# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_AMR24TAKMeOH
_database_code_depnum_ccdc_archive 'CCDC 2326580'
loop_
_audit_author_name
_audit_author_address
'Juan Olguin'
;Cinvestav
Mexico
;
_audit_update_record             
;
2024-01-18 deposited with the CCDC.	2024-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C83 H62 K2 Mn2 N12 O20'
_chemical_formula_sum            'C83 H62 K2 Mn2 N12 O20'
_chemical_formula_weight         1735.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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                   16.080(3)
_cell_length_b                   14.472(3)
_cell_length_c                   37.326(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.611(8)
_cell_angle_gamma                90
_cell_volume                     8537(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9346
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      21.42

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             3568
_exptl_transmission_factor_min   0.4820
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.469
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4820
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_source_type              'Incoatec I\mS HB'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            126744
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_av_R_equivalents  0.1708
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.221
_diffrn_reflns_theta_max         27.195
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9469
_reflns_number_gt                4218
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1309P)²+0.0737P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9469
_refine_ls_number_parameters     558
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1797
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2480
_refine_ls_wR_factor_gt          0.1871
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.028
_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
K1 K 0.08599(7) 0.48724(9) 0.04520(3) 0.0778(4) Uani 1 1 d . . . . .
Mn1 Mn 0.76064(4) 0.50777(5) 0.37344(2) 0.0567(3) Uani 1 1 d . . . . .
O1 O 0.8032(2) 0.6179(2) 0.40979(9) 0.0743(9) Uani 1 1 d . . . . .
O2 O 0.7034(3) 0.9517(4) 0.49663(14) 0.140(2) Uani 1 1 d . . . . .
O3 O 0.5803(3) 0.8994(3) 0.47470(14) 0.1193(16) Uani 1 1 d . . . . .
O4 O 0.2317(2) 0.4232(2) 0.08014(8) 0.0796(10) Uani 1 1 d . . . . .
O5 O 0.4735(4) 0.0985(4) 0.06896(15) 0.148(2) Uani 1 1 d . . . . .
O6 O 0.4417(3) 0.1353(3) 0.01358(13) 0.1183(16) Uani 1 1 d . . . . .
O7 O 0.8884(2) 0.4694(2) 0.37491(8) 0.0692(9) Uani 1 1 d . . . . .
O8 O 1.2172(3) 0.5509(4) 0.31677(14) 0.1246(16) Uani 1 1 d . . . . .
O9 O 1.1268(3) 0.6072(4) 0.27298(15) 0.1310(19) Uani 1 1 d . . . . .
N1 N 0.6305(2) 0.5583(3) 0.38124(10) 0.0614(10) Uani 1 1 d . . . . .
N2 N 0.6569(4) 0.8959(4) 0.47780(14) 0.0983(16) Uani 1 1 d . . . . .
N3 N 0.2902(2) 0.3709(3) 0.15485(9) 0.0570(9) Uani 1 1 d . . . . .
N4 N 0.4361(3) 0.1465(4) 0.04508(16) 0.0943(15) Uani 1 1 d . . . . .
N5 N 0.7821(2) 0.5940(2) 0.32502(10) 0.0569(9) Uani 1 1 d . . . . .
N6 N 1.1442(3) 0.5700(4) 0.30249(17) 0.0904(14) Uani 1 1 d . . . . .
C1 C 0.3365(3) 0.3597(3) 0.31088(12) 0.0667(13) Uani 1 1 d . . . . .
H1A H 0.287270 0.387116 0.318308 0.080 Uiso 1 1 calc R U . . .
H1B H 0.341224 0.296686 0.319931 0.080 Uiso 1 1 calc R U . . .
C2 C 0.4144(3) 0.4129(3) 0.32865(12) 0.0560(11) Uani 1 1 d . . . . .
C3 C 0.4562(3) 0.4745(3) 0.31017(13) 0.0653(13) Uani 1 1 d . . . . .
H3 H 0.436048 0.485719 0.285574 0.078 Uiso 1 1 calc R U . . .
C4 C 0.5270(3) 0.5195(3) 0.32748(13) 0.0636(13) Uani 1 1 d . . . . .
H4 H 0.555661 0.558264 0.314032 0.076 Uiso 1 1 calc R U . . .
C5 C 0.5568(3) 0.5092(3) 0.36373(12) 0.0548(11) Uani 1 1 d . . . . .
C6 C 0.5142(3) 0.4496(4) 0.38306(13) 0.0779(15) Uani 1 1 d . . . . .
H6 H 0.532715 0.441511 0.407968 0.094 Uiso 1 1 calc R U . . .
C7 C 0.4439(3) 0.4019(4) 0.36516(13) 0.0741(14) Uani 1 1 d . . . . .
H7 H 0.416028 0.361468 0.378327 0.089 Uiso 1 1 calc R U . . .
C8 C 0.6177(3) 0.6214(3) 0.40345(13) 0.0672(13) Uani 1 1 d . . . . .
H8 H 0.562520 0.626376 0.407476 0.081 Uiso 1 1 calc R U . . .
C9 C 0.6776(3) 0.6862(3) 0.42319(12) 0.0644(12) Uani 1 1 d . . . . .
C10 C 0.7668(3) 0.6816(4) 0.42496(13) 0.0692(13) Uani 1 1 d . . . . .
C11 C 0.8173(4) 0.7505(4) 0.44562(15) 0.0867(16) Uani 1 1 d . . . . .
H11 H 0.875766 0.748491 0.447529 0.104 Uiso 1 1 calc R U . . .
C12 C 0.7821(4) 0.8195(4) 0.46270(16) 0.0889(17) Uani 1 1 d . . . . .
H12 H 0.816189 0.863860 0.476174 0.107 Uiso 1 1 calc R U . . .
C13 C 0.6942(4) 0.8231(4) 0.45980(14) 0.0801(15) Uani 1 1 d . . . . .
C14 C 0.6432(3) 0.7575(4) 0.44092(14) 0.0753(14) Uani 1 1 d . . . . .
H14 H 0.585012 0.760283 0.439862 0.090 Uiso 1 1 calc R U . . .
C15 C 0.3219(3) 0.3571(3) 0.26956(12) 0.0581(12) Uani 1 1 d . . . . .
C16 C 0.3851(3) 0.3262(3) 0.25163(12) 0.0642(12) Uani 1 1 d . . . . .
H16 H 0.434823 0.302121 0.265051 0.077 Uiso 1 1 calc R U . . .
C17 C 0.3748(3) 0.3307(3) 0.21402(12) 0.0636(12) Uani 1 1 d . . . . .
H17 H 0.418943 0.312665 0.202589 0.076 Uiso 1 1 calc R U . . .
C18 C 0.3004(3) 0.3616(3) 0.19338(11) 0.0531(11) Uani 1 1 d . . . . .
C19 C 0.2349(3) 0.3878(3) 0.21086(12) 0.0572(11) Uani 1 1 d . . . . .
H19 H 0.183289 0.406917 0.197399 0.069 Uiso 1 1 calc R U . . .
C20 C 0.2475(3) 0.3853(3) 0.24861(12) 0.0593(12) Uani 1 1 d . . . . .
H20 H 0.203562 0.403532 0.260109 0.071 Uiso 1 1 calc R U . . .
C21 C 0.3187(3) 0.3049(3) 0.13787(12) 0.0612(12) Uani 1 1 d . . . . .
H21 H 0.339489 0.254164 0.151996 0.073 Uiso 1 1 calc R U . . .
C22 C 0.3229(3) 0.2988(3) 0.09982(13) 0.0629(12) Uani 1 1 d . . . . .
C23 C 0.2801(3) 0.3599(4) 0.07300(12) 0.0676(13) Uani 1 1 d . . . . .
C24 C 0.2954(4) 0.3483(4) 0.03667(14) 0.0884(17) Uani 1 1 d . . . . .
H24 H 0.270313 0.389301 0.018708 0.106 Uiso 1 1 calc R U . . .
C25 C 0.3446(4) 0.2803(4) 0.02751(14) 0.0871(17) Uani 1 1 d . . . . .
H25 H 0.352440 0.273554 0.003574 0.105 Uiso 1 1 calc R U . . .
C26 C 0.3838(3) 0.2199(4) 0.05485(14) 0.0728(14) Uani 1 1 d . . . . .
C27 C 0.3736(3) 0.2292(3) 0.08964(13) 0.0678(13) Uani 1 1 d . . . . .
H27 H 0.400854 0.188396 0.107200 0.081 Uiso 1 1 calc R U . . .
C28 C 0.500000 0.8025(5) 0.250000 0.076(2) Uani 1 2 d S T P . .
H28A H 0.520114 0.842155 0.232453 0.092 Uiso 0.5 1 calc R U P . .
H28B H 0.479886 0.842154 0.267548 0.092 Uiso 0.5 1 calc R U P . .
C29 C 0.5729(3) 0.7475(3) 0.26951(14) 0.0606(12) Uani 1 1 d . . . . .
C30 C 0.6113(3) 0.6810(3) 0.25123(14) 0.0694(13) Uani 1 1 d . . . . .
H30 H 0.590199 0.669498 0.226732 0.083 Uiso 1 1 calc R U . . .
C31 C 0.6809(3) 0.6314(3) 0.26907(13) 0.0657(13) Uani 1 1 d . . . . .
H31 H 0.706808 0.588234 0.256268 0.079 Uiso 1 1 calc R U . . .
C32 C 0.7117(3) 0.6459(3) 0.30555(12) 0.0539(11) Uani 1 1 d . . . . .
C33 C 0.6732(3) 0.7111(3) 0.32417(13) 0.0586(11) Uani 1 1 d . . . . .
H33 H 0.692908 0.720834 0.348907 0.070 Uiso 1 1 calc R U . . .
C34 C 0.6063(3) 0.7613(3) 0.30618(14) 0.0644(13) Uani 1 1 d . . . . .
H34 H 0.582252 0.806135 0.318931 0.077 Uiso 1 1 calc R U . . .
C35 C 0.8503(3) 0.5990(3) 0.31246(13) 0.0623(12) Uani 1 1 d . . . . .
H35 H 0.848464 0.634411 0.291521 0.075 Uiso 1 1 calc R U . . .
C36 C 0.9313(3) 0.5554(3) 0.32728(13) 0.0596(12) Uani 1 1 d . . . . .
C37 C 0.9461(3) 0.4952(3) 0.35758(13) 0.0592(12) Uani 1 1 d . . . . .
C38 C 1.0296(3) 0.4625(4) 0.36913(15) 0.0745(14) Uani 1 1 d . . . . .
H38 H 1.040796 0.422102 0.388824 0.089 Uiso 1 1 calc R U . . .
C39 C 1.0951(3) 0.4886(4) 0.35203(16) 0.0764(15) Uani 1 1 d . . . . .
H39 H 1.150152 0.468923 0.360791 0.092 Uiso 1 1 calc R U . . .
C40 C 1.0772(3) 0.5447(4) 0.32165(15) 0.0696(13) Uani 1 1 d . . . . .
C41 C 0.9975(3) 0.5773(3) 0.30951(13) 0.0679(13) Uani 1 1 d . . . . .
H41 H 0.987184 0.614960 0.288973 0.081 Uiso 1 1 calc R U . . .
O10 O 0.4080(4) 0.7646(5) 0.3909(2) 0.108(3) Uani 0.604(7) 1 d . U P A 1
H10 H 0.379279 0.811589 0.390374 0.162 Uiso 0.604(7) 1 calc R U P A 1
C42 C 0.3998(7) 0.7283(7) 0.3553(2) 0.096(3) Uani 0.604(7) 1 d . U P A 1
H42A H 0.450767 0.739960 0.346114 0.143 Uiso 0.604(7) 1 calc R U P A 1
H42B H 0.352915 0.757310 0.339756 0.143 Uiso 0.604(7) 1 calc R U P A 1
H42C H 0.390209 0.662894 0.355928 0.143 Uiso 0.604(7) 1 calc R U P A 1
O11 O 0.3852(11) 0.6396(11) 0.4409(4) 0.162(6) Uani 0.396(7) 1 d . U P A 2
H11A H 0.426867 0.609205 0.449812 0.243 Uiso 0.396(7) 1 calc R U P A 2
C43 C 0.3151(14) 0.5777(15) 0.4272(5) 0.137(7) Uani 0.396(7) 1 d . U P A 2
H43A H 0.308748 0.533726 0.445796 0.206 Uiso 0.396(7) 1 calc R U P A 2
H43B H 0.326427 0.545563 0.406126 0.206 Uiso 0.396(7) 1 calc R U P A 2
H43C H 0.263927 0.612859 0.420734 0.206 Uiso 0.396(7) 1 calc R U P A 2


_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
K1 O4 2.631(3) . ?
K1 O5 2.692(4) 3_455 ?
K1 O6 2.792(5) 7 ?
K1 O1 2.910(4) 2_655 ?
K1 O3 2.931(6) 4_545 ?
K1 O7 2.945(3) 2_655 ?
K1 O2 2.983(5) 8_465 ?
K1 O3 3.088(5) 8_465 ?
K1 O6 3.218(5) 3_455 ?
K1 N4 3.334(5) 3_455 ?
K1 N2 3.398(5) 8_465 ?
K1 Mn1 3.5544(14) 2_655 ?
Mn1 O4 2.106(3) 2_655 ?
Mn1 O7 2.119(3) . ?
Mn1 O1 2.123(3) . ?
Mn1 N5 2.274(4) . ?
Mn1 N1 2.285(4) . ?
Mn1 N3 2.321(4) 2_655 ?
O1 C10 1.279(6) . ?
O2 N2 1.230(6) . ?
O3 N2 1.215(6) . ?
O4 C23 1.262(5) . ?
O5 N4 1.200(6) . ?
O6 N4 1.207(6) . ?
O7 C37 1.281(5) . ?
O8 N6 1.228(6) . ?
O9 N6 1.211(6) . ?
N1 C8 1.275(5) . ?
N1 C5 1.432(5) . ?
N2 C13 1.440(7) . ?
N3 C21 1.277(5) . ?
N3 C18 1.423(5) . ?
N4 C26 1.443(7) . ?
N5 C35 1.272(5) . ?
N5 C32 1.440(5) . ?
N6 C40 1.446(6) . ?
C1 C2 1.516(6) . ?
C1 C15 1.517(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.367(6) . ?
C2 C3 1.377(6) . ?
C3 C4 1.365(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.358(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(6) . ?
C6 C7 1.387(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.445(6) . ?
C8 H8 0.9300 . ?
C9 C14 1.394(6) . ?
C9 C10 1.424(7) . ?
C10 C11 1.421(7) . ?
C11 C12 1.363(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(7) . ?
C14 H14 0.9300 . ?
C15 C20 1.365(6) . ?
C15 C16 1.390(6) . ?
C16 C17 1.384(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(6) . ?
C19 C20 1.387(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.437(6) . ?
C21 H21 0.9300 . ?
C22 C27 1.392(6) . ?
C22 C23 1.416(6) . ?
C23 C24 1.432(7) . ?
C24 C25 1.345(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.402(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.345(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.491(6) . ?
C28 C29 1.491(6) 2_655 ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.388(6) . ?
C29 C34 1.389(6) . ?
C30 C31 1.393(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(6) . ?
C33 C34 1.368(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.461(6) . ?
C35 H35 0.9300 . ?
C36 C41 1.390(6) . ?
C36 C37 1.413(6) . ?
C37 C38 1.415(7) . ?
C38 C39 1.381(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.381(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.362(7) . ?
C41 H41 0.9300 . ?
O10 C42 1.410(10) . ?
O10 H10 0.8200 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O11 C43 1.46(2) . ?
O11 H11A 0.8200 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 K1 O5 129.68(15) . 3_455 ?
O4 K1 O6 99.47(12) . 7 ?
O5 K1 O6 128.25(17) 3_455 7 ?
O4 K1 O1 63.11(10) . 2_655 ?
O5 K1 O1 78.38(16) 3_455 2_655 ?
O6 K1 O1 149.13(12) 7 2_655 ?
O4 K1 O3 131.35(14) . 4_545 ?
O5 K1 O3 72.87(18) 3_455 4_545 ?
O6 K1 O3 61.26(14) 7 4_545 ?
O1 K1 O3 149.46(13) 2_655 4_545 ?
O4 K1 O7 61.41(10) . 2_655 ?
O5 K1 O7 72.31(14) 3_455 2_655 ?
O6 K1 O7 135.39(13) 7 2_655 ?
O1 K1 O7 61.05(9) 2_655 2_655 ?
O3 K1 O7 99.76(12) 4_545 2_655 ?
O4 K1 O2 78.47(13) . 8_465 ?
O5 K1 O2 124.21(17) 3_455 8_465 ?
O6 K1 O2 74.81(16) 7 8_465 ?
O1 K1 O2 76.67(14) 2_655 8_465 ?
O3 K1 O2 128.68(15) 4_545 8_465 ?
O7 K1 O2 130.94(13) 2_655 8_465 ?
O4 K1 O3 119.56(14) . 8_465 ?
O5 K1 O3 92.69(16) 3_455 8_465 ?
O6 K1 O3 72.09(14) 7 8_465 ?
O1 K1 O3 93.77(13) 2_655 8_465 ?
O3 K1 O3 97.60(12) 4_545 8_465 ?
O7 K1 O3 152.38(13) 2_655 8_465 ?
O2 K1 O3 41.16(13) 8_465 8_465 ?
O4 K1 O6 158.77(13) . 3_455 ?
O5 K1 O6 40.50(13) 3_455 3_455 ?
O6 K1 O6 97.74(11) 7 3_455 ?
O1 K1 O6 95.89(12) 2_655 3_455 ?
O3 K1 O6 68.49(13) 4_545 3_455 ?
O7 K1 O6 112.75(11) 2_655 3_455 ?
O2 K1 O6 94.24(13) 8_465 3_455 ?
O3 K1 O6 55.08(13) 8_465 3_455 ?
O4 K1 N4 145.23(13) . 3_455 ?
O5 K1 N4 19.48(13) 3_455 3_455 ?
O6 K1 N4 115.29(14) 7 3_455 ?
O1 K1 N4 85.27(12) 2_655 3_455 ?
O3 K1 N4 70.96(14) 4_545 3_455 ?
O7 K1 N4 91.62(12) 2_655 3_455 ?
O2 K1 N4 109.44(14) 8_465 3_455 ?
O3 K1 N4 73.97(14) 8_465 3_455 ?
O6 K1 N4 21.13(10) 3_455 3_455 ?
O4 K1 N2 98.80(14) . 8_465 ?
O5 K1 N2 106.48(17) 3_455 8_465 ?
O6 K1 N2 76.18(14) 7 8_465 ?
O1 K1 N2 81.43(12) 2_655 8_465 ?
O3 K1 N2 116.30(15) 4_545 8_465 ?
O7 K1 N2 142.17(13) 2_655 8_465 ?
O2 K1 N2 20.95(12) 8_465 8_465 ?
O3 K1 N2 20.90(11) 8_465 8_465 ?
O6 K1 N2 73.40(14) 3_455 8_465 ?
N4 K1 N2 89.76(15) 3_455 8_465 ?
O4 K1 Mn1 36.05(7) . 2_655 ?
O5 K1 Mn1 94.09(13) 3_455 2_655 ?
O6 K1 Mn1 135.20(10) 7 2_655 ?
O1 K1 Mn1 36.65(6) 2_655 2_655 ?
O3 K1 Mn1 135.24(10) 4_545 2_655 ?
O7 K1 Mn1 36.56(7) 2_655 2_655 ?
O2 K1 Mn1 94.43(11) 8_465 2_655 ?
O3 K1 Mn1 126.19(11) 8_465 2_655 ?
O6 K1 Mn1 126.70(9) 3_455 2_655 ?
N4 K1 Mn1 109.33(11) 3_455 2_655 ?
N2 K1 Mn1 108.45(11) 8_465 2_655 ?
O4 Mn1 O7 85.21(14) 2_655 . ?
O4 Mn1 O1 86.95(14) 2_655 . ?
O7 Mn1 O1 89.04(13) . . ?
O4 Mn1 N5 167.95(14) 2_655 . ?
O7 Mn1 N5 82.88(13) . . ?
O1 Mn1 N5 91.03(13) . . ?
O4 Mn1 N1 89.87(14) 2_655 . ?
O7 Mn1 N1 170.62(13) . . ?
O1 Mn1 N1 82.72(13) . . ?
N5 Mn1 N1 101.67(13) . . ?
O4 Mn1 N3 80.85(13) 2_655 2_655 ?
O7 Mn1 N3 92.66(13) . 2_655 ?
O1 Mn1 N3 167.49(13) . 2_655 ?
N5 Mn1 N3 101.47(13) . 2_655 ?
N1 Mn1 N3 94.44(13) . 2_655 ?
O4 Mn1 K1 47.32(9) 2_655 2_655 ?
O7 Mn1 K1 55.88(9) . 2_655 ?
O1 Mn1 K1 54.92(10) . 2_655 ?
N5 Mn1 K1 122.80(9) . 2_655 ?
N1 Mn1 K1 115.18(10) . 2_655 ?
N3 Mn1 K1 116.61(10) 2_655 2_655 ?
C10 O1 Mn1 134.7(3) . . ?
C10 O1 K1 119.6(3) . 2_655 ?
Mn1 O1 K1 88.43(12) . 2_655 ?
N2 O2 K1 98.9(4) . 8_566 ?
N2 O3 K1 154.5(4) . 4 ?
N2 O3 K1 94.1(4) . 8_566 ?
K1 O3 K1 82.40(12) 4 8_566 ?
C23 O4 Mn1 130.5(3) . 2_655 ?
C23 O4 K1 132.7(3) . . ?
Mn1 O4 K1 96.63(12) 2_655 . ?
N4 O5 K1 112.1(4) . 3_545 ?
N4 O6 K1 145.2(4) . 7 ?
N4 O6 K1 84.9(3) . 3_545 ?
K1 O6 K1 82.26(11) 7 3_545 ?
C37 O7 Mn1 134.4(3) . . ?
C37 O7 K1 120.4(3) . 2_655 ?
Mn1 O7 K1 87.56(11) . 2_655 ?
C8 N1 C5 115.6(4) . . ?
C8 N1 Mn1 125.0(3) . . ?
C5 N1 Mn1 118.9(3) . . ?
O3 N2 O2 121.8(5) . . ?
O3 N2 C13 119.2(6) . . ?
O2 N2 C13 119.0(6) . . ?
O3 N2 K1 65.0(3) . 8_566 ?
O2 N2 K1 60.1(3) . 8_566 ?
C13 N2 K1 159.4(4) . 8_566 ?
C21 N3 C18 116.5(4) . . ?
C21 N3 Mn1 122.7(3) . 2_655 ?
C18 N3 Mn1 120.4(3) . 2_655 ?
O5 N4 O6 121.9(5) . . ?
O5 N4 C26 118.3(5) . . ?
O6 N4 C26 119.8(5) . . ?
O5 N4 K1 48.4(3) . 3_545 ?
O6 N4 K1 74.0(3) . 3_545 ?
C26 N4 K1 164.5(4) . 3_545 ?
C35 N5 C32 115.8(4) . . ?
C35 N5 Mn1 126.3(3) . . ?
C32 N5 Mn1 117.8(3) . . ?
O9 N6 O8 122.4(5) . . ?
O9 N6 C40 119.6(5) . . ?
O8 N6 C40 117.9(6) . . ?
C2 C1 C15 114.7(4) . . ?
C2 C1 H1A 108.6 . . ?
C15 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C15 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C7 C2 C3 117.6(4) . . ?
C7 C2 C1 118.9(4) . . ?
C3 C2 C1 123.4(4) . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 122.0(4) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 118.0(4) . . ?
C4 C5 N1 120.8(4) . . ?
C6 C5 N1 121.3(4) . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 121.6(4) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
N1 C8 C9 128.6(4) . . ?
N1 C8 H8 115.7 . . ?
C9 C8 H8 115.7 . . ?
C14 C9 C10 119.8(4) . . ?
C14 C9 C8 115.9(4) . . ?
C10 C9 C8 124.3(4) . . ?
O1 C10 C11 118.9(5) . . ?
O1 C10 C9 123.5(4) . . ?
C11 C10 C9 117.5(5) . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 119.5(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 121.2(5) . . ?
C14 C13 N2 119.2(6) . . ?
C12 C13 N2 119.6(5) . . ?
C13 C14 C9 120.5(5) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C20 C15 C16 117.5(4) . . ?
C20 C15 C1 122.0(4) . . ?
C16 C15 C1 120.5(4) . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 118.9(4) . . ?
C17 C18 N3 121.6(4) . . ?
C19 C18 N3 119.5(4) . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C15 C20 C19 122.6(4) . . ?
C15 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
N3 C21 C22 128.5(4) . . ?
N3 C21 H21 115.7 . . ?
C22 C21 H21 115.7 . . ?
C27 C22 C23 119.5(4) . . ?
C27 C22 C21 116.8(4) . . ?
C23 C22 C21 123.7(4) . . ?
O4 C23 C22 122.8(4) . . ?
O4 C23 C24 120.4(4) . . ?
C22 C23 C24 116.8(5) . . ?
C25 C24 C23 122.6(5) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C24 C25 C26 118.5(5) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C27 C26 C25 121.5(5) . . ?
C27 C26 N4 119.9(5) . . ?
C25 C26 N4 118.7(5) . . ?
C26 C27 C22 121.2(5) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
C29 C28 C29 115.5(6) . 2_655 ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28A 108.4 2_655 . ?
C29 C28 H28B 108.4 . . ?
C29 C28 H28B 108.4 2_655 . ?
H28A C28 H28B 107.5 . . ?
C30 C29 C34 117.2(4) . . ?
C30 C29 C28 120.7(4) . . ?
C34 C29 C28 122.1(4) . . ?
C29 C30 C31 120.9(5) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.2(4) . . ?
C31 C32 N5 121.7(4) . . ?
C33 C32 N5 119.0(4) . . ?
C34 C33 C32 120.0(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 122.3(4) . . ?
C33 C34 H34 118.9 . . ?
C29 C34 H34 118.9 . . ?
N5 C35 C36 127.2(4) . . ?
N5 C35 H35 116.4 . . ?
C36 C35 H35 116.4 . . ?
C41 C36 C37 119.5(4) . . ?
C41 C36 C35 115.3(4) . . ?
C37 C36 C35 125.2(4) . . ?
O7 C37 C36 123.6(4) . . ?
O7 C37 C38 118.9(5) . . ?
C36 C37 C38 117.4(4) . . ?
C39 C38 C37 122.0(5) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C40 C39 C38 118.6(5) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C41 C40 C39 121.2(5) . . ?
C41 C40 N6 119.3(5) . . ?
C39 C40 N6 119.5(5) . . ?
C40 C41 C36 121.2(5) . . ?
C40 C41 H41 119.4 . . ?
C36 C41 H41 119.4 . . ?
C42 O10 H10 109.5 . . ?
O10 C42 H42A 109.5 . . ?
O10 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O10 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 O11 H11A 109.5 . . ?
O11 C43 H43A 109.5 . . ?
O11 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O11 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O3 N2 O2 59.9(12) 4 . . . ?
K1 O3 N2 O2 -21.0(7) 8_566 . . . ?
K1 O3 N2 C13 -121.9(8) 4 . . . ?
K1 O3 N2 C13 157.3(5) 8_566 . . . ?
K1 O3 N2 K1 80.8(8) 4 . . 8_566 ?
K1 O2 N2 O3 22.0(7) 8_566 . . . ?
K1 O2 N2 C13 -156.3(4) 8_566 . . . ?
K1 O5 N4 O6 9.2(8) 3_545 . . . ?
K1 O5 N4 C26 -170.2(4) 3_545 . . . ?
K1 O6 N4 O5 61.3(10) 7 . . . ?
K1 O6 N4 O5 -7.2(7) 3_545 . . . ?
K1 O6 N4 C26 -119.2(6) 7 . . . ?
K1 O6 N4 C26 172.2(5) 3_545 . . . ?
K1 O6 N4 K1 68.5(6) 7 . . 3_545 ?
C15 C1 C2 C7 -165.2(5) . . . . ?
C15 C1 C2 C3 16.9(7) . . . . ?
C7 C2 C3 C4 3.1(7) . . . . ?
C1 C2 C3 C4 -179.0(5) . . . . ?
C2 C3 C4 C5 -3.3(8) . . . . ?
C3 C4 C5 C6 1.4(7) . . . . ?
C3 C4 C5 N1 -179.1(4) . . . . ?
C8 N1 C5 C4 111.1(5) . . . . ?
Mn1 N1 C5 C4 -76.5(5) . . . . ?
C8 N1 C5 C6 -69.4(6) . . . . ?
Mn1 N1 C5 C6 103.0(4) . . . . ?
C4 C5 C6 C7 0.6(8) . . . . ?
N1 C5 C6 C7 -178.9(5) . . . . ?
C3 C2 C7 C6 -1.1(8) . . . . ?
C1 C2 C7 C6 -179.2(5) . . . . ?
C5 C6 C7 C2 -0.7(8) . . . . ?
C5 N1 C8 C9 -175.5(5) . . . . ?
Mn1 N1 C8 C9 12.7(7) . . . . ?
N1 C8 C9 C14 169.7(5) . . . . ?
N1 C8 C9 C10 -9.5(8) . . . . ?
Mn1 O1 C10 C11 -173.9(4) . . . . ?
K1 O1 C10 C11 64.8(6) 2_655 . . . ?
Mn1 O1 C10 C9 7.8(8) . . . . ?
K1 O1 C10 C9 -113.5(5) 2_655 . . . ?
C14 C9 C10 O1 179.2(5) . . . . ?
C8 C9 C10 O1 -1.6(8) . . . . ?
C14 C9 C10 C11 0.9(7) . . . . ?
C8 C9 C10 C11 -179.8(5) . . . . ?
O1 C10 C11 C12 -179.3(5) . . . . ?
C9 C10 C11 C12 -1.0(8) . . . . ?
C10 C11 C12 C13 -0.3(9) . . . . ?
C11 C12 C13 C14 1.6(9) . . . . ?
C11 C12 C13 N2 -180.0(6) . . . . ?
O3 N2 C13 C14 -2.7(9) . . . . ?
O2 N2 C13 C14 175.6(6) . . . . ?
K1 N2 C13 C14 93.9(13) 8_566 . . . ?
O3 N2 C13 C12 178.9(6) . . . . ?
O2 N2 C13 C12 -2.8(9) . . . . ?
K1 N2 C13 C12 -84.6(13) 8_566 . . . ?
C12 C13 C14 C9 -1.7(9) . . . . ?
N2 C13 C14 C9 179.9(5) . . . . ?
C10 C9 C14 C13 0.3(8) . . . . ?
C8 C9 C14 C13 -178.9(5) . . . . ?
C2 C1 C15 C20 -125.2(5) . . . . ?
C2 C1 C15 C16 54.3(6) . . . . ?
C20 C15 C16 C17 4.9(7) . . . . ?
C1 C15 C16 C17 -174.7(4) . . . . ?
C15 C16 C17 C18 -3.3(7) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C16 C17 C18 N3 176.9(4) . . . . ?
C21 N3 C18 C17 43.5(6) . . . . ?
Mn1 N3 C18 C17 -129.3(4) 2_655 . . . ?
C21 N3 C18 C19 -139.3(4) . . . . ?
Mn1 N3 C18 C19 48.0(5) 2_655 . . . ?
C17 C18 C19 C20 2.2(6) . . . . ?
N3 C18 C19 C20 -175.1(4) . . . . ?
C16 C15 C20 C19 -3.0(7) . . . . ?
C1 C15 C20 C19 176.6(4) . . . . ?
C18 C19 C20 C15 -0.6(7) . . . . ?
C18 N3 C21 C22 -174.9(4) . . . . ?
Mn1 N3 C21 C22 -2.4(7) 2_655 . . . ?
N3 C21 C22 C27 166.1(5) . . . . ?
N3 C21 C22 C23 -12.7(8) . . . . ?
Mn1 O4 C23 C22 35.6(7) 2_655 . . . ?
K1 O4 C23 C22 -140.3(4) . . . . ?
Mn1 O4 C23 C24 -143.1(4) 2_655 . . . ?
K1 O4 C23 C24 40.9(7) . . . . ?
C27 C22 C23 O4 178.3(5) . . . . ?
C21 C22 C23 O4 -2.9(8) . . . . ?
C27 C22 C23 C24 -2.8(7) . . . . ?
C21 C22 C23 C24 175.9(5) . . . . ?
O4 C23 C24 C25 -178.1(6) . . . . ?
C22 C23 C24 C25 3.0(9) . . . . ?
C23 C24 C25 C26 -1.4(9) . . . . ?
C24 C25 C26 C27 -0.5(9) . . . . ?
C24 C25 C26 N4 179.5(6) . . . . ?
O5 N4 C26 C27 -4.4(9) . . . . ?
O6 N4 C26 C27 176.2(5) . . . . ?
K1 N4 C26 C27 -32.8(17) 3_545 . . . ?
O5 N4 C26 C25 175.6(6) . . . . ?
O6 N4 C26 C25 -3.8(8) . . . . ?
K1 N4 C26 C25 147.2(12) 3_545 . . . ?
C25 C26 C27 C22 0.6(8) . . . . ?
N4 C26 C27 C22 -179.4(5) . . . . ?
C23 C22 C27 C26 1.1(8) . . . . ?
C21 C22 C27 C26 -177.7(5) . . . . ?
C29 C28 C29 C30 54.7(4) 2_655 . . . ?
C29 C28 C29 C34 -126.6(5) 2_655 . . . ?
C34 C29 C30 C31 -0.7(7) . . . . ?
C28 C29 C30 C31 178.1(4) . . . . ?
C29 C30 C31 C32 1.6(7) . . . . ?
C30 C31 C32 C33 -0.8(7) . . . . ?
C30 C31 C32 N5 178.3(4) . . . . ?
C35 N5 C32 C31 57.8(6) . . . . ?
Mn1 N5 C32 C31 -120.1(4) . . . . ?
C35 N5 C32 C33 -123.1(4) . . . . ?
Mn1 N5 C32 C33 58.9(4) . . . . ?
C31 C32 C33 C34 -1.0(6) . . . . ?
N5 C32 C33 C34 179.9(4) . . . . ?
C32 C33 C34 C29 1.9(7) . . . . ?
C30 C29 C34 C33 -1.1(7) . . . . ?
C28 C29 C34 C33 -179.9(4) . . . . ?
C32 N5 C35 C36 178.4(4) . . . . ?
Mn1 N5 C35 C36 -3.8(7) . . . . ?
N5 C35 C36 C41 -175.9(4) . . . . ?
N5 C35 C36 C37 3.6(8) . . . . ?
Mn1 O7 C37 C36 -8.1(7) . . . . ?
K1 O7 C37 C36 -128.5(4) 2_655 . . . ?
Mn1 O7 C37 C38 171.7(3) . . . . ?
K1 O7 C37 C38 51.3(5) 2_655 . . . ?
C41 C36 C37 O7 -178.1(4) . . . . ?
C35 C36 C37 O7 2.4(7) . . . . ?
C41 C36 C37 C38 2.2(6) . . . . ?
C35 C36 C37 C38 -177.3(4) . . . . ?
O7 C37 C38 C39 -179.0(4) . . . . ?
C36 C37 C38 C39 0.8(7) . . . . ?
C37 C38 C39 C40 -3.3(8) . . . . ?
C38 C39 C40 C41 2.9(8) . . . . ?
C38 C39 C40 N6 -177.6(5) . . . . ?
O9 N6 C40 C41 -11.5(8) . . . . ?
O8 N6 C40 C41 169.8(5) . . . . ?
O9 N6 C40 C39 169.0(6) . . . . ?
O8 N6 C40 C39 -9.7(8) . . . . ?
C39 C40 C41 C36 0.0(8) . . . . ?
N6 C40 C41 C36 -179.5(4) . . . . ?
C37 C36 C41 C40 -2.6(7) . . . . ?
C35 C36 C41 C40 176.9(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
_geom_hbond_publ_flag
C24 H24 O2 0.93 2.61 3.462(7) 152.8 8_465 yes
C35 H35 O9 0.93 2.54 3.278(7) 136.4 2_755 yes
O10^a H10^a O7 0.82 2.37 3.027(7) 138.2 3_455 yes

_refine_diff_density_max         0.851
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_JOAMR137B
_database_code_depnum_ccdc_archive 'CCDC 2326581'
loop_
_audit_author_name
_audit_author_address
'Juan Olguin'
;Cinvestav
Mexico
;
_audit_update_record             
;
2024-01-18 deposited with the CCDC.	2024-04-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_JOAMR137B           
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        216 Ang**3
RESPONSE: The structure is a rigid 3D coordination polymer
;
# Added during the CSD deposition process: Thursday 18 January 2024 10:24 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C83 H57 K2 N13 Ni2 O18'
_chemical_formula_sum            'C83 H57 K2 N13 Ni2 O18'
_chemical_formula_weight         1720.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.7610(11)
_cell_length_b                   14.5644(9)
_cell_length_c                   36.558(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.921(2)
_cell_angle_gamma                90
_cell_volume                     8311.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.2504
_cell_measurement_theta_max      21.8964

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             3536
_exptl_transmission_factor_min   0.6704
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    0.629
_shelx_estimated_absorpt_T_min   0.6704
_shelx_estimated_absorpt_T_max   0.7452
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6704
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            204178
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.250
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7322
_reflns_number_gt                5052
_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 Instrument Service (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP V 5.1 (Bruker, 1998)'
_computing_publication_material  'XP V 5.1 (Bruker, 1998)'
_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)+(0.0984P)²+16.4832P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7322
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1879
_refine_ls_wR_factor_gt          0.1671
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
O3 O 0.4594(4) 0.9069(4) 0.06832(15) 0.139(2) Uani 1 1 d . . . . .
N3 N 0.6343(2) 0.4443(2) 0.38045(9) 0.0465(9) Uani 1 1 d . . . . .
C3 C 0.2396(3) 0.6066(3) 0.25193(11) 0.0461(10) Uani 1 1 d . . . . .
H3 H 0.1942 0.5915 0.2646 0.055 Uiso 1 1 calc R U . . .
O2 O 0.4335(3) 0.8713(3) 0.01154(12) 0.1052(15) Uani 1 1 d . . . . .
C2 C 0.3162(3) 0.6329(3) 0.27184(11) 0.0455(10) Uani 1 1 d . . . . .
N2 N 0.4260(3) 0.8567(3) 0.04348(15) 0.0811(14) Uani 1 1 d . . . . .
O4 O 0.81044(18) 0.3841(2) 0.40507(8) 0.0547(8) Uani 1 1 d . . . . .
C4 C 0.2277(3) 0.6018(3) 0.21402(11) 0.0472(10) Uani 1 1 d . . . . .
H4 H 0.1747 0.5849 0.2014 0.057 Uiso 1 1 calc R U . . .
N4 N 0.6626(4) 0.1077(3) 0.47874(14) 0.0852(15) Uani 1 1 d . . . . .
O6 O 0.7100(3) 0.0521(4) 0.49618(15) 0.1236(19) Uani 1 1 d . . . . .
N6 N -0.1497(3) 0.4139(3) 0.19663(16) 0.0757(13) Uani 1 1 d . . . . .
C6 C 0.3719(3) 0.6515(3) 0.21412(12) 0.0519(11) Uani 1 1 d . . . . .
H6 H 0.4172 0.6670 0.2015 0.062 Uiso 1 1 calc R U . . .
O5 O 0.5862(3) 0.1056(3) 0.47818(15) 0.1127(17) Uani 1 1 d . . . . .
N5 N 0.2245(2) 0.4077(2) 0.17347(9) 0.0450(8) Uani 1 1 d . . . . .
C5 C 0.2953(3) 0.6223(3) 0.19464(11) 0.0437(10) Uani 1 1 d . . . . .
O7 O 0.11817(19) 0.5352(2) 0.12581(8) 0.0530(8) Uani 1 1 d . . . . .
C7 C 0.3820(3) 0.6579(3) 0.25222(12) 0.0518(11) Uani 1 1 d . . . . .
H7 H 0.4335 0.6791 0.2649 0.062 Uiso 1 1 calc R U . . .
O8 O -0.2232(2) 0.4332(4) 0.18246(14) 0.1053(15) Uani 1 1 d . . . . .
C8 C 0.3138(3) 0.6819(3) 0.13812(12) 0.0532(11) Uani 1 1 d . . . . .
H8 H 0.3323 0.7320 0.1529 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3197(3) 0.6919(3) 0.09918(11) 0.0498(11) Uani 1 1 d . . . . .
O9 O -0.1335(3) 0.3708(4) 0.22521(16) 0.1113(17) Uani 1 1 d . . . . .
C1 C 0.3313(3) 0.6334(3) 0.31375(11) 0.0508(11) Uani 1 1 d . . . . .
H1A H 0.2816 0.6067 0.3227 0.061 Uiso 1 1 calc R U . . .
H1B H 0.3358 0.6966 0.3222 0.061 Uiso 1 1 calc R U . . .
K1 K 0.08530(7) 0.51389(9) 0.04746(3) 0.0664(3) Uani 1 1 d . . . . .
Ni1 Ni 0.24122(3) 0.48984(4) 0.12729(2) 0.0435(2) Uani 1 1 d . . . . .
N1 N 0.2862(2) 0.6129(2) 0.15499(9) 0.0443(8) Uani 1 1 d . . . . .
O1 O 0.2407(2) 0.5586(2) 0.07873(8) 0.0561(8) Uani 1 1 d . . . . .
C20 C 0.4508(3) 0.5167(3) 0.31221(13) 0.0549(12) Uani 1 1 d . . . . .
H20 H 0.4277 0.5013 0.2882 0.066 Uiso 1 1 calc R U . . .
C21 C 0.6217(3) 0.3814(3) 0.40364(12) 0.0519(11) Uani 1 1 d . . . . .
H21 H 0.5657 0.3754 0.4086 0.062 Uiso 1 1 calc R U . . .
C22 C 0.6832(3) 0.3186(3) 0.42307(12) 0.0512(11) Uani 1 1 d . . . . .
C23 C 0.7734(3) 0.3230(3) 0.42216(12) 0.0516(11) Uani 1 1 d . . . . .
C24 C 0.8245(3) 0.2531(4) 0.44190(14) 0.0680(14) Uani 1 1 d . . . . .
H24 H 0.8836 0.2548 0.4424 0.082 Uiso 1 1 calc R U . . .
C25 C 0.7892(4) 0.1846(4) 0.45987(15) 0.0735(15) Uani 1 1 d . . . . .
H25 H 0.8241 0.1401 0.4725 0.088 Uiso 1 1 calc R U . . .
C26 C 0.7012(4) 0.1808(4) 0.45949(14) 0.0656(14) Uani 1 1 d . . . . .
C27 C 0.6505(3) 0.2478(3) 0.44196(13) 0.0613(13) Uani 1 1 d . . . . .
H27 H 0.5919 0.2457 0.4428 0.074 Uiso 1 1 calc R U . . .
C28 C 0.5000 0.1945(4) 0.2500 0.0563(17) Uani 1 2 d S T P . .
H28 H 0.475(3) 0.156(4) 0.2677(13) 0.076(15) Uiso 1 1 d . . . . .
C29 C 0.4281(3) 0.2505(3) 0.22963(13) 0.0484(11) Uani 1 1 d . . . . .
C30 C 0.3884(3) 0.3189(3) 0.24803(13) 0.0520(11) Uani 1 1 d . . . . .
H30 H 0.4073 0.3303 0.2728 0.062 Uiso 1 1 calc R U . . .
C31 C 0.3214(3) 0.3698(3) 0.22986(12) 0.0498(11) Uani 1 1 d . . . . .
H31 H 0.2950 0.4144 0.2426 0.060 Uiso 1 1 calc R U . . .
C32 C 0.2936(3) 0.3545(3) 0.19274(12) 0.0427(10) Uani 1 1 d . . . . .
C33 C 0.3313(3) 0.2866(3) 0.17430(12) 0.0456(10) Uani 1 1 d . . . . .
H33 H 0.3123 0.2750 0.1495 0.055 Uiso 1 1 calc R U . . .
C34 C 0.3976(3) 0.2358(3) 0.19299(13) 0.0484(11) Uani 1 1 d . . . . .
H34 H 0.4225 0.1900 0.1803 0.058 Uiso 1 1 calc R U . . .
C35 C 0.1523(3) 0.3968(3) 0.18551(12) 0.0487(11) Uani 1 1 d . . . . .
H35 H 0.1524 0.3569 0.2054 0.058 Uiso 1 1 calc R U . . .
C36 C 0.0706(3) 0.4392(3) 0.17186(12) 0.0488(11) Uani 1 1 d . . . . .
C37 C 0.0581(3) 0.5052(3) 0.14270(12) 0.0486(11) Uani 1 1 d . . . . .
C38 C -0.0280(3) 0.5378(4) 0.13211(14) 0.0594(12) Uani 1 1 d . . . . .
H38 H -0.0385 0.5809 0.1133 0.071 Uiso 1 1 calc R U . . .
C39 C -0.0938(3) 0.5073(4) 0.14888(15) 0.0634(14) Uani 1 1 d . . . . .
H39 H -0.1491 0.5282 0.1410 0.076 Uiso 1 1 calc R U . . .
C40 C -0.0798(3) 0.4460(3) 0.17746(15) 0.0582(12) Uani 1 1 d . . . . .
C41 C 0.0009(3) 0.4124(3) 0.18925(14) 0.0585(12) Uani 1 1 d . . . . .
H41 H 0.0092 0.3715 0.2090 0.070 Uiso 1 1 calc R U . . .
C10 C 0.2838(3) 0.6280(3) 0.07158(11) 0.0499(11) Uani 1 1 d . . . . .
C11 C 0.3000(3) 0.6445(4) 0.03504(13) 0.0676(14) Uani 1 1 d . . . . .
H11 H 0.2786 0.6033 0.0166 0.081 Uiso 1 1 calc R U . . .
C12 C 0.3454(3) 0.7178(4) 0.02586(14) 0.0684(14) Uani 1 1 d . . . . .
H12 H 0.3553 0.7263 0.0016 0.082 Uiso 1 1 calc R U . . .
C13 C 0.3768(3) 0.7800(4) 0.05299(13) 0.0633(13) Uani 1 1 d . . . . .
C14 C 0.3645(3) 0.7673(3) 0.08892(13) 0.0592(12) Uani 1 1 d . . . . .
H14 H 0.3865 0.8098 0.1067 0.071 Uiso 1 1 calc R U . . .
C16 C 0.4447(3) 0.5985(4) 0.36706(13) 0.0609(13) Uani 1 1 d . . . . .
H16 H 0.4186 0.6417 0.3806 0.073 Uiso 1 1 calc R U . . .
C15 C 0.4106(3) 0.5817(3) 0.33092(11) 0.0431(10) Uani 1 1 d . . . . .
C17 C 0.5168(3) 0.5527(4) 0.38384(12) 0.0606(13) Uani 1 1 d . . . . .
H17 H 0.5372 0.5638 0.4085 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5254(3) 0.4736(3) 0.32834(12) 0.0541(12) Uani 1 1 d . . . . .
H19 H 0.5531 0.4323 0.3146 0.065 Uiso 1 1 calc R U . . .
C18 C 0.5581(3) 0.4912(3) 0.36420(11) 0.0437(10) Uani 1 1 d . . . . .
C42 C 0.4049(8) 0.2464(11) 0.3943(4) 0.091(4) Uani 0.5 1 d . . P . .
C43 C 0.3909(8) 0.2811(10) 0.3596(4) 0.107(5) Uani 0.5 1 d . . P . .
H43A H 0.3447 0.2484 0.3455 0.160 Uiso 0.5 1 calc R U P . .
H43B H 0.4418 0.2746 0.3482 0.160 Uiso 0.5 1 calc R U P . .
H43C H 0.3763 0.3450 0.3607 0.160 Uiso 0.5 1 calc R U P . .
N7 N 0.4169(9) 0.2392(14) 0.4237(5) 0.157(7) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 N2 1.227(6) . ?
O3 K1 2.713(5) 3 ?
N3 C21 1.282(5) . ?
N3 C18 1.437(5) . ?
N3 Ni1 2.126(3) 2_655 ?
C3 C4 1.374(6) . ?
C3 C2 1.375(6) . ?
C3 H3 0.9300 . ?
O2 N2 1.209(6) . ?
O2 K1 2.713(4) 7_565 ?
O2 K1 3.301(5) 3 ?
C2 C7 1.389(6) . ?
C2 C1 1.518(6) . ?
N2 C13 1.430(7) . ?
N2 K1 3.386(5) 3 ?
O4 C23 1.275(5) . ?
O4 Ni1 2.042(3) 2_655 ?
O4 K1 2.916(3) 2_655 ?
C4 C5 1.391(6) . ?
C4 H4 0.9300 . ?
N4 O5 1.201(6) . ?
N4 O6 1.221(6) . ?
N4 C26 1.454(7) . ?
N4 K1 3.432(5) 8_556 ?
O6 K1 3.052(5) 8_556 ?
N6 O9 1.215(6) . ?
N6 O8 1.234(6) . ?
N6 C40 1.461(7) . ?
C6 C5 1.381(6) . ?
C6 C7 1.383(6) . ?
C6 H6 0.9300 . ?
O5 K1 3.045(6) 4_545 ?
O5 K1 3.075(4) 8_556 ?
N5 C35 1.285(5) . ?
N5 C32 1.439(5) . ?
N5 Ni1 2.116(4) . ?
C5 N1 1.443(5) . ?
O7 C37 1.277(5) . ?
O7 Ni1 2.043(3) . ?
O7 K1 2.857(3) . ?
C7 H7 0.9300 . ?
C8 N1 1.286(5) . ?
C8 C9 1.446(6) . ?
C8 H8 0.9300 . ?
C9 C14 1.385(6) . ?
C9 C10 1.431(6) . ?
C1 C15 1.519(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
K1 O1 2.637(3) . ?
K1 O2 2.713(4) 7_565 ?
K1 O3 2.713(5) 3_445 ?
K1 O4 2.916(3) 2_655 ?
K1 O5 3.045(6) 4 ?
K1 O6 3.052(5) 8_455 ?
K1 O5 3.075(4) 8_455 ?
K1 O2 3.301(5) 3_445 ?
K1 N2 3.386(5) 3_445 ?
K1 N4 3.432(5) 8_455 ?
K1 N7 3.449(19) 4 ?
Ni1 O1 2.037(3) . ?
Ni1 O4 2.042(3) 2_655 ?
Ni1 N3 2.126(3) 2_655 ?
Ni1 N1 2.132(3) . ?
O1 C10 1.266(5) . ?
C20 C15 1.373(6) . ?
C20 C19 1.390(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.446(6) . ?
C21 H21 0.9300 . ?
C22 C27 1.380(6) . ?
C22 C23 1.427(6) . ?
C23 C24 1.430(6) . ?
C24 C25 1.355(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.364(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.507(6) 2_655 ?
C28 C29 1.507(6) . ?
C28 H28 0.98(5) . ?
C29 C34 1.376(6) . ?
C29 C30 1.397(6) . ?
C30 C31 1.384(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.385(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(6) . ?
C33 C34 1.381(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.454(6) . ?
C35 H35 0.9300 . ?
C36 C41 1.398(6) . ?
C36 C37 1.428(6) . ?
C37 C38 1.439(6) . ?
C38 C39 1.352(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.369(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.376(7) . ?
C41 H41 0.9300 . ?
C10 C11 1.414(6) . ?
C11 C12 1.354(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.366(6) . ?
C14 H14 0.9300 . ?
C16 C15 1.378(6) . ?
C16 C17 1.386(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(6) . ?
C17 H17 0.9300 . ?
C19 C18 1.366(6) . ?
C19 H19 0.9300 . ?
C42 N7 1.070(16) . ?
C42 C43 1.354(17) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
N7 K1 3.449(19) 4_545 ?

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
N2 O3 K1 113.0(4) . 3 ?
C21 N3 C18 114.6(4) . . ?
C21 N3 Ni1 122.8(3) . 2_655 ?
C18 N3 Ni1 122.0(3) . 2_655 ?
C4 C3 C2 122.3(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
N2 O2 K1 149.5(4) . 7_565 ?
N2 O2 K1 83.6(3) . 3 ?
K1 O2 K1 85.54(11) 7_565 3 ?
C3 C2 C7 117.6(4) . . ?
C3 C2 C1 122.6(4) . . ?
C7 C2 C1 119.7(4) . . ?
O2 N2 O3 121.4(5) . . ?
O2 N2 C13 120.1(5) . . ?
O3 N2 C13 118.5(5) . . ?
O2 N2 K1 75.6(3) . 3 ?
O3 N2 K1 47.5(3) . 3 ?
C13 N2 K1 160.3(4) . 3 ?
C23 O4 Ni1 129.6(3) . 2_655 ?
C23 O4 K1 114.8(3) . 2_655 ?
Ni1 O4 K1 90.16(11) 2_655 2_655 ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
O5 N4 O6 122.1(5) . . ?
O5 N4 C26 119.7(5) . . ?
O6 N4 C26 118.1(6) . . ?
O5 N4 K1 62.8(3) . 8_556 ?
O6 N4 K1 61.9(3) . 8_556 ?
C26 N4 K1 161.1(4) . 8_556 ?
N4 O6 K1 97.5(4) . 8_556 ?
O9 N6 O8 123.5(5) . . ?
O9 N6 C40 119.6(5) . . ?
O8 N6 C40 116.8(6) . . ?
C5 C6 C7 120.7(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
N4 O5 K1 149.5(5) . 4_545 ?
N4 O5 K1 96.8(3) . 8_556 ?
K1 O5 K1 84.28(11) 4_545 8_556 ?
C35 N5 C32 114.3(4) . . ?
C35 N5 Ni1 123.8(3) . . ?
C32 N5 Ni1 121.7(2) . . ?
C6 C5 C4 118.7(4) . . ?
C6 C5 N1 120.4(4) . . ?
C4 C5 N1 120.9(4) . . ?
C37 O7 Ni1 129.9(3) . . ?
C37 O7 K1 113.8(3) . . ?
Ni1 O7 K1 91.81(11) . . ?
C6 C7 C2 120.8(4) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
N1 C8 C9 128.5(4) . . ?
N1 C8 H8 115.8 . . ?
C9 C8 H8 115.8 . . ?
C14 C9 C10 119.4(4) . . ?
C14 C9 C8 116.8(4) . . ?
C10 C9 C8 123.8(4) . . ?
C2 C1 C15 114.9(3) . . ?
C2 C1 H1A 108.6 . . ?
C15 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C15 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
O1 K1 O2 100.71(13) . 7_565 ?
O1 K1 O3 133.72(15) . 3_445 ?
O2 K1 O3 124.97(17) 7_565 3_445 ?
O1 K1 O7 60.61(9) . . ?
O2 K1 O7 135.64(13) 7_565 . ?
O3 K1 O7 79.59(13) 3_445 . ?
O1 K1 O4 59.23(9) . 2_655 ?
O2 K1 O4 149.76(13) 7_565 2_655 ?
O3 K1 O4 80.47(16) 3_445 2_655 ?
O7 K1 O4 57.60(9) . 2_655 ?
O1 K1 O5 139.21(12) . 4 ?
O2 K1 O5 59.32(15) 7_565 4 ?
O3 K1 O5 71.68(18) 3_445 4 ?
O7 K1 O5 106.95(11) . 4 ?
O4 K1 O5 150.61(13) 2_655 4 ?
O1 K1 O6 72.89(11) . 8_455 ?
O2 K1 O6 73.44(16) 7_565 8_455 ?
O3 K1 O6 123.33(17) 3_445 8_455 ?
O7 K1 O6 127.36(12) . 8_455 ?
O4 K1 O6 78.67(13) 2_655 8_455 ?
O5 K1 O6 124.66(15) 4 8_455 ?
O1 K1 O5 112.77(13) . 8_455 ?
O2 K1 O5 72.93(15) 7_565 8_455 ?
O3 K1 O5 89.61(16) 3_445 8_455 ?
O7 K1 O5 150.08(13) . 8_455 ?
O4 K1 O5 93.27(13) 2_655 8_455 ?
O5 K1 O5 95.72(11) 4 8_455 ?
O6 K1 O5 40.47(12) 8_455 8_455 ?
O1 K1 O2 155.01(13) . 3_445 ?
O2 K1 O2 94.46(11) 7_565 3_445 ?
O3 K1 O2 39.87(13) 3_445 3_445 ?
O7 K1 O2 119.25(10) . 3_445 ?
O4 K1 O2 98.44(11) 2_655 3_445 ?
O5 K1 O2 65.77(13) 4 3_445 ?
O6 K1 O2 92.88(12) 8_455 3_445 ?
O5 K1 O2 53.25(13) 8_455 3_445 ?
O1 K1 N2 145.49(12) . 3_445 ?
O2 K1 N2 112.55(14) 7_565 3_445 ?
O3 K1 N2 19.49(13) 3_445 3_445 ?
O7 K1 N2 98.49(11) . 3_445 ?
O4 K1 N2 86.60(11) 2_655 3_445 ?
O5 K1 N2 70.24(13) 4 3_445 ?
O6 K1 N2 107.28(13) 8_455 3_445 ?
O5 K1 N2 70.70(14) 8_455 3_445 ?
O2 K1 N2 20.77(10) 3_445 3_445 ?
O1 K1 N4 92.44(12) . 8_455 ?
O2 K1 N4 75.36(14) 7_565 8_455 ?
O3 K1 N4 104.86(16) 3_445 8_455 ?
O7 K1 N4 139.16(12) . 8_455 ?
O4 K1 N4 82.71(11) 2_655 8_455 ?
O5 K1 N4 113.01(14) 4 8_455 ?
O6 K1 N4 20.65(12) 8_455 8_455 ?
O5 K1 N4 20.34(11) 8_455 8_455 ?
O2 K1 N4 72.24(13) 3_445 8_455 ?
N2 K1 N4 87.44(14) 3_445 8_455 ?
O1 K1 N7 71.4(2) . 4 ?
O2 K1 N7 69.6(3) 7_565 4 ?
O3 K1 N7 114.9(3) 3_445 4 ?
O7 K1 N7 66.3(3) . 4 ?
O4 K1 N7 117.6(3) 2_655 4 ?
O5 K1 N7 68.3(2) 4 4 ?
O6 K1 N7 121.5(3) 8_455 4 ?
O5 K1 N7 142.4(3) 8_455 4 ?
O2 K1 N7 133.1(2) 3_445 4 ?
N2 K1 N7 128.2(3) 3_445 4 ?
N4 K1 N7 137.3(3) 8_455 4 ?
O1 Ni1 O4 84.97(12) . 2_655 ?
O1 Ni1 O7 85.87(12) . . ?
O4 Ni1 O7 85.84(12) 2_655 . ?
O1 Ni1 N5 170.94(12) . . ?
O4 Ni1 N5 87.24(13) 2_655 . ?
O7 Ni1 N5 88.95(13) . . ?
O1 Ni1 N3 86.02(13) . 2_655 ?
O4 Ni1 N3 89.37(12) 2_655 2_655 ?
O7 Ni1 N3 170.91(12) . 2_655 ?
N5 Ni1 N3 98.55(13) . 2_655 ?
O1 Ni1 N1 87.83(12) . . ?
O4 Ni1 N1 171.72(13) 2_655 . ?
O7 Ni1 N1 89.58(13) . . ?
N5 Ni1 N1 99.58(13) . . ?
N3 Ni1 N1 94.21(13) 2_655 . ?
O1 Ni1 K1 47.03(8) . . ?
O4 Ni1 K1 54.89(9) 2_655 . ?
O7 Ni1 K1 53.24(8) . . ?
N5 Ni1 K1 124.15(9) . . ?
N3 Ni1 K1 117.79(9) 2_655 . ?
N1 Ni1 K1 116.94(10) . . ?
C8 N1 C5 114.5(3) . . ?
C8 N1 Ni1 122.8(3) . . ?
C5 N1 Ni1 122.5(3) . . ?
C10 O1 Ni1 129.4(3) . . ?
C10 O1 K1 126.9(3) . . ?
Ni1 O1 K1 98.55(12) . . ?
C15 C20 C19 121.5(4) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
N3 C21 C22 128.4(4) . . ?
N3 C21 H21 115.8 . . ?
C22 C21 H21 115.8 . . ?
C27 C22 C23 119.1(4) . . ?
C27 C22 C21 116.5(4) . . ?
C23 C22 C21 124.2(4) . . ?
O4 C23 C22 124.6(4) . . ?
O4 C23 C24 118.6(4) . . ?
C22 C23 C24 116.7(4) . . ?
C25 C24 C23 121.9(5) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 119.7(5) . . ?
C27 C26 N4 119.6(5) . . ?
C25 C26 N4 120.6(5) . . ?
C26 C27 C22 122.3(5) . . ?
C26 C27 H27 118.8 . . ?
C22 C27 H27 118.8 . . ?
C29 C28 C29 114.5(5) 2_655 . ?
C29 C28 H28 109(3) 2_655 . ?
C29 C28 H28 107(3) . . ?
C34 C29 C30 117.4(4) . . ?
C34 C29 C28 122.4(4) . . ?
C30 C29 C28 120.2(4) . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 120.1(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 N5 119.7(4) . . ?
C31 C32 N5 120.6(4) . . ?
C32 C33 C34 119.4(4) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C29 C34 C33 122.5(4) . . ?
C29 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
N5 C35 C36 127.9(4) . . ?
N5 C35 H35 116.0 . . ?
C36 C35 H35 116.0 . . ?
C41 C36 C37 119.5(4) . . ?
C41 C36 C35 116.0(4) . . ?
C37 C36 C35 124.5(4) . . ?
O7 C37 C36 123.8(4) . . ?
O7 C37 C38 119.4(4) . . ?
C36 C37 C38 116.8(4) . . ?
C39 C38 C37 121.6(5) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C40 120.5(5) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C41 121.1(4) . . ?
C39 C40 N6 121.4(5) . . ?
C41 C40 N6 117.5(5) . . ?
C40 C41 C36 120.5(5) . . ?
C40 C41 H41 119.7 . . ?
C36 C41 H41 119.7 . . ?
O1 C10 C11 120.2(4) . . ?
O1 C10 C9 123.0(4) . . ?
C11 C10 C9 116.8(4) . . ?
C12 C11 C10 122.6(5) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 N2 119.5(5) . . ?
C12 C13 N2 119.3(5) . . ?
C13 C14 C9 120.9(4) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C15 C16 C17 121.8(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C20 C15 C16 117.0(4) . . ?
C20 C15 C1 123.1(4) . . ?
C16 C15 C1 119.9(4) . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C18 C17 118.9(4) . . ?
C19 C18 N3 119.4(4) . . ?
C17 C18 N3 121.7(4) . . ?
N7 C42 C43 164(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 N7 K1 113.1(15) . 4_545 ?

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
C4 C3 C2 C7 2.0(6) . . . . ?
C4 C3 C2 C1 -176.6(4) . . . . ?
K1 O2 N2 O3 -56.4(11) 7_565 . . . ?
K1 O2 N2 O3 13.4(6) 3 . . . ?
K1 O2 N2 C13 123.0(7) 7_565 . . . ?
K1 O2 N2 C13 -167.2(5) 3 . . . ?
K1 O2 N2 K1 -69.8(7) 7_565 . . 3 ?
K1 O3 N2 O2 -17.7(8) 3 . . . ?
K1 O3 N2 C13 162.8(4) 3 . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
O5 N4 O6 K1 -18.7(7) . . . 8_556 ?
C26 N4 O6 K1 158.6(4) . . . 8_556 ?
O6 N4 O5 K1 -71.8(10) . . . 4_545 ?
C26 N4 O5 K1 111.0(7) . . . 4_545 ?
K1 N4 O5 K1 -90.3(6) 8_556 . . 4_545 ?
O6 N4 O5 K1 18.6(7) . . . 8_556 ?
C26 N4 O5 K1 -158.7(5) . . . 8_556 ?
C7 C6 C5 C4 1.7(6) . . . . ?
C7 C6 C5 N1 -178.0(4) . . . . ?
C3 C4 C5 C6 -3.1(6) . . . . ?
C3 C4 C5 N1 176.5(4) . . . . ?
C5 C6 C7 C2 1.7(7) . . . . ?
C3 C2 C7 C6 -3.5(6) . . . . ?
C1 C2 C7 C6 175.2(4) . . . . ?
N1 C8 C9 C14 -169.9(5) . . . . ?
N1 C8 C9 C10 8.8(8) . . . . ?
C3 C2 C1 C15 127.6(4) . . . . ?
C7 C2 C1 C15 -50.9(6) . . . . ?
C9 C8 N1 C5 175.2(4) . . . . ?
C9 C8 N1 Ni1 0.5(7) . . . . ?
C6 C5 N1 C8 -47.3(6) . . . . ?
C4 C5 N1 C8 133.0(4) . . . . ?
C6 C5 N1 Ni1 127.4(4) . . . . ?
C4 C5 N1 Ni1 -52.3(5) . . . . ?
C18 N3 C21 C22 176.2(4) . . . . ?
Ni1 N3 C21 C22 -12.8(7) 2_655 . . . ?
N3 C21 C22 C27 -169.9(5) . . . . ?
N3 C21 C22 C23 6.8(8) . . . . ?
Ni1 O4 C23 C22 -2.5(7) 2_655 . . . ?
K1 O4 C23 C22 110.2(4) 2_655 . . . ?
Ni1 O4 C23 C24 177.3(3) 2_655 . . . ?
K1 O4 C23 C24 -70.0(5) 2_655 . . . ?
C27 C22 C23 O4 178.6(5) . . . . ?
C21 C22 C23 O4 2.1(8) . . . . ?
C27 C22 C23 C24 -1.1(7) . . . . ?
C21 C22 C23 C24 -177.7(5) . . . . ?
O4 C23 C24 C25 -178.2(5) . . . . ?
C22 C23 C24 C25 1.6(8) . . . . ?
C23 C24 C25 C26 0.0(9) . . . . ?
C24 C25 C26 C27 -2.1(9) . . . . ?
C24 C25 C26 N4 -179.8(5) . . . . ?
O5 N4 C26 C27 2.1(9) . . . . ?
O6 N4 C26 C27 -175.3(6) . . . . ?
K1 N4 C26 C27 -90.4(13) 8_556 . . . ?
O5 N4 C26 C25 179.8(6) . . . . ?
O6 N4 C26 C25 2.4(9) . . . . ?
K1 N4 C26 C25 87.3(13) 8_556 . . . ?
C25 C26 C27 C22 2.6(8) . . . . ?
N4 C26 C27 C22 -179.7(5) . . . . ?
C23 C22 C27 C26 -0.9(8) . . . . ?
C21 C22 C27 C26 175.9(5) . . . . ?
C29 C28 C29 C34 128.8(4) 2_655 . . . ?
C29 C28 C29 C30 -52.7(3) 2_655 . . . ?
C34 C29 C30 C31 -0.3(6) . . . . ?
C28 C29 C30 C31 -178.9(4) . . . . ?
C29 C30 C31 C32 -1.1(7) . . . . ?
C30 C31 C32 C33 1.9(6) . . . . ?
C30 C31 C32 N5 -179.4(4) . . . . ?
C35 N5 C32 C33 115.2(4) . . . . ?
Ni1 N5 C32 C33 -61.3(4) . . . . ?
C35 N5 C32 C31 -63.5(5) . . . . ?
Ni1 N5 C32 C31 119.9(4) . . . . ?
C31 C32 C33 C34 -1.3(6) . . . . ?
N5 C32 C33 C34 -180.0(4) . . . . ?
C30 C29 C34 C33 0.9(6) . . . . ?
C28 C29 C34 C33 179.5(4) . . . . ?
C32 C33 C34 C29 -0.2(6) . . . . ?
C32 N5 C35 C36 -179.1(4) . . . . ?
Ni1 N5 C35 C36 -2.7(6) . . . . ?
N5 C35 C36 C41 177.6(4) . . . . ?
N5 C35 C36 C37 -2.8(7) . . . . ?
Ni1 O7 C37 C36 10.8(6) . . . . ?
K1 O7 C37 C36 125.2(4) . . . . ?
Ni1 O7 C37 C38 -168.6(3) . . . . ?
K1 O7 C37 C38 -54.2(4) . . . . ?
C41 C36 C37 O7 178.4(4) . . . . ?
C35 C36 C37 O7 -1.2(7) . . . . ?
C41 C36 C37 C38 -2.2(6) . . . . ?
C35 C36 C37 C38 178.2(4) . . . . ?
O7 C37 C38 C39 179.3(4) . . . . ?
C36 C37 C38 C39 -0.2(7) . . . . ?
C37 C38 C39 C40 2.0(7) . . . . ?
C38 C39 C40 C41 -1.4(7) . . . . ?
C38 C39 C40 N6 178.4(4) . . . . ?
O9 N6 C40 C39 -168.8(5) . . . . ?
O8 N6 C40 C39 10.8(7) . . . . ?
O9 N6 C40 C41 11.0(7) . . . . ?
O8 N6 C40 C41 -169.4(5) . . . . ?
C39 C40 C41 C36 -1.0(7) . . . . ?
N6 C40 C41 C36 179.2(4) . . . . ?
C37 C36 C41 C40 2.8(7) . . . . ?
C35 C36 C41 C40 -177.6(4) . . . . ?
Ni1 O1 C10 C11 155.5(4) . . . . ?
K1 O1 C10 C11 -55.4(6) . . . . ?
Ni1 O1 C10 C9 -23.3(7) . . . . ?
K1 O1 C10 C9 125.8(4) . . . . ?
C14 C9 C10 O1 -178.6(4) . . . . ?
C8 C9 C10 O1 2.7(7) . . . . ?
C14 C9 C10 C11 2.6(7) . . . . ?
C8 C9 C10 C11 -176.1(5) . . . . ?
O1 C10 C11 C12 179.7(5) . . . . ?
C9 C10 C11 C12 -1.5(8) . . . . ?
C10 C11 C12 C13 -0.7(9) . . . . ?
C11 C12 C13 C14 1.6(8) . . . . ?
C11 C12 C13 N2 178.9(5) . . . . ?
O2 N2 C13 C14 -176.2(5) . . . . ?
O3 N2 C13 C14 3.3(9) . . . . ?
K1 N2 C13 C14 43.7(14) 3 . . . ?
O2 N2 C13 C12 6.5(8) . . . . ?
O3 N2 C13 C12 -174.0(6) . . . . ?
K1 N2 C13 C12 -133.7(9) 3 . . . ?
C12 C13 C14 C9 -0.4(8) . . . . ?
N2 C13 C14 C9 -177.7(5) . . . . ?
C10 C9 C14 C13 -1.8(8) . . . . ?
C8 C9 C14 C13 177.0(5) . . . . ?
C19 C20 C15 C16 -3.5(7) . . . . ?
C19 C20 C15 C1 177.3(4) . . . . ?
C17 C16 C15 C20 0.6(7) . . . . ?
C17 C16 C15 C1 179.8(5) . . . . ?
C2 C1 C15 C20 -19.5(6) . . . . ?
C2 C1 C15 C16 161.4(4) . . . . ?
C15 C16 C17 C18 2.3(8) . . . . ?
C15 C20 C19 C18 3.6(8) . . . . ?
C20 C19 C18 C17 -0.6(7) . . . . ?
C20 C19 C18 N3 178.8(4) . . . . ?
C16 C17 C18 C19 -2.3(7) . . . . ?
C16 C17 C18 N3 178.4(4) . . . . ?
C21 N3 C18 C19 -106.4(5) . . . . ?
Ni1 N3 C18 C19 82.5(5) 2_655 . . . ?
C21 N3 C18 C17 73.0(6) . . . . ?
Ni1 N3 C18 C17 -98.1(4) 2_655 . . . ?
C43 C42 N7 K1 176(5) . . . 4_545 ?

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 O9 0.93 2.60 3.339(7) 136.5 2
C11 H11 O6 0.93 2.57 3.416(7) 150.8 8_455

_refine_diff_density_max         0.795
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.079

