# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 1484728'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_audit_creation_date             2016-07-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H21 Co N5 O6'
_chemical_formula_sum            'C32 H21 Co N5 O6'
_chemical_formula_weight         630.47
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 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                   8.6354(3)
_cell_length_b                   21.9273(7)
_cell_length_c                   18.4048(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.339(3)
_cell_angle_gamma                90
_cell_volume                     3308.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1845
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.358
_cell_measurement_theta_min      2.653
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.5195
_exptl_absorpt_correction_T_min  0.4650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.1217
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18838
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         2.650
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3330
_reflns_number_total             7577
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0814P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1823
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C5(H5), C8(H8), C10(H10), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C25(H25), C26(H26), C27(H27),
  C29(H29), C32(H32), C30(H30), C31(H31)
2.b Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 -0.26757(7) -0.29091(3) 0.27765(3) 0.0448(2) Uani 1 1 d . . . . .
O1 O -1.3591(4) -0.04973(17) 0.0539(2) 0.0820(11) Uani 1 1 d . . . . .
O2 O -1.3769(5) -0.0070(2) -0.0577(2) 0.0892(12) Uani 1 1 d . . . . .
H2 H -1.4535 0.0107 -0.0496 0.107 Uiso 1 1 calc GR . . . .
O3 O -0.4261(3) -0.24788(14) 0.19355(16) 0.0564(8) Uani 1 1 d . . . . .
O4 O -0.2258(4) -0.25887(17) 0.14468(18) 0.0716(10) Uani 1 1 d . . . . .
O5 O -0.5576(4) -0.15508(17) -0.19358(18) 0.0752(10) Uani 1 1 d . . . . .
O6 O -0.3348(4) -0.20658(14) -0.13047(16) 0.0569(8) Uani 1 1 d . . . . .
N4 N -0.9406(5) -0.0867(2) -0.0565(2) 0.0702(12) Uani 1 1 d . . . . .
N2 N -0.0555(4) -0.24645(16) 0.3257(2) 0.0546(10) Uani 1 1 d . . . . .
N3 N 0.1746(5) -0.19522(17) 0.3454(2) 0.0598(11) Uani 1 1 d . . . . .
N5 N -0.2159(4) -0.37582(17) 0.2521(2) 0.0537(10) Uani 1 1 d . . . . .
C1 C -1.3082(6) -0.0411(2) -0.0020(3) 0.0640(14) Uani 1 1 d . . . . .
C2 C -1.0843(6) -0.0598(2) -0.0571(3) 0.0648(14) Uani 1 1 d . . . . .
H2A H -1.1337 -0.0323 -0.0960 0.078 Uiso 1 1 calc R . . . .
C3 C -1.1573(5) -0.0718(2) -0.0030(3) 0.0549(12) Uani 1 1 d . . . . .
C4 C -1.0848(6) -0.1144(3) 0.0519(3) 0.0742(15) Uani 1 1 d . . . . .
H4 H -1.1321 -0.1241 0.0893 0.089 Uiso 1 1 calc R . . . .
C5 C -0.9442(5) -0.1426(2) 0.0519(3) 0.0650(14) Uani 1 1 d . . . . .
H5 H -0.8975 -0.1722 0.0883 0.078 Uiso 1 1 calc R . . . .
C6 C -0.8730(5) -0.1273(2) -0.0009(3) 0.0514(11) Uani 1 1 d . . . . .
C7 C -0.7164(5) -0.15574(19) -0.0001(2) 0.0432(10) Uani 1 1 d . . . . .
C8 C -0.6648(5) -0.15431(19) -0.0646(2) 0.0446(10) Uani 1 1 d . . . . .
H8 H -0.7287 -0.1348 -0.1087 0.054 Uiso 1 1 calc R . . . .
C9 C -0.5189(5) -0.18175(18) -0.0637(2) 0.0423(10) Uani 1 1 d . . . . .
C10 C -0.4220(5) -0.20965(19) 0.0028(2) 0.0432(10) Uani 1 1 d . . . . .
H10 H -0.3236 -0.2275 0.0037 0.052 Uiso 1 1 calc R . . . .
C11 C -0.3647(6) -0.2411(2) 0.1392(3) 0.0533(12) Uani 1 1 d . . . . .
C12 C -0.4701(5) -0.21118(19) 0.0671(2) 0.0435(10) Uani 1 1 d . . . . .
C13 C -0.6169(5) -0.18498(19) 0.0654(2) 0.0444(10) Uani 1 1 d . . . . .
H13 H -0.6501 -0.1869 0.1088 0.053 Uiso 1 1 calc R . . . .
C14 C -0.4687(6) -0.1802(2) -0.1354(3) 0.0496(11) Uani 1 1 d . . . . .
C15 C 0.0040(6) -0.2296(2) 0.4019(3) 0.0584(13) Uani 1 1 d . . . . .
H15 H -0.0450 -0.2384 0.4390 0.070 Uiso 1 1 calc R . . . .
C16 C 0.1437(6) -0.1983(2) 0.4138(3) 0.0682(14) Uani 1 1 d . . . . .
H16 H 0.2076 -0.1817 0.4601 0.082 Uiso 1 1 calc R . . . .
C17 C 0.0524(6) -0.2249(2) 0.2946(3) 0.0587(13) Uani 1 1 d . . . . .
H17 H 0.0441 -0.2298 0.2434 0.070 Uiso 1 1 calc R . . . .
C18 C 0.4500(8) -0.1584(3) 0.3838(4) 0.106(2) Uani 1 1 d . . . . .
H18 H 0.4643 -0.1739 0.4325 0.128 Uiso 1 1 calc R . . . .
C19 C 0.3092(6) -0.1654(2) 0.3291(3) 0.0589(13) Uani 1 1 d . . . . .
C20 C 0.2906(8) -0.1417(3) 0.2591(4) 0.105(2) Uani 1 1 d . . . . .
H20 H 0.1921 -0.1463 0.2201 0.127 Uiso 1 1 calc R . . . .
C21 C 0.4198(8) -0.1102(3) 0.2452(4) 0.110(2) Uani 1 1 d . . . . .
H21 H 0.4073 -0.0951 0.1965 0.132 Uiso 1 1 calc R . . . .
C22 C 0.5623(6) -0.1016(2) 0.3016(4) 0.0689(14) Uani 1 1 d . . . . .
C23 C 0.5775(7) -0.1277(3) 0.3679(4) 0.103(2) Uani 1 1 d . . . . .
H23 H 0.6780 -0.1255 0.4060 0.124 Uiso 1 1 calc R . . . .
C24 C 0.6978(6) -0.0655(2) 0.2883(3) 0.0705(15) Uani 1 1 d . . . . .
C25 C 0.6697(7) -0.0159(3) 0.2432(3) 0.0923(19) Uani 1 1 d . . . . .
H25 H 0.5624 -0.0052 0.2169 0.111 Uiso 1 1 calc R . . . .
C26 C 0.8550(8) -0.0792(3) 0.3227(5) 0.147(4) Uani 1 1 d . . . . .
H26 H 0.8803 -0.1140 0.3531 0.176 Uiso 1 1 calc R . . . .
C27 C 0.9818(8) -0.0435(3) 0.3150(6) 0.160(4) Uani 1 1 d . . . . .
H27 H 1.0893 -0.0549 0.3396 0.192 Uiso 1 1 calc R . . . .
C28 C 0.9512(7) 0.0067(2) 0.2729(3) 0.0718(15) Uani 1 1 d . . . . .
C29 C 0.7956(7) 0.0203(3) 0.2346(3) 0.096(2) Uani 1 1 d . . . . .
H29 H 0.7715 0.0539 0.2021 0.115 Uiso 1 1 calc R . . . .
C32 C -0.3148(7) -0.4240(3) 0.2404(4) 0.098(2) Uani 1 1 d . . . . .
H32 H -0.4222 -0.4234 0.2408 0.117 Uiso 1 1 calc R . . . .
N1 N 1.0816(5) 0.04442(19) 0.2666(3) 0.0709(12) Uani 1 1 d . . . . .
C30 C 1.0757(6) 0.1034(2) 0.2512(2) 0.0546(12) Uani 1 1 d . . . . .
H30 H 0.9831 0.1274 0.2436 0.066 Uiso 1 1 calc R . . . .
C31 C 1.2357(7) 0.0267(3) 0.2719(4) 0.119(3) Uani 1 1 d . . . . .
H31 H 1.2782 -0.0124 0.2821 0.142 Uiso 1 1 calc R . . . .


_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 O3 1.956(3) . ?
Co1 O6 1.954(3) 4_556 ?
Co1 N2 2.017(4) . ?
Co1 N5 2.005(4) . ?
O1 C1 1.254(6) . ?
O2 H2 0.8200 . ?
O2 C1 1.257(6) . ?
O3 C11 1.279(5) . ?
O4 C11 1.235(5) . ?
O5 C14 1.234(5) . ?
O6 Co1 1.954(3) 4 ?
O6 C14 1.270(5) . ?
N4 C2 1.371(5) . ?
N4 C6 1.344(6) . ?
N2 C15 1.384(5) . ?
N2 C17 1.325(5) . ?
N3 C16 1.369(6) . ?
N3 C17 1.338(5) . ?
N3 C19 1.445(6) . ?
N5 C32 1.332(6) . ?
N5 C30 1.312(5) 2_645 ?
C1 C3 1.472(6) . ?
C2 H2A 0.9300 . ?
C2 C3 1.361(6) . ?
C3 C4 1.374(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.346(6) . ?
C6 C7 1.484(5) . ?
C7 C8 1.392(5) . ?
C7 C13 1.396(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(5) . ?
C9 C10 1.389(5) . ?
C9 C14 1.513(5) . ?
C10 H10 0.9300 . ?
C10 C12 1.373(5) . ?
C11 C12 1.504(6) . ?
C12 C13 1.383(5) . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.345(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.320(7) . ?
C18 C23 1.398(7) . ?
C19 C20 1.352(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.402(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.350(7) . ?
C22 C23 1.315(7) . ?
C22 C24 1.496(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.344(7) . ?
C24 C26 1.339(7) . ?
C25 H25 0.9300 . ?
C25 C29 1.394(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.323(7) . ?
C28 C29 1.340(7) . ?
C28 N1 1.430(6) . ?
C29 H29 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.336(7) 2_645 ?
N1 C30 1.322(5) . ?
N1 C31 1.360(6) . ?
C30 N5 1.312(5) 2_655 ?
C30 H30 0.9300 . ?
C31 C32 1.335(7) 2_655 ?
C31 H31 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 N2 115.26(14) . . ?
O3 Co1 N5 114.47(14) . . ?
O6 Co1 O3 111.97(12) 4_556 . ?
O6 Co1 N2 96.31(14) 4_556 . ?
O6 Co1 N5 109.00(14) 4_556 . ?
N5 Co1 N2 108.27(15) . . ?
C1 O2 H2 109.5 . . ?
C11 O3 Co1 108.4(3) . . ?
C14 O6 Co1 117.5(3) . 4 ?
C6 N4 C2 117.9(4) . . ?
C15 N2 Co1 124.8(3) . . ?
C17 N2 Co1 130.4(3) . . ?
C17 N2 C15 104.8(4) . . ?
C16 N3 C19 128.0(4) . . ?
C17 N3 C16 106.2(4) . . ?
C17 N3 C19 125.8(4) . . ?
C32 N5 Co1 126.5(3) . . ?
C30 N5 Co1 127.5(3) 2_645 . ?
C30 N5 C32 105.8(4) 2_645 . ?
O1 C1 O2 124.2(5) . . ?
O1 C1 C3 118.8(5) . . ?
O2 C1 C3 117.0(5) . . ?
N4 C2 H2A 118.8 . . ?
C3 C2 N4 122.4(5) . . ?
C3 C2 H2A 118.8 . . ?
C2 C3 C1 122.4(5) . . ?
C2 C3 C4 117.4(4) . . ?
C4 C3 C1 120.1(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
N4 C6 C5 121.8(4) . . ?
N4 C6 C7 117.5(4) . . ?
C5 C6 C7 120.7(4) . . ?
C8 C7 C6 121.1(4) . . ?
C8 C7 C13 118.1(4) . . ?
C13 C7 C6 120.8(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C14 119.2(4) . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 C14 121.3(4) . . ?
C9 C10 H10 119.7 . . ?
C12 C10 C9 120.6(4) . . ?
C12 C10 H10 119.7 . . ?
O3 C11 C12 117.1(4) . . ?
O4 C11 O3 122.0(4) . . ?
O4 C11 C12 120.8(4) . . ?
C10 C12 C11 120.6(4) . . ?
C10 C12 C13 119.6(4) . . ?
C13 C12 C11 119.8(4) . . ?
C7 C13 H13 119.3 . . ?
C12 C13 C7 121.4(4) . . ?
C12 C13 H13 119.3 . . ?
O5 C14 O6 124.7(4) . . ?
O5 C14 C9 119.7(4) . . ?
O6 C14 C9 115.6(4) . . ?
N2 C15 H15 125.4 . . ?
C16 C15 N2 109.2(4) . . ?
C16 C15 H15 125.4 . . ?
N3 C16 H16 126.3 . . ?
C15 C16 N3 107.4(4) . . ?
C15 C16 H16 126.3 . . ?
N2 C17 N3 112.3(4) . . ?
N2 C17 H17 123.9 . . ?
N3 C17 H17 123.9 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C23 119.5(6) . . ?
C23 C18 H18 120.2 . . ?
C18 C19 N3 120.1(5) . . ?
C18 C19 C20 119.2(5) . . ?
C20 C19 N3 120.6(5) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(6) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(6) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C24 121.2(6) . . ?
C23 C22 C21 117.0(5) . . ?
C23 C22 C24 121.8(6) . . ?
C18 C23 H23 118.4 . . ?
C22 C23 C18 123.3(6) . . ?
C22 C23 H23 118.4 . . ?
C25 C24 C22 122.1(5) . . ?
C26 C24 C22 122.1(5) . . ?
C26 C24 C25 115.7(5) . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C29 122.3(6) . . ?
C29 C25 H25 118.8 . . ?
C24 C26 H26 118.7 . . ?
C24 C26 C27 122.6(6) . . ?
C27 C26 H26 118.7 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(6) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 118.3(5) . . ?
C27 C28 N1 120.7(5) . . ?
C29 C28 N1 121.0(5) . . ?
C25 C29 H29 119.9 . . ?
C28 C29 C25 120.2(6) . . ?
C28 C29 H29 119.9 . . ?
N5 C32 H32 125.3 . . ?
N5 C32 C31 109.4(5) . 2_645 ?
C31 C32 H32 125.3 2_645 . ?
C30 N1 C28 127.2(4) . . ?
C30 N1 C31 105.3(4) . . ?
C31 N1 C28 127.4(4) . . ?
N5 C30 N1 112.1(4) 2_655 . ?
N5 C30 H30 124.0 2_655 . ?
N1 C30 H30 124.0 . . ?
C32 C31 N1 107.4(5) 2_655 . ?
C32 C31 H31 126.3 2_655 . ?
N1 C31 H31 126.3 . . ?

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 O3 C11 O4 -1.7(6) . . . . ?
Co1 O3 C11 C12 177.5(3) . . . . ?
Co1 O6 C14 O5 -1.5(6) 4 . . . ?
Co1 O6 C14 C9 177.6(3) 4 . . . ?
Co1 N2 C15 C16 -177.1(3) . . . . ?
Co1 N2 C17 N3 176.8(3) . . . . ?
Co1 N5 C32 C31 -177.2(5) . . . 2_645 ?
O1 C1 C3 C2 -172.6(5) . . . . ?
O1 C1 C3 C4 7.4(7) . . . . ?
O2 C1 C3 C2 6.5(7) . . . . ?
O2 C1 C3 C4 -173.5(5) . . . . ?
O3 C11 C12 C10 -171.2(4) . . . . ?
O3 C11 C12 C13 8.7(6) . . . . ?
O4 C11 C12 C10 8.0(7) . . . . ?
O4 C11 C12 C13 -172.1(4) . . . . ?
N4 C2 C3 C1 177.6(4) . . . . ?
N4 C2 C3 C4 -2.5(7) . . . . ?
N4 C6 C7 C8 -17.7(6) . . . . ?
N4 C6 C7 C13 162.6(4) . . . . ?
N2 C15 C16 N3 -0.2(6) . . . . ?
N3 C19 C20 C21 176.8(5) . . . . ?
C1 C3 C4 C5 -179.3(5) . . . . ?
C2 N4 C6 C5 1.4(7) . . . . ?
C2 N4 C6 C7 -179.3(4) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C3 C4 C5 C6 1.9(8) . . . . ?
C4 C5 C6 N4 -3.1(8) . . . . ?
C4 C5 C6 C7 177.7(5) . . . . ?
C5 C6 C7 C8 161.6(4) . . . . ?
C5 C6 C7 C13 -18.1(7) . . . . ?
C6 N4 C2 C3 1.4(7) . . . . ?
C6 C7 C8 C9 -179.1(4) . . . . ?
C6 C7 C13 C12 -179.4(4) . . . . ?
C7 C8 C9 C10 -1.5(6) . . . . ?
C7 C8 C9 C14 178.9(4) . . . . ?
C8 C7 C13 C12 0.9(6) . . . . ?
C8 C9 C10 C12 1.0(6) . . . . ?
C8 C9 C14 O5 -0.4(6) . . . . ?
C8 C9 C14 O6 -179.5(4) . . . . ?
C9 C10 C12 C11 -179.7(4) . . . . ?
C9 C10 C12 C13 0.4(6) . . . . ?
C10 C9 C14 O5 180.0(4) . . . . ?
C10 C9 C14 O6 0.9(6) . . . . ?
C10 C12 C13 C7 -1.3(6) . . . . ?
C11 C12 C13 C7 178.8(4) . . . . ?
C13 C7 C8 C9 0.6(6) . . . . ?
C14 C9 C10 C12 -179.3(4) . . . . ?
C15 N2 C17 N3 -0.5(5) . . . . ?
C16 N3 C17 N2 0.4(5) . . . . ?
C16 N3 C19 C18 27.5(8) . . . . ?
C16 N3 C19 C20 -149.4(6) . . . . ?
C17 N2 C15 C16 0.5(5) . . . . ?
C17 N3 C16 C15 -0.1(6) . . . . ?
C17 N3 C19 C18 -153.8(5) . . . . ?
C17 N3 C19 C20 29.3(7) . . . . ?
C18 C19 C20 C21 -0.1(10) . . . . ?
C19 N3 C16 C15 178.8(4) . . . . ?
C19 N3 C17 N2 -178.6(4) . . . . ?
C19 C18 C23 C22 4.1(11) . . . . ?
C19 C20 C21 C22 -1.8(10) . . . . ?
C20 C21 C22 C23 4.6(10) . . . . ?
C20 C21 C22 C24 -177.0(6) . . . . ?
C21 C22 C23 C18 -5.8(10) . . . . ?
C21 C22 C24 C25 36.7(8) . . . . ?
C21 C22 C24 C26 -145.9(7) . . . . ?
C22 C24 C25 C29 175.7(6) . . . . ?
C22 C24 C26 C27 -175.4(8) . . . . ?
C23 C18 C19 N3 -177.9(5) . . . . ?
C23 C18 C19 C20 -1.0(10) . . . . ?
C23 C22 C24 C25 -145.0(7) . . . . ?
C23 C22 C24 C26 32.4(9) . . . . ?
C24 C22 C23 C18 175.8(6) . . . . ?
C24 C25 C29 C28 -1.2(10) . . . . ?
C24 C26 C27 C28 0.5(15) . . . . ?
C25 C24 C26 C27 2.2(12) . . . . ?
C26 C24 C25 C29 -1.9(10) . . . . ?
C26 C27 C28 C29 -3.7(13) . . . . ?
C26 C27 C28 N1 178.2(7) . . . . ?
C27 C28 C29 C25 4.0(10) . . . . ?
C27 C28 N1 C30 -154.4(7) . . . . ?
C27 C28 N1 C31 28.8(10) . . . . ?
C28 N1 C30 N5 -178.6(5) . . . 2_655 ?
C28 N1 C31 C32 177.5(6) . . . 2_655 ?
C29 C28 N1 C30 27.6(9) . . . . ?
C29 C28 N1 C31 -149.2(7) . . . . ?
N1 C28 C29 C25 -177.9(5) . . . . ?
C30 N5 C32 C31 -1.7(7) 2_645 . . 2_645 ?
C30 N1 C31 C32 0.2(7) . . . 2_655 ?
C31 N1 C30 N5 -1.3(6) . . . 2_655 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1484729'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_audit_creation_date             2016-07-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C256 H168 Cd12 N40 O52)'
_chemical_formula_sum            'C64 H42 Cd3 N10 O13'
_chemical_formula_weight         1496.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   31.98(3)
_cell_length_b                   7.904(7)
_cell_length_c                   26.80(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6774(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7363
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.3015
_cell_measurement_theta_min      2.5745
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.5195
_exptl_absorpt_correction_T_min  0.4650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4844
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.548
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4578
_reflns_number_total             4844
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.610
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         4844
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+42.1969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.0999
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.65(6) 0.35(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 H20-H29
 2.2 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5)
6.a Rotating group:
 O1W(H1WA,H1WB)
6.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C8(H8), C22(H22), N2(H2), C24(H24), C2(H2A), C29(H29), C30(H30),
 C5(H5), C6(H6), C9(H9), C12(H12), C15(H15), C11(H11), C14(H14), C17(H17),
 N4(H4), C1(H1), C28(H28), N5(H5A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.10837(2) 0.63406(7) 0.43443(3) 0.03009(17) Uani 1 1 d . . . . .
Cd2 Cd 0.0000 0.5000 0.47714(4) 0.0343(2) Uani 1 2 d S T P . .
C3 C 0.1750(3) 0.9898(10) 0.5307(3) 0.0237(19) Uani 1 1 d . . . . .
C20 C 0.0810(3) 0.2386(12) 0.5844(3) 0.033(2) Uani 1 1 d . . . . .
H20 H 0.0927 0.3356 0.5983 0.039 Uiso 1 1 calc DR . . . .
C25 C 0.0904(3) 0.3839(11) 0.5049(4) 0.036(2) Uani 1 1 d . . . . .
C8 C 0.2417(4) 1.1643(17) 0.6320(5) 0.061(4) Uani 1 1 d . . . . .
H8 H 0.2664 1.2250 0.6353 0.074 Uiso 1 1 calc R . . . .
C21 C 0.0780(3) 0.2292(11) 0.5365(3) 0.029(2) Uani 1 1 d . . . . .
C22 C 0.0645(3) 0.0847(10) 0.5136(3) 0.0239(19) Uani 1 1 d . . . . .
H22 H 0.0630 0.0797 0.4790 0.029 Uiso 1 1 calc R . . . .
C23 C 0.0529(3) -0.0536(10) 0.5417(3) 0.0245(19) Uani 1 1 d . . . . .
N2 N 0.1739(3) 1.0883(15) 0.4882(5) 0.076(4) Uani 1 1 d . . . . .
H2 H 0.1834 1.1898 0.4859 0.092 Uiso 1 1 calc R . . . .
O4 O 0.0699(2) 0.4084(8) 0.4647(2) 0.0346(16) Uani 1 1 d . . . . .
C4 C 0.1904(3) 1.0343(12) 0.5785(4) 0.039(2) Uani 1 1 d . . . . .
O3 O 0.1197(3) 0.4772(9) 0.5185(3) 0.048(2) Uani 1 1 d . . . . .
C24 C 0.0539(3) -0.0396(10) 0.5936(4) 0.032(2) Uani 1 1 d . . . . .
H24 H 0.0454 -0.1318 0.6126 0.038 Uiso 1 1 calc R . . . .
C19 C 0.0670(3) 0.1041(11) 0.6180(4) 0.032(2) Uani 1 1 d . . . . .
C27 C 0.0699(3) 0.1184(13) 0.6744(4) 0.038(2) Uani 1 1 d . . . . .
C2 C 0.1567(3) 0.8452(11) 0.5171(4) 0.034(2) Uani 1 1 d . . . . .
H2A H 0.1529 0.7543 0.5386 0.041 Uiso 1 1 calc R . . . .
C26 C 0.0377(3) -0.2135(11) 0.5165(4) 0.030(2) Uani 1 1 d . . . . .
O2 O 0.0791(3) 0.5706(13) 0.3604(3) 0.064(2) Uani 1 1 d . . . . .
O1 O 0.1127(4) 0.8031(12) 0.3458(3) 0.079(3) Uani 1 1 d . . . . .
C32 C 0.0920(4) 0.6789(17) 0.3319(4) 0.052(3) Uani 1 1 d . . . . .
O5 O 0.0426(2) -0.2262(8) 0.4685(3) 0.0388(16) Uani 1 1 d . . . . .
O6 O 0.0212(2) -0.3285(7) 0.5417(3) 0.0404(17) Uani 1 1 d . . . . .
C31 C 0.0824(3) 0.6631(13) 0.2758(4) 0.039(2) Uani 1 1 d . . . . .
C29 C 0.0860(4) 0.2650(13) 0.6954(4) 0.053(3) Uani 1 1 d . U . . .
H29 H 0.0915 0.3566 0.6747 0.064 Uiso 1 1 calc DR . . . .
C30 C 0.0936(5) 0.2797(17) 0.7420(5) 0.078(5) Uani 1 1 d . . . . .
H30 H 0.1076 0.3759 0.7530 0.094 Uiso 1 1 calc R . . . .
C5 C 0.1685(3) 0.9820(13) 0.6205(4) 0.043(3) Uani 1 1 d . . . . .
H5 H 0.1441 0.9191 0.6171 0.052 Uiso 1 1 calc R . . . .
C6 C 0.1836(3) 1.0251(14) 0.6688(4) 0.048(3) Uani 1 1 d . . . . .
H6 H 0.1687 0.9922 0.6970 0.057 Uiso 1 1 calc R . . . .
C7 C 0.2208(4) 1.1175(16) 0.6738(5) 0.056(3) Uani 1 1 d . . . . .
C9 C 0.2272(4) 1.1241(17) 0.5837(5) 0.069(4) Uani 1 1 d . . . . .
H9 H 0.2423 1.1577 0.5557 0.083 Uiso 1 1 calc R . . . .
C10 C 0.2365(3) 1.1634(15) 0.7249(5) 0.048(3) Uani 1 1 d . . . . .
C13 C 0.2683(3) 1.2829(13) 0.8166(4) 0.043(3) Uani 1 1 d . . . . .
C12 C 0.2249(3) 1.2798(15) 0.8088(5) 0.054(3) Uani 1 1 d . . . . .
H12 H 0.2064 1.3190 0.8330 0.064 Uiso 1 1 calc R . . . .
C15 C 0.2799(4) 1.1672(17) 0.7349(5) 0.064(4) Uani 1 1 d . . . . .
H15 H 0.2985 1.1310 0.7104 0.077 Uiso 1 1 calc R . . . .
C11 C 0.2105(4) 1.2151(17) 0.7631(5) 0.063(4) Uani 1 1 d . . . . .
H11 H 0.1818 1.2066 0.7583 0.076 Uiso 1 1 calc R . . . .
C14 C 0.2956(4) 1.2239(17) 0.7804(5) 0.058(3) Uani 1 1 d . . . . .
H14 H 0.3242 1.2221 0.7865 0.069 Uiso 1 1 calc R . . . .
C16 C 0.2849(3) 1.3586(11) 0.8614(3) 0.028(2) Uani 1 1 d . . . . .
N3 N 0.3248(4) 1.4111(13) 0.8675(4) 0.064(3) Uani 1 1 d . . . . .
C17 C 0.2639(4) 1.4132(15) 0.9033(5) 0.051(3) Uani 1 1 d . . . . .
H17 H 0.2358 1.3968 0.9103 0.062 Uiso 1 1 calc R . . . .
N1 N 0.1443(2) 0.8438(9) 0.4690(3) 0.0347(18) Uani 1 1 d . . . . .
C18 C 0.3303(3) 1.4894(11) 0.9113(3) 0.029(2) Uani 1 1 d . . . . .
N4 N 0.2920(4) 1.4951(11) 0.9323(5) 0.078(4) Uani 1 1 d . . . . .
H4 H 0.2862 1.5438 0.9602 0.094 Uiso 1 1 calc R . . . .
C1 C 0.1557(3) 1.0011(13) 0.4510(4) 0.044(3) Uani 1 1 d . . . . .
H1 H 0.1514 1.0400 0.4187 0.053 Uiso 1 1 calc R . . . .
C28 C 0.0608(5) -0.0068(18) 0.7056(5) 0.085(5) Uani 1 1 d . . . . .
H28 H 0.0503 -0.1080 0.6931 0.102 Uiso 1 1 calc R . . . .
N5 N 0.0669(5) 0.512(2) 0.2571(5) 0.116(6) Uani 1 1 d . . . . .
H5A H 0.0611 0.4302 0.2770 0.139 Uiso 1 1 calc R . . . .
O1W O 0.0000 0.5000 0.3935(6) 0.106(6) Uani 1 2 d S T P . .
H1WA H -0.0260 0.4616 0.3677 0.160 Uiso 0.5 1 d GR . . . .
H1WB H 0.0260 0.5384 0.3677 0.160 Uiso 0.5 1 d 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
Cd1 O4 2.314(6) . ?
Cd1 O3 2.598(8) . ?
Cd1 O2 2.251(8) . ?
Cd1 O5 2.544(7) 1_565 ?
Cd1 N1 2.220(8) . ?
Cd1 C18 2.354(9) 8_534 ?
Cd2 O4 2.373(7) . ?
Cd2 O4 2.372(7) 2_565 ?
Cd2 O5 2.568(6) 2 ?
Cd2 O5 2.568(6) 1_565 ?
Cd2 O6 2.299(7) 2 ?
Cd2 O6 2.299(7) 1_565 ?
Cd2 O1W 2.243(17) . ?
C3 N2 1.379(16) . ?
C3 C4 1.418(14) . ?
C3 C2 1.334(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.291(13) . ?
C20 C19 1.464(13) . ?
C25 C21 1.539(12) . ?
C25 O4 1.276(13) . ?
C25 O3 1.246(12) . ?
C8 H8 0.9300 . ?
C8 C7 1.354(18) . ?
C8 C9 1.413(17) . ?
C21 C22 1.367(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(12) . ?
C23 C24 1.396(13) . ?
C23 C26 1.513(12) . ?
N2 H2 0.8600 . ?
N2 C1 1.344(15) . ?
C4 C5 1.390(16) . ?
C4 C9 1.381(14) . ?
C24 H24 0.9300 . ?
C24 C19 1.376(13) . ?
C19 C27 1.519(14) . ?
C27 C29 1.388(14) . ?
C27 C28 1.326(16) . ?
C2 H2A 0.9300 . ?
C2 N1 1.347(13) . ?
C26 O5 1.301(12) . ?
C26 O6 1.249(11) . ?
O2 C32 1.218(15) . ?
O1 C32 1.242(15) . ?
C32 C31 1.538(15) . ?
O5 Cd1 2.544(7) 1_545 ?
O5 Cd2 2.568(6) 1_545 ?
O6 Cd2 2.299(7) 1_545 ?
C31 C30 1.341(17) 5_554 ?
C31 N5 1.385(16) . ?
C29 H29 0.9300 . ?
C29 C30 1.277(16) . ?
C30 C31 1.341(17) 5_545 ?
C30 H30 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.422(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.404(15) . ?
C7 C10 1.504(16) . ?
C9 H9 0.9300 . ?
C10 C15 1.413(16) . ?
C10 C11 1.381(17) . ?
C13 C12 1.401(15) . ?
C13 C14 1.387(16) . ?
C13 C16 1.443(13) . ?
C12 H12 0.9300 . ?
C12 C11 1.405(16) . ?
C15 H15 0.9300 . ?
C15 C14 1.393(17) . ?
C11 H11 0.9300 . ?
C14 H14 0.9300 . ?
C16 N3 1.354(14) . ?
C16 C17 1.376(15) . ?
N3 C18 1.337(13) . ?
C17 H17 0.9300 . ?
C17 N4 1.352(15) . ?
N1 C1 1.381(12) . ?
C18 Cd1 2.354(9) 8 ?
C18 N4 1.349(14) . ?
N4 H4 0.8600 . ?
C1 H1 0.9300 . ?
C28 H28 0.9300 . ?
C28 N5 1.402(17) 5_545 ?
N5 C28 1.402(17) 5_554 ?
N5 H5A 0.8600 . ?
O1W H1WA 1.1220 . ?
O1W H1WB 1.1220 . ?

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
O4 Cd1 O3 53.3(2) . . ?
O4 Cd1 O5 76.7(2) . 1_565 ?
O4 Cd1 C18 99.3(3) . 8_534 ?
O2 Cd1 O4 85.2(3) . . ?
O2 Cd1 O3 135.8(3) . . ?
O2 Cd1 O5 94.0(3) . 1_565 ?
O2 Cd1 C18 90.3(3) . 8_534 ?
O5 Cd1 O3 90.6(2) 1_565 . ?
N1 Cd1 O4 134.8(3) . . ?
N1 Cd1 O3 85.5(3) . . ?
N1 Cd1 O2 138.6(3) . . ?
N1 Cd1 O5 87.4(3) . 1_565 ?
N1 Cd1 C18 92.4(3) . 8_534 ?
C18 Cd1 O3 83.2(3) 8_534 . ?
C18 Cd1 O5 173.8(3) 8_534 1_565 ?
O4 Cd2 O4 163.8(3) 2_565 . ?
O4 Cd2 O5 103.3(2) 2_565 1_565 ?
O4 Cd2 O5 75.2(2) 2_565 2 ?
O4 Cd2 O5 75.2(2) . 1_565 ?
O4 Cd2 O5 103.3(2) . 2 ?
O5 Cd2 O5 169.6(3) 2 1_565 ?
O6 Cd2 O4 101.7(2) 1_565 2_565 ?
O6 Cd2 O4 90.5(2) 2 2_565 ?
O6 Cd2 O4 101.7(2) 2 . ?
O6 Cd2 O4 90.5(2) 1_565 . ?
O6 Cd2 O5 54.2(2) 1_565 1_565 ?
O6 Cd2 O5 136.1(2) 1_565 2 ?
O6 Cd2 O5 54.2(2) 2 2 ?
O6 Cd2 O5 136.1(2) 2 1_565 ?
O6 Cd2 O6 82.4(3) 1_565 2 ?
O1W Cd2 O4 81.90(16) . 2_565 ?
O1W Cd2 O4 81.90(16) . . ?
O1W Cd2 O5 84.81(16) . 2 ?
O1W Cd2 O5 84.81(16) . 1_565 ?
O1W Cd2 O6 138.78(18) . 2 ?
O1W Cd2 O6 138.78(18) . 1_565 ?
N2 C3 C4 127.9(8) . . ?
C2 C3 N2 104.3(9) . . ?
C2 C3 C4 127.7(9) . . ?
C21 C20 H20 118.4 . . ?
C21 C20 C19 123.2(9) . . ?
C19 C20 H20 118.4 . . ?
O4 C25 C21 116.9(9) . . ?
O3 C25 C21 120.1(9) . . ?
O3 C25 O4 123.0(9) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.4(11) . . ?
C9 C8 H8 118.8 . . ?
C20 C21 C25 118.9(8) . . ?
C20 C21 C22 121.2(9) . . ?
C22 C21 C25 119.9(8) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(8) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 118.4(8) . . ?
C22 C23 C26 120.4(8) . . ?
C24 C23 C26 121.2(8) . . ?
C3 N2 H2 125.3 . . ?
C1 N2 C3 109.4(10) . . ?
C1 N2 H2 125.3 . . ?
Cd1 O4 Cd2 108.4(3) . . ?
C25 O4 Cd1 98.0(6) . . ?
C25 O4 Cd2 114.3(6) . . ?
C5 C4 C3 118.9(8) . . ?
C9 C4 C3 121.0(10) . . ?
C9 C4 C5 120.1(11) . . ?
C25 O3 Cd1 85.6(6) . . ?
C23 C24 H24 118.5 . . ?
C19 C24 C23 123.1(8) . . ?
C19 C24 H24 118.5 . . ?
C20 C19 C27 122.7(8) . . ?
C24 C19 C20 113.6(9) . . ?
C24 C19 C27 123.6(9) . . ?
C29 C27 C19 119.2(9) . . ?
C28 C27 C19 123.9(10) . . ?
C28 C27 C29 116.7(10) . . ?
C3 C2 H2A 123.3 . . ?
C3 C2 N1 113.4(9) . . ?
N1 C2 H2A 123.3 . . ?
O5 C26 C23 117.8(8) . . ?
O6 C26 C23 120.3(9) . . ?
O6 C26 O5 121.9(8) . . ?
C32 O2 Cd1 104.8(8) . . ?
O2 C32 O1 123.2(11) . . ?
O2 C32 C31 119.2(11) . . ?
O1 C32 C31 117.6(11) . . ?
Cd1 O5 Cd2 96.0(2) 1_545 1_545 ?
C26 O5 Cd1 119.2(5) . 1_545 ?
C26 O5 Cd2 84.9(5) . 1_545 ?
C26 O6 Cd2 98.5(6) . 1_545 ?
C30 C31 C32 123.4(11) 5_554 . ?
C30 C31 N5 116.3(11) 5_554 . ?
N5 C31 C32 119.7(10) . . ?
C27 C29 H29 118.5 . . ?
C30 C29 C27 122.9(11) . . ?
C30 C29 H29 118.6 . . ?
C31 C30 H30 118.4 5_545 . ?
C29 C30 C31 123.1(12) . 5_545 ?
C29 C30 H30 118.4 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(9) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(11) . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 118.8(11) . . ?
C8 C7 C10 121.5(10) . . ?
C6 C7 C10 119.7(11) . . ?
C8 C9 H9 120.5 . . ?
C4 C9 C8 119.1(12) . . ?
C4 C9 H9 120.5 . . ?
C15 C10 C7 120.4(11) . . ?
C11 C10 C7 123.1(11) . . ?
C11 C10 C15 116.4(11) . . ?
C12 C13 C16 119.7(10) . . ?
C14 C13 C12 120.9(11) . . ?
C14 C13 C16 119.3(10) . . ?
C13 C12 H12 121.3 . . ?
C13 C12 C11 117.4(11) . . ?
C11 C12 H12 121.3 . . ?
C10 C15 H15 119.1 . . ?
C14 C15 C10 121.8(13) . . ?
C14 C15 H15 119.1 . . ?
C10 C11 C12 123.9(11) . . ?
C10 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
C13 C14 C15 119.5(12) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N3 C16 C13 125.1(9) . . ?
N3 C16 C17 105.3(9) . . ?
C17 C16 C13 129.0(9) . . ?
C18 N3 C16 111.8(10) . . ?
C16 C17 H17 126.4 . . ?
N4 C17 C16 107.3(10) . . ?
N4 C17 H17 126.4 . . ?
C2 N1 Cd1 123.9(6) . . ?
C2 N1 C1 104.4(8) . . ?
C1 N1 Cd1 131.5(7) . . ?
N3 C18 Cd1 124.4(8) . 8 ?
N3 C18 N4 105.3(9) . . ?
N4 C18 Cd1 129.1(7) . 8 ?
C17 N4 H4 124.9 . . ?
C18 N4 C17 110.2(11) . . ?
C18 N4 H4 124.9 . . ?
N2 C1 N1 108.5(10) . . ?
N2 C1 H1 125.8 . . ?
N1 C1 H1 125.8 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 N5 120.6(12) . 5_545 ?
N5 C28 H28 119.7 5_545 . ?
C31 N5 C28 119.9(12) . 5_554 ?
C31 N5 H5A 120.0 . . ?
C28 N5 H5A 120.0 5_554 . ?
Cd2 O1W H1WA 128.0 . . ?
Cd2 O1W H1WB 128.0 . . ?
H1WA O1W H1WB 104.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O2 C32 O1 -7.1(15) . . . . ?
Cd1 O2 C32 C31 172.8(8) . . . . ?
Cd1 N1 C1 N2 174.0(7) . . . . ?
Cd1 C18 N4 C17 170.8(8) 8 . . . ?
C3 N2 C1 N1 0.4(13) . . . . ?
C3 C4 C5 C6 179.8(9) . . . . ?
C3 C4 C9 C8 -179.3(12) . . . . ?
C3 C2 N1 Cd1 -175.0(6) . . . . ?
C3 C2 N1 C1 -0.2(11) . . . . ?
C20 C21 C22 C23 1.2(14) . . . . ?
C20 C19 C27 C29 0.6(15) . . . . ?
C20 C19 C27 C28 -174.0(13) . . . . ?
C25 C21 C22 C23 -179.3(8) . . . . ?
C8 C7 C10 C15 -36(2) . . . . ?
C8 C7 C10 C11 139.5(15) . . . . ?
C21 C20 C19 C24 5.7(14) . . . . ?
C21 C20 C19 C27 -178.6(9) . . . . ?
C21 C25 O4 Cd1 -174.6(7) . . . . ?
C21 C25 O4 Cd2 71.1(9) . . . . ?
C21 C25 O3 Cd1 175.0(8) . . . . ?
C21 C22 C23 C24 2.4(13) . . . . ?
C21 C22 C23 C26 179.8(8) . . . . ?
C22 C23 C24 C19 -1.8(14) . . . . ?
C22 C23 C26 O5 11.4(12) . . . . ?
C22 C23 C26 O6 -168.8(8) . . . . ?
C23 C24 C19 C20 -1.9(13) . . . . ?
C23 C24 C19 C27 -177.5(9) . . . . ?
C23 C26 O5 Cd1 92.1(8) . . . 1_545 ?
C23 C26 O5 Cd2 -173.8(7) . . . 1_545 ?
C23 C26 O6 Cd2 173.0(6) . . . 1_545 ?
N2 C3 C4 C5 139.7(11) . . . . ?
N2 C3 C4 C9 -42.1(17) . . . . ?
N2 C3 C2 N1 0.5(12) . . . . ?
O4 C25 C21 C20 -146.5(9) . . . . ?
O4 C25 C21 C22 34.0(13) . . . . ?
O4 C25 O3 Cd1 -3.9(9) . . . . ?
C4 C3 N2 C1 -178.2(10) . . . . ?
C4 C3 C2 N1 178.1(9) . . . . ?
C4 C5 C6 C7 -1.1(16) . . . . ?
O3 C25 C21 C20 34.5(14) . . . . ?
O3 C25 C21 C22 -145.1(10) . . . . ?
O3 C25 O4 Cd1 4.4(11) . . . . ?
O3 C25 O4 Cd2 -109.9(10) . . . . ?
C24 C23 C26 O5 -171.3(8) . . . . ?
C24 C23 C26 O6 8.5(13) . . . . ?
C24 C19 C27 C29 175.9(10) . . . . ?
C24 C19 C27 C28 1.3(18) . . . . ?
C19 C20 C21 C25 175.0(8) . . . . ?
C19 C20 C21 C22 -5.5(15) . . . . ?
C19 C27 C29 C30 -172.2(14) . . . . ?
C19 C27 C28 N5 175.6(14) . . . 5_545 ?
C27 C29 C30 C31 -8(3) . . . 5_545 ?
C2 C3 N2 C1 -0.5(12) . . . . ?
C2 C3 C4 C5 -37.4(15) . . . . ?
C2 C3 C4 C9 140.8(12) . . . . ?
C2 N1 C1 N2 -0.1(12) . . . . ?
C26 C23 C24 C19 -179.2(8) . . . . ?
O2 C32 C31 C30 176.9(13) . . . 5_554 ?
O2 C32 C31 N5 -12.9(18) . . . . ?
O1 C32 C31 C30 -3.1(18) . . . 5_554 ?
O1 C32 C31 N5 167.1(13) . . . . ?
C32 C31 N5 C28 -175.7(15) . . . 5_554 ?
O5 C26 O6 Cd2 -7.3(10) . . . 1_545 ?
O6 C26 O5 Cd1 -87.6(9) . . . 1_545 ?
O6 C26 O5 Cd2 6.5(8) . . . 1_545 ?
C29 C27 C28 N5 1(2) . . . 5_545 ?
C30 C31 N5 C28 -5(2) 5_554 . . 5_554 ?
C5 C4 C9 C8 -1.1(19) . . . . ?
C5 C6 C7 C8 0.2(19) . . . . ?
C5 C6 C7 C10 179.8(11) . . . . ?
C6 C7 C10 C15 144.7(13) . . . . ?
C6 C7 C10 C11 -40.1(19) . . . . ?
C7 C8 C9 C4 0(2) . . . . ?
C7 C10 C15 C14 174.1(13) . . . . ?
C7 C10 C11 C12 -171.2(12) . . . . ?
C9 C8 C7 C6 0(2) . . . . ?
C9 C8 C7 C10 -179.3(14) . . . . ?
C9 C4 C5 C6 1.6(16) . . . . ?
C10 C15 C14 C13 -2(2) . . . . ?
C13 C12 C11 C10 -3(2) . . . . ?
C13 C16 N3 C18 174.5(9) . . . . ?
C13 C16 C17 N4 -171.9(10) . . . . ?
C12 C13 C14 C15 3(2) . . . . ?
C12 C13 C16 N3 -161.0(11) . . . . ?
C12 C13 C16 C17 9.4(18) . . . . ?
C15 C10 C11 C12 4(2) . . . . ?
C11 C10 C15 C14 -1(2) . . . . ?
C14 C13 C12 C11 -0.2(19) . . . . ?
C14 C13 C16 N3 15.0(17) . . . . ?
C14 C13 C16 C17 -174.5(12) . . . . ?
C16 C13 C12 C11 175.8(11) . . . . ?
C16 C13 C14 C15 -173.2(12) . . . . ?
C16 N3 C18 Cd1 -171.6(7) . . . 8 ?
C16 N3 C18 N4 -3.5(13) . . . . ?
C16 C17 N4 C18 -2.2(14) . . . . ?
N3 C16 C17 N4 0.0(13) . . . . ?
N3 C18 N4 C17 3.4(13) . . . . ?
C17 C16 N3 C18 2.2(13) . . . . ?
C28 C27 C29 C30 3(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.65(6)
2 0.35(6)

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1484730'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_audit_creation_date             2016-04-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C82 H58 Mn3 N14 O16'
_chemical_formula_sum            'C82 H58 Mn3 N14 O16'
_chemical_formula_weight         1660.24
_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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.856(7)
_cell_length_b                   10.988(8)
_cell_length_c                   17.309(13)
_cell_angle_alpha                80.255(7)
_cell_angle_beta                 75.531(6)
_cell_angle_gamma                86.663(7)
_cell_volume                     1789(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2003
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.125
_cell_measurement_theta_min      2.712
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.5195
_exptl_absorpt_correction_T_min  0.4650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             851
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.1236
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20636
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.855
_diffrn_reflns_theta_min         2.709
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4451
_reflns_number_total             8427
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         8427
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      0.965
_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)+(0.0496P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1340
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
2. Restrained distances
 H2WB-O2W = H2WA-O2W
 0.85 with sigma of 0.02
 H2WB-H2WA
 1.35 with sigma of 0.02
3. Others
 Sof(C19)=Sof(H19)=1-FVAR(1)
 Sof(C20)=Sof(H20)=FVAR(1)
 Sof(C18)=1-FVAR(2)
 Sof(C17)=FVAR(2)
4.a Riding coordinates:
 O1W(H1WA,H1WB)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C14(H14), C19(H19), C37(H37), C11(H11), C27(H27), C33(H33),
 C6(H6), C7(H7), C30(H30), C42(H42), C28(H28), C40(H40), C13(H13), C24(H24),
 C22(H22), C39(H39), C35(H35), C9(H9), C1(H1), C26(H26), C23(H23), C2(H2),
 C3(H3), C20(H20)
;
_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
Mn2 Mn 0.19610(6) 0.27605(5) 1.17525(3) 0.02440(15) Uani 1 1 d . . . . .
Mn1 Mn 0.0000 0.0000 1.0000 0.0317(2) Uani 1 2 d S T P . .
O1W O 0.0274(3) -0.2121(2) 1.00376(15) 0.0478(7) Uani 1 1 d . . . . .
H1WA H 0.0999 -0.2416 0.9743 0.057 Uiso 1 1 d R . . . .
H1WB H -0.0351 -0.2603 1.0346 0.057 Uiso 1 1 d R . . . .
O5 O 0.0739(3) 0.5696(2) 1.10888(15) 0.0412(7) Uani 1 1 d . . . . .
O1 O 0.1101(3) 0.0281(2) 1.08840(14) 0.0367(7) Uani 1 1 d . . . . .
O4 O 0.1631(3) 0.4587(2) 1.20504(15) 0.0392(7) Uani 1 1 d . . . . .
O2W O -0.0092(3) 0.3241(2) 1.13184(15) 0.0411(7) Uani 1 1 d D . . . .
O3 O 0.0544(3) 0.2092(2) 1.29152(14) 0.0366(6) Uani 1 1 d . . . . .
N7 N 0.0422(3) 0.8454(3) 1.45586(17) 0.0346(8) Uani 1 1 d . . . . .
O2 O 0.2268(3) 0.0858(2) 1.16979(14) 0.0341(6) Uani 1 1 d . . . . .
N1 N 0.4364(3) 0.3084(3) 0.34408(17) 0.0315(7) Uani 1 1 d . . . . .
O6 O 0.1312(3) 0.6649(3) 1.70512(15) 0.0501(8) Uani 1 1 d . . . . .
C4 C 0.4256(4) 0.3187(3) 0.4264(2) 0.0314(9) Uani 1 1 d . . . . .
N4 N 0.3452(3) 0.0066(3) 0.79375(18) 0.0375(8) Uani 1 1 d . . . . .
N5 N 0.1996(3) 0.0156(3) 0.91152(18) 0.0405(8) Uani 1 1 d . . . . .
C29 C 0.4770(4) 0.0017(3) 0.5439(2) 0.0371(10) Uani 1 1 d . . . . .
N6 N 0.3725(3) 0.2770(3) 1.23576(17) 0.0334(8) Uani 1 1 d . . . . .
C25 C 0.3916(4) 0.0049(4) 0.7094(2) 0.0359(9) Uani 1 1 d . . . . .
C15 C 0.3936(4) 0.3457(4) 0.8345(2) 0.0335(9) Uani 1 1 d . . . . .
C12 C 0.5195(4) 0.3504(5) 0.6992(2) 0.0618(14) Uani 1 1 d . . . . .
H12 H 0.6055 0.3550 0.6614 0.074 Uiso 1 1 calc R . . . .
C10 C 0.4008(4) 0.3416(4) 0.6734(2) 0.0328(9) Uani 1 1 d . . . . .
C8 C 0.4066(4) 0.3342(3) 0.5879(2) 0.0326(9) Uani 1 1 d . . . . .
C5 C 0.5418(5) 0.3379(5) 0.4504(2) 0.0651(15) Uani 1 1 d . . . . .
H5 H 0.6284 0.3458 0.4132 0.078 Uiso 1 1 calc R . . . .
C14 C 0.2728(4) 0.3404(5) 0.8114(2) 0.0553(13) Uani 1 1 d . . . . .
H14 H 0.1872 0.3371 0.8495 0.066 Uiso 1 1 calc R . . . .
N3 N 0.3231(3) 0.3248(3) 1.04949(17) 0.0386(8) Uani 1 1 d . . . . .
C18 C 0.4570(9) 0.2592(8) 1.0290(5) 0.046(3) Uani 0.508(9) 1 d . . . A 2
C19 C 0.4994(9) 0.2664(8) 0.9477(5) 0.044(3) Uani 0.494(8) 1 d . . . A 2
H19 H 0.5789 0.2305 0.9181 0.053 Uiso 0.494(8) 1 calc R . . A 2
N2 N 0.3929(3) 0.3424(3) 0.91737(18) 0.0443(9) Uani 1 1 d . . . . .
C37 C 0.1024(3) 0.6553(3) 1.29451(19) 0.0245(8) Uani 1 1 d . . . . .
H37 H 0.0942 0.5769 1.3254 0.029 Uiso 1 1 calc R . . . .
C38 C 0.0854(4) 0.7452(3) 1.4213(2) 0.0258(8) Uani 1 1 d . . . . .
C36 C 0.1021(3) 0.7577(3) 1.33229(19) 0.0229(8) Uani 1 1 d . . . . .
C32 C 0.1147(3) 0.6673(3) 1.2129(2) 0.0238(8) Uani 1 1 d . . . . .
C11 C 0.2771(4) 0.3398(5) 0.7314(2) 0.0583(14) Uani 1 1 d . . . . .
H11 H 0.1932 0.3380 0.7162 0.070 Uiso 1 1 calc R . . . .
C27 C 0.5285(4) 0.0190(4) 0.6706(2) 0.0562(13) Uani 1 1 d . . . . .
H27 H 0.5943 0.0293 0.6991 0.067 Uiso 1 1 calc R . . . .
C33 C 0.1308(3) 0.7833(3) 1.1670(2) 0.0256(8) Uani 1 1 d . . . . .
H33 H 0.1384 0.7926 1.1117 0.031 Uiso 1 1 calc R . . . .
C41 C 0.0601(3) 0.7315(3) 1.5840(2) 0.0273(8) Uani 1 1 d . . . . .
C6 C 0.3009(4) 0.3098(4) 0.4817(2) 0.0512(12) Uani 1 1 d . . . . .
H6 H 0.2198 0.2990 0.4655 0.061 Uiso 1 1 calc R . . . .
C34 C 0.1358(3) 0.8859(3) 1.20257(19) 0.0216(7) Uani 1 1 d . . . . .
C31 C 0.1172(4) 0.5562(3) 1.1721(2) 0.0281(8) Uani 1 1 d . . . . .
C7 C 0.2919(4) 0.3164(4) 0.5615(2) 0.0464(11) Uani 1 1 d . . . . .
H7 H 0.2049 0.3085 0.5983 0.056 Uiso 1 1 calc R . . . .
C30 C 0.3406(5) -0.0144(5) 0.5856(3) 0.0674(15) Uani 1 1 d . . . . .
H30 H 0.2742 -0.0264 0.5578 0.081 Uiso 1 1 calc R . . . .
C42 C 0.0291(4) 0.8364(3) 1.5356(2) 0.0346(9) Uani 1 1 d . . . . .
H42 H -0.0029 0.9056 1.5596 0.042 Uiso 1 1 calc R . . . .
C28 C 0.5693(5) 0.0179(5) 0.5888(2) 0.0604(14) Uani 1 1 d . . . . .
H28 H 0.6635 0.0287 0.5628 0.072 Uiso 1 1 calc R . . . .
C40 C 0.1060(4) 0.6300(3) 1.5471(2) 0.0335(9) Uani 1 1 d . . . . .
H40 H 0.1303 0.5573 1.5771 0.040 Uiso 1 1 calc R . . . .
C13 C 0.5170(4) 0.3526(5) 0.7786(2) 0.0625(15) Uani 1 1 d . . . . .
H13 H 0.6001 0.3588 0.7938 0.075 Uiso 1 1 calc R . . . .
C24 C 0.2126(4) 0.0141(4) 0.8344(2) 0.0499(12) Uani 1 1 d . . . . .
H24 H 0.1370 0.0179 0.8108 0.060 Uiso 1 1 calc R . . . .
C22 C 0.3330(5) 0.0069(4) 0.9194(3) 0.0524(12) Uani 1 1 d . . . . .
H22 H 0.3583 0.0046 0.9679 0.063 Uiso 1 1 calc R . . . .
C39 C 0.1159(4) 0.6357(3) 1.4662(2) 0.0286(8) Uani 1 1 d . . . . .
H39 H 0.1431 0.5661 1.4418 0.034 Uiso 1 1 calc R . . . .
C35 C 0.1218(4) 0.8741(3) 1.28440(19) 0.0259(8) Uani 1 1 d . . . . .
H35 H 0.1253 0.9435 1.3079 0.031 Uiso 1 1 calc R . . . .
C9 C 0.5310(5) 0.3457(5) 0.5303(2) 0.0713(17) Uani 1 1 d . . . . .
H9 H 0.6119 0.3594 0.5459 0.086 Uiso 1 1 calc R . . . .
C1 C 0.5105(4) 0.3034(4) 0.2163(2) 0.0435(11) Uani 1 1 d . . . . .
H1 H 0.5689 0.3075 0.1646 0.052 Uiso 1 1 calc R . . . .
C26 C 0.2984(5) -0.0134(5) 0.6671(2) 0.0690(16) Uani 1 1 d . . . . .
H26 H 0.2046 -0.0255 0.6937 0.083 Uiso 1 1 calc R . . . .
C21 C 0.1583(4) 0.0098(3) 1.1494(2) 0.0257(8) Uani 1 1 d . . . . .
C43 C 0.0457(4) 0.7288(4) 1.6729(2) 0.0316(9) Uani 1 1 d . . . . .
C23 C 0.4235(5) 0.0022(5) 0.8485(2) 0.0575(13) Uani 1 1 d . . . . .
H23 H 0.5207 -0.0030 0.8384 0.069 Uiso 1 1 calc R . . . .
C2 C 0.5517(4) 0.3229(4) 0.2808(2) 0.0474(11) Uani 1 1 d . . . . .
H2 H 0.6415 0.3424 0.2823 0.057 Uiso 1 1 calc R . . . .
C3 C 0.3329(4) 0.2805(4) 0.3132(2) 0.0427(11) Uani 1 1 d . . . . .
H3 H 0.2418 0.2652 0.3437 0.051 Uiso 1 1 calc R . . . .
C17 C 0.4348(10) 0.4116(8) 1.0258(5) 0.049(3) Uani 0.492(9) 1 d . . . A 1
C20 C 0.4777(9) 0.4243(9) 0.9441(5) 0.056(3) Uani 0.506(8) 1 d . . . A 1
H20 H 0.5482 0.4756 0.9111 0.067 Uiso 0.506(8) 1 calc R . . A 1
C16 C 0.2934(5) 0.3296(5) 0.9816(2) 0.0622(14) Uani 1 1 d . . . . .
H2WA H -0.063(4) 0.309(4) 1.1774(16) 0.075 Uiso 1 1 d DR . . . .
H2WB H 0.010(5) 0.398(2) 1.119(2) 0.075 Uiso 1 1 d DR . . . .


_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
Mn2 O4 2.143(3) . ?
Mn2 O2W 2.332(3) . ?
Mn2 O3 2.180(3) . ?
Mn2 O2 2.110(3) . ?
Mn2 N6 2.244(3) . ?
Mn2 N3 2.217(3) . ?
Mn1 O1W 2.323(3) 2_557 ?
Mn1 O1W 2.323(3) . ?
Mn1 O1 2.155(3) . ?
Mn1 O1 2.155(3) 2_557 ?
Mn1 N5 2.165(3) 2_557 ?
Mn1 N5 2.165(3) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O5 C31 1.254(4) . ?
O1 C21 1.245(4) . ?
O4 C31 1.242(4) . ?
O2W H2WA 0.828(18) . ?
O2W H2WB 0.821(18) . ?
O3 C43 1.257(4) 2_568 ?
N7 C38 1.339(4) . ?
N7 C42 1.340(4) . ?
O2 C21 1.249(4) . ?
N1 C4 1.425(4) . ?
N1 C2 1.363(5) . ?
N1 C3 1.336(5) . ?
O6 C43 1.244(4) . ?
C4 C5 1.351(5) . ?
C4 C6 1.353(5) . ?
N4 C25 1.420(4) . ?
N4 C24 1.326(5) . ?
N4 C23 1.357(5) . ?
N5 C24 1.312(5) . ?
N5 C22 1.352(5) . ?
C29 C29 1.478(7) 2_656 ?
C29 C30 1.364(5) . ?
C29 C28 1.372(6) . ?
N6 C1 1.354(5) 1_556 ?
N6 C3 1.305(4) 1_556 ?
C25 C27 1.354(5) . ?
C25 C26 1.352(6) . ?
C15 C14 1.354(5) . ?
C15 N2 1.427(4) . ?
C15 C13 1.348(5) . ?
C12 H12 0.9300 . ?
C12 C10 1.366(5) . ?
C12 C13 1.373(5) . ?
C10 C8 1.482(5) . ?
C10 C11 1.372(5) . ?
C8 C7 1.356(5) . ?
C8 C9 1.371(5) . ?
C5 H5 0.9300 . ?
C5 C9 1.379(5) . ?
C14 H14 0.9300 . ?
C14 C11 1.376(5) . ?
N3 C18 1.459(8) . ?
N3 C17 1.434(9) . ?
N3 C16 1.272(5) . ?
C18 C19 1.354(10) . ?
C19 H19 0.9300 . ?
C19 N2 1.449(8) . ?
N2 C20 1.464(9) . ?
N2 C16 1.279(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.393(4) . ?
C37 C32 1.371(4) . ?
C38 C36 1.491(5) . ?
C38 C39 1.379(5) . ?
C36 C35 1.397(4) . ?
C32 C33 1.377(4) . ?
C32 C31 1.507(5) . ?
C11 H11 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.374(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.382(4) . ?
C41 C42 1.372(5) . ?
C41 C40 1.377(5) . ?
C41 C43 1.505(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(5) . ?
C34 C35 1.373(4) . ?
C34 C21 1.503(5) 1_565 ?
C7 H7 0.9300 . ?
C30 H30 0.9300 . ?
C30 C26 1.369(5) . ?
C42 H42 0.9300 . ?
C28 H28 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.369(5) . ?
C13 H13 0.9300 . ?
C24 H24 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.332(5) . ?
C39 H39 0.9300 . ?
C35 H35 0.9300 . ?
C9 H9 0.9300 . ?
C1 N6 1.354(5) 1_554 ?
C1 H1 0.9300 . ?
C1 C2 1.332(5) . ?
C26 H26 0.9300 . ?
C21 C34 1.503(5) 1_545 ?
C43 O3 1.257(4) 2_568 ?
C23 H23 0.9300 . ?
C2 H2 0.9300 . ?
C3 N6 1.305(4) 1_554 ?
C3 H3 0.9300 . ?
C17 C20 1.355(11) . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mn2 O2W 82.25(10) . . ?
O4 Mn2 O3 88.25(10) . . ?
O4 Mn2 N6 81.70(11) . . ?
O4 Mn2 N3 98.15(11) . . ?
O3 Mn2 O2W 84.51(11) . . ?
O3 Mn2 N6 90.23(12) . . ?
O3 Mn2 N3 171.23(11) . . ?
O2 Mn2 O4 168.96(9) . . ?
O2 Mn2 O2W 103.39(10) . . ?
O2 Mn2 O3 82.93(10) . . ?
O2 Mn2 N6 91.68(10) . . ?
O2 Mn2 N3 91.35(11) . . ?
N6 Mn2 O2W 163.24(10) . . ?
N3 Mn2 O2W 90.40(12) . . ?
N3 Mn2 N6 96.59(13) . . ?
O1W Mn1 O1W 180.0 2_557 . ?
O1 Mn1 O1W 79.09(9) 2_557 . ?
O1 Mn1 O1W 100.91(9) 2_557 2_557 ?
O1 Mn1 O1W 100.92(9) . . ?
O1 Mn1 O1W 79.08(9) . 2_557 ?
O1 Mn1 O1 180.0 . 2_557 ?
O1 Mn1 N5 92.35(12) . 2_557 ?
O1 Mn1 N5 87.66(13) 2_557 2_557 ?
O1 Mn1 N5 92.34(12) 2_557 . ?
O1 Mn1 N5 87.66(12) . . ?
N5 Mn1 O1W 86.53(11) 2_557 2_557 ?
N5 Mn1 O1W 93.47(11) 2_557 . ?
N5 Mn1 O1W 93.47(11) . 2_557 ?
N5 Mn1 O1W 86.53(11) . . ?
N5 Mn1 N5 180.0 2_557 . ?
Mn1 O1W H1WA 120.0 . . ?
Mn1 O1W H1WB 120.0 . . ?
H1WA O1W H1WB 120.0 . . ?
C21 O1 Mn1 161.0(2) . . ?
C31 O4 Mn2 133.1(2) . . ?
Mn2 O2W H2WA 96(3) . . ?
Mn2 O2W H2WB 92(3) . . ?
H2WA O2W H2WB 111(3) . . ?
C43 O3 Mn2 124.4(2) 2_568 . ?
C38 N7 C42 118.2(3) . . ?
C21 O2 Mn2 132.2(2) . . ?
C2 N1 C4 128.4(3) . . ?
C3 N1 C4 126.3(3) . . ?
C3 N1 C2 105.3(3) . . ?
C5 C4 N1 119.8(3) . . ?
C5 C4 C6 118.7(4) . . ?
C6 C4 N1 121.5(3) . . ?
C24 N4 C25 125.3(3) . . ?
C24 N4 C23 106.3(3) . . ?
C23 N4 C25 128.3(3) . . ?
C24 N5 Mn1 123.2(3) . . ?
C24 N5 C22 104.0(3) . . ?
C22 N5 Mn1 131.9(3) . . ?
C30 C29 C29 122.0(5) . 2_656 ?
C30 C29 C28 115.8(4) . . ?
C28 C29 C29 122.2(5) . 2_656 ?
C1 N6 Mn2 139.4(3) 1_556 . ?
C3 N6 Mn2 114.6(3) 1_556 . ?
C3 N6 C1 103.8(3) 1_556 1_556 ?
C27 C25 N4 121.1(4) . . ?
C26 C25 N4 119.7(4) . . ?
C26 C25 C27 119.2(4) . . ?
C14 C15 N2 121.1(3) . . ?
C13 C15 C14 119.7(4) . . ?
C13 C15 N2 119.2(4) . . ?
C10 C12 H12 118.7 . . ?
C10 C12 C13 122.6(4) . . ?
C13 C12 H12 118.7 . . ?
C12 C10 C8 121.7(3) . . ?
C12 C10 C11 115.8(3) . . ?
C11 C10 C8 122.5(4) . . ?
C7 C8 C10 123.2(3) . . ?
C7 C8 C9 116.0(4) . . ?
C9 C8 C10 120.9(4) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C9 119.5(4) . . ?
C9 C5 H5 120.2 . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C11 119.8(4) . . ?
C11 C14 H14 120.1 . . ?
C18 N3 Mn2 116.3(4) . . ?
C17 N3 Mn2 123.9(4) . . ?
C16 N3 Mn2 131.8(3) . . ?
C16 N3 C18 96.6(4) . . ?
C16 N3 C17 99.1(4) . . ?
C19 C18 N3 109.1(7) . . ?
C18 C19 H19 127.8 . . ?
C18 C19 N2 104.5(7) . . ?
N2 C19 H19 127.8 . . ?
C15 N2 C19 117.2(4) . . ?
C15 N2 C20 123.0(4) . . ?
C16 N2 C15 131.7(4) . . ?
C16 N2 C19 99.2(4) . . ?
C16 N2 C20 96.5(4) . . ?
C36 C37 H37 119.2 . . ?
C32 C37 H37 119.2 . . ?
C32 C37 C36 121.6(3) . . ?
N7 C38 C36 117.4(3) . . ?
N7 C38 C39 121.0(3) . . ?
C39 C38 C36 121.5(3) . . ?
C37 C36 C38 121.8(3) . . ?
C37 C36 C35 118.4(3) . . ?
C35 C36 C38 119.8(3) . . ?
C37 C32 C33 119.1(3) . . ?
C37 C32 C31 121.4(3) . . ?
C33 C32 C31 119.5(3) . . ?
C10 C11 C14 122.2(4) . . ?
C10 C11 H11 118.9 . . ?
C14 C11 H11 118.9 . . ?
C25 C27 H27 120.3 . . ?
C25 C27 C28 119.4(4) . . ?
C28 C27 H27 120.3 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C42 C41 C40 116.8(3) . . ?
C42 C41 C43 121.3(3) . . ?
C40 C41 C43 121.9(3) . . ?
C4 C6 H6 119.4 . . ?
C4 C6 C7 121.1(4) . . ?
C7 C6 H6 119.4 . . ?
C33 C34 C21 118.4(3) . 1_565 ?
C35 C34 C33 120.5(3) . . ?
C35 C34 C21 121.1(3) . 1_565 ?
O5 C31 C32 118.1(3) . . ?
O4 C31 O5 126.1(3) . . ?
O4 C31 C32 115.8(3) . . ?
C8 C7 C6 121.7(4) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C26 122.0(4) . . ?
C26 C30 H30 119.0 . . ?
N7 C42 C41 124.1(3) . . ?
N7 C42 H42 117.9 . . ?
C41 C42 H42 117.9 . . ?
C29 C28 C27 122.8(4) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C41 C40 H40 119.9 . . ?
C39 C40 C41 120.2(3) . . ?
C39 C40 H40 119.9 . . ?
C15 C13 C12 119.8(4) . . ?
C15 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N4 C24 H24 123.7 . . ?
N5 C24 N4 112.6(4) . . ?
N5 C24 H24 123.7 . . ?
N5 C22 H22 124.5 . . ?
C23 C22 N5 111.0(4) . . ?
C23 C22 H22 124.5 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(3) . . ?
C40 C39 H39 120.2 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H35 120.0 . . ?
C8 C9 C5 122.9(4) . . ?
C8 C9 H9 118.5 . . ?
C5 C9 H9 118.5 . . ?
N6 C1 H1 124.4 1_554 . ?
C2 C1 N6 111.1(3) . 1_554 ?
C2 C1 H1 124.4 . . ?
C25 C26 C30 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C30 C26 H26 119.6 . . ?
O1 C21 O2 125.3(3) . . ?
O1 C21 C34 118.1(3) . 1_545 ?
O2 C21 C34 116.6(3) . 1_545 ?
O3 C43 C41 116.3(3) 2_568 . ?
O6 C43 O3 125.6(3) . 2_568 ?
O6 C43 C41 118.2(3) . . ?
N4 C23 H23 127.0 . . ?
C22 C23 N4 106.1(4) . . ?
C22 C23 H23 127.0 . . ?
N1 C2 H2 126.8 . . ?
C1 C2 N1 106.4(4) . . ?
C1 C2 H2 126.8 . . ?
N1 C3 H3 123.4 . . ?
N6 C3 N1 113.3(4) 1_554 . ?
N6 C3 H3 123.4 1_554 . ?
C20 C17 N3 106.2(7) . . ?
N2 C20 H20 126.2 . . ?
C17 C20 N2 107.5(7) . . ?
C17 C20 H20 126.2 . . ?
N3 C16 N2 118.8(4) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'


