# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2283565'
loop_
_audit_author_name
_audit_author_address
'Prem Lama'
;Indian Institute of Petroleum (IIP) Dehradun
India
;
_audit_update_record             
;
2023-07-21 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
_audit_creation_date             2022-12-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C63 H42 Fe2 N6 O9, C H Cl3, C H Cl2.85, 0.15(Cl)'
_chemical_formula_sum            'C65 H44 Cl6 Fe2 N6 O9'
_chemical_formula_weight         1377.46
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   23.2460(12)
_cell_length_b                   13.2054(7)
_cell_length_c                   19.6226(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.358(2)
_cell_angle_gamma                90
_cell_volume                     5905.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       colorless
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.6157
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52543
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.117
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-III photon detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8627
_reflns_number_total             10810
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    ?
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         10810
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0797
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0792P)²+26.0279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Cl6A(0.85) Cl6B(0.15)
2.a Ternary CH refined with riding coordinates:
 C64(H64), C65(H65)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
  C33(H33), C34(H34), C35(H35), C39(H39), C40(H40), C41(H41), C44(H44),
 C45(H45), C47(H47), C48(H48), C49(H49), C54(H54), C55(H55), C56(H56), C60(H60),
  C61(H61), C62(H62)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C42(H42A,H42B,H42C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.70906(3) 0.47403(6) 0.59561(4) 0.02622(19) Uani 1 1 d . . . . .
Fe2 Fe 0.78571(3) 0.49906(6) 0.78528(4) 0.02743(19) Uani 1 1 d . . . . .
Cl1 Cl 0.88607(8) 0.41380(13) 0.98063(8) 0.0520(4) Uani 1 1 d . . . . .
Cl2 Cl 0.82292(11) 0.57509(15) 1.03353(10) 0.0748(6) Uani 1 1 d . . . . .
Cl3 Cl 0.93452(9) 0.61316(17) 0.99318(11) 0.0774(6) Uani 1 1 d . . . . .
Cl4 Cl 0.31144(13) 0.5012(2) 0.66744(16) 0.1002(8) Uani 1 1 d . . . . .
Cl5 Cl 0.38109(13) 0.6511(2) 0.61417(15) 0.1070(9) Uani 1 1 d . . . . .
Cl6A Cl 0.42454(14) 0.4519(3) 0.6323(2) 0.1016(10) Uani 0.85 1 d . . P A 1
O1 O 0.74203(16) 0.4071(3) 0.52439(19) 0.0354(9) Uani 1 1 d . . . . .
O2 O 0.80162(17) 0.6310(3) 0.82838(18) 0.0348(9) Uani 1 1 d . . . . .
O3 O 0.8155(2) 0.7685(3) 0.92378(19) 0.0460(11) Uani 1 1 d . . . . .
O4 O 0.86504(16) 0.4575(3) 0.81982(19) 0.0362(9) Uani 1 1 d . . . . .
O5 O 0.63488(15) 0.4083(3) 0.5712(2) 0.0392(9) Uani 1 1 d . . . . .
O6 O 0.52658(17) 0.3856(4) 0.5105(3) 0.0571(13) Uani 1 1 d . . . . .
O7 O 0.76051(17) 0.4399(3) 0.86464(19) 0.0371(9) Uani 1 1 d . . . . .
O8 O 0.68628(16) 0.5940(3) 0.54147(19) 0.0348(9) Uani 1 1 d . . . . .
O9 O 0.6773(2) 0.7171(3) 0.4372(2) 0.0483(11) Uani 1 1 d . . . . .
N1 N 0.79744(18) 0.5194(3) 0.6315(2) 0.0275(9) Uani 1 1 d . . . . .
N2 N 0.80337(17) 0.5781(3) 0.6936(2) 0.0253(9) Uani 1 1 d . . . . .
N3 N 0.78131(17) 0.3658(3) 0.7246(2) 0.0275(9) Uani 1 1 d . . . . .
N4 N 0.72645(18) 0.3576(3) 0.6768(2) 0.0274(9) Uani 1 1 d . . . . .
N5 N 0.69612(18) 0.5225(3) 0.7490(2) 0.0290(9) Uani 1 1 d . . . . .
N6 N 0.68537(17) 0.5649(3) 0.6813(2) 0.0306(10) Uani 1 1 d . . . . .
C1 C 0.7932(2) 0.3940(4) 0.5099(3) 0.0306(11) Uani 1 1 d . . . . .
C2 C 0.7953(3) 0.3414(4) 0.4464(3) 0.0426(14) Uani 1 1 d . . . . .
H2 H 0.759796 0.321364 0.416627 0.051 Uiso 1 1 calc R U . . .
C3 C 0.8472(3) 0.3199(5) 0.4283(3) 0.0498(17) Uani 1 1 d . . . . .
H3 H 0.847607 0.285217 0.386024 0.060 Uiso 1 1 calc R U . . .
C4 C 0.9008(3) 0.3485(4) 0.4716(4) 0.0467(16) Uani 1 1 d . . . . .
C5 C 0.9552(4) 0.3232(5) 0.4537(5) 0.067(2) Uani 1 1 d . . . . .
H5 H 0.955719 0.288952 0.411232 0.080 Uiso 1 1 calc R U . . .
C6 C 1.0066(4) 0.3475(6) 0.4965(5) 0.071(3) Uani 1 1 d . . . . .
H6 H 1.042658 0.328405 0.484324 0.086 Uiso 1 1 calc R U . . .
C7 C 1.0072(3) 0.3998(5) 0.5579(4) 0.0577(19) Uani 1 1 d . . . . .
H7 H 1.043584 0.416477 0.587119 0.069 Uiso 1 1 calc R U . . .
C8 C 0.9546(2) 0.4282(4) 0.5773(4) 0.0422(15) Uani 1 1 d . . . . .
C9 C 0.9003(2) 0.4013(4) 0.5336(3) 0.0358(13) Uani 1 1 d . . . . .
C10 C 0.8458(2) 0.4277(4) 0.5525(3) 0.0300(11) Uani 1 1 d . . . . .
C11 C 0.8469(2) 0.4889(4) 0.6141(3) 0.0262(11) Uani 1 1 d . . . . .
C12 C 0.9033(2) 0.5159(4) 0.6556(3) 0.0327(12) Uani 1 1 d . . . . .
H12 H 0.904916 0.556068 0.696086 0.039 Uiso 1 1 calc R U . . .
C13 C 0.9536(2) 0.4850(4) 0.6378(3) 0.0375(13) Uani 1 1 d . . . . .
H13 H 0.989806 0.502295 0.667229 0.045 Uiso 1 1 calc R U . . .
C14 C 0.8084(2) 0.6739(4) 0.6855(3) 0.0274(11) Uani 1 1 d . . . . .
H14 H 0.810043 0.697059 0.640085 0.033 Uiso 1 1 calc R U . . .
C15 C 0.8117(2) 0.7494(4) 0.7391(3) 0.0309(12) Uani 1 1 d . . . . .
C16 C 0.8097(2) 0.7228(4) 0.8082(3) 0.0311(12) Uani 1 1 d . . . . .
C17 C 0.8179(3) 0.8019(4) 0.8585(3) 0.0366(13) Uani 1 1 d . . . . .
C18 C 0.8263(3) 0.8995(5) 0.8400(3) 0.0442(14) Uani 1 1 d . . . . .
H18 H 0.831790 0.950967 0.874445 0.053 Uiso 1 1 calc R U . . .
C19 C 0.8270(3) 0.9248(5) 0.7711(3) 0.0492(16) Uani 1 1 d . . . . .
H19 H 0.832419 0.993196 0.758758 0.059 Uiso 1 1 calc R U . . .
C20 C 0.8199(3) 0.8507(4) 0.7212(3) 0.0411(14) Uani 1 1 d . . . . .
H20 H 0.820437 0.867947 0.674326 0.049 Uiso 1 1 calc R U . . .
C21 C 0.8171(3) 0.8445(5) 0.9764(3) 0.0507(17) Uani 1 1 d . . . . .
H21A H 0.854775 0.880312 0.983390 0.076 Uiso 1 1 calc R U . . .
H21B H 0.812647 0.812342 1.020089 0.076 Uiso 1 1 calc R U . . .
H21C H 0.785085 0.892840 0.961775 0.076 Uiso 1 1 calc R U . . .
C22 C 0.9006(2) 0.3931(4) 0.8017(3) 0.0311(12) Uani 1 1 d . . . . .
C23 C 0.9610(2) 0.3998(5) 0.8357(3) 0.0358(13) Uani 1 1 d . . . . .
H23 H 0.971311 0.444064 0.874310 0.043 Uiso 1 1 calc R U . . .
C24 C 1.0031(3) 0.3463(5) 0.8153(3) 0.0407(14) Uani 1 1 d . . . . .
H24 H 1.042866 0.355741 0.837736 0.049 Uiso 1 1 calc R U . . .
C25 C 0.9891(2) 0.2757(5) 0.7605(3) 0.0377(13) Uani 1 1 d . . . . .
C26 C 1.0330(3) 0.2244(5) 0.7353(4) 0.0527(17) Uani 1 1 d . . . . .
H26 H 1.072949 0.238036 0.755161 0.063 Uiso 1 1 calc R U . . .
C27 C 1.0203(3) 0.1558(6) 0.6832(4) 0.0578(19) Uani 1 1 d . . . . .
H27 H 1.050961 0.122859 0.666085 0.069 Uiso 1 1 calc R U . . .
C28 C 0.9617(3) 0.1340(5) 0.6549(3) 0.0536(18) Uani 1 1 d . . . . .
H28 H 0.952635 0.082618 0.620618 0.064 Uiso 1 1 calc R U . . .
C29 C 0.9161(3) 0.1865(5) 0.6763(3) 0.0415(14) Uani 1 1 d . . . . .
C30 C 0.9292(2) 0.2603(4) 0.7295(3) 0.0319(12) Uani 1 1 d . . . . .
C31 C 0.8839(2) 0.3191(4) 0.7500(2) 0.0249(10) Uani 1 1 d . . . . .
C32 C 0.8239(2) 0.3059(4) 0.7120(3) 0.0289(11) Uani 1 1 d . . . . .
C33 C 0.8121(2) 0.2273(4) 0.6603(3) 0.0337(12) Uani 1 1 d . . . . .
H33 H 0.772856 0.214937 0.636942 0.040 Uiso 1 1 calc R U . . .
C34 C 0.8562(3) 0.1714(4) 0.6447(3) 0.0409(14) Uani 1 1 d . . . . .
H34 H 0.846801 0.119174 0.611052 0.049 Uiso 1 1 calc R U . . .
C35 C 0.6877(2) 0.3000(4) 0.6960(3) 0.0320(12) Uani 1 1 d . . . . .
H35 H 0.699908 0.261259 0.737100 0.038 Uiso 1 1 calc R U . . .
C36 C 0.6281(2) 0.2893(4) 0.6607(3) 0.0332(12) Uani 1 1 d . . . . .
C37 C 0.6043(2) 0.3434(4) 0.6003(3) 0.0309(12) Uani 1 1 d . . . . .
C38 C 0.5441(2) 0.3302(5) 0.5693(3) 0.0420(14) Uani 1 1 d . . . . .
C39 C 0.5099(3) 0.2662(6) 0.5982(4) 0.0540(18) Uani 1 1 d . . . . .
H39 H 0.469790 0.257329 0.576925 0.065 Uiso 1 1 calc R U . . .
C40 C 0.5334(3) 0.2134(6) 0.6592(4) 0.064(2) Uani 1 1 d . . . . .
H40 H 0.508808 0.170306 0.679713 0.077 Uiso 1 1 calc R U . . .
C41 C 0.5916(3) 0.2230(5) 0.6899(4) 0.0524(17) Uani 1 1 d . . . . .
H41 H 0.607277 0.185270 0.730538 0.063 Uiso 1 1 calc R U . . .
C42 C 0.4677(3) 0.3697(7) 0.4728(5) 0.080(3) Uani 1 1 d . . . . .
H42A H 0.462062 0.297880 0.460866 0.120 Uiso 1 1 calc R U . . .
H42B H 0.461082 0.410258 0.430133 0.120 Uiso 1 1 calc R U . . .
H42C H 0.439813 0.390242 0.501719 0.120 Uiso 1 1 calc R U . . .
C43 C 0.7114(3) 0.4261(4) 0.8845(3) 0.0371(13) Uani 1 1 d . . . . .
C44 C 0.7146(3) 0.3823(4) 0.9527(3) 0.0377(13) Uani 1 1 d . . . . .
H44 H 0.751831 0.363759 0.979237 0.045 Uiso 1 1 calc R U . . .
C45 C 0.6670(3) 0.3673(5) 0.9793(3) 0.0497(16) Uani 1 1 d . . . . .
H45 H 0.670824 0.338664 1.024358 0.060 Uiso 1 1 calc R U . . .
C46 C 0.6102(3) 0.3937(5) 0.9409(4) 0.0466(15) Uani 1 1 d . . . . .
C47 C 0.5606(4) 0.3823(6) 0.9703(4) 0.064(2) Uani 1 1 d . . . . .
H47 H 0.564661 0.357989 1.016548 0.077 Uiso 1 1 calc R U . . .
C48 C 0.5057(3) 0.4060(6) 0.9325(5) 0.070(2) Uani 1 1 d . . . . .
H48 H 0.471871 0.397099 0.952253 0.084 Uiso 1 1 calc R U . . .
C49 C 0.5005(3) 0.4426(6) 0.8661(4) 0.065(2) Uani 1 1 d . . . . .
H49 H 0.462585 0.458764 0.840279 0.078 Uiso 1 1 calc R U . . .
C50 C 0.5493(3) 0.4568(5) 0.8352(4) 0.0503(16) Uani 1 1 d . . . . .
C51 C 0.6054(3) 0.4341(5) 0.8733(3) 0.0438(15) Uani 1 1 d . . . . .
C52 C 0.6570(2) 0.4499(4) 0.8438(3) 0.0326(12) Uani 1 1 d . . . . .
C53 C 0.6494(2) 0.4966(4) 0.7748(3) 0.0326(12) Uani 1 1 d . . . . .
C54 C 0.5912(2) 0.5136(5) 0.7373(3) 0.0403(14) Uani 1 1 d . . . . .
H54 H 0.585459 0.538004 0.690935 0.048 Uiso 1 1 calc R U . . .
C55 C 0.5439(3) 0.4956(5) 0.7664(4) 0.0464(15) Uani 1 1 d . . . . .
H55 H 0.505842 0.509229 0.740009 0.056 Uiso 1 1 calc R U . . .
C56 C 0.6745(2) 0.6614(4) 0.6789(3) 0.0321(12) Uani 1 1 d . . . . .
H56 H 0.669159 0.692474 0.720865 0.039 Uiso 1 1 calc R U . . .
C57 C 0.6696(2) 0.7252(4) 0.6196(3) 0.0342(12) Uani 1 1 d . . . . .
C58 C 0.6761(2) 0.6889(4) 0.5544(3) 0.0337(13) Uani 1 1 d . . . . .
C59 C 0.6712(2) 0.7597(5) 0.4979(3) 0.0392(13) Uani 1 1 d . . . . .
C60 C 0.6608(3) 0.8607(5) 0.5078(3) 0.0457(15) Uani 1 1 d . . . . .
H60 H 0.657235 0.907046 0.470162 0.055 Uiso 1 1 calc R U . . .
C61 C 0.6556(3) 0.8948(5) 0.5745(4) 0.0519(17) Uani 1 1 d . . . . .
H61 H 0.648973 0.964776 0.581252 0.062 Uiso 1 1 calc R U . . .
C62 C 0.6598(3) 0.8307(5) 0.6291(3) 0.0447(15) Uani 1 1 d . . . . .
H62 H 0.656291 0.855721 0.673495 0.054 Uiso 1 1 calc R U . . .
C63 C 0.6734(4) 0.7825(6) 0.3783(4) 0.071(2) Uani 1 1 d . . . . .
H63A H 0.636602 0.820829 0.371678 0.106 Uiso 1 1 calc R U . . .
H63B H 0.674230 0.741780 0.336739 0.106 Uiso 1 1 calc R U . . .
H63C H 0.706620 0.829535 0.386111 0.106 Uiso 1 1 calc R U . . .
C64 C 0.8698(3) 0.5440(5) 0.9756(3) 0.0482(16) Uani 1 1 d . . . . .
H64 H 0.848948 0.559949 0.927229 0.058 Uiso 1 1 calc R U . . .
C65 C 0.3649(5) 0.5222(8) 0.6119(5) 0.099(4) Uani 1 1 d . . . . .
H65 H 0.345509 0.504902 0.563185 0.119 Uiso 1 1 calc R U . A 1
Cl6B Cl 0.4077(7) 0.385(2) 0.6837(12) 0.124(8) Uani 0.15 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.935(4) . ?
Fe1 O5 1.906(4) . ?
Fe1 O8 1.923(4) . ?
Fe1 N1 2.123(4) . ?
Fe1 N4 2.194(4) . ?
Fe1 N6 2.222(4) . ?
Fe2 O2 1.940(4) . ?
Fe2 O4 1.916(4) . ?
Fe2 O7 1.933(4) . ?
Fe2 N2 2.188(4) . ?
Fe2 N3 2.115(4) . ?
Fe2 N5 2.087(4) . ?
Cl1 C64 1.760(7) . ?
Cl2 C64 1.770(7) . ?
Cl3 C64 1.735(7) . ?
Cl4 C65 1.829(12) . ?
Cl5 C65 1.741(12) . ?
Cl6A C65 1.651(10) . ?
O1 C1 1.288(6) . ?
O2 C16 1.300(6) . ?
O3 C17 1.366(7) . ?
O3 C21 1.436(7) . ?
O4 C22 1.283(6) . ?
O5 C37 1.313(6) . ?
O6 C38 1.359(8) . ?
O6 C42 1.437(7) . ?
O7 C43 1.289(7) . ?
O8 C58 1.309(7) . ?
O9 C59 1.349(7) . ?
O9 C63 1.432(7) . ?
N1 N2 1.428(6) . ?
N1 C11 1.324(6) . ?
N2 C14 1.283(7) . ?
N3 N4 1.431(6) . ?
N3 C32 1.329(7) . ?
N4 C35 1.290(7) . ?
N5 N6 1.416(6) . ?
N5 C53 1.331(7) . ?
N6 C56 1.298(7) . ?
C1 C2 1.436(8) . ?
C1 C10 1.411(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.351(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(10) . ?
C4 C5 1.418(9) . ?
C4 C9 1.404(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.357(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.401(8) . ?
C8 C9 1.425(9) . ?
C8 C13 1.409(9) . ?
C9 C10 1.431(7) . ?
C10 C11 1.451(7) . ?
C11 C12 1.445(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.348(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.440(7) . ?
C15 C16 1.412(7) . ?
C15 C20 1.405(8) . ?
C16 C17 1.423(8) . ?
C17 C18 1.364(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(9) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.434(7) . ?
C22 C31 1.407(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.332(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.412(8) . ?
C25 C26 1.395(9) . ?
C25 C30 1.421(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.354(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.399(8) . ?
C29 C30 1.416(8) . ?
C29 C34 1.422(8) . ?
C30 C31 1.429(7) . ?
C31 C32 1.454(7) . ?
C32 C33 1.440(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.347(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.429(7) . ?
C36 C37 1.400(8) . ?
C36 C41 1.417(8) . ?
C37 C38 1.422(7) . ?
C38 C39 1.360(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.402(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(9) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.447(8) . ?
C43 C52 1.391(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.327(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.429(9) . ?
C46 C47 1.395(9) . ?
C46 C51 1.415(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(11) . ?
C48 H48 0.9500 . ?
C48 C49 1.373(11) . ?
C49 H49 0.9500 . ?
C49 C50 1.400(9) . ?
C50 C51 1.403(9) . ?
C50 C55 1.426(9) . ?
C51 C52 1.445(8) . ?
C52 C53 1.466(8) . ?
C53 C54 1.425(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.357(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.423(8) . ?
C57 C58 1.402(8) . ?
C57 C62 1.431(9) . ?
C58 C59 1.436(8) . ?
C59 C60 1.377(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.411(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.354(9) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 1.0000 . ?
C65 H65 1.0000 . ?

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 Fe1 N1 82.71(15) . . ?
O1 Fe1 N4 99.33(16) . . ?
O1 Fe1 N6 170.38(16) . . ?
O5 Fe1 O1 94.49(17) . . ?
O5 Fe1 O8 95.72(16) . . ?
O5 Fe1 N1 168.74(17) . . ?
O5 Fe1 N4 83.75(16) . . ?
O5 Fe1 N6 95.11(17) . . ?
O8 Fe1 O1 94.73(17) . . ?
O8 Fe1 N1 95.38(16) . . ?
O8 Fe1 N4 165.94(16) . . ?
O8 Fe1 N6 83.73(17) . . ?
N1 Fe1 N4 85.94(16) . . ?
N1 Fe1 N6 87.97(15) . . ?
N4 Fe1 N6 82.32(16) . . ?
O2 Fe2 N2 83.09(15) . . ?
O2 Fe2 N3 167.45(16) . . ?
O2 Fe2 N5 96.14(17) . . ?
O4 Fe2 O2 90.90(16) . . ?
O4 Fe2 O7 91.29(16) . . ?
O4 Fe2 N2 95.98(16) . . ?
O4 Fe2 N3 84.09(16) . . ?
O4 Fe2 N5 171.76(17) . . ?
O7 Fe2 O2 94.24(16) . . ?
O7 Fe2 N2 172.28(16) . . ?
O7 Fe2 N3 97.37(17) . . ?
O7 Fe2 N5 83.96(16) . . ?
N3 Fe2 N2 85.99(16) . . ?
N5 Fe2 N2 89.11(16) . . ?
N5 Fe2 N3 89.83(16) . . ?
C1 O1 Fe1 137.4(3) . . ?
C16 O2 Fe2 137.0(3) . . ?
C17 O3 C21 116.7(5) . . ?
C22 O4 Fe2 136.0(3) . . ?
C37 O5 Fe1 136.8(3) . . ?
C38 O6 C42 117.0(5) . . ?
C43 O7 Fe2 136.6(4) . . ?
C58 O8 Fe1 136.3(3) . . ?
C59 O9 C63 117.5(5) . . ?
N2 N1 Fe1 111.1(3) . . ?
C11 N1 Fe1 131.4(3) . . ?
C11 N1 N2 116.2(4) . . ?
N1 N2 Fe2 116.1(3) . . ?
C14 N2 Fe2 127.4(3) . . ?
C14 N2 N1 115.2(4) . . ?
N4 N3 Fe2 111.7(3) . . ?
C32 N3 Fe2 130.1(3) . . ?
C32 N3 N4 115.7(4) . . ?
N3 N4 Fe1 115.8(3) . . ?
C35 N4 Fe1 125.9(4) . . ?
C35 N4 N3 115.9(4) . . ?
N6 N5 Fe2 111.0(3) . . ?
C53 N5 Fe2 131.7(4) . . ?
C53 N5 N6 116.9(4) . . ?
N5 N6 Fe1 118.1(3) . . ?
C56 N6 Fe1 125.3(4) . . ?
C56 N6 N5 114.8(4) . . ?
O1 C1 C2 116.6(5) . . ?
O1 C1 C10 123.8(5) . . ?
C10 C1 C2 119.5(5) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(6) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(6) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 120.8(6) . . ?
C9 C4 C3 119.7(5) . . ?
C9 C4 C5 119.4(7) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(7) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.9(7) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(7) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 119.1(6) . . ?
C7 C8 C13 122.1(6) . . ?
C13 C8 C9 118.7(5) . . ?
C4 C9 C8 119.2(5) . . ?
C4 C9 C10 120.3(6) . . ?
C8 C9 C10 120.5(5) . . ?
C1 C10 C9 118.5(5) . . ?
C1 C10 C11 122.7(4) . . ?
C9 C10 C11 118.8(5) . . ?
N1 C11 C10 120.7(4) . . ?
N1 C11 C12 121.2(5) . . ?
C12 C11 C10 118.1(5) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 H13 118.7 . . ?
C12 C13 C8 122.6(5) . . ?
C12 C13 H13 118.7 . . ?
N2 C14 H14 117.1 . . ?
N2 C14 C15 125.9(5) . . ?
C15 C14 H14 117.1 . . ?
C16 C15 C14 121.5(5) . . ?
C20 C15 C14 117.9(5) . . ?
C20 C15 C16 120.5(5) . . ?
O2 C16 C15 123.9(5) . . ?
O2 C16 C17 118.7(5) . . ?
C15 C16 C17 117.3(5) . . ?
O3 C17 C16 112.9(5) . . ?
C18 C17 O3 126.1(5) . . ?
C18 C17 C16 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(6) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(6) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.3(5) . . ?
C19 C20 H20 119.8 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 C23 117.0(5) . . ?
O4 C22 C31 124.0(5) . . ?
C31 C22 C23 119.0(5) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.6(5) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C30 118.8(5) . . ?
C26 C25 C24 121.0(5) . . ?
C26 C25 C30 120.2(6) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(6) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(6) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(6) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 119.7(5) . . ?
C28 C29 C34 122.3(5) . . ?
C30 C29 C34 117.9(5) . . ?
C25 C30 C31 121.1(5) . . ?
C29 C30 C25 117.7(5) . . ?
C29 C30 C31 121.2(5) . . ?
C22 C31 C30 117.8(5) . . ?
C22 C31 C32 123.6(5) . . ?
C30 C31 C32 118.4(5) . . ?
N3 C32 C31 120.5(5) . . ?
N3 C32 C33 120.9(5) . . ?
C33 C32 C31 118.6(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 118.4 . . ?
C33 C34 C29 123.2(5) . . ?
C33 C34 H34 118.4 . . ?
N4 C35 H35 117.2 . . ?
N4 C35 C36 125.6(5) . . ?
C36 C35 H35 117.2 . . ?
C37 C36 C35 122.9(5) . . ?
C37 C36 C41 119.2(5) . . ?
C41 C36 C35 117.8(5) . . ?
O5 C37 C36 122.9(5) . . ?
O5 C37 C38 117.7(5) . . ?
C36 C37 C38 119.5(5) . . ?
O6 C38 C37 113.8(5) . . ?
O6 C38 C39 125.9(5) . . ?
C39 C38 C37 120.3(6) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.3(6) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 120.9(6) . . ?
C41 C40 H40 119.5 . . ?
C36 C41 H41 120.1 . . ?
C40 C41 C36 119.8(6) . . ?
C40 C41 H41 120.1 . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7 C43 C44 116.6(5) . . ?
O7 C43 C52 123.6(5) . . ?
C52 C43 C44 119.8(5) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 C43 121.9(6) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.8(6) . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 120.7(6) . . ?
C47 C46 C51 120.6(6) . . ?
C51 C46 C45 118.7(6) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(7) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.3(7) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 119.0 . . ?
C48 C49 C50 122.1(7) . . ?
C50 C49 H49 119.0 . . ?
C49 C50 C51 119.2(7) . . ?
C49 C50 C55 122.1(6) . . ?
C51 C50 C55 118.7(6) . . ?
C46 C51 C52 120.8(6) . . ?
C50 C51 C46 118.3(6) . . ?
C50 C51 C52 121.0(6) . . ?
C43 C52 C51 118.0(5) . . ?
C43 C52 C53 123.7(5) . . ?
C51 C52 C53 118.1(5) . . ?
N5 C53 C52 120.1(5) . . ?
N5 C53 C54 121.7(5) . . ?
C54 C53 C52 118.2(5) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.4(6) . . ?
C55 C54 H54 119.3 . . ?
C50 C55 H55 118.9 . . ?
C54 C55 C50 122.3(6) . . ?
C54 C55 H55 118.9 . . ?
N6 C56 H56 116.8 . . ?
N6 C56 C57 126.5(5) . . ?
C57 C56 H56 116.8 . . ?
C56 C57 C62 117.3(5) . . ?
C58 C57 C56 122.6(5) . . ?
C58 C57 C62 120.1(5) . . ?
O8 C58 C57 124.0(5) . . ?
O8 C58 C59 117.6(5) . . ?
C57 C58 C59 118.4(5) . . ?
O9 C59 C58 113.8(5) . . ?
O9 C59 C60 125.4(5) . . ?
C60 C59 C58 120.8(6) . . ?
C59 C60 H60 120.4 . . ?
C59 C60 C61 119.3(6) . . ?
C61 C60 H60 120.4 . . ?
C60 C61 H61 119.1 . . ?
C62 C61 C60 121.9(6) . . ?
C62 C61 H61 119.1 . . ?
C57 C62 H62 120.2 . . ?
C61 C62 C57 119.6(6) . . ?
C61 C62 H62 120.2 . . ?
O9 C63 H63A 109.5 . . ?
O9 C63 H63B 109.5 . . ?
O9 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Cl1 C64 Cl2 110.1(4) . . ?
Cl1 C64 H64 108.5 . . ?
Cl2 C64 H64 108.5 . . ?
Cl3 C64 Cl1 109.5(4) . . ?
Cl3 C64 Cl2 111.7(4) . . ?
Cl3 C64 H64 108.5 . . ?
Cl4 C65 H65 107.6 . . ?
Cl5 C65 Cl4 107.6(5) . . ?
Cl5 C65 H65 107.6 . . ?
Cl6A C65 Cl4 114.0(6) . . ?
Cl6A C65 Cl5 112.2(7) . . ?
Cl6A C65 H65 107.6 . . ?

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
Fe1 O1 C1 C2 -176.4(4) . . . . ?
Fe1 O1 C1 C10 4.0(9) . . . . ?
Fe1 O5 C37 C36 -12.0(9) . . . . ?
Fe1 O5 C37 C38 166.6(4) . . . . ?
Fe1 O8 C58 C57 -12.5(8) . . . . ?
Fe1 O8 C58 C59 167.7(4) . . . . ?
Fe1 N1 N2 Fe2 65.5(3) . . . . ?
Fe1 N1 N2 C14 -103.0(4) . . . . ?
Fe1 N1 C11 C10 13.2(7) . . . . ?
Fe1 N1 C11 C12 -167.1(4) . . . . ?
Fe1 N4 C35 C36 10.9(7) . . . . ?
Fe1 N6 C56 C57 6.8(7) . . . . ?
Fe2 O2 C16 C15 -3.9(9) . . . . ?
Fe2 O2 C16 C17 177.1(4) . . . . ?
Fe2 O4 C22 C23 168.4(4) . . . . ?
Fe2 O4 C22 C31 -10.1(8) . . . . ?
Fe2 O7 C43 C44 -176.0(4) . . . . ?
Fe2 O7 C43 C52 4.7(9) . . . . ?
Fe2 N2 C14 C15 9.5(7) . . . . ?
Fe2 N3 N4 Fe1 64.9(3) . . . . ?
Fe2 N3 N4 C35 -98.6(4) . . . . ?
Fe2 N3 C32 C31 9.2(7) . . . . ?
Fe2 N3 C32 C33 -170.1(4) . . . . ?
Fe2 N5 N6 Fe1 63.3(4) . . . . ?
Fe2 N5 N6 C56 -102.5(4) . . . . ?
Fe2 N5 C53 C52 6.0(8) . . . . ?
Fe2 N5 C53 C54 -174.5(4) . . . . ?
O1 C1 C2 C3 -176.9(5) . . . . ?
O1 C1 C10 C9 175.0(5) . . . . ?
O1 C1 C10 C11 -5.8(8) . . . . ?
O2 C16 C17 O3 -0.5(7) . . . . ?
O2 C16 C17 C18 -179.8(5) . . . . ?
O3 C17 C18 C19 -179.0(6) . . . . ?
O4 C22 C23 C24 -171.1(5) . . . . ?
O4 C22 C31 C30 172.9(5) . . . . ?
O4 C22 C31 C32 -1.3(8) . . . . ?
O5 C37 C38 O6 2.3(8) . . . . ?
O5 C37 C38 C39 -178.1(6) . . . . ?
O6 C38 C39 C40 -179.9(7) . . . . ?
O7 C43 C44 C45 178.1(6) . . . . ?
O7 C43 C52 C51 -177.8(5) . . . . ?
O7 C43 C52 C53 -2.1(9) . . . . ?
O8 C58 C59 O9 0.7(7) . . . . ?
O8 C58 C59 C60 -179.6(5) . . . . ?
O9 C59 C60 C61 -179.8(6) . . . . ?
N1 N2 C14 C15 176.4(4) . . . . ?
N1 C11 C12 C13 -179.8(5) . . . . ?
N2 N1 C11 C10 179.2(4) . . . . ?
N2 N1 C11 C12 -1.2(7) . . . . ?
N2 C14 C15 C16 0.0(8) . . . . ?
N2 C14 C15 C20 177.1(5) . . . . ?
N3 N4 C35 C36 172.6(5) . . . . ?
N3 C32 C33 C34 175.7(5) . . . . ?
N4 N3 C32 C31 169.9(4) . . . . ?
N4 N3 C32 C33 -9.4(7) . . . . ?
N4 C35 C36 C37 -1.3(9) . . . . ?
N4 C35 C36 C41 -179.3(6) . . . . ?
N5 N6 C56 C57 171.4(5) . . . . ?
N5 C53 C54 C55 -173.9(6) . . . . ?
N6 N5 C53 C52 178.5(4) . . . . ?
N6 N5 C53 C54 -2.0(7) . . . . ?
N6 C56 C57 C58 0.4(8) . . . . ?
N6 C56 C57 C62 -177.3(5) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
C1 C10 C11 N1 -2.8(8) . . . . ?
C1 C10 C11 C12 177.6(5) . . . . ?
C2 C1 C10 C9 -4.7(7) . . . . ?
C2 C1 C10 C11 174.5(5) . . . . ?
C2 C3 C4 C5 178.0(6) . . . . ?
C2 C3 C4 C9 -1.1(9) . . . . ?
C3 C4 C5 C6 -177.6(7) . . . . ?
C3 C4 C9 C8 179.0(5) . . . . ?
C3 C4 C9 C10 -1.0(8) . . . . ?
C4 C5 C6 C7 -1.7(12) . . . . ?
C4 C9 C10 C1 3.9(8) . . . . ?
C4 C9 C10 C11 -175.4(5) . . . . ?
C5 C4 C9 C8 -0.2(9) . . . . ?
C5 C4 C9 C10 179.9(6) . . . . ?
C5 C6 C7 C8 0.4(11) . . . . ?
C6 C7 C8 C9 1.0(9) . . . . ?
C6 C7 C8 C13 -177.3(6) . . . . ?
C7 C8 C9 C4 -1.1(8) . . . . ?
C7 C8 C9 C10 178.9(5) . . . . ?
C7 C8 C13 C12 177.5(6) . . . . ?
C8 C9 C10 C1 -176.1(5) . . . . ?
C8 C9 C10 C11 4.7(8) . . . . ?
C9 C4 C5 C6 1.5(10) . . . . ?
C9 C8 C13 C12 -0.7(8) . . . . ?
C9 C10 C11 N1 176.5(5) . . . . ?
C9 C10 C11 C12 -3.2(7) . . . . ?
C10 C1 C2 C3 2.8(8) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
C11 N1 N2 Fe2 -103.3(4) . . . . ?
C11 N1 N2 C14 88.3(5) . . . . ?
C11 C12 C13 C8 2.2(8) . . . . ?
C13 C8 C9 C4 177.2(5) . . . . ?
C13 C8 C9 C10 -2.8(8) . . . . ?
C14 C15 C16 O2 -3.8(8) . . . . ?
C14 C15 C16 C17 175.2(5) . . . . ?
C14 C15 C20 C19 -175.9(6) . . . . ?
C15 C16 C17 O3 -179.6(5) . . . . ?
C15 C16 C17 C18 1.1(8) . . . . ?
C16 C15 C20 C19 1.2(9) . . . . ?
C16 C17 C18 C19 0.2(10) . . . . ?
C17 C18 C19 C20 -0.8(10) . . . . ?
C18 C19 C20 C15 0.1(10) . . . . ?
C20 C15 C16 O2 179.2(5) . . . . ?
C20 C15 C16 C17 -1.8(8) . . . . ?
C21 O3 C17 C16 -173.6(5) . . . . ?
C21 O3 C17 C18 5.6(9) . . . . ?
C22 C23 C24 C25 -3.4(9) . . . . ?
C22 C31 C32 N3 0.8(8) . . . . ?
C22 C31 C32 C33 -179.8(5) . . . . ?
C23 C22 C31 C30 -5.6(7) . . . . ?
C23 C22 C31 C32 -179.8(5) . . . . ?
C23 C24 C25 C26 175.4(6) . . . . ?
C23 C24 C25 C30 -2.3(9) . . . . ?
C24 C25 C26 C27 179.4(7) . . . . ?
C24 C25 C30 C29 -177.8(5) . . . . ?
C24 C25 C30 C31 3.9(8) . . . . ?
C25 C26 C27 C28 -1.4(12) . . . . ?
C25 C30 C31 C22 0.2(8) . . . . ?
C25 C30 C31 C32 174.6(5) . . . . ?
C26 C25 C30 C29 4.4(9) . . . . ?
C26 C25 C30 C31 -173.8(6) . . . . ?
C26 C27 C28 C29 4.2(12) . . . . ?
C27 C28 C29 C30 -2.6(11) . . . . ?
C27 C28 C29 C34 175.1(7) . . . . ?
C28 C29 C30 C25 -1.7(9) . . . . ?
C28 C29 C30 C31 176.6(6) . . . . ?
C28 C29 C34 C33 -174.0(7) . . . . ?
C29 C30 C31 C22 -178.0(5) . . . . ?
C29 C30 C31 C32 -3.5(8) . . . . ?
C30 C25 C26 C27 -2.9(10) . . . . ?
C30 C29 C34 C33 3.8(10) . . . . ?
C30 C31 C32 N3 -173.4(5) . . . . ?
C30 C31 C32 C33 6.0(7) . . . . ?
C31 C22 C23 C24 7.5(8) . . . . ?
C31 C32 C33 C34 -3.7(8) . . . . ?
C32 N3 N4 Fe1 -99.3(4) . . . . ?
C32 N3 N4 C35 97.2(5) . . . . ?
C32 C33 C34 C29 -1.3(9) . . . . ?
C34 C29 C30 C25 -179.5(5) . . . . ?
C34 C29 C30 C31 -1.3(9) . . . . ?
C35 C36 C37 O5 0.1(8) . . . . ?
C35 C36 C37 C38 -178.5(5) . . . . ?
C35 C36 C41 C40 177.5(6) . . . . ?
C36 C37 C38 O6 -179.0(5) . . . . ?
C36 C37 C38 C39 0.5(9) . . . . ?
C37 C36 C41 C40 -0.7(10) . . . . ?
C37 C38 C39 C40 0.6(11) . . . . ?
C38 C39 C40 C41 -1.7(12) . . . . ?
C39 C40 C41 C36 1.8(12) . . . . ?
C41 C36 C37 O5 178.1(5) . . . . ?
C41 C36 C37 C38 -0.5(8) . . . . ?
C42 O6 C38 C37 174.8(6) . . . . ?
C42 O6 C38 C39 -4.7(10) . . . . ?
C43 C44 C45 C46 0.3(10) . . . . ?
C43 C52 C53 N5 -2.9(8) . . . . ?
C43 C52 C53 C54 177.6(5) . . . . ?
C44 C43 C52 C51 2.9(8) . . . . ?
C44 C43 C52 C53 178.6(5) . . . . ?
C44 C45 C46 C47 -177.0(7) . . . . ?
C44 C45 C46 C51 1.4(10) . . . . ?
C45 C46 C47 C48 -178.7(7) . . . . ?
C45 C46 C51 C50 178.1(6) . . . . ?
C45 C46 C51 C52 -1.0(9) . . . . ?
C46 C47 C48 C49 -1.1(13) . . . . ?
C46 C51 C52 C43 -1.2(9) . . . . ?
C46 C51 C52 C53 -177.1(5) . . . . ?
C47 C46 C51 C50 -3.6(10) . . . . ?
C47 C46 C51 C52 177.4(6) . . . . ?
C47 C48 C49 C50 -0.1(13) . . . . ?
C48 C49 C50 C51 -0.7(12) . . . . ?
C48 C49 C50 C55 -179.5(8) . . . . ?
C49 C50 C51 C46 2.4(10) . . . . ?
C49 C50 C51 C52 -178.5(6) . . . . ?
C49 C50 C55 C54 177.1(7) . . . . ?
C50 C51 C52 C43 179.8(6) . . . . ?
C50 C51 C52 C53 3.9(9) . . . . ?
C51 C46 C47 C48 2.9(11) . . . . ?
C51 C50 C55 C54 -1.7(10) . . . . ?
C51 C52 C53 N5 172.8(5) . . . . ?
C51 C52 C53 C54 -6.7(8) . . . . ?
C52 C43 C44 C45 -2.6(9) . . . . ?
C52 C53 C54 C55 5.6(9) . . . . ?
C53 N5 N6 Fe1 -110.7(4) . . . . ?
C53 N5 N6 C56 83.5(6) . . . . ?
C53 C54 C55 C50 -1.4(10) . . . . ?
C55 C50 C51 C46 -178.7(6) . . . . ?
C55 C50 C51 C52 0.4(10) . . . . ?
C56 C57 C58 O8 1.0(8) . . . . ?
C56 C57 C58 C59 -179.2(5) . . . . ?
C56 C57 C62 C61 179.2(5) . . . . ?
C57 C58 C59 O9 -179.1(5) . . . . ?
C57 C58 C59 C60 0.5(8) . . . . ?
C58 C57 C62 C61 1.4(9) . . . . ?
C58 C59 C60 C61 0.6(9) . . . . ?
C59 C60 C61 C62 -0.8(10) . . . . ?
C60 C61 C62 C57 -0.2(10) . . . . ?
C62 C57 C58 O8 178.6(5) . . . . ?
C62 C57 C58 C59 -1.5(8) . . . . ?
C63 O9 C59 C58 -179.6(6) . . . . ?
C63 O9 C59 C60 0.8(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_hmbh-PLYH2
_database_code_depnum_ccdc_archive 'CCDC 2283566'
loop_
_audit_author_name
_audit_author_address
'Prem Lama'
;Indian Institute of Petroleum (IIP) Dehradun
India
;
_audit_update_record             
;
2023-07-21 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H16 N2 O3'
_chemical_formula_weight         344.36

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -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'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'

_cell_length_a                   16.38(2)
_cell_length_b                   29.87(4)
_cell_length_c                   6.843(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3348(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2265
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      25.54

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   0.5057
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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 APEX-III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10271
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.998
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             2837
_reflns_number_gt                2085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_max     0.929
_reflns_Friedel_fraction_full    0.929

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0258P)²+15.9223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 576 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.3(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2837
_refine_ls_number_parameters     231
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0973
_refine_ls_wR_factor_ref         0.1759
_refine_ls_wR_factor_gt          0.1617
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.005
_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
O1 O 0.5643(4) 0.7255(2) 0.2750(10) 0.0421(19) Uani 1 1 d . . . . .
O2 O 0.4153(4) 0.57002(18) 0.8275(8) 0.0238(14) Uani 1 1 d . . . . .
O3 O 0.3446(4) 0.54508(19) 1.1531(8) 0.0252(14) Uani 1 1 d . . . . .
N1 N 0.5112(4) 0.6547(2) 0.4463(9) 0.0217(17) Uani 1 1 d . . . . .
H1 H 0.517648 0.683893 0.442253 0.026 Uiso 1 1 calc R U . . .
N2 N 0.4702(5) 0.6359(2) 0.6015(9) 0.0211(17) Uani 1 1 d . . . . .
C1 C 0.5914(6) 0.7003(3) 0.1408(15) 0.037(3) Uani 1 1 d . . . . .
C2 C 0.6307(7) 0.7200(4) -0.0315(16) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.635297 0.751603 -0.040022 0.066 Uiso 1 1 calc R U . . .
C3 C 0.6603(5) 0.6948(3) -0.1772(14) 0.0361(17) Uani 1 1 d . . . . .
H3 H 0.686332 0.709064 -0.284628 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6535(5) 0.6469(3) -0.1750(13) 0.0361(17) Uani 1 1 d . . . . .
C5 C 0.6843(6) 0.6201(4) -0.3278(14) 0.039(3) Uani 1 1 d . . . . .
H5 H 0.711074 0.634040 -0.434799 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6765(6) 0.5739(4) -0.3257(15) 0.046(3) Uani 1 1 d . . . . .
H6 H 0.696950 0.556754 -0.431957 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6390(6) 0.5524(3) -0.1698(13) 0.037(2) Uani 1 1 d . . . . .
H7 H 0.635019 0.520683 -0.167961 0.044 Uiso 1 1 calc R U . . .
C8 C 0.6064(5) 0.5781(3) -0.0124(14) 0.029(2) Uani 1 1 d . . . . .
C9 C 0.6143(5) 0.6258(3) -0.0121(12) 0.026(2) Uani 1 1 d . . . . .
C10 C 0.5824(5) 0.6516(3) 0.1429(12) 0.023(2) Uani 1 1 d . . . . .
C11 C 0.5415(5) 0.6297(3) 0.3012(11) 0.0181(19) Uani 1 1 d . . . . .
C12 C 0.5351(5) 0.5822(3) 0.2980(12) 0.020(2) Uani 1 1 d . . . . .
H12 H 0.508435 0.567501 0.403087 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5659(5) 0.5574(3) 0.1498(14) 0.025(2) Uani 1 1 d . . . . .
H13 H 0.560629 0.525710 0.153405 0.029 Uiso 1 1 calc R U . . .
C14 C 0.4403(5) 0.6635(3) 0.7257(11) 0.021(2) Uani 1 1 d . . . . .
H14 H 0.446399 0.694690 0.703386 0.025 Uiso 1 1 calc R U . . .
C15 C 0.3971(5) 0.6486(3) 0.9001(10) 0.019(2) Uani 1 1 d . . . . .
C16 C 0.3870(5) 0.6034(3) 0.9457(10) 0.0175(19) Uani 1 1 d . . . . .
C17 C 0.3476(5) 0.5910(3) 1.1203(11) 0.023(2) Uani 1 1 d . . . . .
C18 C 0.3135(5) 0.6234(3) 1.2404(11) 0.024(2) Uani 1 1 d . . . . .
H18 H 0.284991 0.614872 1.355370 0.029 Uiso 1 1 calc R U . . .
C19 C 0.3210(5) 0.6686(3) 1.1920(12) 0.027(2) Uani 1 1 d . . . . .
H19 H 0.296850 0.690833 1.272995 0.033 Uiso 1 1 calc R U . . .
C20 C 0.3642(5) 0.6813(3) 1.0239(13) 0.025(2) Uani 1 1 d . . . . .
H20 H 0.371187 0.712143 0.993885 0.030 Uiso 1 1 calc R U . . .
C21 C 0.3023(6) 0.5315(3) 1.3265(13) 0.037(2) Uani 1 1 d . U . . .
H21A H 0.330050 0.543896 1.441277 0.055 Uiso 1 1 calc R U . . .
H21B H 0.302021 0.498747 1.334764 0.055 Uiso 1 1 calc R U . . .
H21C H 0.246052 0.542560 1.321993 0.055 Uiso 1 1 calc R U . . .
H1O2 H 0.445189 0.577829 0.718750 0.18(8) Uiso 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
O1 C1 1.267(11) . ?
O2 C16 1.364(10) . ?
O2 H1O2 0.921(6) . ?
O3 C17 1.391(10) . ?
O3 C21 1.432(9) . ?
N1 C11 1.338(10) . ?
N1 N2 1.376(9) . ?
N1 H1 0.8800 . ?
N2 C14 1.281(10) . ?
C1 C10 1.463(13) . ?
C1 C2 1.465(14) . ?
C2 C3 1.339(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.437(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(14) . ?
C4 C9 1.433(12) . ?
C5 C6 1.386(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.426(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.431(12) . ?
C8 C13 1.433(13) . ?
C9 C10 1.412(12) . ?
C10 C11 1.433(11) . ?
C11 C12 1.420(10) . ?
C12 C13 1.355(12) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.457(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(11) . ?
C15 C20 1.402(11) . ?
C16 C17 1.407(11) . ?
C17 C18 1.388(11) . ?
C18 C19 1.396(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(12) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
C16 O2 H1O2 118.4(6) . . ?
C17 O3 C21 115.5(7) . . ?
C11 N1 N2 121.8(7) . . ?
C11 N1 H1 119.1 . . ?
N2 N1 H1 119.1 . . ?
C14 N2 N1 115.9(7) . . ?
O1 C1 C10 123.1(9) . . ?
O1 C1 C2 120.0(9) . . ?
C10 C1 C2 116.8(9) . . ?
C3 C2 C1 122.3(10) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 121.5(9) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C9 119.2(9) . . ?
C5 C4 C3 122.0(9) . . ?
C9 C4 C3 118.8(9) . . ?
C6 C5 C4 121.6(10) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 120.6(10) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C8 119.9(10) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 120.2(9) . . ?
C7 C8 C13 121.7(9) . . ?
C9 C8 C13 118.1(8) . . ?
C10 C9 C8 120.8(8) . . ?
C10 C9 C4 120.7(9) . . ?
C8 C9 C4 118.5(9) . . ?
C9 C10 C11 119.4(8) . . ?
C9 C10 C1 119.9(8) . . ?
C11 C10 C1 120.7(8) . . ?
N1 C11 C12 122.8(8) . . ?
N1 C11 C10 118.6(7) . . ?
C12 C11 C10 118.6(8) . . ?
C13 C12 C11 122.1(8) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C8 121.0(8) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
N2 C14 C15 122.2(8) . . ?
N2 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C20 119.7(7) . . ?
C16 C15 C14 122.4(7) . . ?
C20 C15 C14 117.9(8) . . ?
O2 C16 C15 122.2(7) . . ?
O2 C16 C17 117.9(7) . . ?
C15 C16 C17 119.9(7) . . ?
C18 C17 O3 125.3(8) . . ?
C18 C17 C16 120.3(8) . . ?
O3 C17 C16 114.3(7) . . ?
C17 C18 C19 120.0(7) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.0(8) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 120.1(8) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N1 N2 C14 -176.4(8) . . . . ?
O1 C1 C2 C3 -179.9(10) . . . . ?
C10 C1 C2 C3 -2.7(17) . . . . ?
C1 C2 C3 C4 1.4(17) . . . . ?
C2 C3 C4 C5 179.9(10) . . . . ?
C2 C3 C4 C9 -0.1(15) . . . . ?
C9 C4 C5 C6 1.0(14) . . . . ?
C3 C4 C5 C6 -179.1(9) . . . . ?
C4 C5 C6 C7 -1.2(15) . . . . ?
C5 C6 C7 C8 1.5(14) . . . . ?
C6 C7 C8 C9 -1.7(14) . . . . ?
C6 C7 C8 C13 178.9(8) . . . . ?
C7 C8 C9 C10 -179.9(8) . . . . ?
C13 C8 C9 C10 -0.5(13) . . . . ?
C7 C8 C9 C4 1.5(13) . . . . ?
C13 C8 C9 C4 -179.1(8) . . . . ?
C5 C4 C9 C10 -179.7(8) . . . . ?
C3 C4 C9 C10 0.3(13) . . . . ?
C5 C4 C9 C8 -1.1(13) . . . . ?
C3 C4 C9 C8 178.9(8) . . . . ?
C8 C9 C10 C11 -0.2(13) . . . . ?
C4 C9 C10 C11 178.3(8) . . . . ?
C8 C9 C10 C1 179.7(8) . . . . ?
C4 C9 C10 C1 -1.7(13) . . . . ?
O1 C1 C10 C9 179.9(9) . . . . ?
C2 C1 C10 C9 2.8(14) . . . . ?
O1 C1 C10 C11 -0.1(16) . . . . ?
C2 C1 C10 C11 -177.2(9) . . . . ?
N2 N1 C11 C12 -1.2(13) . . . . ?
N2 N1 C11 C10 179.1(7) . . . . ?
C9 C10 C11 N1 -179.5(7) . . . . ?
C1 C10 C11 N1 0.5(13) . . . . ?
C9 C10 C11 C12 0.7(13) . . . . ?
C1 C10 C11 C12 -179.3(8) . . . . ?
N1 C11 C12 C13 179.8(8) . . . . ?
C10 C11 C12 C13 -0.5(13) . . . . ?
C11 C12 C13 C8 -0.3(13) . . . . ?
C7 C8 C13 C12 -179.8(8) . . . . ?
C9 C8 C13 C12 0.8(13) . . . . ?
N1 N2 C14 C15 -178.4(7) . . . . ?
N2 C14 C15 C16 1.4(12) . . . . ?
N2 C14 C15 C20 -177.9(8) . . . . ?
C20 C15 C16 O2 177.8(7) . . . . ?
C14 C15 C16 O2 -1.6(12) . . . . ?
C20 C15 C16 C17 -3.2(12) . . . . ?
C14 C15 C16 C17 177.5(7) . . . . ?
C21 O3 C17 C18 0.0(12) . . . . ?
C21 O3 C17 C16 -178.0(7) . . . . ?
O2 C16 C17 C18 -176.3(7) . . . . ?
C15 C16 C17 C18 4.7(12) . . . . ?
O2 C16 C17 O3 1.8(11) . . . . ?
C15 C16 C17 O3 -177.3(7) . . . . ?
O3 C17 C18 C19 179.7(8) . . . . ?
C16 C17 C18 C19 -2.5(13) . . . . ?
C17 C18 C19 C20 -1.1(13) . . . . ?
C16 C15 C20 C19 -0.4(12) . . . . ?
C14 C15 C20 C19 179.0(8) . . . . ?
C18 C19 C20 C15 2.5(13) . . . . ?

_refine_diff_density_max         0.250
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.072


# start Validation Reply Form
_vrf_PLAT340_NK533               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.013 Ang.  
RESPONSE: Low Bond Precision on  C-C Bonds is due to the very weak diffraction
pattern of an organic ligand even at low temperature.
;
# end Validation Reply Form
