 O4 C45 10.4(3) . . . . ?
N5 C32 C33 N4 -1.6(5) . . . . ?
N5 C32 C33 C28 176.6(3) . . . . ?
N5 C34 C35 C36 -179.8(3) . . . . ?
N5 C34 C35 C45 1.0(5) . . . . ?
C25 N4 C33 C28 -2.2(5) . . . . ?
C25 N4 C33 C32 176.1(3) . . . . ?
C25 C26 C27 C28 -1.1(6) . . . . ?
C26 C27 C28 C29 -177.5(4) . . . . ?
C26 C27 C28 C33 -0.3(6) . . . . ?
C27 C28 C29 C30 177.2(4) . . . . ?
C27 C28 C33 N4 1.9(5) . . . . ?
C27 C28 C33 C32 -176.3(3) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
C29 C28 C33 N4 179.3(3) . . . . ?
C29 C28 C33 C32 1.1(5) . . . . ?
C29 C30 C31 C32 -1.3(6) . . . . ?
C30 C31 C32 N5 -176.4(4) . . . . ?
C30 C31 C32 C33 2.4(6) . . . . ?
C31 C32 C33 N4 179.4(3) . . . . ?
C31 C32 C33 C28 -2.3(5) . . . . ?
C32 N5 C34 C35 177.7(3) . . . . ?
C33 N4 C25 C26 0.7(6) . . . . ?
C33 C28 C29 C30 0.0(6) . . . . ?
C34 N5 C32 C31 8.2(5) . . . . ?
C34 N5 C32 C33 -170.6(3) . . . . ?
C34 C35 C36 C37 -179.8(3) . . . . ?
C34 C35 C45 O4 1.0(5) . . . . ?
C34 C35 C45 C43 -179.7(3) . . . . ?
C35 C36 C37 C38 178.9(3) . . . . ?
C35 C36 C37 C44 -0.6(5) . . . . ?
C36 C35 C45 O4 -178.1(3) . . . . ?
C36 C35 C45 C43 1.1(5) . . . . ?
C36 C37 C38 C39 155.5(4) . . . . ?
C36 C37 C44 N6 -177.3(3) . . . . ?
C36 C37 C44 C43 1.3(5) . . . . ?
C37 C38 C39 C40 51.5(5) . . . . ?
C38 C37 C44 N6 3.2(5) . . . . ?
C38 C37 C44 C43 -178.3(3) . . . . ?
C38 C39 C40 N6 -57.8(5) . . . . ?
C40 N6 C44 C37 -8.9(5) . . . . ?
C40 N6 C44 C43 172.5(4) . . . . ?
C40 N6 C70 C41 159.2(4) . . . . ?
C41 C42 C43 C44 22.7(5) . . . . ?
C41 C42 C43 C45 -157.9(3) . . . . ?
C42 C41 C70 N6 57.1(5) . . . . ?
C42 C43 C44 N6 -2.7(5) . . . . ?
C42 C43 C44 C37 178.7(3) . . . . ?
C42 C43 C45 O4 -0.7(5) . . . . ?
C42 C43 C45 C35 -180.0(3) . . . . ?
C44 N6 C40 C39 36.9(6) . . . . ?
C44 N6 C70 C41 -38.5(5) . . . . ?
C44 C37 C38 C39 -25.0(5) . . . . ?
C44 C43 C45 O4 178.8(3) . . . . ?
C44 C43 C45 C35 -0.5(5) . . . . ?
C45 C35 C36 C37 -0.6(5) . . . . ?
C45 C43 C44 N6 177.9(3) . . . . ?
C45 C43 C44 C37 -0.7(5) . . . . ?
O5 Cu2 O4 C45 -164.0(3) . . . . ?
Cu3 O7 C69 C58 -15.8(5) . . . . ?
Cu3 O7 C69 C67 163.3(2) . . . . ?
Cu3 N7 C48 C49 -178.8(3) . . . . ?
Cu3 N7 C56 C51 179.1(3) . . . . ?
Cu3 N7 C56 C55 -1.5(4) . . . . ?
Cu3 N8 C55 C54 -179.9(3) . . . . ?
Cu3 N8 C55 C56 2.5(4) . . . . ?
Cu3 N8 C57 C58 -6.4(5) . . . . ?
Cu3 O8 C72 O9 16.7(5) . . . . ?
Cu3 O8 C72 C73 -163.0(4) . . . . ?
N7 C48 C49 C50 -0.8(6) . . . . ?
N8 Cu3 O7 C69 9.0(3) . . . . ?
N8 C55 C56 N7 -0.6(4) . . . . ?
N8 C55 C56 C51 178.8(3) . . . . ?
N8 C57 C58 C59 -173.3(3) . . . . ?
N8 C57 C58 C69 1.0(5) . . . . ?
N9 C64 C65 C66 55.0(4) . . . . ?
C48 N7 C56 C51 -1.1(5) . . . . ?
C48 N7 C56 C55 178.3(3) . . . . ?
C48 C49 C50 C51 -0.1(6) . . . . ?
C49 C50 C51 C52 -178.5(4) . . . . ?
C49 C50 C51 C56 0.4(6) . . . . ?
C50 C51 C52 C53 178.5(4) . . . . ?
C50 C51 C56 N7 0.2(5) . . . . ?
C50 C51 C56 C55 -179.2(3) . . . . ?
C51 C52 C53 C54 0.2(7) . . . . ?
C52 C51 C56 N7 179.2(4) . . . . ?
C52 C51 C56 C55 -0.2(6) . . . . ?
C52 C53 C54 C55 0.6(7) . . . . ?
C53 C54 C55 N8 -178.6(4) . . . . ?
C53 C54 C55 C56 -1.1(5) . . . . ?
C54 C55 C56 N7 -178.5(3) . . . . ?
C54 C55 C56 C51 1.0(5) . . . . ?
C55 N8 C57 C58 170.8(3) . . . . ?
C56 N7 C48 C49 1.4(5) . . . . ?
C56 C51 C52 C53 -0.4(6) . . . . ?
C57 N8 C55 C54 2.6(5) . . . . ?
C57 N8 C55 C56 -175.0(3) . . . . ?
C57 C58 C59 C60 169.5(3) . . . . ?
C57 C58 C69 O7 10.3(5) . . . . ?
C57 C58 C69 C67 -168.8(3) . . . . ?
C58 C59 C60 C61 -179.1(4) . . . . ?
C58 C59 C60 C68 0.8(5) . . . . ?
C59 C58 C69 O7 -175.4(3) . . . . ?
C59 C58 C69 C67 5.5(5) . . . . ?
C59 C60 C61 C62A 150.0(6) . . . . ?
C59 C60 C61 C62B -150.1(6) . . . . ?
C59 C60 C68 N9 -176.5(3) . . . . ?
C59 C60 C68 C67 3.3(5) . . . . ?
C60 C61 C62A C63 57.5(7) . . . . ?
C60 C61 C62B C63 -55.5(9) . . . . ?
C61 C60 C68 N9 3.4(5) . . . . ?
C61 C60 C68 C67 -176.8(3) . . . . ?
C61 C62A C63 N9 -60.6(7) . . . . ?
C61 C62A C63 C62B 44.6(7) . . . . ?
C61 C62B C63 N9 50.8(9) . . . . ?
C61 C62B C63 C62A -44.6(6) . . . . ?
C62A C61 C62B C63 46.4(6) . . . . ?
C62B C61 C62A C63 -44.6(7) . . . . ?
C63 N9 C64 C65 159.0(4) . . . . ?
C63 N9 C68 C60 -8.9(6) . . . . ?
C63 N9 C68 C67 171.4(4) . . . . ?
C64 N9 C63 C62A -155.0(5) . . . . ?
C64 N9 C63 C62B 149.8(6) . . . . ?
C64 N9 C68 C60 -176.3(3) . . . . ?
C64 N9 C68 C67 4.0(5) . . . . ?
C64 C65 C66 C67 -50.0(4) . . . . ?
C65 C66 C67 C68 23.0(4) . . . . ?
C65 C66 C67 C69 -153.1(3) . . . . ?
C66 C67 C68 N9 1.0(5) . . . . ?
C66 C67 C68 C60 -178.8(3) . . . . ?
C66 C67 C69 O7 -4.7(5) . . . . ?
C66 C67 C69 C58 174.5(3) . . . . ?
C68 N9 C63 C62A 36.7(7) . . . . ?
C68 N9 C63 C62B -18.5(8) . . . . ?
C68 N9 C64 C65 -32.7(5) . . . . ?
C68 C60 C61 C62A -29.9(7) . . . . ?
C68 C60 C61 C62B 30.0(7) . . . . ?
C68 C67 C69 O7 179.2(3) . . . . ?
C68 C67 C69 C58 -1.6(5) . . . . ?
C69 C58 C59 C60 -5.1(5) . . . . ?
C69 C67 C68 N9 176.9(3) . . . . ?
C69 C67 C68 C60 -2.8(5) . . . . ?
C70 N6 C40 C39 -160.9(4) . . . . ?
C70 N6 C44 C37 -170.2(3) . . . . ?
C70 N6 C44 C43 11.2(5) . . . . ?
C70 C41 C42 C43 -49.3(5) . . . . ?
O8 Cu3 O7 C69 177.1(3) . . . . ?

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

data_p-1
_database_code_depnum_ccdc_archive 'CCDC 1430320'
_audit_update_record             
;
2015-10-09 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;
_audit_creation_date             2015-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.21 svn.r3230 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H46 N6 O6 Zn2, C H4 O'
_chemical_formula_sum            'C49 H50 N6 O7 Zn2'
_chemical_formula_weight         965.69
_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'
Zn Zn 0.2839 1.4301 '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                   12.804(3)
_cell_length_b                   17.462(3)
_cell_length_c                   19.515(4)
_cell_angle_alpha                87.20(3)
_cell_angle_beta                 88.48(3)
_cell_angle_gamma                89.90(3)
_cell_volume                     4356.5(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            85475
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.069
_diffrn_reflns_theta_min         1.045
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.885
_diffrn_radiation_type           
'silicon double crystal monochromated synchrotron'
_diffrn_source                   'Australian Synchrotron MX1'
_diffrn_measurement_device_type  'ADSC Quantum Detector'
_diffrn_measurement_method       'π  scans'
_diffrn_radiation_wavelength     0.71074
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19771
_reflns_number_total             22649
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.568
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1161
_refine_ls_number_reflns         22649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.085
_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)+(0.0902P)²+11.5914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1704
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14A(H14A,H14B), C15A(H15A,H15B), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,
 H18B), C19A(H19A,H19B), C14B(H14C,H14D), C15B(H15C,H15D), C16B(H16C,H16D),
 C17B(H17C,H17D), C18B(H18C,H18D), C19B(H19C,H19D), C14C(H14E,H14F), C15C(H15E,
 H15F), C16C(H16E,H16F), C17C(H17E,H17F), C18C(H18E,H18F), C19C(H19E,H19F),
 C14D(H14G,H14H), C15D(H15G,H15H), C16D(H16G,H16H), C17D(H17G,H17H), C18D(H18G,
 H18H), C19D(H19G,H19H)
2.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C7A(H7A), C10A(H10A),
 C12A(H12A), C1B(H1B), C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B), C7B(H7B),
 C10B(H10B), C12B(H12B), C1C(H1C), C2C(H2C), C3C(H3C), C5C(H5C), C6C(H6C),
 C7C(H7C), C10C(H10C), C12C(H12C), C1D(H1D), C2D(H2D), C3D(H3D), C5D(H5D),
 C6D(H6D), C7D(H7D), C10D(H10D), C12D(H12D)
2.c Idealised Me refined as rotating group:
 C2AA(H2AA,H2AB,H2AC), C2BB(H2BA,H2BB,H2BC), C2CC(H2CA,H2CB,H2CC), C2DD(H2DA,
 H2DB,H2DC), C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC)
2.d Idealised tetrahedral OH refined as rotating group:
 O1S(H1S), O2S(H2S)
;
_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
Zn1A Zn 0.39530(3) 0.94287(2) 0.14994(2) 0.01199(8) Uani 1 1 d . . . . .
O1A O 0.4479(2) 0.83948(13) 0.13103(11) 0.0178(4) Uani 1 1 d . . . . .
N1A N 0.3091(2) 1.04746(15) 0.15223(13) 0.0153(5) Uani 1 1 d . . . . .
N2A N 0.3764(2) 0.96720(14) 0.04706(13) 0.0129(5) Uani 1 1 d . . . . .
N3A N 0.5505(2) 0.61847(16) 0.01377(15) 0.0193(5) Uani 1 1 d . . . . .
C1A C 0.2761(3) 1.08459(19) 0.20583(17) 0.0202(6) Uani 1 1 d . . . . .
H1A H 0.2839 1.0615 0.2493 0.024 Uiso 1 1 calc R . . . .
C2A C 0.2295(3) 1.1574(2) 0.20047(17) 0.0232(7) Uani 1 1 d . . . . .
H2A H 0.2064 1.1812 0.2397 0.028 Uiso 1 1 calc R . . . .
C3A C 0.2185(3) 1.19298(18) 0.13675(17) 0.0185(6) Uani 1 1 d . . . . .
H3A H 0.1884 1.2414 0.1324 0.022 Uiso 1 1 calc R . . . .
C4A C 0.2534(2) 1.15527(17) 0.07789(15) 0.0143(5) Uani 1 1 d . . . . .
C5A C 0.2456(2) 1.18802(18) 0.01042(16) 0.0173(6) Uani 1 1 d . . . . .
H5A H 0.2173 1.2367 0.0032 0.021 Uiso 1 1 calc R . . . .
C6A C 0.2801(3) 1.14757(18) -0.04405(16) 0.0180(6) Uani 1 1 d . . . . .
H6A H 0.2748 1.1693 -0.0883 0.022 Uiso 1 1 calc R . . . .
C7A C 0.3234(2) 1.07370(18) -0.03473(16) 0.0164(6) Uani 1 1 d . . . . .
H7A H 0.3461 1.0474 -0.0727 0.020 Uiso 1 1 calc R . . . .
C8A C 0.3322(2) 1.04001(16) 0.03031(15) 0.0128(5) Uani 1 1 d . . . . .
C9A C 0.2976(2) 1.08092(16) 0.08786(15) 0.0128(5) Uani 1 1 d . . . . .
C10A C 0.4047(2) 0.92209(17) -0.00168(15) 0.0133(5) Uani 1 1 d . . . . .
H10A H 0.3977 0.9414 -0.0466 0.016 Uiso 1 1 calc R . . . .
C11A C 0.4448(2) 0.84653(17) 0.00732(15) 0.0132(5) Uani 1 1 d . . . . .
C12A C 0.4679(2) 0.80756(18) -0.05331(15) 0.0153(5) Uani 1 1 d . . . . .
H12A H 0.4585 0.8336 -0.0954 0.018 Uiso 1 1 calc R . . . .
C13A C 0.5032(2) 0.73369(18) -0.05314(16) 0.0161(6) Uani 1 1 d . . . . .
C14A C 0.5285(3) 0.69554(19) -0.11931(17) 0.0207(6) Uani 1 1 d . . . . .
H14A H 0.5984 0.7100 -0.1354 0.025 Uiso 1 1 calc R . . . .
H14B H 0.4798 0.7130 -0.1540 0.025 Uiso 1 1 calc R . . . .
C15A C 0.5220(3) 0.6088(2) -0.10921(18) 0.0225(6) Uani 1 1 d . . . . .
H15A H 0.4499 0.5934 -0.1005 0.027 Uiso 1 1 calc R . . . .
H15B H 0.5474 0.5850 -0.1504 0.027 Uiso 1 1 calc R . . . .
C16A C 0.5875(3) 0.5831(2) -0.04903(19) 0.0232(7) Uani 1 1 d . . . . .
H16A H 0.5840 0.5278 -0.0424 0.028 Uiso 1 1 calc R . . . .
H16B H 0.6598 0.5972 -0.0586 0.028 Uiso 1 1 calc R . . . .
C17A C 0.5912(3) 0.5855(2) 0.07720(18) 0.0230(7) Uani 1 1 d . . . . .
H17A H 0.6598 0.6067 0.0846 0.028 Uiso 1 1 calc R . . . .
H17B H 0.5984 0.5305 0.0742 0.028 Uiso 1 1 calc R . . . .
C18A C 0.5181(3) 0.60287(19) 0.13679(18) 0.0224(7) Uani 1 1 d . . . . .
H18A H 0.5446 0.5796 0.1790 0.027 Uiso 1 1 calc R . . . .
H18B H 0.4496 0.5816 0.1296 0.027 Uiso 1 1 calc R . . . .
C19A C 0.5100(3) 0.68934(18) 0.14224(17) 0.0200(6) Uani 1 1 d . . . . .
H19A H 0.4511 0.7010 0.1722 0.024 Uiso 1 1 calc R . . . .
H19B H 0.5727 0.7080 0.1627 0.024 Uiso 1 1 calc R . . . .
C20A C 0.4965(2) 0.73032(17) 0.07331(15) 0.0141(5) Uani 1 1 d . . . . .
C21A C 0.5174(2) 0.69375(17) 0.01183(16) 0.0149(5) Uani 1 1 d . . . . .
C22A C 0.4624(2) 0.80756(17) 0.07250(15) 0.0139(5) Uani 1 1 d . . . . .
O1AA O 0.36306(17) 0.91086(12) 0.25182(11) 0.0138(4) Uani 1 1 d . . . . .
O2AA O 0.2243(2) 0.86959(17) 0.20176(15) 0.0308(6) Uani 1 1 d . . . . .
C1AA C 0.2747(3) 0.87523(19) 0.25350(17) 0.0183(6) Uani 1 1 d . . . . .
C2AA C 0.2392(4) 0.8406(3) 0.3224(2) 0.0346(10) Uani 1 1 d . . . . .
H2AA H 0.2893 0.8031 0.3380 0.052 Uiso 1 1 calc GR . . . .
H2AB H 0.1726 0.8164 0.3183 0.052 Uiso 1 1 calc GR . . . .
H2AC H 0.2332 0.8801 0.3548 0.052 Uiso 1 1 calc GR . . . .
O1BB O 0.53752(18) 0.99617(13) 0.17148(11) 0.0162(4) Uani 1 1 d . . . . .
O2BB O 0.53165(19) 1.02704(13) 0.28201(11) 0.0175(4) Uani 1 1 d . . . . .
C1BB C 0.5705(2) 1.02990(18) 0.22129(16) 0.0167(6) Uani 1 1 d . . . . .
C2BB C 0.6678(3) 1.0793(3) 0.21040(19) 0.0319(9) Uani 1 1 d . . . . .
H2BA H 0.7234 1.0574 0.2370 0.048 Uiso 1 1 calc GR . . . .
H2BB H 0.6531 1.1301 0.2247 0.048 Uiso 1 1 calc GR . . . .
H2BC H 0.6883 1.0815 0.1627 0.048 Uiso 1 1 calc GR . . . .
Zn1B Zn 0.44522(3) 0.94392(2) 0.33186(2) 0.01218(8) Uani 1 1 d . . . . .
O1B O 0.33126(17) 1.01248(13) 0.36612(11) 0.0159(4) Uani 1 1 d . . . . .
N1B N 0.5661(2) 0.85814(15) 0.31548(13) 0.0153(5) Uani 1 1 d . . . . .
N2B N 0.4767(2) 0.90703(14) 0.43008(13) 0.0129(5) Uani 1 1 d . . . . .
N3B N 0.0623(2) 1.10812(17) 0.51091(15) 0.0202(5) Uani 1 1 d . . . . .
C1B C 0.6076(3) 0.8348(2) 0.25684(16) 0.0190(6) Uani 1 1 d . . . . .
H1B H 0.5783 0.8522 0.2159 0.023 Uiso 1 1 calc R . . . .
C2B C 0.6938(3) 0.7851(2) 0.25409(17) 0.0202(6) Uani 1 1 d . . . . .
H2B H 0.7220 0.7714 0.2120 0.024 Uiso 1 1 calc R . . . .
C3B C 0.7360(3) 0.75694(19) 0.31400(17) 0.0186(6) Uani 1 1 d . . . . .
H3B H 0.7922 0.7232 0.3129 0.022 Uiso 1 1 calc R . . . .
C4B C 0.6936(2) 0.77949(17) 0.37746(16) 0.0146(5) Uani 1 1 d . . . . .
C5B C 0.7326(2) 0.75260(18) 0.44125(17) 0.0173(6) Uani 1 1 d . . . . .
H5B H 0.7881 0.7182 0.4431 0.021 Uiso 1 1 calc R . . . .
C6B C 0.6873(2) 0.77812(19) 0.50064(16) 0.0175(6) Uani 1 1 d . . . . .
H6B H 0.7130 0.7606 0.5427 0.021 Uiso 1 1 calc R . . . .
C7B C 0.6033(2) 0.82997(17) 0.49944(15) 0.0139(5) Uani 1 1 d . . . . .
H7B H 0.5752 0.8466 0.5406 0.017 Uiso 1 1 calc R . . . .
C8B C 0.5615(2) 0.85669(16) 0.43802(15) 0.0124(5) Uani 1 1 d . . . . .
C9B C 0.6084(2) 0.83138(16) 0.37577(15) 0.0127(5) Uani 1 1 d . . . . .
C10B C 0.4209(2) 0.92577(17) 0.48457(15) 0.0143(5) Uani 1 1 d . . . . .
H10B H 0.4417 0.9041 0.5265 0.017 Uiso 1 1 calc R . . . .
C11B C 0.3337(2) 0.97477(17) 0.48639(15) 0.0134(5) Uani 1 1 d . . . . .
C12B C 0.2840(3) 0.98404(18) 0.55182(16) 0.0165(6) Uani 1 1 d . . . . .
H12B H 0.3127 0.9590 0.5900 0.020 Uiso 1 1 calc R . . . .
C13B C 0.1970(3) 1.02739(18) 0.56155(16) 0.0172(6) Uani 1 1 d . . . . .
C14B C 0.1489(3) 1.0344(2) 0.63302(17) 0.0221(6) Uani 1 1 d . . . . .
H14C H 0.2041 1.0424 0.6650 0.027 Uiso 1 1 calc R . . . .
H14D H 0.1139 0.9868 0.6471 0.027 Uiso 1 1 calc R . . . .
C15B C 0.0708(3) 1.1001(2) 0.63650(19) 0.0257(7) Uani 1 1 d . . . . .
H15C H 0.0289 1.0943 0.6786 0.031 Uiso 1 1 calc R . . . .
H15D H 0.1079 1.1485 0.6367 0.031 Uiso 1 1 calc R . . . .
C16B C 0.0011(3) 1.1002(2) 0.57579(19) 0.0250(7) Uani 1 1 d . . . . .
H16C H -0.0384 1.0528 0.5771 0.030 Uiso 1 1 calc R . . . .
H16D H -0.0481 1.1424 0.5782 0.030 Uiso 1 1 calc R . . . .
C17B C 0.0042(3) 1.1340(2) 0.45141(19) 0.0247(7) Uani 1 1 d . . . . .
H17C H -0.0445 1.1739 0.4640 0.030 Uiso 1 1 calc R . . . .
H17D H -0.0356 1.0917 0.4351 0.030 Uiso 1 1 calc R . . . .
C18B C 0.0782(3) 1.1649(2) 0.39481(19) 0.0259(7) Uani 1 1 d . . . . .
H18C H 0.1143 1.2095 0.4101 0.031 Uiso 1 1 calc R . . . .
H18D H 0.0386 1.1806 0.3548 0.031 Uiso 1 1 calc R . . . .
C19B C 0.1580(3) 1.1041(2) 0.37543(17) 0.0197(6) Uani 1 1 d . . . . .
H19C H 0.1256 1.0682 0.3461 0.024 Uiso 1 1 calc R . . . .
H19D H 0.2156 1.1286 0.3496 0.024 Uiso 1 1 calc R . . . .
C20B C 0.1999(2) 1.06069(17) 0.43775(16) 0.0152(5) Uani 1 1 d . . . . .
C21B C 0.1515(2) 1.06557(17) 0.50310(16) 0.0159(6) Uani 1 1 d . . . . .
C22B C 0.2906(2) 1.01549(17) 0.42777(15) 0.0133(5) Uani 1 1 d . . . . .
Zn1C Zn 0.04329(3) 0.43799(2) 0.32693(2) 0.01233(8) Uani 1 1 d . . . . .
O1C O 0.15547(18) 0.51023(13) 0.35178(11) 0.0161(4) Uani 1 1 d . . . . .
N1C N -0.0706(2) 0.34584(15) 0.31995(13) 0.0152(5) Uani 1 1 d . . . . .
N2C N 0.0209(2) 0.40334(15) 0.42704(13) 0.0137(5) Uani 1 1 d . . . . .
N3C N 0.4294(2) 0.61704(16) 0.47657(15) 0.0188(5) Uani 1 1 d . . . . .
C1C C -0.1121(3) 0.3184(2) 0.26491(17) 0.0215(7) Uani 1 1 d . . . . .
H1C H -0.0840 0.3334 0.2219 0.026 Uiso 1 1 calc R . . . .
C2C C -0.1975(3) 0.2673(2) 0.26899(18) 0.0260(7) Uani 1 1 d . . . . .
H2C H -0.2258 0.2499 0.2292 0.031 Uiso 1 1 calc R . . . .
C3C C -0.2382(3) 0.2434(2) 0.33183(18) 0.0216(7) Uani 1 1 d . . . . .
H3C H -0.2940 0.2093 0.3351 0.026 Uiso 1 1 calc R . . . .
C4C C -0.1950(2) 0.27085(17) 0.39185(16) 0.0153(5) Uani 1 1 d . . . . .
C5C C -0.2332(2) 0.24913(18) 0.45895(17) 0.0172(6) Uani 1 1 d . . . . .
H5C H -0.2882 0.2146 0.4653 0.021 Uiso 1 1 calc R . . . .
C6C C -0.1875(2) 0.27993(18) 0.51448(16) 0.0170(6) Uani 1 1 d . . . . .
H6C H -0.2129 0.2663 0.5585 0.020 Uiso 1 1 calc R . . . .
C7C C -0.1032(2) 0.33144(18) 0.50628(16) 0.0162(6) Uani 1 1 d . . . . .
H7C H -0.0745 0.3515 0.5448 0.019 Uiso 1 1 calc R . . . .
C8C C -0.0624(2) 0.35270(17) 0.44175(15) 0.0128(5) Uani 1 1 d . . . . .
C9C C -0.1102(2) 0.32263(17) 0.38343(15) 0.0136(5) Uani 1 1 d . . . . .
C10C C 0.0814(2) 0.42235(17) 0.47704(15) 0.0148(5) Uani 1 1 d . . . . .
H10C H 0.0658 0.4002 0.5204 0.018 Uiso 1 1 calc R . . . .
C11C C 0.1674(2) 0.47281(17) 0.47169(15) 0.0138(5) Uani 1 1 d . . . . .
C12C C 0.2222(2) 0.48370(18) 0.53323(16) 0.0161(6) Uani 1 1 d . . . . .
H12C H 0.1997 0.4566 0.5731 0.019 Uiso 1 1 calc R . . . .
C13C C 0.3053(2) 0.53134(18) 0.53677(16) 0.0157(5) Uani 1 1 d . . . . .
C14C C 0.3556(3) 0.5449(2) 0.60426(16) 0.0197(6) Uani 1 1 d . . . . .
H14E H 0.3519 0.4982 0.6334 0.024 Uiso 1 1 calc R . . . .
H14F H 0.3175 0.5846 0.6274 0.024 Uiso 1 1 calc R . . . .
C15C C 0.4688(3) 0.5688(2) 0.59342(18) 0.0212(6) Uani 1 1 d . . . . .
H15E H 0.5096 0.5263 0.5768 0.025 Uiso 1 1 calc R . . . .
H15F H 0.4972 0.5831 0.6366 0.025 Uiso 1 1 calc R . . . .
C16C C 0.4749(3) 0.6363(2) 0.54151(18) 0.0226(7) Uani 1 1 d . . . . .
H16E H 0.4379 0.6796 0.5598 0.027 Uiso 1 1 calc R . . . .
H16F H 0.5474 0.6510 0.5335 0.027 Uiso 1 1 calc R . . . .
C17C C 0.4567(3) 0.6692(2) 0.41828(19) 0.0237(7) Uani 1 1 d . . . . .
H17E H 0.5291 0.6847 0.4212 0.028 Uiso 1 1 calc R . . . .
H17F H 0.4136 0.7148 0.4200 0.028 Uiso 1 1 calc R . . . .
C18C C 0.4414(3) 0.6319(2) 0.35080(18) 0.0228(7) Uani 1 1 d . . . . .
H18E H 0.4895 0.5892 0.3469 0.027 Uiso 1 1 calc R . . . .
H18F H 0.4563 0.6687 0.3130 0.027 Uiso 1 1 calc R . . . .
C19C C 0.3289(3) 0.60323(19) 0.34696(16) 0.0191(6) Uani 1 1 d . . . . .
H19E H 0.2832 0.6466 0.3375 0.023 Uiso 1 1 calc R . . . .
H19F H 0.3243 0.5692 0.3093 0.023 Uiso 1 1 calc R . . . .
C20C C 0.2923(2) 0.56127(17) 0.41247(15) 0.0143(5) Uani 1 1 d . . . . .
C21C C 0.3431(2) 0.57089(17) 0.47467(16) 0.0150(5) Uani 1 1 d . . . . .
C22C C 0.2028(2) 0.51426(17) 0.40985(15) 0.0133(5) Uani 1 1 d . . . . .
O1CC O -0.06179(18) 0.48864(13) 0.17470(11) 0.0166(4) Uani 1 1 d . . . . .
O2CC O -0.05516(19) 0.51638(13) 0.28589(11) 0.0173(4) Uani 1 1 d . . . . .
C1CC C -0.0972(2) 0.51851(18) 0.22700(16) 0.0157(6) Uani 1 1 d . . . . .
C2CC C -0.2000(3) 0.5614(3) 0.22236(19) 0.0300(8) Uani 1 1 d . . . . .
H2CA H -0.2067 0.5839 0.1768 0.045 Uiso 1 1 calc GR . . . .
H2CB H -0.2017 0.6010 0.2548 0.045 Uiso 1 1 calc GR . . . .
H2CC H -0.2567 0.5264 0.2325 0.045 Uiso 1 1 calc GR . . . .
O1DD O 0.11723(17) 0.40722(13) 0.24058(11) 0.0154(4) Uani 1 1 d . . . . .
O2DD O 0.2488(2) 0.38107(17) 0.17237(15) 0.0299(6) Uani 1 1 d . . . . .
C1DD C 0.2107(3) 0.38212(19) 0.23105(18) 0.0200(6) Uani 1 1 d . . . . .
C2DD C 0.2700(4) 0.3545(3) 0.2924(2) 0.0387(10) Uani 1 1 d . . . . .
H2DA H 0.2832 0.3968 0.3206 0.058 Uiso 1 1 calc GR . . . .
H2DB H 0.3352 0.3326 0.2777 0.058 Uiso 1 1 calc GR . . . .
H2DC H 0.2297 0.3163 0.3183 0.058 Uiso 1 1 calc GR . . . .
Zn1D Zn 0.08148(3) 0.44153(2) 0.13816(2) 0.01243(8) Uani 1 1 d . . . . .
O1D O 0.02137(18) 0.34096(12) 0.11647(11) 0.0160(4) Uani 1 1 d . . . . .
N1D N 0.1543(2) 0.55215(15) 0.14101(13) 0.0148(5) Uani 1 1 d . . . . .
N2D N 0.1159(2) 0.46622(14) 0.03577(13) 0.0130(5) Uani 1 1 d . . . . .
N3D N -0.0554(2) 0.11821(15) -0.00466(14) 0.0178(5) Uani 1 1 d . . . . .
C1D C 0.1698(3) 0.59341(18) 0.19493(16) 0.0181(6) Uani 1 1 d . . . . .
H1D H 0.1518 0.5723 0.2383 0.022 Uiso 1 1 calc R . . . .
C2D C 0.2122(3) 0.66786(19) 0.18950(16) 0.0192(6) Uani 1 1 d . . . . .
H2D H 0.2218 0.6951 0.2286 0.023 Uiso 1 1 calc R . . . .
C3D C 0.2395(2) 0.69992(17) 0.12590(16) 0.0158(6) Uani 1 1 d . . . . .
H3D H 0.2672 0.7492 0.1215 0.019 Uiso 1 1 calc R . . . .
C4D C 0.2250(2) 0.65735(17) 0.06739(15) 0.0129(5) Uani 1 1 d . . . . .
C5D C 0.2520(2) 0.68658(17) 0.00004(16) 0.0150(5) Uani 1 1 d . . . . .
H5D H 0.2806 0.7353 -0.0070 0.018 Uiso 1 1 calc R . . . .
C6D C 0.2351(2) 0.64194(18) -0.05428(15) 0.0163(6) Uani 1 1 d . . . . .
H6D H 0.2534 0.6607 -0.0984 0.020 Uiso 1 1 calc R . . . .
C7D C 0.1907(2) 0.56803(18) -0.04509(15) 0.0158(6) Uani 1 1 d . . . . .
H7D H 0.1801 0.5392 -0.0831 0.019 Uiso 1 1 calc R . . . .
C8D C 0.1628(2) 0.53785(16) 0.01964(15) 0.0122(5) Uani 1 1 d . . . . .
C9D C 0.1812(2) 0.58271(16) 0.07733(14) 0.0121(5) Uani 1 1 d . . . . .
C10D C 0.0989(2) 0.41945(17) -0.01312(15) 0.0139(5) Uani 1 1 d . . . . .
H10D H 0.1171 0.4373 -0.0575 0.017 Uiso 1 1 calc R . . . .
C11D C 0.0560(2) 0.34474(16) -0.00599(15) 0.0134(5) Uani 1 1 d . . . . .
C12D C 0.0491(2) 0.30408(17) -0.06711(15) 0.0140(5) Uani 1 1 d . . . . .
H12D H 0.0704 0.3289 -0.1084 0.017 Uiso 1 1 calc R . . . .
C13D C 0.0128(2) 0.23055(17) -0.06856(16) 0.0151(5) Uani 1 1 d . . . . .
C14D C 0.0062(3) 0.19111(18) -0.13549(16) 0.0186(6) Uani 1 1 d . . . . .
H14G H 0.0659 0.2057 -0.1649 0.022 Uiso 1 1 calc R . . . .
H14H H -0.0566 0.2077 -0.1587 0.022 Uiso 1 1 calc R . . . .
C15D C 0.0043(3) 0.10441(19) -0.12372(18) 0.0228(7) Uani 1 1 d . . . . .
H15G H -0.0118 0.0805 -0.1660 0.027 Uiso 1 1 calc R . . . .
H15H H 0.0722 0.0862 -0.1091 0.027 Uiso 1 1 calc R . . . .
C16D C -0.0783(3) 0.08344(19) -0.06871(18) 0.0218(7) Uani 1 1 d . . . . .
H16G H -0.1462 0.1008 -0.0841 0.026 Uiso 1 1 calc R . . . .
H16H H -0.0811 0.0281 -0.0612 0.026 Uiso 1 1 calc R . . . .
C17D C -0.1120(3) 0.08612(19) 0.05578(18) 0.0213(6) Uani 1 1 d . . . . .
H17G H -0.1157 0.0308 0.0537 0.026 Uiso 1 1 calc R . . . .
H17H H -0.1827 0.1061 0.0567 0.026 Uiso 1 1 calc R . . . .
C18D C -0.0573(3) 0.10661(19) 0.12052(17) 0.0207(6) Uani 1 1 d . . . . .
H18G H 0.0132 0.0863 0.1200 0.025 Uiso 1 1 calc R . . . .
H18H H -0.0946 0.0843 0.1605 0.025 Uiso 1 1 calc R . . . .
C19D C -0.0543(3) 0.19363(18) 0.12392(17) 0.0190(6) Uani 1 1 d . . . . .
H19G H -0.1237 0.2123 0.1353 0.023 Uiso 1 1 calc R . . . .
H19H H -0.0081 0.2073 0.1599 0.023 Uiso 1 1 calc R . . . .
C20D C -0.0167(2) 0.23147(17) 0.05645(15) 0.0141(5) Uani 1 1 d . . . . .
C21D C -0.0206(2) 0.19330(17) -0.00460(16) 0.0150(5) Uani 1 1 d . . . . .
C22D C 0.0205(2) 0.30821(17) 0.05766(15) 0.0131(5) Uani 1 1 d . . . . .
O1S O 0.9369(2) 0.64728(14) 0.35642(12) 0.0197(5) Uani 1 1 d . . . . .
H1S H 0.9346 0.6056 0.3388 0.030 Uiso 1 1 calc GR . . . .
C1S C 1.0153(3) 0.6927(2) 0.3231(2) 0.0251(7) Uani 1 1 d . . . . .
H1SA H 1.0015 0.6985 0.2750 0.038 Uiso 1 1 calc GR . . . .
H1SB H 1.0820 0.6685 0.3292 0.038 Uiso 1 1 calc GR . . . .
H1SC H 1.0160 0.7423 0.3423 0.038 Uiso 1 1 calc GR . . . .
O2S O 0.5377(2) 0.15621(14) 0.35389(12) 0.0204(5) Uani 1 1 d . . . . .
H2S H 0.5416 0.1166 0.3331 0.031 Uiso 1 1 calc GR . . . .
C2S C 0.4660(3) 0.2071(2) 0.3212(2) 0.0301(8) Uani 1 1 d . . . . .
H2SA H 0.4853 0.2144 0.2735 0.045 Uiso 1 1 calc GR . . . .
H2SB H 0.4672 0.2555 0.3425 0.045 Uiso 1 1 calc GR . . . .
H2SC H 0.3969 0.1858 0.3257 0.045 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1A O1A 1.974(2) . ?
Zn1A N1A 2.134(3) . ?
Zn1A N2A 2.052(2) . ?
Zn1A O1AA 2.070(2) . ?
Zn1A O1BB 2.108(2) . ?
O1A C22A 1.304(4) . ?
N1A C1A 1.317(5) . ?
N1A C9A 1.371(4) . ?
N2A C8A 1.418(4) . ?
N2A C10A 1.307(4) . ?
N3A C16A 1.466(5) . ?
N3A C17A 1.449(4) . ?
N3A C21A 1.379(4) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.403(5) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.374(4) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.413(5) . ?
C4A C5A 1.415(4) . ?
C4A C9A 1.422(4) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.368(5) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.408(4) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.380(4) . ?
C8A C9A 1.421(4) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.420(4) . ?
C11A C12A 1.418(4) . ?
C11A C22A 1.436(4) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.366(4) . ?
C13A C14A 1.509(5) . ?
C13A C21A 1.433(4) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14A C15A 1.520(5) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C15A C16A 1.511(5) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17A C18A 1.515(5) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18A C19A 1.522(5) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A C20A 1.506(4) . ?
C20A C21A 1.406(4) . ?
C20A C22A 1.417(4) . ?
O1AA C1AA 1.291(4) . ?
O1AA Zn1B 2.014(2) . ?
O2AA C1AA 1.220(4) . ?
C1AA C2AA 1.506(5) . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
O1BB C1BB 1.245(4) . ?
O2BB C1BB 1.272(4) . ?
O2BB Zn1B 2.022(2) . ?
C1BB C2BB 1.520(4) . ?
C2BB H2BA 0.9600 . ?
C2BB H2BB 0.9600 . ?
C2BB H2BC 0.9600 . ?
Zn1B O1B 2.007(2) . ?
Zn1B N1B 2.181(3) . ?
Zn1B N2B 2.042(2) . ?
O1B C22B 1.302(4) . ?
N1B C1B 1.331(4) . ?
N1B C9B 1.369(4) . ?
N2B C8B 1.403(4) . ?
N2B C10B 1.319(4) . ?
N3B C16B 1.472(4) . ?
N3B C17B 1.449(4) . ?
N3B C21B 1.371(4) . ?
C1B H1B 0.9300 . ?
C1B C2B 1.405(5) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.370(4) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.412(5) . ?
C4B C5B 1.413(4) . ?
C4B C9B 1.417(4) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.376(5) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.405(4) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.385(4) . ?
C8B C9B 1.429(4) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.407(4) . ?
C11B C12B 1.428(4) . ?
C11B C22B 1.439(4) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.359(5) . ?
C13B C14B 1.520(5) . ?
C13B C21B 1.430(4) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C14B C15B 1.523(5) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C15B C16B 1.502(5) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C17B C18B 1.516(5) . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C18B C19B 1.526(5) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C19B C20B 1.511(4) . ?
C20B C21B 1.409(4) . ?
C20B C22B 1.417(4) . ?
Zn1C O1C 1.998(2) . ?
Zn1C N1C 2.185(3) . ?
Zn1C N2C 2.030(2) . ?
Zn1C O2CC 2.011(2) . ?
Zn1C O1DD 2.007(2) . ?
O1C C22C 1.304(4) . ?
N1C C1C 1.321(4) . ?
N1C C9C 1.369(4) . ?
N2C C8C 1.402(3) . ?
N2C C10C 1.317(4) . ?
N3C C16C 1.463(4) . ?
N3C C17C 1.458(4) . ?
N3C C21C 1.371(4) . ?
C1C H1C 0.9300 . ?
C1C C2C 1.411(4) . ?
C2C H2C 0.9300 . ?
C2C C3C 1.366(5) . ?
C3C H3C 0.9300 . ?
C3C C4C 1.414(4) . ?
C4C C5C 1.419(4) . ?
C4C C9C 1.415(4) . ?
C5C H5C 0.9300 . ?
C5C C6C 1.378(5) . ?
C6C H6C 0.9300 . ?
C6C C7C 1.407(4) . ?
C7C H7C 0.9300 . ?
C7C C8C 1.385(4) . ?
C8C C9C 1.429(4) . ?
C10C H10C 0.9300 . ?
C10C C11C 1.409(4) . ?
C11C C12C 1.428(4) . ?
C11C C22C 1.440(4) . ?
C12C H12C 0.9300 . ?
C12C C13C 1.357(4) . ?
C13C C14C 1.510(4) . ?
C13C C21C 1.438(4) . ?
C14C H14E 0.9700 . ?
C14C H14F 0.9700 . ?
C14C C15C 1.516(5) . ?
C15C H15E 0.9700 . ?
C15C H15F 0.9700 . ?
C15C C16C 1.517(5) . ?
C16C H16E 0.9700 . ?
C16C H16F 0.9700 . ?
C17C H17E 0.9700 . ?
C17C H17F 0.9700 . ?
C17C C18C 1.515(5) . ?
C18C H18E 0.9700 . ?
C18C H18F 0.9700 . ?
C18C C19C 1.530(5) . ?
C19C H19E 0.9700 . ?
C19C H19F 0.9700 . ?
C19C C20C 1.506(4) . ?
C20C C21C 1.409(4) . ?
C20C C22C 1.414(4) . ?
O1CC C1CC 1.243(4) . ?
O1CC Zn1D 2.129(3) . ?
O2CC C1CC 1.281(4) . ?
C1CC C2CC 1.515(5) . ?
C2CC H2CA 0.9600 . ?
C2CC H2CB 0.9600 . ?
C2CC H2CC 0.9600 . ?
O1DD C1DD 1.285(4) . ?
O1DD Zn1D 2.120(2) . ?
O2DD C1DD 1.234(4) . ?
O2DD Zn1D 2.480(3) . ?
C1DD C2DD 1.494(5) . ?
C2DD H2DA 0.9600 . ?
C2DD H2DB 0.9600 . ?
C2DD H2DC 0.9600 . ?
Zn1D O1D 1.988(2) . ?
Zn1D N1D 2.150(3) . ?
Zn1D N2D 2.060(3) . ?
O1D C22D 1.307(4) . ?
N1D C1D 1.323(4) . ?
N1D C9D 1.364(4) . ?
N2D C8D 1.407(4) . ?
N2D C10D 1.308(4) . ?
N3D C16D 1.453(4) . ?
N3D C17D 1.457(4) . ?
N3D C21D 1.385(4) . ?
C1D H1D 0.9300 . ?
C1D C2D 1.408(4) . ?
C2D H2D 0.9300 . ?
C2D C3D 1.373(4) . ?
C3D H3D 0.9300 . ?
C3D C4D 1.409(4) . ?
C4D C5D 1.421(4) . ?
C4D C9D 1.422(4) . ?
C5D H5D 0.9300 . ?
C5D C6D 1.368(4) . ?
C6D H6D 0.9300 . ?
C6D C7D 1.413(4) . ?
C7D H7D 0.9300 . ?
C7D C8D 1.383(4) . ?
C8D C9D 1.427(4) . ?
C10D H10D 0.9300 . ?
C10D C11D 1.416(4) . ?
C11D C12D 1.422(4) . ?
C11D C22D 1.432(4) . ?
C12D H12D 0.9300 . ?
C12D C13D 1.368(4) . ?
C13D C14D 1.510(4) . ?
C13D C21D 1.434(4) . ?
C14D H14G 0.9700 . ?
C14D H14H 0.9700 . ?
C14D C15D 1.520(4) . ?
C15D H15G 0.9700 . ?
C15D H15H 0.9700 . ?
C15D C16D 1.520(5) . ?
C16D H16G 0.9700 . ?
C16D H16H 0.9700 . ?
C17D H17G 0.9700 . ?
C17D H17H 0.9700 . ?
C17D C18D 1.518(5) . ?
C18D H18G 0.9700 . ?
C18D H18H 0.9700 . ?
C18D C19D 1.525(4) . ?
C19D H19G 0.9700 . ?
C19D H19H 0.9700 . ?
C19D C20D 1.512(4) . ?
C20D C21D 1.395(4) . ?
C20D C22D 1.424(4) . ?
O1S H1S 0.8200 . ?
O1S C1S 1.407(4) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
O2S H2S 0.8200 . ?
O2S C2S 1.418(4) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Zn1A N1A 165.42(10) . . ?
O1A Zn1A N2A 90.73(10) . . ?
O1A Zn1A O1AA 91.79(9) . . ?
O1A Zn1A O1BB 99.37(10) . . ?
N2A Zn1A N1A 79.05(11) . . ?
N2A Zn1A O1AA 161.32(9) . . ?
N2A Zn1A O1BB 104.31(10) . . ?
O1AA Zn1A N1A 94.67(10) . . ?
O1AA Zn1A O1BB 93.53(9) . . ?
O1BB Zn1A N1A 93.28(10) . . ?
C22A O1A Zn1A 129.57(19) . . ?
C1A N1A Zn1A 128.7(2) . . ?
C1A N1A C9A 118.9(3) . . ?
C9A N1A Zn1A 112.0(2) . . ?
C8A N2A Zn1A 115.1(2) . . ?
C10A N2A Zn1A 124.8(2) . . ?
C10A N2A C8A 120.1(2) . . ?
C17A N3A C16A 115.7(3) . . ?
C21A N3A C16A 120.6(3) . . ?
C21A N3A C17A 118.6(3) . . ?
N1A C1A H1A 118.4 . . ?
N1A C1A C2A 123.2(3) . . ?
C2A C1A H1A 118.4 . . ?
C1A C2A H2A 120.3 . . ?
C3A C2A C1A 119.3(3) . . ?
C3A C2A H2A 120.3 . . ?
C2A C3A H3A 120.3 . . ?
C2A C3A C4A 119.3(3) . . ?
C4A C3A H3A 120.3 . . ?
C3A C4A C5A 123.0(3) . . ?
C3A C4A C9A 117.7(3) . . ?
C5A C4A C9A 119.3(3) . . ?
C4A C5A H5A 120.2 . . ?
C6A C5A C4A 119.6(3) . . ?
C6A C5A H5A 120.2 . . ?
C5A C6A H6A 119.2 . . ?
C5A C6A C7A 121.5(3) . . ?
C7A C6A H6A 119.2 . . ?
C6A C7A H7A 119.8 . . ?
C8A C7A C6A 120.5(3) . . ?
C8A C7A H7A 119.8 . . ?
N2A C8A C9A 114.5(2) . . ?
C7A C8A N2A 126.3(3) . . ?
C7A C8A C9A 119.2(3) . . ?
N1A C9A C4A 121.5(3) . . ?
N1A C9A C8A 118.5(3) . . ?
C8A C9A C4A 119.9(3) . . ?
N2A C10A H10A 116.8 . . ?
N2A C10A C11A 126.3(3) . . ?
C11A C10A H10A 116.8 . . ?
C10A C11A C22A 124.9(3) . . ?
C12A C11A C10A 116.4(3) . . ?
C12A C11A C22A 118.7(3) . . ?
C11A C12A H12A 118.3 . . ?
C13A C12A C11A 123.4(3) . . ?
C13A C12A H12A 118.3 . . ?
C12A C13A C14A 121.1(3) . . ?
C12A C13A C21A 118.1(3) . . ?
C21A C13A C14A 120.8(3) . . ?
C13A C14A H14A 109.4 . . ?
C13A C14A H14B 109.4 . . ?
C13A C14A C15A 111.0(3) . . ?
H14A C14A H14B 108.0 . . ?
C15A C14A H14A 109.4 . . ?
C15A C14A H14B 109.4 . . ?
C14A C15A H15A 109.9 . . ?
C14A C15A H15B 109.9 . . ?
H15A C15A H15B 108.3 . . ?
C16A C15A C14A 109.0(3) . . ?
C16A C15A H15A 109.9 . . ?
C16A C15A H15B 109.9 . . ?
N3A C16A C15A 110.8(3) . . ?
N3A C16A H16A 109.5 . . ?
N3A C16A H16B 109.5 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 108.1 . . ?
N3A C17A H17A 109.7 . . ?
N3A C17A H17B 109.7 . . ?
N3A C17A C18A 110.0(3) . . ?
H17A C17A H17B 108.2 . . ?
C18A C17A H17A 109.7 . . ?
C18A C17A H17B 109.7 . . ?
C17A C18A H18A 109.9 . . ?
C17A C18A H18B 109.9 . . ?
C17A C18A C19A 109.1(3) . . ?
H18A C18A H18B 108.3 . . ?
C19A C18A H18A 109.9 . . ?
C19A C18A H18B 109.9 . . ?
C18A C19A H19A 109.2 . . ?
C18A C19A H19B 109.2 . . ?
H19A C19A H19B 107.9 . . ?
C20A C19A C18A 112.1(3) . . ?
C20A C19A H19A 109.2 . . ?
C20A C19A H19B 109.2 . . ?
C21A C20A C19A 121.5(3) . . ?
C21A C20A C22A 120.9(3) . . ?
C22A C20A C19A 117.6(3) . . ?
N3A C21A C13A 119.5(3) . . ?
N3A C21A C20A 120.0(3) . . ?
C20A C21A C13A 120.5(3) . . ?
O1A C22A C11A 123.4(3) . . ?
O1A C22A C20A 118.3(3) . . ?
C20A C22A C11A 118.3(3) . . ?
C1AA O1AA Zn1A 106.53(19) . . ?
C1AA O1AA Zn1B 127.8(2) . . ?
Zn1B O1AA Zn1A 125.12(10) . . ?
O1AA C1AA C2AA 116.0(3) . . ?
O2AA C1AA O1AA 121.3(3) . . ?
O2AA C1AA C2AA 122.7(3) . . ?
C1AA C2AA H2AA 109.5 . . ?
C1AA C2AA H2AB 109.5 . . ?
C1AA C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C1BB O1BB Zn1A 134.4(2) . . ?
C1BB O2BB Zn1B 129.7(2) . . ?
O1BB C1BB O2BB 126.6(3) . . ?
O1BB C1BB C2BB 118.2(3) . . ?
O2BB C1BB C2BB 115.2(3) . . ?
C1BB C2BB H2BA 109.5 . . ?
C1BB C2BB H2BB 109.5 . . ?
C1BB C2BB H2BC 109.5 . . ?
H2BA C2BB H2BB 109.5 . . ?
H2BA C2BB H2BC 109.5 . . ?
H2BB C2BB H2BC 109.5 . . ?
O1AA Zn1B O2BB 98.31(9) . . ?
O1AA Zn1B N1B 92.55(10) . . ?
O1AA Zn1B N2B 139.34(9) . . ?
O2BB Zn1B N1B 91.94(10) . . ?
O2BB Zn1B N2B 121.23(10) . . ?
O1B Zn1B O1AA 93.82(10) . . ?
O1B Zn1B O2BB 96.81(10) . . ?
O1B Zn1B N1B 168.31(9) . . ?
O1B Zn1B N2B 90.72(10) . . ?
N2B Zn1B N1B 78.09(11) . . ?
C22B O1B Zn1B 128.95(19) . . ?
C1B N1B Zn1B 129.2(2) . . ?
C1B N1B C9B 118.4(3) . . ?
C9B N1B Zn1B 112.1(2) . . ?
C8B N2B Zn1B 116.3(2) . . ?
C10B N2B Zn1B 124.1(2) . . ?
C10B N2B C8B 119.5(2) . . ?
C17B N3B C16B 115.4(3) . . ?
C21B N3B C16B 119.3(3) . . ?
C21B N3B C17B 120.3(3) . . ?
N1B C1B H1B 118.5 . . ?
N1B C1B C2B 122.9(3) . . ?
C2B C1B H1B 118.5 . . ?
C1B C2B H2B 120.3 . . ?
C3B C2B C1B 119.3(3) . . ?
C3B C2B H2B 120.3 . . ?
C2B C3B H3B 120.2 . . ?
C2B C3B C4B 119.6(3) . . ?
C4B C3B H3B 120.2 . . ?
C3B C4B C5B 122.8(3) . . ?
C3B C4B C9B 117.5(3) . . ?
C5B C4B C9B 119.7(3) . . ?
C4B C5B H5B 120.5 . . ?
C6B C5B C4B 119.0(3) . . ?
C6B C5B H5B 120.5 . . ?
C5B C6B H6B 119.1 . . ?
C5B C6B C7B 121.7(3) . . ?
C7B C6B H6B 119.1 . . ?
C6B C7B H7B 119.5 . . ?
C8B C7B C6B 121.1(3) . . ?
C8B C7B H7B 119.5 . . ?
N2B C8B C9B 115.6(2) . . ?
C7B C8B N2B 126.5(3) . . ?
C7B C8B C9B 117.9(3) . . ?
N1B C9B C4B 122.1(3) . . ?
N1B C9B C8B 117.3(3) . . ?
C4B C9B C8B 120.6(3) . . ?
N2B C10B H10B 116.3 . . ?
N2B C10B C11B 127.4(3) . . ?
C11B C10B H10B 116.3 . . ?
C10B C11B C12B 116.9(3) . . ?
C10B C11B C22B 125.3(3) . . ?
C12B C11B C22B 117.8(3) . . ?
C11B C12B H12B 118.1 . . ?
C13B C12B C11B 123.8(3) . . ?
C13B C12B H12B 118.1 . . ?
C12B C13B C14B 120.6(3) . . ?
C12B C13B C21B 118.6(3) . . ?
C21B C13B C14B 120.9(3) . . ?
C13B C14B H14C 109.1 . . ?
C13B C14B H14D 109.1 . . ?
C13B C14B C15B 112.6(3) . . ?
H14C C14B H14D 107.8 . . ?
C15B C14B H14C 109.1 . . ?
C15B C14B H14D 109.1 . . ?
C14B C15B H15C 109.7 . . ?
C14B C15B H15D 109.7 . . ?
H15C C15B H15D 108.2 . . ?
C16B C15B C14B 109.8(3) . . ?
C16B C15B H15C 109.7 . . ?
C16B C15B H15D 109.7 . . ?
N3B C16B C15B 111.2(3) . . ?
N3B C16B H16C 109.4 . . ?
N3B C16B H16D 109.4 . . ?
C15B C16B H16C 109.4 . . ?
C15B C16B H16D 109.4 . . ?
H16C C16B H16D 108.0 . . ?
N3B C17B H17C 109.6 . . ?
N3B C17B H17D 109.6 . . ?
N3B C17B C18B 110.2(3) . . ?
H17C C17B H17D 108.1 . . ?
C18B C17B H17C 109.6 . . ?
C18B C17B H17D 109.6 . . ?
C17B C18B H18C 109.5 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B C19B 110.8(3) . . ?
H18C C18B H18D 108.1 . . ?
C19B C18B H18C 109.5 . . ?
C19B C18B H18D 109.5 . . ?
C18B C19B H19C 109.2 . . ?
C18B C19B H19D 109.2 . . ?
H19C C19B H19D 107.9 . . ?
C20B C19B C18B 112.1(3) . . ?
C20B C19B H19C 109.2 . . ?
C20B C19B H19D 109.2 . . ?
C21B C20B C19B 121.5(3) . . ?
C21B C20B C22B 121.4(3) . . ?
C22B C20B C19B 117.1(3) . . ?
N3B C21B C13B 120.0(3) . . ?
N3B C21B C20B 120.1(3) . . ?
C20B C21B C13B 119.8(3) . . ?
O1B C22B C11B 122.8(3) . . ?
O1B C22B C20B 118.7(3) . . ?
C20B C22B C11B 118.5(3) . . ?
O1C Zn1C N1C 167.85(9) . . ?
O1C Zn1C N2C 90.74(10) . . ?
O1C Zn1C O2CC 97.66(9) . . ?
O1C Zn1C O1DD 94.33(10) . . ?
N2C Zn1C N1C 78.25(10) . . ?
O2CC Zn1C N1C 92.16(10) . . ?
O2CC Zn1C N2C 118.33(11) . . ?
O1DD Zn1C N1C 91.18(10) . . ?
O1DD Zn1C N2C 141.29(10) . . ?
O1DD Zn1C O2CC 98.99(10) . . ?
C22C O1C Zn1C 128.80(18) . . ?
C1C N1C Zn1C 129.2(2) . . ?
C1C N1C C9C 119.0(3) . . ?
C9C N1C Zn1C 111.3(2) . . ?
C8C N2C Zn1C 116.12(19) . . ?
C10C N2C Zn1C 124.6(2) . . ?
C10C N2C C8C 119.2(2) . . ?
C17C N3C C16C 114.9(3) . . ?
C21C N3C C16C 121.6(3) . . ?
C21C N3C C17C 120.2(3) . . ?
N1C C1C H1C 118.8 . . ?
N1C C1C C2C 122.4(3) . . ?
C2C C1C H1C 118.8 . . ?
C1C C2C H2C 120.2 . . ?
C3C C2C C1C 119.5(3) . . ?
C3C C2C H2C 120.2 . . ?
C2C C3C H3C 120.2 . . ?
C2C C3C C4C 119.6(3) . . ?
C4C C3C H3C 120.2 . . ?
C3C C4C C5C 123.0(3) . . ?
C3C C4C C9C 117.5(3) . . ?
C9C C4C C5C 119.5(3) . . ?
C4C C5C H5C 120.5 . . ?
C6C C5C C4C 119.0(3) . . ?
C6C C5C H5C 120.5 . . ?
C5C C6C H6C 119.2 . . ?
C5C C6C C7C 121.6(3) . . ?
C7C C6C H6C 119.2 . . ?
C6C C7C H7C 119.5 . . ?
C8C C7C C6C 121.0(3) . . ?
C8C C7C H7C 119.5 . . ?
N2C C8C C9C 115.5(2) . . ?
C7C C8C N2C 126.3(3) . . ?
C7C C8C C9C 118.2(3) . . ?
N1C C9C C4C 122.0(3) . . ?
N1C C9C C8C 117.4(2) . . ?
C4C C9C C8C 120.6(3) . . ?
N2C C10C H10C 116.6 . . ?
N2C C10C C11C 126.8(3) . . ?
C11C C10C H10C 116.6 . . ?
C10C C11C C12C 116.6(3) . . ?
C10C C11C C22C 125.3(3) . . ?
C12C C11C C22C 118.1(3) . . ?
C11C C12C H12C 118.2 . . ?
C13C C12C C11C 123.7(3) . . ?
C13C C12C H12C 118.2 . . ?
C12C C13C C14C 121.4(3) . . ?
C12C C13C C21C 118.4(3) . . ?
C21C C13C C14C 120.2(3) . . ?
C13C C14C H14E 109.4 . . ?
C13C C14C H14F 109.4 . . ?
C13C C14C C15C 111.2(3) . . ?
H14E C14C H14F 108.0 . . ?
C15C C14C H14E 109.4 . . ?
C15C C14C H14F 109.4 . . ?
C14C C15C H15E 109.9 . . ?
C14C C15C H15F 109.9 . . ?
C14C C15C C16C 109.1(3) . . ?
H15E C15C H15F 108.3 . . ?
C16C C15C H15E 109.9 . . ?
C16C C15C H15F 109.9 . . ?
N3C C16C C15C 111.0(3) . . ?
N3C C16C H16E 109.4 . . ?
N3C C16C H16F 109.4 . . ?
C15C C16C H16E 109.4 . . ?
C15C C16C H16F 109.4 . . ?
H16E C16C H16F 108.0 . . ?
N3C C17C H17E 109.3 . . ?
N3C C17C H17F 109.3 . . ?
N3C C17C C18C 111.4(3) . . ?
H17E C17C H17F 108.0 . . ?
C18C C17C H17E 109.3 . . ?
C18C C17C H17F 109.3 . . ?
C17C C18C H18E 109.7 . . ?
C17C C18C H18F 109.7 . . ?
C17C C18C C19C 110.0(3) . . ?
H18E C18C H18F 108.2 . . ?
C19C C18C H18E 109.7 . . ?
C19C C18C H18F 109.7 . . ?
C18C C19C H19E 109.2 . . ?
C18C C19C H19F 109.2 . . ?
H19E C19C H19F 107.9 . . ?
C20C C19C C18C 112.2(3) . . ?
C20C C19C H19E 109.2 . . ?
C20C C19C H19F 109.2 . . ?
C21C C20C C19C 121.1(3) . . ?
C21C C20C C22C 121.2(3) . . ?
C22C C20C C19C 117.6(3) . . ?
N3C C21C C13C 119.4(3) . . ?
N3C C21C C20C 120.6(3) . . ?
C20C C21C C13C 120.0(3) . . ?
O1C C22C C11C 122.5(3) . . ?
O1C C22C C20C 118.9(3) . . ?
C20C C22C C11C 118.5(3) . . ?
C1CC O1CC Zn1D 138.7(2) . . ?
C1CC O2CC Zn1C 129.0(2) . . ?
O1CC C1CC O2CC 126.1(3) . . ?
O1CC C1CC C2CC 118.3(3) . . ?
O2CC C1CC C2CC 115.6(3) . . ?
C1CC C2CC H2CA 109.5 . . ?
C1CC C2CC H2CB 109.5 . . ?
C1CC C2CC H2CC 109.5 . . ?
H2CA C2CC H2CB 109.5 . . ?
H2CA C2CC H2CC 109.5 . . ?
H2CB C2CC H2CC 109.5 . . ?
Zn1C O1DD Zn1D 127.47(12) . . ?
C1DD O1DD Zn1C 130.1(2) . . ?
C1DD O1DD Zn1D 99.74(19) . . ?
C1DD O2DD Zn1D 84.3(2) . . ?
O1DD C1DD C2DD 118.2(3) . . ?
O2DD C1DD O1DD 119.9(3) . . ?
O2DD C1DD C2DD 121.9(4) . . ?
C1DD C2DD H2DA 109.5 . . ?
C1DD C2DD H2DB 109.5 . . ?
C1DD C2DD H2DC 109.5 . . ?
H2DA C2DD H2DB 109.5 . . ?
H2DA C2DD H2DC 109.5 . . ?
H2DB C2DD H2DC 109.5 . . ?
O1CC Zn1D O2DD 144.87(9) . . ?
O1CC Zn1D N1D 90.04(10) . . ?
O1DD Zn1D O1CC 89.16(9) . . ?
O1DD Zn1D O2DD 55.95(9) . . ?
O1DD Zn1D N1D 94.80(9) . . ?
O1D Zn1D O1CC 95.45(10) . . ?
O1D Zn1D O1DD 94.79(9) . . ?
O1D Zn1D O2DD 91.81(10) . . ?
O1D Zn1D N1D 169.01(10) . . ?
O1D Zn1D N2D 90.76(10) . . ?
N1D Zn1D O2DD 89.12(10) . . ?
N2D Zn1D O1CC 114.80(10) . . ?
N2D Zn1D O1DD 154.80(10) . . ?
N2D Zn1D O2DD 99.38(10) . . ?
N2D Zn1D N1D 78.29(10) . . ?
C22D O1D Zn1D 128.95(18) . . ?
C1D N1D Zn1D 128.3(2) . . ?
C1D N1D C9D 118.7(3) . . ?
C9D N1D Zn1D 112.8(2) . . ?
C8D N2D Zn1D 116.0(2) . . ?
C10D N2D Zn1D 124.3(2) . . ?
C10D N2D C8D 119.7(3) . . ?
C16D N3D C17D 115.3(3) . . ?
C21D N3D C16D 120.6(3) . . ?
C21D N3D C17D 118.7(3) . . ?
N1D C1D H1D 118.6 . . ?
N1D C1D C2D 122.9(3) . . ?
C2D C1D H1D 118.6 . . ?
C1D C2D H2D 120.3 . . ?
C3D C2D C1D 119.4(3) . . ?
C3D C2D H2D 120.3 . . ?
C2D C3D H3D 120.4 . . ?
C2D C3D C4D 119.2(3) . . ?
C4D C3D H3D 120.4 . . ?
C3D C4D C5D 122.4(3) . . ?
C3D C4D C9D 117.8(3) . . ?
C5D C4D C9D 119.9(3) . . ?
C4D C5D H5D 120.5 . . ?
C6D C5D C4D 119.0(3) . . ?
C6D C5D H5D 120.5 . . ?
C5D C6D H6D 119.2 . . ?
C5D C6D C7D 121.7(3) . . ?
C7D C6D H6D 119.2 . . ?
C6D C7D H7D 119.5 . . ?
C8D C7D C6D 121.0(3) . . ?
C8D C7D H7D 119.5 . . ?
N2D C8D C9D 114.8(2) . . ?
C7D C8D N2D 126.8(3) . . ?
C7D C8D C9D 118.5(3) . . ?
N1D C9D C4D 121.9(3) . . ?
N1D C9D C8D 118.0(2) . . ?
C4D C9D C8D 120.0(3) . . ?
N2D C10D H10D 116.4 . . ?
N2D C10D C11D 127.3(3) . . ?
C11D C10D H10D 116.4 . . ?
C10D C11D C12D 116.5(3) . . ?
C10D C11D C22D 124.7(3) . . ?
C12D C11D C22D 118.8(3) . . ?
C11D C12D H12D 118.2 . . ?
C13D C12D C11D 123.6(3) . . ?
C13D C12D H12D 118.2 . . ?
C12D C13D C14D 120.9(3) . . ?
C12D C13D C21D 117.6(3) . . ?
C21D C13D C14D 121.6(3) . . ?
C13D C14D H14G 109.4 . . ?
C13D C14D H14H 109.4 . . ?
C13D C14D C15D 111.3(3) . . ?
H14G C14D H14H 108.0 . . ?
C15D C14D H14G 109.4 . . ?
C15D C14D H14H 109.4 . . ?
C14D C15D H15G 110.0 . . ?
C14D C15D H15H 110.0 . . ?
H15G C15D H15H 108.3 . . ?
C16D C15D C14D 108.7(3) . . ?
C16D C15D H15G 110.0 . . ?
C16D C15D H15H 110.0 . . ?
N3D C16D C15D 111.0(3) . . ?
N3D C16D H16G 109.4 . . ?
N3D C16D H16H 109.4 . . ?
C15D C16D H16G 109.4 . . ?
C15D C16D H16H 109.4 . . ?
H16G C16D H16H 108.0 . . ?
N3D C17D H17G 109.6 . . ?
N3D C17D H17H 109.6 . . ?
N3D C17D C18D 110.2(3) . . ?
H17G C17D H17H 108.1 . . ?
C18D C17D H17G 109.6 . . ?
C18D C17D H17H 109.6 . . ?
C17D C18D H18G 109.9 . . ?
C17D C18D H18H 109.9 . . ?
C17D C18D C19D 109.0(3) . . ?
H18G C18D H18H 108.3 . . ?
C19D C18D H18G 109.9 . . ?
C19D C18D H18H 109.9 . . ?
C18D C19D H19G 109.3 . . ?
C18D C19D H19H 109.4 . . ?
H19G C19D H19H 108.0 . . ?
C20D C19D C18D 111.4(3) . . ?
C20D C19D H19G 109.3 . . ?
C20D C19D H19H 109.3 . . ?
C21D C20D C19D 121.3(3) . . ?
C21D C20D C22D 121.6(3) . . ?
C22D C20D C19D 117.2(3) . . ?
N3D C21D C13D 118.5(3) . . ?
N3D C21D C20D 120.8(3) . . ?
C20D C21D C13D 120.7(3) . . ?
O1D C22D C11D 123.8(3) . . ?
O1D C22D C20D 118.5(3) . . ?
C20D C22D C11D 117.7(3) . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 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
Zn1A O1A C22A C11A 2.7(4) . . . . ?
Zn1A O1A C22A C20A -176.9(2) . . . . ?
Zn1A N1A C1A C2A 173.0(3) . . . . ?
Zn1A N1A C9A C4A -172.7(2) . . . . ?
Zn1A N1A C9A C8A 6.6(3) . . . . ?
Zn1A N2A C8A C7A 171.5(2) . . . . ?
Zn1A N2A C8A C9A -6.5(3) . . . . ?
Zn1A N2A C10A C11A 5.6(4) . . . . ?
Zn1A O1AA C1AA O2AA -4.0(4) . . . . ?
Zn1A O1AA C1AA C2AA 175.1(3) . . . . ?
Zn1A O1BB C1BB O2BB 16.9(5) . . . . ?
Zn1A O1BB C1BB C2BB -163.9(3) . . . . ?
N1A C1A C2A C3A -0.9(6) . . . . ?
N2A C8A C9A N1A -0.3(4) . . . . ?
N2A C8A C9A C4A 179.0(2) . . . . ?
N2A C10A C11A C12A 178.5(3) . . . . ?
N2A C10A C11A C22A -0.9(5) . . . . ?
N3A C17A C18A C19A -61.0(4) . . . . ?
C1A N1A C9A C4A 1.6(4) . . . . ?
C1A N1A C9A C8A -179.2(3) . . . . ?
C1A C2A C3A C4A 0.6(5) . . . . ?
C2A C3A C4A C5A -179.6(3) . . . . ?
C2A C3A C4A C9A 0.7(5) . . . . ?
C3A C4A C5A C6A -179.3(3) . . . . ?
C3A C4A C9A N1A -1.8(4) . . . . ?
C3A C4A C9A C8A 178.9(3) . . . . ?
C4A C5A C6A C7A 0.0(5) . . . . ?
C5A C4A C9A N1A 178.4(3) . . . . ?
C5A C4A C9A C8A -0.8(4) . . . . ?
C5A C6A C7A C8A 0.0(5) . . . . ?
C6A C7A C8A N2A -178.3(3) . . . . ?
C6A C7A C8A C9A -0.3(4) . . . . ?
C7A C8A C9A N1A -178.5(3) . . . . ?
C7A C8A C9A C4A 0.8(4) . . . . ?
C8A N2A C10A C11A -176.6(3) . . . . ?
C9A N1A C1A C2A -0.2(5) . . . . ?
C9A C4A C5A C6A 0.5(4) . . . . ?
C10A N2A C8A C7A -6.5(4) . . . . ?
C10A N2A C8A C9A 175.4(3) . . . . ?
C10A C11A C12A C13A -177.4(3) . . . . ?
C10A C11A C22A O1A -3.6(5) . . . . ?
C10A C11A C22A C20A 176.0(3) . . . . ?
C11A C12A C13A C14A -178.8(3) . . . . ?
C11A C12A C13A C21A 0.1(4) . . . . ?
C12A C11A C22A O1A 177.0(3) . . . . ?
C12A C11A C22A C20A -3.4(4) . . . . ?
C12A C13A C14A C15A -156.4(3) . . . . ?
C12A C13A C21A N3A 178.4(3) . . . . ?
C12A C13A C21A C20A -0.7(4) . . . . ?
C13A C14A C15A C16A -51.9(4) . . . . ?
C14A C13A C21A N3A -2.7(4) . . . . ?
C14A C13A C21A C20A 178.2(3) . . . . ?
C14A C15A C16A N3A 59.5(4) . . . . ?
C16A N3A C17A C18A -157.1(3) . . . . ?
C16A N3A C21A C13A 10.1(4) . . . . ?
C16A N3A C21A C20A -170.8(3) . . . . ?
C17A N3A C16A C15A 166.7(3) . . . . ?
C17A N3A C21A C13A 163.6(3) . . . . ?
C17A N3A C21A C20A -17.4(4) . . . . ?
C17A C18A C19A C20A 44.7(4) . . . . ?
C18A C19A C20A C21A -15.6(4) . . . . ?
C18A C19A C20A C22A 164.7(3) . . . . ?
C19A C20A C21A N3A 0.4(4) . . . . ?
C19A C20A C21A C13A 179.5(3) . . . . ?
C19A C20A C22A O1A 2.2(4) . . . . ?
C19A C20A C22A C11A -177.4(3) . . . . ?
C21A N3A C16A C15A -39.2(4) . . . . ?
C21A N3A C17A C18A 48.2(4) . . . . ?
C21A C13A C14A C15A 24.7(4) . . . . ?
C21A C20A C22A O1A -177.5(3) . . . . ?
C21A C20A C22A C11A 2.9(4) . . . . ?
C22A C11A C12A C13A 2.0(4) . . . . ?
C22A C20A C21A N3A -179.9(3) . . . . ?
C22A C20A C21A C13A -0.8(4) . . . . ?
Zn1B O1AA C1AA O2AA 167.6(3) . . . . ?
Zn1B O1AA C1AA C2AA -13.3(5) . . . . ?
Zn1B O2BB C1BB O1BB 26.0(5) . . . . ?
Zn1B O2BB C1BB C2BB -153.2(3) . . . . ?
Zn1B O1B C22B C11B 9.4(4) . . . . ?
Zn1B O1B C22B C20B -170.6(2) . . . . ?
Zn1B N1B C1B C2B 172.5(2) . . . . ?
Zn1B N1B C9B C4B -175.2(2) . . . . ?
Zn1B N1B C9B C8B 6.0(3) . . . . ?
Zn1B N2B C8B C7B 173.6(2) . . . . ?
Zn1B N2B C8B C9B -6.2(3) . . . . ?
Zn1B N2B C10B C11B -1.9(4) . . . . ?
N1B C1B C2B C3B 2.1(5) . . . . ?
N2B C8B C9B N1B -0.3(4) . . . . ?
N2B C8B C9B C4B -179.0(2) . . . . ?
N2B C10B C11B C12B 177.9(3) . . . . ?
N2B C10B C11B C22B -1.7(5) . . . . ?
N3B C17B C18B C19B 57.5(4) . . . . ?
C1B N1B C9B C4B -0.6(4) . . . . ?
C1B N1B C9B C8B -179.3(3) . . . . ?
C1B C2B C3B C4B -1.2(5) . . . . ?
C2B C3B C4B C5B 179.7(3) . . . . ?
C2B C3B C4B C9B -0.4(4) . . . . ?
C3B C4B C5B C6B 179.4(3) . . . . ?
C3B C4B C9B N1B 1.3(4) . . . . ?
C3B C4B C9B C8B 180.0(3) . . . . ?
C4B C5B C6B C7B 0.1(5) . . . . ?
C5B C4B C9B N1B -178.7(3) . . . . ?
C5B C4B C9B C8B -0.1(4) . . . . ?
C5B C6B C7B C8B 1.0(5) . . . . ?
C6B C7B C8B N2B 178.6(3) . . . . ?
C6B C7B C8B C9B -1.6(4) . . . . ?
C7B C8B C9B N1B 179.9(3) . . . . ?
C7B C8B C9B C4B 1.1(4) . . . . ?
C8B N2B C10B C11B -179.7(3) . . . . ?
C9B N1B C1B C2B -1.1(5) . . . . ?
C9B C4B C5B C6B -0.6(4) . . . . ?
C10B N2B C8B C7B -8.4(4) . . . . ?
C10B N2B C8B C9B 171.7(3) . . . . ?
C10B C11B C12B C13B -177.8(3) . . . . ?
C10B C11B C22B O1B -2.1(5) . . . . ?
C10B C11B C22B C20B 177.8(3) . . . . ?
C11B C12B C13B C14B -179.9(3) . . . . ?
C11B C12B C13B C21B 0.6(5) . . . . ?
C12B C11B C22B O1B 178.3(3) . . . . ?
C12B C11B C22B C20B -1.7(4) . . . . ?
C12B C13B C14B C15B 165.3(3) . . . . ?
C12B C13B C21B N3B 178.3(3) . . . . ?
C12B C13B C21B C20B -3.0(4) . . . . ?
C13B C14B C15B C16B 44.2(4) . . . . ?
C14B C13B C21B N3B -1.1(4) . . . . ?
C14B C13B C21B C20B 177.5(3) . . . . ?
C14B C15B C16B N3B -58.7(4) . . . . ?
C16B N3B C17B C18B 161.2(3) . . . . ?
C16B N3B C21B C13B -13.8(4) . . . . ?
C16B N3B C21B C20B 167.6(3) . . . . ?
C17B N3B C16B C15B -160.5(3) . . . . ?
C17B N3B C21B C13B -167.5(3) . . . . ?
C17B N3B C21B C20B 13.8(5) . . . . ?
C17B C18B C19B C20B -42.5(4) . . . . ?
C18B C19B C20B C21B 13.3(4) . . . . ?
C18B C19B C20B C22B -166.1(3) . . . . ?
C19B C20B C21B N3B 2.4(4) . . . . ?
C19B C20B C21B C13B -176.2(3) . . . . ?
C19B C20B C22B O1B -1.4(4) . . . . ?
C19B C20B C22B C11B 178.7(3) . . . . ?
C21B N3B C16B C15B 44.5(4) . . . . ?
C21B N3B C17B C18B -44.0(4) . . . . ?
C21B C13B C14B C15B -15.3(4) . . . . ?
C21B C20B C22B O1B 179.3(3) . . . . ?
C21B C20B C22B C11B -0.7(4) . . . . ?
C22B C11B C12B C13B 1.8(5) . . . . ?
C22B C20B C21B N3B -178.3(3) . . . . ?
C22B C20B C21B C13B 3.1(4) . . . . ?
Zn1C O1C C22C C11C -11.0(5) . . . . ?
Zn1C O1C C22C C20C 169.2(2) . . . . ?
Zn1C N1C C1C C2C -169.3(3) . . . . ?
Zn1C N1C C9C C4C 171.6(2) . . . . ?
Zn1C N1C C9C C8C -8.5(4) . . . . ?
Zn1C N2C C8C C7C -168.6(3) . . . . ?
Zn1C N2C C8C C9C 9.5(4) . . . . ?
Zn1C N2C C10C C11C 4.1(5) . . . . ?
Zn1C O2CC C1CC O1CC -25.7(5) . . . . ?
Zn1C O2CC C1CC C2CC 153.9(3) . . . . ?
Zn1C O1DD C1DD O2DD -165.2(2) . . . . ?
Zn1C O1DD C1DD C2DD 15.0(5) . . . . ?
N1C C1C C2C C3C -1.5(6) . . . . ?
N2C C8C C9C N1C 0.0(4) . . . . ?
N2C C8C C9C C4C 179.9(3) . . . . ?
N2C C10C C11C C12C -179.2(3) . . . . ?
N2C C10C C11C C22C 1.5(5) . . . . ?
N3C C17C C18C C19C 56.1(4) . . . . ?
C1C N1C C9C C4C -0.8(5) . . . . ?
C1C N1C C9C C8C 179.1(3) . . . . ?
C1C C2C C3C C4C 0.7(6) . . . . ?
C2C C3C C4C C5C 179.7(4) . . . . ?
C2C C3C C4C C9C 0.0(5) . . . . ?
C3C C4C C5C C6C -178.8(3) . . . . ?
C3C C4C C9C N1C 0.0(5) . . . . ?
C3C C4C C9C C8C -179.9(3) . . . . ?
C4C C5C C6C C7C -0.9(5) . . . . ?
C5C C4C C9C N1C -179.7(3) . . . . ?
C5C C4C C9C C8C 0.4(5) . . . . ?
C5C C6C C7C C8C -0.5(5) . . . . ?
C6C C7C C8C N2C 179.9(3) . . . . ?
C6C C7C C8C C9C 1.8(5) . . . . ?
C7C C8C C9C N1C 178.3(3) . . . . ?
C7C C8C C9C C4C -1.8(5) . . . . ?
C8C N2C C10C C11C -179.2(3) . . . . ?
C9C N1C C1C C2C 1.5(6) . . . . ?
C9C C4C C5C C6C 0.9(5) . . . . ?
C10C N2C C8C C7C 14.4(5) . . . . ?
C10C N2C C8C C9C -167.4(3) . . . . ?
C10C C11C C12C C13C -178.8(3) . . . . ?
C10C C11C C22C O1C 1.9(5) . . . . ?
C10C C11C C22C C20C -178.3(3) . . . . ?
C11C C12C C13C C14C 175.7(3) . . . . ?
C11C C12C C13C C21C -2.5(5) . . . . ?
C12C C11C C22C O1C -177.4(3) . . . . ?
C12C C11C C22C C20C 2.4(4) . . . . ?
C12C C13C C14C C15C 154.7(3) . . . . ?
C12C C13C C21C N3C -177.5(3) . . . . ?
C12C C13C C21C C20C 1.6(5) . . . . ?
C13C C14C C15C C16C 52.7(4) . . . . ?
C14C C13C C21C N3C 4.3(5) . . . . ?
C14C C13C C21C C20C -176.6(3) . . . . ?
C14C C15C C16C N3C -57.6(4) . . . . ?
C16C N3C C17C C18C 159.3(3) . . . . ?
C16C N3C C21C C13C -9.3(5) . . . . ?
C16C N3C C21C C20C 171.6(3) . . . . ?
C17C N3C C16C C15C -163.8(3) . . . . ?
C17C N3C C21C C13C -167.8(3) . . . . ?
C17C N3C C21C C20C 13.1(5) . . . . ?
C17C C18C C19C C20C -45.4(4) . . . . ?
C18C C19C C20C C21C 19.5(5) . . . . ?
C18C C19C C20C C22C -162.9(3) . . . . ?
C19C C20C C21C N3C -2.0(5) . . . . ?
C19C C20C C21C C13C 178.8(3) . . . . ?
C19C C20C C22C O1C -1.0(4) . . . . ?
C19C C20C C22C C11C 179.1(3) . . . . ?
C21C N3C C16C C15C 36.7(5) . . . . ?
C21C N3C C17C C18C -40.8(4) . . . . ?
C21C C13C C14C C15C -27.1(4) . . . . ?
C21C C20C C22C O1C 176.6(3) . . . . ?
C21C C20C C22C C11C -3.2(5) . . . . ?
C22C C11C C12C C13C 0.5(5) . . . . ?
C22C C20C C21C N3C -179.6(3) . . . . ?
C22C C20C C21C C13C 1.3(5) . . . . ?
Zn1D O1CC C1CC O2CC -15.2(5) . . . . ?
Zn1D O1CC C1CC C2CC 165.2(3) . . . . ?
Zn1D O1DD C1DD O2DD -3.1(4) . . . . ?
Zn1D O1DD C1DD C2DD 177.2(3) . . . . ?
Zn1D O2DD C1DD O1DD 2.6(3) . . . . ?
Zn1D O2DD C1DD C2DD -177.7(4) . . . . ?
Zn1D O1D C22D C11D -6.6(4) . . . . ?
Zn1D O1D C22D C20D 172.7(2) . . . . ?
Zn1D N1D C1D C2D -175.5(3) . . . . ?
Zn1D N1D C9D C4D 176.4(2) . . . . ?
Zn1D N1D C9D C8D -2.8(3) . . . . ?
Zn1D N2D C8D C7D -178.3(3) . . . . ?
Zn1D N2D C8D C9D 0.9(3) . . . . ?
Zn1D N2D C10D C11D -0.7(5) . . . . ?
N1D C1D C2D C3D -0.1(6) . . . . ?
N2D C8D C9D N1D 1.3(4) . . . . ?
N2D C8D C9D C4D -177.8(3) . . . . ?
N2D C10D C11D C12D -177.7(3) . . . . ?
N2D C10D C11D C22D 1.9(5) . . . . ?
N3D C17D C18D C19D 60.6(4) . . . . ?
C1D N1D C9D C4D -0.1(5) . . . . ?
C1D N1D C9D C8D -179.3(3) . . . . ?
C1D C2D C3D C4D -0.4(5) . . . . ?
C2D C3D C4D C5D -179.6(3) . . . . ?
C2D C3D C4D C9D 0.7(5) . . . . ?
C3D C4D C5D C6D -179.7(3) . . . . ?
C3D C4D C9D N1D -0.4(4) . . . . ?
C3D C4D C9D C8D 178.7(3) . . . . ?
C4D C5D C6D C7D 0.6(5) . . . . ?
C5D C4D C9D N1D 179.8(3) . . . . ?
C5D C4D C9D C8D -1.1(4) . . . . ?
C5D C6D C7D C8D -0.2(5) . . . . ?
C6D C7D C8D N2D 178.4(3) . . . . ?
C6D C7D C8D C9D -0.8(5) . . . . ?
C7D C8D C9D N1D -179.4(3) . . . . ?
C7D C8D C9D C4D 1.4(4) . . . . ?
C8D N2D C10D C11D 177.7(3) . . . . ?
C9D N1D C1D C2D 0.4(5) . . . . ?
C9D C4D C5D C6D 0.0(5) . . . . ?
C10D N2D C8D C7D 3.1(5) . . . . ?
C10D N2D C8D C9D -177.7(3) . . . . ?
C10D C11D C12D C13D 177.7(3) . . . . ?
C10D C11D C22D O1D 1.8(5) . . . . ?
C10D C11D C22D C20D -177.4(3) . . . . ?
C11D C12D C13D C14D 179.2(3) . . . . ?
C11D C12D C13D C21D 0.5(5) . . . . ?
C12D C11D C22D O1D -178.5(3) . . . . ?
C12D C11D C22D C20D 2.2(4) . . . . ?
C12D C13D C14D C15D 158.5(3) . . . . ?
C12D C13D C21D N3D -178.5(3) . . . . ?
C12D C13D C21D C20D 0.5(4) . . . . ?
C13D C14D C15D C16D 49.9(4) . . . . ?
C14D C13D C21D N3D 2.8(5) . . . . ?
C14D C13D C21D C20D -178.2(3) . . . . ?
C14D C15D C16D N3D -60.0(4) . . . . ?
C16D N3D C17D C18D 161.0(3) . . . . ?
C16D N3D C21D C13D -12.8(5) . . . . ?
C16D N3D C21D C20D 168.2(3) . . . . ?
C17D N3D C16D C15D -164.1(3) . . . . ?
C17D N3D C21D C13D -165.6(3) . . . . ?
C17D N3D C21D C20D 15.3(4) . . . . ?
C17D C18D C19D C20D -48.0(4) . . . . ?
C18D C19D C20D C21D 20.3(4) . . . . ?
C18D C19D C20D C22D -161.2(3) . . . . ?
C19D C20D C21D N3D -2.6(5) . . . . ?
C19D C20D C21D C13D 178.4(3) . . . . ?
C19D C20D C22D O1D 0.9(4) . . . . ?
C19D C20D C22D C11D -179.8(3) . . . . ?
C21D N3D C16D C15D 42.2(4) . . . . ?
C21D N3D C17D C18D -44.8(4) . . . . ?
C21D C13D C14D C15D -22.9(4) . . . . ?
C21D C20D C22D O1D 179.4(3) . . . . ?
C21D C20D C22D C11D -1.3(4) . . . . ?
C22D C11D C12D C13D -1.9(5) . . . . ?
C22D C20D C21D N3D 178.9(3) . . . . ?
C22D C20D C21D C13D -0.1(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_p21byc
_database_code_depnum_ccdc_archive 'CCDC 1438799'
_audit_update_record             
;
2015-11-25 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;
_audit_creation_date             2015-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H40 Co N6 O2, N O3, C H4 O'
_chemical_formula_sum            'C45 H44 Co N7 O6'
_chemical_formula_weight         837.80
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   21.900(4)
_cell_length_b                   18.010(4)
_cell_length_c                   23.630(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.89(3)
_cell_angle_gamma                90
_cell_volume                     9120(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            231063
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.924
_diffrn_reflns_theta_min         1.155
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           
'silicon double crystal monochromated synchrotron'
_diffrn_source                   'Australian Synchrotron MX1'
_diffrn_measurement_device_type  'ADSC Quantum Detector'
_diffrn_measurement_method       'π  scans'
_diffrn_radiation_wavelength     0.71074
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19116
_reflns_number_total             21833
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.559
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.0134(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1068
_refine_ls_number_reflns         21833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0808
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1540P)²+20.5422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2523
_refine_ls_wR_factor_ref         0.2594
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C58(H58A,H58B), C59(H59A,H59B),
  C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C80(H80A,
 H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B),
 C85(H85A,H85B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C23(H23),
 C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C32(H32), C34(H34), C45(H45),
  C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C54(H54), C56(H56),
 C67(H67), C68(H68), C69(H69), C71(H71), C72(H72), C73(H73), C76(H76), C78(H78)
2.c Idealised Me refined as rotating group:
 C2A(H2AA,H2AB,H2AC), C1A(H1AA,H1AB,H1AC)
2.d Idealised tetrahedral OH refined as rotating group:
 O2A(H2A), O1A(H1A)
;
_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
Co1 Co 0.66866(2) 0.33871(2) 0.26134(2) 0.01703(13) Uani 1 1 d . . . . .
O1 O 0.65097(11) 0.23668(12) 0.25238(10) 0.0218(4) Uani 1 1 d . . . . .
O2 O 0.75144(10) 0.31984(13) 0.25598(10) 0.0214(4) Uani 1 1 d . . . . .
N1 N 0.68939(11) 0.44361(14) 0.27108(12) 0.0183(5) Uani 1 1 d . . . . .
N2 N 0.65309(12) 0.36088(14) 0.18086(12) 0.0203(5) Uani 1 1 d . . . . .
N3 N 0.60308(16) 0.00562(16) 0.15977(15) 0.0328(7) Uani 1 1 d . . . . .
N4 N 0.58233(12) 0.35531(14) 0.26516(13) 0.0212(5) Uani 1 1 d . . . . .
N5 N 0.68035(12) 0.32284(14) 0.34265(12) 0.0205(5) Uani 1 1 d . . . . .
N6 N 0.96274(14) 0.25072(18) 0.31396(17) 0.0359(7) Uani 1 1 d . . . . .
C1 C 0.71288(14) 0.48049(17) 0.31943(14) 0.0208(6) Uani 1 1 d . . . . .
H1 H 0.7205 0.4552 0.3545 0.025 Uiso 1 1 calc R . . . .
C2 C 0.72646(15) 0.55712(18) 0.31874(15) 0.0230(6) Uani 1 1 d . . . . .
H2 H 0.7434 0.5816 0.3531 0.028 Uiso 1 1 calc R . . . .
C3 C 0.71472(15) 0.59539(17) 0.26764(15) 0.0228(6) Uani 1 1 d . . . . .
H3 H 0.7233 0.6459 0.2671 0.027 Uiso 1 1 calc R . . . .
C4 C 0.68946(15) 0.55755(17) 0.21569(15) 0.0223(6) Uani 1 1 d . . . . .
C5 C 0.67883(14) 0.48042(16) 0.21944(14) 0.0197(6) Uani 1 1 d . . . . .
C6 C 0.67519(19) 0.59125(19) 0.16077(17) 0.0313(7) Uani 1 1 d . . . . .
H6 H 0.6816 0.6419 0.1570 0.038 Uiso 1 1 calc R . . . .
C7 C 0.6519(2) 0.5492(2) 0.11293(18) 0.0399(9) Uani 1 1 d . . . . .
H7 H 0.6417 0.5723 0.0770 0.048 Uiso 1 1 calc R . . . .
C8 C 0.6428(2) 0.4717(2) 0.11624(16) 0.0349(8) Uani 1 1 d . . . . .
H8 H 0.6272 0.4445 0.0830 0.042 Uiso 1 1 calc R . . . .
C9 C 0.65733(15) 0.43702(17) 0.16912(15) 0.0230(6) Uani 1 1 d . . . . .
C10 C 0.64167(14) 0.31111(17) 0.13938(14) 0.0214(6) Uani 1 1 d . . . . .
H10 H 0.6379 0.3277 0.1016 0.026 Uiso 1 1 calc R . . . .
C11 C 0.63468(14) 0.23450(17) 0.14793(14) 0.0217(6) Uani 1 1 d . . . . .
C12 C 0.61976(16) 0.18846(18) 0.09765(15) 0.0246(6) Uani 1 1 d . . . . .
H12 H 0.6177 0.2101 0.0616 0.029 Uiso 1 1 calc R . . . .
C13 C 0.60837(16) 0.11410(19) 0.10017(16) 0.0271(7) Uani 1 1 d . . . . .
C14 C 0.5886(2) 0.0681(2) 0.04645(18) 0.0360(9) Uani 1 1 d . . . . .
H14A H 0.6090 0.0865 0.0165 0.043 Uiso 1 1 calc R . . . .
H14B H 0.5439 0.0730 0.0326 0.043 Uiso 1 1 calc R . . . .
C15 C 0.6047(2) -0.0128(2) 0.0577(2) 0.0447(10) Uani 1 1 d . . . . .
H15A H 0.5869 -0.0419 0.0237 0.054 Uiso 1 1 calc R . . . .
H15B H 0.6497 -0.0190 0.0654 0.054 Uiso 1 1 calc R . . . .
C16 C 0.5797(3) -0.0395(2) 0.1083(2) 0.0463(11) Uani 1 1 d . . . . .
H16A H 0.5345 -0.0374 0.0990 0.056 Uiso 1 1 calc R . . . .
H16B H 0.5919 -0.0908 0.1163 0.056 Uiso 1 1 calc R . . . .
C17 C 0.5930(2) -0.0248(2) 0.2143(2) 0.0418(9) Uani 1 1 d . . . . .
H17A H 0.5950 -0.0785 0.2132 0.050 Uiso 1 1 calc R . . . .
H17B H 0.5519 -0.0107 0.2199 0.050 Uiso 1 1 calc R . . . .
C18 C 0.6417(2) 0.0039(2) 0.2637(2) 0.0414(9) Uani 1 1 d . . . . .
H18A H 0.6828 -0.0112 0.2587 0.050 Uiso 1 1 calc R . . . .
H18B H 0.6349 -0.0169 0.2998 0.050 Uiso 1 1 calc R . . . .
C19 C 0.63815(17) 0.08891(18) 0.26593(16) 0.0274(7) Uani 1 1 d . . . . .
H19A H 0.6034 0.1033 0.2833 0.033 Uiso 1 1 calc R . . . .
H19B H 0.6761 0.1079 0.2902 0.033 Uiso 1 1 calc R . . . .
C20 C 0.61363(15) 0.08029(18) 0.15618(16) 0.0255(7) Uani 1 1 d . . . . .
C21 C 0.62983(15) 0.12305(17) 0.20661(15) 0.0226(6) Uani 1 1 d . . . . .
C22 C 0.63928(14) 0.20073(17) 0.20308(14) 0.0201(6) Uani 1 1 d . . . . .
C23 C 0.53403(15) 0.36818(18) 0.22201(17) 0.0263(7) Uani 1 1 d . . . . .
H23 H 0.5408 0.3718 0.1845 0.032 Uiso 1 1 calc R . . . .
C24 C 0.47275(16) 0.37657(19) 0.23139(19) 0.0324(8) Uani 1 1 d . . . . .
H24 H 0.4397 0.3847 0.2004 0.039 Uiso 1 1 calc R . . . .
C25 C 0.46268(16) 0.37270(19) 0.2858(2) 0.0344(9) Uani 1 1 d . . . . .
H25 H 0.4225 0.3789 0.2923 0.041 Uiso 1 1 calc R . . . .
C26 C 0.51249(16) 0.35930(19) 0.33287(18) 0.0303(7) Uani 1 1 d . . . . .
C27 C 0.50663(19) 0.3543(2) 0.3908(2) 0.0371(9) Uani 1 1 d . . . . .
H27 H 0.4680 0.3612 0.4006 0.045 Uiso 1 1 calc R . . . .
C28 C 0.5583(2) 0.3392(2) 0.4328(2) 0.0395(9) Uani 1 1 d . . . . .
H28 H 0.5539 0.3365 0.4711 0.047 Uiso 1 1 calc R . . . .
C29 C 0.61810(19) 0.3275(2) 0.42052(17) 0.0335(8) Uani 1 1 d . . . . .
H29 H 0.6520 0.3166 0.4501 0.040 Uiso 1 1 calc R . . . .
C30 C 0.62544(16) 0.33245(18) 0.36394(15) 0.0245(6) Uani 1 1 d . . . . .
C31 C 0.57255(15) 0.34950(17) 0.32020(16) 0.0232(6) Uani 1 1 d . . . . .
C32 C 0.73343(15) 0.30359(17) 0.37601(14) 0.0218(6) Uani 1 1 d . . . . .
H32 H 0.7338 0.2969 0.4151 0.026 Uiso 1 1 calc R . . . .
C33 C 0.78989(15) 0.29223(17) 0.35761(14) 0.0218(6) Uani 1 1 d . . . . .
C34 C 0.84337(16) 0.27121(18) 0.39968(15) 0.0264(7) Uani 1 1 d . . . . .
H34 H 0.8396 0.2672 0.4381 0.032 Uiso 1 1 calc R . . . .
C35 C 0.89991(16) 0.25662(18) 0.38642(16) 0.0283(7) Uani 1 1 d . . . . .
C36 C 0.95578(18) 0.2334(2) 0.43144(19) 0.0391(9) Uani 1 1 d . . . . .
H36A H 0.9588 0.1797 0.4328 0.047 Uiso 1 1 calc R . . . .
H36B H 0.9515 0.2510 0.4692 0.047 Uiso 1 1 calc R . . . .
C37 C 1.0145(2) 0.2664(2) 0.4159(2) 0.0513(13) Uani 1 1 d . . . . .
H37A H 1.0121 0.3202 0.4163 0.062 Uiso 1 1 calc R . . . .
H37B H 1.0509 0.2512 0.4443 0.062 Uiso 1 1 calc R . . . .
C38 C 1.02000(18) 0.2402(3) 0.3574(2) 0.0480(12) Uani 1 1 d . . . . .
H38A H 1.0537 0.2669 0.3455 0.058 Uiso 1 1 calc R . . . .
H38B H 1.0307 0.1879 0.3595 0.058 Uiso 1 1 calc R . . . .
C39 C 0.97121(18) 0.2538(2) 0.2542(2) 0.0396(9) Uani 1 1 d . . . . .
H39A H 1.0032 0.2185 0.2493 0.048 Uiso 1 1 calc R . . . .
H39B H 0.9854 0.3030 0.2463 0.048 Uiso 1 1 calc R . . . .
C40 C 0.91194(18) 0.2364(2) 0.2112(2) 0.0368(9) Uani 1 1 d . . . . .
H40A H 0.9006 0.1849 0.2152 0.044 Uiso 1 1 calc R . . . .
H40B H 0.9184 0.2436 0.1722 0.044 Uiso 1 1 calc R . . . .
C41 C 0.85926(16) 0.28703(19) 0.22174(17) 0.0280(7) Uani 1 1 d . . . . .
H41A H 0.8676 0.3378 0.2118 0.034 Uiso 1 1 calc R . . . .
H41B H 0.8201 0.2717 0.1974 0.034 Uiso 1 1 calc R . . . .
C42 C 0.90616(15) 0.26348(17) 0.32752(17) 0.0264(7) Uani 1 1 d . . . . .
C43 C 0.85436(15) 0.28313(17) 0.28440(15) 0.0230(6) Uani 1 1 d . . . . .
C44 C 0.79649(14) 0.29913(16) 0.29860(14) 0.0199(6) Uani 1 1 d . . . . .
Co2 Co 0.32955(2) 0.57011(2) 0.25987(2) 0.02014(14) Uani 1 1 d . . . . .
O3 O 0.34177(11) 0.67294(13) 0.25504(10) 0.0236(5) Uani 1 1 d . . . . .
O4 O 0.24386(11) 0.58626(13) 0.25503(10) 0.0235(5) Uani 1 1 d . . . . .
N7 N 0.31482(12) 0.46447(15) 0.26598(13) 0.0238(6) Uani 1 1 d . . . . .
N8 N 0.30951(14) 0.55237(15) 0.17868(13) 0.0246(6) Uani 1 1 d . . . . .
N9 N 0.35800(15) 0.90653(17) 0.16914(15) 0.0311(6) Uani 1 1 d . . . . .
N10 N 0.41840(13) 0.55853(15) 0.26360(14) 0.0239(6) Uani 1 1 d . . . . .
N11 N 0.35315(12) 0.57955(15) 0.34154(13) 0.0222(5) Uani 1 1 d . . . . .
N12 N 0.06252(13) 0.67315(17) 0.31261(14) 0.0281(6) Uani 1 1 d . . . . .
C45 C 0.31365(15) 0.42421(19) 0.31294(17) 0.0267(7) Uani 1 1 d . . . . .
H45 H 0.3209 0.4477 0.3487 0.032 Uiso 1 1 calc R . . . .
C46 C 0.30174(16) 0.3469(2) 0.31035(19) 0.0316(8) Uani 1 1 d . . . . .
H46 H 0.3006 0.3205 0.3439 0.038 Uiso 1 1 calc R . . . .
C47 C 0.29182(16) 0.31145(19) 0.25791(19) 0.0323(8) Uani 1 1 d . . . . .
H47 H 0.2847 0.2605 0.2557 0.039 Uiso 1 1 calc R . . . .
C48 C 0.29250(17) 0.3528(2) 0.20722(19) 0.0326(8) Uani 1 1 d . . . . .
C49 C 0.2828(2) 0.3222(2) 0.1516(2) 0.0431(10) Uani 1 1 d . . . . .
H49 H 0.2759 0.2715 0.1463 0.052 Uiso 1 1 calc R . . . .
C50 C 0.2836(3) 0.3672(3) 0.1051(2) 0.0549(13) Uani 1 1 d . . . . .
H50 H 0.2779 0.3459 0.0686 0.066 Uiso 1 1 calc R . . . .
C51 C 0.2925(3) 0.4441(2) 0.1104(2) 0.0459(11) Uani 1 1 d . . . . .
H51 H 0.2926 0.4731 0.0778 0.055 Uiso 1 1 calc R . . . .
C52 C 0.30122(18) 0.47638(19) 0.16456(17) 0.0302(7) Uani 1 1 d . . . . .
C53 C 0.30309(16) 0.43022(18) 0.21307(17) 0.0267(7) Uani 1 1 d . . . . .
C54 C 0.30077(16) 0.6046(2) 0.13960(15) 0.0265(7) Uani 1 1 d . . . . .
H54 H 0.2863 0.5903 0.1014 0.032 Uiso 1 1 calc R . . . .
C55 C 0.31151(15) 0.68094(19) 0.15072(15) 0.0247(6) Uani 1 1 d . . . . .
C56 C 0.30267(16) 0.7299(2) 0.10263(16) 0.0275(7) Uani 1 1 d . . . . .
H56 H 0.2866 0.7107 0.0661 0.033 Uiso 1 1 calc R . . . .
C57 C 0.31649(16) 0.8037(2) 0.10731(16) 0.0279(7) Uani 1 1 d . . . . .
C58 C 0.3089(2) 0.8519(2) 0.05402(18) 0.0372(8) Uani 1 1 d . . . . .
H58A H 0.2701 0.8393 0.0278 0.045 Uiso 1 1 calc R . . . .
H58B H 0.3428 0.8419 0.0344 0.045 Uiso 1 1 calc R . . . .
C59 C 0.3087(2) 0.9339(2) 0.06891(19) 0.0379(9) Uani 1 1 d . . . . .
H59A H 0.3127 0.9633 0.0355 0.045 Uiso 1 1 calc R . . . .
H59B H 0.2696 0.9468 0.0796 0.045 Uiso 1 1 calc R . . . .
C60 C 0.36209(19) 0.9504(2) 0.11834(19) 0.0353(8) Uani 1 1 d . . . . .
H60A H 0.4012 0.9396 0.1068 0.042 Uiso 1 1 calc R . . . .
H60B H 0.3618 1.0028 0.1279 0.042 Uiso 1 1 calc R . . . .
C61 C 0.39423(18) 0.9327(2) 0.22392(19) 0.0336(8) Uani 1 1 d . . . . .
H61A H 0.3940 0.9866 0.2245 0.040 Uiso 1 1 calc R . . . .
H61B H 0.4371 0.9163 0.2282 0.040 Uiso 1 1 calc R . . . .
C62 C 0.36739(18) 0.9033(2) 0.27379(18) 0.0324(8) Uani 1 1 d . . . . .
H62A H 0.3248 0.9207 0.2702 0.039 Uiso 1 1 calc R . . . .
H62B H 0.3918 0.9215 0.3101 0.039 Uiso 1 1 calc R . . . .
C63 C 0.36846(17) 0.81848(18) 0.27343(16) 0.0267(7) Uani 1 1 d . . . . .
H63A H 0.4105 0.8013 0.2893 0.032 Uiso 1 1 calc R . . . .
H63B H 0.3414 0.7999 0.2979 0.032 Uiso 1 1 calc R . . . .
C64 C 0.34088(15) 0.83356(18) 0.16366(16) 0.0247(6) Uani 1 1 d . . . . .
C65 C 0.34724(15) 0.78779(17) 0.21293(15) 0.0230(6) Uani 1 1 d . . . . .
C66 C 0.33324(14) 0.71147(17) 0.20709(14) 0.0219(6) Uani 1 1 d . . . . .
C67 C 0.44830(16) 0.55499(18) 0.22030(17) 0.0280(7) Uani 1 1 d . . . . .
H67 H 0.4254 0.5558 0.1825 0.034 Uiso 1 1 calc R . . . .
C68 C 0.51419(17) 0.5500(2) 0.23004(19) 0.0325(8) Uani 1 1 d . . . . .
H68 H 0.5342 0.5484 0.1990 0.039 Uiso 1 1 calc R . . . .
C69 C 0.54794(16) 0.54769(19) 0.2854(2) 0.0333(8) Uani 1 1 d . . . . .
H69 H 0.5911 0.5433 0.2920 0.040 Uiso 1 1 calc R . . . .
C70 C 0.51794(15) 0.55193(18) 0.33302(19) 0.0300(7) Uani 1 1 d . . . . .
C71 C 0.54799(16) 0.5508(2) 0.39124(19) 0.0344(8) Uani 1 1 d . . . . .
H71 H 0.5912 0.5470 0.4013 0.041 Uiso 1 1 calc R . . . .
C72 C 0.51371(18) 0.5552(2) 0.4335(2) 0.0374(9) Uani 1 1 d . . . . .
H72 H 0.5342 0.5527 0.4720 0.045 Uiso 1 1 calc R . . . .
C73 C 0.44824(17) 0.5636(2) 0.42026(18) 0.0318(7) Uani 1 1 d . . . . .
H73 H 0.4261 0.5665 0.4498 0.038 Uiso 1 1 calc R . . . .
C74 C 0.41715(15) 0.56726(18) 0.36320(16) 0.0253(7) Uani 1 1 d . . . . .
C75 C 0.45190(15) 0.55890(17) 0.31926(16) 0.0250(7) Uani 1 1 d . . . . .
C76 C 0.31505(14) 0.59802(18) 0.37527(14) 0.0223(6) Uani 1 1 d . . . . .
H76 H 0.3317 0.6018 0.4147 0.027 Uiso 1 1 calc R . . . .
C77 C 0.25111(14) 0.61253(17) 0.35672(14) 0.0213(6) Uani 1 1 d . . . . .
C78 C 0.21726(15) 0.63394(18) 0.39940(14) 0.0231(6) Uani 1 1 d . . . . .
H78 H 0.2378 0.6341 0.4380 0.028 Uiso 1 1 calc R . . . .
C79 C 0.15608(15) 0.65427(17) 0.38629(15) 0.0232(6) Uani 1 1 d . . . . .
C80 C 0.12240(16) 0.6767(2) 0.43337(16) 0.0293(7) Uani 1 1 d . . . . .
H80A H 0.1285 0.7294 0.4413 0.035 Uiso 1 1 calc R . . . .
H80B H 0.1395 0.6497 0.4686 0.035 Uiso 1 1 calc R . . . .
C81 C 0.05311(18) 0.6602(2) 0.41460(18) 0.0345(8) Uani 1 1 d . . . . .
H81A H 0.0465 0.6070 0.4114 0.041 Uiso 1 1 calc R . . . .
H81B H 0.0310 0.6791 0.4431 0.041 Uiso 1 1 calc R . . . .
C82 C 0.02866(16) 0.6969(2) 0.35663(17) 0.0324(8) Uani 1 1 d . . . . .
H82A H -0.0152 0.6850 0.3438 0.039 Uiso 1 1 calc R . . . .
H82B H 0.0322 0.7504 0.3612 0.039 Uiso 1 1 calc R . . . .
C83 C 0.02815(16) 0.6719(2) 0.25312(17) 0.0312(7) Uani 1 1 d . . . . .
H83A H -0.0037 0.7101 0.2481 0.037 Uiso 1 1 calc R . . . .
H83B H 0.0073 0.6243 0.2455 0.037 Uiso 1 1 calc R . . . .
C84 C 0.06927(19) 0.6842(3) 0.2094(2) 0.0400(9) Uani 1 1 d . . . . .
H84A H 0.0854 0.7346 0.2127 0.048 Uiso 1 1 calc R . . . .
H84B H 0.0449 0.6775 0.1705 0.048 Uiso 1 1 calc R . . . .
C85 C 0.12326(16) 0.6292(2) 0.22050(15) 0.0285(7) Uani 1 1 d . . . . .
H85A H 0.1077 0.5797 0.2097 0.034 Uiso 1 1 calc R . . . .
H85B H 0.1530 0.6421 0.1968 0.034 Uiso 1 1 calc R . . . .
C86 C 0.12400(14) 0.65276(17) 0.32677(15) 0.0217(6) Uani 1 1 d . . . . .
C87 C 0.15548(14) 0.62982(17) 0.28336(14) 0.0214(6) Uani 1 1 d . . . . .
C88 C 0.21871(14) 0.60873(16) 0.29770(14) 0.0202(6) Uani 1 1 d . . . . .
O2B1 O 0.6152(2) 0.3571(2) -0.00492(16) 0.0656(11) Uani 1 1 d . . . . .
O2B2 O 0.5614(3) 0.4201(3) -0.0763(2) 0.0945(18) Uani 1 1 d . . . . .
O2B3 O 0.6427(3) 0.4666(3) -0.0224(2) 0.104(2) Uani 1 1 d . . . . .
N2B N 0.6045(3) 0.4138(3) -0.03423(18) 0.0572(12) Uani 1 1 d . . . . .
O2A O 0.4729(3) 0.4330(4) 0.1036(2) 0.0996(18) Uani 1 1 d . . . . .
H2A H 0.4862 0.4750 0.1005 0.149 Uiso 1 1 calc GR . . . .
C2A C 0.4725(5) 0.3935(4) 0.0529(3) 0.089(2) Uani 1 1 d . . . . .
H2AA H 0.4839 0.4259 0.0245 0.134 Uiso 1 1 calc GR . . . .
H2AB H 0.4315 0.3739 0.0384 0.134 Uiso 1 1 calc GR . . . .
H2AC H 0.5019 0.3534 0.0607 0.134 Uiso 1 1 calc GR . . . .
O1A O 0.86880(17) 0.1075(2) -0.05272(16) 0.0585(10) Uani 1 1 d . . . . .
H1A H 0.8326 0.0931 -0.0624 0.088 Uiso 1 1 calc GR . . . .
C1A C 0.8700(4) 0.1805(5) -0.0224(4) 0.088(2) Uani 1 1 d . . . . .
H1AA H 0.8817 0.2189 -0.0462 0.132 Uiso 1 1 calc GR . . . .
H1AB H 0.8996 0.1784 0.0137 0.132 Uiso 1 1 calc GR . . . .
H1AC H 0.8293 0.1909 -0.0151 0.132 Uiso 1 1 calc GR . . . .
O1B1 O 0.73600(15) 0.43144(17) 0.46093(13) 0.0398(7) Uani 1 1 d . . . . .
O1B2 O 0.70546(14) 0.54587(18) 0.44633(13) 0.0400(7) Uani 1 1 d . . . . .
O1B3 O 0.66510(14) 0.47513(19) 0.50323(13) 0.0423(7) Uani 1 1 d . . . . .
N1B N 0.70239(15) 0.4841(2) 0.46979(13) 0.0325(7) 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
Co1 O1 1.881(2) . ?
Co1 O2 1.874(2) . ?
Co1 N1 1.946(3) . ?
Co1 N2 1.904(3) . ?
Co1 N4 1.935(3) . ?
Co1 N5 1.907(3) . ?
O1 C22 1.311(4) . ?
O2 C44 1.310(4) . ?
N1 C1 1.330(4) . ?
N1 C5 1.366(4) . ?
N2 C9 1.406(4) . ?
N2 C10 1.314(4) . ?
N3 C16 1.465(5) . ?
N3 C17 1.458(5) . ?
N3 C20 1.370(4) . ?
N4 C23 1.329(4) . ?
N4 C31 1.365(4) . ?
N5 C30 1.407(4) . ?
N5 C32 1.310(4) . ?
N6 C38 1.460(5) . ?
N6 C39 1.464(6) . ?
N6 C42 1.362(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.413(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.414(5) . ?
C4 C5 1.414(4) . ?
C4 C6 1.408(5) . ?
C5 C9 1.420(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.413(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.407(4) . ?
C11 C12 1.430(4) . ?
C11 C22 1.423(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(5) . ?
C13 C14 1.503(5) . ?
C13 C20 1.440(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.509(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.494(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.500(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.535(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C21 1.507(5) . ?
C20 C21 1.402(5) . ?
C21 C22 1.419(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.413(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.351(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.409(6) . ?
C26 C27 1.404(6) . ?
C26 C31 1.419(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.371(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.414(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(5) . ?
C30 C31 1.418(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.408(4) . ?
C33 C34 1.423(4) . ?
C33 C44 1.436(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.364(5) . ?
C35 C36 1.506(5) . ?
C35 C42 1.432(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.527(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.489(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.507(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.531(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C43 1.508(5) . ?
C42 C43 1.405(5) . ?
C43 C44 1.406(4) . ?
Co2 O3 1.878(2) . ?
Co2 O4 1.879(2) . ?
Co2 N7 1.940(3) . ?
Co2 N8 1.905(3) . ?
Co2 N10 1.941(3) . ?
Co2 N11 1.900(3) . ?
O3 C66 1.309(4) . ?
O4 C88 1.309(4) . ?
N7 C45 1.330(5) . ?
N7 C53 1.370(5) . ?
N8 C52 1.411(4) . ?
N8 C54 1.304(5) . ?
N9 C60 1.455(5) . ?
N9 C61 1.451(5) . ?
N9 C64 1.365(4) . ?
N10 C67 1.325(5) . ?
N10 C75 1.368(5) . ?
N11 C74 1.407(4) . ?
N11 C76 1.310(4) . ?
N12 C82 1.460(5) . ?
N12 C83 1.452(5) . ?
N12 C86 1.369(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.415(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.371(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.414(6) . ?
C48 C49 1.401(6) . ?
C48 C53 1.415(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.369(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.401(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.383(6) . ?
C52 C53 1.410(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.411(5) . ?
C55 C56 1.420(5) . ?
C55 C66 1.429(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.362(5) . ?
C57 C58 1.510(5) . ?
C57 C64 1.433(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.519(6) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.502(6) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.517(6) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.527(5) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C65 1.514(5) . ?
C64 C65 1.410(5) . ?
C65 C66 1.409(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.416(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.364(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.417(6) . ?
C70 C71 1.398(6) . ?
C70 C75 1.421(4) . ?
C71 H71 0.9300 . ?
C71 C72 1.369(6) . ?
C72 H72 0.9300 . ?
C72 C73 1.411(5) . ?
C73 H73 0.9300 . ?
C73 C74 1.381(5) . ?
C74 C75 1.416(5) . ?
C76 H76 0.9300 . ?
C76 C77 1.403(4) . ?
C77 C78 1.422(4) . ?
C77 C88 1.430(4) . ?
C78 H78 0.9300 . ?
C78 C79 1.362(4) . ?
C79 C80 1.511(5) . ?
C79 C86 1.437(5) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 C81 1.520(5) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.516(6) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.520(6) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C85 1.523(5) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C87 1.507(5) . ?
C86 C87 1.411(4) . ?
C87 C88 1.408(4) . ?
O2B1 N2B 1.228(6) . ?
O2B2 N2B 1.227(7) . ?
O2B3 N2B 1.259(6) . ?
O2A H2A 0.8200 . ?
O2A C2A 1.393(9) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
O1A H1A 0.8200 . ?
O1A C1A 1.494(10) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
O1B1 N1B 1.244(5) . ?
O1B2 N1B 1.251(5) . ?
O1B3 N1B 1.258(4) . ?

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 Co1 N1 178.43(10) . . ?
O1 Co1 N2 95.86(11) . . ?
O1 Co1 N4 88.61(11) . . ?
O1 Co1 N5 87.07(11) . . ?
O2 Co1 O1 89.70(10) . . ?
O2 Co1 N1 88.78(10) . . ?
O2 Co1 N2 86.96(11) . . ?
O2 Co1 N4 178.04(11) . . ?
O2 Co1 N5 96.32(11) . . ?
N2 Co1 N1 84.48(11) . . ?
N2 Co1 N4 92.21(12) . . ?
N2 Co1 N5 175.62(11) . . ?
N4 Co1 N1 92.91(11) . . ?
N5 Co1 N1 92.68(11) . . ?
N5 Co1 N4 84.60(12) . . ?
C22 O1 Co1 125.5(2) . . ?
C44 O2 Co1 125.8(2) . . ?
C1 N1 Co1 128.8(2) . . ?
C1 N1 C5 119.3(3) . . ?
C5 N1 Co1 111.9(2) . . ?
C9 N2 Co1 113.3(2) . . ?
C10 N2 Co1 124.7(2) . . ?
C10 N2 C9 121.9(3) . . ?
C17 N3 C16 115.8(3) . . ?
C20 N3 C16 121.9(3) . . ?
C20 N3 C17 118.8(3) . . ?
C23 N4 Co1 128.5(3) . . ?
C23 N4 C31 119.2(3) . . ?
C31 N4 Co1 112.3(2) . . ?
C30 N5 Co1 113.3(2) . . ?
C32 N5 Co1 124.4(2) . . ?
C32 N5 C30 122.4(3) . . ?
C38 N6 C39 115.0(3) . . ?
C42 N6 C38 123.2(4) . . ?
C42 N6 C39 121.6(3) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.5(3) . . ?
C2 C1 H1 119.2 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 117.3(3) . . ?
C6 C4 C3 124.4(3) . . ?
C6 C4 C5 118.2(3) . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 C9 116.5(3) . . ?
C4 C5 C9 121.2(3) . . ?
C4 C6 H6 120.1 . . ?
C7 C6 C4 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 118.9 . . ?
C6 C7 C8 122.2(4) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
N2 C9 C5 113.3(3) . . ?
C8 C9 N2 127.6(3) . . ?
C8 C9 C5 119.0(3) . . ?
N2 C10 H10 117.6 . . ?
N2 C10 C11 124.9(3) . . ?
C11 C10 H10 117.6 . . ?
C10 C11 C12 117.5(3) . . ?
C10 C11 C22 124.1(3) . . ?
C22 C11 C12 118.3(3) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 C11 123.0(3) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 121.8(3) . . ?
C12 C13 C20 118.3(3) . . ?
C20 C13 C14 119.8(3) . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C13 C14 C15 111.6(4) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 C14 109.9(4) . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
N3 C16 C15 111.3(3) . . ?
N3 C16 H16A 109.4 . . ?
N3 C16 H16B 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N3 C17 H17A 109.6 . . ?
N3 C17 H17B 109.6 . . ?
N3 C17 C18 110.2(3) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C17 C18 C19 109.7(3) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C21 C19 C18 111.9(3) . . ?
C21 C19 H19A 109.2 . . ?
C21 C19 H19B 109.2 . . ?
N3 C20 C13 119.3(3) . . ?
N3 C20 C21 120.2(3) . . ?
C21 C20 C13 120.5(3) . . ?
C20 C21 C19 121.8(3) . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 C19 117.8(3) . . ?
O1 C22 C11 124.5(3) . . ?
O1 C22 C21 116.0(3) . . ?
C21 C22 C11 119.4(3) . . ?
N4 C23 H23 119.0 . . ?
N4 C23 C24 122.0(4) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C31 117.1(4) . . ?
C27 C26 C25 124.7(3) . . ?
C27 C26 C31 118.2(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 118.6 . . ?
C27 C28 C29 122.8(4) . . ?
C29 C28 H28 118.6 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.1(4) . . ?
C30 C29 H29 120.5 . . ?
N5 C30 C31 113.3(3) . . ?
C29 C30 N5 128.1(3) . . ?
C29 C30 C31 118.6(3) . . ?
N4 C31 C26 121.7(3) . . ?
N4 C31 C30 116.5(3) . . ?
C30 C31 C26 121.8(3) . . ?
N5 C32 H32 117.3 . . ?
N5 C32 C33 125.4(3) . . ?
C33 C32 H32 117.3 . . ?
C32 C33 C34 118.2(3) . . ?
C32 C33 C44 123.9(3) . . ?
C34 C33 C44 117.9(3) . . ?
C33 C34 H34 118.4 . . ?
C35 C34 C33 123.1(3) . . ?
C35 C34 H34 118.4 . . ?
C34 C35 C36 122.3(4) . . ?
C34 C35 C42 118.7(3) . . ?
C42 C35 C36 119.0(3) . . ?
C35 C36 H36A 109.9 . . ?
C35 C36 H36B 109.9 . . ?
C35 C36 C37 108.9(4) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 C36 109.5(4) . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
N6 C38 C37 112.9(4) . . ?
N6 C38 H38A 109.0 . . ?
N6 C38 H38B 109.0 . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
N6 C39 H39A 109.1 . . ?
N6 C39 H39B 109.1 . . ?
N6 C39 C40 112.3(3) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C39 C40 C41 109.9(3) . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C40 C41 H41A 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C43 C41 C40 109.9(3) . . ?
C43 C41 H41A 109.7 . . ?
C43 C41 H41B 109.7 . . ?
N6 C42 C35 119.2(3) . . ?
N6 C42 C43 120.6(4) . . ?
C43 C42 C35 120.1(3) . . ?
C42 C43 C41 120.9(3) . . ?
C42 C43 C44 120.8(3) . . ?
C44 C43 C41 118.3(3) . . ?
O2 C44 C33 124.1(3) . . ?
O2 C44 C43 116.6(3) . . ?
C43 C44 C33 119.3(3) . . ?
O3 Co2 O4 89.81(11) . . ?
O3 Co2 N7 178.27(11) . . ?
O3 Co2 N8 96.34(11) . . ?
O3 Co2 N10 87.40(11) . . ?
O3 Co2 N11 87.77(11) . . ?
O4 Co2 N7 88.68(11) . . ?
O4 Co2 N8 86.83(12) . . ?
O4 Co2 N10 177.13(11) . . ?
O4 Co2 N11 96.15(11) . . ?
N7 Co2 N10 94.11(11) . . ?
N8 Co2 N7 84.43(13) . . ?
N8 Co2 N10 92.78(13) . . ?
N11 Co2 N7 91.54(12) . . ?
N11 Co2 N8 174.94(12) . . ?
N11 Co2 N10 84.45(13) . . ?
C66 O3 Co2 125.4(2) . . ?
C88 O4 Co2 125.1(2) . . ?
C45 N7 Co2 129.0(3) . . ?
C45 N7 C53 118.9(3) . . ?
C53 N7 Co2 112.1(2) . . ?
C52 N8 Co2 113.1(2) . . ?
C54 N8 Co2 124.2(2) . . ?
C54 N8 C52 122.6(3) . . ?
C61 N9 C60 116.4(3) . . ?
C64 N9 C60 120.4(3) . . ?
C64 N9 C61 119.1(3) . . ?
C67 N10 Co2 128.4(3) . . ?
C67 N10 C75 119.4(3) . . ?
C75 N10 Co2 112.2(2) . . ?
C74 N11 Co2 113.4(2) . . ?
C76 N11 Co2 124.5(2) . . ?
C76 N11 C74 122.0(3) . . ?
C83 N12 C82 117.2(3) . . ?
C86 N12 C82 121.5(3) . . ?
C86 N12 C83 121.3(3) . . ?
N7 C45 H45 118.8 . . ?
N7 C45 C46 122.4(4) . . ?
C46 C45 H45 118.8 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(4) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.5(3) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C53 117.8(4) . . ?
C49 C48 C47 124.1(4) . . ?
C49 C48 C53 118.1(4) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(4) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 118.7 . . ?
C49 C50 C51 122.7(4) . . ?
C51 C50 H50 118.7 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.2(4) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 N8 127.8(4) . . ?
C51 C52 C53 118.7(3) . . ?
C53 C52 N8 113.5(3) . . ?
N7 C53 C48 121.9(3) . . ?
N7 C53 C52 116.4(3) . . ?
C52 C53 C48 121.7(4) . . ?
N8 C54 H54 117.4 . . ?
N8 C54 C55 125.2(3) . . ?
C55 C54 H54 117.4 . . ?
C54 C55 C56 117.8(3) . . ?
C54 C55 C66 124.0(3) . . ?
C56 C55 C66 118.1(3) . . ?
C55 C56 H56 118.3 . . ?
C57 C56 C55 123.3(3) . . ?
C57 C56 H56 118.3 . . ?
C56 C57 C58 120.6(4) . . ?
C56 C57 C64 118.4(3) . . ?
C64 C57 C58 121.0(3) . . ?
C57 C58 H58A 109.3 . . ?
C57 C58 H58B 109.3 . . ?
C57 C58 C59 111.8(4) . . ?
H58A C58 H58B 107.9 . . ?
C59 C58 H58A 109.3 . . ?
C59 C58 H58B 109.3 . . ?
C58 C59 H59A 109.8 . . ?
C58 C59 H59B 109.8 . . ?
H59A C59 H59B 108.2 . . ?
C60 C59 C58 109.5(3) . . ?
C60 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
N9 C60 C59 111.3(3) . . ?
N9 C60 H60A 109.4 . . ?
N9 C60 H60B 109.4 . . ?
C59 C60 H60A 109.4 . . ?
C59 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?
N9 C61 H61A 109.5 . . ?
N9 C61 H61B 109.5 . . ?
N9 C61 C62 110.6(3) . . ?
H61A C61 H61B 108.1 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C61 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
C61 C62 C63 109.6(3) . . ?
H62A C62 H62B 108.2 . . ?
C63 C62 H62A 109.7 . . ?
C63 C62 H62B 109.7 . . ?
C62 C63 H63A 109.3 . . ?
C62 C63 H63B 109.3 . . ?
H63A C63 H63B 108.0 . . ?
C65 C63 C62 111.6(3) . . ?
C65 C63 H63A 109.3 . . ?
C65 C63 H63B 109.3 . . ?
N9 C64 C57 119.5(3) . . ?
N9 C64 C65 120.4(3) . . ?
C65 C64 C57 120.1(3) . . ?
C64 C65 C63 121.7(3) . . ?
C66 C65 C63 117.8(3) . . ?
C66 C65 C64 120.5(3) . . ?
O3 C66 C55 124.3(3) . . ?
O3 C66 C65 116.3(3) . . ?
C65 C66 C55 119.4(3) . . ?
N10 C67 H67 119.1 . . ?
N10 C67 C68 121.8(4) . . ?
C68 C67 H67 119.1 . . ?
C67 C68 H68 120.3 . . ?
C69 C68 C67 119.4(4) . . ?
C69 C68 H68 120.3 . . ?
C68 C69 H69 119.6 . . ?
C68 C69 C70 120.8(3) . . ?
C70 C69 H69 119.6 . . ?
C69 C70 C75 116.1(4) . . ?
C71 C70 C69 125.4(3) . . ?
C71 C70 C75 118.5(4) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 119.9(3) . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 119.0 . . ?
C71 C72 C73 122.0(4) . . ?
C73 C72 H72 119.0 . . ?
C72 C73 H73 120.2 . . ?
C74 C73 C72 119.7(4) . . ?
C74 C73 H73 120.2 . . ?
N11 C74 C75 113.3(3) . . ?
C73 C74 N11 128.0(3) . . ?
C73 C74 C75 118.6(3) . . ?
N10 C75 C70 122.6(3) . . ?
N10 C75 C74 116.3(3) . . ?
C74 C75 C70 121.1(3) . . ?
N11 C76 H76 117.4 . . ?
N11 C76 C77 125.2(3) . . ?
C77 C76 H76 117.4 . . ?
C76 C77 C78 117.5(3) . . ?
C76 C77 C88 123.9(3) . . ?
C78 C77 C88 118.6(3) . . ?
C77 C78 H78 118.5 . . ?
C79 C78 C77 122.9(3) . . ?
C79 C78 H78 118.5 . . ?
C78 C79 C80 120.7(3) . . ?
C78 C79 C86 118.5(3) . . ?
C86 C79 C80 120.7(3) . . ?
C79 C80 H80A 109.7 . . ?
C79 C80 H80B 109.7 . . ?
C79 C80 C81 110.0(3) . . ?
H80A C80 H80B 108.2 . . ?
C81 C80 H80A 109.7 . . ?
C81 C80 H80B 109.7 . . ?
C80 C81 H81A 109.9 . . ?
C80 C81 H81B 109.9 . . ?
H81A C81 H81B 108.3 . . ?
C82 C81 C80 108.9(3) . . ?
C82 C81 H81A 109.9 . . ?
C82 C81 H81B 109.9 . . ?
N12 C82 C81 112.3(3) . . ?
N12 C82 H82A 109.2 . . ?
N12 C82 H82B 109.2 . . ?
C81 C82 H82A 109.2 . . ?
C81 C82 H82B 109.2 . . ?
H82A C82 H82B 107.9 . . ?
N12 C83 H83A 108.9 . . ?
N12 C83 H83B 108.9 . . ?
N12 C83 C84 113.2(3) . . ?
H83A C83 H83B 107.7 . . ?
C84 C83 H83A 108.9 . . ?
C84 C83 H83B 108.9 . . ?
C83 C84 H84A 109.8 . . ?
C83 C84 H84B 109.8 . . ?
C83 C84 C85 109.6(3) . . ?
H84A C84 H84B 108.2 . . ?
C85 C84 H84A 109.8 . . ?
C85 C84 H84B 109.8 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 108.1 . . ?
C87 C85 C84 110.7(3) . . ?
C87 C85 H85A 109.5 . . ?
C87 C85 H85B 109.5 . . ?
N12 C86 C79 119.5(3) . . ?
N12 C86 C87 120.3(3) . . ?
C87 C86 C79 120.2(3) . . ?
C86 C87 C85 121.3(3) . . ?
C88 C87 C85 118.2(3) . . ?
C88 C87 C86 120.5(3) . . ?
O4 C88 C77 124.3(3) . . ?
O4 C88 C87 116.6(3) . . ?
C87 C88 C77 119.2(3) . . ?
O2B1 N2B O2B3 117.5(6) . . ?
O2B2 N2B O2B1 124.0(5) . . ?
O2B2 N2B O2B3 118.4(6) . . ?
C2A O2A H2A 109.5 . . ?
O2A C2A H2AA 109.5 . . ?
O2A C2A H2AB 109.5 . . ?
O2A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1A O1A H1A 109.5 . . ?
O1A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
O1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O1B1 N1B O1B2 121.0(3) . . ?
O1B1 N1B O1B3 119.4(4) . . ?
O1B2 N1B O1B3 119.6(4) . . ?

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
Co1 O1 C22 C11 -3.7(4) . . . . ?
Co1 O1 C22 C21 177.3(2) . . . . ?
Co1 O2 C44 C33 -4.2(4) . . . . ?
Co1 O2 C44 C43 175.9(2) . . . . ?
Co1 N1 C1 C2 178.7(2) . . . . ?
Co1 N1 C5 C4 178.9(2) . . . . ?
Co1 N1 C5 C9 -2.0(3) . . . . ?
Co1 N2 C9 C5 6.4(3) . . . . ?
Co1 N2 C9 C8 -173.0(3) . . . . ?
Co1 N2 C10 C11 4.9(5) . . . . ?
Co1 N4 C23 C24 177.6(2) . . . . ?
Co1 N4 C31 C26 -179.7(2) . . . . ?
Co1 N4 C31 C30 -0.3(3) . . . . ?
Co1 N5 C30 C29 -177.8(3) . . . . ?
Co1 N5 C30 C31 2.0(3) . . . . ?
Co1 N5 C32 C33 0.6(5) . . . . ?
O1 Co1 O2 C44 -84.1(2) . . . . ?
O2 Co1 O1 C22 -80.7(2) . . . . ?
N1 Co1 O2 C44 95.5(2) . . . . ?
N1 C1 C2 C3 0.9(5) . . . . ?
N1 C5 C9 N2 -2.8(4) . . . . ?
N1 C5 C9 C8 176.6(3) . . . . ?
N2 Co1 O1 C22 6.3(3) . . . . ?
N2 Co1 O2 C44 -180.0(2) . . . . ?
N2 C10 C11 C12 177.4(3) . . . . ?
N2 C10 C11 C22 -0.2(5) . . . . ?
N3 C17 C18 C19 59.9(5) . . . . ?
N3 C20 C21 C19 1.9(5) . . . . ?
N3 C20 C21 C22 -178.4(3) . . . . ?
N4 Co1 O1 C22 98.3(3) . . . . ?
N4 C23 C24 C25 1.1(5) . . . . ?
N5 Co1 O1 C22 -177.0(2) . . . . ?
N5 Co1 O2 C44 2.9(3) . . . . ?
N5 C30 C31 N4 -1.1(4) . . . . ?
N5 C30 C31 C26 178.3(3) . . . . ?
N5 C32 C33 C34 -179.9(3) . . . . ?
N5 C32 C33 C44 -1.2(5) . . . . ?
N6 C39 C40 C41 53.9(4) . . . . ?
N6 C42 C43 C41 3.0(5) . . . . ?
N6 C42 C43 C44 -177.5(3) . . . . ?
C1 N1 C5 C4 -2.9(4) . . . . ?
C1 N1 C5 C9 176.3(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C2 C3 C4 C6 179.6(3) . . . . ?
C3 C4 C5 N1 3.1(4) . . . . ?
C3 C4 C5 C9 -176.0(3) . . . . ?
C3 C4 C6 C7 178.8(4) . . . . ?
C4 C5 C9 N2 176.3(3) . . . . ?
C4 C5 C9 C8 -4.3(5) . . . . ?
C4 C6 C7 C8 -1.6(7) . . . . ?
C5 N1 C1 C2 0.8(4) . . . . ?
C5 C4 C6 C7 -0.2(6) . . . . ?
C6 C4 C5 N1 -177.8(3) . . . . ?
C6 C4 C5 C9 3.1(5) . . . . ?
C6 C7 C8 C9 0.5(7) . . . . ?
C7 C8 C9 N2 -178.2(4) . . . . ?
C7 C8 C9 C5 2.4(6) . . . . ?
C9 N2 C10 C11 -177.7(3) . . . . ?
C10 N2 C9 C5 -171.3(3) . . . . ?
C10 N2 C9 C8 9.3(5) . . . . ?
C10 C11 C12 C13 -176.2(3) . . . . ?
C10 C11 C22 O1 -0.5(5) . . . . ?
C10 C11 C22 C21 178.4(3) . . . . ?
C11 C12 C13 C14 175.8(3) . . . . ?
C11 C12 C13 C20 -2.0(5) . . . . ?
C12 C11 C22 O1 -178.1(3) . . . . ?
C12 C11 C22 C21 0.8(4) . . . . ?
C12 C13 C14 C15 156.0(4) . . . . ?
C12 C13 C20 N3 -179.3(3) . . . . ?
C12 C13 C20 C21 0.2(5) . . . . ?
C13 C14 C15 C16 52.4(5) . . . . ?
C13 C20 C21 C19 -177.6(3) . . . . ?
C13 C20 C21 C22 2.1(5) . . . . ?
C14 C13 C20 N3 2.8(5) . . . . ?
C14 C13 C20 C21 -177.7(3) . . . . ?
C14 C15 C16 N3 -56.5(5) . . . . ?
C16 N3 C17 C18 153.6(4) . . . . ?
C16 N3 C20 C13 -7.1(5) . . . . ?
C16 N3 C20 C21 173.4(4) . . . . ?
C17 N3 C16 C15 -167.1(4) . . . . ?
C17 N3 C20 C13 -164.8(4) . . . . ?
C17 N3 C20 C21 15.7(5) . . . . ?
C17 C18 C19 C21 -43.0(5) . . . . ?
C18 C19 C21 C20 13.0(5) . . . . ?
C18 C19 C21 C22 -166.7(3) . . . . ?
C19 C21 C22 O1 -3.9(4) . . . . ?
C19 C21 C22 C11 177.1(3) . . . . ?
C20 N3 C16 C15 34.6(6) . . . . ?
C20 N3 C17 C18 -47.3(5) . . . . ?
C20 C13 C14 C15 -26.2(5) . . . . ?
C20 C21 C22 O1 176.4(3) . . . . ?
C20 C21 C22 C11 -2.6(4) . . . . ?
C22 C11 C12 C13 1.5(5) . . . . ?
C23 N4 C31 C26 -2.1(5) . . . . ?
C23 N4 C31 C30 177.3(3) . . . . ?
C23 C24 C25 C26 -1.0(5) . . . . ?
C24 C25 C26 C27 -179.9(3) . . . . ?
C24 C25 C26 C31 -0.6(5) . . . . ?
C25 C26 C27 C28 178.4(4) . . . . ?
C25 C26 C31 N4 2.2(5) . . . . ?
C25 C26 C31 C30 -177.1(3) . . . . ?
C26 C27 C28 C29 -0.6(6) . . . . ?
C27 C26 C31 N4 -178.4(3) . . . . ?
C27 C26 C31 C30 2.2(5) . . . . ?
C27 C28 C29 C30 1.0(6) . . . . ?
C28 C29 C30 N5 -180.0(3) . . . . ?
C28 C29 C30 C31 0.3(5) . . . . ?
C29 C30 C31 N4 178.7(3) . . . . ?
C29 C30 C31 C26 -1.9(5) . . . . ?
C30 N5 C32 C33 179.3(3) . . . . ?
C31 N4 C23 C24 0.4(5) . . . . ?
C31 C26 C27 C28 -1.0(5) . . . . ?
C32 N5 C30 C29 3.4(5) . . . . ?
C32 N5 C30 C31 -176.9(3) . . . . ?
C32 C33 C34 C35 178.0(3) . . . . ?
C32 C33 C44 O2 3.1(5) . . . . ?
C32 C33 C44 C43 -177.0(3) . . . . ?
C33 C34 C35 C36 -179.1(3) . . . . ?
C33 C34 C35 C42 0.7(5) . . . . ?
C34 C33 C44 O2 -178.2(3) . . . . ?
C34 C33 C44 C43 1.7(4) . . . . ?
C34 C35 C36 C37 -145.1(4) . . . . ?
C34 C35 C42 N6 178.5(3) . . . . ?
C34 C35 C42 C43 -1.5(5) . . . . ?
C35 C36 C37 C38 -58.5(4) . . . . ?
C35 C42 C43 C41 -177.0(3) . . . . ?
C35 C42 C43 C44 2.5(5) . . . . ?
C36 C35 C42 N6 -1.7(5) . . . . ?
C36 C35 C42 C43 178.3(3) . . . . ?
C36 C37 C38 N6 50.4(5) . . . . ?
C38 N6 C39 C40 158.8(3) . . . . ?
C38 N6 C42 C35 -8.7(5) . . . . ?
C38 N6 C42 C43 171.3(3) . . . . ?
C39 N6 C38 C37 157.4(4) . . . . ?
C39 N6 C42 C35 177.3(3) . . . . ?
C39 N6 C42 C43 -2.7(5) . . . . ?
C39 C40 C41 C43 -52.2(4) . . . . ?
C40 C41 C43 C42 25.2(4) . . . . ?
C40 C41 C43 C44 -154.3(3) . . . . ?
C41 C43 C44 O2 -3.1(4) . . . . ?
C41 C43 C44 C33 177.0(3) . . . . ?
C42 N6 C38 C37 -17.0(6) . . . . ?
C42 N6 C39 C40 -26.7(5) . . . . ?
C42 C35 C36 C37 35.1(5) . . . . ?
C42 C43 C44 O2 177.3(3) . . . . ?
C42 C43 C44 C33 -2.6(4) . . . . ?
C44 C33 C34 C35 -0.8(5) . . . . ?
Co2 O3 C66 C55 1.7(4) . . . . ?
Co2 O3 C66 C65 -177.8(2) . . . . ?
Co2 O4 C88 C77 -10.9(4) . . . . ?
Co2 O4 C88 C87 169.4(2) . . . . ?
Co2 N7 C45 C46 179.6(2) . . . . ?
Co2 N7 C53 C48 178.5(3) . . . . ?
Co2 N7 C53 C52 -2.4(4) . . . . ?
Co2 N8 C52 C51 -173.1(4) . . . . ?
Co2 N8 C52 C53 6.2(4) . . . . ?
Co2 N8 C54 C55 7.5(5) . . . . ?
Co2 N10 C67 C68 176.9(2) . . . . ?
Co2 N10 C75 C70 -179.4(2) . . . . ?
Co2 N10 C75 C74 0.1(4) . . . . ?
Co2 N11 C74 C73 -173.9(3) . . . . ?
Co2 N11 C74 C75 6.9(3) . . . . ?
Co2 N11 C76 C77 1.0(5) . . . . ?
O3 Co2 O4 C88 -78.1(3) . . . . ?
O3 Co2 N11 C74 -93.1(2) . . . . ?
O3 Co2 N11 C76 84.8(3) . . . . ?
O4 Co2 O3 C66 -83.3(3) . . . . ?
O4 Co2 N11 C74 177.4(2) . . . . ?
O4 Co2 N11 C76 -4.8(3) . . . . ?
N7 Co2 O4 C88 101.0(3) . . . . ?
N7 Co2 N11 C74 88.5(2) . . . . ?
N7 Co2 N11 C76 -93.6(3) . . . . ?
N7 C45 C46 C47 0.9(5) . . . . ?
N8 Co2 O3 C66 3.5(3) . . . . ?
N8 Co2 O4 C88 -174.5(3) . . . . ?
N8 C52 C53 N7 -2.4(5) . . . . ?
N8 C52 C53 C48 176.7(3) . . . . ?
N8 C54 C55 C56 176.7(3) . . . . ?
N8 C54 C55 C66 -0.5(5) . . . . ?
N9 C61 C62 C63 59.9(4) . . . . ?
N9 C64 C65 C63 4.6(5) . . . . ?
N9 C64 C65 C66 -176.1(3) . . . . ?
N10 Co2 O3 C66 96.0(3) . . . . ?
N10 Co2 N11 C74 -5.5(2) . . . . ?
N10 Co2 N11 C76 172.4(3) . . . . ?
N10 C67 C68 C69 1.0(5) . . . . ?
N11 Co2 O3 C66 -179.4(3) . . . . ?
N11 Co2 O4 C88 9.6(3) . . . . ?
N11 C74 C75 N10 -4.5(4) . . . . ?
N11 C74 C75 C70 175.0(3) . . . . ?
N11 C76 C77 C78 -178.3(3) . . . . ?
N11 C76 C77 C88 0.2(5) . . . . ?
N12 C83 C84 C85 53.3(4) . . . . ?
N12 C86 C87 C85 1.8(5) . . . . ?
N12 C86 C87 C88 -180.0(3) . . . . ?
C45 N7 C53 C48 -2.8(5) . . . . ?
C45 N7 C53 C52 176.3(3) . . . . ?
C45 C46 C47 C48 -1.2(5) . . . . ?
C46 C47 C48 C49 -179.9(4) . . . . ?
C46 C47 C48 C53 -0.5(5) . . . . ?
C47 C48 C49 C50 179.2(4) . . . . ?
C47 C48 C53 N7 2.5(5) . . . . ?
C47 C48 C53 C52 -176.5(3) . . . . ?
C48 C49 C50 C51 -1.3(8) . . . . ?
C49 C48 C53 N7 -178.0(3) . . . . ?
C49 C48 C53 C52 2.9(5) . . . . ?
C49 C50 C51 C52 0.3(9) . . . . ?
C50 C51 C52 N8 -178.5(4) . . . . ?
C50 C51 C52 C53 2.3(7) . . . . ?
C51 C52 C53 N7 176.9(4) . . . . ?
C51 C52 C53 C48 -3.9(6) . . . . ?
C52 N8 C54 C55 -176.4(3) . . . . ?
C53 N7 C45 C46 1.1(5) . . . . ?
C53 C48 C49 C50 -0.2(7) . . . . ?
C54 N8 C52 C51 10.4(6) . . . . ?
C54 N8 C52 C53 -170.3(3) . . . . ?
C54 C55 C56 C57 -174.3(3) . . . . ?
C54 C55 C66 O3 -4.6(5) . . . . ?
C54 C55 C66 C65 174.9(3) . . . . ?
C55 C56 C57 C58 176.9(3) . . . . ?
C55 C56 C57 C64 -0.4(5) . . . . ?
C56 C55 C66 O3 178.2(3) . . . . ?
C56 C55 C66 C65 -2.3(5) . . . . ?
C56 C57 C58 C59 163.8(3) . . . . ?
C56 C57 C64 N9 176.8(3) . . . . ?
C56 C57 C64 C65 -3.1(5) . . . . ?
C57 C58 C59 C60 47.4(5) . . . . ?
C57 C64 C65 C63 -175.6(3) . . . . ?
C57 C64 C65 C66 3.8(5) . . . . ?
C58 C57 C64 N9 -0.5(5) . . . . ?
C58 C57 C64 C65 179.6(3) . . . . ?
C58 C59 C60 N9 -58.8(4) . . . . ?
C60 N9 C61 C62 157.4(3) . . . . ?
C60 N9 C64 C57 -10.9(5) . . . . ?
C60 N9 C64 C65 169.0(3) . . . . ?
C61 N9 C60 C59 -161.5(3) . . . . ?
C61 N9 C64 C57 -167.4(3) . . . . ?
C61 N9 C64 C65 12.5(5) . . . . ?
C61 C62 C63 C65 -43.3(4) . . . . ?
C62 C63 C65 C64 12.5(4) . . . . ?
C62 C63 C65 C66 -166.9(3) . . . . ?
C63 C65 C66 O3 -2.0(4) . . . . ?
C63 C65 C66 C55 178.4(3) . . . . ?
C64 N9 C60 C59 41.3(5) . . . . ?
C64 N9 C61 C62 -45.2(4) . . . . ?
C64 C57 C58 C59 -19.0(5) . . . . ?
C64 C65 C66 O3 178.6(3) . . . . ?
C64 C65 C66 C55 -1.0(5) . . . . ?
C66 C55 C56 C57 3.1(5) . . . . ?
C67 N10 C75 C70 -3.2(5) . . . . ?
C67 N10 C75 C74 176.3(3) . . . . ?
C67 C68 C69 C70 -1.5(5) . . . . ?
C68 C69 C70 C71 -179.4(3) . . . . ?
C68 C69 C70 C75 -0.2(5) . . . . ?
C69 C70 C71 C72 -180.0(4) . . . . ?
C69 C70 C75 N10 2.6(5) . . . . ?
C69 C70 C75 C74 -176.9(3) . . . . ?
C70 C71 C72 C73 -2.2(6) . . . . ?
C71 C70 C75 N10 -178.2(3) . . . . ?
C71 C70 C75 C74 2.3(5) . . . . ?
C71 C72 C73 C74 0.1(6) . . . . ?
C72 C73 C74 N11 -176.1(3) . . . . ?
C72 C73 C74 C75 3.0(5) . . . . ?
C73 C74 C75 N10 176.2(3) . . . . ?
C73 C74 C75 C70 -4.3(5) . . . . ?
C74 N11 C76 C77 178.7(3) . . . . ?
C75 N10 C67 C68 1.3(5) . . . . ?
C75 C70 C71 C72 0.9(5) . . . . ?
C76 N11 C74 C73 8.2(5) . . . . ?
C76 N11 C74 C75 -171.0(3) . . . . ?
C76 C77 C78 C79 175.5(3) . . . . ?
C76 C77 C88 O4 5.1(5) . . . . ?
C76 C77 C88 C87 -175.3(3) . . . . ?
C77 C78 C79 C80 -179.8(3) . . . . ?
C77 C78 C79 C86 1.1(5) . . . . ?
C78 C77 C88 O4 -176.4(3) . . . . ?
C78 C77 C88 C87 3.2(4) . . . . ?
C78 C79 C80 C81 -152.3(3) . . . . ?
C78 C79 C86 N12 -179.8(3) . . . . ?
C78 C79 C86 C87 0.7(5) . . . . ?
C79 C80 C81 C82 -53.9(4) . . . . ?
C79 C86 C87 C85 -178.8(3) . . . . ?
C79 C86 C87 C88 -0.5(5) . . . . ?
C80 C79 C86 N12 1.1(5) . . . . ?
C80 C79 C86 C87 -178.3(3) . . . . ?
C80 C81 C82 N12 56.8(4) . . . . ?
C82 N12 C83 C84 151.7(3) . . . . ?
C82 N12 C86 C79 0.4(5) . . . . ?
C82 N12 C86 C87 179.8(3) . . . . ?
C83 N12 C82 C81 149.7(3) . . . . ?
C83 N12 C86 C79 -179.5(3) . . . . ?
C83 N12 C86 C87 0.0(5) . . . . ?
C83 C84 C85 C87 -50.1(4) . . . . ?
C84 C85 C87 C86 24.5(5) . . . . ?
C84 C85 C87 C88 -153.8(3) . . . . ?
C85 C87 C88 O4 -3.5(4) . . . . ?
C85 C87 C88 C77 176.8(3) . . . . ?
C86 N12 C82 C81 -30.1(5) . . . . ?
C86 N12 C83 C84 -28.4(5) . . . . ?
C86 C79 C80 C81 26.7(4) . . . . ?
C86 C87 C88 O4 178.2(3) . . . . ?
C86 C87 C88 C77 -1.5(5) . . . . ?
C88 C77 C78 C79 -3.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
