# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_SC100414_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2012465'
loop_
_audit_author_name
_audit_author_address
'Sayanti Chatterjee and Sridhar Banerjee and Rahul Dev Jana'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2020-12-21 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            'C65 H60 B Fe N7 O'
_chemical_formula_weight         1021.86

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'

_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                   19.420
_cell_length_b                   11.680
_cell_length_c                   23.943
_cell_angle_alpha                90
_cell_angle_beta                 95.50
_cell_angle_gamma                90
_cell_volume                     5405.9
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9884
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      31.11

_exptl_crystal_description       square
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             2152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.329
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.908
_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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67935
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.291
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11034
_reflns_number_gt                9486
_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  'Mercury 2.3'
_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)+(0.0595P)²+3.5810P] 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         11034
_refine_ls_number_parameters     690
_refine_ls_number_restraints     226
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.070
_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 0.46427(2) 0.56085(2) 0.24331(2) 0.01296(8) Uani 1 1 d . U . . .
O1 O 0.47955(6) 0.67180(10) 0.30200(5) 0.0158(2) Uani 1 1 d . U . . .
N3 N 0.51297(7) 0.53592(12) 0.16834(6) 0.0142(3) Uani 1 1 d . U . . .
N2 N 0.41159(7) 0.33799(12) 0.20229(6) 0.0137(3) Uani 1 1 d . U . . .
N4 N 0.48954(7) 0.44320(12) 0.13740(6) 0.0143(3) Uani 1 1 d . U . . .
N5 N 0.37103(7) 0.58399(12) 0.18249(6) 0.0137(3) Uani 1 1 d . U . . .
N1 N 0.42402(7) 0.39435(12) 0.25250(6) 0.0142(3) Uani 1 1 d . U . . .
N6 N 0.36667(7) 0.50304(12) 0.14079(6) 0.0137(3) Uani 1 1 d . U . . .
N7 N 0.57630(7) 0.51280(13) 0.28144(6) 0.0151(3) Uani 1 1 d . U . . .
C47 C 0.54194(9) 0.68092(15) 0.33136(7) 0.0150(3) Uani 1 1 d . U . . .
C33 C 0.57240(9) 0.56949(15) 0.14903(7) 0.0158(3) Uani 1 1 d . U . . .
C46 C 0.59355(9) 0.60041(15) 0.32344(7) 0.0159(3) Uani 1 1 d . U . . .
C18 C 0.31983(9) 0.65947(14) 0.16919(7) 0.0148(3) Uani 1 1 d . U . . .
C34 C 0.60968(9) 0.67164(15) 0.17240(7) 0.0170(4) Uani 1 1 d . U . . .
C60 C 0.58778(8) 0.39485(15) 0.29512(7) 0.0162(3) Uani 1 1 d . U . . .
C32 C 0.58802(9) 0.49745(15) 0.10537(7) 0.0173(4) Uani 1 1 d . U . . .
H32 H 0.626466 0.501439 0.085084 0.021 Uiso 1 1 calc R U . . .
C3 C 0.39220(9) 0.22826(15) 0.21177(7) 0.0162(3) Uani 1 1 d . U . . .
C31 C 0.53450(9) 0.41898(14) 0.09853(7) 0.0152(3) Uani 1 1 d . U . . .
C10 C 0.41411(9) 0.34739(15) 0.35295(7) 0.0177(4) Uani 1 1 d . U . . .
C2 C 0.39190(9) 0.21385(15) 0.26850(7) 0.0176(4) Uani 1 1 d . U . . .
H2 H 0.380970 0.147362 0.287113 0.021 Uiso 1 1 calc R U . . .
C25 C 0.29007(9) 0.45423(15) 0.05341(7) 0.0163(3) Uani 1 1 d . U . . .
C49 C 0.62589(9) 0.77593(15) 0.39634(7) 0.0185(4) Uani 1 1 d . U . . .
H49 H 0.636925 0.835411 0.421440 0.022 Uiso 1 1 calc R U . . .
C40 C 0.52269(9) 0.32998(15) 0.05499(7) 0.0169(4) Uani 1 1 d . U . . .
C61 C 0.59739(9) 0.31888(16) 0.25163(8) 0.0208(4) Uani 1 1 d . U . . .
H61 H 0.598388 0.346155 0.215224 0.025 Uiso 1 1 calc R U . . .
C1 C 0.41135(9) 0.31921(15) 0.29277(7) 0.0160(3) Uani 1 1 d . U . . .
C16 C 0.31337(9) 0.52886(15) 0.10147(7) 0.0155(3) Uani 1 1 d . U . . .
C30 C 0.33466(9) 0.39735(16) 0.02042(7) 0.0184(4) Uani 1 1 d . U . . .
H30 H 0.382164 0.407704 0.027579 0.022 Uiso 1 1 calc R U . . .
C45 C 0.53778(9) 0.35618(16) 0.00065(8) 0.0190(4) Uani 1 1 d . U . . .
H45 H 0.556970 0.426953 -0.006615 0.023 Uiso 1 1 calc R U . . .
C19 C 0.30303(9) 0.75257(14) 0.20688(8) 0.0166(3) Uani 1 1 d . U . . .
C65 C 0.58579(9) 0.35355(16) 0.34935(8) 0.0207(4) Uani 1 1 d . U . . .
H65 H 0.579152 0.403462 0.378620 0.025 Uiso 1 1 calc R U . . .
C48 C 0.55845(9) 0.77143(15) 0.36989(7) 0.0168(4) Uani 1 1 d . U . . .
C17 C 0.28317(9) 0.62840(15) 0.11824(7) 0.0173(4) Uani 1 1 d . U . . .
H17 H 0.245986 0.667073 0.099485 0.021 Uiso 1 1 calc R U . . .
C56 C 0.50346(10) 0.85931(15) 0.38278(8) 0.0199(4) Uani 1 1 d . U . . .
C50 C 0.67762(9) 0.69689(16) 0.38746(7) 0.0195(4) Uani 1 1 d . U . . .
C4 C 0.37808(9) 0.13923(15) 0.16808(7) 0.0179(4) Uani 1 1 d . U . . .
C24 C 0.31976(9) 0.74489(16) 0.26466(8) 0.0205(4) Uani 1 1 d . U . . .
H24 H 0.343579 0.681256 0.279755 0.025 Uiso 1 1 calc R U . . .
C20 C 0.26628(9) 0.84796(16) 0.18527(9) 0.0219(4) Uani 1 1 d . U . . .
H20 H 0.253335 0.853004 0.146933 0.026 Uiso 1 1 calc R U . . .
C35 C 0.57457(10) 0.76015(16) 0.19638(8) 0.0221(4) Uani 1 1 d . U . . .
H35 H 0.527002 0.754928 0.197894 0.026 Uiso 1 1 calc R U . . .
C44 C 0.52457(10) 0.27826(16) -0.04261(8) 0.0237(4) Uani 1 1 d . U . . .
H44 H 0.535237 0.296479 -0.078600 0.028 Uiso 1 1 calc R U . . .
C59 C 0.47355(10) 0.92038(16) 0.32878(8) 0.0224(4) Uani 1 1 d . U . . .
H59A H 0.509202 0.964803 0.313960 0.034 Uiso 1 1 calc R U . . .
H59B H 0.436485 0.969946 0.337181 0.034 Uiso 1 1 calc R U . . .
H59C H 0.456340 0.864443 0.301561 0.034 Uiso 1 1 calc R U . . .
C51 C 0.65975(9) 0.60797(16) 0.35053(7) 0.0184(4) Uani 1 1 d . U . . .
H51 H 0.692523 0.552815 0.343865 0.022 Uiso 1 1 calc R U . . .
C29 C 0.30921(10) 0.32559(17) -0.02288(8) 0.0227(4) Uani 1 1 d . U . . .
H29 H 0.339640 0.287011 -0.043980 0.027 Uiso 1 1 calc R U . . .
C39 C 0.68111(10) 0.68170(18) 0.16996(8) 0.0236(4) Uani 1 1 d . U . . .
H39 H 0.705316 0.623181 0.154180 0.028 Uiso 1 1 calc R U . . .
C57 C 0.44544(10) 0.79627(16) 0.40959(8) 0.0235(4) Uani 1 1 d . U . . .
H57A H 0.425955 0.738515 0.384279 0.035 Uiso 1 1 calc R U . . .
H57B H 0.410095 0.849921 0.417244 0.035 Uiso 1 1 calc R U . . .
H57C H 0.464044 0.761011 0.443995 0.035 Uiso 1 1 calc R U . . .
C5 C 0.41621(10) 0.03791(15) 0.17372(8) 0.0213(4) Uani 1 1 d . U . . .
H5 H 0.449397 0.028742 0.204063 0.026 Uiso 1 1 calc R U . . .
C62 C 0.60547(10) 0.20279(17) 0.26248(9) 0.0263(4) Uani 1 1 d . U . . .
H62 H 0.611663 0.152479 0.233274 0.032 Uiso 1 1 calc R U . . .
C41 C 0.49623(10) 0.22196(16) 0.06547(8) 0.0228(4) Uani 1 1 d . U . . .
H41 H 0.488047 0.201525 0.101785 0.027 Uiso 1 1 calc R U . . .
C64 C 0.59383(10) 0.23694(17) 0.35944(8) 0.0248(4) Uani 1 1 d . U . . .
H64 H 0.592103 0.209102 0.395666 0.030 Uiso 1 1 calc R U . . .
C9 C 0.32743(10) 0.15071(16) 0.12300(8) 0.0213(4) Uani 1 1 d . U . . .
H9 H 0.300755 0.216886 0.119225 0.026 Uiso 1 1 calc R U . . .
C63 C 0.60437(10) 0.16144(16) 0.31649(9) 0.0269(4) Uani 1 1 d . U . . .
H63 H 0.610628 0.083777 0.323889 0.032 Uiso 1 1 calc R U . . .
C23 C 0.30107(10) 0.83167(17) 0.29983(9) 0.0265(4) Uani 1 1 d . U . . .
H23 H 0.311837 0.825555 0.338412 0.032 Uiso 1 1 calc R U . . .
C36 C 0.60994(11) 0.85635(18) 0.21809(9) 0.0302(5) Uani 1 1 d . U . . .
H36 H 0.586160 0.914371 0.234662 0.036 Uiso 1 1 calc R U . . .
C58 C 0.53204(11) 0.95231(16) 0.42394(8) 0.0267(4) Uani 1 1 d . U . . .
H58A H 0.548774 0.917569 0.458974 0.040 Uiso 1 1 calc R U . . .
H58B H 0.495948 1.005754 0.430017 0.040 Uiso 1 1 calc R U . . .
H58C H 0.569266 0.991785 0.408582 0.040 Uiso 1 1 calc R U . . .
C28 C 0.23832(11) 0.31128(19) -0.03476(8) 0.0285(4) Uani 1 1 d . U . . .
H28 H 0.221120 0.262989 -0.063682 0.034 Uiso 1 1 calc R U . . .
C52 C 0.75249(10) 0.70737(19) 0.41400(8) 0.0268(4) Uani 1 1 d . U . . .
C26 C 0.21878(10) 0.44019(17) 0.04054(8) 0.0226(4) Uani 1 1 d . U . . .
H26 H 0.188142 0.478629 0.061504 0.027 Uiso 1 1 calc R U . . .
C8 C 0.31684(11) 0.06333(17) 0.08377(8) 0.0257(4) Uani 1 1 d . U . . .
H8 H 0.283297 0.071564 0.053609 0.031 Uiso 1 1 calc R U . . .
C15 C 0.41285(11) 0.25847(17) 0.39163(8) 0.0269(4) Uani 1 1 d . U . . .
H15 H 0.412543 0.183119 0.379062 0.032 Uiso 1 1 calc R U . . .
C7 C 0.35599(11) -0.03630(17) 0.08928(8) 0.0269(4) Uani 1 1 d . U . . .
H7 H 0.349204 -0.094137 0.062621 0.032 Uiso 1 1 calc R U . . .
C22 C 0.26651(10) 0.92709(17) 0.27759(10) 0.0298(5) Uani 1 1 d . U . . .
H22 H 0.255016 0.986053 0.301099 0.036 Uiso 1 1 calc R U . . .
C43 C 0.49548(10) 0.17323(18) -0.03219(9) 0.0279(4) Uani 1 1 d . U . . .
H43 H 0.484940 0.121735 -0.061391 0.033 Uiso 1 1 calc R U . . .
C21 C 0.24901(10) 0.93491(16) 0.22043(10) 0.0285(5) Uani 1 1 d . U . . .
H21 H 0.225493 0.999018 0.205553 0.034 Uiso 1 1 calc R U . . .
C38 C 0.71607(11) 0.77860(19) 0.19096(9) 0.0308(5) Uani 1 1 d . U . . .
H38 H 0.763485 0.785077 0.188869 0.037 Uiso 1 1 calc R U . . .
C11 C 0.41529(12) 0.45880(17) 0.37342(8) 0.0287(5) Uani 1 1 d . U . . .
H11 H 0.415914 0.519905 0.348568 0.034 Uiso 1 1 calc R U . . .
C6 C 0.40516(11) -0.04895(16) 0.13469(9) 0.0255(4) Uani 1 1 d . U . . .
H6 H 0.430848 -0.116113 0.138943 0.031 Uiso 1 1 calc R U . . .
C42 C 0.48214(11) 0.14512(17) 0.02188(9) 0.0288(4) Uani 1 1 d . U . . .
H42 H 0.463500 0.073838 0.028994 0.035 Uiso 1 1 calc R U . . .
C13 C 0.41356(13) 0.3911(2) 0.46819(9) 0.0368(5) Uani 1 1 d . U . . .
H13 H 0.413246 0.405693 0.506346 0.044 Uiso 1 1 calc R U . . .
C37 C 0.68044(11) 0.86564(19) 0.21503(9) 0.0330(5) Uani 1 1 d . U . . .
H37 H 0.703990 0.930365 0.229124 0.040 Uiso 1 1 calc R U . . .
C27 C 0.19338(10) 0.3695(2) -0.00318(8) 0.0303(5) Uani 1 1 d . U . . .
H27 H 0.145869 0.361111 -0.011392 0.036 Uiso 1 1 calc R U . . .
C14 C 0.41206(13) 0.28012(19) 0.44844(9) 0.0339(5) Uani 1 1 d . U . . .
H14 H 0.410495 0.219431 0.473425 0.041 Uiso 1 1 calc R U . . .
B1 B 0.41548(10) 0.39780(17) 0.14502(8) 0.0147(4) Uani 1 1 d . U . . .
C12 C 0.41554(15) 0.4800(2) 0.43058(9) 0.0410(6) Uani 1 1 d . U . . .
H12 H 0.417065 0.555128 0.443567 0.049 Uiso 1 1 calc R U . . .
C55 C 0.79883(12) 0.7348(3) 0.36744(10) 0.0464(7) Uani 1 1 d . U . . .
H55A H 0.845950 0.741594 0.383312 0.070 Uiso 1 1 calc R U . . .
H55B H 0.784254 0.805610 0.349692 0.070 Uiso 1 1 calc R U . . .
H55C H 0.795306 0.674368 0.340134 0.070 Uiso 1 1 calc R U . . .
C54 C 0.76113(12) 0.8022(3) 0.45790(11) 0.0488(7) Uani 1 1 d . U . . .
H54A H 0.732021 0.786673 0.487224 0.073 Uiso 1 1 calc R U . . .
H54B H 0.748270 0.874267 0.440644 0.073 Uiso 1 1 calc R U . . .
H54C H 0.808522 0.805366 0.473454 0.073 Uiso 1 1 calc R U . . .
C53 C 0.77607(14) 0.5948(3) 0.44163(13) 0.0555(8) Uani 1 1 d . U . . .
H53A H 0.822930 0.602282 0.458049 0.083 Uiso 1 1 calc R U . . .
H53B H 0.773494 0.535130 0.413943 0.083 Uiso 1 1 calc R U . . .
H53C H 0.746663 0.576054 0.470329 0.083 Uiso 1 1 calc R U . . .
H1 H 0.4004(9) 0.3364(16) 0.1125(8) 0.009(4) Uiso 1 1 d . . . . .
H7A H 0.5987(10) 0.5303(17) 0.2528(9) 0.013(5) 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 O1 1.9136(12) . ?
Fe1 N1 2.1153(15) . ?
Fe1 N3 2.1277(15) . ?
Fe1 N5 2.2287(14) . ?
Fe1 N7 2.3453(14) . ?
O1 C47 1.345(2) . ?
N3 C33 1.342(2) . ?
N3 N4 1.365(2) . ?
N2 C3 1.361(2) . ?
N2 N1 1.3717(19) . ?
N2 B1 1.547(2) . ?
N4 C31 1.365(2) . ?
N4 B1 1.560(2) . ?
N5 C18 1.344(2) . ?
N5 N6 1.3719(19) . ?
N1 C1 1.344(2) . ?
N6 C16 1.364(2) . ?
N6 B1 1.550(2) . ?
N7 C60 1.429(2) . ?
N7 C46 1.451(2) . ?
N7 H7A 0.87(2) . ?
C47 C46 1.400(2) . ?
C47 C48 1.419(2) . ?
C33 C32 1.398(2) . ?
C33 C34 1.477(2) . ?
C46 C51 1.386(2) . ?
C18 C17 1.400(2) . ?
C18 C19 1.469(2) . ?
C34 C35 1.392(3) . ?
C34 C39 1.399(3) . ?
C60 C65 1.389(3) . ?
C60 C61 1.394(3) . ?
C32 C31 1.384(2) . ?
C32 H32 0.9300 . ?
C3 C2 1.369(3) . ?
C3 C4 1.482(2) . ?
C31 C40 1.474(2) . ?
C10 C11 1.390(3) . ?
C10 C15 1.393(3) . ?
C10 C1 1.474(2) . ?
C2 C1 1.397(2) . ?
C2 H2 0.9300 . ?
C25 C30 1.395(3) . ?
C25 C26 1.399(2) . ?
C25 C16 1.480(2) . ?
C49 C50 1.396(3) . ?
C49 C48 1.400(2) . ?
C49 H49 0.9300 . ?
C40 C41 1.394(3) . ?
C40 C45 1.395(3) . ?
C61 C62 1.387(3) . ?
C61 H61 0.9300 . ?
C16 C17 1.379(3) . ?
C30 C29 1.387(3) . ?
C30 H30 0.9300 . ?
C45 C44 1.384(3) . ?
C45 H45 0.9300 . ?
C19 C24 1.393(3) . ?
C19 C20 1.396(2) . ?
C65 C64 1.389(3) . ?
C65 H65 0.9300 . ?
C48 C56 1.534(3) . ?
C17 H17 0.9300 . ?
C56 C58 1.534(2) . ?
C56 C57 1.537(3) . ?
C56 C59 1.541(2) . ?
C50 C51 1.386(3) . ?
C50 C52 1.535(2) . ?
C4 C9 1.395(3) . ?
C4 C5 1.396(3) . ?
C24 C23 1.388(3) . ?
C24 H24 0.9300 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9300 . ?
C35 C36 1.391(3) . ?
C35 H35 0.9300 . ?
C44 C43 1.383(3) . ?
C44 H44 0.9300 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C51 H51 0.9300 . ?
C29 C28 1.389(3) . ?
C29 H29 0.9300 . ?
C39 C38 1.389(3) . ?
C39 H39 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C5 C6 1.382(3) . ?
C5 H5 0.9300 . ?
C62 C63 1.382(3) . ?
C62 H62 0.9300 . ?
C41 C42 1.384(3) . ?
C41 H41 0.9300 . ?
C64 C63 1.385(3) . ?
C64 H64 0.9300 . ?
C9 C8 1.389(3) . ?
C9 H9 0.9300 . ?
C63 H63 0.9300 . ?
C23 C22 1.381(3) . ?
C23 H23 0.9300 . ?
C36 C37 1.383(3) . ?
C36 H36 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C28 C27 1.387(3) . ?
C28 H28 0.9300 . ?
C52 C53 1.522(3) . ?
C52 C54 1.525(3) . ?
C52 C55 1.532(3) . ?
C26 C27 1.386(3) . ?
C26 H26 0.9300 . ?
C8 C7 1.389(3) . ?
C8 H8 0.9300 . ?
C15 C14 1.385(3) . ?
C15 H15 0.9300 . ?
C7 C6 1.385(3) . ?
C7 H7 0.9300 . ?
C22 C21 1.381(3) . ?
C22 H22 0.9300 . ?
C43 C42 1.384(3) . ?
C43 H43 0.9300 . ?
C21 H21 0.9300 . ?
C38 C37 1.386(3) . ?
C38 H38 0.9300 . ?
C11 C12 1.390(3) . ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
C42 H42 0.9300 . ?
C13 C12 1.378(3) . ?
C13 C14 1.379(3) . ?
C13 H13 0.9300 . ?
C37 H37 0.9300 . ?
C27 H27 0.9300 . ?
C14 H14 0.9300 . ?
B1 H1 1.078(18) . ?
C12 H12 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 125.38(5) . . ?
O1 Fe1 N3 131.46(5) . . ?
N1 Fe1 N3 99.24(5) . . ?
O1 Fe1 N5 117.17(5) . . ?
N1 Fe1 N5 83.93(5) . . ?
N3 Fe1 N5 82.21(5) . . ?
O1 Fe1 N7 78.67(5) . . ?
N1 Fe1 N7 94.46(5) . . ?
N3 Fe1 N7 79.91(5) . . ?
N5 Fe1 N7 161.55(5) . . ?
C47 O1 Fe1 120.37(11) . . ?
C33 N3 N4 107.32(14) . . ?
C33 N3 Fe1 135.81(12) . . ?
N4 N3 Fe1 114.48(10) . . ?
C3 N2 N1 109.51(14) . . ?
C3 N2 B1 127.65(14) . . ?
N1 N2 B1 122.73(13) . . ?
N3 N4 C31 109.42(14) . . ?
N3 N4 B1 117.99(14) . . ?
C31 N4 B1 131.78(14) . . ?
C18 N5 N6 106.68(13) . . ?
C18 N5 Fe1 140.41(12) . . ?
N6 N5 Fe1 112.43(10) . . ?
C1 N1 N2 106.65(14) . . ?
C1 N1 Fe1 140.36(12) . . ?
N2 N1 Fe1 112.69(10) . . ?
C16 N6 N5 109.85(14) . . ?
C16 N6 B1 129.74(14) . . ?
N5 N6 B1 120.29(13) . . ?
C60 N7 C46 120.03(14) . . ?
C60 N7 Fe1 116.02(10) . . ?
C46 N7 Fe1 104.17(10) . . ?
C60 N7 H7A 109.2(13) . . ?
C46 N7 H7A 106.3(13) . . ?
Fe1 N7 H7A 98.7(13) . . ?
O1 C47 C46 119.77(15) . . ?
O1 C47 C48 122.31(15) . . ?
C46 C47 C48 117.91(15) . . ?
N3 C33 C32 109.71(15) . . ?
N3 C33 C34 120.78(16) . . ?
C32 C33 C34 129.47(16) . . ?
C51 C46 C47 122.53(16) . . ?
C51 C46 N7 120.74(16) . . ?
C47 C46 N7 116.53(15) . . ?
N5 C18 C17 109.83(15) . . ?
N5 C18 C19 122.86(15) . . ?
C17 C18 C19 127.06(16) . . ?
C35 C34 C39 118.80(17) . . ?
C35 C34 C33 120.95(16) . . ?
C39 C34 C33 120.25(17) . . ?
C65 C60 C61 119.66(17) . . ?
C65 C60 N7 122.10(16) . . ?
C61 C60 N7 118.14(16) . . ?
C31 C32 C33 105.82(16) . . ?
C31 C32 H32 127.1 . . ?
C33 C32 H32 127.1 . . ?
N2 C3 C2 107.99(15) . . ?
N2 C3 C4 125.35(16) . . ?
C2 C3 C4 126.58(16) . . ?
N4 C31 C32 107.72(15) . . ?
N4 C31 C40 124.18(15) . . ?
C32 C31 C40 127.92(16) . . ?
C11 C10 C15 117.66(17) . . ?
C11 C10 C1 123.48(16) . . ?
C15 C10 C1 118.82(17) . . ?
C3 C2 C1 106.12(15) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
C30 C25 C26 118.32(16) . . ?
C30 C25 C16 124.11(16) . . ?
C26 C25 C16 117.57(16) . . ?
C50 C49 C48 124.20(16) . . ?
C50 C49 H49 117.9 . . ?
C48 C49 H49 117.9 . . ?
C41 C40 C45 118.71(17) . . ?
C41 C40 C31 123.08(16) . . ?
C45 C40 C31 118.20(16) . . ?
C62 C61 C60 120.21(18) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
N1 C1 C2 109.73(15) . . ?
N1 C1 C10 124.30(16) . . ?
C2 C1 C10 125.89(16) . . ?
N6 C16 C17 107.54(15) . . ?
N6 C16 C25 124.17(15) . . ?
C17 C16 C25 128.03(15) . . ?
C29 C30 C25 121.00(17) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C44 C45 C40 120.89(17) . . ?
C44 C45 H45 119.6 . . ?
C40 C45 H45 119.6 . . ?
C24 C19 C20 118.80(17) . . ?
C24 C19 C18 121.18(16) . . ?
C20 C19 C18 119.92(16) . . ?
C60 C65 C64 119.35(18) . . ?
C60 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
C49 C48 C47 117.73(16) . . ?
C49 C48 C56 121.54(16) . . ?
C47 C48 C56 120.72(15) . . ?
C16 C17 C18 106.09(15) . . ?
C16 C17 H17 127.0 . . ?
C18 C17 H17 127.0 . . ?
C48 C56 C58 112.76(16) . . ?
C48 C56 C57 108.42(14) . . ?
C58 C56 C57 107.78(16) . . ?
C48 C56 C59 110.78(15) . . ?
C58 C56 C59 107.17(15) . . ?
C57 C56 C59 109.87(16) . . ?
C51 C50 C49 116.93(16) . . ?
C51 C50 C52 119.54(17) . . ?
C49 C50 C52 123.46(17) . . ?
C9 C4 C5 118.98(17) . . ?
C9 C4 C3 123.20(16) . . ?
C5 C4 C3 117.79(16) . . ?
C23 C24 C19 120.38(18) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C21 C20 C19 120.44(19) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C36 C35 C34 120.66(18) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C43 C44 C45 119.85(18) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C46 C51 C50 120.68(17) . . ?
C46 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C30 C29 C28 120.07(18) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C38 C39 C34 120.37(19) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C6 C5 C4 120.69(18) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C63 C62 C61 120.35(19) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C42 C41 C40 120.07(18) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C63 C64 C65 121.15(18) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 H64 119.4 . . ?
C8 C9 C4 120.01(18) . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
C62 C63 C64 119.27(18) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C22 C23 C24 120.06(19) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C37 C36 C35 120.0(2) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C27 C28 C29 119.51(18) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C53 C52 C54 108.6(2) . . ?
C53 C52 C55 108.9(2) . . ?
C54 C52 C55 108.4(2) . . ?
C53 C52 C50 110.16(17) . . ?
C54 C52 C50 112.36(17) . . ?
C55 C52 C50 108.34(16) . . ?
C27 C26 C25 120.61(18) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C9 C8 C7 120.47(18) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C14 C15 C10 121.28(19) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C6 C7 C8 119.59(18) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C23 C22 C21 119.98(18) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C44 C43 C42 119.70(18) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C20 C21 C22 120.29(18) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C37 C38 C39 120.13(19) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C10 C11 C12 120.83(19) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C5 C6 C7 120.22(18) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C41 C42 C43 120.69(19) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C12 C13 C14 119.1(2) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C36 C37 C38 120.07(19) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C26 C27 C28 120.46(18) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C13 C14 C15 120.43(19) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
N2 B1 N6 109.55(14) . . ?
N2 B1 N4 112.39(14) . . ?
N6 B1 N4 106.73(14) . . ?
N2 B1 H1 107.8(10) . . ?
N6 B1 H1 111.0(10) . . ?
N4 B1 H1 109.4(10) . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_mephap_sqd
_database_code_depnum_ccdc_archive 'CCDC 2012467'
loop_
_audit_author_name
_audit_author_address
'Sayanti Chatterjee and Sridhar Banerjee and Rahul Dev Jana'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2020-12-21 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            'C40 H42 B Fe N7 O'
_chemical_formula_weight         703.46

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'

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

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

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

_cell_length_a                   20.8513(14)
_cell_length_b                   12.2568(8)
_cell_length_c                   29.446(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.877(2)
_cell_angle_gamma                90
_cell_volume                     7273.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9723
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      32.04

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.457
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.947
_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                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45209
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.431
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7431
_reflns_number_gt                6846
_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  'Mercury 2.3'
_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)+(0.0712P)²+12.6296P] 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         7431
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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 0.15520(2) 0.87636(2) 0.12273(2) 0.01911(9) Uani 1 1 d . . . . .
N7 N 0.18048(9) 0.97372(15) 0.19115(5) 0.0262(3) Uani 1 1 d . . . . .
O1 O 0.14451(7) 0.76504(12) 0.16634(4) 0.0310(3) Uani 1 1 d . . . . .
C23 C 0.01428(10) 0.96856(18) 0.14983(7) 0.0320(4) Uani 1 1 d . . . . .
H23 H 0.035717 0.905650 0.143904 0.038 Uiso 1 1 calc R U . . .
C33 C 0.20792(9) 0.91617(18) 0.27547(6) 0.0267(4) Uani 1 1 d . . . . .
H33 H 0.221042 0.987004 0.284759 0.032 Uiso 1 1 calc R U . . .
C32 C 0.18366(9) 0.89298(17) 0.22787(6) 0.0246(4) Uani 1 1 d . . . . .
C34 C 0.21296(9) 0.83505(19) 0.30960(6) 0.0296(4) Uani 1 1 d . . . . .
C37 C 0.23945(11) 0.8583(2) 0.36254(7) 0.0355(5) Uani 1 1 d . . . . .
C36 C 0.16846(11) 0.70619(19) 0.24627(7) 0.0340(5) Uani 1 1 d . . . . .
H36 H 0.155321 0.635329 0.237044 0.041 Uiso 1 1 calc R U . . .
C31 C 0.16435(9) 0.78753(18) 0.21214(6) 0.0273(4) Uani 1 1 d . . . . .
C35 C 0.19199(11) 0.7305(2) 0.29376(7) 0.0349(5) Uani 1 1 d . . . . .
H35 H 0.193814 0.675251 0.315692 0.042 Uiso 1 1 calc R U . . .
C39 C 0.18354(12) 0.8398(3) 0.38695(8) 0.0455(6) Uani 1 1 d . . . . .
H39A H 0.201037 0.845944 0.420343 0.068 Uiso 1 1 calc R U . . .
H39B H 0.165101 0.768308 0.379383 0.068 Uiso 1 1 calc R U . . .
H39C H 0.149515 0.893616 0.376375 0.068 Uiso 1 1 calc R U . . .
C40 C 0.26421(14) 0.9758(2) 0.37188(8) 0.0467(6) Uani 1 1 d . . . . .
H40A H 0.228349 1.025343 0.359500 0.070 Uiso 1 1 calc R U . . .
H40B H 0.299328 0.988577 0.356897 0.070 Uiso 1 1 calc R U . . .
H40C H 0.280492 0.987010 0.405122 0.070 Uiso 1 1 calc R U . . .
C38 C 0.29654(12) 0.7795(2) 0.38370(8) 0.0469(6) Uani 1 1 d . . . . .
H38A H 0.312963 0.793856 0.416699 0.070 Uiso 1 1 calc R U . . .
H38B H 0.331643 0.789659 0.368444 0.070 Uiso 1 1 calc R U . . .
H38C H 0.280721 0.705742 0.379179 0.070 Uiso 1 1 calc R U . . .
N3 N 0.12806(7) 0.78876(12) 0.05343(5) 0.0199(3) Uani 1 1 d . . . . .
N5 N 0.10020(7) 1.00358(12) 0.08284(5) 0.0191(3) Uani 1 1 d . . . . .
N1 N 0.24525(7) 0.92253(12) 0.10764(5) 0.0193(3) Uani 1 1 d . . . . .
B1 B 0.17194(9) 0.96380(16) 0.02679(6) 0.0187(4) Uani 1 1 d . . . . .
N4 N 0.15335(7) 0.84170(12) 0.02066(5) 0.0190(3) Uani 1 1 d . . . . .
N2 N 0.23761(7) 0.97551(12) 0.06561(5) 0.0183(3) Uani 1 1 d . . . . .
N6 N 0.11540(7) 1.02594(12) 0.04107(5) 0.0181(3) Uani 1 1 d . . . . .
C28 C 0.02760(9) 1.12546(14) 0.04217(7) 0.0222(4) Uani 1 1 d . . . . .
H28 H -0.007798 1.173924 0.033868 0.027 Uiso 1 1 calc R U . . .
C29 C 0.07179(9) 1.09942(14) 0.01625(6) 0.0201(3) Uani 1 1 d . . . . .
C1 C 0.30739(9) 0.94366(15) 0.13309(6) 0.0212(4) Uani 1 1 d . . . . .
C19 C 0.15226(8) 0.77508(15) -0.01631(6) 0.0214(4) Uani 1 1 d . . . . .
C21 C 0.04675(8) 1.06423(14) 0.08354(6) 0.0196(3) Uani 1 1 d . . . . .
C9 C 0.29343(9) 1.03022(15) 0.06512(6) 0.0224(4) Uani 1 1 d . . . . .
C18 C 0.12431(9) 0.67781(16) -0.00799(7) 0.0259(4) Uani 1 1 d . . . . .
H18 H 0.116868 0.616710 -0.027362 0.031 Uiso 1 1 calc R U . . .
C11 C 0.10925(9) 0.68927(15) 0.03574(6) 0.0230(4) Uani 1 1 d . . . . .
C8 C 0.33902(9) 1.01189(16) 0.10754(7) 0.0255(4) Uani 1 1 d . . . . .
H8 H 0.381968 1.039307 0.117156 0.031 Uiso 1 1 calc R U . . .
C10 C 0.30035(11) 1.09689(18) 0.02408(7) 0.0324(4) Uani 1 1 d . . . . .
H10A H 0.292290 1.051633 -0.003417 0.049 Uiso 1 1 calc R U . . .
H10B H 0.344441 1.126291 0.030452 0.049 Uiso 1 1 calc R U . . .
H10C H 0.268774 1.155512 0.018872 0.049 Uiso 1 1 calc R U . . .
C30 C 0.07478(10) 1.14092(17) -0.03096(7) 0.0279(4) Uani 1 1 d . . . . .
H30A H 0.116348 1.177360 -0.028257 0.042 Uiso 1 1 calc R U . . .
H30B H 0.039015 1.191215 -0.042501 0.042 Uiso 1 1 calc R U . . .
H30C H 0.070903 1.080810 -0.052392 0.042 Uiso 1 1 calc R U . . .
C20 C 0.17938(10) 0.80798(18) -0.05667(6) 0.0291(4) Uani 1 1 d . . . . .
H20A H 0.156086 0.871211 -0.071681 0.044 Uiso 1 1 calc R U . . .
H20B H 0.173722 0.749176 -0.078886 0.044 Uiso 1 1 calc R U . . .
H20C H 0.225733 0.824661 -0.045345 0.044 Uiso 1 1 calc R U . . .
C22 C 0.01519(8) 1.06168(16) 0.12289(6) 0.0223(4) Uani 1 1 d . . . . .
C3 C 0.30974(9) 0.79815(18) 0.19313(7) 0.0286(4) Uani 1 1 d . . . . .
H3 H 0.275558 0.762061 0.171933 0.034 Uiso 1 1 calc R U . . .
C2 C 0.33430(9) 0.89557(17) 0.18011(6) 0.0248(4) Uani 1 1 d . . . . .
C27 C -0.01718(9) 1.15541(18) 0.13269(7) 0.0302(4) Uani 1 1 d . . . . .
H27 H -0.017338 1.218199 0.114930 0.036 Uiso 1 1 calc R U . . .
C4 C 0.33600(11) 0.7541(2) 0.23776(8) 0.0379(5) Uani 1 1 d . . . . .
H4 H 0.318887 0.689510 0.246328 0.045 Uiso 1 1 calc R U . . .
C25 C -0.05009(11) 1.0628(2) 0.19472(8) 0.0423(6) Uani 1 1 d . . . . .
H25 H -0.072005 1.062991 0.218528 0.051 Uiso 1 1 calc R U . . .
C26 C -0.04906(10) 1.1555(2) 0.16871(8) 0.0381(5) Uani 1 1 d . . . . .
H26 H -0.069807 1.218608 0.175241 0.046 Uiso 1 1 calc R U . . .
C7 C 0.38652(11) 0.9474(2) 0.21210(7) 0.0362(5) Uani 1 1 d . . . . .
H7 H 0.403929 1.012047 0.203763 0.043 Uiso 1 1 calc R U . . .
C5 C 0.38728(11) 0.8064(2) 0.26915(8) 0.0439(6) Uani 1 1 d . . . . .
H5 H 0.404862 0.777024 0.298853 0.053 Uiso 1 1 calc R U . . .
C6 C 0.41251(12) 0.9026(2) 0.25639(8) 0.0474(6) Uani 1 1 d . . . . .
H6 H 0.447153 0.937699 0.277595 0.057 Uiso 1 1 calc R U . . .
C24 C -0.01838(13) 0.9687(2) 0.18549(8) 0.0438(6) Uani 1 1 d . . . . .
H24 H -0.019008 0.905981 0.203142 0.053 Uiso 1 1 calc R U . . .
C12 C 0.07588(9) 0.61080(15) 0.06028(7) 0.0274(4) Uani 1 1 d . . . . .
C13 C 0.04669(10) 0.64380(18) 0.09574(7) 0.0305(4) Uani 1 1 d . . . . .
H13 H 0.047377 0.717342 0.103629 0.037 Uiso 1 1 calc R U . . .
C17 C 0.07152(11) 0.50101(18) 0.04800(9) 0.0388(5) Uani 1 1 d . . . . .
H17 H 0.088817 0.476732 0.023661 0.047 Uiso 1 1 calc R U . . .
C16 C 0.04102(11) 0.42643(18) 0.07223(10) 0.0458(6) Uani 1 1 d . . . . .
H16 H 0.039003 0.352937 0.064131 0.055 Uiso 1 1 calc R U . . .
C15 C 0.01426(12) 0.4612(2) 0.10769(10) 0.0447(6) Uani 1 1 d . . . . .
H15 H -0.005500 0.411397 0.123701 0.054 Uiso 1 1 calc R U . . .
C14 C 0.01673(11) 0.5701(2) 0.11949(8) 0.0390(5) Uani 1 1 d . . . . .
H14 H -0.001644 0.594091 0.143346 0.047 Uiso 1 1 calc R U . . .
H1 H 0.1785(10) 0.9988(16) -0.0047(7) 0.017(5) Uiso 1 1 d . . . . .
H7A H 0.2135(12) 1.031(2) 0.1977(8) 0.029(6) Uiso 1 1 d . . . . .
H7B H 0.1513(12) 1.025(2) 0.1914(8) 0.028(6) 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 O1 1.9256(14) . ?
Fe1 N5 2.1059(15) . ?
Fe1 N1 2.1145(15) . ?
Fe1 N3 2.2460(15) . ?
Fe1 N7 2.2838(16) . ?
N7 C32 1.455(2) . ?
O1 C31 1.334(2) . ?
C23 C24 1.391(3) . ?
C23 C22 1.393(3) . ?
C33 C32 1.392(3) . ?
C33 C34 1.398(3) . ?
C32 C31 1.397(3) . ?
C34 C35 1.395(3) . ?
C34 C37 1.541(3) . ?
C37 C40 1.530(4) . ?
C37 C39 1.536(3) . ?
C37 C38 1.536(3) . ?
C36 C35 1.390(3) . ?
C36 C31 1.402(3) . ?
N3 C11 1.344(2) . ?
N3 N4 1.375(2) . ?
N5 C21 1.344(2) . ?
N5 N6 1.374(2) . ?
N1 C1 1.345(2) . ?
N1 N2 1.370(2) . ?
B1 N4 1.545(2) . ?
B1 N2 1.549(2) . ?
B1 N6 1.550(2) . ?
N4 C19 1.356(2) . ?
N2 C9 1.347(2) . ?
N6 C29 1.353(2) . ?
C28 C29 1.376(3) . ?
C28 C21 1.399(3) . ?
C29 C30 1.497(3) . ?
C1 C8 1.398(3) . ?
C1 C2 1.477(3) . ?
C19 C18 1.376(3) . ?
C19 C20 1.497(3) . ?
C21 C22 1.472(2) . ?
C9 C8 1.380(3) . ?
C9 C10 1.496(3) . ?
C18 C11 1.409(3) . ?
C11 C12 1.480(3) . ?
C22 C27 1.400(3) . ?
C3 C2 1.391(3) . ?
C3 C4 1.396(3) . ?
C2 C7 1.397(3) . ?
C27 C26 1.389(3) . ?
C4 C5 1.379(4) . ?
C25 C26 1.373(4) . ?
C25 C24 1.391(4) . ?
C7 C6 1.390(3) . ?
C5 C6 1.382(4) . ?
C12 C17 1.390(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.386(3) . ?
C17 C16 1.408(3) . ?
C16 C15 1.372(4) . ?
C15 C14 1.376(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N5 139.20(6) . . ?
O1 Fe1 N1 126.22(6) . . ?
N5 Fe1 N1 94.04(6) . . ?
O1 Fe1 N3 102.82(6) . . ?
N5 Fe1 N3 82.71(5) . . ?
N1 Fe1 N3 88.13(5) . . ?
O1 Fe1 N7 79.74(6) . . ?
N5 Fe1 N7 94.27(6) . . ?
N1 Fe1 N7 91.68(6) . . ?
N3 Fe1 N7 176.95(6) . . ?
C32 N7 Fe1 104.86(12) . . ?
C31 O1 Fe1 117.96(13) . . ?
C24 C23 C22 120.7(2) . . ?
C32 C33 C34 121.3(2) . . ?
C33 C32 C31 121.47(18) . . ?
C33 C32 N7 123.02(18) . . ?
C31 C32 N7 115.39(16) . . ?
C35 C34 C33 116.97(18) . . ?
C35 C34 C37 120.58(19) . . ?
C33 C34 C37 122.4(2) . . ?
C40 C37 C39 108.5(2) . . ?
C40 C37 C38 109.2(2) . . ?
C39 C37 C38 108.6(2) . . ?
C40 C37 C34 111.91(18) . . ?
C39 C37 C34 109.15(18) . . ?
C38 C37 C34 109.46(19) . . ?
C35 C36 C31 120.6(2) . . ?
O1 C31 C32 120.97(17) . . ?
O1 C31 C36 121.57(19) . . ?
C32 C31 C36 117.44(17) . . ?
C36 C35 C34 122.19(19) . . ?
C11 N3 N4 106.41(14) . . ?
C11 N3 Fe1 140.00(12) . . ?
N4 N3 Fe1 111.06(10) . . ?
C21 N5 N6 106.63(14) . . ?
C21 N5 Fe1 137.38(12) . . ?
N6 N5 Fe1 115.41(10) . . ?
C1 N1 N2 106.49(14) . . ?
C1 N1 Fe1 135.64(12) . . ?
N2 N1 Fe1 114.40(10) . . ?
N4 B1 N2 108.89(14) . . ?
N4 B1 N6 108.80(14) . . ?
N2 B1 N6 110.13(14) . . ?
C19 N4 N3 110.40(15) . . ?
C19 N4 B1 128.97(15) . . ?
N3 N4 B1 120.33(14) . . ?
C9 N2 N1 110.21(14) . . ?
C9 N2 B1 129.86(15) . . ?
N1 N2 B1 119.90(14) . . ?
C29 N6 N5 109.79(14) . . ?
C29 N6 B1 129.29(15) . . ?
N5 N6 B1 120.74(14) . . ?
C29 C28 C21 106.05(15) . . ?
N6 C29 C28 107.92(15) . . ?
N6 C29 C30 123.05(16) . . ?
C28 C29 C30 129.03(17) . . ?
N1 C1 C8 109.59(16) . . ?
N1 C1 C2 121.69(17) . . ?
C8 C1 C2 128.69(17) . . ?
N4 C19 C18 107.41(16) . . ?
N4 C19 C20 122.91(17) . . ?
C18 C19 C20 129.67(17) . . ?
N5 C21 C28 109.62(15) . . ?
N5 C21 C22 122.69(16) . . ?
C28 C21 C22 127.69(16) . . ?
N2 C9 C8 107.79(16) . . ?
N2 C9 C10 122.94(17) . . ?
C8 C9 C10 129.28(17) . . ?
C19 C18 C11 106.28(16) . . ?
N3 C11 C18 109.47(17) . . ?
N3 C11 C12 121.84(17) . . ?
C18 C11 C12 128.66(17) . . ?
C9 C8 C1 105.90(16) . . ?
C23 C22 C27 118.51(18) . . ?
C23 C22 C21 122.67(17) . . ?
C27 C22 C21 118.79(18) . . ?
C2 C3 C4 120.5(2) . . ?
C3 C2 C7 118.89(19) . . ?
C3 C2 C1 121.53(17) . . ?
C7 C2 C1 119.57(19) . . ?
C26 C27 C22 120.6(2) . . ?
C5 C4 C3 120.1(2) . . ?
C26 C25 C24 120.1(2) . . ?
C25 C26 C27 120.3(2) . . ?
C6 C7 C2 120.1(2) . . ?
C4 C5 C6 119.9(2) . . ?
C5 C6 C7 120.5(2) . . ?
C23 C24 C25 119.9(2) . . ?
C17 C12 C13 117.6(2) . . ?
C17 C12 C11 120.6(2) . . ?
C13 C12 C11 121.77(17) . . ?
C14 C13 C12 121.9(2) . . ?
C12 C17 C16 120.3(2) . . ?
C15 C16 C17 120.6(2) . . ?
C16 C15 C14 119.8(2) . . ?
C15 C14 C13 119.8(2) . . ?

_refine_diff_density_max         0.585
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_sc23_sqd
_database_code_depnum_ccdc_archive 'CCDC 2012466'
loop_
_audit_author_name
_audit_author_address
'Sayanti Chatterjee and Sridhar Banerjee and Rahul Dev Jana'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2020-12-21 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            'C44 H50 B Fe N7 O'
_chemical_formula_weight         759.57

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   14.603(4)
_cell_length_b                   16.921(4)
_cell_length_c                   16.383(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.263(9)
_cell_angle_gamma                90
_cell_volume                     4015.7(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1445
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      28.22

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.419
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.959
_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            61083
_diffrn_reflns_av_unetI/netI     0.3322
_diffrn_reflns_av_R_equivalents  0.1980
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.737
_diffrn_reflns_theta_max         32.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13017
_reflns_number_gt                4454
_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  'Mercury 2.3'
_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+0.1200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13017
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2641
_refine_ls_R_factor_gt           0.0848
_refine_ls_wR_factor_ref         0.2334
_refine_ls_wR_factor_gt          0.1774
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_restrained_S_all      0.861
_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 0.23014(4) 0.06381(4) 0.22347(4) 0.02110(18) Uani 1 1 d . . . . .
O1 O 0.35292(18) 0.02018(17) 0.22407(17) 0.0229(7) Uani 1 1 d . . . . .
N1 N 0.1559(2) 0.1485(2) 0.1444(2) 0.0230(9) Uani 1 1 d . . . . .
N2 N 0.0630(2) 0.1532(2) 0.1512(2) 0.0219(8) Uani 1 1 d . . . . .
N3 N 0.0451(2) 0.0775(2) 0.2822(2) 0.0224(8) Uani 1 1 d . . . . .
N4 N 0.1363(2) 0.0611(2) 0.3139(2) 0.0219(8) Uani 1 1 d . . . . .
N5 N 0.0416(2) 0.0054(2) 0.1474(2) 0.0224(8) Uani 1 1 d . . . . .
N6 N 0.1314(2) -0.0217(2) 0.1619(2) 0.0220(8) Uani 1 1 d . . . . .
N13 N 0.3157(2) 0.1584(2) 0.2916(2) 0.0254(9) Uani 1 1 d . . . . .
H13A H 0.295097 0.206160 0.275425 0.030 Uiso 1 1 calc R U . . .
H13B H 0.314395 0.154019 0.345551 0.030 Uiso 1 1 calc R U . . .
C1 C 0.5937(3) 0.3379(3) 0.2373(3) 0.0341(12) Uani 1 1 d . . . . .
H1A H 0.563040 0.335082 0.181956 0.051 Uiso 1 1 calc R U . . .
H1B H 0.641822 0.376849 0.240260 0.051 Uiso 1 1 calc R U . . .
H1C H 0.550012 0.352337 0.273794 0.051 Uiso 1 1 calc R U . . .
C2 C 0.6778(3) 0.2597(3) 0.3525(3) 0.0369(13) Uani 1 1 d . . . . .
H2A H 0.631041 0.273554 0.386264 0.055 Uiso 1 1 calc R U . . .
H2B H 0.726314 0.298246 0.359454 0.055 Uiso 1 1 calc R U . . .
H2C H 0.702484 0.208594 0.368537 0.055 Uiso 1 1 calc R U . . .
C3 C 0.7120(3) 0.2419(3) 0.2079(3) 0.0363(13) Uani 1 1 d . . . . .
H3A H 0.741753 0.192521 0.223290 0.054 Uiso 1 1 calc R U . . .
H3B H 0.756587 0.283794 0.215086 0.054 Uiso 1 1 calc R U . . .
H3C H 0.685412 0.239592 0.151283 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6356(3) 0.2574(3) 0.2624(3) 0.0245(10) Uani 1 1 d . . . . .
C5 C 0.4746(3) 0.2040(3) 0.2795(3) 0.0248(10) Uani 1 1 d . . . . .
H5 H 0.461504 0.251832 0.303466 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4092(3) 0.1457(3) 0.2709(3) 0.0220(10) Uani 1 1 d . . . . .
C7 C 0.4240(3) 0.0727(3) 0.2351(3) 0.0204(9) Uani 1 1 d . . . . .
C8 C 0.5108(3) 0.0577(3) 0.2099(3) 0.0216(9) Uani 1 1 d . . . . .
C9 C 0.5610(3) 0.1929(3) 0.2528(2) 0.0195(9) Uani 1 1 d . . . . .
C10 C 0.5762(3) 0.1182(3) 0.2196(3) 0.0237(10) Uani 1 1 d . . . . .
H10 H 0.633806 0.108306 0.203121 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4592(3) -0.0414(3) 0.0985(3) 0.0263(11) Uani 1 1 d . . . . .
H11A H 0.474785 -0.090300 0.073936 0.039 Uiso 1 1 calc R U . . .
H11B H 0.457646 0.000255 0.058619 0.039 Uiso 1 1 calc R U . . .
H11C H 0.399687 -0.046165 0.117137 0.039 Uiso 1 1 calc R U . . .
C12 C 0.5317(3) -0.0224(3) 0.1717(3) 0.0245(10) Uani 1 1 d . . . . .
C13 C 0.5308(3) -0.0872(3) 0.2372(3) 0.0301(11) Uani 1 1 d . . . . .
H13C H 0.473727 -0.085025 0.260414 0.045 Uiso 1 1 calc R U . . .
H17D H 0.581411 -0.079121 0.279862 0.045 Uiso 1 1 calc R U . . .
H19D H 0.536865 -0.137985 0.212322 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6273(3) -0.0239(3) 0.1413(3) 0.0338(12) Uani 1 1 d . . . . .
H13D H 0.629205 0.015035 0.098905 0.051 Uiso 1 1 calc R U . . .
H14C H 0.638080 -0.075306 0.119615 0.051 Uiso 1 1 calc R U . . .
H15D H 0.674029 -0.012399 0.186313 0.051 Uiso 1 1 calc R U . . .
C15 C 0.2695(3) 0.2293(3) 0.0816(3) 0.0235(10) Uani 1 1 d . . . . .
C16 C 0.3320(3) 0.1693(3) 0.0688(3) 0.0270(11) Uani 1 1 d . . . . .
H16 H 0.314766 0.116854 0.074388 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4193(3) 0.1864(3) 0.0480(3) 0.0309(11) Uani 1 1 d . . . . .
H17 H 0.459738 0.145715 0.039028 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4456(3) 0.2646(3) 0.0408(3) 0.0342(12) Uani 1 1 d . . . . .
H18 H 0.503959 0.276507 0.027218 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3852(3) 0.3252(3) 0.0538(3) 0.0322(12) Uani 1 1 d . . . . .
H19 H 0.403076 0.377540 0.049099 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2978(3) 0.3074(3) 0.0740(3) 0.0293(11) Uani 1 1 d . . . . .
H20 H 0.257483 0.348229 0.082563 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1761(3) 0.2128(3) 0.1014(3) 0.0219(10) Uani 1 1 d . . . . .
C22 C 0.0968(3) 0.2590(3) 0.0821(3) 0.0253(10) Uani 1 1 d . . . . .
H22 H 0.092370 0.306349 0.053062 0.030 Uiso 1 1 calc R U . . .
C23 C 0.0263(3) 0.2202(3) 0.1146(3) 0.0235(10) Uani 1 1 d . . . . .
C24 C -0.0708(3) 0.2459(3) 0.1168(3) 0.0313(12) Uani 1 1 d . . . . .
H24A H -0.110638 0.200549 0.111564 0.047 Uiso 1 1 calc R U . . .
H24B H -0.088630 0.281705 0.072190 0.047 Uiso 1 1 calc R U . . .
H24C H -0.075746 0.271935 0.168113 0.047 Uiso 1 1 calc R U . . .
C25 C -0.1081(3) 0.0987(3) 0.3312(3) 0.0376(13) Uani 1 1 d . . . . .
H25A H -0.116193 0.150661 0.307959 0.056 Uiso 1 1 calc R U . . .
H25B H -0.133356 0.096989 0.382531 0.056 Uiso 1 1 calc R U . . .
H25C H -0.139373 0.060844 0.293907 0.056 Uiso 1 1 calc R U . . .
C26 C -0.0078(3) 0.0793(3) 0.3457(3) 0.0272(11) Uani 1 1 d . . . . .
C27 C 0.0493(3) 0.0641(3) 0.4171(3) 0.0251(10) Uani 1 1 d . . . . .
H27 H 0.032149 0.061409 0.469788 0.030 Uiso 1 1 calc R U . . .
C28 C 0.1384(3) 0.0533(3) 0.3955(3) 0.0233(10) Uani 1 1 d . . . . .
C29 C 0.2233(3) 0.0321(3) 0.4502(3) 0.0237(10) Uani 1 1 d . . . . .
C30 C 0.2216(3) 0.0355(3) 0.5351(3) 0.0360(13) Uani 1 1 d . . . . .
H30 H 0.170075 0.055376 0.556262 0.043 Uiso 1 1 calc R U . . .
C31 C 0.2967(4) 0.0093(4) 0.5872(3) 0.0509(16) Uani 1 1 d . . . . .
H31 H 0.294246 0.010370 0.643673 0.061 Uiso 1 1 calc R U . . .
C32 C 0.3753(3) -0.0183(3) 0.5586(3) 0.0400(14) Uani 1 1 d . . . . .
H32 H 0.425576 -0.035249 0.594917 0.048 Uiso 1 1 calc R U . . .
C33 C 0.3778(3) -0.0203(3) 0.4747(3) 0.0328(12) Uani 1 1 d . . . . .
H33 H 0.430657 -0.038183 0.454321 0.039 Uiso 1 1 calc R U . . .
C34 C 0.3024(3) 0.0040(3) 0.4204(3) 0.0261(11) Uani 1 1 d . . . . .
H34 H 0.304628 0.001545 0.364022 0.031 Uiso 1 1 calc R U . . .
C35 C -0.1120(3) -0.0311(3) 0.0703(3) 0.0288(11) Uani 1 1 d . . . . .
H35A H -0.145229 -0.035006 0.117130 0.043 Uiso 1 1 calc R U . . .
H35B H -0.134612 -0.070302 0.030353 0.043 Uiso 1 1 calc R U . . .
H35C H -0.120859 0.020520 0.046370 0.043 Uiso 1 1 calc R U . . .
C36 C -0.0110(3) -0.0446(3) 0.0970(3) 0.0252(11) Uani 1 1 d . . . . .
C37 C 0.0444(3) -0.1060(3) 0.0773(3) 0.0238(10) Uani 1 1 d . . . . .
H37 H 0.027092 -0.148912 0.043282 0.029 Uiso 1 1 calc R U . . .
C38 C 0.1326(3) -0.0902(2) 0.1195(3) 0.0204(10) Uani 1 1 d . . . . .
C39 C 0.2154(3) -0.1400(2) 0.1241(3) 0.0226(10) Uani 1 1 d . . . . .
C40 C 0.2714(3) -0.1534(3) 0.1982(3) 0.0232(10) Uani 1 1 d . . . . .
H40 H 0.258927 -0.127910 0.245842 0.028 Uiso 1 1 calc R U . . .
C41 C 0.3457(3) -0.2048(3) 0.2008(3) 0.0273(11) Uani 1 1 d . . . . .
H41 H 0.382712 -0.213938 0.250375 0.033 Uiso 1 1 calc R U . . .
C42 C 0.3649(3) -0.2424(3) 0.1303(3) 0.0327(12) Uani 1 1 d . . . . .
H42 H 0.414909 -0.276720 0.132567 0.039 Uiso 1 1 calc R U . . .
C43 C 0.3110(3) -0.2294(3) 0.0569(3) 0.0388(13) Uani 1 1 d . . . . .
H43 H 0.324322 -0.255034 0.009585 0.047 Uiso 1 1 calc R U . . .
C44 C 0.2370(3) -0.1785(3) 0.0532(3) 0.0332(12) Uani 1 1 d . . . . .
H44 H 0.200944 -0.169520 0.003129 0.040 Uiso 1 1 calc R U . . .
B1 B 0.0145(3) 0.0826(3) 0.1885(3) 0.0251(12) Uani 1 1 d . . . . .
H1AA H -0.063842 0.092900 0.179889 0.030 Uiso 1 1 d 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 1.938(3) . ?
Fe1 N1 2.134(4) . ?
Fe1 N4 2.143(3) . ?
Fe1 N6 2.197(4) . ?
Fe1 N13 2.240(4) . ?
O1 C7 1.361(5) . ?
N1 C21 1.348(5) . ?
N1 N2 1.377(4) . ?
N2 C23 1.361(5) . ?
N2 B1 1.553(6) . ?
N3 C26 1.372(5) . ?
N3 N4 1.394(5) . ?
N3 B1 1.545(6) . ?
N4 C28 1.340(5) . ?
N5 C36 1.352(5) . ?
N5 N6 1.380(5) . ?
N5 B1 1.545(6) . ?
N6 C38 1.352(5) . ?
N13 C6 1.464(5) . ?
N13 H13A 0.8900 . ?
N13 H13B 0.8900 . ?
C1 C4 1.528(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.526(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.538(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C9 1.536(6) . ?
C5 C6 1.369(6) . ?
C5 C9 1.398(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(6) . ?
C7 C8 1.404(5) . ?
C8 C10 1.395(6) . ?
C8 C12 1.539(6) . ?
C9 C10 1.405(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.530(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.536(6) . ?
C12 C14 1.540(6) . ?
C13 H13C 0.9600 . ?
C13 H17D 0.9600 . ?
C13 H19D 0.9600 . ?
C14 H13D 0.9600 . ?
C14 H14C 0.9600 . ?
C14 H15D 0.9600 . ?
C15 C20 1.394(6) . ?
C15 C16 1.397(6) . ?
C15 C21 1.469(6) . ?
C16 C17 1.392(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.399(6) . ?
C22 C23 1.383(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.487(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.491(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.373(6) . ?
C27 C28 1.402(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.480(6) . ?
C29 C34 1.392(6) . ?
C29 C30 1.395(6) . ?
C30 C31 1.375(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.376(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.379(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.388(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.502(6) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.380(6) . ?
C37 C38 1.409(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.468(6) . ?
C39 C40 1.393(6) . ?
C39 C44 1.402(6) . ?
C40 C41 1.387(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.378(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.369(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.378(6) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
B1 H1AA 1.1484 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 131.12(13) . . ?
O1 Fe1 N4 131.37(13) . . ?
N1 Fe1 N4 96.53(13) . . ?
O1 Fe1 N6 107.74(13) . . ?
N1 Fe1 N6 84.86(14) . . ?
N4 Fe1 N6 82.12(13) . . ?
O1 Fe1 N13 79.20(12) . . ?
N1 Fe1 N13 91.75(14) . . ?
N4 Fe1 N13 92.06(13) . . ?
N6 Fe1 N13 172.87(13) . . ?
C7 O1 Fe1 116.2(3) . . ?
C21 N1 N2 106.2(3) . . ?
C21 N1 Fe1 137.0(3) . . ?
N2 N1 Fe1 114.8(3) . . ?
C23 N2 N1 110.4(3) . . ?
C23 N2 B1 129.8(4) . . ?
N1 N2 B1 119.4(3) . . ?
C26 N3 N4 108.9(4) . . ?
C26 N3 B1 129.2(4) . . ?
N4 N3 B1 121.6(3) . . ?
C28 N4 N3 107.0(3) . . ?
C28 N4 Fe1 139.1(3) . . ?
N3 N4 Fe1 113.7(3) . . ?
C36 N5 N6 110.6(4) . . ?
C36 N5 B1 129.7(4) . . ?
N6 N5 B1 119.7(3) . . ?
C38 N6 N5 105.7(3) . . ?
C38 N6 Fe1 138.6(3) . . ?
N5 N6 Fe1 114.5(3) . . ?
C6 N13 Fe1 104.9(3) . . ?
C6 N13 H13A 110.8 . . ?
Fe1 N13 H13A 110.8 . . ?
C6 N13 H13B 110.8 . . ?
Fe1 N13 H13B 110.8 . . ?
H13A N13 H13B 108.8 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C1 109.7(4) . . ?
C2 C4 C9 108.2(4) . . ?
C1 C4 C9 110.6(4) . . ?
C2 C4 C3 109.4(4) . . ?
C1 C4 C3 106.9(4) . . ?
C9 C4 C3 112.1(4) . . ?
C6 C5 C9 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C9 C5 H5 119.5 . . ?
C5 C6 C7 122.5(4) . . ?
C5 C6 N13 122.0(4) . . ?
C7 C6 N13 115.2(4) . . ?
O1 C7 C6 118.5(4) . . ?
O1 C7 C8 123.0(4) . . ?
C6 C7 C8 118.5(4) . . ?
C10 C8 C7 117.7(4) . . ?
C10 C8 C12 121.5(4) . . ?
C7 C8 C12 120.7(4) . . ?
C5 C9 C10 115.8(4) . . ?
C5 C9 C4 121.8(4) . . ?
C10 C9 C4 122.3(4) . . ?
C8 C10 C9 124.3(4) . . ?
C8 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C11 C12 C13 109.3(4) . . ?
C11 C12 C8 110.5(4) . . ?
C13 C12 C8 109.0(4) . . ?
C11 C12 C14 107.9(4) . . ?
C13 C12 C14 107.6(4) . . ?
C8 C12 C14 112.4(4) . . ?
C12 C13 H13C 109.5 . . ?
C12 C13 H17D 109.5 . . ?
H13C C13 H17D 109.5 . . ?
C12 C13 H19D 109.5 . . ?
H13C C13 H19D 109.5 . . ?
H17D C13 H19D 109.5 . . ?
C12 C14 H13D 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H13D C14 H14C 109.5 . . ?
C12 C14 H15D 109.5 . . ?
H13D C14 H15D 109.5 . . ?
H14C C14 H15D 109.5 . . ?
C20 C15 C16 118.0(4) . . ?
C20 C15 C21 119.5(4) . . ?
C16 C15 C21 122.5(4) . . ?
C17 C16 C15 121.4(4) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.8(5) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C15 121.1(4) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
N1 C21 C22 109.9(4) . . ?
N1 C21 C15 122.6(4) . . ?
C22 C21 C15 127.5(4) . . ?
C23 C22 C21 106.4(4) . . ?
C23 C22 H22 126.8 . . ?
C21 C22 H22 126.8 . . ?
N2 C23 C22 107.1(4) . . ?
N2 C23 C24 123.8(4) . . ?
C22 C23 C24 129.0(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C27 107.6(4) . . ?
N3 C26 C25 121.4(4) . . ?
C27 C26 C25 130.9(4) . . ?
C26 C27 C28 107.0(4) . . ?
C26 C27 H27 126.5 . . ?
C28 C27 H27 126.5 . . ?
N4 C28 C27 109.5(4) . . ?
N4 C28 C29 122.7(4) . . ?
C27 C28 C29 127.7(4) . . ?
C34 C29 C30 118.9(4) . . ?
C34 C29 C28 122.6(4) . . ?
C30 C29 C28 118.3(4) . . ?
C31 C30 C29 119.5(5) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 122.1(5) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C33 118.4(5) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C32 C33 C34 120.8(5) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C29 120.2(4) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 C37 108.0(4) . . ?
N5 C36 C35 123.0(4) . . ?
C37 C36 C35 129.0(4) . . ?
C36 C37 C38 105.6(4) . . ?
C36 C37 H37 127.2 . . ?
C38 C37 H37 127.2 . . ?
N6 C38 C37 110.2(4) . . ?
N6 C38 C39 122.0(4) . . ?
C37 C38 C39 127.7(4) . . ?
C40 C39 C44 118.5(4) . . ?
C40 C39 C38 121.8(4) . . ?
C44 C39 C38 119.6(4) . . ?
C41 C40 C39 120.0(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 120.4(4) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 120.0(5) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 120.8(5) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?
N3 B1 N5 109.1(4) . . ?
N3 B1 N2 110.2(4) . . ?
N5 B1 N2 108.9(3) . . ?
N3 B1 H1AA 106.8 . . ?
N5 B1 H1AA 112.4 . . ?
N2 B1 H1AA 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 N1 N2 C23 -1.2(5) . . . . ?
Fe1 N1 N2 C23 165.3(3) . . . . ?
C21 N1 N2 B1 172.7(4) . . . . ?
Fe1 N1 N2 B1 -20.9(4) . . . . ?
C26 N3 N4 C28 -0.1(5) . . . . ?
B1 N3 N4 C28 -174.2(4) . . . . ?
C26 N3 N4 Fe1 -176.1(3) . . . . ?
B1 N3 N4 Fe1 9.7(5) . . . . ?
C36 N5 N6 C38 -0.4(4) . . . . ?
B1 N5 N6 C38 178.6(4) . . . . ?
C36 N5 N6 Fe1 169.2(3) . . . . ?
B1 N5 N6 Fe1 -11.9(5) . . . . ?
C9 C5 C6 C7 -0.4(7) . . . . ?
C9 C5 C6 N13 -174.4(4) . . . . ?
Fe1 N13 C6 C5 159.7(4) . . . . ?
Fe1 N13 C6 C7 -14.8(4) . . . . ?
Fe1 O1 C7 C6 20.5(5) . . . . ?
Fe1 O1 C7 C8 -157.5(3) . . . . ?
C5 C6 C7 O1 -175.6(4) . . . . ?
N13 C6 C7 O1 -1.2(6) . . . . ?
C5 C6 C7 C8 2.5(7) . . . . ?
N13 C6 C7 C8 176.9(4) . . . . ?
O1 C7 C8 C10 175.9(4) . . . . ?
C6 C7 C8 C10 -2.2(6) . . . . ?
O1 C7 C8 C12 -3.3(6) . . . . ?
C6 C7 C8 C12 178.7(4) . . . . ?
C6 C5 C9 C10 -1.9(6) . . . . ?
C6 C5 C9 C4 -179.5(4) . . . . ?
C2 C4 C9 C5 75.6(5) . . . . ?
C1 C4 C9 C5 -44.6(6) . . . . ?
C3 C4 C9 C5 -163.7(4) . . . . ?
C2 C4 C9 C10 -101.9(5) . . . . ?
C1 C4 C9 C10 138.0(4) . . . . ?
C3 C4 C9 C10 18.8(6) . . . . ?
C7 C8 C10 C9 -0.2(7) . . . . ?
C12 C8 C10 C9 178.9(4) . . . . ?
C5 C9 C10 C8 2.2(6) . . . . ?
C4 C9 C10 C8 179.8(4) . . . . ?
C10 C8 C12 C11 -124.9(4) . . . . ?
C7 C8 C12 C11 54.2(5) . . . . ?
C10 C8 C12 C13 114.9(4) . . . . ?
C7 C8 C12 C13 -66.0(5) . . . . ?
C10 C8 C12 C14 -4.3(6) . . . . ?
C7 C8 C12 C14 174.8(4) . . . . ?
C20 C15 C16 C17 -0.9(7) . . . . ?
C21 C15 C16 C17 178.4(4) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C17 C18 C19 C20 -0.2(7) . . . . ?
C18 C19 C20 C15 0.1(7) . . . . ?
C16 C15 C20 C19 0.4(7) . . . . ?
C21 C15 C20 C19 -178.9(4) . . . . ?
N2 N1 C21 C22 0.9(5) . . . . ?
Fe1 N1 C21 C22 -161.0(3) . . . . ?
N2 N1 C21 C15 179.7(4) . . . . ?
Fe1 N1 C21 C15 17.8(7) . . . . ?
C20 C15 C21 N1 -149.6(4) . . . . ?
C16 C15 C21 N1 31.2(7) . . . . ?
C20 C15 C21 C22 29.0(7) . . . . ?
C16 C15 C21 C22 -150.3(5) . . . . ?
N1 C21 C22 C23 -0.3(5) . . . . ?
C15 C21 C22 C23 -179.0(4) . . . . ?
N1 N2 C23 C22 1.0(5) . . . . ?
B1 N2 C23 C22 -172.0(4) . . . . ?
N1 N2 C23 C24 -175.1(4) . . . . ?
B1 N2 C23 C24 11.9(7) . . . . ?
C21 C22 C23 N2 -0.4(5) . . . . ?
C21 C22 C23 C24 175.4(4) . . . . ?
N4 N3 C26 C27 -0.1(5) . . . . ?
B1 N3 C26 C27 173.5(4) . . . . ?
N4 N3 C26 C25 177.6(4) . . . . ?
B1 N3 C26 C25 -8.8(7) . . . . ?
N3 C26 C27 C28 0.3(5) . . . . ?
C25 C26 C27 C28 -177.1(5) . . . . ?
N3 N4 C28 C27 0.3(5) . . . . ?
Fe1 N4 C28 C27 174.7(3) . . . . ?
N3 N4 C28 C29 177.2(4) . . . . ?
Fe1 N4 C28 C29 -8.3(7) . . . . ?
C26 C27 C28 N4 -0.3(5) . . . . ?
C26 C27 C28 C29 -177.1(4) . . . . ?
N4 C28 C29 C34 -12.7(7) . . . . ?
C27 C28 C29 C34 163.7(4) . . . . ?
N4 C28 C29 C30 171.7(4) . . . . ?
C27 C28 C29 C30 -12.0(7) . . . . ?
C34 C29 C30 C31 -1.7(7) . . . . ?
C28 C29 C30 C31 174.2(5) . . . . ?
C29 C30 C31 C32 1.9(8) . . . . ?
C30 C31 C32 C33 -0.7(9) . . . . ?
C31 C32 C33 C34 -0.8(8) . . . . ?
C32 C33 C34 C29 1.0(7) . . . . ?
C30 C29 C34 C33 0.3(7) . . . . ?
C28 C29 C34 C33 -175.4(4) . . . . ?
N6 N5 C36 C37 -0.2(5) . . . . ?
B1 N5 C36 C37 -179.0(4) . . . . ?
N6 N5 C36 C35 179.7(4) . . . . ?
B1 N5 C36 C35 0.9(7) . . . . ?
N5 C36 C37 C38 0.7(5) . . . . ?
C35 C36 C37 C38 -179.2(4) . . . . ?
N5 N6 C38 C37 0.8(4) . . . . ?
Fe1 N6 C38 C37 -164.7(3) . . . . ?
N5 N6 C38 C39 -175.8(4) . . . . ?
Fe1 N6 C38 C39 18.7(6) . . . . ?
C36 C37 C38 N6 -0.9(5) . . . . ?
C36 C37 C38 C39 175.4(4) . . . . ?
N6 C38 C39 C40 41.1(6) . . . . ?
C37 C38 C39 C40 -134.8(5) . . . . ?
N6 C38 C39 C44 -141.9(4) . . . . ?
C37 C38 C39 C44 42.1(6) . . . . ?
C44 C39 C40 C41 -1.0(6) . . . . ?
C38 C39 C40 C41 176.0(4) . . . . ?
C39 C40 C41 C42 0.5(7) . . . . ?
C40 C41 C42 C43 0.0(7) . . . . ?
C41 C42 C43 C44 0.1(7) . . . . ?
C42 C43 C44 C39 -0.6(8) . . . . ?
C40 C39 C44 C43 1.1(7) . . . . ?
C38 C39 C44 C43 -175.9(4) . . . . ?
C26 N3 B1 N5 -117.9(4) . . . . ?
N4 N3 B1 N5 54.9(5) . . . . ?
C26 N3 B1 N2 122.5(4) . . . . ?
N4 N3 B1 N2 -64.6(5) . . . . ?
C36 N5 B1 N3 126.4(4) . . . . ?
N6 N5 B1 N3 -52.3(5) . . . . ?
C36 N5 B1 N2 -113.2(5) . . . . ?
N6 N5 B1 N2 68.0(5) . . . . ?
C23 N2 B1 N3 -115.7(5) . . . . ?
N1 N2 B1 N3 71.8(5) . . . . ?
C23 N2 B1 N5 124.6(4) . . . . ?
N1 N2 B1 N5 -47.9(5) . . . . ?

_refine_diff_density_max         0.513
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.172

# 
_vrf_RINTA01_sc23_sqd            
;
PROBLEM: The value of Rint is greater than 0.18
            Rint given   0.198
RESPONSE: The large Rint value is due to the poor quality of crystal.
;
# end validation Reply Form 
_vrf_PLAT020_sc23_sqd            
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.198 Report
RESPONSE: The large Rint value is due to the poor quality of crystal.
;
# end validation Reply Form
_vrf_PLAT026_sc23_sqd            
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        34% Check
RESPONSE: The alert arises due to the poor diffraction of the crystal 
at low angles.
;
# end validation Reply Form
# end validation Reply Form
# end validation Reply Form

