# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

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

data_b
_audit_block_doi                 10.5517/ccdc.csd.cc203w67
_database_code_depnum_ccdc_archive 'CCDC 1850768'
_audit_update_record             
;
2019-01-04 deposited with the CCDC.
2019-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H66 F12 Mn N17 O3 P2 Ru2'
_chemical_formula_weight         1728.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.906(5)
_cell_length_b                   28.346(10)
_cell_length_c                   22.673(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.952(10)
_cell_angle_gamma                90
_cell_volume                     7596(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    22058
_cell_measurement_theta_min      2.1635
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             3496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.685
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7134
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  MoKα
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            51804
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.041
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             13308
_reflns_number_gt                10822
_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       'CrystalClear (Rigaku Inc., 2016/4)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2016/4)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2016/4)'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1051P)²+35.6527P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13308
_refine_ls_number_parameters     1093
_refine_ls_number_restraints     439
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2297
_refine_ls_wR_factor_gt          0.2166
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.115
_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
RU1 Ru 0.42589(4) 0.63132(2) 0.50805(3) 0.03357(17) Uani 1 1 d . . . . .
RU2 Ru 1.08324(4) 0.87087(2) 0.51910(3) 0.03345(17) Uani 1 1 d . . . . .
MN1 Mn 0.76190(8) 0.75083(3) 0.55251(5) 0.0333(2) Uani 1 1 d . . . . .
C1 C 0.5250(5) 0.6868(2) 0.5277(3) 0.0326(14) Uani 1 1 d . . . . .
C2 C 0.5117(6) 0.6184(2) 0.4391(4) 0.0441(17) Uani 1 1 d . . . . .
C3 C 0.2291(6) 0.5612(3) 0.4709(4) 0.0455(18) Uani 1 1 d . . . . .
H3A H 0.198057 0.585365 0.446251 0.055 Uiso 1 1 d R U . . .
C4 C 0.1670(7) 0.5200(3) 0.4748(4) 0.053(2) Uani 1 1 d . . . . .
H4A H 0.096406 0.516441 0.452746 0.064 Uiso 1 1 calc R U . . .
C5 C 0.2129(7) 0.4841(3) 0.5124(5) 0.062(2) Uani 1 1 d . . . . .
H5A H 0.173273 0.456215 0.516407 0.075 Uiso 1 1 calc R U . . .
C6 C 0.3171(7) 0.4909(3) 0.5430(4) 0.052(2) Uani 1 1 d . . . . .
H6A H 0.349140 0.467297 0.568186 0.063 Uiso 1 1 calc R U . . .
C7 C 0.3761(6) 0.5322(2) 0.5374(4) 0.0430(17) Uani 1 1 d . . . . .
C8 C 0.4909(6) 0.5418(2) 0.5685(3) 0.0414(16) Uani 1 1 d . . . . .
C9 C 0.5540(7) 0.5088(3) 0.6025(4) 0.0509(19) Uani 1 1 d . . . . .
H9A H 0.524498 0.478792 0.607018 0.061 Uiso 1 1 calc R U . . .
C10 C 0.6599(8) 0.5196(3) 0.6298(4) 0.062(2) Uani 1 1 d . . . . .
H10A H 0.702678 0.497450 0.653042 0.075 Uiso 1 1 calc R U . . .
C11 C 0.7015(7) 0.5650(3) 0.6217(4) 0.058(2) Uani 1 1 d . . . . .
H11A H 0.773278 0.573485 0.639308 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6354(6) 0.5968(3) 0.5876(4) 0.0484(18) Uani 1 1 d . . . . .
H12A H 0.663987 0.626863 0.582667 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3479(6) 0.6470(3) 0.6322(3) 0.0427(17) Uani 1 1 d . . . . .
H13A H 0.406596 0.626613 0.645842 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2877(7) 0.6681(3) 0.6734(4) 0.0498(19) Uani 1 1 d . . . . .
H14A H 0.304798 0.661844 0.713741 0.060 Uiso 1 1 calc R U . . .
C15 C 0.2006(7) 0.6990(3) 0.6528(4) 0.052(2) Uani 1 1 d . . . . .
H15A H 0.160117 0.714656 0.679392 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1751(6) 0.7060(2) 0.5922(3) 0.0411(16) Uani 1 1 d . . . . .
H16A H 0.115783 0.725730 0.577671 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2390(5) 0.6831(2) 0.5531(3) 0.0358(15) Uani 1 1 d . . . . .
C18 C 0.2185(5) 0.6882(2) 0.4888(3) 0.0340(14) Uani 1 1 d . . . . .
C19 C 0.1236(6) 0.7096(3) 0.4589(4) 0.0455(18) Uani 1 1 d . . . . .
H19A H 0.069721 0.722938 0.480327 0.055 Uiso 1 1 calc R U . . .
C20 C 0.1084(7) 0.7113(3) 0.3973(4) 0.054(2) Uani 1 1 d . . . . .
H20A H 0.045409 0.725961 0.376926 0.064 Uiso 1 1 calc R U . . .
C21 C 0.1887(7) 0.6908(3) 0.3674(4) 0.055(2) Uani 1 1 d . . . . .
H21A H 0.179136 0.690358 0.326041 0.066 Uiso 1 1 calc R U . . .
C22 C 0.2832(7) 0.6708(3) 0.3979(3) 0.0487(18) Uani 1 1 d . . . . .
H22A H 0.338551 0.658271 0.376761 0.058 Uiso 1 1 calc R U . . .
C23 C 0.6610(6) 0.8290(2) 0.6096(3) 0.0399(16) Uani 1 1 d . . . . .
C24 C 0.6330(6) 0.8498(3) 0.6627(4) 0.0465(18) Uani 1 1 d . . . . .
H24A H 0.663873 0.837708 0.699285 0.056 Uiso 1 1 d R U . . .
C25 C 0.5598(7) 0.8882(3) 0.6607(4) 0.050(2) Uani 1 1 d . . . . .
H25A H 0.542596 0.901538 0.695936 0.060 Uiso 1 1 d R U . . .
C26 C 0.5118(7) 0.9077(3) 0.6061(4) 0.0497(19) Uani 1 1 d . . . . .
H26A H 0.461729 0.932955 0.605092 0.060 Uiso 1 1 calc R U . . .
C27 C 0.5402(6) 0.8887(2) 0.5553(4) 0.0447(18) Uani 1 1 d . . . . .
H27A H 0.510023 0.901939 0.519331 0.054 Uiso 1 1 calc R U . . .
C28 C 0.6138(5) 0.8496(2) 0.5543(3) 0.0364(15) Uani 1 1 d . . . . .
C29 C 0.6416(5) 0.8331(2) 0.4973(3) 0.0348(14) Uani 1 1 d . . . . .
H29A H 0.612375 0.849995 0.463699 0.042 Uiso 1 1 calc R U . . .
C30 C 0.7354(6) 0.7840(2) 0.4307(3) 0.0403(16) Uani 1 1 d . . . . .
H30A H 0.814966 0.792699 0.430337 0.048 Uiso 1 1 calc R U . . .
C31 C 0.6684(6) 0.8083(3) 0.3783(3) 0.0434(17) Uani 1 1 d . . . . .
H31A H 0.682273 0.842049 0.380436 0.052 Uiso 1 1 calc R U . . .
H31B H 0.588169 0.803029 0.379170 0.052 Uiso 1 1 calc R U . . .
C32 C 0.7047(8) 0.7884(4) 0.3200(4) 0.064(2) Uani 1 1 d . . . . .
H32A H 0.657399 0.802241 0.286620 0.077 Uiso 1 1 calc R U . . .
H32B H 0.782226 0.797837 0.317147 0.077 Uiso 1 1 calc R U . . .
C33 C 0.6967(8) 0.7361(4) 0.3156(4) 0.066(3) Uani 1 1 d . . . . .
H33A H 0.723743 0.725892 0.279033 0.079 Uiso 1 1 calc R U . . .
H33B H 0.618014 0.726748 0.314100 0.079 Uiso 1 1 calc R U . . .
C34 C 0.7662(7) 0.7113(3) 0.3687(4) 0.053(2) Uani 1 1 d . . . . .
H34A H 0.846257 0.717270 0.367848 0.063 Uiso 1 1 calc R U . . .
H34B H 0.753761 0.677518 0.366259 0.063 Uiso 1 1 calc R U . . .
C35 C 0.7285(6) 0.7308(3) 0.4269(3) 0.0444(17) Uani 1 1 d . . . . .
H35A H 0.648546 0.722407 0.426440 0.053 Uiso 1 1 calc R U . . .
C36 C 0.8515(6) 0.6738(2) 0.4851(4) 0.0423(17) Uani 1 1 d . . . . .
H36A H 0.861023 0.659092 0.449387 0.051 Uiso 1 1 calc R U . . .
C37 C 0.9075(6) 0.6532(2) 0.5399(4) 0.0442(18) Uani 1 1 d . . . . .
C38 C 0.9826(6) 0.6143(3) 0.5344(4) 0.050(2) Uani 1 1 d . . . . .
H38A H 0.996379 0.604464 0.496780 0.060 Uiso 1 1 calc R U . . .
C39 C 1.0348(7) 0.5912(3) 0.5840(5) 0.058(2) Uani 1 1 d . . . . .
H39A H 1.083301 0.566028 0.580026 0.069 Uiso 1 1 calc R U . . .
C40 C 1.0137(7) 0.6063(3) 0.6398(5) 0.064(3) Uani 1 1 d . . . . .
H40A H 1.047984 0.590652 0.673310 0.076 Uiso 1 1 calc R U . . .
C41 C 0.9428(6) 0.6439(3) 0.6467(4) 0.0503(19) Uani 1 1 d . . . . .
H41A H 0.931315 0.653127 0.684887 0.060 Uiso 1 1 calc R U . . .
C42 C 0.8876(6) 0.6687(2) 0.5980(4) 0.0426(17) Uani 1 1 d . . . . .
C43 C 0.9916(6) 0.8142(2) 0.5343(3) 0.0364(15) Uani 1 1 d . . . . .
C44 C 0.9790(6) 0.8808(2) 0.4435(4) 0.0384(16) Uani 1 1 d . . . . .
C45 C 1.2682(6) 0.9408(2) 0.4874(4) 0.0435(17) Uani 1 1 d . . . . .
H45A H 1.292412 0.916386 0.464506 0.052 Uiso 1 1 calc R U . . .
C46 C 1.3302(6) 0.9818(3) 0.4931(4) 0.052(2) Uani 1 1 d . . . . .
H46A H 1.395041 0.984815 0.474306 0.062 Uiso 1 1 calc R U . . .
C47 C 1.2956(7) 1.0187(3) 0.5271(4) 0.059(2) Uani 1 1 d . . . . .
H47A H 1.337193 1.046524 0.531785 0.071 Uiso 1 1 calc R U . . .
C48 C 1.1982(6) 1.0131(2) 0.5535(4) 0.0477(18) Uani 1 1 d . . . . .
H48A H 1.172607 1.037340 0.576083 0.057 Uiso 1 1 calc R U . . .
C49 C 1.1383(6) 0.9710(2) 0.5463(3) 0.0410(16) Uani 1 1 d . . . . .
C50 C 1.0319(6) 0.9619(2) 0.5719(3) 0.0379(15) Uani 1 1 d . . . . .
C51 C 0.9755(6) 0.9960(3) 0.6012(4) 0.0474(18) Uani 1 1 d . . . . .
H51A H 1.005930 1.026169 0.606570 0.057 Uiso 1 1 calc R U . . .
C52 C 0.8751(7) 0.9855(3) 0.6222(4) 0.052(2) Uani 1 1 d . . . . .
H52A H 0.836267 1.008289 0.641199 0.063 Uiso 1 1 calc R U . . .
C53 C 0.8328(7) 0.9400(3) 0.6145(4) 0.052(2) Uani 1 1 d . . . . .
H53A H 0.765240 0.931760 0.628607 0.063 Uiso 1 1 calc R U . . .
C54 C 0.8921(6) 0.9072(3) 0.5858(3) 0.0431(17) Uani 1 1 d . . . . .
H54A H 0.863494 0.876710 0.581090 0.052 Uiso 1 1 calc R U . . .
C55 C 1.1966(7) 0.8641(3) 0.6485(4) 0.055(2) Uani 1 1 d . . . . .
H55A H 1.141445 0.885258 0.657334 0.066 Uiso 1 1 calc R U . . .
C56 C 1.2719(8) 0.8461(4) 0.6954(4) 0.071(3) Uani 1 1 d . . . . .
H56A H 1.267576 0.855374 0.734396 0.085 Uiso 1 1 calc R U . . .
C57 C 1.3532(8) 0.8138(4) 0.6819(6) 0.079(4) Uani 1 1 d . . . . .
H57A H 1.402870 0.800372 0.712078 0.094 Uiso 1 1 calc R U . . .
C58 C 1.3595(7) 0.8019(3) 0.6228(5) 0.065(3) Uani 1 1 d . . . . .
H58A H 1.414509 0.780875 0.613185 0.078 Uiso 1 1 calc R U . . .
C59 C 1.2829(6) 0.8215(2) 0.5781(4) 0.050(2) Uani 1 1 d . . . . .
C60 C 1.2836(6) 0.8129(2) 0.5147(4) 0.0462(19) Uani 1 1 d . . . . .
C61 C 1.3705(7) 0.7876(3) 0.4920(6) 0.064(3) Uani 1 1 d . . . . .
H61A H 1.429250 0.774729 0.517801 0.077 Uiso 1 1 calc R U . . .
C62 C 1.3685(8) 0.7820(3) 0.4318(6) 0.077(4) Uani 1 1 d . . . . .
H62A H 1.424599 0.764593 0.416604 0.092 Uiso 1 1 calc R U . . .
C63 C 1.2832(9) 0.8024(3) 0.3942(5) 0.072(3) Uani 1 1 d . . . . .
H63A H 1.282425 0.800270 0.353242 0.086 Uiso 1 1 calc R U . . .
C64 C 1.1972(7) 0.8264(3) 0.4190(4) 0.053(2) Uani 1 1 d . . . . .
H64A H 1.137263 0.839024 0.393817 0.064 Uiso 1 1 calc R U . . .
N1 N 0.5861(5) 0.7179(2) 0.5423(3) 0.0399(13) Uani 1 1 d . . . . .
N2 N 0.5620(6) 0.6124(2) 0.3986(3) 0.0566(18) Uani 1 1 d . . . . .
N3 N 0.3311(5) 0.56759(19) 0.5014(3) 0.0398(14) Uani 1 1 d . . . . .
N4 N 0.5310(5) 0.58644(19) 0.5609(3) 0.0395(13) Uani 1 1 d . . . . .
N5 N 0.3261(4) 0.65436(19) 0.5732(3) 0.0348(12) Uani 1 1 d . . . . .
N6 N 0.2984(5) 0.66866(19) 0.4585(3) 0.0365(13) Uani 1 1 d . . . . .
N7 N 0.7040(5) 0.79668(18) 0.4895(2) 0.0333(12) Uani 1 1 d . . . . .
N8 N 0.7891(4) 0.71140(19) 0.4835(3) 0.0360(13) Uani 1 1 d . . . . .
N9 N 0.9367(5) 0.78248(19) 0.5459(3) 0.0370(13) Uani 1 1 d . . . . .
N10 N 0.9205(6) 0.8845(2) 0.3994(3) 0.0521(16) Uani 1 1 d . . . . .
N11 N 1.1742(5) 0.93464(19) 0.5135(3) 0.0365(13) Uani 1 1 d . . . . .
N12 N 0.9888(5) 0.91735(19) 0.5643(3) 0.0373(13) Uani 1 1 d . . . . .
N13 N 1.2002(5) 0.8523(2) 0.5918(3) 0.0437(15) Uani 1 1 d . . . . .
N14 N 1.1987(5) 0.83168(19) 0.4790(3) 0.0427(15) Uani 1 1 d . . . . .
O1 O 0.7303(4) 0.79283(16) 0.6137(2) 0.0381(11) Uani 1 1 d . . . . .
O2 O 0.8201(4) 0.70381(16) 0.6071(2) 0.0404(11) Uani 1 1 d . . . . .
P1 P 0.438(2) 0.9374(9) 0.3549(12) 0.138(6) Uani 0.163(9) 1 d D U P A 1
F1 F 0.515(3) 0.9804(11) 0.3780(19) 0.171(15) Uani 0.163(9) 1 d D U P A 1
F2 F 0.340(3) 0.9580(17) 0.3883(19) 0.166(12) Uani 0.163(9) 1 d D U P A 1
F3 F 0.537(3) 0.9176(17) 0.3209(18) 0.174(13) Uani 0.163(9) 1 d D U P A 1
F4 F 0.360(4) 0.8949(12) 0.330(2) 0.140(10) Uani 0.163(9) 1 d D U P A 1
F5 F 0.486(3) 0.9083(11) 0.4117(13) 0.032(6) Uani 0.163(9) 1 d D U P A 1
F6 F 0.391(3) 0.9669(12) 0.2978(14) 0.125(10) Uani 0.163(9) 1 d D U P A 1
P1A P 0.4338(4) 0.92529(15) 0.32946(19) 0.0893(14) Uani 0.837(9) 1 d D U P A 2
F1A F 0.5582(8) 0.9283(5) 0.3116(7) 0.217(7) Uani 0.837(9) 1 d D U P A 2
F2A F 0.4378(10) 0.9790(3) 0.3483(5) 0.141(4) Uani 0.837(9) 1 d D U P A 2
F3A F 0.4272(10) 0.8717(2) 0.3112(5) 0.137(4) Uani 0.837(9) 1 d D U P A 2
F4A F 0.3095(7) 0.9219(4) 0.3468(5) 0.127(4) Uani 0.837(9) 1 d D U P A 2
F5A F 0.4836(11) 0.9106(4) 0.3960(4) 0.111(4) Uani 0.837(9) 1 d D U P A 2
F6A F 0.3845(8) 0.9391(3) 0.2641(3) 0.118(3) Uani 0.837(9) 1 d D U P A 2
P2 P 0.9584(6) 0.5698(2) 0.3296(3) 0.141(3) Uani 0.761(5) 1 d D U P B 1
F7 F 0.9849(10) 0.5929(3) 0.3928(3) 0.121(4) Uani 0.761(5) 1 d D U P B 1
F8 F 0.9502(15) 0.5199(4) 0.3585(6) 0.236(8) Uani 0.761(5) 1 d D U P B 1
F9 F 0.8340(9) 0.5817(5) 0.3415(6) 0.189(6) Uani 0.761(5) 1 d D U P B 1
F10 F 0.9111(12) 0.5482(5) 0.2677(5) 0.191(6) Uani 0.761(5) 1 d D U P B 1
F11 F 0.9684(16) 0.6210(4) 0.3029(7) 0.221(8) Uani 0.761(5) 1 d D U P B 1
F12 F 1.0823(9) 0.5561(7) 0.3171(7) 0.243(9) Uani 0.761(5) 1 d D U P B 1
N18 N 0.598(2) 0.6018(9) 0.2811(10) 0.090(8) Uani 0.397(15) 1 d . U P C 1
H18A H 0.655870 0.612747 0.306516 0.108 Uiso 0.397(15) 1 d R U P C 1
H18B H 0.625270 0.577257 0.261996 0.108 Uiso 0.397(15) 1 d R U P C 1
H18C H 0.582110 0.624437 0.253566 0.108 Uiso 0.397(15) 1 d R U P C 1
H18D H 0.548240 0.589437 0.303736 0.134 Uiso 0.397(15) 1 d R U P C 1
N17 N 0.7983(15) 0.9136(5) 0.2915(6) 0.097(6) Uani 0.603(15) 1 d . U P C 2
H17A H 0.723775 0.917659 0.280641 0.116 Uiso 0.603(15) 1 d R U P C 2
H17B H 0.816865 0.884319 0.280651 0.116 Uiso 0.603(15) 1 d R U P C 2
H17C H 0.837485 0.934939 0.272951 0.116 Uiso 0.603(15) 1 d R U P C 2
H17D H 0.813345 0.916549 0.331211 0.116 Uiso 0.603(15) 1 d R U P C 2
P2A P 0.715(3) 0.5443(11) 0.2823(13) 0.314(14) Uani 0.239(5) 1 d D U P B 2
F7A F 0.754(5) 0.553(2) 0.3509(16) 0.296(16) Uani 0.239(5) 1 d D U P B 2
F8A F 0.664(4) 0.4947(12) 0.297(2) 0.30(2) Uani 0.239(5) 1 d D U P B 2
F9A F 0.600(3) 0.5701(15) 0.2892(17) 0.170(13) Uani 0.239(5) 1 d D U P B 2
F10A F 0.674(4) 0.5363(19) 0.2141(13) 0.33(2) Uani 0.239(5) 1 d D U P B 2
F11A F 0.769(4) 0.5931(15) 0.267(3) 0.36(3) Uani 0.239(5) 1 d D U P B 2
F12A F 0.832(3) 0.5208(19) 0.272(3) 0.243(16) Uani 0.239(5) 1 d D U P B 2
O3 O 0.4871(8) 0.7408(3) 0.7770(4) 0.107(3) Uani 1 1 d D U . . .
C65 C 0.6014(18) 0.6262(5) 0.7572(8) 0.193(9) Uani 1 1 d D U . . .
H65A H 0.650653 0.615215 0.729621 0.289 Uiso 1 1 calc R U . . .
H65B H 0.636018 0.620646 0.797074 0.289 Uiso 1 1 calc R U . . .
H65C H 0.530736 0.609534 0.750685 0.289 Uiso 1 1 calc R U . . .
C66 C 0.6270(11) 0.6993(5) 0.7005(6) 0.124(5) Uani 1 1 d D U . . .
H66A H 0.672350 0.677248 0.681599 0.185 Uiso 1 1 calc R U . . .
H66B H 0.566395 0.710447 0.672121 0.185 Uiso 1 1 calc R U . . .
H66C H 0.673014 0.725470 0.715493 0.185 Uiso 1 1 calc R U . . .
C67 C 0.5110(10) 0.7009(5) 0.7839(5) 0.099(4) Uani 1 1 d D U . . .
H67A H 0.482161 0.684555 0.814293 0.118 Uiso 1 1 calc R U . . .
C68 C 0.5908(16) 0.2712(7) 0.7541(8) 0.141(6) Uani 1 1 d D U . . .
C69 C 0.5403(12) 0.2993(6) 0.7999(6) 0.133(6) Uani 1 1 d D U . . .
H69A H 0.573846 0.330167 0.801541 0.199 Uiso 1 1 d R U . . .
H69B H 0.460326 0.301957 0.788331 0.199 Uiso 1 1 d R U . . .
H69C H 0.553995 0.284707 0.838231 0.199 Uiso 1 1 d R U . . .
N15 N 0.5811(9) 0.6765(4) 0.7485(5) 0.117(4) Uani 1 1 d D U . . .
N16 N 0.6099(19) 0.2399(8) 0.7243(9) 0.235(9) Uani 1 1 d D 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
RU1 C1 1.984(7) . ?
RU1 C2 2.003(8) . ?
RU1 N4 2.063(6) . ?
RU1 N6 2.067(6) . ?
RU1 N5 2.108(6) . ?
RU1 N3 2.126(6) . ?
RU2 C43 1.994(7) . ?
RU2 C44 2.010(8) . ?
RU2 N14 2.062(6) . ?
RU2 N12 2.081(6) . ?
RU2 N13 2.092(6) . ?
RU2 N11 2.118(5) . ?
MN1 O2 1.892(5) . ?
MN1 O1 1.900(5) . ?
MN1 N8 1.982(6) . ?
MN1 N7 1.992(6) . ?
MN1 N1 2.278(6) . ?
MN1 N9 2.288(5) . ?
C1 N1 1.166(9) . ?
C2 N2 1.168(10) . ?
C3 N3 1.336(9) . ?
C3 C4 1.391(10) . ?
C3 H3A 0.9304 . ?
C4 C5 1.397(12) . ?
C4 H4A 0.9300 . ?
C5 C6 1.360(12) . ?
C5 H5A 0.9300 . ?
C6 C7 1.379(10) . ?
C6 H6A 0.9300 . ?
C7 N3 1.362(9) . ?
C7 C8 1.486(11) . ?
C8 N4 1.370(9) . ?
C8 C9 1.377(10) . ?
C9 C10 1.370(12) . ?
C9 H9A 0.9300 . ?
C10 C11 1.398(12) . ?
C10 H10A 0.9300 . ?
C11 C12 1.373(11) . ?
C11 H11A 0.9300 . ?
C12 N4 1.347(9) . ?
C12 H12A 0.9300 . ?
C13 N5 1.347(9) . ?
C13 C14 1.381(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.394(12) . ?
C14 H14A 0.9300 . ?
C15 C16 1.385(11) . ?
C15 H15A 0.9300 . ?
C16 C17 1.395(10) . ?
C16 H16A 0.9300 . ?
C17 N5 1.355(8) . ?
C17 C18 1.456(10) . ?
C18 N6 1.358(8) . ?
C18 C19 1.385(10) . ?
C19 C20 1.388(12) . ?
C19 H19A 0.9300 . ?
C20 C21 1.368(12) . ?
C20 H20A 0.9300 . ?
C21 C22 1.371(11) . ?
C21 H21A 0.9300 . ?
C22 N6 1.365(10) . ?
C22 H22A 0.9300 . ?
C23 O1 1.312(8) . ?
C23 C24 1.415(10) . ?
C23 C28 1.435(10) . ?
C24 C25 1.393(11) . ?
C24 H24A 0.9311 . ?
C25 C26 1.412(12) . ?
C25 H25A 0.9288 . ?
C26 C27 1.351(11) . ?
C26 H26A 0.9300 . ?
C27 C28 1.416(10) . ?
C27 H27A 0.9300 . ?
C28 C29 1.449(10) . ?
C29 N7 1.297(8) . ?
C29 H29A 0.9300 . ?
C30 N7 1.473(9) . ?
C30 C35 1.513(10) . ?
C30 C31 1.515(10) . ?
C30 H30A 0.9800 . ?
C31 C32 1.546(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.489(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.544(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.547(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 N8 1.498(10) . ?
C35 H35A 0.9800 . ?
C36 N8 1.298(9) . ?
C36 C37 1.459(11) . ?
C36 H36A 0.9300 . ?
C37 C42 1.434(11) . ?
C37 C38 1.435(10) . ?
C38 C39 1.382(12) . ?
C38 H38A 0.9300 . ?
C39 C40 1.386(14) . ?
C39 H39A 0.9300 . ?
C40 C41 1.381(12) . ?
C40 H40A 0.9300 . ?
C41 C42 1.404(11) . ?
C41 H41A 0.9300 . ?
C42 O2 1.311(8) . ?
C43 N9 1.161(8) . ?
C44 N10 1.153(10) . ?
C45 N11 1.341(9) . ?
C45 C46 1.374(10) . ?
C45 H45A 0.9300 . ?
C46 C47 1.392(12) . ?
C46 H46A 0.9300 . ?
C47 C48 1.378(11) . ?
C47 H47A 0.9300 . ?
C48 C49 1.390(10) . ?
C48 H48A 0.9300 . ?
C49 N11 1.368(9) . ?
C49 C50 1.478(10) . ?
C50 N12 1.367(8) . ?
C50 C51 1.392(10) . ?
C51 C52 1.372(11) . ?
C51 H51A 0.9300 . ?
C52 C53 1.387(11) . ?
C52 H52A 0.9300 . ?
C53 C54 1.379(10) . ?
C53 H53A 0.9300 . ?
C54 N12 1.335(9) . ?
C54 H54A 0.9300 . ?
C55 N13 1.333(11) . ?
C55 C56 1.401(12) . ?
C55 H55A 0.9300 . ?
C56 C57 1.392(15) . ?
C56 H56A 0.9300 . ?
C57 C58 1.393(16) . ?
C57 H57A 0.9300 . ?
C58 C59 1.395(11) . ?
C58 H58A 0.9300 . ?
C59 N13 1.380(10) . ?
C59 C60 1.459(12) . ?
C60 N14 1.327(10) . ?
C60 C61 1.407(11) . ?
C61 C62 1.371(15) . ?
C61 H61A 0.9300 . ?
C62 C63 1.371(16) . ?
C62 H62A 0.9300 . ?
C63 C64 1.402(11) . ?
C63 H63A 0.9300 . ?
C64 N14 1.367(11) . ?
C64 H64A 0.9300 . ?
P1Ab F3A 1.575(7) . ?
P1Ab F6A 1.576(7) . ?
P1Ab F2A 1.579(7) . ?
P1Ab F4A 1.579(7) . ?
P1Ab F1A 1.585(7) . ?
P1Ab F5A 1.607(7) . ?
N18a H18A 0.8999 . ?
N18a H18B 0.9002 . ?
N18a H18C 0.8994 . ?
N18a H18D 0.8994 . ?
N17b H17A 0.8994 . ?
N17b H17B 0.9008 . ?
N17b H17C 0.8989 . ?
N17b H17D 0.8999 . ?
P2Ab F11A 1.581(9) . ?
P2Ab F12A 1.582(10) . ?
P2Ab F10A 1.582(9) . ?
P2Ab F9A 1.582(9) . ?
P2Ab F8A 1.583(9) . ?
P2Ab F7A 1.583(9) . ?
O3 C67 1.173(11) . ?
C65 N15 1.457(9) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 N15 1.430(8) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 N15 1.408(8) . ?
C67 H67A 0.9300 . ?
C68 N16 1.155(9) . ?
C68 C69 1.491(9) . ?
C69 H69A 0.9595 . ?
C69 H69B 0.9598 . ?
C69 H69C 0.9599 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 RU1 C2 88.5(3) . . ?
C1 RU1 N4 93.2(2) . . ?
C2 RU1 N4 90.6(3) . . ?
C1 RU1 N6 95.4(2) . . ?
C2 RU1 N6 94.5(3) . . ?
N4 RU1 N6 170.1(2) . . ?
C1 RU1 N5 88.1(2) . . ?
C2 RU1 N5 171.0(3) . . ?
N4 RU1 N5 97.9(2) . . ?
N6 RU1 N5 77.5(2) . . ?
C1 RU1 N3 170.3(3) . . ?
C2 RU1 N3 96.1(3) . . ?
N4 RU1 N3 78.3(2) . . ?
N6 RU1 N3 92.8(2) . . ?
N5 RU1 N3 88.5(2) . . ?
C43 RU2 C44 88.0(3) . . ?
C43 RU2 N14 92.9(2) . . ?
C44 RU2 N14 94.3(3) . . ?
C43 RU2 N12 94.9(2) . . ?
C44 RU2 N12 91.0(2) . . ?
N14 RU2 N12 170.8(2) . . ?
C43 RU2 N13 89.3(2) . . ?
C44 RU2 N13 172.0(3) . . ?
N14 RU2 N13 78.3(3) . . ?
N12 RU2 N13 96.8(2) . . ?
C43 RU2 N11 172.4(3) . . ?
C44 RU2 N11 95.6(2) . . ?
N14 RU2 N11 93.5(2) . . ?
N12 RU2 N11 78.4(2) . . ?
N13 RU2 N11 88.0(2) . . ?
O2 MN1 O1 93.0(2) . . ?
O2 MN1 N8 92.1(2) . . ?
O1 MN1 N8 174.8(2) . . ?
O2 MN1 N7 175.0(2) . . ?
O1 MN1 N7 91.9(2) . . ?
N8 MN1 N7 82.9(2) . . ?
O2 MN1 N1 92.2(2) . . ?
O1 MN1 N1 94.0(2) . . ?
N8 MN1 N1 85.7(2) . . ?
N7 MN1 N1 87.7(2) . . ?
O2 MN1 N9 93.1(2) . . ?
O1 MN1 N9 93.7(2) . . ?
N8 MN1 N9 86.1(2) . . ?
N7 MN1 N9 86.3(2) . . ?
N1 MN1 N9 170.4(2) . . ?
N1 C1 RU1 175.9(6) . . ?
N2 C2 RU1 178.0(7) . . ?
N3 C3 C4 122.5(7) . . ?
N3 C3 H3A 118.8 . . ?
C4 C3 H3A 118.7 . . ?
C3 C4 C5 118.7(8) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
C6 C5 C4 118.3(7) . . ?
C6 C5 H5A 120.9 . . ?
C4 C5 H5A 120.9 . . ?
C5 C6 C7 121.1(8) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
N3 C7 C6 120.9(7) . . ?
N3 C7 C8 114.9(6) . . ?
C6 C7 C8 124.1(7) . . ?
N4 C8 C9 121.6(7) . . ?
N4 C8 C7 115.1(6) . . ?
C9 C8 C7 123.3(7) . . ?
C10 C9 C8 120.7(7) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 117.9(8) . . ?
C9 C10 H10A 121.1 . . ?
C11 C10 H10A 121.1 . . ?
C12 C11 C10 119.3(8) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
N4 C12 C11 123.0(7) . . ?
N4 C12 H12A 118.5 . . ?
C11 C12 H12A 118.5 . . ?
N5 C13 C14 123.4(7) . . ?
N5 C13 H13A 118.3 . . ?
C14 C13 H13A 118.3 . . ?
C13 C14 C15 118.1(8) . . ?
C13 C14 H14A 120.9 . . ?
C15 C14 H14A 120.9 . . ?
C16 C15 C14 119.2(7) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C15 C16 C17 119.5(7) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
N5 C17 C16 121.3(7) . . ?
N5 C17 C18 115.2(6) . . ?
C16 C17 C18 123.5(6) . . ?
N6 C18 C19 120.8(7) . . ?
N6 C18 C17 115.1(6) . . ?
C19 C18 C17 124.1(6) . . ?
C18 C19 C20 120.4(7) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C21 C20 C19 118.1(7) . . ?
C21 C20 H20A 120.9 . . ?
C19 C20 H20A 120.9 . . ?
C20 C21 C22 120.4(8) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
N6 C22 C21 121.8(7) . . ?
N6 C22 H22A 119.1 . . ?
C21 C22 H22A 119.1 . . ?
O1 C23 C24 118.4(7) . . ?
O1 C23 C28 123.8(6) . . ?
C24 C23 C28 117.8(7) . . ?
C25 C24 C23 120.6(8) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 121.3(7) . . ?
C24 C25 H25A 119.5 . . ?
C26 C25 H25A 119.2 . . ?
C27 C26 C25 118.3(7) . . ?
C27 C26 H26A 120.8 . . ?
C25 C26 H26A 120.8 . . ?
C26 C27 C28 123.1(8) . . ?
C26 C27 H27A 118.4 . . ?
C28 C27 H27A 118.4 . . ?
C27 C28 C23 118.8(7) . . ?
C27 C28 C29 118.4(7) . . ?
C23 C28 C29 122.8(6) . . ?
N7 C29 C28 125.0(6) . . ?
N7 C29 H29A 117.5 . . ?
C28 C29 H29A 117.5 . . ?
N7 C30 C35 106.1(5) . . ?
N7 C30 C31 115.6(6) . . ?
C35 C30 C31 113.0(6) . . ?
N7 C30 H30A 107.3 . . ?
C35 C30 H30A 107.3 . . ?
C31 C30 H30A 107.3 . . ?
C30 C31 C32 109.2(6) . . ?
C30 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
C33 C32 C31 113.5(7) . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 C34 112.2(7) . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 C35 108.6(6) . . ?
C33 C34 H34A 110.0 . . ?
C35 C34 H34A 110.0 . . ?
C33 C34 H34B 110.0 . . ?
C35 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
N8 C35 C30 107.4(6) . . ?
N8 C35 C34 116.2(6) . . ?
C30 C35 C34 112.6(7) . . ?
N8 C35 H35A 106.7 . . ?
C30 C35 H35A 106.7 . . ?
C34 C35 H35A 106.7 . . ?
N8 C36 C37 123.7(7) . . ?
N8 C36 H36A 118.2 . . ?
C37 C36 H36A 118.2 . . ?
C42 C37 C38 119.4(7) . . ?
C42 C37 C36 123.4(6) . . ?
C38 C37 C36 117.2(7) . . ?
C39 C38 C37 121.0(8) . . ?
C39 C38 H38A 119.5 . . ?
C37 C38 H38A 119.5 . . ?
C38 C39 C40 119.0(8) . . ?
C38 C39 H39A 120.5 . . ?
C40 C39 H39A 120.5 . . ?
C41 C40 C39 121.5(8) . . ?
C41 C40 H40A 119.3 . . ?
C39 C40 H40A 119.3 . . ?
C40 C41 C42 122.1(9) . . ?
C40 C41 H41A 118.9 . . ?
C42 C41 H41A 118.9 . . ?
O2 C42 C41 119.6(7) . . ?
O2 C42 C37 123.3(7) . . ?
C41 C42 C37 117.1(7) . . ?
N9 C43 RU2 176.3(6) . . ?
N10 C44 RU2 177.0(6) . . ?
N11 C45 C46 122.3(7) . . ?
N11 C45 H45A 118.8 . . ?
C46 C45 H45A 118.8 . . ?
C45 C46 C47 119.8(7) . . ?
C45 C46 H46A 120.1 . . ?
C47 C46 H46A 120.1 . . ?
C48 C47 C46 118.3(7) . . ?
C48 C47 H47A 120.8 . . ?
C46 C47 H47A 120.8 . . ?
C47 C48 C49 119.7(7) . . ?
C47 C48 H48A 120.2 . . ?
C49 C48 H48A 120.2 . . ?
N11 C49 C48 121.4(7) . . ?
N11 C49 C50 114.9(6) . . ?
C48 C49 C50 123.7(7) . . ?
N12 C50 C51 120.4(6) . . ?
N12 C50 C49 116.0(6) . . ?
C51 C50 C49 123.6(6) . . ?
C52 C51 C50 120.4(7) . . ?
C52 C51 H51A 119.8 . . ?
C50 C51 H51A 119.8 . . ?
C51 C52 C53 118.5(7) . . ?
C51 C52 H52A 120.7 . . ?
C53 C52 H52A 120.7 . . ?
C54 C53 C52 119.2(7) . . ?
C54 C53 H53A 120.4 . . ?
C52 C53 H53A 120.4 . . ?
N12 C54 C53 122.7(7) . . ?
N12 C54 H54A 118.6 . . ?
C53 C54 H54A 118.6 . . ?
N13 C55 C56 123.3(10) . . ?
N13 C55 H55A 118.4 . . ?
C56 C55 H55A 118.4 . . ?
C57 C56 C55 118.0(10) . . ?
C57 C56 H56A 121.0 . . ?
C55 C56 H56A 121.0 . . ?
C56 C57 C58 119.4(9) . . ?
C56 C57 H57A 120.3 . . ?
C58 C57 H57A 120.3 . . ?
C57 C58 C59 119.7(10) . . ?
C57 C58 H58A 120.1 . . ?
C59 C58 H58A 120.1 . . ?
N13 C59 C58 120.7(9) . . ?
N13 C59 C60 114.7(6) . . ?
C58 C59 C60 124.6(8) . . ?
N14 C60 C61 121.4(9) . . ?
N14 C60 C59 116.1(6) . . ?
C61 C60 C59 122.5(8) . . ?
C62 C61 C60 119.8(9) . . ?
C62 C61 H61A 120.1 . . ?
C60 C61 H61A 120.1 . . ?
C61 C62 C63 119.5(8) . . ?
C61 C62 H62A 120.2 . . ?
C63 C62 H62A 120.2 . . ?
C62 C63 C64 118.5(10) . . ?
C62 C63 H63A 120.8 . . ?
C64 C63 H63A 120.8 . . ?
N14 C64 C63 122.0(9) . . ?
N14 C64 H64A 119.0 . . ?
C63 C64 H64A 119.0 . . ?
C1 N1 MN1 150.8(5) . . ?
C3 N3 C7 118.6(6) . . ?
C3 N3 RU1 126.4(5) . . ?
C7 N3 RU1 114.6(5) . . ?
C12 N4 C8 117.4(6) . . ?
C12 N4 RU1 126.1(5) . . ?
C8 N4 RU1 116.5(5) . . ?
C13 N5 C17 118.4(6) . . ?
C13 N5 RU1 126.2(5) . . ?
C17 N5 RU1 115.1(5) . . ?
C18 N6 C22 118.4(6) . . ?
C18 N6 RU1 116.6(5) . . ?
C22 N6 RU1 124.6(5) . . ?
C29 N7 C30 122.0(6) . . ?
C29 N7 MN1 125.2(5) . . ?
C30 N7 MN1 112.7(4) . . ?
C36 N8 C35 122.7(6) . . ?
C36 N8 MN1 126.0(5) . . ?
C35 N8 MN1 111.2(4) . . ?
C43 N9 MN1 149.3(5) . . ?
C45 N11 C49 118.4(6) . . ?
C45 N11 RU2 126.6(5) . . ?
C49 N11 RU2 114.5(4) . . ?
C54 N12 C50 118.8(6) . . ?
C54 N12 RU2 125.8(5) . . ?
C50 N12 RU2 115.5(4) . . ?
C55 N13 C59 118.9(7) . . ?
C55 N13 RU2 126.9(6) . . ?
C59 N13 RU2 114.0(6) . . ?
C60 N14 C64 118.7(7) . . ?
C60 N14 RU2 116.5(6) . . ?
C64 N14 RU2 124.7(5) . . ?
C23 O1 MN1 128.0(5) . . ?
C42 O2 MN1 128.0(5) . . ?
F2a P1a F5 91.1(18) . . ?
F5a P1a F4 92.1(18) . . ?
F6a P1a F4 88.5(11) . . ?
F3Ab P1Ab F6A 89.5(5) . . ?
F3Ab P1Ab F2A 178.7(6) . . ?
F6Ab P1Ab F2A 90.6(6) . . ?
F3Ab P1Ab F4A 89.4(5) . . ?
F6Ab P1Ab F4A 89.7(5) . . ?
F2Ab P1Ab F4A 89.4(6) . . ?
F3Ab P1Ab F1A 90.2(7) . . ?
F6Ab P1Ab F1A 90.0(6) . . ?
F2Ab P1Ab F1A 91.1(6) . . ?
F4Ab P1Ab F1A 179.5(8) . . ?
F3Ab P1Ab F5A 89.8(6) . . ?
F6Ab P1Ab F5A 179.3(6) . . ?
F2Ab P1Ab F5A 90.0(7) . . ?
F4Ab P1Ab F5A 90.1(6) . . ?
F1Ab P1Ab F5A 90.2(7) . . ?
H18Aa N18a H18B 106.3 . . ?
H18Aa N18a H18C 106.1 . . ?
H18Ba N18a H18C 106.0 . . ?
H18Aa N18a H18D 105.9 . . ?
H18Ba N18a H18D 106.0 . . ?
H18Ca N18a H18D 125.3 . . ?
H17Ab N17b H17B 108.0 . . ?
H17Ab N17b H17C 109.6 . . ?
H17Bb N17b H17C 109.5 . . ?
H17Ab N17b H17D 109.4 . . ?
H17Bb N17b H17D 109.5 . . ?
H17Cb N17b H17D 110.7 . . ?
F11Ab P2Ab F12A 87(2) . . ?
F11Ab P2Ab F10A 89.8(11) . . ?
F12Ab P2Ab F10A 88.7(11) . . ?
F11Ab P2Ab F9A 89.8(11) . . ?
F12Ab P2Ab F9A 176.4(16) . . ?
F10Ab P2Ab F9A 89.3(11) . . ?
F11Ab P2Ab F8A 178.4(17) . . ?
F12Ab P2Ab F8A 91.3(11) . . ?
F10Ab P2Ab F8A 89.7(11) . . ?
F9Ab P2Ab F8A 91.7(11) . . ?
F11Ab P2Ab F7A 91(2) . . ?
F12Ab P2Ab F7A 93(2) . . ?
F10Ab P2Ab F7A 178.4(17) . . ?
F9Ab P2Ab F7A 89.2(11) . . ?
F8Ab P2Ab F7A 90.0(11) . . ?
N15 C65 H65A 109.5 . . ?
N15 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N15 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N15 C66 H66A 109.5 . . ?
N15 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N15 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O3 C67 N15 123.3(12) . . ?
O3 C67 H67A 118.4 . . ?
N15 C67 H67A 118.4 . . ?
N16 C68 C69 160(3) . . ?
C68 C69 H69A 108.3 . . ?
C68 C69 H69B 108.8 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 111.2 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 N15 C66 121.3(10) . . ?
C67 N15 C65 120.2(10) . . ?
C66 N15 C65 118.2(10) . . ?

_refine_diff_density_max         1.362
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.133



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

data_c
_audit_block_doi                 10.5517/ccdc.csd.cc203w78
_database_code_depnum_ccdc_archive 'CCDC 1850769'
_audit_update_record             
;
2018-12-01 deposited with the CCDC.
2019-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73 H75 F6 Mn N17 O6 Os2 P'
_chemical_formula_weight         1866.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.835(5)
_cell_length_b                   28.365(10)
_cell_length_c                   22.093(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.794(7)
_cell_angle_gamma                90
_cell_volume                     7330(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    22558
_cell_measurement_theta_min      2.0973
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_F_000             3704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.730
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'RIGAKU/MSC(2004),CrystalClear Version 1.3.6'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            50756
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.097
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12879
_reflns_number_gt                10329
_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       'CrystalClear (Rigaku Inc., 2016/4)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2016/4)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2016/4)'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0616P)²+120.0269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12879
_refine_ls_number_parameters     961
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0813
_refine_ls_wR_factor_ref         0.1924
_refine_ls_wR_factor_gt          0.1804
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
OS1 Os 1.08568(4) 0.12912(2) 0.52228(2) 0.03617(15) Uani 1 1 d . . . . .
OS2 Os 0.42566(4) 0.36844(2) 0.50401(2) 0.04091(16) Uani 1 1 d . . . . .
MN1 Mn 0.76564(15) 0.24936(5) 0.55467(8) 0.0354(4) Uani 1 1 d . . . . .
C1 C 0.9951(9) 0.1856(4) 0.5387(6) 0.037(3) Uani 1 1 d . . . . .
C2 C 0.9776(9) 0.1182(3) 0.4452(6) 0.038(3) Uani 1 1 d . . . . .
C3 C 1.2650(10) 0.0586(4) 0.4875(6) 0.047(3) Uani 1 1 d . . . . .
H3A H 1.287314 0.083199 0.464315 0.056 Uiso 1 1 d R U . . .
C4 C 1.3276(11) 0.0174(4) 0.4908(7) 0.053(4) Uani 1 1 d . . . . .
H4A H 1.389529 0.014573 0.469770 0.063 Uiso 1 1 calc R U . . .
C5 C 1.2971(13) -0.0196(5) 0.5259(8) 0.065(4) Uani 1 1 d . . . . .
H5A H 1.338222 -0.047645 0.529619 0.078 Uiso 1 1 calc R U . . .
C6 C 1.2024(11) -0.0130(4) 0.5553(6) 0.047(3) Uani 1 1 d . . . . .
H6A H 1.179258 -0.037062 0.579171 0.057 Uiso 1 1 calc R U . . .
C7 C 1.1423(10) 0.0290(4) 0.5495(6) 0.039(3) Uani 1 1 d . . . . .
C8 C 1.0400(11) 0.0373(4) 0.5769(6) 0.042(3) Uani 1 1 d . . . . .
C9 C 0.9871(13) 0.0034(4) 0.6094(7) 0.063(4) Uani 1 1 d . . . . .
H9A H 1.018495 -0.026510 0.616339 0.075 Uiso 1 1 calc R U . . .
C10 C 0.8867(14) 0.0156(5) 0.6311(8) 0.069(5) Uani 1 1 d . . . . .
H10A H 0.848496 -0.006925 0.650961 0.082 Uiso 1 1 calc R U . . .
C11 C 0.8436(13) 0.0601(4) 0.6234(8) 0.066(5) Uani 1 1 d . . . . .
H11A H 0.777121 0.068436 0.638426 0.079 Uiso 1 1 calc R U . . .
C12 C 0.9004(11) 0.0921(4) 0.5933(7) 0.054(4) Uani 1 1 d . . . . .
H12A H 0.870653 0.122451 0.588795 0.064 Uiso 1 1 calc R U . . .
C13 C 1.2058(13) 0.1383(5) 0.6556(7) 0.065(4) Uani 1 1 d . . . . .
H13A H 1.149665 0.118055 0.665624 0.077 Uiso 1 1 calc R U . . .
C14 C 1.2868(18) 0.1569(7) 0.7023(8) 0.086(6) Uani 1 1 d . . . . .
H14A H 1.286192 0.147657 0.742598 0.103 Uiso 1 1 calc R U . . .
C15 C 1.3644(16) 0.1877(6) 0.6897(11) 0.085(6) Uani 1 1 d . . . . .
H15A H 1.414349 0.201346 0.721514 0.102 Uiso 1 1 calc R U . . .
C16 C 1.3720(13) 0.1999(5) 0.6294(11) 0.083(6) Uani 1 1 d . . . . .
H16A H 1.427771 0.220556 0.619963 0.100 Uiso 1 1 calc R U . . .
C17 C 1.2899(11) 0.1792(4) 0.5826(8) 0.055(4) Uani 1 1 d . . . . .
C18 C 1.3726(11) 0.2122(4) 0.4930(10) 0.065(5) Uani 1 1 d . . . . .
H18A H 1.432067 0.226387 0.519107 0.078 Uiso 1 1 calc R U . . .
C19 C 1.2876(11) 0.1869(4) 0.5177(8) 0.052(4) Uani 1 1 d . . . . .
C20 C 1.3683(15) 0.2159(5) 0.4320(11) 0.081(6) Uani 1 1 d . . . . .
H20A H 1.425861 0.231830 0.416078 0.097 Uiso 1 1 calc R U . . .
C21 C 1.2785(14) 0.1961(5) 0.3930(8) 0.063(4) Uani 1 1 d . . . . .
H21A H 1.272731 0.198449 0.350653 0.076 Uiso 1 1 calc R U . . .
C22 C 1.1968(12) 0.1722(4) 0.4208(8) 0.059(4) Uani 1 1 d . . . . .
H22A H 1.136368 0.158214 0.395250 0.071 Uiso 1 1 calc R U . . .
C23 C 0.8925(9) 0.3326(4) 0.5987(6) 0.042(3) Uani 1 1 d . . . . .
C24 C 0.9496(11) 0.3580(4) 0.6494(7) 0.053(3) Uani 1 1 d . . . . .
H24A H 0.939862 0.349343 0.688857 0.064 Uiso 1 1 calc R U . . .
C25 C 1.0198(11) 0.3954(5) 0.6406(8) 0.059(4) Uani 1 1 d . . . . .
H25A H 1.055919 0.412161 0.674334 0.071 Uiso 1 1 calc R U . . .
C26 C 1.0372(11) 0.4086(4) 0.5817(8) 0.058(4) Uani 1 1 d . . . . .
H26A H 1.085764 0.433572 0.576711 0.069 Uiso 1 1 calc R U . . .
C27 C 0.9835(10) 0.3851(5) 0.5316(7) 0.053(3) Uani 1 1 d . . . . .
H27A H 0.996279 0.393991 0.492681 0.063 Uiso 1 1 calc R U . . .
C28 C 0.9094(9) 0.3478(4) 0.5383(6) 0.038(3) Uani 1 1 d . . . . .
C29 C 0.8509(9) 0.3255(4) 0.4834(6) 0.044(3) Uani 1 1 d . . . . .
H29A H 0.859595 0.339156 0.446093 0.053 Uiso 1 1 calc R U . . .
C30 C 0.7216(8) 0.2668(4) 0.4241(5) 0.040(3) Uani 1 1 d . . . . .
H30A H 0.640951 0.274733 0.423881 0.048 Uiso 1 1 calc R U . . .
C31 C 0.7545(12) 0.2866(5) 0.3645(6) 0.054(3) Uani 1 1 d . . . . .
H31A H 0.834783 0.280785 0.363079 0.065 Uiso 1 1 calc R U . . .
H31B H 0.741366 0.320345 0.362362 0.065 Uiso 1 1 calc R U . . .
C32 C 0.6795(15) 0.2616(5) 0.3098(7) 0.069(4) Uani 1 1 d . . . . .
H32A H 0.600217 0.270751 0.308771 0.083 Uiso 1 1 calc R U . . .
H32B H 0.703362 0.271670 0.271766 0.083 Uiso 1 1 calc R U . . .
C33 C 0.6900(14) 0.2080(5) 0.3156(7) 0.062(4) Uani 1 1 d . . . . .
H33A H 0.639273 0.193504 0.282170 0.074 Uiso 1 1 calc R U . . .
H33B H 0.767624 0.198859 0.311856 0.074 Uiso 1 1 calc R U . . .
C34 C 0.6617(11) 0.1898(4) 0.3750(6) 0.044(3) Uani 1 1 d . . . . .
H34A H 0.676919 0.156168 0.377633 0.053 Uiso 1 1 calc R U . . .
H34B H 0.580793 0.194418 0.376024 0.053 Uiso 1 1 calc R U . . .
C35 C 0.7304(10) 0.2143(4) 0.4297(5) 0.035(2) Uani 1 1 d . . . . .
H35A H 0.810802 0.206202 0.429174 0.042 Uiso 1 1 calc R U . . .
C36 C 0.6418(10) 0.1660(4) 0.4987(6) 0.038(3) Uani 1 1 d . . . . .
H36A H 0.609560 0.149280 0.464172 0.046 Uiso 1 1 calc R U . . .
C37 C 0.6187(9) 0.1504(4) 0.5573(6) 0.039(3) Uani 1 1 d . . . . .
C38 C 0.5468(10) 0.1103(4) 0.5591(6) 0.044(3) Uani 1 1 d . . . . .
H38A H 0.514490 0.096206 0.522471 0.053 Uiso 1 1 calc R U . . .
C39 C 0.5243(13) 0.0921(4) 0.6127(7) 0.056(4) Uani 1 1 d . . . . .
H39A H 0.475174 0.066458 0.612496 0.068 Uiso 1 1 calc R U . . .
C40 C 0.5749(14) 0.1118(5) 0.6683(7) 0.062(4) Uani 1 1 d . . . . .
H40A H 0.561091 0.098716 0.705032 0.075 Uiso 1 1 calc R U . . .
C41 C 0.6437(14) 0.1497(5) 0.6687(7) 0.059(4) Uani 1 1 d . . . . .
H41A H 0.675816 0.162346 0.706284 0.071 Uiso 1 1 calc R U . . .
C42 C 0.6690(11) 0.1710(4) 0.6153(6) 0.044(3) Uani 1 1 d . . . . .
C43 C 0.5273(10) 0.3130(4) 0.5268(6) 0.037(3) Uani 1 1 d . . . . .
C44 C 0.5089(11) 0.3828(4) 0.4345(7) 0.047(3) Uani 1 1 d . . . . .
C45 C 0.2242(11) 0.4378(4) 0.4621(8) 0.060(4) Uani 1 1 d . . . . .
H45A H 0.193242 0.413136 0.437138 0.072 Uiso 1 1 calc R U . . .
C46 C 0.1602(13) 0.4789(5) 0.4637(9) 0.076(5) Uani 1 1 d . . . . .
H46A H 0.088797 0.481923 0.439711 0.092 Uiso 1 1 calc R U . . .
C47 C 0.2055(12) 0.5148(5) 0.5014(10) 0.081(6) Uani 1 1 d . . . . .
H47A H 0.164434 0.542467 0.504222 0.098 Uiso 1 1 calc R U . . .
C48 C 0.3157(12) 0.5091(5) 0.5362(8) 0.065(4) Uani 1 1 d . . . . .
H48A H 0.349225 0.533231 0.561157 0.078 Uiso 1 1 calc R U . . .
C49 C 0.3718(12) 0.4671(4) 0.5320(7) 0.054(4) Uani 1 1 d . . . . .
C50 C 0.4859(12) 0.4583(4) 0.5675(7) 0.054(4) Uani 1 1 d . . . . .
C51 C 0.5487(13) 0.4912(4) 0.6060(7) 0.062(4) Uani 1 1 d . . . . .
H51A H 0.518154 0.520945 0.610950 0.074 Uiso 1 1 calc R U . . .
C52 C 0.6548(13) 0.4800(5) 0.6363(8) 0.066(4) Uani 1 1 d . . . . .
H52A H 0.696263 0.502144 0.661548 0.079 Uiso 1 1 calc R U . . .
C53 C 0.7014(13) 0.4352(5) 0.6296(8) 0.069(5) Uani 1 1 d . . . . .
H53A H 0.772921 0.426632 0.650146 0.083 Uiso 1 1 calc R U . . .
C54 C 0.6333(12) 0.4039(4) 0.5896(7) 0.059(4) Uani 1 1 d . . . . .
H54A H 0.662502 0.374055 0.584173 0.070 Uiso 1 1 calc R U . . .
C55 C 0.3443(12) 0.3534(5) 0.6298(6) 0.054(3) Uani 1 1 d . . . . .
H55A H 0.402675 0.374092 0.645112 0.064 Uiso 1 1 calc R U . . .
C56 C 0.2822(12) 0.3334(5) 0.6695(7) 0.056(4) Uani 1 1 d . . . . .
H56A H 0.297232 0.340848 0.710887 0.067 Uiso 1 1 calc R U . . .
C57 C 0.1958(11) 0.3015(4) 0.6481(6) 0.049(3) Uani 1 1 d . . . . .
H57A H 0.154605 0.286194 0.674925 0.059 Uiso 1 1 calc R U . . .
C58 C 0.1737(11) 0.2934(4) 0.5868(6) 0.045(3) Uani 1 1 d . . . . .
H58A H 0.115902 0.272515 0.571381 0.054 Uiso 1 1 calc R U . . .
C59 C 0.2355(9) 0.3157(4) 0.5472(6) 0.038(3) Uani 1 1 d . . . . .
C60 C 0.2176(9) 0.3102(3) 0.4801(6) 0.034(3) Uani 1 1 d . . . . .
C61 C 0.1199(11) 0.2894(5) 0.4487(7) 0.051(3) Uani 1 1 d . . . . .
H61A H 0.064858 0.276947 0.469986 0.062 Uiso 1 1 calc R U . . .
C62 C 0.1049(12) 0.2873(5) 0.3857(8) 0.063(4) Uani 1 1 d . . . . .
H62A H 0.040333 0.273023 0.364130 0.076 Uiso 1 1 calc R U . . .
C63 C 0.1884(15) 0.3070(5) 0.3546(7) 0.070(4) Uani 1 1 d . . . . .
H63A H 0.179838 0.305869 0.312087 0.084 Uiso 1 1 calc R U . . .
C64 C 0.2854(14) 0.3284(4) 0.3885(7) 0.056(4) Uani 1 1 d . . . . .
H64A H 0.341032 0.341492 0.368138 0.067 Uiso 1 1 calc R U . . .
N1 N 0.9406(8) 0.2174(3) 0.5503(5) 0.039(2) Uani 1 1 d . . . . .
N2 N 0.9172(10) 0.1145(3) 0.3988(6) 0.052(3) Uani 1 1 d . . . . .
N3 N 1.1744(8) 0.0652(3) 0.5162(5) 0.037(2) Uani 1 1 d . . . . .
N4 N 0.9966(9) 0.0831(3) 0.5694(5) 0.042(2) Uani 1 1 d . . . . .
N5 N 1.2078(9) 0.1489(4) 0.5968(5) 0.051(3) Uani 1 1 d . . . . .
N6 N 1.1985(8) 0.1679(3) 0.4809(5) 0.042(3) Uani 1 1 d . . . . .
N7 N 0.7872(7) 0.2880(3) 0.4818(4) 0.034(2) Uani 1 1 d . . . . .
N8 N 0.7059(8) 0.2027(3) 0.4909(4) 0.034(2) Uani 1 1 d . . . . .
N9 N 0.5881(9) 0.2825(3) 0.5430(5) 0.042(2) Uani 1 1 d . . . . .
N10 N 0.5616(12) 0.3894(4) 0.3944(6) 0.070(4) Uani 1 1 d D . . . .
N11 N 0.3285(9) 0.4320(3) 0.4952(5) 0.048(3) Uani 1 1 d . . . . .
N12 N 0.5295(9) 0.4143(3) 0.5590(6) 0.049(3) Uani 1 1 d . . . . .
N13 N 0.3253(8) 0.3448(3) 0.5691(5) 0.037(2) Uani 1 1 d . . . . .
N14 N 0.2985(9) 0.3301(3) 0.4501(5) 0.043(2) Uani 1 1 d . . . . .
P1 P 0.4350(3) 0.07369(12) 0.32891(17) 0.0524(9) Uani 1 1 d D . . . .
F1 F 0.5592(6) 0.0770(4) 0.3115(5) 0.125(5) Uani 1 1 d D . . . .
F2 F 0.4566(11) 0.0219(2) 0.3523(5) 0.125(5) Uani 1 1 d D . . . .
F3 F 0.3109(6) 0.0724(5) 0.3467(5) 0.118(4) Uani 1 1 d D . . . .
F4 F 0.3867(9) 0.0557(4) 0.2622(3) 0.095(3) Uani 1 1 d D . . . .
F5 F 0.4128(11) 0.1264(3) 0.3067(5) 0.110(4) Uani 1 1 d D . . . .
F6 F 0.4818(8) 0.0925(3) 0.3958(3) 0.090(3) Uani 1 1 d D . . . .
O1 O 0.8259(7) 0.2973(3) 0.6097(4) 0.043(2) Uani 1 1 d . . . . .
O2 O 0.7371(7) 0.2080(3) 0.6185(4) 0.047(2) Uani 1 1 d . . . . .
C65 C 1.0024(15) 0.1889(7) 0.2815(8) 0.078(5) Uani 1 1 d . . . . .
H65A H 0.962112 0.172955 0.308223 0.093 Uiso 1 1 calc R U . . .
C66 C 1.089(2) 0.1149(7) 0.2596(8) 0.103(7) Uani 1 1 d . . . . .
H66A H 1.143206 0.102932 0.235546 0.155 Uiso 1 1 calc R U . . .
H66B H 1.114117 0.108267 0.302092 0.155 Uiso 1 1 calc R U . . .
H66C H 1.015872 0.100022 0.246952 0.155 Uiso 1 1 calc R U . . .
C67 C 1.140(2) 0.1928(10) 0.2087(11) 0.133(9) Uani 1 1 d . U . . .
H67A H 1.118033 0.225228 0.210659 0.199 Uiso 1 1 d R U . . .
H67B H 1.221123 0.189938 0.221139 0.199 Uiso 1 1 d R U . . .
H67C H 1.120193 0.181518 0.167439 0.199 Uiso 1 1 d R U . . .
N15 N 1.0773(13) 0.1640(6) 0.2511(7) 0.086(4) Uani 1 1 d . . . . .
O3 O 0.9879(13) 0.2323(5) 0.2739(6) 0.105(5) Uani 1 1 d . . . . .
C68 C 0.735(3) 0.4751(14) 0.2695(19) 0.316(19) Uani 1 1 d D U . . .
H68A H 0.672964 0.459820 0.285425 0.473 Uiso 1 1 calc R U . . .
H68B H 0.732453 0.508303 0.277321 0.473 Uiso 1 1 calc R U . . .
H68C H 0.726832 0.469737 0.226121 0.473 Uiso 1 1 calc R U . . .
C69 C 0.952(3) 0.4714(12) 0.2851(15) 0.226(15) Uani 1 1 d D U . . .
H69A H 1.011516 0.454134 0.309764 0.338 Uiso 1 1 calc R U . . .
H69B H 0.955291 0.465902 0.242543 0.338 Uiso 1 1 calc R U . . .
H69C H 0.960913 0.504468 0.293743 0.338 Uiso 1 1 calc R U . . .
C70 C 0.848(2) 0.4215(11) 0.3486(13) 0.187(11) Uani 1 1 d D U . . .
H70A H 0.779298 0.408933 0.356926 0.225 Uiso 1 1 calc R U . . .
N16 N 0.842(2) 0.4560(9) 0.2989(12) 0.221(10) Uani 1 1 d D U . . .
O4 O 0.9389(17) 0.4074(6) 0.3809(8) 0.143(6) Uani 1 1 d D U . . .
O5 O 0.7869(11) 0.0874(5) 0.2865(6) 0.099(4) Uani 1 1 d D . . . .
H1 H 0.801(12) 0.069(6) 0.325(5) 0.119 Uiso 1 1 d D U . . .
H2 H 0.864(6) 0.095(6) 0.276(7) 0.119 Uiso 1 1 d D U . . .
C73 C 0.459(4) 0.3502(15) 0.254(3) 0.449(19) Uani 1 1 d D U . . .
H73A H 0.403377 0.360136 0.276743 0.539 Uiso 1 1 calc R U . . .
C72 C 0.484(5) 0.293(2) 0.171(2) 0.50(3) Uani 1 1 d D U . . .
H72A H 0.515433 0.320277 0.155077 0.746 Uiso 1 1 calc R U . . .
H72B H 0.544225 0.270620 0.184601 0.746 Uiso 1 1 calc R U . . .
H72C H 0.429610 0.278317 0.139781 0.746 Uiso 1 1 calc R U . . .
C71 C 0.374(5) 0.2675(15) 0.252(2) 0.42(2) Uani 1 1 d D U . . .
H71A H 0.423608 0.258182 0.289161 0.502 Uiso 1 1 d R U . . .
H71C H 0.363118 0.240792 0.225631 0.502 Uiso 1 1 d R U . . .
H71B H 0.302208 0.277852 0.262432 0.502 Uiso 1 1 d R U . . .
N17 N 0.427(4) 0.3057(14) 0.2227(18) 0.448(19) Uani 1 1 d D U . . .
O6 O 0.541(3) 0.3788(14) 0.2577(10) 0.377(19) Uani 1 1 d D 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
OS1 C1 1.991(11) . ?
OS1 C2 1.992(13) . ?
OS1 N6 2.051(10) . ?
OS1 N4 2.058(10) . ?
OS1 N5 2.094(11) . ?
OS1 N3 2.109(8) . ?
OS2 C44 1.991(14) . ?
OS2 C43 1.998(12) . ?
OS2 N12 2.054(11) . ?
OS2 N14 2.078(10) . ?
OS2 N13 2.110(9) . ?
OS2 N11 2.132(9) . ?
MN1 O1 1.890(8) . ?
MN1 O2 1.904(9) . ?
MN1 N8 1.982(10) . ?
MN1 N7 1.996(9) . ?
MN1 N1 2.275(10) . ?
MN1 N9 2.280(10) . ?
C1 N1 1.161(14) . ?
C2 N2 1.161(16) . ?
C3 N3 1.340(15) . ?
C3 C4 1.378(16) . ?
C3 H3A 0.9281 . ?
C4 C5 1.385(19) . ?
C4 H4A 0.9300 . ?
C5 C6 1.392(19) . ?
C5 H5A 0.9300 . ?
C6 C7 1.381(15) . ?
C6 H6A 0.9300 . ?
C7 N3 1.352(14) . ?
C7 C8 1.454(16) . ?
C8 N4 1.398(14) . ?
C8 C9 1.404(18) . ?
C9 C10 1.391(19) . ?
C9 H9A 0.9300 . ?
C10 C11 1.363(18) . ?
C10 H10A 0.9300 . ?
C11 C12 1.363(17) . ?
C11 H11A 0.9300 . ?
C12 N4 1.349(15) . ?
C12 H12A 0.9300 . ?
C13 N5 1.338(19) . ?
C13 C14 1.40(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.33(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.39(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.43(2) . ?
C16 H16A 0.9300 . ?
C17 N5 1.368(17) . ?
C17 C19 1.45(2) . ?
C18 C20 1.34(2) . ?
C18 C19 1.412(18) . ?
C18 H18A 0.9300 . ?
C19 N6 1.342(17) . ?
C20 C21 1.38(2) . ?
C20 H20A 0.9300 . ?
C21 C22 1.397(19) . ?
C21 H21A 0.9300 . ?
C22 N6 1.329(18) . ?
C22 H22A 0.9300 . ?
C23 O1 1.319(14) . ?
C23 C24 1.412(18) . ?
C23 C28 1.446(18) . ?
C24 C25 1.381(19) . ?
C24 H24A 0.9300 . ?
C25 C26 1.40(2) . ?
C25 H25A 0.9300 . ?
C26 C27 1.364(19) . ?
C26 H26A 0.9300 . ?
C27 C28 1.397(17) . ?
C27 H27A 0.9300 . ?
C28 C29 1.446(18) . ?
C29 N7 1.302(14) . ?
C29 H29A 0.9300 . ?
C30 C35 1.496(16) . ?
C30 N7 1.512(15) . ?
C30 C31 1.535(16) . ?
C30 H30A 0.9800 . ?
C31 C32 1.55(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.530(19) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.495(17) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.518(16) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 N8 1.465(14) . ?
C35 H35A 0.9800 . ?
C36 N8 1.314(14) . ?
C36 C37 1.434(16) . ?
C36 H36A 0.9300 . ?
C37 C38 1.424(15) . ?
C37 C42 1.451(18) . ?
C38 C39 1.355(18) . ?
C38 H38A 0.9300 . ?
C39 C40 1.40(2) . ?
C39 H39A 0.9300 . ?
C40 C41 1.35(2) . ?
C40 H40A 0.9300 . ?
C41 C42 1.398(17) . ?
C41 H41A 0.9300 . ?
C42 O2 1.320(15) . ?
C43 N9 1.146(14) . ?
C44 N10 1.173(17) . ?
C45 N11 1.345(17) . ?
C45 C46 1.394(19) . ?
C45 H45A 0.9300 . ?
C46 C47 1.37(2) . ?
C46 H46A 0.9300 . ?
C47 C48 1.42(2) . ?
C47 H47A 0.9300 . ?
C48 C49 1.373(17) . ?
C48 H48A 0.9300 . ?
C49 N11 1.337(17) . ?
C49 C50 1.48(2) . ?
C50 N12 1.374(14) . ?
C50 C51 1.40(2) . ?
C51 C52 1.37(2) . ?
C51 H51A 0.9300 . ?
C52 C53 1.400(19) . ?
C52 H52A 0.9300 . ?
C53 C54 1.41(2) . ?
C53 H53A 0.9300 . ?
C54 N12 1.341(18) . ?
C54 H54A 0.9300 . ?
C55 N13 1.349(16) . ?
C55 C56 1.351(18) . ?
C55 H55A 0.9300 . ?
C56 C57 1.393(18) . ?
C56 H56A 0.9300 . ?
C57 C58 1.358(18) . ?
C57 H57A 0.9300 . ?
C58 C59 1.378(16) . ?
C58 H58A 0.9300 . ?
C59 N13 1.373(15) . ?
C59 C60 1.473(17) . ?
C60 N14 1.368(14) . ?
C60 C61 1.385(17) . ?
C61 C62 1.38(2) . ?
C61 H61A 0.9300 . ?
C62 C63 1.40(2) . ?
C62 H62A 0.9300 . ?
C63 C64 1.41(2) . ?
C63 H63A 0.9300 . ?
C64 N14 1.347(17) . ?
C64 H64A 0.9300 . ?
P1 F2 1.567(6) . ?
P1 F3 1.577(7) . ?
P1 F1 1.578(7) . ?
P1 F5 1.582(7) . ?
P1 F4 1.582(7) . ?
P1 F6 1.590(6) . ?
C65 O3 1.25(2) . ?
C65 N15 1.38(2) . ?
C65 H65A 0.9300 . ?
C66 N15 1.41(2) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 N15 1.52(2) . ?
C67 H67A 0.9601 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9598 . ?
C68 N16 1.443(9) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 N16 1.444(9) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 O4 1.263(10) . ?
C70 N16 1.465(9) . ?
C70 H70A 0.9300 . ?
O5 H1 0.990(10) . ?
O5 H2 0.992(10) . ?
C73 O6 1.262(10) . ?
C73 N17 1.459(10) . ?
C73 H73A 0.9300 . ?
C72 N17 1.457(10) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C71 N17 1.454(10) . ?
C71 H71A 0.9600 . ?
C71 H71C 0.9600 . ?
C71 H71B 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 OS1 C2 89.3(5) . . ?
C1 OS1 N6 93.1(4) . . ?
C2 OS1 N6 94.5(5) . . ?
C1 OS1 N4 94.9(4) . . ?
C2 OS1 N4 91.3(4) . . ?
N6 OS1 N4 170.1(4) . . ?
C1 OS1 N5 88.1(4) . . ?
C2 OS1 N5 171.7(4) . . ?
N6 OS1 N5 77.8(5) . . ?
N4 OS1 N5 96.8(4) . . ?
C1 OS1 N3 171.9(4) . . ?
C2 OS1 N3 94.2(4) . . ?
N6 OS1 N3 93.9(3) . . ?
N4 OS1 N3 77.6(4) . . ?
N5 OS1 N3 89.4(4) . . ?
C44 OS2 C43 90.4(5) . . ?
C44 OS2 N12 90.2(5) . . ?
C43 OS2 N12 93.8(4) . . ?
C44 OS2 N14 93.8(5) . . ?
C43 OS2 N14 95.1(4) . . ?
N12 OS2 N14 170.2(4) . . ?
C44 OS2 N13 171.2(4) . . ?
C43 OS2 N13 87.6(4) . . ?
N12 OS2 N13 98.5(4) . . ?
N14 OS2 N13 77.9(4) . . ?
C44 OS2 N11 94.6(4) . . ?
C43 OS2 N11 170.0(5) . . ?
N12 OS2 N11 77.5(4) . . ?
N14 OS2 N11 93.3(4) . . ?
N13 OS2 N11 88.8(4) . . ?
O1 MN1 O2 93.4(4) . . ?
O1 MN1 N8 174.8(4) . . ?
O2 MN1 N8 91.8(4) . . ?
O1 MN1 N7 92.4(4) . . ?
O2 MN1 N7 174.2(4) . . ?
N8 MN1 N7 82.5(4) . . ?
O1 MN1 N1 93.3(4) . . ?
O2 MN1 N1 92.9(4) . . ?
N8 MN1 N1 86.1(3) . . ?
N7 MN1 N1 87.5(3) . . ?
O1 MN1 N9 91.5(4) . . ?
O2 MN1 N9 94.2(4) . . ?
N8 MN1 N9 88.4(4) . . ?
N7 MN1 N9 84.9(4) . . ?
N1 MN1 N9 171.1(4) . . ?
N1 C1 OS1 176.9(10) . . ?
N2 C2 OS1 175.7(10) . . ?
N3 C3 C4 123.8(12) . . ?
N3 C3 H3A 118.1 . . ?
C4 C3 H3A 118.1 . . ?
C3 C4 C5 119.2(13) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 C6 117.1(12) . . ?
C4 C5 H5A 121.4 . . ?
C6 C5 H5A 121.4 . . ?
C7 C6 C5 120.8(12) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
N3 C7 C6 121.5(11) . . ?
N3 C7 C8 115.0(10) . . ?
C6 C7 C8 123.5(11) . . ?
N4 C8 C9 120.8(11) . . ?
N4 C8 C7 114.7(10) . . ?
C9 C8 C7 124.5(11) . . ?
C10 C9 C8 118.5(12) . . ?
C10 C9 H9A 120.7 . . ?
C8 C9 H9A 120.7 . . ?
C11 C10 C9 120.7(13) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 118.3(13) . . ?
C10 C11 H11A 120.8 . . ?
C12 C11 H11A 120.8 . . ?
N4 C12 C11 125.0(11) . . ?
N4 C12 H12A 117.5 . . ?
C11 C12 H12A 117.5 . . ?
N5 C13 C14 121.2(17) . . ?
N5 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C15 C14 C13 120.8(19) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 120.7(17) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C15 C16 C17 117.0(17) . . ?
C15 C16 H16A 121.5 . . ?
C17 C16 H16A 121.5 . . ?
N5 C17 C16 121.3(17) . . ?
N5 C17 C19 114.5(12) . . ?
C16 C17 C19 124.1(16) . . ?
C20 C18 C19 120.5(16) . . ?
C20 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
N6 C19 C18 120.6(16) . . ?
N6 C19 C17 115.8(12) . . ?
C18 C19 C17 123.6(14) . . ?
C18 C20 C21 120.1(15) . . ?
C18 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C20 C21 C22 116.2(16) . . ?
C20 C21 H21A 121.9 . . ?
C22 C21 H21A 121.9 . . ?
N6 C22 C21 125.3(16) . . ?
N6 C22 H22A 117.4 . . ?
C21 C22 H22A 117.4 . . ?
O1 C23 C24 117.9(12) . . ?
O1 C23 C28 124.5(11) . . ?
C24 C23 C28 117.6(11) . . ?
C25 C24 C23 120.4(14) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 120.8(13) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C27 C26 C25 120.6(13) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C26 C27 C28 120.4(14) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C27 C28 C29 118.0(12) . . ?
C27 C28 C23 120.1(11) . . ?
C29 C28 C23 121.9(10) . . ?
N7 C29 C28 125.5(11) . . ?
N7 C29 H29A 117.2 . . ?
C28 C29 H29A 117.2 . . ?
C35 C30 N7 107.8(9) . . ?
C35 C30 C31 114.3(10) . . ?
N7 C30 C31 114.3(9) . . ?
C35 C30 H30A 106.6 . . ?
N7 C30 H30A 106.6 . . ?
C31 C30 H30A 106.6 . . ?
C30 C31 C32 108.0(10) . . ?
C30 C31 H31A 110.1 . . ?
C32 C31 H31A 110.1 . . ?
C30 C31 H31B 110.1 . . ?
C32 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
C33 C32 C31 111.0(13) . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 113.0(12) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 112.0(10) . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
N8 C35 C30 106.1(9) . . ?
N8 C35 C34 118.4(9) . . ?
C30 C35 C34 111.6(10) . . ?
N8 C35 H35A 106.7 . . ?
C30 C35 H35A 106.7 . . ?
C34 C35 H35A 106.7 . . ?
N8 C36 C37 123.9(11) . . ?
N8 C36 H36A 118.1 . . ?
C37 C36 H36A 118.1 . . ?
C38 C37 C36 118.1(12) . . ?
C38 C37 C42 117.6(11) . . ?
C36 C37 C42 124.2(10) . . ?
C39 C38 C37 121.8(13) . . ?
C39 C38 H38A 119.1 . . ?
C37 C38 H38A 119.1 . . ?
C38 C39 C40 120.0(13) . . ?
C38 C39 H39A 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C41 C40 C39 120.2(12) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C40 C41 C42 123.0(14) . . ?
C40 C41 H41A 118.5 . . ?
C42 C41 H41A 118.5 . . ?
O2 C42 C41 120.3(13) . . ?
O2 C42 C37 122.3(10) . . ?
C41 C42 C37 117.4(12) . . ?
N9 C43 OS2 176.0(11) . . ?
N10 C44 OS2 176.6(12) . . ?
N11 C45 C46 123.0(14) . . ?
N11 C45 H45A 118.5 . . ?
C46 C45 H45A 118.5 . . ?
C47 C46 C45 118.2(15) . . ?
C47 C46 H46A 120.9 . . ?
C45 C46 H46A 120.9 . . ?
C46 C47 C48 119.0(14) . . ?
C46 C47 H47A 120.5 . . ?
C48 C47 H47A 120.5 . . ?
C49 C48 C47 118.5(15) . . ?
C49 C48 H48A 120.7 . . ?
C47 C48 H48A 120.7 . . ?
N11 C49 C48 122.8(14) . . ?
N11 C49 C50 115.5(11) . . ?
C48 C49 C50 121.6(13) . . ?
N12 C50 C51 121.0(14) . . ?
N12 C50 C49 114.4(12) . . ?
C51 C50 C49 124.6(12) . . ?
C52 C51 C50 120.3(13) . . ?
C52 C51 H51A 119.9 . . ?
C50 C51 H51A 119.9 . . ?
C51 C52 C53 120.5(14) . . ?
C51 C52 H52A 119.8 . . ?
C53 C52 H52A 119.8 . . ?
C52 C53 C54 116.0(15) . . ?
C52 C53 H53A 122.0 . . ?
C54 C53 H53A 122.0 . . ?
N12 C54 C53 124.6(12) . . ?
N12 C54 H54A 117.7 . . ?
C53 C54 H54A 117.7 . . ?
N13 C55 C56 123.0(13) . . ?
N13 C55 H55A 118.5 . . ?
C56 C55 H55A 118.5 . . ?
C55 C56 C57 119.9(14) . . ?
C55 C56 H56A 120.1 . . ?
C57 C56 H56A 120.1 . . ?
C58 C57 C56 117.8(12) . . ?
C58 C57 H57A 121.1 . . ?
C56 C57 H57A 121.1 . . ?
C57 C58 C59 121.1(12) . . ?
C57 C58 H58A 119.5 . . ?
C59 C58 H58A 119.5 . . ?
N13 C59 C58 120.6(12) . . ?
N13 C59 C60 113.8(9) . . ?
C58 C59 C60 125.6(11) . . ?
N14 C60 C61 121.7(12) . . ?
N14 C60 C59 116.0(10) . . ?
C61 C60 C59 122.0(11) . . ?
C62 C61 C60 119.6(13) . . ?
C62 C61 H61A 120.2 . . ?
C60 C61 H61A 120.2 . . ?
C61 C62 C63 119.1(14) . . ?
C61 C62 H62A 120.4 . . ?
C63 C62 H62A 120.4 . . ?
C62 C63 C64 119.2(15) . . ?
C62 C63 H63A 120.4 . . ?
C64 C63 H63A 120.4 . . ?
N14 C64 C63 120.7(14) . . ?
N14 C64 H64A 119.6 . . ?
C63 C64 H64A 119.6 . . ?
C1 N1 MN1 149.2(9) . . ?
C3 N3 C7 117.5(9) . . ?
C3 N3 OS1 126.4(7) . . ?
C7 N3 OS1 115.8(7) . . ?
C12 N4 C8 116.5(10) . . ?
C12 N4 OS1 127.3(8) . . ?
C8 N4 OS1 116.2(8) . . ?
C13 N5 C17 118.8(13) . . ?
C13 N5 OS1 126.2(11) . . ?
C17 N5 OS1 114.7(10) . . ?
C22 N6 C19 117.4(12) . . ?
C22 N6 OS1 125.6(9) . . ?
C19 N6 OS1 116.7(10) . . ?
C29 N7 C30 124.7(10) . . ?
C29 N7 MN1 124.9(9) . . ?
C30 N7 MN1 110.4(6) . . ?
C36 N8 C35 119.8(10) . . ?
C36 N8 MN1 125.9(8) . . ?
C35 N8 MN1 114.1(7) . . ?
C43 N9 MN1 150.5(9) . . ?
C49 N11 C45 118.4(11) . . ?
C49 N11 OS2 115.0(9) . . ?
C45 N11 OS2 126.1(9) . . ?
C54 N12 C50 117.6(12) . . ?
C54 N12 OS2 125.3(8) . . ?
C50 N12 OS2 116.9(9) . . ?
C55 N13 C59 117.5(10) . . ?
C55 N13 OS2 126.5(8) . . ?
C59 N13 OS2 115.9(8) . . ?
C64 N14 C60 119.6(11) . . ?
C64 N14 OS2 124.0(9) . . ?
C60 N14 OS2 116.0(8) . . ?
F2 P1 F3 90.4(6) . . ?
F2 P1 F1 91.5(6) . . ?
F3 P1 F1 177.9(7) . . ?
F2 P1 F5 178.8(6) . . ?
F3 P1 F5 89.0(7) . . ?
F1 P1 F5 89.1(6) . . ?
F2 P1 F4 91.3(5) . . ?
F3 P1 F4 90.4(6) . . ?
F1 P1 F4 90.5(6) . . ?
F5 P1 F4 89.8(6) . . ?
F2 P1 F6 89.6(5) . . ?
F3 P1 F6 89.0(6) . . ?
F1 P1 F6 90.1(5) . . ?
F5 P1 F6 89.4(5) . . ?
F4 P1 F6 179.0(6) . . ?
C23 O1 MN1 127.3(8) . . ?
C42 O2 MN1 128.8(8) . . ?
O3 C65 N15 121.4(19) . . ?
O3 C65 H65A 119.3 . . ?
N15 C65 H65A 119.3 . . ?
N15 C66 H66A 109.5 . . ?
N15 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N15 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N15 C67 H67A 109.0 . . ?
N15 C67 H67B 109.9 . . ?
H67A C67 H67B 109.5 . . ?
N15 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 N15 C66 119.6(17) . . ?
C65 N15 C67 115.8(18) . . ?
C66 N15 C67 124.6(18) . . ?
N16 C68 H68A 109.5 . . ?
N16 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N16 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N16 C69 H69A 109.5 . . ?
N16 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N16 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O4 C70 N16 124.9(16) . . ?
O4 C70 H70A 117.5 . . ?
N16 C70 H70A 117.5 . . ?
C68 N16 C69 123.3(14) . . ?
C68 N16 C70 121.6(14) . . ?
C69 N16 C70 114.9(12) . . ?
H1 O5 H2 105(2) . . ?
O6 C73 N17 137(2) . . ?
O6 C73 H73A 111.6 . . ?
N17 C73 H73A 111.6 . . ?
N17 C72 H72A 109.5 . . ?
N17 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N17 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N17 C71 H71A 109.9 . . ?
N17 C71 H71C 109.7 . . ?
H71A C71 H71C 108.2 . . ?
N17 C71 H71B 109.6 . . ?
H71A C71 H71B 109.7 . . ?
H71C C71 H71B 109.7 . . ?
C71 N17 C72 116.5(16) . . ?
C71 N17 C73 121.8(18) . . ?
C72 N17 C73 118.2(16) . . ?

_refine_diff_density_max         3.222
_refine_diff_density_min         -2.041
_refine_diff_density_rms         0.166



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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1850770'
_audit_update_record             
;
2018-12-19 deposited with the CCDC.
2019-01-17 downloaded from the CCDC.
;
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H52 Fe2 Mn N14 O2, F6 P'
_chemical_formula_sum            'C64 H52 F6 Fe2 Mn N14 O2 P'
_chemical_formula_weight         1360.80
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
Mn Mn 0.3368 0.7283 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.566(12)
_cell_length_b                   23.082(17)
_cell_length_c                   22.534(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.679(18)
_cell_angle_gamma                90
_cell_volume                     7832(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19559
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0306
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5970
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42189
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.066
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8113
_reflns_number_total             13329
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2016/4)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2016/4)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2016/4)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_diff_density_max         1.423
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         13329
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.1110
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3087
_refine_ls_wR_factor_ref         0.3336
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C97-C95
 1.66 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C98 \\sim C97 \\sim N96 \\sim C101 \\sim C100 \\sim C99 \\sim C95 \\sim C94
\\sim C93 \\sim C92 \\sim C91 \\sim N90: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C23 \\sim O1 \\sim C29:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
N51 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim N40 \\sim C45 \\sim
C44 \\sim C43 \\sim C42 \\sim C41: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C97) \\sim Ueq, Uanis(C95) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Fixed Sof: N90(0.5) C95(0.5) C94(0.5) H94(0.5) C93(0.5) H93(0.5) C92(0.5)
 H92(0.5) C91(0.5) H91(0.5) C97(0.5) N96(0.5) C101(0.5) H101(0.5) C100(0.5)
 H100(0.5) C99(0.5) H99(0.5) C98(0.5) H98(0.5) C49(0.5) H49(0.5) C50(0.5)
 H50(0.5) N51(0.5) C46(0.5) C47(0.5) H47(0.5) C48(0.5) H48(0.5) C41(0.5)
 H41(0.5) C42(0.5) H42(0.5) C43(0.5) H43(0.5) C44(0.5) H44(0.5) C45(0.5)
 N40(0.5)
5.a Ternary CH refined with riding coordinates:
 C30(H30), C54(H54)
5.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C53(H53), C38(H38), C39(H39),
  C40(H40), C73(H73), C71(H71), C70(H70), C69(H69), C68(H68), C51(H51),
 C57(H57), C56(H56), C55(H55), C7AA(H7AA), C58(H58), C59(H59), C60(H60),
 C63(H63), C64(H64), C65(H65), C66(H66), C94(H94), C93(H93), C92(H92), C91(H91),
  C101(H101), C100(H100), C99(H99), C98(H98), C49(H49), C50(H50), C47(H47),
 C48(H48), C41(H41), C42(H42), C43(H43), C44(H44)
5.d Fitted hexagon refined as free rotating group:
 N90(C95,C94,C93,C92,C91), C97(N96,C101,C100,C99,C98), C49(C50,N51,C46,C47,
 C48), C41(C42,C43,C44,C45,N40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 1.38753(6) 0.25550(5) 0.93937(4) 0.0655(3) Uani 1 1 d . . . . .
Fe2 Fe 1.41657(6) 0.21811(4) 0.50509(4) 0.0544(3) Uani 1 1 d . . . . .
Mn1 Mn 1.41063(6) 0.26915(4) 0.72109(4) 0.0543(3) Uani 1 1 d . . . . .
C1 C 1.4330(4) 0.2655(3) 0.8685(3) 0.0617(15) Uani 1 1 d . . . . .
C2 C 1.2951(5) 0.2074(4) 0.8907(3) 0.0749(19) Uani 1 1 d . . . . .
C3 C 1.3495(5) 0.2091(4) 1.0555(3) 0.077(2) Uani 1 1 d . . . . .
H3 H 1.3905 0.1791 1.0536 0.093 Uiso 1 1 calc R . . . .
C4 C 1.3107(6) 0.2091(4) 1.1028(3) 0.087(2) Uani 1 1 d . . . . .
H4 H 1.3254 0.1798 1.1333 0.104 Uiso 1 1 calc R . . . .
C5 C 1.2488(5) 0.2523(4) 1.1067(3) 0.082(2) Uani 1 1 d . . . . .
H5 H 1.2196 0.2521 1.1390 0.098 Uiso 1 1 calc R . . . .
C6 C 1.2312(5) 0.2961(4) 1.0612(3) 0.0766(19) Uani 1 1 d . . . . .
H6 H 1.1909 0.3267 1.0627 0.092 Uiso 1 1 calc R . . . .
C7 C 1.2745(4) 0.2932(3) 1.0140(3) 0.0653(16) Uani 1 1 d . . . . .
C3BA C 1.2619(4) 0.3347(3) 0.9640(3) 0.0649(16) Uani 1 1 d . . . . .
C9 C 1.2030(5) 0.3837(3) 0.9571(4) 0.084(2) Uani 1 1 d . . . . .
H9 H 1.1734 0.3927 0.9880 0.101 Uiso 1 1 calc R . . . .
C10 C 1.1907(6) 0.4159(4) 0.9076(4) 0.093(2) Uani 1 1 d . . . . .
H10 H 1.1506 0.4476 0.9020 0.111 Uiso 1 1 calc R . . . .
C11 C 1.2358(6) 0.4038(4) 0.8636(4) 0.097(3) Uani 1 1 d . . . . .
H11 H 1.2272 0.4272 0.8279 0.116 Uiso 1 1 calc R . . . .
C12 C 1.2930(5) 0.3578(3) 0.8719(3) 0.0771(19) Uani 1 1 d . . . . .
H12 H 1.3241 0.3500 0.8415 0.093 Uiso 1 1 calc R . . . .
C23 C 1.5914(5) 0.3020(4) 0.7299(3) 0.0826(10) Uani 1 1 d . U . . .
C24 C 1.6560(5) 0.3477(4) 0.7407(3) 0.0889(11) Uani 1 1 d . U . . .
H24 H 1.6370 0.3869 0.7364 0.107 Uiso 1 1 calc R . . . .
C25 C 1.7481(5) 0.3347(5) 0.7578(3) 0.0924(12) Uani 1 1 d . U . . .
H25 H 1.7899 0.3654 0.7628 0.111 Uiso 1 1 calc R . . . .
C26 C 1.7771(6) 0.2799(5) 0.7668(4) 0.0911(12) Uani 1 1 d . U . . .
H26 H 1.8390 0.2725 0.7803 0.109 Uiso 1 1 calc R . . . .
C27 C 1.7191(5) 0.2354(4) 0.7569(3) 0.0870(11) Uani 1 1 d . U . . .
H27 H 1.7415 0.1969 0.7621 0.104 Uiso 1 1 calc R . . . .
C28 C 1.6249(5) 0.2441(4) 0.7389(3) 0.0824(10) Uani 1 1 d . U . . .
C29 C 1.5669(5) 0.1945(4) 0.7295(3) 0.0799(13) Uani 1 1 d . U . . .
H29 H 1.5931 0.1574 0.7297 0.096 Uiso 1 1 calc R . . . .
C30 C 1.4256(4) 0.1437(3) 0.7111(3) 0.0653(15) Uani 1 1 d . . . . .
H30 H 1.3935 0.1421 0.6666 0.078 Uiso 1 1 calc R . . . .
C31 C 1.4755(5) 0.0864(3) 0.7278(3) 0.083(2) Uani 1 1 d . . . . .
H31A H 1.5181 0.0809 0.7023 0.100 Uiso 1 1 calc R . . . .
H31B H 1.5092 0.0871 0.7714 0.100 Uiso 1 1 calc R . . . .
C32 C 1.4089(6) 0.0365(3) 0.7170(4) 0.091(2) Uani 1 1 d . . . . .
H32A H 1.3774 0.0347 0.6730 0.109 Uiso 1 1 calc R . . . .
H32B H 1.4408 -0.0006 0.7284 0.109 Uiso 1 1 calc R . . . .
C33 C 1.3427(6) 0.0449(3) 0.7548(4) 0.090(2) Uani 1 1 d . . . . .
H33A H 1.3743 0.0450 0.7989 0.108 Uiso 1 1 calc R . . . .
H33B H 1.3004 0.0120 0.7476 0.108 Uiso 1 1 calc R . . . .
C34 C 1.2898(5) 0.1031(3) 0.7386(3) 0.0681(16) Uani 1 1 d . . . . .
H34A H 1.2536 0.1021 0.6956 0.082 Uiso 1 1 calc R . . . .
H34B H 1.2495 0.1086 0.7658 0.082 Uiso 1 1 calc R . . . .
C54 C 1.3578(4) 0.1534(3) 0.7473(3) 0.0573(13) Uani 1 1 d . . . . .
H54 H 1.3903 0.1545 0.7917 0.069 Uiso 1 1 calc R . . . .
C53 C 1.2344(4) 0.2232(3) 0.7211(3) 0.0583(14) Uani 1 1 d . . . . .
H53 H 1.1958 0.1922 0.7243 0.070 Uiso 1 1 calc R . . . .
C37 C 1.1958(4) 0.2793(3) 0.7063(2) 0.0589(14) Uani 1 1 d . . . . .
C38 C 1.1021(5) 0.2825(4) 0.6910(3) 0.079(2) Uani 1 1 d . . . . .
H38 H 1.0678 0.2483 0.6901 0.095 Uiso 1 1 calc R . . . .
C39 C 1.0600(5) 0.3359(5) 0.6773(3) 0.092(3) Uani 1 1 d . . . . .
H39 H 0.9971 0.3383 0.6679 0.111 Uiso 1 1 calc R . . . .
C40 C 1.1107(6) 0.3861(4) 0.6773(3) 0.092(3) Uani 1 1 d . . . . .
H40 H 1.0809 0.4220 0.6661 0.110 Uiso 1 1 calc R . . . .
C73 C 1.2016(5) 0.3854(3) 0.6930(3) 0.079(2) Uani 1 1 d . . . . .
H73 H 1.2344 0.4203 0.6942 0.095 Uiso 1 1 calc R . . . .
C52 C 1.2464(4) 0.3314(3) 0.7075(3) 0.0629(15) Uani 1 1 d . . . . .
C3AA C 1.3781(4) 0.2414(3) 0.5749(3) 0.0517(13) Uani 1 1 d . . . . .
C2AA C 1.4972(4) 0.1644(3) 0.5551(3) 0.0656(15) Uani 1 1 d . . . . .
C71 C 1.4436(5) 0.1549(4) 0.3957(3) 0.0775(19) Uani 1 1 d . . . . .
H71 H 1.3999 0.1286 0.4023 0.093 Uiso 1 1 calc R . . . .
C70 C 1.4814(5) 0.1453(4) 0.3457(3) 0.089(2) Uani 1 1 d . . . . .
H70 H 1.4662 0.1122 0.3201 0.107 Uiso 1 1 calc R . . . .
C69 C 1.5392(6) 0.1846(5) 0.3357(4) 0.101(3) Uani 1 1 d . . . . .
H69 H 1.5620 0.1807 0.3006 0.121 Uiso 1 1 calc R . . . .
C68 C 1.5667(6) 0.2306(4) 0.3750(3) 0.083(2) Uani 1 1 d . . . . .
H68 H 1.6106 0.2571 0.3693 0.099 Uiso 1 1 calc R . . . .
C67 C 1.5271(4) 0.2361(3) 0.4232(3) 0.0616(15) Uani 1 1 d . . . . .
C72 C 1.5521(4) 0.2824(3) 0.4725(3) 0.0648(16) Uani 1 1 d . . . . .
C51 C 1.6122(5) 0.3269(3) 0.4710(3) 0.0799(19) Uani 1 1 d . . . . .
H51 H 1.6370 0.3305 0.4367 0.096 Uiso 1 1 calc R . . . .
C57 C 1.6356(5) 0.3654(4) 0.5185(4) 0.092(2) Uani 1 1 d . . . . .
H57 H 1.6780 0.3951 0.5190 0.110 Uiso 1 1 calc R . . . .
C56 C 1.5945(5) 0.3590(3) 0.5664(4) 0.0781(19) Uani 1 1 d . . . . .
H56 H 1.6090 0.3847 0.6004 0.094 Uiso 1 1 calc R . . . .
C55 C 1.5324(4) 0.3154(3) 0.5649(3) 0.0678(16) Uani 1 1 d . . . . .
H55 H 1.5048 0.3117 0.5978 0.081 Uiso 1 1 calc R . . . .
C7AA C 1.3350(5) 0.3283(3) 0.4451(3) 0.0747(18) Uani 1 1 d . . . . .
H7AA H 1.3910 0.3460 0.4619 0.090 Uiso 1 1 calc R . . . .
C58 C 1.2640(5) 0.3622(4) 0.4126(3) 0.083(2) Uani 1 1 d . . . . .
H58 H 1.2718 0.4027 0.4080 0.100 Uiso 1 1 calc R . . . .
C59 C 1.1852(5) 0.3378(4) 0.3881(3) 0.084(2) Uani 1 1 d . . . . .
H59 H 1.1371 0.3609 0.3661 0.100 Uiso 1 1 calc R . . . .
C60 C 1.1733(5) 0.2775(4) 0.3949(3) 0.079(2) Uani 1 1 d . . . . .
H60 H 1.1174 0.2597 0.3780 0.095 Uiso 1 1 calc R . . . .
C61 C 1.2468(4) 0.2446(3) 0.4275(2) 0.0610(16) Uani 1 1 d . . . . .
C62 C 1.2446(4) 0.1839(3) 0.4398(3) 0.0690(17) Uani 1 1 d . . . . .
C63 C 1.1721(5) 0.1465(5) 0.4124(4) 0.092(3) Uani 1 1 d . . . . .
H63 H 1.1218 0.1614 0.3833 0.110 Uiso 1 1 calc R . . . .
C64 C 1.1753(7) 0.0912(5) 0.4275(5) 0.117(3) Uani 1 1 d . . . . .
H64 H 1.1271 0.0665 0.4093 0.140 Uiso 1 1 calc R . . . .
C65 C 1.2453(7) 0.0698(5) 0.4681(5) 0.112(3) Uani 1 1 d . . . . .
H65 H 1.2465 0.0300 0.4791 0.134 Uiso 1 1 calc R . . . .
C66 C 1.3183(6) 0.1061(3) 0.4951(4) 0.089(2) Uani 1 1 d . . . . .
H66 H 1.3679 0.0907 0.5246 0.107 Uiso 1 1 calc R . . . .
N1 N 1.4582(4) 0.2702(3) 0.8257(2) 0.0662(14) Uani 1 1 d . . . . .
N2 N 1.2390(5) 0.1785(4) 0.8621(3) 0.092(2) Uani 1 1 d . . . . .
N3 N 1.3330(4) 0.2498(3) 1.0105(2) 0.0630(13) Uani 1 1 d . . . . .
N4 N 1.3071(3) 0.3230(3) 0.9214(2) 0.0653(13) Uani 1 1 d . . . . .
N7 N 1.4827(3) 0.1970(2) 0.7211(2) 0.0596(12) Uani 1 1 d . . . . .
N8 N 1.3206(3) 0.2114(2) 0.7307(2) 0.0525(11) Uani 1 1 d . . . . .
N9 N 1.3572(3) 0.2577(3) 0.6186(2) 0.0628(13) Uani 1 1 d . . . . .
N10 N 1.5468(4) 0.1315(3) 0.5843(3) 0.0803(16) Uani 1 1 d . . . . .
N11 N 1.4669(3) 0.1989(2) 0.4334(2) 0.0617(12) Uani 1 1 d . . . . .
N12 N 1.5105(3) 0.2777(2) 0.5165(2) 0.0582(12) Uani 1 1 d . . . . .
N13 N 1.3254(3) 0.2704(2) 0.4529(2) 0.0591(12) Uani 1 1 d . . . . .
N14 N 1.3175(4) 0.1619(3) 0.4792(2) 0.0668(13) Uani 1 1 d . . . . .
O1 O 1.5067(3) 0.3165(3) 0.7132(2) 0.0796(10) Uani 1 1 d . U . . .
O2 O 1.3338(3) 0.33287(19) 0.7227(2) 0.0652(11) Uani 1 1 d . . . . .
P1 P 1.64565(16) -0.02707(10) 0.86466(13) 0.0995(8) Uani 1 1 d . . . . .
F1 F 1.6899(6) 0.0058(4) 0.9262(3) 0.177(4) Uani 1 1 d . . . . .
F2 F 1.5528(5) 0.0010(4) 0.8629(3) 0.159(3) Uani 1 1 d . . . . .
F3 F 1.6667(5) 0.0251(3) 0.8275(3) 0.145(3) Uani 1 1 d . . . . .
F4 F 1.6187(6) -0.0779(4) 0.9046(4) 0.179(3) Uani 1 1 d . . . . .
F5 F 1.5976(5) -0.0589(3) 0.8050(3) 0.164(3) Uani 1 1 d . . . . .
F6 F 1.7338(4) -0.0558(4) 0.8606(5) 0.191(4) Uani 1 1 d . . . . .
N90 N 1.4899(6) 0.2886(4) 0.9941(5) 0.0823(17) Uani 0.5 1 d . U P A 1
C95 C 1.5596(7) 0.2510(3) 1.0189(5) 0.0823(16) Uani 0.5 1 d DG U P A 1
C94 C 1.6382(6) 0.2724(4) 1.0564(5) 0.0835(17) Uani 0.5 1 d G U P A 1
H94 H 1.6858 0.2467 1.0733 0.100 Uiso 0.5 1 calc R . P A 1
C93 C 1.6473(6) 0.3313(5) 1.0691(5) 0.0843(18) Uani 0.5 1 d G U P A 1
H93 H 1.7010 0.3459 1.0948 0.101 Uiso 0.5 1 calc R . P A 1
C92 C 1.5777(7) 0.3689(3) 1.0443(5) 0.0843(18) Uani 0.5 1 d G U P A 1
H92 H 1.5838 0.4092 1.0530 0.101 Uiso 0.5 1 calc R . P A 1
C91 C 1.4990(6) 0.3475(4) 1.0068(5) 0.0832(18) Uani 0.5 1 d G U P A 1
H91 H 1.4514 0.3732 0.9899 0.100 Uiso 0.5 1 calc R . P A 1
C97 C 1.5391(7) 0.1915(3) 1.0004(5) 0.0837(15) Uani 0.5 1 d D U P A 1
N96 N 1.4564(6) 0.1804(4) 0.9609(5) 0.0835(17) Uani 0.5 1 d G U P A 1
C101 C 1.4332(6) 0.1242(4) 0.9412(5) 0.0853(18) Uani 0.5 1 d G U P A 1
H101 H 1.3767 0.1166 0.9142 0.102 Uiso 0.5 1 calc R . P A 1
C100 C 1.4927(7) 0.0790(3) 0.9608(5) 0.0869(18) Uani 0.5 1 d G U P A 1
H100 H 1.4769 0.0406 0.9473 0.104 Uiso 0.5 1 calc R . P A 1
C99 C 1.5754(6) 0.0901(4) 1.0002(5) 0.0872(18) Uani 0.5 1 d G U P A 1
H99 H 1.6161 0.0593 1.0137 0.105 Uiso 0.5 1 calc R . P A 1
C98 C 1.5986(6) 0.1463(5) 1.0200(5) 0.0858(17) Uani 0.5 1 d G U P A 1
H98 H 1.6551 0.1539 1.0470 0.103 Uiso 0.5 1 calc R . P A 1
C49 C 1.5566(7) 0.3983(4) 1.0344(5) 0.0891(18) Uani 0.5 1 d . U P A 2
H49 H 1.5542 0.4392 1.0386 0.107 Uiso 0.5 1 calc R . P A 2
C50 C 1.4848(6) 0.3688(5) 0.9976(5) 0.0874(18) Uani 0.5 1 d G U P A 2
H50 H 1.4332 0.3895 0.9767 0.105 Uiso 0.5 1 calc R . P A 2
N51 N 1.4884(6) 0.3090(4) 0.9915(4) 0.0843(17) Uani 0.5 1 d G U P A 2
C46 C 1.5638(7) 0.2787(4) 1.0220(4) 0.0833(16) Uani 0.5 1 d G U P A 2
C47 C 1.6357(6) 0.3082(5) 1.0588(4) 0.0856(17) Uani 0.5 1 d G U P A 2
H47 H 1.6873 0.2876 1.0797 0.103 Uiso 0.5 1 calc R . P A 2
C48 C 1.6321(6) 0.3680(5) 1.0649(4) 0.0881(18) Uani 0.5 1 d G U P A 2
H48 H 1.6812 0.3882 1.0901 0.106 Uiso 0.5 1 calc R . P A 2
C41 C 1.4713(5) 0.1407(4) 0.9539(4) 0.0831(18) Uani 0.5 1 d . U P A 2
H41 H 1.4185 0.1273 0.9260 0.100 Uiso 0.5 1 calc R . P A 2
C42 C 1.5389(7) 0.1018(4) 0.9792(4) 0.0848(18) Uani 0.5 1 d G U P A 2
H42 H 1.5324 0.0620 0.9686 0.102 Uiso 0.5 1 calc R . P A 2
C43 C 1.6161(6) 0.1213(5) 1.0200(4) 0.0847(18) Uani 0.5 1 d G U P A 2
H43 H 1.6623 0.0948 1.0373 0.102 Uiso 0.5 1 calc R . P A 2
C44 C 1.6257(5) 0.1797(5) 1.0356(4) 0.0828(17) Uani 0.5 1 d G U P A 2
H44 H 1.6784 0.1930 1.0635 0.099 Uiso 0.5 1 calc R . P A 2
C45 C 1.5580(7) 0.2185(4) 1.0103(4) 0.0818(16) Uani 0.5 1 d G U P A 2
N40 N 1.4808(5) 0.1990(4) 0.9695(4) 0.0813(17) Uani 0.5 1 d G U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.917(7) . ?
Fe1 C2 1.925(9) . ?
Fe1 N3 2.000(5) . ?
Fe1 N4 1.974(6) . ?
Fe1 N90 1.910(7) . ?
Fe1 N96 2.031(7) . ?
Fe1 N51 2.105(8) . ?
Fe1 N40 1.942(6) . ?
Fe2 C3AA 1.898(6) . ?
Fe2 C2AA 1.915(7) . ?
Fe2 N11 2.016(5) . ?
Fe2 N12 1.976(5) . ?
Fe2 N13 2.003(5) . ?
Fe2 N14 1.987(6) . ?
Mn1 N1 2.286(5) . ?
Mn1 N7 2.007(5) . ?
Mn1 N8 1.985(5) . ?
Mn1 N9 2.264(5) . ?
Mn1 O1 1.897(5) . ?
Mn1 O2 1.902(5) . ?
C1 N1 1.135(8) . ?
C2 N2 1.157(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.351(10) . ?
C3 N3 1.356(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.405(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(9) . ?
C7 C3BA 1.454(9) . ?
C7 N3 1.369(9) . ?
C3BA C9 1.440(10) . ?
C3BA N4 1.353(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.312(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(11) . ?
C12 H12 0.9500 . ?
C12 N4 1.346(8) . ?
C23 C24 1.435(11) . ?
C23 C28 1.431(13) . ?
C23 O1 1.318(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.418(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.341(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.349(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.434(11) . ?
C28 C29 1.439(12) . ?
C29 H29 0.9500 . ?
C29 N7 1.277(8) . ?
C30 H30 1.0000 . ?
C30 C31 1.531(9) . ?
C30 C54 1.506(9) . ?
C30 N7 1.502(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.526(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.507(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.569(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C54 1.551(9) . ?
C54 H54 1.0000 . ?
C54 N8 1.469(8) . ?
C53 H53 0.9500 . ?
C53 C37 1.431(9) . ?
C53 N8 1.331(8) . ?
C37 C38 1.413(10) . ?
C37 C52 1.432(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.401(13) . ?
C40 H40 0.9500 . ?
C40 C73 1.370(11) . ?
C73 H73 0.9500 . ?
C73 C52 1.425(9) . ?
C52 O2 1.318(8) . ?
C3AA N9 1.173(8) . ?
C2AA N10 1.160(8) . ?
C71 H71 0.9500 . ?
C71 C70 1.413(10) . ?
C71 N11 1.316(8) . ?
C70 H70 0.9500 . ?
C70 C69 1.336(13) . ?
C69 H69 0.9500 . ?
C69 C68 1.380(13) . ?
C68 H68 0.9500 . ?
C68 C67 1.384(10) . ?
C67 C72 1.520(9) . ?
C67 N11 1.331(9) . ?
C72 C51 1.396(10) . ?
C72 N12 1.319(8) . ?
C51 H51 0.9500 . ?
C51 C57 1.369(12) . ?
C57 H57 0.9500 . ?
C57 C56 1.395(11) . ?
C56 H56 0.9500 . ?
C56 C55 1.390(10) . ?
C55 H55 0.9500 . ?
C55 N12 1.368(8) . ?
C7AA H7AA 0.9500 . ?
C7AA C58 1.401(10) . ?
C7AA N13 1.361(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.334(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.419(12) . ?
C60 H60 0.9500 . ?
C60 C61 1.413(10) . ?
C61 C62 1.429(11) . ?
C61 N13 1.351(8) . ?
C62 C63 1.431(10) . ?
C62 N14 1.351(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.319(15) . ?
C64 H64 0.9500 . ?
C64 C65 1.328(14) . ?
C65 H65 0.9500 . ?
C65 C66 1.420(12) . ?
C66 H66 0.9500 . ?
C66 N14 1.336(10) . ?
P1 F1 1.577(8) . ?
P1 F2 1.574(7) . ?
P1 F3 1.548(7) . ?
P1 F4 1.598(8) . ?
P1 F5 1.547(6) . ?
P1 F6 1.548(7) . ?
N90 C95 1.3900 . ?
N90 C91 1.3900 . ?
C95 C94 1.3900 . ?
C95 C97 1.448(10) . ?
C94 H94 0.9500 . ?
C94 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C92 1.3900 . ?
C92 H92 0.9500 . ?
C92 C91 1.3900 . ?
C91 H91 0.9500 . ?
C97 N96 1.3900 . ?
C97 C98 1.3900 . ?
N96 C101 1.3900 . ?
C101 H101 0.9500 . ?
C101 C100 1.3900 . ?
C100 H100 0.9500 . ?
C100 C99 1.3900 . ?
C99 H99 0.9500 . ?
C99 C98 1.3900 . ?
C98 H98 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.3900 . ?
C49 C48 1.3900 . ?
C50 H50 0.9500 . ?
C50 N51 1.3900 . ?
N51 C46 1.3900 . ?
C46 C47 1.3900 . ?
C46 C45 1.412(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C41 N40 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 N40 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C2 88.6(3) . . ?
C1 Fe1 N3 175.5(2) . . ?
C1 Fe1 N4 94.7(3) . . ?
C1 Fe1 N96 91.1(4) . . ?
C1 Fe1 N51 90.7(4) . . ?
C1 Fe1 N40 88.3(4) . . ?
C2 Fe1 N3 90.6(3) . . ?
C2 Fe1 N4 89.7(3) . . ?
C2 Fe1 N96 85.3(3) . . ?
C2 Fe1 N51 179.1(4) . . ?
C2 Fe1 N40 101.4(4) . . ?
N3 Fe1 N96 93.3(4) . . ?
N3 Fe1 N51 90.0(4) . . ?
N4 Fe1 N3 80.8(2) . . ?
N4 Fe1 N96 172.2(4) . . ?
N4 Fe1 N51 89.8(3) . . ?
N90 Fe1 C1 93.8(5) . . ?
N90 Fe1 C2 168.4(4) . . ?
N90 Fe1 N3 87.9(4) . . ?
N90 Fe1 N4 101.5(3) . . ?
N90 Fe1 N96 83.3(4) . . ?
N40 Fe1 N3 96.2(3) . . ?
N40 Fe1 N4 168.6(3) . . ?
N40 Fe1 N51 79.2(4) . . ?
C3AA Fe2 C2AA 89.6(3) . . ?
C3AA Fe2 N11 174.5(2) . . ?
C3AA Fe2 N12 94.2(2) . . ?
C3AA Fe2 N13 89.4(2) . . ?
C3AA Fe2 N14 92.5(2) . . ?
C2AA Fe2 N11 90.0(2) . . ?
C2AA Fe2 N12 91.2(3) . . ?
C2AA Fe2 N13 176.0(3) . . ?
C2AA Fe2 N14 95.4(3) . . ?
N12 Fe2 N11 80.3(2) . . ?
N12 Fe2 N13 92.8(2) . . ?
N12 Fe2 N14 170.6(2) . . ?
N13 Fe2 N11 91.4(2) . . ?
N14 Fe2 N11 93.0(2) . . ?
N14 Fe2 N13 80.8(2) . . ?
N7 Mn1 N1 88.51(19) . . ?
N7 Mn1 N9 87.9(2) . . ?
N8 Mn1 N1 87.0(2) . . ?
N8 Mn1 N7 81.6(2) . . ?
N8 Mn1 N9 86.92(19) . . ?
N9 Mn1 N1 173.3(2) . . ?
O1 Mn1 N1 91.9(2) . . ?
O1 Mn1 N7 91.4(2) . . ?
O1 Mn1 N8 172.9(2) . . ?
O1 Mn1 N9 93.82(19) . . ?
O1 Mn1 O2 94.0(2) . . ?
O2 Mn1 N1 90.74(19) . . ?
O2 Mn1 N7 174.6(2) . . ?
O2 Mn1 N8 93.0(2) . . ?
O2 Mn1 N9 92.3(2) . . ?
N1 C1 Fe1 177.9(6) . . ?
N2 C2 Fe1 179.0(7) . . ?
C4 C3 H3 118.3 . . ?
C4 C3 N3 123.5(7) . . ?
N3 C3 H3 118.3 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(8) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.1(7) . . ?
C6 C5 H5 121.0 . . ?
C5 C6 H6 120.9 . . ?
C7 C6 C5 118.3(7) . . ?
C7 C6 H6 120.9 . . ?
C6 C7 C3BA 124.1(7) . . ?
N3 C7 C6 122.3(6) . . ?
N3 C7 C3BA 113.6(6) . . ?
C9 C3BA C7 124.0(6) . . ?
N4 C3BA C7 115.1(6) . . ?
N4 C3BA C9 120.8(6) . . ?
C3BA C9 H9 120.4 . . ?
C10 C9 C3BA 119.2(8) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(8) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.3(8) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 118.6 . . ?
N4 C12 C11 122.7(7) . . ?
N4 C12 H12 118.6 . . ?
C28 C23 C24 116.6(7) . . ?
O1 C23 C24 118.0(9) . . ?
O1 C23 C28 125.4(7) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(9) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(9) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(9) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.2(10) . . ?
C28 C27 H27 118.9 . . ?
C23 C28 C27 118.8(8) . . ?
C23 C28 C29 122.0(7) . . ?
C27 C28 C29 119.2(9) . . ?
C28 C29 H29 117.7 . . ?
N7 C29 C28 124.6(9) . . ?
N7 C29 H29 117.7 . . ?
C31 C30 H30 107.9 . . ?
C54 C30 H30 107.9 . . ?
C54 C30 C31 112.1(6) . . ?
N7 C30 H30 107.9 . . ?
N7 C30 C31 115.3(6) . . ?
N7 C30 C54 105.4(5) . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 C30 109.3(6) . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 C31 110.3(7) . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C32 C33 C34 111.8(6) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C33 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
C54 C34 C33 108.1(6) . . ?
C54 C34 H34A 110.1 . . ?
C54 C34 H34B 110.1 . . ?
C30 C54 C34 111.6(5) . . ?
C30 C54 H54 107.5 . . ?
C34 C54 H54 107.5 . . ?
N8 C54 C30 106.5(5) . . ?
N8 C54 C34 116.0(5) . . ?
N8 C54 H54 107.5 . . ?
C37 C53 H53 117.7 . . ?
N8 C53 H53 117.7 . . ?
N8 C53 C37 124.7(6) . . ?
C38 C37 C53 116.8(6) . . ?
C38 C37 C52 119.2(6) . . ?
C52 C37 C53 123.9(6) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 119.9(8) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 119.9(7) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 118.9 . . ?
C73 C40 C39 122.3(8) . . ?
C73 C40 H40 118.9 . . ?
C40 C73 H73 120.5 . . ?
C40 C73 C52 118.9(8) . . ?
C52 C73 H73 120.5 . . ?
C73 C52 C37 119.7(6) . . ?
O2 C52 C37 123.6(6) . . ?
O2 C52 C73 116.7(6) . . ?
N9 C3AA Fe2 177.0(5) . . ?
N10 C2AA Fe2 178.4(6) . . ?
C70 C71 H71 118.9 . . ?
N11 C71 H71 118.9 . . ?
N11 C71 C70 122.1(8) . . ?
C71 C70 H70 121.2 . . ?
C69 C70 C71 117.6(8) . . ?
C69 C70 H70 121.2 . . ?
C70 C69 H69 119.1 . . ?
C70 C69 C68 121.8(8) . . ?
C68 C69 H69 119.1 . . ?
C69 C68 H68 121.8 . . ?
C67 C68 C69 116.5(9) . . ?
C67 C68 H68 121.8 . . ?
C68 C67 C72 123.7(7) . . ?
N11 C67 C68 123.3(7) . . ?
N11 C67 C72 112.9(5) . . ?
C51 C72 C67 123.3(6) . . ?
N12 C72 C67 114.0(6) . . ?
N12 C72 C51 122.7(6) . . ?
C72 C51 H51 119.8 . . ?
C57 C51 C72 120.3(7) . . ?
C57 C51 H51 119.8 . . ?
C51 C57 H57 121.5 . . ?
C51 C57 C56 117.0(8) . . ?
C56 C57 H57 121.5 . . ?
C57 C56 H56 119.7 . . ?
C55 C56 C57 120.7(7) . . ?
C55 C56 H56 119.7 . . ?
C56 C55 H55 119.6 . . ?
N12 C55 C56 120.8(7) . . ?
N12 C55 H55 119.6 . . ?
C58 C7AA H7AA 119.4 . . ?
N13 C7AA H7AA 119.4 . . ?
N13 C7AA C58 121.2(7) . . ?
C7AA C58 H58 120.0 . . ?
C59 C58 C7AA 120.1(8) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.1(6) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.9 . . ?
C61 C60 C59 118.2(7) . . ?
C61 C60 H60 120.9 . . ?
C60 C61 C62 124.8(6) . . ?
N13 C61 C60 120.6(7) . . ?
N13 C61 C62 114.5(5) . . ?
C63 C62 C61 124.3(7) . . ?
N14 C62 C61 116.1(6) . . ?
N14 C62 C63 119.7(8) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 119.9(8) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.6(9) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 119.9 . . ?
C64 C65 C66 120.2(10) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 119.9 . . ?
N14 C66 C65 120.1(8) . . ?
N14 C66 H66 119.9 . . ?
C1 N1 Mn1 141.6(5) . . ?
C3 N3 Fe1 127.3(5) . . ?
C3 N3 C7 117.8(6) . . ?
C7 N3 Fe1 114.9(4) . . ?
C3BA N4 Fe1 115.4(4) . . ?
C12 N4 Fe1 127.0(5) . . ?
C12 N4 C3BA 117.6(6) . . ?
C29 N7 Mn1 126.1(6) . . ?
C29 N7 C30 122.1(6) . . ?
C30 N7 Mn1 111.8(4) . . ?
C54 N8 Mn1 113.3(4) . . ?
C53 N8 Mn1 123.7(4) . . ?
C53 N8 C54 123.0(5) . . ?
C3AA N9 Mn1 141.7(5) . . ?
C71 N11 Fe2 126.0(5) . . ?
C71 N11 C67 118.6(6) . . ?
C67 N11 Fe2 115.4(4) . . ?
C72 N12 Fe2 116.6(4) . . ?
C72 N12 C55 118.3(6) . . ?
C55 N12 Fe2 125.0(4) . . ?
C7AA N13 Fe2 125.7(5) . . ?
C61 N13 Fe2 114.4(4) . . ?
C61 N13 C7AA 119.8(6) . . ?
C62 N14 Fe2 114.1(5) . . ?
C66 N14 Fe2 126.6(5) . . ?
C66 N14 C62 119.3(7) . . ?
C23 O1 Mn1 125.6(6) . . ?
C52 O2 Mn1 126.0(4) . . ?
F1 P1 F4 88.7(5) . . ?
F2 P1 F1 91.1(5) . . ?
F2 P1 F4 86.9(5) . . ?
F3 P1 F1 89.8(4) . . ?
F3 P1 F2 89.1(5) . . ?
F3 P1 F4 175.7(5) . . ?
F3 P1 F6 89.3(5) . . ?
F5 P1 F1 177.1(5) . . ?
F5 P1 F2 86.3(4) . . ?
F5 P1 F3 91.2(4) . . ?
F5 P1 F4 90.2(5) . . ?
F5 P1 F6 89.2(5) . . ?
F6 P1 F1 93.5(5) . . ?
F6 P1 F2 175.1(5) . . ?
F6 P1 F4 94.8(6) . . ?
C95 N90 Fe1 116.6(5) . . ?
C95 N90 C91 120.0 . . ?
C91 N90 Fe1 123.3(5) . . ?
N90 C95 C94 120.0 . . ?
N90 C95 C97 112.6(7) . . ?
C94 C95 C97 127.4(7) . . ?
C95 C94 H94 120.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C94 C93 C92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C92 H92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C91 C92 H92 120.0 . . ?
N90 C91 H91 120.0 . . ?
C92 C91 N90 120.0 . . ?
C92 C91 H91 120.0 . . ?
N96 C97 C95 117.4(7) . . ?
N96 C97 C98 120.0 . . ?
C98 C97 C95 122.6(7) . . ?
C97 N96 Fe1 110.0(5) . . ?
C101 N96 Fe1 129.9(5) . . ?
C101 N96 C97 120.0 . . ?
N96 C101 H101 120.0 . . ?
N96 C101 C100 120.0 . . ?
C100 C101 H101 120.0 . . ?
C101 C100 H100 120.0 . . ?
C99 C100 C101 120.0 . . ?
C99 C100 H100 120.0 . . ?
C100 C99 H99 120.0 . . ?
C98 C99 C100 120.0 . . ?
C98 C99 H99 120.0 . . ?
C97 C98 H98 120.0 . . ?
C99 C98 C97 120.0 . . ?
C99 C98 H98 120.0 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 N51 120.0 . . ?
N51 C50 H50 120.0 . . ?
C50 N51 Fe1 126.5(5) . . ?
C50 N51 C46 120.0 . . ?
C46 N51 Fe1 113.5(5) . . ?
N51 C46 C45 113.3(7) . . ?
C47 C46 N51 120.0 . . ?
C47 C46 C45 126.7(7) . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 N40 120.0 . . ?
N40 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 123.5(7) . . ?
C44 C45 N40 120.0 . . ?
N40 C45 C46 116.5(7) . . ?
C41 N40 Fe1 122.7(5) . . ?
C45 N40 Fe1 117.3(5) . . ?
C45 N40 C41 120.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.392 0.000 -0.749 1224.2 206.8 'diethyl ether'
2 -0.497 0.500 -0.558 1224.2 206.8 'diethyl ether'


_olex2_submission_special_instructions 'No special instructions were received'
