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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1998479'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Nanjing University
China
;
_audit_update_record             
;
2020-04-22 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H120 Mg2 N4 O4'
_chemical_formula_sum            'C96 H120 Mg2 N4 O4'
_chemical_formula_weight         1442.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Mg Mg 0.1421 0.1346 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   13.0089(3)
_cell_length_b                   18.5762(4)
_cell_length_c                   19.9212(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.5820(10)
_cell_angle_gamma                90
_cell_volume                     4716.05(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      53.82

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.016
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.376
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6573
_exptl_absorpt_correction_T_max  0.7436
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33139
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.857
_diffrn_reflns_theta_max         53.000
_diffrn_reflns_theta_full        53.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8282
_reflns_number_gt                5792
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (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)+5.0000P] 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         8282
_refine_ls_number_parameters     478
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.209
_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
Mg1 Mg 0.56596(7) 0.26793(4) 0.38214(4) 0.0370(2) Uani 1 1 d . . . . .
N1 N 0.64507(17) 0.23447(11) 0.31116(11) 0.0388(5) Uani 1 1 d . . . . .
N2 N 0.52465(16) 0.16862(11) 0.40699(11) 0.0375(5) Uani 1 1 d . . . . .
O1 O 0.45627(14) 0.34331(9) 0.37205(9) 0.0407(4) Uani 1 1 d . . . . .
O2 O 0.64078(14) 0.33103(9) 0.45551(9) 0.0405(4) Uani 1 1 d . . . . .
C1 C 0.55055(18) 0.49679(12) 0.52233(12) 0.0298(5) Uani 1 1 d . U . . .
C2 C 0.61735(19) 0.43880(13) 0.51602(12) 0.0319(5) Uani 1 1 d . U . . .
C3 C 0.7153(2) 0.43307(13) 0.55941(13) 0.0362(6) Uani 1 1 d . U . . .
H3 H 0.759456 0.393663 0.553876 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7506(2) 0.48366(13) 0.61087(13) 0.0364(6) Uani 1 1 d . U . . .
C5 C 0.6842(2) 0.54077(13) 0.61735(13) 0.0366(6) Uani 1 1 d . U . . .
H5 H 0.706399 0.575783 0.651992 0.044 Uiso 1 1 calc R U . . .
C6 C 0.58538(19) 0.54817(13) 0.57425(12) 0.0324(5) Uani 1 1 d . U . . .
C7 C 0.5832(2) 0.38546(13) 0.46378(12) 0.0342(6) Uani 1 1 d . U . . .
C8 C 0.4821(2) 0.39222(13) 0.41852(12) 0.0334(6) Uani 1 1 d . U . . .
C9 C 0.8600(2) 0.47430(15) 0.65598(14) 0.0466(7) Uani 1 1 d . U . . .
C10 C 0.8707(3) 0.39812(17) 0.68593(18) 0.0719(11) Uani 1 1 d . U . . .
H10A H 0.863343 0.362944 0.648605 0.108 Uiso 1 1 calc R U . . .
H10B H 0.815788 0.389951 0.712325 0.108 Uiso 1 1 calc R U . . .
H10C H 0.939752 0.392713 0.716012 0.108 Uiso 1 1 calc R U . . .
C11 C 0.9431(2) 0.4852(2) 0.61203(19) 0.0771(11) Uani 1 1 d . U . . .
H11A H 0.932275 0.449863 0.574746 0.116 Uiso 1 1 calc R U . . .
H11B H 1.013210 0.478797 0.640536 0.116 Uiso 1 1 calc R U . . .
H11C H 0.936892 0.533912 0.592736 0.116 Uiso 1 1 calc R U . . .
C12 C 0.8802(3) 0.52855(18) 0.71491(17) 0.0675(10) Uani 1 1 d . U . . .
H12A H 0.950083 0.520316 0.743083 0.101 Uiso 1 1 calc R U . . .
H12B H 0.827117 0.522557 0.743118 0.101 Uiso 1 1 calc R U . . .
H12C H 0.876264 0.577525 0.696291 0.101 Uiso 1 1 calc R U . . .
C13 C 0.9612(4) 0.2411(3) 0.3521(3) 0.140(2) Uani 1 1 d . U . . .
H13A H 0.941163 0.204414 0.316521 0.210 Uiso 1 1 calc R U . . .
H13B H 1.002110 0.218699 0.393474 0.210 Uiso 1 1 calc R U . . .
H13C H 1.003663 0.278217 0.335607 0.210 Uiso 1 1 calc R U . . .
C14 C 0.8617(3) 0.2757(2) 0.3688(2) 0.0810(11) Uani 1 1 d . U . . .
H14 H 0.818492 0.236608 0.383756 0.097 Uiso 1 1 calc R U . . .
C15 C 0.8910(3) 0.3284(3) 0.4276(2) 0.1022(15) Uani 1 1 d . U . . .
H15A H 0.934912 0.366732 0.414593 0.153 Uiso 1 1 calc R U . . .
H15B H 0.929960 0.303095 0.468001 0.153 Uiso 1 1 calc R U . . .
H15C H 0.827132 0.349423 0.438396 0.153 Uiso 1 1 calc R U . . .
C16 C 0.7966(3) 0.31096(17) 0.30549(18) 0.0593(8) Uani 1 1 d . U . . .
C17 C 0.8383(3) 0.3675(2) 0.2738(2) 0.0762(11) Uani 1 1 d . U . . .
H17 H 0.907952 0.383024 0.291875 0.091 Uiso 1 1 calc R U . . .
C18 C 0.7821(3) 0.4011(2) 0.2176(2) 0.0787(11) Uani 1 1 d . U . . .
H18 H 0.812501 0.439806 0.197322 0.094 Uiso 1 1 calc R U . . .
C19 C 0.6819(3) 0.3795(2) 0.19013(19) 0.0759(11) Uani 1 1 d . U . . .
H19 H 0.643525 0.403448 0.150859 0.091 Uiso 1 1 calc R U . . .
C20 C 0.6351(3) 0.32258(17) 0.21900(16) 0.0580(8) Uani 1 1 d . U . . .
C21 C 0.6940(2) 0.28898(15) 0.27689(14) 0.0451(7) Uani 1 1 d . U . . .
C22 C 0.5244(3) 0.2991(2) 0.18752(17) 0.0763(11) Uani 1 1 d . U . . .
H22 H 0.509387 0.254162 0.211414 0.092 Uiso 1 1 calc R U . . .
C23 C 0.5111(4) 0.2816(3) 0.1107(2) 0.1140(17) Uani 1 1 d . U . . .
H23A H 0.524314 0.325075 0.085780 0.171 Uiso 1 1 calc R U . . .
H23B H 0.439471 0.264690 0.093014 0.171 Uiso 1 1 calc R U . . .
H23C H 0.561175 0.244050 0.104356 0.171 Uiso 1 1 calc R U . . .
C24 C 0.4444(3) 0.3563(3) 0.1990(2) 0.1035(15) Uani 1 1 d . U . . .
H24A H 0.454906 0.367588 0.247971 0.155 Uiso 1 1 calc R U . . .
H24B H 0.373146 0.337696 0.183023 0.155 Uiso 1 1 calc R U . . .
H24C H 0.453990 0.399950 0.173404 0.155 Uiso 1 1 calc R U . . .
C25 C 0.7145(3) 0.14530(18) 0.24053(18) 0.0670(10) Uani 1 1 d . U . . .
H25A H 0.692679 0.177886 0.201589 0.101 Uiso 1 1 d R U . . .
H25B H 0.697958 0.095580 0.225766 0.101 Uiso 1 1 d R U . . .
H25C H 0.790263 0.149969 0.257725 0.101 Uiso 1 1 d R U . . .
C26 C 0.6568(2) 0.16549(15) 0.29641(14) 0.0428(7) Uani 1 1 d . U . . .
C27 C 0.6161(2) 0.10859(14) 0.32929(14) 0.0428(7) Uani 1 1 d . U . . .
H27 H 0.632448 0.062000 0.314780 0.051 Uiso 1 1 calc R U . . .
C28 C 0.5555(2) 0.10893(13) 0.37986(14) 0.0388(6) Uani 1 1 d . U . . .
C29 C 0.5229(3) 0.03604(15) 0.40278(16) 0.0554(8) Uani 1 1 d . U . . .
H29A H 0.505560 0.039451 0.448331 0.083 Uiso 1 1 d R U . . .
H29B H 0.581006 0.002123 0.404256 0.083 Uiso 1 1 d R U . . .
H29C H 0.461427 0.019028 0.369787 0.083 Uiso 1 1 d R U . . .
C30 C 0.4568(2) 0.16367(14) 0.45559(14) 0.0438(7) Uani 1 1 d . U . . .
C31 C 0.5000(3) 0.17020(15) 0.52583(15) 0.0509(7) Uani 1 1 d . U . . .
C32 C 0.4308(3) 0.16832(18) 0.57141(17) 0.0680(10) Uani 1 1 d . U . . .
H32 H 0.457952 0.171588 0.619285 0.082 Uiso 1 1 calc R U . . .
C33 C 0.3241(3) 0.1618(2) 0.5480(2) 0.0827(12) Uani 1 1 d . U . . .
H33 H 0.278531 0.160742 0.579749 0.099 Uiso 1 1 calc R U . . .
C34 C 0.2835(3) 0.1569(2) 0.4794(2) 0.0770(11) Uani 1 1 d . U . . .
H34 H 0.209704 0.152903 0.464147 0.092 Uiso 1 1 calc R U . . .
C35 C 0.3477(3) 0.15769(18) 0.43149(17) 0.0574(8) Uani 1 1 d . U . . .
C36 C 0.2996(3) 0.1534(2) 0.35574(18) 0.0669(10) Uani 1 1 d . U . . .
H36 H 0.357364 0.143026 0.330760 0.080 Uiso 1 1 calc R U . . .
C37 C 0.2509(3) 0.2256(2) 0.3299(2) 0.0961(14) Uani 1 1 d . U . . .
H37A H 0.218403 0.221577 0.281236 0.144 Uiso 1 1 calc R U . . .
H37B H 0.305600 0.262661 0.335960 0.144 Uiso 1 1 calc R U . . .
H37C H 0.197409 0.238911 0.356020 0.144 Uiso 1 1 calc R U . . .
C38 C 0.2181(3) 0.0931(2) 0.3387(2) 0.0874(12) Uani 1 1 d . U . . .
H38A H 0.250101 0.047149 0.355957 0.131 Uiso 1 1 calc R U . . .
H38B H 0.193802 0.090089 0.288968 0.131 Uiso 1 1 calc R U . . .
H38C H 0.158481 0.103350 0.360429 0.131 Uiso 1 1 calc R U . . .
C39 C 0.6169(3) 0.17749(16) 0.55246(16) 0.0584(9) Uani 1 1 d . U . . .
H39 H 0.649474 0.189868 0.512558 0.070 Uiso 1 1 calc R U . . .
C40 C 0.6655(3) 0.10681(19) 0.5823(2) 0.0879(13) Uani 1 1 d . U . . .
H40A H 0.637181 0.094066 0.622771 0.132 Uiso 1 1 calc R U . . .
H40B H 0.741856 0.112332 0.595516 0.132 Uiso 1 1 calc R U . . .
H40C H 0.648854 0.068644 0.547909 0.132 Uiso 1 1 calc R U . . .
C41 C 0.6445(3) 0.23789(19) 0.60521(18) 0.0837(12) Uani 1 1 d . U . . .
H41A H 0.608911 0.282306 0.586889 0.126 Uiso 1 1 calc R U . . .
H41B H 0.720551 0.245623 0.615044 0.126 Uiso 1 1 calc R U . . .
H41C H 0.621686 0.224418 0.647495 0.126 Uiso 1 1 calc R U . . .
C42 C 0.2244(5) 0.3704(4) 0.5311(3) 0.176(3) Uani 1 1 d . U . . .
H42A H 0.164712 0.402654 0.515428 0.265 Uiso 1 1 calc R U . . .
H42B H 0.199613 0.326119 0.549356 0.265 Uiso 1 1 calc R U . . .
H42C H 0.257749 0.358673 0.492567 0.265 Uiso 1 1 calc R U . . .
C43 C 0.2954(3) 0.4037(2) 0.58128(17) 0.1349(19) Uani 1 1 d G U . . .
C44 C 0.2752(3) 0.4704(2) 0.6074(2) 0.1295(18) Uani 1 1 d G U . . .
H44 H 0.211095 0.494586 0.589741 0.155 Uiso 1 1 calc R U . . .
C45 C 0.3488(4) 0.50184(15) 0.6594(2) 0.1306(18) Uani 1 1 d G U . . .
H45 H 0.334989 0.547457 0.677294 0.157 Uiso 1 1 calc R U . . .
C46 C 0.4426(3) 0.4665(2) 0.68529(17) 0.145(2) Uani 1 1 d G U . . .
H46 H 0.492854 0.487973 0.720837 0.174 Uiso 1 1 calc R U . . .
C47 C 0.4627(3) 0.3998(2) 0.6591(2) 0.1367(18) Uani 1 1 d G U . . .
H47 H 0.526826 0.375620 0.676827 0.164 Uiso 1 1 calc R U . . .
C48 C 0.3891(4) 0.36836(16) 0.6071(2) 0.1108(15) Uani 1 1 d G U . . .
H48 H 0.402933 0.322748 0.589274 0.133 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
Mg1 O2 1.9714(19) . ?
Mg1 O1 1.9803(19) . ?
Mg1 N1 2.007(2) . ?
Mg1 N2 2.011(2) . ?
Mg1 C7 2.705(3) . ?
Mg1 C8 2.713(3) . ?
N1 C26 1.330(3) . ?
N1 C21 1.439(3) . ?
N2 C28 1.330(3) . ?
N2 C30 1.438(3) . ?
O1 C8 1.292(3) . ?
O2 C7 1.289(3) . ?
C1 C2 1.405(3) . ?
C1 C6 1.414(3) . ?
C1 C1 1.437(4) 3_666 ?
C2 C3 1.393(3) . ?
C2 C7 1.441(3) . ?
C3 C4 1.399(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 C9 1.532(3) . ?
C5 C6 1.402(3) . ?
C5 H5 0.9500 . ?
C6 C8 1.438(3) 3_666 ?
C7 C8 1.443(3) . ?
C9 C10 1.531(4) . ?
C9 C11 1.535(4) . ?
C9 C12 1.529(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.541(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.519(5) . ?
C14 C15 1.516(5) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.390(4) . ?
C16 C21 1.403(4) . ?
C17 C18 1.360(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.368(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(4) . ?
C20 C22 1.515(5) . ?
C22 C23 1.540(5) . ?
C22 C24 1.536(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.510(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.402(4) . ?
C27 C28 1.398(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.516(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.407(4) . ?
C30 C31 1.405(4) . ?
C31 C32 1.402(4) . ?
C31 C39 1.512(4) . ?
C32 C33 1.378(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.365(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.515(4) . ?
C36 C37 1.528(5) . ?
C36 C38 1.533(5) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.530(4) . ?
C39 C40 1.526(4) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.365(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?

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 Mg1 O1 83.88(7) . . ?
O2 Mg1 N1 117.37(9) . . ?
O1 Mg1 N1 127.47(9) . . ?
O2 Mg1 N2 118.65(9) . . ?
O1 Mg1 N2 116.80(9) . . ?
N1 Mg1 N2 95.13(9) . . ?
O2 Mg1 C7 26.53(7) . . ?
O1 Mg1 C7 57.41(7) . . ?
N1 Mg1 C7 132.94(9) . . ?
N2 Mg1 C7 125.91(9) . . ?
O2 Mg1 C8 57.40(7) . . ?
O1 Mg1 C8 26.55(7) . . ?
N1 Mg1 C8 137.91(9) . . ?
N2 Mg1 C8 124.97(9) . . ?
C7 Mg1 C8 30.89(7) . . ?
C26 N1 C21 119.5(2) . . ?
C26 N1 Mg1 123.48(19) . . ?
C21 N1 Mg1 117.02(16) . . ?
C28 N2 C30 119.7(2) . . ?
C28 N2 Mg1 123.18(18) . . ?
C30 N2 Mg1 117.06(17) . . ?
C8 O1 Mg1 110.23(15) . . ?
C7 O2 Mg1 110.37(15) . . ?
C2 C1 C6 118.0(2) . . ?
C2 C1 C1 120.9(3) . 3_666 ?
C6 C1 C1 121.1(3) . 3_666 ?
C3 C2 C1 120.6(2) . . ?
C3 C2 C7 120.4(2) . . ?
C1 C2 C7 119.0(2) . . ?
C2 C3 C4 121.9(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 117.5(2) . . ?
C3 C4 C9 118.9(2) . . ?
C5 C4 C9 123.6(2) . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 C8 121.1(2) . 3_666 ?
C1 C6 C8 118.7(2) . 3_666 ?
O2 C7 C2 121.9(2) . . ?
O2 C7 C8 118.0(2) . . ?
C2 C7 C8 120.1(2) . . ?
O2 C7 Mg1 43.10(11) . . ?
C2 C7 Mg1 164.92(18) . . ?
C8 C7 Mg1 74.89(14) . . ?
O1 C8 C6 122.5(2) . 3_666 ?
O1 C8 C7 117.4(2) . . ?
C6 C8 C7 120.2(2) 3_666 . ?
O1 C8 Mg1 43.22(11) . . ?
C6 C8 Mg1 165.48(18) 3_666 . ?
C7 C8 Mg1 74.22(14) . . ?
C10 C9 C11 109.0(3) . . ?
C10 C9 C4 109.5(2) . . ?
C11 C9 C4 109.1(2) . . ?
C10 C9 C12 108.8(3) . . ?
C11 C9 C12 108.6(3) . . ?
C4 C9 C12 111.8(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C13 C14 C16 110.7(4) . . ?
C13 C14 C15 110.2(3) . . ?
C16 C14 C15 112.1(3) . . ?
C13 C14 H14 107.9 . . ?
C16 C14 H14 107.9 . . ?
C15 C14 H14 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 117.5(3) . . ?
C17 C16 C14 119.9(3) . . ?
C21 C16 C14 122.6(3) . . ?
C18 C17 C16 121.7(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 117.7(3) . . ?
C19 C20 C22 120.2(3) . . ?
C21 C20 C22 122.1(3) . . ?
C16 C21 C20 121.6(3) . . ?
C16 C21 N1 119.2(3) . . ?
C20 C21 N1 119.0(3) . . ?
C23 C22 C24 110.5(3) . . ?
C23 C22 C20 112.3(3) . . ?
C24 C22 C20 110.9(3) . . ?
C23 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C20 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 123.5(3) . . ?
N1 C26 C25 119.9(3) . . ?
C27 C26 C25 116.6(2) . . ?
C26 C27 C28 130.8(2) . . ?
C26 C27 H27 114.6 . . ?
C28 C27 H27 114.6 . . ?
N2 C28 C27 123.8(2) . . ?
N2 C28 C29 119.8(3) . . ?
C27 C28 C29 116.4(2) . . ?
C28 C29 H29A 110.6 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.0 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 121.4(3) . . ?
C35 C30 N2 119.2(3) . . ?
C31 C30 N2 119.2(3) . . ?
C32 C31 C30 117.5(3) . . ?
C32 C31 C39 120.4(3) . . ?
C30 C31 C39 122.1(3) . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 121.5(4) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C30 118.0(3) . . ?
C34 C35 C36 119.9(3) . . ?
C30 C35 C36 122.0(3) . . ?
C35 C36 C37 110.5(3) . . ?
C35 C36 C38 112.8(3) . . ?
C37 C36 C38 110.3(3) . . ?
C35 C36 H36 107.7 . . ?
C37 C36 H36 107.7 . . ?
C38 C36 H36 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C39 C41 112.8(3) . . ?
C31 C39 C40 111.7(3) . . ?
C41 C39 C40 109.9(3) . . ?
C31 C39 H39 107.4 . . ?
C41 C39 H39 107.4 . . ?
C40 C39 H39 107.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C42 121.8(5) . . ?
C48 C43 C42 118.2(5) . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?

_refine_diff_density_max         0.553
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.046




####################################################################### 
# 
# 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_1K2
_database_code_depnum_ccdc_archive 'CCDC 1998481'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Nanjing University
China
;
_audit_update_record             
;
2020-04-22 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H136 K2 Mg2 N4 O8'
_chemical_formula_sum            'C98 H136 K2 Mg2 N4 O8'
_chemical_formula_weight         1624.92

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'

_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                   12.3217(14)
_cell_length_b                   14.4239(17)
_cell_length_c                   15.785(2)
_cell_angle_alpha                90.292(4)
_cell_angle_beta                 93.572(5)
_cell_angle_gamma                92.232(4)
_cell_volume                     2797.8(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5300
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.14

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.964
_exptl_crystal_F_000             878
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.142
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8660
_exptl_absorpt_correction_T_max  0.9077
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21163
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.037
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             9776
_reflns_number_gt                6847
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0786P)²+1.0445P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9776
_refine_ls_number_parameters     527
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1756
_refine_ls_wR_factor_gt          0.1586
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.031
_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
Mg1 Mg 0.39349(6) 0.35805(5) 0.21525(5) 0.0263(2) Uani 1 1 d . . . . .
K1 K 0.66962(5) 0.31026(5) 0.33723(5) 0.0521(2) Uani 1 1 d . . . . .
N1 N 0.46161(16) 0.29843(13) 0.11457(12) 0.0259(4) Uani 1 1 d . . . . .
N2 N 0.23853(16) 0.32599(14) 0.16716(13) 0.0290(5) Uani 1 1 d . . . . .
O1 O 0.43079(15) 0.48203(11) 0.25673(10) 0.0321(4) Uani 1 1 d . . . . .
O2 O 0.45363(14) 0.31145(10) 0.32334(10) 0.0299(4) Uani 1 1 d . . . . .
O3 O 0.7735(2) 0.4542(2) 0.41800(19) 0.0821(8) Uani 1 1 d . . . . .
O4 O 0.7854(2) 0.1820(2) 0.4220(2) 0.0905(9) Uani 1 1 d . . . . .
C1 C 0.50444(19) 0.45548(15) 0.51793(15) 0.0238(5) Uani 1 1 d . U . . .
C2 C 0.49038(19) 0.37532(16) 0.46470(15) 0.0263(5) Uani 1 1 d . U . . .
C3 C 0.4975(2) 0.28725(16) 0.50194(15) 0.0295(6) Uani 1 1 d . U . . .
H3 H 0.488063 0.234702 0.467479 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5182(2) 0.27656(16) 0.58890(16) 0.0312(6) Uani 1 1 d . U . . .
C5 C 0.5338(2) 0.35532(16) 0.64025(16) 0.0297(6) Uani 1 1 d . U . . .
H5 H 0.548709 0.348461 0.698310 0.036 Uiso 1 1 calc R U . . .
C6 C 0.52750(19) 0.44452(15) 0.60645(15) 0.0249(5) Uani 1 1 d . U . . .
C7 C 0.46600(19) 0.38710(15) 0.37549(15) 0.0254(5) Uani 1 1 d . U . . .
C8 C 0.45664(19) 0.47411(16) 0.34020(15) 0.0252(5) Uani 1 1 d . U . . .
C9 C 0.5179(3) 0.17999(17) 0.63022(17) 0.0416(7) Uani 1 1 d . U . . .
C10 C 0.5204(4) 0.1022(2) 0.5652(2) 0.0785(13) Uani 1 1 d . U . . .
H10A H 0.529371 0.044273 0.593903 0.118 Uiso 1 1 calc R U . . .
H10B H 0.580091 0.113789 0.529879 0.118 Uiso 1 1 calc R U . . .
H10C H 0.453380 0.099533 0.530688 0.118 Uiso 1 1 calc R U . . .
C11 C 0.6189(4) 0.1715(2) 0.6900(3) 0.0861(13) Uani 1 1 d . U . . .
H11A H 0.618813 0.217329 0.734326 0.129 Uiso 1 1 calc R U . . .
H11B H 0.682877 0.181005 0.658915 0.129 Uiso 1 1 calc R U . . .
H11C H 0.618766 0.110701 0.714580 0.129 Uiso 1 1 calc R U . . .
C12 C 0.4196(4) 0.1694(3) 0.6807(3) 0.1055(18) Uani 1 1 d . U . . .
H12A H 0.355231 0.169198 0.643214 0.158 Uiso 1 1 calc R U . . .
H12B H 0.418728 0.220082 0.720262 0.158 Uiso 1 1 calc R U . . .
H12C H 0.421768 0.111947 0.711190 0.158 Uiso 1 1 calc R U . . .
C13 C 0.5744(2) 0.27953(16) 0.12741(15) 0.0280(5) Uani 1 1 d . U . . .
C14 C 0.6541(2) 0.35145(18) 0.12096(17) 0.0361(6) Uani 1 1 d . U . . .
C15 C 0.7617(2) 0.3329(2) 0.14334(19) 0.0470(7) Uani 1 1 d . U . . .
H15 H 0.814853 0.380137 0.140109 0.056 Uiso 1 1 calc R U . . .
C16 C 0.7919(2) 0.2468(2) 0.1701(2) 0.0498(8) Uani 1 1 d . U . . .
H16 H 0.864518 0.236085 0.184893 0.060 Uiso 1 1 calc R U . . .
C17 C 0.7139(2) 0.1764(2) 0.17484(19) 0.0454(7) Uani 1 1 d . U . . .
H17 H 0.734951 0.118030 0.192502 0.054 Uiso 1 1 calc R U . . .
C18 C 0.6041(2) 0.19031(17) 0.15388(16) 0.0342(6) Uani 1 1 d . U . . .
C19 C 0.6255(2) 0.44722(19) 0.0886(2) 0.0465(7) Uani 1 1 d . U . . .
H19 H 0.546133 0.448337 0.080122 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6734(3) 0.4646(2) 0.0023(2) 0.0668(10) Uani 1 1 d . U . . .
H20A H 0.652903 0.524337 -0.018378 0.100 Uiso 1 1 calc R U . . .
H20B H 0.645985 0.417410 -0.037354 0.100 Uiso 1 1 calc R U . . .
H20C H 0.751323 0.463051 0.008704 0.100 Uiso 1 1 calc R U . . .
C21 C 0.6623(3) 0.5238(2) 0.1505(2) 0.0667(10) Uani 1 1 d . U . . .
H21A H 0.739398 0.521454 0.163043 0.100 Uiso 1 1 calc R U . . .
H21B H 0.625287 0.515929 0.201848 0.100 Uiso 1 1 calc R U . . .
H21C H 0.645684 0.582704 0.125925 0.100 Uiso 1 1 calc R U . . .
C22 C 0.5199(2) 0.11172(17) 0.16277(19) 0.0418(7) Uani 1 1 d . U . . .
H22 H 0.452474 0.129456 0.131963 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4957(3) 0.09813(19) 0.2551(2) 0.0535(9) Uani 1 1 d . U . . .
H23A H 0.560121 0.079422 0.286781 0.080 Uiso 1 1 calc R U . . .
H23B H 0.438980 0.051028 0.258953 0.080 Uiso 1 1 calc R U . . .
H23C H 0.472543 0.155343 0.278100 0.080 Uiso 1 1 calc R U . . .
C24 C 0.5539(3) 0.0209(2) 0.1239(2) 0.0614(9) Uani 1 1 d . U . . .
H24A H 0.570858 0.031118 0.066038 0.092 Uiso 1 1 calc R U . . .
H24B H 0.495369 -0.024829 0.125568 0.092 Uiso 1 1 calc R U . . .
H24C H 0.616903 -0.000691 0.155590 0.092 Uiso 1 1 calc R U . . .
C25 C 0.4658(2) 0.2359(2) -0.03067(17) 0.0416(7) Uani 1 1 d . U . . .
H25A H 0.523235 0.279497 -0.043410 0.062 Uiso 1 1 calc R U . . .
H25B H 0.415866 0.227725 -0.079524 0.062 Uiso 1 1 calc R U . . .
H25C H 0.496130 0.177388 -0.015762 0.062 Uiso 1 1 calc R U . . .
C26 C 0.4062(2) 0.27208(16) 0.04303(15) 0.0290(5) Uani 1 1 d . U . . .
C27 C 0.2933(2) 0.27390(17) 0.03109(16) 0.0320(6) Uani 1 1 d . U . . .
H27 H 0.265351 0.258889 -0.023549 0.038 Uiso 1 1 calc R U . . .
C28 C 0.2153(2) 0.29481(17) 0.08854(17) 0.0326(6) Uani 1 1 d . U . . .
C29 C 0.0972(2) 0.2780(2) 0.0565(2) 0.0507(8) Uani 1 1 d . U . . .
H29A H 0.064438 0.229625 0.088998 0.076 Uiso 1 1 calc R U . . .
H29B H 0.094105 0.259851 -0.002242 0.076 Uiso 1 1 calc R U . . .
H29C H 0.058600 0.333975 0.062429 0.076 Uiso 1 1 calc R U . . .
C30 C 0.1507(2) 0.33765(19) 0.22168(17) 0.0356(6) Uani 1 1 d . U . . .
C31 C 0.0992(2) 0.4222(2) 0.22418(18) 0.0438(7) Uani 1 1 d . U . . .
C32 C 0.0139(2) 0.4300(3) 0.2780(2) 0.0563(8) Uani 1 1 d . U . . .
H32 H -0.022382 0.485288 0.279420 0.068 Uiso 1 1 calc R U . . .
C33 C -0.0174(2) 0.3580(3) 0.3287(2) 0.0590(9) Uani 1 1 d . U . . .
H33 H -0.075326 0.364259 0.363135 0.071 Uiso 1 1 calc R U . . .
C34 C 0.0365(3) 0.2776(3) 0.3286(2) 0.0574(9) Uani 1 1 d . U . . .
H34 H 0.016308 0.229916 0.364489 0.069 Uiso 1 1 calc R U . . .
C35 C 0.1217(2) 0.2650(2) 0.27553(19) 0.0457(7) Uani 1 1 d . U . . .
C36 C 0.1339(3) 0.5052(2) 0.1722(2) 0.0579(9) Uani 1 1 d . U . . .
H36 H 0.189085 0.485008 0.134806 0.069 Uiso 1 1 calc R U . . .
C37 C 0.0385(4) 0.5408(3) 0.1161(3) 0.0844(13) Uani 1 1 d . U . . .
H37A H -0.015289 0.564012 0.151298 0.127 Uiso 1 1 calc R U . . .
H37B H 0.006717 0.490987 0.081130 0.127 Uiso 1 1 calc R U . . .
H37C H 0.064410 0.589774 0.080671 0.127 Uiso 1 1 calc R U . . .
C38 C 0.1851(3) 0.5823(3) 0.2285(3) 0.0787(12) Uani 1 1 d . U . . .
H38A H 0.134113 0.600653 0.268465 0.118 Uiso 1 1 calc R U . . .
H38B H 0.204267 0.634485 0.194232 0.118 Uiso 1 1 calc R U . . .
H38C H 0.249238 0.560762 0.258621 0.118 Uiso 1 1 calc R U . . .
C39 C 0.1800(3) 0.1746(2) 0.2800(2) 0.0609(9) Uani 1 1 d . U . . .
H39 H 0.236082 0.177650 0.238565 0.073 Uiso 1 1 calc R U . . .
C40 C 0.2369(3) 0.1604(3) 0.3671(3) 0.0777(12) Uani 1 1 d . U . . .
H40A H 0.291536 0.208893 0.378269 0.117 Uiso 1 1 calc R U . . .
H40B H 0.270461 0.101391 0.368299 0.117 Uiso 1 1 calc R U . . .
H40C H 0.184553 0.161842 0.409586 0.117 Uiso 1 1 calc R U . . .
C41 C 0.1021(4) 0.0915(3) 0.2555(3) 0.0974(15) Uani 1 1 d . U . . .
H41A H 0.047813 0.085282 0.296429 0.146 Uiso 1 1 calc R U . . .
H41B H 0.142383 0.035912 0.254558 0.146 Uiso 1 1 calc R U . . .
H41C H 0.067399 0.101465 0.200353 0.146 Uiso 1 1 calc R U . . .
C42 C 0.7971(3) 0.4543(3) 0.5084(3) 0.0825(12) Uani 1 1 d . U . . .
H42A H 0.869891 0.433063 0.521946 0.099 Uiso 1 1 calc R U . . .
H42B H 0.745489 0.413625 0.535666 0.099 Uiso 1 1 calc R U . . .
C43 C 0.7884(3) 0.5511(3) 0.5374(3) 0.0778(11) Uani 1 1 d . U . . .
H43A H 0.838766 0.565276 0.585839 0.093 Uiso 1 1 calc R U . . .
H43B H 0.715003 0.562735 0.552601 0.093 Uiso 1 1 calc R U . . .
C44 C 0.8174(4) 0.6060(3) 0.4618(3) 0.0970(14) Uani 1 1 d . U . . .
H44A H 0.784506 0.666044 0.461554 0.116 Uiso 1 1 calc R U . . .
H44B H 0.895638 0.615144 0.460162 0.116 Uiso 1 1 calc R U . . .
C45 C 0.7715(3) 0.5469(3) 0.3886(3) 0.0851(13) Uani 1 1 d . U . . .
H45A H 0.697607 0.563374 0.372109 0.102 Uiso 1 1 calc R U . . .
H45B H 0.815481 0.554650 0.340048 0.102 Uiso 1 1 calc R U . . .
C46 C 0.8379(5) 0.1950(4) 0.5038(3) 0.1076(16) Uani 1 1 d . U . . .
H46A H 0.790210 0.224408 0.541559 0.129 Uiso 1 1 calc R U . . .
H46B H 0.903727 0.233739 0.500856 0.129 Uiso 1 1 calc R U . . .
C47 C 0.8647(6) 0.0995(4) 0.5349(4) 0.142(2) Uani 1 1 d . U . . .
H47A H 0.938184 0.099781 0.560957 0.171 Uiso 1 1 calc R U . . .
H47B H 0.814545 0.078811 0.576508 0.171 Uiso 1 1 calc R U . . .
C48 C 0.8552(6) 0.0418(4) 0.4640(4) 0.143(2) Uani 1 1 d . U . . .
H48A H 0.817681 -0.016167 0.477437 0.171 Uiso 1 1 calc R U . . .
H48B H 0.926871 0.027936 0.446328 0.171 Uiso 1 1 calc R U . . .
C49 C 0.7944(4) 0.0885(4) 0.3964(3) 0.1068(16) Uani 1 1 d . U . . .
H49A H 0.831988 0.085746 0.344339 0.128 Uiso 1 1 calc R U . . .
H49B H 0.722701 0.058935 0.386449 0.128 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
Mg1 O1 1.9300(18) . ?
Mg1 O2 1.9506(18) . ?
Mg1 N1 2.044(2) . ?
Mg1 N2 2.045(2) . ?
Mg1 C8 2.640(2) . ?
Mg1 C7 2.655(2) . ?
Mg1 K1 3.8908(11) . ?
K1 O2 2.6575(19) . ?
K1 O3 2.672(3) . ?
K1 O4 2.692(3) . ?
K1 C7 2.879(2) . ?
K1 C2 3.241(2) . ?
K1 C16 3.263(3) . ?
K1 C17 3.286(3) . ?
K1 C15 3.343(3) . ?
K1 C18 3.401(3) . ?
K1 C14 3.463(3) . ?
K1 C13 3.464(3) . ?
K1 C3 3.466(2) . ?
N1 C26 1.329(3) . ?
N1 C13 1.429(3) . ?
N2 C28 1.328(3) . ?
N2 C30 1.439(3) . ?
O1 C8 1.343(3) . ?
O2 C7 1.362(3) . ?
O3 C45 1.418(5) . ?
O3 C42 1.439(5) . ?
O4 C46 1.416(6) . ?
O4 C49 1.416(5) . ?
C1 C1 1.411(4) 2_666 ?
C1 C6 1.419(3) . ?
C1 C2 1.425(3) . ?
C2 C3 1.406(3) . ?
C2 C7 1.434(3) . ?
C3 C4 1.391(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(3) . ?
C4 C9 1.541(3) . ?
C5 C6 1.398(3) . ?
C5 H5 0.9300 . ?
C6 C8 1.441(3) 2_666 ?
C7 C8 1.382(3) . ?
C9 C12 1.494(5) . ?
C9 C10 1.519(4) . ?
C9 C11 1.524(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.410(3) . ?
C13 C14 1.408(3) . ?
C14 C15 1.388(4) . ?
C14 C19 1.522(4) . ?
C15 C16 1.371(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(4) . ?
C17 H17 0.9300 . ?
C18 C22 1.520(4) . ?
C19 C21 1.508(4) . ?
C19 C20 1.536(4) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.519(4) . ?
C22 C24 1.528(4) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.515(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.393(4) . ?
C27 C28 1.402(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.520(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.402(4) . ?
C30 C31 1.397(4) . ?
C31 C32 1.399(4) . ?
C31 C36 1.517(4) . ?
C32 C33 1.373(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.359(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.400(4) . ?
C34 H34 0.9300 . ?
C35 C39 1.513(4) . ?
C36 C38 1.514(5) . ?
C36 C37 1.534(5) . ?
C36 H36 0.9800 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.522(5) . ?
C39 C41 1.539(5) . ?
C39 H39 0.9800 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.477(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.491(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.501(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.507(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.388(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.450(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?

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 Mg1 O2 88.12(7) . . ?
O1 Mg1 N1 124.02(8) . . ?
O2 Mg1 N1 111.77(8) . . ?
O1 Mg1 N2 119.64(9) . . ?
O2 Mg1 N2 123.41(8) . . ?
N1 Mg1 N2 92.79(8) . . ?
O1 Mg1 C8 29.23(7) . . ?
O2 Mg1 C8 59.59(7) . . ?
N1 Mg1 C8 137.10(8) . . ?
N2 Mg1 C8 128.15(8) . . ?
O1 Mg1 C7 59.34(7) . . ?
O2 Mg1 C7 29.66(7) . . ?
N1 Mg1 C7 132.17(8) . . ?
N2 Mg1 C7 129.06(8) . . ?
C8 Mg1 C7 30.24(7) . . ?
O1 Mg1 K1 81.13(6) . . ?
O2 Mg1 K1 38.49(5) . . ?
N1 Mg1 K1 84.49(6) . . ?
N2 Mg1 K1 155.44(7) . . ?
C8 Mg1 K1 63.59(5) . . ?
C7 Mg1 K1 47.72(5) . . ?
O2 K1 O3 116.83(7) . . ?
O2 K1 O4 124.75(8) . . ?
O3 K1 O4 94.42(11) . . ?
O2 K1 C7 28.11(6) . . ?
O3 K1 C7 88.91(7) . . ?
O4 K1 C7 129.34(8) . . ?
O2 K1 C2 47.16(6) . . ?
O3 K1 C2 77.95(7) . . ?
O4 K1 C2 105.89(8) . . ?
C7 K1 C2 26.25(6) . . ?
O2 K1 C16 117.17(7) . . ?
O3 K1 C16 112.16(8) . . ?
O4 K1 C16 86.34(9) . . ?
C7 K1 C16 138.12(8) . . ?
C2 K1 C16 163.88(7) . . ?
O2 K1 C17 100.18(7) . . ?
O3 K1 C17 136.09(8) . . ?
O4 K1 C17 81.96(9) . . ?
C7 K1 C17 126.82(7) . . ?
C2 K1 C17 145.23(7) . . ?
C16 K1 C17 24.26(7) . . ?
O2 K1 C15 108.39(7) . . ?
O3 K1 C15 100.94(9) . . ?
O4 K1 C15 108.61(9) . . ?
C7 K1 C15 120.31(7) . . ?
C2 K1 C15 145.46(7) . . ?
C16 K1 C15 23.91(7) . . ?
C17 K1 C15 41.95(7) . . ?
O2 K1 C18 76.69(6) . . ?
O3 K1 C18 149.46(8) . . ?
O4 K1 C18 99.29(9) . . ?
C7 K1 C18 102.84(7) . . ?
C2 K1 C18 123.28(6) . . ?
C16 K1 C18 42.53(7) . . ?
C17 K1 C18 23.99(7) . . ?
C15 K1 C18 48.79(7) . . ?
O2 K1 C14 85.25(6) . . ?
O3 K1 C14 109.30(9) . . ?
O4 K1 C14 127.75(8) . . ?
C7 K1 C14 97.88(7) . . ?
C2 K1 C14 123.94(7) . . ?
C16 K1 C14 41.86(7) . . ?
C17 K1 C14 48.56(7) . . ?
C15 K1 C14 23.44(7) . . ?
C18 K1 C14 41.77(6) . . ?
O2 K1 C13 69.47(5) . . ?
O3 K1 C13 131.49(9) . . ?
O4 K1 C13 122.30(9) . . ?
C7 K1 C13 89.98(6) . . ?
C2 K1 C13 115.16(6) . . ?
C16 K1 C13 48.71(7) . . ?
C17 K1 C13 41.60(7) . . ?
C15 K1 C13 41.27(6) . . ?
C18 K1 C13 23.67(6) . . ?
C14 K1 C13 23.46(6) . . ?
O2 K1 C3 53.81(6) . . ?
O3 K1 C3 89.78(7) . . ?
O4 K1 C3 84.43(8) . . ?
C7 K1 C3 44.99(6) . . ?
C2 K1 C3 23.90(6) . . ?
C16 K1 C3 156.79(7) . . ?
C17 K1 C3 132.81(7) . . ?
C15 K1 C3 162.17(7) . . ?
C18 K1 C3 118.51(6) . . ?
C14 K1 C3 138.98(6) . . ?
C13 K1 C3 121.52(6) . . ?
C26 N1 C13 120.2(2) . . ?
C26 N1 Mg1 124.07(17) . . ?
C13 N1 Mg1 115.56(15) . . ?
C28 N2 C30 118.6(2) . . ?
C28 N2 Mg1 123.32(16) . . ?
C30 N2 Mg1 118.04(16) . . ?
C8 O1 Mg1 106.18(14) . . ?
C7 O2 Mg1 105.19(14) . . ?
C7 O2 K1 85.01(13) . . ?
Mg1 O2 K1 114.33(7) . . ?
C45 O3 C42 109.6(3) . . ?
C45 O3 K1 124.1(2) . . ?
C42 O3 K1 121.7(3) . . ?
C46 O4 C49 109.0(3) . . ?
C46 O4 K1 124.9(3) . . ?
C49 O4 K1 125.7(3) . . ?
C1 C1 C6 120.9(3) 2_666 . ?
C1 C1 C2 119.7(3) 2_666 . ?
C6 C1 C2 119.4(2) . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 C7 122.3(2) . . ?
C1 C2 C7 118.9(2) . . ?
C3 C2 K1 87.04(14) . . ?
C1 C2 K1 123.74(15) . . ?
C7 C2 K1 62.63(12) . . ?
C4 C3 C2 121.8(2) . . ?
C4 C3 K1 131.81(18) . . ?
C2 C3 K1 69.05(13) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
K1 C3 H3 71.5 . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 C9 121.6(2) . . ?
C5 C4 C9 119.3(2) . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C8 121.3(2) . 2_666 ?
C1 C6 C8 119.1(2) . 2_666 ?
O2 C7 C8 118.6(2) . . ?
O2 C7 C2 119.9(2) . . ?
C8 C7 C2 121.6(2) . . ?
O2 C7 Mg1 45.15(10) . . ?
C8 C7 Mg1 74.29(14) . . ?
C2 C7 Mg1 162.63(16) . . ?
O2 C7 K1 66.88(11) . . ?
C8 C7 K1 110.42(15) . . ?
C2 C7 K1 91.11(14) . . ?
Mg1 C7 K1 89.25(7) . . ?
O1 C8 C7 119.7(2) . . ?
O1 C8 C6 120.6(2) . 2_666 ?
C7 C8 C6 119.7(2) . 2_666 ?
O1 C8 Mg1 44.59(10) . . ?
C7 C8 Mg1 75.47(14) . . ?
C6 C8 Mg1 163.37(17) 2_666 . ?
C12 C9 C10 111.0(3) . . ?
C12 C9 C11 108.5(3) . . ?
C10 C9 C11 106.4(3) . . ?
C12 C9 C4 108.4(3) . . ?
C10 C9 C4 112.3(2) . . ?
C11 C9 C4 110.1(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 120.6(2) . . ?
C18 C13 N1 119.0(2) . . ?
C14 C13 N1 120.1(2) . . ?
C18 C13 K1 75.66(15) . . ?
C14 C13 K1 78.21(15) . . ?
N1 C13 K1 112.21(13) . . ?
C15 C14 C13 118.4(2) . . ?
C15 C14 C19 119.7(2) . . ?
C13 C14 C19 121.9(2) . . ?
C15 C14 K1 73.43(17) . . ?
C13 C14 K1 78.33(14) . . ?
C19 C14 K1 119.49(17) . . ?
C16 C15 C14 121.8(3) . . ?
C16 C15 K1 74.76(17) . . ?
C14 C15 K1 83.13(16) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
K1 C15 H15 113.1 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 K1 81.33(18) . . ?
C17 C16 K1 78.83(17) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
K1 C16 H16 110.0 . . ?
C16 C17 C18 121.8(3) . . ?
C16 C17 K1 76.91(18) . . ?
C18 C17 K1 82.63(16) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
K1 C17 H17 111.4 . . ?
C17 C18 C13 117.9(2) . . ?
C17 C18 C22 120.2(2) . . ?
C13 C18 C22 121.8(2) . . ?
C17 C18 K1 73.38(16) . . ?
C13 C18 K1 80.67(14) . . ?
C22 C18 K1 113.87(16) . . ?
C21 C19 C14 112.8(3) . . ?
C21 C19 C20 110.4(3) . . ?
C14 C19 C20 110.2(3) . . ?
C21 C19 H19 107.8 . . ?
C14 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C18 110.8(2) . . ?
C23 C22 C24 110.6(2) . . ?
C18 C22 C24 112.4(2) . . ?
C23 C22 H22 107.6 . . ?
C18 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 123.7(2) . . ?
N1 C26 C25 119.9(2) . . ?
C27 C26 C25 116.4(2) . . ?
C26 C27 C28 130.1(2) . . ?
C26 C27 H27 114.9 . . ?
C28 C27 H27 114.9 . . ?
N2 C28 C27 124.4(2) . . ?
N2 C28 C29 119.7(2) . . ?
C27 C28 C29 115.8(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 120.6(2) . . ?
C35 C30 N2 119.1(2) . . ?
C31 C30 N2 120.2(2) . . ?
C30 C31 C32 118.1(3) . . ?
C30 C31 C36 122.4(2) . . ?
C32 C31 C36 119.4(3) . . ?
C33 C32 C31 121.5(3) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 121.5(3) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C30 C35 C34 118.4(3) . . ?
C30 C35 C39 122.9(2) . . ?
C34 C35 C39 118.8(3) . . ?
C38 C36 C31 111.3(3) . . ?
C38 C36 C37 110.6(3) . . ?
C31 C36 C37 111.6(3) . . ?
C38 C36 H36 107.7 . . ?
C31 C36 H36 107.7 . . ?
C37 C36 H36 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 C40 111.8(3) . . ?
C35 C39 C41 111.4(3) . . ?
C40 C39 C41 110.6(3) . . ?
C35 C39 H39 107.6 . . ?
C40 C39 H39 107.6 . . ?
C41 C39 H39 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C42 C43 106.3(4) . . ?
O3 C42 H42A 110.5 . . ?
C43 C42 H42A 110.5 . . ?
O3 C42 H42B 110.5 . . ?
C43 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?
C42 C43 C44 102.9(3) . . ?
C42 C43 H43A 111.2 . . ?
C44 C43 H43A 111.2 . . ?
C42 C43 H43B 111.2 . . ?
C44 C43 H43B 111.2 . . ?
H43A C43 H43B 109.1 . . ?
C45 C44 C43 103.3(4) . . ?
C45 C44 H44A 111.1 . . ?
C43 C44 H44A 111.1 . . ?
C45 C44 H44B 111.1 . . ?
C43 C44 H44B 111.1 . . ?
H44A C44 H44B 109.1 . . ?
O3 C45 C44 105.6(4) . . ?
O3 C45 H45A 110.6 . . ?
C44 C45 H45A 110.6 . . ?
O3 C45 H45B 110.6 . . ?
C44 C45 H45B 110.6 . . ?
H45A C45 H45B 108.7 . . ?
O4 C46 C47 105.9(5) . . ?
O4 C46 H46A 110.6 . . ?
C47 C46 H46A 110.6 . . ?
O4 C46 H46B 110.6 . . ?
C47 C46 H46B 110.6 . . ?
H46A C46 H46B 108.7 . . ?
C48 C47 C46 106.2(5) . . ?
C48 C47 H47A 110.5 . . ?
C46 C47 H47A 110.5 . . ?
C48 C47 H47B 110.5 . . ?
C46 C47 H47B 110.5 . . ?
H47A C47 H47B 108.7 . . ?
C47 C48 C49 108.5(5) . . ?
C47 C48 H48A 110.0 . . ?
C49 C48 H48A 110.0 . . ?
C47 C48 H48B 110.0 . . ?
C49 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
O4 C49 C48 107.6(5) . . ?
O4 C49 H49A 110.2 . . ?
C48 C49 H49A 110.2 . . ?
O4 C49 H49B 110.2 . . ?
C48 C49 H49B 110.2 . . ?
H49A C49 H49B 108.5 . . ?

_refine_diff_density_max         0.453
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.047




####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1998480'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Nanjing University
China
;
_audit_update_record             
;
2020-04-22 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H104 Fe2 N4 O4'
_chemical_formula_sum            'C82 H104 Fe2 N4 O4'
_chemical_formula_weight         1321.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   12.9263(5)
_cell_length_b                   18.6784(6)
_cell_length_c                   19.8163(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.993(2)
_cell_angle_gamma                90
_cell_volume                     4696.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9498
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      52.60

_exptl_crystal_description       Prism
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.934
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.910
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0989
_exptl_absorpt_correction_T_max  0.1614
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33952
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.853
_diffrn_reflns_theta_max         53.000
_diffrn_reflns_theta_full        53.000
_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             8279
_reflns_number_gt                5827
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0947P)²+1.2521P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8279
_refine_ls_number_parameters     428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1686
_refine_ls_wR_factor_gt          0.1544
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.022
_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
Fe1 Fe 0.56451(3) 0.73515(2) 0.38191(2) 0.03585(15) Uani 1 1 d . . . . .
N1 N 0.64440(19) 0.76689(12) 0.31250(12) 0.0371(6) Uani 1 1 d . . . . .
N2 N 0.52581(19) 0.83227(13) 0.40660(12) 0.0371(6) Uani 1 1 d . . . . .
O1 O 0.63762(15) 0.67032(10) 0.45639(10) 0.0386(5) Uani 1 1 d . . . . .
O2 O 0.45659(15) 0.65795(10) 0.37433(9) 0.0380(5) Uani 1 1 d . . . . .
C1 C 0.4489(2) 0.49662(14) 0.47761(12) 0.0292(6) Uani 1 1 d . . . . .
C2 C 0.4137(2) 0.54843(14) 0.42682(13) 0.0306(6) Uani 1 1 d . . . . .
C3 C 0.3148(2) 0.54104(15) 0.38362(13) 0.0344(6) Uani 1 1 d . . . . .
H3 H 0.292349 0.576243 0.349355 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2487(2) 0.48349(15) 0.38963(14) 0.0357(6) Uani 1 1 d . . . . .
C5 C 0.2847(2) 0.43268(15) 0.44006(13) 0.0356(6) Uani 1 1 d . . . . .
H5 H 0.240891 0.392966 0.445195 0.043 Uiso 1 1 calc R U . . .
C6 C 0.3831(2) 0.43830(14) 0.48329(13) 0.0306(6) Uani 1 1 d . . . . .
C7 C 0.4816(2) 0.60846(14) 0.42030(13) 0.0313(6) Uani 1 1 d . . . . .
C8 C 0.5813(2) 0.61512(14) 0.46486(13) 0.0323(6) Uani 1 1 d . . . . .
C9 C 0.1389(2) 0.47417(17) 0.34473(16) 0.0456(8) Uani 1 1 d . . . . .
C10 C 0.1188(3) 0.5282(2) 0.28527(19) 0.0667(11) Uani 1 1 d . . . . .
H10A H 0.049150 0.519460 0.256919 0.100 Uiso 1 1 calc R U . . .
H10B H 0.172920 0.522582 0.257083 0.100 Uiso 1 1 calc R U . . .
H10C H 0.121641 0.576897 0.303833 0.100 Uiso 1 1 calc R U . . .
C11 C 0.1286(3) 0.3984(2) 0.3147(2) 0.0720(12) Uani 1 1 d . . . . .
H11A H 0.137021 0.363404 0.352162 0.108 Uiso 1 1 calc R U . . .
H11B H 0.183252 0.390682 0.287312 0.108 Uiso 1 1 calc R U . . .
H11C H 0.058944 0.392699 0.285355 0.108 Uiso 1 1 calc R U . . .
C12 C 0.0558(3) 0.4841(3) 0.3888(2) 0.0800(13) Uani 1 1 d . . . . .
H12A H 0.066216 0.448230 0.425574 0.120 Uiso 1 1 calc R U . . .
H12B H -0.014391 0.478192 0.360229 0.120 Uiso 1 1 calc R U . . .
H12C H 0.062118 0.532137 0.408941 0.120 Uiso 1 1 calc R U . . .
C13 C 0.6925(3) 0.71077(17) 0.27938(16) 0.0444(8) Uani 1 1 d . . . . .
C14 C 0.6338(3) 0.67727(19) 0.22153(17) 0.0556(9) Uani 1 1 d . . . . .
C15 C 0.6811(4) 0.6206(2) 0.1930(2) 0.0732(12) Uani 1 1 d . . . . .
H15 H 0.643351 0.597008 0.153370 0.088 Uiso 1 1 calc R U . . .
C16 C 0.7810(4) 0.5982(2) 0.2211(2) 0.0795(14) Uani 1 1 d . . . . .
H16 H 0.810936 0.558775 0.201447 0.095 Uiso 1 1 calc R U . . .
C17 C 0.8382(4) 0.6322(2) 0.2774(2) 0.0741(12) Uani 1 1 d . . . . .
H17 H 0.908221 0.617059 0.295374 0.089 Uiso 1 1 calc R U . . .
C18 C 0.7950(3) 0.68865(19) 0.3084(2) 0.0572(9) Uani 1 1 d . . . . .
C19 C 0.5223(4) 0.7001(2) 0.19028(18) 0.0732(12) Uani 1 1 d . . . . .
H19 H 0.506343 0.744402 0.214757 0.088 Uiso 1 1 calc R U . . .
C20 C 0.5094(5) 0.7184(3) 0.1138(2) 0.1096(19) Uani 1 1 d . . . . .
H20A H 0.529027 0.676784 0.088828 0.164 Uiso 1 1 calc R U . . .
H20B H 0.555056 0.758896 0.108000 0.164 Uiso 1 1 calc R U . . .
H20C H 0.435812 0.731112 0.095587 0.164 Uiso 1 1 calc R U . . .
C21 C 0.4441(4) 0.6435(3) 0.2015(2) 0.0977(16) Uani 1 1 d . . . . .
H21A H 0.452214 0.601319 0.173526 0.147 Uiso 1 1 calc R U . . .
H21B H 0.372382 0.662365 0.188048 0.147 Uiso 1 1 calc R U . . .
H21C H 0.456885 0.629979 0.250155 0.147 Uiso 1 1 calc R U . . .
C22 C 0.8593(3) 0.7240(2) 0.3719(3) 0.0805(13) Uani 1 1 d . . . . .
H22 H 0.814747 0.762307 0.386996 0.097 Uiso 1 1 calc R U . . .
C23 C 0.8891(4) 0.6713(3) 0.4315(3) 0.0971(16) Uani 1 1 d . . . . .
H23A H 0.825139 0.648959 0.441563 0.146 Uiso 1 1 calc R U . . .
H23B H 0.925644 0.696961 0.472311 0.146 Uiso 1 1 calc R U . . .
H23C H 0.935613 0.634248 0.418897 0.146 Uiso 1 1 calc R U . . .
C24 C 0.9589(5) 0.7606(4) 0.3539(4) 0.142(3) Uani 1 1 d . . . . .
H24A H 1.004317 0.724218 0.338997 0.214 Uiso 1 1 calc R U . . .
H24B H 0.997651 0.785268 0.394668 0.214 Uiso 1 1 calc R U . . .
H24C H 0.937403 0.795350 0.316865 0.214 Uiso 1 1 calc R U . . .
C25 C 0.7166(3) 0.8531(2) 0.2392(2) 0.0679(11) Uani 1 1 d . . . . .
H25A H 0.787982 0.833218 0.250432 0.102 Uiso 1 1 calc R U . . .
H25B H 0.720544 0.905176 0.234515 0.102 Uiso 1 1 calc R U . . .
H25C H 0.679381 0.832417 0.195870 0.102 Uiso 1 1 calc R U . . .
C26 C 0.6576(2) 0.83512(17) 0.29619(16) 0.0429(7) Uani 1 1 d . . . . .
C27 C 0.6169(2) 0.89238(16) 0.32867(15) 0.0421(7) Uani 1 1 d . . . . .
H27 H 0.632909 0.938530 0.313304 0.051 Uiso 1 1 calc R U . . .
C28 C 0.5569(2) 0.89220(15) 0.37986(14) 0.0390(7) Uani 1 1 d . . . . .
C29 C 0.5234(3) 0.96364(17) 0.40308(18) 0.0554(9) Uani 1 1 d . . . . .
H29A H 0.450865 0.973719 0.379967 0.083 Uiso 1 1 calc R U . . .
H29B H 0.570309 1.000992 0.391476 0.083 Uiso 1 1 calc R U . . .
H29C H 0.527171 0.962840 0.452936 0.083 Uiso 1 1 calc R U . . .
C30 C 0.4574(3) 0.83550(16) 0.45589(15) 0.0429(7) Uani 1 1 d . . . . .
C31 C 0.5009(3) 0.82943(17) 0.52589(16) 0.0502(8) Uani 1 1 d . . . . .
C32 C 0.4307(4) 0.8309(2) 0.57262(19) 0.0682(11) Uani 1 1 d . . . . .
H32 H 0.457692 0.827432 0.620571 0.082 Uiso 1 1 calc R U . . .
C33 C 0.3245(4) 0.8374(3) 0.5495(2) 0.0829(13) Uani 1 1 d . . . . .
H33 H 0.278752 0.838924 0.581724 0.100 Uiso 1 1 calc R U . . .
C34 C 0.2833(3) 0.8416(3) 0.4810(2) 0.0783(12) Uani 1 1 d . . . . .
H34 H 0.209176 0.845092 0.466021 0.094 Uiso 1 1 calc R U . . .
C35 C 0.3487(3) 0.8408(2) 0.43250(18) 0.0568(9) Uani 1 1 d . . . . .
C36 C 0.6179(3) 0.82267(18) 0.55209(17) 0.0562(9) Uani 1 1 d . . . . .
H36 H 0.650877 0.810858 0.511745 0.067 Uiso 1 1 calc R U . . .
C37 C 0.6660(4) 0.8936(2) 0.5820(2) 0.0852(14) Uani 1 1 d . . . . .
H37A H 0.642363 0.932461 0.549482 0.128 Uiso 1 1 calc R U . . .
H37B H 0.742996 0.890295 0.590104 0.128 Uiso 1 1 calc R U . . .
H37C H 0.643225 0.903343 0.625539 0.128 Uiso 1 1 calc R U . . .
C38 C 0.6465(4) 0.7624(2) 0.6045(2) 0.0784(13) Uani 1 1 d . . . . .
H38A H 0.620384 0.774235 0.646472 0.118 Uiso 1 1 calc R U . . .
H38B H 0.723237 0.756823 0.615505 0.118 Uiso 1 1 calc R U . . .
H38C H 0.614175 0.717627 0.585209 0.118 Uiso 1 1 calc R U . . .
C39 C 0.2995(3) 0.8448(2) 0.3563(2) 0.0686(11) Uani 1 1 d . . . . .
H39 H 0.357240 0.855122 0.330588 0.082 Uiso 1 1 calc R U . . .
C40 C 0.2182(4) 0.9043(3) 0.3399(3) 0.0902(14) Uani 1 1 d . . . . .
H40A H 0.197320 0.909484 0.289970 0.135 Uiso 1 1 calc R U . . .
H40B H 0.248725 0.949429 0.359774 0.135 Uiso 1 1 calc R U . . .
H40C H 0.156200 0.892438 0.359490 0.135 Uiso 1 1 calc R U . . .
C41 C 0.2501(4) 0.7734(3) 0.3306(3) 0.0980(17) Uani 1 1 d . . . . .
H41A H 0.196989 0.760052 0.357632 0.147 Uiso 1 1 calc R U . . .
H41B H 0.304958 0.736524 0.335702 0.147 Uiso 1 1 calc R U . . .
H41C H 0.216725 0.777780 0.282093 0.147 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
Fe1 N1 1.963(2) . ?
Fe1 N2 1.968(2) . ?
Fe1 O2 1.992(2) . ?
Fe1 O1 2.0014(19) . ?
N1 C26 1.334(4) . ?
N1 C13 1.439(4) . ?
N2 C28 1.333(4) . ?
N2 C30 1.438(4) . ?
O1 C8 1.291(3) . ?
O2 C7 1.295(3) . ?
C1 C6 1.400(4) . ?
C1 C2 1.408(4) . ?
C1 C1 1.449(5) 3_666 ?
C2 C3 1.403(4) . ?
C2 C7 1.445(4) . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(4) . ?
C4 C9 1.534(4) . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C6 C8 1.443(4) 3_666 ?
C7 C8 1.422(4) . ?
C9 C12 1.518(5) . ?
C9 C10 1.535(4) . ?
C9 C11 1.531(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.396(5) . ?
C13 C18 1.403(5) . ?
C14 C15 1.395(5) . ?
C14 C19 1.518(5) . ?
C15 C16 1.371(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(5) . ?
C17 H17 0.9500 . ?
C18 C22 1.521(6) . ?
C19 C21 1.509(7) . ?
C19 C20 1.531(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.530(7) . ?
C22 C24 1.557(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.515(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.401(4) . ?
C27 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.502(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.397(5) . ?
C30 C31 1.398(4) . ?
C31 C32 1.414(5) . ?
C31 C36 1.508(5) . ?
C32 C33 1.367(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.364(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(5) . ?
C34 H34 0.9500 . ?
C35 C39 1.524(5) . ?
C36 C38 1.528(5) . ?
C36 C37 1.534(5) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.521(6) . ?
C39 C41 1.524(6) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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
N1 Fe1 N2 95.08(10) . . ?
N1 Fe1 O2 128.34(9) . . ?
N2 Fe1 O2 118.58(9) . . ?
N1 Fe1 O1 117.52(9) . . ?
N2 Fe1 O1 118.75(9) . . ?
O2 Fe1 O1 80.97(8) . . ?
C26 N1 C13 120.0(2) . . ?
C26 N1 Fe1 124.6(2) . . ?
C13 N1 Fe1 115.48(18) . . ?
C28 N2 C30 120.4(2) . . ?
C28 N2 Fe1 124.4(2) . . ?
C30 N2 Fe1 115.20(18) . . ?
C8 O1 Fe1 112.35(17) . . ?
C7 O2 Fe1 112.74(17) . . ?
C6 C1 C2 118.3(2) . . ?
C6 C1 C1 121.0(3) . 3_666 ?
C2 C1 C1 120.7(3) . 3_666 ?
C3 C2 C1 120.1(2) . . ?
C3 C2 C7 121.3(2) . . ?
C1 C2 C7 118.6(2) . . ?
C4 C3 C2 121.8(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C9 119.0(3) . . ?
C3 C4 C9 123.6(3) . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 C8 121.0(2) . 3_666 ?
C1 C6 C8 118.6(2) . 3_666 ?
O2 C7 C8 116.7(2) . . ?
O2 C7 C2 122.9(2) . . ?
C8 C7 C2 120.4(2) . . ?
O1 C8 C7 117.1(2) . . ?
O1 C8 C6 122.2(2) . 3_666 ?
C7 C8 C6 120.6(2) . 3_666 ?
C12 C9 C4 109.3(3) . . ?
C12 C9 C10 109.1(3) . . ?
C4 C9 C10 111.9(3) . . ?
C12 C9 C11 108.5(3) . . ?
C4 C9 C11 109.4(3) . . ?
C10 C9 C11 108.6(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 121.8(3) . . ?
C14 C13 N1 119.1(3) . . ?
C18 C13 N1 119.0(3) . . ?
C15 C14 C13 117.5(4) . . ?
C15 C14 C19 120.2(4) . . ?
C13 C14 C19 122.3(3) . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 118.1(4) . . ?
C17 C18 C22 119.5(4) . . ?
C13 C18 C22 122.4(3) . . ?
C21 C19 C14 110.7(4) . . ?
C21 C19 C20 110.6(4) . . ?
C14 C19 C20 112.5(4) . . ?
C21 C19 H19 107.6 . . ?
C14 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 112.2(4) . . ?
C18 C22 C24 110.3(5) . . ?
C23 C22 C24 111.2(4) . . ?
C18 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 122.8(3) . . ?
N1 C26 C25 119.8(3) . . ?
C27 C26 C25 117.4(3) . . ?
C28 C27 C26 130.1(3) . . ?
C28 C27 H27 115.0 . . ?
C26 C27 H27 115.0 . . ?
N2 C28 C27 123.0(3) . . ?
N2 C28 C29 119.9(3) . . ?
C27 C28 C29 117.1(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 121.6(3) . . ?
C35 C30 N2 119.2(3) . . ?
C31 C30 N2 119.2(3) . . ?
C30 C31 C32 117.5(3) . . ?
C30 C31 C36 122.4(3) . . ?
C32 C31 C36 120.2(3) . . ?
C33 C32 C31 120.7(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 120.8(4) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C30 C35 C34 118.4(3) . . ?
C30 C35 C39 122.4(3) . . ?
C34 C35 C39 119.2(3) . . ?
C31 C36 C38 113.1(3) . . ?
C31 C36 C37 111.5(3) . . ?
C38 C36 C37 110.2(3) . . ?
C31 C36 H36 107.2 . . ?
C38 C36 H36 107.2 . . ?
C37 C36 H36 107.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C41 109.9(4) . . ?
C40 C39 C35 112.9(3) . . ?
C41 C39 C35 110.9(4) . . ?
C40 C39 H39 107.7 . . ?
C41 C39 H39 107.7 . . ?
C35 C39 H39 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.052




####################################################################### 
# 
# 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_2K2
_database_code_depnum_ccdc_archive 'CCDC 1998482'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Nanjing University
China
;
_audit_update_record             
;
2020-04-22 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H136 Fe2 K2 N4 O8'
_chemical_formula_sum            'C98 H136 Fe2 K2 N4 O8'
_chemical_formula_weight         1688.00

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'
Fe Fe 0.3463 0.8444 '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'
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'

_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                   13.1826(7)
_cell_length_b                   13.9086(7)
_cell_length_c                   19.5230(11)
_cell_angle_alpha                92.382(2)
_cell_angle_beta                 107.892(2)
_cell_angle_gamma                116.504(2)
_cell_volume                     2980.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.40

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.940
_exptl_crystal_F_000             906
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.357
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_T_max  0.7235
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21664
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.331
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             10360
_reflns_number_gt                8710
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0891P)²+1.2877P] 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         10360
_refine_ls_number_parameters     552
_refine_ls_number_restraints     996
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1616
_refine_ls_wR_factor_gt          0.1532
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.090
_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
Fe1 Fe 0.81145(3) 0.73435(2) 0.24832(2) 0.03344(12) Uani 1 1 d . . . . .
K1 K 0.53379(6) 0.50401(5) 0.22901(4) 0.05755(19) Uani 1 1 d . . . . .
N1 N 0.84709(17) 0.74956(15) 0.35630(10) 0.0343(4) Uani 1 1 d . . . . .
N2 N 0.97483(17) 0.85700(15) 0.26006(10) 0.0330(4) Uani 1 1 d . . . . .
O1 O 0.65537(15) 0.71862(13) 0.18087(9) 0.0389(4) Uani 1 1 d . . . . .
O2 O 0.74827(15) 0.58397(13) 0.19355(9) 0.0397(4) Uani 1 1 d . . . . .
O3 O 0.4450(3) 0.2896(2) 0.2090(2) 0.1105(11) Uani 1 1 d . . . . .
O4 O 0.3052(2) 0.4509(3) 0.15256(16) 0.0975(9) Uani 1 1 d . . . . .
C1 C 0.52497(18) 0.46395(16) 0.00349(11) 0.0271(4) Uani 1 1 d . U . . .
C2 C 0.61900(19) 0.47828(17) 0.06960(12) 0.0296(4) Uani 1 1 d . U . . .
C3 C 0.6675(2) 0.40652(18) 0.07546(13) 0.0347(5) Uani 1 1 d . U . . .
H3 H 0.729042 0.416605 0.118990 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6254(2) 0.31987(18) 0.01723(13) 0.0357(5) Uani 1 1 d . U . . .
C5 C 0.5333(2) 0.30565(17) -0.04718(12) 0.0332(5) Uani 1 1 d . U . . .
H5 H 0.504894 0.248018 -0.086032 0.040 Uiso 1 1 calc R U . . .
C6 C 0.48176(19) 0.37540(17) -0.05559(12) 0.0295(4) Uani 1 1 d . U . . .
C7 C 0.6624(2) 0.56821(18) 0.12871(12) 0.0324(5) Uani 1 1 d . U . . .
C8 C 0.6131(2) 0.63877(17) 0.12194(12) 0.0319(5) Uani 1 1 d . U . . .
C9 C 0.6811(2) 0.2426(2) 0.02561(15) 0.0453(6) Uani 1 1 d . U . . .
C10 C 0.6355(5) 0.1614(4) -0.0484(3) 0.0626(14) Uani 0.639(4) 1 d . U P A 1
H10A H 0.574931 0.170707 -0.085396 0.094 Uiso 0.639(4) 1 d R U P A 1
H10B H 0.702851 0.176997 -0.063776 0.094 Uiso 0.639(4) 1 d R U P A 1
H10C H 0.600891 0.087047 -0.041696 0.094 Uiso 0.639(4) 1 d R U P A 1
C11 C 0.8205(4) 0.3112(4) 0.0444(4) 0.0765(17) Uani 0.639(4) 1 d . U P A 1
H11A H 0.834052 0.331333 0.000294 0.115 Uiso 0.639(4) 1 d R U P A 1
H11B H 0.853692 0.376463 0.080854 0.115 Uiso 0.639(4) 1 d R U P A 1
H11C H 0.859692 0.268683 0.062734 0.115 Uiso 0.639(4) 1 d R U P A 1
C12 C 0.6556(6) 0.1801(5) 0.0823(3) 0.0730(15) Uani 0.639(4) 1 d . U P A 1
H12A H 0.573025 0.121611 0.062496 0.109 Uiso 0.639(4) 1 d R U P A 1
H12B H 0.709755 0.149931 0.097366 0.109 Uiso 0.639(4) 1 d R U P A 1
H12C H 0.666305 0.227661 0.124046 0.109 Uiso 0.639(4) 1 d R U P A 1
C13 C 0.7623(2) 0.6590(2) 0.37704(13) 0.0418(5) Uani 1 1 d . U . . .
C14 C 0.6657(3) 0.6634(2) 0.39077(15) 0.0510(6) Uani 1 1 d . U . . .
C15 C 0.5815(3) 0.5701(3) 0.40493(18) 0.0656(8) Uani 1 1 d . U . . .
H15 H 0.517657 0.572069 0.414715 0.079 Uiso 1 1 calc R U . . .
C16 C 0.5892(3) 0.4757(3) 0.40498(19) 0.0702(9) Uani 1 1 d . U . . .
H16 H 0.531527 0.414533 0.414849 0.084 Uiso 1 1 calc R U . . .
C17 C 0.6830(3) 0.4711(3) 0.39032(18) 0.0632(8) Uani 1 1 d . U . . .
H17 H 0.688056 0.406548 0.390489 0.076 Uiso 1 1 calc R U . . .
C18 C 0.7698(3) 0.5609(2) 0.37538(15) 0.0483(6) Uani 1 1 d . U . . .
C19 C 0.6503(3) 0.7647(3) 0.38897(18) 0.0606(8) Uani 1 1 d . U . . .
H19 H 0.722496 0.823959 0.383842 0.073 Uiso 1 1 calc R U . . .
C20 C 0.6401(4) 0.8024(4) 0.4601(2) 0.0901(12) Uani 1 1 d . U . . .
H20A H 0.563937 0.750256 0.462748 0.135 Uiso 1 1 calc R U . . .
H20B H 0.644102 0.873052 0.460613 0.135 Uiso 1 1 calc R U . . .
H20C H 0.705850 0.807484 0.501601 0.135 Uiso 1 1 calc R U . . .
C21 C 0.5395(3) 0.7441(3) 0.3228(2) 0.0767(10) Uani 1 1 d . U . . .
H21A H 0.551392 0.729049 0.278280 0.115 Uiso 1 1 calc R U . . .
H21B H 0.528819 0.808011 0.323803 0.115 Uiso 1 1 calc R U . . .
H21C H 0.468414 0.682320 0.324575 0.115 Uiso 1 1 calc R U . . .
C22 C 0.8721(3) 0.5539(2) 0.35895(17) 0.0553(7) Uani 1 1 d . U . . .
H22 H 0.897290 0.606585 0.327794 0.066 Uiso 1 1 calc R U . . .
C23 C 0.8333(4) 0.4418(3) 0.3166(2) 0.0863(11) Uani 1 1 d . U . . .
H23A H 0.896357 0.445927 0.300101 0.130 Uiso 1 1 calc R U . . .
H23B H 0.759810 0.418715 0.274843 0.130 Uiso 1 1 calc R U . . .
H23C H 0.819173 0.389816 0.348044 0.130 Uiso 1 1 calc R U . . .
C24 C 0.9807(4) 0.5886(5) 0.4281(3) 0.1135(16) Uani 1 1 d . U . . .
H24A H 0.956431 0.546131 0.463252 0.170 Uiso 1 1 calc R U . . .
H24B H 1.014398 0.665145 0.448295 0.170 Uiso 1 1 calc R U . . .
H24C H 1.040898 0.576706 0.417113 0.170 Uiso 1 1 calc R U . . .
C25 C 0.9604(3) 0.8398(3) 0.48794(14) 0.0550(7) Uani 1 1 d . U . . .
H25A H 0.901684 0.856266 0.496954 0.082 Uiso 1 1 calc R U . . .
H25B H 1.040985 0.896567 0.517455 0.082 Uiso 1 1 calc R U . . .
H25C H 0.949045 0.770620 0.500523 0.082 Uiso 1 1 calc R U . . .
C26 C 0.9439(2) 0.83326(19) 0.40747(12) 0.0377(5) Uani 1 1 d . U . . .
C27 C 1.0357(2) 0.91776(19) 0.39065(12) 0.0386(5) Uani 1 1 d . U . . .
H27 H 1.092859 0.976750 0.429673 0.046 Uiso 1 1 calc R U . . .
C28 C 1.0542(2) 0.92662(18) 0.32388(12) 0.0352(5) Uani 1 1 d . U . . .
C29 C 1.1734(2) 1.0200(2) 0.32607(15) 0.0484(6) Uani 1 1 d . U . . .
H29A H 1.219793 0.990570 0.312700 0.073 Uiso 1 1 calc R U . . .
H29B H 1.218701 1.064707 0.374892 0.073 Uiso 1 1 calc R U . . .
H29C H 1.157337 1.063824 0.292018 0.073 Uiso 1 1 calc R U . . .
C30 C 1.0098(2) 0.86123(19) 0.19732(13) 0.0385(5) Uani 1 1 d . U . . .
C31 C 1.0777(2) 0.8097(2) 0.19004(14) 0.0450(6) Uani 1 1 d . U . . .
C32 C 1.1068(3) 0.8116(2) 0.12716(16) 0.0575(7) Uani 1 1 d . U . . .
H32 H 1.152670 0.778781 0.121861 0.069 Uiso 1 1 calc R U . . .
C33 C 1.0690(3) 0.8609(3) 0.07284(17) 0.0640(8) Uani 1 1 d . U . . .
H33 H 1.089069 0.861233 0.031123 0.077 Uiso 1 1 calc R U . . .
C34 C 1.0025(3) 0.9091(3) 0.08020(16) 0.0623(8) Uani 1 1 d . U . . .
H34 H 0.977276 0.941865 0.042826 0.075 Uiso 1 1 calc R U . . .
C35 C 0.9704(3) 0.9113(2) 0.14139(14) 0.0480(6) Uani 1 1 d . U . . .
C36 C 1.1128(3) 0.7471(2) 0.24554(16) 0.0527(6) Uani 1 1 d . U . . .
H36 H 1.096251 0.763949 0.288894 0.063 Uiso 1 1 calc R U . . .
C37 C 1.0362(3) 0.6241(3) 0.2151(2) 0.0689(9) Uani 1 1 d . U . . .
H37A H 0.951815 0.602696 0.203703 0.103 Uiso 1 1 calc R U . . .
H37B H 1.060307 0.585944 0.251069 0.103 Uiso 1 1 calc R U . . .
H37C H 1.047944 0.605928 0.171165 0.103 Uiso 1 1 calc R U . . .
C38 C 1.2488(3) 0.7812(3) 0.2706(2) 0.0777(10) Uani 1 1 d . U . . .
H38A H 1.267292 0.765375 0.229014 0.117 Uiso 1 1 calc R U . . .
H38B H 1.267667 0.741088 0.306762 0.117 Uiso 1 1 calc R U . . .
H38C H 1.296377 0.858568 0.291615 0.117 Uiso 1 1 calc R U . . .
C39 C 0.8962(3) 0.9660(3) 0.14627(16) 0.0570(7) Uani 1 1 d . U . . .
H39 H 0.873704 0.951067 0.189595 0.068 Uiso 1 1 calc R U . . .
C40 C 0.9717(4) 1.0914(3) 0.1563(2) 0.0836(11) Uani 1 1 d . U . . .
H40A H 1.044631 1.118937 0.199178 0.125 Uiso 1 1 calc R U . . .
H40B H 0.924794 1.125449 0.162178 0.125 Uiso 1 1 calc R U . . .
H40C H 0.992899 1.107931 0.113736 0.125 Uiso 1 1 calc R U . . .
C41 C 0.7799(3) 0.9226(3) 0.0790(2) 0.0809(10) Uani 1 1 d . U . . .
H41A H 0.799744 0.947209 0.037330 0.121 Uiso 1 1 calc R U . . .
H41B H 0.728638 0.949437 0.088125 0.121 Uiso 1 1 calc R U . . .
H41C H 0.737946 0.843745 0.069101 0.121 Uiso 1 1 calc R U . . .
C42 C 0.3696(6) 0.2139(3) 0.2373(3) 0.1205(17) Uani 1 1 d . U . . .
H42A H 0.293951 0.216613 0.225234 0.145 Uiso 1 1 calc R U . . .
H42B H 0.407615 0.228649 0.290399 0.145 Uiso 1 1 calc R U . . .
C43 C 0.3454(6) 0.1040(4) 0.2043(3) 0.1182(16) Uani 1 1 d . U . . .
H43A H 0.395190 0.079334 0.238258 0.142 Uiso 1 1 calc R U . . .
H43B H 0.260394 0.050146 0.190896 0.142 Uiso 1 1 calc R U . . .
C44 C 0.3775(6) 0.1210(4) 0.1399(3) 0.1173(16) Uani 1 1 d . U . . .
H44A H 0.417480 0.079171 0.133286 0.141 Uiso 1 1 calc R U . . .
H44B H 0.305658 0.098662 0.096208 0.141 Uiso 1 1 calc R U . . .
C45 C 0.4564(7) 0.2333(4) 0.1529(4) 0.149(2) Uani 1 1 d . U . . .
H45A H 0.539552 0.246625 0.167266 0.178 Uiso 1 1 calc R U . . .
H45B H 0.437427 0.260219 0.108240 0.178 Uiso 1 1 calc R U . . .
C46 C 0.2494(5) 0.3809(4) 0.0826(3) 0.1059(14) Uani 1 1 d . U . . .
H46A H 0.204031 0.304863 0.085524 0.127 Uiso 1 1 calc R U . . .
H46B H 0.309630 0.387620 0.061691 0.127 Uiso 1 1 calc R U . . .
C47 C 0.1642(5) 0.4201(5) 0.0364(3) 0.1202(17) Uani 1 1 d . U . . .
H47A H 0.202410 0.470430 0.007996 0.144 Uiso 1 1 calc R U . . .
H47B H 0.088795 0.358553 0.003130 0.144 Uiso 1 1 calc R U . . .
C48 C 0.1421(5) 0.4759(6) 0.0913(3) 0.1281(17) Uani 1 1 d . U . . .
H48A H 0.118736 0.529205 0.072052 0.154 Uiso 1 1 calc R U . . .
H48B H 0.078937 0.423580 0.106500 0.154 Uiso 1 1 calc R U . . .
C49 C 0.2561(5) 0.5282(5) 0.1504(3) 0.1141(15) Uani 1 1 d . U . . .
H49A H 0.245982 0.541796 0.196331 0.137 Uiso 1 1 calc R U . . .
H49B H 0.310213 0.597653 0.141826 0.137 Uiso 1 1 calc R U . . .
C12' C 0.5763(8) 0.1247(6) 0.0183(5) 0.060(2) Uani 0.361(4) 1 d . U P A 2
H12D H 0.513245 0.100545 -0.029433 0.090 Uiso 0.361(4) 1 d R U P A 2
H12E H 0.608795 0.074735 0.025007 0.090 Uiso 0.361(4) 1 d R U P A 2
H12F H 0.543205 0.126515 0.055527 0.090 Uiso 0.361(4) 1 d R U P A 2
C11' C 0.7758(9) 0.2699(8) 0.1050(5) 0.071(2) Uani 0.361(4) 1 d . U P A 2
H11D H 0.776338 0.326281 0.135404 0.107 Uiso 0.361(4) 1 d R U P A 2
H11E H 0.753478 0.204991 0.125314 0.107 Uiso 0.361(4) 1 d R U P A 2
H11F H 0.855438 0.294931 0.103224 0.107 Uiso 0.361(4) 1 d R U P A 2
C10' C 0.7315(9) 0.2449(8) -0.0295(6) 0.069(2) Uani 0.361(4) 1 d . U P A 2
H10D H 0.670347 0.227761 -0.077201 0.103 Uiso 0.361(4) 1 d R U P A 2
H10E H 0.798587 0.316791 -0.021811 0.103 Uiso 0.361(4) 1 d R U P A 2
H10F H 0.759527 0.191691 -0.026841 0.103 Uiso 0.361(4) 1 d 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
Fe1 O2 1.9808(15) . ?
Fe1 O1 1.9811(16) . ?
Fe1 N2 1.997(2) . ?
Fe1 N1 1.9938(19) . ?
Fe1 K1 3.5198(7) . ?
K1 O3 2.631(3) . ?
K1 O4 2.648(3) . ?
K1 O2 2.8583(19) . ?
K1 C7 2.888(2) . ?
K1 C8 2.982(2) . ?
K1 O1 3.0414(19) . ?
K1 C13 3.227(3) . ?
K1 C14 3.242(3) . ?
K1 C18 3.259(3) . ?
K1 C15 3.306(3) . ?
K1 C17 3.334(3) . ?
K1 C16 3.364(4) . ?
N1 C26 1.332(3) . ?
N1 C13 1.437(3) . ?
N2 C28 1.334(3) . ?
N2 C30 1.430(3) . ?
O1 C8 1.347(2) . ?
O2 C7 1.344(3) . ?
O3 C42 1.361(5) . ?
O3 C45 1.404(6) . ?
O4 C46 1.410(5) . ?
O4 C49 1.479(6) . ?
C1 C1 1.415(4) 2_665 ?
C1 C6 1.423(3) . ?
C1 C2 1.420(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.435(3) . ?
C3 C4 1.398(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(3) . ?
C4 C9 1.538(3) . ?
C5 C6 1.401(3) . ?
C5 H5 0.9300 . ?
C6 C8 1.429(3) 2_665 ?
C7 C8 1.390(3) . ?
C9 C10' 1.424(10) . ?
C9 C12 1.463(6) . ?
C9 C12' 1.567(9) . ?
C9 C11 1.555(6) . ?
C9 C10 1.566(5) . ?
C9 C11' 1.564(9) . ?
C10 H10A 0.9599 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9601 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9599 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9599 . ?
C12 H12C 0.9600 . ?
C13 C14 1.405(4) . ?
C13 C18 1.411(4) . ?
C14 C15 1.388(4) . ?
C14 C19 1.512(4) . ?
C15 C16 1.362(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9300 . ?
C18 C22 1.520(4) . ?
C19 C21 1.524(5) . ?
C19 C20 1.529(4) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C24 1.499(5) . ?
C22 C23 1.516(4) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.511(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.400(4) . ?
C27 C28 1.399(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.513(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.406(4) . ?
C30 C35 1.409(4) . ?
C31 C32 1.392(4) . ?
C31 C36 1.508(4) . ?
C32 C33 1.373(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.354(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(4) . ?
C34 H34 0.9300 . ?
C35 C39 1.503(4) . ?
C36 C37 1.518(4) . ?
C36 C38 1.537(4) . ?
C36 H36 0.9800 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C41 1.520(5) . ?
C39 C40 1.540(5) . ?
C39 H39 0.9800 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.486(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.441(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.393(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.529(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.469(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.417(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C12' H12D 0.9601 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C10' H10D 0.9601 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9599 . ?

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 Fe1 O1 83.55(6) . . ?
O2 Fe1 N2 122.09(7) . . ?
O1 Fe1 N2 124.11(8) . . ?
O2 Fe1 N1 115.24(7) . . ?
O1 Fe1 N1 120.34(7) . . ?
N2 Fe1 N1 94.10(8) . . ?
O2 Fe1 K1 54.27(5) . . ?
O1 Fe1 K1 59.57(5) . . ?
N2 Fe1 K1 175.40(5) . . ?
N1 Fe1 K1 85.64(6) . . ?
O3 K1 O4 83.22(12) . . ?
O3 K1 O2 105.35(8) . . ?
O4 K1 O2 133.17(8) . . ?
O3 K1 C7 104.41(8) . . ?
O4 K1 C7 106.16(8) . . ?
O2 K1 C7 27.04(5) . . ?
O3 K1 C8 124.85(8) . . ?
O4 K1 C8 89.67(9) . . ?
O2 K1 C8 47.21(5) . . ?
C7 K1 C8 27.33(6) . . ?
O3 K1 O1 150.04(8) . . ?
O4 K1 O1 97.64(9) . . ?
O2 K1 O1 53.04(4) . . ?
C7 K1 O1 46.40(5) . . ?
C8 K1 O1 25.82(5) . . ?
O3 K1 C13 119.29(10) . . ?
O4 K1 C13 142.88(8) . . ?
O2 K1 C13 72.61(6) . . ?
C7 K1 C13 96.67(6) . . ?
C8 K1 C13 98.42(6) . . ?
O1 K1 C13 77.26(6) . . ?
O3 K1 C14 122.89(10) . . ?
O4 K1 C14 118.40(9) . . ?
O2 K1 C14 95.69(6) . . ?
C7 K1 C14 116.38(7) . . ?
C8 K1 C14 108.50(7) . . ?
O1 K1 C14 83.16(6) . . ?
C13 K1 C14 25.08(7) . . ?
O3 K1 C18 95.31(10) . . ?
O4 K1 C18 156.68(9) . . ?
O2 K1 C18 69.74(6) . . ?
C7 K1 C18 96.77(7) . . ?
C8 K1 C18 109.74(7) . . ?
O1 K1 C18 95.09(6) . . ?
C13 K1 C18 25.13(7) . . ?
C14 K1 C18 44.13(7) . . ?
O3 K1 C15 101.58(10) . . ?
O4 K1 C15 107.46(9) . . ?
O2 K1 C15 115.25(7) . . ?
C7 K1 C15 139.38(7) . . ?
C8 K1 C15 132.34(7) . . ?
O1 K1 C15 106.60(7) . . ?
C13 K1 C15 42.96(7) . . ?
C14 K1 C15 24.44(8) . . ?
C18 K1 C15 49.88(8) . . ?
O3 K1 C17 77.07(10) . . ?
O4 K1 C17 136.19(10) . . ?
O2 K1 C17 90.01(7) . . ?
C7 K1 C17 116.45(8) . . ?
C8 K1 C17 133.55(7) . . ?
O1 K1 C17 118.62(6) . . ?
C13 K1 C17 42.93(7) . . ?
C14 K1 C17 50.04(8) . . ?
C18 K1 C17 24.18(7) . . ?
C15 K1 C17 41.80(9) . . ?
O3 K1 C16 80.30(10) . . ?
O4 K1 C16 114.76(10) . . ?
O2 K1 C16 112.08(7) . . ?
C7 K1 C16 139.08(8) . . ?
C8 K1 C16 148.11(7) . . ?
O1 K1 C16 124.86(7) . . ?
C13 K1 C16 49.72(7) . . ?
C14 K1 C16 42.68(8) . . ?
C18 K1 C16 42.56(8) . . ?
C15 K1 C16 23.53(8) . . ?
C17 K1 C16 23.74(8) . . ?
C26 N1 C13 120.5(2) . . ?
C26 N1 Fe1 124.53(17) . . ?
C13 N1 Fe1 114.85(14) . . ?
C28 N2 C30 119.9(2) . . ?
C28 N2 Fe1 123.46(16) . . ?
C30 N2 Fe1 116.39(14) . . ?
C8 O1 Fe1 107.60(13) . . ?
C8 O1 K1 74.64(13) . . ?
Fe1 O1 K1 86.26(6) . . ?
C7 O2 Fe1 107.52(12) . . ?
C7 O2 K1 77.72(13) . . ?
Fe1 O2 K1 91.50(6) . . ?
C42 O3 C45 108.1(3) . . ?
C42 O3 K1 131.0(3) . . ?
C45 O3 K1 120.1(3) . . ?
C46 O4 C49 108.5(4) . . ?
C46 O4 K1 117.4(3) . . ?
C49 O4 K1 123.8(3) . . ?
C1 C1 C6 120.6(2) 2_665 . ?
C1 C1 C2 120.8(2) 2_665 . ?
C6 C1 C2 118.62(18) . . ?
C3 C2 C1 120.00(18) . . ?
C3 C2 C7 121.82(19) . . ?
C1 C2 C7 118.19(18) . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 118.66(19) . . ?
C5 C4 C9 121.43(19) . . ?
C3 C4 C9 119.9(2) . . ?
C4 C5 C6 122.05(19) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.34(19) . . ?
C5 C6 C8 122.29(18) . 2_665 ?
C1 C6 C8 118.38(18) . 2_665 ?
O2 C7 C8 117.82(18) . . ?
O2 C7 C2 121.07(18) . . ?
C8 C7 C2 121.04(19) . . ?
O2 C7 K1 75.24(13) . . ?
C8 C7 K1 80.11(14) . . ?
C2 C7 K1 111.88(15) . . ?
O1 C8 C7 117.51(19) . . ?
O1 C8 C6 121.46(18) . 2_665 ?
C7 C8 C6 121.00(18) . 2_665 ?
O1 C8 K1 79.54(13) . . ?
C7 C8 K1 72.56(14) . . ?
C6 C8 K1 115.96(15) 2_665 . ?
C10' C9 C4 110.0(4) . . ?
C12 C9 C4 111.2(3) . . ?
C10' C9 C12' 111.3(6) . . ?
C4 C9 C12' 107.1(3) . . ?
C12 C9 C11 110.7(4) . . ?
C4 C9 C11 109.2(3) . . ?
C12 C9 C10 109.5(3) . . ?
C4 C9 C10 112.4(2) . . ?
C11 C9 C10 103.6(3) . . ?
C10' C9 C11' 112.3(6) . . ?
C4 C9 C11' 111.8(3) . . ?
C12' C9 C11' 104.1(6) . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.8 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 108.3 . . ?
C9 C11 H11B 109.9 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 110.2 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 108.8 . . ?
C9 C12 H12B 110.1 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.3(3) . . ?
C14 C13 N1 120.8(2) . . ?
C18 C13 N1 118.5(2) . . ?
C14 C13 K1 78.09(15) . . ?
C18 C13 K1 78.74(15) . . ?
N1 C13 K1 107.72(14) . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 C19 119.9(3) . . ?
C13 C14 C19 122.1(3) . . ?
C15 C14 K1 80.35(17) . . ?
C13 C14 K1 76.83(14) . . ?
C19 C14 K1 111.55(19) . . ?
C16 C15 C14 122.2(3) . . ?
C16 C15 K1 80.6(2) . . ?
C14 C15 K1 75.21(17) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
K1 C15 H15 115.6 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 K1 75.8(2) . . ?
C17 C16 K1 76.9(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
K1 C16 H16 118.0 . . ?
C16 C17 C18 121.2(3) . . ?
C16 C17 K1 79.4(2) . . ?
C18 C17 K1 74.90(18) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
K1 C17 H17 117.0 . . ?
C17 C18 C13 118.6(3) . . ?
C17 C18 C22 120.4(3) . . ?
C13 C18 C22 121.0(3) . . ?
C17 C18 K1 80.92(19) . . ?
C13 C18 K1 76.13(15) . . ?
C22 C18 K1 113.87(17) . . ?
C14 C19 C21 110.6(2) . . ?
C14 C19 C20 111.7(3) . . ?
C21 C19 C20 110.3(3) . . ?
C14 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 111.0(3) . . ?
C24 C22 C18 111.0(3) . . ?
C23 C22 C18 113.3(3) . . ?
C24 C22 H22 107.1 . . ?
C23 C22 H22 107.1 . . ?
C18 C22 H22 107.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 122.8(2) . . ?
N1 C26 C25 120.6(2) . . ?
C27 C26 C25 116.6(2) . . ?
C28 C27 C26 129.6(2) . . ?
C28 C27 H27 115.2 . . ?
C26 C27 H27 115.2 . . ?
N2 C28 C27 123.9(2) . . ?
N2 C28 C29 119.2(2) . . ?
C27 C28 C29 116.9(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 120.5(2) . . ?
C31 C30 N2 119.5(2) . . ?
C35 C30 N2 120.0(2) . . ?
C32 C31 C30 118.4(3) . . ?
C32 C31 C36 119.4(2) . . ?
C30 C31 C36 122.1(2) . . ?
C33 C32 C31 121.2(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 122.5(3) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C30 117.7(3) . . ?
C34 C35 C39 120.0(3) . . ?
C30 C35 C39 122.4(2) . . ?
C31 C36 C37 110.8(2) . . ?
C31 C36 C38 112.2(3) . . ?
C37 C36 C38 110.1(3) . . ?
C31 C36 H36 107.8 . . ?
C37 C36 H36 107.8 . . ?
C38 C36 H36 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 C41 112.3(3) . . ?
C35 C39 C40 110.5(3) . . ?
C41 C39 C40 109.5(3) . . ?
C35 C39 H39 108.2 . . ?
C41 C39 H39 108.2 . . ?
C40 C39 H39 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C42 C43 107.5(4) . . ?
O3 C42 H42A 110.2 . . ?
C43 C42 H42A 110.2 . . ?
O3 C42 H42B 110.2 . . ?
C43 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
C44 C43 C42 104.2(4) . . ?
C44 C43 H43A 110.9 . . ?
C42 C43 H43A 110.9 . . ?
C44 C43 H43B 110.9 . . ?
C42 C43 H43B 110.9 . . ?
H43A C43 H43B 108.9 . . ?
C45 C44 C43 105.3(4) . . ?
C45 C44 H44A 110.7 . . ?
C43 C44 H44A 110.7 . . ?
C45 C44 H44B 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
O3 C45 C44 110.1(5) . . ?
O3 C45 H45A 109.6 . . ?
C44 C45 H45A 109.6 . . ?
O3 C45 H45B 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.2 . . ?
O4 C46 C47 104.4(4) . . ?
O4 C46 H46A 110.9 . . ?
C47 C46 H46A 110.9 . . ?
O4 C46 H46B 110.9 . . ?
C47 C46 H46B 110.9 . . ?
H46A C46 H46B 108.9 . . ?
C48 C47 C46 103.9(5) . . ?
C48 C47 H47A 111.0 . . ?
C46 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
C46 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C49 C48 C47 103.2(5) . . ?
C49 C48 H48A 111.1 . . ?
C47 C48 H48A 111.1 . . ?
C49 C48 H48B 111.1 . . ?
C47 C48 H48B 111.1 . . ?
H48A C48 H48B 109.1 . . ?
C48 C49 O4 105.3(5) . . ?
C48 C49 H49A 110.7 . . ?
O4 C49 H49A 110.7 . . ?
C48 C49 H49B 110.7 . . ?
O4 C49 H49B 110.7 . . ?
H49A C49 H49B 108.8 . . ?
C9 C12' H12D 110.2 . . ?
C9 C12' H12E 109.1 . . ?
H12D C12' H12E 109.5 . . ?
C9 C12' H12F 109.1 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C9 C11' H11D 109.3 . . ?
C9 C11' H11E 109.3 . . ?
H11D C11' H11E 109.5 . . ?
C9 C11' H11F 109.8 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C9 C10' H10D 109.4 . . ?
C9 C10' H10E 109.4 . . ?
H10D C10' H10E 109.5 . . ?
C9 C10' H10F 109.6 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?

_refine_diff_density_max         0.663
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.050




