# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_488-13Cu
_database_code_depnum_ccdc_archive 'CCDC 2074242'
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H40 Cu2 N4 O20'
_chemical_formula_weight         1384.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.5828(4)
_cell_length_b                   10.4603(4)
_cell_length_c                   19.0269(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.673(3)
_cell_angle_gamma                90
_cell_volume                     2869.18(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11454
_cell_measurement_theta_min      3.571
_cell_measurement_theta_max      69.658

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   0.764
_exptl_transmission_factor_max   0.765
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.675
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11454
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.571
_diffrn_reflns_theta_max         69.658
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5342
_reflns_number_gt                3634
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+1.6887P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5342
_refine_ls_number_parameters     433
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1642
_refine_ls_wR_factor_gt          0.1326
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.96740(4) 0.34947(6) 0.53284(3) 0.02785(18) Uani 1 1 d . . . . .
N1 N 1.0260(2) 0.1964(3) 0.58662(19) 0.0338(8) Uani 1 1 d . . . . .
N2 N 1.0139(2) 0.2591(3) 0.45098(18) 0.0315(8) Uani 1 1 d . . . . .
O1 O 0.90821(17) 0.4880(3) 0.47177(15) 0.0312(6) Uani 1 1 d . . . . .
O2 O 0.77936(19) 0.3766(3) 0.46278(16) 0.0374(7) Uani 1 1 d . . . . .
O3 O 0.8527(3) 0.6694(4) 0.21437(19) 0.0703(11) Uani 1 1 d . U . . .
O4 O 0.7510(4) 0.8285(4) 0.19790(19) 0.0883(16) Uani 1 1 d . . . . .
H4 H 0.7780 0.8448 0.1640 0.106 Uiso 1 1 d R U . . .
O5 O 0.4222(2) 0.5981(5) 0.63994(19) 0.0725(14) Uani 1 1 d . . . . .
O6 O 0.39665(19) 0.6595(3) 0.52723(17) 0.0450(8) Uani 1 1 d . . . . .
H1 H 0.3423 0.6490 0.5323 0.054 Uiso 1 1 d R U . . .
O7 O 0.9410(2) 0.4358(3) 0.61669(15) 0.0340(7) Uani 1 1 d . . . . .
O8 O 0.8204(2) 0.3112(3) 0.62632(17) 0.0500(9) Uani 1 1 d . . . . .
O9 O 1.0129(2) 0.4428(4) 0.90814(17) 0.0597(11) Uani 1 1 d . . . . .
H9 H 1.0358 0.4483 0.9503 0.072 Uiso 1 1 d R U . . .
O10 O 0.9194(3) 0.5753(4) 0.95438(17) 0.0745(14) Uani 1 1 d . . . . .
C1 C 0.8218(2) 0.4748(4) 0.45244(19) 0.0240(8) Uani 1 1 d . . . . .
C2 C 0.7735(3) 0.5869(4) 0.41235(19) 0.0262(8) Uani 1 1 d . . . . .
C3 C 0.8009(3) 0.6129(4) 0.3464(2) 0.0319(9) Uani 1 1 d . . . . .
H3 H 0.8480 0.5651 0.3313 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7580(3) 0.7096(5) 0.3034(2) 0.0373(10) Uani 1 1 d . . . . .
C5 C 0.7933(4) 0.7328(6) 0.2340(3) 0.0596(13) Uani 1 1 d . U . . .
C6 C 0.6904(3) 0.7840(5) 0.3276(2) 0.0454(12) Uani 1 1 d . . . . .
H6 H 0.6626 0.8506 0.2997 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6645(3) 0.7589(4) 0.3934(2) 0.0388(11) Uani 1 1 d . . . . .
H7 H 0.6190 0.8090 0.4091 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7055(3) 0.6598(4) 0.4366(2) 0.0268(8) Uani 1 1 d . . . . .
C9 C 0.6748(3) 0.6382(4) 0.5072(2) 0.0272(9) Uani 1 1 d . . . . .
C10 C 0.5807(3) 0.6458(4) 0.5133(2) 0.0304(9) Uani 1 1 d . . . . .
H10 H 0.5375 0.6652 0.4736 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5514(3) 0.6244(4) 0.5782(2) 0.0318(9) Uani 1 1 d . . . . .
C12 C 0.4508(3) 0.6275(5) 0.5857(2) 0.0369(10) Uani 1 1 d . . . . .
C13 C 0.6153(3) 0.5981(5) 0.6381(2) 0.0359(10) Uani 1 1 d . . . . .
H13 H 0.5951 0.5848 0.6817 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7099(3) 0.5916(4) 0.6332(2) 0.0315(9) Uani 1 1 d . . . . .
C15 C 0.7392(3) 0.6111(4) 0.5675(2) 0.0280(9) Uani 1 1 d . . . . .
H15 H 0.8019 0.6061 0.5638 0.034 Uiso 1 1 calc R U . . .
C16 C 0.7772(3) 0.5716(4) 0.7000(2) 0.0308(9) Uani 1 1 d . . . . .
C17 C 0.8513(3) 0.4853(4) 0.70638(19) 0.0272(9) Uani 1 1 d . . . . .
C18 C 0.8696(3) 0.4026(4) 0.6447(2) 0.0282(9) Uani 1 1 d . . . . .
C19 C 0.9079(3) 0.4705(4) 0.7721(2) 0.0335(10) Uani 1 1 d . . . . .
H19 H 0.9569 0.4126 0.7766 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8920(3) 0.5411(4) 0.8305(2) 0.0330(10) Uani 1 1 d . . . . .
C21 C 0.9439(3) 0.5210(5) 0.9035(2) 0.0388(11) Uani 1 1 d . . . . .
C22 C 0.8215(3) 0.6323(5) 0.8228(2) 0.0388(11) Uani 1 1 d . . . . .
H22 H 0.8128 0.6836 0.8612 0.047 Uiso 1 1 calc R U . . .
C23 C 0.7649(3) 0.6468(5) 0.7589(2) 0.0359(10) Uani 1 1 d . . . . .
H23 H 0.7177 0.7074 0.7546 0.043 Uiso 1 1 calc R U . . .
C24 C 1.0253(3) 0.1634(5) 0.6538(2) 0.0432(11) Uani 1 1 d . . . . .
H24 H 0.9911 0.2124 0.6814 0.052 Uiso 1 1 calc R U . . .
C25 C 1.0740(4) 0.0579(5) 0.6844(3) 0.0531(14) Uani 1 1 d . . . . .
H25 H 1.0710 0.0360 0.7314 0.064 Uiso 1 1 calc R U . . .
C26 C 1.1263(3) -0.0134(5) 0.6452(3) 0.0561(15) Uani 1 1 d . . . . .
H26 H 1.1602 -0.0829 0.6656 0.067 Uiso 1 1 calc R U . . .
C27 C 1.1285(3) 0.0191(5) 0.5739(3) 0.0477(13) Uani 1 1 d . . . . .
C28 C 1.0758(3) 0.1241(4) 0.5467(2) 0.0358(10) Uani 1 1 d . . . . .
C29 C 1.1788(4) -0.0496(5) 0.5272(4) 0.0653(17) Uani 1 1 d . . . . .
H29 H 1.2145 -0.1195 0.5446 0.078 Uiso 1 1 calc R U . . .
C30 C 1.1757(4) -0.0156(5) 0.4587(4) 0.0645(17) Uani 1 1 d . . . . .
H30 H 1.2102 -0.0616 0.4301 0.077 Uiso 1 1 calc R U . . .
C31 C 1.1204(3) 0.0902(5) 0.4289(3) 0.0483(13) Uani 1 1 d . . . . .
C32 C 1.0700(3) 0.1590(4) 0.4734(2) 0.0352(10) Uani 1 1 d . . . . .
C33 C 1.1105(4) 0.1295(5) 0.3578(3) 0.0580(16) Uani 1 1 d . . . . .
H33 H 1.1434 0.0881 0.3263 0.070 Uiso 1 1 calc R U . . .
C34 C 1.0531(4) 0.2281(5) 0.3348(3) 0.0493(13) Uani 1 1 d . . . . .
H34 H 1.0461 0.2532 0.2874 0.059 Uiso 1 1 calc R U . . .
C35 C 1.0044(3) 0.2923(4) 0.3827(2) 0.0396(11) Uani 1 1 d . . . . .
H35 H 0.9648 0.3591 0.3663 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O7 1.922(3) . ?
Cu1 O1 1.973(3) . ?
Cu1 N1 2.019(4) . ?
Cu1 N2 2.024(3) . ?
N1 C24 1.326(5) . ?
N1 C28 1.357(5) . ?
N2 C35 1.332(5) . ?
N2 C32 1.358(5) . ?
O1 C1 1.266(4) . ?
O2 C1 1.230(5) . ?
O3 C5 1.194(7) . ?
O4 C5 1.314(7) . ?
O4 H4 0.8221 . ?
O5 C12 1.210(5) . ?
O6 C12 1.307(5) . ?
O6 H1 0.8200 . ?
O7 C18 1.286(5) . ?
O8 C18 1.215(5) . ?
O9 C21 1.289(5) . ?
O9 H9 0.8225 . ?
O10 C21 1.222(5) . ?
C1 C2 1.513(5) . ?
C2 C8 1.385(5) . ?
C2 C3 1.399(5) . ?
C3 C4 1.390(6) . ?
C3 H3 0.9300 . ?
C4 C6 1.387(7) . ?
C4 C5 1.507(6) . ?
C6 C7 1.386(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.400(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.495(5) . ?
C9 C10 1.397(5) . ?
C9 C15 1.399(5) . ?
C10 C11 1.384(5) . ?
C10 H10 0.9300 . ?
C11 C13 1.387(6) . ?
C11 C12 1.495(5) . ?
C13 C14 1.399(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.395(5) . ?
C14 C16 1.499(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.400(6) . ?
C16 C23 1.403(6) . ?
C17 C19 1.400(5) . ?
C17 C18 1.514(5) . ?
C19 C20 1.382(6) . ?
C19 H19 0.9300 . ?
C20 C22 1.394(6) . ?
C20 C21 1.493(6) . ?
C22 C23 1.371(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.393(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.365(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.405(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.395(6) . ?
C27 C29 1.427(7) . ?
C28 C32 1.431(6) . ?
C29 C30 1.346(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.435(7) . ?
C30 H30 0.9300 . ?
C31 C33 1.400(8) . ?
C31 C32 1.401(6) . ?
C33 C34 1.358(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.407(6) . ?
C34 H34 0.9300 . ?
C35 H35 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
O7 Cu1 O1 91.08(12) . . ?
O7 Cu1 N1 94.27(14) . . ?
O1 Cu1 N1 174.27(13) . . ?
O7 Cu1 N2 172.05(13) . . ?
O1 Cu1 N2 93.29(13) . . ?
N1 Cu1 N2 81.63(14) . . ?
C24 N1 C28 118.5(4) . . ?
C24 N1 Cu1 129.1(3) . . ?
C28 N1 Cu1 112.3(3) . . ?
C35 N2 C32 118.5(4) . . ?
C35 N2 Cu1 129.2(3) . . ?
C32 N2 Cu1 112.0(3) . . ?
C1 O1 Cu1 114.8(3) . . ?
C5 O4 H4 109.0 . . ?
C12 O6 H1 109.6 . . ?
C18 O7 Cu1 119.5(3) . . ?
C21 O9 H9 102.7 . . ?
O2 C1 O1 123.2(4) . . ?
O2 C1 C2 121.4(3) . . ?
O1 C1 C2 115.4(3) . . ?
C8 C2 C3 120.5(4) . . ?
C8 C2 C1 124.1(3) . . ?
C3 C2 C1 115.4(4) . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C6 C4 C3 119.5(4) . . ?
C6 C4 C5 123.7(5) . . ?
C3 C4 C5 116.7(5) . . ?
O3 C5 O4 124.4(5) . . ?
O3 C5 C4 123.0(6) . . ?
O4 C5 C4 112.6(5) . . ?
C7 C6 C4 119.8(4) . . ?
C7 C6 H6 120.1 . . ?
C4 C6 H6 120.1 . . ?
C6 C7 C8 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C2 C8 C7 118.4(4) . . ?
C2 C8 C9 122.9(4) . . ?
C7 C8 C9 118.7(4) . . ?
C10 C9 C15 119.3(4) . . ?
C10 C9 C8 119.9(3) . . ?
C15 C9 C8 120.8(3) . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C13 120.4(4) . . ?
C10 C11 C12 121.4(4) . . ?
C13 C11 C12 118.2(4) . . ?
O5 C12 O6 123.3(4) . . ?
O5 C12 C11 123.0(4) . . ?
O6 C12 C11 113.6(4) . . ?
C11 C13 C14 120.1(4) . . ?
C11 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 C16 122.1(4) . . ?
C13 C14 C16 118.4(4) . . ?
C14 C15 C9 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C9 C15 H15 119.8 . . ?
C17 C16 C23 118.8(4) . . ?
C17 C16 C14 124.2(4) . . ?
C23 C16 C14 117.0(4) . . ?
C19 C17 C16 119.5(4) . . ?
C19 C17 C18 118.7(4) . . ?
C16 C17 C18 121.7(3) . . ?
O8 C18 O7 125.0(4) . . ?
O8 C18 C17 120.5(4) . . ?
O7 C18 C17 114.5(3) . . ?
C20 C19 C17 120.7(4) . . ?
C20 C19 H19 119.6 . . ?
C17 C19 H19 119.6 . . ?
C19 C20 C22 119.5(4) . . ?
C19 C20 C21 123.3(4) . . ?
C22 C20 C21 117.2(4) . . ?
O10 C21 O9 124.0(4) . . ?
O10 C21 C20 120.2(4) . . ?
O9 C21 C20 115.8(4) . . ?
C23 C22 C20 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C20 C22 H22 119.9 . . ?
C22 C23 C16 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C16 C23 H23 119.5 . . ?
N1 C24 C25 122.1(5) . . ?
N1 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 119.8(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 119.4(5) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 117.2(5) . . ?
C28 C27 C29 118.2(5) . . ?
C26 C27 C29 124.6(5) . . ?
N1 C28 C27 122.9(4) . . ?
N1 C28 C32 116.4(4) . . ?
C27 C28 C32 120.6(4) . . ?
C30 C29 C27 121.6(5) . . ?
C30 C29 H29 119.2 . . ?
C27 C29 H29 119.2 . . ?
C29 C30 C31 121.4(5) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C33 C31 C32 116.5(5) . . ?
C33 C31 C30 125.3(5) . . ?
C32 C31 C30 118.2(5) . . ?
N2 C32 C31 123.5(4) . . ?
N2 C32 C28 116.5(4) . . ?
C31 C32 C28 120.0(4) . . ?
C34 C33 C31 120.3(5) . . ?
C34 C33 H33 119.9 . . ?
C31 C33 H33 119.9 . . ?
C33 C34 C35 120.0(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
N2 C35 C34 121.3(5) . . ?
N2 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?

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
Cu1 O1 C1 O2 -8.9(5) . . . . ?
Cu1 O1 C1 C2 173.6(2) . . . . ?
O2 C1 C2 C8 65.9(5) . . . . ?
O1 C1 C2 C8 -116.5(4) . . . . ?
O2 C1 C2 C3 -112.9(4) . . . . ?
O1 C1 C2 C3 64.6(5) . . . . ?
C8 C2 C3 C4 -2.1(6) . . . . ?
C1 C2 C3 C4 176.8(4) . . . . ?
C2 C3 C4 C6 2.7(6) . . . . ?
C2 C3 C4 C5 178.7(4) . . . . ?
C6 C4 C5 O3 178.7(5) . . . . ?
C3 C4 C5 O3 2.9(8) . . . . ?
C6 C4 C5 O4 -2.1(7) . . . . ?
C3 C4 C5 O4 -177.9(5) . . . . ?
C3 C4 C6 C7 -1.8(7) . . . . ?
C5 C4 C6 C7 -177.5(5) . . . . ?
C4 C6 C7 C8 0.3(7) . . . . ?
C3 C2 C8 C7 0.5(6) . . . . ?
C1 C2 C8 C7 -178.3(4) . . . . ?
C3 C2 C8 C9 -178.8(4) . . . . ?
C1 C2 C8 C9 2.4(6) . . . . ?
C6 C7 C8 C2 0.3(6) . . . . ?
C6 C7 C8 C9 179.7(4) . . . . ?
C2 C8 C9 C10 -139.1(4) . . . . ?
C7 C8 C9 C10 41.6(6) . . . . ?
C2 C8 C9 C15 41.2(6) . . . . ?
C7 C8 C9 C15 -138.1(4) . . . . ?
C15 C9 C10 C11 -1.1(6) . . . . ?
C8 C9 C10 C11 179.2(4) . . . . ?
C9 C10 C11 C13 1.4(7) . . . . ?
C9 C10 C11 C12 -177.9(4) . . . . ?
C10 C11 C12 O5 173.2(5) . . . . ?
C13 C11 C12 O5 -6.1(7) . . . . ?
C10 C11 C12 O6 -4.1(7) . . . . ?
C13 C11 C12 O6 176.6(4) . . . . ?
C10 C11 C13 C14 -0.7(7) . . . . ?
C12 C11 C13 C14 178.6(4) . . . . ?
C11 C13 C14 C15 -0.3(7) . . . . ?
C11 C13 C14 C16 176.0(4) . . . . ?
C13 C14 C15 C9 0.6(7) . . . . ?
C16 C14 C15 C9 -175.5(4) . . . . ?
C10 C9 C15 C14 0.1(6) . . . . ?
C8 C9 C15 C14 179.8(4) . . . . ?
C15 C14 C16 C17 -48.7(7) . . . . ?
C13 C14 C16 C17 135.1(5) . . . . ?
C15 C14 C16 C23 130.0(5) . . . . ?
C13 C14 C16 C23 -46.2(6) . . . . ?
C23 C16 C17 C19 3.7(6) . . . . ?
C14 C16 C17 C19 -177.5(4) . . . . ?
C23 C16 C17 C18 -179.0(4) . . . . ?
C14 C16 C17 C18 -0.3(6) . . . . ?
Cu1 O7 C18 O8 7.2(6) . . . . ?
Cu1 O7 C18 C17 -174.7(2) . . . . ?
C19 C17 C18 O8 103.0(5) . . . . ?
C16 C17 C18 O8 -74.3(5) . . . . ?
C19 C17 C18 O7 -75.2(5) . . . . ?
C16 C17 C18 O7 107.6(4) . . . . ?
C16 C17 C19 C20 -0.6(6) . . . . ?
C18 C17 C19 C20 -178.0(4) . . . . ?
C17 C19 C20 C22 -3.1(7) . . . . ?
C17 C19 C20 C21 174.0(4) . . . . ?
C19 C20 C21 O10 -171.2(5) . . . . ?
C22 C20 C21 O10 6.0(7) . . . . ?
C19 C20 C21 O9 7.5(7) . . . . ?
C22 C20 C21 O9 -175.3(4) . . . . ?
C19 C20 C22 C23 3.8(7) . . . . ?
C21 C20 C22 C23 -173.5(4) . . . . ?
C20 C22 C23 C16 -0.6(7) . . . . ?
C17 C16 C23 C22 -3.1(7) . . . . ?
C14 C16 C23 C22 178.1(4) . . . . ?
C28 N1 C24 C25 0.3(7) . . . . ?
Cu1 N1 C24 C25 -176.1(3) . . . . ?
N1 C24 C25 C26 1.5(7) . . . . ?
C24 C25 C26 C27 -1.5(8) . . . . ?
C25 C26 C27 C28 -0.2(7) . . . . ?
C25 C26 C27 C29 -178.6(5) . . . . ?
C24 N1 C28 C27 -2.1(6) . . . . ?
Cu1 N1 C28 C27 174.9(3) . . . . ?
C24 N1 C28 C32 176.4(4) . . . . ?
Cu1 N1 C28 C32 -6.6(5) . . . . ?
C26 C27 C28 N1 2.0(7) . . . . ?
C29 C27 C28 N1 -179.5(4) . . . . ?
C26 C27 C28 C32 -176.4(4) . . . . ?
C29 C27 C28 C32 2.1(7) . . . . ?
C28 C27 C29 C30 -0.4(8) . . . . ?
C26 C27 C29 C30 178.0(5) . . . . ?
C27 C29 C30 C31 -1.1(9) . . . . ?
C29 C30 C31 C33 -177.7(6) . . . . ?
C29 C30 C31 C32 0.9(8) . . . . ?
C35 N2 C32 C31 1.5(6) . . . . ?
Cu1 N2 C32 C31 -172.0(4) . . . . ?
C35 N2 C32 C28 -178.0(4) . . . . ?
Cu1 N2 C32 C28 8.5(4) . . . . ?
C33 C31 C32 N2 0.0(7) . . . . ?
C30 C31 C32 N2 -178.6(4) . . . . ?
C33 C31 C32 C28 179.5(4) . . . . ?
C30 C31 C32 C28 0.9(7) . . . . ?
N1 C28 C32 N2 -1.3(6) . . . . ?
C27 C28 C32 N2 177.2(4) . . . . ?
N1 C28 C32 C31 179.1(4) . . . . ?
C27 C28 C32 C31 -2.4(6) . . . . ?
C32 C31 C33 C34 -1.2(7) . . . . ?
C30 C31 C33 C34 177.3(5) . . . . ?
C31 C33 C34 C35 0.9(8) . . . . ?
C32 N2 C35 C34 -1.8(6) . . . . ?
Cu1 N2 C35 C34 170.3(3) . . . . ?
C33 C34 C35 N2 0.6(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C35 H35 O1 0.93 2.65 3.122(5) 112.2 .
C25 H25 O5 0.93 2.52 3.361(7) 150.4 2_646
O9 H9 O10 0.82 1.85 2.660(5) 167.9 3_767
O6 H1 O2 0.82 1.81 2.630(4) 176.2 3_666
O4 H4 O5 0.82 2.30 2.978(6) 140.4 4_675
O4 H4 O2 0.82 2.45 3.064(5) 131.8 2_655
C35 H35 O1 0.93 2.65 3.122(5) 112.2 .
C25 H25 O5 0.93 2.52 3.361(7) 150.4 2_646
O9 H9 O10 0.82 1.85 2.660(5) 167.9 3_767
O6 H1 O2 0.82 1.81 2.630(4) 176.2 3_666
O4 H4 O5 0.82 2.30 2.978(6) 140.4 4_675
O4 H4 O2 0.82 2.45 3.064(5) 131.8 2_655
C35 H35 O1 0.93 2.65 3.122(5) 112.2 .
C25 H25 O5 0.93 2.52 3.361(7) 150.4 2_646
O9 H9 O10 0.82 1.85 2.660(5) 167.9 3_767
O6 H1 O2 0.82 1.81 2.630(4) 176.2 3_666
O4 H4 O5 0.82 2.30 2.978(6) 140.4 4_675
O4 H4 O2 0.82 2.45 3.064(5) 131.8 2_655
O4 H4 O2 0.82 2.45 3.064(5) 131.8 2_655
O4 H4 O5 0.82 2.30 2.978(6) 140.4 4_675
O6 H1 O2 0.82 1.81 2.630(4) 176.2 3_666
O9 H9 O10 0.82 1.85 2.660(5) 167.9 3_767
C25 H25 O5 0.93 2.52 3.361(7) 150.4 2_646
C35 H35 O1 0.93 2.65 3.122(5) 112.2 .

_refine_diff_density_max         0.501
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.087

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

data_493-21Cd
_database_code_depnum_ccdc_archive 'CCDC 2074243'
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H34 Cd2 N4 O14'
_chemical_formula_weight         1103.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

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

_cell_length_a                   10.1990(4)
_cell_length_b                   24.4057(16)
_cell_length_c                   16.6681(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.928(6)
_cell_angle_gamma                90
_cell_volume                     4126.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14927
_cell_measurement_theta_min      3.622
_cell_measurement_theta_max      64.995

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   0.318
_exptl_transmission_factor_max   0.374
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    8.936
_shelx_estimated_absorpt_T_min   0.282
_shelx_estimated_absorpt_T_max   0.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.282
_exptl_absorpt_correction_T_max  0.440
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14927
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.622
_diffrn_reflns_theta_max         64.995
_diffrn_reflns_theta_full        64.995
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7003
_reflns_number_gt                5225
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+27.7367P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7003
_refine_ls_number_parameters     604
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.1813
_refine_ls_wR_factor_gt          0.1642
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.65371(6) 0.16058(3) -0.09766(4) 0.0394(2) Uani 1 1 d . . . . .
Cd2 Cd 1.09009(6) 0.14780(3) 0.34256(5) 0.0432(2) Uani 1 1 d . . . . .
N1 N 0.6584(7) 0.1006(3) 0.0122(5) 0.045(2) Uani 1 1 d . . . . .
N2 N 0.6418(7) 0.0709(3) -0.1467(5) 0.0440(19) Uani 1 1 d . . . . .
N3 N 1.1106(8) 0.0593(4) 0.3881(6) 0.056(2) Uani 1 1 d . . . . .
N4 N 1.0548(9) 0.0884(4) 0.2315(6) 0.064(3) Uani 1 1 d . . . . .
O1 O 0.8106(6) 0.2248(3) -0.0510(4) 0.0506(18) Uani 1 1 d . . . . .
O2 O 0.9033(7) 0.1475(3) -0.0775(6) 0.074(3) Uani 1 1 d . . . . .
O3 O 1.3855(7) 0.1599(3) -0.1228(4) 0.0485(17) Uani 1 1 d . . . . .
O4 O 1.5092(6) 0.2145(3) -0.0407(4) 0.0488(17) Uani 1 1 d . . . . .
O5 O 0.7888(9) 0.4511(3) 0.1790(5) 0.070(2) Uani 1 1 d . . . . .
H5 H 0.7949 0.4845 0.1757 0.106 Uiso 1 1 calc R U . . .
O6 O 0.9341(10) 0.4553(3) 0.0900(5) 0.075(3) Uani 1 1 d . . . . .
O7 O 0.8485(6) 0.1454(3) 0.3446(5) 0.056(2) Uani 1 1 d . . . . .
O8 O 0.9396(6) 0.2134(3) 0.2889(4) 0.0499(17) Uani 1 1 d . . . . .
O9 O 0.3566(7) 0.1410(3) 0.3585(5) 0.065(2) Uani 1 1 d . . . . .
O10 O 0.2367(6) 0.1987(3) 0.2823(5) 0.0560(19) Uani 1 1 d . . . . .
O11 O 0.6249(6) 0.1984(3) -0.2247(4) 0.0523(18) Uani 1 1 d . . . . .
H1W H 0.5697 0.2241 -0.2210 0.063 Uiso 1 1 d R U . . .
H2W H 0.6597 0.2300 -0.2224 0.063 Uiso 1 1 d R U . . .
O12 O 1.1326(6) 0.1862(3) 0.4702(4) 0.0483(16) Uani 1 1 d . . . . .
H3W H 1.1855 0.2123 0.4638 0.058 Uiso 1 1 d R U . . .
H4W H 1.0939 0.2170 0.4668 0.058 Uiso 1 1 d R U . . .
O13 O 0.5247(11) 0.0683(4) 0.4309(6) 0.106(4) Uani 1 1 d . . . . .
H5W H 0.4988 0.0612 0.4766 0.127 Uiso 1 1 d R U . . .
H6W H 0.4718 0.0915 0.4074 0.127 Uiso 1 1 d R U . . .
O14 O 0.7934(14) 0.5513(5) 0.1611(8) 0.143(5) Uani 1 1 d . . . . .
H8W H 0.7477 0.5804 0.1601 0.172 Uiso 1 1 d R U . . .
H7W H 0.8448 0.5665 0.1311 0.172 Uiso 1 1 d R U . . .
C1 C 0.9109(9) 0.1952(4) -0.0524(6) 0.042(2) Uani 1 1 d . . . . .
C2 C 1.0421(8) 0.2181(3) -0.0222(5) 0.0316(19) Uani 1 1 d . . . . .
C3 C 1.1535(8) 0.1982(4) -0.0558(5) 0.0336(19) Uani 1 1 d . . . . .
H3 H 1.1423 0.1698 -0.0931 0.040 Uiso 1 1 calc R U . . .
C4 C 1.2788(8) 0.2187(4) -0.0364(5) 0.0344(19) Uani 1 1 d . . . . .
C5 C 1.3970(8) 0.1953(4) -0.0715(6) 0.040(2) Uani 1 1 d . . . . .
C6 C 1.2930(9) 0.2619(5) 0.0189(6) 0.048(3) Uani 1 1 d . . . . .
H6 H 1.3753 0.2780 0.0309 0.058 Uiso 1 1 calc R U . . .
C7 C 1.1886(9) 0.2807(4) 0.0551(6) 0.046(2) Uani 1 1 d . . . . .
H7 H 1.2021 0.3079 0.0942 0.055 Uiso 1 1 calc R U . . .
C8 C 1.0604(8) 0.2600(4) 0.0351(6) 0.038(2) Uani 1 1 d . . . . .
C9 C 0.9568(8) 0.2850(4) 0.0801(5) 0.035(2) Uani 1 1 d . . . . .
C10 C 0.9528(9) 0.3419(4) 0.0837(6) 0.039(2) Uani 1 1 d . . . . .
H10 H 1.0069 0.3626 0.0539 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8676(9) 0.3681(4) 0.1322(6) 0.040(2) Uani 1 1 d . . . . .
C12 C 0.8660(10) 0.4285(4) 0.1333(7) 0.050(2) Uani 1 1 d . . . . .
C13 C 0.7884(9) 0.3378(4) 0.1772(6) 0.041(2) Uani 1 1 d . . . . .
H13 H 0.7343 0.3554 0.2107 0.050 Uiso 1 1 calc R U . . .
C14 C 0.7888(8) 0.2801(4) 0.1729(5) 0.035(2) Uani 1 1 d . . . . .
C15 C 0.8742(8) 0.2553(4) 0.1242(5) 0.0346(19) Uani 1 1 d . . . . .
H15 H 0.8758 0.2172 0.1212 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6850(8) 0.2510(4) 0.2138(5) 0.034(2) Uani 1 1 d . . . . .
C17 C 0.7042(8) 0.2097(4) 0.2727(5) 0.034(2) Uani 1 1 d . . . . .
C18 C 0.8393(8) 0.1887(4) 0.3033(6) 0.036(2) Uani 1 1 d . . . . .
C19 C 0.5948(8) 0.1875(4) 0.3043(6) 0.035(2) Uani 1 1 d . . . . .
H19 H 0.6076 0.1603 0.3434 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4668(8) 0.2047(4) 0.2795(6) 0.042(2) Uani 1 1 d . . . . .
C21 C 0.3474(9) 0.1798(4) 0.3096(6) 0.043(2) Uani 1 1 d . . . . .
C22 C 0.4495(9) 0.2451(4) 0.2201(6) 0.049(3) Uani 1 1 d . . . . .
H22 H 0.3651 0.2567 0.2013 0.058 Uiso 1 1 calc R U . . .
C23 C 0.5574(9) 0.2677(5) 0.1894(6) 0.053(3) Uani 1 1 d . . . . .
H23 H 0.5441 0.2952 0.1507 0.063 Uiso 1 1 calc R U . . .
C24 C 0.6629(10) 0.1154(5) 0.0884(8) 0.060(3) Uani 1 1 d . . . . .
H24 H 0.6588 0.1526 0.1001 0.073 Uiso 1 1 calc R U . . .
C25 C 0.6736(12) 0.0786(6) 0.1522(8) 0.074(4) Uani 1 1 d . . . . .
H25 H 0.6771 0.0904 0.2055 0.088 Uiso 1 1 calc R U . . .
C26 C 0.6788(10) 0.0240(6) 0.1333(8) 0.070(4) Uani 1 1 d . . . . .
H26 H 0.6865 -0.0018 0.1746 0.084 Uiso 1 1 calc R U . . .
C27 C 0.6730(9) 0.0065(5) 0.0545(8) 0.055(3) Uani 1 1 d . . . . .
C28 C 0.6640(8) 0.0465(4) -0.0059(7) 0.046(2) Uani 1 1 d . . . . .
C29 C 0.6778(11) -0.0499(5) 0.0318(10) 0.068(4) Uani 1 1 d . . . . .
H29 H 0.6871 -0.0765 0.0718 0.082 Uiso 1 1 calc R U . . .
C30 C 0.6692(11) -0.0651(5) -0.0450(11) 0.077(4) Uani 1 1 d . . . . .
H30 H 0.6711 -0.1021 -0.0581 0.092 Uiso 1 1 calc R U . . .
C31 C 0.6571(9) -0.0244(4) -0.1082(8) 0.057(3) Uani 1 1 d . . . . .
C32 C 0.6550(9) 0.0313(4) -0.0900(7) 0.047(2) Uani 1 1 d . . . . .
C33 C 0.6433(11) -0.0379(5) -0.1911(10) 0.074(4) Uani 1 1 d . . . . .
H33 H 0.6453 -0.0744 -0.2070 0.088 Uiso 1 1 calc R U . . .
C34 C 0.6273(11) 0.0025(6) -0.2475(9) 0.071(4) Uani 1 1 d . . . . .
H34 H 0.6149 -0.0064 -0.3020 0.085 Uiso 1 1 calc R U . . .
C35 C 0.6294(9) 0.0567(5) -0.2235(7) 0.055(3) Uani 1 1 d . . . . .
H35 H 0.6218 0.0841 -0.2626 0.065 Uiso 1 1 calc R U . . .
C36 C 1.1460(13) 0.0443(6) 0.4631(11) 0.088(5) Uani 1 1 d . . . . .
H36 H 1.1637 0.0715 0.5018 0.106 Uiso 1 1 calc R U . . .
C37 C 1.1587(18) -0.0115(8) 0.4883(13) 0.118(6) Uani 1 1 d . U . . .
H37 H 1.1856 -0.0213 0.5413 0.141 Uiso 1 1 calc R U . . .
C38 C 1.1288(17) -0.0492(7) 0.4296(12) 0.106(5) Uani 1 1 d . U . . .
H38 H 1.1372 -0.0859 0.4441 0.127 Uiso 1 1 calc R U . . .
C39 C 1.0883(14) -0.0381(6) 0.3529(11) 0.085(4) Uani 1 1 d . U . . .
C40 C 1.0833(11) 0.0186(5) 0.3324(9) 0.063(3) Uani 1 1 d . U . . .
C41 C 1.0570(15) -0.0764(6) 0.2857(12) 0.093(4) Uani 1 1 d . U . . .
H41 H 1.0600 -0.1137 0.2967 0.112 Uiso 1 1 calc R U . . .
C42 C 1.0259(16) -0.0611(8) 0.2128(12) 0.107(5) Uani 1 1 d . U . . .
H42 H 1.0045 -0.0881 0.1744 0.128 Uiso 1 1 calc R U . . .
C43 C 1.0217(12) -0.0061(6) 0.1866(10) 0.078(4) Uani 1 1 d . U . . .
C44 C 1.0508(10) 0.0354(6) 0.2496(8) 0.066(4) Uani 1 1 d . . . . .
C45 C 0.9985(13) 0.0133(7) 0.1123(10) 0.086(4) Uani 1 1 d . U . . .
H45 H 0.9772 -0.0120 0.0712 0.104 Uiso 1 1 calc R U . . .
C46 C 1.0030(14) 0.0654(7) 0.0913(10) 0.094(5) Uani 1 1 d . U . . .
H46 H 0.9879 0.0764 0.0378 0.113 Uiso 1 1 calc R U . . .
C47 C 1.0319(11) 0.1037(7) 0.1542(7) 0.078(4) Uani 1 1 d . . . . .
H47 H 1.0351 0.1407 0.1415 0.094 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.258(6) 1_455 ?
Cd1 O11 2.300(7) . ?
Cd1 O1 2.317(6) . ?
Cd1 N2 2.336(8) . ?
Cd1 N1 2.340(9) . ?
Cd1 O2 2.553(7) . ?
Cd2 O10 2.258(7) 1_655 ?
Cd2 N3 2.291(9) . ?
Cd2 O12 2.323(6) . ?
Cd2 O8 2.332(6) . ?
Cd2 N4 2.351(9) . ?
Cd2 O7 2.469(6) . ?
Cd2 C18 2.761(9) . ?
N1 C24 1.317(14) . ?
N1 C28 1.358(12) . ?
N2 C35 1.318(13) . ?
N2 C32 1.348(13) . ?
N3 C36 1.317(17) . ?
N3 C40 1.369(14) . ?
N4 C44 1.328(16) . ?
N4 C47 1.338(16) . ?
O1 C1 1.254(11) . ?
O2 C1 1.235(12) . ?
O3 C5 1.214(12) . ?
O4 C5 1.293(11) . ?
O4 Cd1 2.258(6) 1_655 ?
O5 C12 1.276(11) . ?
O5 H5 0.8200 . ?
O6 C12 1.239(12) . ?
O7 C18 1.260(11) . ?
O8 C18 1.233(10) . ?
O9 C21 1.246(12) . ?
O10 C21 1.260(12) . ?
O10 Cd2 2.258(7) 1_455 ?
O11 H1W 0.8503 . ?
O11 H2W 0.8500 . ?
O12 H3W 0.8501 . ?
O12 H4W 0.8503 . ?
O13 H5W 0.8500 . ?
O13 H6W 0.8502 . ?
O14 H8W 0.8498 . ?
O14 H7W 0.8467 . ?
C1 C2 1.490(11) . ?
C2 C8 1.398(12) . ?
C2 C3 1.404(11) . ?
C3 C4 1.378(12) . ?
C3 H3 0.9300 . ?
C4 C6 1.398(13) . ?
C4 C5 1.505(12) . ?
C6 C7 1.357(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.410(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.489(12) . ?
C9 C15 1.380(12) . ?
C9 C10 1.389(12) . ?
C10 C11 1.401(12) . ?
C10 H10 0.9300 . ?
C11 C13 1.374(13) . ?
C11 C12 1.474(14) . ?
C13 C14 1.410(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(12) . ?
C14 C16 1.496(11) . ?
C15 H15 0.9300 . ?
C16 C23 1.384(12) . ?
C16 C17 1.407(12) . ?
C17 C19 1.392(12) . ?
C17 C18 1.509(12) . ?
C19 C20 1.393(12) . ?
C19 H19 0.9300 . ?
C20 C22 1.395(14) . ?
C20 C21 1.494(12) . ?
C22 C23 1.376(13) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.388(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.371(18) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.398(15) . ?
C27 C29 1.430(16) . ?
C28 C32 1.444(15) . ?
C29 C30 1.327(18) . ?
C29 H29 0.9300 . ?
C30 C31 1.444(18) . ?
C30 H30 0.9300 . ?
C31 C32 1.394(13) . ?
C31 C33 1.413(18) . ?
C33 C34 1.361(19) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(16) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.43(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.35(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.33(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.426(18) . ?
C39 C41 1.47(2) . ?
C40 C44 1.444(18) . ?
C41 C42 1.28(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.41(2) . ?
C42 H42 0.9300 . ?
C43 C45 1.32(2) . ?
C43 C44 1.468(16) . ?
C45 C46 1.32(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.412(19) . ?
C46 H46 0.9300 . ?
C47 H47 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 Cd1 O11 97.3(2) 1_455 . ?
O4 Cd1 O1 85.6(2) 1_455 . ?
O11 Cd1 O1 93.2(3) . . ?
O4 Cd1 N2 132.9(2) 1_455 . ?
O11 Cd1 N2 93.2(3) . . ?
O1 Cd1 N2 139.5(2) . . ?
O4 Cd1 N1 89.8(3) 1_455 . ?
O11 Cd1 N1 164.0(3) . . ?
O1 Cd1 N1 101.7(3) . . ?
N2 Cd1 N1 71.6(3) . . ?
O4 Cd1 O2 134.6(2) 1_455 . ?
O11 Cd1 O2 101.7(3) . . ?
O1 Cd1 O2 52.8(2) . . ?
N2 Cd1 O2 86.8(2) . . ?
N1 Cd1 O2 83.1(3) . . ?
O10 Cd2 N3 128.6(3) 1_655 . ?
O10 Cd2 O12 96.6(3) 1_655 . ?
N3 Cd2 O12 94.3(3) . . ?
O10 Cd2 O8 83.8(2) 1_655 . ?
N3 Cd2 O8 143.9(3) . . ?
O12 Cd2 O8 97.4(2) . . ?
O10 Cd2 N4 92.5(3) 1_655 . ?
N3 Cd2 N4 71.4(4) . . ?
O12 Cd2 N4 165.7(3) . . ?
O8 Cd2 N4 94.6(3) . . ?
O10 Cd2 O7 136.7(2) 1_655 . ?
N3 Cd2 O7 91.7(3) . . ?
O12 Cd2 O7 95.1(3) . . ?
O8 Cd2 O7 53.4(2) . . ?
N4 Cd2 O7 85.6(3) . . ?
O10 Cd2 C18 109.6(3) 1_655 . ?
N3 Cd2 C18 118.0(3) . . ?
O12 Cd2 C18 98.7(2) . . ?
O8 Cd2 C18 26.3(2) . . ?
N4 Cd2 C18 88.5(3) . . ?
O7 Cd2 C18 27.2(2) . . ?
C24 N1 C28 118.9(10) . . ?
C24 N1 Cd1 125.4(8) . . ?
C28 N1 Cd1 115.6(7) . . ?
C35 N2 C32 119.1(9) . . ?
C35 N2 Cd1 125.5(7) . . ?
C32 N2 Cd1 115.3(7) . . ?
C36 N3 C40 117.3(11) . . ?
C36 N3 Cd2 125.8(9) . . ?
C40 N3 Cd2 116.9(8) . . ?
C44 N4 C47 119.0(11) . . ?
C44 N4 Cd2 115.2(8) . . ?
C47 N4 Cd2 125.7(9) . . ?
C1 O1 Cd1 98.0(6) . . ?
C1 O2 Cd1 87.3(6) . . ?
C5 O4 Cd1 102.2(6) . 1_655 ?
C12 O5 H5 109.5 . . ?
C18 O7 Cd2 89.4(5) . . ?
C18 O8 Cd2 96.7(6) . . ?
C21 O10 Cd2 104.3(6) . 1_455 ?
Cd1 O11 H1W 104.6 . . ?
Cd1 O11 H2W 108.1 . . ?
H1W O11 H2W 66.5 . . ?
Cd2 O12 H3W 104.5 . . ?
Cd2 O12 H4W 104.8 . . ?
H3W O12 H4W 67.8 . . ?
H5W O13 H6W 107.8 . . ?
H8W O14 H7W 89.6 . . ?
O2 C1 O1 121.8(9) . . ?
O2 C1 C2 119.4(9) . . ?
O1 C1 C2 118.8(8) . . ?
C8 C2 C3 117.9(8) . . ?
C8 C2 C1 123.9(8) . . ?
C3 C2 C1 118.1(8) . . ?
C4 C3 C2 123.4(8) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C3 C4 C6 117.3(8) . . ?
C3 C4 C5 122.1(8) . . ?
C6 C4 C5 120.6(8) . . ?
O3 C5 O4 123.7(8) . . ?
O3 C5 C4 121.4(8) . . ?
O4 C5 C4 114.8(9) . . ?
C7 C6 C4 121.0(9) . . ?
C7 C6 H6 119.5 . . ?
C4 C6 H6 119.5 . . ?
C6 C7 C8 121.6(9) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C2 C8 C7 118.6(8) . . ?
C2 C8 C9 126.4(8) . . ?
C7 C8 C9 115.0(8) . . ?
C15 C9 C10 118.7(8) . . ?
C15 C9 C8 123.7(8) . . ?
C10 C9 C8 117.3(8) . . ?
C9 C10 C11 120.3(8) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C13 C11 C10 120.2(9) . . ?
C13 C11 C12 121.6(9) . . ?
C10 C11 C12 118.2(8) . . ?
O6 C12 O5 122.6(10) . . ?
O6 C12 C11 120.8(9) . . ?
O5 C12 C11 116.6(9) . . ?
C11 C13 C14 120.3(8) . . ?
C11 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 118.1(8) . . ?
C15 C14 C16 125.1(8) . . ?
C13 C14 C16 116.4(8) . . ?
C9 C15 C14 122.4(8) . . ?
C9 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C23 C16 C17 118.3(8) . . ?
C23 C16 C14 114.5(8) . . ?
C17 C16 C14 127.2(8) . . ?
C19 C17 C16 119.0(8) . . ?
C19 C17 C18 118.6(8) . . ?
C16 C17 C18 122.4(8) . . ?
O8 C18 O7 120.0(8) . . ?
O8 C18 C17 121.0(8) . . ?
O7 C18 C17 119.0(8) . . ?
O8 C18 Cd2 57.0(5) . . ?
O7 C18 Cd2 63.4(4) . . ?
C17 C18 Cd2 173.9(6) . . ?
C20 C19 C17 122.2(9) . . ?
C20 C19 H19 118.9 . . ?
C17 C19 H19 118.9 . . ?
C19 C20 C22 118.0(8) . . ?
C19 C20 C21 123.3(9) . . ?
C22 C20 C21 118.6(8) . . ?
O9 C21 O10 121.3(9) . . ?
O9 C21 C20 121.3(9) . . ?
O10 C21 C20 117.4(9) . . ?
C23 C22 C20 120.0(8) . . ?
C23 C22 H22 120.0 . . ?
C20 C22 H22 120.0 . . ?
C22 C23 C16 122.4(9) . . ?
C22 C23 H23 118.8 . . ?
C16 C23 H23 118.8 . . ?
N1 C24 C25 123.6(12) . . ?
N1 C24 H24 118.2 . . ?
C25 C24 H24 118.2 . . ?
C26 C25 C24 117.0(13) . . ?
C26 C25 H25 121.5 . . ?
C24 C25 H25 121.5 . . ?
C25 C26 C27 121.5(12) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C28 117.7(11) . . ?
C26 C27 C29 123.5(12) . . ?
C28 C27 C29 118.8(12) . . ?
N1 C28 C27 121.3(11) . . ?
N1 C28 C32 117.7(9) . . ?
C27 C28 C32 120.9(10) . . ?
C30 C29 C27 121.6(12) . . ?
C30 C29 H29 119.2 . . ?
C27 C29 H29 119.2 . . ?
C29 C30 C31 120.2(11) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C33 116.0(12) . . ?
C32 C31 C30 121.0(12) . . ?
C33 C31 C30 123.0(11) . . ?
N2 C32 C31 123.3(11) . . ?
N2 C32 C28 119.3(9) . . ?
C31 C32 C28 117.4(11) . . ?
C34 C33 C31 120.0(11) . . ?
C34 C33 H33 120.0 . . ?
C31 C33 H33 120.0 . . ?
C33 C34 C35 119.7(12) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
N2 C35 C34 121.9(12) . . ?
N2 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
N3 C36 C37 123.6(16) . . ?
N3 C36 H36 118.2 . . ?
C37 C36 H36 118.2 . . ?
C38 C37 C36 115.4(18) . . ?
C38 C37 H37 122.3 . . ?
C36 C37 H37 122.3 . . ?
C39 C38 C37 125.5(18) . . ?
C39 C38 H38 117.3 . . ?
C37 C38 H38 117.3 . . ?
C38 C39 C40 115.4(15) . . ?
C38 C39 C41 128.7(16) . . ?
C40 C39 C41 115.8(15) . . ?
N3 C40 C39 122.7(14) . . ?
N3 C40 C44 117.0(11) . . ?
C39 C40 C44 120.3(13) . . ?
C42 C41 C39 123.5(16) . . ?
C42 C41 H41 118.3 . . ?
C39 C41 H41 118.3 . . ?
C41 C42 C43 124.7(17) . . ?
C41 C42 H42 117.7 . . ?
C43 C42 H42 117.7 . . ?
C45 C43 C42 128.8(16) . . ?
C45 C43 C44 115.2(14) . . ?
C42 C43 C44 115.9(16) . . ?
N4 C44 C40 119.0(10) . . ?
N4 C44 C43 121.1(13) . . ?
C40 C44 C43 119.8(13) . . ?
C46 C45 C43 125.7(15) . . ?
C46 C45 H45 117.2 . . ?
C43 C45 H45 117.2 . . ?
C45 C46 C47 116.8(16) . . ?
C45 C46 H46 121.6 . . ?
C47 C46 H46 121.6 . . ?
N4 C47 C46 122.1(16) . . ?
N4 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?

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 C1 O1 -2.5(10) . . . . ?
Cd1 O2 C1 C2 176.9(8) . . . . ?
Cd1 O1 C1 O2 2.7(12) . . . . ?
Cd1 O1 C1 C2 -176.7(7) . . . . ?
O2 C1 C2 C8 -153.0(10) . . . . ?
O1 C1 C2 C8 26.4(14) . . . . ?
O2 C1 C2 C3 29.9(14) . . . . ?
O1 C1 C2 C3 -150.7(9) . . . . ?
C8 C2 C3 C4 -1.4(13) . . . . ?
C1 C2 C3 C4 175.9(9) . . . . ?
C2 C3 C4 C6 -0.9(14) . . . . ?
C2 C3 C4 C5 178.1(8) . . . . ?
Cd1 O4 C5 O3 -5.1(10) 1_655 . . . ?
Cd1 O4 C5 C4 172.5(6) 1_655 . . . ?
C3 C4 C5 O3 5.2(14) . . . . ?
C6 C4 C5 O3 -175.8(9) . . . . ?
C3 C4 C5 O4 -172.5(8) . . . . ?
C6 C4 C5 O4 6.5(13) . . . . ?
C3 C4 C6 C7 3.7(15) . . . . ?
C5 C4 C6 C7 -175.3(9) . . . . ?
C4 C6 C7 C8 -4.1(16) . . . . ?
C3 C2 C8 C7 1.1(13) . . . . ?
C1 C2 C8 C7 -176.0(9) . . . . ?
C3 C2 C8 C9 -177.4(9) . . . . ?
C1 C2 C8 C9 5.5(15) . . . . ?
C6 C7 C8 C2 1.6(15) . . . . ?
C6 C7 C8 C9 -179.7(9) . . . . ?
C2 C8 C9 C15 53.8(14) . . . . ?
C7 C8 C9 C15 -124.8(10) . . . . ?
C2 C8 C9 C10 -132.7(10) . . . . ?
C7 C8 C9 C10 48.7(12) . . . . ?
C15 C9 C10 C11 0.9(14) . . . . ?
C8 C9 C10 C11 -173.0(8) . . . . ?
C9 C10 C11 C13 0.7(15) . . . . ?
C9 C10 C11 C12 -179.3(9) . . . . ?
C13 C11 C12 O6 -177.1(10) . . . . ?
C10 C11 C12 O6 2.9(16) . . . . ?
C13 C11 C12 O5 1.0(16) . . . . ?
C10 C11 C12 O5 -179.0(9) . . . . ?
C10 C11 C13 C14 -2.2(15) . . . . ?
C12 C11 C13 C14 177.8(9) . . . . ?
C11 C13 C14 C15 2.1(14) . . . . ?
C11 C13 C14 C16 -170.8(8) . . . . ?
C10 C9 C15 C14 -1.0(14) . . . . ?
C8 C9 C15 C14 172.5(8) . . . . ?
C13 C14 C15 C9 -0.5(14) . . . . ?
C16 C14 C15 C9 171.8(8) . . . . ?
C15 C14 C16 C23 -117.6(10) . . . . ?
C13 C14 C16 C23 54.7(12) . . . . ?
C15 C14 C16 C17 62.4(13) . . . . ?
C13 C14 C16 C17 -125.2(10) . . . . ?
C23 C16 C17 C19 -0.3(13) . . . . ?
C14 C16 C17 C19 179.7(8) . . . . ?
C23 C16 C17 C18 180.0(9) . . . . ?
C14 C16 C17 C18 0.0(14) . . . . ?
Cd2 O8 C18 O7 7.1(10) . . . . ?
Cd2 O8 C18 C17 -173.2(7) . . . . ?
Cd2 O7 C18 O8 -6.7(9) . . . . ?
Cd2 O7 C18 C17 173.7(7) . . . . ?
C19 C17 C18 O8 -166.5(9) . . . . ?
C16 C17 C18 O8 13.2(14) . . . . ?
C19 C17 C18 O7 13.1(13) . . . . ?
C16 C17 C18 O7 -167.2(9) . . . . ?
C16 C17 C19 C20 0.1(13) . . . . ?
C18 C17 C19 C20 179.9(8) . . . . ?
C17 C19 C20 C22 0.8(14) . . . . ?
C17 C19 C20 C21 177.1(9) . . . . ?
Cd2 O10 C21 O9 0.5(12) 1_455 . . . ?
Cd2 O10 C21 C20 178.8(7) 1_455 . . . ?
C19 C20 C21 O9 -1.3(15) . . . . ?
C22 C20 C21 O9 175.0(10) . . . . ?
C19 C20 C21 O10 -179.7(9) . . . . ?
C22 C20 C21 O10 -3.4(14) . . . . ?
C19 C20 C22 C23 -1.6(15) . . . . ?
C21 C20 C22 C23 -178.1(10) . . . . ?
C20 C22 C23 C16 1.5(17) . . . . ?
C17 C16 C23 C22 -0.6(16) . . . . ?
C14 C16 C23 C22 179.5(10) . . . . ?
C28 N1 C24 C25 0.2(15) . . . . ?
Cd1 N1 C24 C25 -176.0(8) . . . . ?
N1 C24 C25 C26 -0.4(17) . . . . ?
C24 C25 C26 C27 -0.4(17) . . . . ?
C25 C26 C27 C28 1.2(16) . . . . ?
C25 C26 C27 C29 -179.9(11) . . . . ?
C24 N1 C28 C27 0.7(13) . . . . ?
Cd1 N1 C28 C27 177.2(6) . . . . ?
C24 N1 C28 C32 178.2(8) . . . . ?
Cd1 N1 C28 C32 -5.3(10) . . . . ?
C26 C27 C28 N1 -1.4(14) . . . . ?
C29 C27 C28 N1 179.6(9) . . . . ?
C26 C27 C28 C32 -178.8(9) . . . . ?
C29 C27 C28 C32 2.2(14) . . . . ?
C26 C27 C29 C30 178.7(11) . . . . ?
C28 C27 C29 C30 -2.4(16) . . . . ?
C27 C29 C30 C31 1.1(18) . . . . ?
C29 C30 C31 C32 0.4(16) . . . . ?
C29 C30 C31 C33 -177.9(11) . . . . ?
C35 N2 C32 C31 0.4(14) . . . . ?
Cd1 N2 C32 C31 -176.7(7) . . . . ?
C35 N2 C32 C28 -177.9(8) . . . . ?
Cd1 N2 C32 C28 5.0(10) . . . . ?
C33 C31 C32 N2 -0.5(14) . . . . ?
C30 C31 C32 N2 -179.0(9) . . . . ?
C33 C31 C32 C28 177.8(8) . . . . ?
C30 C31 C32 C28 -0.6(13) . . . . ?
N1 C28 C32 N2 0.2(12) . . . . ?
C27 C28 C32 N2 177.7(8) . . . . ?
N1 C28 C32 C31 -178.2(8) . . . . ?
C27 C28 C32 C31 -0.7(13) . . . . ?
C32 C31 C33 C34 -0.9(15) . . . . ?
C30 C31 C33 C34 177.5(10) . . . . ?
C31 C33 C34 C35 2.4(17) . . . . ?
C32 N2 C35 C34 1.1(14) . . . . ?
Cd1 N2 C35 C34 177.9(7) . . . . ?
C33 C34 C35 N2 -2.5(17) . . . . ?
C40 N3 C36 C37 0.9(19) . . . . ?
Cd2 N3 C36 C37 -179.3(11) . . . . ?
N3 C36 C37 C38 -1(2) . . . . ?
C36 C37 C38 C39 -1(3) . . . . ?
C37 C38 C39 C40 3(3) . . . . ?
C37 C38 C39 C41 178.5(17) . . . . ?
C36 N3 C40 C39 1.7(16) . . . . ?
Cd2 N3 C40 C39 -178.1(9) . . . . ?
C36 N3 C40 C44 -177.1(10) . . . . ?
Cd2 N3 C40 C44 3.1(12) . . . . ?
C38 C39 C40 N3 -3.6(19) . . . . ?
C41 C39 C40 N3 -179.6(11) . . . . ?
C38 C39 C40 C44 175.1(12) . . . . ?
C41 C39 C40 C44 -0.8(17) . . . . ?
C38 C39 C41 C42 -175.8(17) . . . . ?
C40 C39 C41 C42 -1(2) . . . . ?
C39 C41 C42 C43 2(3) . . . . ?
C41 C42 C43 C45 175.5(16) . . . . ?
C41 C42 C43 C44 -2(2) . . . . ?
C47 N4 C44 C40 176.3(10) . . . . ?
Cd2 N4 C44 C40 -7.3(12) . . . . ?
C47 N4 C44 C43 -0.1(16) . . . . ?
Cd2 N4 C44 C43 176.4(8) . . . . ?
N3 C40 C44 N4 3.0(15) . . . . ?
C39 C40 C44 N4 -175.9(10) . . . . ?
N3 C40 C44 C43 179.4(10) . . . . ?
C39 C40 C44 C43 0.6(16) . . . . ?
C45 C43 C44 N4 -0.9(17) . . . . ?
C42 C43 C44 N4 177.3(12) . . . . ?
C45 C43 C44 C40 -177.3(11) . . . . ?
C42 C43 C44 C40 1.0(17) . . . . ?
C42 C43 C45 C46 -176.1(15) . . . . ?
C44 C43 C45 C46 2(2) . . . . ?
C43 C45 C46 C47 -2(2) . . . . ?
C44 N4 C47 C46 0.3(17) . . . . ?
Cd2 N4 C47 C46 -175.7(9) . . . . ?
C45 C46 C47 N4 0(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C37 H37 O14 0.93 2.30 3.21(2) 167.6 4_666
C25 H25 O14 0.93 2.41 3.165(19) 138.3 2_645
O14 H7W O13 0.85 1.77 2.559(17) 154.8 2_655
O14 H8W O7 0.85 1.86 2.710(14) 177.9 2_655
O13 H6W O9 0.85 1.82 2.668(13) 179.0 .
O13 H5W O6 0.85 2.10 2.953(12) 179.4 4_566
O12 H4W O4 0.85 1.88 2.729(9) 179.7 4_566
O12 H3W O1 0.85 2.03 2.877(9) 179.6 4_666
O11 H2W O10 0.85 1.91 2.756(10) 179.6 4_665
O11 H1W O8 0.85 2.04 2.889(9) 179.1 4_565
O5 H5 O14 0.82 1.65 2.465(13) 173.6 .
O5 H5 O14 0.82 1.65 2.465(13) 173.6 .
O11 H1W O8 0.85 2.04 2.889(9) 179.1 4_565
O11 H2W O10 0.85 1.91 2.756(10) 179.6 4_665
O12 H3W O1 0.85 2.03 2.877(9) 179.6 4_666
O12 H4W O4 0.85 1.88 2.729(9) 179.7 4_566
O13 H5W O6 0.85 2.10 2.953(12) 179.4 4_566
O13 H6W O9 0.85 1.82 2.668(13) 179.0 .
O14 H8W O7 0.85 1.86 2.710(14) 177.9 2_655
O14 H7W O13 0.85 1.77 2.559(17) 154.8 2_655
C25 H25 O14 0.93 2.41 3.165(19) 138.3 2_645
C37 H37 O14 0.93 2.30 3.21(2) 167.6 4_666
O5 H5 O14 0.82 1.65 2.465(13) 173.6 .
O11 H1W O8 0.85 2.04 2.889(9) 179.1 4_565
O11 H2W O10 0.85 1.91 2.756(10) 179.6 4_665
O12 H3W O1 0.85 2.03 2.877(9) 179.6 4_666
O12 H4W O4 0.85 1.88 2.729(9) 179.7 4_566
O13 H5W O6 0.85 2.10 2.953(12) 179.4 4_566
O13 H6W O9 0.85 1.82 2.668(13) 179.0 .
O14 H8W O7 0.85 1.86 2.710(14) 177.9 2_655
O14 H7W O13 0.85 1.77 2.559(17) 154.8 2_655
C25 H25 O14 0.93 2.41 3.165(19) 138.3 2_645
C37 H37 O14 0.93 2.30 3.21(2) 167.6 4_666
C46 H46 O2 0.93 2.67 3.52(2) 152.7 .

_refine_diff_density_max         2.113
_refine_diff_density_min         -1.765
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_491-8Zn
_database_code_depnum_ccdc_archive 'CCDC 2074247'
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H26 N3 O12 Zn2'
_chemical_formula_weight         847.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.4652(6)
_cell_length_b                   11.7598(8)
_cell_length_c                   16.0836(12)
_cell_angle_alpha                80.794(6)
_cell_angle_beta                 70.018(6)
_cell_angle_gamma                74.640(5)
_cell_volume                     1959.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12978
_cell_measurement_theta_min      4.212
_cell_measurement_theta_max      70.134

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             862
_exptl_transmission_factor_min   0.654
_exptl_transmission_factor_max   0.662
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.060
_shelx_estimated_absorpt_T_min   0.649
_shelx_estimated_absorpt_T_max   0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12978
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.212
_diffrn_reflns_theta_max         70.134
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7220
_reflns_number_gt                4977
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0843P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7220
_refine_ls_number_parameters     503
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1694
_refine_ls_wR_factor_gt          0.1491
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.57244(5) 0.34784(5) 1.47348(4) 0.02937(17) Uani 1 1 d . . . . .
Zn2 Zn 0.61743(5) 1.05007(5) 0.96805(4) 0.03085(17) Uani 1 1 d . . . . .
N1 N 0.7283(3) 0.2180(3) 1.4852(3) 0.0340(8) Uani 1 1 d . . . . .
N2 N 0.7940(3) 1.0759(4) 0.8944(3) 0.0373(9) Uani 1 1 d . . . . .
N3 N 1.4223(5) 1.0926(6) 0.6197(5) 0.090(2) Uani 1 1 d . . . . .
O1 O 0.6596(3) 0.4685(3) 1.3973(2) 0.0345(7) Uani 1 1 d . . . . .
O2 O 0.5024(3) 0.6283(3) 1.3993(2) 0.0416(8) Uani 1 1 d . . . . .
O3 O 0.6678(3) 0.9119(3) 1.0513(2) 0.0408(8) Uani 1 1 d . . . . .
O4 O 0.4954(3) 0.8350(3) 1.0971(2) 0.0437(8) Uani 1 1 d . . . . .
O5 O 1.2239(4) 0.7652(5) 0.8739(3) 0.0759(14) Uani 1 1 d . . . . .
O6 O 1.1955(3) 0.7778(4) 0.7425(2) 0.0578(11) Uani 1 1 d . . . . .
H6 H 1.2724 0.7742 0.7232 0.087 Uiso 1 1 calc R U . . .
O7 O 0.6239(3) 0.9238(3) 0.8887(2) 0.0435(8) Uani 1 1 d . . . . .
O8 O 0.4553(3) 0.8433(3) 0.9306(2) 0.0453(8) Uani 1 1 d . . . . .
O9 O 0.5958(4) 0.6292(4) 0.5560(2) 0.0574(10) Uani 1 1 d . . . . .
O10 O 0.4318(3) 0.7442(4) 0.6388(2) 0.0557(10) Uani 1 1 d . . . . .
C1 C 0.6097(4) 0.5629(4) 1.3623(3) 0.0297(9) Uani 1 1 d . . . . .
C2 C 0.6786(4) 0.6018(4) 1.2693(3) 0.0318(9) Uani 1 1 d . . . . .
C3 C 0.6175(4) 0.6949(4) 1.2231(3) 0.0343(10) Uani 1 1 d . . . . .
H3 H 0.5355 0.7358 1.2518 0.041 Uiso 1 1 calc R U . . .
C4 C 0.6760(4) 0.7277(4) 1.1358(3) 0.0320(9) Uani 1 1 d . . . . .
C5 C 0.6081(4) 0.8330(4) 1.0900(3) 0.0372(10) Uani 1 1 d . . . . .
C6 C 0.8003(4) 0.6653(4) 1.0910(3) 0.0319(9) Uani 1 1 d . . . . .
C7 C 0.8614(4) 0.5740(4) 1.1383(3) 0.0397(11) Uani 1 1 d . . . . .
H7 H 0.9439 0.5333 1.1103 0.048 Uiso 1 1 calc R U . . .
C8 C 0.8018(4) 0.5423(4) 1.2266(3) 0.0367(10) Uani 1 1 d . . . . .
H8 H 0.8446 0.4811 1.2572 0.044 Uiso 1 1 calc R U . . .
C9 C 0.8577(4) 0.6904(4) 0.9941(3) 0.0309(9) Uani 1 1 d . . . . .
C10 C 0.9796(4) 0.7133(4) 0.9577(3) 0.0336(10) Uani 1 1 d . . . . .
H10 H 1.0281 0.7110 0.9942 0.040 Uiso 1 1 calc R U . . .
C11 C 1.0276(4) 0.7394(4) 0.8678(3) 0.0327(10) Uani 1 1 d . . . . .
C12 C 1.1602(4) 0.7608(5) 0.8296(3) 0.0433(12) Uani 1 1 d . . . . .
C13 C 0.9577(4) 0.7413(4) 0.8111(3) 0.0319(9) Uani 1 1 d . . . . .
H13 H 0.9915 0.7587 0.7504 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8367(4) 0.7167(4) 0.8467(3) 0.0303(9) Uani 1 1 d . . . . .
C15 C 0.7893(4) 0.6901(4) 0.9372(3) 0.0318(9) Uani 1 1 d . . . . .
H15 H 0.7098 0.6716 0.9607 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7617(4) 0.7178(4) 0.7863(3) 0.0317(9) Uani 1 1 d . . . . .
C17 C 0.6314(4) 0.7729(4) 0.8075(3) 0.0338(10) Uani 1 1 d . . . . .
C18 C 0.5653(4) 0.8516(4) 0.8823(3) 0.0336(10) Uani 1 1 d . . . . .
C19 C 0.5632(4) 0.7607(4) 0.7540(3) 0.0376(11) Uani 1 1 d . . . . .
H19 H 0.4758 0.7925 0.7702 0.045 Uiso 1 1 calc R U . . .
C20 C 0.6227(4) 0.7020(4) 0.6771(3) 0.0377(11) Uani 1 1 d . . . . .
C21 C 0.5462(5) 0.6905(5) 0.6208(3) 0.0405(11) Uani 1 1 d . . . . .
C22 C 0.7526(4) 0.6505(5) 0.6543(3) 0.0441(12) Uani 1 1 d . . . . .
H22 H 0.7939 0.6119 0.6024 0.053 Uiso 1 1 calc R U . . .
C23 C 0.8197(4) 0.6575(5) 0.7097(3) 0.0410(11) Uani 1 1 d . . . . .
H23 H 0.9059 0.6208 0.6953 0.049 Uiso 1 1 calc R U . . .
C24 C 0.8429(4) 0.2370(5) 1.4465(4) 0.0524(15) Uani 1 1 d . . . . .
H24 H 0.8518 0.3098 1.4157 0.063 Uiso 1 1 calc R U . . .
C25 C 0.9525(4) 0.1507(5) 1.4500(4) 0.0512(14) Uani 1 1 d . . . . .
H25 H 1.0325 0.1663 1.4201 0.061 Uiso 1 1 calc R U . . .
C26 C 0.9435(4) 0.0456(4) 1.4963(3) 0.0376(11) Uani 1 1 d . . . . .
C27 C 0.8211(5) 0.0303(6) 1.5374(6) 0.110(4) Uani 1 1 d . . . . .
H27 H 0.8080 -0.0394 1.5719 0.132 Uiso 1 1 calc R U . . .
C28 C 0.7190(5) 0.1165(6) 1.5282(5) 0.090(3) Uani 1 1 d . U . . .
H28 H 0.6382 0.1012 1.5543 0.108 Uiso 1 1 calc R U . . .
O11 O 0.9648(5) 0.3452(5) 0.5721(4) 0.122(2) Uani 1 1 d G . . . .
H2W H 0.9553 0.3456 0.5219 0.146 Uiso 1 1 d R U . . .
H1W H 0.9989 0.4031 0.5667 0.146 Uiso 1 1 d R U . . .
C29 C 0.8795(4) 1.0880(5) 0.9298(4) 0.0487(13) Uani 1 1 d . . . . .
H29 H 0.8553 1.0937 0.9906 0.058 Uiso 1 1 calc R U . . .
C30 C 1.0037(5) 1.0924(5) 0.8782(4) 0.0503(14) Uani 1 1 d . . . . .
H30 H 1.0610 1.1008 0.9049 0.060 Uiso 1 1 calc R U . . .
C31 C 1.0419(4) 1.0845(5) 0.7891(4) 0.0439(12) Uani 1 1 d . . . . .
C32 C 0.9514(5) 1.0736(6) 0.7524(4) 0.0610(17) Uani 1 1 d . . . . .
H32 H 0.9730 1.0688 0.6916 0.073 Uiso 1 1 calc R U . . .
C33 C 0.8296(5) 1.0699(6) 0.8074(3) 0.0566(16) Uani 1 1 d . . . . .
H33 H 0.7700 1.0629 0.7823 0.068 Uiso 1 1 calc R U . . .
C34 C 1.1735(5) 1.0878(5) 0.7299(4) 0.0509(14) Uani 1 1 d . . . . .
C35 C 1.2778(5) 1.0432(5) 0.7601(5) 0.0597(16) Uani 1 1 d . . . . .
H35 H 1.2673 1.0102 0.8180 0.072 Uiso 1 1 calc R U . . .
C36 C 1.3992(6) 1.0490(6) 0.7017(6) 0.081(2) Uani 1 1 d . . . . .
H36 H 1.4682 1.0196 0.7231 0.097 Uiso 1 1 calc R U . . .
C37 C 1.3216(7) 1.1398(10) 0.5917(6) 0.115(4) Uani 1 1 d . . . . .
H37 H 1.3352 1.1776 0.5350 0.138 Uiso 1 1 calc R U . . .
C38 C 1.1951(6) 1.1355(8) 0.6440(5) 0.088(3) Uani 1 1 d . . . . .
H38 H 1.1282 1.1643 0.6205 0.106 Uiso 1 1 calc R U . . .
O12 O 0.1117(4) 0.4983(5) 0.5617(4) 0.109(2) Uani 1 1 d G . . . .
H3W H 0.1752 0.5077 0.5735 0.130 Uiso 1 1 d R U . . .
H4W H 0.1867 0.4658 0.5314 0.130 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.967(3) . ?
Zn1 O2 1.964(3) 2_668 ?
Zn1 N1 2.062(4) . ?
Zn1 O9 2.080(4) 2_667 ?
Zn1 O10 2.269(4) 2_667 ?
Zn1 C21 2.511(4) 2_667 ?
Zn2 O8 2.023(3) 2_677 ?
Zn2 O3 2.025(3) . ?
Zn2 O4 2.036(3) 2_677 ?
Zn2 N2 2.041(3) . ?
Zn2 O7 2.079(3) . ?
Zn2 Zn2 3.0159(10) 2_677 ?
N1 C28 1.291(7) . ?
N1 C24 1.310(6) . ?
N2 C33 1.325(6) . ?
N2 C29 1.336(6) . ?
N3 C36 1.300(10) . ?
N3 C37 1.334(10) . ?
O1 C1 1.250(5) . ?
O2 C1 1.267(5) . ?
O2 Zn1 1.964(3) 2_668 ?
O3 C5 1.257(5) . ?
O4 C5 1.252(6) . ?
O4 Zn2 2.036(3) 2_677 ?
O5 C12 1.196(6) . ?
O6 C12 1.317(6) . ?
O6 H6 0.8200 . ?
O7 C18 1.250(5) . ?
O8 C18 1.255(5) . ?
O8 Zn2 2.023(3) 2_677 ?
O9 C21 1.244(6) . ?
O9 Zn1 2.080(4) 2_667 ?
O10 C21 1.250(6) . ?
O10 Zn1 2.269(4) 2_667 ?
C1 C2 1.494(6) . ?
C2 C8 1.387(6) . ?
C2 C3 1.390(6) . ?
C3 C4 1.375(6) . ?
C3 H3 0.9300 . ?
C4 C6 1.415(6) . ?
C4 C5 1.507(6) . ?
C6 C7 1.389(6) . ?
C6 C9 1.483(6) . ?
C7 C8 1.387(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C15 1.395(6) . ?
C9 C10 1.400(6) . ?
C10 C11 1.375(6) . ?
C10 H10 0.9300 . ?
C11 C13 1.398(6) . ?
C11 C12 1.507(6) . ?
C13 C14 1.398(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(6) . ?
C14 C16 1.498(6) . ?
C15 H15 0.9300 . ?
C16 C23 1.391(6) . ?
C16 C17 1.406(6) . ?
C17 C19 1.390(6) . ?
C17 C18 1.496(6) . ?
C19 C20 1.384(6) . ?
C19 H19 0.9300 . ?
C20 C22 1.393(6) . ?
C20 C21 1.502(6) . ?
C21 Zn1 2.511(4) 2_667 ?
C22 C23 1.384(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.403(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.346(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.379(7) . ?
C26 C26 1.474(9) 2_758 ?
C27 C28 1.364(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
O11 H2W 0.8500 . ?
O11 H1W 0.8501 . ?
C29 C30 1.392(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.359(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.399(7) . ?
C31 C34 1.490(6) . ?
C32 C33 1.383(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.387(8) . ?
C34 C38 1.371(9) . ?
C35 C36 1.401(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.415(8) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
O12 H3W 0.8500 . ?
O12 H4W 0.8500 . ?

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 Zn1 O2 116.87(14) . 2_668 ?
O1 Zn1 N1 99.73(13) . . ?
O2 Zn1 N1 95.56(14) 2_668 . ?
O1 Zn1 O9 106.07(15) . 2_667 ?
O2 Zn1 O9 98.26(14) 2_668 2_667 ?
N1 Zn1 O9 140.93(16) . 2_667 ?
O1 Zn1 O10 96.05(14) . 2_667 ?
O2 Zn1 O10 145.10(14) 2_668 2_667 ?
N1 Zn1 O10 89.56(15) . 2_667 ?
O9 Zn1 O10 59.31(13) 2_667 2_667 ?
O1 Zn1 C21 101.40(15) . 2_667 ?
O2 Zn1 C21 124.36(15) 2_668 2_667 ?
N1 Zn1 C21 116.96(17) . 2_667 ?
O9 Zn1 C21 29.58(15) 2_667 2_667 ?
O10 Zn1 C21 29.78(14) 2_667 2_667 ?
O8 Zn2 O3 90.01(15) 2_677 . ?
O8 Zn2 O4 89.19(15) 2_677 2_677 ?
O3 Zn2 O4 157.84(13) . 2_677 ?
O8 Zn2 N2 108.72(15) 2_677 . ?
O3 Zn2 N2 99.31(15) . . ?
O4 Zn2 N2 101.91(15) 2_677 . ?
O8 Zn2 O7 157.58(13) 2_677 . ?
O3 Zn2 O7 86.15(14) . . ?
O4 Zn2 O7 86.19(14) 2_677 . ?
N2 Zn2 O7 93.70(14) . . ?
O8 Zn2 Zn2 90.79(10) 2_677 2_677 ?
O3 Zn2 Zn2 79.01(9) . 2_677 ?
O4 Zn2 Zn2 78.86(9) 2_677 2_677 ?
N2 Zn2 Zn2 160.46(12) . 2_677 ?
O7 Zn2 Zn2 66.80(9) . 2_677 ?
C28 N1 C24 117.6(4) . . ?
C28 N1 Zn1 123.0(3) . . ?
C24 N1 Zn1 119.4(3) . . ?
C33 N2 C29 118.2(4) . . ?
C33 N2 Zn2 117.9(3) . . ?
C29 N2 Zn2 123.6(3) . . ?
C36 N3 C37 116.7(6) . . ?
C1 O1 Zn1 126.9(3) . . ?
C1 O2 Zn1 126.1(3) . 2_668 ?
C5 O3 Zn2 127.5(3) . . ?
C5 O4 Zn2 127.4(3) . 2_677 ?
C12 O6 H6 109.5 . . ?
C18 O7 Zn2 143.2(3) . . ?
C18 O8 Zn2 113.4(3) . 2_677 ?
C21 O9 Zn1 94.8(3) . 2_667 ?
C21 O10 Zn1 85.9(3) . 2_667 ?
O1 C1 O2 124.7(4) . . ?
O1 C1 C2 118.6(4) . . ?
O2 C1 C2 116.7(4) . . ?
C8 C2 C3 119.0(4) . . ?
C8 C2 C1 120.7(4) . . ?
C3 C2 C1 120.2(4) . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C6 120.0(4) . . ?
C3 C4 C5 119.2(4) . . ?
C6 C4 C5 120.8(4) . . ?
O4 C5 O3 126.2(5) . . ?
O4 C5 C4 116.4(4) . . ?
O3 C5 C4 117.3(4) . . ?
C7 C6 C4 118.2(4) . . ?
C7 C6 C9 121.3(4) . . ?
C4 C6 C9 120.2(4) . . ?
C6 C7 C8 121.3(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C2 C8 C7 120.1(4) . . ?
C2 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C15 C9 C10 118.7(4) . . ?
C15 C9 C6 119.4(4) . . ?
C10 C9 C6 121.9(4) . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C13 121.2(4) . . ?
C10 C11 C12 119.1(4) . . ?
C13 C11 C12 119.6(4) . . ?
O5 C12 O6 124.3(4) . . ?
O5 C12 C11 123.6(5) . . ?
O6 C12 C11 112.0(4) . . ?
C14 C13 C11 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C11 C13 H13 120.4 . . ?
C15 C14 C13 119.1(4) . . ?
C15 C14 C16 121.3(4) . . ?
C13 C14 C16 119.6(4) . . ?
C14 C15 C9 121.8(4) . . ?
C14 C15 H15 119.1 . . ?
C9 C15 H15 119.1 . . ?
C23 C16 C17 118.7(4) . . ?
C23 C16 C14 119.6(4) . . ?
C17 C16 C14 121.6(4) . . ?
C19 C17 C16 119.3(4) . . ?
C19 C17 C18 118.5(4) . . ?
C16 C17 C18 122.1(4) . . ?
O7 C18 O8 125.6(4) . . ?
O7 C18 C17 116.2(4) . . ?
O8 C18 C17 118.2(4) . . ?
C20 C19 C17 121.3(4) . . ?
C20 C19 H19 119.3 . . ?
C17 C19 H19 119.3 . . ?
C19 C20 C22 119.6(4) . . ?
C19 C20 C21 119.9(4) . . ?
C22 C20 C21 120.5(4) . . ?
O9 C21 O10 119.8(4) . . ?
O9 C21 C20 120.7(4) . . ?
O10 C21 C20 119.5(5) . . ?
O9 C21 Zn1 55.7(2) . 2_667 ?
O10 C21 Zn1 64.3(2) . 2_667 ?
C20 C21 Zn1 175.0(4) . 2_667 ?
C23 C22 C20 119.3(4) . . ?
C23 C22 H22 120.3 . . ?
C20 C22 H22 120.3 . . ?
C22 C23 C16 121.7(4) . . ?
C22 C23 H23 119.1 . . ?
C16 C23 H23 119.1 . . ?
N1 C24 C25 121.9(5) . . ?
N1 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 115.3(5) . . ?
C25 C26 C26 122.3(5) . 2_758 ?
C27 C26 C26 122.4(6) . 2_758 ?
C28 C27 C26 120.7(6) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
N1 C28 C27 123.7(5) . . ?
N1 C28 H28 118.2 . . ?
C27 C28 H28 118.2 . . ?
H2W O11 H1W 104.5 . . ?
N2 C29 C30 121.9(5) . . ?
N2 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C31 C30 C29 120.4(5) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 117.3(4) . . ?
C30 C31 C34 123.3(5) . . ?
C32 C31 C34 119.3(5) . . ?
C33 C32 C31 119.3(5) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
N2 C33 C32 122.8(5) . . ?
N2 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C35 C34 C38 117.9(5) . . ?
C35 C34 C31 121.1(5) . . ?
C38 C34 C31 120.9(5) . . ?
C34 C35 C36 118.6(7) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
N3 C36 C35 124.6(7) . . ?
N3 C36 H36 117.7 . . ?
C35 C36 H36 117.7 . . ?
N3 C37 C38 123.4(8) . . ?
N3 C37 H37 118.3 . . ?
C38 C37 H37 118.3 . . ?
C34 C38 C37 118.5(7) . . ?
C34 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
H3W O12 H4W 60.4 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.500 0.500 1.000 323 84 ' '
_platon_squeeze_details          
;
;
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 39.0(6) . . . . ?
Zn1 O1 C1 C2 -139.6(3) . . . . ?
Zn1 O2 C1 O1 33.1(6) 2_668 . . . ?
Zn1 O2 C1 C2 -148.3(3) 2_668 . . . ?
O1 C1 C2 C8 -7.7(7) . . . . ?
O2 C1 C2 C8 173.6(4) . . . . ?
O1 C1 C2 C3 169.3(4) . . . . ?
O2 C1 C2 C3 -9.4(6) . . . . ?
C8 C2 C3 C4 1.1(7) . . . . ?
C1 C2 C3 C4 -176.0(4) . . . . ?
C2 C3 C4 C6 0.7(7) . . . . ?
C2 C3 C4 C5 -177.0(4) . . . . ?
Zn2 O4 C5 O3 11.4(7) 2_677 . . . ?
Zn2 O4 C5 C4 -171.3(3) 2_677 . . . ?
Zn2 O3 C5 O4 -13.2(7) . . . . ?
Zn2 O3 C5 C4 169.5(3) . . . . ?
C3 C4 C5 O4 -49.8(6) . . . . ?
C6 C4 C5 O4 132.5(5) . . . . ?
C3 C4 C5 O3 127.8(5) . . . . ?
C6 C4 C5 O3 -49.9(6) . . . . ?
C3 C4 C6 C7 -2.0(7) . . . . ?
C5 C4 C6 C7 175.7(4) . . . . ?
C3 C4 C6 C9 172.5(4) . . . . ?
C5 C4 C6 C9 -9.8(7) . . . . ?
C4 C6 C7 C8 1.5(7) . . . . ?
C9 C6 C7 C8 -172.9(4) . . . . ?
C3 C2 C8 C7 -1.6(7) . . . . ?
C1 C2 C8 C7 175.4(4) . . . . ?
C6 C7 C8 C2 0.3(8) . . . . ?
C7 C6 C9 C15 123.3(5) . . . . ?
C4 C6 C9 C15 -50.9(6) . . . . ?
C7 C6 C9 C10 -56.0(7) . . . . ?
C4 C6 C9 C10 129.7(5) . . . . ?
C15 C9 C10 C11 2.4(7) . . . . ?
C6 C9 C10 C11 -178.2(4) . . . . ?
C9 C10 C11 C13 -1.3(7) . . . . ?
C9 C10 C11 C12 -178.5(4) . . . . ?
C10 C11 C12 O5 -5.8(8) . . . . ?
C13 C11 C12 O5 176.9(5) . . . . ?
C10 C11 C12 O6 176.3(5) . . . . ?
C13 C11 C12 O6 -1.0(7) . . . . ?
C10 C11 C13 C14 0.3(7) . . . . ?
C12 C11 C13 C14 177.5(4) . . . . ?
C11 C13 C14 C15 -0.6(7) . . . . ?
C11 C13 C14 C16 -179.6(4) . . . . ?
C13 C14 C15 C9 1.8(7) . . . . ?
C16 C14 C15 C9 -179.2(4) . . . . ?
C10 C9 C15 C14 -2.8(7) . . . . ?
C6 C9 C15 C14 177.8(4) . . . . ?
C15 C14 C16 C23 -130.9(5) . . . . ?
C13 C14 C16 C23 48.1(6) . . . . ?
C15 C14 C16 C17 45.5(6) . . . . ?
C13 C14 C16 C17 -135.5(5) . . . . ?
C23 C16 C17 C19 3.1(7) . . . . ?
C14 C16 C17 C19 -173.3(4) . . . . ?
C23 C16 C17 C18 -172.4(4) . . . . ?
C14 C16 C17 C18 11.2(7) . . . . ?
Zn2 O7 C18 O8 8.8(9) . . . . ?
Zn2 O7 C18 C17 -174.3(4) . . . . ?
Zn2 O8 C18 O7 -5.8(7) 2_677 . . . ?
Zn2 O8 C18 C17 177.3(3) 2_677 . . . ?
C19 C17 C18 O7 -132.0(5) . . . . ?
C16 C17 C18 O7 43.6(6) . . . . ?
C19 C17 C18 O8 45.2(6) . . . . ?
C16 C17 C18 O8 -139.2(5) . . . . ?
C16 C17 C19 C20 -4.3(7) . . . . ?
C18 C17 C19 C20 171.4(4) . . . . ?
C17 C19 C20 C22 2.3(7) . . . . ?
C17 C19 C20 C21 -180.0(4) . . . . ?
Zn1 O9 C21 O10 -4.9(5) 2_667 . . . ?
Zn1 O9 C21 C20 175.9(4) 2_667 . . . ?
Zn1 O10 C21 O9 4.5(5) 2_667 . . . ?
Zn1 O10 C21 C20 -176.3(4) 2_667 . . . ?
C19 C20 C21 O9 -173.5(5) . . . . ?
C22 C20 C21 O9 4.2(7) . . . . ?
C19 C20 C21 O10 7.3(7) . . . . ?
C22 C20 C21 O10 -175.0(5) . . . . ?
C19 C20 C22 C23 0.9(8) . . . . ?
C21 C20 C22 C23 -176.8(5) . . . . ?
C20 C22 C23 C16 -2.1(8) . . . . ?
C17 C16 C23 C22 0.0(7) . . . . ?
C14 C16 C23 C22 176.5(5) . . . . ?
C28 N1 C24 C25 0.7(10) . . . . ?
Zn1 N1 C24 C25 -178.1(5) . . . . ?
N1 C24 C25 C26 -2.2(10) . . . . ?
C24 C25 C26 C27 0.8(10) . . . . ?
C24 C25 C26 C26 -178.1(6) . . . 2_758 ?
C25 C26 C27 C28 1.8(13) . . . . ?
C26 C26 C27 C28 -179.4(8) 2_758 . . . ?
C24 N1 C28 C27 2.1(13) . . . . ?
Zn1 N1 C28 C27 -179.2(7) . . . . ?
C26 C27 C28 N1 -3.4(15) . . . . ?
C33 N2 C29 C30 -1.1(9) . . . . ?
Zn2 N2 C29 C30 172.8(4) . . . . ?
N2 C29 C30 C31 0.1(9) . . . . ?
C29 C30 C31 C32 0.8(9) . . . . ?
C29 C30 C31 C34 -179.6(5) . . . . ?
C30 C31 C32 C33 -0.7(10) . . . . ?
C34 C31 C32 C33 179.6(6) . . . . ?
C29 N2 C33 C32 1.2(10) . . . . ?
Zn2 N2 C33 C32 -173.1(5) . . . . ?
C31 C32 C33 N2 -0.3(11) . . . . ?
C30 C31 C34 C35 31.5(9) . . . . ?
C32 C31 C34 C35 -148.9(6) . . . . ?
C30 C31 C34 C38 -148.2(7) . . . . ?
C32 C31 C34 C38 31.4(9) . . . . ?
C38 C34 C35 C36 -0.1(10) . . . . ?
C31 C34 C35 C36 -179.8(6) . . . . ?
C37 N3 C36 C35 3.4(12) . . . . ?
C34 C35 C36 N3 -0.7(11) . . . . ?
C36 N3 C37 C38 -5.4(14) . . . . ?
C35 C34 C38 C37 -1.8(12) . . . . ?
C31 C34 C38 C37 177.9(7) . . . . ?
N3 C37 C38 C34 4.8(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O12 H4W O9 0.85 2.46 3.314(6) 179.8 2_666
O12 H3W O1 0.85 2.19 3.044(5) 179.4 2_667
C38 H38 O11 0.93 2.65 3.481(10) 149.9 1_565
C37 H37 O9 0.93 2.65 3.418(10) 140.2 2_776
O11 H1W O12 0.85 1.90 2.725(8) 164.0 1_655
O11 H2W O12 0.85 2.22 2.820(8) 127.5 2_666
C28 H28 N3 0.93 2.36 3.281(7) 171.7 1_446
C24 H24 O12 0.93 2.50 3.264(8) 139.3 2_667
C24 H24 O1 0.93 2.55 3.140(6) 121.6 .
O6 H6 O10 0.82 1.85 2.613(5) 154.4 1_655
O12 H4W O9 0.85 2.46 3.314(6) 179.8 2_666
O12 H3W O1 0.85 2.19 3.044(5) 179.4 2_667
C37 H37 O9 0.93 2.65 3.418(10) 140.2 2_776
C33 H33 O7 0.93 2.65 3.089(6) 109.8 .
O11 H1W O12 0.85 1.90 2.725(8) 164.0 1_655
O11 H2W O12 0.85 2.22 2.820(8) 127.5 2_666
C28 H28 N3 0.93 2.36 3.281(7) 171.7 1_446
C24 H24 O12 0.93 2.50 3.264(8) 139.3 2_667
C24 H24 O1 0.93 2.55 3.140(6) 121.6 .
O6 H6 O10 0.82 1.85 2.613(5) 154.4 1_655
C24 H24 O1 0.93 2.55 3.140(6) 121.6 .
C24 H24 O12 0.93 2.50 3.264(8) 139.3 2_667
C28 H28 N3 0.93 2.36 3.281(7) 171.7 1_446
O11 H2W O12 0.85 2.22 2.820(8) 127.5 2_666
O11 H1W O12 0.85 1.90 2.725(8) 164.0 1_655
C33 H33 O7 0.93 2.65 3.089(6) 109.8 .
C38 H38 O11 0.93 2.65 3.481(10) 149.9 1_565
O12 H3W O1 0.85 2.19 3.044(5) 179.4 2_667
O12 H4W O9 0.85 2.46 3.314(6) 179.8 2_666
O6 H6 O10 0.82 1.85 2.613(5) 154.4 1_655
C24 H24 O1 0.93 2.55 3.140(6) 121.6 .
C24 H24 O12 0.93 2.50 3.264(8) 139.3 2_667
C28 H28 N3 0.93 2.36 3.281(7) 171.7 1_446
O11 H2W O12 0.85 2.22 2.820(8) 127.5 2_666
O11 H1W O12 0.85 1.90 2.725(8) 164.0 1_655
C33 H33 O7 0.93 2.65 3.089(6) 109.8 .
C37 H37 O9 0.93 2.65 3.418(10) 140.2 2_776
O12 H3W O1 0.85 2.19 3.044(5) 179.4 2_667
O12 H4W O9 0.85 2.46 3.314(6) 179.8 2_666
O6 H6 O10 0.82 1.85 2.613(5) 154.4 1_655
C24 H24 O1 0.93 2.55 3.140(6) 121.6 .
C24 H24 O12 0.93 2.50 3.264(8) 139.3 2_667
C28 H28 N3 0.93 2.36 3.281(7) 171.7 1_446
O11 H2W O12 0.85 2.22 2.820(8) 127.5 2_666
O11 H1W O12 0.85 1.90 2.725(8) 164.0 1_655
C33 H33 O7 0.93 2.65 3.089(6) 109.8 .
C38 H38 O11 0.93 2.65 3.481(10) 149.9 1_565
O12 H3W O1 0.85 2.19 3.044(5) 179.4 2_667
O12 H4W O9 0.85 2.46 3.314(6) 179.8 2_666
O6 H6 O10 0.82 1.85 2.613(5) 154.4 1_655
C24 H24 O1 0.93 2.55 3.140(6) 121.6 .
C24 H24 O12 0.93 2.50 3.264(8) 139.3 2_667
C28 H28 N3 0.93 2.36 3.281(7) 171.7 1_446
O11 H2W O12 0.85 2.22 2.820(8) 127.5 2_666
O11 H1W O12 0.85 1.90 2.725(8) 164.0 1_655
C33 H33 O7 0.93 2.65 3.089(6) 109.8 .
C38 H38 O11 0.93 2.65 3.481(10) 149.9 1_565
O12 H3W O1 0.85 2.19 3.044(5) 179.4 2_667
O12 H4W O9 0.85 2.46 3.314(6) 179.8 2_666

_refine_diff_density_max         0.622
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_536_25Mn_2
_database_code_depnum_ccdc_archive 'CCDC 2074248'
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H18 Mn2 N4 O11'
_chemical_formula_weight         708.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+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                   19.5392(3)
_cell_length_b                   18.8773(3)
_cell_length_c                   15.17220(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.1871(12)
_cell_angle_gamma                90
_cell_volume                     5552.26(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    21720
_cell_measurement_theta_min      3.268
_cell_measurement_theta_max      67.992

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_F_000             2864
_exptl_transmission_factor_min   0.438
_exptl_transmission_factor_max   0.485
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    8.048
_shelx_estimated_absorpt_T_min   0.445
_shelx_estimated_absorpt_T_max   0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21720
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.268
_diffrn_reflns_theta_max         67.992
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5050
_reflns_number_gt                4619
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1073P)²+12.3810P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5050
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1556
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.30656(3) 0.39603(3) 0.34733(4) 0.02244(19) Uani 1 1 d . . . . .
Mn2 Mn 0.78608(3) 0.00905(3) 0.65961(3) 0.02223(19) Uani 1 1 d . . . . .
N1 N 0.35872(17) 0.29204(16) 0.3388(2) 0.0338(7) Uani 1 1 d . . . . .
N2 N 0.3451(2) 0.17684(18) 0.3216(2) 0.0444(9) Uani 1 1 d . . . . .
H1 H 0.3265 0.1355 0.3197 0.053 Uiso 1 1 calc R U . . .
N3 N 0.1906(3) 0.2074(2) 0.3541(4) 0.0729(14) Uani 1 1 d . . . . .
H2 H 0.1908 0.1629 0.3419 0.088 Uiso 1 1 calc R U . . .
N4 N 0.22747(18) 0.31518(18) 0.3778(2) 0.0394(8) Uani 1 1 d . . . . .
O1 O 0.34078(13) 0.43252(16) 0.47672(18) 0.0362(6) Uani 1 1 d . . . . .
O2 O 0.36737(12) 0.51439(13) 0.57938(16) 0.0270(5) Uani 1 1 d . . . . .
O3 O 0.64804(13) 0.42238(14) 0.76817(17) 0.0338(6) Uani 1 1 d . . . . .
O4 O 0.62890(14) 0.52777(14) 0.70959(17) 0.0321(6) Uani 1 1 d . . . . .
O5 O 0.77339(13) 0.11643(12) 0.69003(17) 0.0284(5) Uani 1 1 d . . . . .
O6 O 0.66247(15) 0.11144(15) 0.6391(2) 0.0486(8) Uani 1 1 d . . . . .
O7 O 0.79098(12) 0.45834(13) 0.76698(16) 0.0280(5) Uani 1 1 d . . . . .
O8 O 0.77669(13) 0.53102(13) 0.65027(17) 0.0304(6) Uani 1 1 d . . . . .
O9 O 1.08206(14) 0.44847(17) 0.5570(2) 0.0420(7) Uani 1 1 d . . . . .
O10 O 1.04645(15) 0.53558(17) 0.6402(2) 0.0451(7) Uani 1 1 d . . . . .
H45 H 1.0816 0.5551 0.6283 0.068 Uiso 1 1 calc R U . . .
O11 O 0.72011(14) -0.0352(2) 0.5515(2) 0.0574(10) Uani 1 1 d . . . . .
H1W H 0.7364 -0.0388 0.5032 0.069 Uiso 1 1 d R U . . .
H2W H 0.6785 -0.0242 0.5493 0.069 Uiso 1 1 d R U . . .
C1 C 0.38284(16) 0.46188(17) 0.5347(2) 0.0213(7) Uani 1 1 d . . . . .
C2 C 0.45381(16) 0.43149(17) 0.5530(2) 0.0214(6) Uani 1 1 d . . . . .
C3 C 0.50380(16) 0.46141(17) 0.6161(2) 0.0228(7) Uani 1 1 d . . . . .
H3 H 0.4938 0.5027 0.6454 0.027 Uiso 1 1 calc R U . . .
C4 C 0.56834(16) 0.43009(17) 0.6356(2) 0.0214(6) Uani 1 1 d . . . . .
C5 C 0.61867(16) 0.46152(18) 0.7086(2) 0.0244(7) Uani 1 1 d . . . . .
C6 C 0.58426(16) 0.36789(17) 0.5903(2) 0.0227(7) Uani 1 1 d . . . . .
C7 C 0.53416(18) 0.3402(2) 0.5271(3) 0.0357(9) Uani 1 1 d . . . . .
H7 H 0.5441 0.2996 0.4963 0.043 Uiso 1 1 calc R U . . .
C8 C 0.47015(19) 0.3710(2) 0.5086(3) 0.0342(9) Uani 1 1 d . . . . .
H8 H 0.4376 0.3509 0.4659 0.041 Uiso 1 1 calc R U . . .
C9 C 0.65208(16) 0.33124(17) 0.6063(2) 0.0212(6) Uani 1 1 d . . . . .
C10 C 0.65452(16) 0.25924(17) 0.6255(2) 0.0227(7) Uani 1 1 d . . . . .
H10 H 0.6138 0.2349 0.6304 0.027 Uiso 1 1 calc R U . . .
C11 C 0.71664(16) 0.22325(17) 0.6375(2) 0.0211(7) Uani 1 1 d . . . . .
C12 C 0.71621(17) 0.14460(18) 0.6565(2) 0.0250(7) Uani 1 1 d . . . . .
C13 C 0.77810(16) 0.25975(17) 0.6316(2) 0.0197(6) Uani 1 1 d . . . . .
H13 H 0.8199 0.2357 0.6402 0.024 Uiso 1 1 calc R U . . .
C14 C 0.77705(16) 0.33270(16) 0.6129(2) 0.0193(6) Uani 1 1 d . . . . .
C15 C 0.71364(16) 0.36731(16) 0.5992(2) 0.0204(6) Uani 1 1 d . . . . .
H15 H 0.7122 0.4153 0.5851 0.024 Uiso 1 1 calc R U . . .
C16 C 0.84291(16) 0.37142(16) 0.6089(2) 0.0186(6) Uani 1 1 d . . . . .
C17 C 0.85619(15) 0.43865(16) 0.6468(2) 0.0176(6) Uani 1 1 d . . . . .
C18 C 0.80347(16) 0.47860(17) 0.6919(2) 0.0203(6) Uani 1 1 d . . . . .
C19 C 0.91911(17) 0.47229(18) 0.6433(2) 0.0231(7) Uani 1 1 d . . . . .
H19 H 0.9268 0.5168 0.6688 0.028 Uiso 1 1 calc R U . . .
C20 C 0.97062(16) 0.44010(18) 0.6020(2) 0.0228(7) Uani 1 1 d . . . . .
C21 C 1.03848(18) 0.4749(2) 0.5972(2) 0.0295(8) Uani 1 1 d . . . . .
C22 C 0.95753(17) 0.37397(19) 0.5627(2) 0.0261(7) Uani 1 1 d . . . . .
H22 H 0.9910 0.3525 0.5333 0.031 Uiso 1 1 calc R U . . .
C23 C 0.89563(17) 0.34010(18) 0.5671(2) 0.0244(7) Uani 1 1 d . . . . .
H23 H 0.8885 0.2954 0.5418 0.029 Uiso 1 1 calc R U . . .
C24 C 0.4184(2) 0.2630(2) 0.3157(3) 0.0449(10) Uani 1 1 d . . . . .
H24 H 0.4584 0.2879 0.3085 0.054 Uiso 1 1 calc R U . . .
C25 C 0.4095(3) 0.1925(2) 0.3050(3) 0.0507(12) Uani 1 1 d . . . . .
H25 H 0.4420 0.1605 0.2891 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3158(2) 0.2377(2) 0.3413(2) 0.0366(9) Uani 1 1 d . . . . .
C27 C 0.2458(2) 0.2509(2) 0.3597(3) 0.0424(10) Uani 1 1 d . . . . .
C28 C 0.1342(4) 0.2457(4) 0.3709(6) 0.088(2) Uani 1 1 d . . . . .
H28 H 0.0891 0.2297 0.3702 0.106 Uiso 1 1 calc R U . . .
C29 C 0.1584(3) 0.3128(3) 0.3889(4) 0.0639(15) Uani 1 1 d . . . . .
H29 H 0.1326 0.3507 0.4059 0.077 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.109(3) . ?
Mn1 O8 2.135(2) 5_666 ?
Mn1 O4 2.163(3) 5_666 ?
Mn1 N1 2.223(3) . ?
Mn1 N4 2.261(3) . ?
Mn1 O5 2.405(3) 8_455 ?
Mn2 O5 2.101(2) . ?
Mn2 O2 2.121(2) 3_545 ?
Mn2 O11 2.127(3) . ?
Mn2 O7 2.201(2) 4_646 ?
Mn2 O3 2.276(3) 4_646 ?
Mn2 O4 2.449(3) 4_646 ?
N1 C26 1.328(5) . ?
N1 C24 1.373(5) . ?
N2 C26 1.335(5) . ?
N2 C25 1.346(7) . ?
N2 H1 0.8600 . ?
N3 C27 1.350(6) . ?
N3 C28 1.370(9) . ?
N3 H2 0.8600 . ?
N4 C27 1.304(6) . ?
N4 C29 1.381(6) . ?
O1 C1 1.255(4) . ?
O2 C1 1.259(4) . ?
O2 Mn2 2.121(2) 3_455 ?
O3 C5 1.250(4) . ?
O3 Mn2 2.276(3) 4_656 ?
O4 C5 1.266(4) . ?
O4 Mn1 2.163(3) 5_666 ?
O4 Mn2 2.449(3) 4_656 ?
O5 C12 1.284(4) . ?
O5 Mn1 2.405(3) 8_556 ?
O6 C12 1.223(4) . ?
O7 C18 1.254(4) . ?
O7 Mn2 2.201(2) 4_656 ?
O8 C18 1.253(4) . ?
O8 Mn1 2.135(2) 5_666 ?
O9 C21 1.215(5) . ?
O10 C21 1.318(5) . ?
O10 H45 0.8200 . ?
O11 H1W 0.8368 . ?
O11 H2W 0.8356 . ?
C1 C2 1.494(4) . ?
C2 C8 1.383(5) . ?
C2 C3 1.399(5) . ?
C3 C4 1.391(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.415(5) . ?
C4 C5 1.507(5) . ?
C6 C7 1.384(5) . ?
C6 C9 1.488(4) . ?
C7 C8 1.376(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.390(5) . ?
C9 C15 1.398(4) . ?
C10 C11 1.383(5) . ?
C10 H10 0.9300 . ?
C11 C13 1.397(5) . ?
C11 C12 1.513(4) . ?
C13 C14 1.406(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(4) . ?
C14 C16 1.488(4) . ?
C15 H15 0.9300 . ?
C16 C23 1.405(4) . ?
C16 C17 1.404(4) . ?
C17 C19 1.391(4) . ?
C17 C18 1.508(4) . ?
C19 C20 1.390(5) . ?
C19 H19 0.9300 . ?
C20 C22 1.393(5) . ?
C20 C21 1.489(5) . ?
C22 C23 1.377(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.349(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.451(7) . ?
C28 C29 1.367(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O8 85.81(10) . 5_666 ?
O1 Mn1 O4 91.24(11) . 5_666 ?
O8 Mn1 O4 93.51(11) 5_666 5_666 ?
O1 Mn1 N1 104.37(11) . . ?
O8 Mn1 N1 157.88(12) 5_666 . ?
O4 Mn1 N1 105.65(12) 5_666 . ?
O1 Mn1 N4 100.09(12) . . ?
O8 Mn1 N4 83.70(12) 5_666 . ?
O4 Mn1 N4 168.07(12) 5_666 . ?
N1 Mn1 N4 75.28(13) . . ?
O1 Mn1 O5 166.03(10) . 8_455 ?
O8 Mn1 O5 88.21(9) 5_666 8_455 ?
O4 Mn1 O5 76.52(9) 5_666 8_455 ?
N1 Mn1 O5 85.68(10) . 8_455 ?
N4 Mn1 O5 91.77(11) . 8_455 ?
O5 Mn2 O2 101.40(10) . 3_545 ?
O5 Mn2 O11 118.16(13) . . ?
O2 Mn2 O11 90.07(10) 3_545 . ?
O5 Mn2 O7 101.62(10) . 4_646 ?
O2 Mn2 O7 156.93(10) 3_545 4_646 ?
O11 Mn2 O7 80.35(11) . 4_646 ?
O5 Mn2 O3 131.53(10) . 4_646 ?
O2 Mn2 O3 83.77(10) 3_545 4_646 ?
O11 Mn2 O3 109.92(13) . 4_646 ?
O7 Mn2 O3 79.94(10) 4_646 4_646 ?
O5 Mn2 O4 76.67(9) . 4_646 ?
O2 Mn2 O4 88.71(9) 3_545 4_646 ?
O11 Mn2 O4 165.04(13) . 4_646 ?
O7 Mn2 O4 95.18(9) 4_646 4_646 ?
O3 Mn2 O4 55.13(9) 4_646 4_646 ?
C26 N1 C24 105.0(3) . . ?
C26 N1 Mn1 112.6(3) . . ?
C24 N1 Mn1 141.0(3) . . ?
C26 N2 C25 106.9(4) . . ?
C26 N2 H1 126.6 . . ?
C25 N2 H1 126.6 . . ?
C27 N3 C28 108.8(4) . . ?
C27 N3 H2 125.6 . . ?
C28 N3 H2 125.6 . . ?
C27 N4 C29 107.1(4) . . ?
C27 N4 Mn1 111.8(3) . . ?
C29 N4 Mn1 138.6(3) . . ?
C1 O1 Mn1 154.2(2) . . ?
C1 O2 Mn2 121.3(2) . 3_455 ?
C5 O3 Mn2 96.0(2) . 4_656 ?
C5 O4 Mn1 138.7(2) . 5_666 ?
C5 O4 Mn2 87.5(2) . 4_656 ?
Mn1 O4 Mn2 92.83(9) 5_666 4_656 ?
C12 O5 Mn2 115.7(2) . . ?
C12 O5 Mn1 123.2(2) . 8_556 ?
Mn2 O5 Mn1 95.69(9) . 8_556 ?
C18 O7 Mn2 123.4(2) . 4_656 ?
C18 O8 Mn1 140.5(2) . 5_666 ?
C21 O10 H45 109.5 . . ?
Mn2 O11 H1W 116.5 . . ?
Mn2 O11 H2W 115.2 . . ?
H1W O11 H2W 117.4 . . ?
O1 C1 O2 123.0(3) . . ?
O1 C1 C2 118.1(3) . . ?
O2 C1 C2 118.8(3) . . ?
C8 C2 C3 118.9(3) . . ?
C8 C2 C1 119.5(3) . . ?
C3 C2 C1 121.6(3) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C6 119.9(3) . . ?
C3 C4 C5 118.7(3) . . ?
C6 C4 C5 121.4(3) . . ?
O3 C5 O4 121.2(3) . . ?
O3 C5 C4 119.8(3) . . ?
O4 C5 C4 119.0(3) . . ?
C7 C6 C4 118.1(3) . . ?
C7 C6 C9 118.4(3) . . ?
C4 C6 C9 123.5(3) . . ?
C8 C7 C6 121.8(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C2 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C2 C8 H8 119.7 . . ?
C10 C9 C15 119.0(3) . . ?
C10 C9 C6 119.7(3) . . ?
C15 C9 C6 121.2(3) . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C13 119.8(3) . . ?
C10 C11 C12 118.8(3) . . ?
C13 C11 C12 121.4(3) . . ?
O6 C12 O5 123.7(3) . . ?
O6 C12 C11 119.1(3) . . ?
O5 C12 C11 117.2(3) . . ?
C11 C13 C14 120.3(3) . . ?
C11 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 C16 121.4(3) . . ?
C13 C14 C16 119.9(3) . . ?
C14 C15 C9 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C9 C15 H15 119.4 . . ?
C23 C16 C17 117.2(3) . . ?
C23 C16 C14 119.9(3) . . ?
C17 C16 C14 122.9(3) . . ?
C19 C17 C16 121.1(3) . . ?
C19 C17 C18 116.5(3) . . ?
C16 C17 C18 122.4(3) . . ?
O8 C18 O7 125.6(3) . . ?
O8 C18 C17 115.6(3) . . ?
O7 C18 C17 118.8(3) . . ?
C20 C19 C17 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C17 C19 H19 119.6 . . ?
C19 C20 C22 118.7(3) . . ?
C19 C20 C21 121.9(3) . . ?
C22 C20 C21 119.4(3) . . ?
O9 C21 O10 123.9(3) . . ?
O9 C21 C20 121.8(4) . . ?
O10 C21 C20 114.2(3) . . ?
C23 C22 C20 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C20 C22 H22 119.6 . . ?
C22 C23 C16 121.6(3) . . ?
C22 C23 H23 119.2 . . ?
C16 C23 H23 119.2 . . ?
C25 C24 N1 108.9(4) . . ?
C25 C24 H24 125.6 . . ?
N1 C24 H24 125.6 . . ?
N2 C25 C24 107.7(4) . . ?
N2 C25 H25 126.2 . . ?
C24 C25 H25 126.2 . . ?
N1 C26 N2 111.6(4) . . ?
N1 C26 C27 119.1(3) . . ?
N2 C26 C27 129.2(4) . . ?
N4 C27 N3 109.9(4) . . ?
N4 C27 C26 119.4(4) . . ?
N3 C27 C26 130.4(4) . . ?
C29 C28 N3 105.0(5) . . ?
C29 C28 H28 127.5 . . ?
N3 C28 H28 127.5 . . ?
C28 C29 N4 109.0(5) . . ?
C28 C29 H29 125.5 . . ?
N4 C29 H29 125.5 . . ?

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 O1 C1 O2 122.9(5) . . . . ?
Mn1 O1 C1 C2 -58.9(7) . . . . ?
Mn2 O2 C1 O1 58.6(4) 3_455 . . . ?
Mn2 O2 C1 C2 -119.5(3) 3_455 . . . ?
O1 C1 C2 C8 -2.5(5) . . . . ?
O2 C1 C2 C8 175.7(3) . . . . ?
O1 C1 C2 C3 179.6(3) . . . . ?
O2 C1 C2 C3 -2.2(5) . . . . ?
C8 C2 C3 C4 -1.4(5) . . . . ?
C1 C2 C3 C4 176.5(3) . . . . ?
C2 C3 C4 C6 1.0(5) . . . . ?
C2 C3 C4 C5 -175.9(3) . . . . ?
Mn2 O3 C5 O4 -4.4(3) 4_656 . . . ?
Mn2 O3 C5 C4 177.6(2) 4_656 . . . ?
Mn1 O4 C5 O3 95.6(4) 5_666 . . . ?
Mn2 O4 C5 O3 4.1(3) 4_656 . . . ?
Mn1 O4 C5 C4 -86.4(4) 5_666 . . . ?
Mn2 O4 C5 C4 -177.9(3) 4_656 . . . ?
C3 C4 C5 O3 129.9(3) . . . . ?
C6 C4 C5 O3 -46.9(5) . . . . ?
C3 C4 C5 O4 -48.1(4) . . . . ?
C6 C4 C5 O4 135.1(3) . . . . ?
C3 C4 C6 C7 0.1(5) . . . . ?
C5 C4 C6 C7 176.9(3) . . . . ?
C3 C4 C6 C9 179.5(3) . . . . ?
C5 C4 C6 C9 -3.8(5) . . . . ?
C4 C6 C7 C8 -0.7(6) . . . . ?
C9 C6 C7 C8 179.9(4) . . . . ?
C6 C7 C8 C2 0.2(7) . . . . ?
C3 C2 C8 C7 0.8(6) . . . . ?
C1 C2 C8 C7 -177.1(4) . . . . ?
C7 C6 C9 C10 -53.2(5) . . . . ?
C4 C6 C9 C10 127.4(4) . . . . ?
C7 C6 C9 C15 124.4(4) . . . . ?
C4 C6 C9 C15 -55.0(5) . . . . ?
C15 C9 C10 C11 -0.1(5) . . . . ?
C6 C9 C10 C11 177.6(3) . . . . ?
C9 C10 C11 C13 1.1(5) . . . . ?
C9 C10 C11 C12 -178.8(3) . . . . ?
Mn2 O5 C12 O6 28.3(5) . . . . ?
Mn1 O5 C12 O6 -88.2(4) 8_556 . . . ?
Mn2 O5 C12 C11 -151.4(2) . . . . ?
Mn1 O5 C12 C11 92.2(3) 8_556 . . . ?
C10 C11 C12 O6 18.3(5) . . . . ?
C13 C11 C12 O6 -161.5(4) . . . . ?
C10 C11 C12 O5 -162.0(3) . . . . ?
C13 C11 C12 O5 18.1(5) . . . . ?
C10 C11 C13 C14 -0.6(5) . . . . ?
C12 C11 C13 C14 179.3(3) . . . . ?
C11 C13 C14 C15 -0.8(5) . . . . ?
C11 C13 C14 C16 178.6(3) . . . . ?
C13 C14 C15 C9 1.8(5) . . . . ?
C16 C14 C15 C9 -177.6(3) . . . . ?
C10 C9 C15 C14 -1.4(5) . . . . ?
C6 C9 C15 C14 -179.0(3) . . . . ?
C15 C14 C16 C23 -139.1(3) . . . . ?
C13 C14 C16 C23 41.6(4) . . . . ?
C15 C14 C16 C17 42.2(4) . . . . ?
C13 C14 C16 C17 -137.2(3) . . . . ?
C23 C16 C17 C19 -0.3(5) . . . . ?
C14 C16 C17 C19 178.5(3) . . . . ?
C23 C16 C17 C18 178.8(3) . . . . ?
C14 C16 C17 C18 -2.4(5) . . . . ?
Mn1 O8 C18 O7 -12.9(6) 5_666 . . . ?
Mn1 O8 C18 C17 168.5(2) 5_666 . . . ?
Mn2 O7 C18 O8 3.0(5) 4_656 . . . ?
Mn2 O7 C18 C17 -178.5(2) 4_656 . . . ?
C19 C17 C18 O8 71.4(4) . . . . ?
C16 C17 C18 O8 -107.7(4) . . . . ?
C19 C17 C18 O7 -107.3(3) . . . . ?
C16 C17 C18 O7 73.6(4) . . . . ?
C16 C17 C19 C20 0.0(5) . . . . ?
C18 C17 C19 C20 -179.1(3) . . . . ?
C17 C19 C20 C22 1.1(5) . . . . ?
C17 C19 C20 C21 -180.0(3) . . . . ?
C19 C20 C21 O9 -176.0(3) . . . . ?
C22 C20 C21 O9 2.9(5) . . . . ?
C19 C20 C21 O10 4.2(5) . . . . ?
C22 C20 C21 O10 -176.9(3) . . . . ?
C19 C20 C22 C23 -2.0(5) . . . . ?
C21 C20 C22 C23 179.1(3) . . . . ?
C20 C22 C23 C16 1.7(5) . . . . ?
C17 C16 C23 C22 -0.6(5) . . . . ?
C14 C16 C23 C22 -179.4(3) . . . . ?
C26 N1 C24 C25 0.1(5) . . . . ?
Mn1 N1 C24 C25 -164.4(3) . . . . ?
C26 N2 C25 C24 0.4(5) . . . . ?
N1 C24 C25 N2 -0.3(5) . . . . ?
C24 N1 C26 N2 0.2(4) . . . . ?
Mn1 N1 C26 N2 169.7(2) . . . . ?
C24 N1 C26 C27 -176.9(4) . . . . ?
Mn1 N1 C26 C27 -7.4(4) . . . . ?
C25 N2 C26 N1 -0.4(5) . . . . ?
C25 N2 C26 C27 176.3(4) . . . . ?
C29 N4 C27 N3 3.1(6) . . . . ?
Mn1 N4 C27 N3 -162.5(3) . . . . ?
C29 N4 C27 C26 177.7(4) . . . . ?
Mn1 N4 C27 C26 12.1(5) . . . . ?
C28 N3 C27 N4 -1.0(7) . . . . ?
C28 N3 C27 C26 -174.8(6) . . . . ?
N1 C26 C27 N4 -3.5(6) . . . . ?
N2 C26 C27 N4 180.0(4) . . . . ?
N1 C26 C27 N3 169.9(5) . . . . ?
N2 C26 C27 N3 -6.7(8) . . . . ?
C27 N3 C28 C29 -1.6(8) . . . . ?
N3 C28 C29 N4 3.5(8) . . . . ?
C27 N4 C29 C28 -4.1(7) . . . . ?
Mn1 N4 C29 C28 155.5(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H2W O9 0.84 1.97 2.727(4) 149.9 3_445
O11 H1W O8 0.84 2.32 3.071(4) 150.3 7_656
O11 H1W O1 0.84 2.20 2.808(4) 130.1 3_545
O10 H45 O6 0.82 1.89 2.683(4) 161.2 3
N3 H2 O3 0.86 2.08 2.850(5) 149.4 8_455
N2 H1 O7 0.86 2.03 2.846(4) 157.9 8_455
N2 H1 O7 0.86 2.03 2.846(4) 157.9 8_455
N3 H2 O3 0.86 2.08 2.850(5) 149.4 8_455
O10 H45 O6 0.82 1.89 2.683(4) 161.2 3
O11 H1W O1 0.84 2.20 2.808(4) 130.1 3_545
O11 H1W O8 0.84 2.32 3.071(4) 150.3 7_656
O11 H2W O9 0.84 1.97 2.727(4) 149.9 3_445

_refine_diff_density_max         2.229
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_488-26Co
_database_code_depnum_ccdc_archive 'CCDC 2074246'
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H26 Co2 N3 O12'
_chemical_formula_weight         834.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.3816(10)
_cell_length_b                   11.5585(8)
_cell_length_c                   13.6620(9)
_cell_angle_alpha                72.986(6)
_cell_angle_beta                 85.135(6)
_cell_angle_gamma                77.258(7)
_cell_volume                     1675.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11128
_cell_measurement_theta_min      4.087
_cell_measurement_theta_max      70.309

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             850
_exptl_transmission_factor_min   0.214
_exptl_transmission_factor_max   0.220
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    8.401
_shelx_estimated_absorpt_T_min   0.271
_shelx_estimated_absorpt_T_max   0.313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_T_max  0.313
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11128
_diffrn_reflns_av_unetI/netI     0.1486
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.087
_diffrn_reflns_theta_max         70.309
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6189
_reflns_number_gt                3857
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0885P)²+2.4879P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6189
_refine_ls_number_parameters     502
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.2312
_refine_ls_wR_factor_gt          0.1870
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.49395(9) -0.28687(10) 0.45393(7) 0.0233(3) Uani 1 1 d D . . . .
Co2 Co 1.03701(11) 0.00227(11) 0.09195(8) 0.0300(3) Uani 1 1 d . . . . .
N1 N 1.0153(6) 0.0188(5) 0.2370(4) 0.0311(14) Uani 1 1 d . . . . .
N2 N 0.6848(5) -0.2937(6) 0.4546(4) 0.0293(14) Uani 1 1 d . . . . .
N3 N 1.3046(5) -0.2892(5) 0.4566(4) 0.0260(13) Uani 1 1 d . . . . .
O1 O 0.4899(5) -0.1527(4) 0.3137(3) 0.0327(12) Uani 1 1 d . . . . .
O2 O 0.3885(6) 0.0215(6) 0.3439(5) 0.069(2) Uani 1 1 d . . . . .
O3 O 0.8488(5) 0.0222(5) 0.0741(4) 0.0368(13) Uani 1 1 d . . . . .
O4 O 0.7802(5) 0.0363(5) -0.0775(4) 0.0393(13) Uani 1 1 d . . . . .
O5 O 0.5156(4) 0.6058(4) -0.3932(3) 0.0291(12) Uani 1 1 d . . . . .
O6 O 0.4615(4) 0.4300(4) -0.3851(3) 0.0282(11) Uani 1 1 d . . . . .
O7 O 1.0150(5) 0.1843(4) 0.0226(3) 0.0332(12) Uani 1 1 d . . . . .
O8 O 0.9602(5) 0.1821(4) -0.1299(4) 0.0324(12) Uani 1 1 d . . . . .
O9 O 1.2847(6) 0.5065(7) -0.1041(7) 0.088(3) Uani 1 1 d . . . . .
O10 O 1.1948(6) 0.6927(6) -0.1943(5) 0.0566(18) Uani 1 1 d . . . . .
H10 H 1.2622 0.7069 -0.1942 0.085 Uiso 1 1 calc R U . . .
O11 O 0.4461(6) -0.1350(5) 0.5261(4) 0.0485(15) Uani 1 1 d G . . . .
H1W H 0.4666 -0.2128 0.5420 0.058 Uiso 1 1 d DR U . . .
H2W H 0.4270 -0.0839 0.4681 0.058 Uiso 1 1 d DR U . . .
C1 C 0.4509(7) -0.0389(7) 0.2882(5) 0.0321(18) Uani 1 1 d . . . . .
C2 C 0.4843(6) 0.0343(7) 0.1832(5) 0.0298(17) Uani 1 1 d . . . . .
C3 C 0.5974(6) 0.0031(6) 0.1406(5) 0.0240(15) Uani 1 1 d . . . . .
H3 H 0.6483 -0.0713 0.1721 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6363(6) 0.0810(6) 0.0514(5) 0.0251(15) Uani 1 1 d . . . . .
C5 C 0.7639(7) 0.0420(7) 0.0131(5) 0.0286(16) Uani 1 1 d . . . . .
C6 C 0.5611(6) 0.1908(7) 0.0015(5) 0.0275(16) Uani 1 1 d . . . . .
C7 C 0.4440(6) 0.2188(7) 0.0413(6) 0.038(2) Uani 1 1 d . . . . .
H7 H 0.3905 0.2896 0.0070 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4080(7) 0.1422(8) 0.1306(6) 0.040(2) Uani 1 1 d . . . . .
H8 H 0.3305 0.1631 0.1566 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6046(6) 0.2861(6) -0.0854(5) 0.0270(15) Uani 1 1 d . . . . .
C10 C 0.5403(6) 0.3418(6) -0.1754(5) 0.0262(15) Uani 1 1 d . . . . .
H9 H 0.4720 0.3151 -0.1851 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5778(6) 0.4367(6) -0.2503(5) 0.0238(15) Uani 1 1 d . . . . .
C12 C 0.5140(6) 0.4938(6) -0.3506(5) 0.0231(15) Uani 1 1 d . . . . .
C13 C 0.6814(6) 0.4748(6) -0.2374(5) 0.0245(15) Uani 1 1 d . . . . .
H13 H 0.7052 0.5394 -0.2880 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7506(6) 0.4180(6) -0.1502(5) 0.0221(14) Uani 1 1 d . . . . .
C15 C 0.7103(6) 0.3236(6) -0.0744(5) 0.0243(15) Uani 1 1 d . . . . .
H15 H 0.7548 0.2848 -0.0154 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8648(6) 0.4561(6) -0.1424(4) 0.0209(14) Uani 1 1 d . . . . .
C17 C 0.9702(6) 0.3730(6) -0.1046(5) 0.0222(14) Uani 1 1 d . . . . .
C18 C 0.9813(6) 0.2377(6) -0.0677(5) 0.0265(15) Uani 1 1 d . . . . .
C19 C 1.0752(6) 0.4157(7) -0.1020(5) 0.0307(17) Uani 1 1 d . . . . .
H19 H 1.1444 0.3596 -0.0743 0.037 Uiso 1 1 calc R U . . .
C20 C 1.0780(7) 0.5402(7) -0.1400(5) 0.0296(16) Uani 1 1 d . . . . .
C21 C 1.1961(8) 0.5787(8) -0.1456(7) 0.044(2) Uani 1 1 d . . . . .
C22 C 0.9729(7) 0.6239(7) -0.1755(5) 0.0309(16) Uani 1 1 d . . . . .
H22 H 0.9728 0.7080 -0.1994 0.037 Uiso 1 1 calc R U . . .
C23 C 0.8679(6) 0.5818(6) -0.1752(5) 0.0279(16) Uani 1 1 d . . . . .
H23 H 0.7974 0.6390 -0.1976 0.033 Uiso 1 1 calc R U . . .
C24 C 1.1122(7) 0.0182(7) 0.2861(5) 0.0343(18) Uani 1 1 d . . . . .
H24 H 1.1849 0.0209 0.2498 0.041 Uiso 1 1 calc R U . . .
C25 C 1.1092(7) 0.0137(7) 0.3873(5) 0.0339(17) Uani 1 1 d . . . . .
H25 H 1.1782 0.0166 0.4178 0.041 Uiso 1 1 calc R U . . .
C26 C 1.0032(6) 0.0051(6) 0.4446(5) 0.0277(15) Uani 1 1 d . . . . .
C27 C 0.9005(7) 0.0124(8) 0.3915(5) 0.0354(18) Uani 1 1 d . . . . .
H27 H 0.8259 0.0132 0.4251 0.043 Uiso 1 1 calc R U . . .
C28 C 0.9113(7) 0.0183(7) 0.2905(6) 0.0377(19) Uani 1 1 d . . . . .
H28 H 0.8424 0.0223 0.2565 0.045 Uiso 1 1 calc R U . . .
C29 C 0.7603(7) -0.3240(8) 0.3806(6) 0.038(2) Uani 1 1 d . . . . .
H29 H 0.7279 -0.3402 0.3270 0.046 Uiso 1 1 calc R U . . .
C30 C 0.8819(7) -0.3325(8) 0.3800(6) 0.041(2) Uani 1 1 d . . . . .
H30 H 0.9299 -0.3540 0.3269 0.049 Uiso 1 1 calc R U . . .
O12 O 0.5919(7) 0.2475(8) 0.2499(6) 0.091(3) Uani 1 1 d G . . . .
H3W H 0.5615 0.2895 0.2910 0.110 Uiso 1 1 d R U . . .
H4W H 0.5818 0.2151 0.3036 0.110 Uiso 1 1 d R U . . .
C31 C 0.9342(6) -0.3087(7) 0.4589(5) 0.0243(15) Uani 1 1 d . . . . .
C32 C 0.8555(6) -0.2795(7) 0.5362(5) 0.0305(16) Uani 1 1 d . . . . .
H32 H 0.8856 -0.2658 0.5922 0.037 Uiso 1 1 calc R U . . .
C33 C 0.7349(6) -0.2709(7) 0.5303(5) 0.0298(17) Uani 1 1 d . . . . .
H33 H 0.6846 -0.2479 0.5817 0.036 Uiso 1 1 calc R U . . .
C34 C 1.0649(6) -0.3104(6) 0.4587(5) 0.0243(15) Uani 1 1 d . . . . .
C35 C 1.1292(6) -0.2790(6) 0.3677(5) 0.0269(16) Uani 1 1 d . . . . .
H35 H 1.0930 -0.2641 0.3055 0.032 Uiso 1 1 calc R U . . .
C36 C 1.2481(6) -0.2698(7) 0.3701(5) 0.0297(17) Uani 1 1 d . . . . .
H36 H 1.2905 -0.2491 0.3084 0.036 Uiso 1 1 calc R U . . .
C37 C 1.2427(6) -0.3208(7) 0.5443(5) 0.0337(19) Uani 1 1 d . . . . .
H37 H 1.2817 -0.3366 0.6054 0.040 Uiso 1 1 calc R U . . .
C38 C 1.1249(6) -0.3312(7) 0.5489(5) 0.0317(18) Uani 1 1 d . . . . .
H38 H 1.0850 -0.3520 0.6119 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.079(4) . ?
Co1 O6 2.083(5) 2_655 ?
Co1 O5 2.097(4) 1_546 ?
Co1 N2 2.157(6) . ?
Co1 N3 2.158(5) 1_455 ?
Co1 O11 2.203(6) . ?
Co1 H1W 1.6431 . ?
Co2 O7 2.007(5) . ?
Co2 N1 2.035(6) . ?
Co2 O8 2.034(5) 2_755 ?
Co2 O4 2.034(6) 2_755 ?
Co2 O3 2.131(5) . ?
Co2 Co2 2.735(2) 2_755 ?
N1 C28 1.337(9) . ?
N1 C24 1.336(9) . ?
N2 C33 1.338(9) . ?
N2 C29 1.345(10) . ?
N3 C36 1.330(8) . ?
N3 C37 1.334(8) . ?
N3 Co1 2.159(5) 1_655 ?
O1 C1 1.245(9) . ?
O2 C1 1.254(10) . ?
O3 C5 1.267(8) . ?
O4 C5 1.255(8) . ?
O4 Co2 2.034(6) 2_755 ?
O5 C12 1.258(8) . ?
O5 Co1 2.097(4) 1_564 ?
O6 C12 1.252(8) . ?
O6 Co1 2.083(5) 2_655 ?
O7 C18 1.257(8) . ?
O8 C18 1.270(8) . ?
O8 Co2 2.034(5) 2_755 ?
O9 C21 1.217(10) . ?
O10 C21 1.288(10) . ?
O10 H10 0.8200 . ?
O11 H1W 0.8442 . ?
O11 H2W 0.8500 . ?
C1 C2 1.502(9) . ?
C2 C8 1.390(10) . ?
C2 C3 1.385(10) . ?
C3 C4 1.390(8) . ?
C3 H3 0.9300 . ?
C4 C6 1.386(9) . ?
C4 C5 1.519(10) . ?
C6 C7 1.402(10) . ?
C6 C9 1.497(8) . ?
C7 C8 1.372(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.394(9) . ?
C9 C15 1.399(9) . ?
C10 C11 1.380(8) . ?
C10 H9 0.9300 . ?
C11 C13 1.387(9) . ?
C11 C12 1.507(8) . ?
C13 C14 1.394(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.398(8) . ?
C14 C16 1.483(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(9) . ?
C16 C23 1.397(9) . ?
C17 C19 1.397(9) . ?
C17 C18 1.476(9) . ?
C19 C20 1.387(10) . ?
C19 H19 0.9300 . ?
C20 C22 1.384(10) . ?
C20 C21 1.496(10) . ?
C22 C23 1.385(9) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.367(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.401(10) . ?
C26 C26 1.480(13) 2_756 ?
C27 C28 1.359(10) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.365(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(10) . ?
C30 H30 0.9300 . ?
O12 H3W 0.8501 . ?
O12 H4W 0.7321 . ?
C31 C32 1.395(10) . ?
C31 C34 1.483(8) . ?
C32 C33 1.362(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.383(9) . ?
C34 C38 1.393(9) . ?
C35 C36 1.384(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.367(9) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O6 92.30(19) . 2_655 ?
O1 Co1 O5 166.83(19) . 1_546 ?
O6 Co1 O5 98.09(19) 2_655 1_546 ?
O1 Co1 N2 87.5(2) . . ?
O6 Co1 N2 86.6(2) 2_655 . ?
O5 Co1 N2 85.10(19) 1_546 . ?
O1 Co1 N3 94.68(19) . 1_455 ?
O6 Co1 N3 91.7(2) 2_655 1_455 ?
O5 Co1 N3 93.09(19) 1_546 1_455 ?
N2 Co1 N3 177.3(2) . 1_455 ?
O1 Co1 O11 87.5(2) . . ?
O6 Co1 O11 179.7(2) 2_655 . ?
O5 Co1 O11 82.2(2) 1_546 . ?
N2 Co1 O11 93.6(2) . . ?
N3 Co1 O11 88.1(2) 1_455 . ?
O1 Co1 H1W 106.5 . . ?
O6 Co1 H1W 161.1 2_655 . ?
O5 Co1 H1W 63.0 1_546 . ?
N2 Co1 H1W 92.0 . . ?
N3 Co1 H1W 88.9 1_455 . ?
O11 Co1 H1W 19.1 . . ?
O7 Co2 N1 95.5(2) . . ?
O7 Co2 O8 165.57(19) . 2_755 ?
N1 Co2 O8 96.7(2) . 2_755 ?
O7 Co2 O4 96.2(2) . 2_755 ?
N1 Co2 O4 101.1(2) . 2_755 ?
O8 Co2 O4 88.9(2) 2_755 2_755 ?
O7 Co2 O3 87.2(2) . . ?
N1 Co2 O3 93.3(2) . . ?
O8 Co2 O3 84.5(2) 2_755 . ?
O4 Co2 O3 164.8(2) 2_755 . ?
O7 Co2 Co2 82.88(14) . 2_755 ?
N1 Co2 Co2 155.69(19) . 2_755 ?
O8 Co2 Co2 82.82(14) 2_755 2_755 ?
O4 Co2 Co2 103.21(16) 2_755 2_755 ?
O3 Co2 Co2 62.43(15) . 2_755 ?
C28 N1 C24 117.2(6) . . ?
C28 N1 Co2 123.8(5) . . ?
C24 N1 Co2 118.7(5) . . ?
C33 N2 C29 116.4(6) . . ?
C33 N2 Co1 121.6(5) . . ?
C29 N2 Co1 122.0(5) . . ?
C36 N3 C37 117.4(6) . . ?
C36 N3 Co1 120.5(5) . 1_655 ?
C37 N3 Co1 121.7(4) . 1_655 ?
C1 O1 Co1 132.2(5) . . ?
C5 O3 Co2 147.1(5) . . ?
C5 O4 Co2 102.5(4) . 2_755 ?
C12 O5 Co1 131.8(4) . 1_564 ?
C12 O6 Co1 138.5(5) . 2_655 ?
C18 O7 Co2 125.8(5) . . ?
C18 O8 Co2 124.1(4) . 2_755 ?
C21 O10 H10 109.5 . . ?
Co1 O11 H1W 39.6 . . ?
Co1 O11 H2W 90.0 . . ?
H1W O11 H2W 129.3 . . ?
O1 C1 O2 125.6(7) . . ?
O1 C1 C2 117.9(7) . . ?
O2 C1 C2 116.5(7) . . ?
C8 C2 C3 117.9(6) . . ?
C8 C2 C1 121.1(7) . . ?
C3 C2 C1 120.7(6) . . ?
C2 C3 C4 121.1(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C6 C4 C3 120.6(7) . . ?
C6 C4 C5 122.0(6) . . ?
C3 C4 C5 117.4(6) . . ?
O4 C5 O3 123.7(7) . . ?
O4 C5 C4 118.8(6) . . ?
O3 C5 C4 117.4(6) . . ?
C4 C6 C7 118.3(6) . . ?
C4 C6 C9 122.4(6) . . ?
C7 C6 C9 119.0(6) . . ?
C8 C7 C6 120.4(7) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C2 C8 C7 121.7(7) . . ?
C2 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C15 119.0(6) . . ?
C10 C9 C6 121.8(6) . . ?
C15 C9 C6 119.1(6) . . ?
C11 C10 C9 120.2(6) . . ?
C11 C10 H9 119.9 . . ?
C9 C10 H9 119.9 . . ?
C10 C11 C13 120.1(6) . . ?
C10 C11 C12 121.2(6) . . ?
C13 C11 C12 118.4(5) . . ?
O5 C12 O6 124.4(6) . . ?
O5 C12 C11 116.2(6) . . ?
O6 C12 C11 119.4(6) . . ?
C11 C13 C14 121.3(6) . . ?
C11 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 117.8(6) . . ?
C13 C14 C16 119.6(5) . . ?
C15 C14 C16 122.5(5) . . ?
C14 C15 C9 121.4(6) . . ?
C14 C15 H15 119.3 . . ?
C9 C15 H15 119.3 . . ?
C17 C16 C23 117.8(6) . . ?
C17 C16 C14 123.4(6) . . ?
C23 C16 C14 118.8(6) . . ?
C16 C17 C19 120.1(6) . . ?
C16 C17 C18 124.2(6) . . ?
C19 C17 C18 115.7(6) . . ?
O8 C18 O7 124.2(6) . . ?
O8 C18 C17 118.2(6) . . ?
O7 C18 C17 117.6(6) . . ?
C20 C19 C17 121.1(6) . . ?
C20 C19 H19 119.5 . . ?
C17 C19 H19 119.5 . . ?
C22 C20 C19 119.1(6) . . ?
C22 C20 C21 122.2(7) . . ?
C19 C20 C21 118.6(7) . . ?
O9 C21 O10 123.8(8) . . ?
O9 C21 C20 121.2(7) . . ?
O10 C21 C20 115.0(7) . . ?
C20 C22 C23 119.7(6) . . ?
C20 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C16 122.1(6) . . ?
C22 C23 H23 119.0 . . ?
C16 C23 H23 119.0 . . ?
N1 C24 C25 123.0(7) . . ?
N1 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C26 C25 C24 119.9(7) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 116.7(6) . . ?
C25 C26 C26 121.9(8) . 2_756 ?
C27 C26 C26 121.3(8) . 2_756 ?
C28 C27 C26 119.2(7) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
N1 C28 C27 123.7(7) . . ?
N1 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?
N2 C29 C30 123.6(7) . . ?
N2 C29 H29 118.2 . . ?
C30 C29 H29 118.2 . . ?
C29 C30 C31 120.0(8) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
H3W O12 H4W 61.0 . . ?
C30 C31 C32 115.9(6) . . ?
C30 C31 C34 121.9(7) . . ?
C32 C31 C34 122.1(6) . . ?
C33 C32 C31 120.4(6) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
N2 C33 C32 123.6(7) . . ?
N2 C33 H33 118.2 . . ?
C32 C33 H33 118.2 . . ?
C35 C34 C38 117.2(6) . . ?
C35 C34 C31 120.9(6) . . ?
C38 C34 C31 121.6(6) . . ?
C36 C35 C34 119.4(6) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
N3 C36 C35 123.1(6) . . ?
N3 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
N3 C37 C38 123.3(6) . . ?
N3 C37 H37 118.3 . . ?
C38 C37 H37 118.3 . . ?
C37 C38 C34 119.6(6) . . ?
C37 C38 H38 120.2 . . ?
C34 C38 H38 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 -9.6(11) . . . . ?
Co1 O1 C1 C2 168.2(4) . . . . ?
O1 C1 C2 C8 150.0(7) . . . . ?
O2 C1 C2 C8 -32.0(11) . . . . ?
O1 C1 C2 C3 -36.8(10) . . . . ?
O2 C1 C2 C3 141.1(8) . . . . ?
C8 C2 C3 C4 3.9(11) . . . . ?
C1 C2 C3 C4 -169.5(6) . . . . ?
C2 C3 C4 C6 -1.7(11) . . . . ?
C2 C3 C4 C5 177.1(6) . . . . ?
Co2 O4 C5 O3 -2.1(8) 2_755 . . . ?
Co2 O4 C5 C4 174.6(5) 2_755 . . . ?
Co2 O3 C5 O4 14.4(14) . . . . ?
Co2 O3 C5 C4 -162.4(6) . . . . ?
C6 C4 C5 O4 -54.8(10) . . . . ?
C3 C4 C5 O4 126.4(7) . . . . ?
C6 C4 C5 O3 122.2(7) . . . . ?
C3 C4 C5 O3 -56.6(9) . . . . ?
C3 C4 C6 C7 -2.1(11) . . . . ?
C5 C4 C6 C7 179.2(7) . . . . ?
C3 C4 C6 C9 170.8(6) . . . . ?
C5 C4 C6 C9 -8.0(11) . . . . ?
C4 C6 C7 C8 3.5(12) . . . . ?
C9 C6 C7 C8 -169.6(7) . . . . ?
C3 C2 C8 C7 -2.4(12) . . . . ?
C1 C2 C8 C7 170.9(7) . . . . ?
C6 C7 C8 C2 -1.3(13) . . . . ?
C4 C6 C9 C10 133.7(8) . . . . ?
C7 C6 C9 C10 -53.5(11) . . . . ?
C4 C6 C9 C15 -48.8(11) . . . . ?
C7 C6 C9 C15 124.0(8) . . . . ?
C15 C9 C10 C11 -3.0(12) . . . . ?
C6 C9 C10 C11 174.5(7) . . . . ?
C9 C10 C11 C13 1.7(12) . . . . ?
C9 C10 C11 C12 176.6(7) . . . . ?
Co1 O5 C12 O6 -24.0(11) 1_564 . . . ?
Co1 O5 C12 C11 157.5(5) 1_564 . . . ?
Co1 O6 C12 O5 107.9(8) 2_655 . . . ?
Co1 O6 C12 C11 -73.7(8) 2_655 . . . ?
C10 C11 C12 O5 150.0(7) . . . . ?
C13 C11 C12 O5 -35.0(10) . . . . ?
C10 C11 C12 O6 -28.5(11) . . . . ?
C13 C11 C12 O6 146.5(7) . . . . ?
C10 C11 C13 C14 0.8(12) . . . . ?
C12 C11 C13 C14 -174.3(7) . . . . ?
C11 C13 C14 C15 -1.9(11) . . . . ?
C11 C13 C14 C16 176.2(6) . . . . ?
C13 C14 C15 C9 0.5(11) . . . . ?
C16 C14 C15 C9 -177.5(7) . . . . ?
C10 C9 C15 C14 2.0(12) . . . . ?
C6 C9 C15 C14 -175.7(7) . . . . ?
C13 C14 C16 C17 -137.8(7) . . . . ?
C15 C14 C16 C17 40.1(11) . . . . ?
C13 C14 C16 C23 41.6(10) . . . . ?
C15 C14 C16 C23 -140.5(7) . . . . ?
C23 C16 C17 C19 -1.0(10) . . . . ?
C14 C16 C17 C19 178.4(6) . . . . ?
C23 C16 C17 C18 -179.6(6) . . . . ?
C14 C16 C17 C18 -0.2(10) . . . . ?
Co2 O8 C18 O7 5.4(10) 2_755 . . . ?
Co2 O8 C18 C17 -177.0(4) 2_755 . . . ?
Co2 O7 C18 O8 -2.6(10) . . . . ?
Co2 O7 C18 C17 179.8(4) . . . . ?
C16 C17 C18 O8 59.6(10) . . . . ?
C19 C17 C18 O8 -119.0(7) . . . . ?
C16 C17 C18 O7 -122.6(7) . . . . ?
C19 C17 C18 O7 58.7(9) . . . . ?
C16 C17 C19 C20 -2.4(11) . . . . ?
C18 C17 C19 C20 176.3(6) . . . . ?
C17 C19 C20 C22 3.8(11) . . . . ?
C17 C19 C20 C21 -173.4(7) . . . . ?
C22 C20 C21 O9 171.9(9) . . . . ?
C19 C20 C21 O9 -11.0(13) . . . . ?
C22 C20 C21 O10 -6.2(12) . . . . ?
C19 C20 C21 O10 170.9(8) . . . . ?
C19 C20 C22 C23 -1.8(11) . . . . ?
C21 C20 C22 C23 175.3(7) . . . . ?
C20 C22 C23 C16 -1.6(11) . . . . ?
C17 C16 C23 C22 3.1(10) . . . . ?
C14 C16 C23 C22 -176.4(6) . . . . ?
C28 N1 C24 C25 1.8(11) . . . . ?
Co2 N1 C24 C25 -171.9(6) . . . . ?
N1 C24 C25 C26 2.4(12) . . . . ?
C24 C25 C26 C27 -5.5(11) . . . . ?
C24 C25 C26 C26 177.5(8) . . . 2_756 ?
C25 C26 C27 C28 4.7(11) . . . . ?
C26 C26 C27 C28 -178.3(8) 2_756 . . . ?
C24 N1 C28 C27 -2.7(12) . . . . ?
Co2 N1 C28 C27 170.7(6) . . . . ?
C26 C27 C28 N1 -0.6(13) . . . . ?
C33 N2 C29 C30 0.1(12) . . . . ?
Co1 N2 C29 C30 -178.2(6) . . . . ?
N2 C29 C30 C31 -0.1(13) . . . . ?
C29 C30 C31 C32 1.2(12) . . . . ?
C29 C30 C31 C34 -176.8(7) . . . . ?
C30 C31 C32 C33 -2.4(11) . . . . ?
C34 C31 C32 C33 175.6(6) . . . . ?
C29 N2 C33 C32 -1.4(11) . . . . ?
Co1 N2 C33 C32 177.0(5) . . . . ?
C31 C32 C33 N2 2.6(11) . . . . ?
C30 C31 C34 C35 30.1(11) . . . . ?
C32 C31 C34 C35 -147.8(7) . . . . ?
C30 C31 C34 C38 -156.6(8) . . . . ?
C32 C31 C34 C38 25.5(11) . . . . ?
C38 C34 C35 C36 0.1(11) . . . . ?
C31 C34 C35 C36 173.7(7) . . . . ?
C37 N3 C36 C35 1.1(11) . . . . ?
Co1 N3 C36 C35 175.2(5) 1_655 . . . ?
C34 C35 C36 N3 -0.4(11) . . . . ?
C36 N3 C37 C38 -1.5(12) . . . . ?
Co1 N3 C37 C38 -175.6(6) 1_655 . . . ?
N3 C37 C38 C34 1.2(13) . . . . ?
C35 C34 C38 C37 -0.5(11) . . . . ?
C31 C34 C38 C37 -174.1(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C37 H37 O5 0.93 2.60 3.156(8) 119.0 1_646
C35 H35 O8 0.93 2.38 3.283(8) 162.5 2_755
O12 H4W O11 0.73 2.26 2.990(10) 173.3 2_656
O12 H3W O5 0.85 2.12 2.971(9) 179.6 2_665
C29 H29 O6 0.93 2.56 3.029(8) 111.4 2_655
C28 H28 O3 0.93 2.49 3.084(9) 122.1 .
C25 H25 O2 0.93 2.52 3.200(10) 129.8 1_655
C24 H24 O4 0.93 2.60 3.185(9) 121.1 2_755
O11 H2W O2 0.85 1.80 2.648(8) 178.6 .
O11 H2W O1 0.85 2.46 2.962(7) 118.2 .
O10 H10 O12 0.82 1.88 2.659(9) 157.1 2_765

_refine_diff_density_max         0.847
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_511-25Cd
_database_code_depnum_ccdc_archive 'CCDC 2074249'
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H19 Cd2 N3 O10'
_chemical_formula_weight         842.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.8475(5)
_cell_length_b                   11.7930(5)
_cell_length_c                   13.6269(6)
_cell_angle_alpha                83.033(4)
_cell_angle_beta                 83.522(4)
_cell_angle_gamma                76.602(4)
_cell_volume                     1676.76(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10820
_cell_measurement_theta_min      3.872
_cell_measurement_theta_max      65.999

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   0.177
_exptl_transmission_factor_max   0.249
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    10.680
_shelx_estimated_absorpt_T_min   0.224
_shelx_estimated_absorpt_T_max   0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_T_max  0.337
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10820
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.872
_diffrn_reflns_theta_max         65.999
_diffrn_reflns_theta_full        65.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5834
_reflns_number_gt                5592
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+1.7530P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5834
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0563
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.10881(2) 0.05848(2) 0.53594(2) 0.01539(6) Uani 1 1 d . . . . .
Cd2 Cd 0.08390(2) 0.18841(2) -0.21707(2) 0.02147(6) Uani 1 1 d . . . . .
N1 N -0.1152(2) 0.31180(19) -0.18492(17) 0.0284(5) Uani 1 1 d . . . . .
N2 N -0.4854(2) 0.5171(2) -0.14296(18) 0.0337(5) Uani 1 1 d . . . . .
H1 H -0.5481 0.4781 -0.1062 0.040 Uiso 1 1 d R U . . .
N3 N -0.6373(3) 0.8523(2) -0.2579(2) 0.0465(7) Uani 1 1 d . . . . .
O1 O 0.13531(17) 0.00536(17) 0.37574(13) 0.0281(4) Uani 1 1 d . . . . .
O2 O 0.00736(16) -0.08299(16) 0.31185(12) 0.0242(4) Uani 1 1 d . . . . .
O3 O 0.2168(2) 0.03425(18) -0.13515(13) 0.0409(5) Uani 1 1 d . . . . .
O4 O 0.0701(2) 0.13961(19) -0.04088(14) 0.0401(5) Uani 1 1 d . . . . .
O5 O 0.73520(17) -0.07150(16) 0.35676(13) 0.0261(4) Uani 1 1 d . . . . .
O6 O 0.72148(18) -0.14493(18) 0.51237(14) 0.0316(4) Uani 1 1 d . . . . .
O7 O 0.15433(18) -0.13285(15) 0.57647(14) 0.0286(4) Uani 1 1 d . . . . .
O8 O 0.02498(18) -0.22203(16) 0.51275(15) 0.0323(4) Uani 1 1 d . . . . .
O9 O 0.2387(2) -0.68773(19) 0.79237(17) 0.0466(6) Uani 1 1 d . . . . .
O10 O 0.1236(2) -0.66493(17) 0.66689(16) 0.0369(5) Uani 1 1 d . . . . .
C1 C 0.1084(2) -0.0462(2) 0.30885(17) 0.0170(5) Uani 1 1 d . . . . .
C2 C 0.1986(2) -0.0589(2) 0.21704(16) 0.0155(5) Uani 1 1 d . . . . .
C3 C 0.1479(2) -0.0077(2) 0.12863(17) 0.0193(5) Uani 1 1 d . . . . .
H3 H 0.0614 0.0260 0.1291 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2241(2) -0.0059(2) 0.03990(17) 0.0202(5) Uani 1 1 d . . . . .
C5 C 0.1675(2) 0.0591(2) -0.05162(18) 0.0230(5) Uani 1 1 d . . . . .
C6 C 0.3526(2) -0.0618(2) 0.03930(18) 0.0246(5) Uani 1 1 d . . . . .
H6 H 0.4040 -0.0654 -0.0202 0.030 Uiso 1 1 calc R U . . .
C7 C 0.4034(2) -0.1118(2) 0.12735(18) 0.0223(5) Uani 1 1 d . . . . .
H7 H 0.4892 -0.1482 0.1259 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3296(2) -0.1093(2) 0.21839(17) 0.0166(5) Uani 1 1 d . . . . .
C9 C 0.3908(2) -0.15567(19) 0.31210(16) 0.0147(4) Uani 1 1 d . . . . .
C10 C 0.5049(2) -0.1274(2) 0.32517(17) 0.0180(5) Uani 1 1 d . . . . .
H10 H 0.5436 -0.0844 0.2741 0.022 Uiso 1 1 calc R U . . .
C11 C 0.5619(2) -0.1625(2) 0.41333(17) 0.0171(5) Uani 1 1 d . . . . .
C12 C 0.6799(2) -0.1243(2) 0.42892(18) 0.0188(5) Uani 1 1 d . . . . .
C13 C 0.5077(2) -0.2306(2) 0.48868(17) 0.0170(5) Uani 1 1 d . . . . .
H13 H 0.5461 -0.2534 0.5477 0.020 Uiso 1 1 calc R U . . .
C14 C 0.3969(2) -0.2650(2) 0.47670(17) 0.0154(4) Uani 1 1 d . . . . .
C15 C 0.3383(2) -0.2253(2) 0.38827(17) 0.0158(5) Uani 1 1 d . . . . .
H15 H 0.2625 -0.2458 0.3802 0.019 Uiso 1 1 calc R U . . .
C16 C 0.3455(2) -0.3480(2) 0.55265(16) 0.0154(5) Uani 1 1 d . . . . .
C17 C 0.2142(2) -0.3361(2) 0.57713(17) 0.0175(5) Uani 1 1 d . . . . .
C18 C 0.1235(2) -0.2211(2) 0.55250(18) 0.0200(5) Uani 1 1 d . . . . .
C19 C 0.1685(2) -0.4281(2) 0.6299(2) 0.0237(5) Uani 1 1 d . . . . .
H19 H 0.0813 -0.4227 0.6407 0.028 Uiso 1 1 calc R U . . .
C20 C 0.2521(2) -0.5290(2) 0.66703(18) 0.0221(5) Uani 1 1 d . . . . .
C21 C 0.2012(3) -0.6332(2) 0.7136(2) 0.0270(6) Uani 1 1 d . . . . .
C22 C 0.3811(2) -0.5346(2) 0.65381(17) 0.0207(5) Uani 1 1 d . . . . .
H22 H 0.4371 -0.5978 0.6840 0.025 Uiso 1 1 calc R U . . .
C23 C 0.4275(2) -0.4462(2) 0.59557(17) 0.0194(5) Uani 1 1 d . . . . .
H23 H 0.5149 -0.4524 0.5849 0.023 Uiso 1 1 calc R U . . .
C24 C -0.1629(3) 0.3952(3) -0.2552(2) 0.0329(6) Uani 1 1 d . . . . .
H24 H -0.1122 0.4054 -0.3139 0.039 Uiso 1 1 calc R U . . .
C25 C -0.2827(3) 0.4665(3) -0.2454(2) 0.0352(7) Uani 1 1 d . . . . .
H25 H -0.3111 0.5236 -0.2961 0.042 Uiso 1 1 calc R U . . .
C26 C -0.3603(3) 0.4520(2) -0.1588(2) 0.0285(6) Uani 1 1 d . . . . .
C27 C -0.3129(3) 0.3645(2) -0.0868(2) 0.0313(6) Uani 1 1 d . . . . .
H27 H -0.3628 0.3508 -0.0283 0.038 Uiso 1 1 calc R U . . .
C28 C -0.1916(3) 0.2980(2) -0.1022(2) 0.0302(6) Uani 1 1 d . . . . .
H28 H -0.1610 0.2403 -0.0526 0.036 Uiso 1 1 calc R U . . .
C29 C -0.5328(3) 0.6295(2) -0.1808(2) 0.0315(6) Uani 1 1 d . . . . .
C30 C -0.4560(3) 0.7084(3) -0.2189(2) 0.0412(7) Uani 1 1 d . . . . .
H30 H -0.3681 0.6859 -0.2176 0.049 Uiso 1 1 calc R U . . .
C31 C -0.5103(4) 0.8169(3) -0.2573(3) 0.0475(8) Uani 1 1 d . . . . .
H31 H -0.4590 0.8683 -0.2839 0.057 Uiso 1 1 calc R U . . .
C32 C -0.7141(3) 0.7827(3) -0.2181(2) 0.0432(8) Uani 1 1 d . . . . .
H32 H -0.8017 0.8101 -0.2175 0.052 Uiso 1 1 calc R U . . .
C33 C -0.6657(3) 0.6709(3) -0.1780(2) 0.0350(7) Uani 1 1 d . . . . .
H33 H -0.7199 0.6231 -0.1493 0.042 Uiso 1 1 calc R U . . .
H2 H -0.676(5) 0.926(4) -0.276(4) 0.087(16) 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
Cd1 O8 2.2082(18) 2_556 ?
Cd1 O7 2.2097(17) . ?
Cd1 O6 2.3012(18) 2_656 ?
Cd1 O1 2.3124(17) . ?
Cd1 O2 2.3153(16) 2_556 ?
Cd1 O5 2.3996(17) 2_656 ?
Cd1 C12 2.692(2) 2_656 ?
Cd1 Cd1 3.2853(3) 2_556 ?
Cd2 O10 2.2816(19) 1_564 ?
Cd2 O3 2.299(2) . ?
Cd2 O2 2.3329(17) 2 ?
Cd2 N1 2.336(2) . ?
Cd2 O4 2.3962(19) . ?
Cd2 O9 2.490(2) 1_564 ?
Cd2 C21 2.725(3) 1_564 ?
N1 C28 1.338(4) . ?
N1 C24 1.342(4) . ?
N2 C29 1.366(4) . ?
N2 C26 1.403(4) . ?
N2 H1 0.9677 . ?
N3 C32 1.330(5) . ?
N3 C31 1.344(5) . ?
N3 H2 0.89(5) . ?
O1 C1 1.250(3) . ?
O2 C1 1.264(3) . ?
O2 Cd1 2.3153(16) 2_556 ?
O2 Cd2 2.3329(17) 2 ?
O3 C5 1.240(3) . ?
O4 C5 1.254(3) . ?
O5 C12 1.267(3) . ?
O5 Cd1 2.3996(17) 2_656 ?
O6 C12 1.246(3) . ?
O6 Cd1 2.3011(18) 2_656 ?
O7 C18 1.253(3) . ?
O8 C18 1.254(3) . ?
O8 Cd1 2.2082(18) 2_556 ?
O9 C21 1.241(4) . ?
O9 Cd2 2.490(2) 1_546 ?
O10 C21 1.256(4) . ?
O10 Cd2 2.2816(19) 1_546 ?
C1 C2 1.499(3) . ?
C2 C3 1.392(3) . ?
C2 C8 1.409(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9300 . ?
C4 C6 1.397(4) . ?
C4 C5 1.498(3) . ?
C6 C7 1.385(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.491(3) . ?
C9 C10 1.389(3) . ?
C9 C15 1.398(3) . ?
C10 C11 1.387(3) . ?
C10 H10 0.9300 . ?
C11 C13 1.389(3) . ?
C11 C12 1.496(3) . ?
C12 Cd1 2.692(2) 2_656 ?
C13 C14 1.386(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.405(3) . ?
C14 C16 1.489(3) . ?
C15 H15 0.9300 . ?
C16 C23 1.396(3) . ?
C16 C17 1.405(3) . ?
C17 C19 1.385(3) . ?
C17 C18 1.505(3) . ?
C19 C20 1.397(4) . ?
C19 H19 0.9300 . ?
C20 C22 1.377(4) . ?
C20 C21 1.505(3) . ?
C21 Cd2 2.725(3) 1_546 ?
C22 C23 1.387(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.376(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.384(4) . ?
C27 C28 1.375(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.406(4) . ?
C29 C33 1.409(4) . ?
C30 C31 1.348(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.371(4) . ?
C32 H32 0.9300 . ?
C33 H33 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
O8 Cd1 O7 151.11(7) 2_556 . ?
O8 Cd1 O6 90.61(7) 2_556 2_656 ?
O7 Cd1 O6 116.57(7) . 2_656 ?
O8 Cd1 O1 89.58(7) 2_556 . ?
O7 Cd1 O1 83.49(7) . . ?
O6 Cd1 O1 85.32(7) 2_656 . ?
O8 Cd1 O2 83.64(7) 2_556 2_556 ?
O7 Cd1 O2 89.42(7) . 2_556 ?
O6 Cd1 O2 121.80(6) 2_656 2_556 ?
O1 Cd1 O2 151.96(6) . 2_556 ?
O8 Cd1 O5 117.68(7) 2_556 2_656 ?
O7 Cd1 O5 87.55(7) . 2_656 ?
O6 Cd1 O5 55.58(6) 2_656 2_656 ?
O1 Cd1 O5 129.88(6) . 2_656 ?
O2 Cd1 O5 76.56(6) 2_556 2_656 ?
O8 Cd1 C12 105.44(7) 2_556 2_656 ?
O7 Cd1 C12 103.37(7) . 2_656 ?
O6 Cd1 C12 27.51(7) 2_656 2_656 ?
O1 Cd1 C12 108.21(7) . 2_656 ?
O2 Cd1 C12 99.82(7) 2_556 2_656 ?
O5 Cd1 C12 28.08(7) 2_656 2_656 ?
O8 Cd1 Cd1 81.73(5) 2_556 2_556 ?
O7 Cd1 Cd1 70.23(5) . 2_556 ?
O6 Cd1 Cd1 146.34(5) 2_656 2_556 ?
O1 Cd1 Cd1 62.02(5) . 2_556 ?
O2 Cd1 Cd1 90.04(4) 2_556 2_556 ?
O5 Cd1 Cd1 154.29(4) 2_656 2_556 ?
C12 Cd1 Cd1 168.31(5) 2_656 2_556 ?
O10 Cd2 O3 132.02(8) 1_564 . ?
O10 Cd2 O2 100.55(7) 1_564 2 ?
O3 Cd2 O2 98.85(7) . 2 ?
O10 Cd2 N1 85.78(8) 1_564 . ?
O3 Cd2 N1 137.72(7) . . ?
O2 Cd2 N1 89.76(7) 2 . ?
O10 Cd2 O4 140.46(8) 1_564 . ?
O3 Cd2 O4 55.18(7) . . ?
O2 Cd2 O4 117.49(7) 2 . ?
N1 Cd2 O4 84.10(7) . . ?
O10 Cd2 O9 54.26(7) 1_564 1_564 ?
O3 Cd2 O9 89.08(8) . 1_564 ?
O2 Cd2 O9 148.83(7) 2 1_564 ?
N1 Cd2 O9 104.51(8) . 1_564 ?
O4 Cd2 O9 91.80(8) . 1_564 ?
O10 Cd2 C21 27.27(8) 1_564 1_564 ?
O3 Cd2 C21 112.31(9) . 1_564 ?
O2 Cd2 C21 126.40(7) 2 1_564 ?
N1 Cd2 C21 94.37(8) . 1_564 ?
O4 Cd2 C21 116.09(8) . 1_564 ?
O9 Cd2 C21 27.06(8) 1_564 1_564 ?
C28 N1 C24 116.6(2) . . ?
C28 N1 Cd2 123.45(17) . . ?
C24 N1 Cd2 119.71(19) . . ?
C29 N2 C26 126.8(3) . . ?
C29 N2 H1 114.7 . . ?
C26 N2 H1 118.3 . . ?
C32 N3 C31 121.3(3) . . ?
C32 N3 H2 116(3) . . ?
C31 N3 H2 122(3) . . ?
C1 O1 Cd1 152.40(17) . . ?
C1 O2 Cd1 110.48(14) . 2_556 ?
C1 O2 Cd2 138.38(15) . 2 ?
Cd1 O2 Cd2 110.60(7) 2_556 2 ?
C5 O3 Cd2 93.95(16) . . ?
C5 O4 Cd2 89.08(15) . . ?
C12 O5 Cd1 88.89(14) . 2_656 ?
C12 O6 Cd1 93.98(14) . 2_656 ?
C18 O7 Cd1 137.44(17) . . ?
C18 O8 Cd1 121.77(16) . 2_556 ?
C21 O9 Cd2 87.05(17) . 1_546 ?
C21 O10 Cd2 96.42(16) . 1_546 ?
O1 C1 O2 124.1(2) . . ?
O1 C1 C2 117.6(2) . . ?
O2 C1 C2 118.2(2) . . ?
C3 C2 C8 120.5(2) . . ?
C3 C2 C1 115.9(2) . . ?
C8 C2 C1 123.4(2) . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C6 118.9(2) . . ?
C3 C4 C5 119.2(2) . . ?
C6 C4 C5 121.9(2) . . ?
O3 C5 O4 121.5(2) . . ?
O3 C5 C4 120.6(2) . . ?
O4 C5 C4 117.9(2) . . ?
C7 C6 C4 119.9(2) . . ?
C7 C6 H6 120.0 . . ?
C4 C6 H6 120.0 . . ?
C6 C7 C8 122.1(2) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C2 117.3(2) . . ?
C7 C8 C9 120.0(2) . . ?
C2 C8 C9 122.7(2) . . ?
C10 C9 C15 118.2(2) . . ?
C10 C9 C8 118.6(2) . . ?
C15 C9 C8 123.2(2) . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C13 120.1(2) . . ?
C10 C11 C12 120.2(2) . . ?
C13 C11 C12 119.6(2) . . ?
O6 C12 O5 121.5(2) . . ?
O6 C12 C11 119.4(2) . . ?
O5 C12 C11 119.1(2) . . ?
O6 C12 Cd1 58.52(12) . 2_656 ?
O5 C12 Cd1 63.03(12) . 2_656 ?
C11 C12 Cd1 177.90(17) . 2_656 ?
C14 C13 C11 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C11 C13 H13 119.7 . . ?
C13 C14 C15 118.4(2) . . ?
C13 C14 C16 120.9(2) . . ?
C15 C14 C16 120.6(2) . . ?
C9 C15 C14 121.7(2) . . ?
C9 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C23 C16 C17 118.0(2) . . ?
C23 C16 C14 120.1(2) . . ?
C17 C16 C14 121.7(2) . . ?
C19 C17 C16 119.9(2) . . ?
C19 C17 C18 119.7(2) . . ?
C16 C17 C18 120.3(2) . . ?
O7 C18 O8 126.4(2) . . ?
O7 C18 C17 115.2(2) . . ?
O8 C18 C17 118.4(2) . . ?
C17 C19 C20 120.7(2) . . ?
C17 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C22 C20 C19 119.3(2) . . ?
C22 C20 C21 120.8(2) . . ?
C19 C20 C21 119.7(2) . . ?
O9 C21 O10 121.9(2) . . ?
O9 C21 C20 121.1(3) . . ?
O10 C21 C20 116.8(2) . . ?
O9 C21 Cd2 65.89(15) . 1_546 ?
O10 C21 Cd2 56.32(13) . 1_546 ?
C20 C21 Cd2 172.7(2) . 1_546 ?
C20 C22 C23 120.0(2) . . ?
C20 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C16 121.3(2) . . ?
C22 C23 H23 119.4 . . ?
C16 C23 H23 119.4 . . ?
N1 C24 C25 123.7(3) . . ?
N1 C24 H24 118.1 . . ?
C25 C24 H24 118.1 . . ?
C24 C25 C26 119.1(3) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 117.6(3) . . ?
C27 C26 N2 118.8(3) . . ?
C25 C26 N2 123.5(3) . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
N1 C28 C27 123.5(3) . . ?
N1 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
N2 C29 C30 123.4(3) . . ?
N2 C29 C33 118.8(3) . . ?
C30 C29 C33 117.8(3) . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
N3 C31 C30 121.2(3) . . ?
N3 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
N3 C32 C33 120.8(3) . . ?
N3 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C29 119.1(3) . . ?
C32 C33 H33 120.4 . . ?
C29 C33 H33 120.4 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.056 328 95 ' '
_platon_squeeze_details          
;
;
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 16.9(5) . . . . ?
Cd1 O1 C1 C2 -166.7(3) . . . . ?
Cd1 O2 C1 O1 -5.8(3) 2_556 . . . ?
Cd2 O2 C1 O1 -176.09(17) 2 . . . ?
Cd1 O2 C1 C2 177.81(16) 2_556 . . . ?
Cd2 O2 C1 C2 7.5(4) 2 . . . ?
O1 C1 C2 C3 -120.1(2) . . . . ?
O2 C1 C2 C3 56.6(3) . . . . ?
O1 C1 C2 C8 54.2(3) . . . . ?
O2 C1 C2 C8 -129.1(2) . . . . ?
C8 C2 C3 C4 0.6(4) . . . . ?
C1 C2 C3 C4 175.1(2) . . . . ?
C2 C3 C4 C6 3.1(4) . . . . ?
C2 C3 C4 C5 -174.8(2) . . . . ?
Cd2 O3 C5 O4 5.8(3) . . . . ?
Cd2 O3 C5 C4 -173.3(2) . . . . ?
Cd2 O4 C5 O3 -5.6(3) . . . . ?
Cd2 O4 C5 C4 173.6(2) . . . . ?
C3 C4 C5 O3 -157.4(3) . . . . ?
C6 C4 C5 O3 24.6(4) . . . . ?
C3 C4 C5 O4 23.4(4) . . . . ?
C6 C4 C5 O4 -154.5(3) . . . . ?
C3 C4 C6 C7 -3.7(4) . . . . ?
C5 C4 C6 C7 174.2(2) . . . . ?
C4 C6 C7 C8 0.5(4) . . . . ?
C6 C7 C8 C2 3.3(4) . . . . ?
C6 C7 C8 C9 -175.0(2) . . . . ?
C3 C2 C8 C7 -3.8(3) . . . . ?
C1 C2 C8 C7 -177.8(2) . . . . ?
C3 C2 C8 C9 174.4(2) . . . . ?
C1 C2 C8 C9 0.3(4) . . . . ?
C7 C8 C9 C10 43.5(3) . . . . ?
C2 C8 C9 C10 -134.6(2) . . . . ?
C7 C8 C9 C15 -137.3(2) . . . . ?
C2 C8 C9 C15 44.6(3) . . . . ?
C15 C9 C10 C11 -3.1(3) . . . . ?
C8 C9 C10 C11 176.2(2) . . . . ?
C9 C10 C11 C13 2.5(4) . . . . ?
C9 C10 C11 C12 -175.8(2) . . . . ?
Cd1 O6 C12 O5 0.0(3) 2_656 . . . ?
Cd1 O6 C12 C11 -179.82(19) 2_656 . . . ?
Cd1 O5 C12 O6 0.0(2) 2_656 . . . ?
Cd1 O5 C12 C11 179.8(2) 2_656 . . . ?
C10 C11 C12 O6 171.7(2) . . . . ?
C13 C11 C12 O6 -6.6(4) . . . . ?
C10 C11 C12 O5 -8.2(3) . . . . ?
C13 C11 C12 O5 173.5(2) . . . . ?
C10 C11 C13 C14 0.4(4) . . . . ?
C12 C11 C13 C14 178.7(2) . . . . ?
C11 C13 C14 C15 -2.6(3) . . . . ?
C11 C13 C14 C16 173.6(2) . . . . ?
C10 C9 C15 C14 0.9(3) . . . . ?
C8 C9 C15 C14 -178.3(2) . . . . ?
C13 C14 C15 C9 1.9(3) . . . . ?
C16 C14 C15 C9 -174.3(2) . . . . ?
C13 C14 C16 C23 -42.6(3) . . . . ?
C15 C14 C16 C23 133.5(2) . . . . ?
C13 C14 C16 C17 142.8(2) . . . . ?
C15 C14 C16 C17 -41.1(3) . . . . ?
C23 C16 C17 C19 -9.6(4) . . . . ?
C14 C16 C17 C19 165.1(2) . . . . ?
C23 C16 C17 C18 166.1(2) . . . . ?
C14 C16 C17 C18 -19.2(3) . . . . ?
Cd1 O7 C18 O8 -21.3(4) . . . . ?
Cd1 O7 C18 C17 160.24(17) . . . . ?
Cd1 O8 C18 O7 5.7(3) 2_556 . . . ?
Cd1 O8 C18 C17 -175.88(15) 2_556 . . . ?
C19 C17 C18 O7 128.0(3) . . . . ?
C16 C17 C18 O7 -47.8(3) . . . . ?
C19 C17 C18 O8 -50.5(3) . . . . ?
C16 C17 C18 O8 133.7(2) . . . . ?
C16 C17 C19 C20 5.9(4) . . . . ?
C18 C17 C19 C20 -169.9(2) . . . . ?
C17 C19 C20 C22 2.3(4) . . . . ?
C17 C19 C20 C21 -172.9(2) . . . . ?
Cd2 O9 C21 O10 -5.6(3) 1_546 . . . ?
Cd2 O9 C21 C20 177.6(2) 1_546 . . . ?
Cd2 O10 C21 O9 6.2(3) 1_546 . . . ?
Cd2 O10 C21 C20 -176.92(19) 1_546 . . . ?
C22 C20 C21 O9 49.0(4) . . . . ?
C19 C20 C21 O9 -135.8(3) . . . . ?
C22 C20 C21 O10 -127.9(3) . . . . ?
C19 C20 C21 O10 47.2(4) . . . . ?
C19 C20 C22 C23 -6.6(4) . . . . ?
C21 C20 C22 C23 168.6(2) . . . . ?
C20 C22 C23 C16 2.6(4) . . . . ?
C17 C16 C23 C22 5.5(3) . . . . ?
C14 C16 C23 C22 -169.3(2) . . . . ?
C28 N1 C24 C25 1.2(4) . . . . ?
Cd2 N1 C24 C25 175.5(2) . . . . ?
N1 C24 C25 C26 -0.6(5) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C24 C25 C26 N2 -177.5(3) . . . . ?
C29 N2 C26 C27 152.6(3) . . . . ?
C29 N2 C26 C25 -30.8(5) . . . . ?
C25 C26 C27 C28 1.5(4) . . . . ?
N2 C26 C27 C28 178.4(3) . . . . ?
C24 N1 C28 C27 -0.5(4) . . . . ?
Cd2 N1 C28 C27 -174.5(2) . . . . ?
C26 C27 C28 N1 -0.9(4) . . . . ?
C26 N2 C29 C30 -18.6(5) . . . . ?
C26 N2 C29 C33 164.3(3) . . . . ?
N2 C29 C30 C31 178.3(3) . . . . ?
C33 C29 C30 C31 -4.6(5) . . . . ?
C32 N3 C31 C30 2.0(5) . . . . ?
C29 C30 C31 N3 1.5(5) . . . . ?
C31 N3 C32 C33 -2.2(5) . . . . ?
N3 C32 C33 C29 -1.1(5) . . . . ?
N2 C29 C33 C32 -178.4(3) . . . . ?
C30 C29 C33 C32 4.3(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H2 O5 0.89(5) 1.94(5) 2.799(3) 161(5) 2_565
N3 H2 O3 0.89(5) 2.46(5) 2.934(3) 113(4) 1_465
C28 H28 O4 0.93 2.53 3.154(3) 125.0 .
C24 H24 O10 0.93 2.49 3.116(4) 124.5 1_564

_refine_diff_density_max         0.519
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_498-19Mn1
_database_code_depnum_ccdc_archive 'CCDC 2074245'
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H37 Mn2 N6 O11.50'
_chemical_formula_weight         1051.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+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                   28.6580(12)
_cell_length_b                   16.9898(7)
_cell_length_c                   21.7317(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.975(4)
_cell_angle_gamma                90
_cell_volume                     10172.4(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19701
_cell_measurement_theta_min      3.961
_cell_measurement_theta_max      69.950

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             4312
_exptl_transmission_factor_min   0.398
_exptl_transmission_factor_max   0.399
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.602
_shelx_estimated_absorpt_T_min   0.417
_shelx_estimated_absorpt_T_max   0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_T_max  0.460
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19701
_diffrn_reflns_av_unetI/netI     0.1229
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.961
_diffrn_reflns_theta_max         69.950
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9418
_reflns_number_gt                4934
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9418
_refine_ls_number_parameters     655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.1868
_refine_ls_wR_factor_gt          0.1528
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.99895(3) 0.65908(5) 0.16812(4) 0.0413(2) Uani 1 1 d . . . . .
Mn2 Mn 0.82051(3) 0.18614(5) 0.36469(4) 0.0500(3) Uani 1 1 d . . . . .
N1 N 0.95788(18) 0.5825(3) 0.0984(2) 0.0609(14) Uani 1 1 d . . . . .
N2 N 0.99934(17) 0.7158(3) 0.0839(2) 0.0515(12) Uani 1 1 d . . . . .
N3 N 0.82342(17) 0.1943(3) 0.4599(2) 0.0519(12) Uani 1 1 d . . . . .
N4 N 0.77020(17) 0.1020(3) 0.3709(2) 0.0581(14) Uani 1 1 d . . . . .
N5 N 0.87590(19) 0.1093(3) 0.3679(2) 0.0597(13) Uani 1 1 d . . . . .
N6 N 0.81625(17) 0.1785(3) 0.2688(2) 0.0516(12) Uani 1 1 d . . . . .
O1 O 0.95798(12) 0.7456(2) 0.28162(14) 0.0406(8) Uani 1 1 d . . . . .
O2 O 0.93905(12) 0.7152(2) 0.17657(15) 0.0468(9) Uani 1 1 d . . . . .
O3 O 0.84621(17) 1.0268(3) 0.0552(2) 0.0718(13) Uani 1 1 d . . . . .
H3 H 0.8489 1.0422 0.0206 0.108 Uiso 1 1 calc R U . . .
O4 O 0.92216(16) 0.9862(3) 0.0696(2) 0.0866(16) Uani 1 1 d . . . . .
O5 O 0.8211(2) 0.7976(3) 0.4926(2) 0.0949(18) Uani 1 1 d . . . . .
O6 O 0.85180(18) 0.9031(2) 0.45880(18) 0.0723(14) Uani 1 1 d . . . . .
O7 O 0.94031(12) 0.6023(2) 0.33990(16) 0.0459(9) Uani 1 1 d . . . . .
O8 O 0.92334(15) 0.5215(3) 0.2569(2) 0.0762(15) Uani 1 1 d . . . . .
O9 O 0.78121(12) 0.2972(2) 0.35106(17) 0.0483(9) Uani 1 1 d . . . . .
O10 O 0.86060(13) 0.2894(2) 0.36490(17) 0.0475(9) Uani 1 1 d . . . . .
O11 O 1.0000 0.5929(3) 0.2500 0.0446(12) Uani 1 2 d S T P . .
H1W H 1.0257 0.5694 0.2478 0.054 Uiso 0.5 1 d R U P . .
H2W H 0.9743 0.5694 0.2522 0.054 Uiso 0.5 1 d R U P . .
O12 O 0.7760(3) 0.6485(4) 0.4999(3) 0.181(3) Uani 1 1 d . . . . .
H3W H 0.7896 0.6925 0.4978 0.218 Uiso 1 1 d R U . . .
H4W H 0.7483 0.6633 0.5026 0.218 Uiso 1 1 d R U . . .
C1 C 0.93536(16) 0.7554(3) 0.2236(2) 0.0345(11) Uani 1 1 d . . . . .
C2 C 0.90095(17) 0.8242(3) 0.2068(2) 0.0329(11) Uani 1 1 d . . . . .
C3 C 0.90734(18) 0.8721(3) 0.1583(2) 0.0395(12) Uani 1 1 d . . . . .
H3A H 0.9319 0.8612 0.1392 0.047 Uiso 1 1 calc R U . . .
C4 C 0.87671(18) 0.9373(3) 0.1378(2) 0.0381(12) Uani 1 1 d . . . . .
C5 C 0.8841(2) 0.9866(3) 0.0839(2) 0.0472(13) Uani 1 1 d . . . . .
C6 C 0.83989(18) 0.9525(3) 0.1650(2) 0.0446(13) Uani 1 1 d . . . . .
H6 H 0.8188 0.9943 0.1506 0.054 Uiso 1 1 calc R U . . .
C7 C 0.83417(18) 0.9039(3) 0.2153(2) 0.0386(12) Uani 1 1 d . . . . .
H7 H 0.8098 0.9154 0.2347 0.046 Uiso 1 1 calc R U . . .
C8 C 0.86395(17) 0.8396(3) 0.2364(2) 0.0328(10) Uani 1 1 d . . . . .
C9 C 0.85592(16) 0.7913(3) 0.2896(2) 0.0312(10) Uani 1 1 d . . . . .
C10 C 0.85101(18) 0.8301(3) 0.3443(2) 0.0409(12) Uani 1 1 d . . . . .
H10 H 0.8536 0.8847 0.3466 0.049 Uiso 1 1 calc R U . . .
C11 C 0.84238(19) 0.7886(3) 0.3950(2) 0.0401(12) Uani 1 1 d . . . . .
C12 C 0.8388(2) 0.8321(3) 0.4542(3) 0.0553(16) Uani 1 1 d . . . . .
C13 C 0.83810(17) 0.7083(3) 0.3912(2) 0.0383(12) Uani 1 1 d . . . . .
H13 H 0.8321 0.6806 0.4251 0.046 Uiso 1 1 calc R U . . .
C14 C 0.84253(17) 0.6669(3) 0.3377(2) 0.0328(11) Uani 1 1 d . . . . .
C15 C 0.85150(16) 0.7093(3) 0.2876(2) 0.0346(11) Uani 1 1 d . . . . .
H15 H 0.8547 0.6825 0.2517 0.041 Uiso 1 1 calc R U . . .
C16 C 0.83685(17) 0.5801(3) 0.3374(2) 0.0346(11) Uani 1 1 d . . . . .
C17 C 0.86970(17) 0.5278(3) 0.3214(2) 0.0333(11) Uani 1 1 d . . . . .
C18 C 0.91414(18) 0.5524(3) 0.3041(2) 0.0409(12) Uani 1 1 d . . . . .
C19 C 0.86319(17) 0.4468(3) 0.3260(2) 0.0355(11) Uani 1 1 d . . . . .
H19 H 0.8850 0.4127 0.3151 0.043 Uiso 1 1 calc R U . . .
C20 C 0.82524(17) 0.4156(3) 0.3461(2) 0.0353(11) Uani 1 1 d . . . . .
C21 C 0.82206(19) 0.3301(3) 0.3545(2) 0.0407(12) Uani 1 1 d . . . . .
C22 C 0.79120(18) 0.4674(3) 0.3596(2) 0.0423(12) Uani 1 1 d . . . . .
H22 H 0.7644 0.4479 0.3709 0.051 Uiso 1 1 calc R U . . .
C23 C 0.79783(18) 0.5486(3) 0.3559(2) 0.0403(12) Uani 1 1 d . . . . .
H23 H 0.7756 0.5825 0.3661 0.048 Uiso 1 1 calc R U . . .
C24 C 0.9374(3) 0.5142(5) 0.1083(4) 0.096(3) Uani 1 1 d . . . . .
H24 H 0.9370 0.5017 0.1498 0.115 Uiso 1 1 calc R U . . .
C25 C 0.9168(4) 0.4611(6) 0.0598(5) 0.137(4) Uani 1 1 d . . . . .
H25 H 0.9028 0.4144 0.0681 0.165 Uiso 1 1 calc R U . . .
C26 C 0.9180(4) 0.4805(7) 0.0000(5) 0.154(5) Uani 1 1 d . . . . .
H26 H 0.9048 0.4465 -0.0338 0.185 Uiso 1 1 calc R U . . .
C27 C 0.9383(4) 0.5493(6) -0.0112(4) 0.124(4) Uani 1 1 d . . . . .
H27 H 0.9391 0.5621 -0.0525 0.149 Uiso 1 1 calc R U . . .
C28 C 0.9578(2) 0.6001(4) 0.0387(3) 0.071(2) Uani 1 1 d . . . . .
C29 C 0.9801(2) 0.6753(4) 0.0300(3) 0.0657(19) Uani 1 1 d . . . . .
C30 C 0.9816(4) 0.7040(5) -0.0283(3) 0.105(3) Uani 1 1 d . . . . .
H30 H 0.9671 0.6758 -0.0654 0.125 Uiso 1 1 calc R U . . .
C31 C 1.0033(4) 0.7713(6) -0.0322(4) 0.132(4) Uani 1 1 d . . . . .
H31 H 1.0032 0.7907 -0.0723 0.159 Uiso 1 1 calc R U . . .
C32 C 1.0266(3) 0.8143(5) 0.0227(3) 0.103(3) Uani 1 1 d . . . . .
H32 H 1.0442 0.8598 0.0213 0.124 Uiso 1 1 calc R U . . .
C33 C 1.0211(2) 0.7834(4) 0.0796(3) 0.0702(19) Uani 1 1 d . . . . .
H33 H 1.0334 0.8121 0.1170 0.084 Uiso 1 1 calc R U . . .
C34 C 0.8482(2) 0.2491(4) 0.5015(3) 0.0555(15) Uani 1 1 d . . . . .
H34 H 0.8719 0.2786 0.4901 0.067 Uiso 1 1 calc R U . . .
C35 C 0.8400(2) 0.2627(4) 0.5594(3) 0.0641(18) Uani 1 1 d . . . . .
H35 H 0.8584 0.2997 0.5873 0.077 Uiso 1 1 calc R U . . .
C36 C 0.8046(2) 0.2217(4) 0.5760(3) 0.069(2) Uani 1 1 d . . . . .
H36 H 0.7975 0.2319 0.6145 0.083 Uiso 1 1 calc R U . . .
C37 C 0.7790(2) 0.1640(4) 0.5345(3) 0.0641(18) Uani 1 1 d . . . . .
H37 H 0.7555 0.1340 0.5458 0.077 Uiso 1 1 calc R U . . .
C38 C 0.7887(2) 0.1520(3) 0.4774(3) 0.0523(15) Uani 1 1 d . . . . .
C39 C 0.7639(2) 0.0942(4) 0.4286(3) 0.0606(18) Uani 1 1 d . . . . .
C40 C 0.7361(3) 0.0335(4) 0.4415(4) 0.095(3) Uani 1 1 d . . . . .
H40 H 0.7325 0.0271 0.4824 0.114 Uiso 1 1 calc R U . . .
C41 C 0.7139(3) -0.0177(5) 0.3929(4) 0.127(4) Uani 1 1 d . . . . .
H41 H 0.6948 -0.0586 0.4008 0.153 Uiso 1 1 calc R U . . .
C42 C 0.7199(3) -0.0081(5) 0.3345(4) 0.114(4) Uani 1 1 d . . . . .
H42 H 0.7051 -0.0421 0.3013 0.137 Uiso 1 1 calc R U . . .
C43 C 0.7482(3) 0.0525(4) 0.3246(3) 0.086(3) Uani 1 1 d . . . . .
H43 H 0.7523 0.0595 0.2839 0.103 Uiso 1 1 calc R U . . .
C44 C 0.9028(3) 0.0719(4) 0.4189(3) 0.078(2) Uani 1 1 d . . . . .
H44 H 0.8949 0.0782 0.4574 0.094 Uiso 1 1 calc R U . . .
C45 C 0.9405(3) 0.0259(5) 0.4187(4) 0.097(3) Uani 1 1 d . . . . .
H45 H 0.9585 0.0019 0.4562 0.116 Uiso 1 1 calc R U . . .
C46 C 0.9524(3) 0.0145(5) 0.3620(5) 0.114(3) Uani 1 1 d . . . . .
H46 H 0.9786 -0.0170 0.3606 0.137 Uiso 1 1 calc R U . . .
C47 C 0.9239(3) 0.0516(5) 0.3058(4) 0.091(2) Uani 1 1 d . . . . .
H47 H 0.9303 0.0442 0.2665 0.110 Uiso 1 1 calc R U . . .
C48 C 0.8863(2) 0.0991(3) 0.3116(3) 0.0589(16) Uani 1 1 d . . . . .
C49 C 0.8544(2) 0.1418(3) 0.2569(3) 0.0554(15) Uani 1 1 d . . . . .
C50 C 0.8613(3) 0.1450(4) 0.1971(3) 0.078(2) Uani 1 1 d . . . . .
H50 H 0.8875 0.1186 0.1891 0.093 Uiso 1 1 calc R U . . .
C51 C 0.8294(3) 0.1877(5) 0.1476(3) 0.092(3) Uani 1 1 d . . . . .
H51 H 0.8339 0.1903 0.1068 0.111 Uiso 1 1 calc R U . . .
C52 C 0.7918(3) 0.2251(4) 0.1619(3) 0.072(2) Uani 1 1 d . . . . .
H52 H 0.7700 0.2545 0.1307 0.086 Uiso 1 1 calc R U . . .
C53 C 0.7860(2) 0.2195(4) 0.2223(3) 0.0579(16) Uani 1 1 d . . . . .
H53 H 0.7599 0.2452 0.2311 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 2.016(3) . ?
Mn1 O1 2.034(3) 2_755 ?
Mn1 O7 2.039(3) 2_755 ?
Mn1 N2 2.072(5) . ?
Mn1 N1 2.095(5) . ?
Mn1 O11 2.098(3) . ?
Mn2 N5 2.042(5) . ?
Mn2 N3 2.052(4) . ?
Mn2 N6 2.058(4) . ?
Mn2 N4 2.062(4) . ?
Mn2 O10 2.097(4) . ?
Mn2 O9 2.176(4) . ?
N1 C28 1.331(8) . ?
N1 C24 1.345(8) . ?
N2 C33 1.322(8) . ?
N2 C29 1.339(7) . ?
N3 C34 1.355(7) . ?
N3 C38 1.364(6) . ?
N4 C39 1.321(7) . ?
N4 C43 1.330(7) . ?
N5 C44 1.326(7) . ?
N5 C48 1.348(7) . ?
N6 C53 1.333(7) . ?
N6 C49 1.343(7) . ?
O1 C1 1.259(5) . ?
O1 Mn1 2.034(3) 2_755 ?
O2 C1 1.258(5) . ?
O3 C5 1.290(6) . ?
O3 H3 0.8200 . ?
O4 C5 1.213(6) . ?
O5 C12 1.236(6) . ?
O6 C12 1.260(6) . ?
O7 C18 1.251(6) . ?
O7 Mn1 2.039(3) 2_755 ?
O8 C18 1.243(6) . ?
O9 C21 1.281(6) . ?
O10 C21 1.270(6) . ?
O11 Mn1 2.098(3) 2_755 ?
O11 H1W 0.8501 . ?
O11 H2W 0.8501 . ?
O12 H3W 0.8501 . ?
O12 H4W 0.8500 . ?
C1 C2 1.509(6) . ?
C2 C3 1.383(6) . ?
C2 C8 1.407(6) . ?
C3 C4 1.408(7) . ?
C3 H3A 0.9300 . ?
C4 C6 1.369(7) . ?
C4 C5 1.502(6) . ?
C6 C7 1.415(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.488(6) . ?
C9 C15 1.398(6) . ?
C9 C10 1.399(6) . ?
C10 C11 1.388(6) . ?
C10 H10 0.9300 . ?
C11 C13 1.371(6) . ?
C11 C12 1.511(6) . ?
C13 C14 1.394(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(6) . ?
C14 C16 1.485(6) . ?
C15 H15 0.9300 . ?
C16 C23 1.395(6) . ?
C16 C17 1.405(6) . ?
C17 C19 1.395(6) . ?
C17 C18 1.484(6) . ?
C19 C20 1.384(6) . ?
C19 H19 0.9300 . ?
C20 C22 1.404(6) . ?
C20 C21 1.470(7) . ?
C22 C23 1.397(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.388(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.351(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.357(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.463(9) . ?
C29 C30 1.370(9) . ?
C30 C31 1.315(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.403(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.392(8) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.362(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.359(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.395(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.360(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.476(8) . ?
C39 C40 1.378(8) . ?
C40 C41 1.380(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.338(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.366(9) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.336(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.380(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.416(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.380(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.475(8) . ?
C49 C50 1.370(8) . ?
C50 C51 1.407(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.360(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.371(8) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 90.89(14) . 2_755 ?
O2 Mn1 O7 179.68(14) . 2_755 ?
O1 Mn1 O7 88.94(14) 2_755 2_755 ?
O2 Mn1 N2 94.17(16) . . ?
O1 Mn1 N2 89.34(17) 2_755 . ?
O7 Mn1 N2 86.10(16) 2_755 . ?
O2 Mn1 N1 92.09(17) . . ?
O1 Mn1 N1 166.96(19) 2_755 . ?
O7 Mn1 N1 88.12(17) 2_755 . ?
N2 Mn1 N1 77.8(2) . . ?
O2 Mn1 O11 89.43(12) . . ?
O1 Mn1 O11 93.85(13) 2_755 . ?
O7 Mn1 O11 90.31(12) 2_755 . ?
N2 Mn1 O11 175.16(17) . . ?
N1 Mn1 O11 98.87(18) . . ?
N5 Mn2 N3 101.17(19) . . ?
N5 Mn2 N6 79.8(2) . . ?
N3 Mn2 N6 178.9(2) . . ?
N5 Mn2 N4 96.0(2) . . ?
N3 Mn2 N4 79.36(19) . . ?
N6 Mn2 N4 100.09(19) . . ?
N5 Mn2 O10 96.59(17) . . ?
N3 Mn2 O10 94.09(17) . . ?
N6 Mn2 O10 86.27(16) . . ?
N4 Mn2 O10 166.69(19) . . ?
N5 Mn2 O9 158.08(17) . . ?
N3 Mn2 O9 87.41(16) . . ?
N6 Mn2 O9 91.87(17) . . ?
N4 Mn2 O9 105.40(17) . . ?
O10 Mn2 O9 62.43(13) . . ?
C28 N1 C24 117.8(6) . . ?
C28 N1 Mn1 114.5(5) . . ?
C24 N1 Mn1 127.2(5) . . ?
C33 N2 C29 118.3(6) . . ?
C33 N2 Mn1 125.7(4) . . ?
C29 N2 Mn1 115.6(5) . . ?
C34 N3 C38 117.7(5) . . ?
C34 N3 Mn2 126.0(4) . . ?
C38 N3 Mn2 114.5(4) . . ?
C39 N4 C43 119.7(5) . . ?
C39 N4 Mn2 114.4(4) . . ?
C43 N4 Mn2 125.6(4) . . ?
C44 N5 C48 118.4(6) . . ?
C44 N5 Mn2 127.0(5) . . ?
C48 N5 Mn2 114.6(4) . . ?
C53 N6 C49 119.4(5) . . ?
C53 N6 Mn2 125.4(4) . . ?
C49 N6 Mn2 113.5(4) . . ?
C1 O1 Mn1 134.6(3) . 2_755 ?
C1 O2 Mn1 126.5(3) . . ?
C5 O3 H3 109.5 . . ?
C18 O7 Mn1 130.3(3) . 2_755 ?
C21 O9 Mn2 86.6(3) . . ?
C21 O10 Mn2 90.3(3) . . ?
Mn1 O11 Mn1 115.2(2) 2_755 . ?
Mn1 O11 H1W 119.3 2_755 . ?
Mn1 O11 H1W 90.8 . . ?
Mn1 O11 H2W 90.8 2_755 . ?
Mn1 O11 H2W 119.3 . . ?
H1W O11 H2W 124.1 . . ?
H3W O12 H4W 101.2 . . ?
O2 C1 O1 127.4(5) . . ?
O2 C1 C2 114.8(4) . . ?
O1 C1 C2 117.8(4) . . ?
C3 C2 C8 120.9(4) . . ?
C3 C2 C1 115.2(4) . . ?
C8 C2 C1 123.9(4) . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C6 C4 C3 119.9(5) . . ?
C6 C4 C5 121.5(5) . . ?
C3 C4 C5 118.4(4) . . ?
O4 C5 O3 125.1(5) . . ?
O4 C5 C4 121.8(5) . . ?
O3 C5 C4 113.0(5) . . ?
C4 C6 C7 119.4(5) . . ?
C4 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 121.6(4) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C2 118.0(4) . . ?
C7 C8 C9 118.6(4) . . ?
C2 C8 C9 123.3(4) . . ?
C15 C9 C10 117.8(4) . . ?
C15 C9 C8 123.9(4) . . ?
C10 C9 C8 118.3(4) . . ?
C11 C10 C9 121.1(5) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C13 C11 C10 119.3(4) . . ?
C13 C11 C12 120.9(5) . . ?
C10 C11 C12 119.8(5) . . ?
O5 C12 O6 124.7(5) . . ?
O5 C12 C11 118.7(5) . . ?
O6 C12 C11 116.5(5) . . ?
C11 C13 C14 121.8(4) . . ?
C11 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 118.2(4) . . ?
C15 C14 C16 123.9(4) . . ?
C13 C14 C16 118.0(4) . . ?
C14 C15 C9 121.8(4) . . ?
C14 C15 H15 119.1 . . ?
C9 C15 H15 119.1 . . ?
C23 C16 C17 118.3(5) . . ?
C23 C16 C14 118.4(4) . . ?
C17 C16 C14 123.3(4) . . ?
C19 C17 C16 119.6(4) . . ?
C19 C17 C18 115.9(4) . . ?
C16 C17 C18 124.4(4) . . ?
O8 C18 O7 124.9(5) . . ?
O8 C18 C17 118.9(5) . . ?
O7 C18 C17 116.2(4) . . ?
C20 C19 C17 122.1(5) . . ?
C20 C19 H19 118.9 . . ?
C17 C19 H19 118.9 . . ?
C19 C20 C22 118.5(5) . . ?
C19 C20 C21 119.9(5) . . ?
C22 C20 C21 121.5(4) . . ?
O10 C21 O9 120.6(5) . . ?
O10 C21 C20 118.7(5) . . ?
O9 C21 C20 120.7(5) . . ?
C23 C22 C20 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C20 C22 H22 120.2 . . ?
C22 C23 C16 121.8(5) . . ?
C22 C23 H23 119.1 . . ?
C16 C23 H23 119.1 . . ?
N1 C24 C25 123.5(8) . . ?
N1 C24 H24 118.2 . . ?
C25 C24 H24 118.2 . . ?
C26 C25 C24 117.0(10) . . ?
C26 C25 H25 121.5 . . ?
C24 C25 H25 121.5 . . ?
C25 C26 C27 120.6(9) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 119.9(9) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
N1 C28 C27 121.2(8) . . ?
N1 C28 C29 116.1(6) . . ?
C27 C28 C29 122.7(8) . . ?
N2 C29 C30 121.0(7) . . ?
N2 C29 C28 115.1(6) . . ?
C30 C29 C28 123.9(7) . . ?
C31 C30 C29 120.3(8) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 121.4(8) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C33 C32 C31 114.6(8) . . ?
C33 C32 H32 122.7 . . ?
C31 C32 H32 122.7 . . ?
N2 C33 C32 124.1(7) . . ?
N2 C33 H33 118.0 . . ?
C32 C33 H33 118.0 . . ?
N3 C34 C35 122.7(6) . . ?
N3 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C36 C35 C34 119.3(6) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 119.1(6) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C38 C37 C36 119.5(6) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 N3 121.5(6) . . ?
C37 C38 C39 125.2(5) . . ?
N3 C38 C39 113.2(5) . . ?
N4 C39 C40 120.4(6) . . ?
N4 C39 C38 116.8(5) . . ?
C40 C39 C38 122.9(6) . . ?
C39 C40 C41 119.1(7) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C42 C41 C40 119.8(7) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 118.6(7) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
N4 C43 C42 122.4(7) . . ?
N4 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
N5 C44 C45 124.2(8) . . ?
N5 C44 H44 117.9 . . ?
C45 C44 H44 117.9 . . ?
C44 C45 C46 119.0(8) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C45 C46 C47 118.8(8) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C48 C47 C46 117.5(8) . . ?
C48 C47 H47 121.2 . . ?
C46 C47 H47 121.2 . . ?
N5 C48 C47 122.1(6) . . ?
N5 C48 C49 115.1(5) . . ?
C47 C48 C49 122.8(7) . . ?
N6 C49 C50 120.2(6) . . ?
N6 C49 C48 115.6(5) . . ?
C50 C49 C48 124.3(6) . . ?
C49 C50 C51 120.8(7) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C52 C51 C50 117.1(7) . . ?
C52 C51 H51 121.4 . . ?
C50 C51 H51 121.4 . . ?
C51 C52 C53 119.9(7) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
N6 C53 C52 122.5(6) . . ?
N6 C53 H53 118.8 . . ?
C52 C53 H53 118.8 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.057 0.750 20 2 ' '
2 0.500 0.222 0.750 260 47 ' '
3 0.000 0.278 0.250 261 47 ' '
4 0.500 0.443 0.250 20 2 ' '
5 0.500 0.558 0.750 20 2 ' '
6 0.000 0.722 0.750 260 47 ' '
7 0.500 0.778 0.250 261 47 ' '
8 0.000 0.942 0.250 20 2 ' '
_platon_squeeze_details          
;
;

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 O2 C1 O1 -30.8(8) . . . . ?
Mn1 O2 C1 C2 146.9(3) . . . . ?
Mn1 O1 C1 O2 -11.0(8) 2_755 . . . ?
Mn1 O1 C1 C2 171.3(3) 2_755 . . . ?
O2 C1 C2 C3 -49.1(6) . . . . ?
O1 C1 C2 C3 128.8(5) . . . . ?
O2 C1 C2 C8 129.6(5) . . . . ?
O1 C1 C2 C8 -52.4(7) . . . . ?
C8 C2 C3 C4 0.1(7) . . . . ?
C1 C2 C3 C4 178.8(4) . . . . ?
C2 C3 C4 C6 -1.3(8) . . . . ?
C2 C3 C4 C5 -178.6(5) . . . . ?
C6 C4 C5 O4 162.4(6) . . . . ?
C3 C4 C5 O4 -20.4(8) . . . . ?
C6 C4 C5 O3 -18.8(8) . . . . ?
C3 C4 C5 O3 158.4(5) . . . . ?
C3 C4 C6 C7 2.3(8) . . . . ?
C5 C4 C6 C7 179.5(5) . . . . ?
C4 C6 C7 C8 -2.2(8) . . . . ?
C6 C7 C8 C2 0.9(7) . . . . ?
C6 C7 C8 C9 179.8(5) . . . . ?
C3 C2 C8 C7 0.1(7) . . . . ?
C1 C2 C8 C7 -178.5(4) . . . . ?
C3 C2 C8 C9 -178.7(4) . . . . ?
C1 C2 C8 C9 2.6(7) . . . . ?
C7 C8 C9 C15 129.8(5) . . . . ?
C2 C8 C9 C15 -51.4(7) . . . . ?
C7 C8 C9 C10 -48.2(6) . . . . ?
C2 C8 C9 C10 130.6(5) . . . . ?
C15 C9 C10 C11 0.5(7) . . . . ?
C8 C9 C10 C11 178.6(5) . . . . ?
C9 C10 C11 C13 -0.7(8) . . . . ?
C9 C10 C11 C12 178.2(5) . . . . ?
C13 C11 C12 O5 -16.4(9) . . . . ?
C10 C11 C12 O5 164.7(6) . . . . ?
C13 C11 C12 O6 167.4(6) . . . . ?
C10 C11 C12 O6 -11.5(9) . . . . ?
C10 C11 C13 C14 0.5(8) . . . . ?
C12 C11 C13 C14 -178.4(5) . . . . ?
C11 C13 C14 C15 0.0(8) . . . . ?
C11 C13 C14 C16 -179.4(5) . . . . ?
C13 C14 C15 C9 -0.2(7) . . . . ?
C16 C14 C15 C9 179.1(4) . . . . ?
C10 C9 C15 C14 0.0(7) . . . . ?
C8 C9 C15 C14 -178.0(4) . . . . ?
C15 C14 C16 C23 -132.9(5) . . . . ?
C13 C14 C16 C23 46.5(7) . . . . ?
C15 C14 C16 C17 49.2(7) . . . . ?
C13 C14 C16 C17 -131.4(5) . . . . ?
C23 C16 C17 C19 -1.6(7) . . . . ?
C14 C16 C17 C19 176.4(4) . . . . ?
C23 C16 C17 C18 -176.8(5) . . . . ?
C14 C16 C17 C18 1.1(7) . . . . ?
Mn1 O7 C18 O8 6.8(9) 2_755 . . . ?
Mn1 O7 C18 C17 -174.9(3) 2_755 . . . ?
C19 C17 C18 O8 50.1(7) . . . . ?
C16 C17 C18 O8 -134.5(6) . . . . ?
C19 C17 C18 O7 -128.3(5) . . . . ?
C16 C17 C18 O7 47.1(7) . . . . ?
C16 C17 C19 C20 -0.2(7) . . . . ?
C18 C17 C19 C20 175.4(4) . . . . ?
C17 C19 C20 C22 2.8(7) . . . . ?
C17 C19 C20 C21 -175.5(4) . . . . ?
Mn2 O10 C21 O9 2.3(5) . . . . ?
Mn2 O10 C21 C20 -177.3(4) . . . . ?
Mn2 O9 C21 O10 -2.2(5) . . . . ?
Mn2 O9 C21 C20 177.4(4) . . . . ?
C19 C20 C21 O10 24.0(7) . . . . ?
C22 C20 C21 O10 -154.3(5) . . . . ?
C19 C20 C21 O9 -155.7(5) . . . . ?
C22 C20 C21 O9 26.0(7) . . . . ?
C19 C20 C22 C23 -3.5(7) . . . . ?
C21 C20 C22 C23 174.8(4) . . . . ?
C20 C22 C23 C16 1.8(8) . . . . ?
C17 C16 C23 C22 0.8(7) . . . . ?
C14 C16 C23 C22 -177.2(4) . . . . ?
C28 N1 C24 C25 0.7(13) . . . . ?
Mn1 N1 C24 C25 -170.2(7) . . . . ?
N1 C24 C25 C26 0.2(17) . . . . ?
C24 C25 C26 C27 -0.4(19) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C24 N1 C28 C27 -1.4(11) . . . . ?
Mn1 N1 C28 C27 170.7(6) . . . . ?
C24 N1 C28 C29 179.5(6) . . . . ?
Mn1 N1 C28 C29 -8.5(8) . . . . ?
C26 C27 C28 N1 1.2(15) . . . . ?
C26 C27 C28 C29 -179.7(10) . . . . ?
C33 N2 C29 C30 -1.9(10) . . . . ?
Mn1 N2 C29 C30 -175.1(6) . . . . ?
C33 N2 C29 C28 178.5(6) . . . . ?
Mn1 N2 C29 C28 5.3(7) . . . . ?
N1 C28 C29 N2 2.2(9) . . . . ?
C27 C28 C29 N2 -176.9(7) . . . . ?
N1 C28 C29 C30 -177.4(7) . . . . ?
C27 C28 C29 C30 3.4(12) . . . . ?
N2 C29 C30 C31 2.0(14) . . . . ?
C28 C29 C30 C31 -178.3(9) . . . . ?
C29 C30 C31 C32 1.7(18) . . . . ?
C30 C31 C32 C33 -5.1(16) . . . . ?
C29 N2 C33 C32 -2.0(10) . . . . ?
Mn1 N2 C33 C32 170.4(6) . . . . ?
C31 C32 C33 N2 5.4(12) . . . . ?
C38 N3 C34 C35 0.4(9) . . . . ?
Mn2 N3 C34 C35 164.4(4) . . . . ?
N3 C34 C35 C36 -2.0(9) . . . . ?
C34 C35 C36 C37 2.9(9) . . . . ?
C35 C36 C37 C38 -2.4(9) . . . . ?
C36 C37 C38 N3 0.9(9) . . . . ?
C36 C37 C38 C39 -178.8(6) . . . . ?
C34 N3 C38 C37 0.1(8) . . . . ?
Mn2 N3 C38 C37 -165.7(4) . . . . ?
C34 N3 C38 C39 179.9(5) . . . . ?
Mn2 N3 C38 C39 14.1(6) . . . . ?
C43 N4 C39 C40 2.4(10) . . . . ?
Mn2 N4 C39 C40 -171.6(6) . . . . ?
C43 N4 C39 C38 -179.0(6) . . . . ?
Mn2 N4 C39 C38 7.0(7) . . . . ?
C37 C38 C39 N4 165.7(6) . . . . ?
N3 C38 C39 N4 -14.1(8) . . . . ?
C37 C38 C39 C40 -15.8(10) . . . . ?
N3 C38 C39 C40 164.5(6) . . . . ?
N4 C39 C40 C41 -2.0(12) . . . . ?
C38 C39 C40 C41 179.5(8) . . . . ?
C39 C40 C41 C42 0.7(15) . . . . ?
C40 C41 C42 C43 0.1(16) . . . . ?
C39 N4 C43 C42 -1.7(12) . . . . ?
Mn2 N4 C43 C42 171.6(6) . . . . ?
C41 C42 C43 N4 0.4(14) . . . . ?
C48 N5 C44 C45 1.6(11) . . . . ?
Mn2 N5 C44 C45 -175.8(6) . . . . ?
N5 C44 C45 C46 -1.2(13) . . . . ?
C44 C45 C46 C47 -0.4(14) . . . . ?
C45 C46 C47 C48 1.6(13) . . . . ?
C44 N5 C48 C47 -0.2(10) . . . . ?
Mn2 N5 C48 C47 177.5(5) . . . . ?
C44 N5 C48 C49 179.2(5) . . . . ?
Mn2 N5 C48 C49 -3.1(7) . . . . ?
C46 C47 C48 N5 -1.3(11) . . . . ?
C46 C47 C48 C49 179.3(7) . . . . ?
C53 N6 C49 C50 -1.5(9) . . . . ?
Mn2 N6 C49 C50 -167.7(5) . . . . ?
C53 N6 C49 C48 178.9(5) . . . . ?
Mn2 N6 C49 C48 12.7(7) . . . . ?
N5 C48 C49 N6 -6.5(8) . . . . ?
C47 C48 C49 N6 172.9(6) . . . . ?
N5 C48 C49 C50 174.0(6) . . . . ?
C47 C48 C49 C50 -6.6(11) . . . . ?
N6 C49 C50 C51 1.2(11) . . . . ?
C48 C49 C50 C51 -179.3(6) . . . . ?
C49 C50 C51 C52 -0.1(12) . . . . ?
C50 C51 C52 C53 -0.7(11) . . . . ?
C49 N6 C53 C52 0.8(9) . . . . ?
Mn2 N6 C53 C52 165.2(5) . . . . ?
C51 C52 C53 N6 0.3(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C53 H53 O9 0.93 2.66 3.132(7) 112.2 .
C44 H44 O4 0.93 2.59 3.317(8) 135.4 6_566
C35 H35 O2 0.93 2.59 3.272(7) 130.7 6_566
C34 H34 O10 0.93 2.66 3.161(7) 114.7 .
C33 H33 O1 0.93 2.43 2.978(7) 117.9 2_755
C24 H24 O8 0.93 2.49 3.365(9) 157.6 .
O12 H4W O5 0.85 2.13 2.975(9) 178.6 7_666
O12 H3W O5 0.85 2.02 2.868(9) 179.2 .
O11 H2W O8 0.85 1.70 2.549(4) 179.4 .
O11 H2W O7 0.85 2.43 2.934(3) 118.5 .
O11 H1W O8 0.85 1.70 2.549(4) 179.4 2_755
O11 H1W O7 0.85 2.43 2.934(3) 118.5 2_755
O3 H3 O6 0.82 1.65 2.453(5) 164.4 6_575
O3 H3 O6 0.82 1.65 2.453(5) 164.4 6_575
O11 H1W O7 0.85 2.43 2.934(3) 118.5 2_755
O11 H1W O8 0.85 1.70 2.549(4) 179.4 2_755
O11 H2W O7 0.85 2.43 2.934(3) 118.5 .
O11 H2W O8 0.85 1.70 2.549(4) 179.4 .
O12 H3W O5 0.85 2.02 2.868(9) 179.2 .
O12 H4W O5 0.85 2.13 2.975(9) 178.6 7_666
C24 H24 O8 0.93 2.49 3.365(9) 157.6 .
C33 H33 O1 0.93 2.43 2.978(7) 117.9 2_755
C34 H34 O10 0.93 2.66 3.161(7) 114.7 .
C35 H35 O2 0.93 2.59 3.272(7) 130.7 6_566
C44 H44 O4 0.93 2.59 3.317(8) 135.4 6_566

_refine_diff_density_max         0.611
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_488-21Ni
_database_code_depnum_ccdc_archive 'CCDC 2074244'
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H76 N12 Ni4 O23'
_chemical_formula_weight         2120.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+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                   28.5429(14)
_cell_length_b                   16.9642(6)
_cell_length_c                   21.7472(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.964(5)
_cell_angle_gamma                90
_cell_volume                     10124.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19887
_cell_measurement_theta_min      3.966
_cell_measurement_theta_max      69.775

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             4368
_exptl_transmission_factor_min   0.765
_exptl_transmission_factor_max   0.800
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.489
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19887
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.966
_diffrn_reflns_theta_max         69.775
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9390
_reflns_number_gt                6802
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0668P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000032(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9390
_refine_ls_number_parameters     655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.50133(2) 0.34302(2) 0.83177(2) 0.03324(12) Uani 1 1 d . . . . .
Ni2 Ni 0.32165(2) 0.81621(3) 0.86358(2) 0.04280(14) Uani 1 1 d . . . . .
N1 N 0.50098(8) 0.28659(15) 0.91658(10) 0.0457(6) Uani 1 1 d . . . . .
N2 N 0.54337(9) 0.42113(15) 0.90095(12) 0.0530(6) Uani 1 1 d . . . . .
N3 N 0.32415(9) 0.80865(14) 0.95894(11) 0.0474(6) Uani 1 1 d . . . . .
N4 N 0.27198(9) 0.90088(15) 0.86901(12) 0.0551(7) Uani 1 1 d . . . . .
N5 N 0.37782(10) 0.89212(14) 0.86580(12) 0.0538(6) Uani 1 1 d . . . . .
N6 N 0.31771(9) 0.82234(13) 0.76726(11) 0.0469(6) Uani 1 1 d . . . . .
O1 O 0.43876(6) 0.28659(11) 0.67702(8) 0.0411(4) Uani 1 1 d . . . . .
O2 O 0.45776(6) 0.25576(10) 0.78161(8) 0.0368(4) Uani 1 1 d . . . . .
O3 O 0.42208(8) 0.01632(16) 0.56832(12) 0.0771(8) Uani 1 1 d . . . . .
O4 O 0.34730(9) -0.02818(13) 0.55683(10) 0.0680(7) Uani 1 1 d . . . . .
H1 H 0.3503 -0.0560 0.5261 0.082 Uiso 1 1 d R U . . .
O5 O 0.35244(10) 0.09802(12) 0.95963(10) 0.0703(7) Uani 1 1 d . . . . .
O6 O 0.31952(11) 0.20191(14) 0.99179(11) 0.0855(9) Uani 1 1 d . . . . .
O7 O 0.44053(6) 0.39925(11) 0.84086(8) 0.0403(4) Uani 1 1 d . . . . .
O8 O 0.42257(8) 0.47876(14) 0.75619(11) 0.0737(8) Uani 1 1 d . . . . .
O9 O 0.36080(6) 0.71235(10) 0.86464(9) 0.0433(4) Uani 1 1 d . . . . .
O10 O 0.28146(6) 0.70594(10) 0.84979(9) 0.0448(5) Uani 1 1 d . . . . .
O11 O 0.5000 0.40867(14) 0.7500 0.0358(5) Uani 1 2 d S T P . .
H1W H 0.4744 0.4365 0.7455 0.043 Uiso 1 1 d R U . . .
H2W H 0.5007 0.3855 0.8959 0.043 Uiso 1 1 d R U . . .
O12 O 0.27689(14) 0.35129(19) 0.00006(19) 0.1428(16) Uani 1 1 d . . . . .
H3W H 0.2490 0.3363 0.0024 0.171 Uiso 1 1 d R U . . .
H4W H 0.2899 0.3068 -0.0025 0.171 Uiso 1 1 d R U . . .
C1 C 0.43528(8) 0.24637(14) 0.72381(11) 0.0293(5) Uani 1 1 d . . . . .
C2 C 0.40119(8) 0.17698(13) 0.70726(11) 0.0296(5) Uani 1 1 d . . . . .
C3 C 0.40761(9) 0.12742(14) 0.65902(11) 0.0333(5) Uani 1 1 d . . . . .
H3 H 0.4325 0.1381 0.6401 0.040 Uiso 1 1 calc R U . . .
C4 C 0.37767(9) 0.06237(14) 0.63849(11) 0.0353(5) Uani 1 1 d . . . . .
C5 C 0.38485(11) 0.01360(16) 0.58440(13) 0.0438(6) Uani 1 1 d . . . . .
C6 C 0.34070(10) 0.04719(15) 0.66708(12) 0.0391(6) Uani 1 1 d . . . . .
H6 H 0.3199 0.0046 0.6534 0.047 Uiso 1 1 calc R U . . .
C7 C 0.33459(9) 0.09523(14) 0.71593(12) 0.0368(6) Uani 1 1 d . . . . .
H7 H 0.3101 0.0835 0.7351 0.044 Uiso 1 1 calc R U . . .
C8 C 0.36437(9) 0.16075(13) 0.73702(11) 0.0299(5) Uani 1 1 d . . . . .
C9 C 0.35575(8) 0.20888(13) 0.78992(11) 0.0300(5) Uani 1 1 d . . . . .
C10 C 0.35123(9) 0.17003(14) 0.84433(11) 0.0354(6) Uani 1 1 d . . . . .
H10 H 0.3542 0.1154 0.8468 0.042 Uiso 1 1 calc R U . . .
C11 C 0.34234(10) 0.21156(15) 0.89518(12) 0.0371(6) Uani 1 1 d . . . . .
C12 C 0.33785(12) 0.16831(16) 0.95368(13) 0.0489(7) Uani 1 1 d . . . . .
C13 C 0.33741(9) 0.29265(14) 0.89121(12) 0.0357(6) Uani 1 1 d . . . . .
H13 H 0.3310 0.3203 0.9249 0.043 Uiso 1 1 calc R U . . .
C14 C 0.34192(8) 0.33374(13) 0.83768(11) 0.0306(5) Uani 1 1 d . . . . .
C15 C 0.35112(8) 0.29119(13) 0.78723(11) 0.0297(5) Uani 1 1 d . . . . .
H15 H 0.3542 0.3179 0.7512 0.036 Uiso 1 1 calc R U . . .
C16 C 0.33616(8) 0.42134(14) 0.83708(11) 0.0307(5) Uani 1 1 d . . . . .
C17 C 0.36861(9) 0.47372(14) 0.82097(11) 0.0310(5) Uani 1 1 d . . . . .
C18 C 0.41418(9) 0.44780(14) 0.80433(12) 0.0358(6) Uani 1 1 d . . . . .
C19 C 0.36273(9) 0.55495(14) 0.82520(11) 0.0340(5) Uani 1 1 d . . . . .
H19 H 0.3847 0.5890 0.8142 0.041 Uiso 1 1 calc R U . . .
C20 C 0.32457(9) 0.58558(14) 0.84558(12) 0.0344(5) Uani 1 1 d . . . . .
C21 C 0.32176(9) 0.67263(15) 0.85364(12) 0.0371(6) Uani 1 1 d . . . . .
C22 C 0.29114(9) 0.53391(15) 0.85934(12) 0.0386(6) Uani 1 1 d . . . . .
H22 H 0.2645 0.5539 0.8710 0.046 Uiso 1 1 calc R U . . .
C23 C 0.29678(9) 0.45337(15) 0.85596(12) 0.0368(6) Uani 1 1 d . . . . .
H23 H 0.2743 0.4199 0.8663 0.044 Uiso 1 1 calc R U . . .
C24 C 0.47819(13) 0.21942(19) 0.92137(15) 0.0613(9) Uani 1 1 d . . . . .
H24 H 0.4642 0.1912 0.8842 0.074 Uiso 1 1 calc R U . . .
C25 C 0.47424(17) 0.1894(2) 0.97889(18) 0.0857(13) Uani 1 1 d . . . . .
H25 H 0.4568 0.1435 0.9803 0.103 Uiso 1 1 calc R U . . .
C26 C 0.4968(2) 0.2295(3) 1.03361(19) 0.1096(18) Uani 1 1 d . . . . .
H26 H 0.4963 0.2096 1.0733 0.131 Uiso 1 1 calc R U . . .
C27 C 0.5203(2) 0.2994(3) 1.02978(17) 0.0999(15) Uani 1 1 d . . . . .
H27 H 0.5352 0.3275 1.0667 0.120 Uiso 1 1 calc R U . . .
C28 C 0.52146(12) 0.3274(2) 0.97071(14) 0.0593(9) Uani 1 1 d . . . . .
C29 C 0.54334(13) 0.4030(2) 0.96164(16) 0.0662(9) Uani 1 1 d . . . . .
C30 C 0.5629(2) 0.4556(3) 1.0117(2) 0.1151(18) Uani 1 1 d . . . . .
H30 H 0.5619 0.4434 1.0530 0.138 Uiso 1 1 calc R U . . .
C31 C 0.5834(2) 0.5246(4) 1.0003(2) 0.136(2) Uani 1 1 d . . . . .
H31 H 0.5962 0.5596 1.0336 0.163 Uiso 1 1 calc R U . . .
C32 C 0.5849(2) 0.5418(3) 0.9398(2) 0.1176(19) Uani 1 1 d . . . . .
H32 H 0.5994 0.5880 0.9311 0.141 Uiso 1 1 calc R U . . .
C33 C 0.56407(15) 0.4880(2) 0.89065(19) 0.0823(12) Uani 1 1 d . . . . .
H33 H 0.5648 0.4998 0.8492 0.099 Uiso 1 1 calc R U . . .
C34 C 0.34828(11) 0.75473(19) 0.99992(14) 0.0549(8) Uani 1 1 d . . . . .
H34 H 0.3723 0.7256 0.9887 0.066 Uiso 1 1 calc R U . . .
C35 C 0.33959(12) 0.7397(2) 1.05848(15) 0.0608(8) Uani 1 1 d . . . . .
H35 H 0.3576 0.7020 1.0862 0.073 Uiso 1 1 calc R U . . .
C36 C 0.30364(13) 0.7821(2) 1.07437(16) 0.0662(10) Uani 1 1 d . . . . .
H36 H 0.2962 0.7725 1.1127 0.079 Uiso 1 1 calc R U . . .
C37 C 0.27871(12) 0.8390(2) 1.03290(16) 0.0616(9) Uani 1 1 d . . . . .
H37 H 0.2547 0.8688 1.0434 0.074 Uiso 1 1 calc R U . . .
C38 C 0.28965(10) 0.85171(18) 0.97562(14) 0.0493(7) Uani 1 1 d . . . . .
C39 C 0.26474(11) 0.90971(18) 0.92701(15) 0.0556(8) Uani 1 1 d . . . . .
C40 C 0.23680(15) 0.9713(2) 0.9398(2) 0.0879(13) Uani 1 1 d . . . . .
H40 H 0.2328 0.9777 0.9805 0.105 Uiso 1 1 calc R U . . .
C41 C 0.21517(17) 1.0227(3) 0.8914(2) 0.1125(19) Uani 1 1 d . . . . .
H41 H 0.1959 1.0637 0.8990 0.135 Uiso 1 1 calc R U . . .
C42 C 0.22218(18) 1.0133(3) 0.8317(2) 0.1079(18) Uani 1 1 d . . . . .
H42 H 0.2079 1.0475 0.7984 0.130 Uiso 1 1 calc R U . . .
C43 C 0.25101(15) 0.9517(2) 0.82264(18) 0.0808(12) Uani 1 1 d . . . . .
H43 H 0.2561 0.9451 0.7825 0.097 Uiso 1 1 calc R U . . .
C44 C 0.40423(14) 0.9300(2) 0.91775(18) 0.0721(10) Uani 1 1 d . . . . .
H44 H 0.3958 0.9247 0.9559 0.087 Uiso 1 1 calc R U . . .
C45 C 0.44337(18) 0.9764(2) 0.9167(2) 0.0990(15) Uani 1 1 d . . . . .
H45 H 0.4617 1.0009 0.9538 0.119 Uiso 1 1 calc R U . . .
C46 C 0.45498(17) 0.9861(3) 0.8602(3) 0.1029(15) Uani 1 1 d . . . . .
H46 H 0.4811 1.0178 0.8583 0.123 Uiso 1 1 calc R U . . .
C47 C 0.42718(15) 0.9480(2) 0.8058(2) 0.0870(12) Uani 1 1 d . . . . .
H47 H 0.4344 0.9540 0.7669 0.104 Uiso 1 1 calc R U . . .
C48 C 0.38887(12) 0.90127(17) 0.81021(16) 0.0549(8) Uani 1 1 d . . . . .
C49 C 0.35674(13) 0.85766(17) 0.75530(15) 0.0542(8) Uani 1 1 d . . . . .
C50 C 0.36496(15) 0.8519(2) 0.69581(18) 0.0726(10) Uani 1 1 d . . . . .
H50 H 0.3920 0.8760 0.6879 0.087 Uiso 1 1 calc R U . . .
C51 C 0.33257(17) 0.8098(2) 0.64817(17) 0.0814(12) Uani 1 1 d . . . . .
H51 H 0.3375 0.8060 0.6077 0.098 Uiso 1 1 calc R U . . .
C52 C 0.29332(14) 0.7737(2) 0.66055(16) 0.0673(9) Uani 1 1 d . . . . .
H52 H 0.2715 0.7444 0.6293 0.081 Uiso 1 1 calc R U . . .
C53 C 0.28707(12) 0.78200(19) 0.72078(14) 0.0546(8) Uani 1 1 d . . . . .
H53 H 0.2602 0.7583 0.7294 0.066 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.0142(17) 2_656 ?
Ni1 O7 2.0370(17) . ?
Ni1 O2 2.0449(17) . ?
Ni1 N1 2.081(2) . ?
Ni1 O11 2.0897(13) . ?
Ni1 N2 2.113(2) . ?
Ni1 H2W 1.5730 . ?
Ni2 N4 2.044(2) . ?
Ni2 N5 2.047(3) . ?
Ni2 N3 2.059(2) . ?
Ni2 N6 2.069(2) . ?
Ni2 O9 2.0829(17) . ?
Ni2 O10 2.1716(19) . ?
Ni2 C21 2.445(3) . ?
N1 C24 1.330(4) . ?
N1 C28 1.352(4) . ?
N2 C33 1.326(4) . ?
N2 C29 1.356(4) . ?
N2 H2W 1.3358 . ?
N3 C34 1.330(4) . ?
N3 C38 1.353(3) . ?
N4 C43 1.336(4) . ?
N4 C39 1.342(4) . ?
N5 C44 1.337(4) . ?
N5 C48 1.340(4) . ?
N6 C53 1.330(4) . ?
N6 C49 1.352(4) . ?
O1 C1 1.252(3) . ?
O1 Ni1 2.0141(16) 2_656 ?
O2 C1 1.254(3) . ?
O3 C5 1.208(3) . ?
O4 C5 1.287(3) . ?
O4 H1 0.8411 . ?
O5 C12 1.258(3) . ?
O6 C12 1.235(3) . ?
O7 C18 1.244(3) . ?
O8 C18 1.252(3) . ?
O9 C21 1.267(3) . ?
O10 C21 1.264(3) . ?
O11 Ni1 2.0897(13) 2_656 ?
O11 H1W 0.8528 . ?
O12 H3W 0.8500 . ?
O12 H4W 0.8500 . ?
C1 C2 1.506(3) . ?
C2 C3 1.395(3) . ?
C2 C8 1.405(3) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9300 . ?
C4 C6 1.389(3) . ?
C4 C5 1.497(3) . ?
C6 C7 1.387(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.485(3) . ?
C9 C10 1.391(3) . ?
C9 C15 1.402(3) . ?
C10 C11 1.392(3) . ?
C10 H10 0.9300 . ?
C11 C13 1.383(3) . ?
C11 C12 1.504(3) . ?
C13 C14 1.393(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.397(3) . ?
C14 C16 1.495(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.396(3) . ?
C16 C23 1.408(3) . ?
C17 C19 1.394(3) . ?
C17 C18 1.508(3) . ?
C19 C20 1.385(3) . ?
C19 H19 0.9300 . ?
C20 C22 1.388(3) . ?
C20 C21 1.492(3) . ?
C22 C23 1.380(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.384(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.369(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.463(5) . ?
C29 C30 1.400(5) . ?
C30 C31 1.361(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.360(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.407(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.387(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.373(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.379(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.382(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.476(4) . ?
C39 C40 1.388(4) . ?
C40 C41 1.374(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.377(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.377(5) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.372(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.366(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.391(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.375(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.487(4) . ?
C49 C50 1.380(4) . ?
C50 C51 1.382(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.367(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.377(4) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O7 179.54(8) 2_656 . ?
O1 Ni1 O2 90.75(7) 2_656 . ?
O7 Ni1 O2 88.93(7) . . ?
O1 Ni1 N1 94.39(8) 2_656 . ?
O7 Ni1 N1 85.27(8) . . ?
O2 Ni1 N1 89.39(9) . . ?
O1 Ni1 O11 89.41(6) 2_656 . ?
O7 Ni1 O11 90.94(6) . . ?
O2 Ni1 O11 93.77(7) . . ?
N1 Ni1 O11 175.02(8) . . ?
O1 Ni1 N2 92.00(8) 2_656 . ?
O7 Ni1 N2 88.24(9) . . ?
O2 Ni1 N2 167.58(9) . . ?
N1 Ni1 N2 78.32(10) . . ?
O11 Ni1 N2 98.36(9) . . ?
O1 Ni1 H2W 121.2 2_656 . ?
O7 Ni1 H2W 58.9 . . ?
O2 Ni1 H2W 130.6 . . ?
N1 Ni1 H2W 54.6 . . ?
O11 Ni1 H2W 120.5 . . ?
N2 Ni1 H2W 39.1 . . ?
N4 Ni2 N5 96.18(11) . . ?
N4 Ni2 N3 79.51(10) . . ?
N5 Ni2 N3 101.86(10) . . ?
N4 Ni2 N6 100.23(10) . . ?
N5 Ni2 N6 79.42(10) . . ?
N3 Ni2 N6 178.71(10) . . ?
N4 Ni2 O9 166.42(10) . . ?
N5 Ni2 O9 96.76(9) . . ?
N3 Ni2 O9 93.80(8) . . ?
N6 Ni2 O9 86.19(8) . . ?
N4 Ni2 O10 105.35(9) . . ?
N5 Ni2 O10 157.81(8) . . ?
N3 Ni2 O10 87.49(9) . . ?
N6 Ni2 O10 91.37(8) . . ?
O9 Ni2 O10 62.25(7) . . ?
N4 Ni2 C21 136.28(10) . . ?
N5 Ni2 C21 127.50(9) . . ?
N3 Ni2 C21 91.52(9) . . ?
N6 Ni2 C21 87.81(9) . . ?
O9 Ni2 C21 31.22(8) . . ?
O10 Ni2 C21 31.05(7) . . ?
C24 N1 C28 118.3(3) . . ?
C24 N1 Ni1 125.8(2) . . ?
C28 N1 Ni1 115.5(2) . . ?
C33 N2 C29 118.6(3) . . ?
C33 N2 Ni1 127.5(2) . . ?
C29 N2 Ni1 113.5(2) . . ?
C33 N2 H2W 144.2 . . ?
C29 N2 H2W 74.5 . . ?
Ni1 N2 H2W 48.0 . . ?
C34 N3 C38 118.2(3) . . ?
C34 N3 Ni2 125.86(19) . . ?
C38 N3 Ni2 114.2(2) . . ?
C43 N4 C39 119.0(3) . . ?
C43 N4 Ni2 125.7(2) . . ?
C39 N4 Ni2 114.9(2) . . ?
C44 N5 C48 119.3(3) . . ?
C44 N5 Ni2 125.3(3) . . ?
C48 N5 Ni2 115.4(2) . . ?
C53 N6 C49 119.1(3) . . ?
C53 N6 Ni2 125.8(2) . . ?
C49 N6 Ni2 113.5(2) . . ?
C1 O1 Ni1 126.55(15) . 2_656 ?
C1 O2 Ni1 134.02(16) . . ?
C5 O4 H1 115.1 . . ?
C18 O7 Ni1 129.05(16) . . ?
C21 O9 Ni2 90.38(14) . . ?
C21 O10 Ni2 86.52(15) . . ?
Ni1 O11 Ni1 115.59(11) 2_656 . ?
Ni1 O11 H1W 112.5 2_656 . ?
Ni1 O11 H1W 102.0 . . ?
H3W O12 H4W 100.0 . . ?
O1 C1 O2 127.8(2) . . ?
O1 C1 C2 115.0(2) . . ?
O2 C1 C2 117.2(2) . . ?
C3 C2 C8 119.9(2) . . ?
C3 C2 C1 116.1(2) . . ?
C8 C2 C1 124.0(2) . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C6 C4 C3 118.6(2) . . ?
C6 C4 C5 122.3(2) . . ?
C3 C4 C5 119.0(2) . . ?
O3 C5 O4 124.9(3) . . ?
O3 C5 C4 121.9(3) . . ?
O4 C5 C4 113.2(2) . . ?
C7 C6 C4 120.3(2) . . ?
C7 C6 H6 119.8 . . ?
C4 C6 H6 119.8 . . ?
C6 C7 C8 121.7(2) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C2 118.0(2) . . ?
C7 C8 C9 118.4(2) . . ?
C2 C8 C9 123.6(2) . . ?
C10 C9 C15 118.5(2) . . ?
C10 C9 C8 118.2(2) . . ?
C15 C9 C8 123.3(2) . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C13 C11 C10 119.4(2) . . ?
C13 C11 C12 120.5(2) . . ?
C10 C11 C12 120.1(2) . . ?
O6 C12 O5 123.9(3) . . ?
O6 C12 C11 119.5(2) . . ?
O5 C12 C11 116.5(2) . . ?
C11 C13 C14 121.2(2) . . ?
C11 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 118.6(2) . . ?
C13 C14 C16 118.0(2) . . ?
C15 C14 C16 123.4(2) . . ?
C14 C15 C9 121.2(2) . . ?
C14 C15 H15 119.4 . . ?
C9 C15 H15 119.4 . . ?
C17 C16 C23 117.7(2) . . ?
C17 C16 C14 123.8(2) . . ?
C23 C16 C14 118.4(2) . . ?
C19 C17 C16 120.8(2) . . ?
C19 C17 C18 115.5(2) . . ?
C16 C17 C18 123.4(2) . . ?
O7 C18 O8 126.2(2) . . ?
O7 C18 C17 116.7(2) . . ?
O8 C18 C17 117.0(2) . . ?
C20 C19 C17 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C17 C19 H19 119.6 . . ?
C19 C20 C22 118.7(2) . . ?
C19 C20 C21 118.8(2) . . ?
C22 C20 C21 122.5(2) . . ?
O10 C21 O9 120.8(2) . . ?
O10 C21 C20 120.8(2) . . ?
O9 C21 C20 118.4(2) . . ?
O10 C21 Ni2 62.43(13) . . ?
O9 C21 Ni2 58.41(12) . . ?
C20 C21 Ni2 176.16(18) . . ?
C23 C22 C20 121.1(2) . . ?
C23 C22 H22 119.4 . . ?
C20 C22 H22 119.4 . . ?
C22 C23 C16 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
C16 C23 H23 119.6 . . ?
N1 C24 C25 123.3(3) . . ?
N1 C24 H24 118.3 . . ?
C25 C24 H24 118.3 . . ?
C26 C25 C24 117.8(4) . . ?
C26 C25 H25 121.1 . . ?
C24 C25 H25 121.1 . . ?
C25 C26 C27 119.8(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
N1 C28 C27 121.3(4) . . ?
N1 C28 C29 115.4(3) . . ?
C27 C28 C29 123.2(3) . . ?
N2 C29 C30 120.3(4) . . ?
N2 C29 C28 116.4(3) . . ?
C30 C29 C28 123.2(4) . . ?
C31 C30 C29 120.4(5) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 119.3(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 118.5(5) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
N2 C33 C32 122.8(4) . . ?
N2 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
N3 C34 C35 123.5(3) . . ?
N3 C34 H34 118.3 . . ?
C35 C34 H34 118.3 . . ?
C36 C35 C34 118.0(3) . . ?
C36 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
C35 C36 C37 119.3(3) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C38 119.7(3) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
N3 C38 C37 121.3(3) . . ?
N3 C38 C39 114.2(3) . . ?
C37 C38 C39 124.4(3) . . ?
N4 C39 C40 121.2(3) . . ?
N4 C39 C38 115.5(2) . . ?
C40 C39 C38 123.3(3) . . ?
C41 C40 C39 119.1(4) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 119.8(4) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C43 118.0(4) . . ?
C41 C42 H42 121.0 . . ?
C43 C42 H42 121.0 . . ?
N4 C43 C42 122.9(4) . . ?
N4 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
N5 C44 C45 122.2(4) . . ?
N5 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C46 C45 C44 119.0(4) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C45 C46 C47 119.1(4) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C48 C47 C46 119.1(4) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
N5 C48 C47 121.3(3) . . ?
N5 C48 C49 114.9(3) . . ?
C47 C48 C49 123.9(3) . . ?
N6 C49 C50 120.7(3) . . ?
N6 C49 C48 115.1(3) . . ?
C50 C49 C48 124.2(3) . . ?
C49 C50 C51 119.2(4) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
C52 C51 C50 119.9(3) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 118.0(3) . . ?
C51 C52 H52 121.0 . . ?
C53 C52 H52 121.0 . . ?
N6 C53 C52 123.1(3) . . ?
N6 C53 H53 118.5 . . ?
C52 C53 H53 118.5 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.060 0.750 13 0 ' '
2 0.000 0.218 0.750 244 25 ' '
3 0.500 0.281 0.250 244 25 ' '
4 0.000 0.440 0.250 13 0 ' '
5 0.000 0.560 0.750 13 0 ' '
6 0.500 0.718 0.750 244 25 ' '
7 0.000 0.781 0.250 244 25 ' '
8 0.500 0.940 0.250 13 0 ' '
_platon_squeeze_details          
;
;
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 C1 O2 31.1(4) 2_656 . . . ?
Ni1 O1 C1 C2 -146.42(16) 2_656 . . . ?
Ni1 O2 C1 O1 10.4(4) . . . . ?
Ni1 O2 C1 C2 -172.07(15) . . . . ?
O1 C1 C2 C3 49.8(3) . . . . ?
O2 C1 C2 C3 -128.0(2) . . . . ?
O1 C1 C2 C8 -129.9(2) . . . . ?
O2 C1 C2 C8 52.3(3) . . . . ?
C8 C2 C3 C4 1.2(4) . . . . ?
C1 C2 C3 C4 -178.5(2) . . . . ?
C2 C3 C4 C6 0.0(4) . . . . ?
C2 C3 C4 C5 177.1(2) . . . . ?
C6 C4 C5 O3 -164.7(3) . . . . ?
C3 C4 C5 O3 18.3(4) . . . . ?
C6 C4 C5 O4 17.2(4) . . . . ?
C3 C4 C5 O4 -159.7(2) . . . . ?
C3 C4 C6 C7 -1.3(4) . . . . ?
C5 C4 C6 C7 -178.3(2) . . . . ?
C4 C6 C7 C8 1.3(4) . . . . ?
C6 C7 C8 C2 -0.1(4) . . . . ?
C6 C7 C8 C9 -179.5(2) . . . . ?
C3 C2 C8 C7 -1.1(3) . . . . ?
C1 C2 C8 C7 178.6(2) . . . . ?
C3 C2 C8 C9 178.3(2) . . . . ?
C1 C2 C8 C9 -2.1(4) . . . . ?
C7 C8 C9 C10 48.6(3) . . . . ?
C2 C8 C9 C10 -130.8(3) . . . . ?
C7 C8 C9 C15 -130.3(3) . . . . ?
C2 C8 C9 C15 50.4(4) . . . . ?
C15 C9 C10 C11 0.0(4) . . . . ?
C8 C9 C10 C11 -179.0(2) . . . . ?
C9 C10 C11 C13 0.7(4) . . . . ?
C9 C10 C11 C12 -179.7(3) . . . . ?
C13 C11 C12 O6 15.7(5) . . . . ?
C10 C11 C12 O6 -163.9(3) . . . . ?
C13 C11 C12 O5 -165.9(3) . . . . ?
C10 C11 C12 O5 14.5(4) . . . . ?
C10 C11 C13 C14 -1.0(4) . . . . ?
C12 C11 C13 C14 179.4(2) . . . . ?
C11 C13 C14 C15 0.6(4) . . . . ?
C11 C13 C14 C16 -179.9(2) . . . . ?
C13 C14 C15 C9 0.0(4) . . . . ?
C16 C14 C15 C9 -179.4(2) . . . . ?
C10 C9 C15 C14 -0.3(4) . . . . ?
C8 C9 C15 C14 178.5(2) . . . . ?
C13 C14 C16 C17 131.6(3) . . . . ?
C15 C14 C16 C17 -49.0(4) . . . . ?
C13 C14 C16 C23 -46.1(3) . . . . ?
C15 C14 C16 C23 133.4(2) . . . . ?
C23 C16 C17 C19 1.7(4) . . . . ?
C14 C16 C17 C19 -176.0(2) . . . . ?
C23 C16 C17 C18 175.6(2) . . . . ?
C14 C16 C17 C18 -2.0(4) . . . . ?
Ni1 O7 C18 O8 -7.7(4) . . . . ?
Ni1 O7 C18 C17 174.41(16) . . . . ?
C19 C17 C18 O7 126.7(2) . . . . ?
C16 C17 C18 O7 -47.6(4) . . . . ?
C19 C17 C18 O8 -51.4(3) . . . . ?
C16 C17 C18 O8 134.3(3) . . . . ?
C16 C17 C19 C20 0.1(4) . . . . ?
C18 C17 C19 C20 -174.3(2) . . . . ?
C17 C19 C20 C22 -2.5(4) . . . . ?
C17 C19 C20 C21 175.8(2) . . . . ?
Ni2 O10 C21 O9 2.6(2) . . . . ?
Ni2 O10 C21 C20 -177.6(2) . . . . ?
Ni2 O9 C21 O10 -2.7(3) . . . . ?
Ni2 O9 C21 C20 177.5(2) . . . . ?
C19 C20 C21 O10 154.9(2) . . . . ?
C22 C20 C21 O10 -26.9(4) . . . . ?
C19 C20 C21 O9 -25.3(4) . . . . ?
C22 C20 C21 O9 152.9(2) . . . . ?
C19 C20 C22 C23 3.1(4) . . . . ?
C21 C20 C22 C23 -175.1(3) . . . . ?
C20 C22 C23 C16 -1.4(4) . . . . ?
C17 C16 C23 C22 -1.1(4) . . . . ?
C14 C16 C23 C22 176.8(2) . . . . ?
C28 N1 C24 C25 0.3(5) . . . . ?
Ni1 N1 C24 C25 -171.9(3) . . . . ?
N1 C24 C25 C26 -2.9(6) . . . . ?
C24 C25 C26 C27 3.3(8) . . . . ?
C25 C26 C27 C28 -1.2(8) . . . . ?
C24 N1 C28 C27 2.0(5) . . . . ?
Ni1 N1 C28 C27 175.0(3) . . . . ?
C24 N1 C28 C29 -176.5(3) . . . . ?
Ni1 N1 C28 C29 -3.5(4) . . . . ?
C26 C27 C28 N1 -1.6(7) . . . . ?
C26 C27 C28 C29 176.8(4) . . . . ?
C33 N2 C29 C30 2.8(5) . . . . ?
Ni1 N2 C29 C30 -169.8(3) . . . . ?
C33 N2 C29 C28 -178.1(3) . . . . ?
Ni1 N2 C29 C28 9.3(4) . . . . ?
N1 C28 C29 N2 -4.0(4) . . . . ?
C27 C28 C29 N2 177.5(4) . . . . ?
N1 C28 C29 C30 175.1(4) . . . . ?
C27 C28 C29 C30 -3.4(6) . . . . ?
N2 C29 C30 C31 -1.9(8) . . . . ?
C28 C29 C30 C31 179.1(5) . . . . ?
C29 C30 C31 C32 -0.3(10) . . . . ?
C30 C31 C32 C33 1.4(10) . . . . ?
C29 N2 C33 C32 -1.6(6) . . . . ?
Ni1 N2 C33 C32 169.8(4) . . . . ?
C31 C32 C33 N2 -0.5(8) . . . . ?
C38 N3 C34 C35 0.8(5) . . . . ?
Ni2 N3 C34 C35 -163.4(2) . . . . ?
N3 C34 C35 C36 1.0(5) . . . . ?
C34 C35 C36 C37 -1.9(5) . . . . ?
C35 C36 C37 C38 1.1(5) . . . . ?
C34 N3 C38 C37 -1.6(4) . . . . ?
Ni2 N3 C38 C37 164.4(2) . . . . ?
C34 N3 C38 C39 -179.7(3) . . . . ?
Ni2 N3 C38 C39 -13.8(3) . . . . ?
C36 C37 C38 N3 0.7(5) . . . . ?
C36 C37 C38 C39 178.6(3) . . . . ?
C43 N4 C39 C40 -1.3(5) . . . . ?
Ni2 N4 C39 C40 171.8(3) . . . . ?
C43 N4 C39 C38 -179.3(3) . . . . ?
Ni2 N4 C39 C38 -6.2(4) . . . . ?
N3 C38 C39 N4 13.3(4) . . . . ?
C37 C38 C39 N4 -164.8(3) . . . . ?
N3 C38 C39 C40 -164.6(3) . . . . ?
C37 C38 C39 C40 17.3(5) . . . . ?
N4 C39 C40 C41 1.8(6) . . . . ?
C38 C39 C40 C41 179.7(4) . . . . ?
C39 C40 C41 C42 -1.2(8) . . . . ?
C40 C41 C42 C43 0.1(8) . . . . ?
C39 N4 C43 C42 0.2(6) . . . . ?
Ni2 N4 C43 C42 -172.2(3) . . . . ?
C41 C42 C43 N4 0.4(8) . . . . ?
C48 N5 C44 C45 -1.9(5) . . . . ?
Ni2 N5 C44 C45 175.9(3) . . . . ?
N5 C44 C45 C46 1.9(7) . . . . ?
C44 C45 C46 C47 -0.7(7) . . . . ?
C45 C46 C47 C48 -0.3(7) . . . . ?
C44 N5 C48 C47 0.9(5) . . . . ?
Ni2 N5 C48 C47 -177.2(3) . . . . ?
C44 N5 C48 C49 -179.0(3) . . . . ?
Ni2 N5 C48 C49 2.9(3) . . . . ?
C46 C47 C48 N5 0.2(6) . . . . ?
C46 C47 C48 C49 -179.9(4) . . . . ?
C53 N6 C49 C50 -0.2(4) . . . . ?
Ni2 N6 C49 C50 166.2(3) . . . . ?
C53 N6 C49 C48 -179.9(3) . . . . ?
Ni2 N6 C49 C48 -13.5(3) . . . . ?
N5 C48 C49 N6 7.2(4) . . . . ?
C47 C48 C49 N6 -172.6(3) . . . . ?
N5 C48 C49 C50 -172.5(3) . . . . ?
C47 C48 C49 C50 7.7(5) . . . . ?
N6 C49 C50 C51 0.4(5) . . . . ?
C48 C49 C50 C51 -179.9(3) . . . . ?
C49 C50 C51 C52 -0.8(6) . . . . ?
C50 C51 C52 C53 1.1(6) . . . . ?
C49 N6 C53 C52 0.6(5) . . . . ?
Ni2 N6 C53 C52 -164.0(2) . . . . ?
C51 C52 C53 N6 -1.0(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C44 H44 O3 0.93 2.56 3.301(5) 137.4 6_566
C35 H35 O1 0.93 2.61 3.293(4) 131.1 6_566
C34 H34 O9 0.93 2.64 3.143(4) 114.9 .
C33 H33 O8 0.93 2.44 3.322(5) 158.0 2_656
C24 H24 O2 0.93 2.45 2.997(4) 118.0 .
O12 H4W O6 0.85 1.99 2.838(4) 179.1 1_554
O12 H3W O6 0.85 2.10 2.947(5) 179.3 7_556
O11 H1W O8 0.85 1.72 2.546(2) 163.6 .
O4 H1 O5 0.84 1.63 2.463(3) 171.0 6

_refine_diff_density_max         0.368
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.052

