# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_BC228B_0m
_database_code_depnum_ccdc_archive 'CCDC 1832200'
loop_
_audit_author_name
_audit_author_address
'RUBINA RAHAMAN'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2018-03-24 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H61 B Cl2 Fe N4 O5'
_chemical_formula_weight         1019.65

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   20.700(3)
_cell_length_b                   9.7342(14)
_cell_length_c                   26.459(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.576(4)
_cell_angle_gamma                90
_cell_volume                     5182.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7806
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      23.03

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.447
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34388
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.129
_diffrn_reflns_theta_max         22.976
_diffrn_reflns_theta_full        22.976
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             7096
_reflns_number_gt                5161
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          Sadabs
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1334P)²+19.8218P] 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_number_reflns         7096
_refine_ls_number_parameters     641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0825
_refine_ls_wR_factor_ref         0.2557
_refine_ls_wR_factor_gt          0.2210
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.78693(4) 0.45793(9) 0.53499(3) 0.0230(3) Uani 1 1 d . . . . .
O3 O 0.8379(2) 0.2396(5) 0.53487(17) 0.0334(11) Uani 1 1 d . . . . .
N1 N 0.8860(2) 0.5541(5) 0.5738(2) 0.0242(12) Uani 1 1 d . . . . .
C7 C 0.7467(3) 0.3358(7) 0.6261(2) 0.0249(15) Uani 1 1 d . . . . .
H7A H 0.729724 0.347994 0.657034 0.030 Uiso 1 1 calc R U . . .
H7B H 0.778555 0.261057 0.632593 0.030 Uiso 1 1 calc R U . . .
C47 C 0.9053(3) 0.4545(7) 0.7989(2) 0.0242(15) Uani 1 1 d . . . . .
C22 C 0.9622(3) 0.1026(7) 0.8757(3) 0.0295(16) Uani 1 1 d . . . . .
H22 H 0.979629 0.053994 0.851717 0.035 Uiso 1 1 calc R U . . .
C20 C 0.7549(3) 0.7683(7) 0.5011(3) 0.0258(15) Uani 1 1 d . . . . .
C2 C 0.6424(3) 0.3253(7) 0.4908(2) 0.0255(15) Uani 1 1 d . . . . .
C15 C 0.7398(3) 0.5862(7) 0.6206(2) 0.0260(15) Uani 1 1 d . . . . .
H15A H 0.750744 0.617241 0.656400 0.031 Uiso 1 1 calc R U . . .
H15B H 0.693230 0.560697 0.611734 0.031 Uiso 1 1 calc R U . . .
C18 C 0.7582(3) 0.9404(7) 0.5667(3) 0.0284(16) Uani 1 1 d . . . . .
H18 H 0.761910 1.031891 0.577101 0.034 Uiso 1 1 calc R U . . .
C33 C 0.8561(3) 0.1717(7) 0.4523(3) 0.0296(16) Uani 1 1 d . . . . .
C6 C 0.6892(3) 0.2987(6) 0.5800(2) 0.0225(15) Uani 1 1 d . . . . .
C4 C 0.5889(3) 0.1790(7) 0.5427(3) 0.0289(16) Uani 1 1 d . . . . .
H4 H 0.554708 0.119707 0.545640 0.035 Uiso 1 1 calc R U . . .
C19 C 0.7568(3) 0.9061(7) 0.5156(3) 0.0291(16) Uani 1 1 d . . . . .
H19 H 0.757099 0.974654 0.491192 0.035 Uiso 1 1 calc R U . . .
C31 C 0.8660(4) 0.1120(8) 0.3660(3) 0.041(2) Uani 1 1 d . . . . .
C9 C 0.8919(3) 0.5665(7) 0.6259(2) 0.0256(15) Uani 1 1 d . . . . .
C5 C 0.6398(3) 0.2120(7) 0.5865(3) 0.0281(16) Uani 1 1 d . . . . .
H5 H 0.639799 0.175706 0.618985 0.034 Uiso 1 1 calc R U . . .
C34 C 0.8946(3) 0.0586(7) 0.4721(3) 0.0329(17) Uani 1 1 d . . . . .
C8 C 0.8486(3) 0.4736(7) 0.6491(2) 0.0265(15) Uani 1 1 d . . . . .
H8A H 0.868280 0.382665 0.653846 0.032 Uiso 1 1 calc R U . . .
H8B H 0.846498 0.508337 0.683047 0.032 Uiso 1 1 calc R U . . .
C21 C 0.7536(4) 0.7246(7) 0.4464(3) 0.0327(17) Uani 1 1 d . . . . .
H21A H 0.767575 0.630517 0.446375 0.049 Uiso 1 1 calc R U . . .
H21B H 0.783154 0.781702 0.432609 0.049 Uiso 1 1 calc R U . . .
H21C H 0.709266 0.733524 0.425274 0.049 Uiso 1 1 calc R U . . .
C13 C 0.9279(3) 0.6282(7) 0.5518(3) 0.0298(16) Uani 1 1 d . . . . .
C10 C 0.9376(3) 0.6535(8) 0.6564(3) 0.0329(17) Uani 1 1 d . . . . .
H10 H 0.940199 0.659856 0.691880 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7541(3) 0.8386(7) 0.6019(3) 0.0276(16) Uani 1 1 d . . . . .
H17 H 0.753692 0.860576 0.636009 0.033 Uiso 1 1 calc R U . . .
C32 C 0.8414(3) 0.1975(7) 0.3979(3) 0.0325(17) Uani 1 1 d . . . . .
H32 H 0.815094 0.272245 0.384139 0.039 Uiso 1 1 calc R U . . .
C14 C 0.9218(4) 0.6114(9) 0.4940(3) 0.047(2) Uani 1 1 d . . . . .
H14A H 0.911646 0.517365 0.484381 0.071 Uiso 1 1 calc R U . . .
H14B H 0.962984 0.636536 0.485808 0.071 Uiso 1 1 calc R U . . .
H14C H 0.886862 0.669540 0.475255 0.071 Uiso 1 1 calc R U . . .
C25 C 0.9192(4) -0.0248(8) 0.4380(4) 0.048(2) Uani 1 1 d . . . . .
H25 H 0.945945 -0.099472 0.451164 0.058 Uiso 1 1 calc R U . . .
C16 C 0.7505(3) 0.7035(7) 0.5858(2) 0.0235(15) Uani 1 1 d . . . . .
C3 C 0.5907(3) 0.2369(7) 0.4948(3) 0.0285(16) Uani 1 1 d . . . . .
H3 H 0.557405 0.216500 0.465496 0.034 Uiso 1 1 calc R U . . .
C35 C 0.8317(3) 0.2676(7) 0.4866(3) 0.0266(16) Uani 1 1 d . . . . .
C11 C 0.9793(3) 0.7308(8) 0.6343(3) 0.0405(19) Uani 1 1 d . . . . .
H11 H 1.010359 0.790069 0.654226 0.049 Uiso 1 1 calc R U . . .
C12 C 0.9736(4) 0.7176(8) 0.5810(3) 0.0381(19) Uani 1 1 d . . . . .
C1 C 0.6446(3) 0.3948(8) 0.4411(2) 0.0349(18) Uani 1 1 d . . . . .
H1A H 0.643940 0.492546 0.445687 0.052 Uiso 1 1 calc R U . . .
H1B H 0.606722 0.367597 0.414433 0.052 Uiso 1 1 calc R U . . .
H1C H 0.684571 0.369025 0.430999 0.052 Uiso 1 1 calc R U . . .
C26 C 0.9050(4) 0.0003(8) 0.3859(4) 0.048(2) Uani 1 1 d . . . . .
H26 H 0.921512 -0.057308 0.363887 0.058 Uiso 1 1 calc R U . . .
N3 N 0.7805(2) 0.4635(5) 0.61592(19) 0.0226(12) Uani 1 1 d . . . . .
N6 N 0.6927(2) 0.3534(5) 0.53350(19) 0.0223(12) Uani 1 1 d . . . . .
N4 N 0.7523(2) 0.6681(5) 0.53639(19) 0.0220(12) Uani 1 1 d . . . . .
O4 O 0.8041(2) 0.3812(5) 0.46791(16) 0.0268(10) Uani 1 1 d . . . . .
O1 O 0.9107(3) 0.0275(6) 0.5239(2) 0.0478(14) Uani 1 1 d . . . . .
H1 H 0.892520 0.082212 0.539657 0.072 Uiso 1 1 calc R U . . .
O2 O 0.8551(3) 0.1348(7) 0.3123(2) 0.0595(17) Uani 1 1 d . . . . .
H2 H 0.836862 0.209342 0.305036 0.089 Uiso 1 1 calc R U . . .
C36 C 0.9571(3) 0.0371(7) 0.9213(3) 0.0346(18) Uani 1 1 d . . . . .
H36 H 0.970424 -0.053967 0.926952 0.042 Uiso 1 1 calc R U . . .
C30 C 1.0515(3) 0.4736(7) 0.8761(3) 0.0310(17) Uani 1 1 d . . . . .
H30 H 1.017375 0.515571 0.887766 0.037 Uiso 1 1 calc R U . . .
C40 C 0.9420(3) 0.2402(7) 0.8644(2) 0.0229(15) Uani 1 1 d . . . . .
C52 C 0.8364(3) 0.4323(7) 0.7895(2) 0.0287(16) Uani 1 1 d . . . . .
H52 H 0.821363 0.344126 0.793889 0.034 Uiso 1 1 calc R U . . .
C29 C 1.0347(3) 0.3762(7) 0.8359(2) 0.0246(15) Uani 1 1 d . . . . .
C41 C 0.9463(3) 0.2332(7) 0.7604(2) 0.0261(16) Uani 1 1 d . . . . .
C51 C 0.7899(3) 0.5357(8) 0.7741(2) 0.0339(18) Uani 1 1 d . . . . .
H51 H 0.744827 0.515854 0.768132 0.041 Uiso 1 1 calc R U . . .
C46 C 0.9754(3) 0.2741(7) 0.7198(3) 0.0308(16) Uani 1 1 d . . . . .
H46 H 1.002064 0.352076 0.724394 0.037 Uiso 1 1 calc R U . . .
C39 C 0.9164(3) 0.3056(7) 0.9026(2) 0.0244(15) Uani 1 1 d . . . . .
H39 H 0.901710 0.395821 0.896843 0.029 Uiso 1 1 calc R U . . .
C38 C 0.9117(3) 0.2410(8) 0.9493(3) 0.0321(17) Uani 1 1 d . . . . .
H38 H 0.894816 0.288758 0.973798 0.038 Uiso 1 1 calc R U . . .
C43 C 0.8952(4) 0.0429(8) 0.7033(3) 0.0402(19) Uani 1 1 d . . . . .
H43 H 0.867622 -0.033756 0.698318 0.048 Uiso 1 1 calc R U . . .
C42 C 0.9062(3) 0.1164(7) 0.7501(3) 0.0332(17) Uani 1 1 d . . . . .
H42 H 0.885677 0.085564 0.775666 0.040 Uiso 1 1 calc R U . . .
C27 C 1.1170(4) 0.5105(8) 0.8994(3) 0.0371(18) Uani 1 1 d . . . . .
H27 H 1.125615 0.574983 0.926122 0.044 Uiso 1 1 calc R U . . .
C23 C 1.1558(3) 0.3546(9) 0.8446(3) 0.044(2) Uani 1 1 d . . . . .
H23 H 1.190581 0.312572 0.833762 0.053 Uiso 1 1 calc R U . . .
C37 C 0.9322(3) 0.1070(8) 0.9584(3) 0.0357(19) Uani 1 1 d . . . . .
H37 H 0.929470 0.063611 0.989166 0.043 Uiso 1 1 calc R U . . .
C28 C 1.1688(4) 0.4509(9) 0.8828(3) 0.042(2) Uani 1 1 d . . . . .
H28 H 1.212392 0.476549 0.897638 0.051 Uiso 1 1 calc R U . . .
C45 C 0.9657(4) 0.2018(8) 0.6725(3) 0.0350(18) Uani 1 1 d . . . . .
H45 H 0.986090 0.231927 0.646702 0.042 Uiso 1 1 calc R U . . .
C48 C 0.9239(3) 0.5908(7) 0.7920(2) 0.0280(16) Uani 1 1 d . . . . .
H48 H 0.968951 0.611634 0.798058 0.034 Uiso 1 1 calc R U . . .
C50 C 0.8107(4) 0.6686(8) 0.7676(2) 0.039(2) Uani 1 1 d . . . . .
H50 H 0.779756 0.738478 0.757277 0.047 Uiso 1 1 calc R U . . .
C44 C 0.9256(4) 0.0850(8) 0.6644(3) 0.0400(19) Uani 1 1 d . . . . .
H44 H 0.919306 0.036001 0.633484 0.048 Uiso 1 1 calc R U . . .
C49 C 0.8781(4) 0.6957(7) 0.7766(2) 0.0353(18) Uani 1 1 d . . . . .
H49 H 0.892720 0.784337 0.772408 0.042 Uiso 1 1 calc R U . . .
C24 C 1.0898(3) 0.3186(8) 0.8214(3) 0.0347(18) Uani 1 1 d . . . . .
H24 H 1.082199 0.253113 0.795023 0.042 Uiso 1 1 calc R U . . .
B1 B 0.9575(4) 0.3246(8) 0.8145(3) 0.0243(17) Uani 1 1 d . . . . .
C54 C 0.8896(5) 0.5247(12) 0.3491(4) 0.076(3) Uani 1 1 d . . . . .
H54A H 0.852046 0.569419 0.357370 0.114 Uiso 1 1 calc R U . . .
H54B H 0.926835 0.586376 0.355724 0.114 Uiso 1 1 calc R U . . .
H54C H 0.900657 0.444008 0.370172 0.114 Uiso 1 1 calc R U . . .
C55 C 0.7831(5) 0.3914(12) 0.2281(4) 0.076(3) Uani 1 1 d . . . . .
H55A H 0.814147 0.359830 0.208206 0.092 Uiso 1 1 calc R U . . .
H55B H 0.768112 0.482711 0.216009 0.092 Uiso 1 1 calc R U . . .
C53 C 0.8727(5) 0.4845(11) 0.2924(4) 0.066(3) Uani 1 1 d . . . . .
H53A H 0.862982 0.565809 0.270726 0.080 Uiso 1 1 calc R U . . .
H53B H 0.910007 0.437279 0.283844 0.080 Uiso 1 1 calc R U . . .
C56 C 0.7246(5) 0.2948(12) 0.2203(4) 0.079(3) Uani 1 1 d . . . . .
H56A H 0.739785 0.205120 0.232829 0.119 Uiso 1 1 calc R U . . .
H56B H 0.703333 0.289682 0.184014 0.119 Uiso 1 1 calc R U . . .
H56C H 0.693545 0.328224 0.239260 0.119 Uiso 1 1 calc R U . . .
O5 O 0.8156(3) 0.3955(7) 0.2830(2) 0.0614(17) Uani 1 1 d . . . . .
C57 C 0.5926(6) 0.5458(12) 0.2881(6) 0.105(5) Uani 1 1 d . . . . .
H57A H 0.589765 0.521053 0.252162 0.125 Uiso 1 1 calc R U . . .
H57B H 0.567144 0.477162 0.301642 0.125 Uiso 1 1 calc R U . . .
Cl1 Cl 0.67678(16) 0.5178(4) 0.32101(11) 0.0934(10) Uani 1 1 d . . . . .
Cl2A Cl 0.5740(3) 0.6950(6) 0.3246(3) 0.0824(16) Uiso 0.5 1 d . . P . .
Cl2B Cl 0.5508(5) 0.6880(10) 0.2860(4) 0.132(3) Uiso 0.5 1 d . . P . .
H12 H 0.992(4) 0.784(8) 0.564(3) 0.04(2) 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
Fe1 O4 2.033(4) . ?
Fe1 N4 2.171(5) . ?
Fe1 N3 2.177(5) . ?
Fe1 N6 2.193(5) . ?
Fe1 N1 2.268(5) . ?
Fe1 O3 2.373(5) . ?
O3 C35 1.283(8) . ?
N1 C13 1.360(8) . ?
N1 C9 1.361(8) . ?
C7 N3 1.481(8) . ?
C7 C6 1.534(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C47 C52 1.405(9) . ?
C47 C48 1.405(9) . ?
C47 B1 1.652(10) . ?
C22 C36 1.389(10) . ?
C22 C40 1.414(9) . ?
C22 H22 0.9300 . ?
C20 N4 1.359(8) . ?
C20 C19 1.394(10) . ?
C20 C21 1.504(9) . ?
C2 N6 1.373(8) . ?
C2 C3 1.396(9) . ?
C2 C1 1.489(9) . ?
C15 N3 1.483(8) . ?
C15 C16 1.515(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C18 C17 1.377(9) . ?
C18 C19 1.384(9) . ?
C18 H18 0.9300 . ?
C33 C34 1.387(10) . ?
C33 C32 1.420(10) . ?
C33 C35 1.472(9) . ?
C6 N6 1.359(8) . ?
C6 C5 1.367(9) . ?
C4 C3 1.395(9) . ?
C4 C5 1.408(9) . ?
C4 H4 0.9300 . ?
C19 H19 0.9300 . ?
C31 C32 1.367(10) . ?
C31 C26 1.383(12) . ?
C31 O2 1.403(9) . ?
C9 C10 1.380(9) . ?
C9 C8 1.503(9) . ?
C5 H5 0.9300 . ?
C34 O1 1.367(9) . ?
C34 C25 1.396(11) . ?
C8 N3 1.479(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C13 C12 1.379(10) . ?
C13 C14 1.513(10) . ?
C10 C11 1.376(10) . ?
C10 H10 0.9300 . ?
C17 C16 1.379(9) . ?
C17 H17 0.9300 . ?
C32 H32 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C25 C26 1.361(12) . ?
C25 H25 0.9300 . ?
C16 N4 1.360(8) . ?
C3 H3 0.9300 . ?
C35 O4 1.288(8) . ?
C11 C12 1.393(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.93(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C26 H26 0.9300 . ?
O1 H1 0.8200 . ?
O2 H2 0.8200 . ?
C36 C37 1.390(11) . ?
C36 H36 0.9300 . ?
C30 C27 1.398(10) . ?
C30 C29 1.407(9) . ?
C30 H30 0.9300 . ?
C40 C39 1.399(9) . ?
C40 B1 1.649(9) . ?
C52 C51 1.386(10) . ?
C52 H52 0.9300 . ?
C29 C24 1.402(9) . ?
C29 B1 1.644(10) . ?
C41 C42 1.396(10) . ?
C41 C46 1.407(9) . ?
C41 B1 1.655(10) . ?
C51 C50 1.387(11) . ?
C51 H51 0.9300 . ?
C46 C45 1.409(10) . ?
C46 H46 0.9300 . ?
C39 C38 1.410(9) . ?
C39 H39 0.9300 . ?
C38 C37 1.375(10) . ?
C38 H38 0.9300 . ?
C43 C44 1.387(11) . ?
C43 C42 1.401(10) . ?
C43 H43 0.9300 . ?
C42 H42 0.9300 . ?
C27 C28 1.379(11) . ?
C27 H27 0.9300 . ?
C23 C28 1.359(11) . ?
C23 C24 1.405(10) . ?
C23 H23 0.9300 . ?
C37 H37 0.9300 . ?
C28 H28 0.9300 . ?
C45 C44 1.395(11) . ?
C45 H45 0.9300 . ?
C48 C49 1.388(10) . ?
C48 H48 0.9300 . ?
C50 C49 1.385(11) . ?
C50 H50 0.9300 . ?
C44 H44 0.9300 . ?
C49 H49 0.9300 . ?
C24 H24 0.9300 . ?
C54 C53 1.510(13) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 O5 1.452(11) . ?
C55 C56 1.509(14) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C53 O5 1.439(11) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 Cl2B 1.626(14) . ?
C57 Cl1 1.777(13) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
Cl2A Cl2B 1.024(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Fe1 N4 119.17(19) . . ?
O4 Fe1 N3 158.70(19) . . ?
N4 Fe1 N3 82.14(19) . . ?
O4 Fe1 N6 98.70(18) . . ?
N4 Fe1 N6 98.15(19) . . ?
N3 Fe1 N6 76.67(18) . . ?
O4 Fe1 N1 102.83(18) . . ?
N4 Fe1 N1 82.54(19) . . ?
N3 Fe1 N1 78.59(18) . . ?
N6 Fe1 N1 154.89(19) . . ?
O4 Fe1 O3 60.04(16) . . ?
N4 Fe1 O3 173.04(17) . . ?
N3 Fe1 O3 98.83(17) . . ?
N6 Fe1 O3 88.77(17) . . ?
N1 Fe1 O3 90.87(18) . . ?
C35 O3 Fe1 82.6(4) . . ?
C13 N1 C9 118.1(5) . . ?
C13 N1 Fe1 128.7(4) . . ?
C9 N1 Fe1 110.7(4) . . ?
N3 C7 C6 111.4(5) . . ?
N3 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
N3 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C52 C47 C48 114.9(6) . . ?
C52 C47 B1 120.2(6) . . ?
C48 C47 B1 124.9(6) . . ?
C36 C22 C40 122.6(7) . . ?
C36 C22 H22 118.7 . . ?
C40 C22 H22 118.7 . . ?
N4 C20 C19 120.3(6) . . ?
N4 C20 C21 117.6(6) . . ?
C19 C20 C21 122.0(6) . . ?
N6 C2 C3 120.4(6) . . ?
N6 C2 C1 117.5(6) . . ?
C3 C2 C1 122.1(6) . . ?
N3 C15 C16 113.0(5) . . ?
N3 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N3 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C18 C19 119.7(6) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C34 C33 C32 119.4(6) . . ?
C34 C33 C35 121.4(6) . . ?
C32 C33 C35 119.2(6) . . ?
N6 C6 C5 123.7(6) . . ?
N6 C6 C7 115.6(5) . . ?
C5 C6 C7 120.7(6) . . ?
C3 C4 C5 118.7(6) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C18 C19 C20 119.6(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C32 C31 C26 120.8(8) . . ?
C32 C31 O2 122.3(8) . . ?
C26 C31 O2 116.8(7) . . ?
N1 C9 C10 122.3(6) . . ?
N1 C9 C8 116.1(6) . . ?
C10 C9 C8 121.6(6) . . ?
C6 C5 C4 118.4(6) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
O1 C34 C33 122.5(6) . . ?
O1 C34 C25 118.6(7) . . ?
C33 C34 C25 118.8(7) . . ?
N3 C8 C9 112.0(5) . . ?
N3 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N3 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C13 C12 121.2(6) . . ?
N1 C13 C14 117.6(6) . . ?
C12 C13 C14 121.1(6) . . ?
C11 C10 C9 120.0(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C18 C17 C16 119.0(6) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C31 C32 C33 119.6(7) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C26 C25 C34 121.6(7) . . ?
C26 C25 H25 119.2 . . ?
C34 C25 H25 119.2 . . ?
N4 C16 C17 121.8(6) . . ?
N4 C16 C15 115.7(5) . . ?
C17 C16 C15 122.4(6) . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
O3 C35 O4 119.7(6) . . ?
O3 C35 C33 120.7(6) . . ?
O4 C35 C33 119.6(6) . . ?
C10 C11 C12 117.9(7) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 H11 121.1 . . ?
C13 C12 C11 120.6(7) . . ?
C13 C12 H12 118(5) . . ?
C11 C12 H12 119(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C25 C26 C31 119.7(7) . . ?
C25 C26 H26 120.2 . . ?
C31 C26 H26 120.2 . . ?
C8 N3 C7 111.9(5) . . ?
C8 N3 C15 112.2(5) . . ?
C7 N3 C15 111.1(5) . . ?
C8 N3 Fe1 108.4(4) . . ?
C7 N3 Fe1 107.4(4) . . ?
C15 N3 Fe1 105.6(4) . . ?
C6 N6 C2 118.5(5) . . ?
C6 N6 Fe1 113.7(4) . . ?
C2 N6 Fe1 127.4(4) . . ?
C20 N4 C16 119.5(5) . . ?
C20 N4 Fe1 126.8(4) . . ?
C16 N4 Fe1 109.8(4) . . ?
C35 O4 Fe1 97.7(4) . . ?
C34 O1 H1 109.5 . . ?
C31 O2 H2 109.5 . . ?
C22 C36 C37 120.3(7) . . ?
C22 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C27 C30 C29 123.3(7) . . ?
C27 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
C39 C40 C22 115.0(6) . . ?
C39 C40 B1 122.0(6) . . ?
C22 C40 B1 122.5(6) . . ?
C51 C52 C47 123.1(7) . . ?
C51 C52 H52 118.5 . . ?
C47 C52 H52 118.5 . . ?
C24 C29 C30 113.8(6) . . ?
C24 C29 B1 124.8(6) . . ?
C30 C29 B1 120.9(6) . . ?
C42 C41 C46 114.9(6) . . ?
C42 C41 B1 124.3(6) . . ?
C46 C41 B1 120.7(6) . . ?
C52 C51 C50 120.0(7) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C41 C46 C45 122.7(7) . . ?
C41 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C40 C39 C38 123.0(6) . . ?
C40 C39 H39 118.5 . . ?
C38 C39 H39 118.5 . . ?
C37 C38 C39 119.7(7) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C44 C43 C42 119.7(7) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C41 C42 C43 123.7(7) . . ?
C41 C42 H42 118.1 . . ?
C43 C42 H42 118.1 . . ?
C28 C27 C30 119.8(7) . . ?
C28 C27 H27 120.1 . . ?
C30 C27 H27 120.1 . . ?
C28 C23 C24 120.0(7) . . ?
C28 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C38 C37 C36 119.4(6) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C23 C28 C27 119.7(7) . . ?
C23 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C44 C45 C46 119.9(7) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C49 C48 C47 122.8(7) . . ?
C49 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
C49 C50 C51 119.0(7) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C43 C44 C45 119.0(7) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C50 C49 C48 120.2(7) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C29 C24 C23 123.4(7) . . ?
C29 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C29 B1 C40 103.5(5) . . ?
C29 B1 C47 112.2(5) . . ?
C40 B1 C47 110.1(5) . . ?
C29 B1 C41 112.9(5) . . ?
C40 B1 C41 114.3(6) . . ?
C47 B1 C41 104.1(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O5 C55 C56 108.7(8) . . ?
O5 C55 H55A 110.0 . . ?
C56 C55 H55A 110.0 . . ?
O5 C55 H55B 110.0 . . ?
C56 C55 H55B 110.0 . . ?
H55A C55 H55B 108.3 . . ?
O5 C53 C54 108.5(8) . . ?
O5 C53 H53A 110.0 . . ?
C54 C53 H53A 110.0 . . ?
O5 C53 H53B 110.0 . . ?
C54 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 O5 C55 110.9(7) . . ?
Cl2B C57 Cl1 126.9(9) . . ?
Cl2B C57 H57A 105.6 . . ?
Cl1 C57 H57A 105.6 . . ?
Cl2B C57 H57B 105.6 . . ?
Cl1 C57 H57B 105.6 . . ?
H57A C57 H57B 106.1 . . ?
Cl2A Cl2B C57 84.3(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
C57 H57A O2 0.97 2.52 3.214(14) 128.5 2_655
C56 H56C Cl1 0.96 2.92 3.745(12) 144.1 .
O2 H2 O5 0.82 1.92 2.723(9) 164.8 .
O1 H1 O3 0.82 1.89 2.612(7) 146.2 .
C1 H1C O4 0.96 2.44 3.213(8) 137.3 .
C14 H14A O4 0.96 2.54 3.262(9) 132.2 .
C21 H21A O4 0.96 2.57 3.509(8) 167.1 .
C57 H57A O2 0.97 2.52 3.214(14) 128.5 2_655
C56 H56C Cl1 0.96 2.92 3.745(12) 144.1 .
O2 H2 O5 0.82 1.92 2.723(9) 164.8 .
O1 H1 O3 0.82 1.89 2.612(7) 146.2 .
C1 H1C O4 0.96 2.44 3.213(8) 137.3 .
C14 H14A O4 0.96 2.54 3.262(9) 132.2 .
C21 H21A O4 0.96 2.57 3.509(8) 167.1 .
C57 H57A O2 0.97 2.52 3.214(14) 128.5 2_655
C56 H56C Cl1 0.96 2.92 3.745(12) 144.1 .
O2 H2 O5 0.82 1.92 2.723(9) 164.8 .
O1 H1 O3 0.82 1.89 2.612(7) 146.2 .
C1 H1C O4 0.96 2.44 3.213(8) 137.3 .
C14 H14A O4 0.96 2.54 3.262(9) 132.2 .
C21 H21A O4 0.96 2.57 3.509(8) 167.1 .
C57 H57A O2 0.97 2.52 3.214(14) 128.5 2_655
C56 H56C Cl1 0.96 2.92 3.745(12) 144.1 .
O2 H2 O5 0.82 1.92 2.723(9) 164.8 .
O1 H1 O3 0.82 1.89 2.612(7) 146.2 .
C1 H1C O4 0.96 2.44 3.213(8) 137.3 .
C14 H14A O4 0.96 2.54 3.262(9) 132.2 .
C21 H21A O4 0.96 2.57 3.509(8) 167.1 .
C57 H57A O2 0.97 2.52 3.214(14) 128.5 2_655
C56 H56C Cl1 0.96 2.92 3.745(12) 144.1 .
O2 H2 O5 0.82 1.92 2.723(9) 164.8 .
O1 H1 O3 0.82 1.89 2.612(7) 146.2 .
C1 H1C O4 0.96 2.44 3.213(8) 137.3 .
C14 H14A O4 0.96 2.54 3.262(9) 132.2 .
C21 H21A O4 0.96 2.57 3.509(8) 167.1 .
C57 H57A O2 0.97 2.52 3.214(14) 128.5 2_655
C56 H56C Cl1 0.96 2.92 3.745(12) 144.1 .
O2 H2 O5 0.82 1.92 2.723(9) 164.8 .
O1 H1 O3 0.82 1.89 2.612(7) 146.2 .
C1 H1C O4 0.96 2.44 3.213(8) 137.3 .
C14 H14A O4 0.96 2.54 3.262(9) 132.2 .
C21 H21A O4 0.96 2.57 3.509(8) 167.1 .
C21 H21A O4 0.96 2.57 3.509(8) 167.1 .
C14 H14A O4 0.96 2.54 3.262(9) 132.2 .
C1 H1C O4 0.96 2.44 3.213(8) 137.3 .
O1 H1 O3 0.82 1.89 2.612(7) 146.2 .
O2 H2 O5 0.82 1.92 2.723(9) 164.8 .
C56 H56C Cl1 0.96 2.92 3.745(12) 144.1 .
C57 H57A O2 0.97 2.52 3.214(14) 128.5 2_655
C21 H21A O4 0.96 2.57 3.509(8) 167.1 .
C14 H14A O4 0.96 2.54 3.262(9) 132.2 .
C1 H1C O4 0.96 2.44 3.213(8) 137.3 .
O1 H1 O3 0.82 1.89 2.612(7) 146.2 .
O2 H2 O5 0.82 1.92 2.723(9) 164.8 .
C56 H56C Cl1 0.96 2.92 3.745(12) 144.1 .
C57 H57A O2 0.97 2.52 3.214(14) 128.5 2_655
C21 H21A O4 0.96 2.57 3.509(8) 167.1 .
C14 H14A O4 0.96 2.54 3.262(9) 132.2 .
C1 H1C O4 0.96 2.44 3.213(8) 137.3 .
O1 H1 O3 0.82 1.89 2.612(7) 146.2 .
O2 H2 O5 0.82 1.92 2.723(9) 164.8 .
C56 H56C Cl1 0.96 2.92 3.745(12) 144.1 .
C57 H57A O2 0.97 2.52 3.214(14) 128.5 2_655
C21 H21A O4 0.96 2.57 3.509(8) 167.1 .
C14 H14A O4 0.96 2.54 3.262(9) 132.2 .
C1 H1C O4 0.96 2.44 3.213(8) 137.3 .
O1 H1 O3 0.82 1.89 2.612(7) 146.2 .
O2 H2 O5 0.82 1.92 2.723(9) 164.8 .
C56 H56C Cl1 0.96 2.92 3.745(12) 144.1 .
C57 H57A O2 0.97 2.52 3.214(14) 128.5 2_655
C21 H21A O4 0.96 2.57 3.509(8) 167.1 .
C14 H14A O4 0.96 2.54 3.262(9) 132.2 .
C1 H1C O4 0.96 2.44 3.213(8) 137.3 .
O1 H1 O3 0.82 1.89 2.612(7) 146.2 .
O2 H2 O5 0.82 1.92 2.723(9) 164.8 .
C56 H56C Cl1 0.96 2.92 3.745(12) 144.1 .
C57 H57A O2 0.97 2.52 3.214(14) 128.5 2_655
C21 H21A O4 0.96 2.57 3.509(8) 167.1 .
C14 H14A O4 0.96 2.54 3.262(9) 132.2 .
C1 H1C O4 0.96 2.44 3.213(8) 137.3 .
O1 H1 O3 0.82 1.89 2.612(7) 146.2 .
O2 H2 O5 0.82 1.92 2.723(9) 164.8 .
C56 H56C Cl1 0.96 2.92 3.745(12) 144.1 .
C57 H57A O2 0.97 2.52 3.214(14) 128.5 2_655
C21 H21A O4 0.96 2.57 3.509(8) 167.1 .
C14 H14A O4 0.96 2.54 3.262(9) 132.2 .
C1 H1C O4 0.96 2.44 3.213(8) 137.3 .
O1 H1 O3 0.82 1.89 2.612(7) 146.2 .
O2 H2 O5 0.82 1.92 2.723(9) 164.8 .
C56 H56C Cl1 0.96 2.92 3.745(12) 144.1 .
C57 H57A O2 0.97 2.52 3.214(14) 128.5 2_655

_refine_diff_density_max         1.306
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.132

# 
_vrf_THETM01_BC228B_0m           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.549
RESPONSE: The crystal was poorly diffracting at higher Bragg angles
and the problem could not be resolved even after collecting
fresh data set on variuos crystals
;
# end Validation Reply Form

####################################################################### 
# 
# 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_mo_TKP020218_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1832238'
loop_
_audit_author_name
_audit_author_address
'Sandip Munshi'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2018-05-21 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H10 O6'
_chemical_formula_weight         358.29

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   4.7327(17)
_cell_length_b                   22.284(8)
_cell_length_c                   14.047(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.381(12)
_cell_angle_gamma                90
_cell_volume                     1461.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4060
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.01

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.121
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   ?
_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16482
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.345
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3615
_reflns_number_gt                2268
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.4496P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.027(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3615
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0957
_refine_ls_wR_factor_ref         0.2939
_refine_ls_wR_factor_gt          0.2661
_refine_ls_goodness_of_fit_ref   1.487
_refine_ls_restrained_S_all      1.487
_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
O4 O 0.4513(6) 0.44047(12) 0.56193(19) 0.0357(7) Uani 1 1 d . . . . .
H4 H 0.282294 0.453079 0.557026 0.054 Uiso 1 1 calc R U . . .
O2 O -0.2160(6) 0.45471(12) 0.9510(2) 0.0380(7) Uani 1 1 d . . . . .
O6 O 0.1781(6) 0.38876(12) 0.89874(19) 0.0352(7) Uani 1 1 d . . . . .
O1 O 0.1115(7) 0.51320(13) 0.6162(2) 0.0427(8) Uani 1 1 d . . . . .
O3 O 0.7622(7) 0.26624(12) 0.8326(2) 0.0451(8) Uani 1 1 d . . . . .
H3 H 0.729418 0.275910 0.887604 0.068 Uiso 1 1 calc R U . . .
O5 O 0.4635(7) 0.31495(15) 0.9463(2) 0.0539(9) Uani 1 1 d . . . . .
C11 C 0.3853(7) 0.40166(15) 0.7197(2) 0.0237(7) Uani 1 1 d . . . . .
C14 C 0.7826(8) 0.30846(15) 0.6819(3) 0.0273(8) Uani 1 1 d . . . . .
C10 C 0.0864(8) 0.43521(15) 0.8376(2) 0.0247(8) Uani 1 1 d . . . . .
C15 C 0.7014(8) 0.35442(15) 0.6138(3) 0.0270(8) Uani 1 1 d . . . . .
C9 C 0.1779(7) 0.44440(15) 0.7495(2) 0.0227(7) Uani 1 1 d . . . . .
C7 C -0.1430(8) 0.53812(16) 0.7377(3) 0.0273(8) Uani 1 1 d . . . . .
C23 C 0.5011(8) 0.40108(15) 0.6333(2) 0.0259(8) Uani 1 1 d . . . . .
C2 C -0.2249(8) 0.52624(16) 0.8264(3) 0.0280(8) Uani 1 1 d . . . . .
C8 C 0.0554(8) 0.49801(17) 0.6961(3) 0.0277(8) Uani 1 1 d . . . . .
C12 C 0.4802(8) 0.35434(16) 0.7875(3) 0.0277(8) Uani 1 1 d . . . . .
C24 C 0.3781(8) 0.34939(17) 0.8770(3) 0.0329(9) Uani 1 1 d . . . . .
C1 C -0.1246(8) 0.47140(16) 0.8769(3) 0.0275(8) Uani 1 1 d . . . . .
C13 C 0.6734(8) 0.30887(17) 0.7712(3) 0.0322(9) Uani 1 1 d . . . . .
C17 C 0.9989(8) 0.30948(17) 0.5093(3) 0.0336(9) Uani 1 1 d . . . . .
H17 H 1.073273 0.309742 0.450446 0.040 Uiso 1 1 calc R U . . .
C19 C 0.9713(8) 0.26280(17) 0.6613(3) 0.0342(9) Uani 1 1 d . . . . .
H19 H 1.025535 0.231679 0.706849 0.041 Uiso 1 1 calc R U . . .
C16 C 0.8150(8) 0.35486(17) 0.5283(3) 0.0311(9) Uani 1 1 d . . . . .
H16 H 0.766419 0.386283 0.482856 0.037 Uiso 1 1 calc R U . . .
C18 C 1.0758(9) 0.26326(18) 0.5762(3) 0.0369(10) Uani 1 1 d . . . . .
H18 H 1.200659 0.232237 0.562384 0.044 Uiso 1 1 calc R U . . .
C3 C -0.4070(9) 0.56648(18) 0.8650(3) 0.0350(9) Uani 1 1 d . . . . .
H3A H -0.463194 0.558320 0.925597 0.042 Uiso 1 1 calc R U . . .
C6 C -0.2478(8) 0.58944(17) 0.6854(3) 0.0329(9) Uani 1 1 d . . . . .
H6 H -0.197354 0.597216 0.623817 0.040 Uiso 1 1 calc R U . . .
C5 C -0.4267(9) 0.62889(18) 0.7248(3) 0.0382(10) Uani 1 1 d . . . . .
H5 H -0.497397 0.663851 0.690162 0.046 Uiso 1 1 calc R U . . .
C4 C -0.5023(9) 0.61707(19) 0.8153(3) 0.0385(10) Uani 1 1 d . . . . .
H4A H -0.620945 0.644520 0.842233 0.046 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C23 1.324(4) . ?
O4 H4 0.8400 . ?
O2 C1 1.247(5) . ?
O6 C24 1.362(5) . ?
O6 C10 1.370(4) . ?
O1 C8 1.242(4) . ?
O3 C13 1.306(4) . ?
O3 H3 0.8400 . ?
O5 C24 1.254(5) . ?
C11 C23 1.411(5) . ?
C11 C12 1.443(5) . ?
C11 C9 1.476(5) . ?
C14 C15 1.411(5) . ?
C14 C19 1.414(5) . ?
C14 C13 1.432(5) . ?
C10 C9 1.392(5) . ?
C10 C1 1.460(5) . ?
C15 C16 1.394(5) . ?
C15 C23 1.463(5) . ?
C9 C8 1.478(5) . ?
C7 C2 1.390(5) . ?
C7 C6 1.405(5) . ?
C7 C8 1.484(5) . ?
C2 C3 1.411(5) . ?
C2 C1 1.453(5) . ?
C12 C13 1.408(5) . ?
C12 C24 1.422(5) . ?
C17 C16 1.388(5) . ?
C17 C18 1.402(6) . ?
C17 H17 0.9500 . ?
C19 C18 1.366(6) . ?
C19 H19 0.9500 . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C3 C4 1.364(6) . ?
C3 H3A 0.9500 . ?
C6 C5 1.396(6) . ?
C6 H6 0.9500 . ?
C5 C4 1.400(6) . ?
C5 H5 0.9500 . ?
C4 H4A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 O4 H4 109.5 . . ?
C24 O6 C10 120.5(3) . . ?
C13 O3 H3 109.5 . . ?
C23 C11 C12 116.0(3) . . ?
C23 C11 C9 128.2(3) . . ?
C12 C11 C9 115.7(3) . . ?
C15 C14 C19 119.7(4) . . ?
C15 C14 C13 119.4(3) . . ?
C19 C14 C13 120.9(3) . . ?
O6 C10 C9 123.8(3) . . ?
O6 C10 C1 110.3(3) . . ?
C9 C10 C1 125.9(3) . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 C23 120.6(3) . . ?
C14 C15 C23 120.2(3) . . ?
C10 C9 C11 118.4(3) . . ?
C10 C9 C8 114.6(3) . . ?
C11 C9 C8 127.0(3) . . ?
C2 C7 C6 119.9(3) . . ?
C2 C7 C8 121.7(3) . . ?
C6 C7 C8 118.4(3) . . ?
O4 C23 C11 126.8(3) . . ?
O4 C23 C15 111.8(3) . . ?
C11 C23 C15 121.4(3) . . ?
C7 C2 C3 120.0(4) . . ?
C7 C2 C1 118.8(3) . . ?
C3 C2 C1 121.2(3) . . ?
O1 C8 C9 123.7(3) . . ?
O1 C8 C7 115.7(3) . . ?
C9 C8 C7 120.5(3) . . ?
C13 C12 C24 114.3(3) . . ?
C13 C12 C11 124.0(3) . . ?
C24 C12 C11 121.7(3) . . ?
O5 C24 O6 111.6(3) . . ?
O5 C24 C12 128.4(4) . . ?
O6 C24 C12 119.8(3) . . ?
O2 C1 C2 121.8(3) . . ?
O2 C1 C10 120.2(3) . . ?
C2 C1 C10 118.0(3) . . ?
O3 C13 C12 124.3(4) . . ?
O3 C13 C14 116.8(3) . . ?
C12 C13 C14 118.9(3) . . ?
C16 C17 C18 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C18 C19 C14 120.3(4) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C5 C6 C7 119.3(4) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?

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
O3 H3 O5 0.84 1.83 2.542(4) 141.1 .
O4 H4 O1 0.84 1.83 2.489(4) 133.8 .
O3 H3 O5 0.84 1.83 2.542(4) 141.1 .
O4 H4 O1 0.84 1.83 2.489(4) 133.8 .
O3 H3 O5 0.84 1.83 2.542(4) 141.1 .
O4 H4 O1 0.84 1.83 2.489(4) 133.8 .
O3 H3 O5 0.84 1.83 2.542(4) 141.1 .
O4 H4 O1 0.84 1.83 2.489(4) 133.8 .
O4 H4 O1 0.84 1.83 2.489(4) 133.8 .
O4 H4 O1 0.84 1.83 2.489(4) 133.8 .
O4 H4 O1 0.84 1.83 2.489(4) 133.8 .
O4 H4 O1 0.84 1.83 2.489(4) 133.8 .
O4 H4 O1 0.84 1.83 2.489(4) 133.8 .
O4 H4 O1 0.84 1.83 2.489(4) 133.8 .
O4 H4 O1 0.84 1.83 2.489(4) 133.8 .
O4 H4 O1 0.84 1.83 2.489(4) 133.8 .
O4 H4 O1 0.84 1.83 2.489(4) 133.8 .
O4 H4 O1 0.84 1.83 2.489(4) 133.8 .
O4 H4 O1 0.84 1.83 2.489(4) 133.8 .
O4 H4 O1 0.84 1.83 2.489(4) 133.8 .
O3 H3 O5 0.84 1.83 2.542(4) 141.1 .
O4 H4 O1 0.84 1.83 2.489(4) 133.8 .
O3 H3 O5 0.84 1.83 2.542(4) 141.1 .
O4 H4 O1 0.84 1.83 2.489(4) 133.8 .
O3 H3 O5 0.84 1.83 2.542(4) 141.1 .

_refine_diff_density_max         1.713
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.124

# 
_vrf_PLAT097_mo_TKP020218_0m_a   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.71 eA-3
RESPONSE: The composition of the compound has been established by different
analytical and spectroscopic techniques.No atom has been assigned incorrectly.
The problem likely arises due to the poor diffraction pattern of
the crystal.
;
# end validation Reply Form
# end validation Reply Form
####################################################################### 
# 
# 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_rrr_a_sqd_sqd
_database_code_depnum_ccdc_archive 'CCDC 1832208'
loop_
_audit_author_name
_audit_author_address
'RUBINA RAHAMAN'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2018-03-24 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H30 Fe N4 O8'
_chemical_formula_weight         726.51

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.834(5)
_cell_length_b                   11.435(6)
_cell_length_c                   16.182(8)
_cell_angle_alpha                82.691(16)
_cell_angle_beta                 87.388(19)
_cell_angle_gamma                74.600(15)
_cell_volume                     1740.0(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4444
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      22.41

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.492
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22258
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.269
_diffrn_reflns_theta_max         27.094
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             7289
_reflns_number_gt                4912
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.7459P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7289
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1210
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_restrained_S_all      0.814
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.75656(4) 0.54843(3) 0.73447(2) 0.03556(14) Uani 1 1 d . . . . .
O1 O 0.8327(2) 0.61309(17) 0.83018(13) 0.0479(5) Uani 1 1 d . . . . .
O4 O 0.5540(2) 1.09510(17) 0.73258(13) 0.0472(5) Uani 1 1 d . . . . .
O8 O 0.8815(2) 1.01890(19) 0.82092(13) 0.0490(5) Uani 1 1 d . . . . .
O5 O 0.7081(2) 0.69374(18) 0.64281(13) 0.0530(5) Uani 1 1 d . . . . .
O3 O 0.5688(2) 0.71633(18) 0.96293(14) 0.0538(5) Uani 1 1 d . . . . .
O7 O 0.9539(2) 0.7972(2) 0.54625(14) 0.0632(7) Uani 1 1 d . . . . .
O6 O 0.6082(2) 0.8819(2) 0.58648(15) 0.0594(6) Uani 1 1 d . . . . .
N1 N 0.9746(2) 0.4781(2) 0.69324(15) 0.0432(6) Uani 1 1 d . . . . .
N4 N 0.5384(2) 0.5959(2) 0.78162(16) 0.0434(6) Uani 1 1 d . . . . .
N3 N 0.7414(2) 0.38358(19) 0.82298(14) 0.0379(5) Uani 1 1 d . . . . .
O2 O 0.9017(2) 0.7153(2) 0.91861(16) 0.0700(8) Uani 1 1 d . . . . .
N2 N 0.7401(2) 0.4205(2) 0.64246(15) 0.0414(5) Uani 1 1 d . . . . .
C12 C 0.7985(2) 0.9041(2) 0.73406(16) 0.0309(5) Uani 1 1 d . . . . .
C11 C 0.6798(3) 0.9013(2) 0.79432(16) 0.0316(5) Uani 1 1 d . . . . .
C21 C 1.0207(3) 0.9757(2) 0.70058(17) 0.0342(6) Uani 1 1 d . . . . .
C10 C 0.5592(3) 1.0128(2) 0.78931(16) 0.0325(5) Uani 1 1 d . . . . .
C9 C 0.4497(3) 1.0210(2) 0.85507(16) 0.0347(6) Uani 1 1 d . . . . .
C2 C 0.6856(3) 0.8084(2) 0.85468(15) 0.0317(5) Uani 1 1 d . . . . .
C3 C 0.5674(3) 0.8073(2) 0.91487(16) 0.0360(6) Uani 1 1 d . . . . .
C4 C 0.4505(3) 0.9212(2) 0.91456(16) 0.0359(6) Uani 1 1 d . . . . .
C16 C 1.0398(3) 0.9182(2) 0.62834(16) 0.0359(6) Uani 1 1 d . . . . .
C13 C 0.8113(2) 0.8550(2) 0.66214(15) 0.0311(5) Uani 1 1 d . . . . .
C14 C 0.6995(3) 0.8056(2) 0.62822(16) 0.0342(6) Uani 1 1 d . . . . .
C22 C 0.9003(3) 0.9688(2) 0.75795(16) 0.0339(6) Uani 1 1 d . . . . .
C15 C 0.9381(3) 0.8528(2) 0.60683(17) 0.0374(6) Uani 1 1 d . . . . .
C20 C 1.1170(3) 1.0372(3) 0.7208(2) 0.0444(7) Uani 1 1 d . . . . .
H20 H 1.1048 1.0757 0.7703 0.053 Uiso 1 1 calc R U . . .
C1 C 0.8175(3) 0.7024(2) 0.86960(17) 0.0372(6) Uani 1 1 d . . . . .
C8 C 0.3456(3) 1.1302(3) 0.85950(19) 0.0457(7) Uani 1 1 d . . . . .
H8 H 0.3452 1.1990 0.8197 0.055 Uiso 1 1 calc R U . . .
C23 C 0.6861(3) 0.3065(2) 0.77377(19) 0.0432(7) Uani 1 1 d . . . . .
H23A H 0.5834 0.3418 0.7659 0.052 Uiso 1 1 calc R U . . .
H23B H 0.7007 0.2236 0.8045 0.052 Uiso 1 1 calc R U . . .
C19 C 1.2305(3) 1.0416(3) 0.6680(2) 0.0498(7) Uani 1 1 d . . . . .
H19 H 1.2961 1.0841 0.6812 0.060 Uiso 1 1 calc R U . . .
C36 C 0.5128(3) 0.5257(2) 0.85057(18) 0.0401(6) Uani 1 1 d . . . . .
C18 C 1.2496(3) 0.9853(3) 0.5967(2) 0.0537(8) Uani 1 1 d . . . . .
H18 H 1.3282 0.9891 0.5611 0.064 Uiso 1 1 calc R U . . .
C31 C 1.0902(3) 0.4833(3) 0.7317(2) 0.0505(8) Uani 1 1 d . . . . .
H31 H 1.0791 0.5256 0.7794 0.061 Uiso 1 1 calc R U . . .
C27 C 0.9913(3) 0.4167(3) 0.62584(17) 0.0425(7) Uani 1 1 d . . . . .
C24 C 0.7589(3) 0.2979(3) 0.6901(2) 0.0459(7) Uani 1 1 d . . . . .
H24A H 0.7198 0.2463 0.6581 0.055 Uiso 1 1 calc R U . . .
H24B H 0.8608 0.2587 0.6980 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2437(3) 1.1387(3) 0.9212(2) 0.0567(9) Uani 1 1 d . . . . .
H7 H 0.1735 1.2134 0.9241 0.068 Uiso 1 1 calc R U . . .
C37 C 0.6380(3) 0.4309(3) 0.88766(18) 0.0451(7) Uani 1 1 d . . . . .
H37A H 0.6839 0.4669 0.9275 0.054 Uiso 1 1 calc R U . . .
H37B H 0.6062 0.3625 0.9189 0.054 Uiso 1 1 calc R U . . .
C5 C 0.3452(3) 0.9301(3) 0.97507(19) 0.0491(7) Uani 1 1 d . . . . .
H5 H 0.3431 0.8611 1.0141 0.059 Uiso 1 1 calc R U . . .
C32 C 0.4319(3) 0.6880(3) 0.7495(2) 0.0544(8) Uani 1 1 d . . . . .
H32 H 0.4486 0.7374 0.7003 0.065 Uiso 1 1 calc R U . . .
C17 C 1.1551(3) 0.9231(3) 0.57642(19) 0.0491(7) Uani 1 1 d . . . . .
H17 H 1.1690 0.8840 0.5272 0.059 Uiso 1 1 calc R U . . .
C30 C 1.2243(3) 0.4297(3) 0.7048(2) 0.0578(9) Uani 1 1 d . . . . .
H30 H 1.3041 0.4366 0.7329 0.069 Uiso 1 1 calc R U . . .
C35 C 0.3806(3) 0.5434(3) 0.8876(2) 0.0512(7) Uani 1 1 d . . . . .
H35 H 0.3642 0.4896 0.9344 0.061 Uiso 1 1 calc R U . . .
C019 C 0.8757(3) 0.3137(3) 0.8635(2) 0.0523(8) Uani 1 1 d . . . . .
H01A H 0.8583 0.2479 0.9042 0.078 Uiso 1 1 calc R U . . .
H01B H 0.9141 0.3684 0.8919 0.078 Uiso 1 1 calc R U . . .
H01C H 0.9434 0.2786 0.8212 0.078 Uiso 1 1 calc R U . . .
C6 C 0.2432(3) 1.0387(3) 0.9789(2) 0.0571(9) Uani 1 1 d . . . . .
H6 H 0.1725 1.0448 1.0214 0.069 Uiso 1 1 calc R U . . .
C28 C 1.1232(3) 0.3590(3) 0.5970(2) 0.0525(8) Uani 1 1 d . . . . .
H28 H 1.1325 0.3148 0.5502 0.063 Uiso 1 1 calc R U . . .
C26 C 0.8570(3) 0.4206(3) 0.58258(19) 0.0536(8) Uani 1 1 d . . . . .
H26A H 0.8315 0.4951 0.5419 0.064 Uiso 1 1 calc R U . . .
H26B H 0.8728 0.3488 0.5515 0.064 Uiso 1 1 calc R U . . .
C34 C 0.2723(3) 0.6409(3) 0.8553(3) 0.0640(10) Uani 1 1 d . . . . .
H34 H 0.1814 0.6574 0.8808 0.077 Uiso 1 1 calc R U . . .
C25 C 0.6053(3) 0.4583(3) 0.5963(2) 0.0603(9) Uani 1 1 d . . . . .
H25A H 0.5970 0.5383 0.5638 0.091 Uiso 1 1 calc R U . . .
H25B H 0.5262 0.4638 0.6359 0.091 Uiso 1 1 calc R U . . .
H25C H 0.6039 0.3980 0.5587 0.091 Uiso 1 1 calc R U . . .
C33 C 0.2996(3) 0.7132(3) 0.7853(3) 0.0653(10) Uani 1 1 d . . . . .
H33 H 0.2272 0.7805 0.7617 0.078 Uiso 1 1 calc R U . . .
C29 C 1.2416(3) 0.3660(3) 0.6369(2) 0.0585(9) Uani 1 1 d . . . . .
H29 H 1.3333 0.3275 0.6177 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.048(2) . ?
Fe1 O5 2.050(2) . ?
Fe1 N1 2.186(2) . ?
Fe1 N4 2.195(3) . ?
Fe1 N3 2.252(2) . ?
Fe1 N2 2.255(2) . ?
O1 C1 1.244(3) . ?
O4 C10 1.221(3) . ?
O8 C22 1.215(3) . ?
O5 C14 1.252(3) . ?
O3 C3 1.214(3) . ?
O7 C15 1.217(3) . ?
O6 C14 1.230(3) . ?
N1 C31 1.339(4) . ?
N1 C27 1.351(4) . ?
N4 C32 1.342(4) . ?
N4 C36 1.344(4) . ?
N3 C23 1.477(4) . ?
N3 C019 1.482(3) . ?
N3 C37 1.475(4) . ?
O2 C1 1.222(3) . ?
N2 C26 1.469(4) . ?
N2 C24 1.481(4) . ?
N2 C25 1.485(4) . ?
C12 C13 1.342(3) . ?
C12 C22 1.484(4) . ?
C12 C11 1.491(4) . ?
C11 C2 1.340(4) . ?
C11 C10 1.489(3) . ?
C21 C20 1.393(4) . ?
C21 C16 1.395(4) . ?
C21 C22 1.483(4) . ?
C10 C9 1.473(4) . ?
C9 C4 1.394(4) . ?
C9 C8 1.396(4) . ?
C2 C3 1.484(4) . ?
C2 C1 1.526(3) . ?
C3 C4 1.491(4) . ?
C4 C5 1.386(4) . ?
C16 C17 1.389(4) . ?
C16 C15 1.475(4) . ?
C13 C15 1.498(4) . ?
C13 C14 1.515(4) . ?
C20 C19 1.383(4) . ?
C20 H20 0.9500 . ?
C8 C7 1.376(4) . ?
C8 H8 0.9500 . ?
C23 C24 1.504(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C19 C18 1.373(5) . ?
C19 H19 0.9500 . ?
C36 C35 1.382(4) . ?
C36 C37 1.499(4) . ?
C18 C17 1.384(4) . ?
C18 H18 0.9500 . ?
C31 C30 1.376(4) . ?
C31 H31 0.9500 . ?
C27 C28 1.379(4) . ?
C27 C26 1.511(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C7 C6 1.383(5) . ?
C7 H7 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C5 C6 1.380(5) . ?
C5 H5 0.9500 . ?
C32 C33 1.373(5) . ?
C32 H32 0.9500 . ?
C17 H17 0.9500 . ?
C30 C29 1.374(5) . ?
C30 H30 0.9500 . ?
C35 C34 1.387(5) . ?
C35 H35 0.9500 . ?
C019 H01A 0.9800 . ?
C019 H01B 0.9800 . ?
C019 H01C 0.9800 . ?
C6 H6 0.9500 . ?
C28 C29 1.383(5) . ?
C28 H28 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C34 C33 1.375(6) . ?
C34 H34 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C33 H33 0.9500 . ?
C29 H29 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O5 104.97(9) . . ?
O1 Fe1 N1 88.14(9) . . ?
O5 Fe1 N1 95.64(10) . . ?
O1 Fe1 N4 93.60(9) . . ?
O5 Fe1 N4 90.45(9) . . ?
N1 Fe1 N4 173.01(9) . . ?
O1 Fe1 N3 88.62(9) . . ?
O5 Fe1 N3 161.39(8) . . ?
N1 Fe1 N3 97.49(9) . . ?
N4 Fe1 N3 75.81(9) . . ?
O1 Fe1 N2 159.33(8) . . ?
O5 Fe1 N2 90.34(9) . . ?
N1 Fe1 N2 76.39(9) . . ?
N4 Fe1 N2 100.21(9) . . ?
N3 Fe1 N2 80.04(9) . . ?
C1 O1 Fe1 144.58(17) . . ?
C14 O5 Fe1 142.51(18) . . ?
C31 N1 C27 118.3(2) . . ?
C31 N1 Fe1 126.05(19) . . ?
C27 N1 Fe1 115.44(18) . . ?
C32 N4 C36 118.3(3) . . ?
C32 N4 Fe1 126.5(2) . . ?
C36 N4 Fe1 115.22(17) . . ?
C23 N3 C019 111.1(2) . . ?
C23 N3 C37 110.4(2) . . ?
C019 N3 C37 109.0(2) . . ?
C23 N3 Fe1 105.87(17) . . ?
C019 N3 Fe1 114.77(19) . . ?
C37 N3 Fe1 105.59(16) . . ?
C26 N2 C24 110.4(2) . . ?
C26 N2 C25 108.8(3) . . ?
C24 N2 C25 111.1(2) . . ?
C26 N2 Fe1 106.07(17) . . ?
C24 N2 Fe1 106.78(17) . . ?
C25 N2 Fe1 113.64(19) . . ?
C13 C12 C22 121.9(2) . . ?
C13 C12 C11 122.9(2) . . ?
C22 C12 C11 115.1(2) . . ?
C2 C11 C10 121.1(2) . . ?
C2 C11 C12 122.2(2) . . ?
C10 C11 C12 116.5(2) . . ?
C20 C21 C16 120.2(3) . . ?
C20 C21 C22 119.3(2) . . ?
C16 C21 C22 120.4(2) . . ?
O4 C10 C9 121.7(2) . . ?
O4 C10 C11 120.2(2) . . ?
C9 C10 C11 118.1(2) . . ?
C4 C9 C8 119.3(3) . . ?
C4 C9 C10 120.6(2) . . ?
C8 C9 C10 120.0(3) . . ?
C11 C2 C3 121.7(2) . . ?
C11 C2 C1 122.2(2) . . ?
C3 C2 C1 116.0(2) . . ?
O3 C3 C2 120.2(2) . . ?
O3 C3 C4 122.2(2) . . ?
C2 C3 C4 117.7(2) . . ?
C5 C4 C9 119.7(3) . . ?
C5 C4 C3 120.2(3) . . ?
C9 C4 C3 120.0(2) . . ?
C17 C16 C21 119.6(3) . . ?
C17 C16 C15 120.1(3) . . ?
C21 C16 C15 120.3(2) . . ?
C12 C13 C15 120.6(2) . . ?
C12 C13 C14 124.1(2) . . ?
C15 C13 C14 115.2(2) . . ?
O6 C14 O5 126.0(3) . . ?
O6 C14 C13 115.0(2) . . ?
O5 C14 C13 119.0(2) . . ?
O8 C22 C21 121.4(2) . . ?
O8 C22 C12 120.5(2) . . ?
C21 C22 C12 118.0(2) . . ?
O7 C15 C16 122.5(3) . . ?
O7 C15 C13 119.2(2) . . ?
C16 C15 C13 118.4(2) . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
O2 C1 O1 125.6(2) . . ?
O2 C1 C2 115.8(2) . . ?
O1 C1 C2 118.6(2) . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
N3 C23 C24 110.8(2) . . ?
N3 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
N4 C36 C35 122.2(3) . . ?
N4 C36 C37 116.0(2) . . ?
C35 C36 C37 121.7(3) . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
N1 C31 C30 122.6(3) . . ?
N1 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
N1 C27 C28 121.7(3) . . ?
N1 C27 C26 115.5(2) . . ?
C28 C27 C26 122.7(3) . . ?
C23 C24 N2 111.0(2) . . ?
C23 C24 H24A 109.4 . . ?
N2 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
N2 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
N3 C37 C36 111.6(2) . . ?
N3 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
N3 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
N4 C32 C33 122.2(3) . . ?
N4 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C29 C30 C31 119.2(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C36 C35 C34 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
N3 C019 H01A 109.5 . . ?
N3 C019 H01B 109.5 . . ?
H01A C019 H01B 109.5 . . ?
N3 C019 H01C 109.5 . . ?
H01A C019 H01C 109.5 . . ?
H01B C019 H01C 109.5 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
N2 C26 C27 111.4(2) . . ?
N2 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
N2 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C33 C34 C35 118.4(3) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C30 C29 C28 118.8(3) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?

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
C28 H28 O7 0.95 2.45 3.327(4) 153.3 2_766
C35 H35 O3 0.95 2.65 3.524(4) 153.3 2_667
C32 H32 O5 0.95 2.62 3.163(4) 116.8 .
C31 H31 O1 0.95 2.51 3.065(4) 117.6 .
C23 H23B O8 0.99 2.53 3.351(4) 140.5 1_545
C28 H28 O7 0.95 2.45 3.327(4) 153.3 2_766
C35 H35 O3 0.95 2.65 3.524(4) 153.3 2_667
C32 H32 O5 0.95 2.62 3.163(4) 116.8 .
C31 H31 O1 0.95 2.51 3.065(4) 117.6 .
C23 H23B O8 0.99 2.53 3.351(4) 140.5 1_545

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.061

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_mo_TKP020518_0m
_database_code_depnum_ccdc_archive 'CCDC 1940079'
loop_
_audit_author_name
_audit_author_address
'Sandip Munshi'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2019-07-12 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H32 Fe N4 O7'
_chemical_formula_weight         760.56

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0769(15)
_cell_length_b                   11.7420(19)
_cell_length_c                   16.983(3)
_cell_angle_alpha                70.805(5)
_cell_angle_beta                 75.569(5)
_cell_angle_gamma                86.174(6)
_cell_volume                     1655.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3144
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      23.45

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.519
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_T_max  0.949
_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12848
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.370
_diffrn_reflns_theta_max         23.45
_diffrn_reflns_theta_full        23.45
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4065
_reflns_number_gt                3058
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.5616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4065
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1831
_refine_ls_wR_factor_gt          0.1641
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.32156(8) 0.52933(7) 0.25605(5) 0.0194(3) Uani 1 1 d . . . . .
O1 O 0.2960(4) 0.4241(3) 0.1898(2) 0.0215(9) Uani 1 1 d . . . . .
O2 O 0.1510(4) 0.4243(4) 0.0715(3) 0.0295(10) Uani 1 1 d . . . . .
O3 O 0.5788(4) 0.1139(4) 0.2189(3) 0.0319(10) Uani 1 1 d . . . . .
O4 O 0.3924(4) 0.2520(3) 0.4975(2) 0.0268(9) Uani 1 1 d . . . . .
O5 O 0.0786(4) 0.2227(3) 0.4431(2) 0.0279(10) Uani 1 1 d . . . . .
O6 O 0.1867(4) 0.4044(3) 0.3669(2) 0.0235(9) Uani 1 1 d . . . . .
O7 O 0.2559(4) -0.0015(4) 0.2898(3) 0.0314(10) Uani 1 1 d . . . . .
N1 N 0.4382(5) 0.6989(4) 0.1606(3) 0.0215(11) Uani 1 1 d . . . . .
N2 N 0.3514(5) 0.6231(4) 0.3447(3) 0.0213(11) Uani 1 1 d . . . . .
N3 N 0.1099(5) 0.6432(4) 0.2741(3) 0.0203(11) Uani 1 1 d . . . . .
N4 N 0.5623(5) 0.4800(4) 0.2749(3) 0.0217(11) Uani 1 1 d . . . . .
C1 C 0.2526(6) 0.3204(5) 0.1918(3) 0.0207(13) Uani 1 1 d . . . . .
C2 C 0.1656(6) 0.3279(5) 0.1250(4) 0.0214(13) Uani 1 1 d . . . . .
C3 C 0.1003(6) 0.2157(5) 0.1250(3) 0.0228(13) Uani 1 1 d . . . . .
C4 C 0.0061(6) 0.2208(5) 0.0709(3) 0.0272(14) Uani 1 1 d . . . . .
H1 H -0.021440 0.296726 0.036318 0.033 Uiso 1 1 calc R U . . .
C5 C -0.0474(7) 0.1163(5) 0.0673(4) 0.0349(16) Uani 1 1 d . . . . .
H2 H -0.111961 0.120227 0.030209 0.042 Uiso 1 1 calc R U . . .
C6 C -0.0075(7) 0.0056(5) 0.1175(4) 0.0347(16) Uani 1 1 d . . . . .
H8 H -0.043293 -0.066247 0.113791 0.042 Uiso 1 1 calc R U . . .
C7 C 0.0835(6) -0.0019(5) 0.1728(4) 0.0296(15) Uani 1 1 d . . . . .
H3 H 0.110258 -0.078381 0.207100 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1362(6) 0.1034(5) 0.1783(3) 0.0250(14) Uani 1 1 d . . . . .
C9 C 0.2318(6) 0.0983(5) 0.2396(4) 0.0222(13) Uani 1 1 d . . . . .
C10 C 0.2852(6) 0.2098(5) 0.2428(3) 0.0216(13) Uani 1 1 d . . . . .
C11 C 0.3811(6) 0.1943(5) 0.3050(3) 0.0206(13) Uani 1 1 d . . . . .
C12 C 0.3388(6) 0.2304(5) 0.3744(3) 0.0196(13) Uani 1 1 d . . . . .
C13 C 0.4333(6) 0.2110(5) 0.4375(4) 0.0219(13) Uani 1 1 d . . . . .
C14 C 0.5746(6) 0.1434(5) 0.4249(4) 0.0233(14) Uani 1 1 d . . . . .
C15 C 0.6247(6) 0.1086(5) 0.3515(4) 0.0239(14) Uani 1 1 d . . . . .
C16 C 0.5325(6) 0.1363(5) 0.2858(4) 0.0234(14) Uani 1 1 d . . . . .
C17 C 0.7622(6) 0.0512(5) 0.3386(4) 0.0282(15) Uani 1 1 d . . . . .
H4 H 0.797496 0.029593 0.287938 0.034 Uiso 1 1 calc R U . . .
C18 C 0.8483(7) 0.0250(5) 0.3978(4) 0.0341(16) Uani 1 1 d . . . . .
H7 H 0.942588 -0.014599 0.387972 0.041 Uiso 1 1 calc R U . . .
C19 C 0.7978(7) 0.0563(5) 0.4729(4) 0.0316(15) Uani 1 1 d . . . . .
H5 H 0.856492 0.036417 0.514571 0.038 Uiso 1 1 calc R U . . .
C20 C 0.6626(6) 0.1161(5) 0.4860(4) 0.0265(14) Uani 1 1 d . . . . .
H6 H 0.628877 0.138795 0.536283 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1874(6) 0.2894(5) 0.3959(3) 0.0200(13) Uani 1 1 d . . . . .
C22 C 0.4855(6) 0.7313(5) 0.0731(4) 0.0237(14) Uani 1 1 d . . . . .
C23 C 0.4415(7) 0.6532(5) 0.0282(4) 0.0332(15) Uani 1 1 d . . . . .
H11 H 0.532074 0.613704 0.004393 0.050 Uiso 1 1 calc R U . . .
H9 H 0.396551 0.702972 -0.018474 0.050 Uiso 1 1 calc R U . . .
H10 H 0.367184 0.591823 0.069166 0.050 Uiso 1 1 calc R U . . .
C24 C 0.5719(7) 0.8346(5) 0.0258(4) 0.0344(16) Uani 1 1 d . . . . .
H12 H 0.603371 0.855488 -0.034955 0.041 Uiso 1 1 calc R U . . .
C25 C 0.6128(7) 0.9078(5) 0.0664(4) 0.0375(16) Uani 1 1 d . . . . .
H32 H 0.674699 0.977860 0.034339 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5619(6) 0.8769(5) 0.1542(4) 0.0309(15) Uani 1 1 d . . . . .
H13 H 0.585004 0.926879 0.183679 0.037 Uiso 1 1 calc R U . . .
C27 C 0.4773(6) 0.7729(5) 0.1985(4) 0.0251(14) Uani 1 1 d . . . . .
C28 C 0.4175(6) 0.7449(5) 0.2948(4) 0.0268(14) Uani 1 1 d . . . . .
H14 H 0.502155 0.757198 0.318494 0.032 Uiso 1 1 calc R U . . .
H31 H 0.338856 0.804653 0.304572 0.032 Uiso 1 1 calc R U . . .
C29 C 0.1978(6) 0.6299(5) 0.3994(3) 0.0245(14) Uani 1 1 d . . . . .
H15 H 0.200877 0.687827 0.430166 0.029 Uiso 1 1 calc R U . . .
H22 H 0.168308 0.549794 0.442850 0.029 Uiso 1 1 calc R U . . .
C30 C 0.0806(6) 0.6688(5) 0.3475(3) 0.0201(13) Uani 1 1 d . . . . .
C31 C 0.0045(6) 0.6729(5) 0.2264(4) 0.0214(13) Uani 1 1 d . . . . .
C32 C -0.1311(6) 0.7246(5) 0.2546(4) 0.0275(14) Uani 1 1 d . . . . .
H16 H -0.205266 0.742293 0.221666 0.033 Uiso 1 1 calc R U . . .
C33 C -0.1591(6) 0.7505(5) 0.3300(4) 0.0273(14) Uani 1 1 d . . . . .
H17 H -0.252111 0.786053 0.349686 0.033 Uiso 1 1 calc R U . . .
C34 C -0.0495(6) 0.7239(5) 0.3770(4) 0.0257(14) Uani 1 1 d . . . . .
H18 H -0.064030 0.743342 0.428404 0.031 Uiso 1 1 calc R U . . .
C35 C 0.0426(7) 0.6489(5) 0.1430(4) 0.0292(14) Uani 1 1 d . . . . .
H19 H 0.122841 0.705325 0.102186 0.044 Uiso 1 1 calc R U . . .
H20 H -0.048139 0.659397 0.120031 0.044 Uiso 1 1 calc R U . . .
H21 H 0.078304 0.566003 0.151706 0.044 Uiso 1 1 calc R U . . .
C36 C 0.4498(6) 0.5464(5) 0.3972(4) 0.0234(13) Uani 1 1 d . . . . .
H30 H 0.387581 0.479138 0.442719 0.028 Uiso 1 1 calc R U . . .
H29 H 0.489820 0.594466 0.425716 0.028 Uiso 1 1 calc R U . . .
C37 C 0.5810(6) 0.4950(5) 0.3470(4) 0.0219(13) Uani 1 1 d . . . . .
C38 C 0.6776(6) 0.4292(5) 0.2303(4) 0.0267(14) Uani 1 1 d . . . . .
C39 C 0.8052(6) 0.3864(5) 0.2606(4) 0.0310(15) Uani 1 1 d . . . . .
H25 H 0.881065 0.346358 0.230153 0.037 Uiso 1 1 calc R U . . .
C40 C 0.8229(6) 0.4013(5) 0.3346(4) 0.0287(15) Uani 1 1 d . . . . .
H23 H 0.910844 0.372482 0.355467 0.034 Uiso 1 1 calc R U . . .
C41 C 0.7109(6) 0.4590(5) 0.3781(4) 0.0259(14) Uani 1 1 d . . . . .
H24 H 0.721883 0.473820 0.428102 0.031 Uiso 1 1 calc R U . . .
C42 C 0.6640(7) 0.4218(5) 0.1458(4) 0.0325(15) Uani 1 1 d . . . . .
H27 H 0.556296 0.421969 0.145226 0.049 Uiso 1 1 calc R U . . .
H26 H 0.710311 0.347235 0.137991 0.049 Uiso 1 1 calc R U . . .
H28 H 0.716459 0.491319 0.099113 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.983(3) . ?
Fe1 O6 2.114(4) . ?
Fe1 N2 2.211(4) . ?
Fe1 N1 2.240(4) . ?
Fe1 N3 2.281(4) . ?
Fe1 N4 2.295(4) . ?
O1 C1 1.291(6) . ?
O2 C2 1.220(6) . ?
O3 C16 1.217(6) . ?
O4 C13 1.232(6) . ?
O5 C21 1.235(6) . ?
O6 C21 1.277(6) . ?
O7 C9 1.245(6) . ?
N1 C27 1.347(7) . ?
N1 C22 1.369(7) . ?
N2 C36 1.472(7) . ?
N2 C28 1.479(7) . ?
N2 C29 1.483(7) . ?
N3 C30 1.338(6) . ?
N3 C31 1.359(7) . ?
N4 C37 1.345(7) . ?
N4 C38 1.358(7) . ?
C1 C10 1.364(7) . ?
C1 C2 1.514(8) . ?
C2 C3 1.481(7) . ?
C3 C4 1.387(7) . ?
C3 C8 1.404(8) . ?
C4 C5 1.374(8) . ?
C4 H1 0.9500 . ?
C5 C6 1.383(8) . ?
C5 H2 0.9500 . ?
C6 C7 1.377(8) . ?
C6 H8 0.9500 . ?
C7 C8 1.393(7) . ?
C7 H3 0.9500 . ?
C8 C9 1.498(8) . ?
C9 C10 1.448(7) . ?
C10 C11 1.488(7) . ?
C11 C12 1.341(7) . ?
C11 C16 1.502(8) . ?
C12 C13 1.486(7) . ?
C12 C21 1.514(7) . ?
C13 C14 1.470(8) . ?
C14 C15 1.398(8) . ?
C14 C20 1.406(8) . ?
C15 C17 1.382(8) . ?
C15 C16 1.497(8) . ?
C17 C18 1.368(8) . ?
C17 H4 0.9500 . ?
C18 C19 1.403(8) . ?
C18 H7 0.9500 . ?
C19 C20 1.378(8) . ?
C19 H5 0.9500 . ?
C20 H6 0.9500 . ?
C22 C24 1.380(8) . ?
C22 C23 1.497(8) . ?
C23 H11 0.9800 . ?
C23 H9 0.9800 . ?
C23 H10 0.9800 . ?
C24 C25 1.383(8) . ?
C24 H12 0.9500 . ?
C25 C26 1.375(9) . ?
C25 H32 0.9500 . ?
C26 C27 1.371(8) . ?
C26 H13 0.9500 . ?
C27 C28 1.518(8) . ?
C28 H14 0.9900 . ?
C28 H31 0.9900 . ?
C29 C30 1.501(7) . ?
C29 H15 0.9900 . ?
C29 H22 0.9900 . ?
C30 C34 1.371(7) . ?
C31 C32 1.383(8) . ?
C31 C35 1.488(7) . ?
C32 C33 1.371(8) . ?
C32 H16 0.9500 . ?
C33 C34 1.383(8) . ?
C33 H17 0.9500 . ?
C34 H18 0.9500 . ?
C35 H19 0.9800 . ?
C35 H20 0.9800 . ?
C35 H21 0.9800 . ?
C36 C37 1.499(8) . ?
C36 H30 0.9900 . ?
C36 H29 0.9900 . ?
C37 C41 1.395(8) . ?
C38 C39 1.381(8) . ?
C38 C42 1.501(8) . ?
C39 C40 1.373(8) . ?
C39 H25 0.9500 . ?
C40 C41 1.379(8) . ?
C40 H23 0.9500 . ?
C41 H24 0.9500 . ?
C42 H27 0.9800 . ?
C42 H26 0.9800 . ?
C42 H28 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
O1 Fe1 O6 88.45(14) . . ?
O1 Fe1 N2 172.02(15) . . ?
O6 Fe1 N2 85.16(15) . . ?
O1 Fe1 N1 106.78(15) . . ?
O6 Fe1 N1 163.02(15) . . ?
N2 Fe1 N1 80.22(16) . . ?
O1 Fe1 N3 109.50(15) . . ?
O6 Fe1 N3 81.27(15) . . ?
N2 Fe1 N3 74.27(15) . . ?
N1 Fe1 N3 86.46(15) . . ?
O1 Fe1 N4 101.01(15) . . ?
O6 Fe1 N4 101.61(15) . . ?
N2 Fe1 N4 75.67(15) . . ?
N1 Fe1 N4 83.16(15) . . ?
N3 Fe1 N4 149.45(15) . . ?
C1 O1 Fe1 147.2(3) . . ?
C21 O6 Fe1 131.6(3) . . ?
C27 N1 C22 117.4(5) . . ?
C27 N1 Fe1 112.5(4) . . ?
C22 N1 Fe1 129.8(3) . . ?
C36 N2 C28 112.8(4) . . ?
C36 N2 C29 110.2(4) . . ?
C28 N2 C29 111.2(4) . . ?
C36 N2 Fe1 106.3(3) . . ?
C28 N2 Fe1 109.7(3) . . ?
C29 N2 Fe1 106.3(3) . . ?
C30 N3 C31 118.1(4) . . ?
C30 N3 Fe1 113.0(3) . . ?
C31 N3 Fe1 128.3(3) . . ?
C37 N4 C38 117.6(5) . . ?
C37 N4 Fe1 111.8(3) . . ?
C38 N4 Fe1 130.3(4) . . ?
O1 C1 C10 127.0(5) . . ?
O1 C1 C2 113.7(5) . . ?
C10 C1 C2 119.2(5) . . ?
O2 C2 C3 120.5(5) . . ?
O2 C2 C1 120.7(5) . . ?
C3 C2 C1 118.8(5) . . ?
C4 C3 C8 119.7(5) . . ?
C4 C3 C2 120.3(5) . . ?
C8 C3 C2 120.1(5) . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H1 119.9 . . ?
C3 C4 H1 119.9 . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 H2 120.0 . . ?
C6 C5 H2 120.0 . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H8 119.6 . . ?
C5 C6 H8 119.6 . . ?
C6 C7 C8 119.7(6) . . ?
C6 C7 H3 120.2 . . ?
C8 C7 H3 120.2 . . ?
C7 C8 C3 119.4(5) . . ?
C7 C8 C9 121.0(5) . . ?
C3 C8 C9 119.6(5) . . ?
O7 C9 C10 121.8(5) . . ?
O7 C9 C8 118.9(5) . . ?
C10 C9 C8 119.2(5) . . ?
C1 C10 C9 122.7(5) . . ?
C1 C10 C11 122.6(5) . . ?
C9 C10 C11 114.7(5) . . ?
C12 C11 C10 123.3(5) . . ?
C12 C11 C16 120.3(5) . . ?
C10 C11 C16 116.4(5) . . ?
C11 C12 C13 122.8(5) . . ?
C11 C12 C21 122.0(5) . . ?
C13 C12 C21 115.2(4) . . ?
O4 C13 C14 122.4(5) . . ?
O4 C13 C12 119.8(5) . . ?
C14 C13 C12 117.8(5) . . ?
C15 C14 C20 119.6(5) . . ?
C15 C14 C13 120.6(5) . . ?
C20 C14 C13 119.8(5) . . ?
C17 C15 C14 119.6(5) . . ?
C17 C15 C16 119.9(5) . . ?
C14 C15 C16 120.4(5) . . ?
O3 C16 C15 121.5(5) . . ?
O3 C16 C11 121.0(5) . . ?
C15 C16 C11 117.5(5) . . ?
C18 C17 C15 120.9(6) . . ?
C18 C17 H4 119.5 . . ?
C15 C17 H4 119.5 . . ?
C17 C18 C19 120.2(6) . . ?
C17 C18 H7 119.9 . . ?
C19 C18 H7 119.9 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H5 120.1 . . ?
C18 C19 H5 120.1 . . ?
C19 C20 C14 119.9(6) . . ?
C19 C20 H6 120.0 . . ?
C14 C20 H6 120.0 . . ?
O5 C21 O6 126.2(5) . . ?
O5 C21 C12 117.3(5) . . ?
O6 C21 C12 116.4(5) . . ?
N1 C22 C24 121.1(5) . . ?
N1 C22 C23 119.2(5) . . ?
C24 C22 C23 119.7(5) . . ?
C22 C23 H11 109.5 . . ?
C22 C23 H9 109.5 . . ?
H11 C23 H9 109.5 . . ?
C22 C23 H10 109.5 . . ?
H11 C23 H10 109.5 . . ?
H9 C23 H10 109.5 . . ?
C22 C24 C25 120.4(6) . . ?
C22 C24 H12 119.8 . . ?
C25 C24 H12 119.8 . . ?
C26 C25 C24 118.4(6) . . ?
C26 C25 H32 120.8 . . ?
C24 C25 H32 120.8 . . ?
C27 C26 C25 119.1(6) . . ?
C27 C26 H13 120.4 . . ?
C25 C26 H13 120.4 . . ?
N1 C27 C26 123.6(5) . . ?
N1 C27 C28 119.0(5) . . ?
C26 C27 C28 117.4(5) . . ?
N2 C28 C27 117.2(4) . . ?
N2 C28 H14 108.0 . . ?
C27 C28 H14 108.0 . . ?
N2 C28 H31 108.0 . . ?
C27 C28 H31 108.0 . . ?
H14 C28 H31 107.2 . . ?
N2 C29 C30 111.9(4) . . ?
N2 C29 H15 109.2 . . ?
C30 C29 H15 109.2 . . ?
N2 C29 H22 109.2 . . ?
C30 C29 H22 109.2 . . ?
H15 C29 H22 107.9 . . ?
N3 C30 C34 123.5(5) . . ?
N3 C30 C29 116.0(5) . . ?
C34 C30 C29 120.5(5) . . ?
N3 C31 C32 120.8(5) . . ?
N3 C31 C35 117.2(5) . . ?
C32 C31 C35 122.0(5) . . ?
C33 C32 C31 120.3(5) . . ?
C33 C32 H16 119.8 . . ?
C31 C32 H16 119.8 . . ?
C32 C33 C34 118.8(5) . . ?
C32 C33 H17 120.6 . . ?
C34 C33 H17 120.6 . . ?
C30 C34 C33 118.5(5) . . ?
C30 C34 H18 120.8 . . ?
C33 C34 H18 120.8 . . ?
C31 C35 H19 109.5 . . ?
C31 C35 H20 109.5 . . ?
H19 C35 H20 109.5 . . ?
C31 C35 H21 109.5 . . ?
H19 C35 H21 109.5 . . ?
H20 C35 H21 109.5 . . ?
N2 C36 C37 113.8(4) . . ?
N2 C36 H30 108.8 . . ?
C37 C36 H30 108.8 . . ?
N2 C36 H29 108.8 . . ?
C37 C36 H29 108.8 . . ?
H30 C36 H29 107.7 . . ?
N4 C37 C41 123.1(5) . . ?
N4 C37 C36 116.7(5) . . ?
C41 C37 C36 120.0(5) . . ?
N4 C38 C39 121.5(5) . . ?
N4 C38 C42 118.1(5) . . ?
C39 C38 C42 120.4(5) . . ?
C40 C39 C38 120.4(6) . . ?
C40 C39 H25 119.8 . . ?
C38 C39 H25 119.8 . . ?
C39 C40 C41 118.8(6) . . ?
C39 C40 H23 120.6 . . ?
C41 C40 H23 120.6 . . ?
C40 C41 C37 118.4(5) . . ?
C40 C41 H24 120.8 . . ?
C37 C41 H24 120.8 . . ?
C38 C42 H27 109.5 . . ?
C38 C42 H26 109.5 . . ?
H27 C42 H26 109.5 . . ?
C38 C42 H28 109.5 . . ?
H27 C42 H28 109.5 . . ?
H26 C42 H28 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
Fe1 O1 C1 C10 -45.7(10) . . . . ?
Fe1 O1 C1 C2 138.7(5) . . . . ?
O1 C1 C2 O2 5.2(7) . . . . ?
C10 C1 C2 O2 -170.8(5) . . . . ?
O1 C1 C2 C3 -175.7(4) . . . . ?
C10 C1 C2 C3 8.3(7) . . . . ?
O2 C2 C3 C4 -7.9(8) . . . . ?
C1 C2 C3 C4 173.0(5) . . . . ?
O2 C2 C3 C8 170.7(5) . . . . ?
C1 C2 C3 C8 -8.4(8) . . . . ?
C8 C3 C4 C5 -2.3(8) . . . . ?
C2 C3 C4 C5 176.3(5) . . . . ?
C3 C4 C5 C6 -0.1(9) . . . . ?
C4 C5 C6 C7 1.3(9) . . . . ?
C5 C6 C7 C8 0.0(9) . . . . ?
C6 C7 C8 C3 -2.3(8) . . . . ?
C6 C7 C8 C9 178.3(5) . . . . ?
C4 C3 C8 C7 3.5(8) . . . . ?
C2 C3 C8 C7 -175.1(5) . . . . ?
C4 C3 C8 C9 -177.1(5) . . . . ?
C2 C3 C8 C9 4.3(8) . . . . ?
C7 C8 C9 O7 -4.5(8) . . . . ?
C3 C8 C9 O7 176.2(5) . . . . ?
C7 C8 C9 C10 179.5(5) . . . . ?
C3 C8 C9 C10 0.1(8) . . . . ?
O1 C1 C10 C9 -179.5(5) . . . . ?
C2 C1 C10 C9 -4.0(8) . . . . ?
O1 C1 C10 C11 -0.7(9) . . . . ?
C2 C1 C10 C11 174.8(5) . . . . ?
O7 C9 C10 C1 -176.2(5) . . . . ?
C8 C9 C10 C1 -0.2(8) . . . . ?
O7 C9 C10 C11 5.0(8) . . . . ?
C8 C9 C10 C11 -179.1(5) . . . . ?
C1 C10 C11 C12 66.3(7) . . . . ?
C9 C10 C11 C12 -114.8(6) . . . . ?
C1 C10 C11 C16 -113.0(6) . . . . ?
C9 C10 C11 C16 65.9(6) . . . . ?
C10 C11 C12 C13 178.1(5) . . . . ?
C16 C11 C12 C13 -2.7(7) . . . . ?
C10 C11 C12 C21 0.7(8) . . . . ?
C16 C11 C12 C21 179.9(5) . . . . ?
C11 C12 C13 O4 176.0(5) . . . . ?
C21 C12 C13 O4 -6.4(7) . . . . ?
C11 C12 C13 C14 -3.5(7) . . . . ?
C21 C12 C13 C14 174.1(4) . . . . ?
O4 C13 C14 C15 -173.7(5) . . . . ?
C12 C13 C14 C15 5.8(7) . . . . ?
O4 C13 C14 C20 4.6(8) . . . . ?
C12 C13 C14 C20 -175.9(5) . . . . ?
C20 C14 C15 C17 -2.0(8) . . . . ?
C13 C14 C15 C17 176.3(5) . . . . ?
C20 C14 C15 C16 179.8(5) . . . . ?
C13 C14 C15 C16 -1.9(7) . . . . ?
C17 C15 C16 O3 -3.1(8) . . . . ?
C14 C15 C16 O3 175.1(5) . . . . ?
C17 C15 C16 C11 177.6(5) . . . . ?
C14 C15 C16 C11 -4.2(7) . . . . ?
C12 C11 C16 O3 -172.7(5) . . . . ?
C10 C11 C16 O3 6.5(7) . . . . ?
C12 C11 C16 C15 6.6(7) . . . . ?
C10 C11 C16 C15 -174.2(4) . . . . ?
C14 C15 C17 C18 1.8(8) . . . . ?
C16 C15 C17 C18 180.0(5) . . . . ?
C15 C17 C18 C19 0.0(8) . . . . ?
C17 C18 C19 C20 -1.4(8) . . . . ?
C18 C19 C20 C14 1.2(8) . . . . ?
C15 C14 C20 C19 0.6(8) . . . . ?
C13 C14 C20 C19 -177.8(5) . . . . ?
Fe1 O6 C21 O5 -154.6(4) . . . . ?
Fe1 O6 C21 C12 29.3(7) . . . . ?
C11 C12 C21 O5 91.1(6) . . . . ?
C13 C12 C21 O5 -86.5(6) . . . . ?
C11 C12 C21 O6 -92.4(6) . . . . ?
C13 C12 C21 O6 90.0(6) . . . . ?
C27 N1 C22 C24 1.1(8) . . . . ?
Fe1 N1 C22 C24 -172.3(4) . . . . ?
C27 N1 C22 C23 -178.6(5) . . . . ?
Fe1 N1 C22 C23 8.1(7) . . . . ?
N1 C22 C24 C25 0.1(9) . . . . ?
C23 C22 C24 C25 179.7(5) . . . . ?
C22 C24 C25 C26 -1.8(9) . . . . ?
C24 C25 C26 C27 2.3(9) . . . . ?
C22 N1 C27 C26 -0.5(8) . . . . ?
Fe1 N1 C27 C26 173.9(4) . . . . ?
C22 N1 C27 C28 175.6(5) . . . . ?
Fe1 N1 C27 C28 -9.9(6) . . . . ?
C25 C26 C27 N1 -1.1(9) . . . . ?
C25 C26 C27 C28 -177.4(5) . . . . ?
C36 N2 C28 C27 107.4(5) . . . . ?
C29 N2 C28 C27 -128.1(5) . . . . ?
Fe1 N2 C28 C27 -10.8(5) . . . . ?
N1 C27 C28 N2 14.6(7) . . . . ?
C26 C27 C28 N2 -169.0(5) . . . . ?
C36 N2 C29 C30 -160.1(4) . . . . ?
C28 N2 C29 C30 74.0(5) . . . . ?
Fe1 N2 C29 C30 -45.3(5) . . . . ?
C31 N3 C30 C34 -0.3(7) . . . . ?
Fe1 N3 C30 C34 -172.2(4) . . . . ?
C31 N3 C30 C29 177.8(4) . . . . ?
Fe1 N3 C30 C29 5.8(6) . . . . ?
N2 C29 C30 N3 26.8(6) . . . . ?
N2 C29 C30 C34 -155.1(5) . . . . ?
C30 N3 C31 C32 -2.1(7) . . . . ?
Fe1 N3 C31 C32 168.4(4) . . . . ?
C30 N3 C31 C35 177.2(4) . . . . ?
Fe1 N3 C31 C35 -12.3(7) . . . . ?
N3 C31 C32 C33 2.3(8) . . . . ?
C35 C31 C32 C33 -177.0(5) . . . . ?
C31 C32 C33 C34 0.0(8) . . . . ?
N3 C30 C34 C33 2.5(8) . . . . ?
C29 C30 C34 C33 -175.5(5) . . . . ?
C32 C33 C34 C30 -2.2(8) . . . . ?
C28 N2 C36 C37 -77.6(5) . . . . ?
C29 N2 C36 C37 157.4(4) . . . . ?
Fe1 N2 C36 C37 42.6(5) . . . . ?
C38 N4 C37 C41 -1.2(7) . . . . ?
Fe1 N4 C37 C41 172.7(4) . . . . ?
C38 N4 C37 C36 -177.5(5) . . . . ?
Fe1 N4 C37 C36 -3.5(5) . . . . ?
N2 C36 C37 N4 -26.9(6) . . . . ?
N2 C36 C37 C41 156.8(5) . . . . ?
C37 N4 C38 C39 4.6(7) . . . . ?
Fe1 N4 C38 C39 -168.1(4) . . . . ?
C37 N4 C38 C42 -174.8(5) . . . . ?
Fe1 N4 C38 C42 12.6(7) . . . . ?
N4 C38 C39 C40 -4.2(8) . . . . ?
C42 C38 C39 C40 175.1(5) . . . . ?
C38 C39 C40 C41 0.4(8) . . . . ?
C39 C40 C41 C37 2.7(8) . . . . ?
N4 C37 C41 C40 -2.4(8) . . . . ?
C36 C37 C41 C40 173.7(5) . . . . ?

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
C42 H27 O1 0.98 2.30 3.236(7) 160.6 .
C36 H30 O4 0.99 2.52 3.324(7) 138.1 .
C35 H21 O2 0.98 2.44 3.248(7) 139.6 .
C35 H21 O1 0.98 2.57 3.407(7) 143.8 .
C34 H18 O5 0.95 2.31 3.261(7) 174.0 2_566
C28 H31 O7 0.99 2.30 3.215(7) 152.9 1_565
C26 H13 O3 0.95 2.45 3.337(7) 154.8 1_565
C23 H10 O1 0.98 2.31 3.213(7) 152.4 .
C42 H27 O1 0.98 2.30 3.236(7) 160.6 .
C36 H30 O4 0.99 2.52 3.324(7) 138.1 .
C35 H21 O2 0.98 2.44 3.248(7) 139.6 .
C35 H21 O1 0.98 2.57 3.407(7) 143.8 .
C34 H18 O5 0.95 2.31 3.261(7) 174.0 2_566
C28 H31 O7 0.99 2.30 3.215(7) 152.9 1_565
C26 H13 O3 0.95 2.45 3.337(7) 154.8 1_565
C23 H10 O1 0.98 2.31 3.213(7) 152.4 .
C42 H27 O1 0.98 2.30 3.236(7) 160.6 .
C36 H30 O4 0.99 2.52 3.324(7) 138.1 .
C35 H21 O2 0.98 2.44 3.248(7) 139.6 .
C35 H21 O1 0.98 2.57 3.407(7) 143.8 .
C34 H18 O5 0.95 2.31 3.261(7) 174.0 2_566
C28 H31 O7 0.99 2.30 3.215(7) 152.9 1_565
C26 H13 O3 0.95 2.45 3.337(7) 154.8 1_565
C23 H10 O1 0.98 2.31 3.213(7) 152.4 .
C23 H10 O1 0.98 2.31 3.213(7) 152.4 .
C26 H13 O3 0.95 2.45 3.337(7) 154.8 1_565
C28 H31 O7 0.99 2.30 3.215(7) 152.9 1_565
C34 H18 O5 0.95 2.31 3.261(7) 174.0 2_566
C35 H21 O1 0.98 2.57 3.407(7) 143.8 .
C35 H21 O2 0.98 2.44 3.248(7) 139.6 .
C36 H30 O4 0.99 2.52 3.324(7) 138.1 .
C42 H27 O1 0.98 2.30 3.236(7) 160.6 .
C23 H10 O1 0.98 2.31 3.213(7) 152.4 .
C26 H13 O3 0.95 2.45 3.337(7) 154.8 1_565
C28 H31 O7 0.99 2.30 3.215(7) 152.9 1_565
C34 H18 O5 0.95 2.31 3.261(7) 174.0 2_566
C35 H21 O1 0.98 2.57 3.407(7) 143.8 .
C35 H21 O2 0.98 2.44 3.248(7) 139.6 .
C36 H30 O4 0.99 2.52 3.324(7) 138.1 .
C42 H27 O1 0.98 2.30 3.236(7) 160.6 .

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.100

# 
_vrf_THETM01_mo_TKP020518_0m     
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The very high angledata were dominated by noise and were omitted.
The alert arises from low angle  dataset from a weakly diffracting crystal,
a distinctive feature of the crystal.
;
# end validation Reply Form
# end validation Reply Form
####################################################################### 
# 
# 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_rr_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 1832201'
loop_
_audit_author_name
_audit_author_address
'RUBINA RAHAMAN'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2018-03-24 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H25 Cl Fe N7 O8'
_chemical_formula_weight         762.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.220(19)
_cell_length_b                   14.16(2)
_cell_length_c                   14.36(2)
_cell_angle_alpha                97.572(18)
_cell_angle_beta                 112.542(17)
_cell_angle_gamma                116.508(17)
_cell_volume                     2067(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6126
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      20.56

_exptl_crystal_description       Block
_exptl_crystal_colour            Off-white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             782
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.482
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50440
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.790
_diffrn_reflns_theta_max         27.261
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9134
_reflns_number_gt                6027
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 491 108 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains six disordered methanol molecule which has been treated as a diffuse contribution to the overall scatter in without 
specific atom positions by SQUEEZE/PLATON.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+0.3676P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9134
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.2015
_refine_ls_wR_factor_gt          0.1733
_refine_ls_goodness_of_fit_ref   0.695
_refine_ls_restrained_S_all      0.695
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.36766(4) 0.21293(3) 0.32725(3) 0.03927(15) Uani 1 1 d . . . . .
Cl1 Cl 0.77151(10) 0.11320(10) 0.31787(8) 0.0737(3) Uani 1 1 d . . . . .
O4 O 0.4659(2) 0.2449(2) 0.24482(17) 0.0537(5) Uani 1 1 d . . . . .
N1 N 0.3489(2) 0.0732(2) 0.37098(18) 0.0410(5) Uani 1 1 d . . . . .
N2 N 0.3040(2) -0.0397(2) 0.4655(2) 0.0476(6) Uani 1 1 d . . . . .
N4 N 0.1793(2) 0.1703(2) 0.21942(19) 0.0450(6) Uani 1 1 d . . . . .
N6 N 0.5116(2) 0.3509(2) 0.47709(19) 0.0445(6) Uani 1 1 d . . . . .
N3 N 0.2630(2) 0.2030(2) 0.4395(2) 0.0460(6) Uani 1 1 d . . . . .
O3 O 0.4794(3) 0.4080(2) 0.2380(2) 0.0668(7) Uani 1 1 d . . . . .
O2 O 0.7200(3) 0.1940(3) 0.0749(3) 0.0853(9) Uani 1 1 d . . . . .
H2 H 0.7069 0.1533 0.1118 0.128 Uiso 1 1 calc R U . . .
O1 O 0.6010(3) 0.5197(2) 0.1438(3) 0.0846(9) Uani 1 1 d . . . . .
H1 H 0.5635 0.5102 0.1807 0.127 Uiso 1 1 calc R U . . .
N5 N -0.0194(2) 0.1366(2) 0.1790(2) 0.0499(6) Uani 1 1 d . . . . .
N7 N 0.5722(3) 0.4658(2) 0.6372(2) 0.0522(6) Uani 1 1 d . . . . .
C7 C 0.3123(3) 0.0551(2) 0.4458(2) 0.0424(6) Uani 1 1 d . . . . .
C6 C 0.3657(3) -0.0157(2) 0.3404(2) 0.0403(6) Uani 1 1 d . . . . .
C33 C 0.5859(3) 0.3474(3) 0.1648(2) 0.0459(7) Uani 1 1 d . . . . .
C5 C 0.3364(3) -0.0869(2) 0.3992(2) 0.0442(6) Uani 1 1 d . . . . .
C11 C 0.1142(3) 0.1612(2) 0.1110(2) 0.0434(6) Uani 1 1 d . . . . .
C30 C 0.7285(3) 0.3627(3) 0.0552(2) 0.0493(7) Uani 1 1 d . . . . .
C17 C 0.6484(3) 0.4196(2) 0.5345(2) 0.0455(7) Uani 1 1 d . . . . .
C10 C 0.0952(3) 0.1556(3) 0.2555(2) 0.0465(7) Uani 1 1 d . . . . .
C35 C 0.5054(3) 0.3336(3) 0.2197(2) 0.0475(7) Uani 1 1 d . . . . .
C34 C 0.6257(3) 0.4374(3) 0.1295(3) 0.0531(7) Uani 1 1 d . . . . .
O6 O 0.7262(3) 0.1603(3) 0.3725(3) 0.1032(10) Uani 1 1 d . . . . .
C1 C 0.4042(3) -0.0379(3) 0.2657(2) 0.0484(7) Uani 1 1 d . . . . .
H1A H 0.4267 0.0108 0.2278 0.058 Uiso 1 1 calc R U . . .
C25 C 0.6982(3) 0.4465(3) 0.0721(3) 0.0535(8) Uani 1 1 d . . . . .
C23 C 0.4721(3) 0.3820(3) 0.5413(2) 0.0460(7) Uani 1 1 d . . . . .
C16 C -0.0100(3) 0.1407(3) 0.0846(2) 0.0469(7) Uani 1 1 d . . . . .
C22 C 0.6885(3) 0.4921(2) 0.6369(2) 0.0497(7) Uani 1 1 d . . . . .
C12 C 0.1541(3) 0.1653(3) 0.0326(2) 0.0496(7) Uani 1 1 d . . . . .
H12 H 0.2366 0.1774 0.0486 0.060 Uiso 1 1 calc R U . . .
C24 C 0.3279(3) 0.3220(3) 0.5084(3) 0.0522(7) Uani 1 1 d . . . . .
H24A H 0.3182 0.3255 0.5736 0.063 Uiso 1 1 calc R U . . .
H24B H 0.2884 0.3591 0.4679 0.063 Uiso 1 1 calc R U . . .
C13 C 0.0661(3) 0.1507(3) -0.0695(3) 0.0581(8) Uani 1 1 d . . . . .
H13 H 0.0891 0.1518 -0.1246 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3406(3) -0.1856(3) 0.3828(3) 0.0605(8) Uani 1 1 d . . . . .
H4 H 0.3208 -0.2338 0.4218 0.073 Uiso 1 1 calc R U . . .
C32 C 0.6170(3) 0.2651(3) 0.1463(3) 0.0530(8) Uani 1 1 d . . . . .
H32 H 0.5885 0.2036 0.1703 0.064 Uiso 1 1 calc R U . . .
C18 C 0.7421(3) 0.4243(3) 0.5074(3) 0.0518(7) Uani 1 1 d . . . . .
H18 H 0.7168 0.3763 0.4392 0.062 Uiso 1 1 calc R U . . .
C8 C 0.2906(3) 0.1342(3) 0.5049(2) 0.0494(7) Uani 1 1 d . . . . .
H8A H 0.2161 0.0898 0.5157 0.059 Uiso 1 1 calc R U . . .
H8B H 0.3691 0.1853 0.5770 0.059 Uiso 1 1 calc R U . . .
C31 C 0.6873(3) 0.2725(3) 0.0946(3) 0.0563(8) Uani 1 1 d . . . . .
C29 C 0.7993(3) 0.3731(3) -0.0024(3) 0.0632(9) Uani 1 1 d . . . . .
H29 H 0.8212 0.3190 -0.0147 0.076 Uiso 1 1 calc R U . . .
C15 C -0.0983(3) 0.1274(3) -0.0175(3) 0.0571(8) Uani 1 1 d . . . . .
H15 H -0.1812 0.1146 -0.0337 0.069 Uiso 1 1 calc R U . . .
O7 O 0.7891(5) 0.0336(4) 0.3618(3) 0.1316(15) Uani 1 1 d . . . . .
O5 O 0.6699(5) 0.0535(3) 0.2023(3) 0.1362(17) Uani 1 1 d . . . . .
C3 C 0.3750(4) -0.2081(3) 0.3075(3) 0.0634(9) Uani 1 1 d . . . . .
H3 H 0.3769 -0.2745 0.2933 0.076 Uiso 1 1 calc R U . . .
C14 C -0.0568(3) 0.1343(3) -0.0940(3) 0.0615(9) Uani 1 1 d . . . . .
H14 H -0.1120 0.1278 -0.1639 0.074 Uiso 1 1 calc R U . . .
C19 C 0.8718(4) 0.5011(3) 0.5835(3) 0.0681(9) Uani 1 1 d . . . . .
H19 H 0.9365 0.5067 0.5665 0.082 Uiso 1 1 calc R U . . .
C9 C 0.1200(3) 0.1486(4) 0.3657(3) 0.0619(9) Uani 1 1 d . . . . .
H9A H 0.0878 0.1878 0.3968 0.074 Uiso 1 1 calc R U . . .
H9B H 0.0723 0.0683 0.3581 0.074 Uiso 1 1 calc R U . . .
O8 O 0.8843(4) 0.1957(4) 0.3227(4) 0.1380(17) Uani 1 1 d . . . . .
C2 C 0.4075(3) -0.1359(3) 0.2506(3) 0.0582(8) Uani 1 1 d . . . . .
H2A H 0.4324 -0.1544 0.2005 0.070 Uiso 1 1 calc R U . . .
C21 C 0.8208(4) 0.5698(3) 0.7145(3) 0.0675(10) Uani 1 1 d . . . . .
H21 H 0.8470 0.6184 0.7826 0.081 Uiso 1 1 calc R U . . .
C28 C 0.8354(4) 0.4606(4) -0.0395(3) 0.0774(12) Uani 1 1 d . . . . .
H28 H 0.8813 0.4661 -0.0779 0.093 Uiso 1 1 calc R U . . .
C20 C 0.9117(4) 0.5721(3) 0.6869(3) 0.0717(10) Uani 1 1 d . . . . .
H20 H 1.0020 0.6221 0.7379 0.086 Uiso 1 1 calc R U . . .
C26 C 0.7373(5) 0.5362(3) 0.0318(3) 0.0786(12) Uani 1 1 d . . . . .
H26 H 0.7161 0.5912 0.0419 0.094 Uiso 1 1 calc R U . . .
C27 C 0.8052(5) 0.5421(4) -0.0214(4) 0.0858(14) Uani 1 1 d . . . . .
H27 H 0.8325 0.6026 -0.0466 0.103 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O4 2.022(3) . ?
Fe1 N1 2.093(3) . ?
Fe1 N4 2.102(4) . ?
Fe1 N6 2.122(3) . ?
Cl1 O8 1.392(4) . ?
Cl1 O7 1.426(4) . ?
Cl1 O6 1.414(3) . ?
Cl1 O5 1.476(4) . ?
O4 C35 1.288(4) . ?
N1 C7 1.347(4) . ?
N1 C6 1.416(4) . ?
N2 C7 1.374(4) . ?
N2 C5 1.391(4) . ?
N4 C10 1.346(4) . ?
N4 C11 1.415(4) . ?
N6 C23 1.336(4) . ?
N6 C17 1.404(4) . ?
N3 C24 1.475(5) . ?
N3 C8 1.503(4) . ?
N3 C9 1.497(5) . ?
O3 C35 1.271(4) . ?
O2 C31 1.395(4) . ?
O2 H2 0.8400 . ?
O1 C34 1.355(4) . ?
O1 H1 0.8400 . ?
N5 C10 1.363(4) . ?
N5 C16 1.414(4) . ?
N7 C23 1.351(4) . ?
N7 C22 1.412(5) . ?
C7 C8 1.510(4) . ?
C6 C1 1.408(4) . ?
C6 C5 1.416(4) . ?
C33 C34 1.390(4) . ?
C33 C32 1.425(5) . ?
C33 C35 1.513(4) . ?
C5 C4 1.416(5) . ?
C11 C16 1.411(5) . ?
C11 C12 1.413(4) . ?
C30 C25 1.431(5) . ?
C30 C31 1.434(5) . ?
C30 C29 1.444(4) . ?
C17 C22 1.421(4) . ?
C17 C18 1.412(4) . ?
C10 C9 1.514(5) . ?
C34 C25 1.462(4) . ?
C1 C2 1.399(5) . ?
C1 H1A 0.9500 . ?
C25 C26 1.433(5) . ?
C23 C24 1.529(5) . ?
C16 C15 1.403(5) . ?
C22 C21 1.406(5) . ?
C12 C13 1.393(5) . ?
C12 H12 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C13 C14 1.422(5) . ?
C13 H13 0.9500 . ?
C4 C3 1.375(5) . ?
C4 H4 0.9500 . ?
C32 C31 1.374(4) . ?
C32 H32 0.9500 . ?
C18 C19 1.379(5) . ?
C18 H18 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C29 C28 1.375(6) . ?
C29 H29 0.9500 . ?
C15 C14 1.400(5) . ?
C15 H15 0.9500 . ?
C3 C2 1.413(5) . ?
C3 H3 0.9500 . ?
C14 H14 0.9500 . ?
C19 C20 1.423(6) . ?
C19 H19 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C2 H2A 0.9500 . ?
C21 C20 1.390(6) . ?
C21 H21 0.9500 . ?
C28 C27 1.404(7) . ?
C28 H28 0.9500 . ?
C20 H20 0.9500 . ?
C26 C27 1.367(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Fe1 N1 111.28(9) . . ?
O4 Fe1 N4 106.16(15) . . ?
N1 Fe1 N4 107.56(10) . . ?
O4 Fe1 N6 99.90(14) . . ?
N1 Fe1 N6 102.29(14) . . ?
N4 Fe1 N6 129.10(11) . . ?
O8 Cl1 O7 112.3(3) . . ?
O8 Cl1 O6 112.4(3) . . ?
O7 Cl1 O6 108.2(2) . . ?
O8 Cl1 O5 106.8(3) . . ?
O7 Cl1 O5 109.3(3) . . ?
O6 Cl1 O5 107.6(3) . . ?
C35 O4 Fe1 124.49(19) . . ?
C7 N1 C6 105.5(2) . . ?
C7 N1 Fe1 118.99(19) . . ?
C6 N1 Fe1 135.46(19) . . ?
C7 N2 C5 107.5(2) . . ?
C10 N4 C11 105.0(2) . . ?
C10 N4 Fe1 119.5(2) . . ?
C11 N4 Fe1 135.18(18) . . ?
C23 N6 C17 106.3(3) . . ?
C23 N6 Fe1 117.9(2) . . ?
C17 N6 Fe1 135.68(18) . . ?
C24 N3 C8 112.0(3) . . ?
C24 N3 C9 112.6(3) . . ?
C8 N3 C9 112.1(2) . . ?
C31 O2 H2 109.5 . . ?
C34 O1 H1 109.5 . . ?
C10 N5 C16 107.0(3) . . ?
C23 N7 C22 107.1(3) . . ?
N1 C7 N2 112.1(2) . . ?
N1 C7 C8 123.3(3) . . ?
N2 C7 C8 124.5(2) . . ?
C1 C6 C5 121.5(3) . . ?
C1 C6 N1 129.9(3) . . ?
C5 C6 N1 108.7(3) . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 C35 120.6(3) . . ?
C32 C33 C35 119.3(3) . . ?
N2 C5 C6 106.2(3) . . ?
N2 C5 C4 132.4(3) . . ?
C6 C5 C4 121.4(3) . . ?
C16 C11 N4 109.4(2) . . ?
C16 C11 C12 120.7(3) . . ?
N4 C11 C12 129.8(3) . . ?
C25 C30 C31 119.5(3) . . ?
C25 C30 C29 117.7(3) . . ?
C31 C30 C29 122.8(3) . . ?
C22 C17 N6 108.2(3) . . ?
C22 C17 C18 120.3(3) . . ?
N6 C17 C18 131.5(3) . . ?
N5 C10 N4 113.0(3) . . ?
N5 C10 C9 123.4(3) . . ?
N4 C10 C9 123.2(3) . . ?
O3 C35 O4 123.5(3) . . ?
O3 C35 C33 119.4(3) . . ?
O4 C35 C33 117.1(3) . . ?
O1 C34 C33 124.2(3) . . ?
O1 C34 C25 115.9(3) . . ?
C33 C34 C25 119.8(3) . . ?
C2 C1 C6 116.2(3) . . ?
C2 C1 H1A 121.9 . . ?
C6 C1 H1A 121.9 . . ?
C30 C25 C26 120.0(3) . . ?
C30 C25 C34 118.7(3) . . ?
C26 C25 C34 121.2(3) . . ?
N6 C23 N7 112.8(3) . . ?
N6 C23 C24 121.7(3) . . ?
N7 C23 C24 125.4(3) . . ?
C11 C16 C15 123.1(3) . . ?
C11 C16 N5 105.5(2) . . ?
C15 C16 N5 131.4(3) . . ?
N7 C22 C17 105.6(3) . . ?
N7 C22 C21 132.5(3) . . ?
C17 C22 C21 121.9(3) . . ?
C13 C12 C11 116.5(3) . . ?
C13 C12 H12 121.8 . . ?
C11 C12 H12 121.8 . . ?
N3 C24 C23 107.6(2) . . ?
N3 C24 H24A 110.2 . . ?
C23 C24 H24A 110.2 . . ?
N3 C24 H24B 110.2 . . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
C12 C13 C14 122.3(3) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C3 C4 C5 116.6(3) . . ?
C3 C4 H4 121.7 . . ?
C5 C4 H4 121.7 . . ?
C31 C32 C33 121.4(3) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C19 C18 C17 117.6(3) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
N3 C8 C7 109.3(2) . . ?
N3 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
N3 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C32 C31 O2 123.4(3) . . ?
C32 C31 C30 120.4(3) . . ?
O2 C31 C30 116.2(3) . . ?
C28 C29 C30 120.5(4) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C16 C15 C14 115.9(3) . . ?
C16 C15 H15 122.1 . . ?
C14 C15 H15 122.1 . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C18 C19 C20 122.0(4) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
N3 C9 C10 109.7(2) . . ?
N3 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N3 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C1 C2 C3 122.0(3) . . ?
C1 C2 H2A 119.0 . . ?
C3 C2 H2A 119.0 . . ?
C20 C21 C22 117.0(4) . . ?
C20 C21 H21 121.5 . . ?
C22 C21 H21 121.5 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 121.5(4) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?

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
C9 H9A O8 0.99 2.55 3.320(7) 134.8 1_455
C8 H8A O7 0.99 2.63 3.305(5) 125.2 2_656
O1 H1 O3 0.84 1.89 2.623(4) 144.4 .
O2 H2 O8 0.84 2.80 3.373(7) 126.9 .
O2 H2 O5 0.84 2.07 2.909(5) 178.3 .
O2 H2 Cl1 0.84 2.96 3.724(5) 152.9 .
O2 H2 Cl1 0.84 2.96 3.724(5) 152.9 .
O2 H2 O5 0.84 2.07 2.909(5) 178.3 .
O2 H2 O8 0.84 2.80 3.373(7) 126.9 .
O1 H1 O3 0.84 1.89 2.623(4) 144.4 .
C8 H8A O7 0.99 2.63 3.305(5) 125.2 2_656
C9 H9A O8 0.99 2.55 3.320(7) 134.8 1_455

_refine_diff_density_max         0.633
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.057

_shelxl_version_number           2014/6

