# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_[(mtL42CH2dtbp)FeII(H2O)(OH)]
_database_code_depnum_ccdc_archive 'CCDC 1992915'
loop_
_audit_author_name
_audit_author_address
'Regis Guillot'
;ICMMO UMR CNRS Universite Paris Saclay FRANCE
France
;
_audit_update_record             
;
2020-03-26 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;


#2409_GuillotICMMO



_audit_creation_method           SHELXL-2018/3

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '(C33 H48 Fe N7 O3),(F6 P),(C5 H12 O),1/4(CO)'
_chemical_formula_sum            'C38.50 H60 F6 Fe N7 O4.50 P'
_chemical_melting_point          ?


_exptl_crystal_description       plate
_exptl_crystal_colour            ?

_diffrn_ambient_temperature      100(1)
_chemical_formula_weight         893.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 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 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0176 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1026 0.0946 '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 2yn'
_chemical_absolute_configuration .

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'

_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.
;

_cell_length_a                   41.523(2)
_cell_length_b                   10.7009(5)
_cell_length_c                   21.0891(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.475(2)
_cell_angle_gamma                90
_cell_volume                     9214.4(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.65
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             3768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.432
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7620
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_process_details   'Bruker APEX 2'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101577
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_av_R_equivalents  0.1315
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.964
_diffrn_reflns_theta_max         30.586
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14074
_reflns_number_gt                8852
_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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1467P)²+27.3725P] 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         14074
_refine_ls_number_parameters     541
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0853
_refine_ls_wR_factor_ref         0.2758
_refine_ls_wR_factor_gt          0.2353
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_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
C100 C 0.4860(4) 0.7970(16) 0.7411(8) 0.0342(15) Uani 0.25 1 d D . P A 1
OH O 0.16535(6) 0.5869(2) 0.91145(11) 0.014 Uani 1 1 d D . . . .
H102 H 0.1797(8) 0.549(2) 0.9407(7) 0.017 Uiso 1 1 d D U . . .
OH2 O 0.11718(7) 0.4387(2) 0.82005(12) 0.021 Uani 1 1 d D . . . .
H100 H 0.1000(7) 0.421(4) 0.8368(16) 0.025 Uiso 1 1 d D U . . .
H101 H 0.1173(3) 0.407(4) 0.7803(9) 0.025 Uiso 1 1 d D U . . .
C101 C 0.4920(4) 0.9023(14) 0.7405(7) 0.0342(15) Uani 0.25 1 d D . P B 2
C1 C 0.17636(10) 0.3370(4) 0.97499(19) 0.0271(8) Uani 1 1 d . . . . .
H1A H 0.180084 0.418360 0.992868 0.033 Uiso 1 1 calc R U . . .
C2 C 0.17638(11) 0.2359(4) 1.0161(2) 0.0316(9) Uani 1 1 d . . . . .
H2 H 0.180189 0.247502 1.061523 0.038 Uiso 1 1 calc R U . . .
C3 C 0.17081(11) 0.1192(4) 0.9900(2) 0.0327(9) Uani 1 1 d . . . . .
H3 H 0.169850 0.049146 1.017233 0.039 Uiso 1 1 calc R U . . .
C4 C 0.16656(10) 0.1032(4) 0.9237(2) 0.0292(8) Uani 1 1 d . . . . .
H4A H 0.163408 0.022254 0.905083 0.035 Uiso 1 1 calc R U . . .
C5 C 0.16700(9) 0.2080(3) 0.88507(19) 0.0237(7) Uani 1 1 d . . . . .
C6 C 0.16038(10) 0.2014(3) 0.8124(2) 0.0275(8) Uani 1 1 d . . . . .
H6A H 0.171252 0.126652 0.798370 0.033 Uiso 1 1 calc R U . . .
H6B H 0.136522 0.193115 0.796608 0.033 Uiso 1 1 calc R U . . .
C7 C 0.15655(10) 0.3271(4) 0.71621(18) 0.0286(8) Uani 1 1 d . . . . .
H7A H 0.167222 0.393382 0.695532 0.043 Uiso 1 1 calc R U . . .
H7B H 0.133394 0.347982 0.714047 0.043 Uiso 1 1 calc R U . . .
H7C H 0.158297 0.247789 0.693825 0.043 Uiso 1 1 calc R U . . .
C8 C 0.20895(9) 0.3085(3) 0.78924(19) 0.0241(7) Uani 1 1 d . . . . .
H8C H 0.214362 0.258618 0.753042 0.029 Uiso 1 1 calc R U . . .
H8D H 0.218832 0.266893 0.830088 0.029 Uiso 1 1 calc R U . . .
C9 C 0.22275(9) 0.4387(3) 0.78743(18) 0.0233(7) Uani 1 1 d . . . . .
H9A H 0.246850 0.434477 0.791432 0.028 Uiso 1 1 calc R U . . .
H9B H 0.213632 0.478928 0.745761 0.028 Uiso 1 1 calc R U . . .
C10 C 0.13257(10) 0.6429(4) 0.72957(18) 0.0273(8) Uani 1 1 d . . . . .
H10 H 0.113818 0.590808 0.726324 0.033 Uiso 1 1 calc R U . . .
C11 C 0.13136(11) 0.7461(4) 0.6895(2) 0.0345(9) Uani 1 1 d . . . . .
H11 H 0.112108 0.764377 0.659016 0.041 Uiso 1 1 calc R U . . .
C12 C 0.15857(11) 0.8218(4) 0.6945(2) 0.0347(9) Uani 1 1 d . . . . .
H12 H 0.158269 0.893350 0.667781 0.042 Uiso 1 1 calc R U . . .
C13 C 0.18621(10) 0.7925(4) 0.7388(2) 0.0298(8) Uani 1 1 d . . . . .
H13 H 0.205111 0.844041 0.743116 0.036 Uiso 1 1 calc R U . . .
C14 C 0.18621(9) 0.6871(3) 0.77701(18) 0.0223(7) Uani 1 1 d . . . . .
C15 C 0.21518(9) 0.6492(3) 0.82686(18) 0.0233(7) Uani 1 1 d . . . . .
H15A H 0.235620 0.668608 0.810929 0.028 Uiso 1 1 calc R U . . .
H15B H 0.215246 0.697638 0.866869 0.028 Uiso 1 1 calc R U . . .
C16 C 0.26957(9) 0.5465(3) 0.90971(17) 0.0204(7) Uani 1 1 d . . . . .
C17 C 0.28351(9) 0.6366(3) 0.95203(17) 0.0218(7) Uani 1 1 d . . . . .
H17 H 0.274560 0.673419 0.985971 0.026 Uiso 1 1 calc R U . . .
C18 C 0.37072(9) 0.6999(3) 0.98751(18) 0.0222(7) Uani 1 1 d . . . . .
C19 C 0.38218(9) 0.6768(3) 1.05293(18) 0.0222(7) Uani 1 1 d . . . . .
C20 C 0.41407(9) 0.6312(4) 1.07401(18) 0.0252(7) Uani 1 1 d . . . . .
C21 C 0.43322(9) 0.6075(4) 1.02775(19) 0.0269(8) Uani 1 1 d . . . . .
H21 H 0.454624 0.574907 1.041499 0.032 Uiso 1 1 calc R U . . .
C22 C 0.42247(10) 0.6295(4) 0.96174(19) 0.0274(8) Uani 1 1 d . . . . .
C23 C 0.39090(9) 0.6772(3) 0.94313(18) 0.0245(7) Uani 1 1 d . . . . .
H23 H 0.383012 0.694577 0.898856 0.029 Uiso 1 1 calc R U . . .
C24 C 0.42804(11) 0.6132(4) 1.1462(2) 0.0328(9) Uani 1 1 d . . . . .
C25 C 0.42923(12) 0.7407(5) 1.1804(2) 0.0427(11) Uani 1 1 d . . . . .
H25A H 0.436017 0.728824 1.226954 0.064 Uiso 1 1 calc R U . . .
H25B H 0.407461 0.779208 1.171476 0.064 Uiso 1 1 calc R U . . .
H25C H 0.444964 0.795178 1.164394 0.064 Uiso 1 1 calc R U . . .
C26 C 0.40689(12) 0.5208(5) 1.1773(2) 0.0407(11) Uani 1 1 d . . . . .
H26A H 0.406513 0.439597 1.155672 0.061 Uiso 1 1 calc R U . . .
H26B H 0.384511 0.553244 1.172665 0.061 Uiso 1 1 calc R U . . .
H26C H 0.416227 0.511009 1.223116 0.061 Uiso 1 1 calc R U . . .
C27 C 0.46273(12) 0.5601(6) 1.1582(2) 0.0443(12) Uani 1 1 d . . . . .
H27A H 0.477563 0.619735 1.143057 0.066 Uiso 1 1 calc R U . . .
H27B H 0.462954 0.481096 1.134735 0.066 Uiso 1 1 calc R U . . .
H27C H 0.469940 0.545215 1.204444 0.066 Uiso 1 1 calc R U . . .
C28 C 0.44508(10) 0.6030(4) 0.9137(2) 0.0337(9) Uani 1 1 d . . . . .
C29 C 0.45270(16) 0.4634(6) 0.9148(3) 0.0583(16) Uani 1 1 d . . . . .
H29A H 0.462096 0.437763 0.958869 0.087 Uiso 1 1 calc R U . . .
H29B H 0.468410 0.446223 0.886359 0.087 Uiso 1 1 calc R U . . .
H29C H 0.432474 0.416485 0.899761 0.087 Uiso 1 1 calc R U . . .
C30 C 0.42941(14) 0.6397(7) 0.8444(2) 0.0563(16) Uani 1 1 d . . . . .
H30A H 0.408446 0.596205 0.832034 0.085 Uiso 1 1 calc R U . . .
H30B H 0.444084 0.616184 0.814882 0.085 Uiso 1 1 calc R U . . .
H30C H 0.425722 0.730217 0.842170 0.085 Uiso 1 1 calc R U . . .
C31 C 0.47672(12) 0.6788(5) 0.9315(3) 0.0437(11) Uani 1 1 d . . . . .
H31A H 0.471473 0.768202 0.929984 0.066 Uiso 1 1 calc R U . . .
H31B H 0.491170 0.660510 0.900729 0.066 Uiso 1 1 calc R U . . .
H31C H 0.487754 0.656309 0.975072 0.066 Uiso 1 1 calc R U . . .
C37 C 0.33719(9) 0.7559(3) 0.96323(18) 0.0217(7) Uani 1 1 d . . . . .
H37A H 0.329506 0.798274 0.999460 0.026 Uiso 1 1 calc R U . . .
H37B H 0.339068 0.819720 0.930138 0.026 Uiso 1 1 calc R U . . .
C40 C 0.23671(9) 0.4860(3) 0.90401(17) 0.0223(7) Uani 1 1 d . . . . .
H40A H 0.226259 0.514919 0.940008 0.027 Uiso 1 1 calc R U . . .
H40B H 0.239707 0.394394 0.908343 0.027 Uiso 1 1 calc R U . . .
N1 N 0.17122(8) 0.3234(3) 0.91061(15) 0.0230(6) Uani 1 1 d . . . . .
N2 N 0.15931(8) 0.6146(3) 0.77263(15) 0.0222(6) Uani 1 1 d . . . . .
N3 N 0.17265(8) 0.3152(3) 0.78411(15) 0.0224(6) Uani 1 1 d . . . . .
N4 N 0.21418(7) 0.5136(3) 0.84132(14) 0.0189(6) Uani 1 1 d . . . . .
N5 N 0.29102(8) 0.5216(3) 0.86885(15) 0.0240(6) Uani 1 1 d . . . . .
N6 N 0.31701(8) 0.5927(3) 0.88451(15) 0.0230(6) Uani 1 1 d . . . . .
N7 N 0.31268(7) 0.6620(3) 0.93526(14) 0.0196(6) Uani 1 1 d . . . . .
O1 O 0.36210(7) 0.6946(3) 1.09730(13) 0.0269(6) Uani 1 1 d . . . . .
H1 H 0.351302 0.760685 1.088600 0.040 Uiso 1 1 calc R U . . .
Fe1 Fe 0.16212(2) 0.47176(4) 0.84392(2) 0.01925(14) Uani 1 1 d D . . . .
F1 F 0.26139(8) 0.4593(3) 0.18172(13) 0.0490(8) Uani 1 1 d . . . . .
F2 F 0.27470(7) 0.5811(3) 0.10339(14) 0.0439(7) Uani 1 1 d . . . . .
F3 F 0.22360(7) 0.5688(2) 0.04794(12) 0.0403(6) Uani 1 1 d . . . . .
F4 F 0.20891(8) 0.4461(3) 0.12630(15) 0.0465(7) Uani 1 1 d . . . . .
F5 F 0.23206(6) 0.6341(2) 0.15180(11) 0.0284(5) Uani 1 1 d . . . . .
F6 F 0.25146(7) 0.3902(2) 0.07814(12) 0.0363(6) Uani 1 1 d . . . . .
P1 P 0.24198(3) 0.51180(9) 0.11484(5) 0.0237(2) Uani 1 1 d . . . . .
C32 C 0.08667(16) 0.2321(7) 0.9725(4) 0.0694(19) Uani 1 1 d . . . . .
H32A H 0.063216 0.219816 0.956455 0.104 Uiso 1 1 calc R U . . .
H32B H 0.097229 0.150806 0.982617 0.104 Uiso 1 1 calc R U . . .
H32C H 0.096528 0.273928 0.939313 0.104 Uiso 1 1 calc R U . . .
C33 C 0.07742(13) 0.4254(5) 1.0174(3) 0.0498(13) Uani 1 1 d . . . . .
C34 C 0.0874(2) 0.4894(6) 1.0842(3) 0.0707(19) Uani 1 1 d . . . . .
H34A H 0.079790 0.438618 1.117252 0.106 Uiso 1 1 calc R U . . .
H34B H 0.077352 0.572521 1.082916 0.106 Uiso 1 1 calc R U . . .
H34C H 0.111262 0.497533 1.094578 0.106 Uiso 1 1 calc R U . . .
C35 C 0.0920(2) 0.5008(6) 0.9680(3) 0.0682(18) Uani 1 1 d . . . . .
H35A H 0.115655 0.510613 0.983141 0.102 Uiso 1 1 calc R U . . .
H35B H 0.081675 0.583343 0.962715 0.102 Uiso 1 1 calc R U . . .
H35C H 0.088169 0.456798 0.926603 0.102 Uiso 1 1 calc R U . . .
C36 C 0.03978(17) 0.4230(7) 1.0008(4) 0.082(2) Uani 1 1 d . . . . .
H36A H 0.032835 0.379812 0.959588 0.123 Uiso 1 1 calc R U . . .
H36B H 0.031391 0.508762 0.997404 0.123 Uiso 1 1 calc R U . . .
H36C H 0.031139 0.378727 1.034792 0.123 Uiso 1 1 calc R U . . .
O101 O 0.4877(3) 0.9774(11) 0.7975(6) 0.0342(15) Uani 0.25 1 d D . P B 2
O2 O 0.09106(11) 0.3065(4) 1.0285(2) 0.0625(11) Uani 1 1 d . . . . .
O100 O 0.4582(3) 0.8277(11) 0.7023(6) 0.0342(15) Uani 0.25 1 d D . P A 1


_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
C100 C100 1.16(3) 2_656 ?
C100 O100 1.329(15) . ?
OH Fe1 1.870(2) . ?
OH2 Fe1 1.876(3) . ?
C101 C101 0.71(3) 2_656 ?
C101 O101 1.484(15) . ?
C101 O101 1.50(2) 2_656 ?
C1 N1 1.344(5) . ?
C1 C2 1.386(5) . ?
C2 C3 1.367(6) . ?
C3 C4 1.389(6) . ?
C4 C5 1.387(5) . ?
C5 N1 1.346(5) . ?
C5 C6 1.508(5) . ?
C6 N3 1.486(5) . ?
C7 N3 1.472(5) . ?
C8 N3 1.493(5) . ?
C8 C9 1.510(5) . ?
C9 N4 1.486(5) . ?
C10 N2 1.335(5) . ?
C10 C11 1.387(5) . ?
C11 C12 1.378(6) . ?
C12 C13 1.378(6) . ?
C13 C14 1.386(5) . ?
C14 N2 1.349(5) . ?
C14 C15 1.503(5) . ?
C15 N4 1.485(4) . ?
C16 C17 1.369(5) . ?
C16 N5 1.373(5) . ?
C16 C40 1.496(5) . ?
C17 N7 1.350(5) . ?
C18 C23 1.387(5) . ?
C18 C19 1.397(5) . ?
C18 C37 1.516(5) . ?
C19 O1 1.375(5) . ?
C19 C20 1.405(5) . ?
C20 C21 1.389(5) . ?
C20 C24 1.540(6) . ?
C21 C22 1.402(6) . ?
C22 C23 1.395(5) . ?
C22 C28 1.528(6) . ?
C24 C27 1.527(6) . ?
C24 C25 1.539(7) . ?
C24 C26 1.545(7) . ?
C28 C29 1.527(7) . ?
C28 C31 1.531(6) . ?
C28 C30 1.539(7) . ?
C37 N7 1.474(5) . ?
C40 N4 1.503(4) . ?
N1 Fe1 2.109(3) . ?
N2 Fe1 2.132(3) . ?
N3 Fe1 2.189(3) . ?
N4 Fe1 2.218(3) . ?
N5 N6 1.312(4) . ?
N6 N7 1.341(4) . ?
F1 P1 1.594(3) . ?
F2 P1 1.604(3) . ?
F3 P1 1.598(3) . ?
F4 P1 1.600(3) . ?
F5 P1 1.614(2) . ?
F6 P1 1.600(2) . ?
C32 O2 1.410(7) . ?
C33 O2 1.396(7) . ?
C33 C35 1.528(8) . ?
C33 C36 1.538(8) . ?
C33 C34 1.553(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
C100 C100 O100 156(2) 2_656 . ?
C101 C101 O101 77(2) 2_656 . ?
C101 C101 O101 75(2) 2_656 2_656 ?
O101 C101 O101 107.7(13) . 2_656 ?
N1 C1 C2 122.0(4) . . ?
C3 C2 C1 118.7(4) . . ?
C2 C3 C4 120.0(4) . . ?
C5 C4 C3 118.6(4) . . ?
N1 C5 C4 121.4(4) . . ?
N1 C5 C6 115.8(3) . . ?
C4 C5 C6 122.6(3) . . ?
N3 C6 C5 110.9(3) . . ?
N3 C8 C9 109.7(3) . . ?
N4 C9 C8 109.5(3) . . ?
N2 C10 C11 122.0(4) . . ?
C12 C11 C10 118.8(4) . . ?
C13 C12 C11 119.3(4) . . ?
C12 C13 C14 119.4(4) . . ?
N2 C14 C13 121.1(3) . . ?
N2 C14 C15 116.1(3) . . ?
C13 C14 C15 122.8(3) . . ?
N4 C15 C14 111.0(3) . . ?
C17 C16 N5 107.5(3) . . ?
C17 C16 C40 129.0(3) . . ?
N5 C16 C40 123.5(3) . . ?
N7 C17 C16 105.3(3) . . ?
C23 C18 C19 119.8(3) . . ?
C23 C18 C37 118.1(3) . . ?
C19 C18 C37 122.0(3) . . ?
O1 C19 C18 120.5(3) . . ?
O1 C19 C20 119.1(3) . . ?
C18 C19 C20 120.4(3) . . ?
C21 C20 C19 117.9(3) . . ?
C21 C20 C24 120.7(3) . . ?
C19 C20 C24 121.3(3) . . ?
C20 C21 C22 123.2(4) . . ?
C23 C22 C21 117.0(4) . . ?
C23 C22 C28 122.7(4) . . ?
C21 C22 C28 120.3(3) . . ?
C18 C23 C22 121.8(4) . . ?
C27 C24 C25 107.7(4) . . ?
C27 C24 C20 112.6(4) . . ?
C25 C24 C20 109.0(4) . . ?
C27 C24 C26 106.5(4) . . ?
C25 C24 C26 110.0(4) . . ?
C20 C24 C26 111.0(4) . . ?
C29 C28 C22 108.8(4) . . ?
C29 C28 C31 110.4(4) . . ?
C22 C28 C31 110.1(4) . . ?
C29 C28 C30 108.3(5) . . ?
C22 C28 C30 112.2(4) . . ?
C31 C28 C30 107.0(4) . . ?
N7 C37 C18 113.0(3) . . ?
C16 C40 N4 113.5(3) . . ?
C1 N1 C5 119.3(3) . . ?
C1 N1 Fe1 124.6(3) . . ?
C5 N1 Fe1 115.4(2) . . ?
C10 N2 C14 119.4(3) . . ?
C10 N2 Fe1 125.1(3) . . ?
C14 N2 Fe1 115.2(2) . . ?
C7 N3 C6 109.5(3) . . ?
C7 N3 C8 110.4(3) . . ?
C6 N3 C8 110.3(3) . . ?
C7 N3 Fe1 113.0(2) . . ?
C6 N3 Fe1 106.1(2) . . ?
C8 N3 Fe1 107.4(2) . . ?
C15 N4 C9 110.5(3) . . ?
C15 N4 C40 109.7(3) . . ?
C9 N4 C40 111.7(3) . . ?
C15 N4 Fe1 105.4(2) . . ?
C9 N4 Fe1 106.3(2) . . ?
C40 N4 Fe1 113.1(2) . . ?
N6 N5 C16 109.1(3) . . ?
N5 N6 N7 107.4(3) . . ?
N6 N7 C17 110.8(3) . . ?
N6 N7 C37 120.9(3) . . ?
C17 N7 C37 128.3(3) . . ?
OH Fe1 OH2 104.98(11) . . ?
OH Fe1 N1 90.51(11) . . ?
OH2 Fe1 N1 94.93(11) . . ?
OH Fe1 N2 92.97(11) . . ?
OH2 Fe1 N2 91.24(11) . . ?
N1 Fe1 N2 171.90(12) . . ?
OH Fe1 N3 161.70(11) . . ?
OH2 Fe1 N3 89.68(11) . . ?
N1 Fe1 N3 77.15(12) . . ?
N2 Fe1 N3 97.67(12) . . ?
OH Fe1 N4 87.16(11) . . ?
OH2 Fe1 N4 163.31(11) . . ?
N1 Fe1 N4 96.39(12) . . ?
N2 Fe1 N4 76.50(11) . . ?
N3 Fe1 N4 80.95(11) . . ?
F1 P1 F3 177.69(19) . . ?
F1 P1 F6 90.70(15) . . ?
F3 P1 F6 90.19(14) . . ?
F1 P1 F4 91.21(19) . . ?
F3 P1 F4 90.90(18) . . ?
F6 P1 F4 90.50(15) . . ?
F1 P1 F2 89.44(18) . . ?
F3 P1 F2 88.42(17) . . ?
F6 P1 F2 90.79(15) . . ?
F4 P1 F2 178.54(16) . . ?
F1 P1 F5 89.46(14) . . ?
F3 P1 F5 89.66(13) . . ?
F6 P1 F5 179.44(15) . . ?
F4 P1 F5 88.95(14) . . ?
F2 P1 F5 89.75(14) . . ?
O2 C33 C35 113.4(5) . . ?
O2 C33 C36 112.8(5) . . ?
C35 C33 C36 111.5(6) . . ?
O2 C33 C34 102.5(5) . . ?
C35 C33 C34 108.2(5) . . ?
C36 C33 C34 107.8(6) . . ?
C33 O2 C32 112.8(5) . . ?

_refine_diff_density_max         1.769
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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_[(mtL42CH2dtbp)FeIICl]
_database_code_depnum_ccdc_archive 'CCDC 1992916'
loop_
_audit_author_name
_audit_author_address
'Regis Guillot'
;ICMMO UMR CNRS Universite Paris Saclay FRANCE
France
;
_audit_update_record             
;
2020-03-26 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;

#2447_GuillotICMMO

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C33 H45 Cl Fe N7 O, F6 P, C H2 Cl2'
_chemical_formula_sum            'C34 H47 Cl3 F6 Fe N7 O P'
_chemical_melting_point          ?


_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_diffrn_ambient_temperature      100(1)
_chemical_formula_weight         876.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 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 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0176 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1026 0.0946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3460 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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'

_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.
;

_cell_length_a                   15.0611(14)
_cell_length_b                   27.640(2)
_cell_length_c                   9.9365(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.973(5)
_cell_angle_gamma                90
_cell_volume                     3956.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    1761
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      18.88
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.691
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8828
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_process_details   'Bruker APEX2'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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            93463
_diffrn_reflns_av_unetI/netI     0.2235
_diffrn_reflns_av_R_equivalents  0.2854
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.414
_diffrn_reflns_theta_max         30.599
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12050
_reflns_number_gt                4491
_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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0934P)²] 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         12050
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2410
_refine_ls_R_factor_gt           0.0854
_refine_ls_wR_factor_ref         0.2419
_refine_ls_wR_factor_gt          0.1753
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_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
C28B C 0.420(3) 0.1623(9) 0.057(2) 0.055(10) Uani 0.278(15) 1 d . . P A 2
H28A H 0.382582 0.132738 0.036101 0.082 Uiso 0.278(15) 1 calc R U P A 2
H28B H 0.424535 0.173265 0.152296 0.082 Uiso 0.278(15) 1 calc R U P A 2
H28C H 0.482224 0.155769 0.049072 0.082 Uiso 0.278(15) 1 calc R U P A 2
C29B C 0.275(2) 0.2140(9) -0.025(3) 0.066(11) Uani 0.278(15) 1 d . . P A 2
H29A H 0.255636 0.247410 -0.051373 0.099 Uiso 0.278(15) 1 calc R U P A 2
H29B H 0.281782 0.209430 0.075700 0.099 Uiso 0.278(15) 1 calc R U P A 2
H29C H 0.227911 0.191652 -0.080025 0.099 Uiso 0.278(15) 1 calc R U P A 2
C27B C 0.373(3) 0.1914(11) -0.185(3) 0.045(10) Uani 0.278(15) 1 d . . P A 2
H27A H 0.356806 0.219689 -0.247226 0.068 Uiso 0.278(15) 1 calc R U P A 2
H27B H 0.327188 0.165641 -0.221694 0.068 Uiso 0.278(15) 1 calc R U P A 2
H27C H 0.434718 0.179883 -0.182403 0.068 Uiso 0.278(15) 1 calc R U P A 2
C1 C 0.1841(4) 0.5275(2) -0.1379(6) 0.0383(14) Uani 1 1 d . . . . .
H1 H 0.220239 0.499332 -0.138509 0.046 Uiso 1 1 calc R U . . .
C2 C 0.1302(5) 0.5458(2) -0.2647(6) 0.0428(16) Uani 1 1 d . . . . .
H2 H 0.128988 0.530473 -0.350757 0.051 Uiso 1 1 calc R U . . .
C3 C 0.0795(5) 0.5858(2) -0.2639(6) 0.0459(17) Uani 1 1 d . . . . .
H3 H 0.043068 0.599409 -0.350155 0.055 Uiso 1 1 calc R U . . .
C4 C 0.0803(4) 0.6069(2) -0.1383(6) 0.0373(14) Uani 1 1 d . . . . .
H4 H 0.043906 0.634836 -0.137033 0.045 Uiso 1 1 calc R U . . .
C5 C 0.1345(4) 0.5870(2) -0.0140(5) 0.0335(14) Uani 1 1 d . . . . .
C6 C 0.1414(5) 0.6095(2) 0.1251(6) 0.0378(14) Uani 1 1 d . . . . .
H6A H 0.185409 0.637028 0.140708 0.045 Uiso 1 1 calc R U . . .
H6B H 0.079901 0.622420 0.124131 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1989(5) 0.6018(2) 0.3763(6) 0.0423(16) Uani 1 1 d . . . . .
H7A H 0.250565 0.623680 0.378865 0.063 Uiso 1 1 calc R U . . .
H7B H 0.217630 0.579050 0.455108 0.063 Uiso 1 1 calc R U . . .
H7C H 0.145425 0.620704 0.383701 0.063 Uiso 1 1 calc R U . . .
C8 C 0.0981(4) 0.5389(2) 0.2366(6) 0.0366(14) Uani 1 1 d . . . . .
H8A H 0.068767 0.529015 0.137792 0.044 Uiso 1 1 calc R U . . .
H8B H 0.049883 0.553990 0.272409 0.044 Uiso 1 1 calc R U . . .
C9 C 0.1368(4) 0.4949(2) 0.3239(6) 0.0338(14) Uani 1 1 d . . . . .
H9A H 0.160220 0.504235 0.424261 0.041 Uiso 1 1 calc R U . . .
H9B H 0.086914 0.470703 0.314246 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2811(4) 0.45072(19) 0.3996(5) 0.0315(13) Uani 1 1 d . . . . .
H10A H 0.319295 0.427434 0.364886 0.038 Uiso 1 1 calc R U . . .
H10B H 0.248040 0.432596 0.456288 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3434(4) 0.48808(19) 0.4909(5) 0.0300(13) Uani 1 1 d . . . . .
C12 C 0.3721(4) 0.4837(2) 0.6362(5) 0.0347(14) Uani 1 1 d . . . . .
H12 H 0.351498 0.457387 0.681044 0.042 Uiso 1 1 calc R U . . .
C13 C 0.4310(4) 0.5182(2) 0.7143(6) 0.0387(15) Uani 1 1 d . . . . .
H13 H 0.452018 0.516078 0.814065 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4591(4) 0.5558(2) 0.6453(6) 0.0340(14) Uani 1 1 d . . . . .
H14 H 0.499545 0.580267 0.696023 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4267(4) 0.5570(2) 0.5007(5) 0.0321(13) Uani 1 1 d . . . . .
H15 H 0.447263 0.582478 0.453079 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1807(4) 0.4380(2) 0.1638(5) 0.0302(13) Uani 1 1 d . . . . .
H16A H 0.125067 0.450459 0.091965 0.036 Uiso 1 1 calc R U . . .
H16B H 0.164168 0.407158 0.201029 0.036 Uiso 1 1 calc R U . . .
C17 C 0.2579(4) 0.43018(18) 0.1001(5) 0.0243(12) Uani 1 1 d . . . . .
C18 C 0.2829(4) 0.3921(2) 0.0300(5) 0.0275(12) Uani 1 1 d . . . . .
H18 H 0.254517 0.361151 0.011391 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4086(4) 0.38362(19) -0.0906(5) 0.0318(13) Uani 1 1 d . . . . .
H19A H 0.459615 0.404734 -0.099653 0.038 Uiso 1 1 calc R U . . .
H19B H 0.366583 0.377605 -0.186312 0.038 Uiso 1 1 calc R U . . .
C20 C 0.4485(4) 0.33613(18) -0.0255(5) 0.0265(12) Uani 1 1 d . . . . .
C21 C 0.5357(4) 0.33408(19) 0.0696(5) 0.0272(12) Uani 1 1 d . . . . .
C22 C 0.5729(4) 0.28906(19) 0.1290(5) 0.0291(13) Uani 1 1 d . . . . .
C23 C 0.5166(4) 0.24903(19) 0.0871(5) 0.0293(13) Uani 1 1 d . . . . .
H23 H 0.539730 0.218592 0.126370 0.035 Uiso 1 1 calc R U . . .
C24 C 0.4285(4) 0.25023(19) -0.0085(5) 0.0302(13) Uani 1 1 d . . . . .
C25 C 0.3951(4) 0.29487(18) -0.0650(5) 0.0271(12) Uani 1 1 d . . . . .
H25 H 0.335248 0.297133 -0.131135 0.033 Uiso 1 1 calc R U . . .
C26 C 0.3714(4) 0.2038(2) -0.0540(6) 0.0336(14) Uani 1 1 d . . . . .
C27A C 0.4191(8) 0.1736(4) -0.1452(12) 0.040(3) Uani 0.722(15) 1 d . . P A 1
H27D H 0.480282 0.162867 -0.087023 0.060 Uiso 0.722(15) 1 calc R U P A 1
H27E H 0.426215 0.193496 -0.222914 0.060 Uiso 0.722(15) 1 calc R U P A 1
H27F H 0.380744 0.145250 -0.183168 0.060 Uiso 0.722(15) 1 calc R U P A 1
C28A C 0.3653(9) 0.1756(4) 0.0681(10) 0.046(3) Uani 0.722(15) 1 d . . P A 1
H28D H 0.427811 0.165995 0.124319 0.069 Uiso 0.722(15) 1 calc R U P A 1
H28E H 0.327663 0.146595 0.035870 0.069 Uiso 0.722(15) 1 calc R U P A 1
H28F H 0.336489 0.195330 0.125787 0.069 Uiso 0.722(15) 1 calc R U P A 1
C29A C 0.2727(6) 0.2135(3) -0.1505(11) 0.049(3) Uani 0.722(15) 1 d . . P A 1
H29D H 0.236116 0.183606 -0.162009 0.073 Uiso 0.722(15) 1 calc R U P A 1
H29E H 0.275929 0.224516 -0.242668 0.073 Uiso 0.722(15) 1 calc R U P A 1
H29F H 0.243089 0.238452 -0.108302 0.073 Uiso 0.722(15) 1 calc R U P A 1
C30 C 0.6707(4) 0.2850(2) 0.2351(5) 0.0323(13) Uani 1 1 d . . . . .
C31 C 0.6959(5) 0.2323(2) 0.2752(6) 0.0506(18) Uani 1 1 d . . . . .
H31A H 0.759061 0.230708 0.339624 0.076 Uiso 1 1 calc R U . . .
H31B H 0.692723 0.213561 0.190207 0.076 Uiso 1 1 calc R U . . .
H31C H 0.652182 0.218885 0.321485 0.076 Uiso 1 1 calc R U . . .
C32 C 0.7446(5) 0.3048(3) 0.1701(6) 0.0480(17) Uani 1 1 d . . . . .
H32A H 0.733168 0.339307 0.148796 0.072 Uiso 1 1 calc R U . . .
H32B H 0.741216 0.287179 0.083233 0.072 Uiso 1 1 calc R U . . .
H32C H 0.806430 0.300669 0.236959 0.072 Uiso 1 1 calc R U . . .
C33 C 0.6747(4) 0.3126(2) 0.3694(5) 0.0367(14) Uani 1 1 d . . . . .
H33A H 0.661701 0.346893 0.347286 0.055 Uiso 1 1 calc R U . . .
H33B H 0.736673 0.309198 0.436421 0.055 Uiso 1 1 calc R U . . .
H33C H 0.628279 0.299436 0.411016 0.055 Uiso 1 1 calc R U . . .
C34 C 0.9508(6) 0.7523(3) -0.0462(9) 0.075(3) Uani 1 1 d . . . . .
H34A H 0.900526 0.763075 -0.129456 0.090 Uiso 1 1 calc R U . . .
H34B H 0.961414 0.778231 0.025563 0.090 Uiso 1 1 calc R U . . .
N1 N 0.1875(3) 0.54798(16) -0.0126(4) 0.0291(11) Uani 1 1 d . . . . .
N2 N 0.1732(4) 0.57470(16) 0.2422(4) 0.0337(11) Uani 1 1 d . . . . .
N3 N 0.2127(3) 0.47344(15) 0.2786(4) 0.0290(10) Uani 1 1 d . . . . .
N4 N 0.3683(3) 0.52451(15) 0.4233(4) 0.0301(11) Uani 1 1 d . . . . .
N5 N 0.3190(3) 0.46698(15) 0.1053(4) 0.0268(10) Uani 1 1 d . . . . .
N6 N 0.3790(3) 0.45434(15) 0.0376(4) 0.0263(10) Uani 1 1 d . . . . .
N7 N 0.3568(3) 0.40863(15) -0.0065(4) 0.0259(10) Uani 1 1 d . . . . .
O1 O 0.5865(3) 0.37542(13) 0.1131(4) 0.0388(10) Uani 1 1 d . . . . .
H1A H 0.555839 0.399522 0.073505 0.058 Uiso 1 1 calc R U . . .
F1 F 0.0576(2) 0.43734(12) -0.4170(3) 0.0384(8) Uani 1 1 d . . . . .
F2 F 0.1315(2) 0.37701(12) -0.4964(3) 0.0447(9) Uani 1 1 d . . . . .
F3 F 0.0215(2) 0.35917(12) -0.3899(3) 0.0450(9) Uani 1 1 d . . . . .
F4 F 0.1740(3) 0.34380(12) -0.2787(3) 0.0470(9) Uani 1 1 d . . . . .
F5 F 0.0993(2) 0.40341(12) -0.2006(3) 0.0415(9) Uani 1 1 d . . . . .
F6 F 0.2081(2) 0.42174(12) -0.3070(3) 0.0431(9) Uani 1 1 d . . . . .
P1 P 0.11534(11) 0.39016(6) -0.34782(15) 0.0332(4) Uani 1 1 d . . . . .
Cl1 Cl 0.38301(11) 0.59789(5) 0.17225(14) 0.0347(4) Uani 1 1 d . . . . .
Cl2 Cl 0.91602(16) 0.69938(8) 0.0216(3) 0.0830(7) Uani 1 1 d . . . . .
Cl3 Cl 1.05236(17) 0.74325(8) -0.0944(3) 0.0928(8) Uani 1 1 d . . . . .
Fe1 Fe 0.28928(6) 0.53362(3) 0.19875(7) 0.0244(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C28B C26 1.61(3) . ?
C29B C26 1.59(3) . ?
C27B C26 1.36(2) . ?
C1 N1 1.356(7) . ?
C1 C2 1.380(8) . ?
C2 C3 1.344(9) . ?
C3 C4 1.375(8) . ?
C4 C5 1.380(8) . ?
C5 N1 1.339(7) . ?
C5 C6 1.492(7) . ?
C6 N2 1.478(7) . ?
C7 N2 1.478(7) . ?
C8 N2 1.491(7) . ?
C8 C9 1.508(8) . ?
C9 N3 1.470(7) . ?
C10 N3 1.475(7) . ?
C10 C11 1.508(8) . ?
C11 N4 1.324(6) . ?
C11 C12 1.387(7) . ?
C12 C13 1.378(8) . ?
C13 C14 1.379(8) . ?
C14 C15 1.376(7) . ?
C15 N4 1.332(7) . ?
C16 N3 1.473(6) . ?
C16 C17 1.494(7) . ?
C17 N5 1.362(7) . ?
C17 C18 1.374(7) . ?
C18 N7 1.347(7) . ?
C19 N7 1.471(6) . ?
C19 C20 1.509(7) . ?
C20 C21 1.377(8) . ?
C20 C25 1.385(7) . ?
C21 O1 1.373(6) . ?
C21 C22 1.420(7) . ?
C22 C23 1.383(8) . ?
C22 C30 1.545(8) . ?
C23 C24 1.388(8) . ?
C24 C25 1.388(7) . ?
C24 C26 1.538(8) . ?
C26 C28A 1.467(10) . ?
C26 C29A 1.540(11) . ?
C26 C27A 1.553(12) . ?
C30 C33 1.523(7) . ?
C30 C31 1.528(8) . ?
C30 C32 1.541(8) . ?
C34 Cl3 1.750(8) . ?
C34 Cl2 1.754(8) . ?
N1 Fe1 2.245(4) . ?
N2 Fe1 2.230(5) . ?
N3 Fe1 2.294(4) . ?
N4 Fe1 2.215(4) . ?
N5 N6 1.322(6) . ?
N5 Fe1 2.167(4) . ?
N6 N7 1.347(6) . ?
F1 P1 1.606(3) . ?
F2 P1 1.606(3) . ?
F3 P1 1.601(4) . ?
F4 P1 1.594(4) . ?
F5 P1 1.593(3) . ?
F6 P1 1.596(4) . ?
Cl1 Fe1 2.3313(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.6(6) . . ?
C3 C2 C1 118.7(6) . . ?
C2 C3 C4 119.9(6) . . ?
C3 C4 C5 119.4(6) . . ?
N1 C5 C4 121.6(5) . . ?
N1 C5 C6 116.5(5) . . ?
C4 C5 C6 121.7(5) . . ?
N2 C6 C5 112.1(4) . . ?
N2 C8 C9 110.6(5) . . ?
N3 C9 C8 110.7(4) . . ?
N3 C10 C11 111.3(4) . . ?
N4 C11 C12 123.2(5) . . ?
N4 C11 C10 115.7(4) . . ?
C12 C11 C10 121.1(5) . . ?
C13 C12 C11 118.6(5) . . ?
C12 C13 C14 118.9(5) . . ?
C15 C14 C13 118.0(5) . . ?
N4 C15 C14 124.1(5) . . ?
N3 C16 C17 107.8(4) . . ?
N5 C17 C18 108.0(5) . . ?
N5 C17 C16 118.5(4) . . ?
C18 C17 C16 133.5(5) . . ?
N7 C18 C17 104.3(5) . . ?
N7 C19 C20 112.1(4) . . ?
C21 C20 C25 121.3(5) . . ?
C21 C20 C19 120.7(5) . . ?
C25 C20 C19 118.0(5) . . ?
O1 C21 C20 120.9(5) . . ?
O1 C21 C22 118.8(5) . . ?
C20 C21 C22 120.2(5) . . ?
C23 C22 C21 116.3(5) . . ?
C23 C22 C30 121.8(5) . . ?
C21 C22 C30 121.9(5) . . ?
C22 C23 C24 124.5(5) . . ?
C25 C24 C23 117.3(5) . . ?
C25 C24 C26 121.2(5) . . ?
C23 C24 C26 121.4(5) . . ?
C20 C25 C24 120.4(5) . . ?
C27B C26 C24 109.3(11) . . ?
C28A C26 C24 111.4(6) . . ?
C28A C26 C29A 109.0(7) . . ?
C24 C26 C29A 113.1(5) . . ?
C28A C26 C27A 110.4(7) . . ?
C24 C26 C27A 107.9(6) . . ?
C29A C26 C27A 104.9(7) . . ?
C27B C26 C29B 119.5(19) . . ?
C24 C26 C29B 105.0(9) . . ?
C27B C26 C28B 110.4(17) . . ?
C24 C26 C28B 106.9(11) . . ?
C29B C26 C28B 105.0(17) . . ?
C33 C30 C31 107.8(4) . . ?
C33 C30 C32 109.9(5) . . ?
C31 C30 C32 107.1(5) . . ?
C33 C30 C22 110.3(5) . . ?
C31 C30 C22 111.2(5) . . ?
C32 C30 C22 110.5(4) . . ?
Cl3 C34 Cl2 111.6(4) . . ?
C5 N1 C1 117.7(5) . . ?
C5 N1 Fe1 113.2(3) . . ?
C1 N1 Fe1 128.1(4) . . ?
C7 N2 C6 108.6(4) . . ?
C7 N2 C8 111.5(4) . . ?
C6 N2 C8 109.6(5) . . ?
C7 N2 Fe1 114.8(4) . . ?
C6 N2 Fe1 105.7(3) . . ?
C8 N2 Fe1 106.5(3) . . ?
C9 N3 C16 113.4(4) . . ?
C9 N3 C10 110.0(4) . . ?
C16 N3 C10 109.9(4) . . ?
C9 N3 Fe1 109.1(3) . . ?
C16 N3 Fe1 107.3(3) . . ?
C10 N3 Fe1 106.8(3) . . ?
C11 N4 C15 117.1(4) . . ?
C11 N4 Fe1 116.7(4) . . ?
C15 N4 Fe1 125.1(3) . . ?
N6 N5 C17 109.7(4) . . ?
N6 N5 Fe1 134.5(3) . . ?
C17 N5 Fe1 115.4(3) . . ?
N5 N6 N7 105.8(4) . . ?
C18 N7 N6 112.1(4) . . ?
C18 N7 C19 127.6(4) . . ?
N6 N7 C19 120.2(4) . . ?
F5 P1 F4 90.16(18) . . ?
F5 P1 F6 89.81(18) . . ?
F4 P1 F6 89.8(2) . . ?
F5 P1 F3 90.24(19) . . ?
F4 P1 F3 91.1(2) . . ?
F6 P1 F3 179.2(2) . . ?
F5 P1 F2 179.8(2) . . ?
F4 P1 F2 90.02(19) . . ?
F6 P1 F2 90.07(18) . . ?
F3 P1 F2 89.87(19) . . ?
F5 P1 F1 89.91(17) . . ?
F4 P1 F1 179.1(2) . . ?
F6 P1 F1 89.38(19) . . ?
F3 P1 F1 89.78(19) . . ?
F2 P1 F1 89.91(18) . . ?
N5 Fe1 N4 102.55(16) . . ?
N5 Fe1 N2 141.94(18) . . ?
N4 Fe1 N2 94.80(17) . . ?
N5 Fe1 N1 85.40(16) . . ?
N4 Fe1 N1 169.03(17) . . ?
N2 Fe1 N1 74.40(16) . . ?
N5 Fe1 N3 73.72(15) . . ?
N4 Fe1 N3 75.26(16) . . ?
N2 Fe1 N3 78.48(16) . . ?
N1 Fe1 N3 100.18(16) . . ?
N5 Fe1 Cl1 113.04(12) . . ?
N4 Fe1 Cl1 92.04(12) . . ?
N2 Fe1 Cl1 99.72(13) . . ?
N1 Fe1 Cl1 91.74(12) . . ?
N3 Fe1 Cl1 166.88(11) . . ?

_refine_diff_density_max         0.912
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.114

