# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2095985'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2021-11-01 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         'C34 H26 Mn N4 O5, C4 H8 O'
_chemical_formula_sum            'C38 H34 Mn N4 O6'
_chemical_formula_weight         697.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   36.870(4)
_cell_length_b                   8.799(2)
_cell_length_c                   22.995(3)
_cell_angle_alpha                90
_cell_angle_beta                 119.49(3)
_cell_angle_gamma                90
_cell_volume                     6494(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9222
_cell_measurement_theta_min      2.345
_cell_measurement_theta_max      26.353

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             2904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.218
_exptl_absorpt_coefficient_mu    0.462
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'BRUKER Rotating Anode'
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56345
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.035
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6684
_reflns_number_gt                5444
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0374P)²+7.0267P] 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         6684
_refine_ls_number_parameters     487
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.35611(2) 0.59917(3) 0.52431(2) 0.01550(7) Uani 1 1 d . . . . .
O1 O 0.24003(3) 0.76452(14) 0.36050(6) 0.0229(3) Uani 1 1 d . . . . .
C1 C 0.26556(5) 0.68608(19) 0.41885(8) 0.0186(3) Uani 1 1 d . . . . .
C34 C 0.40983(6) 0.2835(2) 0.55741(11) 0.0367(5) Uani 1 1 d . . . . .
H34A H 0.429582 0.343469 0.596823 0.044 Uiso 1 1 calc R U . . .
H34B H 0.419786 0.283252 0.524513 0.044 Uiso 1 1 calc R U . . .
C19 C 0.39745(5) 0.54074(19) 0.43176(8) 0.0181(3) Uani 1 1 d . . . . .
N1 N 0.30610(4) 0.71617(15) 0.44215(6) 0.0176(3) Uani 1 1 d . . . . .
C2 C 0.24670(5) 0.59226(19) 0.44452(8) 0.0207(3) Uani 1 1 d . . . . .
H2 H 0.217557 0.574555 0.418993 0.025 Uiso 1 1 calc R U . . .
C33 C 0.40675(7) 0.1222(2) 0.57791(12) 0.0423(5) Uani 1 1 d . . . . .
H33A H 0.424461 0.109122 0.626782 0.051 Uiso 1 1 calc R U . . .
H33B H 0.415683 0.048350 0.554970 0.051 Uiso 1 1 calc R U . . .
C29 C 0.36871(5) 0.88682(19) 0.72668(8) 0.0210(3) Uani 1 1 d . . . . .
H29 H 0.345788 0.900663 0.734197 0.025 Uiso 1 1 calc R U . . .
C28 C 0.40702(5) 0.9521(2) 0.77104(8) 0.0216(3) Uani 1 1 d . . . . .
H28 H 0.409675 1.008137 0.808249 0.026 Uiso 1 1 calc R U . . .
N2 N 0.30999(4) 0.52885(16) 0.55007(7) 0.0177(3) Uani 1 1 d . . . . .
O2 O 0.24778(3) 0.43373(14) 0.52892(6) 0.0234(3) Uani 1 1 d . . . . .
N3 N 0.40106(4) 0.60511(16) 0.48998(6) 0.0174(3) Uani 1 1 d . . . . .
O3 O 0.46384(3) 0.61545(13) 0.49550(5) 0.0200(2) Uani 1 1 d . . . . .
C3 C 0.26927(5) 0.52340(19) 0.50659(8) 0.0190(3) Uani 1 1 d . . . . .
C32 C 0.36091(6) 0.0995(2) 0.55692(10) 0.0331(4) Uani 1 1 d . . . . .
H32A H 0.351133 -0.002585 0.537320 0.040 Uiso 1 1 calc R U . . .
H32B H 0.356043 0.112770 0.595287 0.040 Uiso 1 1 calc R U . . .
C4 C 0.44068(5) 0.64762(18) 0.52629(8) 0.0171(3) Uani 1 1 d . . . . .
C31 C 0.33954(6) 0.2228(2) 0.50534(9) 0.0260(4) Uani 1 1 d . . . . .
H31A H 0.333781 0.187979 0.460651 0.031 Uiso 1 1 calc R U . . .
H31B H 0.312943 0.252783 0.502901 0.031 Uiso 1 1 calc R U . . .
N4 N 0.40131(4) 0.72076(15) 0.60990(6) 0.0159(3) Uani 1 1 d . . . . .
O4 O 0.46259(3) 0.82964(13) 0.68314(5) 0.0178(2) Uani 1 1 d . . . . .
C12 C 0.34009(5) 0.8997(2) 0.39779(8) 0.0217(3) Uani 1 1 d . . . . .
H12 H 0.368142 0.880619 0.430908 0.026 Uiso 1 1 calc R U . . .
C6 C 0.44046(5) 0.75037(18) 0.62432(8) 0.0164(3) Uani 1 1 d . . . . .
C5 C 0.46103(5) 0.71566(19) 0.58901(8) 0.0186(3) Uani 1 1 d . . . . .
H5 H 0.489816 0.739098 0.608274 0.022 Uiso 1 1 calc R U . . .
O5 O 0.36871(3) 0.34801(13) 0.52829(6) 0.0233(3) Uani 1 1 d . . . . .
C9 C 0.25617(6) 0.9548(2) 0.29718(9) 0.0258(4) Uani 1 1 d . . . . .
H9 H 0.228101 0.971516 0.263546 0.031 Uiso 1 1 calc R U . . .
C10 C 0.28937(6) 1.0329(2) 0.29792(9) 0.0260(4) Uani 1 1 d . . . . .
H10 H 0.283896 1.105872 0.264126 0.031 Uiso 1 1 calc R U . . .
C8 C 0.26658(5) 0.85265(19) 0.34802(8) 0.0205(3) Uani 1 1 d . . . . .
C11 C 0.33029(6) 1.0058(2) 0.34716(9) 0.0248(4) Uani 1 1 d . . . . .
H11 H 0.352151 1.061036 0.346270 0.030 Uiso 1 1 calc R U . . .
C7 C 0.30721(5) 0.82319(18) 0.39788(8) 0.0183(3) Uani 1 1 d . . . . .
C18 C 0.35169(5) 0.4010(2) 0.66328(8) 0.0228(4) Uani 1 1 d . . . . .
H18 H 0.378174 0.440318 0.673534 0.027 Uiso 1 1 calc R U . . .
C15 C 0.27251(6) 0.2820(2) 0.63274(9) 0.0270(4) Uani 1 1 d . . . . .
H15 H 0.245982 0.242321 0.622061 0.032 Uiso 1 1 calc R U . . .
C14 C 0.27768(5) 0.37863(19) 0.59048(8) 0.0212(3) Uani 1 1 d . . . . .
C17 C 0.34703(6) 0.3042(2) 0.70712(9) 0.0261(4) Uani 1 1 d . . . . .
H17 H 0.370842 0.277653 0.748257 0.031 Uiso 1 1 calc R U . . .
C16 C 0.30833(6) 0.2455(2) 0.69205(9) 0.0280(4) Uani 1 1 d . . . . .
H16 H 0.306332 0.179185 0.722940 0.034 Uiso 1 1 calc R U . . .
C13 C 0.31602(5) 0.43751(18) 0.60402(8) 0.0189(3) Uani 1 1 d . . . . .
C24 C 0.36397(5) 0.4746(2) 0.37663(8) 0.0231(4) Uani 1 1 d . . . . .
H24 H 0.337232 0.468242 0.373098 0.028 Uiso 1 1 calc R U . . .
C21 C 0.44395(5) 0.4943(2) 0.38654(8) 0.0222(4) Uani 1 1 d . . . . .
H21 H 0.470670 0.502262 0.390126 0.027 Uiso 1 1 calc R U . . .
C20 C 0.43612(5) 0.54783(19) 0.43533(8) 0.0191(3) Uani 1 1 d . . . . .
C23 C 0.37123(5) 0.4180(2) 0.32690(9) 0.0247(4) Uani 1 1 d . . . . .
H23 H 0.348955 0.371545 0.288726 0.030 Uiso 1 1 calc R U . . .
C22 C 0.41031(5) 0.4275(2) 0.33140(8) 0.0239(4) Uani 1 1 d . . . . .
H22 H 0.414060 0.387696 0.296310 0.029 Uiso 1 1 calc R U . . .
C25 C 0.39714(5) 0.78864(18) 0.66165(8) 0.0160(3) Uani 1 1 d . . . . .
C26 C 0.43490(5) 0.85512(18) 0.70642(8) 0.0170(3) Uani 1 1 d . . . . .
C27 C 0.44162(5) 0.93641(19) 0.76174(8) 0.0203(3) Uani 1 1 d . . . . .
H27 H 0.467988 0.979229 0.791742 0.024 Uiso 1 1 calc R U . . .
C30 C 0.36308(5) 0.80204(19) 0.67174(8) 0.0185(3) Uani 1 1 d . . . . .
H30 H 0.337133 0.755453 0.642460 0.022 Uiso 1 1 calc R U . . .
O8 O 0.54502(10) 1.0694(4) 0.56646(15) 0.0469(8) Uani 0.5 1 d D U P A -1
C39 C 0.5023(3) 1.0982(12) 0.5477(5) 0.0425(19) Uani 0.5 1 d D U P A -1
H39A H 0.497497 1.208645 0.548571 0.051 Uiso 0.5 1 calc R U P A -1
H39B H 0.495059 1.046627 0.578835 0.051 Uiso 0.5 1 calc R U P A -1
C40 C 0.47597(17) 1.0356(7) 0.4768(3) 0.0452(13) Uani 0.5 1 d D U P A -1
H40A H 0.464896 1.118897 0.443629 0.054 Uiso 0.5 1 calc R U P A -1
H40B H 0.452407 0.974222 0.473093 0.054 Uiso 0.5 1 calc R U P A -1
C41 C 0.5067(3) 0.9366(12) 0.4667(5) 0.0418(19) Uani 0.5 1 d D U P A -1
H41A H 0.494929 0.834327 0.450086 0.050 Uiso 0.5 1 calc R U P A -1
H41B H 0.513936 0.984415 0.434830 0.050 Uiso 0.5 1 calc R U P A -1
C42 C 0.54452(18) 0.9278(6) 0.5365(3) 0.0467(13) Uani 0.5 1 d D U P A -1
H42A H 0.541710 0.842641 0.562175 0.056 Uiso 0.5 1 calc R U P A -1
H42B H 0.570391 0.913515 0.534127 0.056 Uiso 0.5 1 calc R U P A -1
O6 O 0.4954(4) 0.2236(3) 0.7384(5) 0.040(2) Uani 0.5 1 d D U P B -1
C35 C 0.4755(5) 0.3140(17) 0.7649(7) 0.027(2) Uani 0.5 1 d D U P B -1
H35A H 0.487860 0.295997 0.813497 0.032 Uiso 0.5 1 calc R U P B -1
H35B H 0.445399 0.289541 0.742930 0.032 Uiso 0.5 1 calc R U P B -1
C36 C 0.4819(7) 0.4795(13) 0.7515(12) 0.022(2) Uani 0.5 1 d D U P B -1
H36A H 0.458635 0.515302 0.708348 0.026 Uiso 0.5 1 calc R U P B -1
H36B H 0.484381 0.547076 0.787695 0.026 Uiso 0.5 1 calc R U P B -1
C37 C 0.5225(7) 0.4726(15) 0.7496(13) 0.025(3) Uani 0.5 1 d D U P B -1
H37A H 0.546996 0.480785 0.794912 0.030 Uiso 0.5 1 calc R U P B -1
H37B H 0.523933 0.553586 0.720843 0.030 Uiso 0.5 1 calc R U P B -1
C38 C 0.5197(5) 0.3151(16) 0.7196(7) 0.026(2) Uani 0.5 1 d D U P B -1
H38A H 0.506250 0.321779 0.670285 0.031 Uiso 0.5 1 calc R U P B -1
H38B H 0.547838 0.271051 0.736913 0.031 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N4 2.1368(15) . ?
Mn1 N1 2.1447(15) . ?
Mn1 N2 2.1486(13) . ?
Mn1 N3 2.1588(13) . ?
Mn1 O5 2.2507(13) . ?
O1 C8 1.385(2) . ?
O1 C1 1.385(2) . ?
C1 N1 1.343(2) . ?
C1 C2 1.385(2) . ?
C34 O5 1.439(2) . ?
C34 C33 1.518(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C19 C20 1.389(2) . ?
C19 C24 1.389(2) . ?
C19 N3 1.398(2) . ?
N1 C7 1.402(2) . ?
C2 C3 1.388(2) . ?
C2 H2 0.9500 . ?
C33 C32 1.525(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C29 C30 1.392(2) . ?
C29 C28 1.395(2) . ?
C29 H29 0.9500 . ?
C28 C27 1.401(2) . ?
C28 H28 0.9500 . ?
N2 C3 1.334(2) . ?
N2 C13 1.401(2) . ?
O2 C3 1.3838(19) . ?
O2 C14 1.385(2) . ?
N3 C4 1.331(2) . ?
O3 C4 1.3805(19) . ?
O3 C20 1.386(2) . ?
C32 C31 1.511(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C4 C5 1.391(2) . ?
C31 O5 1.446(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
N4 C6 1.3380(19) . ?
N4 C25 1.406(2) . ?
O4 C6 1.3767(19) . ?
O4 C26 1.3846(18) . ?
C12 C7 1.388(2) . ?
C12 C11 1.394(2) . ?
C12 H12 0.9500 . ?
C6 C5 1.391(2) . ?
C5 H5 0.9500 . ?
C9 C8 1.371(2) . ?
C9 C10 1.397(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C8 C7 1.391(2) . ?
C11 H11 0.9500 . ?
C18 C13 1.387(2) . ?
C18 C17 1.393(2) . ?
C18 H18 0.9500 . ?
C15 C14 1.373(2) . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C14 C13 1.389(2) . ?
C17 C16 1.391(3) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C24 C23 1.389(2) . ?
C24 H24 0.9500 . ?
C21 C20 1.372(2) . ?
C21 C22 1.394(2) . ?
C21 H21 0.9500 . ?
C23 C22 1.395(2) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C25 C26 1.389(2) . ?
C25 C30 1.390(2) . ?
C26 C27 1.371(2) . ?
C27 H27 0.9500 . ?
C30 H30 0.9500 . ?
O8 C42 1.420(6) . ?
O8 C39 1.435(10) . ?
C39 C40 1.531(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.534(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.525(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
O6 C35 1.409(10) . ?
O6 C38 1.420(10) . ?
C35 C36 1.530(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.523(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.528(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

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
N4 Mn1 N1 120.90(6) . . ?
N4 Mn1 N2 104.74(5) . . ?
N1 Mn1 N2 85.82(5) . . ?
N4 Mn1 N3 86.20(5) . . ?
N1 Mn1 N3 98.52(5) . . ?
N2 Mn1 N3 164.14(5) . . ?
N4 Mn1 O5 113.73(5) . . ?
N1 Mn1 O5 125.30(5) . . ?
N2 Mn1 O5 83.19(5) . . ?
N3 Mn1 O5 81.87(5) . . ?
C8 O1 C1 105.49(12) . . ?
N1 C1 C2 129.89(15) . . ?
N1 C1 O1 112.36(14) . . ?
C2 C1 O1 117.75(14) . . ?
O5 C34 C33 106.89(16) . . ?
O5 C34 H34A 110.3 . . ?
C33 C34 H34A 110.3 . . ?
O5 C34 H34B 110.3 . . ?
C33 C34 H34B 110.3 . . ?
H34A C34 H34B 108.6 . . ?
C20 C19 C24 119.87(15) . . ?
C20 C19 N3 108.31(14) . . ?
C24 C19 N3 131.81(15) . . ?
C1 N1 C7 105.50(13) . . ?
C1 N1 Mn1 124.22(11) . . ?
C7 N1 Mn1 129.96(10) . . ?
C1 C2 C3 121.73(15) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C34 C33 C32 105.37(16) . . ?
C34 C33 H33A 110.7 . . ?
C32 C33 H33A 110.7 . . ?
C34 C33 H33B 110.7 . . ?
C32 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C30 C29 C28 121.93(15) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C28 C27 121.23(16) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C3 N2 C13 105.82(13) . . ?
C3 N2 Mn1 123.74(11) . . ?
C13 N2 Mn1 127.38(10) . . ?
C3 O2 C14 105.41(12) . . ?
C4 N3 C19 105.81(13) . . ?
C4 N3 Mn1 125.49(11) . . ?
C19 N3 Mn1 127.72(11) . . ?
C4 O3 C20 105.17(12) . . ?
N2 C3 O2 112.42(14) . . ?
N2 C3 C2 129.71(15) . . ?
O2 C3 C2 117.87(14) . . ?
C31 C32 C33 102.88(15) . . ?
C31 C32 H32A 111.2 . . ?
C33 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
C33 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
N3 C4 O3 112.68(14) . . ?
N3 C4 C5 129.54(14) . . ?
O3 C4 C5 117.77(14) . . ?
O5 C31 C32 104.69(15) . . ?
O5 C31 H31A 110.8 . . ?
C32 C31 H31A 110.8 . . ?
O5 C31 H31B 110.8 . . ?
C32 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
C6 N4 C25 105.17(13) . . ?
C6 N4 Mn1 125.64(11) . . ?
C25 N4 Mn1 129.18(10) . . ?
C6 O4 C26 105.58(12) . . ?
C7 C12 C11 117.31(16) . . ?
C7 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
N4 C6 O4 112.80(13) . . ?
N4 C6 C5 130.12(15) . . ?
O4 C6 C5 117.07(13) . . ?
C6 C5 C4 121.93(14) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C34 O5 C31 107.07(14) . . ?
C34 O5 Mn1 123.73(11) . . ?
C31 O5 Mn1 129.19(10) . . ?
C8 C9 C10 115.86(16) . . ?
C8 C9 H9 122.1 . . ?
C10 C9 H9 122.1 . . ?
C11 C10 C9 121.26(16) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C9 C8 O1 127.87(15) . . ?
C9 C8 C7 124.12(16) . . ?
O1 C8 C7 108.00(14) . . ?
C10 C11 C12 121.75(17) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C12 C7 C8 119.70(15) . . ?
C12 C7 N1 131.66(15) . . ?
C8 C7 N1 108.61(14) . . ?
C13 C18 C17 117.23(16) . . ?
C13 C18 H18 121.4 . . ?
C17 C18 H18 121.4 . . ?
C14 C15 C16 116.18(16) . . ?
C14 C15 H15 121.9 . . ?
C16 C15 H15 121.9 . . ?
C15 C14 O2 128.47(15) . . ?
C15 C14 C13 123.55(16) . . ?
O2 C14 C13 107.99(14) . . ?
C16 C17 C18 121.54(17) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C15 C16 C17 121.40(17) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C13 C14 120.10(16) . . ?
C18 C13 N2 131.54(15) . . ?
C14 C13 N2 108.36(14) . . ?
C23 C24 C19 117.18(15) . . ?
C23 C24 H24 121.4 . . ?
C19 C24 H24 121.4 . . ?
C20 C21 C22 115.94(15) . . ?
C20 C21 H21 122.0 . . ?
C22 C21 H21 122.0 . . ?
C21 C20 O3 127.95(15) . . ?
C21 C20 C19 124.02(16) . . ?
O3 C20 C19 108.03(14) . . ?
C24 C23 C22 121.89(16) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C21 C22 C23 121.09(16) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C26 C25 C30 119.93(15) . . ?
C26 C25 N4 108.60(13) . . ?
C30 C25 N4 131.42(15) . . ?
C27 C26 O4 127.73(14) . . ?
C27 C26 C25 124.38(15) . . ?
O4 C26 C25 107.83(13) . . ?
C26 C27 C28 115.50(15) . . ?
C26 C27 H27 122.2 . . ?
C28 C27 H27 122.2 . . ?
C25 C30 C29 116.99(15) . . ?
C25 C30 H30 121.5 . . ?
C29 C30 H30 121.5 . . ?
C42 O8 C39 105.0(5) . . ?
O8 C39 C40 106.5(7) . . ?
O8 C39 H39A 110.4 . . ?
C40 C39 H39A 110.4 . . ?
O8 C39 H39B 110.4 . . ?
C40 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
C39 C40 C41 103.7(6) . . ?
C39 C40 H40A 111.0 . . ?
C41 C40 H40A 111.0 . . ?
C39 C40 H40B 111.0 . . ?
C41 C40 H40B 111.0 . . ?
H40A C40 H40B 109.0 . . ?
C42 C41 C40 103.3(6) . . ?
C42 C41 H41A 111.1 . . ?
C40 C41 H41A 111.1 . . ?
C42 C41 H41B 111.1 . . ?
C40 C41 H41B 111.1 . . ?
H41A C41 H41B 109.1 . . ?
O8 C42 C41 104.6(5) . . ?
O8 C42 H42A 110.8 . . ?
C41 C42 H42A 110.8 . . ?
O8 C42 H42B 110.8 . . ?
C41 C42 H42B 110.8 . . ?
H42A C42 H42B 108.9 . . ?
C35 O6 C38 110.7(3) . . ?
O6 C35 C36 106.5(8) . . ?
O6 C35 H35A 110.4 . . ?
C36 C35 H35A 110.4 . . ?
O6 C35 H35B 110.4 . . ?
C36 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C37 C36 C35 102.7(10) . . ?
C37 C36 H36A 111.2 . . ?
C35 C36 H36A 111.2 . . ?
C37 C36 H36B 111.2 . . ?
C35 C36 H36B 111.2 . . ?
H36A C36 H36B 109.1 . . ?
C36 C37 C38 101.5(10) . . ?
C36 C37 H37A 111.5 . . ?
C38 C37 H37A 111.5 . . ?
C36 C37 H37B 111.5 . . ?
C38 C37 H37B 111.5 . . ?
H37A C37 H37B 109.3 . . ?
O6 C38 C37 106.9(8) . . ?
O6 C38 H38A 110.3 . . ?
C37 C38 H38A 110.3 . . ?
O6 C38 H38B 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 O1 C1 N1 -1.88(18) . . . . ?
C8 O1 C1 C2 177.62(15) . . . . ?
C2 C1 N1 C7 -177.71(17) . . . . ?
O1 C1 N1 C7 1.71(18) . . . . ?
C2 C1 N1 Mn1 8.2(2) . . . . ?
O1 C1 N1 Mn1 -172.42(10) . . . . ?
N1 C1 C2 C3 7.1(3) . . . . ?
O1 C1 C2 C3 -172.28(15) . . . . ?
O5 C34 C33 C32 1.2(2) . . . . ?
C30 C29 C28 C27 0.7(3) . . . . ?
C20 C19 N3 C4 -0.25(18) . . . . ?
C24 C19 N3 C4 178.54(18) . . . . ?
C20 C19 N3 Mn1 -169.34(11) . . . . ?
C24 C19 N3 Mn1 9.5(3) . . . . ?
C13 N2 C3 O2 0.32(18) . . . . ?
Mn1 N2 C3 O2 161.78(10) . . . . ?
C13 N2 C3 C2 -179.34(17) . . . . ?
Mn1 N2 C3 C2 -17.9(3) . . . . ?
C14 O2 C3 N2 -0.70(18) . . . . ?
C14 O2 C3 C2 179.01(15) . . . . ?
C1 C2 C3 N2 -1.6(3) . . . . ?
C1 C2 C3 O2 178.78(15) . . . . ?
C34 C33 C32 C31 19.8(2) . . . . ?
C19 N3 C4 O3 0.11(18) . . . . ?
Mn1 N3 C4 O3 169.52(10) . . . . ?
C19 N3 C4 C5 -179.01(17) . . . . ?
Mn1 N3 C4 C5 -9.6(3) . . . . ?
C20 O3 C4 N3 0.07(18) . . . . ?
C20 O3 C4 C5 179.31(14) . . . . ?
C33 C32 C31 O5 -34.07(19) . . . . ?
C25 N4 C6 O4 1.69(17) . . . . ?
Mn1 N4 C6 O4 -179.42(9) . . . . ?
C25 N4 C6 C5 -177.23(17) . . . . ?
Mn1 N4 C6 C5 1.7(2) . . . . ?
C26 O4 C6 N4 -1.67(17) . . . . ?
C26 O4 C6 C5 177.40(14) . . . . ?
N4 C6 C5 C4 4.5(3) . . . . ?
O4 C6 C5 C4 -174.38(14) . . . . ?
N3 C4 C5 C6 0.0(3) . . . . ?
O3 C4 C5 C6 -179.08(14) . . . . ?
C33 C34 O5 C31 -23.2(2) . . . . ?
C33 C34 O5 Mn1 155.51(13) . . . . ?
C32 C31 O5 C34 36.26(18) . . . . ?
C32 C31 O5 Mn1 -142.37(12) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C10 C9 C8 O1 177.68(16) . . . . ?
C10 C9 C8 C7 -0.8(3) . . . . ?
C1 O1 C8 C9 -177.40(17) . . . . ?
C1 O1 C8 C7 1.24(17) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C7 C12 C11 C10 -1.0(3) . . . . ?
C11 C12 C7 C8 0.9(2) . . . . ?
C11 C12 C7 N1 -177.18(16) . . . . ?
C9 C8 C7 C12 -0.1(3) . . . . ?
O1 C8 C7 C12 -178.76(14) . . . . ?
C9 C8 C7 N1 178.45(16) . . . . ?
O1 C8 C7 N1 -0.26(18) . . . . ?
C1 N1 C7 C12 177.39(17) . . . . ?
Mn1 N1 C7 C12 -8.9(3) . . . . ?
C1 N1 C7 C8 -0.87(18) . . . . ?
Mn1 N1 C7 C8 172.80(11) . . . . ?
C16 C15 C14 O2 -179.80(16) . . . . ?
C16 C15 C14 C13 0.8(3) . . . . ?
C3 O2 C14 C15 -178.72(18) . . . . ?
C3 O2 C14 C13 0.78(17) . . . . ?
C13 C18 C17 C16 0.4(3) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C18 C17 C16 C15 -0.5(3) . . . . ?
C17 C18 C13 C14 0.2(2) . . . . ?
C17 C18 C13 N2 -179.49(17) . . . . ?
C15 C14 C13 C18 -0.9(3) . . . . ?
O2 C14 C13 C18 179.62(15) . . . . ?
C15 C14 C13 N2 178.91(16) . . . . ?
O2 C14 C13 N2 -0.62(18) . . . . ?
C3 N2 C13 C18 179.92(18) . . . . ?
Mn1 N2 C13 C18 19.4(3) . . . . ?
C3 N2 C13 C14 0.19(18) . . . . ?
Mn1 N2 C13 C14 -160.37(11) . . . . ?
C20 C19 C24 C23 -0.1(3) . . . . ?
N3 C19 C24 C23 -178.78(17) . . . . ?
C22 C21 C20 O3 178.37(16) . . . . ?
C22 C21 C20 C19 -1.0(3) . . . . ?
C4 O3 C20 C21 -179.70(17) . . . . ?
C4 O3 C20 C19 -0.22(17) . . . . ?
C24 C19 C20 C21 0.8(3) . . . . ?
N3 C19 C20 C21 179.80(16) . . . . ?
C24 C19 C20 O3 -178.67(15) . . . . ?
N3 C19 C20 O3 0.30(18) . . . . ?
C19 C24 C23 C22 -0.4(3) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C24 C23 C22 C21 0.2(3) . . . . ?
C6 N4 C25 C26 -1.05(17) . . . . ?
Mn1 N4 C25 C26 -179.88(10) . . . . ?
C6 N4 C25 C30 176.31(17) . . . . ?
Mn1 N4 C25 C30 -2.5(3) . . . . ?
C6 O4 C26 C27 -176.39(16) . . . . ?
C6 O4 C26 C25 0.91(16) . . . . ?
C30 C25 C26 C27 -0.2(2) . . . . ?
N4 C25 C26 C27 177.48(15) . . . . ?
C30 C25 C26 O4 -177.64(14) . . . . ?
N4 C25 C26 O4 0.07(17) . . . . ?
O4 C26 C27 C28 175.96(15) . . . . ?
C25 C26 C27 C28 -0.9(2) . . . . ?
C29 C28 C27 C26 0.7(2) . . . . ?
C26 C25 C30 C29 1.6(2) . . . . ?
N4 C25 C30 C29 -175.50(16) . . . . ?
C28 C29 C30 C25 -1.9(2) . . . . ?
C42 O8 C39 C40 -35.3(9) . . . . ?
O8 C39 C40 C41 14.0(13) . . . . ?
C39 C40 C41 C42 10.6(12) . . . . ?
C39 O8 C42 C41 42.3(5) . . . . ?
C40 C41 C42 O8 -32.3(9) . . . . ?
C38 O6 C35 C36 9.7(18) . . . . ?
O6 C35 C36 C37 -27.7(11) . . . . ?
C35 C36 C37 C38 33.4(4) . . . . ?
C35 O6 C38 C37 12.4(19) . . . . ?
C36 C37 C38 O6 -28.9(12) . . . . ?

_refine_diff_density_max         0.301
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2095989'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2021-11-01 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         'C34 H26 Mn N4 O4, 2(C4 H8 O)'
_chemical_formula_sum            'C42 H42 Mn N4 O6'
_chemical_formula_weight         753.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.886(2)
_cell_length_b                   12.349(2)
_cell_length_c                   14.910(3)
_cell_angle_alpha                88.59(2)
_cell_angle_beta                 88.40(2)
_cell_angle_gamma                87.21(2)
_cell_volume                     1816.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9197
_cell_measurement_theta_min      2.445
_cell_measurement_theta_max      27.815

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             790
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    0.419
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89253
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.367
_diffrn_reflns_theta_max         28.402
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9072
_reflns_number_gt                7594
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0226P)²+1.2719P] 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         9072
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0753
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.48467(2) 0.28008(2) 0.22439(2) 0.01495(6) Uani 1 1 d . . . . .
O1 O 0.35603(10) 0.02539(8) 0.40103(7) 0.0212(2) Uani 1 1 d . . . . .
O2 O 0.77769(10) 0.18271(9) 0.41830(7) 0.0209(2) Uani 1 1 d . . . . .
O3 O 0.27696(11) 0.57966(8) 0.15436(7) 0.0209(2) Uani 1 1 d . . . . .
O4 O 0.44632(11) 0.32921(8) -0.05789(7) 0.0213(2) Uani 1 1 d . . . . .
O5 O -0.06292(13) 0.67204(10) 0.13478(9) 0.0352(3) Uani 1 1 d . . . . .
O6 O 0.12958(12) 0.21954(9) 0.60939(8) 0.0313(3) Uani 1 1 d . . . . .
N1 N 0.38222(12) 0.15693(9) 0.29475(8) 0.0164(2) Uani 1 1 d . . . . .
N2 N 0.65697(12) 0.25417(9) 0.30299(8) 0.0169(2) Uani 1 1 d . . . . .
N3 N 0.38711(12) 0.43581(9) 0.22047(8) 0.0154(2) Uani 1 1 d . . . . .
N4 N 0.49569(12) 0.27410(9) 0.08344(8) 0.0166(2) Uani 1 1 d . . . . .
C1 C 0.43930(14) 0.10098(11) 0.36309(9) 0.0175(3) Uani 1 1 d . . . . .
C2 C 0.56526(15) 0.10859(12) 0.40096(10) 0.0200(3) Uani 1 1 d . . . . .
H2 H 0.587750 0.061172 0.450008 0.024 Uiso 1 1 calc R U . . .
C3 C 0.66002(14) 0.18151(11) 0.37117(9) 0.0177(3) Uani 1 1 d . . . . .
C4 C 0.34656(14) 0.48179(11) 0.14293(10) 0.0172(3) Uani 1 1 d . . . . .
C5 C 0.36255(15) 0.44617(12) 0.05546(10) 0.0192(3) Uani 1 1 d . . . . .
H5 H 0.322140 0.489420 0.008933 0.023 Uiso 1 1 calc R U . . .
C6 C 0.43406(14) 0.35119(12) 0.03208(9) 0.0178(3) Uani 1 1 d . . . . .
C7 C 0.23746(15) 0.03548(12) 0.35360(10) 0.0198(3) Uani 1 1 d . . . . .
C8 C 0.25275(14) 0.11578(11) 0.28792(9) 0.0166(3) Uani 1 1 d . . . . .
C9 C 0.14971(15) 0.14167(12) 0.22823(10) 0.0196(3) Uani 1 1 d . . . . .
C10 C 0.03403(16) 0.08203(13) 0.23951(11) 0.0251(3) Uani 1 1 d . . . . .
H10 H -0.038536 0.096409 0.199814 0.030 Uiso 1 1 calc R U . . .
C11 C 0.02013(17) 0.00228(13) 0.30640(12) 0.0290(4) Uani 1 1 d . . . . .
H11 H -0.061158 -0.035674 0.311238 0.035 Uiso 1 1 calc R U . . .
C12 C 0.12315(16) -0.02280(12) 0.36628(11) 0.0262(3) Uani 1 1 d . . . . .
H12 H 0.115081 -0.076412 0.412660 0.031 Uiso 1 1 calc R U . . .
C13 C 0.16299(16) 0.22729(13) 0.15593(11) 0.0247(3) Uani 1 1 d . . . . .
H13A H 0.230861 0.202513 0.110859 0.037 Uiso 1 1 calc R U . . .
H13B H 0.191317 0.294252 0.182213 0.037 Uiso 1 1 calc R U . . .
H13C H 0.075477 0.241077 0.127455 0.037 Uiso 1 1 calc R U . . .
C14 C 0.77933(14) 0.30734(11) 0.30613(10) 0.0179(3) Uani 1 1 d . . . . .
C15 C 0.85220(15) 0.26308(12) 0.37737(10) 0.0205(3) Uani 1 1 d . . . . .
C16 C 0.97602(15) 0.29675(14) 0.40208(11) 0.0263(3) Uani 1 1 d . . . . .
H16 H 1.023289 0.265117 0.451558 0.032 Uiso 1 1 calc R U . . .
C17 C 1.02682(16) 0.38039(14) 0.34936(11) 0.0290(4) Uani 1 1 d . . . . .
H17 H 1.111792 0.407637 0.363252 0.035 Uiso 1 1 calc R U . . .
C18 C 0.95660(16) 0.42566(13) 0.27643(11) 0.0260(3) Uani 1 1 d . . . . .
H18 H 0.996042 0.482201 0.241879 0.031 Uiso 1 1 calc R U . . .
C19 C 0.83042(15) 0.39084(12) 0.25243(10) 0.0207(3) Uani 1 1 d . . . . .
C20 C 0.75458(16) 0.44019(13) 0.17420(11) 0.0258(3) Uani 1 1 d . . . . .
H20A H 0.806964 0.497776 0.145925 0.039 Uiso 1 1 calc R U . . .
H20B H 0.666417 0.470773 0.195369 0.039 Uiso 1 1 calc R U . . .
H20C H 0.740965 0.384183 0.130339 0.039 Uiso 1 1 calc R U . . .
C21 C 0.34074(13) 0.50843(11) 0.28723(9) 0.0161(3) Uani 1 1 d . . . . .
C22 C 0.34935(14) 0.50199(11) 0.38043(10) 0.0180(3) Uani 1 1 d . . . . .
C23 C 0.28496(16) 0.58769(13) 0.42675(10) 0.0231(3) Uani 1 1 d . . . . .
H23 H 0.287551 0.586637 0.490411 0.028 Uiso 1 1 calc R U . . .
C24 C 0.21706(17) 0.67472(13) 0.38352(11) 0.0279(3) Uani 1 1 d . . . . .
H24 H 0.175334 0.731088 0.418366 0.033 Uiso 1 1 calc R U . . .
C25 C 0.20894(17) 0.68102(13) 0.29071(11) 0.0261(3) Uani 1 1 d . . . . .
H25 H 0.162973 0.739887 0.260387 0.031 Uiso 1 1 calc R U . . .
C26 C 0.27223(15) 0.59587(12) 0.24581(10) 0.0198(3) Uani 1 1 d . . . . .
C27 C 0.41998(16) 0.40684(12) 0.42674(10) 0.0231(3) Uani 1 1 d . . . . .
H27A H 0.375404 0.340350 0.412799 0.035 Uiso 1 1 calc R U . . .
H27B H 0.415771 0.417099 0.491747 0.035 Uiso 1 1 calc R U . . .
H27C H 0.514906 0.400938 0.405929 0.035 Uiso 1 1 calc R U . . .
C28 C 0.55259(14) 0.19719(12) 0.02351(10) 0.0183(3) Uani 1 1 d . . . . .
C29 C 0.62957(15) 0.10112(12) 0.03875(11) 0.0216(3) Uani 1 1 d . . . . .
C30 C 0.67248(16) 0.04558(13) -0.03819(12) 0.0269(3) Uani 1 1 d . . . . .
H30 H 0.724560 -0.020665 -0.031388 0.032 Uiso 1 1 calc R U . . .
C31 C 0.64212(17) 0.08325(14) -0.12458(12) 0.0297(4) Uani 1 1 d . . . . .
H31 H 0.675157 0.042725 -0.174610 0.036 Uiso 1 1 calc R U . . .
C32 C 0.56476(16) 0.17857(14) -0.13922(11) 0.0266(3) Uani 1 1 d . . . . .
H32 H 0.542935 0.204906 -0.197705 0.032 Uiso 1 1 calc R U . . .
C33 C 0.52187(15) 0.23227(12) -0.06280(10) 0.0212(3) Uani 1 1 d . . . . .
C34 C 0.66555(16) 0.06157(13) 0.13143(11) 0.0258(3) Uani 1 1 d . . . . .
H34A H 0.719392 -0.007011 0.127678 0.039 Uiso 1 1 calc R U . . .
H34B H 0.582440 0.050246 0.167085 0.039 Uiso 1 1 calc R U . . .
H34C H 0.718319 0.115635 0.160050 0.039 Uiso 1 1 calc R U . . .
C35 C 0.00285(17) 0.64930(13) 0.05072(11) 0.0274(3) Uani 1 1 d . . . . .
H35A H -0.064317 0.639140 0.004003 0.033 Uiso 1 1 calc R U . . .
H35B H 0.063061 0.583077 0.055370 0.033 Uiso 1 1 calc R U . . .
C36 C 0.08449(16) 0.74855(13) 0.02881(11) 0.0249(3) Uani 1 1 d . . . . .
H36A H 0.097632 0.759217 -0.036824 0.030 Uiso 1 1 calc R U . . .
H36B H 0.174096 0.742146 0.057007 0.030 Uiso 1 1 calc R U . . .
C37 C -0.00462(18) 0.84154(14) 0.06918(13) 0.0321(4) Uani 1 1 d . . . . .
H37A H 0.049488 0.888378 0.105755 0.039 Uiso 1 1 calc R U . . .
H37B H -0.048992 0.886484 0.021497 0.039 Uiso 1 1 calc R U . . .
C38 C -0.1095(2) 0.78311(15) 0.12769(14) 0.0391(4) Uani 1 1 d . . . . .
H38A H -0.117710 0.815310 0.187869 0.047 Uiso 1 1 calc R U . . .
H38B H -0.199284 0.789374 0.099732 0.047 Uiso 1 1 calc R U . . .
C39 C 0.16628(19) 0.32412(14) 0.63679(13) 0.0348(4) Uani 1 1 d . . . . .
H39A H 0.103586 0.351350 0.684973 0.042 Uiso 1 1 calc R U . . .
H39B H 0.163070 0.376578 0.585516 0.042 Uiso 1 1 calc R U . . .
C40 C 0.3104(2) 0.30893(16) 0.67096(13) 0.0374(4) Uani 1 1 d . . . . .
H40A H 0.310257 0.306194 0.737378 0.045 Uiso 1 1 calc R U . . .
H40B H 0.366874 0.368524 0.648872 0.045 Uiso 1 1 calc R U . . .
C41 C 0.3621(2) 0.20044(19) 0.63247(15) 0.0474(5) Uani 1 1 d . . . . .
H41A H 0.448422 0.208235 0.598172 0.057 Uiso 1 1 calc R U . . .
H41B H 0.376107 0.144984 0.680828 0.057 Uiso 1 1 calc R U . . .
C42 C 0.25056(18) 0.17044(14) 0.57158(12) 0.0316(4) Uani 1 1 d . . . . .
H42A H 0.267289 0.198590 0.509718 0.038 Uiso 1 1 calc R U . . .
H42B H 0.244577 0.090720 0.570011 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N2 2.1017(13) . ?
Mn1 N4 2.1043(13) . ?
Mn1 N3 2.1093(12) . ?
Mn1 N1 2.1098(13) . ?
O1 C1 1.3755(17) . ?
O1 C7 1.3847(18) . ?
O2 C3 1.3766(17) . ?
O2 C15 1.3842(19) . ?
O3 C4 1.3733(17) . ?
O3 C26 1.3823(18) . ?
O4 C6 1.3761(17) . ?
O4 C33 1.3822(18) . ?
O5 C35 1.423(2) . ?
O5 C38 1.428(2) . ?
O6 C42 1.423(2) . ?
O6 C39 1.430(2) . ?
N1 C1 1.3393(18) . ?
N1 C8 1.4071(18) . ?
N2 C3 1.3392(18) . ?
N2 C14 1.4067(18) . ?
N3 C4 1.3383(18) . ?
N3 C21 1.4084(18) . ?
N4 C6 1.3408(19) . ?
N4 C28 1.4066(18) . ?
C1 C2 1.390(2) . ?
C2 C3 1.387(2) . ?
C4 C5 1.389(2) . ?
C5 C6 1.387(2) . ?
C7 C12 1.375(2) . ?
C7 C8 1.387(2) . ?
C8 C9 1.392(2) . ?
C9 C10 1.394(2) . ?
C9 C13 1.499(2) . ?
C10 C11 1.393(2) . ?
C11 C12 1.392(2) . ?
C14 C15 1.386(2) . ?
C14 C19 1.395(2) . ?
C15 C16 1.374(2) . ?
C16 C17 1.388(2) . ?
C17 C18 1.397(2) . ?
C18 C19 1.398(2) . ?
C19 C20 1.505(2) . ?
C21 C26 1.388(2) . ?
C21 C22 1.395(2) . ?
C22 C23 1.396(2) . ?
C22 C27 1.501(2) . ?
C23 C24 1.393(2) . ?
C24 C25 1.388(2) . ?
C25 C26 1.376(2) . ?
C28 C33 1.385(2) . ?
C28 C29 1.395(2) . ?
C29 C30 1.396(2) . ?
C29 C34 1.501(2) . ?
C30 C31 1.394(3) . ?
C31 C32 1.388(2) . ?
C32 C33 1.379(2) . ?
C35 C36 1.524(2) . ?
C36 C37 1.537(2) . ?
C37 C38 1.532(3) . ?
C39 C40 1.528(3) . ?
C40 C41 1.530(3) . ?
C41 C42 1.513(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mn1 N4 122.00(5) . . ?
N2 Mn1 N3 118.73(5) . . ?
N4 Mn1 N3 91.98(5) . . ?
N2 Mn1 N1 92.00(5) . . ?
N4 Mn1 N1 117.76(5) . . ?
N3 Mn1 N1 116.81(5) . . ?
C1 O1 C7 105.61(11) . . ?
C3 O2 C15 105.56(11) . . ?
C4 O3 C26 105.64(11) . . ?
C6 O4 C33 105.51(11) . . ?
C35 O5 C38 105.11(13) . . ?
C42 O6 C39 105.13(13) . . ?
C1 N1 C8 105.23(12) . . ?
C1 N1 Mn1 121.40(10) . . ?
C8 N1 Mn1 133.36(9) . . ?
C3 N2 C14 105.62(12) . . ?
C3 N2 Mn1 121.50(10) . . ?
C14 N2 Mn1 132.60(10) . . ?
C4 N3 C21 105.26(11) . . ?
C4 N3 Mn1 121.10(10) . . ?
C21 N3 Mn1 133.46(9) . . ?
C6 N4 C28 105.63(12) . . ?
C6 N4 Mn1 121.29(10) . . ?
C28 N4 Mn1 132.96(10) . . ?
N1 C1 O1 112.71(12) . . ?
N1 C1 C2 130.59(13) . . ?
O1 C1 C2 116.69(13) . . ?
C3 C2 C1 123.71(13) . . ?
N2 C3 O2 112.44(12) . . ?
N2 C3 C2 130.72(13) . . ?
O2 C3 C2 116.83(13) . . ?
N3 C4 O3 112.75(12) . . ?
N3 C4 C5 130.67(13) . . ?
O3 C4 C5 116.57(12) . . ?
C6 C5 C4 123.83(13) . . ?
N4 C6 O4 112.38(12) . . ?
N4 C6 C5 130.53(13) . . ?
O4 C6 C5 117.09(13) . . ?
C12 C7 O1 127.71(14) . . ?
C12 C7 C8 124.33(14) . . ?
O1 C7 C8 107.95(12) . . ?
C7 C8 C9 120.60(13) . . ?
C7 C8 N1 108.49(12) . . ?
C9 C8 N1 130.90(13) . . ?
C8 C9 C10 115.64(14) . . ?
C8 C9 C13 122.12(13) . . ?
C10 C9 C13 122.24(14) . . ?
C11 C10 C9 122.91(15) . . ?
C12 C11 C10 121.21(15) . . ?
C7 C12 C11 115.30(15) . . ?
C15 C14 C19 120.82(13) . . ?
C15 C14 N2 108.12(13) . . ?
C19 C14 N2 131.07(13) . . ?
C16 C15 O2 127.30(14) . . ?
C16 C15 C14 124.44(15) . . ?
O2 C15 C14 108.26(12) . . ?
C15 C16 C17 115.00(15) . . ?
C16 C17 C18 121.89(15) . . ?
C17 C18 C19 122.41(15) . . ?
C14 C19 C18 115.44(14) . . ?
C14 C19 C20 122.24(13) . . ?
C18 C19 C20 122.32(14) . . ?
C26 C21 C22 120.57(13) . . ?
C26 C21 N3 108.26(12) . . ?
C22 C21 N3 131.11(13) . . ?
C21 C22 C23 115.56(13) . . ?
C21 C22 C27 121.46(13) . . ?
C23 C22 C27 122.96(13) . . ?
C24 C23 C22 122.74(14) . . ?
C25 C24 C23 121.55(15) . . ?
C26 C25 C24 115.18(14) . . ?
C25 C26 O3 127.51(14) . . ?
C25 C26 C21 124.39(14) . . ?
O3 C26 C21 108.08(12) . . ?
C33 C28 C29 120.93(14) . . ?
C33 C28 N4 107.99(13) . . ?
C29 C28 N4 131.07(14) . . ?
C28 C29 C30 115.34(15) . . ?
C28 C29 C34 122.15(14) . . ?
C30 C29 C34 122.50(14) . . ?
C31 C30 C29 122.78(15) . . ?
C32 C31 C30 121.57(15) . . ?
C33 C32 C31 115.20(15) . . ?
C32 C33 O4 127.32(14) . . ?
C32 C33 C28 124.17(15) . . ?
O4 C33 C28 108.49(13) . . ?
O5 C35 C36 104.64(13) . . ?
C35 C36 C37 102.90(13) . . ?
C38 C37 C36 103.70(14) . . ?
O5 C38 C37 106.86(15) . . ?
O6 C39 C40 106.06(14) . . ?
C39 C40 C41 103.87(15) . . ?
C42 C41 C40 103.89(16) . . ?
O6 C42 C41 105.23(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 O1 0.43(15) . . . . ?
Mn1 N1 C1 O1 179.17(8) . . . . ?
C8 N1 C1 C2 -178.63(15) . . . . ?
Mn1 N1 C1 C2 0.1(2) . . . . ?
C7 O1 C1 N1 -0.67(15) . . . . ?
C7 O1 C1 C2 178.54(13) . . . . ?
N1 C1 C2 C3 -0.2(3) . . . . ?
O1 C1 C2 C3 -179.20(13) . . . . ?
C14 N2 C3 O2 -0.76(15) . . . . ?
Mn1 N2 C3 O2 -175.36(8) . . . . ?
C14 N2 C3 C2 178.52(15) . . . . ?
Mn1 N2 C3 C2 3.9(2) . . . . ?
C15 O2 C3 N2 1.01(15) . . . . ?
C15 O2 C3 C2 -178.38(12) . . . . ?
C1 C2 C3 N2 -2.2(3) . . . . ?
C1 C2 C3 O2 177.03(13) . . . . ?
C21 N3 C4 O3 0.09(15) . . . . ?
Mn1 N3 C4 O3 175.78(8) . . . . ?
C21 N3 C4 C5 -179.23(15) . . . . ?
Mn1 N3 C4 C5 -3.5(2) . . . . ?
C26 O3 C4 N3 -0.63(15) . . . . ?
C26 O3 C4 C5 178.79(12) . . . . ?
N3 C4 C5 C6 -3.0(3) . . . . ?
O3 C4 C5 C6 177.70(13) . . . . ?
C28 N4 C6 O4 0.38(15) . . . . ?
Mn1 N4 C6 O4 -176.28(8) . . . . ?
C28 N4 C6 C5 -179.60(15) . . . . ?
Mn1 N4 C6 C5 3.7(2) . . . . ?
C33 O4 C6 N4 -0.58(15) . . . . ?
C33 O4 C6 C5 179.41(12) . . . . ?
C4 C5 C6 N4 2.9(3) . . . . ?
C4 C5 C6 O4 -177.08(13) . . . . ?
C1 O1 C7 C12 179.90(15) . . . . ?
C1 O1 C7 C8 0.62(15) . . . . ?
C12 C7 C8 C9 -0.9(2) . . . . ?
O1 C7 C8 C9 178.43(12) . . . . ?
C12 C7 C8 N1 -179.70(14) . . . . ?
O1 C7 C8 N1 -0.38(15) . . . . ?
C1 N1 C8 C7 -0.02(15) . . . . ?
Mn1 N1 C8 C7 -178.54(10) . . . . ?
C1 N1 C8 C9 -178.67(15) . . . . ?
Mn1 N1 C8 C9 2.8(2) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
N1 C8 C9 C10 178.39(14) . . . . ?
C7 C8 C9 C13 -179.49(14) . . . . ?
N1 C8 C9 C13 -1.0(2) . . . . ?
C8 C9 C10 C11 0.7(2) . . . . ?
C13 C9 C10 C11 -179.95(15) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
O1 C7 C12 C11 -177.94(14) . . . . ?
C8 C7 C12 C11 1.2(2) . . . . ?
C10 C11 C12 C7 -0.6(2) . . . . ?
C3 N2 C14 C15 0.20(15) . . . . ?
Mn1 N2 C14 C15 173.95(10) . . . . ?
C3 N2 C14 C19 -179.30(15) . . . . ?
Mn1 N2 C14 C19 -5.6(2) . . . . ?
C3 O2 C15 C16 178.10(15) . . . . ?
C3 O2 C15 C14 -0.83(15) . . . . ?
C19 C14 C15 C16 1.0(2) . . . . ?
N2 C14 C15 C16 -178.56(14) . . . . ?
C19 C14 C15 O2 179.97(12) . . . . ?
N2 C14 C15 O2 0.40(16) . . . . ?
O2 C15 C16 C17 -179.21(14) . . . . ?
C14 C15 C16 C17 -0.4(2) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C15 C14 C19 C18 -0.6(2) . . . . ?
N2 C14 C19 C18 178.82(14) . . . . ?
C15 C14 C19 C20 179.55(14) . . . . ?
N2 C14 C19 C20 -1.0(2) . . . . ?
C17 C18 C19 C14 -0.2(2) . . . . ?
C17 C18 C19 C20 179.62(15) . . . . ?
C4 N3 C21 C26 0.49(15) . . . . ?
Mn1 N3 C21 C26 -174.42(10) . . . . ?
C4 N3 C21 C22 177.74(14) . . . . ?
Mn1 N3 C21 C22 2.8(2) . . . . ?
C26 C21 C22 C23 0.3(2) . . . . ?
N3 C21 C22 C23 -176.71(14) . . . . ?
C26 C21 C22 C27 178.47(14) . . . . ?
N3 C21 C22 C27 1.5(2) . . . . ?
C21 C22 C23 C24 -0.4(2) . . . . ?
C27 C22 C23 C24 -178.60(15) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C24 C25 C26 0.0(2) . . . . ?
C24 C25 C26 O3 178.04(15) . . . . ?
C24 C25 C26 C21 -0.2(2) . . . . ?
C4 O3 C26 C25 -177.53(15) . . . . ?
C4 O3 C26 C21 0.91(15) . . . . ?
C22 C21 C26 C25 0.0(2) . . . . ?
N3 C21 C26 C25 177.62(14) . . . . ?
C22 C21 C26 O3 -178.48(12) . . . . ?
N3 C21 C26 O3 -0.89(16) . . . . ?
C6 N4 C28 C33 -0.03(15) . . . . ?
Mn1 N4 C28 C33 176.07(10) . . . . ?
C6 N4 C28 C29 178.98(15) . . . . ?
Mn1 N4 C28 C29 -4.9(2) . . . . ?
C33 C28 C29 C30 0.5(2) . . . . ?
N4 C28 C29 C30 -178.44(14) . . . . ?
C33 C28 C29 C34 179.43(14) . . . . ?
N4 C28 C29 C34 0.5(2) . . . . ?
C28 C29 C30 C31 0.5(2) . . . . ?
C34 C29 C30 C31 -178.42(15) . . . . ?
C29 C30 C31 C32 -1.0(2) . . . . ?
C30 C31 C32 C33 0.4(2) . . . . ?
C31 C32 C33 O4 178.69(14) . . . . ?
C31 C32 C33 C28 0.7(2) . . . . ?
C6 O4 C33 C32 -177.73(15) . . . . ?
C6 O4 C33 C28 0.53(15) . . . . ?
C29 C28 C33 C32 -1.1(2) . . . . ?
N4 C28 C33 C32 178.01(14) . . . . ?
C29 C28 C33 O4 -179.45(12) . . . . ?
N4 C28 C33 O4 -0.32(15) . . . . ?
C38 O5 C35 C36 42.38(16) . . . . ?
O5 C35 C36 C37 -33.43(16) . . . . ?
C35 C36 C37 C38 12.55(17) . . . . ?
C35 O5 C38 C37 -34.04(19) . . . . ?
C36 C37 C38 O5 12.09(19) . . . . ?
C42 O6 C39 C40 -36.37(18) . . . . ?
O6 C39 C40 C41 17.5(2) . . . . ?
C39 C40 C41 C42 6.4(2) . . . . ?
C39 O6 C42 C41 40.72(18) . . . . ?
C40 C41 C42 O6 -28.5(2) . . . . ?

_refine_diff_density_max         0.371
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2095986'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-08-16 deposited with the CCDC.	2021-11-01 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         'C34 H26 Fe N4 O5, C4 H8 O'
_chemical_formula_sum            'C38 H34 Fe N4 O6'
_chemical_formula_weight         698.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   36.725(3)
_cell_length_b                   8.803(2)
_cell_length_c                   23.004(2)
_cell_angle_alpha                90
_cell_angle_beta                 119.97(2)
_cell_angle_gamma                90
_cell_volume                     6443(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.3465
_cell_measurement_theta_max      25.192

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             2912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.347
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    0.524
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3810
_exptl_absorpt_correction_T_max  0.4293
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88097
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.280
_diffrn_reflns_theta_max         26.043
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6361
_reflns_number_gt                5364
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0233P)²+9.6233P] 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         6361
_refine_ls_number_parameters     487
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_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 0.35681(2) 0.59319(3) 0.52438(2) 0.01358(7) Uani 1 1 d . . . . .
O1 O 0.24223(4) 0.76206(14) 0.36133(6) 0.0212(3) Uani 1 1 d . . . . .
C1 C 0.26761(5) 0.68385(19) 0.42059(8) 0.0175(4) Uani 1 1 d . . . . .
C34 C 0.40999(6) 0.2845(2) 0.55801(11) 0.0311(5) Uani 1 1 d . . . . .
H34A H 0.430110 0.344653 0.597480 0.037 Uiso 1 1 calc R U . . .
H34B H 0.419850 0.282937 0.525059 0.037 Uiso 1 1 calc R U . . .
C19 C 0.39646(5) 0.53398(19) 0.43185(8) 0.0164(3) Uani 1 1 d . . . . .
N1 N 0.30862(4) 0.71355(15) 0.44532(7) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.24817(5) 0.5901(2) 0.44524(9) 0.0198(4) Uani 1 1 d . . . . .
H2 H 0.218797 0.572152 0.419001 0.024 Uiso 1 1 calc R U . . .
C33 C 0.40666(7) 0.1235(2) 0.57903(11) 0.0356(5) Uani 1 1 d . . . . .
H33A H 0.424264 0.111346 0.628257 0.043 Uiso 1 1 calc R U . . .
H33B H 0.415847 0.048663 0.556839 0.043 Uiso 1 1 calc R U . . .
C29 C 0.36673(6) 0.88597(19) 0.72300(9) 0.0191(4) Uani 1 1 d . . . . .
H29 H 0.343517 0.900220 0.729897 0.023 Uiso 1 1 calc R U . . .
C28 C 0.40532(6) 0.95102(19) 0.76810(9) 0.0200(4) Uani 1 1 d . . . . .
H28 H 0.407888 1.007393 0.805186 0.024 Uiso 1 1 calc R U . . .
N2 N 0.31223(4) 0.52630(16) 0.55084(7) 0.0161(3) Uani 1 1 d . . . . .
O2 O 0.24923(4) 0.43526(14) 0.53067(6) 0.0213(3) Uani 1 1 d . . . . .
N3 N 0.40055(4) 0.59810(16) 0.49076(7) 0.0156(3) Uani 1 1 d . . . . .
O3 O 0.46323(4) 0.61339(14) 0.49442(6) 0.0183(3) Uani 1 1 d . . . . .
C3 C 0.27102(5) 0.52178(18) 0.50777(9) 0.0168(4) Uani 1 1 d . . . . .
C32 C 0.36019(7) 0.1016(2) 0.55663(10) 0.0288(4) Uani 1 1 d . . . . .
H32A H 0.350335 -0.000518 0.537020 0.035 Uiso 1 1 calc R U . . .
H32B H 0.355049 0.115477 0.594643 0.035 Uiso 1 1 calc R U . . .
C4 C 0.44041(5) 0.64302(18) 0.52604(8) 0.0157(3) Uani 1 1 d . . . . .
C31 C 0.33865(6) 0.22473(19) 0.50424(9) 0.0224(4) Uani 1 1 d . . . . .
H31A H 0.333081 0.189784 0.459626 0.027 Uiso 1 1 calc R U . . .
H31B H 0.311753 0.255150 0.501029 0.027 Uiso 1 1 calc R U . . .
N4 N 0.40011(4) 0.71816(15) 0.60721(7) 0.0141(3) Uani 1 1 d . . . . .
O4 O 0.46201(4) 0.82704(13) 0.68224(6) 0.0160(2) Uani 1 1 d . . . . .
C12 C 0.34372(6) 0.8978(2) 0.40234(9) 0.0197(4) Uani 1 1 d . . . . .
H12 H 0.371954 0.878695 0.436158 0.024 Uiso 1 1 calc R U . . .
C6 C 0.43986(5) 0.74812(18) 0.62294(8) 0.0149(3) Uani 1 1 d . . . . .
C5 C 0.46098(5) 0.71307(19) 0.58865(9) 0.0172(4) Uani 1 1 d . . . . .
H5 H 0.489970 0.737338 0.608267 0.021 Uiso 1 1 calc R U . . .
O5 O 0.36852(4) 0.34984(13) 0.52842(6) 0.0200(3) Uani 1 1 d . . . . .
C9 C 0.25919(6) 0.9532(2) 0.29931(9) 0.0232(4) Uani 1 1 d . . . . .
H9 H 0.230971 0.970049 0.264954 0.028 Uiso 1 1 calc R U . . .
C10 C 0.29286(6) 1.0314(2) 0.30132(9) 0.0237(4) Uani 1 1 d . . . . .
H10 H 0.287544 1.104712 0.267690 0.028 Uiso 1 1 calc R U . . .
C8 C 0.26942(5) 0.85005(19) 0.35027(9) 0.0184(4) Uani 1 1 d . . . . .
C11 C 0.33413(6) 1.0040(2) 0.35164(9) 0.0221(4) Uani 1 1 d . . . . .
H11 H 0.356305 1.059065 0.351424 0.027 Uiso 1 1 calc R U . . .
C7 C 0.31029(5) 0.82085(19) 0.40141(8) 0.0166(3) Uani 1 1 d . . . . .
C18 C 0.35448(6) 0.4015(2) 0.66550(9) 0.0204(4) Uani 1 1 d . . . . .
H18 H 0.381193 0.439407 0.675403 0.024 Uiso 1 1 calc R U . . .
C15 C 0.27459(6) 0.2868(2) 0.63601(9) 0.0234(4) Uani 1 1 d . . . . .
H15 H 0.247814 0.248482 0.625596 0.028 Uiso 1 1 calc R U . . .
C14 C 0.27974(5) 0.38064(19) 0.59288(9) 0.0192(4) Uani 1 1 d . . . . .
C17 C 0.35002(6) 0.3077(2) 0.71028(9) 0.0233(4) Uani 1 1 d . . . . .
H17 H 0.374193 0.281505 0.751636 0.028 Uiso 1 1 calc R U . . .
C16 C 0.31095(6) 0.2512(2) 0.69589(9) 0.0246(4) Uani 1 1 d . . . . .
H16 H 0.309064 0.187188 0.727525 0.029 Uiso 1 1 calc R U . . .
C13 C 0.31838(5) 0.43733(18) 0.60590(9) 0.0169(4) Uani 1 1 d . . . . .
C24 C 0.36254(6) 0.4659(2) 0.37706(9) 0.0201(4) Uani 1 1 d . . . . .
H24 H 0.335870 0.458032 0.374118 0.024 Uiso 1 1 calc R U . . .
C21 C 0.44235(6) 0.4904(2) 0.38507(9) 0.0199(4) Uani 1 1 d . . . . .
H21 H 0.469016 0.499908 0.388135 0.024 Uiso 1 1 calc R U . . .
C20 C 0.43489(5) 0.54357(19) 0.43451(8) 0.0174(4) Uani 1 1 d . . . . .
C23 C 0.36929(6) 0.4097(2) 0.32664(9) 0.0226(4) Uani 1 1 d . . . . .
H23 H 0.346755 0.361805 0.288710 0.027 Uiso 1 1 calc R U . . .
C22 C 0.40834(6) 0.4218(2) 0.33036(9) 0.0218(4) Uani 1 1 d . . . . .
H22 H 0.411749 0.382497 0.294906 0.026 Uiso 1 1 calc R U . . .
C25 C 0.39569(5) 0.78646(18) 0.65889(8) 0.0146(3) Uani 1 1 d . . . . .
C27 C 0.44022(6) 0.93485(19) 0.75976(8) 0.0183(4) Uani 1 1 d . . . . .
H27 H 0.466782 0.977611 0.790326 0.022 Uiso 1 1 calc R U . . .
C26 C 0.43367(5) 0.85291(18) 0.70437(8) 0.0154(3) Uani 1 1 d . . . . .
C30 C 0.36116(5) 0.80049(19) 0.66800(8) 0.0166(4) Uani 1 1 d . . . . .
H30 H 0.334985 0.754076 0.638192 0.020 Uiso 1 1 calc R U . . .
O8 O 0.54502(10) 1.0657(4) 0.56647(15) 0.0431(8) Uani 0.5 1 d D U P A -1
C39 C 0.5022(3) 1.0981(14) 0.5477(6) 0.040(2) Uani 0.5 1 d D U P A -1
H39A H 0.498084 1.208844 0.549383 0.048 Uiso 0.5 1 calc R U P A -1
H39B H 0.494703 1.046786 0.578607 0.048 Uiso 0.5 1 calc R U P A -1
C40 C 0.47497(18) 1.0388(8) 0.4764(4) 0.0443(15) Uani 0.5 1 d D U P A -1
H40A H 0.464100 1.123440 0.443696 0.053 Uiso 0.5 1 calc R U P A -1
H40B H 0.450957 0.979056 0.472275 0.053 Uiso 0.5 1 calc R U P A -1
C41 C 0.5052(3) 0.9372(14) 0.4650(5) 0.037(2) Uani 0.5 1 d D U P A -1
H41A H 0.492727 0.836107 0.447423 0.045 Uiso 0.5 1 calc R U P A -1
H41B H 0.512750 0.985339 0.433504 0.045 Uiso 0.5 1 calc R U P A -1
C42 C 0.54324(19) 0.9252(7) 0.5353(3) 0.0409(14) Uani 0.5 1 d D U P A -1
H42A H 0.539775 0.840173 0.560243 0.049 Uiso 0.5 1 calc R U P A -1
H42B H 0.569212 0.908497 0.533159 0.049 Uiso 0.5 1 calc R U P A -1
O6 O 0.4954(5) 0.2226(3) 0.7401(8) 0.038(3) Uani 0.5 1 d D U P B -1
C35 C 0.4786(5) 0.3199(16) 0.7716(8) 0.024(2) Uani 0.5 1 d D U P B -1
H35A H 0.496429 0.316979 0.821081 0.028 Uiso 0.5 1 calc R U P B -1
H35B H 0.449624 0.289861 0.758945 0.028 Uiso 0.5 1 calc R U P B -1
C36 C 0.4794(7) 0.4774(13) 0.7443(8) 0.015(2) Uani 0.5 1 d D U P B -1
H36A H 0.479579 0.558662 0.774142 0.018 Uiso 0.5 1 calc R U P B -1
H36B H 0.455079 0.492343 0.698626 0.018 Uiso 0.5 1 calc R U P B -1
C37 C 0.5207(6) 0.4732(14) 0.7433(8) 0.016(2) Uani 0.5 1 d D U P B -1
H37A H 0.519781 0.542191 0.708621 0.019 Uiso 0.5 1 calc R U P B -1
H37B H 0.544761 0.501738 0.787568 0.019 Uiso 0.5 1 calc R U P B -1
C38 C 0.5237(5) 0.3086(16) 0.7268(10) 0.035(3) Uani 0.5 1 d D U P B -1
H38A H 0.515770 0.298619 0.679018 0.042 Uiso 0.5 1 calc R U P B -1
H38B H 0.552832 0.271048 0.754851 0.042 Uiso 0.5 1 calc R U P B -1


_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 N4 2.0837(15) . ?
Fe1 N1 2.0849(15) . ?
Fe1 N2 2.0959(14) . ?
Fe1 N3 2.1026(14) . ?
Fe1 O5 2.1778(13) . ?
O1 C8 1.384(2) . ?
O1 C1 1.390(2) . ?
C1 N1 1.343(2) . ?
C1 C2 1.385(2) . ?
C34 O5 1.442(2) . ?
C34 C33 1.523(3) . ?
C19 C20 1.384(2) . ?
C19 C24 1.390(2) . ?
C19 N3 1.405(2) . ?
N1 C7 1.407(2) . ?
C2 C3 1.389(2) . ?
C33 C32 1.529(3) . ?
C29 C28 1.394(3) . ?
C29 C30 1.397(2) . ?
C28 C27 1.395(3) . ?
N2 C3 1.333(2) . ?
N2 C13 1.408(2) . ?
O2 C3 1.385(2) . ?
O2 C14 1.390(2) . ?
N3 C4 1.331(2) . ?
O3 C4 1.382(2) . ?
O3 C20 1.388(2) . ?
C32 C31 1.516(3) . ?
C4 C5 1.392(2) . ?
C31 O5 1.455(2) . ?
N4 C6 1.343(2) . ?
N4 C25 1.412(2) . ?
O4 C6 1.377(2) . ?
O4 C26 1.387(2) . ?
C12 C7 1.393(2) . ?
C12 C11 1.396(2) . ?
C6 C5 1.390(2) . ?
C9 C8 1.378(2) . ?
C9 C10 1.396(3) . ?
C10 C11 1.394(3) . ?
C8 C7 1.392(2) . ?
C18 C13 1.386(2) . ?
C18 C17 1.393(2) . ?
C15 C14 1.375(2) . ?
C15 C16 1.393(3) . ?
C14 C13 1.389(2) . ?
C17 C16 1.393(3) . ?
C24 C23 1.392(2) . ?
C21 C20 1.378(2) . ?
C21 C22 1.392(3) . ?
C23 C22 1.397(3) . ?
C25 C26 1.387(2) . ?
C25 C30 1.390(2) . ?
C27 C26 1.377(2) . ?
O8 C42 1.415(7) . ?
O8 C39 1.437(11) . ?
C39 C40 1.525(9) . ?
C40 C41 1.547(12) . ?
C41 C42 1.523(9) . ?
O6 C38 1.437(11) . ?
O6 C35 1.444(10) . ?
C35 C36 1.528(10) . ?
C36 C37 1.529(5) . ?
C37 C38 1.516(10) . ?

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
N4 Fe1 N1 117.18(6) . . ?
N4 Fe1 N2 103.45(5) . . ?
N1 Fe1 N2 87.14(6) . . ?
N4 Fe1 N3 87.22(5) . . ?
N1 Fe1 N3 98.07(5) . . ?
N2 Fe1 N3 164.49(6) . . ?
N4 Fe1 O5 115.86(5) . . ?
N1 Fe1 O5 126.91(5) . . ?
N2 Fe1 O5 82.96(5) . . ?
N3 Fe1 O5 82.25(5) . . ?
C8 O1 C1 105.39(13) . . ?
N1 C1 C2 129.86(16) . . ?
N1 C1 O1 112.33(14) . . ?
C2 C1 O1 117.81(15) . . ?
O5 C34 C33 106.73(16) . . ?
C20 C19 C24 119.91(16) . . ?
C20 C19 N3 108.52(15) . . ?
C24 C19 N3 131.56(16) . . ?
C1 N1 C7 105.57(14) . . ?
C1 N1 Fe1 123.66(11) . . ?
C7 N1 Fe1 130.18(11) . . ?
C1 C2 C3 120.93(16) . . ?
C34 C33 C32 105.26(16) . . ?
C28 C29 C30 122.00(16) . . ?
C29 C28 C27 121.21(16) . . ?
C3 N2 C13 105.33(14) . . ?
C3 N2 Fe1 123.67(11) . . ?
C13 N2 Fe1 128.31(11) . . ?
C3 O2 C14 105.07(13) . . ?
C4 N3 C19 105.22(14) . . ?
C4 N3 Fe1 126.25(11) . . ?
C19 N3 Fe1 127.84(11) . . ?
C4 O3 C20 104.77(13) . . ?
N2 C3 O2 113.02(15) . . ?
N2 C3 C2 129.14(16) . . ?
O2 C3 C2 117.84(15) . . ?
C31 C32 C33 103.26(15) . . ?
N3 C4 O3 113.24(14) . . ?
N3 C4 C5 128.75(16) . . ?
O3 C4 C5 118.01(15) . . ?
O5 C31 C32 104.06(14) . . ?
C6 N4 C25 104.84(13) . . ?
C6 N4 Fe1 125.46(11) . . ?
C25 N4 Fe1 129.69(11) . . ?
C6 O4 C26 105.44(13) . . ?
C7 C12 C11 117.39(16) . . ?
N4 C6 O4 112.99(14) . . ?
N4 C6 C5 130.05(15) . . ?
O4 C6 C5 116.95(15) . . ?
C6 C5 C4 121.14(16) . . ?
C34 O5 C31 107.19(13) . . ?
C34 O5 Fe1 123.50(11) . . ?
C31 O5 Fe1 129.30(10) . . ?
C8 C9 C10 115.87(17) . . ?
C11 C10 C9 121.34(17) . . ?
C9 C8 O1 127.59(16) . . ?
C9 C8 C7 124.11(17) . . ?
O1 C8 C7 108.29(14) . . ?
C10 C11 C12 121.73(17) . . ?
C8 C7 C12 119.55(16) . . ?
C8 C7 N1 108.38(15) . . ?
C12 C7 N1 132.05(16) . . ?
C13 C18 C17 117.32(17) . . ?
C14 C15 C16 116.04(17) . . ?
C15 C14 C13 123.68(17) . . ?
C15 C14 O2 128.31(16) . . ?
C13 C14 O2 108.01(15) . . ?
C18 C17 C16 121.58(17) . . ?
C17 C16 C15 121.30(17) . . ?
C18 C13 C14 120.07(16) . . ?
C18 C13 N2 131.36(16) . . ?
C14 C13 N2 108.57(15) . . ?
C19 C24 C23 117.18(17) . . ?
C20 C21 C22 115.81(16) . . ?
C21 C20 C19 124.14(16) . . ?
C21 C20 O3 127.61(16) . . ?
C19 C20 O3 108.25(14) . . ?
C24 C23 C22 121.75(17) . . ?
C21 C22 C23 121.21(17) . . ?
C26 C25 C30 119.89(15) . . ?
C26 C25 N4 108.62(14) . . ?
C30 C25 N4 131.44(15) . . ?
C26 C27 C28 115.67(16) . . ?
C27 C26 O4 127.57(15) . . ?
C27 C26 C25 124.30(16) . . ?
O4 C26 C25 108.07(14) . . ?
C25 C30 C29 116.91(16) . . ?
C42 O8 C39 104.8(5) . . ?
O8 C39 C40 106.6(7) . . ?
C39 C40 C41 103.9(6) . . ?
C42 C41 C40 102.4(7) . . ?
O8 C42 C41 105.3(6) . . ?
C38 O6 C35 109.2(5) . . ?
O6 C35 C36 103.4(8) . . ?
C35 C36 C37 101.9(9) . . ?
C38 C37 C36 102.9(10) . . ?
O6 C38 C37 107.4(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 O1 C1 N1 -2.29(18) . . . . ?
C8 O1 C1 C2 177.63(15) . . . . ?
C2 C1 N1 C7 -177.82(18) . . . . ?
O1 C1 N1 C7 2.08(18) . . . . ?
C2 C1 N1 Fe1 10.2(3) . . . . ?
O1 C1 N1 Fe1 -169.87(10) . . . . ?
N1 C1 C2 C3 7.1(3) . . . . ?
O1 C1 C2 C3 -172.76(15) . . . . ?
O5 C34 C33 C32 2.1(2) . . . . ?
C30 C29 C28 C27 0.7(3) . . . . ?
C20 C19 N3 C4 -0.01(18) . . . . ?
C24 C19 N3 C4 178.61(18) . . . . ?
C20 C19 N3 Fe1 -170.88(11) . . . . ?
C24 C19 N3 Fe1 7.7(3) . . . . ?
C13 N2 C3 O2 0.01(18) . . . . ?
Fe1 N2 C3 O2 162.73(10) . . . . ?
C13 N2 C3 C2 -179.81(17) . . . . ?
Fe1 N2 C3 C2 -17.1(3) . . . . ?
C14 O2 C3 N2 -0.64(18) . . . . ?
C14 O2 C3 C2 179.21(15) . . . . ?
C1 C2 C3 N2 -3.2(3) . . . . ?
C1 C2 C3 O2 176.95(15) . . . . ?
C34 C33 C32 C31 19.5(2) . . . . ?
C19 N3 C4 O3 0.16(18) . . . . ?
Fe1 N3 C4 O3 171.22(10) . . . . ?
C19 N3 C4 C5 -179.62(17) . . . . ?
Fe1 N3 C4 C5 -8.6(3) . . . . ?
C20 O3 C4 N3 -0.24(18) . . . . ?
C20 O3 C4 C5 179.57(14) . . . . ?
C33 C32 C31 O5 -34.15(18) . . . . ?
C25 N4 C6 O4 1.86(17) . . . . ?
Fe1 N4 C6 O4 -177.06(10) . . . . ?
C25 N4 C6 C5 -177.50(17) . . . . ?
Fe1 N4 C6 C5 3.6(3) . . . . ?
C26 O4 C6 N4 -2.01(17) . . . . ?
C26 O4 C6 C5 177.44(14) . . . . ?
N4 C6 C5 C4 3.9(3) . . . . ?
O4 C6 C5 C4 -175.47(14) . . . . ?
N3 C4 C5 C6 -1.1(3) . . . . ?
O3 C4 C5 C6 179.13(15) . . . . ?
C33 C34 O5 C31 -24.3(2) . . . . ?
C33 C34 O5 Fe1 155.25(13) . . . . ?
C32 C31 O5 C34 36.94(18) . . . . ?
C32 C31 O5 Fe1 -142.61(12) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C10 C9 C8 O1 177.67(16) . . . . ?
C10 C9 C8 C7 -0.4(3) . . . . ?
C1 O1 C8 C9 -176.83(17) . . . . ?
C1 O1 C8 C7 1.51(18) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C7 C12 C11 C10 -0.8(3) . . . . ?
C9 C8 C7 C12 -0.6(3) . . . . ?
O1 C8 C7 C12 -178.97(15) . . . . ?
C9 C8 C7 N1 178.09(16) . . . . ?
O1 C8 C7 N1 -0.32(18) . . . . ?
C11 C12 C7 C8 1.2(2) . . . . ?
C11 C12 C7 N1 -177.11(17) . . . . ?
C1 N1 C7 C8 -1.05(18) . . . . ?
Fe1 N1 C7 C8 170.18(11) . . . . ?
C1 N1 C7 C12 177.37(18) . . . . ?
Fe1 N1 C7 C12 -11.4(3) . . . . ?
C16 C15 C14 C13 0.8(3) . . . . ?
C16 C15 C14 O2 -179.32(17) . . . . ?
C3 O2 C14 C15 -178.85(18) . . . . ?
C3 O2 C14 C13 1.00(17) . . . . ?
C13 C18 C17 C16 0.3(3) . . . . ?
C18 C17 C16 C15 -0.2(3) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C17 C18 C13 C14 0.2(2) . . . . ?
C17 C18 C13 N2 -179.32(17) . . . . ?
C15 C14 C13 C18 -0.8(3) . . . . ?
O2 C14 C13 C18 179.33(15) . . . . ?
C15 C14 C13 N2 178.82(16) . . . . ?
O2 C14 C13 N2 -1.04(18) . . . . ?
C3 N2 C13 C18 -179.79(18) . . . . ?
Fe1 N2 C13 C18 18.6(3) . . . . ?
C3 N2 C13 C14 0.64(18) . . . . ?
Fe1 N2 C13 C14 -161.00(12) . . . . ?
C20 C19 C24 C23 0.0(3) . . . . ?
N3 C19 C24 C23 -178.47(17) . . . . ?
C22 C21 C20 C19 -0.9(3) . . . . ?
C22 C21 C20 O3 178.69(16) . . . . ?
C24 C19 C20 C21 0.7(3) . . . . ?
N3 C19 C20 C21 179.49(16) . . . . ?
C24 C19 C20 O3 -178.95(15) . . . . ?
N3 C19 C20 O3 -0.13(18) . . . . ?
C4 O3 C20 C21 -179.39(17) . . . . ?
C4 O3 C20 C19 0.22(17) . . . . ?
C19 C24 C23 C22 -0.5(3) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
C24 C23 C22 C21 0.3(3) . . . . ?
C6 N4 C25 C26 -0.98(17) . . . . ?
Fe1 N4 C25 C26 177.89(11) . . . . ?
C6 N4 C25 C30 176.09(17) . . . . ?
Fe1 N4 C25 C30 -5.0(3) . . . . ?
C29 C28 C27 C26 0.7(2) . . . . ?
C28 C27 C26 O4 176.07(15) . . . . ?
C28 C27 C26 C25 -1.0(2) . . . . ?
C6 O4 C26 C27 -176.17(16) . . . . ?
C6 O4 C26 C25 1.28(17) . . . . ?
C30 C25 C26 C27 -0.1(3) . . . . ?
N4 C25 C26 C27 177.34(15) . . . . ?
C30 C25 C26 O4 -177.67(14) . . . . ?
N4 C25 C26 O4 -0.21(17) . . . . ?
C26 C25 C30 C29 1.5(2) . . . . ?
N4 C25 C30 C29 -175.29(16) . . . . ?
C28 C29 C30 C25 -1.8(2) . . . . ?
C42 O8 C39 C40 -35.2(10) . . . . ?
O8 C39 C40 C41 13.7(15) . . . . ?
C39 C40 C41 C42 10.9(14) . . . . ?
C39 O8 C42 C41 42.7(6) . . . . ?
C40 C41 C42 O8 -32.7(10) . . . . ?
C38 O6 C35 C36 29(2) . . . . ?
O6 C35 C36 C37 -38.6(12) . . . . ?
C35 C36 C37 C38 34.0(5) . . . . ?
C35 O6 C38 C37 -7(2) . . . . ?
C36 C37 C38 O6 -17.7(15) . . . . ?

_refine_diff_density_max         0.298
_refine_diff_density_min         -0.347
_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_3b
_database_code_depnum_ccdc_archive 'CCDC 2095992'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2021-11-01 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         'C34 H26 Co N4 O4'
_chemical_formula_sum            'C34 H26 Co N4 O4'
_chemical_formula_weight         613.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.174(2)
_cell_length_b                   14.946(3)
_cell_length_c                   16.818(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.62(2)
_cell_angle_gamma                90
_cell_volume                     2803.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9815
_cell_measurement_theta_min      2.2787
_cell_measurement_theta_max      29.9071

_exptl_crystal_description       block
_exptl_crystal_colour            'clear intense red-orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             1268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    0.660
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6567
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98624
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.824
_diffrn_reflns_theta_max         30.773
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8715
_reflns_number_gt                6841
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0271P)²+2.3089P] 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         8715
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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
Co1 Co 0.27378(2) 0.32766(2) 0.35521(2) 0.01685(6) Uani 1 1 d . . . . .
O1 O 0.05901(11) 0.12224(8) 0.43033(7) 0.0242(3) Uani 1 1 d . . . . .
O2 O 0.02834(11) 0.25029(9) 0.17419(8) 0.0270(3) Uani 1 1 d . . . . .
O3 O 0.64253(10) 0.35827(8) 0.38394(8) 0.0247(3) Uani 1 1 d . . . . .
O4 O 0.36289(11) 0.58622(8) 0.42399(8) 0.0243(3) Uani 1 1 d . . . . .
N1 N 0.18174(11) 0.24090(9) 0.41712(8) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.18180(12) 0.30624(9) 0.25210(8) 0.0192(3) Uani 1 1 d . . . . .
N3 N 0.45075(12) 0.31197(9) 0.36027(8) 0.0186(3) Uani 1 1 d . . . . .
N4 N 0.27408(12) 0.45484(9) 0.38958(8) 0.0183(3) Uani 1 1 d . . . . .
C1 C 0.10077(14) 0.18628(11) 0.38011(10) 0.0201(3) Uani 1 1 d . . . . .
C2 C 0.05392(14) 0.18724(11) 0.30230(11) 0.0225(3) Uani 1 1 d . . . . .
H2 H -0.006302 0.144905 0.286340 0.027 Uiso 1 1 calc R U . . .
C3 C 0.09125(14) 0.24746(11) 0.24663(10) 0.0213(3) Uani 1 1 d . . . . .
C4 C 0.52288(14) 0.38039(11) 0.38252(10) 0.0205(3) Uani 1 1 d . . . . .
C5 C 0.49473(15) 0.46718(11) 0.40248(10) 0.0229(3) Uani 1 1 d . . . . .
H5 H 0.558507 0.507669 0.415541 0.027 Uiso 1 1 calc R U . . .
C6 C 0.37806(15) 0.49809(11) 0.40440(10) 0.0207(3) Uani 1 1 d . . . . .
C7 C 0.19019(14) 0.21279(11) 0.49714(10) 0.0197(3) Uani 1 1 d . . . . .
C8 C 0.11652(15) 0.13905(11) 0.50400(10) 0.0224(3) Uani 1 1 d . . . . .
C9 C 0.10302(17) 0.09328(12) 0.57381(11) 0.0286(4) Uani 1 1 d . . . . .
H9 H 0.053409 0.041852 0.576211 0.034 Uiso 1 1 calc R U . . .
C10 C 0.16673(18) 0.12733(13) 0.64036(11) 0.0305(4) Uani 1 1 d . . . . .
H10 H 0.161951 0.098122 0.690226 0.037 Uiso 1 1 calc R U . . .
C11 C 0.23770(16) 0.20357(13) 0.63566(11) 0.0265(4) Uani 1 1 d . . . . .
H11 H 0.278175 0.225667 0.683015 0.032 Uiso 1 1 calc R U . . .
C12 C 0.25181(14) 0.24888(11) 0.56419(10) 0.0212(3) Uani 1 1 d . . . . .
C13 C 0.32273(15) 0.33388(12) 0.56086(11) 0.0244(3) Uani 1 1 d . . . . .
H13A H 0.392163 0.324175 0.529103 0.037 Uiso 1 1 calc R U . . .
H13B H 0.350321 0.351851 0.614983 0.037 Uiso 1 1 calc R U . . .
H13C H 0.272049 0.381124 0.536306 0.037 Uiso 1 1 calc R U . . .
C14 C 0.08314(16) 0.31539(13) 0.13108(11) 0.0266(4) Uani 1 1 d . . . . .
C15 C 0.05242(18) 0.34307(15) 0.05442(12) 0.0356(4) Uani 1 1 d . . . . .
H15 H -0.014746 0.319376 0.023964 0.043 Uiso 1 1 calc R U . . .
C16 C 0.12602(19) 0.40769(16) 0.02487(12) 0.0377(5) Uani 1 1 d . . . . .
H16 H 0.108712 0.430041 -0.027474 0.045 Uiso 1 1 calc R U . . .
C17 C 0.22505(18) 0.44087(14) 0.07004(11) 0.0311(4) Uani 1 1 d . . . . .
H17 H 0.274627 0.483953 0.046735 0.037 Uiso 1 1 calc R U . . .
C18 C 0.25424(16) 0.41339(12) 0.14799(10) 0.0243(3) Uani 1 1 d . . . . .
C19 C 0.17888(14) 0.34953(12) 0.17793(10) 0.0219(3) Uani 1 1 d . . . . .
C20 C 0.36013(16) 0.45003(13) 0.19676(11) 0.0286(4) Uani 1 1 d . . . . .
H20A H 0.406012 0.489722 0.163678 0.043 Uiso 1 1 calc R U . . .
H20B H 0.411364 0.400565 0.216478 0.043 Uiso 1 1 calc R U . . .
H20C H 0.332180 0.483755 0.242004 0.043 Uiso 1 1 calc R U . . .
C21 C 0.64561(15) 0.26993(12) 0.36013(10) 0.0229(3) Uani 1 1 d . . . . .
C22 C 0.74592(15) 0.21814(13) 0.35251(12) 0.0289(4) Uani 1 1 d . . . . .
H22 H 0.824795 0.240024 0.364611 0.035 Uiso 1 1 calc R U . . .
C23 C 0.72341(16) 0.13142(13) 0.32581(12) 0.0307(4) Uani 1 1 d . . . . .
H23 H 0.788951 0.092171 0.319304 0.037 Uiso 1 1 calc R U . . .
C24 C 0.60716(16) 0.10067(12) 0.30836(11) 0.0269(4) Uani 1 1 d . . . . .
H24 H 0.596161 0.041069 0.289678 0.032 Uiso 1 1 calc R U . . .
C25 C 0.50593(14) 0.15376(11) 0.31718(10) 0.0213(3) Uani 1 1 d . . . . .
C26 C 0.52868(14) 0.24052(11) 0.34437(10) 0.0199(3) Uani 1 1 d . . . . .
C27 C 0.38141(15) 0.11996(12) 0.29786(12) 0.0269(4) Uani 1 1 d . . . . .
H27A H 0.342352 0.156787 0.255562 0.040 Uiso 1 1 calc R U . . .
H27B H 0.335477 0.123253 0.345527 0.040 Uiso 1 1 calc R U . . .
H27C H 0.384870 0.057707 0.279858 0.040 Uiso 1 1 calc R U . . .
C28 C 0.24045(15) 0.59973(12) 0.42027(10) 0.0229(3) Uani 1 1 d . . . . .
C29 C 0.18223(17) 0.67890(12) 0.43278(11) 0.0279(4) Uani 1 1 d . . . . .
H29 H 0.223735 0.732447 0.447521 0.033 Uiso 1 1 calc R U . . .
C30 C 0.05843(18) 0.67481(13) 0.42228(12) 0.0318(4) Uani 1 1 d . . . . .
H30 H 0.012593 0.727598 0.428497 0.038 Uiso 1 1 calc R U . . .
C31 C -0.00023(17) 0.59466(13) 0.40276(12) 0.0303(4) Uani 1 1 d . . . . .
H31 H -0.085359 0.594883 0.397057 0.036 Uiso 1 1 calc R U . . .
C32 C 0.05944(15) 0.51422(12) 0.39118(11) 0.0238(3) Uani 1 1 d . . . . .
C33 C 0.18440(15) 0.51957(11) 0.39959(10) 0.0206(3) Uani 1 1 d . . . . .
C34 C -0.00715(16) 0.42971(13) 0.36973(13) 0.0298(4) Uani 1 1 d . . . . .
H34A H -0.092939 0.438671 0.375930 0.045 Uiso 1 1 calc R U . . .
H34B H 0.022580 0.381254 0.404934 0.045 Uiso 1 1 calc R U . . .
H34C H 0.005369 0.413924 0.314315 0.045 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 1.9852(14) . ?
Co1 N4 1.9867(14) . ?
Co1 N3 1.9878(14) . ?
Co1 N1 1.9896(14) . ?
O1 C1 1.377(2) . ?
O1 C8 1.382(2) . ?
O2 C3 1.368(2) . ?
O2 C14 1.380(2) . ?
O3 C4 1.3760(19) . ?
O3 C21 1.381(2) . ?
O4 C6 1.371(2) . ?
O4 C28 1.380(2) . ?
N1 C1 1.342(2) . ?
N1 C7 1.407(2) . ?
N2 C3 1.339(2) . ?
N2 C19 1.404(2) . ?
N3 C4 1.341(2) . ?
N3 C26 1.414(2) . ?
N4 C6 1.339(2) . ?
N4 C33 1.411(2) . ?
C1 C2 1.378(2) . ?
C2 C3 1.382(2) . ?
C4 C5 1.381(2) . ?
C5 C6 1.385(2) . ?
C7 C8 1.385(2) . ?
C7 C12 1.392(2) . ?
C8 C9 1.375(2) . ?
C9 C10 1.385(3) . ?
C10 C11 1.393(3) . ?
C11 C12 1.397(2) . ?
C12 C13 1.500(2) . ?
C14 C15 1.377(3) . ?
C14 C19 1.385(2) . ?
C15 C16 1.381(3) . ?
C16 C17 1.393(3) . ?
C17 C18 1.393(3) . ?
C18 C19 1.388(2) . ?
C18 C20 1.500(2) . ?
C21 C22 1.375(2) . ?
C21 C26 1.388(2) . ?
C22 C23 1.390(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.397(2) . ?
C25 C26 1.393(2) . ?
C25 C27 1.497(2) . ?
C28 C29 1.373(2) . ?
C28 C33 1.386(2) . ?
C29 C30 1.385(3) . ?
C30 C31 1.395(3) . ?
C31 C32 1.394(2) . ?
C32 C33 1.397(2) . ?
C32 C34 1.498(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N4 113.56(6) . . ?
N2 Co1 N3 118.50(6) . . ?
N4 Co1 N3 96.72(6) . . ?
N2 Co1 N1 95.50(6) . . ?
N4 Co1 N1 117.56(6) . . ?
N3 Co1 N1 116.51(6) . . ?
C1 O1 C8 105.49(13) . . ?
C3 O2 C14 105.64(13) . . ?
C4 O3 C21 105.47(12) . . ?
C6 O4 C28 105.48(13) . . ?
C1 N1 C7 105.34(13) . . ?
C1 N1 Co1 120.61(11) . . ?
C7 N1 Co1 133.58(11) . . ?
C3 N2 C19 105.45(14) . . ?
C3 N2 Co1 120.88(11) . . ?
C19 N2 Co1 133.12(11) . . ?
C4 N3 C26 105.21(13) . . ?
C4 N3 Co1 120.06(11) . . ?
C26 N3 Co1 134.73(11) . . ?
C6 N4 C33 105.14(13) . . ?
C6 N4 Co1 120.10(11) . . ?
C33 N4 Co1 134.65(11) . . ?
N1 C1 O1 112.51(15) . . ?
N1 C1 C2 129.67(15) . . ?
O1 C1 C2 117.79(14) . . ?
C1 C2 C3 122.49(15) . . ?
N2 C3 O2 112.61(15) . . ?
N2 C3 C2 129.79(16) . . ?
O2 C3 C2 117.60(15) . . ?
N3 C4 O3 112.83(14) . . ?
N3 C4 C5 129.95(15) . . ?
O3 C4 C5 117.22(14) . . ?
C4 C5 C6 123.22(15) . . ?
N4 C6 O4 112.93(14) . . ?
N4 C6 C5 129.89(15) . . ?
O4 C6 C5 117.18(15) . . ?
C8 C7 C12 120.46(16) . . ?
C8 C7 N1 108.24(14) . . ?
C12 C7 N1 131.20(15) . . ?
C9 C8 O1 127.22(15) . . ?
C9 C8 C7 124.39(17) . . ?
O1 C8 C7 108.37(15) . . ?
C8 C9 C10 115.38(16) . . ?
C9 C10 C11 121.34(17) . . ?
C10 C11 C12 122.73(17) . . ?
C7 C12 C11 115.60(15) . . ?
C7 C12 C13 122.22(15) . . ?
C11 C12 C13 122.08(16) . . ?
C15 C14 O2 127.69(17) . . ?
C15 C14 C19 124.05(18) . . ?
O2 C14 C19 108.26(15) . . ?
C14 C15 C16 115.35(18) . . ?
C15 C16 C17 121.55(18) . . ?
C18 C17 C16 122.61(18) . . ?
C19 C18 C17 115.65(17) . . ?
C19 C18 C20 121.88(16) . . ?
C17 C18 C20 122.47(16) . . ?
C14 C19 C18 120.75(16) . . ?
C14 C19 N2 108.02(15) . . ?
C18 C19 N2 131.20(16) . . ?
C22 C21 O3 126.93(16) . . ?
C22 C21 C26 124.54(17) . . ?
O3 C21 C26 108.53(14) . . ?
C21 C22 C23 115.04(16) . . ?
C22 C23 C24 121.58(16) . . ?
C23 C24 C25 122.77(17) . . ?
C26 C25 C24 115.55(15) . . ?
C26 C25 C27 122.23(15) . . ?
C24 C25 C27 122.21(16) . . ?
C21 C26 C25 120.50(15) . . ?
C21 C26 N3 107.95(14) . . ?
C25 C26 N3 131.55(14) . . ?
C29 C28 O4 126.65(16) . . ?
C29 C28 C33 124.92(16) . . ?
O4 C28 C33 108.41(14) . . ?
C28 C29 C30 114.94(17) . . ?
C29 C30 C31 121.25(17) . . ?
C32 C31 C30 123.48(17) . . ?
C31 C32 C33 114.85(16) . . ?
C31 C32 C34 121.73(16) . . ?
C33 C32 C34 123.41(15) . . ?
C28 C33 C32 120.52(16) . . ?
C28 C33 N4 108.04(14) . . ?
C32 C33 N4 131.43(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 O1 -2.17(17) . . . . ?
Co1 N1 C1 O1 170.98(10) . . . . ?
C7 N1 C1 C2 176.14(17) . . . . ?
Co1 N1 C1 C2 -10.7(2) . . . . ?
C8 O1 C1 N1 1.00(17) . . . . ?
C8 O1 C1 C2 -177.53(14) . . . . ?
N1 C1 C2 C3 3.1(3) . . . . ?
O1 C1 C2 C3 -178.68(15) . . . . ?
C19 N2 C3 O2 -0.82(18) . . . . ?
Co1 N2 C3 O2 171.74(10) . . . . ?
C19 N2 C3 C2 179.65(17) . . . . ?
Co1 N2 C3 C2 -7.8(2) . . . . ?
C14 O2 C3 N2 0.00(19) . . . . ?
C14 O2 C3 C2 179.59(15) . . . . ?
C1 C2 C3 N2 7.8(3) . . . . ?
C1 C2 C3 O2 -171.73(15) . . . . ?
C26 N3 C4 O3 -1.28(19) . . . . ?
Co1 N3 C4 O3 179.20(10) . . . . ?
C26 N3 C4 C5 177.80(18) . . . . ?
Co1 N3 C4 C5 -1.7(3) . . . . ?
C21 O3 C4 N3 0.61(19) . . . . ?
C21 O3 C4 C5 -178.60(15) . . . . ?
N3 C4 C5 C6 1.7(3) . . . . ?
O3 C4 C5 C6 -179.22(16) . . . . ?
C33 N4 C6 O4 0.49(18) . . . . ?
Co1 N4 C6 O4 177.25(10) . . . . ?
C33 N4 C6 C5 -179.29(18) . . . . ?
Co1 N4 C6 C5 -2.5(2) . . . . ?
C28 O4 C6 N4 -0.78(19) . . . . ?
C28 O4 C6 C5 179.03(15) . . . . ?
C4 C5 C6 N4 0.8(3) . . . . ?
C4 C5 C6 O4 -178.98(16) . . . . ?
C1 N1 C7 C8 2.49(17) . . . . ?
Co1 N1 C7 C8 -169.36(12) . . . . ?
C1 N1 C7 C12 -173.88(17) . . . . ?
Co1 N1 C7 C12 14.3(3) . . . . ?
C1 O1 C8 C9 179.19(17) . . . . ?
C1 O1 C8 C7 0.64(17) . . . . ?
C12 C7 C8 C9 -3.7(3) . . . . ?
N1 C7 C8 C9 179.44(16) . . . . ?
C12 C7 C8 O1 174.87(14) . . . . ?
N1 C7 C8 O1 -1.96(18) . . . . ?
O1 C8 C9 C10 -176.52(17) . . . . ?
C7 C8 C9 C10 1.8(3) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C9 C10 C11 C12 -1.7(3) . . . . ?
C8 C7 C12 C11 2.7(2) . . . . ?
N1 C7 C12 C11 178.68(16) . . . . ?
C8 C7 C12 C13 -173.80(16) . . . . ?
N1 C7 C12 C13 2.2(3) . . . . ?
C10 C11 C12 C7 -0.1(3) . . . . ?
C10 C11 C12 C13 176.37(17) . . . . ?
C3 O2 C14 C15 -180.0(2) . . . . ?
C3 O2 C14 C19 0.84(19) . . . . ?
O2 C14 C15 C16 -177.75(19) . . . . ?
C19 C14 C15 C16 1.3(3) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C15 C16 C17 C18 -1.9(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C16 C17 C18 C20 -179.3(2) . . . . ?
C15 C14 C19 C18 -2.5(3) . . . . ?
O2 C14 C19 C18 176.75(15) . . . . ?
C15 C14 C19 N2 179.42(18) . . . . ?
O2 C14 C19 N2 -1.4(2) . . . . ?
C17 C18 C19 C14 1.3(3) . . . . ?
C20 C18 C19 C14 -178.64(17) . . . . ?
C17 C18 C19 N2 178.92(17) . . . . ?
C20 C18 C19 N2 -1.0(3) . . . . ?
C3 N2 C19 C14 1.32(18) . . . . ?
Co1 N2 C19 C14 -169.92(12) . . . . ?
C3 N2 C19 C18 -176.52(18) . . . . ?
Co1 N2 C19 C18 12.2(3) . . . . ?
C4 O3 C21 C22 -179.81(18) . . . . ?
C4 O3 C21 C26 0.35(18) . . . . ?
O3 C21 C22 C23 -178.77(17) . . . . ?
C26 C21 C22 C23 1.0(3) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C25 -0.7(3) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C23 C24 C25 C27 179.74(18) . . . . ?
C22 C21 C26 C25 -1.5(3) . . . . ?
O3 C21 C26 C25 178.39(15) . . . . ?
C22 C21 C26 N3 179.03(17) . . . . ?
O3 C21 C26 N3 -1.13(19) . . . . ?
C24 C25 C26 C21 0.7(2) . . . . ?
C27 C25 C26 C21 -178.70(17) . . . . ?
C24 C25 C26 N3 -179.94(17) . . . . ?
C27 C25 C26 N3 0.7(3) . . . . ?
C4 N3 C26 C21 1.45(18) . . . . ?
Co1 N3 C26 C21 -179.14(12) . . . . ?
C4 N3 C26 C25 -177.99(18) . . . . ?
Co1 N3 C26 C25 1.4(3) . . . . ?
C6 O4 C28 C29 -177.81(18) . . . . ?
C6 O4 C28 C33 0.74(18) . . . . ?
O4 C28 C29 C30 177.57(17) . . . . ?
C33 C28 C29 C30 -0.8(3) . . . . ?
C28 C29 C30 C31 1.8(3) . . . . ?
C29 C30 C31 C32 -1.1(3) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C30 C31 C32 C34 -179.60(19) . . . . ?
C29 C28 C33 C32 -1.1(3) . . . . ?
O4 C28 C33 C32 -179.69(15) . . . . ?
C29 C28 C33 N4 178.11(17) . . . . ?
O4 C28 C33 N4 -0.47(19) . . . . ?
C31 C32 C33 C28 1.8(2) . . . . ?
C34 C32 C33 C28 -179.41(17) . . . . ?
C31 C32 C33 N4 -177.19(17) . . . . ?
C34 C32 C33 N4 1.6(3) . . . . ?
C6 N4 C33 C28 0.00(18) . . . . ?
Co1 N4 C33 C28 -176.06(12) . . . . ?
C6 N4 C33 C32 179.10(18) . . . . ?
Co1 N4 C33 C32 3.0(3) . . . . ?

_refine_diff_density_max         0.486
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2095990'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2021-11-01 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         'C34 H26 Fe N4 O4, 2(C4 H8 O)'
_chemical_formula_sum            'C42 H42 Fe N4 O6'
_chemical_formula_weight         754.64

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'
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                   9.930(2)
_cell_length_b                   12.250(2)
_cell_length_c                   14.847(3)
_cell_angle_alpha                88.59(2)
_cell_angle_beta                 89.09(2)
_cell_angle_gamma                87.26(2)
_cell_volume                     1803.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.4532
_cell_measurement_theta_max      30.7382

_exptl_crystal_description       block
_exptl_crystal_colour            'clear intense red-orange'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.196
_exptl_absorpt_coefficient_mu    0.474
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6646
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'BRUKER Rotating Anode'
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            150733
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.053
_diffrn_reflns_theta_max         30.950
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11339
_reflns_number_gt                9886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0430P)²+0.9677P] 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         11339
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 0.51669(2) 0.71911(2) 0.77164(2) 0.01268(5) Uani 1 1 d . . . . .
O1 O 0.71462(9) 0.41974(7) 0.84366(6) 0.01891(17) Uani 1 1 d . . . . .
O2 O 0.54737(9) 0.67709(7) 1.05215(5) 0.01863(16) Uani 1 1 d . . . . .
O3 O 0.22312(8) 0.81606(7) 0.58170(6) 0.01836(16) Uani 1 1 d . . . . .
O4 O 0.64499(9) 0.97318(7) 0.59998(6) 0.01887(17) Uani 1 1 d . . . . .
O5 O 0.87389(11) 0.78520(8) 0.38751(8) 0.0309(2) Uani 1 1 d . . . . .
O6 O 1.05353(11) 0.32994(9) 0.86560(7) 0.0316(2) Uani 1 1 d . . . . .
N1 N 0.60952(9) 0.56678(8) 0.77606(6) 0.01352(17) Uani 1 1 d . . . . .
N2 N 0.50203(10) 0.72896(8) 0.90833(6) 0.01447(17) Uani 1 1 d . . . . .
N3 N 0.34849(10) 0.74260(8) 0.69550(6) 0.01463(17) Uani 1 1 d . . . . .
N4 N 0.61710(9) 0.83925(8) 0.70513(6) 0.01393(17) Uani 1 1 d . . . . .
C1 C 0.64705(11) 0.51899(9) 0.85454(8) 0.01499(19) Uani 1 1 d . . . . .
C2 C 0.63025(12) 0.55499(10) 0.94194(8) 0.0172(2) Uani 1 1 d . . . . .
H2 H 0.667851 0.511084 0.989723 0.021 Uiso 1 1 calc R U . . .
C3 C 0.56081(11) 0.65248(9) 0.96272(7) 0.0154(2) Uani 1 1 d . . . . .
C4 C 0.34208(11) 0.81637(9) 0.62734(7) 0.0154(2) Uani 1 1 d . . . . .
C5 C 0.43599(12) 0.88983(10) 0.59713(8) 0.0181(2) Uani 1 1 d . . . . .
H5 H 0.413507 0.937351 0.547538 0.022 Uiso 1 1 calc R U . . .
C6 C 0.56129(12) 0.89691(9) 0.63617(8) 0.0155(2) Uani 1 1 d . . . . .
C7 C 0.65665(11) 0.49397(9) 0.70933(7) 0.01401(19) Uani 1 1 d . . . . .
C8 C 0.72158(12) 0.40469(10) 0.75200(8) 0.0174(2) Uani 1 1 d . . . . .
C9 C 0.78501(14) 0.31860(11) 0.70798(9) 0.0247(3) Uani 1 1 d . . . . .
H9 H 0.828260 0.258398 0.739208 0.030 Uiso 1 1 calc R U . . .
C10 C 0.78117(14) 0.32619(11) 0.61433(9) 0.0259(3) Uani 1 1 d . . . . .
H10 H 0.823829 0.269663 0.579920 0.031 Uiso 1 1 calc R U . . .
C11 C 0.71616(13) 0.41484(10) 0.56994(8) 0.0211(2) Uani 1 1 d . . . . .
H11 H 0.715728 0.416508 0.505944 0.025 Uiso 1 1 calc R U . . .
C12 C 0.65151(11) 0.50150(9) 0.61571(8) 0.0157(2) Uani 1 1 d . . . . .
C13 C 0.58528(14) 0.59802(10) 0.56769(8) 0.0213(2) Uani 1 1 d . . . . .
H13A H 0.592489 0.587959 0.502484 0.032 Uiso 1 1 calc R U . . .
H13B H 0.629994 0.664435 0.583359 0.032 Uiso 1 1 calc R U . . .
H13C H 0.489965 0.604883 0.585774 0.032 Uiso 1 1 calc R U . . .
C14 C 0.44475(11) 0.80863(9) 0.96603(8) 0.0157(2) Uani 1 1 d . . . . .
C15 C 0.47333(12) 0.77541(10) 1.05380(8) 0.0180(2) Uani 1 1 d . . . . .
C16 C 0.43025(13) 0.83165(11) 1.12903(9) 0.0234(2) Uani 1 1 d . . . . .
H16 H 0.450879 0.806455 1.188473 0.028 Uiso 1 1 calc R U . . .
C17 C 0.35440(13) 0.92795(11) 1.11152(9) 0.0254(3) Uani 1 1 d . . . . .
H17 H 0.321383 0.970489 1.160499 0.030 Uiso 1 1 calc R U . . .
C18 C 0.32576(13) 0.96345(10) 1.02374(9) 0.0228(2) Uani 1 1 d . . . . .
H18 H 0.274461 1.030221 1.014988 0.027 Uiso 1 1 calc R U . . .
C19 C 0.36906(12) 0.90531(10) 0.94801(8) 0.0181(2) Uani 1 1 d . . . . .
C20 C 0.33507(13) 0.94357(10) 0.85400(9) 0.0222(2) Uani 1 1 d . . . . .
H20A H 0.418441 0.953643 0.819214 0.033 Uiso 1 1 calc R U . . .
H20B H 0.282293 1.013162 0.856094 0.033 Uiso 1 1 calc R U . . .
H20C H 0.282251 0.888903 0.825251 0.033 Uiso 1 1 calc R U . . .
C21 C 0.22541(11) 0.68987(9) 0.69416(8) 0.0152(2) Uani 1 1 d . . . . .
C22 C 0.15020(12) 0.73566(10) 0.62354(8) 0.0176(2) Uani 1 1 d . . . . .
C23 C 0.02502(12) 0.70305(11) 0.59994(9) 0.0231(2) Uani 1 1 d . . . . .
H23 H -0.023624 0.735458 0.550776 0.028 Uiso 1 1 calc R U . . .
C24 C -0.02464(13) 0.61919(12) 0.65350(9) 0.0254(3) Uani 1 1 d . . . . .
H24 H -0.110286 0.592477 0.640506 0.031 Uiso 1 1 calc R U . . .
C25 C 0.04783(13) 0.57297(11) 0.72601(9) 0.0229(2) Uani 1 1 d . . . . .
H25 H 0.008984 0.516485 0.761244 0.027 Uiso 1 1 calc R U . . .
C26 C 0.17543(12) 0.60662(10) 0.74877(8) 0.0180(2) Uani 1 1 d . . . . .
C27 C 0.25272(13) 0.55578(11) 0.82650(9) 0.0232(2) Uani 1 1 d . . . . .
H27A H 0.339374 0.524338 0.804574 0.035 Uiso 1 1 calc R U . . .
H27B H 0.200615 0.498057 0.855027 0.035 Uiso 1 1 calc R U . . .
H27C H 0.268600 0.611785 0.870629 0.035 Uiso 1 1 calc R U . . .
C28 C 0.74609(11) 0.88014(9) 0.71433(7) 0.01437(19) Uani 1 1 d . . . . .
C29 C 0.76195(12) 0.96205(9) 0.64931(8) 0.0178(2) Uani 1 1 d . . . . .
C30 C 0.87624(14) 1.02092(10) 0.63848(10) 0.0243(2) Uani 1 1 d . . . . .
H30 H 0.884640 1.075744 0.592634 0.029 Uiso 1 1 calc R U . . .
C31 C 0.97832(13) 0.99446(11) 0.69932(10) 0.0258(3) Uani 1 1 d . . . . .
H31 H 1.059432 1.032523 0.695618 0.031 Uiso 1 1 calc R U . . .
C32 C 0.96402(13) 0.91324(11) 0.76558(9) 0.0221(2) Uani 1 1 d . . . . .
H32 H 1.035990 0.898036 0.806079 0.027 Uiso 1 1 calc R U . . .
C33 C 0.84831(11) 0.85315(9) 0.77504(8) 0.0169(2) Uani 1 1 d . . . . .
C34 C 0.83487(13) 0.76632(11) 0.84665(9) 0.0220(2) Uani 1 1 d . . . . .
H34A H 0.805373 0.699479 0.819602 0.033 Uiso 1 1 calc R U . . .
H34B H 0.768209 0.791250 0.891952 0.033 Uiso 1 1 calc R U . . .
H34C H 0.922207 0.751296 0.875364 0.033 Uiso 1 1 calc R U . . .
C35 C 0.83586(18) 0.67988(12) 0.36061(11) 0.0349(3) Uani 1 1 d . . . . .
H35A H 0.838579 0.627484 0.412466 0.042 Uiso 1 1 calc R U . . .
H35B H 0.897536 0.651423 0.312720 0.042 Uiso 1 1 calc R U . . .
C36 C 0.75468(15) 0.83511(12) 0.42553(10) 0.0305(3) Uani 1 1 d . . . . .
H36A H 0.761189 0.915459 0.426652 0.037 Uiso 1 1 calc R U . . .
H36B H 0.739731 0.807263 0.487875 0.037 Uiso 1 1 calc R U . . .
C37 C 0.64093(18) 0.80502(16) 0.36534(13) 0.0439(4) Uani 1 1 d . . . . .
H37A H 0.624444 0.861431 0.317383 0.053 Uiso 1 1 calc R U . . .
H37B H 0.556587 0.796139 0.400654 0.053 Uiso 1 1 calc R U . . .
C38 C 0.69191(18) 0.69652(14) 0.32542(11) 0.0376(3) Uani 1 1 d . . . . .
H38A H 0.691793 0.700792 0.258743 0.045 Uiso 1 1 calc R U . . .
H38B H 0.635436 0.636150 0.346265 0.045 Uiso 1 1 calc R U . . .
C39 C 1.10227(16) 0.21876(13) 0.87541(12) 0.0343(3) Uani 1 1 d . . . . .
H39A H 1.191114 0.214519 0.904953 0.041 Uiso 1 1 calc R U . . .
H39B H 1.112133 0.184613 0.815779 0.041 Uiso 1 1 calc R U . . .
C40 C 0.99770(15) 0.16040(11) 0.93381(11) 0.0295(3) Uani 1 1 d . . . . .
H40A H 1.041852 0.115308 0.982159 0.035 Uiso 1 1 calc R U . . .
H40B H 0.943565 0.113048 0.896925 0.035 Uiso 1 1 calc R U . . .
C41 C 0.90943(13) 0.25441(11) 0.97336(9) 0.0226(2) Uani 1 1 d . . . . .
H41A H 0.819354 0.259644 0.945519 0.027 Uiso 1 1 calc R U . . .
H41B H 0.898414 0.245003 1.039447 0.027 Uiso 1 1 calc R U . . .
C42 C 0.98910(14) 0.35444(11) 0.94935(9) 0.0252(3) Uani 1 1 d . . . . .
H42A H 0.928308 0.420586 0.943411 0.030 Uiso 1 1 calc R U . . .
H42B H 1.056506 0.366626 0.996036 0.030 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 N3 2.0368(11) . ?
Fe1 N2 2.0385(10) . ?
Fe1 N1 2.0415(10) . ?
Fe1 N4 2.0427(10) . ?
O1 C1 1.3721(14) . ?
O1 C8 1.3780(14) . ?
O2 C3 1.3718(14) . ?
O2 C15 1.3813(15) . ?
O3 C4 1.3713(14) . ?
O3 C22 1.3798(15) . ?
O4 C6 1.3740(14) . ?
O4 C29 1.3823(15) . ?
O5 C36 1.4213(17) . ?
O5 C35 1.4296(18) . ?
O6 C42 1.4214(18) . ?
O6 C39 1.4283(19) . ?
N1 C1 1.3411(14) . ?
N1 C7 1.4089(14) . ?
N2 C3 1.3401(15) . ?
N2 C14 1.4081(15) . ?
N3 C4 1.3402(15) . ?
N3 C21 1.4100(15) . ?
N4 C6 1.3415(14) . ?
N4 C28 1.4073(14) . ?
C1 C2 1.3857(16) . ?
C2 C3 1.3890(16) . ?
C4 C5 1.3884(17) . ?
C5 C6 1.3883(17) . ?
C7 C8 1.3873(16) . ?
C7 C12 1.3923(15) . ?
C8 C9 1.3759(17) . ?
C9 C10 1.3923(19) . ?
C10 C11 1.3934(18) . ?
C11 C12 1.3990(16) . ?
C12 C13 1.4959(17) . ?
C14 C15 1.3852(17) . ?
C14 C19 1.3946(17) . ?
C15 C16 1.3782(17) . ?
C16 C17 1.390(2) . ?
C17 C18 1.393(2) . ?
C18 C19 1.3968(17) . ?
C19 C20 1.4998(18) . ?
C21 C22 1.3884(16) . ?
C21 C26 1.3924(16) . ?
C22 C23 1.3768(17) . ?
C23 C24 1.388(2) . ?
C24 C25 1.3976(19) . ?
C25 C26 1.4000(17) . ?
C26 C27 1.5019(18) . ?
C28 C29 1.3879(16) . ?
C28 C33 1.3908(16) . ?
C29 C30 1.3786(17) . ?
C30 C31 1.390(2) . ?
C31 C32 1.3924(19) . ?
C32 C33 1.3973(17) . ?
C33 C34 1.4943(17) . ?
C35 C38 1.533(3) . ?
C36 C37 1.516(2) . ?
C37 C38 1.529(3) . ?
C39 C40 1.534(2) . ?
C40 C41 1.536(2) . ?
C41 C42 1.5221(18) . ?

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
N3 Fe1 N2 119.87(4) . . ?
N3 Fe1 N1 118.05(4) . . ?
N2 Fe1 N1 93.73(4) . . ?
N3 Fe1 N4 93.71(4) . . ?
N2 Fe1 N4 116.70(4) . . ?
N1 Fe1 N4 116.83(4) . . ?
C1 O1 C8 105.57(9) . . ?
C3 O2 C15 105.28(9) . . ?
C4 O3 C22 105.52(9) . . ?
C6 O4 C29 105.56(9) . . ?
C36 O5 C35 104.98(12) . . ?
C42 O6 C39 104.87(11) . . ?
C1 N1 C7 105.20(9) . . ?
C1 N1 Fe1 121.15(8) . . ?
C7 N1 Fe1 133.49(7) . . ?
C3 N2 C14 105.41(9) . . ?
C3 N2 Fe1 121.40(8) . . ?
C14 N2 Fe1 133.07(8) . . ?
C4 N3 C21 105.38(9) . . ?
C4 N3 Fe1 121.66(8) . . ?
C21 N3 Fe1 132.85(8) . . ?
C6 N4 C28 105.30(9) . . ?
C6 N4 Fe1 121.48(8) . . ?
C28 N4 Fe1 133.21(8) . . ?
N1 C1 O1 112.76(10) . . ?
N1 C1 C2 130.33(10) . . ?
O1 C1 C2 116.90(10) . . ?
C1 C2 C3 122.86(10) . . ?
N2 C3 O2 112.80(10) . . ?
N2 C3 C2 130.03(10) . . ?
O2 C3 C2 117.18(10) . . ?
N3 C4 O3 112.76(10) . . ?
N3 C4 C5 130.09(11) . . ?
O3 C4 C5 117.14(10) . . ?
C6 C5 C4 122.91(10) . . ?
N4 C6 O4 112.69(10) . . ?
N4 C6 C5 130.10(10) . . ?
O4 C6 C5 117.21(10) . . ?
C8 C7 C12 120.65(10) . . ?
C8 C7 N1 108.02(10) . . ?
C12 C7 N1 131.27(10) . . ?
C9 C8 O1 127.05(11) . . ?
C9 C8 C7 124.48(11) . . ?
O1 C8 C7 108.44(10) . . ?
C8 C9 C10 115.09(12) . . ?
C9 C10 C11 121.48(12) . . ?
C10 C11 C12 122.73(11) . . ?
C7 C12 C11 115.56(11) . . ?
C7 C12 C13 121.91(10) . . ?
C11 C12 C13 122.50(11) . . ?
C15 C14 C19 120.81(11) . . ?
C15 C14 N2 107.82(10) . . ?
C19 C14 N2 131.36(11) . . ?
C16 C15 O2 126.90(12) . . ?
C16 C15 C14 124.39(12) . . ?
O2 C15 C14 108.68(10) . . ?
C15 C16 C17 115.08(12) . . ?
C16 C17 C18 121.44(12) . . ?
C17 C18 C19 122.98(12) . . ?
C14 C19 C18 115.29(12) . . ?
C14 C19 C20 122.39(11) . . ?
C18 C19 C20 122.31(11) . . ?
C22 C21 C26 120.88(11) . . ?
C22 C21 N3 107.80(10) . . ?
C26 C21 N3 131.31(11) . . ?
C23 C22 O3 126.96(11) . . ?
C23 C22 C21 124.50(12) . . ?
O3 C22 C21 108.52(10) . . ?
C22 C23 C24 114.86(12) . . ?
C23 C24 C25 121.83(12) . . ?
C24 C25 C26 122.59(12) . . ?
C21 C26 C25 115.31(11) . . ?
C21 C26 C27 122.60(11) . . ?
C25 C26 C27 122.09(11) . . ?
C29 C28 C33 120.48(11) . . ?
C29 C28 N4 108.20(10) . . ?
C33 C28 N4 131.31(10) . . ?
C30 C29 O4 127.44(11) . . ?
C30 C29 C28 124.31(12) . . ?
O4 C29 C28 108.25(10) . . ?
C29 C30 C31 115.33(12) . . ?
C30 C31 C32 121.29(12) . . ?
C31 C32 C33 122.80(12) . . ?
C28 C33 C32 115.79(11) . . ?
C28 C33 C34 122.22(10) . . ?
C32 C33 C34 121.99(11) . . ?
O5 C35 C38 105.80(13) . . ?
O5 C36 C37 105.70(13) . . ?
C36 C37 C38 103.69(14) . . ?
C37 C38 C35 103.97(13) . . ?
O6 C39 C40 106.47(12) . . ?
C39 C40 C41 103.78(11) . . ?
C42 C41 C40 102.86(11) . . ?
O6 C42 C41 104.83(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 O1 -0.40(13) . . . . ?
Fe1 N1 C1 O1 -176.48(7) . . . . ?
C7 N1 C1 C2 178.30(12) . . . . ?
Fe1 N1 C1 C2 2.22(17) . . . . ?
C8 O1 C1 N1 0.80(13) . . . . ?
C8 O1 C1 C2 -178.09(10) . . . . ?
N1 C1 C2 C3 3.1(2) . . . . ?
O1 C1 C2 C3 -178.27(11) . . . . ?
C14 N2 C3 O2 -0.69(13) . . . . ?
Fe1 N2 C3 O2 175.86(7) . . . . ?
C14 N2 C3 C2 178.89(12) . . . . ?
Fe1 N2 C3 C2 -4.56(17) . . . . ?
C15 O2 C3 N2 0.79(13) . . . . ?
C15 O2 C3 C2 -178.84(10) . . . . ?
C1 C2 C3 N2 -1.7(2) . . . . ?
C1 C2 C3 O2 177.86(11) . . . . ?
C21 N3 C4 O3 0.31(12) . . . . ?
Fe1 N3 C4 O3 177.00(7) . . . . ?
C21 N3 C4 C5 -179.16(12) . . . . ?
Fe1 N3 C4 C5 -2.47(17) . . . . ?
C22 O3 C4 N3 -0.64(12) . . . . ?
C22 O3 C4 C5 178.90(10) . . . . ?
N3 C4 C5 C6 0.8(2) . . . . ?
O3 C4 C5 C6 -178.67(11) . . . . ?
C28 N4 C6 O4 -0.32(12) . . . . ?
Fe1 N4 C6 O4 -179.53(7) . . . . ?
C28 N4 C6 C5 178.98(12) . . . . ?
Fe1 N4 C6 C5 -0.23(17) . . . . ?
C29 O4 C6 N4 0.45(13) . . . . ?
C29 O4 C6 C5 -178.95(10) . . . . ?
C4 C5 C6 N4 0.8(2) . . . . ?
C4 C5 C6 O4 -179.93(11) . . . . ?
C1 N1 C7 C8 -0.16(12) . . . . ?
Fe1 N1 C7 C8 175.22(8) . . . . ?
C1 N1 C7 C12 -177.51(12) . . . . ?
Fe1 N1 C7 C12 -2.13(19) . . . . ?
C1 O1 C8 C9 177.18(13) . . . . ?
C1 O1 C8 C7 -0.86(13) . . . . ?
C12 C7 C8 C9 0.22(19) . . . . ?
N1 C7 C8 C9 -177.46(12) . . . . ?
C12 C7 C8 O1 178.33(10) . . . . ?
N1 C7 C8 O1 0.65(13) . . . . ?
O1 C8 C9 C10 -177.43(13) . . . . ?
C7 C8 C9 C10 0.3(2) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C8 C7 C12 C11 -0.51(16) . . . . ?
N1 C7 C12 C11 176.55(11) . . . . ?
C8 C7 C12 C13 -178.45(11) . . . . ?
N1 C7 C12 C13 -1.38(19) . . . . ?
C10 C11 C12 C7 0.29(18) . . . . ?
C10 C11 C12 C13 178.21(13) . . . . ?
C3 N2 C14 C15 0.31(12) . . . . ?
Fe1 N2 C14 C15 -175.66(8) . . . . ?
C3 N2 C14 C19 -178.52(12) . . . . ?
Fe1 N2 C14 C19 5.51(19) . . . . ?
C3 O2 C15 C16 177.77(12) . . . . ?
C3 O2 C15 C14 -0.56(12) . . . . ?
C19 C14 C15 C16 0.76(19) . . . . ?
N2 C14 C15 C16 -178.22(11) . . . . ?
C19 C14 C15 O2 179.14(10) . . . . ?
N2 C14 C15 O2 0.16(13) . . . . ?
O2 C15 C16 C17 -178.62(11) . . . . ?
C14 C15 C16 C17 -0.54(19) . . . . ?
C15 C16 C17 C18 -0.20(19) . . . . ?
C16 C17 C18 C19 0.7(2) . . . . ?
C15 C14 C19 C18 -0.20(17) . . . . ?
N2 C14 C19 C18 178.50(11) . . . . ?
C15 C14 C19 C20 -179.49(11) . . . . ?
N2 C14 C19 C20 -0.79(19) . . . . ?
C17 C18 C19 C14 -0.51(18) . . . . ?
C17 C18 C19 C20 178.78(12) . . . . ?
C4 N3 C21 C22 0.15(12) . . . . ?
Fe1 N3 C21 C22 -176.01(8) . . . . ?
C4 N3 C21 C26 -179.93(12) . . . . ?
Fe1 N3 C21 C26 3.90(19) . . . . ?
C4 O3 C22 C23 -178.19(12) . . . . ?
C4 O3 C22 C21 0.71(12) . . . . ?
C26 C21 C22 C23 -1.53(18) . . . . ?
N3 C21 C22 C23 178.39(11) . . . . ?
C26 C21 C22 O3 179.53(10) . . . . ?
N3 C21 C22 O3 -0.55(12) . . . . ?
O3 C22 C23 C24 179.46(12) . . . . ?
C21 C22 C23 C24 0.73(19) . . . . ?
C22 C23 C24 C25 0.48(19) . . . . ?
C23 C24 C25 C26 -0.9(2) . . . . ?
C22 C21 C26 C25 1.01(17) . . . . ?
N3 C21 C26 C25 -178.89(12) . . . . ?
C22 C21 C26 C27 -179.25(11) . . . . ?
N3 C21 C26 C27 0.8(2) . . . . ?
C24 C25 C26 C21 0.15(18) . . . . ?
C24 C25 C26 C27 -179.59(12) . . . . ?
C6 N4 C28 C29 0.06(12) . . . . ?
Fe1 N4 C28 C29 179.14(8) . . . . ?
C6 N4 C28 C33 178.84(12) . . . . ?
Fe1 N4 C28 C33 -2.08(18) . . . . ?
C6 O4 C29 C30 -179.92(12) . . . . ?
C6 O4 C29 C28 -0.39(12) . . . . ?
C33 C28 C29 C30 0.83(18) . . . . ?
N4 C28 C29 C30 179.76(11) . . . . ?
C33 C28 C29 O4 -178.73(10) . . . . ?
N4 C28 C29 O4 0.21(12) . . . . ?
O4 C29 C30 C31 178.40(12) . . . . ?
C28 C29 C30 C31 -1.07(19) . . . . ?
C29 C30 C31 C32 0.44(19) . . . . ?
C30 C31 C32 C33 0.4(2) . . . . ?
C29 C28 C33 C32 0.08(16) . . . . ?
N4 C28 C33 C32 -178.57(11) . . . . ?
C29 C28 C33 C34 179.37(11) . . . . ?
N4 C28 C33 C34 0.72(19) . . . . ?
C31 C32 C33 C28 -0.68(18) . . . . ?
C31 C32 C33 C34 -179.97(12) . . . . ?
C36 O5 C35 C38 37.15(15) . . . . ?
C35 O5 C36 C37 -40.54(16) . . . . ?
O5 C36 C37 C38 27.26(17) . . . . ?
C36 C37 C38 C35 -4.69(17) . . . . ?
O5 C35 C38 C37 -19.09(17) . . . . ?
C42 O6 C39 C40 35.33(16) . . . . ?
O6 C39 C40 C41 -13.78(16) . . . . ?
C39 C40 C41 C42 -11.12(14) . . . . ?
C39 O6 C42 C41 -42.87(14) . . . . ?
C40 C41 C42 O6 32.81(13) . . . . ?

_refine_diff_density_max         0.576
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.069



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

data_4b
_database_code_depnum_ccdc_archive 'CCDC 2095993'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2021-11-01 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         'C34 H26 N4 Ni O4'
_chemical_formula_sum            'C34 H26 N4 Ni O4'
_chemical_formula_weight         613.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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      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                   11.207(2)
_cell_length_b                   14.891(3)
_cell_length_c                   16.859(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.74(2)
_cell_angle_gamma                90
_cell_volume                     2807.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    373(2)
_cell_measurement_reflns_used    9705
_cell_measurement_theta_min      2.2764
_cell_measurement_theta_max      30.6413

_exptl_crystal_description       block
_exptl_crystal_colour            'clear dark blue-violet'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.198
_exptl_absorpt_coefficient_mu    0.739
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6406
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      373(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'BRUKER Rotating Anode'
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85389
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.826
_diffrn_reflns_theta_max         30.685
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8686
_reflns_number_gt                7408
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0334P)²+3.0748P] 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         8686
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.72777(2) 0.32612(2) 0.64469(2) 0.01219(5) Uani 1 1 d . . . . .
O1 O 0.97291(11) 0.24790(9) 0.82599(7) 0.0205(2) Uani 1 1 d . . . . .
O2 O 0.94231(11) 0.12001(8) 0.56955(7) 0.0174(2) Uani 1 1 d . . . . .
O3 O 0.63830(11) 0.58610(8) 0.57609(7) 0.0189(2) Uani 1 1 d . . . . .
O4 O 0.35893(10) 0.35713(8) 0.61645(8) 0.0193(2) Uani 1 1 d . . . . .
N1 N 0.82030(11) 0.30257(9) 0.74630(8) 0.0141(2) Uani 1 1 d . . . . .
N2 N 0.82090(11) 0.23940(8) 0.58513(8) 0.0130(2) Uani 1 1 d . . . . .
N3 N 0.72386(11) 0.45327(8) 0.61118(8) 0.0134(2) Uani 1 1 d . . . . .
N4 N 0.55191(11) 0.31274(8) 0.63886(8) 0.0135(2) Uani 1 1 d . . . . .
C1 C 0.91142(14) 0.24464(11) 0.75325(9) 0.0156(3) Uani 1 1 d . . . . .
C2 C 0.95030(14) 0.18399(11) 0.69818(10) 0.0166(3) Uani 1 1 d . . . . .
H2 H 1.009603 0.142729 0.713695 0.020 Uiso 1 1 calc R U . . .
C3 C 0.90227(13) 0.18388(10) 0.62048(9) 0.0145(3) Uani 1 1 d . . . . .
C4 C 0.62122(14) 0.49801(10) 0.59566(9) 0.0149(3) Uani 1 1 d . . . . .
C5 C 0.50439(14) 0.46787(10) 0.59708(10) 0.0173(3) Uani 1 1 d . . . . .
H5 H 0.442141 0.507658 0.584225 0.021 Uiso 1 1 calc R U . . .
C6 C 0.47757(13) 0.38044(11) 0.61703(10) 0.0154(3) Uani 1 1 d . . . . .
C7 C 0.91573(15) 0.31298(12) 0.86844(10) 0.0202(3) Uani 1 1 d . . . . .
C8 C 0.94539(18) 0.34039(14) 0.94497(11) 0.0278(4) Uani 1 1 d . . . . .
H8 H 1.011126 0.317520 0.974908 0.033 Uiso 1 1 calc R U . . .
C9 C 0.87020(19) 0.40471(15) 0.97447(11) 0.0301(4) Uani 1 1 d . . . . .
H9 H 0.886142 0.426652 1.025714 0.036 Uiso 1 1 calc R U . . .
C10 C 0.77133(17) 0.43699(13) 0.92874(10) 0.0237(3) Uani 1 1 d . . . . .
H10 H 0.721943 0.478748 0.951279 0.028 Uiso 1 1 calc R U . . .
C11 C 0.74302(15) 0.40940(11) 0.85040(10) 0.0181(3) Uani 1 1 d . . . . .
C12 C 0.82011(14) 0.34607(11) 0.82055(9) 0.0162(3) Uani 1 1 d . . . . .
C13 C 0.63664(16) 0.44561(12) 0.80196(10) 0.0225(3) Uani 1 1 d . . . . .
H13A H 0.663152 0.478076 0.757172 0.034 Uiso 1 1 calc R U . . .
H13B H 0.592470 0.485157 0.834165 0.034 Uiso 1 1 calc R U . . .
H13C H 0.586235 0.396754 0.783570 0.034 Uiso 1 1 calc R U . . .
C14 C 0.88321(14) 0.13799(10) 0.49663(10) 0.0162(3) Uani 1 1 d . . . . .
C15 C 0.89551(16) 0.09238(11) 0.42666(10) 0.0215(3) Uani 1 1 d . . . . .
H15 H 0.943519 0.041695 0.423782 0.026 Uiso 1 1 calc R U . . .
C16 C 0.83101(17) 0.12750(12) 0.36057(11) 0.0233(3) Uani 1 1 d . . . . .
H16 H 0.834644 0.099209 0.311608 0.028 Uiso 1 1 calc R U . . .
C17 C 0.76090(16) 0.20440(12) 0.36627(10) 0.0201(3) Uani 1 1 d . . . . .
H17 H 0.720887 0.226674 0.320358 0.024 Uiso 1 1 calc R U . . .
C18 C 0.74821(14) 0.24942(10) 0.43801(9) 0.0152(3) Uani 1 1 d . . . . .
C19 C 0.81021(13) 0.21246(10) 0.50483(9) 0.0138(3) Uani 1 1 d . . . . .
C20 C 0.67855(15) 0.33511(11) 0.44145(10) 0.0186(3) Uani 1 1 d . . . . .
H20A H 0.650762 0.352614 0.388634 0.028 Uiso 1 1 calc R U . . .
H20B H 0.728961 0.381418 0.464885 0.028 Uiso 1 1 calc R U . . .
H20C H 0.611302 0.326192 0.473044 0.028 Uiso 1 1 calc R U . . .
C21 C 0.76093(15) 0.59812(11) 0.58024(10) 0.0174(3) Uani 1 1 d . . . . .
C22 C 0.82065(17) 0.67708(11) 0.56769(11) 0.0223(3) Uani 1 1 d . . . . .
H22 H 0.780961 0.729996 0.553099 0.027 Uiso 1 1 calc R U . . .
C23 C 0.94405(17) 0.67216(12) 0.57834(12) 0.0249(4) Uani 1 1 d . . . . .
H23 H 0.989538 0.723631 0.572182 0.030 Uiso 1 1 calc R U . . .
C24 C 1.00141(16) 0.59101(12) 0.59821(11) 0.0230(3) Uani 1 1 d . . . . .
H24 H 1.084502 0.590448 0.603968 0.028 Uiso 1 1 calc R U . . .
C25 C 0.94037(15) 0.51079(11) 0.60986(10) 0.0179(3) Uani 1 1 d . . . . .
C26 C 0.81566(14) 0.51683(10) 0.60136(9) 0.0148(3) Uani 1 1 d . . . . .
C27 C 1.00680(15) 0.42595(12) 0.63155(12) 0.0240(3) Uani 1 1 d . . . . .
H27A H 0.978622 0.378436 0.596690 0.036 Uiso 1 1 calc R U . . .
H27B H 0.993550 0.410086 0.685468 0.036 Uiso 1 1 calc R U . . .
H27C H 1.090747 0.435015 0.626398 0.036 Uiso 1 1 calc R U . . .
C28 C 0.35814(14) 0.26857(11) 0.64058(10) 0.0180(3) Uani 1 1 d . . . . .
C29 C 0.25862(15) 0.21610(12) 0.64919(11) 0.0228(3) Uani 1 1 d . . . . .
H29 H 0.181233 0.237204 0.638067 0.027 Uiso 1 1 calc R U . . .
C30 C 0.28267(16) 0.12901(12) 0.67582(12) 0.0245(4) Uani 1 1 d . . . . .
H30 H 0.219341 0.090080 0.682860 0.029 Uiso 1 1 calc R U . . .
C31 C 0.39905(16) 0.09893(11) 0.69212(10) 0.0208(3) Uani 1 1 d . . . . .
H31 H 0.410786 0.040413 0.710272 0.025 Uiso 1 1 calc R U . . .
C32 C 0.49975(14) 0.15297(10) 0.68240(9) 0.0158(3) Uani 1 1 d . . . . .
C33 C 0.47576(13) 0.24005(10) 0.65534(9) 0.0141(3) Uani 1 1 d . . . . .
C34 C 0.62397(15) 0.11883(11) 0.70119(11) 0.0211(3) Uani 1 1 d . . . . .
H34A H 0.667786 0.120868 0.654160 0.032 Uiso 1 1 calc R U . . .
H34B H 0.620553 0.058023 0.719816 0.032 Uiso 1 1 calc R U . . .
H34C H 0.663247 0.155710 0.741659 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.9751(14) . ?
Ni1 N2 1.9754(13) . ?
Ni1 N3 1.9755(13) . ?
Ni1 N4 1.9770(13) . ?
O1 C1 1.3678(19) . ?
O1 C7 1.386(2) . ?
O2 C3 1.3761(18) . ?
O2 C14 1.384(2) . ?
O3 C4 1.3692(18) . ?
O3 C21 1.383(2) . ?
O4 C6 1.3736(19) . ?
O4 C28 1.380(2) . ?
N1 C1 1.336(2) . ?
N1 C12 1.410(2) . ?
N2 C3 1.3414(19) . ?
N2 C19 1.409(2) . ?
N3 C4 1.340(2) . ?
N3 C26 1.416(2) . ?
N4 C6 1.3438(19) . ?
N4 C33 1.4171(19) . ?
C1 C2 1.386(2) . ?
C2 C3 1.383(2) . ?
C4 C5 1.386(2) . ?
C5 C6 1.383(2) . ?
C7 C8 1.373(2) . ?
C7 C12 1.389(2) . ?
C8 C9 1.389(3) . ?
C9 C10 1.393(3) . ?
C10 C11 1.400(2) . ?
C11 C12 1.395(2) . ?
C11 C13 1.501(2) . ?
C14 C15 1.376(2) . ?
C14 C19 1.390(2) . ?
C15 C16 1.390(3) . ?
C16 C17 1.396(2) . ?
C17 C18 1.398(2) . ?
C18 C19 1.397(2) . ?
C18 C20 1.499(2) . ?
C21 C22 1.376(2) . ?
C21 C26 1.393(2) . ?
C22 C23 1.385(3) . ?
C23 C24 1.399(3) . ?
C24 C25 1.397(2) . ?
C25 C26 1.399(2) . ?
C25 C27 1.500(2) . ?
C28 C29 1.377(2) . ?
C28 C33 1.392(2) . ?
C29 C30 1.393(3) . ?
C30 C31 1.389(3) . ?
C31 C32 1.404(2) . ?
C32 C33 1.395(2) . ?
C32 C34 1.496(2) . ?

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 Ni1 N2 93.43(6) . . ?
N1 Ni1 N3 114.76(6) . . ?
N2 Ni1 N3 118.93(5) . . ?
N1 Ni1 N4 119.37(6) . . ?
N2 Ni1 N4 117.83(5) . . ?
N3 Ni1 N4 94.53(5) . . ?
C1 O1 C7 105.36(13) . . ?
C3 O2 C14 105.30(12) . . ?
C4 O3 C21 105.42(12) . . ?
C6 O4 C28 105.31(12) . . ?
C1 N1 C12 105.32(13) . . ?
C1 N1 Ni1 123.07(11) . . ?
C12 N1 Ni1 131.11(11) . . ?
C3 N2 C19 105.31(12) . . ?
C3 N2 Ni1 122.92(11) . . ?
C19 N2 Ni1 131.27(10) . . ?
C4 N3 C26 105.42(13) . . ?
C4 N3 Ni1 122.34(10) . . ?
C26 N3 Ni1 132.18(10) . . ?
C6 N4 C33 104.84(12) . . ?
C6 N4 Ni1 122.43(11) . . ?
C33 N4 Ni1 132.72(10) . . ?
N1 C1 O1 113.15(14) . . ?
N1 C1 C2 129.34(15) . . ?
O1 C1 C2 117.50(14) . . ?
C3 C2 C1 121.01(14) . . ?
N2 C3 O2 112.86(14) . . ?
N2 C3 C2 129.15(14) . . ?
O2 C3 C2 117.98(13) . . ?
N3 C4 O3 113.05(13) . . ?
N3 C4 C5 129.46(14) . . ?
O3 C4 C5 117.49(14) . . ?
C6 C5 C4 121.99(14) . . ?
N4 C6 O4 113.26(13) . . ?
N4 C6 C5 129.22(14) . . ?
O4 C6 C5 117.51(14) . . ?
C8 C7 O1 126.95(16) . . ?
C8 C7 C12 124.81(17) . . ?
O1 C7 C12 108.23(14) . . ?
C7 C8 C9 115.21(17) . . ?
C8 C9 C10 121.25(17) . . ?
C9 C10 C11 122.95(17) . . ?
C12 C11 C10 115.55(16) . . ?
C12 C11 C13 122.37(15) . . ?
C10 C11 C13 122.08(15) . . ?
C7 C12 C11 120.16(15) . . ?
C7 C12 N1 107.90(14) . . ?
C11 C12 N1 131.91(15) . . ?
C15 C14 O2 126.66(14) . . ?
C15 C14 C19 124.86(15) . . ?
O2 C14 C19 108.46(13) . . ?
C14 C15 C16 115.18(15) . . ?
C15 C16 C17 121.28(16) . . ?
C16 C17 C18 122.85(16) . . ?
C19 C18 C17 115.81(14) . . ?
C19 C18 C20 122.47(14) . . ?
C17 C18 C20 121.62(15) . . ?
C14 C19 C18 119.92(14) . . ?
C14 C19 N2 107.99(13) . . ?
C18 C19 N2 131.98(14) . . ?
C22 C21 O3 126.47(15) . . ?
C22 C21 C26 124.85(16) . . ?
O3 C21 C26 108.67(13) . . ?
C21 C22 C23 115.24(16) . . ?
C22 C23 C24 121.07(16) . . ?
C25 C24 C23 123.42(16) . . ?
C24 C25 C26 115.21(15) . . ?
C24 C25 C27 120.99(15) . . ?
C26 C25 C27 123.78(15) . . ?
C21 C26 C25 120.17(15) . . ?
C21 C26 N3 107.44(14) . . ?
C25 C26 N3 132.39(14) . . ?
C29 C28 O4 126.44(15) . . ?
C29 C28 C33 124.90(16) . . ?
O4 C28 C33 108.66(14) . . ?
C28 C29 C30 114.91(16) . . ?
C31 C30 C29 121.56(16) . . ?
C30 C31 C32 122.91(16) . . ?
C33 C32 C31 115.57(15) . . ?
C33 C32 C34 122.81(14) . . ?
C31 C32 C34 121.61(15) . . ?
C28 C33 C32 120.14(14) . . ?
C28 C33 N4 107.90(13) . . ?
C32 C33 N4 131.95(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 O1 -1.24(18) . . . . ?
Ni1 N1 C1 O1 171.51(10) . . . . ?
C12 N1 C1 C2 178.87(16) . . . . ?
Ni1 N1 C1 C2 -8.4(2) . . . . ?
C7 O1 C1 N1 0.18(18) . . . . ?
C7 O1 C1 C2 -179.91(14) . . . . ?
N1 C1 C2 C3 7.6(3) . . . . ?
O1 C1 C2 C3 -172.25(14) . . . . ?
C19 N2 C3 O2 -2.41(17) . . . . ?
Ni1 N2 C3 O2 170.33(9) . . . . ?
C19 N2 C3 C2 176.37(16) . . . . ?
Ni1 N2 C3 C2 -10.9(2) . . . . ?
C14 O2 C3 N2 1.15(17) . . . . ?
C14 O2 C3 C2 -177.78(14) . . . . ?
C1 C2 C3 N2 3.3(3) . . . . ?
C1 C2 C3 O2 -177.99(14) . . . . ?
C26 N3 C4 O3 0.22(17) . . . . ?
Ni1 N3 C4 O3 177.86(10) . . . . ?
C26 N3 C4 C5 -179.54(16) . . . . ?
Ni1 N3 C4 C5 -1.9(2) . . . . ?
C21 O3 C4 N3 -0.55(18) . . . . ?
C21 O3 C4 C5 179.23(14) . . . . ?
N3 C4 C5 C6 0.5(3) . . . . ?
O3 C4 C5 C6 -179.21(15) . . . . ?
C33 N4 C6 O4 -1.21(18) . . . . ?
Ni1 N4 C6 O4 179.69(10) . . . . ?
C33 N4 C6 C5 177.62(17) . . . . ?
Ni1 N4 C6 C5 -1.5(2) . . . . ?
C28 O4 C6 N4 0.75(18) . . . . ?
C28 O4 C6 C5 -178.23(15) . . . . ?
C4 C5 C6 N4 1.4(3) . . . . ?
C4 C5 C6 O4 -179.82(15) . . . . ?
C1 O1 C7 C8 -179.89(19) . . . . ?
C1 O1 C7 C12 0.98(18) . . . . ?
O1 C7 C8 C9 -177.67(18) . . . . ?
C12 C7 C8 C9 1.3(3) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C8 C9 C10 C11 -1.9(3) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C9 C10 C11 C13 -179.48(19) . . . . ?
C8 C7 C12 C11 -2.6(3) . . . . ?
O1 C7 C12 C11 176.55(15) . . . . ?
C8 C7 C12 N1 179.11(18) . . . . ?
O1 C7 C12 N1 -1.74(19) . . . . ?
C10 C11 C12 C7 1.5(2) . . . . ?
C13 C11 C12 C7 -178.41(16) . . . . ?
C10 C11 C12 N1 179.33(17) . . . . ?
C13 C11 C12 N1 -0.6(3) . . . . ?
C1 N1 C12 C7 1.80(18) . . . . ?
Ni1 N1 C12 C7 -170.12(12) . . . . ?
C1 N1 C12 C11 -176.21(17) . . . . ?
Ni1 N1 C12 C11 11.9(3) . . . . ?
C3 O2 C14 C15 179.06(16) . . . . ?
C3 O2 C14 C19 0.64(16) . . . . ?
O2 C14 C15 C16 -176.26(16) . . . . ?
C19 C14 C15 C16 1.9(3) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C15 C16 C17 C18 -1.7(3) . . . . ?
C16 C17 C18 C19 -0.2(2) . . . . ?
C16 C17 C18 C20 176.09(16) . . . . ?
C15 C14 C19 C18 -3.9(3) . . . . ?
O2 C14 C19 C18 174.52(13) . . . . ?
C15 C14 C19 N2 179.45(15) . . . . ?
O2 C14 C19 N2 -2.10(17) . . . . ?
C17 C18 C19 C14 2.9(2) . . . . ?
C20 C18 C19 C14 -173.40(15) . . . . ?
C17 C18 C19 N2 178.54(16) . . . . ?
C20 C18 C19 N2 2.3(3) . . . . ?
C3 N2 C19 C14 2.71(16) . . . . ?
Ni1 N2 C19 C14 -169.18(11) . . . . ?
C3 N2 C19 C18 -173.35(16) . . . . ?
Ni1 N2 C19 C18 14.8(3) . . . . ?
C4 O3 C21 C22 -177.90(17) . . . . ?
C4 O3 C21 C26 0.66(17) . . . . ?
O3 C21 C22 C23 177.68(16) . . . . ?
C26 C21 C22 C23 -0.7(3) . . . . ?
C21 C22 C23 C24 1.7(3) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C23 C24 C25 C27 -179.64(18) . . . . ?
C22 C21 C26 C25 -1.2(3) . . . . ?
O3 C21 C26 C25 -179.83(14) . . . . ?
C22 C21 C26 N3 178.04(16) . . . . ?
O3 C21 C26 N3 -0.55(18) . . . . ?
C24 C25 C26 C21 1.9(2) . . . . ?
C27 C25 C26 C21 -179.34(16) . . . . ?
C24 C25 C26 N3 -177.15(16) . . . . ?
C27 C25 C26 N3 1.6(3) . . . . ?
C4 N3 C26 C21 0.21(17) . . . . ?
Ni1 N3 C26 C21 -177.10(11) . . . . ?
C4 N3 C26 C25 179.37(17) . . . . ?
Ni1 N3 C26 C25 2.1(3) . . . . ?
C6 O4 C28 C29 179.91(17) . . . . ?
C6 O4 C28 C33 0.06(18) . . . . ?
O4 C28 C29 C30 -178.92(17) . . . . ?
C33 C28 C29 C30 0.9(3) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C29 C30 C31 C32 -0.6(3) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C30 C31 C32 C34 179.43(17) . . . . ?
C29 C28 C33 C32 -1.3(3) . . . . ?
O4 C28 C33 C32 178.58(14) . . . . ?
C29 C28 C33 N4 179.36(16) . . . . ?
O4 C28 C33 N4 -0.79(18) . . . . ?
C31 C32 C33 C28 0.6(2) . . . . ?
C34 C32 C33 C28 -178.53(16) . . . . ?
C31 C32 C33 N4 179.80(16) . . . . ?
C34 C32 C33 N4 0.7(3) . . . . ?
C6 N4 C33 C28 1.19(17) . . . . ?
Ni1 N4 C33 C28 -179.85(11) . . . . ?
C6 N4 C33 C32 -178.07(17) . . . . ?
Ni1 N4 C33 C32 0.9(3) . . . . ?

_refine_diff_density_max         0.451
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.091


