# 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 
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#######################################################################

data_JoMu168_UwSc_a
_database_code_depnum_ccdc_archive 'CCDC 2076364'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_JoMu168_UwSc_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
RESPONSE: Reflections affected by beamstop
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        2-Fc
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H42 B2 Fe N4, 1.5(C7 H8)'
_chemical_formula_sum            'C40.50 H54 B2 Fe N4'
_chemical_formula_weight         674.34

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'
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                   11.1288(18)
_cell_length_b                   24.205(4)
_cell_length_c                   13.651(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.012(12)
_cell_angle_gamma                90
_cell_volume                     3663.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.73


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             1444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.446
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6506
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            81456
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.253
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_full        26.000
_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             7773
_reflns_number_gt                6372
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
All Hydrogen atoms except H1 were assigned to idealised positions. The coordinate of H1 was refined freely. 
The asymmetric unit contains 1.5 toluene molecules. 
The half one is positioned on an inversion center and was modelled as twofold in a 67:33 ratio, 
with ADPs restrained using SIMU 0.01. 
Five reflexions affected by the beamstop were omitted.


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+2.5066P] 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         7773
_refine_ls_number_parameters     527
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.98109(2) 0.10539(2) 0.53851(2) 0.00955(6) Uani 1 1 d . . . . .
C1 C 0.80422(14) 0.17609(6) 0.71693(11) 0.0128(3) Uani 1 1 d . . . . .
N1 N 0.58595(11) 0.21824(5) 0.47667(9) 0.0120(3) Uani 1 1 d . . . . .
B1 B 0.88662(15) 0.20648(7) 0.64389(12) 0.0094(3) Uani 1 1 d . . . . .
N2 N 0.69076(12) 0.28682(5) 0.43115(9) 0.0121(3) Uani 1 1 d . . . . .
C2 C 0.74457(16) 0.15016(7) 0.76997(13) 0.0198(4) Uani 1 1 d . . . . .
H2 H 0.697396 0.129653 0.811921 0.024 Uiso 1 1 calc R U . . .
B2 B 0.82494(15) 0.20581(7) 0.51475(12) 0.0093(3) Uani 1 1 d . . . . .
H1 H 0.8963(16) 0.2293(7) 0.4756(13) 0.015(4) Uiso 1 1 d . . . . .
N3 N 0.80308(11) 0.30498(5) 0.69203(9) 0.0109(3) Uani 1 1 d . . . . .
N4 N 0.99167(11) 0.30774(5) 0.66775(9) 0.0112(3) Uani 1 1 d . . . . .
C20 C 0.70113(13) 0.23722(6) 0.47886(10) 0.0097(3) Uani 1 1 d . . . . .
C21 C 0.50706(15) 0.25386(7) 0.42458(12) 0.0176(3) Uani 1 1 d . . . . .
H21 H 0.422460 0.249003 0.411586 0.021 Uiso 1 1 calc R U . . .
C22 C 0.57215(15) 0.29652(7) 0.39584(12) 0.0179(4) Uani 1 1 d . . . . .
H22 H 0.542616 0.327504 0.358389 0.021 Uiso 1 1 calc R U . . .
C23 C 0.54976(14) 0.16744(7) 0.52598(12) 0.0141(3) Uani 1 1 d . . . . .
H23 H 0.621895 0.152966 0.566850 0.017 Uiso 1 1 calc R U . . .
C24 C 0.45240(15) 0.18031(7) 0.59442(13) 0.0214(4) Uani 1 1 d . . . . .
H24A H 0.432685 0.146705 0.629708 0.032 Uiso 1 1 calc R U . . .
H24B H 0.380017 0.193845 0.555762 0.032 Uiso 1 1 calc R U . . .
H24C H 0.481865 0.208676 0.641823 0.032 Uiso 1 1 calc R U . . .
C25 C 0.50904(16) 0.12349(7) 0.45090(13) 0.0214(4) Uani 1 1 d . . . . .
H25A H 0.489598 0.089446 0.485024 0.032 Uiso 1 1 calc R U . . .
H25B H 0.573917 0.116167 0.408510 0.032 Uiso 1 1 calc R U . . .
H25C H 0.437337 0.136488 0.410700 0.032 Uiso 1 1 calc R U . . .
C26 C 0.79197(15) 0.32516(6) 0.41892(12) 0.0149(3) Uani 1 1 d . . . . .
H26 H 0.858365 0.316443 0.470763 0.018 Uiso 1 1 calc R U . . .
C27 C 0.84001(16) 0.31702(7) 0.31933(13) 0.0222(4) Uani 1 1 d . . . . .
H27A H 0.908956 0.341622 0.313519 0.033 Uiso 1 1 calc R U . . .
H27B H 0.776430 0.325598 0.267302 0.033 Uiso 1 1 calc R U . . .
H27C H 0.865685 0.278560 0.312812 0.033 Uiso 1 1 calc R U . . .
C28 C 0.75242(17) 0.38478(7) 0.43360(14) 0.0237(4) Uani 1 1 d . . . . .
H28A H 0.823221 0.409011 0.437593 0.036 Uiso 1 1 calc R U . . .
H28B H 0.712542 0.387548 0.494640 0.036 Uiso 1 1 calc R U . . .
H28C H 0.696102 0.396038 0.377976 0.036 Uiso 1 1 calc R U . . .
C30 C 0.89791(13) 0.27170(6) 0.67263(10) 0.0095(3) Uani 1 1 d . . . . .
C31 C 0.83860(15) 0.35972(6) 0.69839(12) 0.0158(3) Uani 1 1 d . . . . .
H31 H 0.789067 0.390328 0.711561 0.019 Uiso 1 1 calc R U . . .
C32 C 0.95498(15) 0.36164(6) 0.68266(12) 0.0154(3) Uani 1 1 d . . . . .
H32 H 1.003663 0.393848 0.681810 0.018 Uiso 1 1 calc R U . . .
C33 C 0.67955(13) 0.28748(7) 0.71073(11) 0.0124(3) Uani 1 1 d . . . . .
H33 H 0.665492 0.249699 0.682380 0.015 Uiso 1 1 calc R U . . .
C34 C 0.66808(15) 0.28420(7) 0.82074(12) 0.0179(3) Uani 1 1 d . . . . .
H34A H 0.586490 0.272082 0.832282 0.027 Uiso 1 1 calc R U . . .
H34B H 0.683350 0.320701 0.850313 0.027 Uiso 1 1 calc R U . . .
H34C H 0.727022 0.257705 0.850540 0.027 Uiso 1 1 calc R U . . .
C35 C 0.58516(14) 0.32617(7) 0.66084(12) 0.0170(3) Uani 1 1 d . . . . .
H35A H 0.504465 0.311129 0.667236 0.025 Uiso 1 1 calc R U . . .
H35B H 0.598183 0.329672 0.591028 0.025 Uiso 1 1 calc R U . . .
H35C H 0.592103 0.362602 0.692132 0.025 Uiso 1 1 calc R U . . .
C36 C 1.11685(13) 0.29451(6) 0.64827(11) 0.0128(3) Uani 1 1 d . . . . .
H36 H 1.127144 0.253502 0.652063 0.015 Uiso 1 1 calc R U . . .
C37 C 1.13937(16) 0.31298(7) 0.54466(12) 0.0207(4) Uani 1 1 d . . . . .
H37A H 1.220516 0.301661 0.530240 0.031 Uiso 1 1 calc R U . . .
H37B H 1.132516 0.353281 0.540045 0.031 Uiso 1 1 calc R U . . .
H37C H 1.079554 0.295877 0.497111 0.031 Uiso 1 1 calc R U . . .
C38 C 1.20555(14) 0.32061(7) 0.72593(12) 0.0176(3) Uani 1 1 d . . . . .
H38A H 1.287674 0.308818 0.715386 0.026 Uiso 1 1 calc R U . . .
H38B H 1.186049 0.308881 0.791406 0.026 Uiso 1 1 calc R U . . .
H38C H 1.200072 0.360938 0.721035 0.026 Uiso 1 1 calc R U . . .
C40 C 1.00812(13) 0.16764(6) 0.63869(11) 0.0103(3) Uani 1 1 d . . . . .
C41 C 1.09771(13) 0.16779(6) 0.56809(11) 0.0119(3) Uani 1 1 d . . . . .
H41A H 1.111596 0.197557 0.525156 0.014 Uiso 1 1 calc R U . . .
C42 C 1.16256(14) 0.11654(7) 0.57222(12) 0.0156(3) Uani 1 1 d . . . . .
H42A H 1.225715 0.106618 0.533100 0.019 Uiso 1 1 calc R U . . .
C43 C 1.11522(14) 0.08335(7) 0.64538(12) 0.0162(3) Uani 1 1 d . . . . .
H43A H 1.140546 0.047064 0.663936 0.019 Uiso 1 1 calc R U . . .
C44 C 1.02248(14) 0.11448(6) 0.68606(11) 0.0128(3) Uani 1 1 d . . . . .
H44A H 0.976631 0.101919 0.737209 0.015 Uiso 1 1 calc R U . . .
C45 C 0.82996(13) 0.14179(6) 0.47681(11) 0.0105(3) Uani 1 1 d . . . . .
C46 C 0.90609(14) 0.12501(7) 0.40170(11) 0.0123(3) Uani 1 1 d . . . . .
H46A H 0.937771 0.149239 0.355627 0.015 Uiso 1 1 calc R U . . .
C47 C 0.92689(14) 0.06701(7) 0.40650(11) 0.0140(3) Uani 1 1 d . . . . .
H47A H 0.975583 0.046339 0.365971 0.017 Uiso 1 1 calc R U . . .
C48 C 0.86145(14) 0.04566(6) 0.48310(11) 0.0139(3) Uani 1 1 d . . . . .
H48A H 0.858058 0.008091 0.502787 0.017 Uiso 1 1 calc R U . . .
C49 C 0.80170(13) 0.09108(6) 0.52506(11) 0.0116(3) Uani 1 1 d . . . . .
H49A H 0.750769 0.088228 0.577169 0.014 Uiso 1 1 calc R U . . .
C1_1 C 0.15475(18) 0.49976(7) 0.23911(14) 0.0263(4) Uani 1 1 d . . . . .
C2_1 C 0.1207(2) 0.49361(8) 0.33362(15) 0.0331(5) Uani 1 1 d . . . . .
H2_1 H 0.180179 0.495835 0.387832 0.040 Uiso 1 1 calc R U . . .
C3_1 C 0.0018(2) 0.48428(9) 0.35044(16) 0.0418(6) Uani 1 1 d . . . . .
H3_1 H -0.019743 0.479955 0.415820 0.050 Uiso 1 1 calc R U . . .
C4_1 C -0.0861(2) 0.48123(10) 0.27226(17) 0.0433(6) Uani 1 1 d . . . . .
H4_1 H -0.167954 0.475076 0.283804 0.052 Uiso 1 1 calc R U . . .
C5_1 C -0.0538(2) 0.48719(9) 0.17758(16) 0.0382(5) Uani 1 1 d . . . . .
H5_1 H -0.113547 0.485262 0.123518 0.046 Uiso 1 1 calc R U . . .
C6_1 C 0.06542(18) 0.49596(8) 0.16158(15) 0.0291(4) Uani 1 1 d . . . . .
H6_1 H 0.086983 0.499489 0.096052 0.035 Uiso 1 1 calc R U . . .
C7_1 C 0.28389(18) 0.51031(9) 0.21969(17) 0.0363(5) Uani 1 1 d . . . . .
H7A_1 H 0.286351 0.536854 0.165704 0.054 Uiso 1 1 calc R U . . .
H7B_1 H 0.321459 0.475565 0.201674 0.054 Uiso 1 1 calc R U . . .
H7C_1 H 0.327918 0.525364 0.279067 0.054 Uiso 1 1 calc R U . . .
C1_21 C 0.4453(8) 0.4772(3) 0.5270(7) 0.0304(17) Uani 0.337(9) 1 d G U P A -1
C2_21 C 0.4748(10) 0.4687(3) 0.4313(7) 0.033(2) Uani 0.337(9) 1 d G U P A -1
H2_21 H 0.442320 0.437895 0.394728 0.039 Uiso 0.337(9) 1 calc R U P A -1
C3_21 C 0.5519(11) 0.5051(5) 0.3891(6) 0.038(2) Uani 0.337(9) 1 d G U P A -1
H3_21 H 0.572130 0.499218 0.323685 0.045 Uiso 0.337(9) 1 calc R U P A -1
C4_21 C 0.5995(8) 0.5501(4) 0.4425(8) 0.038(2) Uani 0.337(9) 1 d G U P A -1
H4_21 H 0.652197 0.574979 0.413707 0.045 Uiso 0.337(9) 1 calc R U P A -1
C5_21 C 0.5699(7) 0.5587(3) 0.5382(8) 0.0337(19) Uani 0.337(9) 1 d G U P A -1
H5_21 H 0.602448 0.589419 0.574771 0.040 Uiso 0.337(9) 1 calc R U P A -1
C6_21 C 0.4928(8) 0.5222(4) 0.5804(5) 0.031(2) Uani 0.337(9) 1 d G U P A -1
H6_21 H 0.472637 0.528096 0.645816 0.037 Uiso 0.337(9) 1 calc R U P A -1
C7_21 C 0.3596(13) 0.4393(6) 0.5741(12) 0.046(3) Uani 0.337(9) 1 d . U P A -1
H7A_21 H 0.383562 0.436519 0.644711 0.068 Uiso 0.337(9) 1 calc R U P A -1
H7B_21 H 0.361952 0.402556 0.544132 0.068 Uiso 0.337(9) 1 calc R U P A -1
H7C_21 H 0.277499 0.454145 0.564033 0.068 Uiso 0.337(9) 1 calc R U P A -1
C1_22 C 0.384(4) 0.4483(15) 0.597(3) 0.031(3) Uani 0.163(9) 1 d . U P A -2
H1_22 H 0.336566 0.427911 0.638698 0.037 Uiso 0.163(9) 1 calc R U P A -2
C2_22 C 0.4062(16) 0.4315(7) 0.5050(18) 0.031(3) Uani 0.163(9) 1 d . U P A -2
H2_22 H 0.366495 0.399058 0.480072 0.037 Uiso 0.163(9) 1 calc R U P A -2
C3_22 C 0.486(3) 0.4592(12) 0.442(3) 0.033(3) Uani 0.163(9) 1 d . U P A -2
H3_22 H 0.503579 0.442792 0.382092 0.040 Uiso 0.163(9) 1 calc R U P A -2
C4_22 C 0.534(2) 0.5080(10) 0.4695(18) 0.035(2) Uani 0.163(9) 1 d . U P A -2
C5_22 C 0.517(4) 0.5267(12) 0.558(3) 0.034(3) Uani 0.163(9) 1 d . U P A -2
H5_22 H 0.559247 0.559213 0.579489 0.040 Uiso 0.163(9) 1 calc R U P A -2
C6_22 C 0.440(3) 0.5011(11) 0.6227(17) 0.034(3) Uani 0.163(9) 1 d . U P A -2
H6_22 H 0.425823 0.518494 0.682959 0.040 Uiso 0.163(9) 1 calc R U P A -2
C7_22 C 0.609(3) 0.5373(11) 0.407(3) 0.038(5) Uani 0.163(9) 1 d . U P A -2
H7A_22 H 0.629613 0.573526 0.435218 0.057 Uiso 0.163(9) 1 calc R U P A -2
H7B_22 H 0.565079 0.542149 0.341732 0.057 Uiso 0.163(9) 1 calc R U P A -2
H7C_22 H 0.682715 0.516121 0.399974 0.057 Uiso 0.163(9) 1 calc R U P A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C41 2.0092(15) . ?
Fe1 C45 2.0167(15) . ?
Fe1 C49 2.0188(15) . ?
Fe1 C46 2.0342(16) . ?
Fe1 C44 2.0385(16) . ?
Fe1 C40 2.0393(15) . ?
Fe1 C42 2.0495(16) . ?
Fe1 C48 2.0638(15) . ?
Fe1 C43 2.0641(16) . ?
Fe1 C47 2.0699(15) . ?
C1 C2 1.201(2) . ?
C1 B1 1.592(2) . ?
N1 C20 1.3595(19) . ?
N1 C21 1.382(2) . ?
N1 C23 1.475(2) . ?
B1 C30 1.629(2) . ?
B1 C40 1.654(2) . ?
B1 B2 1.835(2) . ?
N2 C20 1.3658(19) . ?
N2 C22 1.385(2) . ?
N2 C26 1.480(2) . ?
C2 H2 0.9500 . ?
B2 C20 1.612(2) . ?
B2 C45 1.636(2) . ?
B2 H1 1.147(17) . ?
N3 C30 1.3717(19) . ?
N3 C31 1.383(2) . ?
N3 C33 1.4818(19) . ?
N4 C30 1.3662(19) . ?
N4 C32 1.387(2) . ?
N4 C36 1.4761(19) . ?
C21 C22 1.340(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C25 1.519(2) . ?
C23 C24 1.523(2) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.517(2) . ?
C26 C28 1.527(2) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C32 1.332(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.520(2) . ?
C33 C35 1.523(2) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.521(2) . ?
C36 C37 1.525(2) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 C44 1.443(2) . ?
C40 C41 1.446(2) . ?
C41 C42 1.434(2) . ?
C41 H41A 0.9500 . ?
C42 C43 1.418(2) . ?
C42 H42A 0.9500 . ?
C43 C44 1.429(2) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C49 1.441(2) . ?
C45 C46 1.444(2) . ?
C46 C47 1.423(2) . ?
C46 H46A 0.9500 . ?
C47 C48 1.423(2) . ?
C47 H47A 0.9500 . ?
C48 C49 1.430(2) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C1_1 C2_1 1.384(3) . ?
C1_1 C6_1 1.390(3) . ?
C1_1 C7_1 1.506(3) . ?
C2_1 C3_1 1.381(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.385(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.379(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.380(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C1_21 C2_21 1.3900 . ?
C1_21 C6_21 1.3900 . ?
C1_21 C7_21 1.508(16) . ?
C2_21 C3_21 1.3900 . ?
C2_21 H2_21 0.9500 . ?
C3_21 C4_21 1.3900 . ?
C3_21 H3_21 0.9500 . ?
C4_21 C5_21 1.3900 . ?
C4_21 H4_21 0.9500 . ?
C5_21 C6_21 1.3900 . ?
C5_21 H5_21 0.9500 . ?
C6_21 H6_21 0.9500 . ?
C7_21 H7A_21 0.9800 . ?
C7_21 H7B_21 0.9800 . ?
C7_21 H7C_21 0.9800 . ?
C1_22 C2_22 1.36(4) . ?
C1_22 C6_22 1.45(4) . ?
C1_22 H1_22 0.9500 . ?
C2_22 C3_22 1.45(4) . ?
C2_22 H2_22 0.9500 . ?
C3_22 C4_22 1.34(3) . ?
C3_22 H3_22 0.9500 . ?
C4_22 C5_22 1.31(4) . ?
C4_22 C7_22 1.43(4) . ?
C5_22 C6_22 1.43(4) . ?
C5_22 H5_22 0.9500 . ?
C6_22 H6_22 0.9500 . ?
C7_22 H7A_22 0.9800 . ?
C7_22 H7B_22 0.9800 . ?
C7_22 H7C_22 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C41 Fe1 C45 104.83(6) . . ?
C41 Fe1 C49 139.78(6) . . ?
C45 Fe1 C49 41.83(6) . . ?
C41 Fe1 C46 102.42(6) . . ?
C45 Fe1 C46 41.77(6) . . ?
C49 Fe1 C46 68.49(6) . . ?
C41 Fe1 C44 68.53(6) . . ?
C45 Fe1 C44 118.27(6) . . ?
C49 Fe1 C44 104.16(6) . . ?
C46 Fe1 C44 157.10(6) . . ?
C41 Fe1 C40 41.84(6) . . ?
C45 Fe1 C40 91.49(6) . . ?
C49 Fe1 C40 105.93(6) . . ?
C46 Fe1 C40 117.89(6) . . ?
C44 Fe1 C40 41.44(6) . . ?
C41 Fe1 C42 41.36(6) . . ?
C45 Fe1 C42 143.68(6) . . ?
C49 Fe1 C42 171.99(7) . . ?
C46 Fe1 C42 119.52(7) . . ?
C44 Fe1 C42 68.33(7) . . ?
C40 Fe1 C42 70.58(6) . . ?
C41 Fe1 C48 170.06(6) . . ?
C45 Fe1 C48 70.44(6) . . ?
C49 Fe1 C48 41.00(6) . . ?
C46 Fe1 C48 68.11(6) . . ?
C44 Fe1 C48 121.37(6) . . ?
C40 Fe1 C48 144.69(6) . . ?
C42 Fe1 C48 140.00(6) . . ?
C41 Fe1 C43 68.76(6) . . ?
C45 Fe1 C43 158.96(6) . . ?
C49 Fe1 C43 131.94(7) . . ?
C46 Fe1 C43 157.32(7) . . ?
C44 Fe1 C43 40.76(6) . . ?
C40 Fe1 C43 70.23(6) . . ?
C42 Fe1 C43 40.34(7) . . ?
C48 Fe1 C43 118.79(6) . . ?
C41 Fe1 C47 130.27(7) . . ?
C45 Fe1 C47 70.34(6) . . ?
C49 Fe1 C47 68.48(6) . . ?
C46 Fe1 C47 40.58(6) . . ?
C44 Fe1 C47 158.78(6) . . ?
C40 Fe1 C47 158.45(6) . . ?
C42 Fe1 C47 117.45(6) . . ?
C48 Fe1 C47 40.26(6) . . ?
C43 Fe1 C47 129.57(6) . . ?
C2 C1 B1 176.01(16) . . ?
C20 N1 C21 110.84(13) . . ?
C20 N1 C23 124.49(13) . . ?
C21 N1 C23 124.64(13) . . ?
C1 B1 C30 109.47(13) . . ?
C1 B1 C40 106.38(12) . . ?
C30 B1 C40 121.01(13) . . ?
C1 B1 B2 114.20(12) . . ?
C30 B1 B2 104.75(11) . . ?
C40 B1 B2 101.09(11) . . ?
C20 N2 C22 110.68(13) . . ?
C20 N2 C26 124.86(13) . . ?
C22 N2 C26 124.46(13) . . ?
C1 C2 H2 180.0 . . ?
C20 B2 C45 113.73(12) . . ?
C20 B2 B1 121.72(12) . . ?
C45 B2 B1 106.99(11) . . ?
C20 B2 H1 103.4(9) . . ?
C45 B2 H1 106.2(9) . . ?
B1 B2 H1 103.1(9) . . ?
C30 N3 C31 110.74(13) . . ?
C30 N3 C33 127.33(13) . . ?
C31 N3 C33 121.82(13) . . ?
C30 N4 C32 110.94(13) . . ?
C30 N4 C36 127.38(13) . . ?
C32 N4 C36 121.67(13) . . ?
N1 C20 N2 104.26(13) . . ?
N1 C20 B2 128.79(13) . . ?
N2 C20 B2 126.43(13) . . ?
C22 C21 N1 107.22(14) . . ?
C22 C21 H21 126.4 . . ?
N1 C21 H21 126.4 . . ?
C21 C22 N2 106.90(14) . . ?
C21 C22 H22 126.5 . . ?
N2 C22 H22 126.5 . . ?
N1 C23 C25 110.68(13) . . ?
N1 C23 C24 110.28(13) . . ?
C25 C23 C24 111.77(14) . . ?
N1 C23 H23 108.0 . . ?
C25 C23 H23 108.0 . . ?
C24 C23 H23 108.0 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 C27 110.54(13) . . ?
N2 C26 C28 110.30(13) . . ?
C27 C26 C28 111.64(14) . . ?
N2 C26 H26 108.1 . . ?
C27 C26 H26 108.1 . . ?
C28 C26 H26 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C30 N3 103.78(12) . . ?
N4 C30 B1 130.56(13) . . ?
N3 C30 B1 124.83(13) . . ?
C32 C31 N3 107.46(14) . . ?
C32 C31 H31 126.3 . . ?
N3 C31 H31 126.3 . . ?
C31 C32 N4 107.07(14) . . ?
C31 C32 H32 126.5 . . ?
N4 C32 H32 126.5 . . ?
N3 C33 C34 110.14(13) . . ?
N3 C33 C35 111.17(13) . . ?
C34 C33 C35 111.09(13) . . ?
N3 C33 H33 108.1 . . ?
C34 C33 H33 108.1 . . ?
C35 C33 H33 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 C38 110.46(13) . . ?
N4 C36 C37 109.73(13) . . ?
C38 C36 C37 112.05(13) . . ?
N4 C36 H36 108.2 . . ?
C38 C36 H36 108.2 . . ?
C37 C36 H36 108.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C40 C41 104.19(13) . . ?
C44 C40 B1 123.15(13) . . ?
C41 C40 B1 129.89(13) . . ?
C44 C40 Fe1 69.25(8) . . ?
C41 C40 Fe1 67.96(8) . . ?
B1 C40 Fe1 112.06(9) . . ?
C42 C41 C40 110.22(14) . . ?
C42 C41 Fe1 70.83(9) . . ?
C40 C41 Fe1 70.20(8) . . ?
C42 C41 H41A 124.9 . . ?
C40 C41 H41A 124.9 . . ?
Fe1 C41 H41A 125.7 . . ?
C43 C42 C41 107.52(14) . . ?
C43 C42 Fe1 70.38(9) . . ?
C41 C42 Fe1 67.81(8) . . ?
C43 C42 H42A 126.2 . . ?
C41 C42 H42A 126.2 . . ?
Fe1 C42 H42A 127.1 . . ?
C42 C43 C44 107.47(14) . . ?
C42 C43 Fe1 69.28(9) . . ?
C44 C43 Fe1 68.66(9) . . ?
C42 C43 H43A 126.3 . . ?
C44 C43 H43A 126.3 . . ?
Fe1 C43 H43A 127.4 . . ?
C43 C44 C40 110.59(14) . . ?
C43 C44 Fe1 70.58(9) . . ?
C40 C44 Fe1 69.31(8) . . ?
C43 C44 H44A 124.7 . . ?
C40 C44 H44A 124.7 . . ?
Fe1 C44 H44A 127.0 . . ?
C49 C45 C46 104.47(13) . . ?
C49 C45 B2 130.34(13) . . ?
C46 C45 B2 121.97(13) . . ?
C49 C45 Fe1 69.16(8) . . ?
C46 C45 Fe1 69.76(9) . . ?
B2 C45 Fe1 109.38(10) . . ?
C47 C46 C45 110.36(14) . . ?
C47 C46 Fe1 71.06(9) . . ?
C45 C46 Fe1 68.46(8) . . ?
C47 C46 H46A 124.8 . . ?
C45 C46 H46A 124.8 . . ?
Fe1 C46 H46A 127.3 . . ?
C48 C47 C46 107.48(14) . . ?
C48 C47 Fe1 69.64(9) . . ?
C46 C47 Fe1 68.37(9) . . ?
C48 C47 H47A 126.3 . . ?
C46 C47 H47A 126.3 . . ?
Fe1 C47 H47A 127.3 . . ?
C47 C48 C49 107.51(14) . . ?
C47 C48 Fe1 70.10(9) . . ?
C49 C48 Fe1 67.81(8) . . ?
C47 C48 H48A 126.2 . . ?
C49 C48 H48A 126.2 . . ?
Fe1 C48 H48A 127.4 . . ?
C48 C49 C45 110.13(14) . . ?
C48 C49 Fe1 71.19(9) . . ?
C45 C49 Fe1 69.01(8) . . ?
C48 C49 H49A 124.9 . . ?
C45 C49 H49A 124.9 . . ?
Fe1 C49 H49A 126.5 . . ?
C2_1 C1_1 C6_1 117.84(19) . . ?
C2_1 C1_1 C7_1 121.69(19) . . ?
C6_1 C1_1 C7_1 120.47(19) . . ?
C3_1 C2_1 C1_1 121.10(19) . . ?
C3_1 C2_1 H2_1 119.4 . . ?
C1_1 C2_1 H2_1 119.4 . . ?
C2_1 C3_1 C4_1 120.2(2) . . ?
C2_1 C3_1 H3_1 119.9 . . ?
C4_1 C3_1 H3_1 119.9 . . ?
C5_1 C4_1 C3_1 119.5(2) . . ?
C5_1 C4_1 H4_1 120.2 . . ?
C3_1 C4_1 H4_1 120.2 . . ?
C4_1 C5_1 C6_1 119.8(2) . . ?
C4_1 C5_1 H5_1 120.1 . . ?
C6_1 C5_1 H5_1 120.1 . . ?
C5_1 C6_1 C1_1 121.55(19) . . ?
C5_1 C6_1 H6_1 119.2 . . ?
C1_1 C6_1 H6_1 119.2 . . ?
C1_1 C7_1 H7A_1 109.5 . . ?
C1_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C1_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C2_21 C1_21 C6_21 120.0 . . ?
C2_21 C1_21 C7_21 121.4(9) . . ?
C6_21 C1_21 C7_21 118.6(9) . . ?
C1_21 C2_21 C3_21 120.0 . . ?
C1_21 C2_21 H2_21 120.0 . . ?
C3_21 C2_21 H2_21 120.0 . . ?
C4_21 C3_21 C2_21 120.0 . . ?
C4_21 C3_21 H3_21 120.0 . . ?
C2_21 C3_21 H3_21 120.0 . . ?
C3_21 C4_21 C5_21 120.0 . . ?
C3_21 C4_21 H4_21 120.0 . . ?
C5_21 C4_21 H4_21 120.0 . . ?
C6_21 C5_21 C4_21 120.0 . . ?
C6_21 C5_21 H5_21 120.0 . . ?
C4_21 C5_21 H5_21 120.0 . . ?
C5_21 C6_21 C1_21 120.0 . . ?
C5_21 C6_21 H6_21 120.0 . . ?
C1_21 C6_21 H6_21 120.0 . . ?
C1_21 C7_21 H7A_21 109.5 . . ?
C1_21 C7_21 H7B_21 109.5 . . ?
H7A_21 C7_21 H7B_21 109.5 . . ?
C1_21 C7_21 H7C_21 109.5 . . ?
H7A_21 C7_21 H7C_21 109.5 . . ?
H7B_21 C7_21 H7C_21 109.5 . . ?
C2_22 C1_22 C6_22 112(3) . . ?
C2_22 C1_22 H1_22 123.9 . . ?
C6_22 C1_22 H1_22 123.9 . . ?
C1_22 C2_22 C3_22 125(2) . . ?
C1_22 C2_22 H2_22 117.4 . . ?
C3_22 C2_22 H2_22 117.4 . . ?
C4_22 C3_22 C2_22 120(3) . . ?
C4_22 C3_22 H3_22 120.1 . . ?
C2_22 C3_22 H3_22 120.1 . . ?
C5_22 C4_22 C3_22 118(3) . . ?
C5_22 C4_22 C7_22 121(3) . . ?
C3_22 C4_22 C7_22 121(3) . . ?
C4_22 C5_22 C6_22 124(3) . . ?
C4_22 C5_22 H5_22 117.9 . . ?
C6_22 C5_22 H5_22 117.9 . . ?
C5_22 C6_22 C1_22 120(3) . . ?
C5_22 C6_22 H6_22 120.1 . . ?
C1_22 C6_22 H6_22 120.1 . . ?
C4_22 C7_22 H7A_22 109.5 . . ?
C4_22 C7_22 H7B_22 109.5 . . ?
H7A_22 C7_22 H7B_22 109.5 . . ?
C4_22 C7_22 H7C_22 109.5 . . ?
H7A_22 C7_22 H7C_22 109.5 . . ?
H7B_22 C7_22 H7C_22 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 B1 B2 C20 64.75(18) . . . . ?
C30 B1 B2 C20 -55.00(17) . . . . ?
C40 B1 B2 C20 178.52(13) . . . . ?
C1 B1 B2 C45 -68.37(16) . . . . ?
C30 B1 B2 C45 171.88(12) . . . . ?
C40 B1 B2 C45 45.41(14) . . . . ?
C21 N1 C20 N2 2.96(17) . . . . ?
C23 N1 C20 N2 -175.18(13) . . . . ?
C21 N1 C20 B2 -169.08(14) . . . . ?
C23 N1 C20 B2 12.8(2) . . . . ?
C22 N2 C20 N1 -3.17(16) . . . . ?
C26 N2 C20 N1 176.65(13) . . . . ?
C22 N2 C20 B2 169.12(14) . . . . ?
C26 N2 C20 B2 -11.1(2) . . . . ?
C45 B2 C20 N1 43.1(2) . . . . ?
B1 B2 C20 N1 -87.20(19) . . . . ?
C45 B2 C20 N2 -127.29(15) . . . . ?
B1 B2 C20 N2 102.40(17) . . . . ?
C20 N1 C21 C22 -1.69(19) . . . . ?
C23 N1 C21 C22 176.45(14) . . . . ?
N1 C21 C22 N2 -0.34(18) . . . . ?
C20 N2 C22 C21 2.25(18) . . . . ?
C26 N2 C22 C21 -177.58(14) . . . . ?
C20 N1 C23 C25 -111.04(16) . . . . ?
C21 N1 C23 C25 71.07(19) . . . . ?
C20 N1 C23 C24 124.76(16) . . . . ?
C21 N1 C23 C24 -53.1(2) . . . . ?
C20 N2 C26 C27 96.79(17) . . . . ?
C22 N2 C26 C27 -83.41(18) . . . . ?
C20 N2 C26 C28 -139.26(15) . . . . ?
C22 N2 C26 C28 40.5(2) . . . . ?
C32 N4 C30 N3 -0.64(16) . . . . ?
C36 N4 C30 N3 -179.85(13) . . . . ?
C32 N4 C30 B1 169.13(15) . . . . ?
C36 N4 C30 B1 -10.1(2) . . . . ?
C31 N3 C30 N4 0.18(16) . . . . ?
C33 N3 C30 N4 -176.13(13) . . . . ?
C31 N3 C30 B1 -170.35(14) . . . . ?
C33 N3 C30 B1 13.3(2) . . . . ?
C1 B1 C30 N4 145.86(15) . . . . ?
C40 B1 C30 N4 21.7(2) . . . . ?
B2 B1 C30 N4 -91.28(17) . . . . ?
C1 B1 C30 N3 -46.28(19) . . . . ?
C40 B1 C30 N3 -170.44(13) . . . . ?
B2 B1 C30 N3 76.59(17) . . . . ?
C30 N3 C31 C32 0.35(18) . . . . ?
C33 N3 C31 C32 176.90(14) . . . . ?
N3 C31 C32 N4 -0.73(18) . . . . ?
C30 N4 C32 C31 0.88(18) . . . . ?
C36 N4 C32 C31 -179.86(14) . . . . ?
C30 N3 C33 C34 96.43(17) . . . . ?
C31 N3 C33 C34 -79.51(18) . . . . ?
C30 N3 C33 C35 -139.99(15) . . . . ?
C31 N3 C33 C35 44.07(19) . . . . ?
C30 N4 C36 C38 -129.22(15) . . . . ?
C32 N4 C36 C38 51.64(19) . . . . ?
C30 N4 C36 C37 106.76(17) . . . . ?
C32 N4 C36 C37 -72.37(18) . . . . ?
C1 B1 C40 C44 5.47(19) . . . . ?
C30 B1 C40 C44 131.07(15) . . . . ?
B2 B1 C40 C44 -114.06(14) . . . . ?
C1 B1 C40 C41 163.52(14) . . . . ?
C30 B1 C40 C41 -70.9(2) . . . . ?
B2 B1 C40 C41 43.99(18) . . . . ?
C1 B1 C40 Fe1 84.41(12) . . . . ?
C30 B1 C40 Fe1 -149.99(11) . . . . ?
B2 B1 C40 Fe1 -35.12(13) . . . . ?
C44 C40 C41 C42 0.53(16) . . . . ?
B1 C40 C41 C42 -160.64(14) . . . . ?
Fe1 C40 C41 C42 -59.70(11) . . . . ?
C44 C40 C41 Fe1 60.22(10) . . . . ?
B1 C40 C41 Fe1 -100.94(15) . . . . ?
C40 C41 C42 C43 -0.09(17) . . . . ?
Fe1 C41 C42 C43 -59.40(11) . . . . ?
C40 C41 C42 Fe1 59.31(10) . . . . ?
C41 C42 C43 C44 -0.40(17) . . . . ?
Fe1 C42 C43 C44 -58.19(11) . . . . ?
C41 C42 C43 Fe1 57.79(10) . . . . ?
C42 C43 C44 C40 0.76(17) . . . . ?
Fe1 C43 C44 C40 -57.82(11) . . . . ?
C42 C43 C44 Fe1 58.58(11) . . . . ?
C41 C40 C44 C43 -0.78(16) . . . . ?
B1 C40 C44 C43 162.01(13) . . . . ?
Fe1 C40 C44 C43 58.57(11) . . . . ?
C41 C40 C44 Fe1 -59.36(9) . . . . ?
B1 C40 C44 Fe1 103.43(13) . . . . ?
C20 B2 C45 C49 -95.38(18) . . . . ?
B1 B2 C45 C49 41.9(2) . . . . ?
C20 B2 C45 C46 108.21(16) . . . . ?
B1 B2 C45 C46 -114.50(15) . . . . ?
C20 B2 C45 Fe1 -174.07(10) . . . . ?
B1 B2 C45 Fe1 -36.78(13) . . . . ?
C49 C45 C46 C47 -2.11(16) . . . . ?
B2 C45 C46 C47 159.53(13) . . . . ?
Fe1 C45 C46 C47 58.76(11) . . . . ?
C49 C45 C46 Fe1 -60.87(9) . . . . ?
B2 C45 C46 Fe1 100.77(13) . . . . ?
C45 C46 C47 C48 1.62(17) . . . . ?
Fe1 C46 C47 C48 58.85(10) . . . . ?
C45 C46 C47 Fe1 -57.23(10) . . . . ?
C46 C47 C48 C49 -0.42(17) . . . . ?
Fe1 C47 C48 C49 57.63(10) . . . . ?
C46 C47 C48 Fe1 -58.05(10) . . . . ?
C47 C48 C49 C45 -0.92(17) . . . . ?
Fe1 C48 C49 C45 58.13(10) . . . . ?
C47 C48 C49 Fe1 -59.06(10) . . . . ?
C46 C45 C49 C48 1.84(16) . . . . ?
B2 C45 C49 C48 -157.64(14) . . . . ?
Fe1 C45 C49 C48 -59.44(11) . . . . ?
C46 C45 C49 Fe1 61.28(10) . . . . ?
B2 C45 C49 Fe1 -98.20(15) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.3(3) . . . . ?
C7_1 C1_1 C2_1 C3_1 179.60(19) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.4(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.4(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.2(3) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.9(3) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.0(3) . . . . ?
C7_1 C1_1 C6_1 C5_1 -178.96(18) . . . . ?
C6_21 C1_21 C2_21 C3_21 0.0 . . . . ?
C7_21 C1_21 C2_21 C3_21 178.5(9) . . . . ?
C1_21 C2_21 C3_21 C4_21 0.0 . . . . ?
C2_21 C3_21 C4_21 C5_21 0.0 . . . . ?
C3_21 C4_21 C5_21 C6_21 0.0 . . . . ?
C4_21 C5_21 C6_21 C1_21 0.0 . . . . ?
C2_21 C1_21 C6_21 C5_21 0.0 . . . . ?
C7_21 C1_21 C6_21 C5_21 -178.6(9) . . . . ?
C6_22 C1_22 C2_22 C3_22 6(4) . . . . ?
C1_22 C2_22 C3_22 C4_22 -7(4) . . . . ?
C2_22 C3_22 C4_22 C5_22 7(4) . . . . ?
C2_22 C3_22 C4_22 C7_22 -177(2) . . . . ?
C3_22 C4_22 C5_22 C6_22 -7(5) . . . . ?
C7_22 C4_22 C5_22 C6_22 177(2) . . . . ?
C4_22 C5_22 C6_22 C1_22 6(4) . . . . ?
C2_22 C1_22 C6_22 C5_22 -5(4) . . . . ?

_refine_diff_density_max         0.341
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.052



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_AnRe135_a
_database_code_depnum_ccdc_archive 'CCDC 2076367'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_AnRe135_a           
;
PROBLEM: Hirshfeld Test Diff for    C8       --C9       .        5.2 s.u.
RESPONSE: potential rotational disorder in Cp ring, which was not modelled
;
_vrf_PLAT911_AnRe135_a           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
RESPONSE: Reflections affected by beamstop
;

_audit_creation_method           'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        8-Fc-C
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H41 B2 Fe P'
_chemical_formula_sum            'C33 H41 B2 Fe P'
_chemical_formula_weight         546.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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 1 21/n 1'
_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                   15.7588(3)
_cell_length_b                   8.14753(17)
_cell_length_c                   23.2953(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 102.6160(16)
_cell_angle_gamma                90.0
_cell_volume                     2918.78(9)
_cell_formula_units_Z            4.00
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    10974
_cell_measurement_theta_min      3.0980
_cell_measurement_theta_max      76.2780
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             1160.000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.791
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian

_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            30887
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.9434
_diffrn_reflns_theta_max         72.127

_diffrn_reflns_theta_full        74.3338
_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             5733
_reflns_number_gt                5009
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'


_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0795P)²+0.7606P] 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         5733
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.40865(12) 0.7844(2) 0.73275(8) 0.0205(4) Uani 1 1 d . . . . .
H1 H 0.356008 0.773860 0.748383 0.025 Uiso 1 1 calc R U . . .
B1 B 0.47295(12) 0.6209(3) 0.74426(9) 0.0186(4) Uani 1 1 d . . . . .
Fe1 Fe 0.62311(2) 0.50805(4) 0.60800(2) 0.02139(12) Uani 1 1 d . . . . .
P1 P 0.46396(3) 0.96854(6) 0.75077(2) 0.02208(14) Uani 1 1 d . . . . .
C2 C 0.48205(11) 0.5969(2) 0.68274(8) 0.0190(4) Uani 1 1 d . . . . .
B2 B 0.40149(13) 0.6978(3) 0.66895(9) 0.0194(4) Uani 1 1 d . . . . .
C3 C 0.51852(12) 0.4779(2) 0.64827(9) 0.0198(4) Uani 1 1 d . . . . .
C4 C 0.49287(12) 0.4558(3) 0.58557(9) 0.0229(4) Uani 1 1 d . . . . .
H4A H 0.450582 0.516827 0.560381 0.027 Uiso 1 1 calc R U . . .
C5 C 0.54215(13) 0.3262(3) 0.56805(9) 0.0272(4) Uani 1 1 d . . . . .
H5A H 0.537463 0.287611 0.529913 0.033 Uiso 1 1 calc R U . . .
C6 C 0.60013(13) 0.2659(3) 0.61963(9) 0.0263(4) Uani 1 1 d . . . . .
H6A H 0.640039 0.181094 0.621069 0.032 Uiso 1 1 calc R U . . .
C7 C 0.58590(12) 0.3591(2) 0.66858(9) 0.0226(4) Uani 1 1 d . . . . .
H7A H 0.615500 0.345168 0.707428 0.027 Uiso 1 1 calc R U . . .
C8 C 0.66569(16) 0.7434(3) 0.62101(13) 0.0435(6) Uani 1 1 d . . . . .
H8A H 0.639544 0.825598 0.638790 0.052 Uiso 1 1 calc R U . . .
C9 C 0.64802(14) 0.7053(3) 0.56007(11) 0.0376(6) Uani 1 1 d . . . . .
H9A H 0.608194 0.759037 0.530734 0.045 Uiso 1 1 calc R U . . .
C10 C 0.70069(15) 0.5734(4) 0.55169(11) 0.0386(6) Uani 1 1 d . . . . .
H10A H 0.701773 0.523798 0.515909 0.046 Uiso 1 1 calc R U . . .
C11 C 0.75172(16) 0.5289(4) 0.60676(15) 0.0445(7) Uani 1 1 d . . . . .
H11A H 0.792611 0.444811 0.613650 0.053 Uiso 1 1 calc R U . . .
C12 C 0.73055(15) 0.6327(4) 0.64964(11) 0.0487(7) Uani 1 1 d . . . . .
H12A H 0.754835 0.629430 0.689773 0.058 Uiso 1 1 calc R U . . .
C20 C 0.50488(13) 0.5281(2) 0.80530(9) 0.0196(4) Uani 1 1 d . . . . .
C21 C 0.44791(13) 0.4720(2) 0.84065(9) 0.0212(4) Uani 1 1 d . . . . .
C22 C 0.47985(13) 0.3948(3) 0.89429(8) 0.0237(4) Uani 1 1 d . . . . .
H22 H 0.440904 0.358858 0.916364 0.028 Uiso 1 1 calc R U . . .
C23 C 0.56879(13) 0.3699(3) 0.91592(8) 0.0249(4) Uani 1 1 d . . . . .
C24 C 0.62493(12) 0.4244(3) 0.88175(8) 0.0241(4) Uani 1 1 d . . . . .
H24 H 0.684322 0.407033 0.894955 0.029 Uiso 1 1 calc R U . . .
C25 C 0.59512(14) 0.5049(2) 0.82794(9) 0.0209(4) Uani 1 1 d . . . . .
C26 C 0.35064(14) 0.4917(3) 0.82105(10) 0.0252(5) Uani 1 1 d . . . . .
H26A H 0.322190 0.415437 0.842012 0.038 Uiso 1 1 calc R U . . .
H26B H 0.333239 0.470674 0.779596 0.038 Uiso 1 1 calc R U . . .
H26C H 0.334620 0.601685 0.829078 0.038 Uiso 1 1 calc R U . . .
C27 C 0.60289(15) 0.2891(3) 0.97469(10) 0.0345(5) Uani 1 1 d . . . . .
H27A H 0.661344 0.252062 0.976905 0.052 Uiso 1 1 calc R U . . .
H27B H 0.566728 0.197123 0.978992 0.052 Uiso 1 1 calc R U . . .
H27C H 0.602308 0.366790 1.005596 0.052 Uiso 1 1 calc R U . . .
C28 C 0.66299(12) 0.5734(3) 0.79802(9) 0.0250(4) Uani 1 1 d . . . . .
H28A H 0.709863 0.496328 0.801248 0.038 Uiso 1 1 calc R U . . .
H28B H 0.684851 0.674827 0.816489 0.038 Uiso 1 1 calc R U . . .
H28C H 0.637525 0.592810 0.757249 0.038 Uiso 1 1 calc R U . . .
C30 C 0.32077(11) 0.7037(2) 0.61426(8) 0.0203(4) Uani 1 1 d . . . . .
C31 C 0.24964(12) 0.5970(2) 0.60982(8) 0.0220(4) Uani 1 1 d . . . . .
C32 C 0.17949(12) 0.6045(3) 0.56116(9) 0.0227(4) Uani 1 1 d . . . . .
H32 H 0.132735 0.533548 0.559231 0.027 Uiso 1 1 calc R U . . .
C33 C 0.17820(12) 0.7154(3) 0.51586(8) 0.0244(4) Uani 1 1 d . . . . .
C34 C 0.24917(13) 0.8186(3) 0.51936(9) 0.0273(4) Uani 1 1 d . . . . .
H34 H 0.249551 0.892963 0.489142 0.033 Uiso 1 1 calc R U . . .
C35 C 0.32038(13) 0.8132(3) 0.56746(9) 0.0243(4) Uani 1 1 d . . . . .
C36 C 0.24758(15) 0.4723(3) 0.65710(11) 0.0337(5) Uani 1 1 d . . . . .
H36A H 0.204406 0.390658 0.642361 0.051 Uiso 1 1 calc R U . . .
H36B H 0.233468 0.525852 0.690529 0.051 Uiso 1 1 calc R U . . .
H36C H 0.303536 0.420943 0.668588 0.051 Uiso 1 1 calc R U . . .
C37 C 0.10133(14) 0.7216(3) 0.46394(9) 0.0322(5) Uani 1 1 d . . . . .
H37A H 0.121328 0.746443 0.428831 0.048 Uiso 1 1 calc R U . . .
H37B H 0.061534 0.805154 0.470483 0.048 Uiso 1 1 calc R U . . .
H37C H 0.072395 0.617211 0.459579 0.048 Uiso 1 1 calc R U . . .
C38 C 0.39721(15) 0.9240(3) 0.56738(10) 0.0345(5) Uani 1 1 d . . . . .
H38A H 0.397057 0.956714 0.527771 0.052 Uiso 1 1 calc R U . . .
H38B H 0.450100 0.866165 0.583563 0.052 Uiso 1 1 calc R U . . .
H38C H 0.393296 1.019584 0.590769 0.052 Uiso 1 1 calc R U . . .
C40 C 0.49369(17) 0.9958(3) 0.82907(11) 0.0343(6) Uani 1 1 d . . . . .
H40A H 0.529084 1.092305 0.838052 0.051 Uiso 1 1 calc R U . . .
H40B H 0.525772 0.901800 0.846755 0.051 Uiso 1 1 calc R U . . .
H40C H 0.442105 1.008043 0.844260 0.051 Uiso 1 1 calc R U . . .
C41 C 0.40164(14) 1.1464(3) 0.72174(10) 0.0316(5) Uani 1 1 d . . . . .
H41A H 0.435460 1.243526 0.733514 0.047 Uiso 1 1 calc R U . . .
H41B H 0.349471 1.150597 0.736622 0.047 Uiso 1 1 calc R U . . .
H41C H 0.386696 1.140079 0.679582 0.047 Uiso 1 1 calc R U . . .
C42 C 0.56288(15) 0.9763(3) 0.72524(12) 0.0325(5) Uani 1 1 d . . . . .
H42A H 0.595139 1.072468 0.740690 0.049 Uiso 1 1 calc R U . . .
H42B H 0.549734 0.980466 0.683042 0.049 Uiso 1 1 calc R U . . .
H42C H 0.596904 0.880237 0.738284 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 B2 1.627(3) . ?
C1 B1 1.660(3) . ?
C1 P1 1.740(2) . ?
C1 H1 0.9800 . ?
B1 C2 1.484(3) . ?
B1 C20 1.592(3) . ?
B1 B2 1.969(3) . ?
Fe1 C12 2.030(2) . ?
Fe1 C8 2.032(3) . ?
Fe1 C6 2.035(2) . ?
Fe1 C11 2.040(2) . ?
Fe1 C7 2.042(2) . ?
Fe1 C5 2.042(2) . ?
Fe1 C9 2.044(2) . ?
Fe1 C4 2.0491(19) . ?
Fe1 C10 2.049(2) . ?
Fe1 C3 2.081(2) . ?
P1 C42 1.787(3) . ?
P1 C40 1.795(2) . ?
P1 C41 1.798(2) . ?
C2 C3 1.455(3) . ?
C2 B2 1.487(3) . ?
B2 C30 1.592(3) . ?
C3 C7 1.438(3) . ?
C3 C4 1.439(3) . ?
C4 C5 1.422(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.428(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.428(3) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C12 1.416(4) . ?
C8 C9 1.420(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.397(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.405(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.404(4) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C20 C25 1.417(3) . ?
C20 C21 1.420(3) . ?
C21 C22 1.391(3) . ?
C21 C26 1.509(3) . ?
C22 C23 1.397(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(3) . ?
C23 C27 1.508(3) . ?
C24 C25 1.402(3) . ?
C24 H24 0.9300 . ?
C25 C28 1.506(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C31 1.404(3) . ?
C30 C35 1.408(3) . ?
C31 C32 1.401(2) . ?
C31 C36 1.504(3) . ?
C32 C33 1.386(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(3) . ?
C33 C37 1.514(2) . ?
C34 C35 1.403(3) . ?
C34 H34 0.9300 . ?
C35 C38 1.511(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
B2 C1 B1 73.59(13) . . ?
B2 C1 P1 121.73(14) . . ?
B1 C1 P1 113.41(12) . . ?
B2 C1 H1 114.0 . . ?
B1 C1 H1 114.0 . . ?
P1 C1 H1 114.0 . . ?
C2 B1 C20 136.20(18) . . ?
C2 B1 C1 97.70(15) . . ?
C20 B1 C1 126.03(17) . . ?
C2 B1 B2 48.58(11) . . ?
C20 B1 B2 162.72(16) . . ?
C1 B1 B2 52.44(11) . . ?
C12 Fe1 C8 40.79(12) . . ?
C12 Fe1 C6 125.15(11) . . ?
C8 Fe1 C6 163.26(11) . . ?
C12 Fe1 C11 40.34(13) . . ?
C8 Fe1 C11 68.09(11) . . ?
C6 Fe1 C11 106.78(10) . . ?
C12 Fe1 C7 107.61(9) . . ?
C8 Fe1 C7 126.38(10) . . ?
C6 Fe1 C7 41.01(8) . . ?
C11 Fe1 C7 119.69(10) . . ?
C12 Fe1 C5 162.46(12) . . ?
C8 Fe1 C5 154.91(11) . . ?
C6 Fe1 C5 41.01(8) . . ?
C11 Fe1 C5 125.27(11) . . ?
C7 Fe1 C5 68.81(8) . . ?
C12 Fe1 C9 68.15(10) . . ?
C8 Fe1 C9 40.78(11) . . ?
C6 Fe1 C9 153.69(10) . . ?
C11 Fe1 C9 67.47(10) . . ?
C7 Fe1 C9 164.49(10) . . ?
C5 Fe1 C9 119.81(9) . . ?
C12 Fe1 C4 155.54(11) . . ?
C8 Fe1 C4 120.93(10) . . ?
C6 Fe1 C4 68.59(8) . . ?
C11 Fe1 C4 163.03(12) . . ?
C7 Fe1 C4 68.28(8) . . ?
C5 Fe1 C4 40.69(8) . . ?
C9 Fe1 C4 108.99(9) . . ?
C12 Fe1 C10 67.91(10) . . ?
C8 Fe1 C10 68.06(11) . . ?
C6 Fe1 C10 119.05(10) . . ?
C11 Fe1 C10 40.18(11) . . ?
C7 Fe1 C10 153.94(10) . . ?
C5 Fe1 C10 107.31(10) . . ?
C9 Fe1 C10 39.93(11) . . ?
C4 Fe1 C10 126.52(9) . . ?
C12 Fe1 C3 120.24(10) . . ?
C8 Fe1 C3 108.21(9) . . ?
C6 Fe1 C3 69.15(8) . . ?
C11 Fe1 C3 154.56(11) . . ?
C7 Fe1 C3 40.82(8) . . ?
C5 Fe1 C3 69.04(8) . . ?
C9 Fe1 C3 127.21(9) . . ?
C4 Fe1 C3 40.78(8) . . ?
C10 Fe1 C3 163.95(10) . . ?
C1 P1 C42 112.19(10) . . ?
C1 P1 C40 110.98(10) . . ?
C42 P1 C40 106.30(12) . . ?
C1 P1 C41 113.62(10) . . ?
C42 P1 C41 106.90(11) . . ?
C40 P1 C41 106.39(11) . . ?
C3 C2 B1 138.92(18) . . ?
C3 C2 B2 132.11(17) . . ?
B1 C2 B2 82.98(15) . . ?
C2 B2 C30 133.19(18) . . ?
C2 B2 C1 99.02(15) . . ?
C30 B2 C1 127.00(17) . . ?
C2 B2 B1 48.44(11) . . ?
C30 B2 B1 157.54(17) . . ?
C1 B2 B1 53.97(11) . . ?
C7 C3 C4 105.85(17) . . ?
C7 C3 C2 128.26(18) . . ?
C4 C3 C2 125.89(18) . . ?
C7 C3 Fe1 68.12(11) . . ?
C4 C3 Fe1 68.41(11) . . ?
C2 C3 Fe1 128.11(14) . . ?
C5 C4 C3 109.52(17) . . ?
C5 C4 Fe1 69.41(11) . . ?
C3 C4 Fe1 70.82(11) . . ?
C5 C4 H4A 125.2 . . ?
C3 C4 H4A 125.2 . . ?
Fe1 C4 H4A 126.1 . . ?
C4 C5 C6 107.64(18) . . ?
C4 C5 Fe1 69.91(12) . . ?
C6 C5 Fe1 69.20(12) . . ?
C4 C5 H5A 126.2 . . ?
C6 C5 H5A 126.2 . . ?
Fe1 C5 H5A 126.3 . . ?
C7 C6 C5 107.81(18) . . ?
C7 C6 Fe1 69.78(12) . . ?
C5 C6 Fe1 69.79(12) . . ?
C7 C6 H6A 126.1 . . ?
C5 C6 H6A 126.1 . . ?
Fe1 C6 H6A 125.9 . . ?
C6 C7 C3 109.18(17) . . ?
C6 C7 Fe1 69.22(12) . . ?
C3 C7 Fe1 71.06(11) . . ?
C6 C7 H7A 125.4 . . ?
C3 C7 H7A 125.4 . . ?
Fe1 C7 H7A 125.9 . . ?
C12 C8 C9 107.2(2) . . ?
C12 C8 Fe1 69.54(15) . . ?
C9 C8 Fe1 70.05(14) . . ?
C12 C8 H8A 126.4 . . ?
C9 C8 H8A 126.4 . . ?
Fe1 C8 H8A 125.6 . . ?
C10 C9 C8 108.3(2) . . ?
C10 C9 Fe1 70.26(14) . . ?
C8 C9 Fe1 69.17(14) . . ?
C10 C9 H9A 125.8 . . ?
C8 C9 H9A 125.8 . . ?
Fe1 C9 H9A 126.3 . . ?
C9 C10 C11 108.1(2) . . ?
C9 C10 Fe1 69.82(13) . . ?
C11 C10 Fe1 69.57(14) . . ?
C9 C10 H10A 126.0 . . ?
C11 C10 H10A 126.0 . . ?
Fe1 C10 H10A 126.2 . . ?
C12 C11 C10 108.4(2) . . ?
C12 C11 Fe1 69.44(14) . . ?
C10 C11 Fe1 70.25(14) . . ?
C12 C11 H11A 125.8 . . ?
C10 C11 H11A 125.8 . . ?
Fe1 C11 H11A 126.1 . . ?
C11 C12 C8 107.9(2) . . ?
C11 C12 Fe1 70.22(15) . . ?
C8 C12 Fe1 69.67(13) . . ?
C11 C12 H12A 126.0 . . ?
C8 C12 H12A 126.0 . . ?
Fe1 C12 H12A 125.7 . . ?
C25 C20 C21 116.82(18) . . ?
C25 C20 B1 119.45(18) . . ?
C21 C20 B1 123.67(17) . . ?
C22 C21 C20 121.06(18) . . ?
C22 C21 C26 117.66(19) . . ?
C20 C21 C26 121.28(18) . . ?
C21 C22 C23 121.84(19) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C22 117.53(18) . . ?
C24 C23 C27 121.04(18) . . ?
C22 C23 C27 121.43(19) . . ?
C23 C24 C25 122.16(18) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C20 120.6(2) . . ?
C24 C25 C28 117.02(18) . . ?
C20 C25 C28 122.32(18) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C30 C35 117.82(16) . . ?
C31 C30 B2 121.71(17) . . ?
C35 C30 B2 120.42(17) . . ?
C32 C31 C30 120.58(18) . . ?
C32 C31 C36 118.85(18) . . ?
C30 C31 C36 120.57(17) . . ?
C33 C32 C31 121.48(19) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 118.21(17) . . ?
C32 C33 C37 120.42(19) . . ?
C34 C33 C37 121.37(19) . . ?
C33 C34 C35 121.46(19) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C30 120.40(19) . . ?
C34 C35 C38 118.80(19) . . ?
C30 C35 C38 120.79(17) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P1 C40 H40A 109.5 . . ?
P1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
P1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
P1 C41 H41A 109.5 . . ?
P1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
P1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
P1 C42 H42A 109.5 . . ?
P1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
P1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B2 C1 B1 C2 18.88(14) . . . . ?
P1 C1 B1 C2 -99.14(15) . . . . ?
B2 C1 B1 C20 -158.5(2) . . . . ?
P1 C1 B1 C20 83.5(2) . . . . ?
P1 C1 B1 B2 -118.03(16) . . . . ?
B2 C1 P1 C42 -40.84(18) . . . . ?
B1 C1 P1 C42 43.74(17) . . . . ?
B2 C1 P1 C40 -159.60(16) . . . . ?
B1 C1 P1 C40 -75.02(16) . . . . ?
B2 C1 P1 C41 80.56(18) . . . . ?
B1 C1 P1 C41 165.15(14) . . . . ?
C20 B1 C2 C3 4.4(4) . . . . ?
C1 B1 C2 C3 -172.5(2) . . . . ?
B2 B1 C2 C3 -152.5(3) . . . . ?
C20 B1 C2 B2 156.9(2) . . . . ?
C1 B1 C2 B2 -20.01(15) . . . . ?
C3 C2 B2 C30 6.3(4) . . . . ?
B1 C2 B2 C30 -149.5(2) . . . . ?
C3 C2 B2 C1 176.4(2) . . . . ?
B1 C2 B2 C1 20.50(15) . . . . ?
C3 C2 B2 B1 155.9(3) . . . . ?
B1 C1 B2 C2 -18.91(14) . . . . ?
P1 C1 B2 C2 88.83(17) . . . . ?
B1 C1 B2 C30 152.0(2) . . . . ?
P1 C1 B2 C30 -100.3(2) . . . . ?
P1 C1 B2 B1 107.74(16) . . . . ?
B1 C2 C3 C7 -22.8(4) . . . . ?
B2 C2 C3 C7 -164.6(2) . . . . ?
B1 C2 C3 C4 156.9(2) . . . . ?
B2 C2 C3 C4 15.1(3) . . . . ?
B1 C2 C3 Fe1 -113.7(2) . . . . ?
B2 C2 C3 Fe1 104.5(2) . . . . ?
C7 C3 C4 C5 0.7(2) . . . . ?
C2 C3 C4 C5 -179.03(19) . . . . ?
Fe1 C3 C4 C5 58.77(14) . . . . ?
C7 C3 C4 Fe1 -58.06(13) . . . . ?
C2 C3 C4 Fe1 122.20(19) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
Fe1 C4 C5 C6 59.13(15) . . . . ?
C3 C4 C5 Fe1 -59.63(14) . . . . ?
C4 C5 C6 C7 0.1(2) . . . . ?
Fe1 C5 C6 C7 59.65(14) . . . . ?
C4 C5 C6 Fe1 -59.58(15) . . . . ?
C5 C6 C7 C3 0.4(2) . . . . ?
Fe1 C6 C7 C3 60.03(14) . . . . ?
C5 C6 C7 Fe1 -59.66(15) . . . . ?
C4 C3 C7 C6 -0.7(2) . . . . ?
C2 C3 C7 C6 179.07(19) . . . . ?
Fe1 C3 C7 C6 -58.90(14) . . . . ?
C4 C3 C7 Fe1 58.24(13) . . . . ?
C2 C3 C7 Fe1 -122.0(2) . . . . ?
C12 C8 C9 C10 0.3(3) . . . . ?
Fe1 C8 C9 C10 -59.55(16) . . . . ?
C12 C8 C9 Fe1 59.88(17) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
Fe1 C9 C10 C11 -59.25(17) . . . . ?
C8 C9 C10 Fe1 58.87(16) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
Fe1 C10 C11 C12 -59.13(17) . . . . ?
C9 C10 C11 Fe1 59.41(16) . . . . ?
C10 C11 C12 C8 -0.1(3) . . . . ?
Fe1 C11 C12 C8 -59.70(16) . . . . ?
C10 C11 C12 Fe1 59.64(18) . . . . ?
C9 C8 C12 C11 -0.2(3) . . . . ?
Fe1 C8 C12 C11 60.05(18) . . . . ?
C9 C8 C12 Fe1 -60.21(16) . . . . ?
C2 B1 C20 C25 58.6(3) . . . . ?
C1 B1 C20 C25 -125.2(2) . . . . ?
B2 B1 C20 C25 156.3(5) . . . . ?
C2 B1 C20 C21 -124.2(2) . . . . ?
C1 B1 C20 C21 51.9(3) . . . . ?
B2 B1 C20 C21 -26.6(7) . . . . ?
C25 C20 C21 C22 -1.4(3) . . . . ?
B1 C20 C21 C22 -178.55(18) . . . . ?
C25 C20 C21 C26 179.50(18) . . . . ?
B1 C20 C21 C26 2.3(3) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
C26 C21 C22 C23 179.52(19) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C21 C22 C23 C27 178.7(2) . . . . ?
C22 C23 C24 C25 1.3(3) . . . . ?
C27 C23 C24 C25 -177.7(2) . . . . ?
C23 C24 C25 C20 -2.4(3) . . . . ?
C23 C24 C25 C28 173.89(19) . . . . ?
C21 C20 C25 C24 2.3(3) . . . . ?
B1 C20 C25 C24 179.65(18) . . . . ?
C21 C20 C25 C28 -173.74(18) . . . . ?
B1 C20 C25 C28 3.6(3) . . . . ?
C2 B2 C30 C31 84.8(3) . . . . ?
C1 B2 C30 C31 -82.8(3) . . . . ?
B1 B2 C30 C31 1.2(6) . . . . ?
C2 B2 C30 C35 -92.7(3) . . . . ?
C1 B2 C30 C35 99.6(2) . . . . ?
B1 B2 C30 C35 -176.4(4) . . . . ?
C35 C30 C31 C32 -2.2(3) . . . . ?
B2 C30 C31 C32 -179.88(18) . . . . ?
C35 C30 C31 C36 177.5(2) . . . . ?
B2 C30 C31 C36 -0.1(3) . . . . ?
C30 C31 C32 C33 0.6(3) . . . . ?
C36 C31 C32 C33 -179.2(2) . . . . ?
C31 C32 C33 C34 0.8(3) . . . . ?
C31 C32 C33 C37 -179.6(2) . . . . ?
C32 C33 C34 C35 -0.6(3) . . . . ?
C37 C33 C34 C35 179.9(2) . . . . ?
C33 C34 C35 C30 -1.1(3) . . . . ?
C33 C34 C35 C38 177.5(2) . . . . ?
C31 C30 C35 C34 2.5(3) . . . . ?
B2 C30 C35 C34 -179.86(19) . . . . ?
C31 C30 C35 C38 -176.1(2) . . . . ?
B2 C30 C35 C38 1.6(3) . . . . ?

_refine_diff_density_max         0.583
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.070



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_KR1064_LuEn_a
_database_code_depnum_ccdc_archive 'CCDC 2076371'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT242_KR1064_LuEn_a       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         P1 Check
RESPONSE: Crystal possibly twinned but twinning not solvable
;
_vrf_PLAT911_KR1064_LuEn_a       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          8 Report
RESPONSE: Reflections affected by beamstop
;


_audit_creation_method           'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        8-Tol-C
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H39 B2 P'
_chemical_formula_sum            'C30 H39 B2 P'
_chemical_formula_weight         452.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   9.07205(19)
_cell_length_b                   11.8014(2)
_cell_length_c                   13.9051(3)
_cell_angle_alpha                77.8582(17)
_cell_angle_beta                 79.2238(17)
_cell_angle_gamma                71.2414(19)
_cell_volume                     1366.61(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    10907
_cell_measurement_theta_min      3.2900
_cell_measurement_theta_max      76.8960
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.479
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.135
_exptl_absorpt_coefficient_mu    0.978
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            17431
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.278
_diffrn_reflns_theta_max         72.127
_diffrn_reflns_theta_full        68.1328
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5325
_reflns_number_gt                4619
_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       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0769P)²+0.4456P] 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         5325
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1525
_refine_ls_wR_factor_gt          0.1476
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.48541(18) 0.45468(15) 0.69409(12) 0.0385(4) Uani 1 1 d . . . . .
H1 H 0.514018 0.429879 0.628476 0.046 Uiso 1 1 calc R U . . .
P1 P 0.35393(6) 0.38781(4) 0.77348(4) 0.05594(18) Uani 1 1 d . . . . .
B1 B 0.4847(2) 0.59234(17) 0.69424(14) 0.0371(4) Uani 1 1 d . . . . .
C2 C 0.57884(18) 0.56855(14) 0.77719(11) 0.0363(3) Uani 1 1 d . . . . .
B2 B 0.6371(2) 0.44605(17) 0.74855(13) 0.0360(4) Uani 1 1 d . . . . .
C3 C 0.63334(18) 0.64887(14) 0.81915(11) 0.0347(3) Uani 1 1 d . . . . .
C4 C 0.5319(2) 0.76099(16) 0.83812(14) 0.0454(4) Uani 1 1 d . . . . .
H4 H 0.428004 0.781822 0.826731 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5810(2) 0.84233(17) 0.87337(15) 0.0521(5) Uani 1 1 d . . . . .
H5 H 0.509055 0.915855 0.885749 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7342(2) 0.81683(17) 0.89060(13) 0.0482(4) Uani 1 1 d . . . . .
C7 C 0.8358(2) 0.7055(2) 0.87353(14) 0.0522(5) Uani 1 1 d . . . . .
H7 H 0.939574 0.685563 0.884987 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7870(2) 0.62247(17) 0.83968(14) 0.0472(4) Uani 1 1 d . . . . .
H8 H 0.858269 0.547559 0.830442 0.057 Uiso 1 1 calc R U . . .
C9 C 0.7883(4) 0.9091(2) 0.9239(2) 0.0760(7) Uani 1 1 d . . . . .
H9A H 0.871725 0.868002 0.963636 0.114 Uiso 1 1 calc R U . . .
H9B H 0.702146 0.958825 0.962340 0.114 Uiso 1 1 calc R U . . .
H9C H 0.825289 0.959123 0.866830 0.114 Uiso 1 1 calc R U . . .
C20 C 0.4356(2) 0.70721(16) 0.61124(12) 0.0412(4) Uani 1 1 d . . . . .
C21 C 0.2780(2) 0.77475(19) 0.60805(15) 0.0529(5) Uani 1 1 d . . . . .
C22 C 0.2352(3) 0.8755(2) 0.53510(18) 0.0676(6) Uani 1 1 d . . . . .
H22 H 0.129596 0.918657 0.534617 0.081 Uiso 1 1 calc R U . . .
C23 C 0.3443(3) 0.9133(2) 0.46359(16) 0.0640(6) Uani 1 1 d . . . . .
C24 C 0.4994(3) 0.8506(2) 0.46917(16) 0.0639(6) Uani 1 1 d . . . . .
H24 H 0.575286 0.876139 0.422914 0.077 Uiso 1 1 calc R U . . .
C25 C 0.5477(3) 0.74970(18) 0.54166(15) 0.0551(5) Uani 1 1 d . . . . .
C26 C 0.1508(2) 0.7396(3) 0.6839(2) 0.0784(8) Uani 1 1 d . . . . .
H26A H 0.056163 0.806316 0.683112 0.118 Uiso 1 1 calc R U . . .
H26B H 0.183757 0.719691 0.748678 0.118 Uiso 1 1 calc R U . . .
H26C H 0.131644 0.670623 0.668200 0.118 Uiso 1 1 calc R U . . .
C27 C 0.2946(4) 1.0200(3) 0.3823(2) 0.0933(9) Uani 1 1 d . . . . .
H27A H 0.383937 1.046495 0.350532 0.140 Uiso 1 1 calc R U . . .
H27B H 0.216187 1.085156 0.410456 0.140 Uiso 1 1 calc R U . . .
H27C H 0.252020 0.995874 0.334300 0.140 Uiso 1 1 calc R U . . .
C28 C 0.7208(3) 0.6905(2) 0.5473(3) 0.0951(11) Uani 1 1 d . . . . .
H28A H 0.779251 0.740677 0.504420 0.143 Uiso 1 1 calc R U . . .
H28B H 0.751949 0.612585 0.526679 0.143 Uiso 1 1 calc R U . . .
H28C H 0.741297 0.680732 0.614269 0.143 Uiso 1 1 calc R U . . .
C30 C 0.78995(19) 0.33335(14) 0.75555(12) 0.0379(4) Uani 1 1 d . . . . .
C31 C 0.8338(3) 0.27405(16) 0.84978(15) 0.0510(4) Uani 1 1 d . . . . .
C32 C 0.9597(3) 0.16826(18) 0.85747(18) 0.0615(6) Uani 1 1 d . . . . .
H32 H 0.986360 0.129919 0.920137 0.074 Uiso 1 1 calc R U . . .
C33 C 1.0459(2) 0.11853(17) 0.7763(2) 0.0607(6) Uani 1 1 d . . . . .
C34 C 1.0043(2) 0.17721(17) 0.68418(17) 0.0538(5) Uani 1 1 d . . . . .
H34 H 1.061182 0.145201 0.628104 0.065 Uiso 1 1 calc R U . . .
C35 C 0.8794(2) 0.28324(15) 0.67272(14) 0.0429(4) Uani 1 1 d . . . . .
C36 C 0.7454(4) 0.3201(2) 0.94385(16) 0.0816(8) Uani 1 1 d . . . . .
H36A H 0.810100 0.286793 0.996284 0.122 Uiso 1 1 calc R U . . .
H36B H 0.651253 0.295815 0.961728 0.122 Uiso 1 1 calc R U . . .
H36C H 0.718618 0.406968 0.933390 0.122 Uiso 1 1 calc R U . . .
C37 C 0.8451(3) 0.3437(2) 0.56962(15) 0.0669(6) Uani 1 1 d . . . . .
H37A H 0.922990 0.301323 0.522223 0.100 Uiso 1 1 calc R U . . .
H37B H 0.847101 0.426247 0.559819 0.100 Uiso 1 1 calc R U . . .
H37C H 0.743206 0.342343 0.560917 0.100 Uiso 1 1 calc R U . . .
C38 C 1.1827(3) 0.0045(2) 0.7872(3) 0.0919(10) Uani 1 1 d . . . . .
H38A H 1.190971 -0.041130 0.735796 0.138 Uiso 1 1 calc R U . . .
H38B H 1.166201 -0.043680 0.850781 0.138 Uiso 1 1 calc R U . . .
H38C H 1.277781 0.025867 0.781852 0.138 Uiso 1 1 calc R U . . .
C40 C 0.2850(3) 0.4495(2) 0.88614(19) 0.0764(8) Uani 1 1 d . . . . .
H40A H 0.209111 0.412206 0.925675 0.115 Uiso 1 1 calc R U . . .
H40B H 0.237216 0.535378 0.870943 0.115 Uiso 1 1 calc R U . . .
H40C H 0.371721 0.434001 0.922291 0.115 Uiso 1 1 calc R U . . .
C41 C 0.1860(3) 0.3996(3) 0.7172(3) 0.1002(11) Uani 1 1 d . . . . .
H41A H 0.122418 0.354430 0.761429 0.150 Uiso 1 1 calc R U . . .
H41B H 0.220065 0.367424 0.656199 0.150 Uiso 1 1 calc R U . . .
H41C H 0.125563 0.483198 0.703931 0.150 Uiso 1 1 calc R U . . .
C42 C 0.4453(3) 0.2274(2) 0.8077(2) 0.0833(8) Uani 1 1 d . . . . .
H42A H 0.369733 0.190971 0.848821 0.125 Uiso 1 1 calc R U . . .
H42B H 0.531410 0.215153 0.843447 0.125 Uiso 1 1 calc R U . . .
H42C H 0.483314 0.190744 0.748871 0.125 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 B1 1.623(2) . ?
C1 B2 1.657(2) . ?
C1 P1 1.7352(17) . ?
C1 H1 0.9800 . ?
P1 C40 1.787(3) . ?
P1 C41 1.793(3) . ?
P1 C42 1.804(2) . ?
B1 C2 1.489(2) . ?
B1 C20 1.585(3) . ?
B1 B2 1.941(3) . ?
C2 C3 1.458(2) . ?
C2 B2 1.483(2) . ?
B2 C30 1.585(2) . ?
C3 C4 1.393(2) . ?
C3 C8 1.398(2) . ?
C4 C5 1.383(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(3) . ?
C6 C9 1.510(3) . ?
C7 C8 1.389(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C20 C21 1.399(3) . ?
C20 C25 1.407(3) . ?
C21 C22 1.392(3) . ?
C21 C26 1.512(3) . ?
C22 C23 1.377(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(4) . ?
C23 C27 1.514(3) . ?
C24 C25 1.396(3) . ?
C24 H24 0.9300 . ?
C25 C28 1.509(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C35 1.401(2) . ?
C30 C31 1.413(2) . ?
C31 C32 1.395(3) . ?
C31 C36 1.509(3) . ?
C32 C33 1.372(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.379(3) . ?
C33 C38 1.512(3) . ?
C34 C35 1.395(3) . ?
C34 H34 0.9300 . ?
C35 C37 1.502(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
B1 C1 B2 72.58(11) . . ?
B1 C1 P1 122.64(12) . . ?
B2 C1 P1 111.84(11) . . ?
B1 C1 H1 114.3 . . ?
B2 C1 H1 114.3 . . ?
P1 C1 H1 114.3 . . ?
C1 P1 C40 112.97(10) . . ?
C1 P1 C41 112.67(14) . . ?
C40 P1 C41 107.90(15) . . ?
C1 P1 C42 110.42(10) . . ?
C40 P1 C42 106.96(14) . . ?
C41 P1 C42 105.49(14) . . ?
C2 B1 C20 131.47(15) . . ?
C2 B1 C1 99.06(14) . . ?
C20 B1 C1 127.73(15) . . ?
C2 B1 B2 49.09(10) . . ?
C20 B1 B2 151.49(14) . . ?
C1 B1 B2 54.51(10) . . ?
C3 C2 B2 139.58(15) . . ?
C3 C2 B1 131.56(15) . . ?
B2 C2 B1 81.57(13) . . ?
C2 B2 C30 137.56(15) . . ?
C2 B2 C1 97.80(13) . . ?
C30 B2 C1 124.60(14) . . ?
C2 B2 B1 49.34(10) . . ?
C30 B2 B1 160.49(14) . . ?
C1 B2 B1 52.91(9) . . ?
C4 C3 C8 115.96(15) . . ?
C4 C3 C2 120.23(14) . . ?
C8 C3 C2 123.78(15) . . ?
C5 C4 C3 122.07(16) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C6 C5 C4 121.50(17) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C7 C6 C5 117.24(16) . . ?
C7 C6 C9 121.8(2) . . ?
C5 C6 C9 121.0(2) . . ?
C6 C7 C8 121.66(17) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C3 121.53(17) . . ?
C7 C8 H8 119.2 . . ?
C3 C8 H8 119.2 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C21 C20 C25 117.16(17) . . ?
C21 C20 B1 120.85(15) . . ?
C25 C20 B1 121.89(16) . . ?
C22 C21 C20 120.73(19) . . ?
C22 C21 C26 118.69(19) . . ?
C20 C21 C26 120.58(17) . . ?
C23 C22 C21 122.1(2) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C24 C23 C22 117.28(19) . . ?
C24 C23 C27 121.5(2) . . ?
C22 C23 C27 121.2(2) . . ?
C23 C24 C25 122.5(2) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C20 120.1(2) . . ?
C24 C25 C28 119.37(19) . . ?
C20 C25 C28 120.51(18) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C35 C30 C31 117.41(16) . . ?
C35 C30 B2 123.19(15) . . ?
C31 C30 B2 119.25(15) . . ?
C32 C31 C30 119.80(19) . . ?
C32 C31 C36 118.39(19) . . ?
C30 C31 C36 121.79(18) . . ?
C33 C32 C31 122.64(19) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C32 C33 C34 117.59(18) . . ?
C32 C33 C38 121.3(2) . . ?
C34 C33 C38 121.1(2) . . ?
C33 C34 C35 121.9(2) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C30 120.68(18) . . ?
C34 C35 C37 118.54(17) . . ?
C30 C35 C37 120.77(16) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P1 C40 H40A 109.5 . . ?
P1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
P1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
P1 C41 H41A 109.5 . . ?
P1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
P1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
P1 C42 H42A 109.5 . . ?
P1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
P1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 C1 P1 C40 -26.91(19) . . . . ?
B2 C1 P1 C40 55.83(16) . . . . ?
B1 C1 P1 C41 95.69(17) . . . . ?
B2 C1 P1 C41 178.44(13) . . . . ?
B1 C1 P1 C42 -146.64(17) . . . . ?
B2 C1 P1 C42 -63.90(17) . . . . ?
B2 C1 B1 C2 -21.85(12) . . . . ?
P1 C1 B1 C2 83.34(15) . . . . ?
B2 C1 B1 C20 144.38(18) . . . . ?
P1 C1 B1 C20 -110.43(18) . . . . ?
P1 C1 B1 B2 105.19(14) . . . . ?
C20 B1 C2 C3 12.0(3) . . . . ?
C1 B1 C2 C3 177.43(15) . . . . ?
B2 B1 C2 C3 153.8(2) . . . . ?
C20 B1 C2 B2 -141.80(19) . . . . ?
C1 B1 C2 B2 23.64(12) . . . . ?
C3 C2 B2 C30 5.1(4) . . . . ?
B1 C2 B2 C30 154.4(2) . . . . ?
C3 C2 B2 C1 -172.42(19) . . . . ?
B1 C2 B2 C1 -23.05(12) . . . . ?
C3 C2 B2 B1 -149.4(2) . . . . ?
B1 C1 B2 C2 21.86(12) . . . . ?
P1 C1 B2 C2 -97.03(13) . . . . ?
B1 C1 B2 C30 -156.07(17) . . . . ?
P1 C1 B2 C30 85.04(17) . . . . ?
P1 C1 B2 B1 -118.89(13) . . . . ?
B2 C2 C3 C4 -177.47(19) . . . . ?
B1 C2 C3 C4 44.9(2) . . . . ?
B2 C2 C3 C8 4.7(3) . . . . ?
B1 C2 C3 C8 -132.95(19) . . . . ?
C8 C3 C4 C5 1.2(3) . . . . ?
C2 C3 C4 C5 -176.82(17) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 C7 -1.6(3) . . . . ?
C4 C5 C6 C9 176.7(2) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C9 C6 C7 C8 -177.8(2) . . . . ?
C6 C7 C8 C3 1.5(3) . . . . ?
C4 C3 C8 C7 -2.2(3) . . . . ?
C2 C3 C8 C7 175.69(16) . . . . ?
C2 B1 C20 C21 -114.7(2) . . . . ?
C1 B1 C20 C21 83.6(2) . . . . ?
B2 B1 C20 C21 167.1(2) . . . . ?
C2 B1 C20 C25 61.6(3) . . . . ?
C1 B1 C20 C25 -100.1(2) . . . . ?
B2 B1 C20 C25 -16.7(4) . . . . ?
C25 C20 C21 C22 3.6(3) . . . . ?
B1 C20 C21 C22 -179.97(19) . . . . ?
C25 C20 C21 C26 -176.4(2) . . . . ?
B1 C20 C21 C26 0.0(3) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C26 C21 C22 C23 179.8(2) . . . . ?
C21 C22 C23 C24 -2.7(4) . . . . ?
C21 C22 C23 C27 177.3(3) . . . . ?
C22 C23 C24 C25 2.0(4) . . . . ?
C27 C23 C24 C25 -178.0(2) . . . . ?
C23 C24 C25 C20 1.4(3) . . . . ?
C23 C24 C25 C28 -175.9(3) . . . . ?
C21 C20 C25 C24 -4.2(3) . . . . ?
B1 C20 C25 C24 179.41(18) . . . . ?
C21 C20 C25 C28 173.1(2) . . . . ?
B1 C20 C25 C28 -3.3(3) . . . . ?
C2 B2 C30 C35 -123.7(2) . . . . ?
C1 B2 C30 C35 53.3(2) . . . . ?
B1 B2 C30 C35 -22.4(5) . . . . ?
C2 B2 C30 C31 60.9(3) . . . . ?
C1 B2 C30 C31 -122.11(17) . . . . ?
B1 B2 C30 C31 162.2(4) . . . . ?
C35 C30 C31 C32 -1.5(3) . . . . ?
B2 C30 C31 C32 174.21(16) . . . . ?
C35 C30 C31 C36 -179.9(2) . . . . ?
B2 C30 C31 C36 -4.2(3) . . . . ?
C30 C31 C32 C33 0.7(3) . . . . ?
C36 C31 C32 C33 179.1(2) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C31 C32 C33 C38 179.4(2) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C38 C33 C34 C35 -179.32(18) . . . . ?
C33 C34 C35 C30 -0.7(3) . . . . ?
C33 C34 C35 C37 178.06(19) . . . . ?
C31 C30 C35 C34 1.5(2) . . . . ?
B2 C30 C35 C34 -173.98(16) . . . . ?
C31 C30 C35 C37 -177.27(19) . . . . ?
B2 C30 C35 C37 7.2(3) . . . . ?

_refine_diff_density_max         0.287
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.040



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_AnRe197_ref2_a
_database_code_depnum_ccdc_archive 'CCDC 2076365'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_AnRe197_ref2_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          6 Report
RESPONSE: Reflection affected by beamstop
;
_audit_creation_method           'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        5-Ph
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H46 B2 Fe N4'
_chemical_formula_sum            'C36 H46 B2 Fe N4'
_chemical_formula_weight         612.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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 1 21/n 1'
_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                   11.39750(6)
_cell_length_b                   19.08180(12)
_cell_length_c                   29.38682(19)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.9480(5)
_cell_angle_gamma                90.0
_cell_volume                     6390.31(7)
_cell_formula_units_Z            8.00
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    33513
_cell_measurement_theta_min      2.7980
_cell_measurement_theta_max      77.1500
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             2608.000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    4.011
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            69280
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.3154
_diffrn_reflns_theta_max         77.4808
_diffrn_reflns_theta_full        74.3338
_diffrn_measured_fraction_theta_max 0.9857
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13410
_reflns_number_gt                11806
_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       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'


_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0607P)²+2.9745P] 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         13410
_refine_ls_number_parameters     791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
C1_1 C 0.11057(16) 0.80540(9) 0.51876(6) 0.0226(4) Uani 1 1 d . . . . .
H1A_1 H 0.142525 0.849595 0.514048 0.027 Uiso 1 1 calc R U . . .
C2_1 C 0.00384(16) 0.79334(9) 0.50050(6) 0.0217(3) Uani 1 1 d . . . . .
C3_1 C -0.05520(16) 0.84411(10) 0.46886(6) 0.0240(4) Uani 1 1 d . . . . .
C4_1 C -0.03041(18) 0.91609(10) 0.46899(7) 0.0291(4) Uani 1 1 d . . . . .
H4_1 H 0.026151 0.933305 0.489235 0.035 Uiso 1 1 calc R U . . .
C5_1 C -0.0879(2) 0.96246(11) 0.43976(7) 0.0345(4) Uani 1 1 d . . . . .
H5_1 H -0.068917 1.009858 0.440580 0.041 Uiso 1 1 calc R U . . .
C6_1 C -0.17319(19) 0.93861(11) 0.40939(7) 0.0335(4) Uani 1 1 d . . . . .
H6_1 H -0.212755 0.969771 0.390247 0.040 Uiso 1 1 calc R U . . .
C7_1 C -0.19860(17) 0.86783(11) 0.40797(7) 0.0298(4) Uani 1 1 d . . . . .
H7_1 H -0.254743 0.851005 0.387412 0.036 Uiso 1 1 calc R U . . .
C8_1 C -0.14046(16) 0.82169(10) 0.43721(6) 0.0251(4) Uani 1 1 d . . . . .
H8_1 H -0.158829 0.774254 0.435692 0.030 Uiso 1 1 calc R U . . .
C20_1 C 0.09945(15) 0.69659(9) 0.57336(6) 0.0217(3) Uani 1 1 d . . . . .
C21_1 C -0.06973(16) 0.64207(10) 0.58613(6) 0.0251(4) Uani 1 1 d . . . . .
H21_1 H -0.147881 0.628541 0.583205 0.030 Uiso 1 1 calc R U . . .
C22_1 C 0.00790(16) 0.61858(10) 0.61759(6) 0.0261(4) Uani 1 1 d . . . . .
H22_1 H -0.006475 0.586327 0.640563 0.031 Uiso 1 1 calc R U . . .
C23_1 C 0.27129(16) 0.79383(10) 0.58588(6) 0.0249(4) Uani 1 1 d . . . . .
H23_1 H 0.317643 0.759856 0.603570 0.030 Uiso 1 1 calc R U . . .
C24_1 C 0.19573(18) 0.83585(11) 0.61898(7) 0.0326(4) Uani 1 1 d . . . . .
H24A_1 H 0.245601 0.858884 0.640965 0.049 Uiso 1 1 calc R U . . .
H24B_1 H 0.143383 0.804683 0.634317 0.049 Uiso 1 1 calc R U . . .
H24C_1 H 0.150969 0.870239 0.602348 0.049 Uiso 1 1 calc R U . . .
C25_1 C 0.35612(17) 0.84450(11) 0.56293(7) 0.0314(4) Uani 1 1 d . . . . .
H25A_1 H 0.410649 0.862635 0.585216 0.047 Uiso 1 1 calc R U . . .
H25B_1 H 0.312647 0.882492 0.549441 0.047 Uiso 1 1 calc R U . . .
H25C_1 H 0.398214 0.820131 0.539739 0.047 Uiso 1 1 calc R U . . .
C26_1 C 0.22649(16) 0.63241(11) 0.63119(7) 0.0272(4) Uani 1 1 d . . . . .
H26_1 H 0.289494 0.649179 0.611676 0.033 Uiso 1 1 calc R U . . .
C27_1 C 0.23689(19) 0.55286(11) 0.63426(7) 0.0347(5) Uani 1 1 d . . . . .
H27A_1 H 0.316644 0.540327 0.641447 0.052 Uiso 1 1 calc R U . . .
H27B_1 H 0.214062 0.532388 0.605621 0.052 Uiso 1 1 calc R U . . .
H27C_1 H 0.186518 0.535788 0.657663 0.052 Uiso 1 1 calc R U . . .
C28_1 C 0.24280(18) 0.66669(13) 0.67731(7) 0.0335(4) Uani 1 1 d . . . . .
H28A_1 H 0.317800 0.653729 0.690050 0.050 Uiso 1 1 calc R U . . .
H28B_1 H 0.181840 0.651392 0.697157 0.050 Uiso 1 1 calc R U . . .
H28C_1 H 0.239092 0.716691 0.673964 0.050 Uiso 1 1 calc R U . . .
C30_1 C -0.19679(15) 0.72174(9) 0.51462(6) 0.0221(3) Uani 1 1 d . . . . .
C31_1 C -0.36980(16) 0.75801(11) 0.54106(7) 0.0284(4) Uani 1 1 d . . . . .
H31_1 H -0.424938 0.782258 0.557919 0.034 Uiso 1 1 calc R U . . .
C32_1 C -0.39286(16) 0.70967(11) 0.50918(7) 0.0273(4) Uani 1 1 d . . . . .
H32_1 H -0.466564 0.694042 0.499672 0.033 Uiso 1 1 calc R U . . .
C33_1 C -0.19142(17) 0.81521(10) 0.57620(7) 0.0285(4) Uani 1 1 d . . . . .
H33_1 H -0.106488 0.812204 0.571881 0.034 Uiso 1 1 calc R U . . .
C34_1 C -0.2173(2) 0.79533(12) 0.62509(7) 0.0355(5) Uani 1 1 d . . . . .
H34A_1 H -0.173576 0.825268 0.645429 0.053 Uiso 1 1 calc R U . . .
H34B_1 H -0.194919 0.747458 0.630306 0.053 Uiso 1 1 calc R U . . .
H34C_1 H -0.299650 0.800711 0.630432 0.053 Uiso 1 1 calc R U . . .
C35_1 C -0.2308(2) 0.88959(12) 0.56514(8) 0.0399(5) Uani 1 1 d . . . . .
H35A_1 H -0.189129 0.922001 0.584476 0.060 Uiso 1 1 calc R U . . .
H35B_1 H -0.313503 0.893848 0.570063 0.060 Uiso 1 1 calc R U . . .
H35C_1 H -0.214440 0.899848 0.533890 0.060 Uiso 1 1 calc R U . . .
C36_1 C -0.27385(16) 0.63159(10) 0.45844(6) 0.0252(4) Uani 1 1 d . . . . .
H36_1 H -0.190956 0.627691 0.450474 0.030 Uiso 1 1 calc R U . . .
C37_1 C -0.34369(18) 0.65022(12) 0.41559(7) 0.0330(4) Uani 1 1 d . . . . .
H37A_1 H -0.329490 0.615800 0.392501 0.049 Uiso 1 1 calc R U . . .
H37B_1 H -0.319827 0.695507 0.404936 0.049 Uiso 1 1 calc R U . . .
H37C_1 H -0.425831 0.651113 0.422284 0.049 Uiso 1 1 calc R U . . .
C38_1 C -0.3122(2) 0.56234(11) 0.47899(8) 0.0361(5) Uani 1 1 d . . . . .
H38A_1 H -0.304273 0.525699 0.456861 0.054 Uiso 1 1 calc R U . . .
H38B_1 H -0.392622 0.565640 0.487906 0.054 Uiso 1 1 calc R U . . .
H38C_1 H -0.263784 0.551929 0.505174 0.054 Uiso 1 1 calc R U . . .
C40_1 C -0.00273(14) 0.66063(10) 0.47374(6) 0.0213(3) Uani 1 1 d . . . . .
C41_1 C 0.02417(15) 0.58796(10) 0.48116(6) 0.0228(4) Uani 1 1 d . . . . .
H41A_1 H 0.011799 0.563713 0.508113 0.027 Uiso 1 1 calc R U . . .
C42_1 C 0.07269(15) 0.55854(10) 0.44103(7) 0.0242(4) Uani 1 1 d . . . . .
H42A_1 H 0.096526 0.512333 0.437217 0.029 Uiso 1 1 calc R U . . .
C43_1 C 0.07801(15) 0.61281(10) 0.40782(6) 0.0243(4) Uani 1 1 d . . . . .
H43A_1 H 0.105564 0.608441 0.378341 0.029 Uiso 1 1 calc R U . . .
C44_1 C 0.03336(15) 0.67504(10) 0.42805(6) 0.0223(3) Uani 1 1 d . . . . .
H44A_1 H 0.028328 0.718485 0.413809 0.027 Uiso 1 1 calc R U . . .
C45_1 C 0.26214(15) 0.70298(9) 0.51181(6) 0.0214(3) Uani 1 1 d . . . . .
C46_1 C 0.29852(15) 0.63100(10) 0.51538(6) 0.0223(3) Uani 1 1 d . . . . .
H46A_1 H 0.292847 0.603649 0.541446 0.027 Uiso 1 1 calc R U . . .
C47_1 C 0.34465(15) 0.60759(10) 0.47310(6) 0.0240(4) Uani 1 1 d . . . . .
H47A_1 H 0.373470 0.563063 0.466898 0.029 Uiso 1 1 calc R U . . .
C48_1 C 0.33833(15) 0.66522(10) 0.44212(6) 0.0240(4) Uani 1 1 d . . . . .
H48A_1 H 0.362606 0.665232 0.412057 0.029 Uiso 1 1 calc R U . . .
C49_1 C 0.28775(15) 0.72285(10) 0.46589(6) 0.0222(4) Uani 1 1 d . . . . .
H49A_1 H 0.273481 0.766890 0.453419 0.027 Uiso 1 1 calc R U . . .
B1_1 B 0.18975(17) 0.75022(11) 0.54841(7) 0.0220(4) Uani 1 1 d . . . . .
B2_1 B -0.05276(17) 0.71674(11) 0.51000(7) 0.0213(4) Uani 1 1 d . . . . .
N1_1 N -0.01254(13) 0.69001(8) 0.55886(5) 0.0211(3) Uani 1 1 d . . . . .
N2_1 N 0.11348(13) 0.65181(8) 0.60910(5) 0.0237(3) Uani 1 1 d . . . . .
N3_1 N -0.24980(13) 0.76543(8) 0.54443(5) 0.0243(3) Uani 1 1 d . . . . .
N4_1 N -0.28504(13) 0.68732(8) 0.49302(5) 0.0230(3) Uani 1 1 d . . . . .
Fe1_1 Fe 0.17481(2) 0.64014(2) 0.46420(2) 0.01917(7) Uani 1 1 d . . . . .
C1_2 C 0.83599(15) 0.58343(9) 0.74881(6) 0.0225(4) Uani 1 1 d . . . . .
H1A_2 H 0.868229 0.557814 0.725169 0.027 Uiso 1 1 calc R U . . .
C2_2 C 0.72576(15) 0.60694(9) 0.74196(6) 0.0206(3) Uani 1 1 d . . . . .
C3_2 C 0.66914(15) 0.59822(10) 0.69621(6) 0.0229(4) Uani 1 1 d . . . . .
C4_2 C 0.69593(17) 0.54052(11) 0.66838(7) 0.0290(4) Uani 1 1 d . . . . .
H4_2 H 0.746702 0.506192 0.679529 0.035 Uiso 1 1 calc R U . . .
C5_2 C 0.64876(19) 0.53341(12) 0.62483(7) 0.0350(5) Uani 1 1 d . . . . .
H5_2 H 0.668392 0.494786 0.607220 0.042 Uiso 1 1 calc R U . . .
C6_2 C 0.57273(19) 0.58345(13) 0.60748(7) 0.0360(5) Uani 1 1 d . . . . .
H6_2 H 0.541674 0.579007 0.578158 0.043 Uiso 1 1 calc R U . . .
C7_2 C 0.54321(17) 0.64046(12) 0.63432(7) 0.0318(4) Uani 1 1 d . . . . .
H7_2 H 0.492144 0.674435 0.622916 0.038 Uiso 1 1 calc R U . . .
C8_2 C 0.58966(16) 0.64703(10) 0.67823(7) 0.0257(4) Uani 1 1 d . . . . .
H8_2 H 0.567216 0.684863 0.696045 0.031 Uiso 1 1 calc R U . . .
C20_2 C 0.83029(15) 0.60190(9) 0.83639(6) 0.0201(3) Uani 1 1 d . . . . .
C21_2 C 0.66206(15) 0.61917(9) 0.87228(6) 0.0227(4) Uani 1 1 d . . . . .
H21_2 H 0.583415 0.628883 0.877402 0.027 Uiso 1 1 calc R U . . .
C22_2 C 0.74379(16) 0.60428(10) 0.90438(6) 0.0242(4) Uani 1 1 d . . . . .
H22_2 H 0.732203 0.601226 0.935571 0.029 Uiso 1 1 calc R U . . .
C23_2 C 1.00809(16) 0.52654(9) 0.79890(7) 0.0243(4) Uani 1 1 d . . . . .
H23_2 H 1.062434 0.535856 0.824376 0.029 Uiso 1 1 calc R U . . .
C24_2 C 0.94069(18) 0.45863(10) 0.80925(8) 0.0332(4) Uani 1 1 d . . . . .
H24A_2 H 0.995376 0.422276 0.817367 0.050 Uiso 1 1 calc R U . . .
H24B_2 H 0.896096 0.444636 0.782778 0.050 Uiso 1 1 calc R U . . .
H24C_2 H 0.888578 0.466619 0.834048 0.050 Uiso 1 1 calc R U . . .
C25_2 C 1.08068(16) 0.51432(10) 0.75591(7) 0.0280(4) Uani 1 1 d . . . . .
H25A_2 H 1.139695 0.479555 0.762111 0.042 Uiso 1 1 calc R U . . .
H25B_2 H 1.117595 0.557383 0.747191 0.042 Uiso 1 1 calc R U . . .
H25C_2 H 1.030016 0.498394 0.731622 0.042 Uiso 1 1 calc R U . . .
C26_2 C 0.96471(16) 0.58606(10) 0.90516(7) 0.0259(4) Uani 1 1 d . . . . .
H26_2 H 1.025553 0.589871 0.882111 0.031 Uiso 1 1 calc R U . . .
C27_2 C 0.9767(2) 0.51492(12) 0.92770(9) 0.0394(5) Uani 1 1 d . . . . .
H27A_2 H 0.972344 0.478899 0.904925 0.059 Uiso 1 1 calc R U . . .
H27B_2 H 0.914362 0.508641 0.948906 0.059 Uiso 1 1 calc R U . . .
H27C_2 H 1.050856 0.512148 0.943543 0.059 Uiso 1 1 calc R U . . .
C28_2 C 0.98505(17) 0.64403(11) 0.93996(7) 0.0308(4) Uani 1 1 d . . . . .
H28A_2 H 0.973291 0.688766 0.925654 0.046 Uiso 1 1 calc R U . . .
H28B_2 H 1.063893 0.641130 0.951820 0.046 Uiso 1 1 calc R U . . .
H28C_2 H 0.930802 0.638767 0.964372 0.046 Uiso 1 1 calc R U . . .
C30_2 C 0.52362(15) 0.64234(9) 0.78520(6) 0.0198(3) Uani 1 1 d . . . . .
C31_2 C 0.34798(15) 0.58920(10) 0.78780(6) 0.0241(4) Uani 1 1 d . . . . .
H31_2 H 0.291439 0.554086 0.788458 0.029 Uiso 1 1 calc R U . . .
C32_2 C 0.32834(15) 0.65830(10) 0.78948(6) 0.0231(4) Uani 1 1 d . . . . .
H32_2 H 0.255632 0.680170 0.791228 0.028 Uiso 1 1 calc R U . . .
C33_2 C 0.52122(16) 0.50939(9) 0.77969(7) 0.0239(4) Uani 1 1 d . . . . .
H33_2 H 0.605424 0.515463 0.774714 0.029 Uiso 1 1 calc R U . . .
C34_2 C 0.50587(18) 0.46659(11) 0.82277(7) 0.0317(4) Uani 1 1 d . . . . .
H34A_2 H 0.543491 0.421920 0.819384 0.048 Uiso 1 1 calc R U . . .
H34B_2 H 0.423762 0.459702 0.828007 0.048 Uiso 1 1 calc R U . . .
H34C_2 H 0.540665 0.491091 0.848128 0.048 Uiso 1 1 calc R U . . .
C35_2 C 0.46757(17) 0.47348(10) 0.73802(7) 0.0294(4) Uani 1 1 d . . . . .
H35A_2 H 0.509025 0.430695 0.732215 0.044 Uiso 1 1 calc R U . . .
H35B_2 H 0.473331 0.503909 0.712133 0.044 Uiso 1 1 calc R U . . .
H35C_2 H 0.386541 0.463209 0.743429 0.044 Uiso 1 1 calc R U . . .
C36_2 C 0.44739(16) 0.76854(10) 0.78883(7) 0.0283(4) Uani 1 1 d . . . . .
H36_2 H 0.530005 0.780794 0.794083 0.034 Uiso 1 1 calc R U . . .
C37_2 C 0.4076(2) 0.79903(11) 0.74355(8) 0.0451(6) Uani 1 1 d . . . . .
H37A_2 H 0.415674 0.849094 0.744358 0.068 Uiso 1 1 calc R U . . .
H37B_2 H 0.326933 0.786989 0.737844 0.068 Uiso 1 1 calc R U . . .
H37C_2 H 0.455069 0.780321 0.719746 0.068 Uiso 1 1 calc R U . . .
C38_2 C 0.37581(18) 0.79873(11) 0.82721(7) 0.0339(4) Uani 1 1 d . . . . .
H38A_2 H 0.391855 0.847928 0.830102 0.051 Uiso 1 1 calc R U . . .
H38B_2 H 0.396455 0.775431 0.855163 0.051 Uiso 1 1 calc R U . . .
H38C_2 H 0.293803 0.791931 0.820646 0.051 Uiso 1 1 calc R U . . .
C40_2 C 0.71274(14) 0.73123(9) 0.78402(6) 0.0196(3) Uani 1 1 d . . . . .
C41_2 C 0.73601(15) 0.77515(9) 0.74550(6) 0.0220(3) Uani 1 1 d . . . . .
H41A_2 H 0.725502 0.762032 0.715226 0.026 Uiso 1 1 calc R U . . .
C42_2 C 0.77752(15) 0.84170(10) 0.76053(7) 0.0244(4) Uani 1 1 d . . . . .
H42A_2 H 0.797764 0.879173 0.742011 0.029 Uiso 1 1 calc R U . . .
C43_2 C 0.78256(15) 0.84071(9) 0.80895(7) 0.0239(4) Uani 1 1 d . . . . .
H43A_2 H 0.806837 0.877309 0.827761 0.029 Uiso 1 1 calc R U . . .
C44_2 C 0.74353(15) 0.77325(9) 0.82340(6) 0.0220(4) Uani 1 1 d . . . . .
H44A_2 H 0.738661 0.758617 0.853492 0.026 Uiso 1 1 calc R U . . .
C45_2 C 0.98311(14) 0.67052(9) 0.78706(6) 0.0219(3) Uani 1 1 d . . . . .
C46_2 C 0.99959(15) 0.70596(10) 0.74436(7) 0.0238(4) Uani 1 1 d . . . . .
H46A_2 H 0.982658 0.686931 0.715863 0.029 Uiso 1 1 calc R U . . .
C47_2 C 1.04574(15) 0.77459(10) 0.75216(7) 0.0261(4) Uani 1 1 d . . . . .
H47A_2 H 1.064355 0.807369 0.730004 0.031 Uiso 1 1 calc R U . . .
C48_2 C 1.05799(15) 0.78358(10) 0.80006(7) 0.0260(4) Uani 1 1 d . . . . .
H48A_2 H 1.085452 0.823479 0.814964 0.031 Uiso 1 1 calc R U . . .
C49_2 C 1.02045(15) 0.72018(9) 0.82107(7) 0.0236(4) Uani 1 1 d . . . . .
H49A_2 H 1.020185 0.712168 0.852288 0.028 Uiso 1 1 calc R U . . .
B1_2 B 0.91860(17) 0.59464(11) 0.79334(7) 0.0219(4) Uani 1 1 d . . . . .
B2_2 B 0.66819(17) 0.65074(10) 0.78374(7) 0.0201(4) Uani 1 1 d . . . . .
N1_2 N 0.71543(12) 0.61753(8) 0.83017(5) 0.0197(3) Uani 1 1 d . . . . .
N2_2 N 0.84888(13) 0.59433(8) 0.88196(5) 0.0224(3) Uani 1 1 d . . . . .
N3_2 N 0.46763(12) 0.57970(8) 0.78490(5) 0.0213(3) Uani 1 1 d . . . . .
N4_2 N 0.43653(12) 0.69110(8) 0.78813(5) 0.0213(3) Uani 1 1 d . . . . .
Fe1_2 Fe 0.88705(2) 0.76322(2) 0.78296(2) 0.01876(7) 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
C1_1 C2_1 1.341(3) . ?
C1_1 B1_1 1.630(3) . ?
C1_1 H1A_1 0.9300 . ?
C2_1 C3_1 1.495(3) . ?
C2_1 B2_1 1.624(3) . ?
C3_1 C8_1 1.401(3) . ?
C3_1 C4_1 1.402(3) . ?
C4_1 C5_1 1.390(3) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.386(3) . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.382(3) . ?
C6_1 H6_1 0.9300 . ?
C7_1 C8_1 1.390(3) . ?
C7_1 H7_1 0.9300 . ?
C8_1 H8_1 0.9300 . ?
C20_1 N1_1 1.345(2) . ?
C20_1 N2_1 1.361(2) . ?
C20_1 B1_1 1.634(3) . ?
C21_1 C22_1 1.346(3) . ?
C21_1 N1_1 1.386(2) . ?
C21_1 H21_1 0.9300 . ?
C22_1 N2_1 1.387(2) . ?
C22_1 H22_1 0.9300 . ?
C23_1 C25_1 1.532(3) . ?
C23_1 C24_1 1.536(3) . ?
C23_1 B1_1 1.654(3) . ?
C23_1 H23_1 0.9800 . ?
C24_1 H24A_1 0.9600 . ?
C24_1 H24B_1 0.9600 . ?
C24_1 H24C_1 0.9600 . ?
C25_1 H25A_1 0.9600 . ?
C25_1 H25B_1 0.9600 . ?
C25_1 H25C_1 0.9600 . ?
C26_1 N2_1 1.480(2) . ?
C26_1 C28_1 1.513(3) . ?
C26_1 C27_1 1.525(3) . ?
C26_1 H26_1 0.9800 . ?
C27_1 H27A_1 0.9600 . ?
C27_1 H27B_1 0.9600 . ?
C27_1 H27C_1 0.9600 . ?
C28_1 H28A_1 0.9600 . ?
C28_1 H28B_1 0.9600 . ?
C28_1 H28C_1 0.9600 . ?
C30_1 N4_1 1.351(2) . ?
C30_1 N3_1 1.358(2) . ?
C30_1 B2_1 1.652(3) . ?
C31_1 C32_1 1.338(3) . ?
C31_1 N3_1 1.377(2) . ?
C31_1 H31_1 0.9300 . ?
C32_1 N4_1 1.392(2) . ?
C32_1 H32_1 0.9300 . ?
C33_1 N3_1 1.482(2) . ?
C33_1 C34_1 1.520(3) . ?
C33_1 C35_1 1.522(3) . ?
C33_1 H33_1 0.9800 . ?
C34_1 H34A_1 0.9600 . ?
C34_1 H34B_1 0.9600 . ?
C34_1 H34C_1 0.9600 . ?
C35_1 H35A_1 0.9600 . ?
C35_1 H35B_1 0.9600 . ?
C35_1 H35C_1 0.9600 . ?
C36_1 N4_1 1.478(2) . ?
C36_1 C38_1 1.520(3) . ?
C36_1 C37_1 1.521(3) . ?
C36_1 H36_1 0.9800 . ?
C37_1 H37A_1 0.9600 . ?
C37_1 H37B_1 0.9600 . ?
C37_1 H37C_1 0.9600 . ?
C38_1 H38A_1 0.9600 . ?
C38_1 H38B_1 0.9600 . ?
C38_1 H38C_1 0.9600 . ?
C40_1 C41_1 1.436(3) . ?
C40_1 C44_1 1.437(2) . ?
C40_1 B2_1 1.621(3) . ?
C40_1 Fe1_1 2.0844(17) . ?
C41_1 C42_1 1.426(3) . ?
C41_1 Fe1_1 2.0533(17) . ?
C41_1 H41A_1 0.9300 . ?
C42_1 C43_1 1.425(3) . ?
C42_1 Fe1_1 2.0535(18) . ?
C42_1 H42A_1 0.9300 . ?
C43_1 C44_1 1.426(3) . ?
C43_1 Fe1_1 2.0432(18) . ?
C43_1 H43A_1 0.9300 . ?
C44_1 Fe1_1 2.0285(17) . ?
C44_1 H44A_1 0.9300 . ?
C45_1 C49_1 1.436(2) . ?
C45_1 C46_1 1.438(3) . ?
C45_1 B1_1 1.637(3) . ?
C45_1 Fe1_1 2.0831(18) . ?
C46_1 C47_1 1.429(2) . ?
C46_1 Fe1_1 2.0519(18) . ?
C46_1 H46A_1 0.9300 . ?
C47_1 C48_1 1.429(3) . ?
C47_1 Fe1_1 2.0456(17) . ?
C47_1 H47A_1 0.9300 . ?
C48_1 C49_1 1.429(3) . ?
C48_1 Fe1_1 2.0405(17) . ?
C48_1 H48A_1 0.9300 . ?
C49_1 Fe1_1 2.0368(17) . ?
C49_1 H49A_1 0.9300 . ?
B2_1 N1_1 1.584(2) . ?
C1_2 C2_2 1.346(2) . ?
C1_2 B1_2 1.614(3) . ?
C1_2 H1A_2 0.9300 . ?
C2_2 C3_2 1.491(2) . ?
C2_2 B2_2 1.632(3) . ?
C3_2 C8_2 1.397(3) . ?
C3_2 C4_2 1.408(3) . ?
C4_2 C5_2 1.387(3) . ?
C4_2 H4_2 0.9300 . ?
C5_2 C6_2 1.381(3) . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.388(3) . ?
C6_2 H6_2 0.9300 . ?
C7_2 C8_2 1.392(3) . ?
C7_2 H7_2 0.9300 . ?
C8_2 H8_2 0.9300 . ?
C20_2 N1_2 1.352(2) . ?
C20_2 N2_2 1.360(2) . ?
C20_2 B1_2 1.636(3) . ?
C21_2 C22_2 1.345(3) . ?
C21_2 N1_2 1.388(2) . ?
C21_2 H21_2 0.9300 . ?
C22_2 N2_2 1.390(2) . ?
C22_2 H22_2 0.9300 . ?
C23_2 C25_2 1.539(3) . ?
C23_2 C24_2 1.539(3) . ?
C23_2 B1_2 1.658(3) . ?
C23_2 H23_2 0.9800 . ?
C24_2 H24A_2 0.9600 . ?
C24_2 H24B_2 0.9600 . ?
C24_2 H24C_2 0.9600 . ?
C25_2 H25A_2 0.9600 . ?
C25_2 H25B_2 0.9600 . ?
C25_2 H25C_2 0.9600 . ?
C26_2 N2_2 1.484(2) . ?
C26_2 C27_2 1.516(3) . ?
C26_2 C28_2 1.522(3) . ?
C26_2 H26_2 0.9800 . ?
C27_2 H27A_2 0.9600 . ?
C27_2 H27B_2 0.9600 . ?
C27_2 H27C_2 0.9600 . ?
C28_2 H28A_2 0.9600 . ?
C28_2 H28B_2 0.9600 . ?
C28_2 H28C_2 0.9600 . ?
C30_2 N3_2 1.355(2) . ?
C30_2 N4_2 1.364(2) . ?
C30_2 B2_2 1.657(2) . ?
C31_2 C32_2 1.338(3) . ?
C31_2 N3_2 1.380(2) . ?
C31_2 H31_2 0.9300 . ?
C32_2 N4_2 1.384(2) . ?
C32_2 H32_2 0.9300 . ?
C33_2 N3_2 1.483(2) . ?
C33_2 C34_2 1.519(3) . ?
C33_2 C35_2 1.523(3) . ?
C33_2 H33_2 0.9800 . ?
C34_2 H34A_2 0.9600 . ?
C34_2 H34B_2 0.9600 . ?
C34_2 H34C_2 0.9600 . ?
C35_2 H35A_2 0.9600 . ?
C35_2 H35B_2 0.9600 . ?
C35_2 H35C_2 0.9600 . ?
C36_2 N4_2 1.483(2) . ?
C36_2 C37_2 1.515(3) . ?
C36_2 C38_2 1.516(3) . ?
C36_2 H36_2 0.9800 . ?
C37_2 H37A_2 0.9600 . ?
C37_2 H37B_2 0.9600 . ?
C37_2 H37C_2 0.9600 . ?
C38_2 H38A_2 0.9600 . ?
C38_2 H38B_2 0.9600 . ?
C38_2 H38C_2 0.9600 . ?
C40_2 C41_2 1.437(2) . ?
C40_2 C44_2 1.446(2) . ?
C40_2 B2_2 1.618(3) . ?
C40_2 Fe1_2 2.0791(16) . ?
C41_2 C42_2 1.423(3) . ?
C41_2 Fe1_2 2.0407(18) . ?
C41_2 H41A_2 0.9300 . ?
C42_2 C43_2 1.423(3) . ?
C42_2 Fe1_2 2.0513(18) . ?
C42_2 H42A_2 0.9300 . ?
C43_2 C44_2 1.429(3) . ?
C43_2 Fe1_2 2.0537(17) . ?
C43_2 H43A_2 0.9300 . ?
C44_2 Fe1_2 2.0466(17) . ?
C44_2 H44A_2 0.9300 . ?
C45_2 C49_2 1.437(3) . ?
C45_2 C46_2 1.440(3) . ?
C45_2 B1_2 1.636(3) . ?
C45_2 Fe1_2 2.0827(17) . ?
C46_2 C47_2 1.428(3) . ?
C46_2 Fe1_2 2.0432(17) . ?
C46_2 H46A_2 0.9300 . ?
C47_2 C48_2 1.423(3) . ?
C47_2 Fe1_2 2.0474(18) . ?
C47_2 H47A_2 0.9300 . ?
C48_2 C49_2 1.427(3) . ?
C48_2 Fe1_2 2.0413(18) . ?
C48_2 H48A_2 0.9300 . ?
C49_2 Fe1_2 2.0455(18) . ?
C49_2 H49A_2 0.9300 . ?
B2_2 N1_2 1.590(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 C1_1 B1_1 126.42(16) . . ?
C2_1 C1_1 H1A_1 116.8 . . ?
B1_1 C1_1 H1A_1 116.8 . . ?
C1_1 C2_1 C3_1 122.25(17) . . ?
C1_1 C2_1 B2_1 116.48(16) . . ?
C3_1 C2_1 B2_1 120.95(16) . . ?
C8_1 C3_1 C4_1 116.00(17) . . ?
C8_1 C3_1 C2_1 121.01(17) . . ?
C4_1 C3_1 C2_1 122.99(17) . . ?
C5_1 C4_1 C3_1 121.95(19) . . ?
C5_1 C4_1 H4_1 119.0 . . ?
C3_1 C4_1 H4_1 119.0 . . ?
C6_1 C5_1 C4_1 120.5(2) . . ?
C6_1 C5_1 H5_1 119.8 . . ?
C4_1 C5_1 H5_1 119.8 . . ?
C7_1 C6_1 C5_1 119.00(19) . . ?
C7_1 C6_1 H6_1 120.5 . . ?
C5_1 C6_1 H6_1 120.5 . . ?
C6_1 C7_1 C8_1 120.19(19) . . ?
C6_1 C7_1 H7_1 119.9 . . ?
C8_1 C7_1 H7_1 119.9 . . ?
C7_1 C8_1 C3_1 122.35(18) . . ?
C7_1 C8_1 H8_1 118.8 . . ?
C3_1 C8_1 H8_1 118.8 . . ?
N1_1 C20_1 N2_1 106.54(15) . . ?
N1_1 C20_1 B1_1 121.20(16) . . ?
N2_1 C20_1 B1_1 132.26(16) . . ?
C22_1 C21_1 N1_1 107.87(16) . . ?
C22_1 C21_1 H21_1 126.1 . . ?
N1_1 C21_1 H21_1 126.1 . . ?
C21_1 C22_1 N2_1 106.66(16) . . ?
C21_1 C22_1 H22_1 126.7 . . ?
N2_1 C22_1 H22_1 126.7 . . ?
C25_1 C23_1 C24_1 108.30(16) . . ?
C25_1 C23_1 B1_1 112.10(15) . . ?
C24_1 C23_1 B1_1 111.69(15) . . ?
C25_1 C23_1 H23_1 108.2 . . ?
C24_1 C23_1 H23_1 108.2 . . ?
B1_1 C23_1 H23_1 108.2 . . ?
C23_1 C24_1 H24A_1 109.5 . . ?
C23_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C23_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
C23_1 C25_1 H25A_1 109.5 . . ?
C23_1 C25_1 H25B_1 109.5 . . ?
H25A_1 C25_1 H25B_1 109.5 . . ?
C23_1 C25_1 H25C_1 109.5 . . ?
H25A_1 C25_1 H25C_1 109.5 . . ?
H25B_1 C25_1 H25C_1 109.5 . . ?
N2_1 C26_1 C28_1 112.20(16) . . ?
N2_1 C26_1 C27_1 109.95(17) . . ?
C28_1 C26_1 C27_1 111.64(17) . . ?
N2_1 C26_1 H26_1 107.6 . . ?
C28_1 C26_1 H26_1 107.6 . . ?
C27_1 C26_1 H26_1 107.6 . . ?
C26_1 C27_1 H27A_1 109.5 . . ?
C26_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
C26_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
C26_1 C28_1 H28A_1 109.5 . . ?
C26_1 C28_1 H28B_1 109.5 . . ?
H28A_1 C28_1 H28B_1 109.5 . . ?
C26_1 C28_1 H28C_1 109.5 . . ?
H28A_1 C28_1 H28C_1 109.5 . . ?
H28B_1 C28_1 H28C_1 109.5 . . ?
N4_1 C30_1 N3_1 105.42(15) . . ?
N4_1 C30_1 B2_1 131.79(16) . . ?
N3_1 C30_1 B2_1 122.78(16) . . ?
C32_1 C31_1 N3_1 107.75(16) . . ?
C32_1 C31_1 H31_1 126.1 . . ?
N3_1 C31_1 H31_1 126.1 . . ?
C31_1 C32_1 N4_1 106.61(16) . . ?
C31_1 C32_1 H32_1 126.7 . . ?
N4_1 C32_1 H32_1 126.7 . . ?
N3_1 C33_1 C34_1 110.09(16) . . ?
N3_1 C33_1 C35_1 109.61(17) . . ?
C34_1 C33_1 C35_1 111.94(17) . . ?
N3_1 C33_1 H33_1 108.4 . . ?
C34_1 C33_1 H33_1 108.4 . . ?
C35_1 C33_1 H33_1 108.4 . . ?
C33_1 C34_1 H34A_1 109.5 . . ?
C33_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
C33_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C33_1 C35_1 H35A_1 109.5 . . ?
C33_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35B_1 109.5 . . ?
C33_1 C35_1 H35C_1 109.5 . . ?
H35A_1 C35_1 H35C_1 109.5 . . ?
H35B_1 C35_1 H35C_1 109.5 . . ?
N4_1 C36_1 C38_1 108.90(16) . . ?
N4_1 C36_1 C37_1 110.56(16) . . ?
C38_1 C36_1 C37_1 112.48(17) . . ?
N4_1 C36_1 H36_1 108.3 . . ?
C38_1 C36_1 H36_1 108.3 . . ?
C37_1 C36_1 H36_1 108.3 . . ?
C36_1 C37_1 H37A_1 109.5 . . ?
C36_1 C37_1 H37B_1 109.5 . . ?
H37A_1 C37_1 H37B_1 109.5 . . ?
C36_1 C37_1 H37C_1 109.5 . . ?
H37A_1 C37_1 H37C_1 109.5 . . ?
H37B_1 C37_1 H37C_1 109.5 . . ?
C36_1 C38_1 H38A_1 109.5 . . ?
C36_1 C38_1 H38B_1 109.5 . . ?
H38A_1 C38_1 H38B_1 109.5 . . ?
C36_1 C38_1 H38C_1 109.5 . . ?
H38A_1 C38_1 H38C_1 109.5 . . ?
H38B_1 C38_1 H38C_1 109.5 . . ?
C41_1 C40_1 C44_1 105.24(15) . . ?
C41_1 C40_1 B2_1 127.93(16) . . ?
C44_1 C40_1 B2_1 126.65(16) . . ?
C41_1 C40_1 Fe1_1 68.53(9) . . ?
C44_1 C40_1 Fe1_1 67.47(9) . . ?
B2_1 C40_1 Fe1_1 124.42(12) . . ?
C42_1 C41_1 C40_1 109.83(16) . . ?
C42_1 C41_1 Fe1_1 69.69(10) . . ?
C40_1 C41_1 Fe1_1 70.87(10) . . ?
C42_1 C41_1 H41A_1 125.1 . . ?
C40_1 C41_1 H41A_1 125.1 . . ?
Fe1_1 C41_1 H41A_1 126.0 . . ?
C43_1 C42_1 C41_1 107.57(16) . . ?
C43_1 C42_1 Fe1_1 69.26(10) . . ?
C41_1 C42_1 Fe1_1 69.67(10) . . ?
C43_1 C42_1 H42A_1 126.2 . . ?
C41_1 C42_1 H42A_1 126.2 . . ?
Fe1_1 C42_1 H42A_1 126.4 . . ?
C42_1 C43_1 C44_1 107.46(16) . . ?
C42_1 C43_1 Fe1_1 70.03(10) . . ?
C44_1 C43_1 Fe1_1 68.95(10) . . ?
C42_1 C43_1 H43A_1 126.3 . . ?
C44_1 C43_1 H43A_1 126.3 . . ?
Fe1_1 C43_1 H43A_1 126.3 . . ?
C43_1 C44_1 C40_1 109.87(16) . . ?
C43_1 C44_1 Fe1_1 70.06(10) . . ?
C40_1 C44_1 Fe1_1 71.65(10) . . ?
C43_1 C44_1 H44A_1 125.1 . . ?
C40_1 C44_1 H44A_1 125.1 . . ?
Fe1_1 C44_1 H44A_1 124.8 . . ?
C49_1 C45_1 C46_1 104.95(15) . . ?
C49_1 C45_1 B1_1 125.76(16) . . ?
C46_1 C45_1 B1_1 128.74(16) . . ?
C49_1 C45_1 Fe1_1 67.88(10) . . ?
C46_1 C45_1 Fe1_1 68.49(10) . . ?
B1_1 C45_1 Fe1_1 121.19(12) . . ?
C47_1 C46_1 C45_1 110.18(16) . . ?
C47_1 C46_1 Fe1_1 69.36(10) . . ?
C45_1 C46_1 Fe1_1 70.82(10) . . ?
C47_1 C46_1 H46A_1 124.9 . . ?
C45_1 C46_1 H46A_1 124.9 . . ?
Fe1_1 C46_1 H46A_1 126.5 . . ?
C46_1 C47_1 C48_1 107.34(16) . . ?
C46_1 C47_1 Fe1_1 69.83(10) . . ?
C48_1 C47_1 Fe1_1 69.34(10) . . ?
C46_1 C47_1 H47A_1 126.3 . . ?
C48_1 C47_1 H47A_1 126.3 . . ?
Fe1_1 C47_1 H47A_1 126.1 . . ?
C47_1 C48_1 C49_1 107.29(16) . . ?
C47_1 C48_1 Fe1_1 69.72(10) . . ?
C49_1 C48_1 Fe1_1 69.34(10) . . ?
C47_1 C48_1 H48A_1 126.4 . . ?
C49_1 C48_1 H48A_1 126.4 . . ?
Fe1_1 C48_1 H48A_1 126.1 . . ?
C48_1 C49_1 C45_1 110.24(16) . . ?
C48_1 C49_1 Fe1_1 69.62(10) . . ?
C45_1 C49_1 Fe1_1 71.34(10) . . ?
C48_1 C49_1 H49A_1 124.9 . . ?
C45_1 C49_1 H49A_1 124.9 . . ?
Fe1_1 C49_1 H49A_1 125.8 . . ?
C1_1 B1_1 C20_1 107.28(14) . . ?
C1_1 B1_1 C45_1 106.57(15) . . ?
C20_1 B1_1 C45_1 106.14(14) . . ?
C1_1 B1_1 C23_1 109.33(15) . . ?
C20_1 B1_1 C23_1 111.57(15) . . ?
C45_1 B1_1 C23_1 115.52(14) . . ?
N1_1 B2_1 C40_1 106.46(14) . . ?
N1_1 B2_1 C2_1 109.62(15) . . ?
C40_1 B2_1 C2_1 109.67(14) . . ?
N1_1 B2_1 C30_1 102.54(13) . . ?
C40_1 B2_1 C30_1 116.93(15) . . ?
C2_1 B2_1 C30_1 111.12(15) . . ?
C20_1 N1_1 C21_1 109.36(15) . . ?
C20_1 N1_1 B2_1 121.06(14) . . ?
C21_1 N1_1 B2_1 127.20(15) . . ?
C20_1 N2_1 C22_1 109.56(15) . . ?
C20_1 N2_1 C26_1 125.86(15) . . ?
C22_1 N2_1 C26_1 123.94(16) . . ?
C30_1 N3_1 C31_1 110.01(16) . . ?
C30_1 N3_1 C33_1 126.86(15) . . ?
C31_1 N3_1 C33_1 123.13(15) . . ?
C30_1 N4_1 C32_1 110.21(16) . . ?
C30_1 N4_1 C36_1 126.94(15) . . ?
C32_1 N4_1 C36_1 122.81(15) . . ?
C44_1 Fe1_1 C49_1 104.76(7) . . ?
C44_1 Fe1_1 C48_1 118.59(7) . . ?
C49_1 Fe1_1 C48_1 41.04(7) . . ?
C44_1 Fe1_1 C43_1 40.99(7) . . ?
C49_1 Fe1_1 C43_1 123.37(8) . . ?
C48_1 Fe1_1 C43_1 106.60(7) . . ?
C44_1 Fe1_1 C47_1 155.35(7) . . ?
C49_1 Fe1_1 C47_1 68.65(7) . . ?
C48_1 Fe1_1 C47_1 40.94(8) . . ?
C43_1 Fe1_1 C47_1 121.56(7) . . ?
C44_1 Fe1_1 C46_1 160.45(7) . . ?
C49_1 Fe1_1 C46_1 67.77(7) . . ?
C48_1 Fe1_1 C46_1 68.47(7) . . ?
C43_1 Fe1_1 C46_1 158.14(8) . . ?
C47_1 Fe1_1 C46_1 40.81(7) . . ?
C44_1 Fe1_1 C41_1 68.02(7) . . ?
C49_1 Fe1_1 C41_1 154.23(7) . . ?
C48_1 Fe1_1 C41_1 164.31(8) . . ?
C43_1 Fe1_1 C41_1 68.32(7) . . ?
C47_1 Fe1_1 C41_1 127.96(8) . . ?
C46_1 Fe1_1 C41_1 110.37(7) . . ?
C44_1 Fe1_1 C42_1 68.53(8) . . ?
C49_1 Fe1_1 C42_1 161.83(8) . . ?
C48_1 Fe1_1 C42_1 126.01(7) . . ?
C43_1 Fe1_1 C42_1 40.71(8) . . ?
C47_1 Fe1_1 C42_1 110.01(7) . . ?
C46_1 Fe1_1 C42_1 123.89(8) . . ?
C41_1 Fe1_1 C42_1 40.64(7) . . ?
C44_1 Fe1_1 C45_1 121.97(7) . . ?
C49_1 Fe1_1 C45_1 40.78(7) . . ?
C48_1 Fe1_1 C45_1 69.50(7) . . ?
C43_1 Fe1_1 C45_1 159.58(8) . . ?
C47_1 Fe1_1 C45_1 69.41(7) . . ?
C46_1 Fe1_1 C45_1 40.69(7) . . ?
C41_1 Fe1_1 C45_1 120.55(7) . . ?
C42_1 Fe1_1 C45_1 157.09(7) . . ?
C44_1 Fe1_1 C40_1 40.88(7) . . ?
C49_1 Fe1_1 C40_1 117.77(7) . . ?
C48_1 Fe1_1 C40_1 153.20(8) . . ?
C43_1 Fe1_1 C40_1 69.18(7) . . ?
C47_1 Fe1_1 C40_1 163.43(7) . . ?
C46_1 Fe1_1 C40_1 125.05(7) . . ?
C41_1 Fe1_1 C40_1 40.60(7) . . ?
C42_1 Fe1_1 C40_1 68.94(7) . . ?
C45_1 Fe1_1 C40_1 104.82(7) . . ?
C2_2 C1_2 B1_2 127.42(16) . . ?
C2_2 C1_2 H1A_2 116.3 . . ?
B1_2 C1_2 H1A_2 116.3 . . ?
C1_2 C2_2 C3_2 119.10(16) . . ?
C1_2 C2_2 B2_2 116.37(16) . . ?
C3_2 C2_2 B2_2 124.21(15) . . ?
C8_2 C3_2 C4_2 116.58(17) . . ?
C8_2 C3_2 C2_2 122.32(16) . . ?
C4_2 C3_2 C2_2 121.08(17) . . ?
C5_2 C4_2 C3_2 121.87(19) . . ?
C5_2 C4_2 H4_2 119.1 . . ?
C3_2 C4_2 H4_2 119.1 . . ?
C6_2 C5_2 C4_2 120.3(2) . . ?
C6_2 C5_2 H5_2 119.9 . . ?
C4_2 C5_2 H5_2 119.9 . . ?
C5_2 C6_2 C7_2 119.24(19) . . ?
C5_2 C6_2 H6_2 120.4 . . ?
C7_2 C6_2 H6_2 120.4 . . ?
C6_2 C7_2 C8_2 120.3(2) . . ?
C6_2 C7_2 H7_2 119.8 . . ?
C8_2 C7_2 H7_2 119.8 . . ?
C7_2 C8_2 C3_2 121.64(18) . . ?
C7_2 C8_2 H8_2 119.2 . . ?
C3_2 C8_2 H8_2 119.2 . . ?
N1_2 C20_2 N2_2 106.92(15) . . ?
N1_2 C20_2 B1_2 121.40(15) . . ?
N2_2 C20_2 B1_2 131.67(15) . . ?
C22_2 C21_2 N1_2 108.16(15) . . ?
C22_2 C21_2 H21_2 125.9 . . ?
N1_2 C21_2 H21_2 125.9 . . ?
C21_2 C22_2 N2_2 106.77(16) . . ?
C21_2 C22_2 H22_2 126.6 . . ?
N2_2 C22_2 H22_2 126.6 . . ?
C25_2 C23_2 C24_2 108.14(15) . . ?
C25_2 C23_2 B1_2 112.08(15) . . ?
C24_2 C23_2 B1_2 111.78(15) . . ?
C25_2 C23_2 H23_2 108.2 . . ?
C24_2 C23_2 H23_2 108.2 . . ?
B1_2 C23_2 H23_2 108.2 . . ?
C23_2 C24_2 H24A_2 109.5 . . ?
C23_2 C24_2 H24B_2 109.5 . . ?
H24A_2 C24_2 H24B_2 109.5 . . ?
C23_2 C24_2 H24C_2 109.5 . . ?
H24A_2 C24_2 H24C_2 109.5 . . ?
H24B_2 C24_2 H24C_2 109.5 . . ?
C23_2 C25_2 H25A_2 109.5 . . ?
C23_2 C25_2 H25B_2 109.5 . . ?
H25A_2 C25_2 H25B_2 109.5 . . ?
C23_2 C25_2 H25C_2 109.5 . . ?
H25A_2 C25_2 H25C_2 109.5 . . ?
H25B_2 C25_2 H25C_2 109.5 . . ?
N2_2 C26_2 C27_2 111.64(16) . . ?
N2_2 C26_2 C28_2 110.85(15) . . ?
C27_2 C26_2 C28_2 110.23(18) . . ?
N2_2 C26_2 H26_2 108.0 . . ?
C27_2 C26_2 H26_2 108.0 . . ?
C28_2 C26_2 H26_2 108.0 . . ?
C26_2 C27_2 H27A_2 109.5 . . ?
C26_2 C27_2 H27B_2 109.5 . . ?
H27A_2 C27_2 H27B_2 109.5 . . ?
C26_2 C27_2 H27C_2 109.5 . . ?
H27A_2 C27_2 H27C_2 109.5 . . ?
H27B_2 C27_2 H27C_2 109.5 . . ?
C26_2 C28_2 H28A_2 109.5 . . ?
C26_2 C28_2 H28B_2 109.5 . . ?
H28A_2 C28_2 H28B_2 109.5 . . ?
C26_2 C28_2 H28C_2 109.5 . . ?
H28A_2 C28_2 H28C_2 109.5 . . ?
H28B_2 C28_2 H28C_2 109.5 . . ?
N3_2 C30_2 N4_2 105.00(14) . . ?
N3_2 C30_2 B2_2 123.62(15) . . ?
N4_2 C30_2 B2_2 131.35(15) . . ?
C32_2 C31_2 N3_2 107.32(16) . . ?
C32_2 C31_2 H31_2 126.3 . . ?
N3_2 C31_2 H31_2 126.3 . . ?
C31_2 C32_2 N4_2 107.14(15) . . ?
C31_2 C32_2 H32_2 126.4 . . ?
N4_2 C32_2 H32_2 126.4 . . ?
N3_2 C33_2 C34_2 110.31(15) . . ?
N3_2 C33_2 C35_2 109.24(15) . . ?
C34_2 C33_2 C35_2 112.21(16) . . ?
N3_2 C33_2 H33_2 108.3 . . ?
C34_2 C33_2 H33_2 108.3 . . ?
C35_2 C33_2 H33_2 108.3 . . ?
C33_2 C34_2 H34A_2 109.5 . . ?
C33_2 C34_2 H34B_2 109.5 . . ?
H34A_2 C34_2 H34B_2 109.5 . . ?
C33_2 C34_2 H34C_2 109.5 . . ?
H34A_2 C34_2 H34C_2 109.5 . . ?
H34B_2 C34_2 H34C_2 109.5 . . ?
C33_2 C35_2 H35A_2 109.5 . . ?
C33_2 C35_2 H35B_2 109.5 . . ?
H35A_2 C35_2 H35B_2 109.5 . . ?
C33_2 C35_2 H35C_2 109.5 . . ?
H35A_2 C35_2 H35C_2 109.5 . . ?
H35B_2 C35_2 H35C_2 109.5 . . ?
N4_2 C36_2 C37_2 110.29(17) . . ?
N4_2 C36_2 C38_2 110.06(16) . . ?
C37_2 C36_2 C38_2 110.53(17) . . ?
N4_2 C36_2 H36_2 108.6 . . ?
C37_2 C36_2 H36_2 108.6 . . ?
C38_2 C36_2 H36_2 108.6 . . ?
C36_2 C37_2 H37A_2 109.5 . . ?
C36_2 C37_2 H37B_2 109.5 . . ?
H37A_2 C37_2 H37B_2 109.5 . . ?
C36_2 C37_2 H37C_2 109.5 . . ?
H37A_2 C37_2 H37C_2 109.5 . . ?
H37B_2 C37_2 H37C_2 109.5 . . ?
C36_2 C38_2 H38A_2 109.5 . . ?
C36_2 C38_2 H38B_2 109.5 . . ?
H38A_2 C38_2 H38B_2 109.5 . . ?
C36_2 C38_2 H38C_2 109.5 . . ?
H38A_2 C38_2 H38C_2 109.5 . . ?
H38B_2 C38_2 H38C_2 109.5 . . ?
C41_2 C40_2 C44_2 105.15(15) . . ?
C41_2 C40_2 B2_2 127.73(16) . . ?
C44_2 C40_2 B2_2 127.05(16) . . ?
C41_2 C40_2 Fe1_2 68.16(9) . . ?
C44_2 C40_2 Fe1_2 68.28(9) . . ?
B2_2 C40_2 Fe1_2 125.36(11) . . ?
C42_2 C41_2 C40_2 109.93(16) . . ?
C42_2 C41_2 Fe1_2 70.05(10) . . ?
C40_2 C41_2 Fe1_2 71.03(10) . . ?
C42_2 C41_2 H41A_2 125.0 . . ?
C40_2 C41_2 H41A_2 125.0 . . ?
Fe1_2 C41_2 H41A_2 125.5 . . ?
C41_2 C42_2 C43_2 107.83(16) . . ?
C41_2 C42_2 Fe1_2 69.25(10) . . ?
C43_2 C42_2 Fe1_2 69.80(10) . . ?
C41_2 C42_2 H42A_2 126.1 . . ?
C43_2 C42_2 H42A_2 126.1 . . ?
Fe1_2 C42_2 H42A_2 126.4 . . ?
C42_2 C43_2 C44_2 107.54(16) . . ?
C42_2 C43_2 Fe1_2 69.62(10) . . ?
C44_2 C43_2 Fe1_2 69.34(10) . . ?
C42_2 C43_2 H43A_2 126.2 . . ?
C44_2 C43_2 H43A_2 126.2 . . ?
Fe1_2 C43_2 H43A_2 126.4 . . ?
C43_2 C44_2 C40_2 109.54(16) . . ?
C43_2 C44_2 Fe1_2 69.87(10) . . ?
C40_2 C44_2 Fe1_2 70.69(9) . . ?
C43_2 C44_2 H44A_2 125.2 . . ?
C40_2 C44_2 H44A_2 125.2 . . ?
Fe1_2 C44_2 H44A_2 125.8 . . ?
C49_2 C45_2 C46_2 104.78(16) . . ?
C49_2 C45_2 B1_2 129.33(17) . . ?
C46_2 C45_2 B1_2 125.39(16) . . ?
C49_2 C45_2 Fe1_2 68.25(10) . . ?
C46_2 C45_2 Fe1_2 68.10(10) . . ?
B1_2 C45_2 Fe1_2 121.43(11) . . ?
C47_2 C46_2 C45_2 110.09(17) . . ?
C47_2 C46_2 Fe1_2 69.72(10) . . ?
C45_2 C46_2 Fe1_2 71.05(10) . . ?
C47_2 C46_2 H46A_2 125.0 . . ?
C45_2 C46_2 H46A_2 125.0 . . ?
Fe1_2 C46_2 H46A_2 125.9 . . ?
C48_2 C47_2 C46_2 107.41(17) . . ?
C48_2 C47_2 Fe1_2 69.41(10) . . ?
C46_2 C47_2 Fe1_2 69.40(10) . . ?
C48_2 C47_2 H47A_2 126.3 . . ?
C46_2 C47_2 H47A_2 126.3 . . ?
Fe1_2 C47_2 H47A_2 126.5 . . ?
C47_2 C48_2 C49_2 107.50(17) . . ?
C47_2 C48_2 Fe1_2 69.87(10) . . ?
C49_2 C48_2 Fe1_2 69.72(10) . . ?
C47_2 C48_2 H48A_2 126.3 . . ?
C49_2 C48_2 H48A_2 126.3 . . ?
Fe1_2 C48_2 H48A_2 125.7 . . ?
C48_2 C49_2 C45_2 110.21(17) . . ?
C48_2 C49_2 Fe1_2 69.41(10) . . ?
C45_2 C49_2 Fe1_2 71.03(10) . . ?
C48_2 C49_2 H49A_2 124.9 . . ?
C45_2 C49_2 H49A_2 124.9 . . ?
Fe1_2 C49_2 H49A_2 126.3 . . ?
C1_2 B1_2 C20_2 106.28(14) . . ?
C1_2 B1_2 C45_2 106.45(15) . . ?
C20_2 B1_2 C45_2 107.20(14) . . ?
C1_2 B1_2 C23_2 109.01(15) . . ?
C20_2 B1_2 C23_2 112.06(15) . . ?
C45_2 B1_2 C23_2 115.33(14) . . ?
N1_2 B2_2 C40_2 105.79(14) . . ?
N1_2 B2_2 C2_2 107.87(14) . . ?
C40_2 B2_2 C2_2 111.10(14) . . ?
N1_2 B2_2 C30_2 105.18(13) . . ?
C40_2 B2_2 C30_2 113.83(14) . . ?
C2_2 B2_2 C30_2 112.48(14) . . ?
C20_2 N1_2 C21_2 108.80(15) . . ?
C20_2 N1_2 B2_2 121.13(14) . . ?
C21_2 N1_2 B2_2 127.49(14) . . ?
C20_2 N2_2 C22_2 109.33(15) . . ?
C20_2 N2_2 C26_2 125.90(15) . . ?
C22_2 N2_2 C26_2 124.32(15) . . ?
C30_2 N3_2 C31_2 110.47(15) . . ?
C30_2 N3_2 C33_2 127.15(14) . . ?
C31_2 N3_2 C33_2 122.30(15) . . ?
C30_2 N4_2 C32_2 110.06(15) . . ?
C30_2 N4_2 C36_2 128.30(15) . . ?
C32_2 N4_2 C36_2 121.62(15) . . ?
C41_2 Fe1_2 C48_2 154.79(8) . . ?
C41_2 Fe1_2 C46_2 106.97(8) . . ?
C48_2 Fe1_2 C46_2 68.47(8) . . ?
C41_2 Fe1_2 C49_2 162.34(7) . . ?
C48_2 Fe1_2 C49_2 40.87(7) . . ?
C46_2 Fe1_2 C49_2 67.76(8) . . ?
C41_2 Fe1_2 C44_2 68.14(7) . . ?
C48_2 Fe1_2 C44_2 127.45(8) . . ?
C46_2 Fe1_2 C44_2 152.57(7) . . ?
C49_2 Fe1_2 C44_2 108.28(8) . . ?
C41_2 Fe1_2 C47_2 119.55(8) . . ?
C48_2 Fe1_2 C47_2 40.72(8) . . ?
C46_2 Fe1_2 C47_2 40.87(7) . . ?
C49_2 Fe1_2 C47_2 68.32(8) . . ?
C44_2 Fe1_2 C47_2 165.28(8) . . ?
C41_2 Fe1_2 C42_2 40.69(7) . . ?
C48_2 Fe1_2 C42_2 120.90(8) . . ?
C46_2 Fe1_2 C42_2 126.60(8) . . ?
C49_2 Fe1_2 C42_2 155.77(8) . . ?
C44_2 Fe1_2 C42_2 68.30(7) . . ?
C47_2 Fe1_2 C42_2 108.54(8) . . ?
C41_2 Fe1_2 C43_2 68.35(7) . . ?
C48_2 Fe1_2 C43_2 109.17(8) . . ?
C46_2 Fe1_2 C43_2 164.74(8) . . ?
C49_2 Fe1_2 C43_2 121.05(8) . . ?
C44_2 Fe1_2 C43_2 40.78(7) . . ?
C47_2 Fe1_2 C43_2 127.60(8) . . ?
C42_2 Fe1_2 C43_2 40.57(8) . . ?
C41_2 Fe1_2 C40_2 40.81(7) . . ?
C48_2 Fe1_2 C40_2 163.85(8) . . ?
C46_2 Fe1_2 C40_2 117.39(7) . . ?
C49_2 Fe1_2 C40_2 125.15(7) . . ?
C44_2 Fe1_2 C40_2 41.03(7) . . ?
C47_2 Fe1_2 C40_2 152.76(8) . . ?
C42_2 Fe1_2 C40_2 69.06(7) . . ?
C43_2 Fe1_2 C40_2 69.25(7) . . ?
C41_2 Fe1_2 C45_2 124.32(7) . . ?
C48_2 Fe1_2 C45_2 69.43(7) . . ?
C46_2 Fe1_2 C45_2 40.85(7) . . ?
C49_2 Fe1_2 C45_2 40.72(7) . . ?
C44_2 Fe1_2 C45_2 118.06(7) . . ?
C47_2 Fe1_2 C45_2 69.40(7) . . ?
C42_2 Fe1_2 C45_2 162.76(8) . . ?
C43_2 Fe1_2 C45_2 153.83(8) . . ?
C40_2 Fe1_2 C45_2 104.55(7) . . ?

_refine_diff_density_max         0.569
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.054



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzen'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 2076369'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_test_a              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.9 Ratio
RESPONSE: potential rotational disorder in tBu residue, which could not be resolved
;
_vrf_PLAT910_test_a              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          6 Note
RESPONSE: reflections affected by beamstop
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H68 B2 Fe N4'
_chemical_formula_sum            'C44 H68 B2 Fe N4'
_chemical_formula_weight         730.49

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.183(2)
_cell_length_b                   14.077(3)
_cell_length_c                   15.999(4)
_cell_angle_alpha                73.040(11)
_cell_angle_beta                 74.517(6)
_cell_angle_gamma                66.833(13)
_cell_volume                     2181.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      26.74


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.157
_exptl_absorpt_coefficient_mu    0.379
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0450
0.00 -1.00 0.00 0.1020
1.00 1.00 0.00 0.1040
-1.00 -1.00 0.00 0.0090
-1.00 0.00 0.00 0.0070
1.00 0.00 0.00 0.1420
-1.00 1.00 0.00 0.0290
1.00 -1.00 0.00 0.1350
0.00 1.00 1.00 0.0570
0.00 -1.00 -1.00 0.0940
-1.00 1.00 -1.00 0.0220
1.00 -1.00 1.00 0.1330
0.00 0.00 -1.00 0.0680
0.00 0.00 1.00 0.0990

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            40791
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.220
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_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             8586
_reflns_number_gt                6993
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+1.3191P] 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         8586
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
C1 C 0.40523(16) 0.29064(13) 0.24149(12) 0.0167(4) Uani 1 1 d . . . . .
C2 C 0.50185(17) 0.25845(13) 0.18787(12) 0.0189(4) Uani 1 1 d . . . . .
C3 C 0.61157(17) 0.22573(13) 0.11953(12) 0.0215(4) Uani 1 1 d . . . . .
C4 C 0.6098(2) 0.19192(15) 0.04415(13) 0.0287(5) Uani 1 1 d . . . . .
H4A H 0.535512 0.185310 0.031455 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7377(2) 0.16981(16) -0.00870(14) 0.0374(6) Uani 1 1 d . . . . .
H5A H 0.763619 0.146354 -0.062901 0.045 Uiso 1 1 calc R U . . .
C6 C 0.8196(2) 0.18877(16) 0.03336(16) 0.0393(6) Uani 1 1 d . . . . .
H6A H 0.910347 0.180147 0.012398 0.047 Uiso 1 1 calc R U . . .
C7 C 0.74323(18) 0.22291(14) 0.11233(15) 0.0289(5) Uani 1 1 d . . . . .
H7 H 0.774177 0.240839 0.153416 0.035 Uiso 1 1 calc R U . . .
C8 C 0.69411(19) -0.02441(15) 0.22589(14) 0.0285(5) Uani 1 1 d . . . . .
H8A H 0.618866 -0.005721 0.270557 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6990(2) -0.05760(15) 0.14907(14) 0.0298(5) Uani 1 1 d . . . . .
H9A H 0.627617 -0.065328 0.133388 0.036 Uiso 1 1 calc R U . . .
C10 C 0.8290(2) -0.07723(15) 0.09974(15) 0.0311(5) Uani 1 1 d . . . . .
H10A H 0.859865 -0.100034 0.045075 0.037 Uiso 1 1 calc R U . . .
C11 C 0.90444(19) -0.05694(15) 0.14609(14) 0.0298(5) Uani 1 1 d . . . . .
H11A H 0.995129 -0.064049 0.128158 0.036 Uiso 1 1 calc R U . . .
C12 C 0.82131(18) -0.02402(15) 0.22431(14) 0.0273(4) Uani 1 1 d . . . . .
H12A H 0.846491 -0.005149 0.267700 0.033 Uiso 1 1 calc R U . . .
C20 C 0.30973(17) 0.24641(14) 0.40617(12) 0.0189(4) Uani 1 1 d . . . . .
C21 C 0.4190(2) 0.15012(15) 0.52065(13) 0.0286(5) Uani 1 1 d . . . . .
H21 H 0.484400 0.121916 0.557401 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3105(2) 0.12549(15) 0.53512(13) 0.0294(5) Uani 1 1 d . . . . .
H22 H 0.283749 0.076751 0.584452 0.035 Uiso 1 1 calc R U . . .
C23 C 0.52452(18) 0.27054(15) 0.40346(13) 0.0243(4) Uani 1 1 d . . . . .
H23 H 0.499436 0.325571 0.349160 0.029 Uiso 1 1 calc R U . . .
C24 C 0.5378(2) 0.32411(18) 0.46877(15) 0.0372(5) Uani 1 1 d . . . . .
H24A H 0.605345 0.357222 0.441417 0.056 Uiso 1 1 calc R U . . .
H24B H 0.563652 0.271377 0.522294 0.056 Uiso 1 1 calc R U . . .
H24C H 0.453036 0.378261 0.484672 0.056 Uiso 1 1 calc R U . . .
C25 C 0.65291(19) 0.18527(17) 0.37556(15) 0.0349(5) Uani 1 1 d . . . . .
H25A H 0.721721 0.216832 0.347191 0.052 Uiso 1 1 calc R U . . .
H25B H 0.639579 0.153218 0.333575 0.052 Uiso 1 1 calc R U . . .
H25C H 0.680118 0.130849 0.427964 0.052 Uiso 1 1 calc R U . . .
C26 C 0.11866(17) 0.17725(15) 0.45865(13) 0.0256(4) Uani 1 1 d . . . . .
H26 H 0.099920 0.213162 0.397302 0.031 Uiso 1 1 calc R U . . .
C27 C 0.1304(2) 0.06253(16) 0.47374(16) 0.0386(5) Uani 1 1 d . . . . .
H27A H 0.053595 0.059273 0.457724 0.058 Uiso 1 1 calc R U . . .
H27B H 0.133946 0.028808 0.536388 0.058 Uiso 1 1 calc R U . . .
H27C H 0.211144 0.025490 0.436856 0.058 Uiso 1 1 calc R U . . .
C28 C 0.0060(2) 0.23464(19) 0.52370(16) 0.0422(6) Uani 1 1 d . . . . .
H28A H -0.077179 0.231753 0.517313 0.063 Uiso 1 1 calc R U . . .
H28B H 0.000303 0.308564 0.511295 0.063 Uiso 1 1 calc R U . . .
H28C H 0.022304 0.200591 0.584401 0.063 Uiso 1 1 calc R U . . .
C30 C 0.08273(16) 0.46673(14) 0.20813(12) 0.0188(4) Uani 1 1 d . . . . .
C31 C -0.02608(18) 0.63725(14) 0.14966(13) 0.0257(4) Uani 1 1 d . . . . .
H31 H -0.088203 0.707115 0.144606 0.031 Uiso 1 1 calc R U . . .
C32 C 0.07048(18) 0.59818(14) 0.08556(13) 0.0255(4) Uani 1 1 d . . . . .
H32 H 0.089981 0.635007 0.026489 0.031 Uiso 1 1 calc R U . . .
C33 C -0.11681(18) 0.56629(15) 0.30761(14) 0.0266(4) Uani 1 1 d . . . . .
H33 H -0.072851 0.515052 0.357777 0.032 Uiso 1 1 calc R U . . .
C34 C -0.1639(2) 0.67651(16) 0.32565(15) 0.0360(5) Uani 1 1 d . . . . .
H34A H -0.216251 0.677295 0.385448 0.054 Uiso 1 1 calc R U . . .
H34B H -0.218353 0.726919 0.282004 0.054 Uiso 1 1 calc R U . . .
H34C H -0.087360 0.696465 0.321152 0.054 Uiso 1 1 calc R U . . .
C35 C -0.2307(2) 0.5365(2) 0.30297(19) 0.0516(7) Uani 1 1 d . . . . .
H35A H -0.295265 0.542939 0.358005 0.077 Uiso 1 1 calc R U . . .
H35B H -0.197552 0.463361 0.295347 0.077 Uiso 1 1 calc R U . . .
H35C H -0.273007 0.583813 0.252567 0.077 Uiso 1 1 calc R U . . .
C36 C 0.24846(17) 0.42387(15) 0.07011(12) 0.0221(4) Uani 1 1 d . . . . .
H36 H 0.285394 0.355375 0.111572 0.026 Uiso 1 1 calc R U . . .
C37 C 0.35673(18) 0.47251(16) 0.03031(13) 0.0268(4) Uani 1 1 d . . . . .
H37A H 0.435080 0.421535 0.002771 0.040 Uiso 1 1 calc R U . . .
H37B H 0.379464 0.490764 0.077242 0.040 Uiso 1 1 calc R U . . .
H37C H 0.325201 0.536479 -0.014651 0.040 Uiso 1 1 calc R U . . .
C38 C 0.2020(2) 0.40119(17) -0.00067(14) 0.0337(5) Uani 1 1 d . . . . .
H38A H 0.276539 0.351887 -0.032485 0.051 Uiso 1 1 calc R U . . .
H38B H 0.166388 0.467288 -0.042557 0.051 Uiso 1 1 calc R U . . .
H38C H 0.132945 0.369771 0.027396 0.051 Uiso 1 1 calc R U . . .
C40 C 0.26590(16) 0.44645(13) 0.32880(11) 0.0172(4) Uani 1 1 d . . . . .
C41 C 0.33258(17) 0.50726(13) 0.27175(12) 0.0180(4) Uani 1 1 d . . . . .
H41 H 0.391422 0.476172 0.224252 0.022 Uiso 1 1 calc R U . . .
C42 C 0.33160(17) 0.61694(14) 0.26888(12) 0.0205(4) Uani 1 1 d . . . . .
C43 C 0.17203(18) 0.47848(15) 0.41223(12) 0.0240(4) Uani 1 1 d . . . . .
H43A H 0.126190 0.555133 0.400200 0.036 Uiso 1 1 calc R U . . .
H43B H 0.222306 0.458535 0.460047 0.036 Uiso 1 1 calc R U . . .
H43C H 0.107159 0.442398 0.430145 0.036 Uiso 1 1 calc R U . . .
C44 C 0.43953(19) 0.64066(15) 0.19231(14) 0.0281(4) Uani 1 1 d . . . . .
H44A H 0.442298 0.710102 0.190053 0.042 Uiso 1 1 calc R U . . .
H44B H 0.419884 0.640681 0.136159 0.042 Uiso 1 1 calc R U . . .
H44C H 0.525268 0.586353 0.201836 0.042 Uiso 1 1 calc R U . . .
C45 C 0.3616(2) 0.62442(16) 0.35466(14) 0.0309(5) Uani 1 1 d . . . . .
H45A H 0.365223 0.694733 0.348002 0.046 Uiso 1 1 calc R U . . .
H45B H 0.446766 0.570599 0.366282 0.046 Uiso 1 1 calc R U . . .
H45C H 0.291909 0.612710 0.404350 0.046 Uiso 1 1 calc R U . . .
C46 C 0.19876(18) 0.70200(14) 0.25018(13) 0.0258(4) Uani 1 1 d . . . . .
H46A H 0.203079 0.772053 0.243675 0.039 Uiso 1 1 calc R U . . .
H46B H 0.128550 0.690723 0.299606 0.039 Uiso 1 1 calc R U . . .
H46C H 0.179899 0.697516 0.195327 0.039 Uiso 1 1 calc R U . . .
C50 C 0.12049(17) 0.26308(14) 0.23288(12) 0.0219(4) Uani 1 1 d . . . . .
C51 C 0.21442(18) 0.16739(14) 0.23488(13) 0.0237(4) Uani 1 1 d . . . . .
H51 H 0.286951 0.158004 0.260375 0.028 Uiso 1 1 calc R U . . .
C52 C 0.2265(2) 0.07062(16) 0.20378(15) 0.0326(5) Uani 1 1 d . . . . .
C53 C -0.0057(2) 0.29159(16) 0.19702(16) 0.0339(5) Uani 1 1 d . . . . .
H53A H 0.012897 0.252006 0.151067 0.051 Uiso 1 1 calc R U . . .
H53B H -0.037674 0.367563 0.171527 0.051 Uiso 1 1 calc R U . . .
H53C H -0.073304 0.273493 0.245454 0.051 Uiso 1 1 calc R U . . .
C54 C 0.1026(2) 0.03945(18) 0.2345(2) 0.0535(7) Uani 1 1 d . . . . .
H54A H 0.121939 -0.028779 0.220178 0.080 Uiso 1 1 calc R U . . .
H54B H 0.031430 0.093437 0.204260 0.080 Uiso 1 1 calc R U . . .
H54C H 0.075096 0.033736 0.298768 0.080 Uiso 1 1 calc R U . . .
C55 C 0.2648(3) 0.0895(2) 0.10279(18) 0.0648(8) Uani 1 1 d . . . . .
H55A H 0.276140 0.026386 0.082914 0.097 Uiso 1 1 calc R U . . .
H55B H 0.347739 0.104189 0.084651 0.097 Uiso 1 1 calc R U . . .
H55C H 0.194959 0.149952 0.076028 0.097 Uiso 1 1 calc R U . . .
C56 C 0.3384(2) -0.02403(17) 0.24311(19) 0.0461(6) Uani 1 1 d . . . . .
H56A H 0.354209 -0.085202 0.218929 0.069 Uiso 1 1 calc R U . . .
H56B H 0.313346 -0.041078 0.307793 0.069 Uiso 1 1 calc R U . . .
H56C H 0.419076 -0.006246 0.227703 0.069 Uiso 1 1 calc R U . . .
B1 B 0.27738(19) 0.33351(15) 0.31209(14) 0.0174(4) Uani 1 1 d . . . . .
B2 B 0.12619(19) 0.35310(16) 0.27582(14) 0.0190(4) Uani 1 1 d . . . . .
H1 H 0.0395(18) 0.3634(15) 0.3338(13) 0.025(5) Uiso 1 1 d . . . . .
N1 N 0.41820(14) 0.22468(12) 0.44176(10) 0.0219(3) Uani 1 1 d . . . . .
N2 N 0.24403(14) 0.18417(11) 0.46488(10) 0.0219(3) Uani 1 1 d . . . . .
N3 N -0.01854(14) 0.55694(11) 0.22463(10) 0.0211(3) Uani 1 1 d . . . . .
N4 N 0.13639(14) 0.49408(11) 0.12167(10) 0.0203(3) Uani 1 1 d . . . . .
Fe1 Fe 0.74712(3) 0.07582(2) 0.11466(2) 0.02175(8) 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
C1 C2 1.206(2) . ?
C1 B1 1.594(3) . ?
C2 C3 1.430(3) . ?
C3 C4 1.427(3) . ?
C3 C7 1.431(3) . ?
C3 Fe1 2.0672(18) . ?
C4 C5 1.420(3) . ?
C4 Fe1 2.0435(19) . ?
C4 H4A 0.9500 . ?
C5 C6 1.410(3) . ?
C5 Fe1 2.033(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.418(3) . ?
C6 Fe1 2.030(2) . ?
C6 H6A 0.9500 . ?
C7 Fe1 2.043(2) . ?
C7 H7 0.9500 . ?
C8 C12 1.418(3) . ?
C8 C9 1.418(3) . ?
C8 Fe1 2.034(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.418(3) . ?
C9 Fe1 2.038(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.411(3) . ?
C10 Fe1 2.042(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.422(3) . ?
C11 Fe1 2.0439(19) . ?
C11 H11A 0.9500 . ?
C12 Fe1 2.040(2) . ?
C12 H12A 0.9500 . ?
C20 N2 1.359(2) . ?
C20 N1 1.365(2) . ?
C20 B1 1.663(3) . ?
C21 C22 1.335(3) . ?
C21 N1 1.386(2) . ?
C21 H21 0.9500 . ?
C22 N2 1.385(2) . ?
C22 H22 0.9500 . ?
C23 N1 1.480(2) . ?
C23 C24 1.521(3) . ?
C23 C25 1.522(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N2 1.474(2) . ?
C26 C27 1.519(3) . ?
C26 C28 1.521(3) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 N4 1.360(2) . ?
C30 N3 1.367(2) . ?
C30 B2 1.621(3) . ?
C31 C32 1.338(3) . ?
C31 N3 1.383(2) . ?
C31 H31 0.9500 . ?
C32 N4 1.381(2) . ?
C32 H32 0.9500 . ?
C33 N3 1.482(2) . ?
C33 C35 1.514(3) . ?
C33 C34 1.518(3) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N4 1.475(2) . ?
C36 C38 1.520(3) . ?
C36 C37 1.525(3) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 C41 1.344(2) . ?
C40 C43 1.522(2) . ?
C40 B1 1.639(3) . ?
C41 C42 1.527(2) . ?
C41 H41 0.9500 . ?
C42 C44 1.536(3) . ?
C42 C46 1.536(2) . ?
C42 C45 1.538(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C50 C51 1.341(3) . ?
C50 C53 1.528(3) . ?
C50 B2 1.636(3) . ?
C51 C52 1.528(3) . ?
C51 H51 0.9500 . ?
C52 C55 1.528(3) . ?
C52 C54 1.531(3) . ?
C52 C56 1.535(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
B1 B2 1.826(3) . ?
B2 H1 1.144(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 B1 179.8(2) . . ?
C1 C2 C3 175.96(19) . . ?
C4 C3 C2 126.44(18) . . ?
C4 C3 C7 106.78(17) . . ?
C2 C3 C7 126.76(18) . . ?
C4 C3 Fe1 68.80(10) . . ?
C2 C3 Fe1 128.47(13) . . ?
C7 C3 Fe1 68.74(10) . . ?
C5 C4 C3 108.58(19) . . ?
C5 C4 Fe1 69.24(11) . . ?
C3 C4 Fe1 70.58(11) . . ?
C5 C4 H4A 125.7 . . ?
C3 C4 H4A 125.7 . . ?
Fe1 C4 H4A 126.0 . . ?
C6 C5 C4 108.00(19) . . ?
C6 C5 Fe1 69.57(12) . . ?
C4 C5 Fe1 70.00(11) . . ?
C6 C5 H5A 126.0 . . ?
C4 C5 H5A 126.0 . . ?
Fe1 C5 H5A 126.0 . . ?
C5 C6 C7 108.32(18) . . ?
C5 C6 Fe1 69.83(12) . . ?
C7 C6 Fe1 70.13(11) . . ?
C5 C6 H6A 125.8 . . ?
C7 C6 H6A 125.8 . . ?
Fe1 C6 H6A 125.8 . . ?
C6 C7 C3 108.3(2) . . ?
C6 C7 Fe1 69.11(12) . . ?
C3 C7 Fe1 70.51(11) . . ?
C6 C7 H7 125.8 . . ?
C3 C7 H7 125.8 . . ?
Fe1 C7 H7 126.1 . . ?
C12 C8 C9 108.00(18) . . ?
C12 C8 Fe1 69.85(11) . . ?
C9 C8 Fe1 69.77(11) . . ?
C12 C8 H8A 126.0 . . ?
C9 C8 H8A 126.0 . . ?
Fe1 C8 H8A 126.0 . . ?
C8 C9 C10 108.04(18) . . ?
C8 C9 Fe1 69.48(11) . . ?
C10 C9 Fe1 69.78(11) . . ?
C8 C9 H9A 126.0 . . ?
C10 C9 H9A 126.0 . . ?
Fe1 C9 H9A 126.3 . . ?
C11 C10 C9 108.01(19) . . ?
C11 C10 Fe1 69.89(11) . . ?
C9 C10 Fe1 69.53(11) . . ?
C11 C10 H10A 126.0 . . ?
C9 C10 H10A 126.0 . . ?
Fe1 C10 H10A 126.2 . . ?
C10 C11 C12 108.24(18) . . ?
C10 C11 Fe1 69.71(11) . . ?
C12 C11 Fe1 69.48(11) . . ?
C10 C11 H11A 125.9 . . ?
C12 C11 H11A 125.9 . . ?
Fe1 C11 H11A 126.5 . . ?
C8 C12 C11 107.72(19) . . ?
C8 C12 Fe1 69.41(11) . . ?
C11 C12 Fe1 69.76(11) . . ?
C8 C12 H12A 126.1 . . ?
C11 C12 H12A 126.1 . . ?
Fe1 C12 H12A 126.3 . . ?
N2 C20 N1 104.18(15) . . ?
N2 C20 B1 132.50(16) . . ?
N1 C20 B1 123.31(15) . . ?
C22 C21 N1 106.90(17) . . ?
C22 C21 H21 126.6 . . ?
N1 C21 H21 126.6 . . ?
C21 C22 N2 107.31(17) . . ?
C21 C22 H22 126.3 . . ?
N2 C22 H22 126.3 . . ?
N1 C23 C24 110.36(16) . . ?
N1 C23 C25 109.80(16) . . ?
C24 C23 C25 112.44(17) . . ?
N1 C23 H23 108.0 . . ?
C24 C23 H23 108.0 . . ?
C25 C23 H23 108.0 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 C27 110.43(15) . . ?
N2 C26 C28 110.29(17) . . ?
C27 C26 C28 111.72(17) . . ?
N2 C26 H26 108.1 . . ?
C27 C26 H26 108.1 . . ?
C28 C26 H26 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C30 N3 104.01(15) . . ?
N4 C30 B2 128.27(15) . . ?
N3 C30 B2 127.71(16) . . ?
C32 C31 N3 107.21(16) . . ?
C32 C31 H31 126.4 . . ?
N3 C31 H31 126.4 . . ?
C31 C32 N4 106.91(17) . . ?
C31 C32 H32 126.5 . . ?
N4 C32 H32 126.5 . . ?
N3 C33 C35 109.96(18) . . ?
N3 C33 C34 111.05(16) . . ?
C35 C33 C34 111.69(17) . . ?
N3 C33 H33 108.0 . . ?
C35 C33 H33 108.0 . . ?
C34 C33 H33 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 C38 110.39(15) . . ?
N4 C36 C37 110.06(15) . . ?
C38 C36 C37 111.87(16) . . ?
N4 C36 H36 108.1 . . ?
C38 C36 H36 108.1 . . ?
C37 C36 H36 108.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C40 C43 122.59(16) . . ?
C41 C40 B1 122.18(16) . . ?
C43 C40 B1 115.22(15) . . ?
C40 C41 C42 132.11(17) . . ?
C40 C41 H41 113.9 . . ?
C42 C41 H41 113.9 . . ?
C41 C42 C44 107.95(15) . . ?
C41 C42 C46 110.98(15) . . ?
C44 C42 C46 107.79(15) . . ?
C41 C42 C45 112.75(15) . . ?
C44 C42 C45 107.72(16) . . ?
C46 C42 C45 109.47(16) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C51 C50 C53 121.53(18) . . ?
C51 C50 B2 122.94(16) . . ?
C53 C50 B2 115.33(16) . . ?
C50 C51 C52 131.98(18) . . ?
C50 C51 H51 114.0 . . ?
C52 C51 H51 114.0 . . ?
C55 C52 C51 109.34(18) . . ?
C55 C52 C54 110.6(2) . . ?
C51 C52 C54 114.09(18) . . ?
C55 C52 C56 107.9(2) . . ?
C51 C52 C56 108.12(17) . . ?
C54 C52 C56 106.56(18) . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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 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 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C1 B1 C40 111.34(14) . . ?
C1 B1 C20 103.40(13) . . ?
C40 B1 C20 105.50(15) . . ?
C1 B1 B2 111.61(15) . . ?
C40 B1 B2 107.90(13) . . ?
C20 B1 B2 116.93(14) . . ?
C30 B2 C50 108.98(15) . . ?
C30 B2 B1 109.35(14) . . ?
C50 B2 B1 119.52(14) . . ?
C30 B2 H1 102.2(9) . . ?
C50 B2 H1 105.1(10) . . ?
B1 B2 H1 110.2(10) . . ?
C20 N1 C21 110.82(16) . . ?
C20 N1 C23 126.60(15) . . ?
C21 N1 C23 122.57(16) . . ?
C20 N2 C22 110.79(16) . . ?
C20 N2 C26 126.79(15) . . ?
C22 N2 C26 122.42(15) . . ?
C30 N3 C31 110.69(15) . . ?
C30 N3 C33 125.53(15) . . ?
C31 N3 C33 123.48(15) . . ?
C30 N4 C32 111.18(15) . . ?
C30 N4 C36 126.03(15) . . ?
C32 N4 C36 122.78(16) . . ?
C6 Fe1 C5 40.61(10) . . ?
C6 Fe1 C8 161.10(10) . . ?
C5 Fe1 C8 156.91(9) . . ?
C6 Fe1 C9 156.70(9) . . ?
C5 Fe1 C9 121.34(10) . . ?
C8 Fe1 C9 40.76(8) . . ?
C6 Fe1 C12 124.31(9) . . ?
C5 Fe1 C12 160.86(8) . . ?
C8 Fe1 C12 40.73(8) . . ?
C9 Fe1 C12 68.47(8) . . ?
C6 Fe1 C10 121.25(9) . . ?
C5 Fe1 C10 107.34(9) . . ?
C8 Fe1 C10 68.55(9) . . ?
C9 Fe1 C10 40.69(8) . . ?
C12 Fe1 C10 68.44(9) . . ?
C6 Fe1 C4 68.39(9) . . ?
C5 Fe1 C4 40.75(8) . . ?
C8 Fe1 C4 121.47(8) . . ?
C9 Fe1 C4 107.59(9) . . ?
C12 Fe1 C4 156.99(8) . . ?
C10 Fe1 C4 124.29(9) . . ?
C6 Fe1 C7 40.75(8) . . ?
C5 Fe1 C7 68.44(9) . . ?
C8 Fe1 C7 124.34(9) . . ?
C9 Fe1 C7 161.10(8) . . ?
C12 Fe1 C7 107.66(9) . . ?
C10 Fe1 C7 156.86(8) . . ?
C4 Fe1 C7 68.31(9) . . ?
C6 Fe1 C11 107.61(9) . . ?
C5 Fe1 C11 124.07(8) . . ?
C8 Fe1 C11 68.45(8) . . ?
C9 Fe1 C11 68.22(8) . . ?
C12 Fe1 C11 40.76(8) . . ?
C10 Fe1 C11 40.41(8) . . ?
C4 Fe1 C11 160.78(8) . . ?
C7 Fe1 C11 121.77(8) . . ?
C6 Fe1 C3 68.63(8) . . ?
C5 Fe1 C3 68.61(8) . . ?
C8 Fe1 C3 107.43(8) . . ?
C9 Fe1 C3 124.21(8) . . ?
C12 Fe1 C3 121.51(8) . . ?
C10 Fe1 C3 160.91(8) . . ?
C4 Fe1 C3 40.62(8) . . ?
C7 Fe1 C3 40.75(7) . . ?
C11 Fe1 C3 157.24(8) . . ?

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
C2 C3 C4 C5 178.10(17) . . . . ?
C7 C3 C4 C5 -0.6(2) . . . . ?
Fe1 C3 C4 C5 -59.01(13) . . . . ?
C2 C3 C4 Fe1 -122.89(18) . . . . ?
C7 C3 C4 Fe1 58.45(12) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
Fe1 C4 C5 C6 -59.41(14) . . . . ?
C3 C4 C5 Fe1 59.84(13) . . . . ?
C4 C5 C6 C7 -0.1(2) . . . . ?
Fe1 C5 C6 C7 -59.80(14) . . . . ?
C4 C5 C6 Fe1 59.68(14) . . . . ?
C5 C6 C7 C3 -0.2(2) . . . . ?
Fe1 C6 C7 C3 -59.84(13) . . . . ?
C5 C6 C7 Fe1 59.61(14) . . . . ?
C4 C3 C7 C6 0.5(2) . . . . ?
C2 C3 C7 C6 -178.17(17) . . . . ?
Fe1 C3 C7 C6 58.97(13) . . . . ?
C4 C3 C7 Fe1 -58.48(12) . . . . ?
C2 C3 C7 Fe1 122.86(18) . . . . ?
C12 C8 C9 C10 -0.3(2) . . . . ?
Fe1 C8 C9 C10 59.33(13) . . . . ?
C12 C8 C9 Fe1 -59.62(13) . . . . ?
C8 C9 C10 C11 0.4(2) . . . . ?
Fe1 C9 C10 C11 59.51(13) . . . . ?
C8 C9 C10 Fe1 -59.14(13) . . . . ?
C9 C10 C11 C12 -0.3(2) . . . . ?
Fe1 C10 C11 C12 58.98(13) . . . . ?
C9 C10 C11 Fe1 -59.29(13) . . . . ?
C9 C8 C12 C11 0.1(2) . . . . ?
Fe1 C8 C12 C11 -59.47(13) . . . . ?
C9 C8 C12 Fe1 59.57(13) . . . . ?
C10 C11 C12 C8 0.1(2) . . . . ?
Fe1 C11 C12 C8 59.26(13) . . . . ?
C10 C11 C12 Fe1 -59.12(13) . . . . ?
N1 C21 C22 N2 0.5(2) . . . . ?
N3 C31 C32 N4 0.1(2) . . . . ?
C43 C40 C41 C42 -3.3(3) . . . . ?
B1 C40 C41 C42 175.18(17) . . . . ?
C40 C41 C42 C44 174.50(19) . . . . ?
C40 C41 C42 C46 -67.6(2) . . . . ?
C40 C41 C42 C45 55.6(3) . . . . ?
C53 C50 C51 C52 2.0(3) . . . . ?
B2 C50 C51 C52 176.57(19) . . . . ?
C50 C51 C52 C55 76.2(3) . . . . ?
C50 C51 C52 C54 -48.3(3) . . . . ?
C50 C51 C52 C56 -166.6(2) . . . . ?
C41 C40 B1 C1 18.0(2) . . . . ?
C43 C40 B1 C1 -163.36(15) . . . . ?
C41 C40 B1 C20 129.53(17) . . . . ?
C43 C40 B1 C20 -51.85(18) . . . . ?
C41 C40 B1 B2 -104.77(18) . . . . ?
C43 C40 B1 B2 73.84(18) . . . . ?
N2 C20 B1 C1 -123.5(2) . . . . ?
N1 C20 B1 C1 57.7(2) . . . . ?
N2 C20 B1 C40 119.4(2) . . . . ?
N1 C20 B1 C40 -59.3(2) . . . . ?
N2 C20 B1 B2 -0.5(3) . . . . ?
N1 C20 B1 B2 -179.19(15) . . . . ?
N4 C30 B2 C50 -56.5(2) . . . . ?
N3 C30 B2 C50 122.11(19) . . . . ?
N4 C30 B2 B1 75.8(2) . . . . ?
N3 C30 B2 B1 -105.59(19) . . . . ?
C51 C50 B2 C30 137.13(18) . . . . ?
C53 C50 B2 C30 -48.0(2) . . . . ?
C51 C50 B2 B1 10.4(3) . . . . ?
C53 C50 B2 B1 -174.66(16) . . . . ?
C1 B1 B2 C30 -82.64(18) . . . . ?
C40 B1 B2 C30 40.00(19) . . . . ?
C20 B1 B2 C30 158.63(15) . . . . ?
C1 B1 B2 C50 43.9(2) . . . . ?
C40 B1 B2 C50 166.52(15) . . . . ?
C20 B1 B2 C50 -74.9(2) . . . . ?
N2 C20 N1 C21 0.3(2) . . . . ?
B1 C20 N1 C21 179.29(16) . . . . ?
N2 C20 N1 C23 179.19(16) . . . . ?
B1 C20 N1 C23 -1.8(3) . . . . ?
C22 C21 N1 C20 -0.5(2) . . . . ?
C22 C21 N1 C23 -179.47(17) . . . . ?
C24 C23 N1 C20 122.89(19) . . . . ?
C25 C23 N1 C20 -112.6(2) . . . . ?
C24 C23 N1 C21 -58.3(2) . . . . ?
C25 C23 N1 C21 66.2(2) . . . . ?
N1 C20 N2 C22 0.1(2) . . . . ?
B1 C20 N2 C22 -178.85(18) . . . . ?
N1 C20 N2 C26 179.61(16) . . . . ?
B1 C20 N2 C26 0.7(3) . . . . ?
C21 C22 N2 C20 -0.4(2) . . . . ?
C21 C22 N2 C26 -179.94(17) . . . . ?
C27 C26 N2 C20 131.02(19) . . . . ?
C28 C26 N2 C20 -105.0(2) . . . . ?
C27 C26 N2 C22 -49.5(2) . . . . ?
C28 C26 N2 C22 74.5(2) . . . . ?
N4 C30 N3 C31 0.03(19) . . . . ?
B2 C30 N3 C31 -178.85(17) . . . . ?
N4 C30 N3 C33 173.92(16) . . . . ?
B2 C30 N3 C33 -5.0(3) . . . . ?
C32 C31 N3 C30 -0.1(2) . . . . ?
C32 C31 N3 C33 -174.13(17) . . . . ?
C35 C33 N3 C30 -86.5(2) . . . . ?
C34 C33 N3 C30 149.39(18) . . . . ?
C35 C33 N3 C31 86.7(2) . . . . ?
C34 C33 N3 C31 -37.5(2) . . . . ?
N3 C30 N4 C32 0.04(19) . . . . ?
B2 C30 N4 C32 178.92(17) . . . . ?
N3 C30 N4 C36 -178.82(15) . . . . ?
B2 C30 N4 C36 0.1(3) . . . . ?
C31 C32 N4 C30 -0.1(2) . . . . ?
C31 C32 N4 C36 178.81(16) . . . . ?
C38 C36 N4 C30 111.2(2) . . . . ?
C37 C36 N4 C30 -124.85(18) . . . . ?
C38 C36 N4 C32 -67.6(2) . . . . ?
C37 C36 N4 C32 56.4(2) . . . . ?

_refine_diff_density_max         0.896
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_ToTh121_a
_database_code_depnum_ccdc_archive 'CCDC 2076368'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_ToTh121_a           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         72 Report
RESPONSE: Reflection affected by beamstop
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        9-Tol
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H39 B2 P'
_chemical_formula_sum            'C30 H39 B2 P'
_chemical_formula_weight         452.20

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.2300(4)
_cell_length_b                   11.4470(5)
_cell_length_c                   11.7418(5)
_cell_angle_alpha                88.516(2)
_cell_angle_beta                 87.444(2)
_cell_angle_gamma                85.144(2)
_cell_volume                     1368.36(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.09


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.116
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7007
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 0.00 0.0460
-1.00 -1.00 0.00 0.0100
-1.00 1.00 -1.00 0.0480
1.00 -1.00 1.00 0.0610
-1.00 -1.00 1.00 0.0230
1.00 1.00 -1.00 0.0710
0.00 -1.00 -1.00 0.0970
0.00 1.00 1.00 0.0290
-1.00 1.00 0.00 0.0170
1.00 -1.00 0.00 0.0950
-2.00 0.00 -5.00 0.0760
1.00 1.00 6.00 0.0390

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            31559
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.000
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             5280
_reflns_number_gt                4586
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²+0.7486P] 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         5280
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
P1 P 0.75548(4) 0.33888(3) 0.58842(3) 0.02065(11) Uani 1 1 d . . . . .
B1 B 0.83243(16) 0.46941(14) 0.65640(14) 0.0197(3) Uani 1 1 d . . . . .
H1 H 0.9394(17) 0.4272(14) 0.6478(14) 0.025(4) Uiso 1 1 d . . . . .
C1 C 0.82603(14) 0.57885(13) 0.56828(12) 0.0202(3) Uani 1 1 d . . . . .
H1A H 0.867071 0.563493 0.495413 0.024 Uiso 1 1 calc R U . . .
C2 C 0.77115(14) 0.68991(12) 0.58158(12) 0.0196(3) Uani 1 1 d . . . . .
B2 B 0.67848(16) 0.72112(14) 0.68726(13) 0.0192(3) Uani 1 1 d . . . . .
C3 C 0.79453(14) 0.78032(12) 0.49047(12) 0.0192(3) Uani 1 1 d . . . . .
C4 C 0.83651(14) 0.88981(13) 0.51362(12) 0.0207(3) Uani 1 1 d . . . . .
H4 H 0.847958 0.909959 0.590307 0.025 Uiso 1 1 calc R U . . .
C6 C 0.84383(15) 0.94482(13) 0.31247(13) 0.0235(3) Uani 1 1 d . . . . .
C5 C 0.86179(15) 0.96984(13) 0.42582(13) 0.0225(3) Uani 1 1 d . . . . .
H5 H 0.891986 1.043166 0.443633 0.027 Uiso 1 1 calc R U . . .
C9 C 0.87031(19) 1.03217(15) 0.21793(14) 0.0365(4) Uani 1 1 d . . . . .
H9A H 0.938501 0.997717 0.164680 0.055 Uiso 1 1 calc R U . . .
H9B H 0.900073 1.102922 0.250226 0.055 Uiso 1 1 calc R U . . .
H9C H 0.789602 1.052716 0.177363 0.055 Uiso 1 1 calc R U . . .
C8 C 0.77568(14) 0.75606(13) 0.37636(12) 0.0222(3) Uani 1 1 d . . . . .
H8 H 0.745977 0.682661 0.358118 0.027 Uiso 1 1 calc R U . . .
C7 C 0.79943(15) 0.83680(13) 0.28942(12) 0.0232(3) Uani 1 1 d . . . . .
H7 H 0.785119 0.818000 0.212880 0.028 Uiso 1 1 calc R U . . .
C20 C 0.78167(14) 0.48487(12) 0.78823(12) 0.0191(3) Uani 1 1 d . . . . .
C21 C 0.66708(14) 0.55691(12) 0.81938(12) 0.0197(3) Uani 1 1 d . . . . .
C22 C 0.62977(15) 0.57686(13) 0.93361(13) 0.0234(3) Uani 1 1 d . . . . .
H22 H 0.552232 0.625696 0.951609 0.028 Uiso 1 1 calc R U . . .
C23 C 0.70357(16) 0.52685(14) 1.02119(12) 0.0256(3) Uani 1 1 d . . . . .
C24 C 0.81448(16) 0.45418(14) 0.99202(13) 0.0271(3) Uani 1 1 d . . . . .
H24 H 0.865444 0.418271 1.051052 0.033 Uiso 1 1 calc R U . . .
C25 C 0.85392(15) 0.43193(13) 0.87878(13) 0.0236(3) Uani 1 1 d . . . . .
C26 C 0.58605(14) 0.62362(12) 0.72955(12) 0.0210(3) Uani 1 1 d . . . . .
H26A H 0.501717 0.658822 0.763002 0.025 Uiso 1 1 calc R U . . .
H26B H 0.568253 0.572111 0.666593 0.025 Uiso 1 1 calc R U . . .
C27 C 0.66543(18) 0.55391(16) 1.14403(13) 0.0346(4) Uani 1 1 d . . . . .
H27A H 0.714218 0.497873 1.194216 0.052 Uiso 1 1 calc R U . . .
H27B H 0.570995 0.547762 1.157462 0.052 Uiso 1 1 calc R U . . .
H27C H 0.686316 0.633670 1.160111 0.052 Uiso 1 1 calc R U . . .
C28 C 0.97878(18) 0.35288(16) 0.85846(15) 0.0349(4) Uani 1 1 d . . . . .
H28A H 1.022755 0.338400 0.930551 0.052 Uiso 1 1 calc R U . . .
H28B H 1.037257 0.390908 0.803402 0.052 Uiso 1 1 calc R U . . .
H28C H 0.957082 0.278195 0.828296 0.052 Uiso 1 1 calc R U . . .
C30 C 0.66863(14) 0.84022(12) 0.75345(12) 0.0195(3) Uani 1 1 d . . . . .
C31 C 0.75598(15) 0.86303(13) 0.83754(12) 0.0234(3) Uani 1 1 d . . . . .
C32 C 0.73453(18) 0.96645(14) 0.89881(13) 0.0306(4) Uani 1 1 d . . . . .
H32 H 0.793871 0.981132 0.955715 0.037 Uiso 1 1 calc R U . . .
C33 C 0.62956(19) 1.04843(14) 0.87943(14) 0.0331(4) Uani 1 1 d . . . . .
C34 C 0.54603(17) 1.02691(14) 0.79366(14) 0.0301(4) Uani 1 1 d . . . . .
H34 H 0.475112 1.083034 0.777408 0.036 Uiso 1 1 calc R U . . .
C35 C 0.56422(15) 0.92458(13) 0.73097(13) 0.0238(3) Uani 1 1 d . . . . .
C36 C 0.87128(16) 0.77664(14) 0.86251(14) 0.0305(4) Uani 1 1 d . . . . .
H36A H 0.933077 0.814284 0.908116 0.046 Uiso 1 1 calc R U . . .
H36B H 0.915448 0.750700 0.790650 0.046 Uiso 1 1 calc R U . . .
H36C H 0.840266 0.708776 0.904982 0.046 Uiso 1 1 calc R U . . .
C37 C 0.6059(2) 1.15816(17) 0.94928(17) 0.0496(5) Uani 1 1 d . . . . .
H37A H 0.567180 1.222505 0.901711 0.074 Uiso 1 1 calc R U . . .
H37B H 0.689505 1.179429 0.976946 0.074 Uiso 1 1 calc R U . . .
H37C H 0.545706 1.143566 1.014392 0.074 Uiso 1 1 calc R U . . .
C38 C 0.47304(16) 0.90436(15) 0.63709(15) 0.0327(4) Uani 1 1 d . . . . .
H38A H 0.416297 0.976144 0.622977 0.049 Uiso 1 1 calc R U . . .
H38B H 0.418799 0.840483 0.660063 0.049 Uiso 1 1 calc R U . . .
H38C H 0.524843 0.883324 0.567287 0.049 Uiso 1 1 calc R U . . .
C40 C 0.57826(16) 0.33921(15) 0.59208(15) 0.0323(4) Uani 1 1 d . . . . .
H40A H 0.553843 0.264787 0.563352 0.048 Uiso 1 1 calc R U . . .
H40B H 0.541504 0.404138 0.544155 0.048 Uiso 1 1 calc R U . . .
H40C H 0.543553 0.348880 0.670726 0.048 Uiso 1 1 calc R U . . .
C41 C 0.80845(17) 0.20006(13) 0.65450(14) 0.0298(4) Uani 1 1 d . . . . .
H41A H 0.767678 0.137064 0.618006 0.045 Uiso 1 1 calc R U . . .
H41B H 0.782258 0.201049 0.735800 0.045 Uiso 1 1 calc R U . . .
H41C H 0.904204 0.186582 0.645626 0.045 Uiso 1 1 calc R U . . .
C42 C 0.80750(18) 0.32545(15) 0.43973(13) 0.0324(4) Uani 1 1 d . . . . .
H42A H 0.775486 0.254591 0.409603 0.049 Uiso 1 1 calc R U . . .
H42B H 0.903611 0.320135 0.432441 0.049 Uiso 1 1 calc R U . . .
H42C H 0.771580 0.394339 0.396582 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C41 1.8025(16) . ?
P1 C42 1.8089(16) . ?
P1 C40 1.8112(17) . ?
P1 B1 1.9510(16) . ?
B1 C1 1.603(2) . ?
B1 C20 1.620(2) . ?
B1 H1 1.159(17) . ?
C1 C2 1.356(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.495(2) . ?
C2 B2 1.558(2) . ?
B2 C26 1.579(2) . ?
B2 C30 1.580(2) . ?
C3 C4 1.396(2) . ?
C3 C8 1.400(2) . ?
C4 C5 1.391(2) . ?
C4 H4 0.9500 . ?
C6 C7 1.390(2) . ?
C6 C5 1.392(2) . ?
C6 C9 1.506(2) . ?
C5 H5 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 C7 1.387(2) . ?
C8 H8 0.9500 . ?
C7 H7 0.9500 . ?
C20 C21 1.415(2) . ?
C20 C25 1.416(2) . ?
C21 C22 1.397(2) . ?
C21 C26 1.521(2) . ?
C22 C23 1.386(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(2) . ?
C23 C27 1.510(2) . ?
C24 C25 1.396(2) . ?
C24 H24 0.9500 . ?
C25 C28 1.515(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.405(2) . ?
C30 C35 1.407(2) . ?
C31 C32 1.398(2) . ?
C31 C36 1.508(2) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(3) . ?
C33 C37 1.514(2) . ?
C34 C35 1.394(2) . ?
C34 H34 0.9500 . ?
C35 C38 1.510(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C41 P1 C42 105.21(8) . . ?
C41 P1 C40 103.72(8) . . ?
C42 P1 C40 105.49(8) . . ?
C41 P1 B1 112.08(8) . . ?
C42 P1 B1 110.93(8) . . ?
C40 P1 B1 118.34(7) . . ?
C1 B1 C20 120.99(12) . . ?
C1 B1 P1 108.98(10) . . ?
C20 B1 P1 111.08(10) . . ?
C1 B1 H1 105.5(8) . . ?
C20 B1 H1 112.3(8) . . ?
P1 B1 H1 94.7(8) . . ?
C2 C1 B1 130.04(13) . . ?
C2 C1 H1A 115.0 . . ?
B1 C1 H1A 115.0 . . ?
C1 C2 C3 119.20(13) . . ?
C1 C2 B2 120.31(13) . . ?
C3 C2 B2 120.40(12) . . ?
C2 B2 C26 115.79(12) . . ?
C2 B2 C30 126.00(13) . . ?
C26 B2 C30 118.21(12) . . ?
C4 C3 C8 117.38(13) . . ?
C4 C3 C2 122.70(13) . . ?
C8 C3 C2 119.92(13) . . ?
C5 C4 C3 120.86(13) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C7 C6 C5 117.78(13) . . ?
C7 C6 C9 121.01(14) . . ?
C5 C6 C9 121.21(14) . . ?
C4 C5 C6 121.46(14) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 C3 121.45(14) . . ?
C7 C8 H8 119.3 . . ?
C3 C8 H8 119.3 . . ?
C8 C7 C6 121.05(13) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C21 C20 C25 116.44(13) . . ?
C21 C20 B1 121.94(13) . . ?
C25 C20 B1 121.53(13) . . ?
C22 C21 C20 121.45(14) . . ?
C22 C21 C26 117.35(13) . . ?
C20 C21 C26 121.01(12) . . ?
C23 C22 C21 121.34(14) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 117.83(14) . . ?
C24 C23 C27 121.48(15) . . ?
C22 C23 C27 120.66(15) . . ?
C23 C24 C25 122.20(14) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C20 120.69(14) . . ?
C24 C25 C28 116.92(14) . . ?
C20 C25 C28 122.36(13) . . ?
C21 C26 B2 102.23(11) . . ?
C21 C26 H26A 111.3 . . ?
B2 C26 H26A 111.3 . . ?
C21 C26 H26B 111.3 . . ?
B2 C26 H26B 111.3 . . ?
H26A C26 H26B 109.2 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C30 C35 118.67(13) . . ?
C31 C30 B2 122.75(13) . . ?
C35 C30 B2 118.51(13) . . ?
C32 C31 C30 119.35(15) . . ?
C32 C31 C36 120.09(14) . . ?
C30 C31 C36 120.56(13) . . ?
C33 C32 C31 122.29(15) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C34 117.97(14) . . ?
C32 C33 C37 121.38(17) . . ?
C34 C33 C37 120.65(17) . . ?
C33 C34 C35 121.31(16) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C30 120.37(15) . . ?
C34 C35 C38 120.14(14) . . ?
C30 C35 C38 119.49(13) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P1 C40 H40A 109.5 . . ?
P1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
P1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
P1 C41 H41A 109.5 . . ?
P1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
P1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
P1 C42 H42A 109.5 . . ?
P1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
P1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 B1 C1 C2 -6.9(2) . . . . ?
P1 B1 C1 C2 123.64(15) . . . . ?
B1 C1 C2 C3 171.83(14) . . . . ?
B1 C1 C2 B2 -11.6(2) . . . . ?
C1 C2 B2 C26 -36.57(19) . . . . ?
C3 C2 B2 C26 139.95(13) . . . . ?
C1 C2 B2 C30 144.04(15) . . . . ?
C3 C2 B2 C30 -39.4(2) . . . . ?
C1 C2 C3 C4 -129.98(15) . . . . ?
B2 C2 C3 C4 53.5(2) . . . . ?
C1 C2 C3 C8 49.3(2) . . . . ?
B2 C2 C3 C8 -127.26(15) . . . . ?
C8 C3 C4 C5 -1.7(2) . . . . ?
C2 C3 C4 C5 177.59(13) . . . . ?
C3 C4 C5 C6 1.3(2) . . . . ?
C7 C6 C5 C4 0.1(2) . . . . ?
C9 C6 C5 C4 179.50(15) . . . . ?
C4 C3 C8 C7 0.9(2) . . . . ?
C2 C3 C8 C7 -178.46(14) . . . . ?
C3 C8 C7 C6 0.5(2) . . . . ?
C5 C6 C7 C8 -0.9(2) . . . . ?
C9 C6 C7 C8 179.65(15) . . . . ?
C1 B1 C20 C21 40.0(2) . . . . ?
P1 B1 C20 C21 -89.61(14) . . . . ?
C1 B1 C20 C25 -136.41(14) . . . . ?
P1 B1 C20 C25 93.94(14) . . . . ?
C25 C20 C21 C22 1.7(2) . . . . ?
B1 C20 C21 C22 -174.96(13) . . . . ?
C25 C20 C21 C26 176.54(13) . . . . ?
B1 C20 C21 C26 -0.1(2) . . . . ?
C20 C21 C22 C23 0.0(2) . . . . ?
C26 C21 C22 C23 -175.06(13) . . . . ?
C21 C22 C23 C24 -1.3(2) . . . . ?
C21 C22 C23 C27 177.06(14) . . . . ?
C22 C23 C24 C25 0.9(2) . . . . ?
C27 C23 C24 C25 -177.45(14) . . . . ?
C23 C24 C25 C20 0.8(2) . . . . ?
C23 C24 C25 C28 178.71(14) . . . . ?
C21 C20 C25 C24 -2.0(2) . . . . ?
B1 C20 C25 C24 174.59(13) . . . . ?
C21 C20 C25 C28 -179.84(14) . . . . ?
B1 C20 C25 C28 -3.2(2) . . . . ?
C22 C21 C26 B2 104.33(14) . . . . ?
C20 C21 C26 B2 -70.75(15) . . . . ?
C2 B2 C26 C21 92.88(14) . . . . ?
C30 B2 C26 C21 -87.68(14) . . . . ?
C2 B2 C30 C31 -82.54(19) . . . . ?
C26 B2 C30 C31 98.08(17) . . . . ?
C2 B2 C30 C35 100.57(17) . . . . ?
C26 B2 C30 C35 -78.81(17) . . . . ?
C35 C30 C31 C32 2.1(2) . . . . ?
B2 C30 C31 C32 -174.82(14) . . . . ?
C35 C30 C31 C36 -178.44(13) . . . . ?
B2 C30 C31 C36 4.7(2) . . . . ?
C30 C31 C32 C33 -0.2(2) . . . . ?
C36 C31 C32 C33 -179.69(15) . . . . ?
C31 C32 C33 C34 -1.8(2) . . . . ?
C31 C32 C33 C37 178.14(16) . . . . ?
C32 C33 C34 C35 1.9(2) . . . . ?
C37 C33 C34 C35 -178.02(16) . . . . ?
C33 C34 C35 C30 0.0(2) . . . . ?
C33 C34 C35 C38 -179.11(15) . . . . ?
C31 C30 C35 C34 -2.0(2) . . . . ?
B2 C30 C35 C34 175.06(14) . . . . ?
C31 C30 C35 C38 177.11(14) . . . . ?
B2 C30 C35 C38 -5.9(2) . . . . ?

_refine_diff_density_max         0.301
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.042



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
####################################################################### 
# 
# 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_eee_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2076374'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_eee_a_sq            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.5 Ratio
RESPONSE: potential disordered in cyclohexyl and SiMe3 groups, which were not modelled
;
_vrf_PLAT906_eee_a_sq            
;
PROBLEM: Large K Value in the Analysis of Variance ......      3.624 Check
RESPONSE: Crystal diffracted poorly at higher angles
;
_vrf_PLAT977_eee_a_sq            
;
PROBLEM: Check Negative Difference Density on H25C             -0.31 eA-3
RESPONSE: potential disordered in SiMe3 group, which was not modelled
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        11-TMS
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H47 B2 Br P2 Si'
_chemical_formula_sum            'C27 H47 B2 Br P2 Si'
_chemical_formula_weight         563.20

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   17.197(5)
_cell_length_b                   13.698(4)
_cell_length_c                   29.410(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6928(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9791
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      27.09


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.326
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            61711
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.352
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6816
_reflns_number_gt                6121
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+21.8757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6816
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_restrained_S_all      1.263
_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
B1 B 0.3370(2) 0.4715(3) 0.36771(13) 0.0156(8) Uani 1 1 d . . . . .
Br1 Br 0.35166(2) 0.36679(2) 0.41975(2) 0.01868(9) Uani 1 1 d . . . . .
P1 P 0.30113(5) 0.58795(6) 0.39817(3) 0.01287(17) Uani 1 1 d . . . . .
Si1 Si 0.30117(6) 0.53688(7) 0.23605(3) 0.0201(2) Uani 1 1 d . . . . .
C1 C 0.28823(19) 0.4473(2) 0.32420(11) 0.0154(7) Uani 1 1 d . . . . .
H1 H 0.242966 0.408582 0.320095 0.018 Uiso 1 1 calc R U . . .
B2 B 0.4070(2) 0.5192(3) 0.32636(13) 0.0152(8) Uani 1 1 d . . . . .
P2 P 0.47943(5) 0.41470(7) 0.31590(3) 0.0189(2) Uani 1 1 d . . . . .
C2 C 0.33140(18) 0.4995(2) 0.29426(11) 0.0146(7) Uani 1 1 d . . . . .
C3 C 0.44463(19) 0.6262(2) 0.33066(11) 0.0165(7) Uani 1 1 d . . . . .
C4 C 0.5231(2) 0.6499(3) 0.32407(13) 0.0248(8) Uani 1 1 d . . . . .
H4 H 0.557437 0.599620 0.314484 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5531(2) 0.7422(3) 0.33073(15) 0.0295(9) Uani 1 1 d . . . . .
H5 H 0.606944 0.754021 0.325962 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5050(2) 0.8175(3) 0.34433(13) 0.0262(8) Uani 1 1 d . . . . .
H6 H 0.525220 0.881305 0.348861 0.031 Uiso 1 1 calc R U . . .
C9 C 0.31245(18) 0.6868(2) 0.35722(11) 0.0134(7) Uani 1 1 d . . . . .
H9A H 0.283345 0.670496 0.329196 0.016 Uiso 1 1 calc R U . . .
H9AB H 0.289762 0.747297 0.370038 0.016 Uiso 1 1 calc R U . . .
C8 C 0.39676(19) 0.7051(2) 0.34526(11) 0.0154(7) Uani 1 1 d . . . . .
C7 C 0.4266(2) 0.7982(2) 0.35126(12) 0.0197(7) Uani 1 1 d . . . . .
H7 H 0.392847 0.849597 0.360259 0.024 Uiso 1 1 calc R U . . .
C14 C 0.4825(2) 0.6271(3) 0.49184(14) 0.0295(9) Uani 1 1 d . . . . .
H14A H 0.539448 0.618717 0.488938 0.035 Uiso 1 1 calc R U . . .
H14B H 0.463453 0.579478 0.514587 0.035 Uiso 1 1 calc R U . . .
C13 C 0.4648(2) 0.7306(3) 0.50827(15) 0.0330(10) Uani 1 1 d . . . . .
H13A H 0.488897 0.741115 0.538444 0.040 Uiso 1 1 calc R U . . .
H13B H 0.487331 0.778497 0.486795 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3776(2) 0.7459(3) 0.51159(14) 0.0310(9) Uani 1 1 d . . . . .
H12A H 0.367051 0.814307 0.520594 0.037 Uiso 1 1 calc R U . . .
H12B H 0.356210 0.702685 0.535469 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3371(2) 0.7245(3) 0.46665(13) 0.0235(8) Uani 1 1 d . . . . .
H11A H 0.353984 0.772692 0.443574 0.028 Uiso 1 1 calc R U . . .
H11B H 0.280156 0.731308 0.470629 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3559(2) 0.6207(2) 0.44975(11) 0.0176(7) Uani 1 1 d . . . . .
H10 H 0.337837 0.575112 0.474121 0.021 Uiso 1 1 calc R U . . .
C15 C 0.4440(2) 0.6066(3) 0.44604(12) 0.0211(8) Uani 1 1 d . . . . .
H15A H 0.455489 0.538854 0.436467 0.025 Uiso 1 1 calc R U . . .
H15B H 0.465210 0.651485 0.422750 0.025 Uiso 1 1 calc R U . . .
C16 C 0.19824(18) 0.5939(2) 0.41491(11) 0.0157(7) Uani 1 1 d . . . . .
H16 H 0.189102 0.660261 0.428021 0.019 Uiso 1 1 calc R U . . .
C17 C 0.1774(2) 0.5193(3) 0.45192(13) 0.0260(9) Uani 1 1 d . . . . .
H17A H 0.212229 0.528215 0.478402 0.031 Uiso 1 1 calc R U . . .
H17B H 0.185042 0.452405 0.440042 0.031 Uiso 1 1 calc R U . . .
C18 C 0.0925(2) 0.5324(3) 0.46691(14) 0.0318(10) Uani 1 1 d . . . . .
H18A H 0.079309 0.481669 0.489622 0.038 Uiso 1 1 calc R U . . .
H18B H 0.086420 0.596932 0.481642 0.038 Uiso 1 1 calc R U . . .
C19 C 0.0368(2) 0.5252(3) 0.42736(14) 0.0300(9) Uani 1 1 d . . . . .
H19A H -0.016595 0.539928 0.437960 0.036 Uiso 1 1 calc R U . . .
H19B H 0.037140 0.457667 0.415348 0.036 Uiso 1 1 calc R U . . .
C20 C 0.0588(2) 0.5955(3) 0.38974(13) 0.0259(8) Uani 1 1 d . . . . .
H20A H 0.050873 0.663267 0.400474 0.031 Uiso 1 1 calc R U . . .
H20B H 0.024145 0.584758 0.363304 0.031 Uiso 1 1 calc R U . . .
C21 C 0.14359(19) 0.5827(3) 0.37475(12) 0.0210(7) Uani 1 1 d . . . . .
H21A H 0.150469 0.517205 0.361077 0.025 Uiso 1 1 calc R U . . .
H21B H 0.156441 0.632073 0.351348 0.025 Uiso 1 1 calc R U . . .
C22 C 0.5467(2) 0.3948(3) 0.36221(14) 0.0287(9) Uani 1 1 d . . . . .
H22A H 0.581351 0.340366 0.354680 0.043 Uiso 1 1 calc R U . . .
H22B H 0.517661 0.379367 0.389951 0.043 Uiso 1 1 calc R U . . .
H22C H 0.577639 0.454014 0.367100 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5405(2) 0.4216(3) 0.26552(14) 0.0289(9) Uani 1 1 d . . . . .
H23A H 0.569903 0.360720 0.262270 0.043 Uiso 1 1 calc R U . . .
H23B H 0.576701 0.476460 0.268521 0.043 Uiso 1 1 calc R U . . .
H23C H 0.507763 0.431322 0.238620 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4311(2) 0.2988(3) 0.30765(14) 0.0258(8) Uani 1 1 d . . . . .
H24A H 0.401446 0.300472 0.279204 0.039 Uiso 1 1 calc R U . . .
H24B H 0.395707 0.286535 0.333125 0.039 Uiso 1 1 calc R U . . .
H24C H 0.469983 0.246592 0.306132 0.039 Uiso 1 1 calc R U . . .
C25 C 0.3852(3) 0.5883(4) 0.20358(16) 0.0473(13) Uani 1 1 d . . . . .
H25A H 0.423392 0.536651 0.197916 0.071 Uiso 1 1 calc R U . . .
H25B H 0.409422 0.640680 0.221293 0.071 Uiso 1 1 calc R U . . .
H25C H 0.366702 0.614495 0.174515 0.071 Uiso 1 1 calc R U . . .
C26 C 0.2602(3) 0.4282(3) 0.20572(14) 0.0383(10) Uani 1 1 d . . . . .
H26A H 0.235350 0.449384 0.177407 0.057 Uiso 1 1 calc R U . . .
H26B H 0.221643 0.396094 0.225162 0.057 Uiso 1 1 calc R U . . .
H26C H 0.302225 0.382252 0.198719 0.057 Uiso 1 1 calc R U . . .
C27 C 0.2239(2) 0.6325(3) 0.23837(14) 0.0321(9) Uani 1 1 d . . . . .
H27A H 0.203917 0.644558 0.207661 0.048 Uiso 1 1 calc R U . . .
H27B H 0.245746 0.693035 0.250706 0.048 Uiso 1 1 calc R U . . .
H27C H 0.181337 0.610161 0.257959 0.048 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.566(5) . ?
B1 B2 1.832(5) . ?
B1 P1 1.930(4) . ?
B1 Br1 2.113(4) . ?
P1 C9 1.823(3) . ?
P1 C16 1.838(3) . ?
P1 C10 1.841(3) . ?
Si1 C2 1.861(4) . ?
Si1 C27 1.868(4) . ?
Si1 C25 1.869(4) . ?
Si1 C26 1.873(4) . ?
C1 C2 1.355(5) . ?
C1 H1 0.9500 . ?
B2 C3 1.607(5) . ?
B2 C2 1.629(5) . ?
B2 P2 1.922(4) . ?
P2 C22 1.808(4) . ?
P2 C24 1.808(4) . ?
P2 C23 1.818(4) . ?
C3 C4 1.400(5) . ?
C3 C8 1.425(5) . ?
C4 C5 1.381(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(5) . ?
C6 H6 0.9500 . ?
C9 C8 1.513(4) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C8 C7 1.386(5) . ?
C7 H7 0.9500 . ?
C14 C15 1.527(5) . ?
C14 C13 1.528(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C13 C12 1.517(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C12 C11 1.523(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C11 C10 1.541(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 C15 1.531(5) . ?
C10 H10 1.0000 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.517(5) . ?
C16 C17 1.535(5) . ?
C16 H16 1.0000 . ?
C17 C18 1.536(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.510(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.515(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.534(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 B2 83.4(2) . . ?
C1 B1 P1 112.5(2) . . ?
B2 B1 P1 102.9(2) . . ?
C1 B1 Br1 120.8(2) . . ?
B2 B1 Br1 130.1(2) . . ?
P1 B1 Br1 105.24(18) . . ?
C9 P1 C16 104.29(15) . . ?
C9 P1 C10 107.98(15) . . ?
C16 P1 C10 105.12(16) . . ?
C9 P1 B1 105.85(16) . . ?
C16 P1 B1 117.93(16) . . ?
C10 P1 B1 114.84(16) . . ?
C2 Si1 C27 110.98(17) . . ?
C2 Si1 C25 110.96(18) . . ?
C27 Si1 C25 107.7(2) . . ?
C2 Si1 C26 108.94(17) . . ?
C27 Si1 C26 107.9(2) . . ?
C25 Si1 C26 110.3(2) . . ?
C2 C1 B1 97.2(3) . . ?
C2 C1 H1 131.4 . . ?
B1 C1 H1 131.4 . . ?
C3 B2 C2 121.2(3) . . ?
C3 B2 B1 122.5(3) . . ?
C2 B2 B1 78.5(2) . . ?
C3 B2 P2 115.5(2) . . ?
C2 B2 P2 107.5(2) . . ?
B1 B2 P2 105.5(2) . . ?
C22 P2 C24 105.26(19) . . ?
C22 P2 C23 104.60(19) . . ?
C24 P2 C23 101.62(18) . . ?
C22 P2 B2 113.97(18) . . ?
C24 P2 B2 112.19(17) . . ?
C23 P2 B2 117.76(18) . . ?
C1 C2 B2 98.5(3) . . ?
C1 C2 Si1 126.1(3) . . ?
B2 C2 Si1 135.3(2) . . ?
C4 C3 C8 115.0(3) . . ?
C4 C3 B2 126.0(3) . . ?
C8 C3 B2 118.9(3) . . ?
C5 C4 C3 123.6(3) . . ?
C5 C4 H4 118.2 . . ?
C3 C4 H4 118.2 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 118.8(3) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C8 C9 P1 112.3(2) . . ?
C8 C9 H9A 109.2 . . ?
P1 C9 H9A 109.2 . . ?
C8 C9 H9AB 109.2 . . ?
P1 C9 H9AB 109.2 . . ?
H9A C9 H9AB 107.9 . . ?
C7 C8 C3 121.5(3) . . ?
C7 C8 C9 118.5(3) . . ?
C3 C8 C9 119.9(3) . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C15 C14 C13 111.3(3) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C12 C13 C14 110.2(3) . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C13 C12 C11 111.7(3) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C12 C11 C10 111.2(3) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C15 C10 C11 110.3(3) . . ?
C15 C10 P1 114.6(2) . . ?
C11 C10 P1 112.5(2) . . ?
C15 C10 H10 106.2 . . ?
C11 C10 H10 106.2 . . ?
P1 C10 H10 106.2 . . ?
C14 C15 C10 110.1(3) . . ?
C14 C15 H15A 109.6 . . ?
C10 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C10 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
C21 C16 C17 109.9(3) . . ?
C21 C16 P1 112.5(2) . . ?
C17 C16 P1 112.7(2) . . ?
C21 C16 H16 107.1 . . ?
C17 C16 H16 107.1 . . ?
P1 C16 H16 107.1 . . ?
C16 C17 C18 110.4(3) . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 112.0(3) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C20 111.3(3) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 112.0(3) . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C16 C21 C20 110.7(3) . . ?
C16 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
P2 C22 H22A 109.5 . . ?
P2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23A 109.5 . . ?
P2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24A 109.5 . . ?
P2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B2 B1 C1 C2 -11.7(2) . . . . ?
P1 B1 C1 C2 89.5(3) . . . . ?
Br1 B1 C1 C2 -145.1(2) . . . . ?
C1 B1 B2 C3 129.7(3) . . . . ?
P1 B1 B2 C3 18.0(4) . . . . ?
Br1 B1 B2 C3 -105.1(3) . . . . ?
C1 B1 B2 C2 9.9(2) . . . . ?
P1 B1 B2 C2 -101.8(2) . . . . ?
Br1 B1 B2 C2 135.1(3) . . . . ?
C1 B1 B2 P2 -95.4(2) . . . . ?
P1 B1 B2 P2 152.99(17) . . . . ?
Br1 B1 B2 P2 29.9(4) . . . . ?
B1 C1 C2 B2 13.3(3) . . . . ?
B1 C1 C2 Si1 -163.7(2) . . . . ?
C3 B2 C2 C1 -132.7(3) . . . . ?
B1 B2 C2 C1 -11.5(2) . . . . ?
P2 B2 C2 C1 91.3(3) . . . . ?
C3 B2 C2 Si1 43.9(5) . . . . ?
B1 B2 C2 Si1 165.1(3) . . . . ?
P2 B2 C2 Si1 -92.1(3) . . . . ?
C27 Si1 C2 C1 70.2(3) . . . . ?
C25 Si1 C2 C1 -170.0(3) . . . . ?
C26 Si1 C2 C1 -48.4(3) . . . . ?
C27 Si1 C2 B2 -105.6(3) . . . . ?
C25 Si1 C2 B2 14.2(4) . . . . ?
C26 Si1 C2 B2 135.8(3) . . . . ?
C2 B2 C3 C4 -127.6(4) . . . . ?
B1 B2 C3 C4 136.1(4) . . . . ?
P2 B2 C3 C4 5.2(5) . . . . ?
C2 B2 C3 C8 56.7(4) . . . . ?
B1 B2 C3 C8 -39.6(5) . . . . ?
P2 B2 C3 C8 -170.5(3) . . . . ?
C8 C3 C4 C5 -0.3(6) . . . . ?
B2 C3 C4 C5 -176.2(4) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C16 P1 C9 C8 170.3(2) . . . . ?
C10 P1 C9 C8 58.8(3) . . . . ?
B1 P1 C9 C8 -64.6(3) . . . . ?
C4 C3 C8 C7 1.4(5) . . . . ?
B2 C3 C8 C7 177.5(3) . . . . ?
C4 C3 C8 C9 -175.0(3) . . . . ?
B2 C3 C8 C9 1.1(5) . . . . ?
P1 C9 C8 C7 -124.3(3) . . . . ?
P1 C9 C8 C3 52.2(4) . . . . ?
C3 C8 C7 C6 -1.6(5) . . . . ?
C9 C8 C7 C6 174.8(3) . . . . ?
C5 C6 C7 C8 0.8(6) . . . . ?
C15 C14 C13 C12 57.3(5) . . . . ?
C14 C13 C12 C11 -55.8(5) . . . . ?
C13 C12 C11 C10 55.5(4) . . . . ?
C12 C11 C10 C15 -55.7(4) . . . . ?
C12 C11 C10 P1 174.9(3) . . . . ?
C9 P1 C10 C15 -77.4(3) . . . . ?
C16 P1 C10 C15 171.7(2) . . . . ?
B1 P1 C10 C15 40.4(3) . . . . ?
C9 P1 C10 C11 49.7(3) . . . . ?
C16 P1 C10 C11 -61.2(3) . . . . ?
B1 P1 C10 C11 167.5(2) . . . . ?
C13 C14 C15 C10 -58.2(4) . . . . ?
C11 C10 C15 C14 56.8(4) . . . . ?
P1 C10 C15 C14 -174.9(2) . . . . ?
C9 P1 C16 C21 58.5(3) . . . . ?
C10 P1 C16 C21 172.0(2) . . . . ?
B1 P1 C16 C21 -58.5(3) . . . . ?
C9 P1 C16 C17 -176.6(3) . . . . ?
C10 P1 C16 C17 -63.1(3) . . . . ?
B1 P1 C16 C17 66.4(3) . . . . ?
C21 C16 C17 C18 -57.6(4) . . . . ?
P1 C16 C17 C18 176.1(3) . . . . ?
C16 C17 C18 C19 56.1(4) . . . . ?
C17 C18 C19 C20 -53.9(4) . . . . ?
C18 C19 C20 C21 53.8(4) . . . . ?
C17 C16 C21 C20 57.7(4) . . . . ?
P1 C16 C21 C20 -175.9(2) . . . . ?
C19 C20 C21 C16 -56.2(4) . . . . ?

_refine_diff_density_max         0.521
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.079




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Et2O'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_FaSc029_MiDo_a
_database_code_depnum_ccdc_archive 'CCDC 2076370'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT250_FaSc029_MiDo_a      
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.3 Note
RESPONSE: Disorder in benzene solvent molecule
;
_vrf_PLAT906_FaSc029_MiDo_a      
;
PROBLEM: Large K Value in the Analysis of Variance ......      3.365 Check
RESPONSE: crystal poorly diffacting at higher angles
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        7(Tn)-Fc
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H32 B2 Fe N4 S2, C6 H6'
_chemical_formula_sum            'C36 H38 B2 Fe N4 S2'
_chemical_formula_weight         668.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.3590(5)
_cell_length_b                   9.7472(6)
_cell_length_c                   20.9676(13)
_cell_angle_alpha                87.181(2)
_cell_angle_beta                 80.992(2)
_cell_angle_gamma                76.775(2)
_cell_volume                     1642.40(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7012
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.68


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    0.619
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0440
0.00 0.00 1.00 0.0490
1.00 0.00 0.00 0.1050
-1.00 0.00 0.00 0.0490
1.00 -1.00 -1.00 0.0870
0.00 1.00 1.00 0.1010
0.00 -1.00 -1.00 0.0860
1.00 1.00 1.00 0.1220
-1.00 1.00 0.00 0.0670
0.00 1.00 0.00 0.0990
0.00 -1.00 0.00 0.1100
-1.00 1.00 -1.00 0.0720
-1.00 -1.00 0.00 0.0890
1.00 1.00 -1.00 0.1270
-1.00 -1.00 1.00 0.0890

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            30389
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.983
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6479
_reflns_number_gt                5282
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The asymmetric unit contains one benzene molecule (RESI 41 and 42 BENZ), 
which was modelled as twofold disordered by rotation in a 54:46 ratio using AFIX 66 and SIMU restraints.

Both thienyl groups were modelled as twofold flip disordered with the exception of the boron-bound carbon atoms C40 and C50.
The disorder of RESI 11 and 12 THI1 was refined to a 89:11 ratio. 
The disorder of RESI 21 and 22 THI1 was refined to a 84:16 ratio.
ADPs within these disorders were restrained with SIMU 0.005.

The Cp group (RESI 31 and 32 CP) was modelled as twofold disordered by rotation in a 58:42 ratio.
ADPs within this disorder were restrained with SIMU 0.01.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+1.0327P] 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         6479
_refine_ls_number_parameters     561
_refine_ls_number_restraints     540
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.0960
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.042
_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_1 Fe 0.99924(4) 0.16259(3) 0.35772(2) 0.02186(11) Uani 1 1 d . . . . .
N1_1 N 1.0105(2) 0.6592(2) 0.16074(8) 0.0162(4) Uani 1 1 d . . . . .
B1_1 B 0.8731(3) 0.5869(3) 0.19662(12) 0.0134(5) Uani 1 1 d . . . . .
N2_1 N 0.7396(2) 0.83568(19) 0.23638(9) 0.0156(4) Uani 1 1 d . . . . .
B2_1 B 0.6816(3) 0.6229(3) 0.31364(12) 0.0121(5) Uani 1 1 d . . . . .
N3_1 N 0.4120(2) 0.52169(19) 0.35801(9) 0.0152(4) Uani 1 1 d . . . . .
N4_1 N 0.3893(2) 0.63814(19) 0.26938(9) 0.0142(4) Uani 1 1 d . . . . .
C1_1 C 0.9230(3) 0.4605(2) 0.24666(10) 0.0141(5) Uani 1 1 d . . . . .
H1A_1 H 1.016037 0.384055 0.236821 0.017 Uiso 1 1 calc R U . . .
C2_1 C 0.8225(3) 0.4714(2) 0.30356(10) 0.0119(4) Uani 1 1 d . . . . .
C3_1 C 0.8264(3) 0.3524(2) 0.35073(10) 0.0137(5) Uani 1 1 d . . . . .
C4_1 C 0.7584(3) 0.2342(2) 0.34239(11) 0.0200(5) Uani 1 1 d . . . . .
H4_1 H 0.714306 0.216973 0.305214 0.024 Uiso 1 1 calc R U . . .
C5_1 C 0.7667(3) 0.1461(2) 0.39847(12) 0.0236(5) Uani 1 1 d . . . . .
H5_1 H 0.729073 0.060938 0.405374 0.028 Uiso 1 1 calc R U . . .
C6_1 C 0.8414(3) 0.2085(2) 0.44207(11) 0.0203(5) Uani 1 1 d . . . . .
H6_1 H 0.862785 0.172417 0.483563 0.024 Uiso 1 1 calc R U . . .
C7_1 C 0.8788(3) 0.3348(2) 0.41298(10) 0.0161(5) Uani 1 1 d . . . . .
H7_1 H 0.929991 0.397127 0.431785 0.019 Uiso 1 1 calc R U . . .
C20_1 C 0.7511(3) 0.7010(2) 0.24718(10) 0.0117(4) Uani 1 1 d . . . . .
C21_1 C 0.9725(3) 0.7994(3) 0.15139(11) 0.0206(5) Uani 1 1 d . . . . .
H21_1 H 1.043529 0.839254 0.119662 0.025 Uiso 1 1 calc R U . . .
C22_1 C 0.8396(3) 0.8875(2) 0.18423(11) 0.0210(5) Uani 1 1 d . . . . .
H22_1 H 0.813336 0.984463 0.172274 0.025 Uiso 1 1 calc R U . . .
C23_1 C 1.1555(3) 0.5748(3) 0.12096(12) 0.0253(6) Uani 1 1 d . . . . .
H23A_1 H 1.222590 0.509343 0.148660 0.038 Uiso 1 1 calc R U . . .
H23B_1 H 1.222433 0.637068 0.097686 0.038 Uiso 1 1 calc R U . . .
H23C_1 H 1.118735 0.521324 0.089875 0.038 Uiso 1 1 calc R U . . .
C24_1 C 0.6292(3) 0.9461(2) 0.27870(12) 0.0231(5) Uani 1 1 d . . . . .
H24A_1 H 0.574276 1.022676 0.252150 0.035 Uiso 1 1 calc R U . . .
H24B_1 H 0.694975 0.983045 0.305690 0.035 Uiso 1 1 calc R U . . .
H24C_1 H 0.545132 0.905801 0.306339 0.035 Uiso 1 1 calc R U . . .
C30_1 C 0.4932(3) 0.5982(2) 0.31399(10) 0.0120(4) Uani 1 1 d . . . . .
C31_1 C 0.2632(3) 0.5121(2) 0.34020(11) 0.0196(5) Uani 1 1 d . . . . .
H31_1 H 0.185464 0.462892 0.362952 0.024 Uiso 1 1 calc R U . . .
C32_1 C 0.2485(3) 0.5849(2) 0.28496(11) 0.0188(5) Uani 1 1 d . . . . .
H32_1 H 0.158575 0.597554 0.261012 0.023 Uiso 1 1 calc R U . . .
C33_1 C 0.4578(3) 0.4650(3) 0.42030(11) 0.0230(5) Uani 1 1 d . . . . .
H33A_1 H 0.464881 0.363205 0.422224 0.035 Uiso 1 1 calc R U . . .
H33B_1 H 0.373339 0.510679 0.455287 0.035 Uiso 1 1 calc R U . . .
H33C_1 H 0.565763 0.483369 0.425067 0.035 Uiso 1 1 calc R U . . .
C34_1 C 0.4078(3) 0.7312(2) 0.21279(11) 0.0186(5) Uani 1 1 d . . . . .
H34A_1 H 0.309147 0.745363 0.191313 0.028 Uiso 1 1 calc R U . . .
H34B_1 H 0.506503 0.688057 0.182666 0.028 Uiso 1 1 calc R U . . .
H34C_1 H 0.420205 0.822337 0.226613 0.028 Uiso 1 1 calc R U . . .
C40_1 C 0.7790(3) 0.5338(2) 0.14319(10) 0.0155(5) Uani 1 1 d . . . . .
C50_1 C 0.6856(3) 0.7005(2) 0.37998(10) 0.0121(4) Uani 1 1 d . . . . .
S1_11 S 0.68475(10) 0.39214(8) 0.15931(4) 0.0218(2) Uani 0.894(3) 1 d . U P A 1
C41_11 C 0.6164(4) 0.4049(4) 0.08512(15) 0.0237(7) Uani 0.894(3) 1 d . U P A 1
H41_11 H 0.554092 0.344597 0.071442 0.028 Uiso 0.894(3) 1 calc R U P A 1
C42_11 C 0.6639(5) 0.5132(4) 0.04864(18) 0.0246(8) Uani 0.894(3) 1 d . U P A 1
H42_11 H 0.638299 0.538620 0.006463 0.030 Uiso 0.894(3) 1 calc R U P A 1
C43_11 C 0.7551(9) 0.5814(6) 0.0818(3) 0.0271(12) Uani 0.894(3) 1 d . U P A 1
H43_11 H 0.798996 0.657909 0.062690 0.033 Uiso 0.894(3) 1 calc R U P A 1
S1_12 S 0.772(2) 0.6112(15) 0.0719(7) 0.0233(17) Uani 0.106(3) 1 d . U P A 2
C41_12 C 0.659(5) 0.469(4) 0.057(2) 0.0238(16) Uani 0.106(3) 1 d . U P A 2
H41_12 H 0.624087 0.457508 0.016733 0.029 Uiso 0.106(3) 1 calc R U P A 2
C42_12 C 0.637(4) 0.392(4) 0.1071(14) 0.0239(16) Uani 0.106(3) 1 d . U P A 2
H42_12 H 0.575584 0.320200 0.112189 0.029 Uiso 0.106(3) 1 calc R U P A 2
C43_12 C 0.712(4) 0.431(4) 0.1494(17) 0.024(2) Uani 0.106(3) 1 d . U P A 2
H43_12 H 0.718266 0.376525 0.188250 0.029 Uiso 0.106(3) 1 calc R U P A 2
S2_21 S 0.87305(10) 0.70668(14) 0.40288(6) 0.0158(2) Uani 0.840(3) 1 d . U P B
1
C51_21 C 0.7825(5) 0.7979(4) 0.47278(16) 0.0148(7) Uani 0.840(3) 1 d . U P B 1
H51_21 H 0.842423 0.826393 0.502770 0.018 Uiso 0.840(3) 1 calc R U P B 1
C52_21 C 0.6127(4) 0.8237(6) 0.4791(3) 0.0160(8) Uani 0.840(3) 1 d . U P B 1
H52_21 H 0.539118 0.873695 0.513846 0.019 Uiso 0.840(3) 1 calc R U P B 1
C53_21 C 0.5606(8) 0.7655(7) 0.4267(4) 0.0178(12) Uani 0.840(3) 1 d . U P B 1
H53_21 H 0.446688 0.771386 0.424322 0.021 Uiso 0.840(3) 1 calc R U P B 1
S2_22 S 0.5236(12) 0.7944(10) 0.4301(6) 0.0188(13) Uani 0.160(3) 1 d . U P B 2
C51_22 C 0.655(4) 0.825(4) 0.4795(16) 0.0165(16) Uani 0.160(3) 1 d . U P B 2
H51_22 H 0.617259 0.873846 0.519146 0.020 Uiso 0.160(3) 1 calc R U P B 2
C52_22 C 0.810(3) 0.777(3) 0.4583(11) 0.0164(15) Uani 0.160(3) 1 d . U P B 2
H52_22 H 0.898868 0.788216 0.479376 0.020 Uiso 0.160(3) 1 calc R U P B 2
C53_22 C 0.829(3) 0.708(3) 0.4013(15) 0.017(2) Uani 0.160(3) 1 d . U P B 2
H53_22 H 0.935572 0.668780 0.378155 0.020 Uiso 0.160(3) 1 calc R U P B 2
C8_31 C 1.2056(8) 0.0175(7) 0.3826(3) 0.0190(14) Uani 0.575(12) 1 d . U P C 1
H8_31 H 1.215156 -0.025365 0.423900 0.023 Uiso 0.575(12) 1 calc R U P C 1
C9_31 C 1.1374(9) -0.0325(6) 0.3344(4) 0.0229(16) Uani 0.575(12) 1 d . U P C 1
H9_31 H 1.092523 -0.114119 0.337045 0.028 Uiso 0.575(12) 1 calc R U P C 1
C10_31 C 1.1474(12) 0.0627(12) 0.2795(5) 0.0208(17) Uani 0.575(12) 1 d . U P C
1
H10_31 H 1.111641 0.055314 0.239260 0.025 Uiso 0.575(12) 1 calc R U P C 1
C11_31 C 1.224(2) 0.1728(15) 0.2984(9) 0.0140(18) Uani 0.575(12) 1 d . U P C 1
H11_31 H 1.244903 0.251293 0.272586 0.017 Uiso 0.575(12) 1 calc R U P C 1
C12_31 C 1.2588(8) 0.1423(8) 0.3606(4) 0.0173(13) Uani 0.575(12) 1 d . U P C 1
H12_31 H 1.310064 0.195867 0.384483 0.021 Uiso 0.575(12) 1 calc R U P C 1
C8_32 C 1.1644(12) -0.0232(11) 0.3660(5) 0.0220(19) Uani 0.425(12) 1 d . U P C
2
H8_32 H 1.165565 -0.084715 0.402641 0.026 Uiso 0.425(12) 1 calc R U P C 2
C9_32 C 1.0883(11) -0.0339(8) 0.3111(5) 0.0212(18) Uani 0.425(12) 1 d . U P C 2
H9_32 H 1.030351 -0.103920 0.304304 0.025 Uiso 0.425(12) 1 calc R U P C 2
C10_32 C 1.1143(16) 0.0785(16) 0.2680(7) 0.019(2) Uani 0.425(12) 1 d . U P C 2
H10_32 H 1.073959 0.098382 0.227805 0.023 Uiso 0.425(12) 1 calc R U P C 2
C11_32 C 1.206(3) 0.152(2) 0.2937(12) 0.017(3) Uani 0.425(12) 1 d . U P C 2
H11_32 H 1.243563 0.230651 0.273506 0.020 Uiso 0.425(12) 1 calc R U P C 2
C12_32 C 1.2379(12) 0.0942(12) 0.3570(6) 0.0209(18) Uani 0.425(12) 1 d . U P C
2
H12_32 H 1.296129 0.128235 0.386019 0.025 Uiso 0.425(12) 1 calc R U P C 2
C1_41 C 0.4229(11) -0.0147(17) 0.0966(5) 0.039(3) Uani 0.54(2) 1 d G U P D 1
H1_41 H 0.519224 -0.053767 0.115909 0.047 Uiso 0.54(2) 1 calc R U P D 1
C2_41 C 0.3795(13) -0.0890(10) 0.0496(6) 0.039(2) Uani 0.54(2) 1 d G U P D 1
H2_41 H 0.446189 -0.178806 0.036673 0.047 Uiso 0.54(2) 1 calc R U P D 1
C3_41 C 0.2387(17) -0.0319(14) 0.0214(6) 0.046(3) Uani 0.54(2) 1 d G U P D 1
H3_41 H 0.209007 -0.082672 -0.010796 0.055 Uiso 0.54(2) 1 calc R U P D 1
C4_41 C 0.1412(13) 0.0995(15) 0.0402(7) 0.049(3) Uani 0.54(2) 1 d G U P D 1
H4_41 H 0.044858 0.138503 0.020971 0.059 Uiso 0.54(2) 1 calc R U P D 1
C5_41 C 0.1845(18) 0.1738(10) 0.0873(7) 0.056(3) Uani 0.54(2) 1 d G U P D 1
H5_41 H 0.117891 0.263544 0.100207 0.067 Uiso 0.54(2) 1 calc R U P D 1
C6_41 C 0.3254(19) 0.1166(17) 0.1155(4) 0.048(3) Uani 0.54(2) 1 d G U P D 1
H6_41 H 0.355072 0.167412 0.147676 0.057 Uiso 0.54(2) 1 calc R U P D 1
C1_42 C 0.1501(15) 0.1837(11) 0.0701(7) 0.046(3) Uani 0.46(2) 1 d G U P D 2
H1_42 H 0.066444 0.268326 0.071215 0.056 Uiso 0.46(2) 1 calc R U P D 2
C2_42 C 0.268(2) 0.1649(13) 0.1118(4) 0.043(3) Uani 0.46(2) 1 d G U P D 2
H2_42 H 0.264294 0.236660 0.141339 0.052 Uiso 0.46(2) 1 calc R U P D 2
C3_42 C 0.3900(15) 0.0411(16) 0.1102(6) 0.041(3) Uani 0.46(2) 1 d G U P D 2
H3_42 H 0.470370 0.028288 0.138625 0.049 Uiso 0.46(2) 1 calc R U P D 2
C4_42 C 0.3949(13) -0.0638(12) 0.0669(8) 0.036(3) Uani 0.46(2) 1 d G U P D 2
H4_42 H 0.478599 -0.148419 0.065786 0.043 Uiso 0.46(2) 1 calc R U P D 2
C5_42 C 0.277(2) -0.0450(14) 0.0252(7) 0.036(3) Uani 0.46(2) 1 d G U P D 2
H5_42 H 0.280751 -0.116756 -0.004339 0.043 Uiso 0.46(2) 1 calc R U P D 2
C6_42 C 0.1550(17) 0.0788(17) 0.0268(7) 0.042(3) Uani 0.46(2) 1 d G U P D 2
H6_42 H 0.074673 0.091616 -0.001626 0.051 Uiso 0.46(2) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1_1 C12_32 1.952(9) . ?
Fe1_1 C11_32 2.00(2) . ?
Fe1_1 C9_31 2.024(5) . ?
Fe1_1 C8_32 2.029(8) . ?
Fe1_1 C10_31 2.034(10) . ?
Fe1_1 C5_1 2.035(2) . ?
Fe1_1 C6_1 2.036(2) . ?
Fe1_1 C4_1 2.045(2) . ?
Fe1_1 C7_1 2.056(2) . ?
Fe1_1 C8_31 2.083(5) . ?
Fe1_1 C3_1 2.085(2) . ?
Fe1_1 C10_32 2.089(14) . ?
N1_1 C21_1 1.342(3) . ?
N1_1 C23_1 1.462(3) . ?
N1_1 B1_1 1.559(3) . ?
B1_1 C1_1 1.603(3) . ?
B1_1 C40_1 1.631(3) . ?
B1_1 C20_1 1.631(3) . ?
N2_1 C20_1 1.305(3) . ?
N2_1 C22_1 1.415(3) . ?
N2_1 C24_1 1.476(3) . ?
B2_1 C50_1 1.624(3) . ?
B2_1 C20_1 1.644(3) . ?
B2_1 C30_1 1.646(3) . ?
B2_1 C2_1 1.664(3) . ?
N3_1 C30_1 1.355(3) . ?
N3_1 C31_1 1.377(3) . ?
N3_1 C33_1 1.465(3) . ?
N4_1 C30_1 1.358(3) . ?
N4_1 C32_1 1.380(3) . ?
N4_1 C34_1 1.468(3) . ?
C1_1 C2_1 1.341(3) . ?
C1_1 H1A_1 0.9500 . ?
C2_1 C3_1 1.485(3) . ?
C3_1 C4_1 1.426(3) . ?
C3_1 C7_1 1.431(3) . ?
C4_1 C5_1 1.422(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.415(4) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.424(3) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
C21_1 C22_1 1.352(3) . ?
C21_1 H21_1 0.9500 . ?
C22_1 H22_1 0.9500 . ?
C23_1 H23A_1 0.9800 . ?
C23_1 H23B_1 0.9800 . ?
C23_1 H23C_1 0.9800 . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
C31_1 C32_1 1.336(3) . ?
C31_1 H31_1 0.9500 . ?
C32_1 H32_1 0.9500 . ?
C33_1 H33A_1 0.9800 . ?
C33_1 H33B_1 0.9800 . ?
C33_1 H33C_1 0.9800 . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C40_1 C43_12 1.25(4) . ?
C40_1 C43_11 1.374(7) . ?
C40_1 S1_12 1.644(13) . ?
C40_1 S1_11 1.736(2) . ?
C50_1 C53_22 1.36(2) . ?
C50_1 C53_21 1.375(7) . ?
C50_1 S2_22 1.691(9) . ?
C50_1 S2_21 1.724(2) . ?
S1_11 C41_11 1.729(3) . ?
C41_11 C42_11 1.370(5) . ?
C41_11 H41_11 0.9500 . ?
C42_11 C43_11 1.396(9) . ?
C42_11 H42_11 0.9500 . ?
C43_11 H43_11 0.9500 . ?
S1_12 C41_12 1.90(5) . ?
C41_12 C42_12 1.28(5) . ?
C41_12 H41_12 0.9500 . ?
C42_12 C43_12 1.28(5) . ?
C42_12 H42_12 0.9500 . ?
C43_12 H43_12 0.9500 . ?
S2_21 C51_21 1.728(3) . ?
C51_21 C52_21 1.370(5) . ?
C51_21 H51_21 0.9500 . ?
C52_21 C53_21 1.429(10) . ?
C52_21 H52_21 0.9500 . ?
C53_21 H53_21 0.9500 . ?
S2_22 C51_22 1.71(3) . ?
C51_22 C52_22 1.29(3) . ?
C51_22 H51_22 0.9500 . ?
C52_22 C53_22 1.37(4) . ?
C52_22 H52_22 0.9500 . ?
C53_22 H53_22 0.9500 . ?
C8_31 C9_31 1.393(8) . ?
C8_31 C12_31 1.421(8) . ?
C8_31 H8_31 0.9500 . ?
C9_31 C10_31 1.446(11) . ?
C9_31 H9_31 0.9500 . ?
C10_31 C11_31 1.466(16) . ?
C10_31 H10_31 0.9500 . ?
C11_31 C12_31 1.383(18) . ?
C11_31 H11_31 0.9500 . ?
C12_31 H12_31 0.9500 . ?
C8_32 C12_32 1.410(12) . ?
C8_32 C9_32 1.420(11) . ?
C8_32 H8_32 0.9500 . ?
C9_32 C10_32 1.420(16) . ?
C9_32 H9_32 0.9500 . ?
C10_32 C11_32 1.34(2) . ?
C10_32 H10_32 0.9500 . ?
C11_32 C12_32 1.46(3) . ?
C11_32 H11_32 0.9500 . ?
C12_32 H12_32 0.9500 . ?
C1_41 C2_41 1.3900 . ?
C1_41 C6_41 1.3900 . ?
C1_41 H1_41 0.9500 . ?
C2_41 C3_41 1.3900 . ?
C2_41 H2_41 0.9500 . ?
C3_41 C4_41 1.3900 . ?
C3_41 H3_41 0.9500 . ?
C4_41 C5_41 1.3900 . ?
C4_41 H4_41 0.9500 . ?
C5_41 C6_41 1.3900 . ?
C5_41 H5_41 0.9500 . ?
C6_41 H6_41 0.9500 . ?
C1_42 C2_42 1.3900 . ?
C1_42 C6_42 1.3900 . ?
C1_42 H1_42 0.9500 . ?
C2_42 C3_42 1.3900 . ?
C2_42 H2_42 0.9500 . ?
C3_42 C4_42 1.3900 . ?
C3_42 H3_42 0.9500 . ?
C4_42 C5_42 1.3900 . ?
C4_42 H4_42 0.9500 . ?
C5_42 C6_42 1.3900 . ?
C5_42 H5_42 0.9500 . ?
C6_42 H6_42 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12_32 Fe1_1 C11_32 43.3(7) . . ?
C12_32 Fe1_1 C8_32 41.4(3) . . ?
C11_32 Fe1_1 C8_32 68.9(7) . . ?
C9_31 Fe1_1 C10_31 41.7(3) . . ?
C12_32 Fe1_1 C5_1 146.6(4) . . ?
C11_32 Fe1_1 C5_1 161.4(6) . . ?
C9_31 Fe1_1 C5_1 108.78(19) . . ?
C8_32 Fe1_1 C5_1 110.3(3) . . ?
C10_31 Fe1_1 C5_1 129.4(4) . . ?
C12_32 Fe1_1 C6_1 121.1(3) . . ?
C11_32 Fe1_1 C6_1 157.9(6) . . ?
C9_31 Fe1_1 C6_1 124.0(2) . . ?
C8_32 Fe1_1 C6_1 110.4(3) . . ?
C10_31 Fe1_1 C6_1 164.3(3) . . ?
C5_1 Fe1_1 C6_1 40.67(10) . . ?
C12_32 Fe1_1 C4_1 170.7(3) . . ?
C11_32 Fe1_1 C4_1 127.7(7) . . ?
C9_31 Fe1_1 C4_1 124.2(3) . . ?
C8_32 Fe1_1 C4_1 139.1(4) . . ?
C10_31 Fe1_1 C4_1 112.4(3) . . ?
C5_1 Fe1_1 C4_1 40.80(9) . . ?
C6_1 Fe1_1 C4_1 68.19(9) . . ?
C12_32 Fe1_1 C7_1 118.3(3) . . ?
C11_32 Fe1_1 C7_1 125.2(5) . . ?
C9_31 Fe1_1 C7_1 159.7(3) . . ?
C8_32 Fe1_1 C7_1 139.0(4) . . ?
C10_31 Fe1_1 C7_1 154.9(3) . . ?
C5_1 Fe1_1 C7_1 68.38(9) . . ?
C6_1 Fe1_1 C7_1 40.73(9) . . ?
C4_1 Fe1_1 C7_1 67.76(9) . . ?
C9_31 Fe1_1 C8_31 39.6(2) . . ?
C10_31 Fe1_1 C8_31 67.5(3) . . ?
C5_1 Fe1_1 C8_31 119.8(2) . . ?
C6_1 Fe1_1 C8_31 105.39(18) . . ?
C4_1 Fe1_1 C8_31 156.7(2) . . ?
C7_1 Fe1_1 C8_31 122.9(2) . . ?
C12_32 Fe1_1 C3_1 139.4(4) . . ?
C11_32 Fe1_1 C3_1 112.2(7) . . ?
C9_31 Fe1_1 C3_1 159.1(3) . . ?
C8_32 Fe1_1 C3_1 178.9(3) . . ?
C10_31 Fe1_1 C3_1 122.9(3) . . ?
C5_1 Fe1_1 C3_1 68.63(9) . . ?
C6_1 Fe1_1 C3_1 68.49(8) . . ?
C4_1 Fe1_1 C3_1 40.37(9) . . ?
C7_1 Fe1_1 C3_1 40.41(8) . . ?
C8_31 Fe1_1 C3_1 160.2(3) . . ?
C12_32 Fe1_1 C10_32 69.3(4) . . ?
C11_32 Fe1_1 C10_32 38.3(6) . . ?
C8_32 Fe1_1 C10_32 67.7(4) . . ?
C5_1 Fe1_1 C10_32 123.3(5) . . ?
C6_1 Fe1_1 C10_32 163.4(5) . . ?
C4_1 Fe1_1 C10_32 101.9(4) . . ?
C7_1 Fe1_1 C10_32 149.4(4) . . ?
C3_1 Fe1_1 C10_32 113.2(3) . . ?
C21_1 N1_1 C23_1 119.01(19) . . ?
C21_1 N1_1 B1_1 118.50(18) . . ?
C23_1 N1_1 B1_1 119.66(18) . . ?
N1_1 B1_1 C1_1 119.07(18) . . ?
N1_1 B1_1 C40_1 108.72(17) . . ?
C1_1 B1_1 C40_1 109.09(18) . . ?
N1_1 B1_1 C20_1 107.17(18) . . ?
C1_1 B1_1 C20_1 98.70(17) . . ?
C40_1 B1_1 C20_1 113.99(17) . . ?
C20_1 N2_1 C22_1 122.10(19) . . ?
C20_1 N2_1 C24_1 123.52(18) . . ?
C22_1 N2_1 C24_1 114.31(18) . . ?
C50_1 B2_1 C20_1 114.72(18) . . ?
C50_1 B2_1 C30_1 108.72(17) . . ?
C20_1 B2_1 C30_1 112.93(17) . . ?
C50_1 B2_1 C2_1 112.46(17) . . ?
C20_1 B2_1 C2_1 96.71(16) . . ?
C30_1 B2_1 C2_1 110.93(17) . . ?
C30_1 N3_1 C31_1 110.88(18) . . ?
C30_1 N3_1 C33_1 127.96(19) . . ?
C31_1 N3_1 C33_1 120.90(19) . . ?
C30_1 N4_1 C32_1 110.96(18) . . ?
C30_1 N4_1 C34_1 128.34(18) . . ?
C32_1 N4_1 C34_1 120.62(18) . . ?
C2_1 C1_1 B1_1 114.47(19) . . ?
C2_1 C1_1 H1A_1 122.8 . . ?
B1_1 C1_1 H1A_1 122.8 . . ?
C1_1 C2_1 C3_1 122.34(19) . . ?
C1_1 C2_1 B2_1 114.53(18) . . ?
C3_1 C2_1 B2_1 122.86(17) . . ?
C4_1 C3_1 C7_1 106.36(19) . . ?
C4_1 C3_1 C2_1 123.0(2) . . ?
C7_1 C3_1 C2_1 130.4(2) . . ?
C4_1 C3_1 Fe1_1 68.31(12) . . ?
C7_1 C3_1 Fe1_1 68.71(12) . . ?
C2_1 C3_1 Fe1_1 131.90(15) . . ?
C5_1 C4_1 C3_1 109.3(2) . . ?
C5_1 C4_1 Fe1_1 69.24(14) . . ?
C3_1 C4_1 Fe1_1 71.32(13) . . ?
C5_1 C4_1 H4_1 125.3 . . ?
C3_1 C4_1 H4_1 125.3 . . ?
Fe1_1 C4_1 H4_1 125.7 . . ?
C6_1 C5_1 C4_1 107.5(2) . . ?
C6_1 C5_1 Fe1_1 69.70(14) . . ?
C4_1 C5_1 Fe1_1 69.96(13) . . ?
C6_1 C5_1 H5_1 126.3 . . ?
C4_1 C5_1 H5_1 126.3 . . ?
Fe1_1 C5_1 H5_1 125.7 . . ?
C5_1 C6_1 C7_1 108.2(2) . . ?
C5_1 C6_1 Fe1_1 69.63(13) . . ?
C7_1 C6_1 Fe1_1 70.38(12) . . ?
C5_1 C6_1 H6_1 125.9 . . ?
C7_1 C6_1 H6_1 125.9 . . ?
Fe1_1 C6_1 H6_1 125.7 . . ?
C6_1 C7_1 C3_1 108.7(2) . . ?
C6_1 C7_1 Fe1_1 68.89(13) . . ?
C3_1 C7_1 Fe1_1 70.87(12) . . ?
C6_1 C7_1 H7_1 125.7 . . ?
C3_1 C7_1 H7_1 125.7 . . ?
Fe1_1 C7_1 H7_1 126.1 . . ?
N2_1 C20_1 B1_1 119.98(18) . . ?
N2_1 C20_1 B2_1 127.93(19) . . ?
B1_1 C20_1 B2_1 111.21(17) . . ?
N1_1 C21_1 C22_1 124.2(2) . . ?
N1_1 C21_1 H21_1 117.9 . . ?
C22_1 C21_1 H21_1 117.9 . . ?
C21_1 C22_1 N2_1 120.1(2) . . ?
C21_1 C22_1 H22_1 119.9 . . ?
N2_1 C22_1 H22_1 119.9 . . ?
N1_1 C23_1 H23A_1 109.5 . . ?
N1_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23B_1 109.5 . . ?
N1_1 C23_1 H23C_1 109.5 . . ?
H23A_1 C23_1 H23C_1 109.5 . . ?
H23B_1 C23_1 H23C_1 109.5 . . ?
N2_1 C24_1 H24A_1 109.5 . . ?
N2_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
N2_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
N3_1 C30_1 N4_1 104.19(18) . . ?
N3_1 C30_1 B2_1 126.36(18) . . ?
N4_1 C30_1 B2_1 129.27(18) . . ?
C32_1 C31_1 N3_1 107.2(2) . . ?
C32_1 C31_1 H31_1 126.4 . . ?
N3_1 C31_1 H31_1 126.4 . . ?
C31_1 C32_1 N4_1 106.8(2) . . ?
C31_1 C32_1 H32_1 126.6 . . ?
N4_1 C32_1 H32_1 126.6 . . ?
N3_1 C33_1 H33A_1 109.5 . . ?
N3_1 C33_1 H33B_1 109.5 . . ?
H33A_1 C33_1 H33B_1 109.5 . . ?
N3_1 C33_1 H33C_1 109.5 . . ?
H33A_1 C33_1 H33C_1 109.5 . . ?
H33B_1 C33_1 H33C_1 109.5 . . ?
N4_1 C34_1 H34A_1 109.5 . . ?
N4_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
N4_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C43_12 C40_1 B1_1 125.9(16) . . ?
C43_11 C40_1 B1_1 132.0(3) . . ?
C43_12 C40_1 S1_12 112.6(17) . . ?
B1_1 C40_1 S1_12 121.4(5) . . ?
C43_11 C40_1 S1_11 106.9(3) . . ?
B1_1 C40_1 S1_11 121.08(16) . . ?
C53_22 C50_1 B2_1 123.3(13) . . ?
C53_21 C50_1 B2_1 131.8(4) . . ?
C53_22 C50_1 S2_22 108.5(14) . . ?
B2_1 C50_1 S2_22 128.1(4) . . ?
C53_21 C50_1 S2_21 108.1(4) . . ?
B2_1 C50_1 S2_21 120.07(15) . . ?
C41_11 S1_11 C40_1 93.45(15) . . ?
C42_11 C41_11 S1_11 111.1(3) . . ?
C42_11 C41_11 H41_11 124.4 . . ?
S1_11 C41_11 H41_11 124.4 . . ?
C41_11 C42_11 C43_11 110.8(4) . . ?
C41_11 C42_11 H42_11 124.6 . . ?
C43_11 C42_11 H42_11 124.6 . . ?
C40_1 C43_11 C42_11 117.7(4) . . ?
C40_1 C43_11 H43_11 121.1 . . ?
C42_11 C43_11 H43_11 121.1 . . ?
C40_1 S1_12 C41_12 83.9(15) . . ?
C42_12 C41_12 S1_12 111(3) . . ?
C42_12 C41_12 H41_12 124.3 . . ?
S1_12 C41_12 H41_12 124.3 . . ?
C43_12 C42_12 C41_12 107(3) . . ?
C43_12 C42_12 H42_12 126.6 . . ?
C41_12 C42_12 H42_12 126.6 . . ?
C40_1 C43_12 C42_12 125(3) . . ?
C40_1 C43_12 H43_12 117.6 . . ?
C42_12 C43_12 H43_12 117.6 . . ?
C50_1 S2_21 C51_21 93.99(17) . . ?
C52_21 C51_21 S2_21 110.9(3) . . ?
C52_21 C51_21 H51_21 124.6 . . ?
S2_21 C51_21 H51_21 124.6 . . ?
C51_21 C52_21 C53_21 111.1(5) . . ?
C51_21 C52_21 H52_21 124.4 . . ?
C53_21 C52_21 H52_21 124.4 . . ?
C50_1 C53_21 C52_21 115.9(6) . . ?
C50_1 C53_21 H53_21 122.1 . . ?
C52_21 C53_21 H53_21 122.1 . . ?
C50_1 S2_22 C51_22 90.7(13) . . ?
C52_22 C51_22 S2_22 114(3) . . ?
C52_22 C51_22 H51_22 122.9 . . ?
S2_22 C51_22 H51_22 122.9 . . ?
C51_22 C52_22 C53_22 111(3) . . ?
C51_22 C52_22 H52_22 124.6 . . ?
C53_22 C52_22 H52_22 124.6 . . ?
C50_1 C53_22 C52_22 116(2) . . ?
C50_1 C53_22 H53_22 122.2 . . ?
C52_22 C53_22 H53_22 122.2 . . ?
C9_31 C8_31 C12_31 109.7(5) . . ?
C9_31 C8_31 Fe1_1 67.9(3) . . ?
C12_31 C8_31 Fe1_1 72.7(3) . . ?
C9_31 C8_31 H8_31 125.2 . . ?
C12_31 C8_31 H8_31 125.2 . . ?
Fe1_1 C8_31 H8_31 125.8 . . ?
C8_31 C9_31 C10_31 107.4(6) . . ?
C8_31 C9_31 Fe1_1 72.5(3) . . ?
C10_31 C9_31 Fe1_1 69.5(5) . . ?
C8_31 C9_31 H9_31 126.3 . . ?
C10_31 C9_31 H9_31 126.3 . . ?
Fe1_1 C9_31 H9_31 123.4 . . ?
C9_31 C10_31 C11_31 106.4(9) . . ?
C9_31 C10_31 Fe1_1 68.8(4) . . ?
C11_31 C10_31 Fe1_1 71.7(8) . . ?
C9_31 C10_31 H10_31 126.8 . . ?
C11_31 C10_31 H10_31 126.8 . . ?
Fe1_1 C10_31 H10_31 124.3 . . ?
C12_31 C11_31 C10_31 108.0(11) . . ?
C12_31 C11_31 Fe1_1 72.7(7) . . ?
C10_31 C11_31 Fe1_1 66.8(6) . . ?
C12_31 C11_31 H11_31 126.0 . . ?
C10_31 C11_31 H11_31 126.0 . . ?
Fe1_1 C11_31 H11_31 126.0 . . ?
C11_31 C12_31 C8_31 108.5(7) . . ?
C11_31 C12_31 Fe1_1 69.3(7) . . ?
C8_31 C12_31 Fe1_1 68.1(3) . . ?
C11_31 C12_31 H12_31 125.7 . . ?
C8_31 C12_31 H12_31 125.7 . . ?
Fe1_1 C12_31 H12_31 128.5 . . ?
C12_32 C8_32 C9_32 108.3(8) . . ?
C12_32 C8_32 Fe1_1 66.3(5) . . ?
C9_32 C8_32 Fe1_1 73.4(5) . . ?
C12_32 C8_32 H8_32 125.8 . . ?
C9_32 C8_32 H8_32 125.8 . . ?
Fe1_1 C8_32 H8_32 126.0 . . ?
C10_32 C9_32 C8_32 107.9(9) . . ?
C10_32 C9_32 Fe1_1 69.2(6) . . ?
C8_32 C9_32 Fe1_1 66.7(5) . . ?
C10_32 C9_32 H9_32 126.1 . . ?
C8_32 C9_32 H9_32 126.1 . . ?
Fe1_1 C9_32 H9_32 129.7 . . ?
C11_32 C10_32 C9_32 108.3(13) . . ?
C11_32 C10_32 Fe1_1 67.2(11) . . ?
C9_32 C10_32 Fe1_1 71.4(6) . . ?
C11_32 C10_32 H10_32 125.9 . . ?
C9_32 C10_32 H10_32 125.9 . . ?
Fe1_1 C10_32 H10_32 127.1 . . ?
C10_32 C11_32 C12_32 110.2(16) . . ?
C10_32 C11_32 Fe1_1 74.5(10) . . ?
C12_32 C11_32 Fe1_1 66.6(10) . . ?
C10_32 C11_32 H11_32 124.9 . . ?
C12_32 C11_32 H11_32 124.9 . . ?
Fe1_1 C11_32 H11_32 125.5 . . ?
C8_32 C12_32 C11_32 105.2(9) . . ?
C8_32 C12_32 Fe1_1 72.2(5) . . ?
C11_32 C12_32 Fe1_1 70.1(9) . . ?
C8_32 C12_32 H12_32 127.4 . . ?
C11_32 C12_32 H12_32 127.4 . . ?
Fe1_1 C12_32 H12_32 122.1 . . ?
C2_41 C1_41 C6_41 120.0 . . ?
C2_41 C1_41 H1_41 120.0 . . ?
C6_41 C1_41 H1_41 120.0 . . ?
C1_41 C2_41 C3_41 120.0 . . ?
C1_41 C2_41 H2_41 120.0 . . ?
C3_41 C2_41 H2_41 120.0 . . ?
C4_41 C3_41 C2_41 120.0 . . ?
C4_41 C3_41 H3_41 120.0 . . ?
C2_41 C3_41 H3_41 120.0 . . ?
C5_41 C4_41 C3_41 120.0 . . ?
C5_41 C4_41 H4_41 120.0 . . ?
C3_41 C4_41 H4_41 120.0 . . ?
C4_41 C5_41 C6_41 120.0 . . ?
C4_41 C5_41 H5_41 120.0 . . ?
C6_41 C5_41 H5_41 120.0 . . ?
C5_41 C6_41 C1_41 120.0 . . ?
C5_41 C6_41 H6_41 120.0 . . ?
C1_41 C6_41 H6_41 120.0 . . ?
C2_42 C1_42 C6_42 120.0 . . ?
C2_42 C1_42 H1_42 120.0 . . ?
C6_42 C1_42 H1_42 120.0 . . ?
C3_42 C2_42 C1_42 120.0 . . ?
C3_42 C2_42 H2_42 120.0 . . ?
C1_42 C2_42 H2_42 120.0 . . ?
C2_42 C3_42 C4_42 120.0 . . ?
C2_42 C3_42 H3_42 120.0 . . ?
C4_42 C3_42 H3_42 120.0 . . ?
C5_42 C4_42 C3_42 120.0 . . ?
C5_42 C4_42 H4_42 120.0 . . ?
C3_42 C4_42 H4_42 120.0 . . ?
C6_42 C5_42 C4_42 120.0 . . ?
C6_42 C5_42 H5_42 120.0 . . ?
C4_42 C5_42 H5_42 120.0 . . ?
C5_42 C6_42 C1_42 120.0 . . ?
C5_42 C6_42 H6_42 120.0 . . ?
C1_42 C6_42 H6_42 120.0 . . ?

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_1 N1_1 B1_1 C1_1 -141.1(2) . . . . ?
C23_1 N1_1 B1_1 C1_1 58.1(3) . . . . ?
C21_1 N1_1 B1_1 C40_1 93.2(2) . . . . ?
C23_1 N1_1 B1_1 C40_1 -67.6(2) . . . . ?
C21_1 N1_1 B1_1 C20_1 -30.5(3) . . . . ?
C23_1 N1_1 B1_1 C20_1 168.75(18) . . . . ?
N1_1 B1_1 C1_1 C2_1 132.5(2) . . . . ?
C40_1 B1_1 C1_1 C2_1 -102.0(2) . . . . ?
C20_1 B1_1 C1_1 C2_1 17.2(2) . . . . ?
B1_1 C1_1 C2_1 C3_1 167.1(2) . . . . ?
B1_1 C1_1 C2_1 B2_1 -7.1(3) . . . . ?
C50_1 B2_1 C2_1 C1_1 -126.8(2) . . . . ?
C20_1 B2_1 C2_1 C1_1 -6.5(2) . . . . ?
C30_1 B2_1 C2_1 C1_1 111.2(2) . . . . ?
C50_1 B2_1 C2_1 C3_1 59.0(3) . . . . ?
C20_1 B2_1 C2_1 C3_1 179.25(19) . . . . ?
C30_1 B2_1 C2_1 C3_1 -63.0(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 -74.8(3) . . . . ?
B2_1 C2_1 C3_1 C4_1 98.9(3) . . . . ?
C1_1 C2_1 C3_1 C7_1 111.7(3) . . . . ?
B2_1 C2_1 C3_1 C7_1 -74.5(3) . . . . ?
C1_1 C2_1 C3_1 Fe1_1 14.6(3) . . . . ?
B2_1 C2_1 C3_1 Fe1_1 -171.61(16) . . . . ?
C7_1 C3_1 C4_1 C5_1 0.6(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 -174.24(19) . . . . ?
Fe1_1 C3_1 C4_1 C5_1 58.99(16) . . . . ?
C7_1 C3_1 C4_1 Fe1_1 -58.41(14) . . . . ?
C2_1 C3_1 C4_1 Fe1_1 126.77(19) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.4(3) . . . . ?
Fe1_1 C4_1 C5_1 C6_1 59.87(16) . . . . ?
C3_1 C4_1 C5_1 Fe1_1 -60.26(16) . . . . ?
C4_1 C5_1 C6_1 C7_1 0.1(3) . . . . ?
Fe1_1 C5_1 C6_1 C7_1 60.08(15) . . . . ?
C4_1 C5_1 C6_1 Fe1_1 -60.03(16) . . . . ?
C5_1 C6_1 C7_1 C3_1 0.3(2) . . . . ?
Fe1_1 C6_1 C7_1 C3_1 59.92(15) . . . . ?
C5_1 C6_1 C7_1 Fe1_1 -59.61(16) . . . . ?
C4_1 C3_1 C7_1 C6_1 -0.5(2) . . . . ?
C2_1 C3_1 C7_1 C6_1 173.7(2) . . . . ?
Fe1_1 C3_1 C7_1 C6_1 -58.70(15) . . . . ?
C4_1 C3_1 C7_1 Fe1_1 58.15(15) . . . . ?
C2_1 C3_1 C7_1 Fe1_1 -127.6(2) . . . . ?
C22_1 N2_1 C20_1 B1_1 -4.9(3) . . . . ?
C24_1 N2_1 C20_1 B1_1 178.4(2) . . . . ?
C22_1 N2_1 C20_1 B2_1 163.3(2) . . . . ?
C24_1 N2_1 C20_1 B2_1 -13.4(3) . . . . ?
N1_1 B1_1 C20_1 N2_1 24.8(3) . . . . ?
C1_1 B1_1 C20_1 N2_1 148.95(19) . . . . ?
C40_1 B1_1 C20_1 N2_1 -95.6(2) . . . . ?
N1_1 B1_1 C20_1 B2_1 -145.29(17) . . . . ?
C1_1 B1_1 C20_1 B2_1 -21.1(2) . . . . ?
C40_1 B1_1 C20_1 B2_1 94.4(2) . . . . ?
C50_1 B2_1 C20_1 N2_1 -33.1(3) . . . . ?
C30_1 B2_1 C20_1 N2_1 92.2(3) . . . . ?
C2_1 B2_1 C20_1 N2_1 -151.6(2) . . . . ?
C50_1 B2_1 C20_1 B1_1 135.98(18) . . . . ?
C30_1 B2_1 C20_1 B1_1 -98.7(2) . . . . ?
C2_1 B2_1 C20_1 B1_1 17.4(2) . . . . ?
C23_1 N1_1 C21_1 C22_1 178.5(2) . . . . ?
B1_1 N1_1 C21_1 C22_1 17.6(3) . . . . ?
N1_1 C21_1 C22_1 N2_1 6.4(4) . . . . ?
C20_1 N2_1 C22_1 C21_1 -12.9(3) . . . . ?
C24_1 N2_1 C22_1 C21_1 164.1(2) . . . . ?
C31_1 N3_1 C30_1 N4_1 1.3(2) . . . . ?
C33_1 N3_1 C30_1 N4_1 -172.8(2) . . . . ?
C31_1 N3_1 C30_1 B2_1 -174.19(19) . . . . ?
C33_1 N3_1 C30_1 B2_1 11.7(3) . . . . ?
C32_1 N4_1 C30_1 N3_1 -1.2(2) . . . . ?
C34_1 N4_1 C30_1 N3_1 175.47(19) . . . . ?
C32_1 N4_1 C30_1 B2_1 174.1(2) . . . . ?
C34_1 N4_1 C30_1 B2_1 -9.2(3) . . . . ?
C50_1 B2_1 C30_1 N3_1 -60.2(3) . . . . ?
C20_1 B2_1 C30_1 N3_1 171.23(19) . . . . ?
C2_1 B2_1 C30_1 N3_1 63.9(3) . . . . ?
C50_1 B2_1 C30_1 N4_1 125.4(2) . . . . ?
C20_1 B2_1 C30_1 N4_1 -3.1(3) . . . . ?
C2_1 B2_1 C30_1 N4_1 -110.4(2) . . . . ?
C30_1 N3_1 C31_1 C32_1 -1.0(3) . . . . ?
C33_1 N3_1 C31_1 C32_1 173.6(2) . . . . ?
N3_1 C31_1 C32_1 N4_1 0.2(2) . . . . ?
C30_1 N4_1 C32_1 C31_1 0.7(3) . . . . ?
C34_1 N4_1 C32_1 C31_1 -176.30(19) . . . . ?
N1_1 B1_1 C40_1 C43_12 151(2) . . . . ?
C1_1 B1_1 C40_1 C43_12 19(2) . . . . ?
C20_1 B1_1 C40_1 C43_12 -90(2) . . . . ?
N1_1 B1_1 C40_1 C43_11 -26.9(5) . . . . ?
C1_1 B1_1 C40_1 C43_11 -158.2(4) . . . . ?
C20_1 B1_1 C40_1 C43_11 92.5(5) . . . . ?
N1_1 B1_1 C40_1 S1_12 -26.2(7) . . . . ?
C1_1 B1_1 C40_1 S1_12 -157.5(7) . . . . ?
C20_1 B1_1 C40_1 S1_12 93.3(7) . . . . ?
N1_1 B1_1 C40_1 S1_11 153.19(15) . . . . ?
C1_1 B1_1 C40_1 S1_11 21.9(2) . . . . ?
C20_1 B1_1 C40_1 S1_11 -87.3(2) . . . . ?
C20_1 B2_1 C50_1 C53_22 -67.3(16) . . . . ?
C30_1 B2_1 C50_1 C53_22 165.2(16) . . . . ?
C2_1 B2_1 C50_1 C53_22 41.9(16) . . . . ?
C20_1 B2_1 C50_1 C53_21 115.0(5) . . . . ?
C30_1 B2_1 C50_1 C53_21 -12.5(5) . . . . ?
C2_1 B2_1 C50_1 C53_21 -135.7(4) . . . . ?
C20_1 B2_1 C50_1 S2_22 107.1(5) . . . . ?
C30_1 B2_1 C50_1 S2_22 -20.4(5) . . . . ?
C2_1 B2_1 C50_1 S2_22 -143.7(5) . . . . ?
C20_1 B2_1 C50_1 S2_21 -66.8(2) . . . . ?
C30_1 B2_1 C50_1 S2_21 165.68(15) . . . . ?
C2_1 B2_1 C50_1 S2_21 42.4(2) . . . . ?
C43_11 C40_1 S1_11 C41_11 -0.9(3) . . . . ?
B1_1 C40_1 S1_11 C41_11 179.05(19) . . . . ?
C40_1 S1_11 C41_11 C42_11 0.2(3) . . . . ?
S1_11 C41_11 C42_11 C43_11 0.5(5) . . . . ?
B1_1 C40_1 C43_11 C42_11 -178.5(3) . . . . ?
S1_11 C40_1 C43_11 C42_11 1.4(6) . . . . ?
C41_11 C42_11 C43_11 C40_1 -1.2(7) . . . . ?
C43_12 C40_1 S1_12 C41_12 0(2) . . . . ?
B1_1 C40_1 S1_12 C41_12 177.4(13) . . . . ?
S1_12 C41_12 C42_12 C43_12 -6(4) . . . . ?
B1_1 C40_1 C43_12 C42_12 179(3) . . . . ?
S1_12 C40_1 C43_12 C42_12 -4(4) . . . . ?
C41_12 C42_12 C43_12 C40_1 7(5) . . . . ?
C53_21 C50_1 S2_21 C51_21 -1.1(4) . . . . ?
B2_1 C50_1 S2_21 C51_21 -179.7(2) . . . . ?
C50_1 S2_21 C51_21 C52_21 0.1(3) . . . . ?
S2_21 C51_21 C52_21 C53_21 1.0(6) . . . . ?
B2_1 C50_1 C53_21 C52_21 -179.7(4) . . . . ?
S2_21 C50_1 C53_21 C52_21 1.9(6) . . . . ?
C51_21 C52_21 C53_21 C50_1 -2.0(8) . . . . ?
C53_22 C50_1 S2_22 C51_22 -4.7(19) . . . . ?
B2_1 C50_1 S2_22 C51_22 -179.8(11) . . . . ?
C50_1 S2_22 C51_22 C52_22 4(2) . . . . ?
S2_22 C51_22 C52_22 C53_22 -2(3) . . . . ?
B2_1 C50_1 C53_22 C52_22 -179.8(17) . . . . ?
S2_22 C50_1 C53_22 C52_22 5(3) . . . . ?
C51_22 C52_22 C53_22 C50_1 -2(4) . . . . ?
C12_31 C8_31 C9_31 C10_31 0.2(7) . . . . ?
Fe1_1 C8_31 C9_31 C10_31 61.0(5) . . . . ?
C12_31 C8_31 C9_31 Fe1_1 -60.9(4) . . . . ?
C8_31 C9_31 C10_31 C11_31 -0.7(9) . . . . ?
Fe1_1 C9_31 C10_31 C11_31 62.3(8) . . . . ?
C8_31 C9_31 C10_31 Fe1_1 -63.0(4) . . . . ?
C9_31 C10_31 C11_31 C12_31 1.0(11) . . . . ?
Fe1_1 C10_31 C11_31 C12_31 61.3(8) . . . . ?
C9_31 C10_31 C11_31 Fe1_1 -60.4(6) . . . . ?
C10_31 C11_31 C12_31 C8_31 -0.9(11) . . . . ?
Fe1_1 C11_31 C12_31 C8_31 56.8(5) . . . . ?
C10_31 C11_31 C12_31 Fe1_1 -57.7(8) . . . . ?
C9_31 C8_31 C12_31 C11_31 0.4(8) . . . . ?
Fe1_1 C8_31 C12_31 C11_31 -57.5(7) . . . . ?
C9_31 C8_31 C12_31 Fe1_1 58.0(4) . . . . ?
C12_32 C8_32 C9_32 C10_32 -0.4(9) . . . . ?
Fe1_1 C8_32 C9_32 C10_32 56.9(6) . . . . ?
C12_32 C8_32 C9_32 Fe1_1 -57.3(6) . . . . ?
C8_32 C9_32 C10_32 C11_32 1.8(13) . . . . ?
Fe1_1 C9_32 C10_32 C11_32 57.2(12) . . . . ?
C8_32 C9_32 C10_32 Fe1_1 -55.4(5) . . . . ?
C9_32 C10_32 C11_32 C12_32 -2.5(17) . . . . ?
Fe1_1 C10_32 C11_32 C12_32 57.2(11) . . . . ?
C9_32 C10_32 C11_32 Fe1_1 -59.8(9) . . . . ?
C9_32 C8_32 C12_32 C11_32 -1.1(11) . . . . ?
Fe1_1 C8_32 C12_32 C11_32 -62.7(9) . . . . ?
C9_32 C8_32 C12_32 Fe1_1 61.7(6) . . . . ?
C10_32 C11_32 C12_32 C8_32 2.2(16) . . . . ?
Fe1_1 C11_32 C12_32 C8_32 64.2(6) . . . . ?
C10_32 C11_32 C12_32 Fe1_1 -62.0(13) . . . . ?
C6_41 C1_41 C2_41 C3_41 0.0 . . . . ?
C1_41 C2_41 C3_41 C4_41 0.0 . . . . ?
C2_41 C3_41 C4_41 C5_41 0.0 . . . . ?
C3_41 C4_41 C5_41 C6_41 0.0 . . . . ?
C4_41 C5_41 C6_41 C1_41 0.0 . . . . ?
C2_41 C1_41 C6_41 C5_41 0.0 . . . . ?
C6_42 C1_42 C2_42 C3_42 0.0 . . . . ?
C1_42 C2_42 C3_42 C4_42 0.0 . . . . ?
C2_42 C3_42 C4_42 C5_42 0.0 . . . . ?
C3_42 C4_42 C5_42 C6_42 0.0 . . . . ?
C4_42 C5_42 C6_42 C1_42 0.0 . . . . ?
C2_42 C1_42 C6_42 C5_42 0.0 . . . . ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.060



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene, hexane diffusion'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_KR1056_LuEn2_a
_database_code_depnum_ccdc_archive 'CCDC 2076373'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_KR1056_LuEn2_a      
;
PROBLEM: Hirshfeld Test Diff for    Si1      --C2       .        7.2 s.u.
RESPONSE: possible rotational disorder of SiMe3 group, which was not modelled
;


_audit_creation_method           'CrysAlisPro 1.171.41.69a (Rigaku OD, 2020)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        8-TMS-C
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H41 B2 P Si'
_chemical_formula_sum            'C26 H41 B2 P Si'
_chemical_formula_weight         434.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   14.7281(2)
_cell_length_b                   9.22097(9)
_cell_length_c                   20.6828(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 110.0801(16)
_cell_angle_gamma                90.0
_cell_volume                     2638.14(6)
_cell_formula_units_Z            4.00
_cell_measurement_temperature    99.99(10)
_cell_measurement_reflns_used    13059
_cell_measurement_theta_min      4.5890
_cell_measurement_theta_max      77.1560
_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_F_000             944.000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    1.406
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.69a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            20476
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.2744
_diffrn_reflns_theta_max         77.4474
_diffrn_reflns_theta_full        68.1328
_diffrn_measured_fraction_theta_max 0.9717
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5445
_reflns_number_gt                4908
_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       'CrysAlisPro 1.171.41.69a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.69a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0598P)²+0.8825P] 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         5445
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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
C1 C 0.32951(10) 0.42290(14) 0.48721(7) 0.0213(3) Uani 1 1 d . . . . .
H1 H 0.377033 0.389428 0.467011 0.026 Uiso 1 1 calc R U . . .
Si1 Si 0.18390(3) 0.24290(4) 0.61213(2) 0.02407(12) Uani 1 1 d . . . . .
P1 P 0.27818(3) 0.59232(4) 0.45921(2) 0.02235(11) Uani 1 1 d . . . . .
B1 B 0.24266(11) 0.30575(16) 0.48399(8) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.24194(10) 0.32265(14) 0.55521(7) 0.0210(3) Uani 1 1 d . . . . .
B2 B 0.34366(11) 0.36126(16) 0.56334(8) 0.0209(3) Uani 1 1 d . . . . .
C3 C 0.26763(13) 0.24462(18) 0.70408(8) 0.0359(4) Uani 1 1 d . . . . .
H3A H 0.237114 0.196993 0.732495 0.054 Uiso 1 1 calc R U . . .
H3B H 0.282253 0.343058 0.719179 0.054 Uiso 1 1 calc R U . . .
H3C H 0.326322 0.194693 0.707568 0.054 Uiso 1 1 calc R U . . .
C4 C 0.07596(12) 0.35228(19) 0.61168(9) 0.0368(4) Uani 1 1 d . . . . .
H4A H 0.046444 0.307364 0.641388 0.055 Uiso 1 1 calc R U . . .
H4B H 0.030109 0.356626 0.565677 0.055 Uiso 1 1 calc R U . . .
H4C H 0.096210 0.448694 0.627727 0.055 Uiso 1 1 calc R U . . .
C5 C 0.14366(13) 0.05140(17) 0.58534(10) 0.0368(4) Uani 1 1 d . . . . .
H5A H 0.091200 0.026562 0.600819 0.055 Uiso 1 1 calc R U . . .
H5B H 0.196645 -0.013886 0.605470 0.055 Uiso 1 1 calc R U . . .
H5C H 0.122630 0.043951 0.536094 0.055 Uiso 1 1 calc R U . . .
C20 C 0.19257(10) 0.19623(14) 0.42291(7) 0.0204(3) Uani 1 1 d . . . . .
C21 C 0.09055(10) 0.18170(14) 0.39725(7) 0.0222(3) Uani 1 1 d . . . . .
C22 C 0.04614(10) 0.08511(15) 0.34408(7) 0.0244(3) Uani 1 1 d . . . . .
H22 H -0.020951 0.078586 0.327664 0.029 Uiso 1 1 calc R U . . .
C23 C 0.09835(11) -0.00178(15) 0.31470(7) 0.0244(3) Uani 1 1 d . . . . .
C24 C 0.19872(11) 0.01220(15) 0.33956(7) 0.0237(3) Uani 1 1 d . . . . .
H24 H 0.235406 -0.045054 0.320809 0.028 Uiso 1 1 calc R U . . .
C25 C 0.24558(10) 0.11024(14) 0.39202(7) 0.0212(3) Uani 1 1 d . . . . .
C26 C 0.02654(10) 0.26973(16) 0.42576(8) 0.0280(3) Uani 1 1 d . . . . .
H26A H -0.037204 0.275752 0.392023 0.042 Uiso 1 1 calc R U . . .
H26B H 0.052803 0.365543 0.436805 0.042 Uiso 1 1 calc R U . . .
H26C H 0.023310 0.223911 0.466591 0.042 Uiso 1 1 calc R U . . .
C27 C 0.04738(12) -0.10525(17) 0.25707(8) 0.0308(3) Uani 1 1 d . . . . .
H27A H 0.093348 -0.172563 0.250744 0.046 Uiso 1 1 calc R U . . .
H27B H 0.017866 -0.051597 0.215318 0.046 Uiso 1 1 calc R U . . .
H27C H -0.001482 -0.157354 0.268506 0.046 Uiso 1 1 calc R U . . .
C28 C 0.35425(10) 0.12299(16) 0.41267(8) 0.0253(3) Uani 1 1 d . . . . .
H28A H 0.379946 0.034974 0.401077 0.038 Uiso 1 1 calc R U . . .
H28B H 0.381797 0.139237 0.461387 0.038 Uiso 1 1 calc R U . . .
H28C H 0.369983 0.202837 0.388651 0.038 Uiso 1 1 calc R U . . .
C30 C 0.44355(10) 0.31857(14) 0.62104(7) 0.0209(3) Uani 1 1 d . . . . .
C31 C 0.47136(10) 0.17410(15) 0.64088(7) 0.0227(3) Uani 1 1 d . . . . .
C32 C 0.55772(11) 0.14447(16) 0.69448(7) 0.0254(3) Uani 1 1 d . . . . .
H32 H 0.574248 0.048507 0.706831 0.030 Uiso 1 1 calc R U . . .
C33 C 0.61963(11) 0.25410(17) 0.72985(7) 0.0268(3) Uani 1 1 d . . . . .
C34 C 0.59271(11) 0.39671(16) 0.71030(7) 0.0264(3) Uani 1 1 d . . . . .
H34 H 0.633084 0.471846 0.733235 0.032 Uiso 1 1 calc R U . . .
C35 C 0.50710(10) 0.42967(15) 0.65741(7) 0.0233(3) Uani 1 1 d . . . . .
C36 C 0.41045(11) 0.04466(15) 0.60661(8) 0.0274(3) Uani 1 1 d . . . . .
H36A H 0.397049 -0.013416 0.640799 0.041 Uiso 1 1 calc R U . . .
H36B H 0.444951 -0.012395 0.583820 0.041 Uiso 1 1 calc R U . . .
H36C H 0.350767 0.077765 0.573499 0.041 Uiso 1 1 calc R U . . .
C37 C 0.71249(12) 0.2221(2) 0.78826(8) 0.0352(4) Uani 1 1 d . . . . .
H37A H 0.713310 0.274701 0.828515 0.053 Uiso 1 1 calc R U . . .
H37B H 0.766544 0.251309 0.775435 0.053 Uiso 1 1 calc R U . . .
H37C H 0.716620 0.120031 0.797938 0.053 Uiso 1 1 calc R U . . .
C38 C 0.48234(11) 0.58708(16) 0.63979(8) 0.0291(3) Uani 1 1 d . . . . .
H38A H 0.522019 0.647236 0.676523 0.044 Uiso 1 1 calc R U . . .
H38B H 0.415491 0.603288 0.633596 0.044 Uiso 1 1 calc R U . . .
H38C H 0.493783 0.610767 0.598037 0.044 Uiso 1 1 calc R U . . .
C40 C 0.20728(12) 0.66384(17) 0.50700(9) 0.0328(3) Uani 1 1 d . . . . .
H40A H 0.178459 0.753873 0.486847 0.049 Uiso 1 1 calc R U . . .
H40B H 0.248008 0.680061 0.553836 0.049 Uiso 1 1 calc R U . . .
H40C H 0.157384 0.595908 0.505915 0.049 Uiso 1 1 calc R U . . .
C41 C 0.19961(13) 0.58290(18) 0.37079(8) 0.0358(4) Uani 1 1 d . . . . .
H41A H 0.171497 0.676507 0.356219 0.054 Uiso 1 1 calc R U . . .
H41B H 0.149246 0.513569 0.366483 0.054 Uiso 1 1 calc R U . . .
H41C H 0.236181 0.553615 0.342508 0.054 Uiso 1 1 calc R U . . .
C42 C 0.36542(12) 0.72939(16) 0.45992(8) 0.0310(3) Uani 1 1 d . . . . .
H42A H 0.332423 0.816647 0.439438 0.046 Uiso 1 1 calc R U . . .
H42B H 0.404545 0.696002 0.434152 0.046 Uiso 1 1 calc R U . . .
H42C H 0.405852 0.748676 0.506533 0.046 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 B2 1.619(2) . ?
C1 B1 1.6580(19) . ?
C1 P1 1.7455(14) . ?
C1 H1 0.9800 . ?
Si1 C2 1.8300(14) . ?
Si1 C3 1.8781(17) . ?
Si1 C4 1.8799(16) . ?
Si1 C5 1.8844(17) . ?
P1 C40 1.7920(16) . ?
P1 C42 1.7988(15) . ?
P1 C41 1.7993(16) . ?
B1 C2 1.485(2) . ?
B1 C20 1.587(2) . ?
B1 B2 1.869(2) . ?
C2 B2 1.492(2) . ?
B2 C30 1.593(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C20 C25 1.4104(19) . ?
C20 C21 1.4177(19) . ?
C21 C22 1.392(2) . ?
C21 C26 1.509(2) . ?
C22 C23 1.387(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.394(2) . ?
C23 C27 1.510(2) . ?
C24 C25 1.3987(19) . ?
C24 H24 0.9300 . ?
C25 C28 1.5128(19) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C31 1.4126(19) . ?
C30 C35 1.4171(19) . ?
C31 C32 1.397(2) . ?
C31 C36 1.5150(19) . ?
C32 C33 1.389(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.393(2) . ?
C33 C37 1.511(2) . ?
C34 C35 1.390(2) . ?
C34 H34 0.9300 . ?
C35 C38 1.510(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
B2 C1 B1 69.52(9) . . ?
B2 C1 P1 122.24(10) . . ?
B1 C1 P1 109.24(9) . . ?
B2 C1 H1 115.6 . . ?
B1 C1 H1 115.6 . . ?
P1 C1 H1 115.6 . . ?
C2 Si1 C3 111.02(7) . . ?
C2 Si1 C4 111.23(7) . . ?
C3 Si1 C4 105.11(8) . . ?
C2 Si1 C5 110.89(7) . . ?
C3 Si1 C5 109.67(8) . . ?
C4 Si1 C5 108.74(8) . . ?
C1 P1 C40 114.48(7) . . ?
C1 P1 C42 113.54(7) . . ?
C40 P1 C42 106.67(8) . . ?
C1 P1 C41 110.37(7) . . ?
C40 P1 C41 106.56(8) . . ?
C42 P1 C41 104.51(8) . . ?
C2 B1 C20 134.15(12) . . ?
C2 B1 C1 99.21(11) . . ?
C20 B1 C1 126.00(12) . . ?
C2 B1 B2 51.30(8) . . ?
C20 B1 B2 152.31(12) . . ?
C1 B1 B2 54.25(8) . . ?
B1 C2 B2 77.76(11) . . ?
B1 C2 Si1 139.48(11) . . ?
B2 C2 Si1 134.11(11) . . ?
C2 B2 C30 131.20(13) . . ?
C2 B2 C1 100.67(11) . . ?
C30 B2 C1 126.35(12) . . ?
C2 B2 B1 50.95(8) . . ?
C30 B2 B1 147.37(12) . . ?
C1 B2 B1 56.23(8) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C25 C20 C21 117.24(12) . . ?
C25 C20 B1 122.68(12) . . ?
C21 C20 B1 120.09(12) . . ?
C22 C21 C20 120.43(13) . . ?
C22 C21 C26 117.77(12) . . ?
C20 C21 C26 121.79(12) . . ?
C23 C22 C21 122.35(13) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C22 C23 C24 117.52(13) . . ?
C22 C23 C27 120.71(13) . . ?
C24 C23 C27 121.76(14) . . ?
C23 C24 C25 121.60(13) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C20 120.82(13) . . ?
C24 C25 C28 117.49(12) . . ?
C20 C25 C28 121.67(12) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C30 C35 117.05(13) . . ?
C31 C30 B2 123.49(12) . . ?
C35 C30 B2 119.39(12) . . ?
C32 C31 C30 120.60(13) . . ?
C32 C31 C36 116.65(13) . . ?
C30 C31 C36 122.75(12) . . ?
C33 C32 C31 121.97(13) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C34 117.65(13) . . ?
C32 C33 C37 121.96(14) . . ?
C34 C33 C37 120.38(14) . . ?
C35 C34 C33 121.72(13) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C30 121.01(13) . . ?
C34 C35 C38 118.60(13) . . ?
C30 C35 C38 120.39(13) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P1 C40 H40A 109.5 . . ?
P1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
P1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
P1 C41 H41A 109.5 . . ?
P1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
P1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
P1 C42 H42A 109.5 . . ?
P1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
P1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B2 C1 P1 C40 -19.96(14) . . . . ?
B1 C1 P1 C40 57.45(11) . . . . ?
B2 C1 P1 C42 102.87(12) . . . . ?
B1 C1 P1 C42 -179.72(9) . . . . ?
B2 C1 P1 C41 -140.18(12) . . . . ?
B1 C1 P1 C41 -62.77(11) . . . . ?
B2 C1 B1 C2 26.20(10) . . . . ?
P1 C1 B1 C2 -92.01(11) . . . . ?
B2 C1 B1 C20 -145.65(15) . . . . ?
P1 C1 B1 C20 96.14(14) . . . . ?
P1 C1 B1 B2 -118.21(10) . . . . ?
C20 B1 C2 B2 143.47(17) . . . . ?
C1 B1 C2 B2 -27.33(10) . . . . ?
C20 B1 C2 Si1 -3.9(3) . . . . ?
C1 B1 C2 Si1 -174.73(12) . . . . ?
B2 B1 C2 Si1 -147.39(18) . . . . ?
C3 Si1 C2 B1 146.68(15) . . . . ?
C4 Si1 C2 B1 -96.64(17) . . . . ?
C5 Si1 C2 B1 24.50(18) . . . . ?
C3 Si1 C2 B2 13.86(16) . . . . ?
C4 Si1 C2 B2 130.54(14) . . . . ?
C5 Si1 C2 B2 -108.31(15) . . . . ?
B1 C2 B2 C30 -136.98(16) . . . . ?
Si1 C2 B2 C30 13.8(2) . . . . ?
B1 C2 B2 C1 28.19(10) . . . . ?
Si1 C2 B2 C1 179.00(11) . . . . ?
Si1 C2 B2 B1 150.81(16) . . . . ?
B1 C1 B2 C2 -26.19(10) . . . . ?
P1 C1 B2 C2 74.20(13) . . . . ?
B1 C1 B2 C30 139.97(15) . . . . ?
P1 C1 B2 C30 -119.64(13) . . . . ?
P1 C1 B2 B1 100.39(12) . . . . ?
C20 B1 B2 C2 -113.2(3) . . . . ?
C1 B1 B2 C2 146.05(13) . . . . ?
C2 B1 B2 C30 107.8(2) . . . . ?
C20 B1 B2 C30 -5.4(4) . . . . ?
C1 B1 B2 C30 -106.1(2) . . . . ?
C2 B1 B2 C1 -146.05(13) . . . . ?
C20 B1 B2 C1 100.8(3) . . . . ?
C2 B1 C20 C25 -122.67(17) . . . . ?
C1 B1 C20 C25 46.09(19) . . . . ?
B2 B1 C20 C25 -34.1(3) . . . . ?
C2 B1 C20 C21 57.3(2) . . . . ?
C1 B1 C20 C21 -133.95(14) . . . . ?
B2 B1 C20 C21 145.8(2) . . . . ?
C25 C20 C21 C22 0.46(19) . . . . ?
B1 C20 C21 C22 -179.50(12) . . . . ?
C25 C20 C21 C26 -179.16(12) . . . . ?
B1 C20 C21 C26 0.88(19) . . . . ?
C20 C21 C22 C23 1.0(2) . . . . ?
C26 C21 C22 C23 -179.40(13) . . . . ?
C21 C22 C23 C24 -1.1(2) . . . . ?
C21 C22 C23 C27 180.00(13) . . . . ?
C22 C23 C24 C25 -0.2(2) . . . . ?
C27 C23 C24 C25 178.70(13) . . . . ?
C23 C24 C25 C20 1.6(2) . . . . ?
C23 C24 C25 C28 -176.76(12) . . . . ?
C21 C20 C25 C24 -1.71(19) . . . . ?
B1 C20 C25 C24 178.25(12) . . . . ?
C21 C20 C25 C28 176.60(12) . . . . ?
B1 C20 C25 C28 -3.4(2) . . . . ?
C2 B2 C30 C31 53.2(2) . . . . ?
C1 B2 C30 C31 -108.61(16) . . . . ?
B1 B2 C30 C31 -26.1(3) . . . . ?
C2 B2 C30 C35 -123.69(16) . . . . ?
C1 B2 C30 C35 74.51(18) . . . . ?
B1 B2 C30 C35 157.01(18) . . . . ?
C35 C30 C31 C32 0.4(2) . . . . ?
B2 C30 C31 C32 -176.52(13) . . . . ?
C35 C30 C31 C36 179.90(13) . . . . ?
B2 C30 C31 C36 3.0(2) . . . . ?
C30 C31 C32 C33 -0.5(2) . . . . ?
C36 C31 C32 C33 -179.98(13) . . . . ?
C31 C32 C33 C34 0.2(2) . . . . ?
C31 C32 C33 C37 179.37(14) . . . . ?
C32 C33 C34 C35 0.1(2) . . . . ?
C37 C33 C34 C35 -179.10(14) . . . . ?
C33 C34 C35 C30 -0.1(2) . . . . ?
C33 C34 C35 C38 179.26(14) . . . . ?
C31 C30 C35 C34 -0.1(2) . . . . ?
B2 C30 C35 C34 176.93(13) . . . . ?
C31 C30 C35 C38 -179.50(13) . . . . ?
B2 C30 C35 C38 -2.4(2) . . . . ?

_refine_diff_density_max         0.378
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.048



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_DoPr041_UwSc_a
_database_code_depnum_ccdc_archive 'CCDC 2076372'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_DoPr041_UwSc_a      
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.5 Ratio
RESPONSE: potential disorder intwo iPr groups which were not modelled
;
_vrf_PLAT910_DoPr041_UwSc_a      
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          6 Note
RESPONSE: Reflections affected by beamstop
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        5-Fc
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H50 B2 Fe2 N4, 2(C6 H6)'
_chemical_formula_sum            'C52 H62 B2 Fe2 N4'
_chemical_formula_weight         876.37

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.7631(17)
_cell_length_b                   14.107(3)
_cell_length_c                   17.311(4)
_cell_angle_alpha                66.988(9)
_cell_angle_beta                 73.379(11)
_cell_angle_gamma                72.819(18)
_cell_volume                     2267.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.73


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    0.680
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7032
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            46893
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.302
_diffrn_reflns_theta_max         26.017
_diffrn_reflns_theta_full        26.000
_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             8938
_reflns_number_gt                7040
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The asymmetric unit contains 2 heavily disordered benzene molecules, 
modelled as fourfold disordered in a 20:12:55:13 ratio (RESI 11 - 14) 
and threefold disordered in a 59:21:20 (RESI 21- 23), respectively, using SUMP 1.0.
The benzene rings within these residues were idealized with AFIX 66
and their ADPs restrained with SIMU 0.005.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+2.1997P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8938
_refine_ls_number_parameters     742
_refine_ls_number_restraints     1262
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      0.986
_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
C1 C 0.5781(2) 0.24185(19) 0.30848(16) 0.0209(5) Uani 1 1 d . . . . .
H1 H 0.522269 0.192178 0.334637 0.025 Uiso 1 1 calc R U . . .
C2 C 0.6498(2) 0.24826(18) 0.35808(15) 0.0180(5) Uani 1 1 d . . . . .
C3 C 0.6415(2) 0.18169(18) 0.44957(16) 0.0196(5) Uani 1 1 d . . . . .
C4 C 0.6146(2) 0.07759(19) 0.48726(16) 0.0216(5) Uani 1 1 d . . . . .
H4 H 0.594440 0.041074 0.457988 0.026 Uiso 1 1 calc R U . . .
C5 C 0.6229(2) 0.0376(2) 0.57522(17) 0.0258(6) Uani 1 1 d . . . . .
H5 H 0.610445 -0.029904 0.614256 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6531(2) 0.1167(2) 0.59452(17) 0.0258(6) Uani 1 1 d . . . . .
H6 H 0.663659 0.111742 0.648694 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6645(2) 0.2051(2) 0.51722(16) 0.0223(5) Uani 1 1 d . . . . .
H7 H 0.684207 0.269052 0.511644 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3413(2) 0.2961(2) 0.57598(17) 0.0254(6) Uani 1 1 d . . . . .
H8 H 0.358529 0.358142 0.576478 0.030 Uiso 1 1 calc R U . . .
C9 C 0.3230(2) 0.2811(2) 0.50391(17) 0.0232(5) Uani 1 1 d . . . . .
H9 H 0.326087 0.331159 0.447789 0.028 Uiso 1 1 calc R U . . .
C10 C 0.2992(2) 0.1776(2) 0.53050(17) 0.0240(5) Uani 1 1 d . . . . .
H10 H 0.283755 0.146521 0.495239 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3028(2) 0.1292(2) 0.61929(18) 0.0269(6) Uani 1 1 d . . . . .
H11 H 0.289604 0.060193 0.653775 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3295(3) 0.2024(2) 0.64742(18) 0.0284(6) Uani 1 1 d . . . . .
H12 H 0.337909 0.190660 0.703766 0.034 Uiso 1 1 calc R U . . .
C20 C 0.7276(2) 0.33633(19) 0.16805(16) 0.0219(5) Uani 1 1 d . . . . .
C21 C 0.9129(3) 0.3768(2) 0.16830(17) 0.0266(6) Uani 1 1 d . . . . .
H21 H 0.978843 0.388663 0.188104 0.032 Uiso 1 1 calc R U . . .
C22 C 0.9150(3) 0.3900(2) 0.08697(17) 0.0310(6) Uani 1 1 d . . . . .
H22 H 0.982423 0.411983 0.038798 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5318(3) 0.2472(2) 0.16294(18) 0.0284(6) Uani 1 1 d . . . . .
H23 H 0.540216 0.288348 0.100425 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3869(3) 0.2360(2) 0.19941(18) 0.0308(6) Uani 1 1 d . . . . .
H24A H 0.328365 0.305846 0.185733 0.046 Uiso 1 1 calc R U . . .
H24B H 0.374518 0.201861 0.261640 0.046 Uiso 1 1 calc R U . . .
H24C H 0.365406 0.193057 0.174095 0.046 Uiso 1 1 calc R U . . .
C25 C 0.6198(3) 0.1368(3) 0.1732(3) 0.0487(9) Uani 1 1 d . . . . .
H25A H 0.712842 0.142461 0.150940 0.073 Uiso 1 1 calc R U . . .
H25B H 0.594182 0.103878 0.141213 0.073 Uiso 1 1 calc R U . . .
H25C H 0.608415 0.093515 0.233861 0.073 Uiso 1 1 calc R U . . .
C26 C 0.7634(3) 0.3752(2) 0.00709(17) 0.0313(6) Uani 1 1 d . . . . .
H26 H 0.667581 0.372366 0.020057 0.038 Uiso 1 1 calc R U . . .
C27 C 0.8440(4) 0.2837(3) -0.0230(3) 0.0641(11) Uani 1 1 d . . . . .
H27A H 0.824368 0.217606 0.020781 0.096 Uiso 1 1 calc R U . . .
H27B H 0.938672 0.282557 -0.032666 0.096 Uiso 1 1 calc R U . . .
H27C H 0.821249 0.291752 -0.076401 0.096 Uiso 1 1 calc R U . . .
C28 C 0.7817(4) 0.4799(3) -0.06077(19) 0.0444(8) Uani 1 1 d . . . . .
H28A H 0.733482 0.536815 -0.037690 0.067 Uiso 1 1 calc R U . . .
H28B H 0.747173 0.488971 -0.110405 0.067 Uiso 1 1 calc R U . . .
H28C H 0.876172 0.481674 -0.078251 0.067 Uiso 1 1 calc R U . . .
C30 C 0.8785(2) 0.29146(18) 0.35680(15) 0.0187(5) Uani 1 1 d . . . . .
C31 C 1.0481(2) 0.2716(2) 0.41715(18) 0.0275(6) Uani 1 1 d . . . . .
H31 H 1.102943 0.285166 0.444363 0.033 Uiso 1 1 calc R U . . .
C32 C 1.0708(2) 0.1872(2) 0.39376(18) 0.0280(6) Uani 1 1 d . . . . .
H32 H 1.144832 0.129823 0.400946 0.034 Uiso 1 1 calc R U . . .
C33 C 0.8762(3) 0.4380(2) 0.40916(18) 0.0252(6) Uani 1 1 d . . . . .
H33 H 0.783184 0.463533 0.399168 0.030 Uiso 1 1 calc R U . . .
C34 C 0.9568(3) 0.5180(2) 0.3455(2) 0.0360(7) Uani 1 1 d . . . . .
H34A H 0.956720 0.523928 0.287168 0.054 Uiso 1 1 calc R U . . .
H34B H 1.048128 0.495215 0.354925 0.054 Uiso 1 1 calc R U . . .
H34C H 0.917635 0.586661 0.353168 0.054 Uiso 1 1 calc R U . . .
C35 C 0.8727(3) 0.4236(2) 0.50138(19) 0.0339(6) Uani 1 1 d . . . . .
H35A H 0.826437 0.366941 0.539848 0.051 Uiso 1 1 calc R U . . .
H35B H 0.825901 0.489273 0.512772 0.051 Uiso 1 1 calc R U . . .
H35C H 0.963521 0.405439 0.510997 0.051 Uiso 1 1 calc R U . . .
C36 C 0.9557(3) 0.1195(2) 0.32435(18) 0.0263(6) Uani 1 1 d . . . . .
H36 H 0.870148 0.143070 0.303684 0.032 Uiso 1 1 calc R U . . .
C37 C 1.0689(3) 0.1108(2) 0.2494(2) 0.0378(7) Uani 1 1 d . . . . .
H37A H 1.067417 0.180026 0.204591 0.057 Uiso 1 1 calc R U . . .
H37B H 1.058716 0.060687 0.226440 0.057 Uiso 1 1 calc R U . . .
H37C H 1.153517 0.086211 0.268825 0.057 Uiso 1 1 calc R U . . .
C38 C 0.9538(3) 0.0144(2) 0.39676(19) 0.0295(6) Uani 1 1 d . . . . .
H38A H 0.884128 0.024311 0.445414 0.044 Uiso 1 1 calc R U . . .
H38B H 1.039932 -0.012941 0.414437 0.044 Uiso 1 1 calc R U . . .
H38C H 0.936198 -0.035829 0.377007 0.044 Uiso 1 1 calc R U . . .
C40 C 0.6592(2) 0.44880(19) 0.31685(16) 0.0217(5) Uani 1 1 d . . . . .
C41 C 0.5423(2) 0.4715(2) 0.37781(17) 0.0237(5) Uani 1 1 d . . . . .
H41 H 0.505176 0.420410 0.427185 0.028 Uiso 1 1 calc R U . . .
C42 C 0.4903(3) 0.5825(2) 0.35294(19) 0.0296(6) Uani 1 1 d . . . . .
H42 H 0.413376 0.617576 0.382319 0.036 Uiso 1 1 calc R U . . .
C43 C 0.5744(3) 0.6308(2) 0.2764(2) 0.0329(7) Uani 1 1 d . . . . .
H43 H 0.564001 0.704106 0.245414 0.039 Uiso 1 1 calc R U . . .
C44 C 0.6775(3) 0.5497(2) 0.25436(18) 0.0268(6) Uani 1 1 d . . . . .
H44 H 0.747533 0.560562 0.205830 0.032 Uiso 1 1 calc R U . . .
C45 C 0.4816(2) 0.42647(19) 0.20136(16) 0.0225(5) Uani 1 1 d . . . . .
C46 C 0.3615(2) 0.4501(2) 0.25915(17) 0.0237(5) Uani 1 1 d . . . . .
H46 H 0.321246 0.399237 0.307048 0.028 Uiso 1 1 calc R U . . .
C47 C 0.3109(3) 0.5613(2) 0.23429(17) 0.0262(6) Uani 1 1 d . . . . .
H47 H 0.232734 0.596664 0.262461 0.031 Uiso 1 1 calc R U . . .
C48 C 0.3988(3) 0.6091(2) 0.15992(18) 0.0292(6) Uani 1 1 d . . . . .
H48 H 0.390324 0.682391 0.129156 0.035 Uiso 1 1 calc R U . . .
C49 C 0.5022(3) 0.5273(2) 0.13970(17) 0.0266(6) Uani 1 1 d . . . . .
H49 H 0.574307 0.537673 0.092460 0.032 Uiso 1 1 calc R U . . .
B1 B 0.5784(3) 0.3110(2) 0.20849(18) 0.0214(6) Uani 1 1 d . . . . .
B2 B 0.7431(3) 0.3342(2) 0.31546(18) 0.0188(6) Uani 1 1 d . . . . .
N1 N 0.7986(2) 0.34310(16) 0.21831(13) 0.0217(4) Uani 1 1 d . . . . .
N2 N 0.7994(2) 0.36515(18) 0.08691(14) 0.0272(5) Uani 1 1 d . . . . .
N3 N 0.93008(19) 0.33551(16) 0.39437(14) 0.0212(4) Uani 1 1 d . . . . .
N4 N 0.96590(19) 0.19928(16) 0.35710(13) 0.0213(4) Uani 1 1 d . . . . .
Fe1 Fe 0.47925(3) 0.17080(3) 0.55099(2) 0.01907(10) Uani 1 1 d . . . . .
Fe2 Fe 0.49704(4) 0.52658(3) 0.25876(2) 0.02284(10) Uani 1 1 d . . . . .
C1_11 C 0.8149(13) 0.8349(12) 0.0628(9) 0.0521(14) Uani 0.202(3) 1 d G U P A -1
H1_11 H 0.902466 0.830043 0.067635 0.063 Uiso 0.202(3) 1 calc R U P A -1
C2_11 C 0.7084(16) 0.8970(11) 0.1005(9) 0.0528(15) Uani 0.202(3) 1 d G U P A -1
H2_11 H 0.723147 0.934629 0.130969 0.063 Uiso 0.202(3) 1 calc R U P A -1
C3_11 C 0.5802(14) 0.9041(14) 0.0935(10) 0.0521(15) Uani 0.202(3) 1 d G U P A
-1
H3_11 H 0.507391 0.946582 0.119182 0.063 Uiso 0.202(3) 1 calc R U P A -1
C4_11 C 0.5585(12) 0.8491(16) 0.0488(10) 0.0529(14) Uani 0.202(3) 1 d G U P A
-1
H4_11 H 0.470950 0.853952 0.044062 0.063 Uiso 0.202(3) 1 calc R U P A -1
C5_11 C 0.6651(15) 0.7870(13) 0.0112(9) 0.0535(14) Uani 0.202(3) 1 d G U P A -1
H5_11 H 0.650266 0.749366 -0.019272 0.064 Uiso 0.202(3) 1 calc R U P A -1
C6_11 C 0.7932(13) 0.7799(11) 0.0182(9) 0.0530(14) Uani 0.202(3) 1 d G U P A -1
H6_11 H 0.866025 0.737411 -0.007486 0.064 Uiso 0.202(3) 1 calc R U P A -1
C1_12 C 0.5855(17) 0.8163(18) 0.0857(13) 0.0530(13) Uani 0.119(2) 1 d G U P B
-2
H1_12 H 0.504009 0.805142 0.124115 0.064 Uiso 0.119(2) 1 calc R U P B -2
C2_12 C 0.662(2) 0.8717(17) 0.0972(12) 0.0530(14) Uani 0.119(2) 1 d G U P B -2
H2_12 H 0.633448 0.898335 0.143483 0.064 Uiso 0.119(2) 1 calc R U P B -2
C3_12 C 0.782(2) 0.8881(17) 0.0411(13) 0.0531(16) Uani 0.119(2) 1 d G U P B -2
H3_12 H 0.834250 0.925891 0.048954 0.064 Uiso 0.119(2) 1 calc R U P B -2
C4_12 C 0.8241(17) 0.8491(17) -0.0266(12) 0.0540(17) Uani 0.119(2) 1 d G U P B
-2
H4_12 H 0.905614 0.860253 -0.064943 0.065 Uiso 0.119(2) 1 calc R U P B -2
C5_12 C 0.747(2) 0.7937(17) -0.0381(11) 0.0536(17) Uani 0.119(2) 1 d G U P B -2
H5_12 H 0.776176 0.767060 -0.084312 0.064 Uiso 0.119(2) 1 calc R U P B -2
C6_12 C 0.628(2) 0.7773(18) 0.0181(14) 0.0530(15) Uani 0.119(2) 1 d G U P B -2
H6_12 H 0.575374 0.739503 0.010217 0.064 Uiso 0.119(2) 1 calc R U P B -2
C1_13 C 0.5748(5) 0.9036(5) 0.0768(4) 0.0520(13) Uani 0.544(3) 1 d G U P C -3
H1_13 H 0.504993 0.960419 0.085299 0.062 Uiso 0.544(3) 1 calc R U P C -3
C2_13 C 0.5638(5) 0.8454(6) 0.0311(4) 0.0526(12) Uani 0.544(3) 1 d G U P C -3
H2_13 H 0.486341 0.862504 0.008386 0.063 Uiso 0.544(3) 1 calc R U P C -3
C3_13 C 0.6660(6) 0.7622(5) 0.0187(3) 0.0532(12) Uani 0.544(3) 1 d G U P C -3
H3_13 H 0.658404 0.722495 -0.012495 0.064 Uiso 0.544(3) 1 calc R U P C -3
C4_13 C 0.7793(5) 0.7372(4) 0.0520(3) 0.0537(12) Uani 0.544(3) 1 d G U P C -3
H4_13 H 0.849119 0.680401 0.043537 0.064 Uiso 0.544(3) 1 calc R U P C -3
C5_13 C 0.7903(5) 0.7954(4) 0.0977(3) 0.0532(11) Uani 0.544(3) 1 d G U P C -3
H5_13 H 0.867773 0.778315 0.120450 0.064 Uiso 0.544(3) 1 calc R U P C -3
C6_13 C 0.6881(6) 0.8786(4) 0.1101(3) 0.0507(12) Uani 0.544(3) 1 d G U P C -3
H6_13 H 0.695712 0.918324 0.141332 0.061 Uiso 0.544(3) 1 calc R U P C -3
C1_14 C 0.712(2) 0.7522(12) 0.0513(13) 0.0532(14) Uani 0.134(3) 1 d G U P D -4
H1_14 H 0.763781 0.684413 0.052801 0.064 Uiso 0.134(3) 1 calc R U P D -4
C2_14 C 0.724(2) 0.8001(15) 0.1044(12) 0.0524(14) Uani 0.134(3) 1 d G U P D -4
H2_14 H 0.785150 0.764970 0.142245 0.063 Uiso 0.134(3) 1 calc R U P D -4
C3_14 C 0.648(2) 0.8993(15) 0.1022(12) 0.0525(15) Uani 0.134(3) 1 d G U P D -4
H3_14 H 0.656722 0.932010 0.138531 0.063 Uiso 0.134(3) 1 calc R U P D -4
C4_14 C 0.559(2) 0.9507(13) 0.0469(13) 0.0539(16) Uani 0.134(3) 1 d G U P D -4
H4_14 H 0.506925 1.018493 0.045374 0.065 Uiso 0.134(3) 1 calc R U P D -4
C5_14 C 0.5464(19) 0.9028(15) -0.0062(12) 0.0541(16) Uani 0.134(3) 1 d G U P D
-4
H5_14 H 0.485554 0.937937 -0.044070 0.065 Uiso 0.134(3) 1 calc R U P D -4
C6_14 C 0.623(2) 0.8036(15) -0.0040(12) 0.0533(15) Uani 0.134(3) 1 d G U P D -4
H6_14 H 0.613980 0.770898 -0.040358 0.064 Uiso 0.134(3) 1 calc R U P D -4
C1_21 C 0.2414(3) 0.8684(4) 0.1829(3) 0.0460(12) Uani 0.589(3) 1 d G U P E 1
H1_21 H 0.334068 0.857401 0.179103 0.055 Uiso 0.589(3) 1 calc R U P E 1
C2_21 C 0.1641(5) 0.8134(3) 0.2570(3) 0.0444(12) Uani 0.589(3) 1 d G U P E 1
H2_21 H 0.203954 0.764815 0.303847 0.053 Uiso 0.589(3) 1 calc R U P E 1
C3_21 C 0.0285(4) 0.8294(3) 0.2625(3) 0.0436(12) Uani 0.589(3) 1 d G U P E 1
H3_21 H -0.024299 0.791815 0.313126 0.052 Uiso 0.589(3) 1 calc R U P E 1
C4_21 C -0.0298(3) 0.9004(4) 0.1939(3) 0.0440(11) Uani 0.589(3) 1 d G U P E 1
H4_21 H -0.122439 0.911401 0.197662 0.053 Uiso 0.589(3) 1 calc R U P E 1
C5_21 C 0.0475(5) 0.9554(4) 0.1198(2) 0.0445(10) Uani 0.589(3) 1 d G U P E 1
H5_21 H 0.007672 1.003988 0.072917 0.053 Uiso 0.589(3) 1 calc R U P E 1
C6_21 C 0.1831(4) 0.9394(4) 0.1143(2) 0.0462(12) Uani 0.589(3) 1 d G U P E 1
H6_21 H 0.235925 0.976989 0.063636 0.055 Uiso 0.589(3) 1 calc R U P E 1
C1_22 C 0.0733(12) 0.8963(10) 0.1408(7) 0.0430(14) Uani 0.210(3) 1 d G U P F 2
H1_22 H 0.041149 0.925785 0.088807 0.052 Uiso 0.210(3) 1 calc R U P F 2
C2_22 C -0.0088(10) 0.8524(10) 0.2174(8) 0.0433(16) Uani 0.210(3) 1 d G U P F 2
H2_22 H -0.096989 0.851908 0.217721 0.052 Uiso 0.210(3) 1 calc R U P F 2
C3_22 C 0.0383(12) 0.8093(10) 0.2934(7) 0.0424(16) Uani 0.210(3) 1 d G U P F 2
H3_22 H -0.017801 0.779310 0.345722 0.051 Uiso 0.210(3) 1 calc R U P F 2
C4_22 C 0.1674(13) 0.8101(11) 0.2928(7) 0.0432(17) Uani 0.210(3) 1 d G U P F 2
H4_22 H 0.199524 0.780589 0.344811 0.052 Uiso 0.210(3) 1 calc R U P F 2
C5_22 C 0.2494(11) 0.8539(11) 0.2163(8) 0.0451(16) Uani 0.210(3) 1 d G U P F 2
H5_22 H 0.337664 0.854465 0.215899 0.054 Uiso 0.210(3) 1 calc R U P F 2
C6_22 C 0.2024(11) 0.8971(10) 0.1402(7) 0.0442(15) Uani 0.210(3) 1 d G U P F 2
H6_22 H 0.258478 0.927064 0.087897 0.053 Uiso 0.210(3) 1 calc R U P F 2
C1_23 C 0.2236(10) 0.9226(11) 0.1281(8) 0.0436(16) Uani 0.201(3) 1 d G U P G 3
H1_23 H 0.305106 0.943093 0.096777 0.052 Uiso 0.201(3) 1 calc R U P G 3
C2_23 C 0.1094(14) 0.9705(8) 0.0938(6) 0.0435(17) Uani 0.201(3) 1 d G U P G 3
H2_23 H 0.112852 1.023647 0.039103 0.052 Uiso 0.201(3) 1 calc R U P G 3
C3_23 C -0.0099(10) 0.9406(10) 0.1397(9) 0.0429(16) Uani 0.201(3) 1 d G U P G 3
H3_23 H -0.087985 0.973271 0.116276 0.051 Uiso 0.201(3) 1 calc R U P G 3
C4_23 C -0.0150(10) 0.8628(11) 0.2198(9) 0.0435(16) Uani 0.201(3) 1 d G U P G 3
H4_23 H -0.096568 0.842339 0.251124 0.052 Uiso 0.201(3) 1 calc R U P G 3
C5_23 C 0.0992(14) 0.8149(9) 0.2541(6) 0.0444(14) Uani 0.201(3) 1 d G U P G 3
H5_23 H 0.095684 0.761783 0.308800 0.053 Uiso 0.201(3) 1 calc R U P G 3
C6_23 C 0.2185(10) 0.8449(10) 0.2082(9) 0.0447(16) Uani 0.201(3) 1 d G U P G 3
H6_23 H 0.296522 0.812158 0.231628 0.054 Uiso 0.201(3) 1 calc R U P G 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.350(3) . ?
C1 B1 1.620(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.485(3) . ?
C2 B2 1.618(3) . ?
C3 C7 1.435(3) . ?
C3 C4 1.435(3) . ?
C3 Fe1 2.085(2) . ?
C4 C5 1.422(4) . ?
C4 Fe1 2.037(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.424(4) . ?
C5 Fe1 2.033(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.432(4) . ?
C6 Fe1 2.040(2) . ?
C6 H6 0.9500 . ?
C7 Fe1 2.057(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(4) . ?
C8 C12 1.423(4) . ?
C8 Fe1 2.049(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.428(4) . ?
C9 Fe1 2.039(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.424(4) . ?
C10 Fe1 2.036(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.427(4) . ?
C11 Fe1 2.045(2) . ?
C11 H11 0.9500 . ?
C12 Fe1 2.050(3) . ?
C12 H12 0.9500 . ?
C20 N1 1.356(3) . ?
C20 N2 1.361(3) . ?
C20 B1 1.642(4) . ?
C21 C22 1.341(4) . ?
C21 N1 1.380(3) . ?
C21 H21 0.9500 . ?
C22 N2 1.389(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.537(4) . ?
C23 C25 1.538(4) . ?
C23 B1 1.652(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N2 1.483(3) . ?
C26 C28 1.510(4) . ?
C26 C27 1.515(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 N3 1.358(3) . ?
C30 N4 1.360(3) . ?
C30 B2 1.655(3) . ?
C31 C32 1.338(4) . ?
C31 N3 1.384(3) . ?
C31 H31 0.9500 . ?
C32 N4 1.385(3) . ?
C32 H32 0.9500 . ?
C33 N3 1.484(3) . ?
C33 C34 1.517(4) . ?
C33 C35 1.519(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N4 1.486(3) . ?
C36 C37 1.522(4) . ?
C36 C38 1.523(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 C41 1.437(4) . ?
C40 C44 1.440(4) . ?
C40 B2 1.608(4) . ?
C40 Fe2 2.067(2) . ?
C41 C42 1.430(4) . ?
C41 Fe2 2.046(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.418(4) . ?
C42 Fe2 2.047(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.427(4) . ?
C43 Fe2 2.042(3) . ?
C43 H43 0.9500 . ?
C44 Fe2 2.038(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.431(4) . ?
C45 C49 1.441(3) . ?
C45 B1 1.634(4) . ?
C45 Fe2 2.083(2) . ?
C46 C47 1.430(4) . ?
C46 Fe2 2.052(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.417(4) . ?
C47 Fe2 2.043(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.424(4) . ?
C48 Fe2 2.037(3) . ?
C48 H48 0.9500 . ?
C49 Fe2 2.042(3) . ?
C49 H49 0.9500 . ?
B2 N1 1.583(3) . ?
C1_11 C2_11 1.3900 . ?
C1_11 C6_11 1.3900 . ?
C1_11 H1_11 0.9500 . ?
C2_11 C3_11 1.3900 . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.3900 . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.3900 . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.3900 . ?
C5_11 H5_11 0.9500 . ?
C6_11 H6_11 0.9500 . ?
C1_12 C2_12 1.3900 . ?
C1_12 C6_12 1.3900 . ?
C1_12 H1_12 0.9500 . ?
C2_12 C3_12 1.3900 . ?
C2_12 H2_12 0.9500 . ?
C3_12 C4_12 1.3900 . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.3900 . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.3900 . ?
C5_12 H5_12 0.9500 . ?
C6_12 H6_12 0.9500 . ?
C1_13 C2_13 1.3900 . ?
C1_13 C6_13 1.3900 . ?
C1_13 H1_13 0.9500 . ?
C2_13 C3_13 1.3900 . ?
C2_13 H2_13 0.9500 . ?
C3_13 C4_13 1.3900 . ?
C3_13 H3_13 0.9500 . ?
C4_13 C5_13 1.3900 . ?
C4_13 H4_13 0.9500 . ?
C5_13 C6_13 1.3900 . ?
C5_13 H5_13 0.9500 . ?
C6_13 H6_13 0.9500 . ?
C1_14 C2_14 1.3900 . ?
C1_14 C6_14 1.3900 . ?
C1_14 H1_14 0.9500 . ?
C2_14 C3_14 1.3900 . ?
C2_14 H2_14 0.9500 . ?
C3_14 C4_14 1.3900 . ?
C3_14 H3_14 0.9500 . ?
C4_14 C5_14 1.3900 . ?
C4_14 H4_14 0.9500 . ?
C5_14 C6_14 1.3900 . ?
C5_14 H5_14 0.9500 . ?
C6_14 H6_14 0.9500 . ?
C1_21 C2_21 1.3900 . ?
C1_21 C6_21 1.3900 . ?
C1_21 H1_21 0.9500 . ?
C2_21 C3_21 1.3900 . ?
C2_21 H2_21 0.9500 . ?
C3_21 C4_21 1.3900 . ?
C3_21 H3_21 0.9500 . ?
C4_21 C5_21 1.3900 . ?
C4_21 H4_21 0.9500 . ?
C5_21 C6_21 1.3900 . ?
C5_21 H5_21 0.9500 . ?
C6_21 H6_21 0.9500 . ?
C1_22 C2_22 1.3900 . ?
C1_22 C6_22 1.3900 . ?
C1_22 H1_22 0.9500 . ?
C2_22 C3_22 1.3900 . ?
C2_22 H2_22 0.9500 . ?
C3_22 C4_22 1.3900 . ?
C3_22 H3_22 0.9500 . ?
C4_22 C5_22 1.3900 . ?
C4_22 H4_22 0.9500 . ?
C5_22 C6_22 1.3900 . ?
C5_22 H5_22 0.9500 . ?
C6_22 H6_22 0.9500 . ?
C1_23 C2_23 1.3900 . ?
C1_23 C6_23 1.3900 . ?
C1_23 H1_23 0.9500 . ?
C2_23 C3_23 1.3900 . ?
C2_23 H2_23 0.9500 . ?
C3_23 C4_23 1.3900 . ?
C3_23 H3_23 0.9500 . ?
C4_23 C5_23 1.3900 . ?
C4_23 H4_23 0.9500 . ?
C5_23 C6_23 1.3900 . ?
C5_23 H5_23 0.9500 . ?
C6_23 H6_23 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 B1 126.1(2) . . ?
C2 C1 H1 117.0 . . ?
B1 C1 H1 117.0 . . ?
C1 C2 C3 121.8(2) . . ?
C1 C2 B2 117.8(2) . . ?
C3 C2 B2 120.3(2) . . ?
C7 C3 C4 106.0(2) . . ?
C7 C3 C2 127.7(2) . . ?
C4 C3 C2 126.3(2) . . ?
C7 C3 Fe1 68.69(14) . . ?
C4 C3 Fe1 67.85(14) . . ?
C2 C3 Fe1 130.11(16) . . ?
C5 C4 C3 109.4(2) . . ?
C5 C4 Fe1 69.40(15) . . ?
C3 C4 Fe1 71.43(14) . . ?
C5 C4 H4 125.3 . . ?
C3 C4 H4 125.3 . . ?
Fe1 C4 H4 125.5 . . ?
C4 C5 C6 108.0(2) . . ?
C4 C5 Fe1 69.72(14) . . ?
C6 C5 Fe1 69.81(14) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 H5 126.0 . . ?
Fe1 C5 H5 126.0 . . ?
C5 C6 C7 107.4(2) . . ?
C5 C6 Fe1 69.26(14) . . ?
C7 C6 Fe1 70.17(14) . . ?
C5 C6 H6 126.3 . . ?
C7 C6 H6 126.3 . . ?
Fe1 C6 H6 125.8 . . ?
C6 C7 C3 109.3(2) . . ?
C6 C7 Fe1 68.91(14) . . ?
C3 C7 Fe1 70.80(13) . . ?
C6 C7 H7 125.4 . . ?
C3 C7 H7 125.4 . . ?
Fe1 C7 H7 126.5 . . ?
C9 C8 C12 108.3(2) . . ?
C9 C8 Fe1 69.36(14) . . ?
C12 C8 Fe1 69.73(15) . . ?
C9 C8 H8 125.8 . . ?
C12 C8 H8 125.8 . . ?
Fe1 C8 H8 126.7 . . ?
C8 C9 C10 108.0(2) . . ?
C8 C9 Fe1 70.04(14) . . ?
C10 C9 Fe1 69.38(14) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 126.2 . . ?
C11 C10 C9 107.8(2) . . ?
C11 C10 Fe1 69.91(14) . . ?
C9 C10 Fe1 69.61(14) . . ?
C11 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Fe1 C10 H10 126.0 . . ?
C10 C11 C12 108.1(2) . . ?
C10 C11 Fe1 69.25(14) . . ?
C12 C11 Fe1 69.78(15) . . ?
C10 C11 H11 126.0 . . ?
C12 C11 H11 126.0 . . ?
Fe1 C11 H11 126.6 . . ?
C8 C12 C11 107.8(2) . . ?
C8 C12 Fe1 69.64(15) . . ?
C11 C12 Fe1 69.44(15) . . ?
C8 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
Fe1 C12 H12 126.4 . . ?
N1 C20 N2 106.0(2) . . ?
N1 C20 B1 120.2(2) . . ?
N2 C20 B1 133.4(2) . . ?
C22 C21 N1 108.3(2) . . ?
C22 C21 H21 125.9 . . ?
N1 C21 H21 125.9 . . ?
C21 C22 N2 106.6(2) . . ?
C21 C22 H22 126.7 . . ?
N2 C22 H22 126.7 . . ?
C24 C23 C25 108.4(2) . . ?
C24 C23 B1 112.1(2) . . ?
C25 C23 B1 111.9(2) . . ?
C24 C23 H23 108.1 . . ?
C25 C23 H23 108.1 . . ?
B1 C23 H23 108.1 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 C28 110.5(2) . . ?
N2 C26 C27 109.9(2) . . ?
C28 C26 C27 111.8(3) . . ?
N2 C26 H26 108.2 . . ?
C28 C26 H26 108.2 . . ?
C27 C26 H26 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C30 N4 105.0(2) . . ?
N3 C30 B2 131.0(2) . . ?
N4 C30 B2 124.0(2) . . ?
C32 C31 N3 107.3(2) . . ?
C32 C31 H31 126.3 . . ?
N3 C31 H31 126.3 . . ?
C31 C32 N4 107.0(2) . . ?
C31 C32 H32 126.5 . . ?
N4 C32 H32 126.5 . . ?
N3 C33 C34 109.8(2) . . ?
N3 C33 C35 110.0(2) . . ?
C34 C33 C35 112.6(2) . . ?
N3 C33 H33 108.1 . . ?
C34 C33 H33 108.1 . . ?
C35 C33 H33 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 C37 110.1(2) . . ?
N4 C36 C38 109.5(2) . . ?
C37 C36 C38 112.0(2) . . ?
N4 C36 H36 108.4 . . ?
C37 C36 H36 108.4 . . ?
C38 C36 H36 108.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C40 C44 105.2(2) . . ?
C41 C40 B2 126.7(2) . . ?
C44 C40 B2 127.9(2) . . ?
C41 C40 Fe2 68.77(14) . . ?
C44 C40 Fe2 68.40(14) . . ?
B2 C40 Fe2 123.24(16) . . ?
C42 C41 C40 109.7(2) . . ?
C42 C41 Fe2 69.58(15) . . ?
C40 C41 Fe2 70.33(14) . . ?
C42 C41 H41 125.1 . . ?
C40 C41 H41 125.1 . . ?
Fe2 C41 H41 126.6 . . ?
C43 C42 C41 107.5(2) . . ?
C43 C42 Fe2 69.52(16) . . ?
C41 C42 Fe2 69.52(15) . . ?
C43 C42 H42 126.2 . . ?
C41 C42 H42 126.2 . . ?
Fe2 C42 H42 126.3 . . ?
C42 C43 C44 107.9(2) . . ?
C42 C43 Fe2 69.91(15) . . ?
C44 C43 Fe2 69.40(15) . . ?
C42 C43 H43 126.1 . . ?
C44 C43 H43 126.1 . . ?
Fe2 C43 H43 126.2 . . ?
C43 C44 C40 109.6(2) . . ?
C43 C44 Fe2 69.67(15) . . ?
C40 C44 Fe2 70.54(14) . . ?
C43 C44 H44 125.2 . . ?
C40 C44 H44 125.2 . . ?
Fe2 C44 H44 126.2 . . ?
C46 C45 C49 104.8(2) . . ?
C46 C45 B1 127.1(2) . . ?
C49 C45 B1 128.0(2) . . ?
C46 C45 Fe2 68.60(14) . . ?
C49 C45 Fe2 68.02(15) . . ?
B1 C45 Fe2 124.20(16) . . ?
C47 C46 C45 110.1(2) . . ?
C47 C46 Fe2 69.23(14) . . ?
C45 C46 Fe2 70.91(14) . . ?
C47 C46 H46 124.9 . . ?
C45 C46 H46 124.9 . . ?
Fe2 C46 H46 126.5 . . ?
C48 C47 C46 107.5(2) . . ?
C48 C47 Fe2 69.44(15) . . ?
C46 C47 Fe2 69.90(14) . . ?
C48 C47 H47 126.3 . . ?
C46 C47 H47 126.3 . . ?
Fe2 C47 H47 126.0 . . ?
C47 C48 C49 107.6(2) . . ?
C47 C48 Fe2 69.91(15) . . ?
C49 C48 Fe2 69.75(15) . . ?
C47 C48 H48 126.2 . . ?
C49 C48 H48 126.2 . . ?
Fe2 C48 H48 125.7 . . ?
C48 C49 C45 110.1(2) . . ?
C48 C49 Fe2 69.40(16) . . ?
C45 C49 Fe2 71.10(15) . . ?
C48 C49 H49 125.0 . . ?
C45 C49 H49 125.0 . . ?
Fe2 C49 H49 126.1 . . ?
C1 B1 C45 109.1(2) . . ?
C1 B1 C20 105.8(2) . . ?
C45 B1 C20 104.08(19) . . ?
C1 B1 C23 109.6(2) . . ?
C45 B1 C23 112.1(2) . . ?
C20 B1 C23 115.8(2) . . ?
N1 B2 C40 107.1(2) . . ?
N1 B2 C2 108.25(19) . . ?
C40 B2 C2 111.1(2) . . ?
N1 B2 C30 103.42(19) . . ?
C40 B2 C30 115.46(19) . . ?
C2 B2 C30 111.0(2) . . ?
C20 N1 C21 109.4(2) . . ?
C20 N1 B2 123.6(2) . . ?
C21 N1 B2 126.1(2) . . ?
C20 N2 C22 109.8(2) . . ?
C20 N2 C26 127.8(2) . . ?
C22 N2 C26 122.4(2) . . ?
C30 N3 C31 110.3(2) . . ?
C30 N3 C33 127.9(2) . . ?
C31 N3 C33 121.8(2) . . ?
C30 N4 C32 110.3(2) . . ?
C30 N4 C36 127.1(2) . . ?
C32 N4 C36 122.5(2) . . ?
C5 Fe1 C10 124.05(11) . . ?
C5 Fe1 C4 40.88(10) . . ?
C10 Fe1 C4 106.22(10) . . ?
C5 Fe1 C9 161.36(11) . . ?
C10 Fe1 C9 41.01(10) . . ?
C4 Fe1 C9 124.19(10) . . ?
C5 Fe1 C6 40.93(11) . . ?
C10 Fe1 C6 161.88(10) . . ?
C4 Fe1 C6 68.73(11) . . ?
C9 Fe1 C6 156.12(11) . . ?
C5 Fe1 C11 107.08(10) . . ?
C10 Fe1 C11 40.84(11) . . ?
C4 Fe1 C11 119.90(10) . . ?
C9 Fe1 C11 68.69(11) . . ?
C6 Fe1 C11 125.33(11) . . ?
C5 Fe1 C8 156.44(11) . . ?
C10 Fe1 C8 68.63(10) . . ?
C4 Fe1 C8 161.73(10) . . ?
C9 Fe1 C8 40.61(10) . . ?
C6 Fe1 C8 121.52(11) . . ?
C11 Fe1 C8 68.43(11) . . ?
C5 Fe1 C12 120.88(11) . . ?
C10 Fe1 C12 68.76(11) . . ?
C4 Fe1 C12 155.62(10) . . ?
C9 Fe1 C12 68.57(11) . . ?
C6 Fe1 C12 108.23(11) . . ?
C11 Fe1 C12 40.78(11) . . ?
C8 Fe1 C12 40.63(11) . . ?
C5 Fe1 C7 68.51(10) . . ?
C10 Fe1 C7 155.02(10) . . ?
C4 Fe1 C7 68.05(10) . . ?
C9 Fe1 C7 120.68(10) . . ?
C6 Fe1 C7 40.92(10) . . ?
C11 Fe1 C7 163.30(11) . . ?
C8 Fe1 C7 108.77(10) . . ?
C12 Fe1 C7 126.47(11) . . ?
C5 Fe1 C3 68.95(10) . . ?
C10 Fe1 C3 119.26(10) . . ?
C4 Fe1 C3 40.72(9) . . ?
C9 Fe1 C3 106.66(10) . . ?
C6 Fe1 C3 69.02(10) . . ?
C11 Fe1 C3 154.63(10) . . ?
C8 Fe1 C3 125.19(10) . . ?
C12 Fe1 C3 162.76(10) . . ?
C7 Fe1 C3 40.51(10) . . ?
C48 Fe2 C44 121.30(11) . . ?
C48 Fe2 C49 40.86(11) . . ?
C44 Fe2 C49 105.74(11) . . ?
C48 Fe2 C43 106.90(11) . . ?
C44 Fe2 C43 40.93(11) . . ?
C49 Fe2 C43 122.04(11) . . ?
C48 Fe2 C47 40.65(11) . . ?
C44 Fe2 C47 158.34(10) . . ?
C49 Fe2 C47 68.25(11) . . ?
C43 Fe2 C47 123.26(11) . . ?
C48 Fe2 C41 160.92(11) . . ?
C44 Fe2 C41 68.08(11) . . ?
C49 Fe2 C41 157.48(10) . . ?
C43 Fe2 C41 68.38(11) . . ?
C47 Fe2 C41 125.30(11) . . ?
C48 Fe2 C42 123.61(11) . . ?
C44 Fe2 C42 68.50(11) . . ?
C49 Fe2 C42 159.06(11) . . ?
C43 Fe2 C42 40.57(12) . . ?
C47 Fe2 C42 109.27(11) . . ?
C41 Fe2 C42 40.90(10) . . ?
C48 Fe2 C46 68.30(10) . . ?
C44 Fe2 C46 157.94(10) . . ?
C49 Fe2 C46 67.54(10) . . ?
C43 Fe2 C46 160.49(11) . . ?
C47 Fe2 C46 40.87(10) . . ?
C41 Fe2 C46 109.61(10) . . ?
C42 Fe2 C46 125.14(11) . . ?
C48 Fe2 C40 156.68(11) . . ?
C44 Fe2 C40 41.06(10) . . ?
C49 Fe2 C40 120.21(11) . . ?
C43 Fe2 C40 69.53(10) . . ?
C47 Fe2 C40 160.12(10) . . ?
C41 Fe2 C40 40.90(10) . . ?
C42 Fe2 C40 69.50(10) . . ?
C46 Fe2 C40 122.56(10) . . ?
C48 Fe2 C45 69.45(10) . . ?
C44 Fe2 C45 120.68(11) . . ?
C49 Fe2 C45 40.87(10) . . ?
C43 Fe2 C45 157.49(12) . . ?
C47 Fe2 C45 69.27(10) . . ?
C41 Fe2 C45 122.15(10) . . ?
C42 Fe2 C45 159.50(11) . . ?
C46 Fe2 C45 40.49(10) . . ?
C40 Fe2 C45 104.62(10) . . ?
C2_11 C1_11 C6_11 120.0 . . ?
C2_11 C1_11 H1_11 120.0 . . ?
C6_11 C1_11 H1_11 120.0 . . ?
C3_11 C2_11 C1_11 120.0 . . ?
C3_11 C2_11 H2_11 120.0 . . ?
C1_11 C2_11 H2_11 120.0 . . ?
C2_11 C3_11 C4_11 120.0 . . ?
C2_11 C3_11 H3_11 120.0 . . ?
C4_11 C3_11 H3_11 120.0 . . ?
C5_11 C4_11 C3_11 120.0 . . ?
C5_11 C4_11 H4_11 120.0 . . ?
C3_11 C4_11 H4_11 120.0 . . ?
C6_11 C5_11 C4_11 120.0 . . ?
C6_11 C5_11 H5_11 120.0 . . ?
C4_11 C5_11 H5_11 120.0 . . ?
C5_11 C6_11 C1_11 120.0 . . ?
C5_11 C6_11 H6_11 120.0 . . ?
C1_11 C6_11 H6_11 120.0 . . ?
C2_12 C1_12 C6_12 120.0 . . ?
C2_12 C1_12 H1_12 120.0 . . ?
C6_12 C1_12 H1_12 120.0 . . ?
C1_12 C2_12 C3_12 120.0 . . ?
C1_12 C2_12 H2_12 120.0 . . ?
C3_12 C2_12 H2_12 120.0 . . ?
C4_12 C3_12 C2_12 120.0 . . ?
C4_12 C3_12 H3_12 120.0 . . ?
C2_12 C3_12 H3_12 120.0 . . ?
C3_12 C4_12 C5_12 120.0 . . ?
C3_12 C4_12 H4_12 120.0 . . ?
C5_12 C4_12 H4_12 120.0 . . ?
C6_12 C5_12 C4_12 120.0 . . ?
C6_12 C5_12 H5_12 120.0 . . ?
C4_12 C5_12 H5_12 120.0 . . ?
C5_12 C6_12 C1_12 120.0 . . ?
C5_12 C6_12 H6_12 120.0 . . ?
C1_12 C6_12 H6_12 120.0 . . ?
C2_13 C1_13 C6_13 120.0 . . ?
C2_13 C1_13 H1_13 120.0 . . ?
C6_13 C1_13 H1_13 120.0 . . ?
C3_13 C2_13 C1_13 120.0 . . ?
C3_13 C2_13 H2_13 120.0 . . ?
C1_13 C2_13 H2_13 120.0 . . ?
C2_13 C3_13 C4_13 120.0 . . ?
C2_13 C3_13 H3_13 120.0 . . ?
C4_13 C3_13 H3_13 120.0 . . ?
C5_13 C4_13 C3_13 120.0 . . ?
C5_13 C4_13 H4_13 120.0 . . ?
C3_13 C4_13 H4_13 120.0 . . ?
C6_13 C5_13 C4_13 120.0 . . ?
C6_13 C5_13 H5_13 120.0 . . ?
C4_13 C5_13 H5_13 120.0 . . ?
C5_13 C6_13 C1_13 120.0 . . ?
C5_13 C6_13 H6_13 120.0 . . ?
C1_13 C6_13 H6_13 120.0 . . ?
C2_14 C1_14 C6_14 120.0 . . ?
C2_14 C1_14 H1_14 120.0 . . ?
C6_14 C1_14 H1_14 120.0 . . ?
C1_14 C2_14 C3_14 120.0 . . ?
C1_14 C2_14 H2_14 120.0 . . ?
C3_14 C2_14 H2_14 120.0 . . ?
C4_14 C3_14 C2_14 120.0 . . ?
C4_14 C3_14 H3_14 120.0 . . ?
C2_14 C3_14 H3_14 120.0 . . ?
C5_14 C4_14 C3_14 120.0 . . ?
C5_14 C4_14 H4_14 120.0 . . ?
C3_14 C4_14 H4_14 120.0 . . ?
C4_14 C5_14 C6_14 120.0 . . ?
C4_14 C5_14 H5_14 120.0 . . ?
C6_14 C5_14 H5_14 120.0 . . ?
C5_14 C6_14 C1_14 120.0 . . ?
C5_14 C6_14 H6_14 120.0 . . ?
C1_14 C6_14 H6_14 120.0 . . ?
C2_21 C1_21 C6_21 120.0 . . ?
C2_21 C1_21 H1_21 120.0 . . ?
C6_21 C1_21 H1_21 120.0 . . ?
C1_21 C2_21 C3_21 120.0 . . ?
C1_21 C2_21 H2_21 120.0 . . ?
C3_21 C2_21 H2_21 120.0 . . ?
C4_21 C3_21 C2_21 120.0 . . ?
C4_21 C3_21 H3_21 120.0 . . ?
C2_21 C3_21 H3_21 120.0 . . ?
C3_21 C4_21 C5_21 120.0 . . ?
C3_21 C4_21 H4_21 120.0 . . ?
C5_21 C4_21 H4_21 120.0 . . ?
C6_21 C5_21 C4_21 120.0 . . ?
C6_21 C5_21 H5_21 120.0 . . ?
C4_21 C5_21 H5_21 120.0 . . ?
C5_21 C6_21 C1_21 120.0 . . ?
C5_21 C6_21 H6_21 120.0 . . ?
C1_21 C6_21 H6_21 120.0 . . ?
C2_22 C1_22 C6_22 120.0 . . ?
C2_22 C1_22 H1_22 120.0 . . ?
C6_22 C1_22 H1_22 120.0 . . ?
C3_22 C2_22 C1_22 120.0 . . ?
C3_22 C2_22 H2_22 120.0 . . ?
C1_22 C2_22 H2_22 120.0 . . ?
C2_22 C3_22 C4_22 120.0 . . ?
C2_22 C3_22 H3_22 120.0 . . ?
C4_22 C3_22 H3_22 120.0 . . ?
C5_22 C4_22 C3_22 120.0 . . ?
C5_22 C4_22 H4_22 120.0 . . ?
C3_22 C4_22 H4_22 120.0 . . ?
C4_22 C5_22 C6_22 120.0 . . ?
C4_22 C5_22 H5_22 120.0 . . ?
C6_22 C5_22 H5_22 120.0 . . ?
C5_22 C6_22 C1_22 120.0 . . ?
C5_22 C6_22 H6_22 120.0 . . ?
C1_22 C6_22 H6_22 120.0 . . ?
C2_23 C1_23 C6_23 120.0 . . ?
C2_23 C1_23 H1_23 120.0 . . ?
C6_23 C1_23 H1_23 120.0 . . ?
C1_23 C2_23 C3_23 120.0 . . ?
C1_23 C2_23 H2_23 120.0 . . ?
C3_23 C2_23 H2_23 120.0 . . ?
C4_23 C3_23 C2_23 120.0 . . ?
C4_23 C3_23 H3_23 120.0 . . ?
C2_23 C3_23 H3_23 120.0 . . ?
C5_23 C4_23 C3_23 120.0 . . ?
C5_23 C4_23 H4_23 120.0 . . ?
C3_23 C4_23 H4_23 120.0 . . ?
C4_23 C5_23 C6_23 120.0 . . ?
C4_23 C5_23 H5_23 120.0 . . ?
C6_23 C5_23 H5_23 120.0 . . ?
C5_23 C6_23 C1_23 120.0 . . ?
C5_23 C6_23 H6_23 120.0 . . ?
C1_23 C6_23 H6_23 120.0 . . ?

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
B1 C1 C2 C3 179.5(2) . . . . ?
B1 C1 C2 B2 1.4(4) . . . . ?
C1 C2 C3 C7 -152.6(2) . . . . ?
B2 C2 C3 C7 25.5(4) . . . . ?
C1 C2 C3 C4 30.7(4) . . . . ?
B2 C2 C3 C4 -151.2(2) . . . . ?
C1 C2 C3 Fe1 -59.7(3) . . . . ?
B2 C2 C3 Fe1 118.4(2) . . . . ?
C7 C3 C4 C5 -0.8(3) . . . . ?
C2 C3 C4 C5 176.5(2) . . . . ?
Fe1 C3 C4 C5 -59.21(17) . . . . ?
C7 C3 C4 Fe1 58.36(16) . . . . ?
C2 C3 C4 Fe1 -124.3(2) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
Fe1 C4 C5 C6 -59.56(17) . . . . ?
C3 C4 C5 Fe1 60.46(17) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
Fe1 C5 C6 C7 -60.08(17) . . . . ?
C4 C5 C6 Fe1 59.51(17) . . . . ?
C5 C6 C7 C3 0.0(3) . . . . ?
Fe1 C6 C7 C3 -59.46(17) . . . . ?
C5 C6 C7 Fe1 59.50(17) . . . . ?
C4 C3 C7 C6 0.5(3) . . . . ?
C2 C3 C7 C6 -176.8(2) . . . . ?
Fe1 C3 C7 C6 58.31(17) . . . . ?
C4 C3 C7 Fe1 -57.82(16) . . . . ?
C2 C3 C7 Fe1 124.9(2) . . . . ?
C12 C8 C9 C10 0.2(3) . . . . ?
Fe1 C8 C9 C10 59.20(17) . . . . ?
C12 C8 C9 Fe1 -59.01(18) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
Fe1 C9 C10 C11 59.71(17) . . . . ?
C8 C9 C10 Fe1 -59.61(17) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
Fe1 C10 C11 C12 59.18(17) . . . . ?
C9 C10 C11 Fe1 -59.52(17) . . . . ?
C9 C8 C12 C11 -0.4(3) . . . . ?
Fe1 C8 C12 C11 -59.18(17) . . . . ?
C9 C8 C12 Fe1 58.78(17) . . . . ?
C10 C11 C12 C8 0.5(3) . . . . ?
Fe1 C11 C12 C8 59.31(17) . . . . ?
C10 C11 C12 Fe1 -58.85(17) . . . . ?
N1 C21 C22 N2 0.7(3) . . . . ?
N3 C31 C32 N4 -0.4(3) . . . . ?
C44 C40 C41 C42 0.5(3) . . . . ?
B2 C40 C41 C42 -174.9(2) . . . . ?
Fe2 C40 C41 C42 -58.54(17) . . . . ?
C44 C40 C41 Fe2 59.00(16) . . . . ?
B2 C40 C41 Fe2 -116.3(2) . . . . ?
C40 C41 C42 C43 -0.4(3) . . . . ?
Fe2 C41 C42 C43 -59.35(18) . . . . ?
C40 C41 C42 Fe2 58.98(17) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
Fe2 C42 C43 C44 -59.24(18) . . . . ?
C41 C42 C43 Fe2 59.35(17) . . . . ?
C42 C43 C44 C40 0.2(3) . . . . ?
Fe2 C43 C44 C40 -59.38(17) . . . . ?
C42 C43 C44 Fe2 59.55(18) . . . . ?
C41 C40 C44 C43 -0.4(3) . . . . ?
B2 C40 C44 C43 174.9(2) . . . . ?
Fe2 C40 C44 C43 58.85(18) . . . . ?
C41 C40 C44 Fe2 -59.24(16) . . . . ?
B2 C40 C44 Fe2 116.0(2) . . . . ?
C49 C45 C46 C47 -0.5(3) . . . . ?
B1 C45 C46 C47 175.7(2) . . . . ?
Fe2 C45 C46 C47 58.24(17) . . . . ?
C49 C45 C46 Fe2 -58.71(16) . . . . ?
B1 C45 C46 Fe2 117.4(2) . . . . ?
C45 C46 C47 C48 0.3(3) . . . . ?
Fe2 C46 C47 C48 59.53(17) . . . . ?
C45 C46 C47 Fe2 -59.25(17) . . . . ?
C46 C47 C48 C49 0.0(3) . . . . ?
Fe2 C47 C48 C49 59.85(18) . . . . ?
C46 C47 C48 Fe2 -59.82(17) . . . . ?
C47 C48 C49 C45 -0.3(3) . . . . ?
Fe2 C48 C49 C45 59.62(18) . . . . ?
C47 C48 C49 Fe2 -59.95(18) . . . . ?
C46 C45 C49 C48 0.5(3) . . . . ?
B1 C45 C49 C48 -175.6(2) . . . . ?
Fe2 C45 C49 C48 -58.60(18) . . . . ?
C46 C45 C49 Fe2 59.09(16) . . . . ?
B1 C45 C49 Fe2 -117.0(2) . . . . ?
C2 C1 B1 C45 -80.9(3) . . . . ?
C2 C1 B1 C20 30.5(3) . . . . ?
C2 C1 B1 C23 156.0(2) . . . . ?
C46 C45 B1 C1 -34.3(3) . . . . ?
C49 C45 B1 C1 140.9(2) . . . . ?
Fe2 C45 B1 C1 53.4(3) . . . . ?
C46 C45 B1 C20 -146.9(2) . . . . ?
C49 C45 B1 C20 28.4(3) . . . . ?
Fe2 C45 B1 C20 -59.2(3) . . . . ?
C46 C45 B1 C23 87.2(3) . . . . ?
C49 C45 B1 C23 -97.5(3) . . . . ?
Fe2 C45 B1 C23 174.97(17) . . . . ?
N1 C20 B1 C1 -28.8(3) . . . . ?
N2 C20 B1 C1 159.7(3) . . . . ?
N1 C20 B1 C45 86.2(3) . . . . ?
N2 C20 B1 C45 -85.4(3) . . . . ?
N1 C20 B1 C23 -150.3(2) . . . . ?
N2 C20 B1 C23 38.1(4) . . . . ?
C24 C23 B1 C1 65.7(3) . . . . ?
C25 C23 B1 C1 -56.3(3) . . . . ?
C24 C23 B1 C45 -55.6(3) . . . . ?
C25 C23 B1 C45 -177.6(2) . . . . ?
C24 C23 B1 C20 -174.8(2) . . . . ?
C25 C23 B1 C20 63.2(3) . . . . ?
C41 C40 B2 N1 146.3(2) . . . . ?
C44 C40 B2 N1 -28.1(3) . . . . ?
Fe2 C40 B2 N1 59.2(2) . . . . ?
C41 C40 B2 C2 28.2(3) . . . . ?
C44 C40 B2 C2 -146.1(2) . . . . ?
Fe2 C40 B2 C2 -58.8(3) . . . . ?
C41 C40 B2 C30 -99.2(3) . . . . ?
C44 C40 B2 C30 86.5(3) . . . . ?
Fe2 C40 B2 C30 173.76(16) . . . . ?
C1 C2 B2 N1 -34.4(3) . . . . ?
C3 C2 B2 N1 147.4(2) . . . . ?
C1 C2 B2 C40 82.9(3) . . . . ?
C3 C2 B2 C40 -95.3(2) . . . . ?
C1 C2 B2 C30 -147.3(2) . . . . ?
C3 C2 B2 C30 34.6(3) . . . . ?
N3 C30 B2 N1 118.7(3) . . . . ?
N4 C30 B2 N1 -59.6(3) . . . . ?
N3 C30 B2 C40 2.1(4) . . . . ?
N4 C30 B2 C40 -176.2(2) . . . . ?
N3 C30 B2 C2 -125.4(3) . . . . ?
N4 C30 B2 C2 56.3(3) . . . . ?
N2 C20 N1 C21 0.5(3) . . . . ?
B1 C20 N1 C21 -173.1(2) . . . . ?
N2 C20 N1 B2 170.0(2) . . . . ?
B1 C20 N1 B2 -3.6(3) . . . . ?
C22 C21 N1 C20 -0.8(3) . . . . ?
C22 C21 N1 B2 -169.9(2) . . . . ?
C40 B2 N1 C20 -83.4(3) . . . . ?
C2 B2 N1 C20 36.4(3) . . . . ?
C30 B2 N1 C20 154.2(2) . . . . ?
C40 B2 N1 C21 84.3(3) . . . . ?
C2 B2 N1 C21 -155.9(2) . . . . ?
C30 B2 N1 C21 -38.1(3) . . . . ?
N1 C20 N2 C22 -0.1(3) . . . . ?
B1 C20 N2 C22 172.3(3) . . . . ?
N1 C20 N2 C26 -177.4(2) . . . . ?
B1 C20 N2 C26 -5.0(5) . . . . ?
C21 C22 N2 C20 -0.4(3) . . . . ?
C21 C22 N2 C26 177.1(3) . . . . ?
C28 C26 N2 C20 130.3(3) . . . . ?
C27 C26 N2 C20 -105.8(3) . . . . ?
C28 C26 N2 C22 -46.6(4) . . . . ?
C27 C26 N2 C22 77.2(4) . . . . ?
N4 C30 N3 C31 0.3(3) . . . . ?
B2 C30 N3 C31 -178.2(2) . . . . ?
N4 C30 N3 C33 178.7(2) . . . . ?
B2 C30 N3 C33 0.2(4) . . . . ?
C32 C31 N3 C30 0.0(3) . . . . ?
C32 C31 N3 C33 -178.5(2) . . . . ?
C34 C33 N3 C30 -104.7(3) . . . . ?
C35 C33 N3 C30 130.8(3) . . . . ?
C34 C33 N3 C31 73.5(3) . . . . ?
C35 C33 N3 C31 -50.9(3) . . . . ?
N3 C30 N4 C32 -0.5(3) . . . . ?
B2 C30 N4 C32 178.1(2) . . . . ?
N3 C30 N4 C36 179.1(2) . . . . ?
B2 C30 N4 C36 -2.2(4) . . . . ?
C31 C32 N4 C30 0.6(3) . . . . ?
C31 C32 N4 C36 -179.1(2) . . . . ?
C37 C36 N4 C30 116.0(3) . . . . ?
C38 C36 N4 C30 -120.5(3) . . . . ?
C37 C36 N4 C32 -64.4(3) . . . . ?
C38 C36 N4 C32 59.1(3) . . . . ?
C6_11 C1_11 C2_11 C3_11 0.0 . . . . ?
C1_11 C2_11 C3_11 C4_11 0.0 . . . . ?
C2_11 C3_11 C4_11 C5_11 0.0 . . . . ?
C3_11 C4_11 C5_11 C6_11 0.0 . . . . ?
C4_11 C5_11 C6_11 C1_11 0.0 . . . . ?
C2_11 C1_11 C6_11 C5_11 0.0 . . . . ?
C6_12 C1_12 C2_12 C3_12 0.0 . . . . ?
C1_12 C2_12 C3_12 C4_12 0.0 . . . . ?
C2_12 C3_12 C4_12 C5_12 0.0 . . . . ?
C3_12 C4_12 C5_12 C6_12 0.0 . . . . ?
C4_12 C5_12 C6_12 C1_12 0.0 . . . . ?
C2_12 C1_12 C6_12 C5_12 0.0 . . . . ?
C6_13 C1_13 C2_13 C3_13 0.0 . . . . ?
C1_13 C2_13 C3_13 C4_13 0.0 . . . . ?
C2_13 C3_13 C4_13 C5_13 0.0 . . . . ?
C3_13 C4_13 C5_13 C6_13 0.0 . . . . ?
C4_13 C5_13 C6_13 C1_13 0.0 . . . . ?
C2_13 C1_13 C6_13 C5_13 0.0 . . . . ?
C6_14 C1_14 C2_14 C3_14 0.0 . . . . ?
C1_14 C2_14 C3_14 C4_14 0.0 . . . . ?
C2_14 C3_14 C4_14 C5_14 0.0 . . . . ?
C3_14 C4_14 C5_14 C6_14 0.0 . . . . ?
C4_14 C5_14 C6_14 C1_14 0.0 . . . . ?
C2_14 C1_14 C6_14 C5_14 0.0 . . . . ?
C6_21 C1_21 C2_21 C3_21 0.0 . . . . ?
C1_21 C2_21 C3_21 C4_21 0.0 . . . . ?
C2_21 C3_21 C4_21 C5_21 0.0 . . . . ?
C3_21 C4_21 C5_21 C6_21 0.0 . . . . ?
C4_21 C5_21 C6_21 C1_21 0.0 . . . . ?
C2_21 C1_21 C6_21 C5_21 0.0 . . . . ?
C6_22 C1_22 C2_22 C3_22 0.0 . . . . ?
C1_22 C2_22 C3_22 C4_22 0.0 . . . . ?
C2_22 C3_22 C4_22 C5_22 0.0 . . . . ?
C3_22 C4_22 C5_22 C6_22 0.0 . . . . ?
C4_22 C5_22 C6_22 C1_22 0.0 . . . . ?
C2_22 C1_22 C6_22 C5_22 0.0 . . . . ?
C6_23 C1_23 C2_23 C3_23 0.0 . . . . ?
C1_23 C2_23 C3_23 C4_23 0.0 . . . . ?
C2_23 C3_23 C4_23 C5_23 0.0 . . . . ?
C3_23 C4_23 C5_23 C6_23 0.0 . . . . ?
C4_23 C5_23 C6_23 C1_23 0.0 . . . . ?
C2_23 C1_23 C6_23 C5_23 0.0 . . . . ?

_refine_diff_density_max         0.623
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.064



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ToTh116_a
_database_code_depnum_ccdc_archive 'CCDC 2076366'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_ToTh116_a           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        4.1 Ratio
RESPONSE: potential disorder in n-butyl group which was not modelled
;
_vrf_PLAT911_ToTh116_a           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: Reflections affected by beamstop
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        8-Bu-D
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H41 B2 P'
_chemical_formula_sum            'C27 H41 B2 P'
_chemical_formula_weight         418.19

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.490(4)
_cell_length_b                   12.424(9)
_cell_length_c                   12.896(6)
_cell_angle_alpha                85.23(2)
_cell_angle_beta                 89.53(3)
_cell_angle_gamma                73.32(2)
_cell_volume                     1298.4(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9461
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.32


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_F_000             456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    0.117
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4534
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 1.00 0.0610
-1.00 0.00 0.00 0.0130
-1.00 -1.00 -1.00 0.0200
1.00 1.00 1.00 0.1060
-3.00 -8.00 -1.00 0.0310
3.00 8.00 1.00 0.0730
1.00 -4.00 -2.00 0.0200
-1.00 -4.00 3.00 0.0320
1.00 5.00 -3.00 0.1070

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            28231
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.585
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5120
_reflns_number_gt                4003
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+0.7392P] 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         5120
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1442
_refine_ls_wR_factor_gt          0.1327
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
P1 P 0.39914(6) 0.56644(4) 0.78991(4) 0.01607(15) Uani 1 1 d . . . . .
B1 B 0.7631(3) 0.50848(18) 0.77757(17) 0.0186(5) Uani 1 1 d . . . . .
C1 C 0.5994(2) 0.48858(15) 0.79974(14) 0.0168(4) Uani 1 1 d . . . . .
C2 C 0.8741(3) 0.38100(16) 0.80894(16) 0.0211(4) Uani 1 1 d . . . . .
H2 H 0.895882 0.371060 0.885742 0.025 Uiso 1 1 calc R U . . .
B2 B 0.6940(3) 0.36776(18) 0.78646(17) 0.0195(5) Uani 1 1 d . . . . .
C4 C 1.0678(3) 0.19332(18) 0.75931(17) 0.0284(5) Uani 1 1 d . . . . .
H4A H 0.975627 0.174482 0.725953 0.034 Uiso 1 1 calc R U . . .
H4AB H 1.167882 0.162375 0.718867 0.034 Uiso 1 1 calc R U . . .
C3 C 1.0307(3) 0.32153(18) 0.75377(18) 0.0275(5) Uani 1 1 d . . . . .
H3A H 1.124689 0.340273 0.784941 0.033 Uiso 1 1 calc R U . . .
H3AB H 1.021112 0.351213 0.679719 0.033 Uiso 1 1 calc R U . . .
C5 C 1.0935(3) 0.13665(18) 0.86851(19) 0.0339(6) Uani 1 1 d . . . . .
H5A H 0.999256 0.173605 0.911332 0.041 Uiso 1 1 calc R U . . .
H5AB H 1.193841 0.147626 0.899028 0.041 Uiso 1 1 calc R U . . .
C6 C 1.1106(5) 0.0118(2) 0.8737(3) 0.0686(11) Uani 1 1 d . . . . .
H6A H 1.131523 -0.020571 0.945937 0.103 Uiso 1 1 calc R U . . .
H6B H 1.202479 -0.025374 0.830530 0.103 Uiso 1 1 calc R U . . .
H6C H 1.008805 0.000265 0.847965 0.103 Uiso 1 1 calc R U . . .
C20 C 0.8152(2) 0.61485(15) 0.72929(15) 0.0167(4) Uani 1 1 d . . . . .
C21 C 0.8553(2) 0.68562(16) 0.79752(15) 0.0192(4) Uani 1 1 d . . . . .
C22 C 0.9070(3) 0.77820(16) 0.76015(17) 0.0234(5) Uani 1 1 d . . . . .
H22 H 0.934652 0.824067 0.808232 0.028 Uiso 1 1 calc R U . . .
C23 C 0.9190(3) 0.80502(17) 0.65382(17) 0.0250(5) Uani 1 1 d . . . . .
C24 C 0.8766(3) 0.73660(17) 0.58674(16) 0.0246(5) Uani 1 1 d . . . . .
H24 H 0.883533 0.753540 0.513946 0.030 Uiso 1 1 calc R U . . .
C25 C 0.8240(2) 0.64361(16) 0.62158(15) 0.0205(4) Uani 1 1 d . . . . .
C26 C 0.8389(3) 0.66244(18) 0.91376(16) 0.0243(5) Uani 1 1 d . . . . .
H26A H 0.886343 0.711796 0.950814 0.036 Uiso 1 1 calc R U . . .
H26B H 0.897349 0.583497 0.934793 0.036 Uiso 1 1 calc R U . . .
H26C H 0.722342 0.677033 0.930842 0.036 Uiso 1 1 calc R U . . .
C27 C 0.9737(3) 0.90579(19) 0.6130(2) 0.0367(6) Uani 1 1 d . . . . .
H27A H 0.955837 0.918418 0.537479 0.055 Uiso 1 1 calc R U . . .
H27B H 1.090862 0.891692 0.629176 0.055 Uiso 1 1 calc R U . . .
H27C H 0.909998 0.972658 0.645987 0.055 Uiso 1 1 calc R U . . .
C28 C 0.7761(3) 0.57527(19) 0.54362(16) 0.0297(5) Uani 1 1 d . . . . .
H28A H 0.766891 0.615675 0.474334 0.045 Uiso 1 1 calc R U . . .
H28B H 0.670073 0.563149 0.562407 0.045 Uiso 1 1 calc R U . . .
H28C H 0.860094 0.502287 0.543105 0.045 Uiso 1 1 calc R U . . .
C30 C 0.6374(2) 0.26444(16) 0.75234(16) 0.0209(4) Uani 1 1 d . . . . .
C31 C 0.5931(3) 0.19253(17) 0.83064(17) 0.0245(5) Uani 1 1 d . . . . .
C32 C 0.5476(3) 0.09876(18) 0.8046(2) 0.0314(5) Uani 1 1 d . . . . .
H32 H 0.519859 0.050909 0.858568 0.038 Uiso 1 1 calc R U . . .
C33 C 0.5415(3) 0.07326(18) 0.7027(2) 0.0332(6) Uani 1 1 d . . . . .
C34 C 0.5824(3) 0.14473(19) 0.62558(19) 0.0316(5) Uani 1 1 d . . . . .
H34 H 0.576836 0.129693 0.554875 0.038 Uiso 1 1 calc R U . . .
C35 C 0.6312(3) 0.23782(17) 0.64883(17) 0.0249(5) Uani 1 1 d . . . . .
C36 C 0.5952(3) 0.21755(18) 0.94292(17) 0.0311(5) Uani 1 1 d . . . . .
H36A H 0.562707 0.159652 0.987056 0.047 Uiso 1 1 calc R U . . .
H36B H 0.517873 0.291637 0.951796 0.047 Uiso 1 1 calc R U . . .
H36C H 0.706229 0.217639 0.962915 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4913(4) -0.0283(2) 0.6752(2) 0.0466(7) Uani 1 1 d . . . . .
H37A H 0.563667 -0.065685 0.621199 0.070 Uiso 1 1 calc R U . . .
H37B H 0.377357 -0.003962 0.649198 0.070 Uiso 1 1 calc R U . . .
H37C H 0.500429 -0.081026 0.737208 0.070 Uiso 1 1 calc R U . . .
C38 C 0.6793(3) 0.30983(19) 0.56187(17) 0.0327(5) Uani 1 1 d . . . . .
H38A H 0.671822 0.278302 0.495529 0.049 Uiso 1 1 calc R U . . .
H38B H 0.792509 0.311461 0.573592 0.049 Uiso 1 1 calc R U . . .
H38C H 0.605060 0.386680 0.559797 0.049 Uiso 1 1 calc R U . . .
C40 C 0.2872(3) 0.55074(19) 0.90645(16) 0.0276(5) Uani 1 1 d . . . . .
H40A H 0.176554 0.603795 0.900140 0.041 Uiso 1 1 calc R U . . .
H40B H 0.344956 0.566410 0.966320 0.041 Uiso 1 1 calc R U . . .
H40C H 0.279067 0.473461 0.916401 0.041 Uiso 1 1 calc R U . . .
C41 C 0.2878(3) 0.52788(18) 0.68896(16) 0.0236(5) Uani 1 1 d . . . . .
H41A H 0.171254 0.570032 0.691717 0.035 Uiso 1 1 calc R U . . .
H41B H 0.299758 0.446844 0.698689 0.035 Uiso 1 1 calc R U . . .
H41C H 0.331570 0.545651 0.621173 0.035 Uiso 1 1 calc R U . . .
C42 C 0.3792(3) 0.71386(17) 0.76586(18) 0.0267(5) Uani 1 1 d . . . . .
H42A H 0.262495 0.756031 0.758548 0.040 Uiso 1 1 calc R U . . .
H42B H 0.436053 0.726802 0.701656 0.040 Uiso 1 1 calc R U . . .
H42C H 0.428121 0.739425 0.824225 0.040 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.698(2) . ?
P1 C41 1.789(2) . ?
P1 C42 1.791(2) . ?
P1 C40 1.799(2) . ?
B1 C1 1.501(3) . ?
B1 C20 1.589(3) . ?
B1 C2 1.613(3) . ?
B1 B2 1.992(3) . ?
C1 B2 1.509(3) . ?
C2 C3 1.526(3) . ?
C2 B2 1.615(3) . ?
C2 H2 1.0000 . ?
B2 C30 1.588(3) . ?
C4 C5 1.510(3) . ?
C4 C3 1.528(3) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C5 C6 1.512(4) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C20 C21 1.403(3) . ?
C20 C25 1.412(3) . ?
C21 C22 1.394(3) . ?
C21 C26 1.516(3) . ?
C22 C23 1.394(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(3) . ?
C23 C27 1.510(3) . ?
C24 C25 1.394(3) . ?
C24 H24 0.9500 . ?
C25 C28 1.498(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C35 1.407(3) . ?
C30 C31 1.413(3) . ?
C31 C32 1.395(3) . ?
C31 C36 1.507(3) . ?
C32 C33 1.381(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(3) . ?
C33 C37 1.512(3) . ?
C34 C35 1.391(3) . ?
C34 H34 0.9500 . ?
C35 C38 1.503(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C41 113.25(10) . . ?
C1 P1 C42 111.58(10) . . ?
C41 P1 C42 107.59(11) . . ?
C1 P1 C40 112.56(10) . . ?
C41 P1 C40 104.80(11) . . ?
C42 P1 C40 106.56(11) . . ?
C1 B1 C20 132.98(19) . . ?
C1 B1 C2 96.78(16) . . ?
C20 B1 C2 130.02(18) . . ?
C1 B1 B2 48.72(12) . . ?
C20 B1 B2 160.29(17) . . ?
C2 B1 B2 51.95(12) . . ?
B1 C1 B2 82.88(16) . . ?
B1 C1 P1 136.40(15) . . ?
B2 C1 P1 135.82(16) . . ?
C3 C2 B1 124.63(17) . . ?
C3 C2 B2 124.91(18) . . ?
B1 C2 B2 76.20(15) . . ?
C3 C2 H2 109.1 . . ?
B1 C2 H2 109.1 . . ?
B2 C2 H2 109.1 . . ?
C1 B2 C30 131.8(2) . . ?
C1 B2 C2 96.40(17) . . ?
C30 B2 C2 131.58(18) . . ?
C1 B2 B1 48.40(12) . . ?
C30 B2 B1 160.68(17) . . ?
C2 B2 B1 51.86(12) . . ?
C5 C4 C3 114.07(19) . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4AB 108.7 . . ?
C3 C4 H4AB 108.7 . . ?
H4A C4 H4AB 107.6 . . ?
C2 C3 C4 114.30(17) . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3AB 108.7 . . ?
C4 C3 H3AB 108.7 . . ?
H3A C3 H3AB 107.6 . . ?
C4 C5 C6 113.4(2) . . ?
C4 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
C4 C5 H5AB 108.9 . . ?
C6 C5 H5AB 108.9 . . ?
H5A C5 H5AB 107.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C21 C20 C25 117.28(18) . . ?
C21 C20 B1 118.33(17) . . ?
C25 C20 B1 124.39(18) . . ?
C22 C21 C20 121.11(19) . . ?
C22 C21 C26 119.38(19) . . ?
C20 C21 C26 119.50(17) . . ?
C21 C22 C23 121.5(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 117.34(18) . . ?
C24 C23 C27 121.0(2) . . ?
C22 C23 C27 121.6(2) . . ?
C23 C24 C25 122.59(19) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C20 120.15(19) . . ?
C24 C25 C28 119.29(19) . . ?
C20 C25 C28 120.56(18) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C35 C30 C31 117.19(19) . . ?
C35 C30 B2 124.40(18) . . ?
C31 C30 B2 118.40(19) . . ?
C32 C31 C30 120.4(2) . . ?
C32 C31 C36 119.96(19) . . ?
C30 C31 C36 119.66(19) . . ?
C33 C32 C31 122.1(2) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C34 117.7(2) . . ?
C32 C33 C37 121.7(2) . . ?
C34 C33 C37 120.6(2) . . ?
C33 C34 C35 121.8(2) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C30 120.8(2) . . ?
C34 C35 C38 119.2(2) . . ?
C30 C35 C38 119.92(19) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P1 C40 H40A 109.5 . . ?
P1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
P1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
P1 C41 H41A 109.5 . . ?
P1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
P1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
P1 C42 H42A 109.5 . . ?
P1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
P1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 B1 C1 B2 153.4(2) . . . . ?
C2 B1 C1 B2 -21.49(16) . . . . ?
C20 B1 C1 P1 -3.1(4) . . . . ?
C2 B1 C1 P1 -177.98(18) . . . . ?
B2 B1 C1 P1 -156.5(3) . . . . ?
C41 P1 C1 B1 109.8(2) . . . . ?
C42 P1 C1 B1 -11.7(2) . . . . ?
C40 P1 C1 B1 -131.5(2) . . . . ?
C41 P1 C1 B2 -35.5(2) . . . . ?
C42 P1 C1 B2 -157.1(2) . . . . ?
C40 P1 C1 B2 83.1(2) . . . . ?
C1 B1 C2 C3 143.6(2) . . . . ?
C20 B1 C2 C3 -31.5(3) . . . . ?
B2 B1 C2 C3 123.1(2) . . . . ?
C1 B1 C2 B2 20.46(15) . . . . ?
C20 B1 C2 B2 -154.7(2) . . . . ?
B1 C1 B2 C30 -154.0(2) . . . . ?
P1 C1 B2 C30 2.7(4) . . . . ?
B1 C1 B2 C2 21.45(15) . . . . ?
P1 C1 B2 C2 178.20(17) . . . . ?
P1 C1 B2 B1 156.8(2) . . . . ?
C3 C2 B2 C1 -143.17(19) . . . . ?
B1 C2 B2 C1 -20.34(15) . . . . ?
C3 C2 B2 C30 32.3(3) . . . . ?
B1 C2 B2 C30 155.1(2) . . . . ?
C3 C2 B2 B1 -122.8(2) . . . . ?
B1 C2 C3 C4 -152.3(2) . . . . ?
B2 C2 C3 C4 -54.9(3) . . . . ?
C5 C4 C3 C2 -61.2(3) . . . . ?
C3 C4 C5 C6 173.3(2) . . . . ?
C1 B1 C20 C21 95.8(3) . . . . ?
C2 B1 C20 C21 -90.8(3) . . . . ?
B2 B1 C20 C21 -178.3(5) . . . . ?
C1 B1 C20 C25 -84.1(3) . . . . ?
C2 B1 C20 C25 89.3(3) . . . . ?
B2 B1 C20 C25 1.8(6) . . . . ?
C25 C20 C21 C22 -2.2(3) . . . . ?
B1 C20 C21 C22 177.93(19) . . . . ?
C25 C20 C21 C26 176.64(18) . . . . ?
B1 C20 C21 C26 -3.3(3) . . . . ?
C20 C21 C22 C23 0.8(3) . . . . ?
C26 C21 C22 C23 -177.97(19) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C21 C22 C23 C27 179.5(2) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C27 C23 C24 C25 -179.4(2) . . . . ?
C23 C24 C25 C20 -1.2(3) . . . . ?
C23 C24 C25 C28 178.4(2) . . . . ?
C21 C20 C25 C24 2.3(3) . . . . ?
B1 C20 C25 C24 -177.78(19) . . . . ?
C21 C20 C25 C28 -177.31(19) . . . . ?
B1 C20 C25 C28 2.6(3) . . . . ?
C1 B2 C30 C35 89.7(3) . . . . ?
C2 B2 C30 C35 -84.3(3) . . . . ?
B1 B2 C30 C35 7.7(6) . . . . ?
C1 B2 C30 C31 -91.6(3) . . . . ?
C2 B2 C30 C31 94.4(3) . . . . ?
B1 B2 C30 C31 -173.6(5) . . . . ?
C35 C30 C31 C32 0.8(3) . . . . ?
B2 C30 C31 C32 -177.99(19) . . . . ?
C35 C30 C31 C36 -179.20(19) . . . . ?
B2 C30 C31 C36 2.0(3) . . . . ?
C30 C31 C32 C33 -1.0(3) . . . . ?
C36 C31 C32 C33 179.1(2) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C31 C32 C33 C37 -179.7(2) . . . . ?
C32 C33 C34 C35 1.3(3) . . . . ?
C37 C33 C34 C35 -179.1(2) . . . . ?
C33 C34 C35 C30 -1.4(3) . . . . ?
C33 C34 C35 C38 178.0(2) . . . . ?
C31 C30 C35 C34 0.3(3) . . . . ?
B2 C30 C35 C34 179.1(2) . . . . ?
C31 C30 C35 C38 -179.07(19) . . . . ?
B2 C30 C35 C38 -0.3(3) . . . . ?

_refine_diff_density_max         0.481
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.058



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
