# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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 2452703'
loop_
_audit_author_name
_audit_author_address
'Pradip Kumar Chakraborty' 'Indian Institute of Technology Kharagpur'
_audit_update_record             
;
2025-05-20 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C22 H18 Fe N10), C6 Cr O12, Cl O4, 5(H2 O)'
_chemical_formula_sum            'C50 H46 Cl Cr Fe2 N20 O21'
_chemical_formula_weight         1462.22

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   22.4221(5)
_cell_length_b                   16.1769(4)
_cell_length_c                   16.3909(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5945.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9020
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      26.6

_exptl_crystal_description       rod
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             2988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.802
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0786 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.9006.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            145743
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.552
_diffrn_reflns_theta_max         27.623
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13796
_reflns_number_gt                12824
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_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 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_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)+(0.0350P)²+3.7531P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5811 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13796
_refine_ls_number_parameters     900
_refine_ls_number_restraints     173
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.028
_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
C1 C 0.73635(16) 0.1704(2) 0.6456(2) 0.0183(7) Uani 1 1 d . . . . .
H1 H 0.745122 0.190496 0.697389 0.022 Uiso 1 1 calc R U . . .
C2 C 0.68031(16) 0.1597(2) 0.6133(2) 0.0195(7) Uani 1 1 d . . . . .
H2 H 0.643973 0.171349 0.638133 0.023 Uiso 1 1 calc R U . . .
C3 C 0.68954(15) 0.1278(2) 0.5354(2) 0.0156(6) Uani 1 1 d . . . . .
C4 C 0.65269(15) 0.1023(2) 0.4665(2) 0.0166(6) Uani 1 1 d . . . . .
C5 C 0.59085(16) 0.1075(2) 0.4585(2) 0.0238(8) Uani 1 1 d . . . . .
H5 H 0.567219 0.127480 0.500759 0.029 Uiso 1 1 calc R U . . .
C6 C 0.56576(17) 0.0819(2) 0.3853(3) 0.0273(8) Uani 1 1 d . . . . .
H6 H 0.524817 0.086945 0.377690 0.033 Uiso 1 1 calc R U . . .
C7 C 0.60039(16) 0.0492(2) 0.3236(2) 0.0246(8) Uani 1 1 d . . . . .
H7 H 0.583153 0.030350 0.275413 0.030 Uiso 1 1 calc R U . . .
C8 C 0.66188(15) 0.0452(2) 0.3354(2) 0.0175(7) Uani 1 1 d . . . . .
C9 C 0.70734(15) 0.0157(2) 0.2792(2) 0.0173(7) Uani 1 1 d . . . . .
C10 C 0.70813(17) -0.0233(2) 0.2028(2) 0.0215(7) Uani 1 1 d . . . . .
H10 H 0.675610 -0.040254 0.171838 0.026 Uiso 1 1 calc R U . . .
C11 C 0.76759(16) -0.0308(2) 0.1838(2) 0.0214(7) Uani 1 1 d . . . . .
H11 H 0.783079 -0.054213 0.136519 0.026 Uiso 1 1 calc R U . . .
C12 C 0.78797(17) -0.1549(2) 0.5232(2) 0.0202(7) Uani 1 1 d . . . . .
H12 H 0.775042 -0.204606 0.545503 0.024 Uiso 1 1 calc R U . . .
C13 C 0.84612(16) -0.1278(2) 0.5209(2) 0.0189(7) Uani 1 1 d . . . . .
H13 H 0.879910 -0.154464 0.540632 0.023 Uiso 1 1 calc R U . . .
C14 C 0.84274(15) -0.0508(2) 0.48175(19) 0.0150(6) Uani 1 1 d . . . . .
C15 C 0.88515(15) 0.0132(2) 0.45832(19) 0.0158(6) Uani 1 1 d . . . . .
C16 C 0.94654(15) 0.0137(2) 0.4666(2) 0.0224(7) Uani 1 1 d . . . . .
H16 H 0.966223 -0.030898 0.490184 0.027 Uiso 1 1 calc R U . . .
C17 C 0.97810(16) 0.0817(3) 0.4394(2) 0.0254(8) Uani 1 1 d . . . . .
H17 H 1.019439 0.082482 0.443966 0.031 Uiso 1 1 calc R U . . .
C18 C 0.94879(15) 0.1488(2) 0.4053(2) 0.0226(7) Uani 1 1 d . . . . .
H18 H 0.969835 0.194874 0.387398 0.027 Uiso 1 1 calc R U . . .
C19 C 0.88727(15) 0.1451(2) 0.39852(19) 0.0166(7) Uani 1 1 d . . . . .
C20 C 0.84631(15) 0.2080(2) 0.36673(19) 0.0165(7) Uani 1 1 d . . . . .
C21 C 0.85191(18) 0.2861(2) 0.3317(2) 0.0239(8) Uani 1 1 d . . . . .
H21 H 0.886814 0.314597 0.319393 0.029 Uiso 1 1 calc R U . . .
C22 C 0.79411(19) 0.3116(2) 0.3194(2) 0.0245(8) Uani 1 1 d . . . . .
H22 H 0.782499 0.362232 0.297759 0.029 Uiso 1 1 calc R U . . .
C23 C 0.73906(17) -0.6612(2) 0.5221(2) 0.0198(7) Uani 1 1 d . . . . .
H23 H 0.721400 -0.710405 0.538654 0.024 Uiso 1 1 calc R U . . .
C24 C 0.79825(17) -0.6420(2) 0.5278(2) 0.0192(7) Uani 1 1 d . . . . .
H24 H 0.828688 -0.674638 0.548911 0.023 Uiso 1 1 calc R U . . .
C25 C 0.80310(15) -0.5626(2) 0.49504(19) 0.0154(6) Uani 1 1 d . . . . .
C26 C 0.85140(15) -0.5037(2) 0.48281(19) 0.0146(6) Uani 1 1 d . . . . .
C27 C 0.91128(16) -0.5120(2) 0.5033(2) 0.0205(7) Uani 1 1 d . . . . .
H27 H 0.925282 -0.559957 0.528006 0.025 Uiso 1 1 calc R U . . .
C28 C 0.94958(16) -0.4471(2) 0.4860(2) 0.0218(7) Uani 1 1 d . . . . .
H28 H 0.989630 -0.451267 0.500233 0.026 Uiso 1 1 calc R U . . .
C29 C 0.92905(15) -0.3760(2) 0.4479(2) 0.0200(7) Uani 1 1 d . . . . .
H29 H 0.954845 -0.332694 0.435607 0.024 Uiso 1 1 calc R U . . .
C30 C 0.86865(14) -0.37138(19) 0.4285(2) 0.0150(6) Uani 1 1 d . . . . .
C31 C 0.83670(15) -0.3051(2) 0.38681(19) 0.0150(6) Uani 1 1 d . . . . .
C32 C 0.85196(16) -0.2309(2) 0.3485(2) 0.0186(7) Uani 1 1 d . . . . .
H32 H 0.889823 -0.208312 0.342341 0.022 Uiso 1 1 calc R U . . .
C33 C 0.79872(16) -0.1987(2) 0.3221(2) 0.0189(7) Uani 1 1 d . . . . .
H33 H 0.793803 -0.149064 0.294376 0.023 Uiso 1 1 calc R U . . .
C34 C 0.68969(16) -0.3192(2) 0.6427(2) 0.0194(7) Uani 1 1 d . . . . .
H34 H 0.693091 -0.296211 0.694437 0.023 Uiso 1 1 calc R U . . .
C35 C 0.63754(16) -0.3320(2) 0.6006(2) 0.0205(7) Uani 1 1 d . . . . .
H35 H 0.598950 -0.320188 0.617830 0.025 Uiso 1 1 calc R U . . .
C36 C 0.65513(15) -0.3668(2) 0.5264(2) 0.0157(6) Uani 1 1 d . . . . .
C37 C 0.62431(15) -0.3947(2) 0.4535(2) 0.0164(6) Uani 1 1 d . . . . .
C38 C 0.56351(15) -0.3953(2) 0.4375(2) 0.0221(7) Uani 1 1 d . . . . .
H38 H 0.536515 -0.375506 0.475860 0.026 Uiso 1 1 calc R U . . .
C39 C 0.54377(17) -0.4259(2) 0.3634(2) 0.0243(8) Uani 1 1 d . . . . .
H39 H 0.503165 -0.426868 0.351836 0.029 Uiso 1 1 calc R U . . .
C40 C 0.58444(16) -0.4551(2) 0.3060(2) 0.0219(7) Uani 1 1 d . . . . .
H40 H 0.571532 -0.475312 0.255929 0.026 Uiso 1 1 calc R U . . .
C41 C 0.64452(15) -0.4533(2) 0.3253(2) 0.0173(7) Uani 1 1 d . . . . .
C42 C 0.69532(15) -0.4800(2) 0.2764(2) 0.0155(6) Uani 1 1 d . . . . .
C43 C 0.70317(16) -0.5130(2) 0.1980(2) 0.0197(7) Uani 1 1 d . . . . .
H43 H 0.673712 -0.528215 0.160996 0.024 Uiso 1 1 calc R U . . .
C44 C 0.76362(16) -0.5179(2) 0.1879(2) 0.0192(7) Uani 1 1 d . . . . .
H44 H 0.783194 -0.536930 0.141533 0.023 Uiso 1 1 calc R U . . .
C45 C 0.48869(15) 0.0574(2) 0.6627(2) 0.0195(7) Uani 1 1 d . . . . .
C46 C 0.54853(15) 0.0797(2) 0.7044(2) 0.0196(7) Uani 1 1 d . . . . .
C47 C 0.56341(15) 0.3094(2) 0.5565(2) 0.0194(7) Uani 1 1 d . . . . .
C48 C 0.56770(16) 0.3612(2) 0.6364(2) 0.0201(7) Uani 1 1 d . . . . .
C49 C 0.39984(16) 0.2406(2) 0.7806(2) 0.0187(7) Uani 1 1 d . . . . .
C50 C 0.37666(15) 0.2792(2) 0.6993(2) 0.0188(7) Uani 1 1 d . . . . .
N1 N 0.77647(13) 0.14663(17) 0.58863(16) 0.0150(5) Uani 1 1 d . . . . .
H1A H 0.814539 0.148237 0.594874 0.018 Uiso 1 1 calc R U . . .
N2 N 0.74871(12) 0.12020(16) 0.52115(16) 0.0128(5) Uani 1 1 d . . . . .
N3 N 0.76371(12) 0.03059(17) 0.30472(16) 0.0135(5) Uani 1 1 d . . . . .
N4 N 0.79974(13) 0.00190(17) 0.24608(16) 0.0159(6) Uani 1 1 d . . . . .
H4 H 0.838052 0.003916 0.247660 0.019 Uiso 1 1 calc R U . . .
N5 N 0.68681(12) 0.07308(16) 0.40520(17) 0.0136(5) Uani 1 1 d . . . . .
N6 N 0.85661(11) 0.07834(16) 0.42469(17) 0.0135(5) Uani 1 1 d . . . . .
N7 N 0.75274(13) -0.09743(16) 0.48784(17) 0.0151(5) Uani 1 1 d . . . . .
H7A H 0.714680 -0.101272 0.482561 0.018 Uiso 1 1 calc R U . . .
N8 N 0.78603(12) -0.03324(17) 0.46207(16) 0.0134(5) Uani 1 1 d . . . . .
N9 N 0.78827(13) 0.18677(17) 0.37310(16) 0.0146(5) Uani 1 1 d . . . . .
N10 N 0.75726(14) 0.25109(17) 0.34375(17) 0.0181(6) Uani 1 1 d . . . . .
H10A H 0.718989 0.253279 0.340933 0.022 Uiso 1 1 calc R U . . .
N11 N 0.71081(13) -0.59612(17) 0.48840(17) 0.0160(6) Uani 1 1 d . . . . .
H11A H 0.673104 -0.594086 0.479008 0.019 Uiso 1 1 calc R U . . .
N12 N 0.74925(12) -0.53487(16) 0.47134(16) 0.0134(5) Uani 1 1 d . . . . .
N13 N 0.77728(12) -0.31705(16) 0.38303(16) 0.0135(5) Uani 1 1 d . . . . .
N14 N 0.75488(13) -0.25121(16) 0.34327(16) 0.0149(5) Uani 1 1 d . . . . .
H14 H 0.717680 -0.243752 0.332825 0.018 Uiso 1 1 calc R U . . .
N15 N 0.83103(12) -0.43318(17) 0.44759(16) 0.0132(5) Uani 1 1 d . . . . .
N16 N 0.66366(13) -0.42272(17) 0.39767(16) 0.0143(6) Uani 1 1 d . . . . .
N17 N 0.73513(12) -0.34593(17) 0.59562(16) 0.0149(5) Uani 1 1 d . . . . .
H17A H 0.772080 -0.344128 0.609580 0.018 Uiso 1 1 calc R U . . .
N18 N 0.71518(12) -0.37571(16) 0.52406(16) 0.0131(5) Uani 1 1 d . . . . .
N19 N 0.74857(12) -0.46707(16) 0.31170(16) 0.0138(5) Uani 1 1 d . . . . .
N20 N 0.79001(13) -0.49046(17) 0.25688(16) 0.0151(6) Uani 1 1 d . U . . .
O1 O 0.47526(12) -0.01568(17) 0.65427(16) 0.0271(6) Uani 1 1 d . . . . .
O2 O 0.58166(12) 0.02340(17) 0.72745(17) 0.0279(6) Uani 1 1 d . . . . .
O3 O 0.45830(11) 0.12017(16) 0.64016(16) 0.0228(5) Uani 1 1 d . . . . .
O4 O 0.55856(10) 0.15726(15) 0.70931(15) 0.0193(5) Uani 1 1 d . . . . .
O5 O 0.59222(12) 0.32979(17) 0.49631(16) 0.0264(6) Uani 1 1 d . . . . .
O6 O 0.59935(13) 0.42208(17) 0.63915(17) 0.0304(6) Uani 1 1 d . . . . .
O7 O 0.52824(11) 0.24765(16) 0.56196(15) 0.0206(5) Uani 1 1 d . . . . .
O8 O 0.53575(11) 0.33169(15) 0.69539(15) 0.0219(5) Uani 1 1 d . . . . .
O9 O 0.36581(11) 0.23174(16) 0.83901(15) 0.0219(5) Uani 1 1 d . . . . .
O10 O 0.32497(11) 0.30135(16) 0.69454(15) 0.0230(5) Uani 1 1 d . . . . .
O11 O 0.45468(11) 0.22012(16) 0.77956(14) 0.0207(5) Uani 1 1 d . . . . .
O12 O 0.41649(11) 0.28333(16) 0.64313(15) 0.0212(5) Uani 1 1 d . . . . .
Cl1 Cl 0.47515(4) -0.33698(6) 0.68606(6) 0.02645(19) Uani 1 1 d D U . . .
O13 O 0.49015(16) -0.2683(2) 0.6349(3) 0.0713(14) Uani 1 1 d D U . . .
O14 O 0.50510(17) -0.3320(3) 0.7624(2) 0.0620(12) Uani 1 1 d D U . . .
O15 O 0.49432(14) -0.4109(2) 0.6461(2) 0.0439(8) Uani 1 1 d D U . . .
O16 O 0.41159(13) -0.3388(2) 0.6971(2) 0.0417(8) Uani 1 1 d D U . . .
Cr1 Cr 0.49241(2) 0.22895(3) 0.67088(3) 0.01692(11) Uani 1 1 d . . . . .
Fe1 Fe 0.77168(2) 0.07593(3) 0.41490(3) 0.00990(9) Uani 1 1 d . . . . .
Fe2 Fe 0.74759(2) -0.42396(2) 0.42274(3) 0.01094(9) Uani 1 1 d . . . . .
O17 O 0.63413(12) -0.11898(17) 0.47271(19) 0.0284(6) Uani 1 1 d D U . . .
O18 O 0.39496(12) -0.14298(18) 0.61668(18) 0.0285(6) Uani 1 1 d D U . . .
O19 O 0.58899(12) 0.51436(19) 0.77794(16) 0.0260(6) Uani 1 1 d D U . . .
O20 O 0.36238(13) -0.2736(2) 0.84758(18) 0.0339(7) Uani 1 1 d D U . . .
O21 O 0.58420(16) -0.1334(2) 0.6295(2) 0.0443(8) Uani 1 1 d D U . . .
H17C H 0.617(2) -0.132(3) 0.518(2) 0.036(10) Uiso 1 1 d D U . . .
H17D H 0.627(2) -0.154(3) 0.437(2) 0.044(10) Uiso 1 1 d D U . . .
H18A H 0.413(2) -0.187(2) 0.620(3) 0.041(10) Uiso 1 1 d D U . . .
H18B H 0.4215(19) -0.105(2) 0.622(3) 0.042(10) Uiso 1 1 d D U . . .
H19A H 0.5849(16) 0.481(2) 0.739(2) 0.031(10) Uiso 1 1 d D U . . .
H19B H 0.567(2) 0.555(2) 0.775(3) 0.036(10) Uiso 1 1 d D U . . .
H20A H 0.383(2) -0.300(3) 0.810(2) 0.040(10) Uiso 1 1 d D U . . .
H20B H 0.384(2) -0.279(3) 0.890(2) 0.060(11) Uiso 1 1 d D U . . .
H21A H 0.555(2) -0.167(3) 0.616(4) 0.069(12) Uiso 1 1 d D U . . .
H21B H 0.566(2) -0.096(3) 0.659(3) 0.070(12) Uiso 1 1 d D U . . .
H20 H 0.8249(15) -0.489(2) 0.266(2) 0.010(8) Uiso 1 1 d . 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
C1 N1 1.353(4) . ?
C1 C2 1.375(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.393(5) . ?
C2 H2 0.9300 . ?
C3 N2 1.353(4) . ?
C3 C4 1.458(5) . ?
C4 N5 1.349(4) . ?
C4 C5 1.395(5) . ?
C5 C6 1.388(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(5) . ?
C7 H7 0.9300 . ?
C8 N5 1.351(4) . ?
C8 C9 1.455(5) . ?
C9 N3 1.353(4) . ?
C9 C10 1.401(5) . ?
C10 C11 1.375(5) . ?
C10 H10 0.9300 . ?
C11 N4 1.357(4) . ?
C11 H11 0.9300 . ?
C12 N7 1.350(4) . ?
C12 C13 1.376(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.404(5) . ?
C13 H13 0.9300 . ?
C14 N8 1.342(4) . ?
C14 C15 1.457(5) . ?
C15 N6 1.350(4) . ?
C15 C16 1.383(5) . ?
C16 C17 1.382(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(5) . ?
C18 H18 0.9300 . ?
C19 N6 1.351(4) . ?
C19 C20 1.466(5) . ?
C20 N9 1.350(4) . ?
C20 C21 1.394(5) . ?
C21 C22 1.374(6) . ?
C21 H21 0.9300 . ?
C22 N10 1.342(5) . ?
C22 H22 0.9300 . ?
C23 N11 1.347(4) . ?
C23 C24 1.366(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.396(5) . ?
C24 H24 0.9300 . ?
C25 N12 1.345(4) . ?
C25 C26 1.457(5) . ?
C26 N15 1.357(4) . ?
C26 C27 1.391(5) . ?
C27 C28 1.385(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(5) . ?
C29 H29 0.9300 . ?
C30 N15 1.345(4) . ?
C30 C31 1.459(4) . ?
C31 N13 1.348(4) . ?
C31 C32 1.397(5) . ?
C32 C33 1.372(5) . ?
C32 H32 0.9300 . ?
C33 N14 1.344(5) . ?
C33 H33 0.9300 . ?
C34 N17 1.349(4) . ?
C34 C35 1.373(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.397(5) . ?
C35 H35 0.9300 . ?
C36 N18 1.355(4) . ?
C36 C37 1.453(5) . ?
C37 N16 1.349(4) . ?
C37 C38 1.389(5) . ?
C38 C39 1.384(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.392(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.384(5) . ?
C40 H40 0.9300 . ?
C41 N16 1.355(4) . ?
C41 C42 1.458(5) . ?
C42 N19 1.343(4) . ?
C42 C43 1.403(4) . ?
C43 C44 1.368(5) . ?
C43 H43 0.9300 . ?
C44 N20 1.351(4) . ?
C44 H44 0.9300 . ?
C45 O1 1.228(4) . ?
C45 O3 1.277(4) . ?
C45 C46 1.548(5) . ?
C46 O2 1.235(4) . ?
C46 O4 1.277(4) . ?
C47 O5 1.225(4) . ?
C47 O7 1.276(4) . ?
C47 C48 1.557(5) . ?
C48 O6 1.215(5) . ?
C48 O8 1.294(4) . ?
C49 O9 1.233(4) . ?
C49 O11 1.274(4) . ?
C49 C50 1.561(5) . ?
C50 O10 1.216(4) . ?
C50 O12 1.284(4) . ?
N1 N2 1.339(4) . ?
N1 H1A 0.8600 . ?
N2 Fe1 1.952(3) . ?
N3 N4 1.339(4) . ?
N3 Fe1 1.957(3) . ?
N4 H4 0.8600 . ?
N5 Fe1 1.910(3) . ?
N6 Fe1 1.912(3) . ?
N7 N8 1.347(4) . ?
N7 H7A 0.8600 . ?
N8 Fe1 1.955(3) . ?
N9 N10 1.341(4) . ?
N9 Fe1 1.955(3) . ?
N10 H10A 0.8600 . ?
N11 N12 1.343(4) . ?
N11 H11A 0.8600 . ?
N12 Fe2 1.964(3) . ?
N13 N14 1.346(4) . ?
N13 Fe2 1.964(3) . ?
N14 H14 0.8600 . ?
N15 Fe2 1.920(3) . ?
N16 Fe2 1.926(3) . ?
N17 N18 1.345(4) . ?
N17 H17A 0.8600 . ?
N18 Fe2 1.974(3) . ?
N19 N20 1.347(4) . ?
N19 Fe2 1.949(3) . ?
N20 H20 0.80(3) . ?
O3 Cr1 1.984(3) . ?
O4 Cr1 1.985(2) . ?
O7 Cr1 1.981(2) . ?
O8 Cr1 1.967(3) . ?
O11 Cr1 1.977(2) . ?
O12 Cr1 1.970(2) . ?
Cl1 O14 1.423(3) . ?
Cl1 O15 1.430(3) . ?
Cl1 O13 1.433(4) . ?
Cl1 O16 1.437(3) . ?
O17 H17C 0.87(3) . ?
O17 H17D 0.82(3) . ?
O18 H18A 0.82(3) . ?
O18 H18B 0.86(3) . ?
O19 H19A 0.84(3) . ?
O19 H19B 0.83(3) . ?
O20 H20A 0.87(3) . ?
O20 H20B 0.85(3) . ?
O21 H21A 0.88(3) . ?
O21 H21B 0.87(4) . ?

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 C1 C2 107.8(3) . . ?
N1 C1 H1 126.1 . . ?
C2 C1 H1 126.1 . . ?
C1 C2 C3 105.3(3) . . ?
C1 C2 H2 127.3 . . ?
C3 C2 H2 127.3 . . ?
N2 C3 C2 109.7(3) . . ?
N2 C3 C4 113.4(3) . . ?
C2 C3 C4 136.9(3) . . ?
N5 C4 C5 120.9(3) . . ?
N5 C4 C3 110.8(3) . . ?
C5 C4 C3 128.3(3) . . ?
C6 C5 C4 117.8(3) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 118.2(4) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
N5 C8 C7 120.8(3) . . ?
N5 C8 C9 110.9(3) . . ?
C7 C8 C9 128.3(3) . . ?
N3 C9 C10 110.2(3) . . ?
N3 C9 C8 113.6(3) . . ?
C10 C9 C8 136.2(3) . . ?
C11 C10 C9 104.7(3) . . ?
C11 C10 H10 127.6 . . ?
C9 C10 H10 127.6 . . ?
N4 C11 C10 108.1(3) . . ?
N4 C11 H11 126.0 . . ?
C10 C11 H11 126.0 . . ?
N7 C12 C13 108.9(3) . . ?
N7 C12 H12 125.6 . . ?
C13 C12 H12 125.6 . . ?
C12 C13 C14 104.1(3) . . ?
C12 C13 H13 127.9 . . ?
C14 C13 H13 127.9 . . ?
N8 C14 C13 110.4(3) . . ?
N8 C14 C15 113.9(3) . . ?
C13 C14 C15 135.7(3) . . ?
N6 C15 C16 120.5(3) . . ?
N6 C15 C14 110.6(3) . . ?
C16 C15 C14 128.9(3) . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 118.1(3) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
N6 C19 C18 121.0(3) . . ?
N6 C19 C20 110.4(3) . . ?
C18 C19 C20 128.5(3) . . ?
N9 C20 C21 110.5(3) . . ?
N9 C20 C19 113.6(3) . . ?
C21 C20 C19 136.0(3) . . ?
C22 C21 C20 104.3(3) . . ?
C22 C21 H21 127.9 . . ?
C20 C21 H21 127.9 . . ?
N10 C22 C21 108.6(3) . . ?
N10 C22 H22 125.7 . . ?
C21 C22 H22 125.7 . . ?
N11 C23 C24 107.9(3) . . ?
N11 C23 H23 126.1 . . ?
C24 C23 H23 126.1 . . ?
C23 C24 C25 105.0(3) . . ?
C23 C24 H24 127.5 . . ?
C25 C24 H24 127.5 . . ?
N12 C25 C24 110.3(3) . . ?
N12 C25 C26 114.2(3) . . ?
C24 C25 C26 135.5(3) . . ?
N15 C26 C27 120.6(3) . . ?
N15 C26 C25 111.0(3) . . ?
C27 C26 C25 128.4(3) . . ?
C28 C27 C26 118.4(3) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C27 C28 C29 121.0(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C30 118.0(3) . . ?
C28 C29 H29 121.0 . . ?
C30 C29 H29 121.0 . . ?
N15 C30 C29 121.1(3) . . ?
N15 C30 C31 110.3(3) . . ?
C29 C30 C31 128.6(3) . . ?
N13 C31 C32 110.1(3) . . ?
N13 C31 C30 113.7(3) . . ?
C32 C31 C30 136.2(3) . . ?
C33 C32 C31 104.8(3) . . ?
C33 C32 H32 127.6 . . ?
C31 C32 H32 127.6 . . ?
N14 C33 C32 108.4(3) . . ?
N14 C33 H33 125.8 . . ?
C32 C33 H33 125.8 . . ?
N17 C34 C35 108.0(3) . . ?
N17 C34 H34 126.0 . . ?
C35 C34 H34 126.0 . . ?
C34 C35 C36 104.9(3) . . ?
C34 C35 H35 127.6 . . ?
C36 C35 H35 127.6 . . ?
N18 C36 C35 110.4(3) . . ?
N18 C36 C37 114.6(3) . . ?
C35 C36 C37 135.0(3) . . ?
N16 C37 C38 120.7(3) . . ?
N16 C37 C36 110.6(3) . . ?
C38 C37 C36 128.7(3) . . ?
C39 C38 C37 118.9(3) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 118.4(3) . . ?
C41 C40 H40 120.8 . . ?
C39 C40 H40 120.8 . . ?
N16 C41 C40 121.0(3) . . ?
N16 C41 C42 110.0(3) . . ?
C40 C41 C42 129.0(3) . . ?
N19 C42 C43 110.0(3) . . ?
N19 C42 C41 114.3(3) . . ?
C43 C42 C41 135.6(3) . . ?
C44 C43 C42 104.9(3) . . ?
C44 C43 H43 127.5 . . ?
C42 C43 H43 127.5 . . ?
N20 C44 C43 108.3(3) . . ?
N20 C44 H44 125.9 . . ?
C43 C44 H44 125.9 . . ?
O1 C45 O3 127.0(3) . . ?
O1 C45 C46 119.1(3) . . ?
O3 C45 C46 113.9(3) . . ?
O2 C46 O4 126.8(3) . . ?
O2 C46 C45 119.0(3) . . ?
O4 C46 C45 114.2(3) . . ?
O5 C47 O7 126.4(3) . . ?
O5 C47 C48 120.0(3) . . ?
O7 C47 C48 113.6(3) . . ?
O6 C48 O8 126.5(3) . . ?
O6 C48 C47 120.2(3) . . ?
O8 C48 C47 113.3(3) . . ?
O9 C49 O11 125.3(3) . . ?
O9 C49 C50 120.2(3) . . ?
O11 C49 C50 114.5(3) . . ?
O10 C50 O12 127.0(3) . . ?
O10 C50 C49 119.4(3) . . ?
O12 C50 C49 113.6(3) . . ?
N2 N1 C1 110.6(3) . . ?
N2 N1 H1A 124.7 . . ?
C1 N1 H1A 124.7 . . ?
N1 N2 C3 106.5(3) . . ?
N1 N2 Fe1 137.0(2) . . ?
C3 N2 Fe1 116.5(2) . . ?
N4 N3 C9 106.2(3) . . ?
N4 N3 Fe1 137.5(2) . . ?
C9 N3 Fe1 116.0(2) . . ?
N3 N4 C11 110.8(3) . . ?
N3 N4 H4 124.6 . . ?
C11 N4 H4 124.6 . . ?
C4 N5 C8 120.9(3) . . ?
C4 N5 Fe1 119.6(2) . . ?
C8 N5 Fe1 119.4(2) . . ?
C15 N6 C19 120.8(3) . . ?
C15 N6 Fe1 119.4(2) . . ?
C19 N6 Fe1 119.8(2) . . ?
N8 N7 C12 109.9(3) . . ?
N8 N7 H7A 125.0 . . ?
C12 N7 H7A 125.0 . . ?
C14 N8 N7 106.7(3) . . ?
C14 N8 Fe1 116.2(2) . . ?
N7 N8 Fe1 136.8(2) . . ?
N10 N9 C20 105.9(3) . . ?
N10 N9 Fe1 137.6(2) . . ?
C20 N9 Fe1 116.4(2) . . ?
N9 N10 C22 110.7(3) . . ?
N9 N10 H10A 124.7 . . ?
C22 N10 H10A 124.7 . . ?
N12 N11 C23 111.1(3) . . ?
N12 N11 H11A 124.4 . . ?
C23 N11 H11A 124.4 . . ?
N11 N12 C25 105.7(3) . . ?
N11 N12 Fe2 138.3(2) . . ?
C25 N12 Fe2 116.0(2) . . ?
N14 N13 C31 106.1(3) . . ?
N14 N13 Fe2 137.0(2) . . ?
C31 N13 Fe2 116.5(2) . . ?
C33 N14 N13 110.6(3) . . ?
C33 N14 H14 124.7 . . ?
N13 N14 H14 124.7 . . ?
C30 N15 C26 120.8(3) . . ?
C30 N15 Fe2 120.2(2) . . ?
C26 N15 Fe2 118.9(2) . . ?
C37 N16 C41 120.6(3) . . ?
C37 N16 Fe2 119.8(2) . . ?
C41 N16 Fe2 119.5(2) . . ?
N18 N17 C34 111.2(3) . . ?
N18 N17 H17A 124.4 . . ?
C34 N17 H17A 124.4 . . ?
N17 N18 C36 105.5(3) . . ?
N17 N18 Fe2 138.9(2) . . ?
C36 N18 Fe2 115.6(2) . . ?
C42 N19 N20 106.4(3) . . ?
C42 N19 Fe2 116.6(2) . . ?
N20 N19 Fe2 137.0(2) . . ?
N19 N20 C44 110.4(3) . . ?
N19 N20 H20 123(3) . . ?
C44 N20 H20 126(3) . . ?
C45 O3 Cr1 115.2(2) . . ?
C46 O4 Cr1 115.0(2) . . ?
C47 O7 Cr1 115.7(2) . . ?
C48 O8 Cr1 115.6(2) . . ?
C49 O11 Cr1 114.0(2) . . ?
C50 O12 Cr1 114.4(2) . . ?
O14 Cl1 O15 108.0(2) . . ?
O14 Cl1 O13 111.1(3) . . ?
O15 Cl1 O13 108.1(3) . . ?
O14 Cl1 O16 111.0(2) . . ?
O15 Cl1 O16 109.8(2) . . ?
O13 Cl1 O16 108.8(2) . . ?
O8 Cr1 O12 95.56(11) . . ?
O8 Cr1 O11 95.07(11) . . ?
O12 Cr1 O11 82.56(10) . . ?
O8 Cr1 O7 81.64(10) . . ?
O12 Cr1 O7 94.25(10) . . ?
O11 Cr1 O7 175.21(11) . . ?
O8 Cr1 O3 172.75(11) . . ?
O12 Cr1 O3 90.24(11) . . ?
O11 Cr1 O3 89.98(11) . . ?
O7 Cr1 O3 93.62(11) . . ?
O8 Cr1 O4 93.42(10) . . ?
O12 Cr1 O4 168.50(11) . . ?
O11 Cr1 O4 89.52(10) . . ?
O7 Cr1 O4 94.14(10) . . ?
O3 Cr1 O4 81.40(10) . . ?
N5 Fe1 N6 179.78(13) . . ?
N5 Fe1 N2 79.64(12) . . ?
N6 Fe1 N2 100.40(12) . . ?
N5 Fe1 N8 100.08(11) . . ?
N6 Fe1 N8 79.70(11) . . ?
N2 Fe1 N8 91.26(11) . . ?
N5 Fe1 N9 100.51(12) . . ?
N6 Fe1 N9 79.70(12) . . ?
N2 Fe1 N9 91.51(11) . . ?
N8 Fe1 N9 159.38(11) . . ?
N5 Fe1 N3 79.82(11) . . ?
N6 Fe1 N3 100.14(12) . . ?
N2 Fe1 N3 159.46(11) . . ?
N8 Fe1 N3 92.37(11) . . ?
N9 Fe1 N3 92.16(11) . . ?
N15 Fe2 N16 176.14(11) . . ?
N15 Fe2 N19 99.17(12) . . ?
N16 Fe2 N19 79.37(11) . . ?
N15 Fe2 N12 79.89(11) . . ?
N16 Fe2 N12 96.57(11) . . ?
N19 Fe2 N12 92.96(11) . . ?
N15 Fe2 N13 78.96(11) . . ?
N16 Fe2 N13 104.55(11) . . ?
N19 Fe2 N13 90.10(11) . . ?
N12 Fe2 N13 158.85(12) . . ?
N15 Fe2 N18 102.18(11) . . ?
N16 Fe2 N18 79.37(11) . . ?
N19 Fe2 N18 158.64(12) . . ?
N12 Fe2 N18 91.54(11) . . ?
N13 Fe2 N18 93.18(11) . . ?
H17C O17 H17D 112(4) . . ?
H18A O18 H18B 106(4) . . ?
H19A O19 H19B 113(4) . . ?
H20A O20 H20B 103(4) . . ?
H21A O21 H21B 103(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.6(4) . . . . ?
C1 C2 C3 N2 -0.4(4) . . . . ?
C1 C2 C3 C4 -179.3(4) . . . . ?
N2 C3 C4 N5 2.9(4) . . . . ?
C2 C3 C4 N5 -178.3(4) . . . . ?
N2 C3 C4 C5 -175.1(3) . . . . ?
C2 C3 C4 C5 3.7(6) . . . . ?
N5 C4 C5 C6 -0.2(5) . . . . ?
C3 C4 C5 C6 177.6(3) . . . . ?
C4 C5 C6 C7 2.6(6) . . . . ?
C5 C6 C7 C8 -2.3(6) . . . . ?
C6 C7 C8 N5 -0.4(5) . . . . ?
C6 C7 C8 C9 -178.1(3) . . . . ?
N5 C8 C9 N3 -6.6(4) . . . . ?
C7 C8 C9 N3 171.3(3) . . . . ?
N5 C8 C9 C10 175.2(4) . . . . ?
C7 C8 C9 C10 -6.9(7) . . . . ?
N3 C9 C10 C11 -0.2(4) . . . . ?
C8 C9 C10 C11 178.1(4) . . . . ?
C9 C10 C11 N4 0.2(4) . . . . ?
N7 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 N8 0.0(4) . . . . ?
C12 C13 C14 C15 179.7(4) . . . . ?
N8 C14 C15 N6 2.7(4) . . . . ?
C13 C14 C15 N6 -177.0(3) . . . . ?
N8 C14 C15 C16 -177.4(3) . . . . ?
C13 C14 C15 C16 2.9(6) . . . . ?
N6 C15 C16 C17 -0.5(5) . . . . ?
C14 C15 C16 C17 179.6(3) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C17 C18 C19 N6 0.2(5) . . . . ?
C17 C18 C19 C20 178.5(3) . . . . ?
N6 C19 C20 N9 2.1(4) . . . . ?
C18 C19 C20 N9 -176.3(3) . . . . ?
N6 C19 C20 C21 -178.8(4) . . . . ?
C18 C19 C20 C21 2.8(6) . . . . ?
N9 C20 C21 C22 1.6(4) . . . . ?
C19 C20 C21 C22 -177.6(4) . . . . ?
C20 C21 C22 N10 -1.5(4) . . . . ?
N11 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 N12 0.5(4) . . . . ?
C23 C24 C25 C26 178.7(4) . . . . ?
N12 C25 C26 N15 -1.5(4) . . . . ?
C24 C25 C26 N15 -179.6(4) . . . . ?
N12 C25 C26 C27 177.5(3) . . . . ?
C24 C25 C26 C27 -0.6(6) . . . . ?
N15 C26 C27 C28 -0.7(5) . . . . ?
C25 C26 C27 C28 -179.7(3) . . . . ?
C26 C27 C28 C29 -1.1(5) . . . . ?
C27 C28 C29 C30 0.9(5) . . . . ?
C28 C29 C30 N15 1.3(5) . . . . ?
C28 C29 C30 C31 -178.2(3) . . . . ?
N15 C30 C31 N13 5.3(4) . . . . ?
C29 C30 C31 N13 -175.2(3) . . . . ?
N15 C30 C31 C32 -174.4(4) . . . . ?
C29 C30 C31 C32 5.1(6) . . . . ?
N13 C31 C32 C33 0.4(4) . . . . ?
C30 C31 C32 C33 -179.9(4) . . . . ?
C31 C32 C33 N14 -0.3(4) . . . . ?
N17 C34 C35 C36 -0.6(4) . . . . ?
C34 C35 C36 N18 0.9(4) . . . . ?
C34 C35 C36 C37 -179.3(4) . . . . ?
N18 C36 C37 N16 -1.1(4) . . . . ?
C35 C36 C37 N16 179.0(4) . . . . ?
N18 C36 C37 C38 178.8(3) . . . . ?
C35 C36 C37 C38 -1.1(7) . . . . ?
N16 C37 C38 C39 0.6(5) . . . . ?
C36 C37 C38 C39 -179.3(4) . . . . ?
C37 C38 C39 C40 -0.3(6) . . . . ?
C38 C39 C40 C41 0.5(6) . . . . ?
C39 C40 C41 N16 -1.0(5) . . . . ?
C39 C40 C41 C42 180.0(3) . . . . ?
N16 C41 C42 N19 -1.5(4) . . . . ?
C40 C41 C42 N19 177.6(3) . . . . ?
N16 C41 C42 C43 -177.6(4) . . . . ?
C40 C41 C42 C43 1.5(7) . . . . ?
N19 C42 C43 C44 -0.9(4) . . . . ?
C41 C42 C43 C44 175.3(4) . . . . ?
C42 C43 C44 N20 0.8(4) . . . . ?
O1 C45 C46 O2 0.7(5) . . . . ?
O3 C45 C46 O2 -179.0(3) . . . . ?
O1 C45 C46 O4 179.3(3) . . . . ?
O3 C45 C46 O4 -0.4(4) . . . . ?
O5 C47 C48 O6 0.4(5) . . . . ?
O7 C47 C48 O6 -179.4(3) . . . . ?
O5 C47 C48 O8 -178.8(3) . . . . ?
O7 C47 C48 O8 1.4(4) . . . . ?
O9 C49 C50 O10 0.8(5) . . . . ?
O11 C49 C50 O10 -179.4(3) . . . . ?
O9 C49 C50 O12 -178.8(3) . . . . ?
O11 C49 C50 O12 1.0(4) . . . . ?
C2 C1 N1 N2 -0.6(4) . . . . ?
C1 N1 N2 C3 0.3(3) . . . . ?
C1 N1 N2 Fe1 -179.3(2) . . . . ?
C2 C3 N2 N1 0.1(3) . . . . ?
C4 C3 N2 N1 179.2(3) . . . . ?
C2 C3 N2 Fe1 179.8(2) . . . . ?
C4 C3 N2 Fe1 -1.1(3) . . . . ?
C10 C9 N3 N4 0.1(4) . . . . ?
C8 C9 N3 N4 -178.6(3) . . . . ?
C10 C9 N3 Fe1 -174.7(2) . . . . ?
C8 C9 N3 Fe1 6.6(4) . . . . ?
C9 N3 N4 C11 0.1(3) . . . . ?
Fe1 N3 N4 C11 173.1(3) . . . . ?
C10 C11 N4 N3 -0.2(4) . . . . ?
C5 C4 N5 C8 -2.5(5) . . . . ?
C3 C4 N5 C8 179.4(3) . . . . ?
C5 C4 N5 Fe1 174.5(3) . . . . ?
C3 C4 N5 Fe1 -3.6(4) . . . . ?
C7 C8 N5 C4 2.8(5) . . . . ?
C9 C8 N5 C4 -179.1(3) . . . . ?
C7 C8 N5 Fe1 -174.2(3) . . . . ?
C9 C8 N5 Fe1 3.9(4) . . . . ?
C16 C15 N6 C19 0.0(5) . . . . ?
C14 C15 N6 C19 179.9(3) . . . . ?
C16 C15 N6 Fe1 -179.5(2) . . . . ?
C14 C15 N6 Fe1 0.4(3) . . . . ?
C18 C19 N6 C15 0.1(5) . . . . ?
C20 C19 N6 C15 -178.4(3) . . . . ?
C18 C19 N6 Fe1 179.6(2) . . . . ?
C20 C19 N6 Fe1 1.1(4) . . . . ?
C13 C12 N7 N8 0.1(4) . . . . ?
C13 C14 N8 N7 0.1(3) . . . . ?
C15 C14 N8 N7 -179.7(3) . . . . ?
C13 C14 N8 Fe1 175.2(2) . . . . ?
C15 C14 N8 Fe1 -4.6(3) . . . . ?
C12 N7 N8 C14 -0.1(3) . . . . ?
C12 N7 N8 Fe1 -173.7(2) . . . . ?
C21 C20 N9 N10 -1.0(4) . . . . ?
C19 C20 N9 N10 178.4(3) . . . . ?
C21 C20 N9 Fe1 176.4(2) . . . . ?
C19 C20 N9 Fe1 -4.3(4) . . . . ?
C20 N9 N10 C22 0.0(4) . . . . ?
Fe1 N9 N10 C22 -176.5(3) . . . . ?
C21 C22 N10 N9 1.0(4) . . . . ?
C24 C23 N11 N12 0.2(4) . . . . ?
C23 N11 N12 C25 0.1(4) . . . . ?
C23 N11 N12 Fe2 179.0(3) . . . . ?
C24 C25 N12 N11 -0.4(3) . . . . ?
C26 C25 N12 N11 -178.9(3) . . . . ?
C24 C25 N12 Fe2 -179.5(2) . . . . ?
C26 C25 N12 Fe2 1.9(4) . . . . ?
C32 C31 N13 N14 -0.3(4) . . . . ?
C30 C31 N13 N14 180.0(3) . . . . ?
C32 C31 N13 Fe2 173.5(2) . . . . ?
C30 C31 N13 Fe2 -6.3(4) . . . . ?
C32 C33 N14 N13 0.2(4) . . . . ?
C31 N13 N14 C33 0.1(3) . . . . ?
Fe2 N13 N14 C33 -171.7(2) . . . . ?
C29 C30 N15 C26 -3.2(5) . . . . ?
C31 C30 N15 C26 176.3(3) . . . . ?
C29 C30 N15 Fe2 178.4(2) . . . . ?
C31 C30 N15 Fe2 -2.1(4) . . . . ?
C27 C26 N15 C30 2.9(5) . . . . ?
C25 C26 N15 C30 -177.9(3) . . . . ?
C27 C26 N15 Fe2 -178.6(2) . . . . ?
C25 C26 N15 Fe2 0.5(3) . . . . ?
C38 C37 N16 C41 -1.1(5) . . . . ?
C36 C37 N16 C41 178.8(3) . . . . ?
C38 C37 N16 Fe2 -178.3(3) . . . . ?
C36 C37 N16 Fe2 1.6(4) . . . . ?
C40 C41 N16 C37 1.4(5) . . . . ?
C42 C41 N16 C37 -179.5(3) . . . . ?
C40 C41 N16 Fe2 178.6(3) . . . . ?
C42 C41 N16 Fe2 -2.3(4) . . . . ?
C35 C34 N17 N18 0.1(4) . . . . ?
C34 N17 N18 C36 0.4(4) . . . . ?
C34 N17 N18 Fe2 179.2(3) . . . . ?
C35 C36 N18 N17 -0.8(4) . . . . ?
C37 C36 N18 N17 179.3(3) . . . . ?
C35 C36 N18 Fe2 -179.9(2) . . . . ?
C37 C36 N18 Fe2 0.2(4) . . . . ?
C43 C42 N19 N20 0.6(4) . . . . ?
C41 C42 N19 N20 -176.5(3) . . . . ?
C43 C42 N19 Fe2 -178.4(2) . . . . ?
C41 C42 N19 Fe2 4.5(4) . . . . ?
C42 N19 N20 C44 -0.1(3) . . . . ?
Fe2 N19 N20 C44 178.6(2) . . . . ?
C43 C44 N20 N19 -0.5(4) . . . . ?
O1 C45 O3 Cr1 176.2(3) . . . . ?
C46 C45 O3 Cr1 -4.1(4) . . . . ?
O2 C46 O4 Cr1 -176.8(3) . . . . ?
C45 C46 O4 Cr1 4.8(4) . . . . ?
O5 C47 O7 Cr1 176.5(3) . . . . ?
C48 C47 O7 Cr1 -3.7(4) . . . . ?
O6 C48 O8 Cr1 -177.5(3) . . . . ?
C47 C48 O8 Cr1 1.7(4) . . . . ?
O9 C49 O11 Cr1 171.9(3) . . . . ?
C50 C49 O11 Cr1 -7.9(4) . . . . ?
O10 C50 O12 Cr1 -173.1(3) . . . . ?
C49 C50 O12 Cr1 6.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N10 0.93 2.59 3.503(4) 166.6 3_655 yes
C2 H2 O4 0.93 2.25 3.151(4) 161.9 . yes
C5 H5 O7 0.93 2.36 3.160(4) 144.6 . yes
C7 H7 O1 0.93 2.39 3.297(4) 164.8 2_654 yes
C11 H11 N7 0.93 2.66 3.419(4) 139.3 3_654 yes
C12 H12 N17 0.93 2.59 3.516(4) 175.1 . yes
C13 H13 O3 0.93 2.46 3.188(4) 135.1 4 yes
C18 H18 O11 0.93 2.48 3.203(4) 134.6 3_654 yes
C22 H22 N20 0.93 2.48 3.364(4) 158.5 1_565 yes
C27 H27 O15 0.93 2.52 3.241(5) 134.2 4_545 yes
C33 H33 N4 0.93 2.57 3.477(4) 164.9 . yes
C35 H35 O13 0.93 2.60 3.507(5) 166.9 . yes
C44 H44 N11 0.93 2.69 3.553(4) 154.7 3_654 yes
N1 H1A O18 0.86 1.84 2.697(4) 173.8 4 yes
N4 H4 O2 0.86 1.86 2.699(4) 165.7 3_654 yes
N7 H7A O17 0.86 1.84 2.694(4) 175.1 . yes
N10 H10A O20 0.86 1.86 2.708(4) 169.9 2_654 yes
N11 H11A O5 0.86 2.21 2.920(4) 139.7 1_545 yes
N14 H14 O9 0.86 1.88 2.725(4) 165.3 2_654 yes
N14 H14 O10 0.86 2.63 3.132(4) 118.3 2_654 yes
N17 H17A O10 0.86 1.96 2.684(4) 141.8 4 yes
N20 H20 O19 0.80(3) 1.94(3) 2.736(4) 176(4) 3_644 yes
O17 H17C O21 0.87(3) 1.96(3) 2.812(5) 166(4) . yes
O17 H17D O9 0.82(3) 2.05(3) 2.851(4) 164(5) 2_654 yes
O18 H18A O13 0.82(3) 2.19(4) 2.959(5) 156(4) . yes
O18 H18B O1 0.86(3) 1.96(3) 2.804(4) 169(5) . yes
O19 H19A O6 0.84(3) 1.92(3) 2.731(4) 161(4) . yes
O19 H19B O14 0.83(3) 2.30(3) 3.127(5) 179(5) 1_565 yes
O20 H20A Cl1 0.87(3) 2.96(4) 3.802(3) 161(4) . yes
O20 H20A O16 0.87(3) 2.06(3) 2.901(4) 161(4) . yes
O20 H20B O5 0.85(3) 2.00(4) 2.794(4) 155(6) 2_655 yes
O21 H21A O13 0.88(3) 2.22(4) 3.036(5) 155(6) . yes
O21 H21B O1 0.87(4) 2.42(5) 3.124(4) 138(5) . yes
O21 H21B O2 0.87(4) 2.27(4) 3.003(4) 142(5) . yes
C1 H1 N10 0.93 2.59 3.503(4) 166.6 3_655 yes
C2 H2 O4 0.93 2.25 3.151(4) 161.9 . yes
C5 H5 O7 0.93 2.36 3.160(4) 144.6 . yes
C7 H7 O1 0.93 2.39 3.297(4) 164.8 2_654 yes
C11 H11 N7 0.93 2.66 3.419(4) 139.3 3_654 yes
C12 H12 N17 0.93 2.59 3.516(4) 175.1 . yes
C13 H13 O3 0.93 2.46 3.188(4) 135.1 4 yes
C18 H18 O11 0.93 2.48 3.203(4) 134.6 3_654 yes
C22 H22 N20 0.93 2.48 3.364(4) 158.5 1_565 yes
C27 H27 O15 0.93 2.52 3.241(5) 134.2 4_545 yes
C33 H33 N4 0.93 2.57 3.477(4) 164.9 . yes
C35 H35 O13 0.93 2.60 3.507(5) 166.9 . yes
C44 H44 N11 0.93 2.69 3.553(4) 154.7 3_654 yes
N1 H1A O18 0.86 1.84 2.697(4) 173.8 4 yes
N4 H4 O2 0.86 1.86 2.699(4) 165.7 3_654 yes
N7 H7A O17 0.86 1.84 2.694(4) 175.1 . yes
N10 H10A O20 0.86 1.86 2.708(4) 169.9 2_654 yes
N11 H11A O5 0.86 2.21 2.920(4) 139.7 1_545 yes
N14 H14 O9 0.86 1.88 2.725(4) 165.3 2_654 yes
N14 H14 O10 0.86 2.63 3.132(4) 118.3 2_654 yes
N17 H17A O10 0.86 1.96 2.684(4) 141.8 4 yes
N20 H20 O19 0.80(3) 1.94(3) 2.736(4) 176(4) 3_644 yes
O17 H17C O21 0.87(3) 1.96(3) 2.812(5) 166(4) . yes
O17 H17D O9 0.82(3) 2.05(3) 2.851(4) 164(5) 2_654 yes
O18 H18A O13 0.82(3) 2.19(4) 2.959(5) 156(4) . yes
O18 H18B O1 0.86(3) 1.96(3) 2.804(4) 169(5) . yes
O19 H19A O6 0.84(3) 1.92(3) 2.731(4) 161(4) . yes
O19 H19B O14 0.83(3) 2.30(3) 3.127(5) 179(5) 1_565 yes
O20 H20A Cl1 0.87(3) 2.96(4) 3.802(3) 161(4) . yes
O20 H20A O16 0.87(3) 2.06(3) 2.901(4) 161(4) . yes
O20 H20B O5 0.85(3) 2.00(4) 2.794(4) 155(6) 2_655 yes
O21 H21A O13 0.88(3) 2.22(4) 3.036(5) 155(6) . yes
O21 H21B O1 0.87(4) 2.42(5) 3.124(4) 138(5) . yes
O21 H21B O2 0.87(4) 2.27(4) 3.003(4) 142(5) . yes

_refine_diff_density_max         1.468
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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 2452704'
loop_
_audit_author_name
_audit_author_address
'Pradip Kumar Chakraborty' 'Indian Institute of Technology Kharagpur'
_audit_update_record             
;
2025-05-20 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C22 H18 Fe N10), C6 Cr O12, Cl O4, 5(H2 O)'
_chemical_formula_sum            'C50 H46 Cl Cr Fe2 N20 O21'
_chemical_formula_weight         1462.22

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   22.526(3)
_cell_length_b                   16.3717(18)
_cell_length_c                   16.5570(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6106.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9060
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      24.7

_exptl_crystal_description       rod
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             2988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.781
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            145190
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.538
_diffrn_reflns_theta_max         25.806
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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             11697
_reflns_number_gt                9793
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX2 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+7.5477P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11697
_refine_ls_number_parameters     943
_refine_ls_number_restraints     389
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.054
_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
C1 C 0.7337(3) 0.1690(4) 0.6423(4) 0.0472(18) Uani 1 1 d . . . . .
H1 H 0.741738 0.188403 0.693888 0.057 Uiso 1 1 calc R U . . .
C2 C 0.6791(4) 0.1589(4) 0.6100(4) 0.0484(18) Uani 1 1 d . . . . .
H2 H 0.642809 0.170702 0.634065 0.058 Uiso 1 1 calc R U . . .
C3 C 0.6886(3) 0.1268(4) 0.5324(4) 0.0399(15) Uani 1 1 d . . . . .
C4 C 0.6528(3) 0.1001(4) 0.4651(4) 0.0424(15) Uani 1 1 d . . . . .
C5 C 0.5910(3) 0.1027(5) 0.4564(6) 0.061(2) Uani 1 1 d . . . . .
H5 H 0.566971 0.121200 0.498354 0.074 Uiso 1 1 calc R U . . .
C6 C 0.5665(4) 0.0775(6) 0.3847(6) 0.073(3) Uani 1 1 d . . . . .
H6 H 0.525861 0.082581 0.376357 0.088 Uiso 1 1 calc R U . . .
C7 C 0.6020(4) 0.0444(6) 0.3244(5) 0.066(2) Uani 1 1 d . . . . .
H7 H 0.585258 0.024147 0.277050 0.080 Uiso 1 1 calc R U . . .
C8 C 0.6627(3) 0.0422(4) 0.3363(4) 0.0455(16) Uani 1 1 d . . . . .
C9 C 0.7081(3) 0.0152(4) 0.2803(4) 0.0439(16) Uani 1 1 d . . . . .
C10 C 0.7087(4) -0.0239(5) 0.2056(4) 0.0539(19) Uani 1 1 d . . . . .
H10 H 0.676482 -0.041669 0.175246 0.065 Uiso 1 1 calc R U . . .
C11 C 0.7684(4) -0.0301(4) 0.1868(4) 0.0542(19) Uani 1 1 d . . . . .
H11 H 0.783968 -0.052942 0.139975 0.065 Uiso 1 1 calc R U . . .
C12 C 0.7927(5) -0.1508(5) 0.5226(4) 0.066(2) Uani 1 1 d . . . . .
H12 H 0.780937 -0.200137 0.545248 0.079 Uiso 1 1 calc R U . . .
C13 C 0.8505(4) -0.1217(5) 0.5188(4) 0.059(2) Uani 1 1 d . . . . .
H13 H 0.884890 -0.146915 0.537251 0.071 Uiso 1 1 calc R U . . .
C14 C 0.8451(3) -0.0455(4) 0.4805(4) 0.0440(16) Uani 1 1 d . . . . .
C15 C 0.8861(3) 0.0192(5) 0.4569(4) 0.0496(18) Uani 1 1 d . . . . .
C16 C 0.9467(3) 0.0220(7) 0.4662(5) 0.068(3) Uani 1 1 d . . . . .
H16 H 0.967108 -0.021246 0.489766 0.082 Uiso 1 1 calc R U . . .
C17 C 0.9763(4) 0.0906(8) 0.4395(5) 0.083(3) Uani 1 1 d . . . . .
H17 H 1.017316 0.093715 0.445440 0.100 Uiso 1 1 calc R U . . .
C18 C 0.9466(4) 0.1539(7) 0.4048(5) 0.073(3) Uani 1 1 d . . . . .
H18 H 0.966988 0.199608 0.386251 0.087 Uiso 1 1 calc R U . . .
C19 C 0.8850(3) 0.1488(5) 0.3976(4) 0.0485(18) Uani 1 1 d . . . . .
C20 C 0.8437(3) 0.2088(4) 0.3658(4) 0.0502(18) Uani 1 1 d . . . . .
C21 C 0.8469(5) 0.2872(6) 0.3301(5) 0.076(3) Uani 1 1 d . . . . .
H21 H 0.880787 0.317127 0.317634 0.091 Uiso 1 1 calc R U . . .
C22 C 0.7903(5) 0.3086(5) 0.3182(5) 0.073(3) Uani 1 1 d . . . . .
H22 H 0.777983 0.357868 0.295948 0.087 Uiso 1 1 calc R U . . .
C23 C 0.7425(5) -0.6569(5) 0.5219(5) 0.068(2) Uani 1 1 d . . . . .
H23 H 0.724950 -0.705545 0.538434 0.081 Uiso 1 1 calc R U . . .
C24 C 0.8008(5) -0.6389(5) 0.5274(4) 0.061(2) Uani 1 1 d . . . . .
H24 H 0.831064 -0.671582 0.547858 0.073 Uiso 1 1 calc R U . . .
C25 C 0.8057(3) -0.5595(4) 0.4952(4) 0.0465(17) Uani 1 1 d . . . . .
C26 C 0.8538(3) -0.5021(4) 0.4826(4) 0.0462(16) Uani 1 1 d . . . . .
C27 C 0.9127(4) -0.5094(6) 0.5028(5) 0.066(2) Uani 1 1 d . . . . .
H27 H 0.926597 -0.556034 0.528684 0.080 Uiso 1 1 calc R U . . .
C28 C 0.9507(4) -0.4465(6) 0.4839(6) 0.071(3) Uani 1 1 d . . . . .
H28 H 0.990774 -0.451678 0.496302 0.086 Uiso 1 1 calc R U . . .
C29 C 0.9310(4) -0.3754(5) 0.4467(5) 0.062(2) Uani 1 1 d . . . . .
H29 H 0.956648 -0.332454 0.435324 0.075 Uiso 1 1 calc R U . . .
C30 C 0.8708(3) -0.3715(4) 0.4273(4) 0.0458(15) Uani 1 1 d . . . . .
C31 C 0.8389(3) -0.3050(4) 0.3859(4) 0.0468(16) Uani 1 1 d . . . . .
C32 C 0.8544(4) -0.2318(5) 0.3480(5) 0.063(2) Uani 1 1 d . . . . .
H32 H 0.892092 -0.209553 0.342017 0.075 Uiso 1 1 calc R U . . .
C33 C 0.8024(4) -0.2007(5) 0.3220(5) 0.063(2) Uani 1 1 d . . . . .
H33 H 0.797918 -0.151775 0.294188 0.075 Uiso 1 1 calc R U . . .
C34 C 0.6924(4) -0.3198(5) 0.6394(5) 0.058(2) Uani 1 1 d . . . . .
H34 H 0.695782 -0.297538 0.690934 0.069 Uiso 1 1 calc R U . . .
C35 C 0.6407(4) -0.3323(5) 0.5987(5) 0.062(2) Uani 1 1 d . . . . .
H35 H 0.602376 -0.321289 0.616466 0.074 Uiso 1 1 calc R U . . .
C36 C 0.6575(3) -0.3653(4) 0.5247(4) 0.0453(16) Uani 1 1 d . . . . .
C37 C 0.6274(3) -0.3915(5) 0.4518(5) 0.0503(17) Uani 1 1 d . . . . .
C38 C 0.5674(3) -0.3908(6) 0.4347(5) 0.065(2) Uani 1 1 d . . . . .
H38 H 0.540663 -0.370634 0.472508 0.078 Uiso 1 1 calc R U . . .
C39 C 0.5473(4) -0.4197(7) 0.3619(6) 0.076(3) Uani 1 1 d . . . . .
H39 H 0.506856 -0.419874 0.350570 0.092 Uiso 1 1 calc R U . . .
C40 C 0.5870(4) -0.4482(6) 0.3063(6) 0.071(2) Uani 1 1 d . . . . .
H40 H 0.574023 -0.467051 0.256349 0.085 Uiso 1 1 calc R U . . .
C41 C 0.6468(3) -0.4486(5) 0.3254(4) 0.0492(17) Uani 1 1 d . . . . .
C42 C 0.6974(3) -0.4766(4) 0.2772(4) 0.0479(17) Uani 1 1 d . . . . .
C43 C 0.7044(4) -0.5102(5) 0.1993(4) 0.061(2) Uani 1 1 d . . . . .
H43 H 0.674664 -0.524049 0.162869 0.073 Uiso 1 1 calc R U . . .
C44 C 0.7642(4) -0.5178(5) 0.1890(5) 0.059(2) Uani 1 1 d . . . . .
H44 H 0.783309 -0.537764 0.143282 0.071 Uiso 1 1 calc R U . . .
C45 C 0.4888(4) 0.0512(6) 0.6659(5) 0.060(2) Uani 1 1 d . . . . .
C46 C 0.5477(3) 0.0746(6) 0.7071(5) 0.059(2) Uani 1 1 d . . . . .
C47 C 0.5625(5) 0.3046(7) 0.5601(7) 0.078(3) Uani 1 1 d . . . . .
C48 C 0.5637(5) 0.3540(8) 0.6379(6) 0.083(3) Uani 1 1 d . . . . .
C49 C 0.3971(4) 0.2334(6) 0.7805(5) 0.064(2) Uani 1 1 d . . . . .
C50 C 0.3750(4) 0.2708(5) 0.6997(5) 0.064(2) Uani 1 1 d . . . . .
N1 N 0.7748(3) 0.1461(3) 0.5869(3) 0.0415(13) Uani 1 1 d . . . . .
H1A H 0.812603 0.147952 0.593999 0.050 Uiso 1 1 calc R U . . .
N2 N 0.7481(2) 0.1203(3) 0.5198(3) 0.0366(11) Uani 1 1 d . . . . .
N3 N 0.7643(2) 0.0308(3) 0.3058(3) 0.0358(12) Uani 1 1 d . . . . .
N4 N 0.7999(3) 0.0022(3) 0.2474(3) 0.0419(13) Uani 1 1 d . . . . .
H4 H 0.837997 0.004441 0.248698 0.050 Uiso 1 1 calc R U . . .
N5 N 0.6871(2) 0.0713(3) 0.4049(3) 0.0343(11) Uani 1 1 d . . . . .
N6 N 0.8558(2) 0.0825(3) 0.4236(4) 0.0404(11) Uani 1 1 d . . . . .
N7 N 0.7568(3) -0.0958(3) 0.4882(3) 0.0460(14) Uani 1 1 d . . . . .
H7A H 0.719016 -0.101091 0.483342 0.055 Uiso 1 1 calc R U . . .
N8 N 0.7885(2) -0.0308(3) 0.4621(3) 0.0383(12) Uani 1 1 d . . . . .
N9 N 0.7859(3) 0.1868(3) 0.3722(3) 0.0389(12) Uani 1 1 d . . . . .
N10 N 0.7540(3) 0.2493(3) 0.3428(3) 0.0512(15) Uani 1 1 d . . . . .
H10A H 0.715923 0.250841 0.340185 0.061 Uiso 1 1 calc R U . . .
N11 N 0.7142(3) -0.5938(4) 0.4889(4) 0.0571(16) Uani 1 1 d . . . . .
H11A H 0.676661 -0.592426 0.479571 0.069 Uiso 1 1 calc R U . . .
N12 N 0.7521(3) -0.5325(3) 0.4722(3) 0.0437(13) Uani 1 1 d . . . . .
N13 N 0.7802(2) -0.3167(3) 0.3824(3) 0.0409(13) Uani 1 1 d . . . . .
N14 N 0.7579(3) -0.2514(3) 0.3425(3) 0.0484(14) Uani 1 1 d . . . . .
H14 H 0.720998 -0.243544 0.331845 0.058 Uiso 1 1 calc R U . . .
N15 N 0.8334(2) -0.4322(3) 0.4469(3) 0.0403(13) Uani 1 1 d . . . . .
N16 N 0.6663(3) -0.4206(3) 0.3969(3) 0.0420(13) Uani 1 1 d . . . . .
N17 N 0.7369(3) -0.3443(3) 0.5939(3) 0.0454(14) Uani 1 1 d . . . . .
H17A H 0.773617 -0.342090 0.607925 0.055 Uiso 1 1 calc R U . . .
N18 N 0.7175(2) -0.3732(3) 0.5228(3) 0.0390(12) Uani 1 1 d . . . . .
N19 N 0.7506(3) -0.4661(3) 0.3119(3) 0.0420(13) Uani 1 1 d . . . . .
N20 N 0.7908(3) -0.4912(3) 0.2574(3) 0.0472(14) Uani 1 1 d . . . . .
H20 H 0.828616 -0.490452 0.264918 0.057 Uiso 1 1 calc R U . . .
O1 O 0.4780(3) -0.0218(4) 0.6550(4) 0.0774(18) Uani 1 1 d . . . . .
O2 O 0.5817(3) 0.0197(4) 0.7298(4) 0.0746(17) Uani 1 1 d . . . . .
O3 O 0.4579(3) 0.1120(4) 0.6447(4) 0.084(2) Uani 1 1 d . . . . .
O4 O 0.5569(2) 0.1512(4) 0.7118(3) 0.0601(14) Uani 1 1 d . . . . .
O5 O 0.5907(4) 0.3228(5) 0.5008(4) 0.108(3) Uani 1 1 d . . . . .
O6 O 0.5965(5) 0.4135(5) 0.6428(6) 0.115(3) Uani 1 1 d . . . . .
O7 O 0.5277(3) 0.2416(5) 0.5657(3) 0.0750(19) Uani 1 1 d . . . . .
O8 O 0.5333(3) 0.3223(4) 0.6973(4) 0.0751(18) Uani 1 1 d . . . . .
O9 O 0.3622(3) 0.2265(4) 0.8382(4) 0.0738(17) Uani 1 1 d . . . . .
O10 O 0.3241(2) 0.2958(4) 0.6940(4) 0.0748(18) Uani 1 1 d . . . . .
O11 O 0.4515(2) 0.2130(4) 0.7804(3) 0.0681(16) Uani 1 1 d . . . . .
O12 O 0.4154(3) 0.2742(4) 0.6448(3) 0.0737(18) Uani 1 1 d . . . . .
O13 O 0.4851(7) -0.2845(10) 0.6155(10) 0.148(6) Uani 0.704(13) 1 d D U P A 1
O14 O 0.5068(8) -0.3182(14) 0.7487(12) 0.184(7) Uani 0.704(13) 1 d D U P A 1
O15 O 0.4909(8) -0.4164(8) 0.6593(11) 0.143(5) Uani 0.704(13) 1 d D U P A 1
O16 O 0.4125(5) -0.3436(11) 0.6958(10) 0.132(5) Uani 0.704(13) 1 d D U P A 1
Cl1 Cl 0.4725(4) -0.3346(4) 0.6843(5) 0.0695(15) Uani 0.704(13) 1 d D U P A 1
O13' O 0.5123(15) -0.2538(18) 0.699(2) 0.144(9) Uani 0.296(13) 1 d D U P A 2
O14' O 0.4185(13) -0.292(2) 0.695(2) 0.133(9) Uani 0.296(13) 1 d D U P A 2
O15' O 0.4900(16) -0.368(3) 0.625(2) 0.141(9) Uani 0.296(13) 1 d D U P A 2
O16' O 0.4857(16) -0.373(2) 0.764(2) 0.146(9) Uani 0.296(13) 1 d D U P A 2
Cl1' Cl 0.4743(14) -0.3223(18) 0.692(2) 0.127(8) Uani 0.296(13) 1 d D U P A 2
Cr1 Cr 0.49053(6) 0.22069(9) 0.67411(9) 0.0670(4) Uani 1 1 d . . . . .
Fe1 Fe 0.77168(3) 0.07688(5) 0.41434(5) 0.02949(18) Uani 1 1 d . . . . .
Fe2 Fe 0.75050(4) -0.42219(5) 0.42229(6) 0.0355(2) Uani 1 1 d . . . . .
O17 O 0.6390(3) -0.1212(5) 0.4748(5) 0.090(2) Uani 1 1 d D U . . .
O18 O 0.3922(3) -0.1427(4) 0.6201(5) 0.084(2) Uani 1 1 d D U . . .
O19 O 0.5880(4) 0.5067(5) 0.7756(5) 0.090(2) Uani 1 1 d D U . . .
O20 O 0.3645(3) -0.2755(7) 0.8521(5) 0.107(3) Uani 1 1 d D U . . .
O21 O 0.5838(5) -0.1353(6) 0.6269(7) 0.120(3) Uani 1 1 d D U . . .
H17C H 0.624(4) -0.134(6) 0.521(3) 0.092(14) Uiso 1 1 d D U . . .
H17D H 0.636(5) -0.161(4) 0.443(4) 0.097(14) Uiso 1 1 d D U . . .
H18A H 0.402(4) -0.192(3) 0.624(7) 0.100(15) Uiso 1 1 d D U . . .
H18B H 0.424(3) -0.112(4) 0.615(7) 0.094(14) Uiso 1 1 d D U . . .
H19A H 0.580(5) 0.465(3) 0.748(6) 0.093(14) Uiso 1 1 d D U . . .
H19B H 0.573(5) 0.550(3) 0.754(6) 0.103(15) Uiso 1 1 d D U . . .
H20A H 0.387(4) -0.270(7) 0.810(4) 0.106(15) Uiso 1 1 d D U . . .
H20B H 0.386(4) -0.280(7) 0.894(4) 0.115(15) Uiso 1 1 d D U . . .
H21A H 0.551(4) -0.166(7) 0.619(7) 0.123(15) Uiso 1 1 d D U . . .
H21B H 0.580(5) -0.119(7) 0.675(4) 0.125(15) Uiso 1 1 d D 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
C1 C2 1.351(10) . ?
C1 N1 1.356(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.403(9) . ?
C2 H2 0.9300 . ?
C3 N2 1.362(8) . ?
C3 C4 1.444(10) . ?
C4 N5 1.347(8) . ?
C4 C5 1.401(10) . ?
C5 C6 1.373(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(10) . ?
C7 H7 0.9300 . ?
C8 N5 1.347(8) . ?
C8 C9 1.450(10) . ?
C9 N3 1.358(8) . ?
C9 C10 1.393(10) . ?
C10 C11 1.382(11) . ?
C10 H10 0.9300 . ?
C11 N4 1.338(9) . ?
C11 H11 0.9300 . ?
C12 N7 1.336(10) . ?
C12 C13 1.387(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.405(10) . ?
C13 H13 0.9300 . ?
C14 N8 1.331(8) . ?
C14 C15 1.459(11) . ?
C15 N6 1.359(9) . ?
C15 C16 1.373(10) . ?
C16 C17 1.380(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.360(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.395(11) . ?
C18 H18 0.9300 . ?
C19 N6 1.340(9) . ?
C19 C20 1.453(11) . ?
C20 N9 1.353(9) . ?
C20 C21 1.415(11) . ?
C21 C22 1.336(14) . ?
C21 H21 0.9300 . ?
C22 N10 1.332(11) . ?
C22 H22 0.9300 . ?
C23 N11 1.331(10) . ?
C23 C24 1.350(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.410(10) . ?
C24 H24 0.9300 . ?
C25 N12 1.340(9) . ?
C25 C26 1.449(11) . ?
C26 N15 1.367(8) . ?
C26 C27 1.373(11) . ?
C27 C28 1.376(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(10) . ?
C29 H29 0.9300 . ?
C30 N15 1.342(9) . ?
C30 C31 1.474(10) . ?
C31 N13 1.338(9) . ?
C31 C32 1.397(10) . ?
C32 C33 1.348(12) . ?
C32 H32 0.9300 . ?
C33 N14 1.343(10) . ?
C33 H33 0.9300 . ?
C34 N17 1.316(10) . ?
C34 C35 1.362(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(10) . ?
C35 H35 0.9300 . ?
C36 N18 1.358(9) . ?
C36 C37 1.451(10) . ?
C37 N16 1.349(9) . ?
C37 C38 1.380(10) . ?
C38 C39 1.371(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.366(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.384(11) . ?
C40 H40 0.9300 . ?
C41 N16 1.344(8) . ?
C41 C42 1.465(10) . ?
C42 N19 1.339(9) . ?
C42 C43 1.411(10) . ?
C43 C44 1.365(12) . ?
C43 H43 0.9300 . ?
C44 N20 1.352(10) . ?
C44 H44 0.9300 . ?
C45 O1 1.233(10) . ?
C45 O3 1.265(10) . ?
C45 C46 1.538(11) . ?
C46 O2 1.240(10) . ?
C46 O4 1.274(10) . ?
C47 O5 1.207(13) . ?
C47 O7 1.300(12) . ?
C47 C48 1.521(15) . ?
C48 O6 1.226(14) . ?
C48 O8 1.305(13) . ?
C49 O9 1.243(10) . ?
C49 O11 1.271(9) . ?
C49 C50 1.553(11) . ?
C50 O10 1.221(9) . ?
C50 O12 1.287(10) . ?
N1 N2 1.331(7) . ?
N1 H1A 0.8600 . ?
N2 Fe1 1.959(5) . ?
N3 N4 1.339(7) . ?
N3 Fe1 1.957(5) . ?
N4 H4 0.8600 . ?
N5 Fe1 1.915(5) . ?
N6 Fe1 1.903(5) . ?
N7 N8 1.353(8) . ?
N7 H7A 0.8600 . ?
N8 Fe1 1.969(5) . ?
N9 N10 1.341(8) . ?
N9 Fe1 1.957(5) . ?
N10 H10A 0.8600 . ?
N11 N12 1.347(8) . ?
N11 H11A 0.8600 . ?
N12 Fe2 1.987(6) . ?
N13 N14 1.353(7) . ?
N13 Fe2 1.966(6) . ?
N14 H14 0.8600 . ?
N15 Fe2 1.919(5) . ?
N16 Fe2 1.943(6) . ?
N17 N18 1.341(7) . ?
N17 H17A 0.8600 . ?
N18 Fe2 1.992(5) . ?
N19 N20 1.345(8) . ?
N19 Fe2 1.964(5) . ?
N20 H20 0.8600 . ?
O3 Cr1 1.986(7) . ?
O4 Cr1 1.980(5) . ?
O7 Cr1 2.010(7) . ?
O8 Cr1 1.961(7) . ?
O11 Cr1 1.971(6) . ?
O12 Cr1 1.966(6) . ?
O13 Cl1 1.433(15) . ?
O14 Cl1 1.344(17) . ?
O15 Cl1 1.462(15) . ?
O16 Cl1 1.372(14) . ?
O13' Cl1' 1.42(3) . ?
O14' Cl1' 1.35(3) . ?
O15' Cl1' 1.38(3) . ?
O16' Cl1' 1.47(3) . ?
O17 H17C 0.86(4) . ?
O17 H17D 0.84(4) . ?
O18 H18A 0.84(4) . ?
O18 H18B 0.88(4) . ?
O19 H19A 0.84(4) . ?
O19 H19B 0.86(4) . ?
O20 H20A 0.86(4) . ?
O20 H20B 0.85(4) . ?
O21 H21A 0.90(4) . ?
O21 H21B 0.85(4) . ?

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
C2 C1 N1 108.7(6) . . ?
C2 C1 H1 125.7 . . ?
N1 C1 H1 125.7 . . ?
C1 C2 C3 105.6(6) . . ?
C1 C2 H2 127.2 . . ?
C3 C2 H2 127.2 . . ?
N2 C3 C2 108.7(6) . . ?
N2 C3 C4 114.1(5) . . ?
C2 C3 C4 137.3(6) . . ?
N5 C4 C5 120.3(7) . . ?
N5 C4 C3 110.9(5) . . ?
C5 C4 C3 128.7(7) . . ?
C6 C5 C4 118.5(7) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C7 120.6(7) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 118.4(8) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
N5 C8 C7 121.0(7) . . ?
N5 C8 C9 111.1(6) . . ?
C7 C8 C9 127.9(7) . . ?
N3 C9 C10 110.6(7) . . ?
N3 C9 C8 113.7(6) . . ?
C10 C9 C8 135.7(7) . . ?
C11 C10 C9 104.1(6) . . ?
C11 C10 H10 128.0 . . ?
C9 C10 H10 128.0 . . ?
N4 C11 C10 108.5(6) . . ?
N4 C11 H11 125.7 . . ?
C10 C11 H11 125.7 . . ?
N7 C12 C13 108.5(7) . . ?
N7 C12 H12 125.7 . . ?
C13 C12 H12 125.7 . . ?
C12 C13 C14 104.1(7) . . ?
C12 C13 H13 127.9 . . ?
C14 C13 H13 127.9 . . ?
N8 C14 C13 110.3(7) . . ?
N8 C14 C15 114.4(6) . . ?
C13 C14 C15 135.3(7) . . ?
N6 C15 C16 121.3(8) . . ?
N6 C15 C14 110.1(6) . . ?
C16 C15 C14 128.6(8) . . ?
C15 C16 C17 118.2(9) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 121.1(8) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 118.7(8) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
N6 C19 C18 120.6(8) . . ?
N6 C19 C20 110.4(6) . . ?
C18 C19 C20 128.9(8) . . ?
N9 C20 C21 108.9(8) . . ?
N9 C20 C19 114.1(6) . . ?
C21 C20 C19 137.0(8) . . ?
C22 C21 C20 104.4(8) . . ?
C22 C21 H21 127.8 . . ?
C20 C21 H21 127.8 . . ?
N10 C22 C21 110.5(8) . . ?
N10 C22 H22 124.8 . . ?
C21 C22 H22 124.8 . . ?
N11 C23 C24 108.9(7) . . ?
N11 C23 H23 125.5 . . ?
C24 C23 H23 125.5 . . ?
C23 C24 C25 104.6(8) . . ?
C23 C24 H24 127.7 . . ?
C25 C24 H24 127.7 . . ?
N12 C25 C24 109.9(7) . . ?
N12 C25 C26 114.8(6) . . ?
C24 C25 C26 135.3(7) . . ?
N15 C26 C27 120.2(7) . . ?
N15 C26 C25 110.7(6) . . ?
C27 C26 C25 129.1(7) . . ?
C26 C27 C28 118.7(8) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C27 C28 C29 121.9(8) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 116.8(8) . . ?
C28 C29 H29 121.6 . . ?
C30 C29 H29 121.6 . . ?
N15 C30 C29 121.4(7) . . ?
N15 C30 C31 110.6(6) . . ?
C29 C30 C31 128.0(7) . . ?
N13 C31 C32 110.5(7) . . ?
N13 C31 C30 113.4(6) . . ?
C32 C31 C30 136.1(7) . . ?
C33 C32 C31 104.5(8) . . ?
C33 C32 H32 127.8 . . ?
C31 C32 H32 127.8 . . ?
N14 C33 C32 109.5(7) . . ?
N14 C33 H33 125.2 . . ?
C32 C33 H33 125.2 . . ?
N17 C34 C35 108.7(7) . . ?
N17 C34 H34 125.6 . . ?
C35 C34 H34 125.6 . . ?
C34 C35 C36 105.2(7) . . ?
C34 C35 H35 127.4 . . ?
C36 C35 H35 127.4 . . ?
N18 C36 C35 109.2(6) . . ?
N18 C36 C37 114.8(6) . . ?
C35 C36 C37 136.1(7) . . ?
N16 C37 C38 120.0(7) . . ?
N16 C37 C36 111.2(6) . . ?
C38 C37 C36 128.8(7) . . ?
C39 C38 C37 120.1(8) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 119.6(8) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 119.0(8) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
N16 C41 C40 121.2(8) . . ?
N16 C41 C42 109.4(6) . . ?
C40 C41 C42 129.4(7) . . ?
N19 C42 C43 110.0(7) . . ?
N19 C42 C41 115.0(6) . . ?
C43 C42 C41 134.9(7) . . ?
C44 C43 C42 105.1(7) . . ?
C44 C43 H43 127.5 . . ?
C42 C43 H43 127.5 . . ?
N20 C44 C43 107.7(7) . . ?
N20 C44 H44 126.2 . . ?
C43 C44 H44 126.2 . . ?
O1 C45 O3 127.7(8) . . ?
O1 C45 C46 118.5(8) . . ?
O3 C45 C46 113.7(8) . . ?
O2 C46 O4 126.4(7) . . ?
O2 C46 C45 119.1(8) . . ?
O4 C46 C45 114.4(7) . . ?
O5 C47 O7 124.8(11) . . ?
O5 C47 C48 123.4(12) . . ?
O7 C47 C48 111.8(10) . . ?
O6 C48 O8 125.6(10) . . ?
O6 C48 C47 119.2(11) . . ?
O8 C48 C47 114.7(11) . . ?
O9 C49 O11 126.0(8) . . ?
O9 C49 C50 119.7(7) . . ?
O11 C49 C50 114.3(8) . . ?
O10 C50 O12 126.5(8) . . ?
O10 C50 C49 119.9(8) . . ?
O12 C50 C49 113.5(6) . . ?
N2 N1 C1 110.1(6) . . ?
N2 N1 H1A 125.0 . . ?
C1 N1 H1A 125.0 . . ?
N1 N2 C3 107.0(5) . . ?
N1 N2 Fe1 137.4(4) . . ?
C3 N2 Fe1 115.6(4) . . ?
N4 N3 C9 105.5(5) . . ?
N4 N3 Fe1 138.3(4) . . ?
C9 N3 Fe1 115.9(4) . . ?
C11 N4 N3 111.2(6) . . ?
C11 N4 H4 124.4 . . ?
N3 N4 H4 124.4 . . ?
C4 N5 C8 120.9(5) . . ?
C4 N5 Fe1 119.6(4) . . ?
C8 N5 Fe1 119.4(4) . . ?
C19 N6 C15 120.1(6) . . ?
C19 N6 Fe1 120.2(5) . . ?
C15 N6 Fe1 119.7(5) . . ?
C12 N7 N8 110.3(7) . . ?
C12 N7 H7A 124.9 . . ?
N8 N7 H7A 124.9 . . ?
C14 N8 N7 106.8(5) . . ?
C14 N8 Fe1 116.0(5) . . ?
N7 N8 Fe1 137.0(5) . . ?
N10 N9 C20 106.5(6) . . ?
N10 N9 Fe1 138.0(5) . . ?
C20 N9 Fe1 115.5(5) . . ?
C22 N10 N9 109.7(7) . . ?
C22 N10 H10A 125.1 . . ?
N9 N10 H10A 125.1 . . ?
C23 N11 N12 111.0(7) . . ?
C23 N11 H11A 124.5 . . ?
N12 N11 H11A 124.5 . . ?
C25 N12 N11 105.5(6) . . ?
C25 N12 Fe2 115.7(5) . . ?
N11 N12 Fe2 138.8(5) . . ?
C31 N13 N14 105.9(6) . . ?
C31 N13 Fe2 116.6(4) . . ?
N14 N13 Fe2 137.1(5) . . ?
C33 N14 N13 109.6(6) . . ?
C33 N14 H14 125.2 . . ?
N13 N14 H14 125.2 . . ?
C30 N15 C26 120.9(6) . . ?
C30 N15 Fe2 119.8(4) . . ?
C26 N15 Fe2 119.3(5) . . ?
C41 N16 C37 120.1(6) . . ?
C41 N16 Fe2 120.3(5) . . ?
C37 N16 Fe2 119.6(5) . . ?
C34 N17 N18 111.3(6) . . ?
C34 N17 H17A 124.4 . . ?
N18 N17 H17A 124.4 . . ?
N17 N18 C36 105.7(5) . . ?
N17 N18 Fe2 138.9(5) . . ?
C36 N18 Fe2 115.4(4) . . ?
C42 N19 N20 106.0(6) . . ?
C42 N19 Fe2 116.5(5) . . ?
N20 N19 Fe2 137.5(5) . . ?
N19 N20 C44 111.2(6) . . ?
N19 N20 H20 124.4 . . ?
C44 N20 H20 124.4 . . ?
C45 O3 Cr1 115.6(5) . . ?
C46 O4 Cr1 115.0(5) . . ?
C47 O7 Cr1 116.8(6) . . ?
C48 O8 Cr1 116.6(7) . . ?
C49 O11 Cr1 114.5(5) . . ?
C50 O12 Cr1 114.5(5) . . ?
O14 Cl1 O16 118.6(13) . . ?
O14 Cl1 O13 113.7(12) . . ?
O16 Cl1 O13 111.6(11) . . ?
O14 Cl1 O15 104.1(12) . . ?
O16 Cl1 O15 102.8(10) . . ?
O13 Cl1 O15 104.0(11) . . ?
O14' Cl1' O15' 118(3) . . ?
O14' Cl1' O13' 106(2) . . ?
O15' Cl1' O13' 110(3) . . ?
O14' Cl1' O16' 110(2) . . ?
O15' Cl1' O16' 107(2) . . ?
O13' Cl1' O16' 106(3) . . ?
O8 Cr1 O12 95.4(3) . . ?
O8 Cr1 O11 95.6(3) . . ?
O12 Cr1 O11 82.2(2) . . ?
O8 Cr1 O4 93.1(2) . . ?
O12 Cr1 O4 169.7(3) . . ?
O11 Cr1 O4 91.1(2) . . ?
O8 Cr1 O3 172.0(3) . . ?
O12 Cr1 O3 91.1(3) . . ?
O11 Cr1 O3 89.8(3) . . ?
O4 Cr1 O3 80.9(2) . . ?
O8 Cr1 O7 80.0(3) . . ?
O12 Cr1 O7 93.5(2) . . ?
O11 Cr1 O7 173.6(3) . . ?
O4 Cr1 O7 93.7(2) . . ?
O3 Cr1 O7 95.1(3) . . ?
N6 Fe1 N5 179.9(3) . . ?
N6 Fe1 N3 100.2(2) . . ?
N5 Fe1 N3 79.7(2) . . ?
N6 Fe1 N9 79.7(2) . . ?
N5 Fe1 N9 100.3(2) . . ?
N3 Fe1 N9 92.4(2) . . ?
N6 Fe1 N2 100.4(2) . . ?
N5 Fe1 N2 79.7(2) . . ?
N3 Fe1 N2 159.4(2) . . ?
N9 Fe1 N2 91.7(2) . . ?
N6 Fe1 N8 79.6(2) . . ?
N5 Fe1 N8 100.5(2) . . ?
N3 Fe1 N8 92.3(2) . . ?
N9 Fe1 N8 159.2(2) . . ?
N2 Fe1 N8 91.0(2) . . ?
N15 Fe2 N16 175.9(2) . . ?
N15 Fe2 N19 99.6(2) . . ?
N16 Fe2 N19 78.7(2) . . ?
N15 Fe2 N13 79.3(2) . . ?
N16 Fe2 N13 104.3(2) . . ?
N19 Fe2 N13 90.5(2) . . ?
N15 Fe2 N12 79.4(2) . . ?
N16 Fe2 N12 96.9(2) . . ?
N19 Fe2 N12 93.1(2) . . ?
N13 Fe2 N12 158.8(2) . . ?
N15 Fe2 N18 102.7(2) . . ?
N16 Fe2 N18 79.1(2) . . ?
N19 Fe2 N18 157.8(2) . . ?
N13 Fe2 N18 93.1(2) . . ?
N12 Fe2 N18 91.5(2) . . ?
H17C O17 H17D 110(6) . . ?
H18A O18 H18B 110(6) . . ?
H19A O19 H19B 111(6) . . ?
H20A O20 H20B 109(6) . . ?
H21A O21 H21B 104(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
N1 C1 C2 C3 1.3(8) . . . . ?
C1 C2 C3 N2 -1.3(7) . . . . ?
C1 C2 C3 C4 178.9(8) . . . . ?
N2 C3 C4 N5 2.4(8) . . . . ?
C2 C3 C4 N5 -177.8(7) . . . . ?
N2 C3 C4 C5 -176.2(7) . . . . ?
C2 C3 C4 C5 3.6(14) . . . . ?
N5 C4 C5 C6 -1.7(12) . . . . ?
C3 C4 C5 C6 176.7(8) . . . . ?
C4 C5 C6 C7 4.7(14) . . . . ?
C5 C6 C7 C8 -4.0(14) . . . . ?
C6 C7 C8 N5 0.1(13) . . . . ?
C6 C7 C8 C9 -176.0(8) . . . . ?
N5 C8 C9 N3 -4.9(8) . . . . ?
C7 C8 C9 N3 171.6(8) . . . . ?
N5 C8 C9 C10 174.7(8) . . . . ?
C7 C8 C9 C10 -8.8(14) . . . . ?
N3 C9 C10 C11 -0.7(8) . . . . ?
C8 C9 C10 C11 179.7(8) . . . . ?
C9 C10 C11 N4 0.8(8) . . . . ?
N7 C12 C13 C14 0.7(8) . . . . ?
C12 C13 C14 N8 -0.7(8) . . . . ?
C12 C13 C14 C15 179.5(7) . . . . ?
N8 C14 C15 N6 2.4(8) . . . . ?
C13 C14 C15 N6 -177.7(7) . . . . ?
N8 C14 C15 C16 -179.0(7) . . . . ?
C13 C14 C15 C16 0.9(13) . . . . ?
N6 C15 C16 C17 -0.9(11) . . . . ?
C14 C15 C16 C17 -179.4(7) . . . . ?
C15 C16 C17 C18 -0.2(13) . . . . ?
C16 C17 C18 C19 1.0(13) . . . . ?
C17 C18 C19 N6 -0.7(12) . . . . ?
C17 C18 C19 C20 177.6(8) . . . . ?
N6 C19 C20 N9 2.5(8) . . . . ?
C18 C19 C20 N9 -175.9(7) . . . . ?
N6 C19 C20 C21 -179.0(8) . . . . ?
C18 C19 C20 C21 2.6(14) . . . . ?
N9 C20 C21 C22 1.0(9) . . . . ?
C19 C20 C21 C22 -177.5(8) . . . . ?
C20 C21 C22 N10 -0.8(10) . . . . ?
N11 C23 C24 C25 0.1(9) . . . . ?
C23 C24 C25 N12 0.2(8) . . . . ?
C23 C24 C25 C26 179.4(8) . . . . ?
N12 C25 C26 N15 -1.8(8) . . . . ?
C24 C25 C26 N15 179.0(7) . . . . ?
N12 C25 C26 C27 176.8(7) . . . . ?
C24 C25 C26 C27 -2.4(14) . . . . ?
N15 C26 C27 C28 -2.2(12) . . . . ?
C25 C26 C27 C28 179.4(8) . . . . ?
C26 C27 C28 C29 1.4(14) . . . . ?
C27 C28 C29 C30 -1.7(13) . . . . ?
C28 C29 C30 N15 2.9(11) . . . . ?
C28 C29 C30 C31 -178.1(8) . . . . ?
N15 C30 C31 N13 4.6(8) . . . . ?
C29 C30 C31 N13 -174.5(7) . . . . ?
N15 C30 C31 C32 -174.7(8) . . . . ?
C29 C30 C31 C32 6.2(14) . . . . ?
N13 C31 C32 C33 0.0(8) . . . . ?
C30 C31 C32 C33 179.3(8) . . . . ?
C31 C32 C33 N14 0.0(9) . . . . ?
N17 C34 C35 C36 -0.8(9) . . . . ?
C34 C35 C36 N18 1.1(9) . . . . ?
C34 C35 C36 C37 -178.3(8) . . . . ?
N18 C36 C37 N16 1.4(9) . . . . ?
C35 C36 C37 N16 -179.2(8) . . . . ?
N18 C36 C37 C38 -179.5(8) . . . . ?
C35 C36 C37 C38 -0.2(15) . . . . ?
N16 C37 C38 C39 0.0(13) . . . . ?
C36 C37 C38 C39 -178.9(9) . . . . ?
C37 C38 C39 C40 -0.8(15) . . . . ?
C38 C39 C40 C41 1.2(15) . . . . ?
C39 C40 C41 N16 -0.8(14) . . . . ?
C39 C40 C41 C42 179.2(9) . . . . ?
N16 C41 C42 N19 -2.2(9) . . . . ?
C40 C41 C42 N19 177.8(8) . . . . ?
N16 C41 C42 C43 -179.2(8) . . . . ?
C40 C41 C42 C43 0.8(15) . . . . ?
N19 C42 C43 C44 -1.0(9) . . . . ?
C41 C42 C43 C44 176.1(8) . . . . ?
C42 C43 C44 N20 0.7(9) . . . . ?
O1 C45 C46 O2 -1.8(11) . . . . ?
O3 C45 C46 O2 -179.5(8) . . . . ?
O1 C45 C46 O4 176.1(7) . . . . ?
O3 C45 C46 O4 -1.6(10) . . . . ?
O5 C47 C48 O6 -3.2(16) . . . . ?
O7 C47 C48 O6 177.1(10) . . . . ?
O5 C47 C48 O8 -175.9(9) . . . . ?
O7 C47 C48 O8 4.4(12) . . . . ?
O9 C49 C50 O10 2.7(13) . . . . ?
O11 C49 C50 O10 -176.8(8) . . . . ?
O9 C49 C50 O12 -179.7(8) . . . . ?
O11 C49 C50 O12 0.8(12) . . . . ?
C2 C1 N1 N2 -0.9(8) . . . . ?
C1 N1 N2 C3 0.0(7) . . . . ?
C1 N1 N2 Fe1 -179.2(5) . . . . ?
C2 C3 N2 N1 0.8(7) . . . . ?
C4 C3 N2 N1 -179.4(5) . . . . ?
C2 C3 N2 Fe1 -179.7(4) . . . . ?
C4 C3 N2 Fe1 0.1(7) . . . . ?
C10 C9 N3 N4 0.4(7) . . . . ?
C8 C9 N3 N4 -179.9(5) . . . . ?
C10 C9 N3 Fe1 -174.8(5) . . . . ?
C8 C9 N3 Fe1 4.9(7) . . . . ?
C10 C11 N4 N3 -0.6(8) . . . . ?
C9 N3 N4 C11 0.2(7) . . . . ?
Fe1 N3 N4 C11 173.6(5) . . . . ?
C5 C4 N5 C8 -2.1(10) . . . . ?
C3 C4 N5 C8 179.2(6) . . . . ?
C5 C4 N5 Fe1 174.7(6) . . . . ?
C3 C4 N5 Fe1 -4.0(7) . . . . ?
C7 C8 N5 C4 2.9(11) . . . . ?
C9 C8 N5 C4 179.6(6) . . . . ?
C7 C8 N5 Fe1 -173.9(6) . . . . ?
C9 C8 N5 Fe1 2.8(8) . . . . ?
C18 C19 N6 C15 -0.4(10) . . . . ?
C20 C19 N6 C15 -179.0(6) . . . . ?
C18 C19 N6 Fe1 179.4(5) . . . . ?
C20 C19 N6 Fe1 0.8(7) . . . . ?
C16 C15 N6 C19 1.3(10) . . . . ?
C14 C15 N6 C19 180.0(6) . . . . ?
C16 C15 N6 Fe1 -178.5(5) . . . . ?
C14 C15 N6 Fe1 0.2(7) . . . . ?
C13 C12 N7 N8 -0.5(8) . . . . ?
C13 C14 N8 N7 0.4(7) . . . . ?
C15 C14 N8 N7 -179.7(5) . . . . ?
C13 C14 N8 Fe1 176.2(4) . . . . ?
C15 C14 N8 Fe1 -3.9(7) . . . . ?
C12 N7 N8 C14 0.1(7) . . . . ?
C12 N7 N8 Fe1 -174.4(5) . . . . ?
C21 C20 N9 N10 -0.8(7) . . . . ?
C19 C20 N9 N10 178.1(5) . . . . ?
C21 C20 N9 Fe1 176.4(5) . . . . ?
C19 C20 N9 Fe1 -4.6(7) . . . . ?
C21 C22 N10 N9 0.3(10) . . . . ?
C20 N9 N10 C22 0.3(8) . . . . ?
Fe1 N9 N10 C22 -176.0(5) . . . . ?
C24 C23 N11 N12 -0.4(9) . . . . ?
C24 C25 N12 N11 -0.4(7) . . . . ?
C26 C25 N12 N11 -179.8(6) . . . . ?
C24 C25 N12 Fe2 -178.4(5) . . . . ?
C26 C25 N12 Fe2 2.2(7) . . . . ?
C23 N11 N12 C25 0.5(8) . . . . ?
C23 N11 N12 Fe2 177.7(6) . . . . ?
C32 C31 N13 N14 0.0(7) . . . . ?
C30 C31 N13 N14 -179.5(5) . . . . ?
C32 C31 N13 Fe2 173.7(5) . . . . ?
C30 C31 N13 Fe2 -5.8(7) . . . . ?
C32 C33 N14 N13 0.1(9) . . . . ?
C31 N13 N14 C33 0.0(7) . . . . ?
Fe2 N13 N14 C33 -171.7(5) . . . . ?
C29 C30 N15 C26 -3.8(10) . . . . ?
C31 C30 N15 C26 177.0(6) . . . . ?
C29 C30 N15 Fe2 177.8(6) . . . . ?
C31 C30 N15 Fe2 -1.4(7) . . . . ?
C27 C26 N15 C30 3.4(10) . . . . ?
C25 C26 N15 C30 -177.9(6) . . . . ?
C27 C26 N15 Fe2 -178.2(6) . . . . ?
C25 C26 N15 Fe2 0.6(7) . . . . ?
C40 C41 N16 C37 0.1(11) . . . . ?
C42 C41 N16 C37 -180.0(6) . . . . ?
C40 C41 N16 Fe2 179.8(6) . . . . ?
C42 C41 N16 Fe2 -0.2(8) . . . . ?
C38 C37 N16 C41 0.3(11) . . . . ?
C36 C37 N16 C41 179.5(6) . . . . ?
C38 C37 N16 Fe2 -179.4(6) . . . . ?
C36 C37 N16 Fe2 -0.3(8) . . . . ?
C35 C34 N17 N18 0.2(9) . . . . ?
C34 N17 N18 C36 0.5(8) . . . . ?
C34 N17 N18 Fe2 -178.8(6) . . . . ?
C35 C36 N18 N17 -1.0(8) . . . . ?
C37 C36 N18 N17 178.6(6) . . . . ?
C35 C36 N18 Fe2 178.5(5) . . . . ?
C37 C36 N18 Fe2 -1.9(8) . . . . ?
C43 C42 N19 N20 0.9(8) . . . . ?
C41 C42 N19 N20 -176.9(6) . . . . ?
C43 C42 N19 Fe2 -178.6(5) . . . . ?
C41 C42 N19 Fe2 3.7(8) . . . . ?
C42 N19 N20 C44 -0.4(7) . . . . ?
Fe2 N19 N20 C44 178.9(5) . . . . ?
C43 C44 N20 N19 -0.2(8) . . . . ?
O1 C45 O3 Cr1 179.8(7) . . . . ?
C46 C45 O3 Cr1 -2.8(9) . . . . ?
O2 C46 O4 Cr1 -177.1(7) . . . . ?
C45 C46 O4 Cr1 5.2(8) . . . . ?
O5 C47 O7 Cr1 175.6(8) . . . . ?
C48 C47 O7 Cr1 -4.6(10) . . . . ?
O6 C48 O8 Cr1 -174.2(9) . . . . ?
C47 C48 O8 Cr1 -2.0(11) . . . . ?
O9 C49 O11 Cr1 173.0(8) . . . . ?
C50 C49 O11 Cr1 -7.6(10) . . . . ?
O10 C50 O12 Cr1 -176.2(7) . . . . ?
C49 C50 O12 Cr1 6.4(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N10 0.93 2.66 3.582(9) 170.7 3_655 yes
C2 H2 O4 0.93 2.34 3.229(9) 158.8 . yes
C5 H5 O7 0.93 2.43 3.236(10) 144.8 . yes
C7 H7 O1 0.93 2.47 3.354(10) 158.0 2_654 yes
C12 H12 N17 0.93 2.68 3.608(10) 172.3 . yes
C13 H13 O3 0.93 2.49 3.198(10) 133.2 4 yes
C18 H18 O11 0.93 2.55 3.231(9) 130.7 3_654 yes
C22 H22 N20 0.93 2.57 3.429(10) 154.2 1_565 yes
C27 H27 O15^a 0.93 2.64 3.361(18) 134.7 4_545 yes
C27 H27 O15'^b 0.93 2.47 3.34(3) 154.6 4_545 yes
C33 H33 N4 0.93 2.64 3.546(10) 165.4 . yes
C35 H35 O15'^b 0.93 2.65 3.47(4) 147.9 . yes
N1 H1A O18 0.86 1.85 2.701(9) 172.6 4 yes
N4 H4 O2 0.86 1.85 2.698(8) 167.6 3_654 yes
N7 H7A O17 0.86 1.84 2.697(10) 175.3 . yes
N10 H10A O20 0.86 1.87 2.708(10) 165.9 2_654 yes
N11 H11A O5 0.86 2.41 3.104(12) 138.5 1_545 yes
N14 H14 O9 0.86 1.90 2.737(9) 165.0 2_654 yes
N14 H14 O10 0.86 2.64 3.161(9) 120.1 2_654 yes
N17 H17A O10 0.86 1.98 2.691(8) 139.9 4 yes
N20 H20 O19 0.86 1.89 2.747(10) 176.2 3_644 yes
O17 H17C O21 0.86(4) 1.98(4) 2.818(12) 167(9) . yes
O17 H17D O9 0.84(4) 2.04(4) 2.843(10) 160(9) 2_654 yes
O18 H18A O13^a 0.84(4) 2.41(7) 3.128(16) 144(8) . yes
O18 H18A O14'^b 0.84(4) 2.05(8) 2.80(3) 149(11) . yes
O18 H18A Cl1'^b 0.84(4) 2.91(7) 3.67(3) 152(9) . yes
O18 H18B O1 0.88(4) 2.03(6) 2.827(9) 151(10) . yes
O19 H19A O6 0.84(4) 1.97(8) 2.683(12) 141(10) . yes
O19 H19B O14^a 0.86(4) 2.63(6) 3.43(2) 155(10) 1_565 yes
O19 H19B O15^a 0.86(4) 2.49(8) 3.173(17) 137(8) 1_565 yes
O19 H19B O16'^b 0.86(4) 2.35(9) 3.04(3) 137(10) 1_565 yes
O20 H20A O16^a 0.86(4) 2.32(8) 3.018(18) 138(10) . yes
O20 H20A O14'^b 0.86(4) 2.07(7) 2.89(4) 157(10) . yes
O20 H20A Cl1'^b 0.86(4) 2.91(7) 3.71(3) 155(10) . yes
O20 H20B O5 0.85(4) 1.98(5) 2.771(11) 156(11) 2_655 yes
O21 H21A O13^a 0.90(4) 2.44(6) 3.31(2) 161(12) . yes
O21 H21A O13'^b 0.90(4) 2.14(11) 2.79(3) 128(10) . yes
O21 H21B O2 0.85(4) 2.44(10) 3.057(11) 130(11) . yes
C1 H1 N10 0.93 2.66 3.582(9) 170.7 3_655 yes
C2 H2 O4 0.93 2.34 3.229(9) 158.8 . yes
C5 H5 O7 0.93 2.43 3.236(10) 144.8 . yes
C7 H7 O1 0.93 2.47 3.354(10) 158.0 2_654 yes
C12 H12 N17 0.93 2.68 3.608(10) 172.3 . yes
C13 H13 O3 0.93 2.49 3.198(10) 133.2 4 yes
C18 H18 O11 0.93 2.55 3.231(9) 130.7 3_654 yes
C22 H22 N20 0.93 2.57 3.429(10) 154.2 1_565 yes
C27 H27 O15^a 0.93 2.64 3.361(18) 134.7 4_545 yes
C27 H27 O15'^b 0.93 2.47 3.34(3) 154.6 4_545 yes
C33 H33 N4 0.93 2.64 3.546(10) 165.4 . yes
C35 H35 O15'^b 0.93 2.65 3.47(4) 147.9 . yes
N1 H1A O18 0.86 1.85 2.701(9) 172.6 4 yes
N4 H4 O2 0.86 1.85 2.698(8) 167.6 3_654 yes
N7 H7A O17 0.86 1.84 2.697(10) 175.3 . yes
N10 H10A O20 0.86 1.87 2.708(10) 165.9 2_654 yes
N11 H11A O5 0.86 2.41 3.104(12) 138.5 1_545 yes
N14 H14 O9 0.86 1.90 2.737(9) 165.0 2_654 yes
N14 H14 O10 0.86 2.64 3.161(9) 120.1 2_654 yes
N17 H17A O10 0.86 1.98 2.691(8) 139.9 4 yes
N20 H20 O19 0.86 1.89 2.747(10) 176.2 3_644 yes
O17 H17C O21 0.86(4) 1.98(4) 2.818(12) 167(9) . yes
O17 H17D O9 0.84(4) 2.04(4) 2.843(10) 160(9) 2_654 yes
O18 H18A O13^a 0.84(4) 2.41(7) 3.128(16) 144(8) . yes
O18 H18A O14'^b 0.84(4) 2.05(8) 2.80(3) 149(11) . yes
O18 H18A Cl1'^b 0.84(4) 2.91(7) 3.67(3) 152(9) . yes
O18 H18B O1 0.88(4) 2.03(6) 2.827(9) 151(10) . yes
O19 H19A O6 0.84(4) 1.97(8) 2.683(12) 141(10) . yes
O19 H19B O14^a 0.86(4) 2.63(6) 3.43(2) 155(10) 1_565 yes
O19 H19B O15^a 0.86(4) 2.49(8) 3.173(17) 137(8) 1_565 yes
O19 H19B O16'^b 0.86(4) 2.35(9) 3.04(3) 137(10) 1_565 yes
O20 H20A O16^a 0.86(4) 2.32(8) 3.018(18) 138(10) . yes
O20 H20A O14'^b 0.86(4) 2.07(7) 2.89(4) 157(10) . yes
O20 H20A Cl1'^b 0.86(4) 2.91(7) 3.71(3) 155(10) . yes
O20 H20B O5 0.85(4) 1.98(5) 2.771(11) 156(11) 2_655 yes
O21 H21A O13^a 0.90(4) 2.44(6) 3.31(2) 161(12) . yes
O21 H21A O13'^b 0.90(4) 2.14(11) 2.79(3) 128(10) . yes
O21 H21B O2 0.85(4) 2.44(10) 3.057(11) 130(11) . yes

_refine_diff_density_max         1.271
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.061

