# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

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

data_complex_1
_database_code_depnum_ccdc_archive 'CCDC 2254712'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UCSB
United States of America
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H76 Fe Li2 N4 O2'
_chemical_formula_weight         858.89

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'
Li Li -0.0003 0.0001 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.334(5)
_cell_length_b                   13.388(4)
_cell_length_c                   23.028(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.142(3)
_cell_angle_gamma                90
_cell_volume                     5521(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8616
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      22.52

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.310
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4990
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_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 APEXII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39849
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.137
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_full        24.713
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9402
_reflns_number_gt                5459
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1062P)²+7.6576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0066(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9402
_refine_ls_number_parameters     549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.2339
_refine_ls_wR_factor_gt          0.1998
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.028
_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
Li1 Li 0.3610(4) 0.6307(6) 0.5871(4) 0.0462(19) Uani 1 1 d . . . . .
O2 O 0.09545(19) 1.0007(2) 0.36892(14) 0.0507(9) Uani 1 1 d . . . . .
Fe1 Fe 0.25767(3) 0.76844(5) 0.51314(3) 0.0361(2) Uani 1 1 d . . . . .
N3 N 0.1681(2) 0.7552(3) 0.43027(16) 0.0383(9) Uani 1 1 d . . . . .
O1 O 0.43227(17) 0.5315(2) 0.63873(14) 0.0495(9) Uani 1 1 d . . . . .
N2 N 0.3647(2) 0.7320(3) 0.52251(17) 0.0409(9) Uani 1 1 d . . . . .
N4 N 0.2378(2) 0.9168(3) 0.52054(16) 0.0392(9) Uani 1 1 d . . . . .
C17 C 0.4971(2) 0.7230(4) 0.5397(2) 0.0426(11) Uani 1 1 d . . . . .
C39 C 0.2170(3) 1.0945(3) 0.5330(2) 0.0398(11) Uani 1 1 d . . . . .
C28 C 0.0510(3) 0.7221(3) 0.3421(2) 0.0398(11) Uani 1 1 d . . . . .
C12 C 0.4166(3) 0.7567(3) 0.5024(2) 0.0414(11) Uani 1 1 d . . . . .
N1 N 0.2573(2) 0.6686(3) 0.58058(16) 0.0399(9) Uani 1 1 d . . . . .
C40 C 0.2369(3) 1.1529(4) 0.4910(2) 0.0568(14) Uani 1 1 d . . . . .
H40 H 0.276048 1.132618 0.479699 0.068 Uiso 1 1 calc R U . . .
C29 C 0.0418(3) 0.7704(4) 0.2858(2) 0.0595(14) Uani 1 1 d . . . . .
H29 H 0.082981 0.780288 0.274866 0.071 Uiso 1 1 calc R U . . .
C19 C 0.6268(3) 0.7605(5) 0.6087(3) 0.0669(16) Uani 1 1 d . . . . .
H19 H 0.663656 0.807269 0.628819 0.080 Uiso 1 1 calc R U . . .
C42 C 0.1392(4) 1.2734(4) 0.4819(3) 0.0733(18) Uani 1 1 d . . . . .
H42 H 0.113359 1.331603 0.464713 0.088 Uiso 1 1 calc R U . . .
C24 C 0.1547(3) 0.5819(3) 0.3802(2) 0.0459(12) Uani 1 1 d . . . . .
C44 C 0.1579(3) 1.1283(4) 0.5497(2) 0.0576(14) Uani 1 1 d . . . . .
H44 H 0.144228 1.091887 0.578041 0.069 Uiso 1 1 calc R U . . .
C15 C 0.3338(3) 0.7806(4) 0.3874(2) 0.0620(15) Uani 1 1 d . . . . .
H15A H 0.320959 0.824402 0.351832 0.093 Uiso 1 1 calc R U . . .
H15B H 0.292095 0.774940 0.400176 0.093 Uiso 1 1 calc R U . . .
H15C H 0.346108 0.715839 0.376165 0.093 Uiso 1 1 calc R U . . .
C34 C 0.2562(3) 0.9934(3) 0.5575(2) 0.0419(11) Uani 1 1 d . . . . .
C23 C 0.1298(2) 0.6903(3) 0.38899(19) 0.0374(10) Uani 1 1 d . . . . .
C27 C 0.2284(3) 0.5525(4) 0.4343(2) 0.0542(14) Uani 1 1 d . . . . .
H27A H 0.221637 0.556659 0.473513 0.081 Uiso 1 1 calc R U . . .
H27B H 0.267411 0.597353 0.435011 0.081 Uiso 1 1 calc R U . . .
H27C H 0.241662 0.485460 0.428095 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1143(4) 0.7635(6) 0.5635(4) 0.1067(13) Uani 1 1 d . . . . .
H3A H 0.067235 0.785565 0.563896 0.160 Uiso 1 1 calc R U . . .
H3B H 0.108590 0.746939 0.521341 0.160 Uiso 1 1 calc R U . . .
H3C H 0.150508 0.815953 0.578899 0.160 Uiso 1 1 calc R U . . .
C6 C 0.2505(3) 0.5429(4) 0.6542(2) 0.0433(12) Uani 1 1 d . . . . .
C14 C 0.3864(3) 0.9326(4) 0.4566(3) 0.0604(14) Uani 1 1 d . . . . .
H14A H 0.374201 0.972307 0.419349 0.091 Uiso 1 1 calc R U . . .
H14B H 0.429916 0.959729 0.488978 0.091 Uiso 1 1 calc R U . . .
H14C H 0.345271 0.933340 0.470320 0.091 Uiso 1 1 calc R U . . .
C18 C 0.5547(3) 0.7928(4) 0.5707(2) 0.0554(14) Uani 1 1 d . . . . .
H18 H 0.544470 0.860860 0.565854 0.066 Uiso 1 1 calc R U . . .
C13 C 0.4023(3) 0.8239(4) 0.4425(2) 0.0477(12) Uani 1 1 d . . . . .
C1 C 0.2183(3) 0.6327(3) 0.6103(2) 0.0407(11) Uani 1 1 d . . . . .
C35 C 0.3180(3) 0.9961(4) 0.6258(2) 0.0483(12) Uani 1 1 d . . . . .
C33 C -0.0125(3) 0.7068(4) 0.3566(2) 0.0591(14) Uani 1 1 d . . . . .
H33 H -0.007895 0.673528 0.393318 0.071 Uiso 1 1 calc R U . . .
C43 C 0.1191(3) 1.2178(4) 0.5234(3) 0.0678(16) Uani 1 1 d . . . . .
H43 H 0.079797 1.239046 0.534374 0.081 Uiso 1 1 calc R U . . .
C47 C 0.4901(3) 0.5636(4) 0.6975(2) 0.0605(15) Uani 1 1 d . . . . .
H47A H 0.539059 0.547916 0.697463 0.073 Uiso 1 1 calc R U . . .
H47B H 0.484327 0.529141 0.732466 0.073 Uiso 1 1 calc R U . . .
C2 C 0.1405(4) 0.6718(6) 0.6051(4) 0.1067(13) Uani 1 1 d . . . . .
C41 C 0.1981(4) 1.2420(4) 0.4658(3) 0.0719(17) Uani 1 1 d . . . . .
H41 H 0.212134 1.279977 0.438221 0.086 Uiso 1 1 calc R U . . .
C25 C 0.0928(3) 0.5050(4) 0.3779(3) 0.0670(16) Uani 1 1 d . . . . .
H25A H 0.082256 0.510990 0.415250 0.101 Uiso 1 1 calc R U . . .
H25B H 0.109988 0.438525 0.375092 0.101 Uiso 1 1 calc R U . . .
H25C H 0.048317 0.518229 0.341898 0.101 Uiso 1 1 calc R U . . .
C22 C 0.5159(3) 0.6200(4) 0.5484(2) 0.0484(12) Uani 1 1 d . . . . .
H22 H 0.479293 0.572484 0.529058 0.058 Uiso 1 1 calc R U . . .
C45 C 0.3755(3) 0.3991(4) 0.5648(3) 0.0650(15) Uani 1 1 d . . . . .
H45A H 0.327689 0.412934 0.566757 0.097 Uiso 1 1 calc R U . . .
H45B H 0.378645 0.329367 0.556354 0.097 Uiso 1 1 calc R U . . .
H45C H 0.381385 0.438070 0.532006 0.097 Uiso 1 1 calc R U . . .
C31 C -0.0908(4) 0.7901(5) 0.2608(3) 0.079(2) Uani 1 1 d . . . . .
H31 H -0.137209 0.813484 0.234195 0.095 Uiso 1 1 calc R U . . .
C32 C -0.0832(3) 0.7412(5) 0.3161(3) 0.0734(18) Uani 1 1 d . . . . .
H32 H -0.124798 0.731086 0.326444 0.088 Uiso 1 1 calc R U . . .
C7 C 0.2327(3) 0.4436(4) 0.6320(3) 0.0592(14) Uani 1 1 d . . . . .
H7 H 0.197289 0.433209 0.591881 0.071 Uiso 1 1 calc R U . . .
C46 C 0.4373(3) 0.4259(4) 0.6276(3) 0.0623(15) Uani 1 1 d . . . . .
H46A H 0.431393 0.387424 0.661099 0.075 Uiso 1 1 calc R U . . .
H46B H 0.485779 0.410606 0.626380 0.075 Uiso 1 1 calc R U . . .
C26 C 0.1667(3) 0.5758(4) 0.3168(2) 0.0682(17) Uani 1 1 d . . . . .
H26A H 0.180529 0.508903 0.310692 0.102 Uiso 1 1 calc R U . . .
H26B H 0.205763 0.621019 0.317986 0.102 Uiso 1 1 calc R U . . .
H26C H 0.121306 0.593732 0.282950 0.102 Uiso 1 1 calc R U . . .
C11 C 0.3036(3) 0.5565(4) 0.7155(2) 0.0607(15) Uani 1 1 d . . . . .
H11 H 0.316144 0.620608 0.731588 0.073 Uiso 1 1 calc R U . . .
C16 C 0.4703(3) 0.8238(5) 0.4206(3) 0.0670(16) Uani 1 1 d . . . . .
H16A H 0.482871 0.756194 0.414742 0.100 Uiso 1 1 calc R U . . .
H16B H 0.512419 0.855410 0.452004 0.100 Uiso 1 1 calc R U . . .
H16C H 0.456952 0.859655 0.381842 0.100 Uiso 1 1 calc R U . . .
C21 C 0.5881(3) 0.5883(4) 0.5855(2) 0.0572(14) Uani 1 1 d . . . . .
H21 H 0.599162 0.520403 0.589501 0.069 Uiso 1 1 calc R U . . .
C10 C 0.3381(4) 0.4719(6) 0.7531(3) 0.080(2) Uani 1 1 d . . . . .
H10 H 0.373324 0.481078 0.793454 0.096 Uiso 1 1 calc R U . . .
C20 C 0.6436(3) 0.6577(5) 0.6165(3) 0.0654(16) Uani 1 1 d . . . . .
H20 H 0.691176 0.636342 0.641937 0.078 Uiso 1 1 calc R U . . .
C36 C 0.2844(4) 1.0254(6) 0.6746(3) 0.100(2) Uani 1 1 d . . . . .
H36A H 0.245979 0.978658 0.672822 0.150 Uiso 1 1 calc R U . . .
H36B H 0.263380 1.091265 0.665475 0.150 Uiso 1 1 calc R U . . .
H36C H 0.322863 1.024572 0.715782 0.150 Uiso 1 1 calc R U . . .
C51 C 0.1146(4) 1.0428(6) 0.3198(3) 0.095(2) Uani 1 1 d . . . . .
H51A H 0.116050 1.114987 0.323499 0.114 Uiso 1 1 calc R U . . .
H51B H 0.076329 1.025576 0.279572 0.114 Uiso 1 1 calc R U . . .
C8 C 0.2669(4) 0.3609(5) 0.6686(4) 0.0774(19) Uani 1 1 d . . . . .
H8 H 0.254959 0.296608 0.652660 0.093 Uiso 1 1 calc R U . . .
C50 C 0.0242(3) 1.0378(5) 0.3676(3) 0.0798(19) Uani 1 1 d . . . . .
H50A H -0.014772 1.023782 0.327186 0.096 Uiso 1 1 calc R U . . .
H50B H 0.026790 1.109583 0.373962 0.096 Uiso 1 1 calc R U . . .
C52 C 0.1871(4) 1.0069(6) 0.3218(4) 0.098(2) Uani 1 1 d . . . . .
H52A H 0.225640 1.028432 0.360089 0.147 Uiso 1 1 calc R U . . .
H52B H 0.196450 1.033432 0.286736 0.147 Uiso 1 1 calc R U . . .
H52C H 0.186551 0.935240 0.319883 0.147 Uiso 1 1 calc R U . . .
C38 C 0.3581(4) 0.8973(5) 0.6429(3) 0.111(3) Uani 1 1 d . . . . .
H38A H 0.323167 0.845935 0.642226 0.167 Uiso 1 1 calc R U . . .
H38B H 0.396345 0.901572 0.684084 0.167 Uiso 1 1 calc R U . . .
H38C H 0.380399 0.881414 0.613133 0.167 Uiso 1 1 calc R U . . .
C37 C 0.3748(4) 1.0793(6) 0.6272(3) 0.109(3) Uani 1 1 d . . . . .
H37A H 0.414347 1.080992 0.667819 0.163 Uiso 1 1 calc R U . . .
H37B H 0.349829 1.142794 0.618663 0.163 Uiso 1 1 calc R U . . .
H37C H 0.395177 1.065563 0.595937 0.163 Uiso 1 1 calc R U . . .
C30 C -0.0286(4) 0.8039(5) 0.2457(3) 0.0798(19) Uani 1 1 d . . . . .
H30 H -0.033684 0.835769 0.208418 0.096 Uiso 1 1 calc R U . . .
C5 C 0.1444(4) 0.7060(6) 0.6710(4) 0.1067(13) Uani 1 1 d . . . . .
H5A H 0.100882 0.744615 0.666510 0.160 Uiso 1 1 calc R U . . .
H5B H 0.188303 0.746001 0.690710 0.160 Uiso 1 1 calc R U . . .
H5C H 0.146582 0.648373 0.696482 0.160 Uiso 1 1 calc R U . . .
C49 C 0.0063(4) 0.9869(5) 0.4192(3) 0.091(2) Uani 1 1 d . . . . .
H49A H 0.000200 0.916539 0.410984 0.137 Uiso 1 1 calc R U . . .
H49B H -0.039022 1.014190 0.420503 0.137 Uiso 1 1 calc R U . . .
H49C H 0.046454 0.997933 0.458807 0.137 Uiso 1 1 calc R U . . .
C48 C 0.4825(3) 0.6768(4) 0.7040(3) 0.0728(17) Uani 1 1 d . . . . .
H48A H 0.489599 0.710353 0.669846 0.109 Uiso 1 1 calc R U . . .
H48B H 0.519501 0.699101 0.742955 0.109 Uiso 1 1 calc R U . . .
H48C H 0.433615 0.691690 0.703329 0.109 Uiso 1 1 calc R U . . .
C9 C 0.3193(4) 0.3755(6) 0.7294(4) 0.089(2) Uani 1 1 d . . . . .
H9 H 0.341589 0.320649 0.754203 0.107 Uiso 1 1 calc R U . . .
C4 C 0.0806(4) 0.5889(6) 0.5772(4) 0.1067(13) Uani 1 1 d . . . . .
H4A H 0.092611 0.532209 0.604741 0.160 Uiso 1 1 calc R U . . .
H4B H 0.079860 0.569093 0.536859 0.160 Uiso 1 1 calc R U . . .
H4C H 0.032401 0.614208 0.572678 0.160 Uiso 1 1 calc R U . . .
Li2 Li 0.1538(4) 0.9036(6) 0.4347(3) 0.0451(19) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O1 1.960(8) . ?
Li1 N2 2.033(8) . ?
Li1 N1 2.018(9) . ?
Li1 Fe1 2.780(8) . ?
O2 C51 1.432(7) . ?
O2 C50 1.454(7) . ?
O2 Li2 1.992(8) . ?
Fe1 N1 2.051(4) . ?
Fe1 N3 2.045(4) . ?
Fe1 N4 2.043(4) . ?
Fe1 N2 2.056(4) . ?
Fe1 Li2 2.800(8) . ?
N3 C23 1.294(5) . ?
N3 Li2 2.015(8) . ?
O1 C46 1.446(6) . ?
O1 C47 1.458(6) . ?
N2 C12 1.296(6) . ?
N4 C34 1.294(5) . ?
N4 Li2 2.039(8) . ?
C17 C22 1.422(7) . ?
C17 C18 1.423(7) . ?
C17 C12 1.535(6) . ?
C39 C44 1.410(7) . ?
C39 C40 1.405(7) . ?
C39 C34 1.549(6) . ?
C28 C33 1.402(7) . ?
C28 C29 1.400(7) . ?
C28 C23 1.559(6) . ?
C12 C13 1.583(6) . ?
N1 C1 1.288(6) . ?
C40 C41 1.412(7) . ?
C29 C30 1.400(7) . ?
C19 C20 1.411(8) . ?
C19 C18 1.406(7) . ?
C42 C41 1.390(9) . ?
C42 C43 1.377(8) . ?
C24 C27 1.548(6) . ?
C24 C26 1.563(7) . ?
C24 C25 1.564(7) . ?
C24 C23 1.566(6) . ?
C44 C43 1.422(7) . ?
C15 C13 1.560(7) . ?
C34 C35 1.578(6) . ?
C3 C2 1.523(10) . ?
C6 C7 1.419(7) . ?
C6 C11 1.411(7) . ?
C6 C1 1.542(6) . ?
C14 C13 1.548(7) . ?
C13 C16 1.574(7) . ?
C1 C2 1.554(8) . ?
C35 C38 1.509(7) . ?
C35 C36 1.545(8) . ?
C35 C37 1.557(8) . ?
C33 C32 1.410(7) . ?
C47 C48 1.536(8) . ?
C2 C4 1.557(11) . ?
C2 C5 1.561(11) . ?
C22 C21 1.400(7) . ?
C45 C46 1.531(7) . ?
C31 C32 1.391(9) . ?
C31 C30 1.384(9) . ?
C7 C8 1.398(8) . ?
C11 C10 1.429(8) . ?
C21 C20 1.395(8) . ?
C10 C9 1.395(10) . ?
C51 C52 1.465(9) . ?
C8 C9 1.398(10) . ?
C50 C49 1.519(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Li1 N2 133.3(4) . . ?
O1 Li1 N1 131.8(4) . . ?
N2 Li1 N1 94.9(4) . . ?
O1 Li1 Fe1 178.8(4) . . ?
N2 Li1 Fe1 47.5(2) . . ?
N1 Li1 Fe1 47.4(2) . . ?
C51 O2 C50 112.0(4) . . ?
C51 O2 Li2 128.1(4) . . ?
C50 O2 Li2 120.0(4) . . ?
N1 Fe1 N3 114.00(14) . . ?
N1 Fe1 N4 121.09(14) . . ?
N3 Fe1 N4 92.45(14) . . ?
N1 Fe1 N2 93.21(14) . . ?
N3 Fe1 N2 122.81(15) . . ?
N4 Fe1 N2 115.83(15) . . ?
N1 Fe1 Li1 46.41(19) . . ?
N3 Fe1 Li1 132.41(19) . . ?
N4 Fe1 Li1 135.10(19) . . ?
N2 Fe1 Li1 46.82(19) . . ?
N1 Fe1 Li2 134.7(2) . . ?
N3 Fe1 Li2 45.96(18) . . ?
N4 Fe1 Li2 46.64(18) . . ?
N2 Fe1 Li2 132.0(2) . . ?
Li1 Fe1 Li2 177.9(2) . . ?
C23 N3 Li2 130.4(4) . . ?
C23 N3 Fe1 142.4(3) . . ?
Li2 N3 Fe1 87.2(2) . . ?
C46 O1 C47 111.9(4) . . ?
C46 O1 Li1 129.3(4) . . ?
C47 O1 Li1 118.7(4) . . ?
C12 N2 Li1 132.6(4) . . ?
C12 N2 Fe1 141.7(3) . . ?
Li1 N2 Fe1 85.7(3) . . ?
C34 N4 Li2 128.8(4) . . ?
C34 N4 Fe1 144.3(3) . . ?
Li2 N4 Fe1 86.6(3) . . ?
C22 C17 C18 117.2(4) . . ?
C22 C17 C12 121.0(4) . . ?
C18 C17 C12 121.7(4) . . ?
C44 C39 C40 117.9(4) . . ?
C44 C39 C34 121.1(4) . . ?
C40 C39 C34 120.9(4) . . ?
C33 C28 C29 118.1(4) . . ?
C33 C28 C23 120.7(4) . . ?
C29 C28 C23 121.1(4) . . ?
N2 C12 C17 119.0(4) . . ?
N2 C12 C13 123.6(4) . . ?
C17 C12 C13 117.4(4) . . ?
C1 N1 Li1 129.2(4) . . ?
C1 N1 Fe1 144.6(3) . . ?
Li1 N1 Fe1 86.2(3) . . ?
C41 C40 C39 120.9(5) . . ?
C28 C29 C30 120.7(6) . . ?
C20 C19 C18 120.4(5) . . ?
C41 C42 C43 119.8(5) . . ?
C27 C24 C26 108.9(4) . . ?
C27 C24 C25 108.7(4) . . ?
C26 C24 C25 108.4(4) . . ?
C27 C24 C23 111.4(4) . . ?
C26 C24 C23 109.3(4) . . ?
C25 C24 C23 110.2(4) . . ?
C39 C44 C43 120.5(5) . . ?
N4 C34 C39 118.6(4) . . ?
N4 C34 C35 126.2(4) . . ?
C39 C34 C35 115.2(4) . . ?
N3 C23 C28 117.6(4) . . ?
N3 C23 C24 126.8(4) . . ?
C28 C23 C24 115.6(4) . . ?
C7 C6 C11 117.8(5) . . ?
C7 C6 C1 120.8(4) . . ?
C11 C6 C1 121.1(4) . . ?
C19 C18 C17 121.0(5) . . ?
C15 C13 C14 110.2(4) . . ?
C15 C13 C16 107.2(4) . . ?
C14 C13 C16 108.9(4) . . ?
C15 C13 C12 108.3(4) . . ?
C14 C13 C12 109.5(4) . . ?
C16 C13 C12 112.7(4) . . ?
N1 C1 C6 117.8(4) . . ?
N1 C1 C2 125.2(5) . . ?
C6 C1 C2 117.0(5) . . ?
C38 C35 C36 110.5(5) . . ?
C38 C35 C37 109.4(6) . . ?
C36 C35 C37 106.8(5) . . ?
C38 C35 C34 111.2(4) . . ?
C36 C35 C34 111.3(4) . . ?
C37 C35 C34 107.4(4) . . ?
C28 C33 C32 120.9(5) . . ?
C42 C43 C44 120.5(6) . . ?
O1 C47 C48 108.3(4) . . ?
C3 C2 C4 107.2(7) . . ?
C3 C2 C5 105.0(7) . . ?
C4 C2 C5 111.5(6) . . ?
C3 C2 C1 113.8(6) . . ?
C4 C2 C1 109.9(6) . . ?
C5 C2 C1 109.4(6) . . ?
C42 C41 C40 120.4(6) . . ?
C21 C22 C17 121.5(5) . . ?
C32 C31 C30 119.5(5) . . ?
C31 C32 C33 120.0(6) . . ?
C6 C7 C8 122.0(6) . . ?
O1 C46 C45 108.4(4) . . ?
C10 C11 C6 120.1(6) . . ?
C22 C21 C20 120.5(5) . . ?
C9 C10 C11 120.2(6) . . ?
C19 C20 C21 119.3(5) . . ?
O2 C51 C52 112.0(5) . . ?
C9 C8 C7 119.5(6) . . ?
O2 C50 C49 108.9(5) . . ?
C31 C30 C29 120.8(6) . . ?
C10 C9 C8 120.3(6) . . ?
O2 Li2 N3 130.9(4) . . ?
O2 Li2 N4 134.2(4) . . ?
N3 Li2 N4 93.4(3) . . ?
O2 Li2 Fe1 167.3(4) . . ?
N3 Li2 Fe1 46.84(19) . . ?
N4 Li2 Fe1 46.74(18) . . ?

_refine_diff_density_max         1.193
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.073


####################################################################### 
# 
# 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_complex_2
_database_code_depnum_ccdc_archive 'CCDC 2254713'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UCSB
United States of America
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H56 Fe N4'
_chemical_formula_weight         696.77

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'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 '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                   23.042(6)
_cell_length_b                   9.565(3)
_cell_length_c                   21.412(8)
_cell_angle_alpha                90
_cell_angle_beta                 121.565(5)
_cell_angle_gamma                90
_cell_volume                     4021(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2166
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.20

_exptl_crystal_description       blocks
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .3
_exptl_absorpt_coefficient_mu    0.409
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_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_KAPPA_APEX_II
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13078
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.075
_diffrn_reflns_theta_max         26.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4131
_reflns_number_gt                3054
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         4131
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0565
_refine_ls_goodness_of_fit_ref   1.381
_refine_ls_restrained_S_all      1.381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.12163(4) 0.750000 0.01387(11) Uani 1 2 d S T P . .
N1 N 0.44982(7) 0.11035(15) 0.65397(9) 0.0143(4) Uani 1 1 d . . . . .
N2 N 0.57440(7) 0.15453(15) 0.74622(8) 0.0152(4) Uani 1 1 d . . . . .
C17 C 0.60120(9) 0.39602(19) 0.74018(10) 0.0143(4) Uani 1 1 d . . . . .
C12 C 0.61414(9) 0.24051(19) 0.74334(10) 0.0138(5) Uani 1 1 d . . . . .
C1 C 0.41336(9) 0.1075(2) 0.58545(11) 0.0140(4) Uani 1 1 d . . . . .
C6 C 0.39438(9) 0.2433(2) 0.54422(11) 0.0157(5) Uani 1 1 d . . . . .
C18 C 0.64991(10) 0.4916(2) 0.78724(11) 0.0200(5) Uani 1 1 d . . . . .
H18 H 0.693934 0.459881 0.823786 0.024 Uiso 1 1 calc R U . . .
C2 C 0.38762(9) -0.03363(19) 0.54384(11) 0.0162(5) Uani 1 1 d . . . . .
C19 C 0.63476(10) 0.6330(2) 0.78128(11) 0.0233(5) Uani 1 1 d . . . . .
H19 H 0.668460 0.697216 0.814062 0.028 Uiso 1 1 calc R U . . .
C13 C 0.67392(9) 0.18429(19) 0.73689(11) 0.0163(5) Uani 1 1 d . . . . .
C20 C 0.57170(10) 0.6813(2) 0.72862(12) 0.0241(5) Uani 1 1 d . . . . .
H20 H 0.561770 0.778486 0.724584 0.029 Uiso 1 1 calc R U . . .
C22 C 0.53727(10) 0.4452(2) 0.68744(12) 0.0237(5) Uani 1 1 d . . . . .
H22 H 0.503122 0.381246 0.655134 0.028 Uiso 1 1 calc R U . . .
C15 C 0.67829(10) 0.2680(2) 0.67866(11) 0.0248(5) Uani 1 1 d . . . . .
H15A H 0.715141 0.230667 0.673440 0.037 Uiso 1 1 calc R U . . .
H15B H 0.687493 0.366317 0.693521 0.037 Uiso 1 1 calc R U . . .
H15C H 0.635028 0.260587 0.631701 0.037 Uiso 1 1 calc R U . . .
C11 C 0.35768(9) 0.34049(19) 0.55791(11) 0.0218(5) Uani 1 1 d . . . . .
H11 H 0.342995 0.317823 0.590682 0.026 Uiso 1 1 calc R U . . .
C7 C 0.41564(10) 0.2787(2) 0.49652(11) 0.0237(5) Uani 1 1 d . . . . .
H7 H 0.440409 0.212853 0.486253 0.028 Uiso 1 1 calc R U . . .
C9 C 0.36399(10) 0.5045(2) 0.47738(12) 0.0278(6) Uani 1 1 d . . . . .
H9 H 0.353498 0.593683 0.454440 0.033 Uiso 1 1 calc R U . . .
C5 C 0.32447(9) -0.0121(2) 0.46778(11) 0.0257(5) Uani 1 1 d . . . . .
H5A H 0.304993 -0.103163 0.445812 0.039 Uiso 1 1 calc R U . . .
H5B H 0.337169 0.037982 0.436732 0.039 Uiso 1 1 calc R U . . .
H5C H 0.290730 0.042714 0.471959 0.039 Uiso 1 1 calc R U . . .
C4 C 0.44505(9) -0.1008(2) 0.53775(12) 0.0275(5) Uani 1 1 d . . . . .
H4A H 0.486164 -0.108207 0.586656 0.041 Uiso 1 1 calc R U . . .
H4B H 0.454642 -0.042783 0.506478 0.041 Uiso 1 1 calc R U . . .
H4C H 0.430968 -0.194294 0.516248 0.041 Uiso 1 1 calc R U . . .
C10 C 0.34224(10) 0.4703(2) 0.52423(12) 0.0273(6) Uani 1 1 d . . . . .
H10 H 0.316606 0.535646 0.533510 0.033 Uiso 1 1 calc R U . . .
C8 C 0.40110(10) 0.4093(2) 0.46368(12) 0.0306(6) Uani 1 1 d . . . . .
H8 H 0.416614 0.433330 0.431791 0.037 Uiso 1 1 calc R U . . .
C21 C 0.52278(11) 0.5872(2) 0.68149(12) 0.0299(6) Uani 1 1 d . . . . .
H21 H 0.478982 0.619760 0.644824 0.036 Uiso 1 1 calc R U . . .
C14 C 0.74141(9) 0.1933(2) 0.81112(11) 0.0274(6) Uani 1 1 d . . . . .
H14A H 0.777928 0.151127 0.806844 0.041 Uiso 1 1 calc R U . . .
H14B H 0.736988 0.143071 0.848309 0.041 Uiso 1 1 calc R U . . .
H14C H 0.752313 0.291596 0.825534 0.041 Uiso 1 1 calc R U . . .
C16 C 0.66052(10) 0.03027(19) 0.71353(12) 0.0280(6) Uani 1 1 d . . . . .
H16A H 0.617018 0.022039 0.666889 0.042 Uiso 1 1 calc R U . . .
H16B H 0.658690 -0.024498 0.751141 0.042 Uiso 1 1 calc R U . . .
H16C H 0.697303 -0.005091 0.707644 0.042 Uiso 1 1 calc R U . . .
C3 C 0.36968(10) -0.1288(2) 0.58867(11) 0.0290(5) Uani 1 1 d . . . . .
H3A H 0.333091 -0.086058 0.592638 0.043 Uiso 1 1 calc R U . . .
H3B H 0.409943 -0.141659 0.637796 0.043 Uiso 1 1 calc R U . . .
H3C H 0.354515 -0.219816 0.564334 0.043 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.7570(17) 2_656 ?
Fe1 N1 1.7571(17) . ?
Fe1 N2 1.7858(15) 2_656 ?
Fe1 N2 1.7859(15) . ?
N1 C1 1.253(2) . ?
N2 C12 1.256(2) . ?
C17 C22 1.388(2) . ?
C17 C18 1.388(2) . ?
C17 C12 1.512(2) . ?
C12 C13 1.551(2) . ?
C1 C6 1.501(3) . ?
C1 C2 1.554(3) . ?
C6 C7 1.386(3) . ?
C6 C11 1.387(2) . ?
C18 C19 1.386(2) . ?
C18 H18 0.9500 . ?
C2 C5 1.527(3) . ?
C2 C3 1.529(3) . ?
C2 C4 1.537(2) . ?
C19 C20 1.372(3) . ?
C19 H19 0.9500 . ?
C13 C15 1.528(3) . ?
C13 C16 1.534(2) . ?
C13 C14 1.538(3) . ?
C20 C21 1.382(3) . ?
C20 H20 0.9500 . ?
C22 C21 1.388(2) . ?
C22 H22 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 C10 1.385(3) . ?
C11 H11 0.9500 . ?
C7 C8 1.386(3) . ?
C7 H7 0.9500 . ?
C9 C10 1.375(3) . ?
C9 C8 1.382(3) . ?
C9 H9 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C10 H10 0.9500 . ?
C8 H8 0.9500 . ?
C21 H21 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 172.96(10) 2_656 . ?
N1 Fe1 N2 90.99(7) 2_656 2_656 ?
N1 Fe1 N2 90.26(7) . 2_656 ?
N1 Fe1 N2 90.26(7) 2_656 . ?
N1 Fe1 N2 90.98(7) . . ?
N2 Fe1 N2 159.70(10) 2_656 . ?
C1 N1 Fe1 177.62(16) . . ?
C12 N2 Fe1 149.24(14) . . ?
C22 C17 C18 118.54(18) . . ?
C22 C17 C12 118.09(17) . . ?
C18 C17 C12 123.37(17) . . ?
N2 C12 C17 120.97(16) . . ?
N2 C12 C13 118.81(17) . . ?
C17 C12 C13 120.05(16) . . ?
N1 C1 C6 118.72(18) . . ?
N1 C1 C2 120.74(18) . . ?
C6 C1 C2 120.54(17) . . ?
C7 C6 C11 118.78(18) . . ?
C7 C6 C1 122.57(17) . . ?
C11 C6 C1 118.53(18) . . ?
C19 C18 C17 120.46(18) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C5 C2 C3 109.29(16) . . ?
C5 C2 C4 110.37(17) . . ?
C3 C2 C4 109.39(16) . . ?
C5 C2 C1 111.04(16) . . ?
C3 C2 C1 107.75(17) . . ?
C4 C2 C1 108.95(15) . . ?
C20 C19 C18 120.81(19) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C15 C13 C16 108.96(17) . . ?
C15 C13 C14 110.55(16) . . ?
C16 C13 C14 108.24(15) . . ?
C15 C13 C12 109.38(16) . . ?
C16 C13 C12 108.99(15) . . ?
C14 C13 C12 110.68(16) . . ?
C19 C20 C21 119.26(19) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C17 C22 C21 120.56(19) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C11 C6 120.6(2) . . ?
C10 C11 H11 119.7 . . ?
C6 C11 H11 119.7 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_complex_2_287K
_database_code_depnum_ccdc_archive 'CCDC 2363649'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UCSB
United States of America
;
_audit_update_record             
;
2024-06-18 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H56 Fe N4'
_chemical_formula_weight         696.77

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'
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'
H H 0.0000 0.0000 '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                   23.477(12)
_cell_length_b                   9.781(5)
_cell_length_c                   21.869(16)
_cell_angle_alpha                90
_cell_angle_beta                 122.075(8)
_cell_angle_gamma                90
_cell_volume                     4255(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    287(2)
_cell_measurement_reflns_used    3951
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      23.81

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    0.386
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5162
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      287(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker KAPPA APEX2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13888
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.047
_diffrn_reflns_theta_max         26.843
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             4352
_reflns_number_gt                3285
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0923P)²+1.1504P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         4352
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1607
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.87031(4) 0.250000 0.03409(18) Uani 1 2 d S T P . .
N2 N 0.42621(11) 0.83913(19) 0.25259(10) 0.0406(5) Uani 1 1 d . . . . .
N1 N 0.54935(11) 0.88148(18) 0.34488(10) 0.0405(5) Uani 1 1 d . . . . .
C12 C 0.38594(13) 0.7580(2) 0.25526(12) 0.0397(5) Uani 1 1 d . . . . .
C17 C 0.39653(14) 0.6055(2) 0.25739(13) 0.0440(6) Uani 1 1 d . . . . .
C1 C 0.58419(13) 0.8863(2) 0.41261(12) 0.0407(6) Uani 1 1 d . . . . .
C6 C 0.60142(14) 0.7535(3) 0.45365(13) 0.0487(6) Uani 1 1 d . . . . .
C2 C 0.61007(15) 1.0253(3) 0.45249(14) 0.0541(7) Uani 1 1 d . . . . .
C22 C 0.34768(16) 0.5142(3) 0.20870(18) 0.0680(8) Uani 1 1 d . . . . .
H22 H 0.305720 0.546435 0.172799 0.082 Uiso 1 1 calc R U . . .
C13 C 0.32787(15) 0.8169(3) 0.26143(16) 0.0541(7) Uani 1 1 d . . . . .
C11 C 0.63741(19) 0.6558(3) 0.44316(19) 0.0723(9) Uani 1 1 d . . . . .
H11 H 0.652783 0.674959 0.412681 0.087 Uiso 1 1 calc R U . . .
C20 C 0.4219(2) 0.3241(3) 0.2656(2) 0.0798(11) Uani 1 1 d . . . . .
H20 H 0.430249 0.230583 0.268787 0.096 Uiso 1 1 calc R U . . .
C21 C 0.3617(2) 0.3753(3) 0.2138(2) 0.0839(11) Uani 1 1 d . . . . .
H21 H 0.328747 0.315786 0.180783 0.101 Uiso 1 1 calc R U . . .
C18 C 0.45765(17) 0.5523(3) 0.30878(18) 0.0751(10) Uani 1 1 d . . . . .
H18 H 0.491354 0.610981 0.341432 0.090 Uiso 1 1 calc R U . . .
C3 C 0.6726(2) 1.0081(4) 0.52658(19) 0.0975(13) Uani 1 1 d . . . . .
H3A H 0.687858 1.096108 0.548937 0.146 Uiso 1 1 calc R U . . .
H3B H 0.707192 0.965604 0.522241 0.146 Uiso 1 1 calc R U . . .
H3C H 0.662637 0.951764 0.555645 0.146 Uiso 1 1 calc R U . . .
C15 C 0.3244(2) 0.7386(4) 0.3203(2) 0.0856(11) Uani 1 1 d . . . . .
H15A H 0.367651 0.740466 0.364402 0.128 Uiso 1 1 calc R U . . .
H15B H 0.311552 0.645552 0.305355 0.128 Uiso 1 1 calc R U . . .
H15C H 0.291771 0.780949 0.327959 0.128 Uiso 1 1 calc R U . . .
C7 C 0.5790(2) 0.7220(4) 0.49919(19) 0.0823(11) Uani 1 1 d . . . . .
H7 H 0.554495 0.785644 0.507576 0.099 Uiso 1 1 calc R U . . .
C19 C 0.4704(2) 0.4129(4) 0.3132(2) 0.0980(14) Uani 1 1 d . . . . .
H19 H 0.512197 0.379496 0.348791 0.118 Uiso 1 1 calc R U . . .
C14 C 0.26006(18) 0.8026(5) 0.1904(2) 0.0969(13) Uani 1 1 d . . . . .
H14A H 0.226032 0.848729 0.194302 0.145 Uiso 1 1 calc R U . . .
H14B H 0.248734 0.707505 0.180360 0.145 Uiso 1 1 calc R U . . .
H14C H 0.262871 0.842523 0.151994 0.145 Uiso 1 1 calc R U . . .
C9 C 0.6291(3) 0.4997(4) 0.5207(2) 0.1040(15) Uani 1 1 d . . . . .
H9 H 0.638265 0.414462 0.542863 0.125 Uiso 1 1 calc R U . . .
C8 C 0.5936(3) 0.5932(5) 0.5326(2) 0.1070(16) Uani 1 1 d . . . . .
H8 H 0.578593 0.571997 0.563205 0.128 Uiso 1 1 calc R U . . .
C10 C 0.6513(2) 0.5305(4) 0.4765(3) 0.1015(14) Uani 1 1 d . . . . .
H10 H 0.676083 0.466500 0.468706 0.122 Uiso 1 1 calc R U . . .
C4 C 0.5548(2) 1.0920(4) 0.4599(3) 0.1078(15) Uani 1 1 d . . . . .
H4A H 0.545867 1.035889 0.489919 0.162 Uiso 1 1 calc R U . . .
H4C H 0.514614 1.101061 0.413103 0.162 Uiso 1 1 calc R U . . .
H4B H 0.569494 1.180744 0.481490 0.162 Uiso 1 1 calc R U . . .
C16 C 0.3417(2) 0.9669(4) 0.2834(3) 0.0975(14) Uani 1 1 d . . . . .
H16A H 0.308199 1.000682 0.292024 0.146 Uiso 1 1 calc R U . . .
H16B H 0.340340 1.018868 0.245401 0.146 Uiso 1 1 calc R U . . .
H16C H 0.385349 0.975612 0.326631 0.146 Uiso 1 1 calc R U . . .
C5 C 0.6231(3) 1.1215(4) 0.4064(2) 0.1065(16) Uani 1 1 d . . . . .
H5A H 0.637388 1.208884 0.429749 0.160 Uiso 1 1 calc R U . . .
H5B H 0.582514 1.132545 0.359978 0.160 Uiso 1 1 calc R U . . .
H5C H 0.657542 1.083827 0.400321 0.160 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.763(2) 2_655 ?
Fe1 N1 1.763(2) . ?
Fe1 N2 1.789(2) . ?
Fe1 N2 1.789(2) 2_655 ?
N2 C12 1.259(3) . ?
N1 C1 1.256(3) . ?
C12 C17 1.509(3) . ?
C12 C13 1.551(4) . ?
C17 C18 1.371(4) . ?
C17 C22 1.396(4) . ?
C1 C6 1.507(3) . ?
C1 C2 1.554(3) . ?
C6 C11 1.373(4) . ?
C6 C7 1.386(4) . ?
C2 C3 1.511(5) . ?
C2 C5 1.525(4) . ?
C2 C4 1.536(5) . ?
C22 C21 1.388(5) . ?
C22 H22 0.9300 . ?
C13 C16 1.525(5) . ?
C13 C14 1.530(5) . ?
C13 C15 1.537(4) . ?
C11 C10 1.375(5) . ?
C11 H11 0.9300 . ?
C20 C21 1.354(5) . ?
C20 C19 1.369(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C18 C19 1.389(4) . ?
C18 H18 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C7 C8 1.404(6) . ?
C7 H7 0.9300 . ?
C19 H19 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C9 C10 1.353(6) . ?
C9 C8 1.353(6) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4C 0.9600 . ?
C4 H4B 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 172.90(12) 2_655 . ?
N1 Fe1 N2 90.33(9) 2_655 . ?
N1 Fe1 N2 90.88(10) . . ?
N1 Fe1 N2 90.88(10) 2_655 2_655 ?
N1 Fe1 N2 90.33(9) . 2_655 ?
N2 Fe1 N2 160.37(12) . 2_655 ?
C12 N2 Fe1 150.71(19) . . ?
C1 N1 Fe1 178.54(18) . . ?
N2 C12 C17 120.6(2) . . ?
N2 C12 C13 119.1(2) . . ?
C17 C12 C13 120.2(2) . . ?
C18 C17 C22 117.4(3) . . ?
C18 C17 C12 118.9(2) . . ?
C22 C17 C12 123.6(3) . . ?
N1 C1 C6 118.1(2) . . ?
N1 C1 C2 120.7(2) . . ?
C6 C1 C2 121.2(2) . . ?
C11 C6 C7 117.8(3) . . ?
C11 C6 C1 119.6(2) . . ?
C7 C6 C1 122.4(3) . . ?
C3 C2 C5 110.8(3) . . ?
C3 C2 C4 109.2(3) . . ?
C5 C2 C4 106.6(3) . . ?
C3 C2 C1 111.9(2) . . ?
C5 C2 C1 109.0(2) . . ?
C4 C2 C1 109.3(3) . . ?
C21 C22 C17 120.1(3) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C16 C13 C14 109.9(3) . . ?
C16 C13 C15 108.2(3) . . ?
C14 C13 C15 108.4(3) . . ?
C16 C13 C12 109.6(2) . . ?
C14 C13 C12 111.5(2) . . ?
C15 C13 C12 109.2(2) . . ?
C6 C11 C10 121.7(3) . . ?
C6 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 121.8(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C7 C8 119.6(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4C C4 H4B 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.070


