data_16086 
_audit_creation_date        "2016-09-14"
_audit_creation_method CRYSTALS_ver_14.61_build_00000 

_oxford_structure_analysis_title  'mo_16086_0m in P-1'
_chemical_name_systematic         ?
_chemical_melting_point           ?
_cell_length_a                    10.5503(9)
_cell_length_b                    12.1072(10)
_cell_length_c                    13.3222(11)
_cell_angle_alpha                 65.534(4)
_cell_angle_beta                  75.342(4)
_cell_angle_gamma                 83.721(4)
_cell_volume                      1498.5(2)
 
_symmetry_cell_setting            'triclinic' 
_symmetry_space_group_name_H-M    'P -1 ' 
_symmetry_space_group_name_Hall   ? 
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source  
 C       0.0033   0.0016   2.3100  20.8439   1.0200  10.2075   1.5886   0.5687
   0.8650  51.6512   0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 H       0.0000   0.0000   0.4930  10.5109   0.3229  26.1257   0.1402   3.1424
   0.0408  57.7998   0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 B       0.0013   0.0007   2.0545  23.2185   1.3326   1.0210   1.0979  60.3498
   0.7068   0.1403  -0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 N       0.0061   0.0033  12.2126   0.0057   3.1322   9.8933   2.0125  28.9975
   1.1663   0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 F       0.0171   0.0103   3.5392  10.2825   2.6412   4.2944   1.5170   0.2615
   1.0243  26.1476   0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Fe      0.3463   0.8444  11.7695   4.7611   7.3573   0.3072   3.5222  15.3535
   2.3045  76.8805   1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 O       0.0106   0.0060   3.0485  13.2771   2.2868   5.7011   1.5463   0.3239
   0.8670  32.9089   0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 
 
_cell_formula_units_Z                    2

# Given Formula = C29 H38 B1 F1 Fe1 N6 O1 
# Dc =      1.27 Fooo =    604.00 Mu =      5.41 M =    572.32
# Found Formula = C29 H41 B1 F1 Fe1 N6 O0.50 
# Dc =      1.26 FOOO =    602.00 Mu =      5.39 M =    567.34

_chemical_formula_sum             'C29 H41 B1 F1 Fe1 N6 O0.50'
_chemical_formula_moiety          'C29 H41 B1 F1 Fe1 N6 O0.50'
_chemical_compound_source                ?
_chemical_formula_weight            567.34
 
 
_cell_measurement_reflns_used         9956
_cell_measurement_theta_min              2
_cell_measurement_theta_max             27
_cell_measurement_temperature          150
 
_exptl_crystal_description        'block' 
_exptl_crystal_colour             'colorless' 
_exptl_crystal_size_min           0.150 
_exptl_crystal_size_mid           0.200 
_exptl_crystal_size_max           0.250 
 
_exptl_crystal_density_diffrn     1.257 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     'not measured' 
# Non-dispersive F(000): 
_exptl_crystal_F_000              602 
_exptl_absorpt_coefficient_mu     0.539 
 
# Sheldrick geometric approximatio 0.90 0.92 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_process_details    'SADABS (Siemens, 1996)' 
_exptl_absorpt_correction_T_min   0.90 
_exptl_absorpt_correction_T_max   0.92 
_diffrn_measurement_device_type   'Bruker Kappa Apex2' 
_diffrn_measurement_device        'Area' 
_diffrn_radiation_monochromator   'graphite' 
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength           0.71073
_diffrn_measurement_method        'φ & ω scans' 
 
# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection        'Apex2 (Bruker AXS, 2006)' 
_computing_cell_refinement        'Apex2 (Bruker AXS, 2006)' 
_computing_data_reduction         'Apex2 (Bruker AXS, 2006)' 
_computing_structure_solution     'Superflip (Palatinus & Chapuis, 2007)' 
_computing_structure_refinement   'CRYSTALS (Betteridge et al., 2003)' 
_computing_publication_material   'CRYSTALS (Betteridge et al., 2003)' 
_computing_molecular_graphics     'CAMERON (Watkin et al., 1996)' 
 
_diffrn_standards_interval_time   . 
_diffrn_standards_interval_count  . 
_diffrn_standards_number          0 
_diffrn_standards_decay_%         ? 
 
_diffrn_ambient_temperature        150
_diffrn_reflns_number             39784 
_reflns_number_total              6149 
_diffrn_reflns_av_R_equivalents   0.037 
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6149 
# Theoretical number of reflections is about 12576 
 
 
_diffrn_reflns_theta_min          1.725 
_diffrn_reflns_theta_max          26.616 
_diffrn_measured_fraction_theta_max 0.978 
 
_diffrn_reflns_theta_full         25.817 
_diffrn_measured_fraction_theta_full 0.985 
 
 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_reflns_limit_h_min               -12 
_reflns_limit_h_max               13 
_reflns_limit_k_min               -13 
_reflns_limit_k_max               15 
_reflns_limit_l_min               0 
_reflns_limit_l_max               16 
 
_oxford_diffrn_Wilson_B_factor    0.00 
_oxford_diffrn_Wilson_scale       0.00 
 
_atom_sites_solution_primary      Other  #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens    difmap
 
_refine_diff_density_min          -0.98 
_refine_diff_density_max          1.08 
 
 
# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 
 
 
# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref     I>-3.0\s(I)
_refine_ls_number_reflns          6120 
_refine_ls_number_restraints      5 
_refine_ls_number_parameters      341 
_oxford_refine_ls_R_factor_ref    0.0469 
_refine_ls_wR_factor_ref          0.1226 
_refine_ls_goodness_of_fit_ref    1.0625 
_refine_ls_shift/su_max           0.0108507 
_refine_ls_shift/su_mean          0.0004105 
 
 
# The values computed with all filters except I/sigma 
_oxford_reflns_number_all         6125 
_refine_ls_R_factor_all           0.0469 
_refine_ls_wR_factor_all          0.1227 
 
# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression      I>2.0σ(I)
_reflns_number_gt                 5797 
_refine_ls_R_factor_gt            0.0449 
_refine_ls_wR_factor_gt           0.1212 
 
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration  '.' 
 
 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full
_refine_ls_hydrogen_treatment     constr         #undef, noref, refall,
                                                 # refxyz, refU, constr or mixed
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 1.71P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
# Insert your own references if required - in alphabetical order 
_publ_section_references 
; 
Betteridge, P.W., Carruthers, J.R., Cooper, R.I., 
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. 
 
Bruker Analytical X-ray Systems, Inc., 2006. Apex2, 
Version 2 User Manual, M86-E01078, Madison, WI. 
 
Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790. 
 
Siemens Industrial Automation, Inc (1996). 
SADABS: Area-Detector Absorption Correction;: Madison, WI. 
 
Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical 
Crystallography Laboratory, Oxford, UK. 
; 

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Fe1 Fe 0.70054(3) 0.24895(2) 0.69548(2) 0.0192 1.0000 Uani . . . . . . 
F1 F 0.62445(16) 0.24044(14) 0.58831(12) 0.0387 1.0000 Uani . . . . . . 
O1 O 0.4509(10) 0.0539(10) 0.5159(11) 0.158(4) 0.5000 Uiso D . . . . . 
N1 N 0.57041(17) 0.45286(15) 0.78965(14) 0.0210 1.0000 Uani . . . . . . 
N2 N 0.73470(17) 0.34553(15) 0.85180(14) 0.0192 1.0000 Uani . . . . . . 
N3 N 0.69851(17) -0.02192(15) 0.89242(14) 0.0209 1.0000 Uani . . . . . . 
N4 N 0.79092(17) 0.11970(15) 0.90764(14) 0.0193 1.0000 Uani . . . . . . 
N5 N 1.01059(18) 0.28958(16) 0.57786(14) 0.0226 1.0000 Uani . . . . . . 
N6 N 0.94594(17) 0.27211(15) 0.75202(14) 0.0196 1.0000 Uani . . . . . . 
C1 C 0.6548(2) 0.36293(18) 0.78019(16) 0.0199 1.0000 Uani . . . . . . 
C2 C 0.5967(2) 0.49243(19) 0.86613(18) 0.0247 1.0000 Uani . . . . . . 
C3 C 0.6986(2) 0.42534(19) 0.90473(17) 0.0229 1.0000 Uani . . . . . . 
C4 C 0.4692(2) 0.5037(2) 0.72112(19) 0.0254 1.0000 Uani . . . . . . 
C5 C 0.5385(3) 0.5705(3) 0.5977(2) 0.0410 1.0000 Uani . . . . . . 
C6 C 0.3879(3) 0.4006(2) 0.7336(2) 0.0386 1.0000 Uani . . . . . . 
C7 C 0.3807(3) 0.5907(3) 0.7641(3) 0.0512 1.0000 Uani . . . . . . 
C8 C 0.7160(2) 0.09982(18) 0.84698(16) 0.0201 1.0000 Uani . . . . . . 
C9 C 0.7677(2) -0.07860(19) 0.97645(18) 0.0253 1.0000 Uani . . . . . . 
C10 C 0.8254(2) 0.00964(19) 0.98521(17) 0.0230 1.0000 Uani . . . . . . 
C11 C 0.6237(2) -0.08450(19) 0.85009(19) 0.0252 1.0000 Uani . . . . . . 
C12 C 0.4976(2) -0.0146(2) 0.8291(2) 0.0353 1.0000 Uani . . . . . . 
C13 C 0.7098(3) -0.0895(3) 0.7411(2) 0.0392 1.0000 Uani . . . . . . 
C14 C 0.5895(3) -0.2122(2) 0.9398(2) 0.0411 1.0000 Uani . . . . . . 
C15 C 0.9016(2) 0.28474(18) 0.65996(16) 0.0202 1.0000 Uani . . . . . . 
C16 C 1.1223(2) 0.2737(2) 0.61973(19) 0.0286 1.0000 Uani . . . . . . 
C17 C 1.0809(2) 0.2620(2) 0.72826(18) 0.0250 1.0000 Uani . . . . . . 
C18 C 1.0081(2) 0.3002(2) 0.46236(17) 0.0272 1.0000 Uani . . . . . . 
C19 C 0.9062(3) 0.3940(3) 0.4175(2) 0.0440 1.0000 Uani . . . . . . 
C20 C 0.9754(3) 0.1763(3) 0.4724(2) 0.0449 1.0000 Uani . . . . . . 
C21 C 1.1419(3) 0.3422(3) 0.3832(2) 0.0401 1.0000 Uani . . . . . . 
C22 C 0.9161(2) 0.26116(19) 0.96123(17) 0.0221 1.0000 Uani . . . . . . 
C23 C 0.8673(2) 0.2001(2) 1.07816(19) 0.0309 1.0000 Uani . . . . . . 
C24 C 0.9158(3) 0.2210(3) 1.1567(2) 0.0410 1.0000 Uani . . . . . . 
C25 C 1.0139(3) 0.3045(3) 1.1202(2) 0.0417 1.0000 Uani . . . . . . 
C26 C 1.0620(3) 0.3687(2) 1.0052(2) 0.0342 1.0000 Uani . . . . . . 
C27 C 1.0132(2) 0.3474(2) 0.92715(19) 0.0262 1.0000 Uani . . . . . . 
C28 C 0.5723(8) 0.0748(8) 0.4397(7) 0.150(3) 1.0000 Uiso D . . . . . 
C29 C 0.6528(14) -0.0273(12) 0.4391(13) 0.147(5) 0.5000 Uiso D . . . . . 
C30 C 0.5641(11) -0.1084(16) 0.5347(15) 0.163(7) 0.5000 Uiso D . . . . . 
B1 B 0.8489(2) 0.2488(2) 0.87017(18) 0.0190 1.0000 Uani . . . . . . 
H21 H 0.5515 0.5546 0.8873 0.0285 1.0000 Uiso R . . . . . 
H31 H 0.7383 0.4312 0.9589 0.0261 1.0000 Uiso R . . . . . 
H51 H 0.6190 0.6021 0.5937 0.0482 1.0000 Uiso R . . . . . 
H52 H 0.5552 0.5157 0.5613 0.0482 1.0000 Uiso R . . . . . 
H53 H 0.4845 0.6351 0.5609 0.0482 1.0000 Uiso R . . . . . 
H61 H 0.3232 0.4333 0.6905 0.0452 1.0000 Uiso R . . . . . 
H62 H 0.3464 0.3576 0.8109 0.0452 1.0000 Uiso R . . . . . 
H63 H 0.4433 0.3469 0.7062 0.0452 1.0000 Uiso R . . . . . 
H71 H 0.3160 0.6228 0.7210 0.0604 1.0000 Uiso R . . . . . 
H72 H 0.4314 0.6552 0.7565 0.0604 1.0000 Uiso R . . . . . 
H73 H 0.3393 0.5482 0.8416 0.0604 1.0000 Uiso R . . . . . 
H91 H 0.7734 -0.1635 1.0191 0.0299 1.0000 Uiso R . . . . . 
H101 H 0.8794 -0.0019 1.0361 0.0264 1.0000 Uiso R . . . . . 
H121 H 0.4493 -0.0537 0.8019 0.0432 1.0000 Uiso R . . . . . 
H122 H 0.4471 -0.0129 0.8985 0.0432 1.0000 Uiso R . . . . . 
H123 H 0.5171 0.0661 0.7749 0.0432 1.0000 Uiso R . . . . . 
H131 H 0.6887 -0.1595 0.7334 0.0473 1.0000 Uiso R . . . . . 
H132 H 0.7993 -0.0932 0.7440 0.0473 1.0000 Uiso R . . . . . 
H133 H 0.6952 -0.0189 0.6780 0.0473 1.0000 Uiso R . . . . . 
H141 H 0.5417 -0.2522 0.9130 0.0522 1.0000 Uiso R . . . . . 
H142 H 0.6680 -0.2560 0.9539 0.0522 1.0000 Uiso R . . . . . 
H143 H 0.5378 -0.2084 1.0080 0.0522 1.0000 Uiso R . . . . . 
H161 H 1.2101 0.2717 0.5794 0.0335 1.0000 Uiso R . . . . . 
H171 H 1.1353 0.2490 0.7791 0.0288 1.0000 Uiso R . . . . . 
H191 H 0.9044 0.4009 0.3442 0.0522 1.0000 Uiso R . . . . . 
H192 H 0.9280 0.4703 0.4130 0.0522 1.0000 Uiso R . . . . . 
H193 H 0.8224 0.3697 0.4669 0.0522 1.0000 Uiso R . . . . . 
H201 H 0.9736 0.1818 0.3995 0.0534 1.0000 Uiso R . . . . . 
H202 H 1.0407 0.1194 0.5005 0.0534 1.0000 Uiso R . . . . . 
H203 H 0.8924 0.1503 0.5225 0.0534 1.0000 Uiso R . . . . . 
H211 H 1.1404 0.3489 0.3099 0.0491 1.0000 Uiso R . . . . . 
H212 H 1.1620 0.4189 0.3788 0.0491 1.0000 Uiso R . . . . . 
H213 H 1.2067 0.2846 0.4112 0.0491 1.0000 Uiso R . . . . . 
H231 H 0.7992 0.1426 1.1044 0.0352 1.0000 Uiso R . . . . . 
H241 H 0.8818 0.1771 1.2355 0.0485 1.0000 Uiso R . . . . . 
H251 H 1.0484 0.3187 1.1731 0.0487 1.0000 Uiso R . . . . . 
H261 H 1.1280 0.4282 0.9791 0.0392 1.0000 Uiso R . . . . . 
H271 H 1.0475 0.3917 0.8485 0.0311 1.0000 Uiso R . . . . . 
H291 H 0.7434 -0.0313 0.4385 0.1450 0.5000 Uiso R . . . . . 
H292 H 0.6402 -0.0522 0.3834 0.1450 0.5000 Uiso R . . . . . 
H281 H 0.6288 0.1198 0.4540 0.1723 0.5000 Uiso R . . . . . 
H282 H 0.5638 0.1153 0.3635 0.1723 0.5000 Uiso R . . . . . 
H301 H 0.5969 -0.1047 0.5934 0.1210 0.5000 Uiso R . . . . . 
H302 H 0.5643 -0.1903 0.5432 0.1210 0.5000 Uiso R . . . . . 

_refine_ls_extinction_method 
    'None'
_oxford_refine_ls_scale 0.20231(14) 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
Fe1 . F1 . 1.8477(13)    yes
Fe1 . C1 . 2.069(2)    yes
Fe1 . C8 . 2.108(2)    yes
Fe1 . C15 . 2.106(2)    yes
O1 . C28 2_656 1.444(8)    yes
O1 . C28 . 1.391(8)    yes
N1 . C1 . 1.356(3)    yes
N1 . C2 . 1.386(3)    yes
N1 . C4 . 1.496(3)    yes
N2 . C1 . 1.366(3)    yes
N2 . C3 . 1.387(3)    yes
N2 . B1 . 1.576(3)    yes
N3 . C8 . 1.355(3)    yes
N3 . C9 . 1.387(3)    yes
N3 . C11 . 1.492(3)    yes
N4 . C8 . 1.365(3)    yes
N4 . C10 . 1.386(3)    yes
N4 . B1 . 1.573(3)    yes
N5 . C15 . 1.359(3)    yes
N5 . C16 . 1.390(3)    yes
N5 . C18 . 1.497(3)    yes
N6 . C15 . 1.366(3)    yes
N6 . C17 . 1.381(3)    yes
N6 . B1 . 1.577(3)    yes
C2 . C3 . 1.350(3)    yes
C2 . H21 . 0.950    no
C3 . H31 . 0.950    no
C4 . C5 . 1.521(3)    yes
C4 . C6 . 1.521(3)    yes
C4 . C7 . 1.524(3)    yes
C5 . H51 . 0.950    no
C5 . H52 . 0.950    no
C5 . H53 . 0.950    no
C6 . H61 . 0.950    no
C6 . H62 . 0.950    no
C6 . H63 . 0.950    no
C7 . H71 . 0.950    no
C7 . H72 . 0.950    no
C7 . H73 . 0.950    no
C9 . C10 . 1.345(3)    yes
C9 . H91 . 0.950    no
C10 . H101 . 0.950    no
C11 . C12 . 1.520(3)    yes
C11 . C13 . 1.527(3)    yes
C11 . C14 . 1.524(3)    yes
C12 . H121 . 0.950    no
C12 . H122 . 0.950    no
C12 . H123 . 0.950    no
C13 . H131 . 0.950    no
C13 . H132 . 0.950    no
C13 . H133 . 0.950    no
C14 . H141 . 0.950    no
C14 . H142 . 0.950    no
C14 . H143 . 0.950    no
C16 . C17 . 1.351(3)    yes
C16 . H161 . 0.950    no
C17 . H171 . 0.950    no
C18 . C19 . 1.517(4)    yes
C18 . C20 . 1.520(3)    yes
C18 . C21 . 1.524(3)    yes
C19 . H191 . 0.950    no
C19 . H192 . 0.950    no
C19 . H193 . 0.950    no
C20 . H201 . 0.950    no
C20 . H202 . 0.950    no
C20 . H203 . 0.950    no
C21 . H211 . 0.950    no
C21 . H212 . 0.950    no
C21 . H213 . 0.950    no
C22 . C23 . 1.401(3)    yes
C22 . C27 . 1.396(3)    yes
C22 . B1 . 1.614(3)    yes
C23 . C24 . 1.393(3)    yes
C23 . H231 . 0.950    no
C24 . C25 . 1.378(4)    yes
C24 . H241 . 0.950    no
C25 . C26 . 1.384(4)    yes
C25 . H251 . 0.950    no
C26 . C27 . 1.392(3)    yes
C26 . H261 . 0.950    no
C27 . H271 . 0.950    no
C28 . C30 2_656 1.446(9)    yes
C28 . C29 . 1.423(9)    yes
C28 . H281 . 0.950    no
C28 . H282 . 0.950    no
C29 . C30 . 1.422(9)    yes
C29 . H291 . 0.950    no
C29 . H292 . 0.950    no
C30 . H301 . 0.950    no
C30 . H302 . 0.950    no
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
F1 . Fe1 . C1 . 128.91(8)    yes
F1 . Fe1 . C8 . 123.63(7)    yes
C1 . Fe1 . C8 . 90.83(8)    yes
F1 . Fe1 . C15 . 121.62(7)    yes
C1 . Fe1 . C15 . 90.88(8)    yes
C8 . Fe1 . C15 . 90.30(8)    yes
C28 2_656 O1 . C28 . 106.2(10)    yes
C1 . N1 . C2 . 110.34(17)    yes
C1 . N1 . C4 . 123.22(17)    yes
C2 . N1 . C4 . 126.37(18)    yes
C1 . N2 . C3 . 109.25(17)    yes
C1 . N2 . B1 . 124.47(16)    yes
C3 . N2 . B1 . 126.29(17)    yes
C8 . N3 . C9 . 110.39(17)    yes
C8 . N3 . C11 . 123.73(18)    yes
C9 . N3 . C11 . 125.70(18)    yes
C8 . N4 . C10 . 109.62(17)    yes
C8 . N4 . B1 . 121.01(16)    yes
C10 . N4 . B1 . 128.10(17)    yes
C15 . N5 . C16 . 110.24(17)    yes
C15 . N5 . C18 . 124.10(18)    yes
C16 . N5 . C18 . 125.48(18)    yes
C15 . N6 . C17 . 109.45(17)    yes
C15 . N6 . B1 . 121.43(17)    yes
C17 . N6 . B1 . 128.18(17)    yes
Fe1 . C1 . N2 . 112.65(14)    yes
Fe1 . C1 . N1 . 141.45(15)    yes
N2 . C1 . N1 . 105.91(17)    yes
N1 . C2 . C3 . 106.68(18)    yes
N1 . C2 . H21 . 126.6    no
C3 . C2 . H21 . 126.8    no
N2 . C3 . C2 . 107.82(18)    yes
N2 . C3 . H31 . 126.0    no
C2 . C3 . H31 . 126.2    no
N1 . C4 . C5 . 108.56(18)    yes
N1 . C4 . C6 . 109.31(18)    yes
C5 . C4 . C6 . 110.0(2)    yes
N1 . C4 . C7 . 109.09(19)    yes
C5 . C4 . C7 . 110.2(2)    yes
C6 . C4 . C7 . 109.6(2)    yes
C4 . C5 . H51 . 109.5    no
C4 . C5 . H52 . 109.4    no
H51 . C5 . H52 . 109.5    no
C4 . C5 . H53 . 109.6    no
H51 . C5 . H53 . 109.5    no
H52 . C5 . H53 . 109.5    no
C4 . C6 . H61 . 109.1    no
C4 . C6 . H62 . 110.0    no
H61 . C6 . H62 . 109.5    no
C4 . C6 . H63 . 109.3    no
H61 . C6 . H63 . 109.5    no
H62 . C6 . H63 . 109.5    no
C4 . C7 . H71 . 109.3    no
C4 . C7 . H72 . 109.7    no
H71 . C7 . H72 . 109.5    no
C4 . C7 . H73 . 109.4    no
H71 . C7 . H73 . 109.5    no
H72 . C7 . H73 . 109.5    no
Fe1 . C8 . N4 . 114.81(13)    yes
Fe1 . C8 . N3 . 137.59(15)    yes
N4 . C8 . N3 . 105.46(17)    yes
N3 . C9 . C10 . 106.76(18)    yes
N3 . C9 . H91 . 126.5    no
C10 . C9 . H91 . 126.7    no
N4 . C10 . C9 . 107.64(18)    yes
N4 . C10 . H101 . 126.5    no
C9 . C10 . H101 . 125.8    no
N3 . C11 . C12 . 109.04(18)    yes
N3 . C11 . C13 . 108.07(18)    yes
C12 . C11 . C13 . 111.2(2)    yes
N3 . C11 . C14 . 109.12(19)    yes
C12 . C11 . C14 . 108.9(2)    yes
C13 . C11 . C14 . 110.5(2)    yes
C11 . C12 . H121 . 109.7    no
C11 . C12 . H122 . 108.7    no
H121 . C12 . H122 . 109.5    no
C11 . C12 . H123 . 110.0    no
H121 . C12 . H123 . 109.5    no
H122 . C12 . H123 . 109.5    no
C11 . C13 . H131 . 109.5    no
C11 . C13 . H132 . 109.4    no
H131 . C13 . H132 . 109.5    no
C11 . C13 . H133 . 109.5    no
H131 . C13 . H133 . 109.5    no
H132 . C13 . H133 . 109.5    no
C11 . C14 . H141 . 109.2    no
C11 . C14 . H142 . 109.2    no
H141 . C14 . H142 . 109.5    no
C11 . C14 . H143 . 110.0    no
H141 . C14 . H143 . 109.5    no
H142 . C14 . H143 . 109.5    no
Fe1 . C15 . N6 . 114.32(14)    yes
Fe1 . C15 . N5 . 137.72(15)    yes
N6 . C15 . N5 . 105.71(18)    yes
N5 . C16 . C17 . 106.45(19)    yes
N5 . C16 . H161 . 126.3    no
C17 . C16 . H161 . 127.2    no
N6 . C17 . C16 . 108.03(19)    yes
N6 . C17 . H171 . 126.1    no
C16 . C17 . H171 . 125.8    no
N5 . C18 . C19 . 109.07(19)    yes
N5 . C18 . C20 . 108.11(18)    yes
C19 . C18 . C20 . 111.1(2)    yes
N5 . C18 . C21 . 109.11(18)    yes
C19 . C18 . C21 . 108.7(2)    yes
C20 . C18 . C21 . 110.7(2)    yes
C18 . C19 . H191 . 109.2    no
C18 . C19 . H192 . 109.5    no
H191 . C19 . H192 . 109.5    no
C18 . C19 . H193 . 109.6    no
H191 . C19 . H193 . 109.5    no
H192 . C19 . H193 . 109.5    no
C18 . C20 . H201 . 108.9    no
C18 . C20 . H202 . 109.3    no
H201 . C20 . H202 . 109.5    no
C18 . C20 . H203 . 110.2    no
H201 . C20 . H203 . 109.5    no
H202 . C20 . H203 . 109.5    no
C18 . C21 . H211 . 109.1    no
C18 . C21 . H212 . 109.9    no
H211 . C21 . H212 . 109.5    no
C18 . C21 . H213 . 109.4    no
H211 . C21 . H213 . 109.5    no
H212 . C21 . H213 . 109.5    no
C23 . C22 . C27 . 116.5(2)    yes
C23 . C22 . B1 . 121.86(19)    yes
C27 . C22 . B1 . 120.93(18)    yes
C22 . C23 . C24 . 121.9(2)    yes
C22 . C23 . H231 . 118.9    no
C24 . C23 . H231 . 119.2    no
C23 . C24 . C25 . 120.1(2)    yes
C23 . C24 . H241 . 120.0    no
C25 . C24 . H241 . 119.9    no
C24 . C25 . C26 . 119.5(2)    yes
C24 . C25 . H251 . 120.7    no
C26 . C25 . H251 . 119.8    no
C25 . C26 . C27 . 120.2(2)    yes
C25 . C26 . H261 . 120.2    no
C27 . C26 . H261 . 119.6    no
C22 . C27 . C26 . 121.8(2)    yes
C22 . C27 . H271 . 118.9    no
C26 . C27 . H271 . 119.3    no
C30 2_656 C28 . O1 2_656 95.6(11)    yes
C30 2_656 C28 . O1 . 31.0(8)    yes
O1 2_656 C28 . O1 . 73.8(10)    yes
C30 2_656 C28 . C29 . 140.8(10)    yes
O1 2_656 C28 . C29 . 45.8(7)    yes
O1 . C28 . C29 . 118.1(11)    yes
C30 2_656 C28 . H281 . 113.1    no
O1 2_656 C28 . H281 . 131.5    no
O1 . C28 . H281 . 112.2    no
C29 . C28 . H281 . 101.0    no
C30 2_656 C28 . H282 . 83.3    no
O1 2_656 C28 . H282 . 112.1    no
O1 . C28 . H282 . 111.6    no
C29 . C28 . H282 . 103.5    no
H281 . C28 . H282 . 109.5    no
C28 . C29 . C30 . 92.0(11)    yes
C28 . C29 . H291 . 123.0    no
C30 . C29 . H291 . 119.6    no
C28 . C29 . H292 . 110.7    no
C30 . C29 . H292 . 98.7    no
H291 . C29 . H292 . 109.5    no
C28 2_656 C30 . C29 . 119.9(13)    yes
C28 2_656 C30 . H301 . 103.6    no
C29 . C30 . H301 . 99.4    no
C28 2_656 C30 . H302 . 105.7    no
C29 . C30 . H302 . 117.4    no
H301 . C30 . H302 . 109.5    no
C22 . B1 . N6 . 113.76(17)    yes
C22 . B1 . N2 . 107.05(16)    yes
N6 . B1 . N2 . 108.77(16)    yes
C22 . B1 . N4 . 114.31(16)    yes
N6 . B1 . N4 . 103.91(15)    yes
N2 . B1 . N4 . 108.88(16)    yes

 
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
 F1      Fe1     C1      N1           1.2(3)     .       .       .       .   no
 F1      Fe1     C1      N2      -178.35(13)     .       .       .       .   no
 C8      Fe1     C1      N1        -135.2(2)     .       .       .       .   no
 C8      Fe1     C1      N2        45.30(15)     .       .       .       .   no
 C15     Fe1     C1      N1         134.6(2)     .       .       .       .   no
 C15     Fe1     C1      N2       -45.01(15)     .       .       .       .   no
 F1      Fe1     C8      N3          11.0(3)     .       .       .       .   no
 F1      Fe1     C8      N4       171.39(14)     .       .       .       .   no
 C1      Fe1     C8      N3         150.8(2)     .       .       .       .   no
 C1      Fe1     C8      N4       -48.79(17)     .       .       .       .   no
 C15     Fe1     C8      N3        -118.3(2)     .       .       .       .   no
 C15     Fe1     C8      N4        42.10(17)     .       .       .       .   no
 F1      Fe1     C15     N5         -11.9(3)     .       .       .       .   no
 F1      Fe1     C15     N6      -171.71(15)     .       .       .       .   no
 C1      Fe1     C15     N5        -150.3(2)     .       .       .       .   no
 C1      Fe1     C15     N6        49.94(17)     .       .       .       .   no
 C8      Fe1     C15     N5         118.9(2)     .       .       .       .   no
 C8      Fe1     C15     N6       -40.90(17)     .       .       .       .   no
 C4      N1      C1      Fe1         -2.2(4)     .       .       .       .   no
 C4      N1      C1      N2       177.34(18)     .       .       .       .   no
 C2      N1      C1      N2           0.2(2)     .       .       .       .   no
 C2      N1      C4      C5         109.5(3)     .       .       .       .   no
 C2      N1      C4      C6        -130.5(2)     .       .       .       .   no
 C1      N1      C2      C3          -0.3(2)     .       .       .       .   no
 C4      N1      C2      C3      -177.30(19)     .       .       .       .   no
 C1      N1      C4      C5         -67.2(3)     .       .       .       .   no
 C1      N1      C4      C6          52.9(3)     .       .       .       .   no
 C1      N1      C4      C7         172.7(2)     .       .       .       .   no
 C2      N1      C1      Fe1       -179.4(2)     .       .       .       .   no
 C2      N1      C4      C7         -10.7(3)     .       .       .       .   no
 B1      N2      C3      C2      -179.84(19)     .       .       .       .   no
 C1      N2      B1      N4         -56.1(2)     .       .       .       .   no
 C1      N2      B1      C22      179.87(18)     .       .       .       .   no
 C3      N2      B1      N4         123.6(2)     .       .       .       .   no
 C3      N2      B1      N6        -123.8(2)     .       .       .       .   no
 C3      N2      B1      C22         -0.4(3)     .       .       .       .   no
 C1      N2      C3      C2          -0.1(2)     .       .       .       .   no
 C3      N2      C1      N1          -0.1(2)     .       .       .       .   no
 C1      N2      B1      N6          56.5(3)     .       .       .       .   no
 C3      N2      C1      Fe1      179.65(14)     .       .       .       .   no
 B1      N2      C1      Fe1         -0.6(2)     .       .       .       .   no
 B1      N2      C1      N1       179.69(17)     .       .       .       .   no
 C9      N3      C8      N4          -3.3(2)     .       .       .       .   no
 C9      N3      C8      Fe1      158.25(19)     .       .       .       .   no
 C8      N3      C11     C14       -163.3(2)     .       .       .       .   no
 C9      N3      C11     C12        140.7(2)     .       .       .       .   no
 C9      N3      C11     C13        -98.3(3)     .       .       .       .   no
 C9      N3      C11     C14         21.9(3)     .       .       .       .   no
 C11     N3      C8      Fe1        -17.3(3)     .       .       .       .   no
 C11     N3      C8      N4      -178.81(18)     .       .       .       .   no
 C8      N3      C9      C10          1.8(2)     .       .       .       .   no
 C11     N3      C9      C10      177.20(19)     .       .       .       .   no
 C8      N3      C11     C12        -44.5(3)     .       .       .       .   no
 C8      N3      C11     C13         76.5(3)     .       .       .       .   no
 C8      N4      B1      N2          51.6(2)     .       .       .       .   no
 C10     N4      C8      Fe1     -162.83(14)     .       .       .       .   no
 C10     N4      C8      N3           3.6(2)     .       .       .       .   no
 B1      N4      C8      Fe1          5.3(2)     .       .       .       .   no
 B1      N4      C8      N3       171.65(17)     .       .       .       .   no
 C8      N4      C10     C9          -2.6(2)     .       .       .       .   no
 B1      N4      C10     C9      -169.55(19)     .       .       .       .   no
 C8      N4      B1      C22      171.16(19)     .       .       .       .   no
 C10     N4      B1      N2        -142.8(2)     .       .       .       .   no
 C8      N4      B1      N6         -64.2(2)     .       .       .       .   no
 C10     N4      B1      C22        -23.2(3)     .       .       .       .   no
 C10     N4      B1      N6         101.5(2)     .       .       .       .   no
 C18     N5      C15     Fe1         17.5(4)     .       .       .       .   no
 C16     N5      C15     N6           3.1(3)     .       .       .       .   no
 C15     N5      C18     C21        162.5(2)     .       .       .       .   no
 C16     N5      C18     C19       -141.5(2)     .       .       .       .   no
 C18     N5      C15     N6         178.5(2)     .       .       .       .   no
 C15     N5      C16     C17         -1.5(3)     .       .       .       .   no
 C18     N5      C16     C17       -176.8(2)     .       .       .       .   no
 C15     N5      C18     C19         43.8(3)     .       .       .       .   no
 C15     N5      C18     C20        -77.1(3)     .       .       .       .   no
 C16     N5      C15     Fe1       -157.8(2)     .       .       .       .   no
 C16     N5      C18     C20         97.6(3)     .       .       .       .   no
 C16     N5      C18     C21        -22.9(3)     .       .       .       .   no
 C15     N6      B1      N2         -50.1(3)     .       .       .       .   no
 C15     N6      C17     C16          2.7(3)     .       .       .       .   no
 B1      N6      C17     C16        171.5(2)     .       .       .       .   no
 C17     N6      B1      N2         142.3(2)     .       .       .       .   no
 C17     N6      B1      N4        -101.9(2)     .       .       .       .   no
 C17     N6      B1      C22         23.1(3)     .       .       .       .   no
 B1      N6      C15     N5      -173.27(19)     .       .       .       .   no
 C17     N6      C15     Fe1      162.50(16)     .       .       .       .   no
 C15     N6      B1      N4          65.8(2)     .       .       .       .   no
 C15     N6      B1      C22       -169.3(2)     .       .       .       .   no
 C17     N6      C15     N5          -3.6(3)     .       .       .       .   no
 B1      N6      C15     Fe1         -7.2(3)     .       .       .       .   no
 N1      C2      C3      N2           0.2(2)     .       .       .       .   no
 N3      C9      C10     N4           0.5(2)     .       .       .       .   no
 N5      C16     C17     N6          -0.7(3)     .       .       .       .   no
 C23     C22     B1      N4         -34.9(3)     .       .       .       .   no
 C23     C22     B1      N6        -154.1(2)     .       .       .       .   no
 C27     C22     B1      N4         154.9(2)     .       .       .       .   no
 C27     C22     B1      N6          35.7(3)     .       .       .       .   no
 C23     C22     C27     C26          2.1(4)     .       .       .       .   no
 B1      C22     C27     C26        172.8(2)     .       .       .       .   no
 C23     C22     B1      N2          85.7(3)     .       .       .       .   no
 B1      C22     C23     C24       -172.7(3)     .       .       .       .   no
 C27     C22     B1      N2         -84.5(2)     .       .       .       .   no
 C27     C22     C23     C24         -2.1(4)     .       .       .       .   no
 C22     C23     C24     C25          0.5(5)     .       .       .       .   no
 C23     C24     C25     C26          1.1(5)     .       .       .       .   no
 C24     C25     C26     C27         -1.2(5)     .       .       .       .   no
 C25     C26     C27     C22         -0.5(4)     .       .       .       .   no
 O1      C28     C29     C30        -5.7(14)     .       .       .       .   no
 

 
data_17024
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety           'C28 H41 B Fe N6 O' 
_chemical_formula_sum
 'C28 H41 B Fe N6 O' 
_chemical_formula_weight          544.33

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B'  'B'   0.0013   0.0007
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/n'
_space_group_name_Hall            '-P 2yn'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    9.8600(5)
_cell_length_b                    17.8237(10)
_cell_length_c                    16.2023(8)
_cell_angle_alpha                 90
_cell_angle_beta                  91.967(3)
_cell_angle_gamma                 90
_cell_volume                      2845.7(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     9880
_cell_measurement_theta_min       2.37
_cell_measurement_theta_max       27.7
 
_exptl_crystal_description        block
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.270          
_exptl_crystal_F_000              1160
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.270
_exptl_crystal_size_mid           0.180
_exptl_crystal_size_min           0.100
_exptl_absorpt_coefficient_mu     0.561
_shelx_estimated_absorpt_T_min    0.863
_shelx_estimated_absorpt_T_max    0.946
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.637415  
_exptl_absorpt_correction_T_max   0.745553
_exptl_absorpt_process_details    'TWINABS, G. Sheldrick, 2008'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'sealed tube'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_details  
 '0.50 degree frames measured for 20 seconds each' 
_diffrn_measurement_method        'omega and phi scans' 
_diffrn_measurement_device        'APEX Kappa Duo' 
_diffrn_measurement_device_type   'Kappa' 
_diffrn_detector                  'CCD area detector' 
_diffrn_detector_type             'Bruker APEXII'
_diffrn_detector_area_resol_mean  83.33
_diffrn_reflns_number             58368
_diffrn_reflns_av_unetI/netI      0.0453
_diffrn_reflns_av_R_equivalents    ?
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          1.699
_diffrn_reflns_theta_max          27.710
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.990
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.990
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.990
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              6756
_reflns_number_gt                 6155
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 _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        'APEX II v2014.11-0 (Bruker, 2014)' 
_computing_cell_refinement        'APEX II v2014.11-0 (Bruker, 2014)' 
_computing_data_reduction         'APEX II v2014.11-0 (Bruker, 2014)'  
_computing_structure_solution     'SHELX (Bruker, 2014)' 
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2014)' 
_computing_molecular_graphics     'SHELXTL (Bruker, 2014)' 
_computing_publication_material   'SHELXTL (Bruker, 2014)'
_refine_special_details
;
 Refined as a 2-component twin. Twin law to convert hkl from first 
 second domain 1 0 0; 0 -1 0; -0.127 0 -1. Second domain is rotated 
 from first domain by 179.4 degrees about 
 reciprocal axis 1.000 -0.003 -0.063 and 
 real axis 1.000 -0.003  0.004.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0517P)²+0.5276P] 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          6756
_refine_ls_number_parameters      345
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0398
_refine_ls_R_factor_gt            0.0332
_refine_ls_wR_factor_ref          0.0967
_refine_ls_wR_factor_gt           0.0936
_refine_ls_goodness_of_fit_ref    1.151
_refine_ls_restrained_S_all       1.151
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Fe1 Fe 1.04277(3) 0.21455(2) 0.41557(2) 0.01805(8) Uani 1 1 d . . . . .
O1 O 1.1576(2) 0.13211(11) 0.40915(12) 0.0452(5) Uani 1 1 d . . . . .
N1 N 0.94927(17) 0.33918(10) 0.52203(10) 0.0184(3) Uani 1 1 d . . . . .
N2 N 1.09714(16) 0.28023(10) 0.60069(10) 0.0191(3) Uani 1 1 d . . . . .
N3 N 0.95030(17) 0.36399(10) 0.36765(10) 0.0188(3) Uani 1 1 d . . . . .
N4 N 1.10055(18) 0.34029(11) 0.27694(11) 0.0238(4) Uani 1 1 d . . . . .
N5 N 0.77002(17) 0.28019(10) 0.43135(10) 0.0179(3) Uani 1 1 d . . . . .
N6 N 0.72764(18) 0.16134(10) 0.41589(12) 0.0214(4) Uani 1 1 d . . . . .
B1 B 0.8551(2) 0.35499(14) 0.44344(14) 0.0178(4) Uani 1 1 d . . . . .
C1 C 1.04217(19) 0.28210(11) 0.52276(12) 0.0191(4) Uani 1 1 d . . . . .
C2 C 0.9455(2) 0.37029(12) 0.60029(12) 0.0212(4) Uani 1 1 d . . . . .
H2 H 0.8876 0.4098 0.6166 0.025 Uiso 1 1 calc R U . . .
C3 C 1.0381(2) 0.33475(12) 0.64909(12) 0.0228(4) Uani 1 1 d . . . . .
H3 H 1.0590 0.3450 0.7057 0.027 Uiso 1 1 calc R U . . .
C4 C 1.2003(2) 0.22427(13) 0.62986(13) 0.0220(4) Uani 1 1 d . . . . .
C5 C 1.1315(3) 0.14805(15) 0.63637(18) 0.0354(6) Uani 1 1 d . . . . .
H5A H 1.1974 0.1110 0.6575 0.053 Uiso 1 1 calc R U . . .
H5B H 1.0965 0.1325 0.5817 0.053 Uiso 1 1 calc R U . . .
H5C H 1.0562 0.1516 0.6741 0.053 Uiso 1 1 calc R U . . .
C6 C 1.2583(3) 0.24723(17) 0.71418(15) 0.0348(6) Uani 1 1 d . . . . .
H6A H 1.3282 0.2112 0.7324 0.052 Uiso 1 1 calc R U . . .
H6B H 1.1856 0.2480 0.7539 0.052 Uiso 1 1 calc R U . . .
H6C H 1.2985 0.2974 0.7106 0.052 Uiso 1 1 calc R U . . .
C7 C 1.3139(2) 0.22022(15) 0.56847(15) 0.0314(5) Uani 1 1 d . . . . .
H7A H 1.3843 0.1856 0.5892 0.047 Uiso 1 1 calc R U . . .
H7B H 1.3533 0.2702 0.5616 0.047 Uiso 1 1 calc R U . . .
H7C H 1.2772 0.2023 0.5151 0.047 Uiso 1 1 calc R U . . .
C8 C 1.0390(2) 0.31088(13) 0.34302(12) 0.0203(4) Uani 1 1 d . . . . .
C9 C 0.9576(2) 0.42644(13) 0.31681(13) 0.0272(5) Uani 1 1 d . . . . .
H9 H 0.9059 0.4712 0.3209 0.033 Uiso 1 1 calc R U . . .
C10 C 1.0515(2) 0.41170(14) 0.26068(15) 0.0312(5) Uani 1 1 d . . . . .
H10 H 1.0789 0.4442 0.2179 0.037 Uiso 1 1 calc R U . . .
C11 C 1.2070(2) 0.29924(15) 0.23183(14) 0.0281(5) Uani 1 1 d . . . . .
C12 C 1.1491(3) 0.22424(16) 0.20170(17) 0.0371(6) Uani 1 1 d . . . . .
H12A H 1.2194 0.1962 0.1735 0.056 Uiso 1 1 calc R U . . .
H12B H 1.0719 0.2333 0.1633 0.056 Uiso 1 1 calc R U . . .
H12C H 1.1189 0.1952 0.2490 0.056 Uiso 1 1 calc R U . . .
C13 C 1.2485(3) 0.34468(19) 0.15695(17) 0.0421(7) Uani 1 1 d . . . . .
H13A H 1.3123 0.3154 0.1249 0.063 Uiso 1 1 calc R U . . .
H13B H 1.2919 0.3915 0.1755 0.063 Uiso 1 1 calc R U . . .
H13C H 1.1678 0.3563 0.1223 0.063 Uiso 1 1 calc R U . . .
C14 C 1.3278(2) 0.28698(17) 0.29168(16) 0.0365(6) Uani 1 1 d . . . . .
H14A H 1.4012 0.2623 0.2627 0.055 Uiso 1 1 calc R U . . .
H14B H 1.3002 0.2553 0.3376 0.055 Uiso 1 1 calc R U . . .
H14C H 1.3597 0.3355 0.3132 0.055 Uiso 1 1 calc R U . . .
C15 C 0.82886(19) 0.21264(12) 0.41636(14) 0.0193(4) Uani 1 1 d . . . . .
C16 C 0.6329(2) 0.26944(13) 0.44382(14) 0.0235(5) Uani 1 1 d . . . . .
H16 H 0.5696 0.3072 0.4575 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6052(2) 0.19579(14) 0.43305(14) 0.0265(5) Uani 1 1 d . . . . .
H17 H 0.5192 0.1722 0.4365 0.032 Uiso 1 1 calc R U . . .
C18 C 0.7488(2) 0.07915(12) 0.40284(14) 0.0240(5) Uani 1 1 d . . . . .
C19 C 0.8477(3) 0.05067(15) 0.46975(16) 0.0414(7) Uani 1 1 d . . . . .
H19A H 0.8567 -0.0039 0.4650 0.062 Uiso 1 1 calc R U . . .
H19B H 0.8136 0.0633 0.5241 0.062 Uiso 1 1 calc R U . . .
H19C H 0.9364 0.0743 0.4632 0.062 Uiso 1 1 calc R U . . .
C20 C 0.6145(3) 0.03892(16) 0.4078(3) 0.0600(10) Uani 1 1 d . . . . .
H20A H 0.6284 -0.0151 0.4004 0.090 Uiso 1 1 calc R U . . .
H20B H 0.5517 0.0576 0.3644 0.090 Uiso 1 1 calc R U . . .
H20C H 0.5763 0.0481 0.4620 0.090 Uiso 1 1 calc R U . . .
C21 C 0.8080(3) 0.06735(14) 0.31822(15) 0.0380(6) Uani 1 1 d . . . . .
H21A H 0.8315 0.0143 0.3114 0.057 Uiso 1 1 calc R U . . .
H21B H 0.8898 0.0981 0.3136 0.057 Uiso 1 1 calc R U . . .
H21C H 0.7410 0.0820 0.2752 0.057 Uiso 1 1 calc R U . . .
C22 C 0.7609(2) 0.42890(12) 0.44511(13) 0.0214(4) Uani 1 1 d . . . . .
C23 C 0.7936(2) 0.49447(14) 0.48917(14) 0.0269(5) Uani 1 1 d . . . . .
H23 H 0.8717 0.4946 0.5252 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7159(3) 0.55927(14) 0.48200(18) 0.0353(6) Uani 1 1 d . . . . .
H24 H 0.7403 0.6024 0.5136 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6031(3) 0.56115(14) 0.42900(19) 0.0394(6) Uani 1 1 d . . . . .
H25 H 0.5486 0.6050 0.4249 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5705(3) 0.49872(15) 0.38221(17) 0.0369(6) Uani 1 1 d . . . . .
H26 H 0.4945 0.4999 0.3446 0.044 Uiso 1 1 calc R U . . .
C27 C 0.6483(2) 0.43414(14) 0.38995(15) 0.0279(5) Uani 1 1 d . . . . .
H27 H 0.6245 0.3919 0.3567 0.033 Uiso 1 1 calc R U . . .
C28 C 1.2128(4) 0.08198(19) 0.3591(2) 0.0602(10) Uani 1 1 d . . . . .
H28A H 1.2711 0.0477 0.3917 0.090 Uiso 1 1 calc R U . . .
H28B H 1.2672 0.1081 0.3185 0.090 Uiso 1 1 calc R U . . .
H28C H 1.1407 0.0533 0.3304 0.090 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Fe1 O1 1.8604(17) . ?
Fe1 C8 2.080(2) . ?
Fe1 C15 2.1099(19) . ?
Fe1 C1 2.113(2) . ?
O1 C28 1.335(3) . ?
N1 C1 1.369(2) . ?
N1 C2 1.386(2) . ?
N1 B1 1.575(3) . ?
N2 C1 1.357(2) . ?
N2 C3 1.389(3) . ?
N2 C4 1.490(3) . ?
N3 C8 1.358(3) . ?
N3 C9 1.388(3) . ?
N3 B1 1.579(3) . ?
N4 C8 1.354(3) . ?
N4 C10 1.384(3) . ?
N4 C11 1.491(3) . ?
N5 C15 1.362(3) . ?
N5 C16 1.387(3) . ?
N5 B1 1.584(3) . ?
N6 C15 1.353(3) . ?
N6 C17 1.391(3) . ?
N6 C18 1.496(3) . ?
B1 C22 1.613(3) . ?
C2 C3 1.345(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C6 1.519(3) . ?
C4 C5 1.524(3) . ?
C4 C7 1.525(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C10 1.346(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C14 1.526(3) . ?
C11 C13 1.526(3) . ?
C11 C12 1.527(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C17 1.351(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C20 1.510(3) . ?
C18 C19 1.520(3) . ?
C18 C21 1.523(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.401(3) . ?
C22 C27 1.405(3) . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O1 Fe1 C8 128.26(9) . . ?
O1 Fe1 C15 126.74(9) . . ?
C8 Fe1 C15 91.06(8) . . ?
O1 Fe1 C1 120.98(8) . . ?
C8 Fe1 C1 89.64(8) . . ?
C15 Fe1 C1 88.47(8) . . ?
C28 O1 Fe1 145.5(2) . . ?
C1 N1 C2 109.18(16) . . ?
C1 N1 B1 121.04(16) . . ?
C2 N1 B1 129.38(17) . . ?
C1 N2 C3 110.25(17) . . ?
C1 N2 C4 123.91(16) . . ?
C3 N2 C4 125.75(17) . . ?
C8 N3 C9 109.73(18) . . ?
C8 N3 B1 124.32(17) . . ?
C9 N3 B1 125.96(18) . . ?
C8 N4 C10 110.09(18) . . ?
C8 N4 C11 122.64(19) . . ?
C10 N4 C11 127.26(19) . . ?
C15 N5 C16 109.10(18) . . ?
C15 N5 B1 122.63(16) . . ?
C16 N5 B1 127.80(18) . . ?
C15 N6 C17 110.21(17) . . ?
C15 N6 C18 123.80(17) . . ?
C17 N6 C18 125.92(18) . . ?
N1 B1 N3 107.28(16) . . ?
N1 B1 N5 104.14(16) . . ?
N3 B1 N5 108.41(16) . . ?
N1 B1 C22 117.16(17) . . ?
N3 B1 C22 106.75(17) . . ?
N5 B1 C22 112.76(17) . . ?
N2 C1 N1 105.78(16) . . ?
N2 C1 Fe1 137.58(15) . . ?
N1 C1 Fe1 115.92(13) . . ?
C3 C2 N1 108.09(18) . . ?
C3 C2 H2 126.0 . . ?
N1 C2 H2 126.0 . . ?
C2 C3 N2 106.67(17) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
N2 C4 C6 109.68(18) . . ?
N2 C4 C5 108.54(17) . . ?
C6 C4 C5 109.4(2) . . ?
N2 C4 C7 109.49(17) . . ?
C6 C4 C7 109.69(19) . . ?
C5 C4 C7 110.0(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 N3 105.84(18) . . ?
N4 C8 Fe1 140.06(16) . . ?
N3 C8 Fe1 114.09(14) . . ?
C10 C9 N3 107.2(2) . . ?
C10 C9 H9 126.4 . . ?
N3 C9 H9 126.4 . . ?
C9 C10 N4 107.16(19) . . ?
C9 C10 H10 126.4 . . ?
N4 C10 H10 126.4 . . ?
N4 C11 C14 107.83(19) . . ?
N4 C11 C13 110.0(2) . . ?
C14 C11 C13 110.9(2) . . ?
N4 C11 C12 108.92(18) . . ?
C14 C11 C12 110.7(2) . . ?
C13 C11 C12 108.5(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 N5 106.24(17) . . ?
N6 C15 Fe1 138.42(15) . . ?
N5 C15 Fe1 114.76(14) . . ?
C17 C16 N5 108.0(2) . . ?
C17 C16 H16 126.0 . . ?
N5 C16 H16 126.0 . . ?
C16 C17 N6 106.37(19) . . ?
C16 C17 H17 126.8 . . ?
N6 C17 H17 126.8 . . ?
N6 C18 C20 109.32(19) . . ?
N6 C18 C19 108.37(19) . . ?
C20 C18 C19 110.2(2) . . ?
N6 C18 C21 108.79(18) . . ?
C20 C18 C21 110.3(2) . . ?
C19 C18 C21 109.8(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 115.6(2) . . ?
C23 C22 B1 124.6(2) . . ?
C27 C22 B1 119.1(2) . . ?
C24 C23 C22 122.3(2) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 119.3(2) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 122.4(2) . . ?
C26 C27 H27 118.8 . . ?
C22 C27 H27 118.8 . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C8 Fe1 O1 C28 -47.3(4) . . . . ?
C15 Fe1 O1 C28 80.9(4) . . . . ?
C1 Fe1 O1 C28 -164.9(4) . . . . ?
C1 N1 B1 N3 -53.5(2) . . . . ?
C2 N1 B1 N3 134.5(2) . . . . ?
C1 N1 B1 N5 61.3(2) . . . . ?
C2 N1 B1 N5 -110.7(2) . . . . ?
C1 N1 B1 C22 -173.43(18) . . . . ?
C2 N1 B1 C22 14.6(3) . . . . ?
C8 N3 B1 N1 57.6(2) . . . . ?
C9 N3 B1 N1 -121.8(2) . . . . ?
C8 N3 B1 N5 -54.3(2) . . . . ?
C9 N3 B1 N5 126.3(2) . . . . ?
C8 N3 B1 C22 -176.03(18) . . . . ?
C9 N3 B1 C22 4.5(3) . . . . ?
C15 N5 B1 N1 -61.6(2) . . . . ?
C16 N5 B1 N1 109.7(2) . . . . ?
C15 N5 B1 N3 52.4(2) . . . . ?
C16 N5 B1 N3 -136.3(2) . . . . ?
C15 N5 B1 C22 170.38(19) . . . . ?
C16 N5 B1 C22 -18.3(3) . . . . ?
C3 N2 C1 N1 1.0(2) . . . . ?
C4 N2 C1 N1 177.74(17) . . . . ?
C3 N2 C1 Fe1 -168.37(17) . . . . ?
C4 N2 C1 Fe1 8.4(3) . . . . ?
C2 N1 C1 N2 -1.7(2) . . . . ?
B1 N1 C1 N2 -175.13(17) . . . . ?
C2 N1 C1 Fe1 170.29(14) . . . . ?
B1 N1 C1 Fe1 -3.1(2) . . . . ?
C1 N1 C2 C3 1.9(2) . . . . ?
B1 N1 C2 C3 174.6(2) . . . . ?
N1 C2 C3 N2 -1.2(2) . . . . ?
C1 N2 C3 C2 0.2(2) . . . . ?
C4 N2 C3 C2 -176.53(19) . . . . ?
C1 N2 C4 C6 169.4(2) . . . . ?
C3 N2 C4 C6 -14.3(3) . . . . ?
C1 N2 C4 C5 -71.0(2) . . . . ?
C3 N2 C4 C5 105.3(2) . . . . ?
C1 N2 C4 C7 49.0(3) . . . . ?
C3 N2 C4 C7 -134.7(2) . . . . ?
C10 N4 C8 N3 0.5(2) . . . . ?
C11 N4 C8 N3 179.47(18) . . . . ?
C10 N4 C8 Fe1 -177.9(2) . . . . ?
C11 N4 C8 Fe1 1.1(4) . . . . ?
C9 N3 C8 N4 -0.3(2) . . . . ?
B1 N3 C8 N4 -179.78(17) . . . . ?
C9 N3 C8 Fe1 178.62(14) . . . . ?
B1 N3 C8 Fe1 -0.9(2) . . . . ?
C8 N3 C9 C10 -0.1(3) . . . . ?
B1 N3 C9 C10 179.42(19) . . . . ?
N3 C9 C10 N4 0.4(3) . . . . ?
C8 N4 C10 C9 -0.6(3) . . . . ?
C11 N4 C10 C9 -179.5(2) . . . . ?
C8 N4 C11 C14 -63.1(3) . . . . ?
C10 N4 C11 C14 115.6(2) . . . . ?
C8 N4 C11 C13 175.8(2) . . . . ?
C10 N4 C11 C13 -5.4(3) . . . . ?
C8 N4 C11 C12 57.0(3) . . . . ?
C10 N4 C11 C12 -124.2(2) . . . . ?
C17 N6 C15 N5 -1.8(2) . . . . ?
C18 N6 C15 N5 -178.97(19) . . . . ?
C17 N6 C15 Fe1 168.5(2) . . . . ?
C18 N6 C15 Fe1 -8.7(4) . . . . ?
C16 N5 C15 N6 2.7(2) . . . . ?
B1 N5 C15 N6 175.41(17) . . . . ?
C16 N5 C15 Fe1 -170.21(15) . . . . ?
B1 N5 C15 Fe1 2.5(2) . . . . ?
C15 N5 C16 C17 -2.6(3) . . . . ?
B1 N5 C16 C17 -174.86(19) . . . . ?
N5 C16 C17 N6 1.5(2) . . . . ?
C15 N6 C17 C16 0.2(3) . . . . ?
C18 N6 C17 C16 177.3(2) . . . . ?
C15 N6 C18 C20 178.9(3) . . . . ?
C17 N6 C18 C20 2.2(3) . . . . ?
C15 N6 C18 C19 58.8(3) . . . . ?
C17 N6 C18 C19 -117.9(2) . . . . ?
C15 N6 C18 C21 -60.6(3) . . . . ?
C17 N6 C18 C21 122.7(2) . . . . ?
N1 B1 C22 C23 29.1(3) . . . . ?
N3 B1 C22 C23 -91.1(2) . . . . ?
N5 B1 C22 C23 149.9(2) . . . . ?
N1 B1 C22 C27 -161.09(19) . . . . ?
N3 B1 C22 C27 78.7(2) . . . . ?
N5 B1 C22 C27 -40.2(3) . . . . ?
C27 C22 C23 C24 3.1(3) . . . . ?
B1 C22 C23 C24 173.3(2) . . . . ?
C22 C23 C24 C25 -1.1(4) . . . . ?
C23 C24 C25 C26 -1.4(4) . . . . ?
C24 C25 C26 C27 1.6(4) . . . . ?
C25 C26 C27 C22 0.6(4) . . . . ?
C23 C22 C27 C26 -2.9(3) . . . . ?
B1 C22 C27 C26 -173.6(2) . . . . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
C7 H7C O1  0.98 2.40 3.351(3) 163.6 .
C19 H19C O1  0.98 2.59 3.552(4) 166.4 .
 
_refine_diff_density_max    0.529
_refine_diff_density_min   -0.234
_refine_diff_density_rms    0.056



data_17071
_audit_creation_date        "2017-06-19"
_audit_creation_method CRYSTALS_ver_14.61_build_6236 

_oxford_structure_analysis_title  'mo_17071_0ma in Pnma'
_chemical_name_systematic         ?
_chemical_melting_point           ?
_cell_length_a                    21.4652(9)
_cell_length_b                    17.9517(8)
_cell_length_c                    9.7390(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      3752.8(3)
 
_symmetry_cell_setting            'orthorhombic' 
_symmetry_space_group_name_H-M    'P n m a ' 
_symmetry_space_group_name_Hall   ? 
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
 'x,-y+1/2,z'
 '-x,y+1/2,-z'
 '-x+1/2,-y,z+1/2'
 'x+1/2,y,-z+1/2'
 'x+1/2,-y+1/2,-z+1/2'
 '-x+1/2,y+1/2,z+1/2'

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source  
 C       0.0033   0.0016   2.3100  20.8439   1.0200  10.2075   1.5886   0.5687
   0.8650  51.6512   0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 H       0.0000   0.0000   0.4930  10.5109   0.3229  26.1257   0.1402   3.1424
   0.0408  57.7998   0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 B       0.0013   0.0007   2.0545  23.2185   1.3326   1.0210   1.0979  60.3498
   0.7068   0.1403  -0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 N       0.0061   0.0033  12.2126   0.0057   3.1322   9.8933   2.0125  28.9975
   1.1663   0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Fe      0.3463   0.8444  11.7695   4.7611   7.3573   0.3072   3.5222  15.3535
   2.3045  76.8805   1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 O       0.0106   0.0060   3.0485  13.2771   2.2868   5.7011   1.5463   0.3239
   0.8670  32.9089   0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 
 
_cell_formula_units_Z                    4

# Given Formula = C36 H54 B1 Fe1 N7 O2 
# Dc =      1.21 Fooo =   1464.00 Mu =      4.42 M =    683.53
# Found Formula = C36 H54.00 B1 Fe1 N7 O2 
# Dc =      1.21 FOOO =   1464.00 Mu =      4.42 M =    683.53

_chemical_formula_sum             'C36 H54.00 B1 Fe1 N7 O2'
_chemical_formula_moiety          'C36 H54.00 B1 Fe1 N7 O2'
_chemical_compound_source                ?
_chemical_formula_weight            683.53
 
 
_cell_measurement_reflns_used         9918
_cell_measurement_theta_min              2
_cell_measurement_theta_max             28
_cell_measurement_temperature          173
 
_exptl_crystal_description        'block' 
_exptl_crystal_colour             'red' 
_exptl_crystal_size_min           0.100 
_exptl_crystal_size_mid           0.200 
_exptl_crystal_size_max           0.200 
 
_exptl_crystal_density_diffrn     1.210 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     'not measured' 
# Non-dispersive F(000): 
_exptl_crystal_F_000              1464.001 
_exptl_absorpt_coefficient_mu     0.442 
 
# Sheldrick geometric approximatio 0.92 0.96 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_process_details    'SADABS (Siemens, 1996)' 
_exptl_absorpt_correction_T_min   0.92 
_exptl_absorpt_correction_T_max   0.96 
_diffrn_measurement_device_type   'Bruker Kappa Apex2' 
_diffrn_measurement_device        'Area' 
_diffrn_radiation_monochromator   'graphite' 
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength           0.71073
_diffrn_measurement_method        'φ & ω scans' 
 
# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection        'Apex2 (Bruker AXS, 2006)' 
_computing_cell_refinement        'Apex2 (Bruker AXS, 2006)' 
_computing_data_reduction         'Apex2 (Bruker AXS, 2006)' 
_computing_structure_solution     'Superflip (Palatinus & Chapuis, 2007)' 
_computing_structure_refinement   'CRYSTALS (Betteridge et al., 2003)' 
_computing_publication_material   'CRYSTALS (Betteridge et al., 2003)' 
_computing_molecular_graphics     'CAMERON (Watkin et al., 1996)' 
 
_diffrn_standards_interval_time   . 
_diffrn_standards_interval_count  . 
_diffrn_standards_number          0 
_diffrn_standards_decay_%         ? 
 
_diffrn_ambient_temperature        173
_diffrn_reflns_number             32796 
_reflns_number_total              4472 
_diffrn_reflns_av_R_equivalents   0.029 
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4472 
# Theoretical number of reflections is about 8670 
 
 
_diffrn_reflns_theta_min          2.269 
_diffrn_reflns_theta_max          27.556 
_diffrn_measured_fraction_theta_max 0.997 
 
_diffrn_reflns_theta_full         27.556 
_diffrn_measured_fraction_theta_full 0.997 
 
 
_diffrn_reflns_limit_h_min        -27 
_diffrn_reflns_limit_h_max        27 
_diffrn_reflns_limit_k_min        -23 
_diffrn_reflns_limit_k_max        23 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        12 
_reflns_limit_h_min               0 
_reflns_limit_h_max               27 
_reflns_limit_k_min               0 
_reflns_limit_k_max               23 
_reflns_limit_l_min               0 
_reflns_limit_l_max               12 
 
_oxford_diffrn_Wilson_B_factor    0.00 
_oxford_diffrn_Wilson_scale       0.00 
 
_atom_sites_solution_primary      Other  #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens    difmap
 
_refine_diff_density_min          -1.10 
_refine_diff_density_max          1.58 
 
 
# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 
 
 
# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref     I>-3.0\s(I)
_refine_ls_number_reflns          4457 
_refine_ls_number_restraints      75 
_refine_ls_number_parameters      239 
_oxford_refine_ls_R_factor_ref    0.0771 
_refine_ls_wR_factor_ref          0.2152 
_refine_ls_goodness_of_fit_ref    1.0140 
_refine_ls_shift/su_max           0.0374650 
_refine_ls_shift/su_mean          0.0032261 
 
 
# The values computed with all filters except I/sigma 
_oxford_reflns_number_all         4457 
_refine_ls_R_factor_all           0.0771 
_refine_ls_wR_factor_all          0.2152 
 
# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression      I>2.0σ(I)
_reflns_number_gt                 4004 
_refine_ls_R_factor_gt            0.0724 
_refine_ls_wR_factor_gt           0.2083 
 
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration  '.' 
 
 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full
_refine_ls_hydrogen_treatment     constr         #undef, noref, refall,
                                                 # refxyz, refU, constr or mixed
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.12P)² + 8.51P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
# Insert your own references if required - in alphabetical order 
_publ_section_references 
; 
Betteridge, P.W., Carruthers, J.R., Cooper, R.I., 
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. 
 
Bruker Analytical X-ray Systems, Inc., 2006. Apex2, 
Version 2 User Manual, M86-E01078, Madison, WI. 
 
Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790. 
 
Siemens Industrial Automation, Inc (1996). 
SADABS: Area-Detector Absorption Correction;: Madison, WI. 
 
Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical 
Crystallography Laboratory, Oxford, UK. 
; 

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Fe1 Fe 0.57847(2) 0.7500 0.48766(5) 0.0229 1.0000 Uani S T . . . . 
O1 O 0.6141(9) 0.4502(10) 0.3050(10) 0.130(12) 0.166(8) Uiso D . P 2 1 . 
O11 O 0.6559(5) 0.5002(10) 0.1043(19) 0.106(7) 0.250(7) Uiso D . P 2 2 . 
O12 O 0.6513(3) 0.4666(5) 0.2257(10) 0.127(4) 0.584(10) Uiso D . P 2 3 . 
N1 N 0.67069(12) 0.60993(13) 0.5440(3) 0.0312 1.0000 Uani . . . . . . 
N2 N 0.69039(10) 0.68140(13) 0.3701(2) 0.0279 1.0000 Uani . . . . . . 
N3 N 0.51725(14) 0.7500 0.1841(3) 0.0261 1.0000 Uani S T . . . . 
N4 N 0.61793(14) 0.7500 0.2058(3) 0.0239 1.0000 Uani S T . . . . 
N5 N 0.47341(19) 0.7500 0.7203(4) 0.0451 1.0000 Uani S T . . . . 
C1 C 0.64747(13) 0.66754(15) 0.4698(3) 0.0267 1.0000 Uani . . . . . . 
C2 C 0.72913(16) 0.5905(2) 0.4952(3) 0.0397 1.0000 Uani . . . . . . 
C3 C 0.74124(14) 0.63515(19) 0.3884(3) 0.0372 1.0000 Uani . . . . . . 
C4 C 0.63815(16) 0.57593(17) 0.6632(3) 0.0397 1.0000 Uani . . . . . . 
C5 C 0.5736(2) 0.5518(3) 0.6188(5) 0.0615 1.0000 Uani . . . . . . 
C6 C 0.6335(2) 0.6328(2) 0.7771(4) 0.0536 1.0000 Uani . . . . . . 
C7 C 0.6749(2) 0.5085(2) 0.7152(5) 0.0636 1.0000 Uani . . . . . . 
C8 C 0.56347(17) 0.7500 0.2777(4) 0.0245 1.0000 Uani S T . . . . 
C9 C 0.5417(2) 0.750000(7) 0.0525(4) 0.0315 1.0000 Uani S T . . . . 
C10 C 0.60416(19) 0.750000(7) 0.0664(4) 0.0292 1.0000 Uani S T . . . . 
C11 C 0.44956(18) 0.7500 0.2207(4) 0.0329 1.0000 Uani S T . . . . 
C12 C 0.43559(15) 0.6802(2) 0.3034(4) 0.0450 1.0000 Uani . . . . . . 
C13 C 0.4109(2) 0.750000(7) 0.0894(6) 0.0524 1.0000 Uani S T . . . . 
C14 C 0.73432(18) 0.7500 0.1470(4) 0.0325 1.0000 Uani S T . . . . 
C15 C 0.75298(15) 0.6838(2) 0.0826(3) 0.0425 1.0000 Uani . . . . . . 
C16 C 0.79097(17) 0.6834(3) -0.0335(4) 0.0544 1.0000 Uani . . . . . . 
C17 C 0.8108(2) 0.750000(7) -0.0900(5) 0.0605 1.0000 Uani S T . . . . 
C18 C 0.50958(19) 0.7500 0.6346(4) 0.0311 1.0000 Uani S T . . . . 
C19 C 0.6120(3) 0.4123(3) 0.1897(7) 0.081(2) 0.750(7) Uiso D . P 3 1 . 
C20 C 0.5652(3) 0.4415(3) 0.1054(7) 0.115(2) 1.0000 Uiso D . . . . . 
C21 C 0.5576(5) 0.5214(5) 0.1630(12) 0.133(3) 0.416(10) Uiso D . P 1 1 . 
C22 C 0.5829(13) 0.5145(9) 0.2954(14) 0.133(3) 0.166(8) Uiso D . P 2 1 . 
C191 C 0.6249(6) 0.4438(10) 0.050(2) 0.165(17) 0.250(7) Uiso D . P 3 2 . 
C212 C 0.5685(4) 0.5259(4) 0.1390(10) 0.133(3) 0.584(10) Uiso D . P 1 3 . 
C221 C 0.6191(7) 0.5439(7) 0.179(2) 0.133(3) 0.250(7) Uiso D . P 2 2 . 
C222 C 0.6295(5) 0.5333(4) 0.1915(15) 0.133(3) 0.584(10) Uiso D . P 2 3 . 
B1 B 0.6849(2) 0.7500 0.2711(4) 0.0259 1.0000 Uani S T . . . . 
H21 H 0.7556 0.5529 0.5314 0.0474 1.0000 Uiso R . . . . . 
H31 H 0.7780 0.6349 0.3340 0.0442 1.0000 Uiso R . . . . . 
H51 H 0.5521 0.5299 0.6939 0.0733 1.0000 Uiso R . . . . . 
H52 H 0.5510 0.5939 0.5870 0.0733 1.0000 Uiso R . . . . . 
H53 H 0.5774 0.5165 0.5467 0.0733 1.0000 Uiso R . . . . . 
H61 H 0.6128 0.6113 0.8537 0.0640 1.0000 Uiso R . . . . . 
H62 H 0.6741 0.6481 0.8036 0.0640 1.0000 Uiso R . . . . . 
H63 H 0.6106 0.6747 0.7456 0.0640 1.0000 Uiso R . . . . . 
H71 H 0.6683 0.5034 0.8112 0.0720 1.0000 Uiso R . . . . . 
H72 H 0.7181 0.5153 0.6980 0.0720 1.0000 Uiso R . . . . . 
H73 H 0.6609 0.4649 0.6694 0.0720 1.0000 Uiso R . . . . . 
H91 H 0.5192 0.7500 -0.0315 0.0365 1.0000 Uiso RS . . . . . 
H101 H 0.6337 0.7500 -0.0063 0.0345 1.0000 Uiso RS . . . . . 
H121 H 0.3927 0.6800 0.3274 0.0553 1.0000 Uiso R . . . . . 
H122 H 0.4601 0.6798 0.3846 0.0553 1.0000 Uiso R . . . . . 
H123 H 0.4448 0.6374 0.2499 0.0553 1.0000 Uiso R . . . . . 
H131 H 0.3679 0.7500 0.1125 0.0639 1.0000 Uiso RS . . . . . 
H133 H 0.4202 0.7068 0.0370 0.0639 1.0000 Uiso R . . . . . 
H151 H 0.7391 0.6376 0.1190 0.0517 1.0000 Uiso R . . . . . 
H161 H 0.8031 0.6375 -0.0740 0.0643 1.0000 Uiso R . . . . . 
H171 H 0.8378 0.7500 -0.1673 0.0755 1.0000 Uiso RS . . . . . 
H191 H 0.6514 0.4117 0.1452 0.1009 0.166(8) Uiso R . P 2 1 . 
H192 H 0.6009 0.3630 0.2153 0.1009 0.166(8) Uiso R . P 2 1 . 
H193 H 0.6341 0.3737 0.1440 0.1009 0.584(10) Uiso R . P 2 3 . 
H194 H 0.5931 0.3929 0.2702 0.1009 0.584(10) Uiso R . P 2 3 . 
H201 H 0.5793 0.4405 0.0130 0.1212 0.166(8) Uiso R . P 2 1 . 
H202 H 0.5275 0.4140 0.1127 0.1212 0.166(8) Uiso R . P 2 1 . 
H205 H 0.5742 0.4291 0.0126 0.1212 0.584(10) Uiso R . P 2 3 . 
H206 H 0.5251 0.4230 0.1291 0.1212 0.584(10) Uiso R . P 2 3 . 
H211 H 0.5808 0.5545 0.1067 0.1597 0.166(8) Uiso R . P 2 1 . 
H212 H 0.5146 0.5338 0.1579 0.1597 0.166(8) Uiso R . P 2 1 . 
H213 H 0.5440 0.5225 0.2558 0.1597 0.250(7) Uiso R . P 2 2 . 
H214 H 0.5273 0.5448 0.1064 0.1597 0.250(7) Uiso R . P 2 2 . 
H221 H 0.6079 0.5577 0.3078 0.1597 0.166(8) Uiso R . P 2 1 . 
H222 H 0.5484 0.5163 0.3564 0.1597 0.166(8) Uiso R . P 2 1 . 
H2121 H 0.5634 0.5504 0.0533 0.1597 0.584(10) Uiso R . P 1 3 . 
H2122 H 0.5364 0.5413 0.2001 0.1597 0.584(10) Uiso R . P 1 3 . 
H2221 H 0.6555 0.5552 0.1238 0.1597 0.584(10) Uiso R . P 2 3 . 
H2222 H 0.6252 0.5665 0.2668 0.1597 0.584(10) Uiso R . P 2 3 . 
H2211 H 0.6227 0.5938 0.1475 0.1620 0.250(7) Uiso R . P 2 2 . 
H2212 H 0.6309 0.5414 0.2728 0.1620 0.250(7) Uiso R . P 2 2 . 
H1911 H 0.6462 0.3986 0.0692 0.2002 0.250(7) Uiso R . P 3 2 . 
H1912 H 0.6218 0.4503 -0.0464 0.2002 0.250(7) Uiso R . P 3 2 . 
H203 H 0.5629 0.4053 0.1764 0.1407 0.250(7) Uiso R . P 3 2 . 
H204 H 0.5347 0.4308 0.0375 0.1407 0.250(7) Uiso R . P 3 2 . 

_refine_ls_extinction_method 
    'None'
_oxford_refine_ls_scale 0.11995(10) 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
Fe1 . C1 3_565 2.101(3)    yes
Fe1 . C1 . 2.101(3)    yes
Fe1 . C8 . 2.070(4)    yes
Fe1 . C18 . 2.058(4)    yes
O1 . C19 . 1.314(6)    yes
O1 . C22 . 1.339(5)    yes
O11 . C191 . 1.322(5)    yes
O11 . C221 . 1.330(5)    yes
O12 . C19 . 1.335(5)    yes
O12 . C222 . 1.327(5)    yes
N1 . C1 . 1.357(3)    yes
N1 . C2 . 1.386(4)    yes
N1 . C4 . 1.485(4)    yes
N2 . C1 . 1.361(3)    yes
N2 . C3 . 1.383(4)    yes
N2 . B1 . 1.568(3)    yes
N3 . C8 . 1.347(5)    yes
N3 . C9 . 1.385(5)    yes
N3 . C11 . 1.496(5)    yes
N4 . C8 . 1.363(5)    yes
N4 . C10 . 1.390(5)    yes
N4 . B1 . 1.572(5)    yes
N5 . C18 . 1.140(6)    yes
C2 . C3 . 1.339(5)    yes
C2 . H21 . 0.950    no
C3 . H31 . 0.950    no
C4 . C5 . 1.514(5)    yes
C4 . C6 . 1.511(5)    yes
C4 . C7 . 1.531(5)    yes
C5 . H51 . 0.950    no
C5 . H52 . 0.950    no
C5 . H53 . 0.950    no
C6 . H61 . 0.950    no
C6 . H62 . 0.950    no
C6 . H63 . 0.950    no
C7 . H71 . 0.950    no
C7 . H72 . 0.950    no
C7 . H73 . 0.950    no
C9 . C10 . 1.347(6)    yes
C9 . H91 . 0.950    no
C10 . H101 . 0.950    no
C11 . C12 3_565 1.519(4)    yes
C11 . C12 . 1.519(4)    yes
C11 . C13 . 1.525(7)    yes
C12 . H121 . 0.950    no
C12 . H122 . 0.950    no
C12 . H123 . 0.950    no
C13 . H133 3_565 0.950    no
C13 . H131 . 0.950    no
C13 . H133 . 0.950    no
C14 . C15 3_565 1.402(4)    yes
C14 . C15 . 1.402(4)    yes
C14 . B1 . 1.607(6)    yes
C15 . C16 . 1.394(5)    yes
C15 . H151 . 0.950    no
C16 . C17 . 1.383(5)    yes
C16 . H161 . 0.950    no
C17 . H171 . 0.950    no
C19 . C20 . 1.400(4)    yes
C19 . H191 . 0.950    no
C19 . H192 . 0.950    no
C19 . C20 . 1.400(4)    yes
C19 . H193 . 0.950    no
C19 . H194 . 0.950    no
C20 . C21 . 1.550(4)    yes
C20 . H201 . 0.950    no
C20 . H202 . 0.950    no
C20 . C212 . 1.552(5)    yes
C20 . H201 . 0.950    no
C20 . H202 . 0.950    no
C20 . C21 . 1.550(4)    yes
C20 . H205 . 0.950    no
C20 . H206 . 0.950    no
C20 . C212 . 1.552(5)    yes
C20 . H205 . 0.950    no
C20 . H206 . 0.950    no
C20 . C21 . 1.550(4)    yes
C20 . C191 . 1.390(6)    yes
C20 . H201 . 0.950    no
C20 . H202 . 0.950    no
C20 . H203 . 0.950    no
C20 . H204 . 0.950    no
C20 . C191 . 1.390(6)    yes
C20 . C212 . 1.552(5)    yes
C20 . H201 . 0.950    no
C20 . H202 . 0.950    no
C20 . H203 . 0.950    no
C20 . H204 . 0.950    no
C20 . C21 . 1.550(4)    yes
C20 . C191 . 1.390(6)    yes
C20 . H205 . 0.950    no
C20 . H206 . 0.950    no
C20 . H203 . 0.950    no
C20 . H204 . 0.950    no
C20 . C191 . 1.390(6)    yes
C20 . C212 . 1.552(5)    yes
C20 . H205 . 0.950    no
C20 . H206 . 0.950    no
C20 . H203 . 0.950    no
C20 . H204 . 0.950    no
C21 . C22 . 1.405(6)    yes
C21 . H211 . 0.950    no
C21 . H212 . 0.950    no
C21 . C221 . 1.389(6)    yes
C21 . H213 . 0.950    no
C21 . H214 . 0.950    no
C22 . H221 . 0.950    no
C22 . H222 . 0.950    no
C191 . H1911 . 0.950    no
C191 . H1912 . 0.950    no
C212 . C222 . 1.412(5)    yes
C212 . H2121 . 0.950    no
C212 . H2122 . 0.950    no
C221 . H2211 . 0.950    no
C221 . H2212 . 0.950    no
C222 . H2221 . 0.950    no
C222 . H2222 . 0.950    no
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
C1 3_565 Fe1 . C1 . 89.58(15)    yes
C1 3_565 Fe1 . C8 . 91.58(10)    yes
C1 . Fe1 . C8 . 91.58(10)    yes
C1 3_565 Fe1 . C18 . 124.35(10)    yes
C1 . Fe1 . C18 . 124.35(10)    yes
C8 . Fe1 . C18 . 125.11(15)    yes
C19 . O1 . C22 . 111.69(7)    yes
C191 . O11 . C221 . 111.70(7)    yes
C19 . O12 . C222 . 111.71(7)    yes
C1 . N1 . C2 . 110.0(2)    yes
C1 . N1 . C4 . 123.8(2)    yes
C2 . N1 . C4 . 126.2(3)    yes
C1 . N2 . C3 . 109.4(2)    yes
C1 . N2 . B1 . 122.1(2)    yes
C3 . N2 . B1 . 127.6(3)    yes
C8 . N3 . C9 . 110.3(3)    yes
C8 . N3 . C11 . 123.6(3)    yes
C9 . N3 . C11 . 126.1(3)    yes
C8 . N4 . C10 . 108.6(3)    yes
C8 . N4 . B1 . 125.2(3)    yes
C10 . N4 . B1 . 126.1(3)    yes
Fe1 . C1 . N2 . 114.04(18)    yes
Fe1 . C1 . N1 . 138.7(2)    yes
N2 . C1 . N1 . 105.7(2)    yes
N1 . C2 . C3 . 106.9(3)    yes
N1 . C2 . H21 . 126.3    no
C3 . C2 . H21 . 126.7    no
N2 . C3 . C2 . 107.9(3)    yes
N2 . C3 . H31 . 125.9    no
C2 . C3 . H31 . 126.3    no
N1 . C4 . C5 . 109.0(3)    yes
N1 . C4 . C6 . 109.1(3)    yes
C5 . C4 . C6 . 110.0(3)    yes
N1 . C4 . C7 . 109.9(3)    yes
C5 . C4 . C7 . 109.9(3)    yes
C6 . C4 . C7 . 108.9(3)    yes
C4 . C5 . H51 . 110.1    no
C4 . C5 . H52 . 109.4    no
H51 . C5 . H52 . 109.5    no
C4 . C5 . H53 . 108.9    no
H51 . C5 . H53 . 109.5    no
H52 . C5 . H53 . 109.5    no
C4 . C6 . H61 . 109.5    no
C4 . C6 . H62 . 109.5    no
H61 . C6 . H62 . 109.5    no
C4 . C6 . H63 . 109.4    no
H61 . C6 . H63 . 109.5    no
H62 . C6 . H63 . 109.5    no
C4 . C7 . H71 . 109.0    no
C4 . C7 . H72 . 110.1    no
H71 . C7 . H72 . 109.5    no
C4 . C7 . H73 . 109.4    no
H71 . C7 . H73 . 109.5    no
H72 . C7 . H73 . 109.5    no
Fe1 . C8 . N4 . 112.0(3)    yes
Fe1 . C8 . N3 . 141.5(3)    yes
N4 . C8 . N3 . 106.5(3)    yes
N3 . C9 . C10 . 106.5(3)    yes
N3 . C9 . H91 . 127.2    no
C10 . C9 . H91 . 126.3    no
N4 . C10 . C9 . 108.0(3)    yes
N4 . C10 . H101 . 125.9    no
C9 . C10 . H101 . 126.1    no
C12 3_565 C11 . N3 . 108.6(2)    yes
C12 3_565 C11 . C12 . 111.0(4)    yes
N3 . C11 . C12 . 108.6(2)    yes
C12 3_565 C11 . C13 . 109.7(2)    yes
N3 . C11 . C13 . 109.2(4)    yes
C12 . C11 . C13 . 109.7(2)    yes
C11 . C12 . H121 . 109.0    no
C11 . C12 . H122 . 109.8    no
H121 . C12 . H122 . 109.5    no
C11 . C12 . H123 . 109.6    no
H121 . C12 . H123 . 109.5    no
H122 . C12 . H123 . 109.5    no
C11 . C13 . H133 3_565 109.6    no
C11 . C13 . H131 . 109.3    no
H133 3_565 C13 . H131 . 109.5    no
C11 . C13 . H133 . 109.6    no
H133 3_565 C13 . H133 . 109.5    no
H131 . C13 . H133 . 109.5    no
C15 3_565 C14 . C15 . 115.8(4)    yes
C15 3_565 C14 . B1 . 121.7(2)    yes
C15 . C14 . B1 . 121.7(2)    yes
C14 . C15 . C16 . 122.3(4)    yes
C14 . C15 . H151 . 118.9    no
C16 . C15 . H151 . 118.8    no
C15 . C16 . C17 . 119.9(4)    yes
C15 . C16 . H161 . 120.1    no
C17 . C16 . H161 . 120.0    no
C16 . C17 . C16 3_565 119.6(5)    yes
C16 . C17 . H171 . 120.2    no
C16 3_565 C17 . H171 . 120.2    no
Fe1 . C18 . N5 . 177.0(4)    yes
O1 . C19 . C20 . 109.42(7)    yes
O1 . C19 . H191 . 111.5    no
C20 . C19 . H191 . 112.1    no
O1 . C19 . H192 . 105.4    no
C20 . C19 . H192 . 108.7    no
H191 . C19 . H192 . 109.5    no
O12 . C19 . C20 . 109.54(7)    yes
O12 . C19 . H193 . 109.9    no
C20 . C19 . H193 . 110.9    no
O12 . C19 . H194 . 108.7    no
C20 . C19 . H194 . 108.3    no
H193 . C19 . H194 . 109.5    no
C19 . C20 . C21 . 102.09(7)    yes
C19 . C20 . H201 . 108.6    no
C21 . C20 . H201 . 113.2    no
C19 . C20 . H202 . 112.0    no
C21 . C20 . H202 . 111.3    no
H201 . C20 . H202 . 109.5    no
C19 . C20 . C212 . 102.04(7)    yes
C19 . C20 . H201 . 108.6    no
C212 . C20 . H201 . 101.8    no
C19 . C20 . H202 . 112.0    no
C212 . C20 . H202 . 121.9    no
H201 . C20 . H202 . 109.5    no
C19 . C20 . C21 . 102.09(7)    yes
C19 . C20 . H205 . 108.9    no
C21 . C20 . H205 . 125.6    no
C19 . C20 . H206 . 112.1    no
C21 . C20 . H206 . 98.1    no
H205 . C20 . H206 . 109.5    no
C19 . C20 . C212 . 102.04(7)    yes
C19 . C20 . H205 . 108.9    no
C212 . C20 . H205 . 114.8    no
C19 . C20 . H206 . 112.1    no
C212 . C20 . H206 . 109.4    no
H205 . C20 . H206 . 109.5    no
C21 . C20 . C191 . 102.10(7)    yes
C21 . C20 . H201 . 113.2    no
C191 . C20 . H201 . 48.7    no
C21 . C20 . H202 . 111.3    no
C191 . C20 . H202 . 146.0    no
H201 . C20 . H202 . 109.5    no
C21 . C20 . H203 . 111.3    no
C191 . C20 . H203 . 110.5    no
H201 . C20 . H203 . 133.9    no
H202 . C20 . H203 . 63.0    no
C21 . C20 . H204 . 111.5    no
C191 . C20 . H204 . 111.9    no
H201 . C20 . H204 . 63.7    no
H202 . C20 . H204 . 50.2    no
H203 . C20 . H204 . 109.5    no
C191 . C20 . C212 . 90.6(7)    yes
C191 . C20 . H201 . 48.7    no
C212 . C20 . H201 . 101.8    no
C191 . C20 . H202 . 146.0    no
C212 . C20 . H202 . 121.9    no
H201 . C20 . H202 . 109.5    no
C191 . C20 . H203 . 110.5    no
C212 . C20 . H203 . 121.0    no
H201 . C20 . H203 . 133.9    no
H202 . C20 . H203 . 63.0    no
C191 . C20 . H204 . 111.9    no
C212 . C20 . H204 . 112.0    no
H201 . C20 . H204 . 63.7    no
H202 . C20 . H204 . 50.2    no
H203 . C20 . H204 . 109.5    no
C21 . C20 . C191 . 102.10(7)    yes
C21 . C20 . H205 . 125.6    no
C191 . C20 . H205 . 56.8    no
C21 . C20 . H206 . 98.1    no
C191 . C20 . H206 . 159.7    no
H205 . C20 . H206 . 109.5    no
C21 . C20 . H203 . 111.3    no
C191 . C20 . H203 . 110.5    no
H205 . C20 . H203 . 123.0    no
H206 . C20 . H203 . 62.4    no
C21 . C20 . H204 . 111.5    no
C191 . C20 . H204 . 111.9    no
H205 . C20 . H204 . 55.4    no
H206 . C20 . H204 . 58.3    no
H203 . C20 . H204 . 109.5    no
C191 . C20 . C212 . 90.6(7)    yes
C191 . C20 . H205 . 56.8    no
C212 . C20 . H205 . 114.8    no
C191 . C20 . H206 . 159.7    no
C212 . C20 . H206 . 109.4    no
H205 . C20 . H206 . 109.5    no
C191 . C20 . H203 . 110.5    no
C212 . C20 . H203 . 121.0    no
H205 . C20 . H203 . 123.0    no
H206 . C20 . H203 . 62.4    no
C191 . C20 . H204 . 111.9    no
C212 . C20 . H204 . 112.0    no
H205 . C20 . H204 . 55.4    no
H206 . C20 . H204 . 58.3    no
H203 . C20 . H204 . 109.5    no
C20 . C21 . C22 . 102.13(7)    yes
C20 . C21 . H211 . 108.4    no
C22 . C21 . H211 . 112.5    no
C20 . C21 . H212 . 107.4    no
C22 . C21 . H212 . 116.4    no
H211 . C21 . H212 . 109.5    no
C20 . C21 . C221 . 102.07(7)    yes
C20 . C21 . H213 . 113.3    no
C221 . C21 . H213 . 100.3    no
C20 . C21 . H214 . 105.7    no
C221 . C21 . H214 . 125.9    no
H213 . C21 . H214 . 109.5    no
C21 . C22 . O1 . 109.50(7)    yes
C21 . C22 . H221 . 105.3    no
O1 . C22 . H221 . 114.4    no
C21 . C22 . H222 . 105.6    no
O1 . C22 . H222 . 112.1    no
H221 . C22 . H222 . 109.5    no
C20 . C191 . O11 . 109.47(7)    yes
C20 . C191 . H1911 . 110.1    no
O11 . C191 . H1911 . 109.5    no
C20 . C191 . H1912 . 108.8    no
O11 . C191 . H1912 . 109.6    no
H1911 . C191 . H1912 . 109.5    no
C20 . C212 . C222 . 102.09(7)    yes
C20 . C212 . H2121 . 105.1    no
C222 . C212 . H2121 . 112.3    no
C20 . C212 . H2122 . 112.5    no
C222 . C212 . H2122 . 114.7    no
H2121 . C212 . H2122 . 109.5    no
C21 . C221 . O11 . 109.46(7)    yes
C21 . C221 . H2211 . 108.4    no
O11 . C221 . H2211 . 109.4    no
C21 . C221 . H2212 . 110.2    no
O11 . C221 . H2212 . 109.9    no
H2211 . C221 . H2212 . 109.5    no
C212 . C222 . O12 . 109.50(7)    yes
C212 . C222 . H2221 . 109.4    no
O12 . C222 . H2221 . 109.9    no
C212 . C222 . H2222 . 104.3    no
O12 . C222 . H2222 . 114.0    no
H2221 . C222 . H2222 . 109.5    no
C14 . B1 . N4 . 107.4(3)    yes
C14 . B1 . N2 . 114.4(2)    yes
N4 . B1 . N2 . 108.5(2)    yes
C14 . B1 . N2 3_565 114.4(2)    yes
N4 . B1 . N2 3_565 108.5(2)    yes
N2 . B1 . N2 3_565 103.5(3)    yes


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
 C8      Fe1     C1      N1        -148.6(3)     .       .       .       .   no
 C8      Fe1     C1      N2          48.0(2)     .       .       .       .   no
 C18     Fe1     C1      N1         -12.9(4)     .       .       .       .   no
 C18     Fe1     C1      N2      -176.26(19)     .       .       .       .   no
 C1      Fe1     C8      N3        135.19(8)     .       .       .       .   no
 C1      Fe1     C8      N4        -44.81(8)     .       .       .       .   no
 C18     Fe1     C8      N3             0.00     .       .       .       .   no
 C18     Fe1     C8      N4           180.00     .       .       .       .   no
 C2      N1      C1      Fe1       -161.3(3)     .       .       .       .   no
 C2      N1      C1      N2           3.0(3)     .       .       .       .   no
 C4      N1      C1      Fe1         16.5(5)     .       .       .       .   no
 C4      N1      C1      N2        -179.3(2)     .       .       .       .   no
 C1      N1      C2      C3          -1.5(4)     .       .       .       .   no
 C4      N1      C2      C3        -179.1(3)     .       .       .       .   no
 C1      N1      C4      C5          55.0(4)     .       .       .       .   no
 C1      N1      C4      C6         -65.1(4)     .       .       .       .   no
 C1      N1      C4      C7         175.4(3)     .       .       .       .   no
 C2      N1      C4      C5        -127.7(4)     .       .       .       .   no
 C2      N1      C4      C6         112.2(3)     .       .       .       .   no
 C2      N1      C4      C7          -7.2(4)     .       .       .       .   no
 C3      N2      C1      Fe1      165.32(19)     .       .       .       .   no
 C3      N2      C1      N1          -3.4(3)     .       .       .       .   no
 B1      N2      C1      Fe1         -4.5(3)     .       .       .       .   no
 B1      N2      C1      N1        -173.2(2)     .       .       .       .   no
 C1      N2      C3      C2           2.6(3)     .       .       .       .   no
 B1      N2      C3      C2         171.6(3)     .       .       .       .   no
 C1      N2      B1      N4         -51.6(3)     .       .       .       .   no
 C1      N2      B1      C14       -171.5(3)     .       .       .       .   no
 C3      N2      B1      N4         140.6(3)     .       .       .       .   no
 C3      N2      B1      C14         20.7(4)     .       .       .       .   no
 C9      N3      C8      Fe1          180.00     .       .       .       .   no
 C9      N3      C8      N4             0.00     .       .       .       .   no
 C11     N3      C8      Fe1            0.00     .       .       .       .   no
 C11     N3      C8      N4           180.00     .       .       .       .   no
 C8      N3      C9      C10            0.00     .       .       .       .   no
 C11     N3      C9      C10       180.00(1)     .       .       .       .   no
 C8      N3      C11     C12        -60.4(2)     .       .       .       .   no
 C8      N3      C11     C13          180.00     .       .       .       .   no
 C9      N3      C11     C12        119.6(2)     .       .       .       .   no
 C9      N3      C11     C13            0.00     .       .       .       .   no
 C10     N4      C8      Fe1       180.00(1)     .       .       .       .   no
 C10     N4      C8      N3             0.00     .       .       .       .   no
 B1      N4      C8      Fe1            0.00     .       .       .       .   no
 B1      N4      C8      N3           180.00     .       .       .       .   no
 C8      N4      C10     C9             0.00     .       .       .       .   no
 B1      N4      C10     C9        180.00(1)     .       .       .       .   no
 C8      N4      B1      N2        55.89(19)     .       .       .       .   no
 C8      N4      B1      C14          180.00     .       .       .       .   no
 C10     N4      B1      N2      -124.11(19)     .       .       .       .   no
 C10     N4      B1      C14            0.00     .       .       .       .   no
 N1      C2      C3      N2          -0.7(4)     .       .       .       .   no
 N3      C9      C10     N4             0.00     .       .       .       .   no
 B1      C14     C15     C16        173.6(3)     .       .       .       .   no
 C15     C14     B1      N2          35.9(5)     .       .       .       .   no
 C15     C14     B1      N4         -84.6(3)     .       .       .       .   no
 C14     C15     C16     C17         -0.9(6)     .       .       .       .   no
 C19     C20     C212    C222        21.9(9)     .       .       .       .   no
 C20     C212    C222    O12       -17.0(12)     .       .       .       .   no
 
# looking for ARCHIVE-HKL.CIF 
 
# end of ARCHIVE-HKL.CIF 

 
data_19124
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety         
 'C64 H92 B Fe Mo N10, 0.225(C4 H10 O), 0.775(C5 H12)' 
_chemical_formula_sum
 'C68.78 H103.55 B Fe Mo N10 O0.23' 
_chemical_formula_weight          1236.66

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B'  'B'   0.0013   0.0007
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mo'  'Mo'  -1.6832   0.6857
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    20.9751(8)
_cell_length_b                    16.3031(7)
_cell_length_c                    20.4833(6)
_cell_angle_alpha                 90
_cell_angle_beta                  106.2869(12)
_cell_angle_gamma                 90
_cell_volume                      6723.4(4)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used      9842
_cell_measurement_theta_min        2.36
_cell_measurement_theta_max       27.10
 
_exptl_crystal_description        plate
_exptl_crystal_colour             black
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.222          
_exptl_crystal_F_000              2644
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.120
_exptl_crystal_size_mid           0.110
_exptl_crystal_size_min           0.070
_exptl_absorpt_coefficient_mu     0.450
_shelx_estimated_absorpt_T_min    0.948
_shelx_estimated_absorpt_T_max    0.969
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6958       
_exptl_absorpt_correction_T_max   0.7358 
_exptl_absorpt_process_details    'SADABS, G. Sheldrick; 2018'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_details  
 '0.50 degree frames measured for 1 seconds each' 
_diffrn_detector_area_resol_mean  7.3910

_diffrn_reflns_number             333403
_diffrn_reflns_av_unetI/netI      0.0411
_diffrn_reflns_av_R_equivalents   0.1392
_diffrn_reflns_limit_h_min        -27
_diffrn_reflns_limit_h_max        27
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          2.356
_diffrn_reflns_theta_max          27.630
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.992
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.992
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.992
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              15536
_reflns_number_gt                 12280
_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       'BIS v6.2.9 (BrukerNano, 2018)'
_computing_cell_refinement       'SAINT V8.38A (BrukerNano, 2017)'
_computing_data_reduction        'SAINT V8.38A (BrukerNano, 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics     ?
_computing_publication_material  'APEX3 v2018.1-0 (BrukerNano, 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)+(0.0207P)²+8.5006P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      intrinsic
_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          15536
_refine_ls_number_parameters      799
_refine_ls_number_restraints      133
_refine_ls_R_factor_all           0.0606
_refine_ls_R_factor_gt            0.0411
_refine_ls_wR_factor_ref          0.0880
_refine_ls_wR_factor_gt           0.0787
_refine_ls_goodness_of_fit_ref    1.048
_refine_ls_restrained_S_all       1.045
_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
Mo1 Mo 0.20920(2) 0.59211(2) 0.77021(2) 0.01414(5) Uani 1 1 d . . . . .
Fe1 Fe 0.44357(2) 0.58682(2) 0.74381(2) 0.01311(7) Uani 1 1 d . . . . .
N1 N 0.57947(8) 0.51686(11) 0.77008(9) 0.0148(4) Uani 1 1 d . . . . .
N2 N 0.53375(9) 0.43252(11) 0.82525(9) 0.0167(4) Uani 1 1 d . . . . .
N3 N 0.53289(8) 0.59285(11) 0.65843(8) 0.0143(3) Uani 1 1 d . . . . .
N4 N 0.43771(8) 0.58596(11) 0.58159(8) 0.0148(3) Uani 1 1 d . . . . .
N5 N 0.57432(8) 0.66788(10) 0.77241(9) 0.0146(4) Uani 1 1 d . . . . .
N6 N 0.52419(9) 0.74409(11) 0.82897(9) 0.0167(4) Uani 1 1 d . . . . .
N7 N 0.22589(9) 0.55963(12) 0.86702(9) 0.0191(4) Uani 1 1 d D . . . .
N8 N 0.17979(9) 0.70667(11) 0.74644(9) 0.0175(4) Uani 1 1 d . . . . .
N9 N 0.16524(8) 0.50645(11) 0.70389(9) 0.0179(4) Uani 1 1 d . . . . .
N10 N 0.35366(9) 0.58402(11) 0.75240(9) 0.0178(4) Uani 1 1 d . . . . .
B1 B 0.58801(11) 0.59486(15) 0.72861(12) 0.0146(4) Uani 1 1 d . . . . .
C1 C 0.52053(10) 0.49917(12) 0.78379(10) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.62821(11) 0.46348(14) 0.80521(11) 0.0201(5) Uani 1 1 d . . . . .
H2 H 0.673533 0.463997 0.805348 0.024 Uiso 1 1 calc R U . . .
C3 C 0.59998(11) 0.41067(14) 0.83918(11) 0.0212(5) Uani 1 1 d . . . . .
H3 H 0.621395 0.366747 0.867366 0.025 Uiso 1 1 calc R U . . .
C4 C 0.48691(11) 0.39479(13) 0.85989(11) 0.0185(4) Uani 1 1 d . . . . .
C5 C 0.41836(11) 0.38822(15) 0.80961(12) 0.0266(5) Uani 1 1 d . . . . .
H5A H 0.402585 0.443056 0.793100 0.040 Uiso 1 1 calc R U . . .
H5B H 0.387544 0.363562 0.832166 0.040 Uiso 1 1 calc R U . . .
H5C H 0.420749 0.353798 0.771144 0.040 Uiso 1 1 calc R U . . .
C6 C 0.48594(12) 0.44939(15) 0.92003(12) 0.0251(5) Uani 1 1 d . . . . .
H6A H 0.468638 0.503626 0.903389 0.038 Uiso 1 1 calc R U . . .
H6B H 0.531159 0.454998 0.950147 0.038 Uiso 1 1 calc R U . . .
H6C H 0.457400 0.424632 0.945206 0.038 Uiso 1 1 calc R U . . .
C7 C 0.51137(13) 0.30876(14) 0.88499(12) 0.0278(5) Uani 1 1 d . . . . .
H7A H 0.517468 0.276307 0.846922 0.042 Uiso 1 1 calc R U . . .
H7B H 0.478517 0.281965 0.903692 0.042 Uiso 1 1 calc R U . . .
H7C H 0.553769 0.312978 0.920427 0.042 Uiso 1 1 calc R U . . .
C8 C 0.46624(10) 0.58811(13) 0.65044(10) 0.0147(4) Uani 1 1 d . . . . .
C9 C 0.54513(10) 0.59301(13) 0.59523(10) 0.0173(4) Uani 1 1 d . . . . .
H9 H 0.587499 0.596072 0.587142 0.021 Uiso 1 1 calc R U . . .
C10 C 0.48646(10) 0.58806(14) 0.54767(11) 0.0183(4) Uani 1 1 d . . . . .
H10 H 0.479557 0.586326 0.499826 0.022 Uiso 1 1 calc R U . . .
C11 C 0.36517(10) 0.57732(14) 0.54765(11) 0.0187(4) Uani 1 1 d . . . . .
C12 C 0.32756(12) 0.63602(17) 0.58044(13) 0.0317(6) Uani 1 1 d . . . . .
H12A H 0.342429 0.692235 0.576140 0.048 Uiso 1 1 calc R U . . .
H12B H 0.335999 0.622211 0.628679 0.048 Uiso 1 1 calc R U . . .
H12C H 0.279890 0.631650 0.557738 0.048 Uiso 1 1 calc R U . . .
C13 C 0.34550(12) 0.48858(16) 0.55518(15) 0.0348(6) Uani 1 1 d . . . . .
H13A H 0.354861 0.475017 0.603563 0.052 Uiso 1 1 calc R U . . .
H13B H 0.371030 0.452138 0.533910 0.052 Uiso 1 1 calc R U . . .
H13C H 0.297964 0.481520 0.532912 0.052 Uiso 1 1 calc R U . . .
C14 C 0.35062(12) 0.59753(18) 0.47234(11) 0.0309(6) Uani 1 1 d . . . . .
H14A H 0.366239 0.653132 0.467083 0.046 Uiso 1 1 calc R U . . .
H14B H 0.302669 0.594255 0.450788 0.046 Uiso 1 1 calc R U . . .
H14C H 0.373599 0.558208 0.450659 0.046 Uiso 1 1 calc R U . . .
C15 C 0.51341(10) 0.68330(12) 0.78171(10) 0.0148(4) Uani 1 1 d . . . . .
C16 C 0.62235(11) 0.71443(13) 0.81721(11) 0.0196(4) Uani 1 1 d . . . . .
H16 H 0.668785 0.712641 0.822440 0.024 Uiso 1 1 calc R U . . .
C17 C 0.59136(11) 0.76267(14) 0.85199(12) 0.0223(5) Uani 1 1 d . . . . .
H17 H 0.611540 0.801875 0.885786 0.027 Uiso 1 1 calc R U . . .
C18 C 0.47505(11) 0.78182(13) 0.86009(11) 0.0174(4) Uani 1 1 d . . . . .
C19 C 0.40477(11) 0.76982(15) 0.81413(12) 0.0243(5) Uani 1 1 d . . . . .
H19A H 0.401062 0.794432 0.769571 0.036 Uiso 1 1 calc R U . . .
H19B H 0.373102 0.796250 0.834662 0.036 Uiso 1 1 calc R U . . .
H19C H 0.394916 0.711050 0.808588 0.036 Uiso 1 1 calc R U . . .
C20 C 0.48370(12) 0.73982(14) 0.92882(11) 0.0236(5) Uani 1 1 d . . . . .
H20A H 0.476170 0.680735 0.921865 0.035 Uiso 1 1 calc R U . . .
H20B H 0.451599 0.762455 0.950729 0.035 Uiso 1 1 calc R U . . .
H20C H 0.528879 0.749354 0.957908 0.035 Uiso 1 1 calc R U . . .
C21 C 0.48914(12) 0.87370(14) 0.86811(12) 0.0233(5) Uani 1 1 d . . . . .
H21A H 0.492355 0.896388 0.824840 0.035 Uiso 1 1 calc R U . . .
H21B H 0.531107 0.882725 0.903311 0.035 Uiso 1 1 calc R U . . .
H21C H 0.453006 0.900964 0.881326 0.035 Uiso 1 1 calc R U . . .
C22 C 0.65855(10) 0.60191(14) 0.71183(11) 0.0181(4) Uani 1 1 d . . . . .
C23 C 0.69128(11) 0.53380(14) 0.69461(11) 0.0203(5) Uani 1 1 d . . . . .
H23 H 0.674023 0.480595 0.698031 0.024 Uiso 1 1 calc R U . . .
C24 C 0.74813(11) 0.54117(15) 0.67268(12) 0.0248(5) Uani 1 1 d . . . . .
H24 H 0.769083 0.493502 0.661748 0.030 Uiso 1 1 calc R U . . .
C25 C 0.77407(12) 0.61790(16) 0.66681(13) 0.0287(5) Uani 1 1 d . . . . .
H25 H 0.813317 0.623199 0.652681 0.034 Uiso 1 1 calc R U . . .
C26 C 0.74236(12) 0.68692(16) 0.68171(13) 0.0293(5) Uani 1 1 d . . . . .
H26 H 0.759632 0.739895 0.677459 0.035 Uiso 1 1 calc R U . . .
C27 C 0.68532(11) 0.67880(14) 0.70287(12) 0.0232(5) Uani 1 1 d . . . . .
H27 H 0.663570 0.726961 0.711612 0.028 Uiso 1 1 calc R U . . .
C28 C 0.16837(11) 0.52147(14) 0.87921(11) 0.0205(5) Uani 1 1 d . . . . .
C29 C 0.12281(11) 0.56761(16) 0.90180(12) 0.0255(5) Uani 1 1 d . . . . .
H29 H 0.128758 0.625251 0.906957 0.031 Uiso 1 1 calc R U . . .
C30 C 0.06852(12) 0.53074(17) 0.91702(13) 0.0311(6) Uani 1 1 d . . . . .
C31 C 0.05913(13) 0.44710(18) 0.90643(13) 0.0340(6) Uani 1 1 d . . . . .
H31 H 0.021904 0.421652 0.915792 0.041 Uiso 1 1 calc R U . . .
C32 C 0.10285(13) 0.39934(17) 0.88239(13) 0.0315(6) Uani 1 1 d . . . . .
C33 C 0.15758(12) 0.43729(15) 0.86957(12) 0.0253(5) Uani 1 1 d . . . . .
H33 H 0.188179 0.405251 0.853943 0.030 Uiso 1 1 calc R U . . .
C34 C 0.02350(15) 0.5812(2) 0.94719(16) 0.0478(8) Uani 1 1 d . . . . .
H34A H -0.020822 0.556378 0.935404 0.072 Uiso 1 1 calc R U . . .
H34B H 0.020414 0.637104 0.928996 0.072 Uiso 1 1 calc R U . . .
H34C H 0.041679 0.582866 0.996777 0.072 Uiso 1 1 calc R U . . .
C35 C 0.09005(17) 0.30893(19) 0.86927(17) 0.0527(9) Uani 1 1 d . . . . .
H35A H 0.124603 0.285601 0.851076 0.079 Uiso 1 1 calc R U . . .
H35B H 0.046511 0.301198 0.836281 0.079 Uiso 1 1 calc R U . . .
H35C H 0.090724 0.281271 0.911939 0.079 Uiso 1 1 calc R U . . .
C36 C 0.2855(7) 0.5575(12) 0.9278(6) 0.0249(16) Uani 0.546(18) 1 d D U P A 1
C37 C 0.3169(9) 0.4720(10) 0.9364(9) 0.046(2) Uani 0.546(18) 1 d D U P A 1
H37A H 0.284567 0.431734 0.943015 0.069 Uiso 0.546(18) 1 calc R U P A 1
H37B H 0.356073 0.471657 0.975982 0.069 Uiso 0.546(18) 1 calc R U P A 1
H37C H 0.330108 0.457793 0.895512 0.069 Uiso 0.546(18) 1 calc R U P A 1
C38 C 0.2661(8) 0.5805(9) 0.9924(7) 0.046(3) Uani 0.546(18) 1 d D U P A 1
H38A H 0.242855 0.633314 0.985536 0.069 Uiso 0.546(18) 1 calc R U P A 1
H38B H 0.306228 0.584772 1.030778 0.069 Uiso 0.546(18) 1 calc R U P A 1
H38C H 0.236859 0.538146 1.002030 0.069 Uiso 0.546(18) 1 calc R U P A 1
C39 C 0.3355(17) 0.6212(16) 0.919(2) 0.0380(14) Uani 0.546(18) 1 d D U P A 1
H39A H 0.351524 0.606587 0.880224 0.057 Uiso 0.546(18) 1 calc R U P A 1
H39B H 0.373096 0.622783 0.960503 0.057 Uiso 0.546(18) 1 calc R U P A 1
H39C H 0.314238 0.675188 0.911703 0.057 Uiso 0.546(18) 1 calc R U P A 1
C36D C 0.2824(8) 0.5700(14) 0.9304(8) 0.0249(16) Uani 0.454(18) 1 d D U P A 2
C37D C 0.3108(11) 0.4858(12) 0.9562(10) 0.046(2) Uani 0.454(18) 1 d D U P A 2
H37D H 0.275922 0.452123 0.966054 0.069 Uiso 0.454(18) 1 calc R U P A 2
H37E H 0.347404 0.492667 0.997817 0.069 Uiso 0.454(18) 1 calc R U P A 2
H37F H 0.327277 0.458850 0.921410 0.069 Uiso 0.454(18) 1 calc R U P A 2
C38D C 0.2612(10) 0.6143(11) 0.9870(9) 0.046(3) Uani 0.454(18) 1 d D U P A 2
H38D H 0.242040 0.667714 0.970357 0.069 Uiso 0.454(18) 1 calc R U P A 2
H38E H 0.300046 0.622223 1.026289 0.069 Uiso 0.454(18) 1 calc R U P A 2
H38F H 0.228043 0.581143 1.000501 0.069 Uiso 0.454(18) 1 calc R U P A 2
C39D C 0.337(2) 0.621(2) 0.914(2) 0.0380(14) Uani 0.454(18) 1 d D U P A 2
H39D H 0.356510 0.590261 0.883712 0.057 Uiso 0.454(18) 1 calc R U P A 2
H39E H 0.371287 0.633439 0.956600 0.057 Uiso 0.454(18) 1 calc R U P A 2
H39F H 0.317912 0.672403 0.892385 0.057 Uiso 0.454(18) 1 calc R U P A 2
C40 C 0.13566(11) 0.72918(13) 0.78633(11) 0.0191(4) Uani 1 1 d . . . . .
C41 C 0.06949(11) 0.70321(14) 0.76665(11) 0.0210(5) Uani 1 1 d . . . . .
H41 H 0.053615 0.671705 0.726335 0.025 Uiso 1 1 calc R U . . .
C42 C 0.02639(11) 0.72282(15) 0.80526(12) 0.0244(5) Uani 1 1 d . . . . .
C43 C 0.04935(11) 0.77176(15) 0.86251(12) 0.0249(5) Uani 1 1 d . . . . .
H43 H 0.019586 0.787726 0.887642 0.030 Uiso 1 1 calc R U . . .
C44 C 0.11525(12) 0.79795(15) 0.88387(12) 0.0254(5) Uani 1 1 d . . . . .
C45 C 0.15814(11) 0.77568(14) 0.84613(11) 0.0223(5) Uani 1 1 d . . . . .
H45 H 0.203359 0.792145 0.860984 0.027 Uiso 1 1 calc R U . . .
C46 C -0.04327(12) 0.68870(18) 0.78559(14) 0.0352(6) Uani 1 1 d . . . . .
H46A H -0.072657 0.726212 0.800887 0.053 Uiso 1 1 calc R U . . .
H46B H -0.043377 0.634997 0.807051 0.053 Uiso 1 1 calc R U . . .
H46C H -0.059034 0.682734 0.736044 0.053 Uiso 1 1 calc R U . . .
C47 C 0.13941(13) 0.84965(19) 0.94720(13) 0.0370(6) Uani 1 1 d . . . . .
H47A H 0.181210 0.876490 0.947166 0.056 Uiso 1 1 calc R U . . .
H47B H 0.146667 0.814595 0.987490 0.056 Uiso 1 1 calc R U . . .
H47C H 0.106042 0.891405 0.948036 0.056 Uiso 1 1 calc R U . . .
C48 C 0.18702(11) 0.76953(14) 0.69597(11) 0.0195(4) Uani 1 1 d . . . . .
C49 C 0.11875(12) 0.79167(15) 0.64764(12) 0.0269(5) Uani 1 1 d . . . . .
H49A H 0.096496 0.741644 0.626240 0.040 Uiso 1 1 calc R U . . .
H49B H 0.124660 0.829215 0.612425 0.040 Uiso 1 1 calc R U . . .
H49C H 0.091611 0.818251 0.673452 0.040 Uiso 1 1 calc R U . . .
C50 C 0.21946(12) 0.84761(15) 0.73142(13) 0.0279(5) Uani 1 1 d . . . . .
H50A H 0.262484 0.834042 0.763376 0.042 Uiso 1 1 calc R U . . .
H50B H 0.190630 0.872435 0.756242 0.042 Uiso 1 1 calc R U . . .
H50C H 0.226078 0.886446 0.697387 0.042 Uiso 1 1 calc R U . . .
C51 C 0.23050(12) 0.73339(15) 0.65501(12) 0.0267(5) Uani 1 1 d . . . . .
H51A H 0.275156 0.723316 0.685100 0.040 Uiso 1 1 calc R U . . .
H51B H 0.233164 0.771990 0.619193 0.040 Uiso 1 1 calc R U . . .
H51C H 0.211201 0.681584 0.634343 0.040 Uiso 1 1 calc R U . . .
C52 C 0.09487(10) 0.52266(13) 0.67836(11) 0.0188(4) Uani 1 1 d . . . . .
C53 C 0.05048(11) 0.49372(14) 0.71281(12) 0.0215(5) Uani 1 1 d . . . . .
H53 H 0.067028 0.463884 0.753933 0.026 Uiso 1 1 calc R U . . .
C54 C -0.01765(11) 0.50785(15) 0.68793(12) 0.0248(5) Uani 1 1 d . . . . .
C55 C -0.04089(11) 0.55200(15) 0.62786(12) 0.0274(5) Uani 1 1 d . . . . .
H55 H -0.087250 0.561439 0.610334 0.033 Uiso 1 1 calc R U . . .
C56 C 0.00192(11) 0.58280(15) 0.59263(11) 0.0242(5) Uani 1 1 d . . . . .
C57 C 0.06962(11) 0.56769(14) 0.61871(11) 0.0206(5) Uani 1 1 d . . . . .
H57 H 0.099401 0.588540 0.595345 0.025 Uiso 1 1 calc R U . . .
C58 C -0.06390(12) 0.47409(17) 0.72610(14) 0.0337(6) Uani 1 1 d . . . . .
H58A H -0.104353 0.507453 0.716065 0.051 Uiso 1 1 calc R U . . .
H58B H -0.041840 0.475576 0.775064 0.051 Uiso 1 1 calc R U . . .
H58C H -0.075514 0.417321 0.711927 0.051 Uiso 1 1 calc R U . . .
C59 C -0.02370(13) 0.63005(18) 0.52720(13) 0.0348(6) Uani 1 1 d . . . . .
H59A H 0.001042 0.681539 0.530071 0.052 Uiso 1 1 calc R U . . .
H59B H -0.070978 0.642104 0.519768 0.052 Uiso 1 1 calc R U . . .
H59C H -0.017828 0.597207 0.489229 0.052 Uiso 1 1 calc R U . . .
C60 C 0.18750(11) 0.43462(14) 0.67048(12) 0.0203(5) Uani 1 1 d . . . . .
C61 C 0.14008(12) 0.36198(15) 0.66654(13) 0.0283(5) Uani 1 1 d . . . . .
H61A H 0.137826 0.348038 0.712377 0.042 Uiso 1 1 calc R U . . .
H61B H 0.156412 0.314576 0.646574 0.042 Uiso 1 1 calc R U . . .
H61C H 0.095698 0.376914 0.638140 0.042 Uiso 1 1 calc R U . . .
C62 C 0.18990(14) 0.45709(16) 0.59844(13) 0.0325(6) Uani 1 1 d . . . . .
H62A H 0.217139 0.506349 0.600341 0.049 Uiso 1 1 calc R U . . .
H62B H 0.144764 0.467706 0.569682 0.049 Uiso 1 1 calc R U . . .
H62C H 0.209330 0.411562 0.579297 0.049 Uiso 1 1 calc R U . . .
C63 C 0.25623(12) 0.40768(16) 0.71230(14) 0.0325(6) Uani 1 1 d . . . . .
H63A H 0.256071 0.398913 0.759589 0.049 Uiso 1 1 calc R U . . .
H63B H 0.288679 0.450297 0.710609 0.049 Uiso 1 1 calc R U . . .
H63C H 0.268247 0.356461 0.693666 0.049 Uiso 1 1 calc R U . . .
C64 C 0.29896(10) 0.58757(13) 0.75917(10) 0.0155(4) Uani 1 1 d . . . . .
C65 C 0.7341(3) 0.7500(4) 1.0048(3) 0.0626(14) Uani 0.775(4) 1 d D . P B 1
H65A H 0.690345 0.724199 0.988258 0.094 Uiso 0.775(4) 1 calc R U P B 1
H65B H 0.728684 0.809454 1.008190 0.094 Uiso 0.775(4) 1 calc R U P B 1
H65C H 0.757156 0.727914 1.049669 0.094 Uiso 0.775(4) 1 calc R U P B 1
C66 C 0.7743(3) 0.7325(3) 0.9559(2) 0.0566(13) Uani 0.775(4) 1 d D . P B 1
H66A H 0.753105 0.761278 0.912672 0.068 Uiso 0.775(4) 1 calc R U P B 1
H66B H 0.818936 0.756778 0.974685 0.068 Uiso 0.775(4) 1 calc R U P B 1
C67 C 0.78291(18) 0.6454(3) 0.9399(2) 0.0438(9) Uani 0.775(4) 1 d D . P B 1
H67A H 0.738525 0.621191 0.919200 0.053 Uiso 0.775(4) 1 calc R U P B 1
H67B H 0.803002 0.615781 0.982932 0.053 Uiso 0.775(4) 1 calc R U P B 1
C68 C 0.8258(3) 0.6310(4) 0.8920(3) 0.0505(16) Uani 0.775(4) 1 d D . P B 1
H68A H 0.805505 0.659394 0.848377 0.061 Uiso 0.775(4) 1 calc R U P B 1
H68B H 0.870235 0.655315 0.912154 0.061 Uiso 0.775(4) 1 calc R U P B 1
C69 C 0.8338(4) 0.5416(4) 0.8781(4) 0.0605(15) Uani 0.775(4) 1 d D . P B 1
H69A H 0.857851 0.514114 0.920428 0.091 Uiso 0.775(4) 1 calc R U P B 1
H69B H 0.858774 0.535912 0.844520 0.091 Uiso 0.775(4) 1 calc R U P B 1
H69C H 0.789871 0.516403 0.860457 0.091 Uiso 0.775(4) 1 calc R U P B 1
C65D C 0.7441(13) 0.7303(17) 0.9860(12) 0.0626(14) Uani 0.225(4) 1 d D . P B 2
H65D H 0.734786 0.787458 0.971674 0.094 Uiso 0.225(4) 1 calc R U P B 2
H65E H 0.751389 0.726280 1.035322 0.094 Uiso 0.225(4) 1 calc R U P B 2
H65F H 0.706250 0.695844 0.962787 0.094 Uiso 0.225(4) 1 calc R U P B 2
C66D C 0.8019(8) 0.7033(12) 0.9691(8) 0.0566(13) Uani 0.225(4) 1 d D . P B 2
H66C H 0.823886 0.658363 0.999708 0.068 Uiso 0.225(4) 1 calc R U P B 2
H66D H 0.833812 0.748925 0.972817 0.068 Uiso 0.225(4) 1 calc R U P B 2
O67D O 0.7788(4) 0.6747(6) 0.9000(4) 0.0438(9) Uani 0.225(4) 1 d D . P B 2
C68D C 0.8186(14) 0.6181(16) 0.8713(14) 0.0505(16) Uani 0.225(4) 1 d D . P B 2
H68C H 0.797689 0.613586 0.821744 0.061 Uiso 0.225(4) 1 calc R U P B 2
H68D H 0.863367 0.642034 0.878052 0.061 Uiso 0.225(4) 1 calc R U P B 2
C69D C 0.8255(16) 0.5398(16) 0.8993(15) 0.0605(15) Uani 0.225(4) 1 d D . P B 2
H69D H 0.845875 0.543444 0.948520 0.091 Uiso 0.225(4) 1 calc R U P B 2
H69E H 0.853820 0.506775 0.878751 0.091 Uiso 0.225(4) 1 calc R U P B 2
H69F H 0.781702 0.514013 0.890383 0.091 Uiso 0.225(4) 1 calc R U P B 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Mo1 C64 1.960(2) . ?
Mo1 N8 1.9843(18) . ?
Mo1 N9 1.9857(18) . ?
Mo1 N7 1.9865(18) . ?
Fe1 N10 1.9431(17) . ?
Fe1 C8 2.096(2) . ?
Fe1 C1 2.139(2) . ?
Fe1 C15 2.141(2) . ?
N1 C1 1.373(3) . ?
N1 C2 1.381(3) . ?
N1 B1 1.567(3) . ?
N2 C1 1.359(3) . ?
N2 C3 1.384(3) . ?
N2 C4 1.496(3) . ?
N3 C8 1.363(2) . ?
N3 C9 1.388(3) . ?
N3 B1 1.572(3) . ?
N4 C8 1.369(3) . ?
N4 C10 1.389(3) . ?
N4 C11 1.492(3) . ?
N5 C15 1.367(3) . ?
N5 C16 1.384(3) . ?
N5 B1 1.565(3) . ?
N6 C15 1.359(3) . ?
N6 C17 1.388(3) . ?
N6 C18 1.488(3) . ?
N7 C28 1.440(3) . ?
N7 C36 1.498(9) . ?
N7 C36D 1.501(11) . ?
N8 C40 1.443(3) . ?
N8 C48 1.493(3) . ?
N9 C52 1.445(3) . ?
N9 C60 1.496(3) . ?
N10 C64 1.195(3) . ?
B1 C22 1.614(3) . ?
C2 C3 1.344(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.519(3) . ?
C4 C6 1.525(3) . ?
C4 C7 1.532(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C10 1.341(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.512(3) . ?
C11 C14 1.522(3) . ?
C11 C13 1.524(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C17 1.345(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.523(3) . ?
C18 C21 1.527(3) . ?
C18 C20 1.530(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.402(3) . ?
C22 C27 1.407(3) . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.393(3) . ?
C28 C33 1.396(3) . ?
C29 C30 1.398(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(4) . ?
C30 C34 1.509(4) . ?
C31 C32 1.394(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(3) . ?
C32 C35 1.509(4) . ?
C33 H33 0.9500 . ?
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 C39 1.521(10) . ?
C36 C37 1.530(10) . ?
C36 C38 1.535(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C36D C39D 1.523(11) . ?
C36D C37D 1.530(11) . ?
C36D C38D 1.533(11) . ?
C37D H37D 0.9800 . ?
C37D H37E 0.9800 . ?
C37D H37F 0.9800 . ?
C38D H38D 0.9800 . ?
C38D H38E 0.9800 . ?
C38D H38F 0.9800 . ?
C39D H39D 0.9800 . ?
C39D H39E 0.9800 . ?
C39D H39F 0.9800 . ?
C40 C41 1.398(3) . ?
C40 C45 1.405(3) . ?
C41 C42 1.395(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(3) . ?
C42 C46 1.509(3) . ?
C43 C44 1.395(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(3) . ?
C44 C47 1.510(3) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C51 1.520(3) . ?
C48 C50 1.528(3) . ?
C48 C49 1.538(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C57 1.396(3) . ?
C52 C53 1.399(3) . ?
C53 C54 1.395(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(3) . ?
C54 C58 1.510(3) . ?
C55 C56 1.394(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.392(3) . ?
C56 C59 1.508(3) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C63 1.521(3) . ?
C60 C61 1.534(3) . ?
C60 C62 1.535(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C65 C66 1.506(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.480(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.524(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.503(8) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C65D C66D 1.42(3) . ?
C65D H65D 0.9800 . ?
C65D H65E 0.9800 . ?
C65D H65F 0.9800 . ?
C66D O67D 1.437(18) . ?
C66D H66C 0.9900 . ?
C66D H66D 0.9900 . ?
O67D C68D 1.47(2) . ?
C68D C69D 1.39(3) . ?
C68D H68C 0.9900 . ?
C68D H68D 0.9900 . ?
C69D H69D 0.9800 . ?
C69D H69E 0.9800 . ?
C69D H69F 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
C64 Mo1 N8 104.46(8) . . ?
C64 Mo1 N9 99.87(8) . . ?
N8 Mo1 N9 116.19(7) . . ?
C64 Mo1 N7 101.48(8) . . ?
N8 Mo1 N7 116.84(8) . . ?
N9 Mo1 N7 114.42(8) . . ?
N10 Fe1 C8 123.86(8) . . ?
N10 Fe1 C1 126.65(8) . . ?
C8 Fe1 C1 90.92(8) . . ?
N10 Fe1 C15 124.54(8) . . ?
C8 Fe1 C15 90.93(8) . . ?
C1 Fe1 C15 89.19(8) . . ?
C1 N1 C2 109.78(17) . . ?
C1 N1 B1 121.84(16) . . ?
C2 N1 B1 127.83(17) . . ?
C1 N2 C3 110.59(18) . . ?
C1 N2 C4 125.39(18) . . ?
C3 N2 C4 123.44(18) . . ?
C8 N3 C9 109.85(17) . . ?
C8 N3 B1 125.26(16) . . ?
C9 N3 B1 124.86(17) . . ?
C8 N4 C10 110.14(17) . . ?
C8 N4 C11 125.20(17) . . ?
C10 N4 C11 124.56(17) . . ?
C15 N5 C16 109.99(17) . . ?
C15 N5 B1 123.28(17) . . ?
C16 N5 B1 125.52(17) . . ?
C15 N6 C17 110.56(17) . . ?
C15 N6 C18 127.55(18) . . ?
C17 N6 C18 121.55(18) . . ?
C28 N7 C36 113.0(8) . . ?
C28 N7 C36D 113.3(9) . . ?
C28 N7 Mo1 111.50(13) . . ?
C36 N7 Mo1 135.2(8) . . ?
C36D N7 Mo1 135.1(10) . . ?
C40 N8 C48 115.04(17) . . ?
C40 N8 Mo1 107.76(13) . . ?
C48 N8 Mo1 136.96(14) . . ?
C52 N9 C60 113.31(17) . . ?
C52 N9 Mo1 110.50(13) . . ?
C60 N9 Mo1 135.97(13) . . ?
C64 N10 Fe1 175.65(18) . . ?
N5 B1 N1 103.84(16) . . ?
N5 B1 N3 109.51(16) . . ?
N1 B1 N3 108.19(16) . . ?
N5 B1 C22 113.23(17) . . ?
N1 B1 C22 115.09(17) . . ?
N3 B1 C22 106.84(16) . . ?
N2 C1 N1 104.96(17) . . ?
N2 C1 Fe1 140.63(15) . . ?
N1 C1 Fe1 114.04(14) . . ?
C3 C2 N1 107.71(19) . . ?
C3 C2 H2 126.1 . . ?
N1 C2 H2 126.1 . . ?
C2 C3 N2 106.90(19) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
N2 C4 C5 109.27(17) . . ?
N2 C4 C6 107.61(17) . . ?
C5 C4 C6 111.37(19) . . ?
N2 C4 C7 109.45(18) . . ?
C5 C4 C7 109.09(19) . . ?
C6 C4 C7 110.02(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 N4 105.21(17) . . ?
N3 C8 Fe1 112.23(13) . . ?
N4 C8 Fe1 142.56(15) . . ?
C10 C9 N3 107.79(18) . . ?
C10 C9 H9 126.1 . . ?
N3 C9 H9 126.1 . . ?
C9 C10 N4 107.00(18) . . ?
C9 C10 H10 126.5 . . ?
N4 C10 H10 126.5 . . ?
N4 C11 C12 108.92(18) . . ?
N4 C11 C14 109.88(17) . . ?
C12 C11 C14 109.4(2) . . ?
N4 C11 C13 108.19(18) . . ?
C12 C11 C13 111.5(2) . . ?
C14 C11 C13 109.0(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 N5 104.96(17) . . ?
N6 C15 Fe1 138.94(15) . . ?
N5 C15 Fe1 112.67(14) . . ?
C17 C16 N5 107.58(19) . . ?
C17 C16 H16 126.2 . . ?
N5 C16 H16 126.2 . . ?
C16 C17 N6 106.73(19) . . ?
C16 C17 H17 126.6 . . ?
N6 C17 H17 126.6 . . ?
N6 C18 C19 110.41(17) . . ?
N6 C18 C21 108.37(17) . . ?
C19 C18 C21 108.49(19) . . ?
N6 C18 C20 106.94(17) . . ?
C19 C18 C20 110.84(19) . . ?
C21 C18 C20 111.76(18) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 115.6(2) . . ?
C23 C22 B1 122.7(2) . . ?
C27 C22 B1 120.97(19) . . ?
C24 C23 C22 122.5(2) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.4(2) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 122.4(2) . . ?
C26 C27 H27 118.8 . . ?
C22 C27 H27 118.8 . . ?
C29 C28 C33 118.6(2) . . ?
C29 C28 N7 120.7(2) . . ?
C33 C28 N7 120.7(2) . . ?
C28 C29 C30 121.3(2) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 118.5(2) . . ?
C31 C30 C34 121.5(2) . . ?
C29 C30 C34 120.0(3) . . ?
C30 C31 C32 121.7(2) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C33 C32 C31 118.5(2) . . ?
C33 C32 C35 121.0(3) . . ?
C31 C32 C35 120.5(2) . . ?
C32 C33 C28 121.3(2) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N7 C36 C39 109(2) . . ?
N7 C36 C37 110.4(12) . . ?
C39 C36 C37 110.3(11) . . ?
N7 C36 C38 110.5(11) . . ?
C39 C36 C38 106.8(12) . . ?
C37 C36 C38 109.5(9) . . ?
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 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N7 C36D C39D 109(3) . . ?
N7 C36D C37D 109.6(15) . . ?
C39D C36D C37D 108.8(14) . . ?
N7 C36D C38D 112.4(14) . . ?
C39D C36D C38D 107.4(14) . . ?
C37D C36D C38D 109.1(11) . . ?
C36D C37D H37D 109.5 . . ?
C36D C37D H37E 109.5 . . ?
H37D C37D H37E 109.5 . . ?
C36D C37D H37F 109.5 . . ?
H37D C37D H37F 109.5 . . ?
H37E C37D H37F 109.5 . . ?
C36D C38D H38D 109.5 . . ?
C36D C38D H38E 109.5 . . ?
H38D C38D H38E 109.5 . . ?
C36D C38D H38F 109.5 . . ?
H38D C38D H38F 109.5 . . ?
H38E C38D H38F 109.5 . . ?
C36D C39D H39D 109.5 . . ?
C36D C39D H39E 109.5 . . ?
H39D C39D H39E 109.5 . . ?
C36D C39D H39F 109.5 . . ?
H39D C39D H39F 109.5 . . ?
H39E C39D H39F 109.5 . . ?
C41 C40 C45 118.6(2) . . ?
C41 C40 N8 120.15(19) . . ?
C45 C40 N8 121.27(19) . . ?
C42 C41 C40 121.1(2) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 119.0(2) . . ?
C43 C42 C46 121.2(2) . . ?
C41 C42 C46 119.8(2) . . ?
C42 C43 C44 121.3(2) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 119.0(2) . . ?
C45 C44 C47 120.7(2) . . ?
C43 C44 C47 120.3(2) . . ?
C44 C45 C40 121.0(2) . . ?
C44 C45 H45 119.5 . . ?
C40 C45 H45 119.5 . . ?
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 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N8 C48 C51 108.01(17) . . ?
N8 C48 C50 111.16(18) . . ?
C51 C48 C50 109.21(19) . . ?
N8 C48 C49 110.47(18) . . ?
C51 C48 C49 109.26(19) . . ?
C50 C48 C49 108.70(19) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 C53 118.4(2) . . ?
C57 C52 N9 120.74(19) . . ?
C53 C52 N9 120.8(2) . . ?
C54 C53 C52 121.2(2) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C55 C54 C53 118.5(2) . . ?
C55 C54 C58 122.0(2) . . ?
C53 C54 C58 119.4(2) . . ?
C54 C55 C56 121.9(2) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C57 C56 C55 118.3(2) . . ?
C57 C56 C59 120.2(2) . . ?
C55 C56 C59 121.6(2) . . ?
C56 C57 C52 121.7(2) . . ?
C56 C57 H57 119.2 . . ?
C52 C57 H57 119.2 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N9 C60 C63 109.67(18) . . ?
N9 C60 C61 110.34(18) . . ?
C63 C60 C61 107.8(2) . . ?
N9 C60 C62 110.59(19) . . ?
C63 C60 C62 109.2(2) . . ?
C61 C60 C62 109.2(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N10 C64 Mo1 179.38(19) . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C65 117.1(4) . . ?
C67 C66 H66A 108.0 . . ?
C65 C66 H66A 108.0 . . ?
C67 C66 H66B 108.0 . . ?
C65 C66 H66B 108.0 . . ?
H66A C66 H66B 107.3 . . ?
C66 C67 C68 114.9(4) . . ?
C66 C67 H67A 108.5 . . ?
C68 C67 H67A 108.5 . . ?
C66 C67 H67B 108.5 . . ?
C68 C67 H67B 108.5 . . ?
H67A C67 H67B 107.5 . . ?
C69 C68 C67 112.8(5) . . ?
C69 C68 H68A 109.0 . . ?
C67 C68 H68A 109.0 . . ?
C69 C68 H68B 109.0 . . ?
C67 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66D C65D H65D 109.5 . . ?
C66D C65D H65E 109.5 . . ?
H65D C65D H65E 109.5 . . ?
C66D C65D H65F 109.5 . . ?
H65D C65D H65F 109.5 . . ?
H65E C65D H65F 109.5 . . ?
C65D C66D O67D 105.4(14) . . ?
C65D C66D H66C 110.7 . . ?
O67D C66D H66C 110.7 . . ?
C65D C66D H66D 110.7 . . ?
O67D C66D H66D 110.7 . . ?
H66C C66D H66D 108.8 . . ?
C66D O67D C68D 121.6(14) . . ?
C69D C68D O67D 115(2) . . ?
C69D C68D H68C 108.6 . . ?
O67D C68D H68C 108.6 . . ?
C69D C68D H68D 108.6 . . ?
O67D C68D H68D 108.6 . . ?
H68C C68D H68D 107.6 . . ?
C68D C69D H69D 109.5 . . ?
C68D C69D H69E 109.5 . . ?
H69D C69D H69E 109.5 . . ?
C68D C69D H69F 109.5 . . ?
H69D C69D H69F 109.5 . . ?
H69E C69D H69F 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
C15 N5 B1 N1 -67.5(2) . . . . ?
C16 N5 B1 N1 98.7(2) . . . . ?
C15 N5 B1 N3 47.9(3) . . . . ?
C16 N5 B1 N3 -145.95(19) . . . . ?
C15 N5 B1 C22 167.00(18) . . . . ?
C16 N5 B1 C22 -26.8(3) . . . . ?
C1 N1 B1 N5 60.7(2) . . . . ?
C2 N1 B1 N5 -110.0(2) . . . . ?
C1 N1 B1 N3 -55.6(2) . . . . ?
C2 N1 B1 N3 133.7(2) . . . . ?
C1 N1 B1 C22 -175.03(18) . . . . ?
C2 N1 B1 C22 14.4(3) . . . . ?
C8 N3 B1 N5 -56.2(3) . . . . ?
C9 N3 B1 N5 125.9(2) . . . . ?
C8 N3 B1 N1 56.3(3) . . . . ?
C9 N3 B1 N1 -121.5(2) . . . . ?
C8 N3 B1 C22 -179.23(19) . . . . ?
C9 N3 B1 C22 2.9(3) . . . . ?
C3 N2 C1 N1 2.1(2) . . . . ?
C4 N2 C1 N1 173.56(18) . . . . ?
C3 N2 C1 Fe1 -170.06(19) . . . . ?
C4 N2 C1 Fe1 1.4(4) . . . . ?
C2 N1 C1 N2 -2.5(2) . . . . ?
B1 N1 C1 N2 -174.59(17) . . . . ?
C2 N1 C1 Fe1 172.09(14) . . . . ?
B1 N1 C1 Fe1 0.0(2) . . . . ?
C1 N1 C2 C3 2.0(2) . . . . ?
B1 N1 C2 C3 173.5(2) . . . . ?
N1 C2 C3 N2 -0.6(2) . . . . ?
C1 N2 C3 C2 -0.9(3) . . . . ?
C4 N2 C3 C2 -172.61(19) . . . . ?
C1 N2 C4 C5 44.7(3) . . . . ?
C3 N2 C4 C5 -144.8(2) . . . . ?
C1 N2 C4 C6 -76.3(2) . . . . ?
C3 N2 C4 C6 94.1(2) . . . . ?
C1 N2 C4 C7 164.14(19) . . . . ?
C3 N2 C4 C7 -25.4(3) . . . . ?
C9 N3 C8 N4 -0.4(2) . . . . ?
B1 N3 C8 N4 -178.53(18) . . . . ?
C9 N3 C8 Fe1 179.64(14) . . . . ?
B1 N3 C8 Fe1 1.5(2) . . . . ?
C10 N4 C8 N3 0.9(2) . . . . ?
C11 N4 C8 N3 177.37(18) . . . . ?
C10 N4 C8 Fe1 -179.2(2) . . . . ?
C11 N4 C8 Fe1 -2.7(4) . . . . ?
C8 N3 C9 C10 -0.2(2) . . . . ?
B1 N3 C9 C10 177.87(19) . . . . ?
N3 C9 C10 N4 0.8(2) . . . . ?
C8 N4 C10 C9 -1.1(2) . . . . ?
C11 N4 C10 C9 -177.56(19) . . . . ?
C8 N4 C11 C12 46.8(3) . . . . ?
C10 N4 C11 C12 -137.2(2) . . . . ?
C8 N4 C11 C14 166.6(2) . . . . ?
C10 N4 C11 C14 -17.4(3) . . . . ?
C8 N4 C11 C13 -74.5(3) . . . . ?
C10 N4 C11 C13 101.4(2) . . . . ?
C17 N6 C15 N5 -3.7(2) . . . . ?
C18 N6 C15 N5 -177.08(18) . . . . ?
C17 N6 C15 Fe1 152.33(19) . . . . ?
C18 N6 C15 Fe1 -21.0(3) . . . . ?
C16 N5 C15 N6 4.4(2) . . . . ?
B1 N5 C15 N6 172.47(17) . . . . ?
C16 N5 C15 Fe1 -158.81(14) . . . . ?
B1 N5 C15 Fe1 9.2(2) . . . . ?
C15 N5 C16 C17 -3.5(3) . . . . ?
B1 N5 C16 C17 -171.23(19) . . . . ?
N5 C16 C17 N6 1.1(3) . . . . ?
C15 N6 C17 C16 1.7(3) . . . . ?
C18 N6 C17 C16 175.50(19) . . . . ?
C15 N6 C18 C19 -22.7(3) . . . . ?
C17 N6 C18 C19 164.6(2) . . . . ?
C15 N6 C18 C21 -141.4(2) . . . . ?
C17 N6 C18 C21 45.9(3) . . . . ?
C15 N6 C18 C20 97.9(2) . . . . ?
C17 N6 C18 C20 -74.7(2) . . . . ?
N5 B1 C22 C23 157.68(19) . . . . ?
N1 B1 C22 C23 38.5(3) . . . . ?
N3 B1 C22 C23 -81.7(2) . . . . ?
N5 B1 C22 C27 -32.9(3) . . . . ?
N1 B1 C22 C27 -152.1(2) . . . . ?
N3 B1 C22 C27 87.8(2) . . . . ?
C27 C22 C23 C24 2.5(3) . . . . ?
B1 C22 C23 C24 172.5(2) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C26 -1.2(4) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C25 C26 C27 C22 1.8(4) . . . . ?
C23 C22 C27 C26 -3.2(3) . . . . ?
B1 C22 C27 C26 -173.3(2) . . . . ?
C36 N7 C28 C29 92.0(7) . . . . ?
C36D N7 C28 C29 82.7(9) . . . . ?
Mo1 N7 C28 C29 -94.0(2) . . . . ?
C36 N7 C28 C33 -87.1(7) . . . . ?
C36D N7 C28 C33 -96.4(9) . . . . ?
Mo1 N7 C28 C33 87.0(2) . . . . ?
C33 C28 C29 C30 2.3(3) . . . . ?
N7 C28 C29 C30 -176.8(2) . . . . ?
C28 C29 C30 C31 -2.7(4) . . . . ?
C28 C29 C30 C34 174.6(2) . . . . ?
C29 C30 C31 C32 1.2(4) . . . . ?
C34 C30 C31 C32 -176.1(3) . . . . ?
C30 C31 C32 C33 0.7(4) . . . . ?
C30 C31 C32 C35 -178.0(3) . . . . ?
C31 C32 C33 C28 -1.1(4) . . . . ?
C35 C32 C33 C28 177.6(2) . . . . ?
C29 C28 C33 C32 -0.3(3) . . . . ?
N7 C28 C33 C32 178.8(2) . . . . ?
C28 N7 C36 C39 -161.6(11) . . . . ?
Mo1 N7 C36 C39 26.3(15) . . . . ?
C28 N7 C36 C37 77.0(12) . . . . ?
Mo1 N7 C36 C37 -95.1(13) . . . . ?
C28 N7 C36 C38 -44.3(13) . . . . ?
Mo1 N7 C36 C38 143.6(8) . . . . ?
C28 N7 C36D C39D -172.2(13) . . . . ?
Mo1 N7 C36D C39D 3.4(18) . . . . ?
C28 N7 C36D C37D 68.6(14) . . . . ?
Mo1 N7 C36D C37D -115.9(13) . . . . ?
C28 N7 C36D C38D -52.9(17) . . . . ?
Mo1 N7 C36D C38D 122.7(13) . . . . ?
C48 N8 C40 C41 95.9(2) . . . . ?
Mo1 N8 C40 C41 -79.3(2) . . . . ?
C48 N8 C40 C45 -85.5(2) . . . . ?
Mo1 N8 C40 C45 99.2(2) . . . . ?
C45 C40 C41 C42 0.0(3) . . . . ?
N8 C40 C41 C42 178.6(2) . . . . ?
C40 C41 C42 C43 2.7(4) . . . . ?
C40 C41 C42 C46 -175.5(2) . . . . ?
C41 C42 C43 C44 -3.3(4) . . . . ?
C46 C42 C43 C44 174.8(2) . . . . ?
C42 C43 C44 C45 1.2(4) . . . . ?
C42 C43 C44 C47 -178.7(2) . . . . ?
C43 C44 C45 C40 1.6(4) . . . . ?
C47 C44 C45 C40 -178.5(2) . . . . ?
C41 C40 C45 C44 -2.2(3) . . . . ?
N8 C40 C45 C44 179.2(2) . . . . ?
C40 N8 C48 C51 -175.63(19) . . . . ?
Mo1 N8 C48 C51 -2.2(3) . . . . ?
C40 N8 C48 C50 64.6(2) . . . . ?
Mo1 N8 C48 C50 -122.0(2) . . . . ?
C40 N8 C48 C49 -56.2(2) . . . . ?
Mo1 N8 C48 C49 117.2(2) . . . . ?
C60 N9 C52 C57 -82.7(2) . . . . ?
Mo1 N9 C52 C57 92.8(2) . . . . ?
C60 N9 C52 C53 97.4(2) . . . . ?
Mo1 N9 C52 C53 -87.1(2) . . . . ?
C57 C52 C53 C54 1.2(3) . . . . ?
N9 C52 C53 C54 -178.9(2) . . . . ?
C52 C53 C54 C55 -0.3(3) . . . . ?
C52 C53 C54 C58 178.8(2) . . . . ?
C53 C54 C55 C56 -0.6(4) . . . . ?
C58 C54 C55 C56 -179.7(2) . . . . ?
C54 C55 C56 C57 0.6(4) . . . . ?
C54 C55 C56 C59 179.5(2) . . . . ?
C55 C56 C57 C52 0.3(3) . . . . ?
C59 C56 C57 C52 -178.6(2) . . . . ?
C53 C52 C57 C56 -1.2(3) . . . . ?
N9 C52 C57 C56 178.9(2) . . . . ?
C52 N9 C60 C63 -164.7(2) . . . . ?
Mo1 N9 C60 C63 21.4(3) . . . . ?
C52 N9 C60 C61 -46.1(2) . . . . ?
Mo1 N9 C60 C61 139.95(18) . . . . ?
C52 N9 C60 C62 74.8(2) . . . . ?
Mo1 N9 C60 C62 -99.1(2) . . . . ?
C65 C66 C67 C68 -178.1(5) . . . . ?
C66 C67 C68 C69 179.2(5) . . . . ?
C65D C66D O67D C68D -160(2) . . . . ?
C66D O67D C68D C69D 68(3) . . . . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag
C5 H5A N10  0.98 2.56 3.537(3) 175.8 . yes
C12 H12B N10  0.98 2.53 3.513(3) 177.9 . yes
C16 H16 O67D^b  0.95 2.49 3.309(9) 145.0 . yes
C19 H19C N10  0.98 2.41 3.341(3) 158.7 . yes
C39 H39A N10  0.98 2.66 3.60(3) 160.5 . yes
C39D H39D N10  0.98 2.68 3.49(4) 140.2 . yes
C63 H63B N10  0.98 2.59 3.489(3) 153.2 . yes
 
_refine_diff_density_max    0.608
_refine_diff_density_min   -0.638
_refine_diff_density_rms    0.071



