# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mo_CHEM0434_sq
_database_code_depnum_ccdc_archive 'CCDC 1854823'
loop_
_audit_author_name
_audit_author_address
'Jie-Sheng Huang'
;The University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2019-10-26 deposited with the CCDC.	2019-12-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H54 N4 O Ru, C H4 O, C H2 CL2'
_chemical_formula_sum            'C61 H60 Cl2 N4 O2 Ru'
_chemical_formula_weight         1053.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.5545(10)
_cell_length_b                   17.3432(16)
_cell_length_c                   25.028(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.757(2)
_cell_angle_gamma                90
_cell_volume                     4990.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    531
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      22.5

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    0.471
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3813
_exptl_absorpt_correction_T_max  0.4901
_exptl_absorpt_process_details   'SADABS 2014/5 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            148426
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.1219
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.213
_diffrn_reflns_theta_max         25.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9219
_reflns_number_gt                7352
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.170  0.085  0.544       107        32 ' '
   2 -0.170  0.415  0.044       108        32 ' '
   3  0.170  0.585  0.956       108        32 ' '
   4  0.171  0.915  0.456       108        32 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           
A disordered dichloromethane solvent molecule presents in each 
asymmetric unit. Refinement on the disordered solvent model can 
be converge only with significant number of restraints.
PLATON/SQUEEZE calculation provide the void electron counts consistent
with a dichloromethane molecule per asymmetric unit.   
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+12.8644P] 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         9219
_refine_ls_number_parameters     615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.43430(2) 0.73163(2) 0.37480(2) 0.01312(8) Uani 1 1 d . . . . .
N1 N 0.4573(2) 0.74631(15) 0.29546(10) 0.0157(6) Uani 1 1 d . . . . .
N2 N 0.2692(2) 0.69172(15) 0.35350(10) 0.0144(6) Uani 1 1 d . . . . .
N3 N 0.4024(2) 0.72953(16) 0.45383(10) 0.0171(6) Uani 1 1 d . . . . .
N4 N 0.5903(2) 0.78481(14) 0.39610(10) 0.0138(6) Uani 1 1 d . . . . .
C1 C 0.5014(3) 0.63431(19) 0.37586(12) 0.0161(7) Uani 1 1 d . . . . .
C2 C 0.4630(3) 0.5698(2) 0.33755(13) 0.0222(8) Uani 1 1 d . . . . .
H2 H 0.3928 0.5862 0.3136 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5628(3) 0.5503(2) 0.30340(14) 0.0299(9) Uani 1 1 d . . . . .
H3A H 0.5384 0.5084 0.2778 0.036 Uiso 1 1 calc R U . . .
H3B H 0.5822 0.5961 0.2825 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6688(3) 0.5250(2) 0.33992(16) 0.0346(10) Uani 1 1 d . . . . .
H4 H 0.7337 0.5123 0.3178 0.041 Uiso 1 1 calc R U . . .
C5 C 0.7063(3) 0.5911(2) 0.37856(18) 0.0386(10) Uani 1 1 d . . . . .
H5A H 0.7262 0.6371 0.3579 0.046 Uiso 1 1 calc R U . . .
H5B H 0.7762 0.5757 0.4023 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6067(3) 0.6107(2) 0.41265(14) 0.0253(8) Uani 1 1 d . . . . .
H6 H 0.6308 0.6540 0.4378 0.030 Uiso 1 1 calc R U . . .
C7 C 0.5767(4) 0.5394(2) 0.44479(15) 0.0370(10) Uani 1 1 d . . . . .
H7A H 0.6451 0.5240 0.4695 0.044 Uiso 1 1 calc R U . . .
H7B H 0.5121 0.5516 0.4665 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5413(4) 0.4733(2) 0.40631(15) 0.0350(10) Uani 1 1 d . . . . .
H8 H 0.5223 0.4266 0.4272 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4336(3) 0.4989(2) 0.37021(15) 0.0315(9) Uani 1 1 d . . . . .
H9A H 0.3701 0.5117 0.3925 0.038 Uiso 1 1 calc R U . . .
H9B H 0.4067 0.4564 0.3456 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6390(4) 0.4542(2) 0.37163(16) 0.0375(10) Uani 1 1 d . . . . .
H10A H 0.7087 0.4369 0.3948 0.045 Uiso 1 1 calc R U . . .
H10B H 0.6142 0.4118 0.3466 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5555(3) 0.7737(2) 0.27511(12) 0.0186(7) Uani 1 1 d . . . . .
C12 C 0.5410(3) 0.7676(2) 0.21759(13) 0.0240(8) Uani 1 1 d . . . . .
H12 H 0.5961 0.7820 0.1937 0.029 Uiso 1 1 calc R U . . .
C13 C 0.4349(3) 0.7376(2) 0.20375(13) 0.0242(8) Uani 1 1 d . . . . .
H13 H 0.4014 0.7270 0.1683 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3815(3) 0.72431(19) 0.25223(12) 0.0169(7) Uani 1 1 d . . . . .
C15 C 0.2701(3) 0.69398(19) 0.25500(12) 0.0169(7) Uani 1 1 d . . . . .
C16 C 0.1996(3) 0.67640(19) 0.20275(12) 0.0174(7) Uani 1 1 d . . . . .
C17 C 0.1573(3) 0.7355(2) 0.16889(13) 0.0244(8) Uani 1 1 d . . . . .
H17 H 0.1749 0.7875 0.1786 0.029 Uiso 1 1 calc R U . . .
C18 C 0.0900(3) 0.7203(2) 0.12123(14) 0.0287(9) Uani 1 1 d . . . . .
H18 H 0.0615 0.7618 0.0989 0.034 Uiso 1 1 calc R U . . .
C19 C 0.0637(3) 0.6459(3) 0.10563(14) 0.0315(9) Uani 1 1 d . . . . .
C20 C 0.1061(3) 0.5862(2) 0.13914(15) 0.0352(10) Uani 1 1 d . . . . .
H20 H 0.0891 0.5343 0.1291 0.042 Uiso 1 1 calc R U . . .
C21 C 0.1731(3) 0.6017(2) 0.18728(14) 0.0267(8) Uani 1 1 d . . . . .
H21 H 0.2010 0.5602 0.2098 0.032 Uiso 1 1 calc R U . . .
C22 C -0.0126(4) 0.6293(3) 0.05430(16) 0.0507(13) Uani 1 1 d . . . . .
H22A H 0.0072 0.6649 0.0262 0.076 Uiso 1 1 calc R U . . .
H22B H -0.0944 0.6362 0.0604 0.076 Uiso 1 1 calc R U . . .
H22C H 0.0000 0.5761 0.0430 0.076 Uiso 1 1 calc R U . . .
C23 C 0.2186(3) 0.67918(18) 0.30199(12) 0.0154(7) Uani 1 1 d . . . . .
C24 C 0.1039(3) 0.64846(19) 0.30457(12) 0.0172(7) Uani 1 1 d . . . . .
H24 H 0.0502 0.6349 0.2748 0.021 Uiso 1 1 calc R U . . .
C25 C 0.0860(3) 0.64234(19) 0.35662(13) 0.0186(7) Uani 1 1 d . . . . .
H25 H 0.0180 0.6230 0.3703 0.022 Uiso 1 1 calc R U . . .
C26 C 0.1890(3) 0.67051(19) 0.38786(12) 0.0156(7) Uani 1 1 d . . . . .
C27 C 0.2040(3) 0.67515(19) 0.44399(12) 0.0164(7) Uani 1 1 d . . . . .
C28 C 0.1070(3) 0.64879(19) 0.47498(12) 0.0166(7) Uani 1 1 d . . . . .
C29 C -0.0029(3) 0.6827(2) 0.46912(13) 0.0200(7) Uani 1 1 d . . . . .
H29 H -0.0186 0.7235 0.4441 0.024 Uiso 1 1 calc R U . . .
C30 C -0.0897(3) 0.6576(2) 0.49945(13) 0.0216(8) Uani 1 1 d . . . . .
H30 H -0.1644 0.6809 0.4944 0.026 Uiso 1 1 calc R U . . .
C31 C -0.0696(3) 0.5988(2) 0.53715(13) 0.0201(7) Uani 1 1 d . . . . .
C32 C 0.0400(3) 0.5658(2) 0.54275(13) 0.0207(8) Uani 1 1 d . . . . .
H32 H 0.0560 0.5256 0.5683 0.025 Uiso 1 1 calc R U . . .
C33 C 0.1263(3) 0.58945(19) 0.51232(13) 0.0194(7) Uani 1 1 d . . . . .
H33 H 0.2002 0.5649 0.5169 0.023 Uiso 1 1 calc R U . . .
C34 C -0.1634(3) 0.5715(2) 0.57053(15) 0.0288(9) Uani 1 1 d . . . . .
H34A H -0.2394 0.5763 0.5496 0.043 Uiso 1 1 calc R U . . .
H34B H -0.1621 0.6031 0.6031 0.043 Uiso 1 1 calc R U . . .
H34C H -0.1494 0.5175 0.5806 0.043 Uiso 1 1 calc R U . . .
C35 C 0.3039(3) 0.70379(19) 0.47433(12) 0.0173(7) Uani 1 1 d . . . . .
C36 C 0.3156(3) 0.7143(2) 0.53163(13) 0.0217(8) Uani 1 1 d . . . . .
H36 H 0.2595 0.7013 0.5554 0.026 Uiso 1 1 calc R U . . .
C37 C 0.4206(3) 0.7458(2) 0.54520(13) 0.0228(8) Uani 1 1 d . . . . .
H37 H 0.4525 0.7593 0.5804 0.027 Uiso 1 1 calc R U . . .
C38 C 0.4757(3) 0.75547(18) 0.49682(12) 0.0162(7) Uani 1 1 d . . . . .
C39 C 0.5848(3) 0.78974(18) 0.49412(12) 0.0177(7) Uani 1 1 d . . . . .
C40 C 0.6486(3) 0.8133(2) 0.54647(12) 0.0197(7) Uani 1 1 d . . . . .
C41 C 0.7020(3) 0.7590(2) 0.58130(13) 0.0247(8) Uani 1 1 d . . . . .
H41 H 0.6990 0.7061 0.5715 0.030 Uiso 1 1 calc R U . . .
C42 C 0.7600(3) 0.7808(2) 0.63035(13) 0.0274(9) Uani 1 1 d . . . . .
H42 H 0.7969 0.7426 0.6533 0.033 Uiso 1 1 calc R U . . .
C43 C 0.7646(3) 0.8565(2) 0.64607(14) 0.0327(9) Uani 1 1 d . . . . .
C44 C 0.7116(4) 0.9104(3) 0.61115(16) 0.0460(12) Uani 1 1 d . . . . .
H44 H 0.7144 0.9633 0.6211 0.055 Uiso 1 1 calc R U . . .
C45 C 0.6545(4) 0.8895(2) 0.56212(15) 0.0381(10) Uani 1 1 d . . . . .
H45 H 0.6190 0.9280 0.5390 0.046 Uiso 1 1 calc R U . . .
C46 C 0.8259(4) 0.8799(3) 0.70002(16) 0.0534(13) Uani 1 1 d . . . . .
H46A H 0.8956 0.8481 0.7081 0.080 Uiso 1 1 calc R U . . .
H46B H 0.7734 0.8724 0.7280 0.080 Uiso 1 1 calc R U . . .
H46C H 0.8484 0.9343 0.6989 0.080 Uiso 1 1 calc R U . . .
C47 C 0.6361(3) 0.80417(19) 0.44723(12) 0.0181(7) Uani 1 1 d . . . . .
C48 C 0.7465(3) 0.8415(2) 0.44444(13) 0.0209(8) Uani 1 1 d . . . . .
H48 H 0.7964 0.8605 0.4740 0.025 Uiso 1 1 calc R U . . .
C49 C 0.7661(3) 0.8448(2) 0.39257(13) 0.0214(8) Uani 1 1 d . . . . .
H49 H 0.8323 0.8666 0.3787 0.026 Uiso 1 1 calc R U . . .
C50 C 0.6684(3) 0.80890(19) 0.36166(12) 0.0170(7) Uani 1 1 d . . . . .
C51 C 0.6542(3) 0.80290(19) 0.30557(12) 0.0176(7) Uani 1 1 d . . . . .
C52 C 0.7516(3) 0.8334(2) 0.27686(12) 0.0182(7) Uani 1 1 d . . . . .
C53 C 0.8613(3) 0.7999(2) 0.28293(14) 0.0238(8) Uani 1 1 d . . . . .
H53 H 0.8738 0.7546 0.3041 0.029 Uiso 1 1 calc R U . . .
C54 C 0.9530(3) 0.8315(2) 0.25870(14) 0.0252(8) Uani 1 1 d . . . . .
H54 H 1.0270 0.8073 0.2634 0.030 Uiso 1 1 calc R U . . .
C55 C 0.9389(3) 0.8979(2) 0.22777(13) 0.0230(8) Uani 1 1 d . . . . .
C56 C 0.8290(3) 0.9309(2) 0.22112(13) 0.0236(8) Uani 1 1 d . . . . .
H56 H 0.8167 0.9760 0.1997 0.028 Uiso 1 1 calc R U . . .
C57 C 0.7368(3) 0.8993(2) 0.24515(13) 0.0224(8) Uani 1 1 d . . . . .
H57 H 0.6625 0.9230 0.2399 0.027 Uiso 1 1 calc R U . . .
C58 C 1.0389(3) 0.9332(2) 0.20223(16) 0.0349(9) Uani 1 1 d . . . . .
H58A H 1.0448 0.9093 0.1671 0.052 Uiso 1 1 calc R U . . .
H58B H 1.1113 0.9247 0.2254 0.052 Uiso 1 1 calc R U . . .
H58C H 1.0256 0.9887 0.1975 0.052 Uiso 1 1 calc R U . . .
O1 O 0.3584(2) 0.85828(16) 0.36972(10) 0.0289(6) Uani 1 1 d . . . . .
C60 C 0.2929(5) 0.8836(3) 0.32136(19) 0.0618(15) Uani 1 1 d . . . . .
H60A H 0.3453 0.8912 0.2934 0.093 Uiso 1 1 calc R U . . .
H60B H 0.2539 0.9323 0.3280 0.093 Uiso 1 1 calc R U . . .
H60C H 0.2346 0.8445 0.3095 0.093 Uiso 1 1 calc R U . . .
H1O H 0.408(5) 0.888(3) 0.381(2) 0.08(2) Uiso 1 1 d . . . . .
O2 O 0.5235(3) 0.96813(19) 0.39698(14) 0.0587(9) Uani 1 1 d . . . . .
H2O H 0.5385 0.9864 0.4280 0.088 Uiso 1 1 calc R U . . .
C59 C 0.5670(5) 1.0182(4) 0.3590(2) 0.0774(17) Uani 1 1 d . . . . .
H59A H 0.6133 0.9885 0.3355 0.116 Uiso 1 1 calc R U . . .
H59B H 0.6159 1.0578 0.3779 0.116 Uiso 1 1 calc R U . . .
H59C H 0.5018 1.0429 0.3375 0.116 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.856(3) . ?
Ru1 N1 2.045(3) . ?
Ru1 N4 2.047(2) . ?
Ru1 N3 2.048(2) . ?
Ru1 N2 2.049(3) . ?
Ru1 O1 2.364(3) . ?
N1 C11 1.374(4) . ?
N1 C14 1.376(4) . ?
N2 C26 1.376(4) . ?
N2 C23 1.378(4) . ?
N3 C35 1.370(4) . ?
N3 C38 1.376(4) . ?
N4 C50 1.374(4) . ?
N4 C47 1.376(4) . ?
C1 C6 1.507(4) . ?
C1 C2 1.511(5) . ?
C2 C9 1.533(5) . ?
C2 C3 1.541(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.517(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C10 1.520(6) . ?
C4 C5 1.535(5) . ?
C4 H4 1.0000 . ?
C5 C6 1.538(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.534(5) . ?
C6 H6 1.0000 . ?
C7 C8 1.527(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.527(6) . ?
C8 C9 1.529(5) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C51 1.402(4) . ?
C11 C12 1.436(4) . ?
C12 C13 1.345(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.434(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(4) . ?
C15 C23 1.394(4) . ?
C15 C16 1.501(4) . ?
C16 C21 1.378(5) . ?
C16 C17 1.388(5) . ?
C17 C18 1.383(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(6) . ?
C19 C22 1.511(5) . ?
C20 C21 1.391(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.436(4) . ?
C24 C25 1.344(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.442(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.401(4) . ?
C27 C35 1.407(4) . ?
C27 C28 1.497(4) . ?
C28 C33 1.393(5) . ?
C28 C29 1.394(5) . ?
C29 C30 1.387(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(5) . ?
C31 C34 1.509(5) . ?
C32 C33 1.377(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.438(4) . ?
C36 C37 1.344(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.433(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(5) . ?
C39 C47 1.390(4) . ?
C39 C40 1.494(4) . ?
C40 C45 1.378(5) . ?
C40 C41 1.385(5) . ?
C41 C42 1.391(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.371(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(6) . ?
C43 C46 1.516(5) . ?
C44 C45 1.382(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.438(5) . ?
C48 C49 1.341(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.444(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.401(4) . ?
C51 C52 1.491(4) . ?
C52 C53 1.389(5) . ?
C52 C57 1.392(5) . ?
C53 C54 1.385(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(5) . ?
C55 C58 1.506(5) . ?
C56 C57 1.388(5) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O1 C60 1.431(5) . ?
O1 H1O 0.80(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O2 C59 1.415(6) . ?
O2 H2O 0.8400 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 N1 91.86(12) . . ?
C1 Ru1 N4 92.89(12) . . ?
N1 Ru1 N4 90.01(10) . . ?
C1 Ru1 N3 94.89(12) . . ?
N1 Ru1 N3 173.25(11) . . ?
N4 Ru1 N3 89.73(10) . . ?
C1 Ru1 N2 94.19(12) . . ?
N1 Ru1 N2 89.86(10) . . ?
N4 Ru1 N2 172.91(10) . . ?
N3 Ru1 N2 89.56(10) . . ?
C1 Ru1 O1 176.16(12) . . ?
N1 Ru1 O1 85.16(9) . . ?
N4 Ru1 O1 84.69(10) . . ?
N3 Ru1 O1 88.10(10) . . ?
N2 Ru1 O1 88.24(10) . . ?
C11 N1 C14 106.8(3) . . ?
C11 N1 Ru1 126.5(2) . . ?
C14 N1 Ru1 126.5(2) . . ?
C26 N2 C23 107.1(3) . . ?
C26 N2 Ru1 126.5(2) . . ?
C23 N2 Ru1 126.4(2) . . ?
C35 N3 C38 106.4(2) . . ?
C35 N3 Ru1 127.2(2) . . ?
C38 N3 Ru1 126.4(2) . . ?
C50 N4 C47 107.0(3) . . ?
C50 N4 Ru1 126.2(2) . . ?
C47 N4 Ru1 126.8(2) . . ?
C6 C1 C2 110.7(3) . . ?
C6 C1 Ru1 124.5(2) . . ?
C2 C1 Ru1 124.7(2) . . ?
C1 C2 C9 108.8(3) . . ?
C1 C2 C3 109.0(3) . . ?
C9 C2 C3 109.7(3) . . ?
C1 C2 H2 109.7 . . ?
C9 C2 H2 109.7 . . ?
C3 C2 H2 109.7 . . ?
C4 C3 C2 109.5(3) . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C3 C4 C10 109.6(3) . . ?
C3 C4 C5 108.9(3) . . ?
C10 C4 C5 109.8(3) . . ?
C3 C4 H4 109.5 . . ?
C10 C4 H4 109.5 . . ?
C5 C4 H4 109.5 . . ?
C4 C5 C6 109.6(3) . . ?
C4 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C1 C6 C7 109.2(3) . . ?
C1 C6 C5 108.9(3) . . ?
C7 C6 C5 109.5(3) . . ?
C1 C6 H6 109.7 . . ?
C7 C6 H6 109.7 . . ?
C5 C6 H6 109.7 . . ?
C8 C7 C6 109.6(3) . . ?
C8 C7 H7A 109.8 . . ?
C6 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C7 C8 C10 110.8(3) . . ?
C7 C8 C9 107.8(3) . . ?
C10 C8 C9 109.3(3) . . ?
C7 C8 H8 109.7 . . ?
C10 C8 H8 109.7 . . ?
C9 C8 H8 109.7 . . ?
C8 C9 C2 109.7(3) . . ?
C8 C9 H9A 109.7 . . ?
C2 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C2 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C4 C10 C8 109.9(3) . . ?
C4 C10 H10A 109.7 . . ?
C8 C10 H10A 109.7 . . ?
C4 C10 H10B 109.7 . . ?
C8 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N1 C11 C51 125.5(3) . . ?
N1 C11 C12 109.2(3) . . ?
C51 C11 C12 125.4(3) . . ?
C13 C12 C11 107.4(3) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C12 C13 C14 107.6(3) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
N1 C14 C15 125.6(3) . . ?
N1 C14 C13 109.1(3) . . ?
C15 C14 C13 125.3(3) . . ?
C23 C15 C14 125.7(3) . . ?
C23 C15 C16 117.2(3) . . ?
C14 C15 C16 117.1(3) . . ?
C21 C16 C17 117.9(3) . . ?
C21 C16 C15 121.4(3) . . ?
C17 C16 C15 120.6(3) . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 118.3(3) . . ?
C18 C19 C22 121.0(4) . . ?
C20 C19 C22 120.8(4) . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 120.9(3) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 C15 125.6(3) . . ?
N2 C23 C24 108.9(3) . . ?
C15 C23 C24 125.5(3) . . ?
C25 C24 C23 107.8(3) . . ?
C25 C24 H24 126.1 . . ?
C23 C24 H24 126.1 . . ?
C24 C25 C26 107.5(3) . . ?
C24 C25 H25 126.3 . . ?
C26 C25 H25 126.3 . . ?
N2 C26 C27 126.0(3) . . ?
N2 C26 C25 108.8(3) . . ?
C27 C26 C25 125.1(3) . . ?
C26 C27 C35 125.0(3) . . ?
C26 C27 C28 118.6(3) . . ?
C35 C27 C28 116.4(3) . . ?
C33 C28 C29 117.7(3) . . ?
C33 C28 C27 119.7(3) . . ?
C29 C28 C27 122.6(3) . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 121.3(3) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C32 C31 C30 117.5(3) . . ?
C32 C31 C34 120.9(3) . . ?
C30 C31 C34 121.6(3) . . ?
C33 C32 C31 121.8(3) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C28 121.0(3) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C27 125.5(3) . . ?
N3 C35 C36 109.5(3) . . ?
C27 C35 C36 124.9(3) . . ?
C37 C36 C35 107.2(3) . . ?
C37 C36 H36 126.4 . . ?
C35 C36 H36 126.4 . . ?
C36 C37 C38 107.5(3) . . ?
C36 C37 H37 126.3 . . ?
C38 C37 H37 126.3 . . ?
N3 C38 C39 125.9(3) . . ?
N3 C38 C37 109.4(3) . . ?
C39 C38 C37 124.6(3) . . ?
C47 C39 C38 125.4(3) . . ?
C47 C39 C40 118.4(3) . . ?
C38 C39 C40 116.2(3) . . ?
C45 C40 C41 117.8(3) . . ?
C45 C40 C39 121.1(3) . . ?
C41 C40 C39 121.0(3) . . ?
C40 C41 C42 121.0(3) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C42 C41 121.0(3) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 117.7(3) . . ?
C42 C43 C46 120.9(4) . . ?
C44 C43 C46 121.4(4) . . ?
C43 C44 C45 121.8(4) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C40 C45 C44 120.6(4) . . ?
C40 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N4 C47 C39 125.7(3) . . ?
N4 C47 C48 109.0(3) . . ?
C39 C47 C48 125.3(3) . . ?
C49 C48 C47 107.6(3) . . ?
C49 C48 H48 126.2 . . ?
C47 C48 H48 126.2 . . ?
C48 C49 C50 107.5(3) . . ?
C48 C49 H49 126.2 . . ?
C50 C49 H49 126.2 . . ?
N4 C50 C51 126.0(3) . . ?
N4 C50 C49 108.8(3) . . ?
C51 C50 C49 125.1(3) . . ?
C50 C51 C11 125.4(3) . . ?
C50 C51 C52 116.0(3) . . ?
C11 C51 C52 118.6(3) . . ?
C53 C52 C57 117.6(3) . . ?
C53 C52 C51 121.6(3) . . ?
C57 C52 C51 120.7(3) . . ?
C54 C53 C52 121.1(3) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 C55 121.4(3) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C54 C55 C56 117.7(3) . . ?
C54 C55 C58 121.5(3) . . ?
C56 C55 C58 120.8(3) . . ?
C55 C56 C57 121.2(3) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C56 C57 C52 121.1(3) . . ?
C56 C57 H57 119.5 . . ?
C52 C57 H57 119.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 O1 Ru1 119.5(2) . . ?
C60 O1 H1O 113(4) . . ?
Ru1 O1 H1O 109(4) . . ?
O1 C60 H60A 109.5 . . ?
O1 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O1 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 O2 H2O 109.5 . . ?
O2 C59 H59A 109.5 . . ?
O2 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O2 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

_refine_diff_density_max         0.888
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.079



# start Validation Reply Form
_vrf_CHEMW03_mo_CHEM0434_sq      
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.95 <> 1.05
RESPONSE: This is due to the PLATON/SQUEEZE treatment of the 
highly disordered dichloromethane solvent molecules. Description is 
provided in the "refine_special_details" section.
;

_vrf_PLAT420_mo_CHEM0434_sq      
;
PROBLEM: D-H Without Acceptor       O2     --  H2O
    ...     Please Check 
RESPONSE: This is the hydroxy proton at the oxygen atom of the 
non-coordinated methanol solvent molecule
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ga_CHEM0721
_database_code_depnum_ccdc_archive 'CCDC 1943321'
loop_
_audit_author_name
_audit_author_address
'Jie-Sheng Huang'
;The University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2019-10-26 deposited with the CCDC.	2019-12-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H52 F4 N4 Os'
_chemical_formula_sum            'C64 H52 F4 N4 Os'
_chemical_formula_weight         1143.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -6.0803 4.9890 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.0536(7)
_cell_length_b                   11.1353(7)
_cell_length_c                   11.8926(7)
_cell_angle_alpha                97.460(3)
_cell_angle_beta                 108.927(4)
_cell_angle_gamma                107.647(3)
_cell_volume                     1276.53(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1172
_cell_measurement_theta_min      2.7504
_cell_measurement_theta_max      66.1097

_exptl_crystal_description       ribbon
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.014
_exptl_absorpt_coefficient_mu    3.501
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5016
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   'Excillum MetalJet D2'
_diffrn_measurement_device_type  
;
'Bruker D8 VENTURE KAPPA goniometer PHOTON II CPAD'
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            8354
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.533
_diffrn_reflns_theta_max         52.978
_diffrn_reflns_theta_full        52.978
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             4387
_reflns_number_gt                4011
_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       'APEX3 v2018.7-2 (Bruker-AXS, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_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)+(0.0432P)²+2.5115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diff
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4387
_refine_ls_number_parameters     362
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.500000 1.000000 0.500000 0.04762(17) Uani 1 2 d DS . P . .
F1 F 0.3313(5) 0.2248(4) 0.0151(4) 0.0832(14) Uani 1 1 d . . . . .
F2 F 0.0557(4) 0.5995(5) 0.9482(4) 0.0884(15) Uani 1 1 d . . . . .
N1 N 0.4004(5) 0.8078(4) 0.4941(4) 0.0394(10) Uani 1 1 d . . . . .
N2 N 0.4532(5) 1.0585(4) 0.6471(4) 0.0383(10) Uani 1 1 d . . . . .
C11 C 0.4405(6) 0.7044(5) 0.3208(5) 0.0380(12) Uani 1 1 d . . . . .
C12 C 0.3911(6) 0.7032(5) 0.4145(5) 0.0371(12) Uani 1 1 d . . . . .
C13 C 0.3210(6) 0.5857(6) 0.4446(5) 0.0453(13) Uani 1 1 d . . . . .
H13 H 0.301241 0.498384 0.404592 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2897(6) 0.6245(6) 0.5398(5) 0.0473(14) Uani 1 1 d . . . . .
H14 H 0.243994 0.568978 0.579579 0.057 Uiso 1 1 calc R U . . .
C15 C 0.3374(6) 0.7647(6) 0.5714(5) 0.0433(13) Uani 1 1 d . . . . .
C16 C 0.3273(6) 0.8435(6) 0.6667(5) 0.0428(13) Uani 1 1 d . . . . .
C17 C 0.3792(6) 0.9790(6) 0.7000(5) 0.0400(12) Uani 1 1 d . . . . .
C18 C 0.3652(6) 1.0611(6) 0.7959(5) 0.0419(13) Uani 1 1 d . . . . .
H18 H 0.318282 1.032076 0.847270 0.050 Uiso 1 1 calc R U . . .
C19 C 0.4296(6) 1.1846(6) 0.7994(5) 0.0411(12) Uani 1 1 d . . . . .
H19 H 0.437284 1.259069 0.854282 0.049 Uiso 1 1 calc R U . . .
C20 C 0.4861(5) 1.1859(5) 0.7053(5) 0.0365(12) Uani 1 1 d . . . . .
C21 C 0.4110(6) 0.5747(5) 0.2397(5) 0.0395(12) Uani 1 1 d . . . . .
C22 C 0.5124(8) 0.5245(7) 0.2518(7) 0.066(2) Uani 1 1 d . . . . .
H22 H 0.601766 0.570917 0.313391 0.079 Uiso 1 1 calc R U . . .
C23 C 0.4854(9) 0.4064(8) 0.1749(8) 0.073(2) Uani 1 1 d . . . . .
H23 H 0.555643 0.371810 0.183022 0.088 Uiso 1 1 calc R U . . .
C24 C 0.3582(8) 0.3419(6) 0.0888(7) 0.0592(18) Uani 1 1 d . . . . .
C25 C 0.2555(7) 0.3881(6) 0.0729(6) 0.0576(17) Uani 1 1 d . . . . .
H25 H 0.166741 0.340853 0.010578 0.069 Uiso 1 1 calc R U . . .
C26 C 0.2831(6) 0.5068(6) 0.1505(6) 0.0484(14) Uani 1 1 d . . . . .
H26 H 0.212256 0.540700 0.141160 0.058 Uiso 1 1 calc R U . . .
C27 C 0.2543(6) 0.7764(6) 0.7414(5) 0.0419(13) Uani 1 1 d . . . . .
C28 C 0.1175(7) 0.6932(7) 0.6871(6) 0.0556(16) Uani 1 1 d . . . . .
H28 H 0.069187 0.677513 0.601202 0.067 Uiso 1 1 calc R U . . .
C29 C 0.0505(7) 0.6328(8) 0.7560(7) 0.0653(19) Uani 1 1 d . . . . .
H29 H -0.043123 0.575562 0.718513 0.078 Uiso 1 1 calc R U . . .
C30 C 0.1220(7) 0.6574(8) 0.8794(7) 0.0590(17) Uani 1 1 d . . . . .
C31 C 0.2557(7) 0.7367(7) 0.9371(6) 0.0538(16) Uani 1 1 d . . . . .
H31 H 0.302324 0.751146 1.023087 0.065 Uiso 1 1 calc R U . . .
C32 C 0.3232(6) 0.7965(6) 0.8670(5) 0.0449(13) Uani 1 1 d . . . . .
H32 H 0.417457 0.851740 0.905570 0.054 Uiso 1 1 calc R U . . .
C1 C 0.6822(8) 0.9954(9) 0.6163(8) 0.0543(15) Uani 0.614(5) 1 d D U P A 1
C2 C 0.7444(9) 0.8952(9) 0.5956(8) 0.057(2) Uani 0.614(5) 1 d D U P A 1
H2 H 0.680735 0.826417 0.518105 0.069 Uiso 0.614(5) 1 calc R U P A 1
C3 C 0.7844(9) 1.0967(9) 0.7331(8) 0.059(2) Uani 0.614(5) 1 d D U P A 1
H3 H 0.747501 1.165697 0.750202 0.070 Uiso 0.614(5) 1 calc R U P A 1
C4 C 0.7687(11) 0.8319(10) 0.7073(8) 0.059(2) Uani 0.614(5) 1 d D U P A 1
H4A H 0.680447 0.792019 0.716488 0.071 Uiso 0.614(5) 1 calc R U P A 1
H4AB H 0.803982 0.762190 0.691907 0.071 Uiso 0.614(5) 1 calc R U P A 1
C5 C 0.8855(9) 0.9645(14) 0.5854(10) 0.070(3) Uani 0.614(5) 1 d D U P A 1
H5A H 0.923368 0.898639 0.564725 0.084 Uiso 0.614(5) 1 calc R U P A 1
H5AB H 0.871029 1.009643 0.518500 0.084 Uiso 0.614(5) 1 calc R U P A 1
C6 C 0.8080(13) 1.0295(12) 0.8422(9) 0.070(3) Uani 0.614(5) 1 d D U P A 1
H6A H 0.870213 1.096222 0.920040 0.085 Uiso 0.614(5) 1 calc R U P A 1
H6AB H 0.719085 0.986954 0.849439 0.085 Uiso 0.614(5) 1 calc R U P A 1
C7 C 0.9237(10) 1.1595(11) 0.7175(13) 0.073(3) Uani 0.614(5) 1 d D U P A 1
H7A H 0.907212 1.195724 0.644616 0.088 Uiso 0.614(5) 1 calc R U P A 1
H7AB H 0.988310 1.231756 0.790644 0.088 Uiso 0.614(5) 1 calc R U P A 1
C8 C 0.8688(10) 0.9312(9) 0.8220(9) 0.071(2) Uani 0.614(5) 1 d D U P A 1
H8 H 0.884095 0.889697 0.892444 0.085 Uiso 0.614(5) 1 calc R U P A 1
C9 C 0.9848(11) 1.0602(10) 0.7025(9) 0.077(3) Uani 0.614(5) 1 d D U P A 1
H9 H 1.075124 1.101217 0.695443 0.092 Uiso 0.614(5) 1 calc R U P A 1
C10 C 1.0063(10) 1.0026(14) 0.8139(11) 0.077(3) Uani 0.614(5) 1 d D U P A 1
H10A H 1.053873 0.941231 0.807545 0.092 Uiso 0.614(5) 1 calc R U P A 1
H10B H 1.065279 1.073304 0.889697 0.092 Uiso 0.614(5) 1 calc R U P A 1
C1B C 0.3188(8) 1.0060(15) 0.3831(12) 0.0543(15) Uani 0.386(5) 1 d D . P A 2
C2B C 0.1812(11) 0.9417(12) 0.3905(12) 0.057(2) Uani 0.386(5) 1 d D . P A 2
H2B H 0.188682 0.890622 0.454016 0.069 Uiso 0.386(5) 1 calc R U P A 2
C3B C 0.3155(15) 1.0804(11) 0.2853(10) 0.059(2) Uani 0.386(5) 1 d D . P A 2
H3B H 0.408986 1.117999 0.283297 0.070 Uiso 0.386(5) 1 calc R U P A 2
C4B C 0.143(2) 1.0613(14) 0.4277(13) 0.059(2) Uani 0.386(5) 1 d D . P A 2
H4BA H 0.054492 1.030240 0.438873 0.071 Uiso 0.386(5) 1 calc R U P A 2
H4BB H 0.214547 1.119161 0.506978 0.071 Uiso 0.386(5) 1 calc R U P A 2
C5B C 0.094(2) 0.8502(14) 0.2577(11) 0.070(3) Uani 0.386(5) 1 d D . P A 2
H5BA H 0.141438 0.794168 0.236052 0.084 Uiso 0.386(5) 1 calc R U P A 2
H5BB H 0.002718 0.793559 0.252893 0.084 Uiso 0.386(5) 1 calc R U P A 2
C6B C 0.2682(14) 1.1911(14) 0.3288(19) 0.070(3) Uani 0.386(5) 1 d D . P A 2
H6BA H 0.335317 1.244671 0.411502 0.085 Uiso 0.386(5) 1 calc R U P A 2
H6BB H 0.265712 1.248450 0.271663 0.085 Uiso 0.386(5) 1 calc R U P A 2
C7B C 0.2118(12) 0.979(2) 0.1609(13) 0.073(3) Uani 0.386(5) 1 d D . P A 2
H7BA H 0.206917 1.019454 0.091177 0.088 Uiso 0.386(5) 1 calc R U P A 2
H7BB H 0.240695 0.904007 0.147298 0.088 Uiso 0.386(5) 1 calc R U P A 2
C8B C 0.1302(13) 1.1358(15) 0.3327(11) 0.071(2) Uani 0.386(5) 1 d D . P A 2
H8B H 0.098345 1.207247 0.354510 0.085 Uiso 0.386(5) 1 calc R U P A 2
C9B C 0.0770(13) 0.9355(14) 0.1728(14) 0.077(3) Uani 0.386(5) 1 d D . P A 2
H9B H 0.006896 0.878857 0.090971 0.092 Uiso 0.386(5) 1 calc R U P A 2
C10B C 0.0275(18) 1.0431(15) 0.2089(14) 0.077(3) Uani 0.386(5) 1 d D . P A 2
H10C H 0.016385 1.092406 0.145204 0.092 Uiso 0.386(5) 1 calc R U P A 2
H10D H -0.063153 1.003662 0.213990 0.092 Uiso 0.386(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 C1B 2.061(7) . ?
Os1 C1B 2.061(7) 2_676 ?
Os1 C1 2.061(7) 2_676 ?
Os1 C1 2.061(7) . ?
Os1 N2 2.062(4) . ?
Os1 N2 2.062(4) 2_676 ?
Os1 N1 2.068(5) 2_676 ?
Os1 N1 2.068(5) . ?
F1 C24 1.362(7) . ?
F2 C30 1.364(7) . ?
N1 C12 1.356(7) . ?
N1 C15 1.375(7) . ?
N2 C17 1.374(7) . ?
N2 C20 1.375(7) . ?
C11 C20 1.381(8) 2_676 ?
C11 C12 1.391(7) . ?
C11 C21 1.507(7) . ?
C12 C13 1.459(8) . ?
C13 C14 1.344(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.441(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(8) . ?
C16 C17 1.390(8) . ?
C16 C27 1.507(7) . ?
C17 C18 1.445(8) . ?
C18 C19 1.331(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.447(7) . ?
C19 H19 0.9500 . ?
C21 C26 1.366(8) . ?
C21 C22 1.373(9) . ?
C22 C23 1.388(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.343(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.352(10) . ?
C25 C26 1.395(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.387(9) . ?
C27 C32 1.391(8) . ?
C28 C29 1.382(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.366(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.352(10) . ?
C31 C32 1.393(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C1 C2 1.510(7) . ?
C1 C3 1.510(7) . ?
C2 C4 1.569(6) . ?
C2 C5 1.569(6) . ?
C2 H2 1.0000 . ?
C3 C6 1.569(6) . ?
C3 C7 1.569(6) . ?
C3 H3 1.0000 . ?
C4 C8 1.481(7) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C9 1.481(7) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C8 1.481(7) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C9 1.481(7) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C10 1.527(8) . ?
C8 H8 1.0000 . ?
C9 C10 1.527(8) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C1B C2B 1.510(7) . ?
C1B C3B 1.510(7) . ?
C2B C5B 1.569(6) . ?
C2B C4B 1.569(6) . ?
C2B H2B 1.0000 . ?
C3B C7B 1.569(6) . ?
C3B C6B 1.569(6) . ?
C3B H3B 1.0000 . ?
C4B C8B 1.481(7) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C9B 1.481(7) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B C8B 1.481(7) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C9B 1.481(7) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B C10B 1.527(8) . ?
C8B H8B 1.0000 . ?
C9B C10B 1.527(8) . ?
C9B H9B 1.0000 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?

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
C1B Os1 C1B 180.0 . 2_676 ?
C1 Os1 C1 180.0(9) 2_676 . ?
C1B Os1 N2 89.2(5) . . ?
C1B Os1 N2 90.8(5) 2_676 . ?
C1 Os1 N2 89.0(3) 2_676 . ?
C1 Os1 N2 91.0(3) . . ?
C1 Os1 N2 91.0(3) 2_676 2_676 ?
C1 Os1 N2 89.0(3) . 2_676 ?
N2 Os1 N2 180.0(3) . 2_676 ?
C1 Os1 N1 89.9(3) 2_676 2_676 ?
C1 Os1 N1 90.1(3) . 2_676 ?
N2 Os1 N1 90.51(18) . 2_676 ?
N2 Os1 N1 89.49(18) 2_676 2_676 ?
C1B Os1 N1 90.6(4) . . ?
C1B Os1 N1 89.4(4) 2_676 . ?
C1 Os1 N1 90.1(3) 2_676 . ?
C1 Os1 N1 89.9(3) . . ?
N2 Os1 N1 89.49(18) . . ?
N2 Os1 N1 90.51(18) 2_676 . ?
N1 Os1 N1 180.0 2_676 . ?
C12 N1 C15 108.8(5) . . ?
C12 N1 Os1 124.9(4) . . ?
C15 N1 Os1 126.2(4) . . ?
C17 N2 C20 108.4(4) . . ?
C17 N2 Os1 126.5(4) . . ?
C20 N2 Os1 125.0(4) . . ?
C20 C11 C12 125.8(5) 2_676 . ?
C20 C11 C21 116.8(5) 2_676 . ?
C12 C11 C21 117.4(5) . . ?
N1 C12 C11 127.1(5) . . ?
N1 C12 C13 108.3(5) . . ?
C11 C12 C13 124.6(5) . . ?
C14 C13 C12 106.8(5) . . ?
C14 C13 H13 126.6 . . ?
C12 C13 H13 126.6 . . ?
C13 C14 C15 108.4(5) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 H14 125.8 . . ?
N1 C15 C16 125.8(5) . . ?
N1 C15 C14 107.6(5) . . ?
C16 C15 C14 126.5(5) . . ?
C17 C16 C15 126.1(5) . . ?
C17 C16 C27 116.5(5) . . ?
C15 C16 C27 117.4(5) . . ?
N2 C17 C16 125.8(5) . . ?
N2 C17 C18 107.8(5) . . ?
C16 C17 C18 126.4(5) . . ?
C19 C18 C17 107.9(5) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
C18 C19 C20 108.3(5) . . ?
C18 C19 H19 125.9 . . ?
C20 C19 H19 125.9 . . ?
N2 C20 C11 126.6(5) . 2_676 ?
N2 C20 C19 107.5(5) . . ?
C11 C20 C19 125.9(5) 2_676 . ?
C26 C21 C22 119.0(6) . . ?
C26 C21 C11 120.2(5) . . ?
C22 C21 C11 120.8(5) . . ?
C21 C22 C23 120.6(7) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 118.8(7) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 122.7(6) . . ?
C23 C24 F1 118.7(7) . . ?
C25 C24 F1 118.7(7) . . ?
C24 C25 C26 118.3(6) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C21 C26 C25 120.7(6) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C32 118.4(5) . . ?
C28 C27 C16 121.1(5) . . ?
C32 C27 C16 120.5(5) . . ?
C29 C28 C27 121.0(6) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 118.4(7) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C31 C30 F2 118.2(6) . . ?
C31 C30 C29 123.2(6) . . ?
F2 C30 C29 118.6(6) . . ?
C30 C31 C32 118.2(6) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
C27 C32 C31 120.8(6) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C2 C1 C3 106.8(7) . . ?
C2 C1 Os1 126.3(6) . . ?
C3 C1 Os1 126.7(5) . . ?
C1 C2 C4 109.1(8) . . ?
C1 C2 C5 108.9(9) . . ?
C4 C2 C5 109.5(8) . . ?
C1 C2 H2 109.8 . . ?
C4 C2 H2 109.8 . . ?
C5 C2 H2 109.8 . . ?
C1 C3 C6 109.0(8) . . ?
C1 C3 C7 109.2(8) . . ?
C6 C3 C7 109.9(9) . . ?
C1 C3 H3 109.6 . . ?
C6 C3 H3 109.6 . . ?
C7 C3 H3 109.6 . . ?
C8 C4 C2 110.5(8) . . ?
C8 C4 H4A 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C8 C4 H4AB 109.5 . . ?
C2 C4 H4AB 109.5 . . ?
H4A C4 H4AB 108.1 . . ?
C9 C5 C2 110.7(9) . . ?
C9 C5 H5A 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C9 C5 H5AB 109.5 . . ?
C2 C5 H5AB 109.5 . . ?
H5A C5 H5AB 108.1 . . ?
C8 C6 C3 110.7(9) . . ?
C8 C6 H6A 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C8 C6 H6AB 109.5 . . ?
C3 C6 H6AB 109.5 . . ?
H6A C6 H6AB 108.1 . . ?
C9 C7 C3 109.9(9) . . ?
C9 C7 H7A 109.7 . . ?
C3 C7 H7A 109.7 . . ?
C9 C7 H7AB 109.7 . . ?
C3 C7 H7AB 109.7 . . ?
H7A C7 H7AB 108.2 . . ?
C4 C8 C6 106.9(9) . . ?
C4 C8 C10 113.2(9) . . ?
C6 C8 C10 107.1(10) . . ?
C4 C8 H8 109.9 . . ?
C6 C8 H8 109.9 . . ?
C10 C8 H8 109.9 . . ?
C5 C9 C7 104.6(10) . . ?
C5 C9 C10 113.9(10) . . ?
C7 C9 C10 109.2(10) . . ?
C5 C9 H9 109.7 . . ?
C7 C9 H9 109.7 . . ?
C10 C9 H9 109.7 . . ?
C8 C10 C9 110.8(9) . . ?
C8 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C2B C1B C3B 114.8(9) . . ?
C2B C1B Os1 123.4(8) . . ?
C3B C1B Os1 121.7(8) . . ?
C1B C2B C5B 102.0(12) . . ?
C1B C2B C4B 102.4(12) . . ?
C5B C2B C4B 117.4(13) . . ?
C1B C2B H2B 111.4 . . ?
C5B C2B H2B 111.4 . . ?
C4B C2B H2B 111.4 . . ?
C1B C3B C7B 105.6(12) . . ?
C1B C3B C6B 102.8(12) . . ?
C7B C3B C6B 115.4(14) . . ?
C1B C3B H3B 110.8 . . ?
C7B C3B H3B 110.8 . . ?
C6B C3B H3B 110.8 . . ?
C8B C4B C2B 111.1(13) . . ?
C8B C4B H4BA 109.4 . . ?
C2B C4B H4BA 109.4 . . ?
C8B C4B H4BB 109.4 . . ?
C2B C4B H4BB 109.4 . . ?
H4BA C4B H4BB 108.0 . . ?
C9B C5B C2B 106.9(12) . . ?
C9B C5B H5BA 110.3 . . ?
C2B C5B H5BA 110.3 . . ?
C9B C5B H5BB 110.3 . . ?
C2B C5B H5BB 110.3 . . ?
H5BA C5B H5BB 108.6 . . ?
C8B C6B C3B 111.0(13) . . ?
C8B C6B H6BA 109.4 . . ?
C3B C6B H6BA 109.4 . . ?
C8B C6B H6BB 109.4 . . ?
C3B C6B H6BB 109.4 . . ?
H6BA C6B H6BB 108.0 . . ?
C9B C7B C3B 105.8(12) . . ?
C9B C7B H7BA 110.6 . . ?
C3B C7B H7BA 110.6 . . ?
C9B C7B H7BB 110.6 . . ?
C3B C7B H7BB 110.6 . . ?
H7BA C7B H7BB 108.7 . . ?
C6B C8B C4B 107.2(14) . . ?
C6B C8B C10B 110.3(13) . . ?
C4B C8B C10B 108.9(14) . . ?
C6B C8B H8B 110.1 . . ?
C4B C8B H8B 110.1 . . ?
C10B C8B H8B 110.1 . . ?
C5B C9B C7B 102.7(16) . . ?
C5B C9B C10B 115.7(15) . . ?
C7B C9B C10B 116.2(16) . . ?
C5B C9B H9B 107.2 . . ?
C7B C9B H9B 107.2 . . ?
C10B C9B H9B 107.2 . . ?
C8B C10B C9B 110.7(14) . . ?
C8B C10B H10C 109.5 . . ?
C9B C10B H10C 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C9B C10B H10D 109.5 . . ?
H10C C10B H10D 108.1 . . ?

_refine_diff_density_max         1.556
_refine_diff_density_min         -2.149
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_ga_CHEM0587
_database_code_depnum_ccdc_archive 'CCDC 1943318'
loop_
_audit_author_name
_audit_author_address
'Jie-Sheng Huang'
;The University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2019-10-26 deposited with the CCDC.	2019-12-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H27 F20 Fe N5'
_chemical_formula_sum            'C59 H27 F20 Fe N5'
_chemical_formula_weight         1241.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.5317(15)
_cell_length_b                   14.347(2)
_cell_length_c                   17.434(3)
_cell_angle_alpha                76.710(5)
_cell_angle_beta                 80.147(4)
_cell_angle_gamma                84.826(4)
_cell_volume                     2522.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1213
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      53.16

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_F_000             1244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.113
_exptl_absorpt_coefficient_mu    2.358
_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3981
_exptl_absorpt_correction_T_max  0.7504
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   'Excillum MetalJet D2'
_diffrn_measurement_device_type  
;
'Bruker D8 VENTURE KAPPA goniometer PHOTON II CPAD'
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            56653
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.293
_diffrn_reflns_theta_max         53.254
_diffrn_reflns_theta_full        53.254
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             17368
_reflns_number_gt                11105
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.988

_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       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2007)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1507P)²+1.4068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.450(12)
_chemical_absolute_configuration .
_refine_ls_number_reflns         17368
_refine_ls_number_parameters     1350
_refine_ls_number_restraints     2893
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0898
_refine_ls_wR_factor_ref         0.2779
_refine_ls_wR_factor_gt          0.2437
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1_1 Fe 0.2982(3) 0.2775(2) 0.75809(16) 0.0599(4) Uani 1 1 d D . . . .
F1_1 F 0.6098(8) 0.5306(4) 0.7898(5) 0.100(2) Uani 1 1 d D . . . .
F2_1 F 0.7239(7) 0.6986(4) 0.7625(5) 0.098(2) Uani 1 1 d D . . . .
F3_1 F 0.6467(7) 0.8513(4) 0.6551(4) 0.0842(18) Uani 1 1 d D . . . .
F4_1 F 0.4572(9) 0.8363(4) 0.5729(5) 0.109(2) Uani 1 1 d D . . . .
F5_1 F 0.3443(8) 0.6682(5) 0.5972(5) 0.096(2) Uani 1 1 d D . . . .
F6_1 F 0.7363(11) 0.0816(9) 0.6600(5) 0.112(3) Uani 1 1 d D . . . .
F7_1 F 0.9350(10) 0.0289(10) 0.5563(7) 0.131(4) Uani 1 1 d D . . . .
F8_1 F 0.9419(9) 0.0983(9) 0.3985(6) 0.116(3) Uani 1 1 d D . . . .
F9_1 F 0.7451(11) 0.2152(9) 0.3435(5) 0.111(3) Uani 1 1 d D . . . .
F10_1 F 0.5455(9) 0.2671(6) 0.4466(5) 0.090(2) Uani 1 1 d D . . . .
F11_1 F 0.2423(7) -0.1074(5) 0.9107(5) 0.0908(19) Uani 1 1 d D . . . .
F12_1 F 0.1240(8) -0.2745(4) 0.9437(5) 0.104(2) Uani 1 1 d D . . . .
F13_1 F -0.0697(8) -0.2930(4) 0.8658(5) 0.100(2) Uani 1 1 d D . . . .
F14_1 F -0.1410(9) -0.1465(5) 0.7508(6) 0.120(3) Uani 1 1 d D . . . .
F15_1 F -0.0254(9) 0.0218(5) 0.7171(5) 0.107(2) Uani 1 1 d D . . . .
F16_1 F 0.0497(8) 0.2718(6) 1.0681(5) 0.090(2) Uani 1 1 d D . . . .
F17_1 F -0.1549(11) 0.3097(8) 1.1756(5) 0.113(3) Uani 1 1 d D . . . .
F18_1 F -0.3525(9) 0.4279(9) 1.1276(6) 0.117(4) Uani 1 1 d D . . . .
F19_1 F -0.3473(8) 0.5116(7) 0.9710(7) 0.104(3) Uani 1 1 d D . . . .
F20_1 F -0.1502(9) 0.4712(7) 0.8634(5) 0.089(2) Uani 1 1 d D . . . .
N1_1 N 0.2469(8) 0.3976(4) 0.7975(5) 0.0640(19) Uani 1 1 d D . . . .
N2_1 N 0.4365(8) 0.3436(5) 0.6760(5) 0.0653(19) Uani 1 1 d D . . . .
N3_1 N 0.3417(8) 0.1586(4) 0.7157(5) 0.068(2) Uani 1 1 d D . . . .
N4_1 N 0.1501(7) 0.2141(5) 0.8331(5) 0.065(2) Uani 1 1 d D . . . .
N5_1 N 0.1632(9) 0.3216(8) 0.6714(6) 0.078(2) Uani 1 1 d D . . . .
C1_1 C 0.1522(9) 0.4108(6) 0.8596(6) 0.065(3) Uani 1 1 d D . . . .
C2_1 C 0.1552(11) 0.5055(7) 0.8731(8) 0.070(4) Uani 1 1 d D . . . .
H2_1 H 0.0981 0.5327 0.9115 0.084 Uiso 1 1 calc R U . . .
C3_1 C 0.2527(10) 0.5484(7) 0.8220(6) 0.063(3) Uani 1 1 d D . . . .
H3_1 H 0.2805 0.6105 0.8188 0.076 Uiso 1 1 calc R U . . .
C4_1 C 0.3076(9) 0.4829(6) 0.7727(6) 0.061(3) Uani 1 1 d D . . . .
C5_1 C 0.4121(9) 0.5001(5) 0.7120(6) 0.063(3) Uani 1 1 d D . . . .
C6_1 C 0.4714(10) 0.4362(6) 0.6664(6) 0.059(3) Uani 1 1 d D . . . .
C7_1 C 0.5803(11) 0.4545(9) 0.6041(7) 0.074(4) Uani 1 1 d D . . . .
H7_1 H 0.6214 0.5135 0.5852 0.089 Uiso 1 1 calc R U . . .
C8_1 C 0.6139(12) 0.3745(8) 0.5774(9) 0.079(4) Uani 1 1 d D . . . .
H8_1 H 0.6829 0.3656 0.5365 0.095 Uiso 1 1 calc R U . . .
C9_1 C 0.5252(9) 0.3045(6) 0.6229(6) 0.062(3) Uani 1 1 d D . . . .
C10_1 C 0.5281(10) 0.2109(5) 0.6135(7) 0.070(4) Uani 1 1 d D . . . .
C11_1 C 0.4431(9) 0.1431(6) 0.6580(6) 0.057(3) Uani 1 1 d D . . . .
C12_1 C 0.4387(13) 0.0483(7) 0.6450(7) 0.072(4) Uani 1 1 d D . . . .
H12_1 H 0.4974 0.0205 0.6077 0.087 Uiso 1 1 calc R U . . .
C13_1 C 0.3389(12) 0.0056(7) 0.6939(8) 0.073(4) Uani 1 1 d D . . . .
H13_1 H 0.3131 -0.0574 0.6983 0.088 Uiso 1 1 calc R U . . .
C14_1 C 0.2785(9) 0.0744(6) 0.7385(6) 0.061(3) Uani 1 1 d D . . . .
C15_1 C 0.1697(9) 0.0579(5) 0.7961(6) 0.062(3) Uani 1 1 d D . . . .
C16_1 C 0.1095(9) 0.1239(6) 0.8393(6) 0.063(3) Uani 1 1 d D . . . .
C17_1 C -0.0059(10) 0.1058(8) 0.8963(7) 0.070(4) Uani 1 1 d D . . . .
H17_1 H -0.0542 0.0500 0.9094 0.084 Uiso 1 1 calc R U . . .
C18_1 C -0.0313(11) 0.1834(8) 0.9272(8) 0.073(4) Uani 1 1 d D . . . .
H18_1 H -0.0994 0.1915 0.9689 0.087 Uiso 1 1 calc R U . . .
C19_1 C 0.0616(9) 0.2527(6) 0.8867(6) 0.062(3) Uani 1 1 d D . . . .
C20_1 C 0.0632(9) 0.3440(5) 0.9003(6) 0.061(3) Uani 1 1 d D . . . .
C21_1 C 0.4735(7) 0.5965(4) 0.6947(5) 0.064(2) Uani 1 1 d DG . . . .
C22_1 C 0.5718(8) 0.6040(4) 0.7365(5) 0.075(3) Uani 1 1 d DG . . . .
C23_1 C 0.6322(7) 0.6900(5) 0.7222(5) 0.070(3) Uani 1 1 d DG . . . .
C24_1 C 0.5942(8) 0.7684(4) 0.6660(5) 0.074(3) Uani 1 1 d DG . . . .
C25_1 C 0.4958(9) 0.7609(4) 0.6242(5) 0.085(3) Uani 1 1 d DG . . . .
C26_1 C 0.4354(7) 0.6749(5) 0.6385(5) 0.083(3) Uani 1 1 d DG . . . .
C27_1 C 0.6388(7) 0.1784(7) 0.5552(4) 0.071(4) Uani 1 1 d DG . . . .
C28_1 C 0.7389(9) 0.1180(8) 0.5840(4) 0.093(5) Uani 1 1 d DG . . . .
C29_1 C 0.8420(8) 0.0906(8) 0.5311(6) 0.095(5) Uani 1 1 d DG . . . .
C30_1 C 0.8450(8) 0.1236(8) 0.4494(5) 0.081(4) Uani 1 1 d DG . . . .
C31_1 C 0.7449(9) 0.1840(7) 0.4206(3) 0.082(4) Uani 1 1 d DG . . . .
C32_1 C 0.6418(7) 0.2115(6) 0.4735(5) 0.068(3) Uani 1 1 d DG . . . .
C33_1 C 0.1095(7) -0.0390(4) 0.8138(5) 0.075(3) Uani 1 1 d DG . . . .
C34_1 C 0.1471(7) -0.1147(5) 0.8725(5) 0.069(2) Uani 1 1 d DG . . . .
C35_1 C 0.0868(8) -0.2010(4) 0.8899(5) 0.076(3) Uani 1 1 d DG . . . .
C36_1 C -0.0111(8) -0.2116(4) 0.8488(5) 0.072(3) Uani 1 1 d DG . . . .
C37_1 C -0.0487(8) -0.1358(6) 0.7902(5) 0.088(4) Uani 1 1 d DG . . . .
C38_1 C 0.0116(8) -0.0495(5) 0.7727(5) 0.079(3) Uani 1 1 d DG . . . .
C39_1 C -0.0441(7) 0.3721(6) 0.9628(4) 0.068(3) Uani 1 1 d DG . . . .
C40_1 C -0.0463(7) 0.3290(6) 1.0430(5) 0.071(4) Uani 1 1 d DG . . . .
C41_1 C -0.1511(9) 0.3471(7) 1.0989(3) 0.085(4) Uani 1 1 d DG . . . .
C42_1 C -0.2536(7) 0.4084(7) 1.0746(5) 0.087(5) Uani 1 1 d DG . . . .
C43_1 C -0.2514(7) 0.4515(6) 0.9944(6) 0.073(4) Uani 1 1 d DG . . . .
C44_1 C -0.1466(8) 0.4333(6) 0.9385(4) 0.068(4) Uani 1 1 d DG . . . .
C45_1 C 0.0421(11) 0.3580(11) 0.6910(10) 0.093(3) Uani 1 1 d D . . . .
H45_1 H 0.0184 0.3698 0.7432 0.111 Uiso 1 1 calc R U . . .
C46_1 C -0.0513(18) 0.3797(14) 0.6398(10) 0.113(4) Uani 1 1 d D . . . .
H46_1 H -0.1370 0.4005 0.6582 0.136 Uiso 1 1 calc R U . . .
C47_1 C -0.0143(16) 0.3697(14) 0.5612(11) 0.118(5) Uani 1 1 d D . . . .
H47_1 H -0.0748 0.3847 0.5249 0.141 Uiso 1 1 calc R U . . .
C48_1 C 0.1116(15) 0.3377(16) 0.5360(10) 0.118(5) Uani 1 1 d D . . . .
H48_1 H 0.1413 0.3336 0.4822 0.142 Uiso 1 1 calc R U . . .
C49_1 C 0.1921(16) 0.3119(14) 0.5949(7) 0.104(4) Uani 1 1 d D . . . .
H49_1 H 0.2755 0.2847 0.5794 0.124 Uiso 1 1 calc R U . . .
C50_1 C 0.4068(16) 0.2412(12) 0.8324(10) 0.065(3) Uani 0.666(11) 1 d D U P A 1
C51_1 C 0.5037(14) 0.3031(14) 0.8473(10) 0.078(5) Uani 0.666(11) 1 d D U P A 1
H51_1 H 0.5008 0.3673 0.8099 0.093 Uiso 0.666(11) 1 calc R U P A 1
C52_1 C 0.4065(16) 0.1446(11) 0.8886(9) 0.075(5) Uani 0.666(11) 1 d D U P A 1
H52_1 H 0.3393 0.1056 0.8788 0.090 Uiso 0.666(11) 1 calc R U P A 1
C53_1 C 0.6372(15) 0.2565(14) 0.8356(16) 0.097(7) Uani 0.666(11) 1 d D U P A 1
H53A_1 H 0.6640 0.2544 0.7787 0.116 Uiso 0.666(11) 1 calc R U P A 1
H53B_1 H 0.6992 0.2942 0.8509 0.116 Uiso 0.666(11) 1 calc R U P A 1
C54_1 C 0.476(3) 0.3153(12) 0.9320(9) 0.083(6) Uani 0.666(11) 1 d D U P A 1
H54A_1 H 0.3904 0.3483 0.9422 0.099 Uiso 0.666(11) 1 calc R U P A 1
H54B_1 H 0.5420 0.3544 0.9419 0.099 Uiso 0.666(11) 1 calc R U P A 1
C55_1 C 0.5373(15) 0.0945(14) 0.8748(17) 0.090(7) Uani 0.666(11) 1 d D U P A 1
H55A_1 H 0.5551 0.0831 0.8199 0.108 Uiso 0.666(11) 1 calc R U P A 1
H55B_1 H 0.5399 0.0317 0.9128 0.108 Uiso 0.666(11) 1 calc R U P A 1
C56_1 C 0.375(2) 0.1613(19) 0.9719(11) 0.100(8) Uani 0.666(11) 1 d D U P A 1
H56A_1 H 0.3693 0.0990 1.0110 0.120 Uiso 0.666(11) 1 calc R U P A 1
H56B_1 H 0.2906 0.1973 0.9786 0.120 Uiso 0.666(11) 1 calc R U P A 1
C57_1 C 0.6372(18) 0.1564(13) 0.8862(11) 0.074(4) Uani 0.666(11) 1 d D U P A 1
H57_1 H 0.7247 0.1241 0.8762 0.088 Uiso 0.666(11) 1 calc R U P A 1
C58_1 C 0.4791(17) 0.2173(13) 0.9862(14) 0.096(6) Uani 0.666(11) 1 d D U P A 1
H58_1 H 0.4617 0.2243 1.0429 0.116 Uiso 0.666(11) 1 calc R U P A 1
C59_1 C 0.612(2) 0.1719(19) 0.9700(12) 0.092(6) Uani 0.666(11) 1 d D U P A 1
H59A_1 H 0.6771 0.2141 0.9768 0.111 Uiso 0.666(11) 1 calc R U P A 1
H59B_1 H 0.6202 0.1098 1.0083 0.111 Uiso 0.666(11) 1 calc R U P A 1
C50B_1 C 0.408(2) 0.234(3) 0.8311(13) 0.065(3) Uani 0.334(11) 1 d D . P A 2
C51B_1 C 0.380(4) 0.232(2) 0.9189(14) 0.078(5) Uani 0.334(11) 1 d D . P A 2
H51B_1 H 0.2918 0.2615 0.9323 0.093 Uiso 0.334(11) 1 calc R U P A 2
C52B_1 C 0.545(2) 0.196(2) 0.815(2) 0.075(5) Uani 0.334(11) 1 d D . P A 2
H52B_1 H 0.5658 0.1972 0.7566 0.090 Uiso 0.334(11) 1 calc R U P A 2
C53B_1 C 0.476(2) 0.283(4) 0.948(4) 0.097(7) Uani 0.334(11) 1 d D . P A 2
H53C_1 H 0.4575 0.2720 1.0065 0.116 Uiso 0.334(11) 1 calc R U P A 2
H53D_1 H 0.4653 0.3530 0.9258 0.116 Uiso 0.334(11) 1 calc R U P A 2
C54B_1 C 0.393(4) 0.135(2) 0.973(3) 0.083(6) Uani 0.334(11) 1 d D . P A 2
H54C_1 H 0.3858 0.1415 1.0291 0.099 Uiso 0.334(11) 1 calc R U P A 2
H54D_1 H 0.3244 0.0946 0.9695 0.099 Uiso 0.334(11) 1 calc R U P A 2
C55B_1 C 0.646(4) 0.250(3) 0.8353(18) 0.090(7) Uani 0.334(11) 1 d D . P A 2
H55C_1 H 0.7326 0.2182 0.8239 0.108 Uiso 0.334(11) 1 calc R U P A 2
H55D_1 H 0.6467 0.3165 0.8034 0.108 Uiso 0.334(11) 1 calc R U P A 2
C56B_1 C 0.557(7) 0.093(2) 0.8590(19) 0.100(8) Uani 0.334(11) 1 d D . P A 2
H56C_1 H 0.6467 0.0669 0.8467 0.120 Uiso 0.334(11) 1 calc R U P A 2
H56D_1 H 0.4981 0.0543 0.8428 0.120 Uiso 0.334(11) 1 calc R U P A 2
C57B_1 C 0.613(3) 0.249(2) 0.9227(17) 0.074(4) Uani 0.334(11) 1 d D . P A 2
H57B_1 H 0.6740 0.2882 0.9386 0.088 Uiso 0.334(11) 1 calc R U P A 2
C58B_1 C 0.524(3) 0.091(3) 0.947(2) 0.096(6) Uani 0.334(11) 1 d D . P A 2
H58B_1 H 0.5303 0.0232 0.9772 0.116 Uiso 0.334(11) 1 calc R U P A 2
C59B_1 C 0.614(5) 0.149(2) 0.973(3) 0.092(6) Uani 0.334(11) 1 d D . P A 2
H59C_1 H 0.5872 0.1502 1.0296 0.111 Uiso 0.334(11) 1 calc R U P A 2
H59D_1 H 0.7027 0.1190 0.9661 0.111 Uiso 0.334(11) 1 calc R U P A 2
Fe1_2 Fe 0.7859(3) 0.7618(2) 0.26695(16) 0.0673(5) Uani 1 1 d D . . . .
F6_2 F 1.2139(10) 0.5871(7) 0.1165(7) 0.114(3) Uani 1 1 d D . . . .
F7_2 F 1.3627(11) 0.4341(10) 0.0803(8) 0.135(4) Uani 1 1 d D . . . .
F8_2 F 1.2974(14) 0.2546(8) 0.1565(8) 0.139(5) Uani 1 1 d D . . . .
F9_2 F 1.0856(13) 0.2277(6) 0.2730(8) 0.129(4) Uani 1 1 d D . . . .
F10_2 F 0.9388(10) 0.3793(8) 0.3086(6) 0.118(3) Uani 1 1 d D . . . .
F16_2 F 0.6306(9) 1.1404(7) 0.2216(5) 0.097(3) Uani 1 1 d D . . . .
F17_2 F 0.4903(13) 1.2959(6) 0.2584(7) 0.124(4) Uani 1 1 d D . . . .
F18_2 F 0.2844(12) 1.2754(8) 0.3717(8) 0.127(4) Uani 1 1 d D . . . .
F19_2 F 0.2144(9) 1.0978(10) 0.4541(7) 0.129(4) Uani 1 1 d D . . . .
F20_2 F 0.3524(10) 0.9401(6) 0.4188(7) 0.109(3) Uani 1 1 d D . . . .
N1_2 N 0.6484(7) 0.8420(6) 0.2128(5) 0.0640(19) Uani 1 1 d D . . . .
N2_2 N 0.8210(9) 0.6896(6) 0.1798(4) 0.0653(19) Uani 1 1 d D . . . .
N3_2 N 0.9124(8) 0.6727(6) 0.3245(5) 0.068(2) Uani 1 1 d D . . . .
N4_2 N 0.7452(9) 0.8302(6) 0.3564(4) 0.065(2) Uani 1 1 d D . . . .
N5_2 N 0.6338(9) 0.6626(7) 0.3269(7) 0.078(2) Uani 1 1 d D . . . .
C1_2 C 0.5740(11) 0.9174(7) 0.2363(6) 0.073(4) Uani 1 1 d D . . . .
C2_2 C 0.4827(11) 0.9540(10) 0.1829(7) 0.080(4) Uani 1 1 d D . . . .
H2_2 H 0.4179 1.0039 0.1874 0.096 Uiso 1 1 calc R U . . .
C3_2 C 0.5066(13) 0.9044(10) 0.1256(8) 0.089(5) Uani 1 1 d D . . . .
H3_2 H 0.4635 0.9143 0.0805 0.107 Uiso 1 1 calc R U . . .
C4_2 C 0.6084(12) 0.8333(9) 0.1437(6) 0.082(4) Uani 1 1 d D . . . .
C5_2 C 0.6589(10) 0.7694(7) 0.0961(5) 0.084(4) Uani 1 1 d D . . . .
C6_2 C 0.7624(10) 0.7053(8) 0.1129(6) 0.072(4) Uani 1 1 d D . . . .
C7_2 C 0.8202(12) 0.6436(8) 0.0610(7) 0.072(4) Uani 1 1 d D . . . .
H7_2 H 0.7980 0.6425 0.0106 0.087 Uiso 1 1 calc R U . . .
C8_2 C 0.9109(12) 0.5882(9) 0.0968(6) 0.074(4) Uani 1 1 d D . . . .
H8_2 H 0.9644 0.5390 0.0774 0.088 Uiso 1 1 calc R U . . .
C9_2 C 0.9125(10) 0.6168(7) 0.1702(6) 0.071(4) Uani 1 1 d D . . . .
C10_2 C 0.9875(11) 0.5732(7) 0.2280(5) 0.074(4) Uani 1 1 d D . . . .
C11_2 C 0.9872(10) 0.5978(7) 0.3004(6) 0.072(4) Uani 1 1 d D . . . .
C12_2 C 1.0699(13) 0.5528(10) 0.3573(7) 0.079(4) Uani 1 1 d D . . . .
H12_2 H 1.1299 0.4999 0.3540 0.095 Uiso 1 1 calc R U . . .
C13_2 C 1.0452(13) 0.6005(9) 0.4159(8) 0.089(5) Uani 1 1 d D . . . .
H13_2 H 1.0862 0.5882 0.4620 0.107 Uiso 1 1 calc R U . . .
C14_2 C 0.9460(11) 0.6735(8) 0.3972(5) 0.072(3) Uani 1 1 d D . . . .
C15_2 C 0.8994(9) 0.7422(7) 0.4407(4) 0.077(4) Uani 1 1 d D . . . .
C16_2 C 0.8050(9) 0.8140(7) 0.4228(5) 0.065(3) Uani 1 1 d D . . . .
C17_2 C 0.7587(12) 0.8853(8) 0.4681(7) 0.076(4) Uani 1 1 d D . . . .
H17_2 H 0.7871 0.8923 0.5152 0.091 Uiso 1 1 calc R U . . .
C18_2 C 0.6683(12) 0.9401(10) 0.4314(6) 0.079(4) Uani 1 1 d D . . . .
H18_2 H 0.6172 0.9911 0.4495 0.095 Uiso 1 1 calc R U . . .
C19_2 C 0.6612(10) 0.9089(7) 0.3597(6) 0.072(4) Uani 1 1 d D . . . .
C20_2 C 0.5815(10) 0.9503(7) 0.3041(5) 0.073(4) Uani 1 1 d D . . . .
F1B_2 F 0.747(2) 0.9166(16) -0.0524(9) 0.100(2) Uani 0.313(7) 1 d D . P B 1
F2B_2 F 0.639(2) 0.9305(12) -0.1848(8) 0.098(2) Uani 0.313(7) 1 d D . P B 1
F3B_2 F 0.4579(16) 0.8090(12) -0.1846(7) 0.0842(18) Uani 0.313(7) 1 d D . P B 1
F4B_2 F 0.386(2) 0.6716(14) -0.0537(8) 0.109(2) Uani 0.313(7) 1 d D . P B 1
F5B_2 F 0.471(2) 0.6722(16) 0.0834(6) 0.096(2) Uani 0.313(7) 1 d D . P B 1
C21B_2 C 0.6035(15) 0.7999(10) 0.0184(5) 0.064(2) Uani 0.313(7) 1 d DG . P B 1
C22B_2 C 0.6525(19) 0.8618(13) -0.0521(7) 0.075(3) Uani 0.313(7) 1 d DG . P B 1
C23B_2 C 0.6113(18) 0.8590(14) -0.1231(6) 0.070(3) Uani 0.313(7) 1 d DG . P B 1
C24B_2 C 0.521(2) 0.7942(14) -0.1235(6) 0.074(3) Uani 0.313(7) 1 d DG . P B 1
C25B_2 C 0.472(2) 0.7322(16) -0.0530(7) 0.085(3) Uani 0.313(7) 1 d DG . P B 1
C26B_2 C 0.5133(19) 0.7351(14) 0.0180(6) 0.083(3) Uani 0.313(7) 1 d DG . P B 1
F1_2 F 0.7110(12) 0.8925(8) -0.0545(6) 0.100(2) Uani 0.687(7) 1 d D . P B 2
F2_2 F 0.5890(11) 0.8907(7) -0.1782(4) 0.098(2) Uani 0.687(7) 1 d D . P B 2
F3_2 F 0.4144(9) 0.7588(6) -0.1640(4) 0.0842(18) Uani 0.687(7) 1 d D . P B 2
F4_2 F 0.3729(12) 0.6207(7) -0.0295(5) 0.109(2) Uani 0.687(7) 1 d D . P B 2
F5_2 F 0.4867(12) 0.6247(7) 0.0971(4) 0.096(2) Uani 0.687(7) 1 d D . P B 2
C21_2 C 0.5977(10) 0.7614(7) 0.0247(4) 0.064(2) Uani 0.687(7) 1 d DG . P B 2
C22_2 C 0.6240(11) 0.8291(7) -0.0464(6) 0.075(3) Uani 0.687(7) 1 d DG . P B 2
C23_2 C 0.5628(13) 0.8272(8) -0.1106(4) 0.070(3) Uani 0.687(7) 1 d DG . P B 2
C24_2 C 0.4752(13) 0.7577(9) -0.1037(5) 0.074(3) Uani 0.687(7) 1 d DG . P B 2
C25_2 C 0.4489(13) 0.6901(8) -0.0326(6) 0.085(3) Uani 0.687(7) 1 d DG . P B 2
C26_2 C 0.5102(13) 0.6919(7) 0.0315(4) 0.083(3) Uani 0.687(7) 1 d DG . P B 2
C27_2 C 1.0732(9) 0.4860(6) 0.2126(7) 0.077(4) Uani 1 1 d DG . . . .
C28_2 C 1.1814(10) 0.4997(5) 0.1540(6) 0.092(5) Uani 1 1 d DG . . . .
C29_2 C 1.2577(9) 0.4211(8) 0.1357(6) 0.097(5) Uani 1 1 d DG . . . .
C30_2 C 1.2257(11) 0.3288(6) 0.1761(7) 0.106(6) Uani 1 1 d DG . . . .
C31_2 C 1.1175(11) 0.3151(5) 0.2347(7) 0.095(5) Uani 1 1 d DG . . . .
C32_2 C 1.0413(9) 0.3937(7) 0.2530(6) 0.097(5) Uani 1 1 d DG . . . .
F11B_2 F 1.058(2) 0.8864(12) 0.4443(7) 0.0908(19) Uani 0.458(15) 1 d D . P C 1
F12B_2 F 1.1784(19) 0.8888(11) 0.5687(8) 0.104(2) Uani 0.458(15) 1 d D . P C 1
F13B_2 F 1.1476(17) 0.7466(12) 0.7010(7) 0.100(2) Uani 0.458(15) 1 d D . P C 1
F14B_2 F 0.987(2) 0.6058(12) 0.7126(7) 0.120(3) Uani 0.458(15) 1 d D . P C 1
F15B_2 F 0.858(2) 0.6060(15) 0.5916(10) 0.107(2) Uani 0.458(15) 1 d D . P C 1
C33B_2 C 0.9636(16) 0.7415(12) 0.5130(6) 0.075(3) Uani 0.458(15) 1 d DG . P C 1
C34B_2 C 1.045(2) 0.8146(11) 0.5073(7) 0.069(2) Uani 0.458(15) 1 d DG . P C 1
C35B_2 C 1.106(2) 0.8172(13) 0.5714(10) 0.076(3) Uani 0.458(15) 1 d DG . P C 1
C36B_2 C 1.086(2) 0.7467(15) 0.6411(8) 0.072(3) Uani 0.458(15) 1 d DG . P C 1
C37B_2 C 1.005(2) 0.6735(14) 0.6468(8) 0.088(4) Uani 0.458(15) 1 d DG . P C 1
C38B_2 C 0.943(2) 0.6710(13) 0.5828(9) 0.079(3) Uani 0.458(15) 1 d DG . P C 1
F11_2 F 1.0739(18) 0.8684(12) 0.4574(6) 0.0908(19) Uani 0.542(15) 1 d D . P C 2
F12_2 F 1.1738(16) 0.8562(10) 0.5922(7) 0.104(2) Uani 0.542(15) 1 d D . P C 2
F13_2 F 1.1170(15) 0.7089(10) 0.7181(5) 0.100(2) Uani 0.542(15) 1 d D . P C 2
F14_2 F 0.9487(17) 0.5798(10) 0.7132(7) 0.120(3) Uani 0.542(15) 1 d D . P C 2
F15_2 F 0.835(2) 0.5978(12) 0.5826(9) 0.107(2) Uani 0.542(15) 1 d D . P C 2
C33_2 C 0.9448(14) 0.7400(11) 0.5194(5) 0.075(3) Uani 0.542(15) 1 d DG . P C 2
C34_2 C 1.0341(17) 0.8042(10) 0.5225(6) 0.069(2) Uani 0.542(15) 1 d DG . P C 2
C35_2 C 1.0944(17) 0.7913(12) 0.5895(8) 0.076(3) Uani 0.542(15) 1 d DG . P C 2
C36_2 C 1.0653(18) 0.7143(13) 0.6533(7) 0.072(3) Uani 0.542(15) 1 d DG . P C 2
C37_2 C 0.976(2) 0.6501(12) 0.6502(7) 0.088(4) Uani 0.542(15) 1 d DG . P C 2
C38_2 C 0.9158(18) 0.6629(11) 0.5833(8) 0.079(3) Uani 0.542(15) 1 d DG . P C 2
C39_2 C 0.4938(9) 1.0366(5) 0.3196(6) 0.075(4) Uani 1 1 d DG . . . .
C40_2 C 0.5288(8) 1.1276(7) 0.2774(5) 0.079(4) Uani 1 1 d DG . . . .
C41_2 C 0.4569(11) 1.2082(5) 0.2951(7) 0.098(5) Uani 1 1 d DG . . . .
C42_2 C 0.3502(11) 1.1979(6) 0.3549(7) 0.099(5) Uani 1 1 d DG . . . .
C43_2 C 0.3152(9) 1.1070(8) 0.3971(6) 0.105(6) Uani 1 1 d DG . . . .
C44_2 C 0.3870(9) 1.0263(5) 0.3794(6) 0.079(4) Uani 1 1 d DG . . . .
C45_2 C 0.6470(15) 0.5690(8) 0.3232(11) 0.093(3) Uani 1 1 d D . . . .
H45_2 H 0.7268 0.5462 0.2975 0.111 Uiso 1 1 calc R U . . .
C46_2 C 0.5500(15) 0.5034(13) 0.3551(11) 0.113(4) Uani 1 1 d D . . . .
H46_2 H 0.5613 0.4407 0.3449 0.136 Uiso 1 1 calc R U . . .
C47_2 C 0.4373(18) 0.5301(12) 0.4017(12) 0.118(5) Uani 1 1 d D . . . .
H47_2 H 0.3714 0.4867 0.4255 0.141 Uiso 1 1 calc R U . . .
C48_2 C 0.4275(18) 0.6246(13) 0.4111(11) 0.118(5) Uani 1 1 d D . . . .
H48_2 H 0.3554 0.6460 0.4447 0.142 Uiso 1 1 calc R U . . .
C49_2 C 0.5236(12) 0.6884(13) 0.3712(10) 0.104(4) Uani 1 1 d D . . . .
H49_2 H 0.5102 0.7534 0.3757 0.124 Uiso 1 1 calc R U . . .
C50_2 C 0.9097(19) 0.8456(17) 0.2152(11) 0.071(3) Uani 0.562(11) 1 d D U P D 1
C51_2 C 1.0179(16) 0.8724(17) 0.2506(14) 0.082(5) Uani 0.562(11) 1 d D U P D 1
H51_2 H 1.0126 0.8378 0.3078 0.099 Uiso 0.562(11) 1 calc R U P D 1
C52_2 C 0.914(2) 0.8963(14) 0.1292(10) 0.082(5) Uani 0.562(11) 1 d D U P D 1
H52_2 H 0.8423 0.8750 0.1072 0.099 Uiso 0.562(11) 1 calc R U P D 1
C53_2 C 1.143(3) 0.844(3) 0.2036(12) 0.105(8) Uani 0.562(11) 1 d D U P D 1
H53A_2 H 1.2169 0.8592 0.2263 0.126 Uiso 0.562(11) 1 calc R U P D 1
H53B_2 H 1.1483 0.7747 0.2052 0.126 Uiso 0.562(11) 1 calc R U P D 1
C54_2 C 1.000(4) 0.9788(16) 0.2450(15) 0.102(8) Uani 0.562(11) 1 d D U P D 1
H54A_2 H 1.0704 0.9999 0.2670 0.122 Uiso 0.562(11) 1 calc R U P D 1
H54B_2 H 0.9174 0.9927 0.2781 0.122 Uiso 0.562(11) 1 calc R U P D 1
C55_2 C 1.0413(18) 0.872(3) 0.0826(18) 0.108(9) Uani 0.562(11) 1 d D U P D 1
H55A_2 H 1.0505 0.8022 0.0843 0.130 Uiso 0.562(11) 1 calc R U P D 1
H55B_2 H 1.0466 0.9066 0.0262 0.130 Uiso 0.562(11) 1 calc R U P D 1
C56_2 C 0.894(2) 1.0018(14) 0.1274(17) 0.082(7) Uani 0.562(11) 1 d D U P D 1
H56A_2 H 0.8930 1.0378 0.0718 0.098 Uiso 0.562(11) 1 calc R U P D 1
H56B_2 H 0.8092 1.0145 0.1591 0.098 Uiso 0.562(11) 1 calc R U P D 1
C57_2 C 1.147(3) 0.9006(18) 0.1192(13) 0.100(7) Uani 0.562(11) 1 d D U P D 1
H57_2 H 1.2324 0.8878 0.0873 0.120 Uiso 0.562(11) 1 calc R U P D 1
C58_2 C 0.999(2) 1.0352(19) 0.1610(13) 0.095(6) Uani 0.562(11) 1 d D U P D 1
H58_2 H 0.9902 1.1059 0.1581 0.114 Uiso 0.562(11) 1 calc R U P D 1
C59_2 C 1.125(3) 1.0065(19) 0.115(2) 0.103(9) Uani 0.562(11) 1 d D U P D 1
H59A_2 H 1.1966 1.0286 0.1355 0.123 Uiso 0.562(11) 1 calc R U P D 1
H59B_2 H 1.1288 1.0401 0.0583 0.123 Uiso 0.562(11) 1 calc R U P D 1
C50B_2 C 0.9063(18) 0.8479(14) 0.214(2) 0.071(3) Uani 0.438(11) 1 d D . P D 2
C51B_2 C 1.0477(19) 0.826(3) 0.1893(15) 0.082(5) Uani 0.438(11) 1 d D . P D 2
H51B_2 H 1.0616 0.7545 0.2013 0.099 Uiso 0.438(11) 1 calc R U P D 2
C52B_2 C 0.888(3) 0.9548(15) 0.2045(14) 0.082(5) Uani 0.438(11) 1 d D . P D 2
H52B_2 H 0.7961 0.9743 0.2211 0.099 Uiso 0.438(11) 1 calc R U P D 2
C53B_2 C 1.084(5) 0.860(2) 0.1006(15) 0.105(8) Uani 0.438(11) 1 d D . P D 2
H53C_2 H 1.1746 0.8396 0.0826 0.126 Uiso 0.438(11) 1 calc R U P D 2
H53D_2 H 1.0263 0.8360 0.0713 0.126 Uiso 0.438(11) 1 calc R U P D 2
C54B_2 C 1.136(4) 0.8637(18) 0.233(3) 0.102(8) Uani 0.438(11) 1 d D . P D 2
H54C_2 H 1.1179 0.8341 0.2907 0.122 Uiso 0.438(11) 1 calc R U P D 2
H54D_2 H 1.2268 0.8468 0.2130 0.122 Uiso 0.438(11) 1 calc R U P D 2
C55B_2 C 0.934(3) 1.003(4) 0.1192(17) 0.108(9) Uani 0.438(11) 1 d D . P D 2
H55C_2 H 0.9328 1.0728 0.1145 0.130 Uiso 0.438(11) 1 calc R U P D 2
H55D_2 H 0.8740 0.9904 0.0852 0.130 Uiso 0.438(11) 1 calc R U P D 2
C56B_2 C 0.975(2) 0.990(3) 0.2508(19) 0.082(7) Uani 0.438(11) 1 d D . P D 2
H56C_2 H 0.9556 0.9577 0.3078 0.098 Uiso 0.438(11) 1 calc R U P D 2
H56D_2 H 0.9572 1.0598 0.2467 0.098 Uiso 0.438(11) 1 calc R U P D 2
C57B_2 C 1.068(3) 0.967(2) 0.089(2) 0.100(7) Uani 0.438(11) 1 d D . P D 2
H57B_2 H 1.0887 0.9964 0.0310 0.120 Uiso 0.438(11) 1 calc R U P D 2
C58B_2 C 1.115(3) 0.9708(18) 0.2204(17) 0.095(6) Uani 0.438(11) 1 d D . P D 2
H58B_2 H 1.1707 0.9964 0.2510 0.114 Uiso 0.438(11) 1 calc R U P D 2
C59B_2 C 1.149(4) 1.013(3) 0.1327(15) 0.103(9) Uani 0.438(11) 1 d D . P D 2
H59C_2 H 1.2417 0.9994 0.1146 0.123 Uiso 0.438(11) 1 calc R U P D 2
H59D_2 H 1.1310 1.0830 0.1216 0.123 Uiso 0.438(11) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1_1 C50B_1 1.829(9) . ?
Fe1_1 C50_1 1.829(9) . ?
Fe1_1 N2_1 1.995(4) . ?
Fe1_1 N1_1 1.996(4) . ?
Fe1_1 N4_1 1.996(4) . ?
Fe1_1 N3_1 1.997(4) . ?
Fe1_1 N5_1 2.200(8) . ?
F1_1 C22_1 1.317(3) . ?
F2_1 C23_1 1.317(3) . ?
F3_1 C24_1 1.318(3) . ?
F4_1 C25_1 1.317(3) . ?
F5_1 C26_1 1.317(3) . ?
F6_1 C28_1 1.303(8) . ?
F7_1 C29_1 1.321(8) . ?
F8_1 C30_1 1.316(8) . ?
F9_1 C31_1 1.316(7) . ?
F10_1 C32_1 1.315(8) . ?
F11_1 C34_1 1.319(3) . ?
F12_1 C35_1 1.319(3) . ?
F13_1 C36_1 1.320(3) . ?
F14_1 C37_1 1.320(3) . ?
F15_1 C38_1 1.319(3) . ?
F16_1 C40_1 1.312(7) . ?
F17_1 C41_1 1.318(8) . ?
F18_1 C42_1 1.325(7) . ?
F19_1 C43_1 1.324(8) . ?
F20_1 C44_1 1.302(7) . ?
N1_1 C1_1 1.376(4) . ?
N1_1 C4_1 1.377(4) . ?
N2_1 C6_1 1.376(4) . ?
N2_1 C9_1 1.376(4) . ?
N3_1 C14_1 1.377(4) . ?
N3_1 C11_1 1.377(4) . ?
N4_1 C16_1 1.375(4) . ?
N4_1 C19_1 1.376(4) . ?
N5_1 C45_1 1.352(8) . ?
N5_1 C49_1 1.353(8) . ?
C1_1 C20_1 1.387(4) . ?
C1_1 C2_1 1.435(4) . ?
C2_1 C3_1 1.332(6) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.435(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.387(4) . ?
C5_1 C6_1 1.387(4) . ?
C5_1 C21_1 1.524(5) . ?
C6_1 C7_1 1.435(4) . ?
C7_1 C8_1 1.332(6) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.435(4) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.387(4) . ?
C10_1 C11_1 1.387(4) . ?
C10_1 C27_1 1.524(5) . ?
C11_1 C12_1 1.435(4) . ?
C12_1 C13_1 1.332(6) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.434(4) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.386(4) . ?
C15_1 C16_1 1.386(4) . ?
C15_1 C33_1 1.524(5) . ?
C16_1 C17_1 1.435(4) . ?
C17_1 C18_1 1.332(6) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.435(4) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.387(4) . ?
C20_1 C39_1 1.524(5) . ?
C21_1 C22_1 1.3900 . ?
C21_1 C26_1 1.3900 . ?
C22_1 C23_1 1.3900 . ?
C23_1 C24_1 1.3900 . ?
C24_1 C25_1 1.3900 . ?
C25_1 C26_1 1.3900 . ?
C27_1 C28_1 1.3900 . ?
C27_1 C32_1 1.3900 . ?
C28_1 C29_1 1.3900 . ?
C29_1 C30_1 1.3900 . ?
C30_1 C31_1 1.3900 . ?
C31_1 C32_1 1.3900 . ?
C33_1 C34_1 1.3900 . ?
C33_1 C38_1 1.3900 . ?
C34_1 C35_1 1.3900 . ?
C35_1 C36_1 1.3900 . ?
C36_1 C37_1 1.3900 . ?
C37_1 C38_1 1.3900 . ?
C39_1 C40_1 1.3900 . ?
C39_1 C44_1 1.3900 . ?
C40_1 C41_1 1.3900 . ?
C41_1 C42_1 1.3900 . ?
C42_1 C43_1 1.3900 . ?
C43_1 C44_1 1.3900 . ?
C45_1 C46_1 1.407(9) . ?
C45_1 H45_1 0.9500 . ?
C46_1 C47_1 1.396(9) . ?
C46_1 H46_1 0.9500 . ?
C47_1 C48_1 1.395(9) . ?
C47_1 H47_1 0.9500 . ?
C48_1 C49_1 1.406(9) . ?
C48_1 H48_1 0.9500 . ?
C49_1 H49_1 0.9500 . ?
C50_1 C52_1 1.503(4) . ?
C50_1 C51_1 1.503(4) . ?
C51_1 C54_1 1.503(4) . ?
C51_1 C53_1 1.503(4) . ?
C51_1 H51_1 1.0000 . ?
C52_1 C56_1 1.503(4) . ?
C52_1 C55_1 1.503(4) . ?
C52_1 H52_1 1.0000 . ?
C53_1 C57_1 1.503(4) . ?
C53_1 H53A_1 0.9900 . ?
C53_1 H53B_1 0.9900 . ?
C54_1 C58_1 1.503(4) . ?
C54_1 H54A_1 0.9900 . ?
C54_1 H54B_1 0.9900 . ?
C55_1 C57_1 1.503(4) . ?
C55_1 H55A_1 0.9900 . ?
C55_1 H55B_1 0.9900 . ?
C56_1 C58_1 1.503(4) . ?
C56_1 H56A_1 0.9900 . ?
C56_1 H56B_1 0.9900 . ?
C57_1 C59_1 1.503(4) . ?
C57_1 H57_1 1.0000 . ?
C58_1 C59_1 1.503(4) . ?
C58_1 H58_1 1.0000 . ?
C59_1 H59A_1 0.9900 . ?
C59_1 H59B_1 0.9900 . ?
C50B_1 C51B_1 1.503(4) . ?
C50B_1 C52B_1 1.503(4) . ?
C51B_1 C53B_1 1.503(4) . ?
C51B_1 C54B_1 1.503(4) . ?
C51B_1 H51B_1 1.0000 . ?
C52B_1 C55B_1 1.503(4) . ?
C52B_1 C56B_1 1.503(4) . ?
C52B_1 H52B_1 1.0000 . ?
C53B_1 C57B_1 1.503(4) . ?
C53B_1 H53C_1 0.9900 . ?
C53B_1 H53D_1 0.9900 . ?
C54B_1 C58B_1 1.503(4) . ?
C54B_1 H54C_1 0.9900 . ?
C54B_1 H54D_1 0.9900 . ?
C55B_1 C57B_1 1.503(4) . ?
C55B_1 H55C_1 0.9900 . ?
C55B_1 H55D_1 0.9900 . ?
C56B_1 C58B_1 1.503(4) . ?
C56B_1 H56C_1 0.9900 . ?
C56B_1 H56D_1 0.9900 . ?
C57B_1 C59B_1 1.503(4) . ?
C57B_1 H57B_1 1.0000 . ?
C58B_1 C59B_1 1.503(4) . ?
C58B_1 H58B_1 1.0000 . ?
C59B_1 H59C_1 0.9900 . ?
C59B_1 H59D_1 0.9900 . ?
Fe1_2 C50_2 1.828(9) . ?
Fe1_2 C50B_2 1.829(9) . ?
Fe1_2 N4_2 1.994(4) . ?
Fe1_2 N3_2 1.994(4) . ?
Fe1_2 N2_2 1.995(4) . ?
Fe1_2 N1_2 1.995(4) . ?
Fe1_2 N5_2 2.200(8) . ?
F6_2 C28_2 1.320(8) . ?
F7_2 C29_2 1.334(9) . ?
F8_2 C30_2 1.324(8) . ?
F9_2 C31_2 1.321(8) . ?
F10_2 C32_2 1.318(8) . ?
F16_2 C40_2 1.314(8) . ?
F17_2 C41_2 1.321(8) . ?
F18_2 C42_2 1.320(8) . ?
F19_2 C43_2 1.318(8) . ?
F20_2 C44_2 1.319(8) . ?
N1_2 C1_2 1.376(4) . ?
N1_2 C4_2 1.377(4) . ?
N2_2 C9_2 1.376(4) . ?
N2_2 C6_2 1.376(4) . ?
N3_2 C14_2 1.375(4) . ?
N3_2 C11_2 1.376(4) . ?
N4_2 C16_2 1.375(4) . ?
N4_2 C19_2 1.376(4) . ?
N5_2 C45_2 1.352(8) . ?
N5_2 C49_2 1.352(8) . ?
C1_2 C20_2 1.387(4) . ?
C1_2 C2_2 1.435(4) . ?
C2_2 C3_2 1.332(6) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.435(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.387(4) . ?
C5_2 C6_2 1.387(4) . ?
C5_2 C21B_2 1.522(5) . ?
C5_2 C21_2 1.527(5) . ?
C6_2 C7_2 1.435(4) . ?
C7_2 C8_2 1.332(6) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.435(4) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.387(4) . ?
C10_2 C11_2 1.386(4) . ?
C10_2 C27_2 1.523(5) . ?
C11_2 C12_2 1.435(4) . ?
C12_2 C13_2 1.332(6) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.434(4) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.385(4) . ?
C15_2 C16_2 1.386(4) . ?
C15_2 C33_2 1.521(5) . ?
C15_2 C33B_2 1.527(5) . ?
C16_2 C17_2 1.434(4) . ?
C17_2 C18_2 1.332(6) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.435(4) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.386(4) . ?
C20_2 C39_2 1.524(5) . ?
F1B_2 C22B_2 1.317(3) . ?
F2B_2 C23B_2 1.317(3) . ?
F3B_2 C24B_2 1.317(3) . ?
F4B_2 C25B_2 1.317(3) . ?
F5B_2 C26B_2 1.317(3) . ?
C21B_2 C22B_2 1.3900 . ?
C21B_2 C26B_2 1.3900 . ?
C22B_2 C23B_2 1.3900 . ?
C23B_2 C24B_2 1.3900 . ?
C24B_2 C25B_2 1.3900 . ?
C25B_2 C26B_2 1.3900 . ?
F1_2 C22_2 1.317(3) . ?
F2_2 C23_2 1.318(3) . ?
F3_2 C24_2 1.318(3) . ?
F4_2 C25_2 1.317(3) . ?
F5_2 C26_2 1.317(3) . ?
C21_2 C22_2 1.3900 . ?
C21_2 C26_2 1.3900 . ?
C22_2 C23_2 1.3900 . ?
C23_2 C24_2 1.3900 . ?
C24_2 C25_2 1.3900 . ?
C25_2 C26_2 1.3900 . ?
C27_2 C28_2 1.3900 . ?
C27_2 C32_2 1.3900 . ?
C28_2 C29_2 1.3900 . ?
C29_2 C30_2 1.3900 . ?
C30_2 C31_2 1.3900 . ?
C31_2 C32_2 1.3900 . ?
F11B_2 C34B_2 1.320(3) . ?
F12B_2 C35B_2 1.320(3) . ?
F13B_2 C36B_2 1.320(3) . ?
F14B_2 C37B_2 1.320(3) . ?
F15B_2 C38B_2 1.320(3) . ?
C33B_2 C34B_2 1.3900 . ?
C33B_2 C38B_2 1.3900 . ?
C34B_2 C35B_2 1.3900 . ?
C35B_2 C36B_2 1.3900 . ?
C36B_2 C37B_2 1.3900 . ?
C37B_2 C38B_2 1.3900 . ?
F11_2 C34_2 1.320(3) . ?
F12_2 C35_2 1.320(3) . ?
F13_2 C36_2 1.320(3) . ?
F14_2 C37_2 1.320(3) . ?
F15_2 C38_2 1.320(3) . ?
C33_2 C34_2 1.3900 . ?
C33_2 C38_2 1.3900 . ?
C34_2 C35_2 1.3900 . ?
C35_2 C36_2 1.3900 . ?
C36_2 C37_2 1.3900 . ?
C37_2 C38_2 1.3900 . ?
C39_2 C40_2 1.3900 . ?
C39_2 C44_2 1.3900 . ?
C40_2 C41_2 1.3900 . ?
C41_2 C42_2 1.3900 . ?
C42_2 C43_2 1.3900 . ?
C43_2 C44_2 1.3900 . ?
C45_2 C46_2 1.407(9) . ?
C45_2 H45_2 0.9500 . ?
C46_2 C47_2 1.396(9) . ?
C46_2 H46_2 0.9500 . ?
C47_2 C48_2 1.396(9) . ?
C47_2 H47_2 0.9500 . ?
C48_2 C49_2 1.407(9) . ?
C48_2 H48_2 0.9500 . ?
C49_2 H49_2 0.9500 . ?
C50_2 C52_2 1.503(4) . ?
C50_2 C51_2 1.503(4) . ?
C51_2 C54_2 1.503(4) . ?
C51_2 C53_2 1.503(4) . ?
C51_2 H51_2 1.0000 . ?
C52_2 C56_2 1.503(4) . ?
C52_2 C55_2 1.503(4) . ?
C52_2 H52_2 1.0000 . ?
C53_2 C57_2 1.503(4) . ?
C53_2 H53A_2 0.9900 . ?
C53_2 H53B_2 0.9900 . ?
C54_2 C58_2 1.503(4) . ?
C54_2 H54A_2 0.9900 . ?
C54_2 H54B_2 0.9900 . ?
C55_2 C57_2 1.503(4) . ?
C55_2 H55A_2 0.9900 . ?
C55_2 H55B_2 0.9900 . ?
C56_2 C58_2 1.503(4) . ?
C56_2 H56A_2 0.9900 . ?
C56_2 H56B_2 0.9900 . ?
C57_2 C59_2 1.503(4) . ?
C57_2 H57_2 1.0000 . ?
C58_2 C59_2 1.503(4) . ?
C58_2 H58_2 1.0000 . ?
C59_2 H59A_2 0.9900 . ?
C59_2 H59B_2 0.9900 . ?
C50B_2 C52B_2 1.503(4) . ?
C50B_2 C51B_2 1.503(4) . ?
C51B_2 C53B_2 1.503(4) . ?
C51B_2 C54B_2 1.503(4) . ?
C51B_2 H51B_2 1.0000 . ?
C52B_2 C55B_2 1.503(4) . ?
C52B_2 C56B_2 1.503(4) . ?
C52B_2 H52B_2 1.0000 . ?
C53B_2 C57B_2 1.503(4) . ?
C53B_2 H53C_2 0.9900 . ?
C53B_2 H53D_2 0.9900 . ?
C54B_2 C58B_2 1.503(4) . ?
C54B_2 H54C_2 0.9900 . ?
C54B_2 H54D_2 0.9900 . ?
C55B_2 C57B_2 1.503(4) . ?
C55B_2 H55C_2 0.9900 . ?
C55B_2 H55D_2 0.9900 . ?
C56B_2 C58B_2 1.503(4) . ?
C56B_2 H56C_2 0.9900 . ?
C56B_2 H56D_2 0.9900 . ?
C57B_2 C59B_2 1.503(4) . ?
C57B_2 H57B_2 1.0000 . ?
C58B_2 C59B_2 1.503(4) . ?
C58B_2 H58B_2 1.0000 . ?
C59B_2 H59C_2 0.9900 . ?
C59B_2 H59D_2 0.9900 . ?

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
C50B_1 Fe1_1 N2_1 93.2(12) . . ?
C50_1 Fe1_1 N2_1 92.4(6) . . ?
C50B_1 Fe1_1 N1_1 92.9(14) . . ?
C50_1 Fe1_1 N1_1 89.6(7) . . ?
N2_1 Fe1_1 N1_1 91.0(3) . . ?
C50B_1 Fe1_1 N4_1 91.7(12) . . ?
C50_1 Fe1_1 N4_1 92.4(6) . . ?
N2_1 Fe1_1 N4_1 175.1(5) . . ?
N1_1 Fe1_1 N4_1 89.3(3) . . ?
C50B_1 Fe1_1 N3_1 89.9(14) . . ?
C50_1 Fe1_1 N3_1 93.3(7) . . ?
N2_1 Fe1_1 N3_1 89.6(3) . . ?
N1_1 Fe1_1 N3_1 177.0(5) . . ?
N4_1 Fe1_1 N3_1 89.8(3) . . ?
C50B_1 Fe1_1 N5_1 176.9(16) . . ?
C50_1 Fe1_1 N5_1 178.4(7) . . ?
N2_1 Fe1_1 N5_1 88.8(4) . . ?
N1_1 Fe1_1 N5_1 89.4(4) . . ?
N4_1 Fe1_1 N5_1 86.3(4) . . ?
N3_1 Fe1_1 N5_1 87.7(4) . . ?
C1_1 N1_1 C4_1 105.1(5) . . ?
C1_1 N1_1 Fe1_1 127.9(5) . . ?
C4_1 N1_1 Fe1_1 126.7(5) . . ?
C6_1 N2_1 C9_1 105.3(5) . . ?
C6_1 N2_1 Fe1_1 126.6(5) . . ?
C9_1 N2_1 Fe1_1 127.8(5) . . ?
C14_1 N3_1 C11_1 105.3(5) . . ?
C14_1 N3_1 Fe1_1 127.6(5) . . ?
C11_1 N3_1 Fe1_1 127.1(5) . . ?
C16_1 N4_1 C19_1 104.7(5) . . ?
C16_1 N4_1 Fe1_1 127.3(5) . . ?
C19_1 N4_1 Fe1_1 127.8(5) . . ?
C45_1 N5_1 C49_1 114.1(12) . . ?
C45_1 N5_1 Fe1_1 122.6(9) . . ?
C49_1 N5_1 Fe1_1 123.2(9) . . ?
N1_1 C1_1 C20_1 124.9(7) . . ?
N1_1 C1_1 C2_1 109.9(6) . . ?
C20_1 C1_1 C2_1 125.1(7) . . ?
C3_1 C2_1 C1_1 107.6(8) . . ?
C3_1 C2_1 H2_1 126.2 . . ?
C1_1 C2_1 H2_1 126.2 . . ?
C2_1 C3_1 C4_1 107.0(8) . . ?
C2_1 C3_1 H3_1 126.5 . . ?
C4_1 C3_1 H3_1 126.5 . . ?
N1_1 C4_1 C5_1 124.4(7) . . ?
N1_1 C4_1 C3_1 110.3(7) . . ?
C5_1 C4_1 C3_1 125.2(6) . . ?
C4_1 C5_1 C6_1 126.4(6) . . ?
C4_1 C5_1 C21_1 118.1(6) . . ?
C6_1 C5_1 C21_1 115.5(6) . . ?
N2_1 C6_1 C5_1 124.7(7) . . ?
N2_1 C6_1 C7_1 109.4(7) . . ?
C5_1 C6_1 C7_1 125.9(7) . . ?
C8_1 C7_1 C6_1 108.3(9) . . ?
C8_1 C7_1 H7_1 125.8 . . ?
C6_1 C7_1 H7_1 125.8 . . ?
C7_1 C8_1 C9_1 106.4(9) . . ?
C7_1 C8_1 H8_1 126.8 . . ?
C9_1 C8_1 H8_1 126.8 . . ?
N2_1 C9_1 C10_1 125.0(7) . . ?
N2_1 C9_1 C8_1 110.6(7) . . ?
C10_1 C9_1 C8_1 124.4(7) . . ?
C9_1 C10_1 C11_1 124.4(7) . . ?
C9_1 C10_1 C27_1 117.6(6) . . ?
C11_1 C10_1 C27_1 117.8(6) . . ?
N3_1 C11_1 C10_1 125.7(7) . . ?
N3_1 C11_1 C12_1 109.0(6) . . ?
C10_1 C11_1 C12_1 125.0(7) . . ?
C13_1 C12_1 C11_1 108.9(8) . . ?
C13_1 C12_1 H12_1 125.5 . . ?
C11_1 C12_1 H12_1 125.5 . . ?
C12_1 C13_1 C14_1 105.8(8) . . ?
C12_1 C13_1 H13_1 127.1 . . ?
C14_1 C13_1 H13_1 127.1 . . ?
N3_1 C14_1 C15_1 125.1(7) . . ?
N3_1 C14_1 C13_1 111.0(6) . . ?
C15_1 C14_1 C13_1 124.0(7) . . ?
C14_1 C15_1 C16_1 124.7(6) . . ?
C14_1 C15_1 C33_1 118.8(6) . . ?
C16_1 C15_1 C33_1 116.5(6) . . ?
N4_1 C16_1 C15_1 125.4(7) . . ?
N4_1 C16_1 C17_1 111.3(6) . . ?
C15_1 C16_1 C17_1 123.3(7) . . ?
C18_1 C17_1 C16_1 105.8(8) . . ?
C18_1 C17_1 H17_1 127.1 . . ?
C16_1 C17_1 H17_1 127.1 . . ?
C17_1 C18_1 C19_1 108.4(8) . . ?
C17_1 C18_1 H18_1 125.8 . . ?
C19_1 C18_1 H18_1 125.8 . . ?
N4_1 C19_1 C20_1 125.1(7) . . ?
N4_1 C19_1 C18_1 109.6(7) . . ?
C20_1 C19_1 C18_1 125.2(7) . . ?
C1_1 C20_1 C19_1 124.5(7) . . ?
C1_1 C20_1 C39_1 119.0(6) . . ?
C19_1 C20_1 C39_1 116.4(6) . . ?
C22_1 C21_1 C26_1 120.0 . . ?
C22_1 C21_1 C5_1 117.7(6) . . ?
C26_1 C21_1 C5_1 122.3(6) . . ?
F1_1 C22_1 C21_1 121.1(6) . . ?
F1_1 C22_1 C23_1 118.9(6) . . ?
C21_1 C22_1 C23_1 120.0 . . ?
F2_1 C23_1 C22_1 120.6(5) . . ?
F2_1 C23_1 C24_1 119.4(5) . . ?
C22_1 C23_1 C24_1 120.0 . . ?
F3_1 C24_1 C25_1 119.8(5) . . ?
F3_1 C24_1 C23_1 120.1(5) . . ?
C25_1 C24_1 C23_1 120.0 . . ?
F4_1 C25_1 C24_1 119.8(5) . . ?
F4_1 C25_1 C26_1 120.2(5) . . ?
C24_1 C25_1 C26_1 120.0 . . ?
F5_1 C26_1 C25_1 119.3(6) . . ?
F5_1 C26_1 C21_1 120.6(6) . . ?
C25_1 C26_1 C21_1 120.0 . . ?
C28_1 C27_1 C32_1 120.0 . . ?
C28_1 C27_1 C10_1 119.8(8) . . ?
C32_1 C27_1 C10_1 120.2(8) . . ?
F6_1 C28_1 C29_1 118.1(8) . . ?
F6_1 C28_1 C27_1 121.8(8) . . ?
C29_1 C28_1 C27_1 120.0 . . ?
F7_1 C29_1 C28_1 121.5(8) . . ?
F7_1 C29_1 C30_1 118.4(8) . . ?
C28_1 C29_1 C30_1 120.0 . . ?
F8_1 C30_1 C31_1 119.2(8) . . ?
F8_1 C30_1 C29_1 120.8(8) . . ?
C31_1 C30_1 C29_1 120.0 . . ?
F9_1 C31_1 C32_1 119.0(8) . . ?
F9_1 C31_1 C30_1 121.0(8) . . ?
C32_1 C31_1 C30_1 120.0 . . ?
F10_1 C32_1 C31_1 120.3(7) . . ?
F10_1 C32_1 C27_1 119.7(7) . . ?
C31_1 C32_1 C27_1 120.0 . . ?
C34_1 C33_1 C38_1 120.0 . . ?
C34_1 C33_1 C15_1 121.1(7) . . ?
C38_1 C33_1 C15_1 118.8(7) . . ?
F11_1 C34_1 C33_1 121.2(6) . . ?
F11_1 C34_1 C35_1 118.8(6) . . ?
C33_1 C34_1 C35_1 120.0 . . ?
F12_1 C35_1 C34_1 120.7(6) . . ?
F12_1 C35_1 C36_1 119.2(6) . . ?
C34_1 C35_1 C36_1 120.0 . . ?
F13_1 C36_1 C37_1 119.7(6) . . ?
F13_1 C36_1 C35_1 120.2(6) . . ?
C37_1 C36_1 C35_1 120.0 . . ?
F14_1 C37_1 C38_1 120.2(6) . . ?
F14_1 C37_1 C36_1 119.8(6) . . ?
C38_1 C37_1 C36_1 120.0 . . ?
F15_1 C38_1 C37_1 119.3(6) . . ?
F15_1 C38_1 C33_1 120.7(6) . . ?
C37_1 C38_1 C33_1 120.0 . . ?
C40_1 C39_1 C44_1 120.0 . . ?
C40_1 C39_1 C20_1 120.1(7) . . ?
C44_1 C39_1 C20_1 119.6(7) . . ?
F16_1 C40_1 C41_1 118.4(7) . . ?
F16_1 C40_1 C39_1 121.6(7) . . ?
C41_1 C40_1 C39_1 120.0 . . ?
F17_1 C41_1 C40_1 121.7(8) . . ?
F17_1 C41_1 C42_1 118.3(8) . . ?
C40_1 C41_1 C42_1 120.0 . . ?
F18_1 C42_1 C43_1 119.5(9) . . ?
F18_1 C42_1 C41_1 120.5(9) . . ?
C43_1 C42_1 C41_1 120.0 . . ?
F19_1 C43_1 C42_1 120.4(8) . . ?
F19_1 C43_1 C44_1 119.6(8) . . ?
C42_1 C43_1 C44_1 120.0 . . ?
F20_1 C44_1 C43_1 118.5(7) . . ?
F20_1 C44_1 C39_1 121.5(7) . . ?
C43_1 C44_1 C39_1 120.0 . . ?
N5_1 C45_1 C46_1 124.8(15) . . ?
N5_1 C45_1 H45_1 117.6 . . ?
C46_1 C45_1 H45_1 117.6 . . ?
C47_1 C46_1 C45_1 118.0(19) . . ?
C47_1 C46_1 H46_1 121.0 . . ?
C45_1 C46_1 H46_1 121.0 . . ?
C48_1 C47_1 C46_1 119.8(19) . . ?
C48_1 C47_1 H47_1 120.1 . . ?
C46_1 C47_1 H47_1 120.1 . . ?
C47_1 C48_1 C49_1 116.1(17) . . ?
C47_1 C48_1 H48_1 121.9 . . ?
C49_1 C48_1 H48_1 121.9 . . ?
N5_1 C49_1 C48_1 126.8(15) . . ?
N5_1 C49_1 H49_1 116.6 . . ?
C48_1 C49_1 H49_1 116.6 . . ?
C52_1 C50_1 C51_1 111.2(12) . . ?
C52_1 C50_1 Fe1_1 123.2(11) . . ?
C51_1 C50_1 Fe1_1 125.5(11) . . ?
C54_1 C51_1 C53_1 106.9(19) . . ?
C54_1 C51_1 C50_1 110.6(15) . . ?
C53_1 C51_1 C50_1 110.3(15) . . ?
C54_1 C51_1 H51_1 109.7 . . ?
C53_1 C51_1 H51_1 109.7 . . ?
C50_1 C51_1 H51_1 109.7 . . ?
C56_1 C52_1 C50_1 107.2(16) . . ?
C56_1 C52_1 C55_1 111.4(18) . . ?
C50_1 C52_1 C55_1 108.9(15) . . ?
C56_1 C52_1 H52_1 109.8 . . ?
C50_1 C52_1 H52_1 109.8 . . ?
C55_1 C52_1 H52_1 109.8 . . ?
C57_1 C53_1 C51_1 109.2(16) . . ?
C57_1 C53_1 H53A_1 109.8 . . ?
C51_1 C53_1 H53A_1 109.8 . . ?
C57_1 C53_1 H53B_1 109.8 . . ?
C51_1 C53_1 H53B_1 109.8 . . ?
H53A_1 C53_1 H53B_1 108.3 . . ?
C51_1 C54_1 C58_1 108.1(18) . . ?
C51_1 C54_1 H54A_1 110.1 . . ?
C58_1 C54_1 H54A_1 110.1 . . ?
C51_1 C54_1 H54B_1 110.1 . . ?
C58_1 C54_1 H54B_1 110.1 . . ?
H54A_1 C54_1 H54B_1 108.4 . . ?
C52_1 C55_1 C57_1 108.8(15) . . ?
C52_1 C55_1 H55A_1 109.9 . . ?
C57_1 C55_1 H55A_1 109.9 . . ?
C52_1 C55_1 H55B_1 109.9 . . ?
C57_1 C55_1 H55B_1 109.9 . . ?
H55A_1 C55_1 H55B_1 108.3 . . ?
C52_1 C56_1 C58_1 108.9(19) . . ?
C52_1 C56_1 H56A_1 109.9 . . ?
C58_1 C56_1 H56A_1 109.9 . . ?
C52_1 C56_1 H56B_1 109.9 . . ?
C58_1 C56_1 H56B_1 109.9 . . ?
H56A_1 C56_1 H56B_1 108.3 . . ?
C53_1 C57_1 C59_1 103.5(19) . . ?
C53_1 C57_1 C55_1 115.2(18) . . ?
C59_1 C57_1 C55_1 110.1(19) . . ?
C53_1 C57_1 H57_1 109.3 . . ?
C59_1 C57_1 H57_1 109.3 . . ?
C55_1 C57_1 H57_1 109.3 . . ?
C56_1 C58_1 C59_1 113(2) . . ?
C56_1 C58_1 C54_1 108.7(18) . . ?
C59_1 C58_1 C54_1 107.7(19) . . ?
C56_1 C58_1 H58_1 108.9 . . ?
C59_1 C58_1 H58_1 108.9 . . ?
C54_1 C58_1 H58_1 108.9 . . ?
C57_1 C59_1 C58_1 109.4(19) . . ?
C57_1 C59_1 H59A_1 109.8 . . ?
C58_1 C59_1 H59A_1 109.8 . . ?
C57_1 C59_1 H59B_1 109.8 . . ?
C58_1 C59_1 H59B_1 109.8 . . ?
H59A_1 C59_1 H59B_1 108.2 . . ?
C51B_1 C50B_1 C52B_1 106(2) . . ?
C51B_1 C50B_1 Fe1_1 127(2) . . ?
C52B_1 C50B_1 Fe1_1 127(2) . . ?
C53B_1 C51B_1 C54B_1 99(4) . . ?
C53B_1 C51B_1 C50B_1 114(3) . . ?
C54B_1 C51B_1 C50B_1 115(3) . . ?
C53B_1 C51B_1 H51B_1 109.2 . . ?
C54B_1 C51B_1 H51B_1 109.2 . . ?
C50B_1 C51B_1 H51B_1 109.2 . . ?
C55B_1 C52B_1 C50B_1 117(3) . . ?
C55B_1 C52B_1 C56B_1 108(4) . . ?
C50B_1 C52B_1 C56B_1 110(4) . . ?
C55B_1 C52B_1 H52B_1 107.5 . . ?
C50B_1 C52B_1 H52B_1 107.5 . . ?
C56B_1 C52B_1 H52B_1 107.5 . . ?
C51B_1 C53B_1 C57B_1 112(3) . . ?
C51B_1 C53B_1 H53C_1 109.2 . . ?
C57B_1 C53B_1 H53C_1 109.2 . . ?
C51B_1 C53B_1 H53D_1 109.2 . . ?
C57B_1 C53B_1 H53D_1 109.2 . . ?
H53C_1 C53B_1 H53D_1 107.9 . . ?
C58B_1 C54B_1 C51B_1 107(3) . . ?
C58B_1 C54B_1 H54C_1 110.2 . . ?
C51B_1 C54B_1 H54C_1 110.2 . . ?
C58B_1 C54B_1 H54D_1 110.2 . . ?
C51B_1 C54B_1 H54D_1 110.2 . . ?
H54C_1 C54B_1 H54D_1 108.5 . . ?
C57B_1 C55B_1 C52B_1 107(3) . . ?
C57B_1 C55B_1 H55C_1 110.3 . . ?
C52B_1 C55B_1 H55C_1 110.3 . . ?
C57B_1 C55B_1 H55D_1 110.3 . . ?
C52B_1 C55B_1 H55D_1 110.3 . . ?
H55C_1 C55B_1 H55D_1 108.6 . . ?
C52B_1 C56B_1 C58B_1 108(3) . . ?
C52B_1 C56B_1 H56C_1 110.2 . . ?
C58B_1 C56B_1 H56C_1 110.2 . . ?
C52B_1 C56B_1 H56D_1 110.2 . . ?
C58B_1 C56B_1 H56D_1 110.2 . . ?
H56C_1 C56B_1 H56D_1 108.5 . . ?
C53B_1 C57B_1 C55B_1 114(3) . . ?
C53B_1 C57B_1 C59B_1 101(4) . . ?
C55B_1 C57B_1 C59B_1 111(3) . . ?
C53B_1 C57B_1 H57B_1 110.2 . . ?
C55B_1 C57B_1 H57B_1 110.2 . . ?
C59B_1 C57B_1 H57B_1 110.2 . . ?
C54B_1 C58B_1 C59B_1 103(4) . . ?
C54B_1 C58B_1 C56B_1 116(4) . . ?
C59B_1 C58B_1 C56B_1 111(4) . . ?
C54B_1 C58B_1 H58B_1 109.0 . . ?
C59B_1 C58B_1 H58B_1 109.0 . . ?
C56B_1 C58B_1 H58B_1 109.0 . . ?
C57B_1 C59B_1 C58B_1 109(3) . . ?
C57B_1 C59B_1 H59C_1 109.8 . . ?
C58B_1 C59B_1 H59C_1 109.8 . . ?
C57B_1 C59B_1 H59D_1 109.8 . . ?
C58B_1 C59B_1 H59D_1 109.8 . . ?
H59C_1 C59B_1 H59D_1 108.2 . . ?
C50_2 Fe1_2 N4_2 91.2(9) . . ?
C50B_2 Fe1_2 N4_2 91.1(12) . . ?
C50_2 Fe1_2 N3_2 92.4(8) . . ?
C50B_2 Fe1_2 N3_2 93.9(9) . . ?
N4_2 Fe1_2 N3_2 90.6(3) . . ?
C50_2 Fe1_2 N2_2 91.2(9) . . ?
C50B_2 Fe1_2 N2_2 91.3(12) . . ?
N4_2 Fe1_2 N2_2 177.6(4) . . ?
N3_2 Fe1_2 N2_2 89.2(3) . . ?
C50_2 Fe1_2 N1_2 92.6(7) . . ?
C50B_2 Fe1_2 N1_2 91.0(9) . . ?
N4_2 Fe1_2 N1_2 90.2(3) . . ?
N3_2 Fe1_2 N1_2 175.0(4) . . ?
N2_2 Fe1_2 N1_2 89.7(3) . . ?
C50_2 Fe1_2 N5_2 178.5(7) . . ?
C50B_2 Fe1_2 N5_2 177.0(11) . . ?
N4_2 Fe1_2 N5_2 89.3(4) . . ?
N3_2 Fe1_2 N5_2 89.0(4) . . ?
N2_2 Fe1_2 N5_2 88.3(4) . . ?
N1_2 Fe1_2 N5_2 86.1(4) . . ?
C1_2 N1_2 C4_2 105.6(6) . . ?
C1_2 N1_2 Fe1_2 127.4(6) . . ?
C4_2 N1_2 Fe1_2 127.0(6) . . ?
C9_2 N2_2 C6_2 104.1(6) . . ?
C9_2 N2_2 Fe1_2 128.6(6) . . ?
C6_2 N2_2 Fe1_2 127.2(6) . . ?
C14_2 N3_2 C11_2 104.3(6) . . ?
C14_2 N3_2 Fe1_2 127.5(6) . . ?
C11_2 N3_2 Fe1_2 128.2(6) . . ?
C16_2 N4_2 C19_2 106.7(6) . . ?
C16_2 N4_2 Fe1_2 126.5(6) . . ?
C19_2 N4_2 Fe1_2 126.5(6) . . ?
C45_2 N5_2 C49_2 115.1(12) . . ?
C45_2 N5_2 Fe1_2 121.1(8) . . ?
C49_2 N5_2 Fe1_2 123.7(8) . . ?
N1_2 C1_2 C20_2 125.0(8) . . ?
N1_2 C1_2 C2_2 110.3(8) . . ?
C20_2 C1_2 C2_2 124.7(9) . . ?
C3_2 C2_2 C1_2 106.5(10) . . ?
C3_2 C2_2 H2_2 126.8 . . ?
C1_2 C2_2 H2_2 126.8 . . ?
C2_2 C3_2 C4_2 108.4(10) . . ?
C2_2 C3_2 H3_2 125.8 . . ?
C4_2 C3_2 H3_2 125.8 . . ?
N1_2 C4_2 C5_2 126.9(8) . . ?
N1_2 C4_2 C3_2 109.1(8) . . ?
C5_2 C4_2 C3_2 123.9(8) . . ?
C6_2 C5_2 C4_2 122.4(7) . . ?
C6_2 C5_2 C21B_2 128.4(10) . . ?
C4_2 C5_2 C21B_2 107.7(9) . . ?
C6_2 C5_2 C21_2 116.0(7) . . ?
C4_2 C5_2 C21_2 121.5(7) . . ?
N2_2 C6_2 C5_2 126.6(8) . . ?
N2_2 C6_2 C7_2 111.0(7) . . ?
C5_2 C6_2 C7_2 122.4(7) . . ?
C8_2 C7_2 C6_2 106.9(9) . . ?
C8_2 C7_2 H7_2 126.5 . . ?
C6_2 C7_2 H7_2 126.5 . . ?
C7_2 C8_2 C9_2 107.0(9) . . ?
C7_2 C8_2 H8_2 126.5 . . ?
C9_2 C8_2 H8_2 126.5 . . ?
N2_2 C9_2 C10_2 123.1(8) . . ?
N2_2 C9_2 C8_2 110.9(7) . . ?
C10_2 C9_2 C8_2 125.7(8) . . ?
C11_2 C10_2 C9_2 126.5(7) . . ?
C11_2 C10_2 C27_2 116.5(7) . . ?
C9_2 C10_2 C27_2 116.9(7) . . ?
N3_2 C11_2 C10_2 123.8(7) . . ?
N3_2 C11_2 C12_2 111.4(7) . . ?
C10_2 C11_2 C12_2 124.6(8) . . ?
C13_2 C12_2 C11_2 106.0(10) . . ?
C13_2 C12_2 H12_2 127.0 . . ?
C11_2 C12_2 H12_2 127.0 . . ?
C12_2 C13_2 C14_2 108.1(10) . . ?
C12_2 C13_2 H13_2 126.0 . . ?
C14_2 C13_2 H13_2 126.0 . . ?
N3_2 C14_2 C15_2 123.8(7) . . ?
N3_2 C14_2 C13_2 110.2(7) . . ?
C15_2 C14_2 C13_2 125.7(8) . . ?
C14_2 C15_2 C16_2 126.3(7) . . ?
C14_2 C15_2 C33_2 120.6(9) . . ?
C16_2 C15_2 C33_2 113.0(8) . . ?
C14_2 C15_2 C33B_2 116.5(9) . . ?
C16_2 C15_2 C33B_2 117.1(9) . . ?
N4_2 C16_2 C15_2 124.8(8) . . ?
N4_2 C16_2 C17_2 109.4(8) . . ?
C15_2 C16_2 C17_2 125.7(8) . . ?
C18_2 C17_2 C16_2 107.0(10) . . ?
C18_2 C17_2 H17_2 126.5 . . ?
C16_2 C17_2 H17_2 126.5 . . ?
C17_2 C18_2 C19_2 108.4(10) . . ?
C17_2 C18_2 H18_2 125.8 . . ?
C19_2 C18_2 H18_2 125.8 . . ?
N4_2 C19_2 C20_2 125.9(8) . . ?
N4_2 C19_2 C18_2 108.5(8) . . ?
C20_2 C19_2 C18_2 125.6(8) . . ?
C19_2 C20_2 C1_2 124.6(8) . . ?
C19_2 C20_2 C39_2 117.7(7) . . ?
C1_2 C20_2 C39_2 117.7(7) . . ?
C22B_2 C21B_2 C26B_2 120.0 . . ?
C22B_2 C21B_2 C5_2 128.9(8) . . ?
C26B_2 C21B_2 C5_2 108.7(7) . . ?
F1B_2 C22B_2 C21B_2 119.4(5) . . ?
F1B_2 C22B_2 C23B_2 120.3(6) . . ?
C21B_2 C22B_2 C23B_2 120.0 . . ?
F2B_2 C23B_2 C24B_2 120.8(3) . . ?
F2B_2 C23B_2 C22B_2 117.8(6) . . ?
C24B_2 C23B_2 C22B_2 120.0 . . ?
F3B_2 C24B_2 C25B_2 118.8(3) . . ?
F3B_2 C24B_2 C23B_2 118.8(3) . . ?
C25B_2 C24B_2 C23B_2 120.0 . . ?
F4B_2 C25B_2 C24B_2 119.7(4) . . ?
F4B_2 C25B_2 C26B_2 120.3(4) . . ?
C24B_2 C25B_2 C26B_2 120.0 . . ?
F5B_2 C26B_2 C25B_2 119.1(5) . . ?
F5B_2 C26B_2 C21B_2 120.7(4) . . ?
C25B_2 C26B_2 C21B_2 120.0 . . ?
C22_2 C21_2 C26_2 120.0 . . ?
C22_2 C21_2 C5_2 118.9(8) . . ?
C26_2 C21_2 C5_2 121.0(8) . . ?
F1_2 C22_2 C21_2 120.3(8) . . ?
F1_2 C22_2 C23_2 119.6(8) . . ?
C21_2 C22_2 C23_2 120.0 . . ?
F2_2 C23_2 C24_2 120.1(7) . . ?
F2_2 C23_2 C22_2 119.9(7) . . ?
C24_2 C23_2 C22_2 120.0 . . ?
F3_2 C24_2 C23_2 119.4(7) . . ?
F3_2 C24_2 C25_2 120.5(7) . . ?
C23_2 C24_2 C25_2 120.0 . . ?
F4_2 C25_2 C24_2 118.8(7) . . ?
F4_2 C25_2 C26_2 121.0(7) . . ?
C24_2 C25_2 C26_2 120.0 . . ?
F5_2 C26_2 C25_2 118.5(8) . . ?
F5_2 C26_2 C21_2 121.4(8) . . ?
C25_2 C26_2 C21_2 120.0 . . ?
C28_2 C27_2 C32_2 120.0 . . ?
C28_2 C27_2 C10_2 118.7(8) . . ?
C32_2 C27_2 C10_2 121.2(8) . . ?
F6_2 C28_2 C27_2 120.4(9) . . ?
F6_2 C28_2 C29_2 119.6(9) . . ?
C27_2 C28_2 C29_2 120.0 . . ?
F7_2 C29_2 C28_2 120.1(10) . . ?
F7_2 C29_2 C30_2 119.9(10) . . ?
C28_2 C29_2 C30_2 120.0 . . ?
F8_2 C30_2 C31_2 120.7(11) . . ?
F8_2 C30_2 C29_2 119.3(11) . . ?
C31_2 C30_2 C29_2 120.0 . . ?
F9_2 C31_2 C30_2 120.5(10) . . ?
F9_2 C31_2 C32_2 119.5(10) . . ?
C30_2 C31_2 C32_2 120.0 . . ?
F10_2 C32_2 C31_2 119.1(9) . . ?
F10_2 C32_2 C27_2 120.9(9) . . ?
C31_2 C32_2 C27_2 120.0 . . ?
C34B_2 C33B_2 C38B_2 120.0 . . ?
C34B_2 C33B_2 C15_2 117.7(11) . . ?
C38B_2 C33B_2 C15_2 122.3(11) . . ?
F11B_2 C34B_2 C33B_2 121.2(11) . . ?
F11B_2 C34B_2 C35B_2 118.6(11) . . ?
C33B_2 C34B_2 C35B_2 120.0 . . ?
F12B_2 C35B_2 C34B_2 120.9(11) . . ?
F12B_2 C35B_2 C36B_2 119.0(11) . . ?
C34B_2 C35B_2 C36B_2 120.0 . . ?
F13B_2 C36B_2 C37B_2 119.6(11) . . ?
F13B_2 C36B_2 C35B_2 120.3(11) . . ?
C37B_2 C36B_2 C35B_2 120.0 . . ?
F14B_2 C37B_2 C38B_2 120.2(11) . . ?
F14B_2 C37B_2 C36B_2 119.8(11) . . ?
C38B_2 C37B_2 C36B_2 120.0 . . ?
F15B_2 C38B_2 C37B_2 119.1(11) . . ?
F15B_2 C38B_2 C33B_2 120.6(11) . . ?
C37B_2 C38B_2 C33B_2 120.0 . . ?
C34_2 C33_2 C38_2 120.0 . . ?
C34_2 C33_2 C15_2 119.7(10) . . ?
C38_2 C33_2 C15_2 119.2(10) . . ?
F11_2 C34_2 C35_2 120.4(10) . . ?
F11_2 C34_2 C33_2 118.9(10) . . ?
C35_2 C34_2 C33_2 120.0 . . ?
F12_2 C35_2 C34_2 118.5(10) . . ?
F12_2 C35_2 C36_2 121.5(10) . . ?
C34_2 C35_2 C36_2 120.0 . . ?
F13_2 C36_2 C35_2 118.1(10) . . ?
F13_2 C36_2 C37_2 121.7(10) . . ?
C35_2 C36_2 C37_2 120.0 . . ?
F14_2 C37_2 C38_2 122.2(10) . . ?
F14_2 C37_2 C36_2 117.8(9) . . ?
C38_2 C37_2 C36_2 120.0 . . ?
F15_2 C38_2 C37_2 117.3(10) . . ?
F15_2 C38_2 C33_2 122.7(9) . . ?
C37_2 C38_2 C33_2 120.0 . . ?
C40_2 C39_2 C44_2 120.0 . . ?
C40_2 C39_2 C20_2 118.7(8) . . ?
C44_2 C39_2 C20_2 121.1(8) . . ?
F16_2 C40_2 C41_2 118.1(8) . . ?
F16_2 C40_2 C39_2 121.9(8) . . ?
C41_2 C40_2 C39_2 120.0 . . ?
F17_2 C41_2 C40_2 121.7(10) . . ?
F17_2 C41_2 C42_2 118.3(10) . . ?
C40_2 C41_2 C42_2 120.0 . . ?
F18_2 C42_2 C43_2 120.8(10) . . ?
F18_2 C42_2 C41_2 119.1(10) . . ?
C43_2 C42_2 C41_2 120.0 . . ?
F19_2 C43_2 C44_2 120.3(10) . . ?
F19_2 C43_2 C42_2 119.7(10) . . ?
C44_2 C43_2 C42_2 120.0 . . ?
F20_2 C44_2 C43_2 119.8(8) . . ?
F20_2 C44_2 C39_2 120.2(8) . . ?
C43_2 C44_2 C39_2 120.0 . . ?
N5_2 C45_2 C46_2 124.0(14) . . ?
N5_2 C45_2 H45_2 118.0 . . ?
C46_2 C45_2 H45_2 118.0 . . ?
C47_2 C46_2 C45_2 120.2(16) . . ?
C47_2 C46_2 H46_2 119.9 . . ?
C45_2 C46_2 H46_2 119.9 . . ?
C46_2 C47_2 C48_2 115.7(17) . . ?
C46_2 C47_2 H47_2 122.1 . . ?
C48_2 C47_2 H47_2 122.1 . . ?
C47_2 C48_2 C49_2 120.5(17) . . ?
C47_2 C48_2 H48_2 119.8 . . ?
C49_2 C48_2 H48_2 119.8 . . ?
N5_2 C49_2 C48_2 123.9(15) . . ?
N5_2 C49_2 H49_2 118.1 . . ?
C48_2 C49_2 H49_2 118.1 . . ?
C52_2 C50_2 C51_2 111.9(14) . . ?
C52_2 C50_2 Fe1_2 122.2(12) . . ?
C51_2 C50_2 Fe1_2 125.9(13) . . ?
C50_2 C51_2 C54_2 106(2) . . ?
C50_2 C51_2 C53_2 108(2) . . ?
C54_2 C51_2 C53_2 113(2) . . ?
C50_2 C51_2 H51_2 110.0 . . ?
C54_2 C51_2 H51_2 110.0 . . ?
C53_2 C51_2 H51_2 110.0 . . ?
C50_2 C52_2 C56_2 106.9(17) . . ?
C50_2 C52_2 C55_2 109(2) . . ?
C56_2 C52_2 C55_2 112(2) . . ?
C50_2 C52_2 H52_2 109.5 . . ?
C56_2 C52_2 H52_2 109.5 . . ?
C55_2 C52_2 H52_2 109.5 . . ?
C57_2 C53_2 C51_2 107(2) . . ?
C57_2 C53_2 H53A_2 110.2 . . ?
C51_2 C53_2 H53A_2 110.2 . . ?
C57_2 C53_2 H53B_2 110.2 . . ?
C51_2 C53_2 H53B_2 110.2 . . ?
H53A_2 C53_2 H53B_2 108.5 . . ?
C51_2 C54_2 C58_2 113(2) . . ?
C51_2 C54_2 H54A_2 109.0 . . ?
C58_2 C54_2 H54A_2 109.0 . . ?
C51_2 C54_2 H54B_2 109.0 . . ?
C58_2 C54_2 H54B_2 109.0 . . ?
H54A_2 C54_2 H54B_2 107.8 . . ?
C57_2 C55_2 C52_2 108(2) . . ?
C57_2 C55_2 H55A_2 110.0 . . ?
C52_2 C55_2 H55A_2 110.0 . . ?
C57_2 C55_2 H55B_2 110.0 . . ?
C52_2 C55_2 H55B_2 110.0 . . ?
H55A_2 C55_2 H55B_2 108.4 . . ?
C58_2 C56_2 C52_2 110(2) . . ?
C58_2 C56_2 H56A_2 109.6 . . ?
C52_2 C56_2 H56A_2 109.6 . . ?
C58_2 C56_2 H56B_2 109.6 . . ?
C52_2 C56_2 H56B_2 109.6 . . ?
H56A_2 C56_2 H56B_2 108.1 . . ?
C53_2 C57_2 C59_2 112(3) . . ?
C53_2 C57_2 C55_2 110(3) . . ?
C59_2 C57_2 C55_2 107(3) . . ?
C53_2 C57_2 H57_2 109.4 . . ?
C59_2 C57_2 H57_2 109.4 . . ?
C55_2 C57_2 H57_2 109.4 . . ?
C59_2 C58_2 C56_2 107(2) . . ?
C59_2 C58_2 C54_2 105(2) . . ?
C56_2 C58_2 C54_2 109(2) . . ?
C59_2 C58_2 H58_2 111.9 . . ?
C56_2 C58_2 H58_2 111.9 . . ?
C54_2 C58_2 H58_2 111.9 . . ?
C58_2 C59_2 C57_2 115(2) . . ?
C58_2 C59_2 H59A_2 108.6 . . ?
C57_2 C59_2 H59A_2 108.6 . . ?
C58_2 C59_2 H59B_2 108.6 . . ?
C57_2 C59_2 H59B_2 108.6 . . ?
H59A_2 C59_2 H59B_2 107.6 . . ?
C52B_2 C50B_2 C51B_2 106.7(19) . . ?
C52B_2 C50B_2 Fe1_2 125.2(16) . . ?
C51B_2 C50B_2 Fe1_2 126.7(17) . . ?
C50B_2 C51B_2 C53B_2 110(3) . . ?
C50B_2 C51B_2 C54B_2 115(3) . . ?
C53B_2 C51B_2 C54B_2 111(3) . . ?
C50B_2 C51B_2 H51B_2 106.9 . . ?
C53B_2 C51B_2 H51B_2 106.9 . . ?
C54B_2 C51B_2 H51B_2 106.9 . . ?
C55B_2 C52B_2 C50B_2 109(3) . . ?
C55B_2 C52B_2 C56B_2 104(3) . . ?
C50B_2 C52B_2 C56B_2 111(3) . . ?
C55B_2 C52B_2 H52B_2 110.8 . . ?
C50B_2 C52B_2 H52B_2 110.8 . . ?
C56B_2 C52B_2 H52B_2 110.8 . . ?
C57B_2 C53B_2 C51B_2 103(3) . . ?
C57B_2 C53B_2 H53C_2 111.2 . . ?
C51B_2 C53B_2 H53C_2 111.2 . . ?
C57B_2 C53B_2 H53D_2 111.2 . . ?
C51B_2 C53B_2 H53D_2 111.2 . . ?
H53C_2 C53B_2 H53D_2 109.1 . . ?
C58B_2 C54B_2 C51B_2 110(3) . . ?
C58B_2 C54B_2 H54C_2 109.8 . . ?
C51B_2 C54B_2 H54C_2 109.8 . . ?
C58B_2 C54B_2 H54D_2 109.8 . . ?
C51B_2 C54B_2 H54D_2 109.8 . . ?
H54C_2 C54B_2 H54D_2 108.2 . . ?
C52B_2 C55B_2 C57B_2 112(3) . . ?
C52B_2 C55B_2 H55C_2 109.1 . . ?
C57B_2 C55B_2 H55C_2 109.1 . . ?
C52B_2 C55B_2 H55D_2 109.1 . . ?
C57B_2 C55B_2 H55D_2 109.1 . . ?
H55C_2 C55B_2 H55D_2 107.9 . . ?
C52B_2 C56B_2 C58B_2 112(3) . . ?
C52B_2 C56B_2 H56C_2 109.3 . . ?
C58B_2 C56B_2 H56C_2 109.3 . . ?
C52B_2 C56B_2 H56D_2 109.3 . . ?
C58B_2 C56B_2 H56D_2 109.3 . . ?
H56C_2 C56B_2 H56D_2 108.0 . . ?
C59B_2 C57B_2 C53B_2 116(4) . . ?
C59B_2 C57B_2 C55B_2 102(3) . . ?
C53B_2 C57B_2 C55B_2 114(3) . . ?
C59B_2 C57B_2 H57B_2 108.2 . . ?
C53B_2 C57B_2 H57B_2 108.2 . . ?
C55B_2 C57B_2 H57B_2 108.2 . . ?
C59B_2 C58B_2 C54B_2 108(3) . . ?
C59B_2 C58B_2 C56B_2 112(3) . . ?
C54B_2 C58B_2 C56B_2 106(3) . . ?
C59B_2 C58B_2 H58B_2 110.2 . . ?
C54B_2 C58B_2 H58B_2 110.2 . . ?
C56B_2 C58B_2 H58B_2 110.2 . . ?
C58B_2 C59B_2 C57B_2 108(3) . . ?
C58B_2 C59B_2 H59C_2 110.1 . . ?
C57B_2 C59B_2 H59C_2 110.1 . . ?
C58B_2 C59B_2 H59D_2 110.1 . . ?
C57B_2 C59B_2 H59D_2 110.1 . . ?
H59C_2 C59B_2 H59D_2 108.4 . . ?

_refine_diff_density_max         0.617
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_mo_CHEM0477_sq
_database_code_depnum_ccdc_archive 'CCDC 1854830'
loop_
_audit_author_name
_audit_author_address
'Jie-Sheng Huang'
;The University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2019-10-26 deposited with the CCDC.	2019-12-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H50 Fe N4, C D Cl3'
_chemical_formula_sum            'C59 H50 Cl3 D Fe N4'
_chemical_formula_weight         979.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.3588(11)
_cell_length_b                   13.5043(14)
_cell_length_c                   16.5422(15)
_cell_angle_alpha                85.786(3)
_cell_angle_beta                 84.240(3)
_cell_angle_gamma                70.986(3)
_cell_volume                     2384.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    445
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      22.5

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.077
_exptl_absorpt_coefficient_mu    0.529
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6540
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2014/5 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 1024
_diffrn_reflns_number            35866
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.280
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8671
_reflns_number_gt                6460
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.000  0.500        62         0 ' '
   2  0.500  0.000  1.000       283       109 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           
There is a chloroform-d solvent molecule co-crystallized 
with the metal complex. The void volume and 
electron counts from PLATON/SQUEEZE are consistent 
with the presence of a chloroform-d solvent molecule per 
asymmetric unit.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+5.0744P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8671
_refine_ls_number_parameters     572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1308
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.38997(4) 0.40157(3) 0.26902(3) 0.01766(13) Uani 1 1 d . . . . .
N1 N 0.2634(2) 0.51578(19) 0.21350(14) 0.0191(6) Uani 1 1 d . . . . .
N2 N 0.4747(2) 0.3546(2) 0.16176(15) 0.0196(6) Uani 1 1 d . . . . .
N3 N 0.5438(2) 0.31974(19) 0.32036(15) 0.0195(6) Uani 1 1 d . . . . .
N4 N 0.3177(2) 0.46354(19) 0.37469(14) 0.0175(6) Uani 1 1 d . . . . .
C1 C 0.1723(3) 0.6003(2) 0.24803(18) 0.0201(7) Uani 1 1 d . . . . .
C2 C 0.1021(3) 0.6674(3) 0.18608(19) 0.0278(8) Uani 1 1 d . . . . .
H2 H 0.0358 0.7313 0.1941 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1477(3) 0.6230(3) 0.11479(19) 0.0261(8) Uani 1 1 d . . . . .
H3 H 0.1195 0.6498 0.0630 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2469(3) 0.5277(2) 0.13096(18) 0.0211(7) Uani 1 1 d . . . . .
C5 C 0.3139(3) 0.4577(3) 0.07290(18) 0.0216(7) Uani 1 1 d . . . . .
C6 C 0.4204(3) 0.3742(3) 0.08882(18) 0.0216(7) Uani 1 1 d . . . . .
C7 C 0.4968(3) 0.3034(3) 0.02945(19) 0.0266(8) Uani 1 1 d . . . . .
H7 H 0.4778 0.2987 -0.0245 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6001(3) 0.2453(3) 0.06443(19) 0.0276(8) Uani 1 1 d . . . . .
H8 H 0.6687 0.1926 0.0395 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5879(3) 0.2773(2) 0.14619(18) 0.0219(7) Uani 1 1 d . . . . .
C10 C 0.6790(3) 0.2396(2) 0.20109(19) 0.0219(7) Uani 1 1 d . . . . .
C11 C 0.6583(3) 0.2643(2) 0.28214(18) 0.0213(7) Uani 1 1 d . . . . .
C12 C 0.7500(3) 0.2284(3) 0.34067(19) 0.0268(8) Uani 1 1 d . . . . .
H12 H 0.8364 0.1919 0.3295 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6912(3) 0.2560(3) 0.4141(2) 0.0268(8) Uani 1 1 d . . . . .
H13 H 0.7281 0.2422 0.4645 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5623(3) 0.3102(2) 0.40213(18) 0.0204(7) Uani 1 1 d . . . . .
C15 C 0.4703(3) 0.3491(2) 0.46458(18) 0.0195(7) Uani 1 1 d . . . . .
C16 C 0.3542(3) 0.4217(2) 0.45040(18) 0.0201(7) Uani 1 1 d . . . . .
C17 C 0.2630(3) 0.4747(3) 0.51272(19) 0.0251(7) Uani 1 1 d . . . . .
H17 H 0.2645 0.4586 0.5696 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1753(3) 0.5513(3) 0.47551(19) 0.0269(8) Uani 1 1 d . . . . .
H18 H 0.1039 0.6007 0.5011 0.032 Uiso 1 1 calc R U . . .
C19 C 0.2094(3) 0.5445(2) 0.38991(18) 0.0200(7) Uani 1 1 d . . . . .
C20 C 0.1437(3) 0.6135(2) 0.33083(18) 0.0214(7) Uani 1 1 d . . . . .
C21 C 0.2750(3) 0.4741(3) -0.01223(19) 0.0238(7) Uani 1 1 d . . . . .
C22 C 0.3517(3) 0.4976(3) -0.0762(2) 0.0263(8) Uani 1 1 d . . . . .
H22 H 0.4277 0.5074 -0.0654 0.032 Uiso 1 1 calc R U . . .
C23 C 0.3189(3) 0.5069(3) -0.1552(2) 0.0299(8) Uani 1 1 d . . . . .
H23 H 0.3727 0.5233 -0.1980 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2098(3) 0.4931(3) -0.1732(2) 0.0311(8) Uani 1 1 d . . . . .
C25 C 0.1318(3) 0.4735(3) -0.1095(2) 0.0392(10) Uani 1 1 d . . . . .
H25 H 0.0545 0.4662 -0.1203 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1637(3) 0.4643(3) -0.0301(2) 0.0360(9) Uani 1 1 d . . . . .
H26 H 0.1079 0.4510 0.0128 0.043 Uiso 1 1 calc R U . . .
C27 C 0.1798(4) 0.4968(4) -0.2604(2) 0.0470(11) Uani 1 1 d . . . . .
H27A H 0.1864 0.5617 -0.2881 0.071 Uiso 1 1 calc R U . . .
H27B H 0.0945 0.4947 -0.2618 0.071 Uiso 1 1 calc R U . . .
H27C H 0.2388 0.4364 -0.2880 0.071 Uiso 1 1 calc R U . . .
C28 C 0.8038(3) 0.1699(3) 0.16936(19) 0.0252(7) Uani 1 1 d . . . . .
C29 C 0.8744(3) 0.2069(3) 0.1086(2) 0.0293(8) Uani 1 1 d . . . . .
H29 H 0.8448 0.2781 0.0895 0.035 Uiso 1 1 calc R U . . .
C30 C 0.9872(3) 0.1417(3) 0.0754(2) 0.0318(8) Uani 1 1 d . . . . .
H30 H 1.0330 0.1684 0.0331 0.038 Uiso 1 1 calc R U . . .
C31 C 1.0346(3) 0.0379(3) 0.1028(2) 0.0308(8) Uani 1 1 d . . . . .
C32 C 0.9659(3) 0.0016(3) 0.1645(2) 0.0343(9) Uani 1 1 d . . . . .
H32 H 0.9970 -0.0689 0.1849 0.041 Uiso 1 1 calc R U . . .
C33 C 0.8514(3) 0.0670(3) 0.1973(2) 0.0312(8) Uani 1 1 d . . . . .
H33 H 0.8056 0.0403 0.2396 0.037 Uiso 1 1 calc R U . . .
C34 C 1.1580(3) -0.0331(3) 0.0669(2) 0.0424(10) Uani 1 1 d . . . . .
H34A H 1.1570 -0.0321 0.0077 0.064 Uiso 1 1 calc R U . . .
H34B H 1.1717 -0.1048 0.0894 0.064 Uiso 1 1 calc R U . . .
H34C H 1.2256 -0.0085 0.0804 0.064 Uiso 1 1 calc R U . . .
C35 C 0.5027(3) 0.3156(2) 0.54962(18) 0.0219(7) Uani 1 1 d . . . . .
C36 C 0.5342(4) 0.2105(3) 0.5750(2) 0.0339(9) Uani 1 1 d . . . . .
H36 H 0.5322 0.1603 0.5383 0.041 Uiso 1 1 calc R U . . .
C37 C 0.5683(4) 0.1782(3) 0.6526(2) 0.0445(10) Uani 1 1 d . . . . .
H37 H 0.5877 0.1060 0.6687 0.053 Uiso 1 1 calc R U . . .
C38 C 0.5748(4) 0.2485(3) 0.7078(2) 0.0367(9) Uani 1 1 d . . . . .
C39 C 0.5454(3) 0.3521(3) 0.6822(2) 0.0321(8) Uani 1 1 d . . . . .
H39 H 0.5501 0.4018 0.7186 0.038 Uiso 1 1 calc R U . . .
C40 C 0.5092(3) 0.3862(3) 0.60457(19) 0.0267(8) Uani 1 1 d . . . . .
H40 H 0.4885 0.4586 0.5889 0.032 Uiso 1 1 calc R U . . .
C41 C 0.6140(5) 0.2132(4) 0.7924(2) 0.0646(14) Uani 1 1 d . . . . .
H41A H 0.6681 0.1399 0.7925 0.097 Uiso 1 1 calc R U . . .
H41B H 0.5397 0.2195 0.8300 0.097 Uiso 1 1 calc R U . . .
H41C H 0.6597 0.2571 0.8098 0.097 Uiso 1 1 calc R U . . .
C42 C 0.0328(3) 0.7047(3) 0.35754(18) 0.0246(7) Uani 1 1 d . . . . .
C43 C -0.0808(3) 0.6910(3) 0.3818(2) 0.0390(9) Uani 1 1 d . . . . .
H43 H -0.0875 0.6225 0.3839 0.047 Uiso 1 1 calc R U . . .
C44 C -0.1853(4) 0.7750(3) 0.4031(3) 0.0457(10) Uani 1 1 d . . . . .
H44 H -0.2625 0.7634 0.4192 0.055 Uiso 1 1 calc R U . . .
C45 C -0.1786(4) 0.8753(3) 0.4012(2) 0.0401(10) Uani 1 1 d . . . . .
C46 C -0.0650(4) 0.8886(3) 0.3799(3) 0.0462(11) Uani 1 1 d . . . . .
H46 H -0.0579 0.9568 0.3799 0.055 Uiso 1 1 calc R U . . .
C47 C 0.0407(4) 0.8045(3) 0.3582(2) 0.0393(9) Uani 1 1 d . . . . .
H47 H 0.1184 0.8160 0.3439 0.047 Uiso 1 1 calc R U . . .
C48 C -0.2946(4) 0.9682(3) 0.4225(3) 0.0636(14) Uani 1 1 d . . . . .
H48A H -0.3323 1.0016 0.3725 0.095 Uiso 1 1 calc R U . . .
H48B H -0.2711 1.0192 0.4510 0.095 Uiso 1 1 calc R U . . .
H48C H -0.3551 0.9436 0.4576 0.095 Uiso 1 1 calc R U . . .
C49 C 0.3102(3) 0.3080(2) 0.27940(18) 0.0219(7) Uani 1 1 d . . . . .
C50 C 0.3761(3) 0.1921(3) 0.2779(2) 0.0301(8) Uani 1 1 d . . . . .
H50 H 0.4686 0.1772 0.2707 0.036 Uiso 1 1 calc R U . . .
C51 C 0.3319(4) 0.1483(3) 0.2080(3) 0.0442(10) Uani 1 1 d . . . . .
H51A H 0.3552 0.1800 0.1555 0.053 Uiso 1 1 calc R U . . .
H51B H 0.3731 0.0715 0.2070 0.053 Uiso 1 1 calc R U . . .
C52 C 0.1924(4) 0.1726(3) 0.2191(3) 0.0484(11) Uani 1 1 d . . . . .
H52 H 0.1642 0.1446 0.1729 0.058 Uiso 1 1 calc R U . . .
C53 C 0.1562(4) 0.1219(3) 0.2986(3) 0.0526(12) Uani 1 1 d . . . . .
H53A H 0.1961 0.0449 0.2980 0.063 Uiso 1 1 calc R U . . .
H53B H 0.0645 0.1372 0.3053 0.063 Uiso 1 1 calc R U . . .
C54 C 0.1987(4) 0.1651(3) 0.3692(3) 0.0471(11) Uani 1 1 d . . . . .
H54 H 0.1759 0.1311 0.4215 0.056 Uiso 1 1 calc R U . . .
C55 C 0.1349(4) 0.2835(3) 0.3717(2) 0.0417(10) Uani 1 1 d . . . . .
H55A H 0.1615 0.3112 0.4180 0.050 Uiso 1 1 calc R U . . .
H55B H 0.0431 0.2997 0.3789 0.050 Uiso 1 1 calc R U . . .
C56 C 0.1719(3) 0.3349(3) 0.2911(2) 0.0313(8) Uani 1 1 d . . . . .
H56 H 0.1321 0.4127 0.2916 0.038 Uiso 1 1 calc R U . . .
C57 C 0.3392(4) 0.1425(3) 0.3593(3) 0.0418(10) Uani 1 1 d . . . . .
H57A H 0.3819 0.0658 0.3604 0.050 Uiso 1 1 calc R U . . .
H57B H 0.3659 0.1716 0.4048 0.050 Uiso 1 1 calc R U . . .
C58 C 0.1301(4) 0.2914(3) 0.2195(3) 0.0447(10) Uani 1 1 d . . . . .
H58A H 0.0382 0.3084 0.2248 0.054 Uiso 1 1 calc R U . . .
H58B H 0.1540 0.3242 0.1676 0.054 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C49 1.770(3) . ?
Fe1 N3 1.974(2) . ?
Fe1 N1 1.975(2) . ?
Fe1 N2 1.976(2) . ?
Fe1 N4 1.977(2) . ?
N1 C1 1.381(4) . ?
N1 C4 1.387(4) . ?
N2 C6 1.379(4) . ?
N2 C9 1.381(4) . ?
N3 C14 1.380(4) . ?
N3 C11 1.386(4) . ?
N4 C19 1.370(4) . ?
N4 C16 1.381(4) . ?
C1 C20 1.386(4) . ?
C1 C2 1.437(4) . ?
C2 C3 1.341(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.437(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C5 C6 1.392(4) . ?
C5 C21 1.498(4) . ?
C6 C7 1.434(4) . ?
C7 C8 1.340(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.430(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(4) . ?
C10 C11 1.384(4) . ?
C10 C28 1.492(4) . ?
C11 C12 1.436(4) . ?
C12 C13 1.342(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.435(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(4) . ?
C15 C16 1.394(4) . ?
C15 C35 1.490(4) . ?
C16 C17 1.435(4) . ?
C17 C18 1.341(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.431(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C20 C42 1.502(4) . ?
C21 C26 1.375(5) . ?
C21 C22 1.388(5) . ?
C22 C23 1.381(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(5) . ?
C24 C27 1.510(5) . ?
C25 C26 1.385(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.379(5) . ?
C28 C29 1.390(5) . ?
C29 C30 1.383(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(5) . ?
C31 C34 1.510(5) . ?
C32 C33 1.395(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.388(4) . ?
C35 C36 1.389(5) . ?
C36 C37 1.376(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(5) . ?
C38 C41 1.508(5) . ?
C39 C40 1.388(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.378(5) . ?
C42 C47 1.381(5) . ?
C43 C44 1.385(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.367(6) . ?
C45 C48 1.527(5) . ?
C46 C47 1.394(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C56 1.488(5) . ?
C49 C50 1.499(4) . ?
C50 C51 1.532(5) . ?
C50 C57 1.540(5) . ?
C50 H50 1.0000 . ?
C51 C52 1.505(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.521(6) . ?
C52 C58 1.528(5) . ?
C52 H52 1.0000 . ?
C53 C54 1.529(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C57 1.518(5) . ?
C54 C55 1.527(5) . ?
C54 H54 1.0000 . ?
C55 C56 1.542(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C58 1.540(5) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?

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
C49 Fe1 N3 99.45(12) . . ?
C49 Fe1 N1 98.30(12) . . ?
N3 Fe1 N1 162.25(10) . . ?
C49 Fe1 N2 94.09(12) . . ?
N3 Fe1 N2 89.35(10) . . ?
N1 Fe1 N2 89.16(10) . . ?
C49 Fe1 N4 94.07(12) . . ?
N3 Fe1 N4 89.35(10) . . ?
N1 Fe1 N4 89.62(10) . . ?
N2 Fe1 N4 171.85(11) . . ?
C1 N1 C4 105.2(2) . . ?
C1 N1 Fe1 127.7(2) . . ?
C4 N1 Fe1 127.0(2) . . ?
C6 N2 C9 104.9(2) . . ?
C6 N2 Fe1 126.1(2) . . ?
C9 N2 Fe1 127.4(2) . . ?
C14 N3 C11 105.0(2) . . ?
C14 N3 Fe1 127.2(2) . . ?
C11 N3 Fe1 127.7(2) . . ?
C19 N4 C16 105.1(2) . . ?
C19 N4 Fe1 127.7(2) . . ?
C16 N4 Fe1 126.3(2) . . ?
N1 C1 C20 125.1(3) . . ?
N1 C1 C2 110.2(3) . . ?
C20 C1 C2 124.4(3) . . ?
C3 C2 C1 107.2(3) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
C5 C4 N1 125.4(3) . . ?
C5 C4 C3 124.8(3) . . ?
N1 C4 C3 109.7(3) . . ?
C4 C5 C6 122.9(3) . . ?
C4 C5 C21 119.4(3) . . ?
C6 C5 C21 117.6(3) . . ?
N2 C6 C5 124.6(3) . . ?
N2 C6 C7 110.3(3) . . ?
C5 C6 C7 124.8(3) . . ?
C8 C7 C6 107.0(3) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 107.4(3) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
N2 C9 C10 124.7(3) . . ?
N2 C9 C8 110.2(3) . . ?
C10 C9 C8 125.0(3) . . ?
C11 C10 C9 123.0(3) . . ?
C11 C10 C28 119.8(3) . . ?
C9 C10 C28 117.2(3) . . ?
C10 C11 N3 125.1(3) . . ?
C10 C11 C12 124.8(3) . . ?
N3 C11 C12 109.8(3) . . ?
C13 C12 C11 107.4(3) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C12 C13 C14 107.2(3) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
N3 C14 C15 125.3(3) . . ?
N3 C14 C13 110.3(3) . . ?
C15 C14 C13 124.3(3) . . ?
C14 C15 C16 122.6(3) . . ?
C14 C15 C35 117.5(3) . . ?
C16 C15 C35 119.8(3) . . ?
N4 C16 C15 124.7(3) . . ?
N4 C16 C17 110.1(3) . . ?
C15 C16 C17 124.7(3) . . ?
C18 C17 C16 107.0(3) . . ?
C18 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C17 C18 C19 107.1(3) . . ?
C17 C18 H18 126.4 . . ?
C19 C18 H18 126.4 . . ?
N4 C19 C20 124.9(3) . . ?
N4 C19 C18 110.6(3) . . ?
C20 C19 C18 124.5(3) . . ?
C1 C20 C19 123.4(3) . . ?
C1 C20 C42 117.8(3) . . ?
C19 C20 C42 118.7(3) . . ?
C26 C21 C22 117.7(3) . . ?
C26 C21 C5 121.4(3) . . ?
C22 C21 C5 120.8(3) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 117.8(3) . . ?
C25 C24 C27 121.7(3) . . ?
C23 C24 C27 120.5(3) . . ?
C24 C25 C26 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 121.1(3) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 118.0(3) . . ?
C33 C28 C10 121.8(3) . . ?
C29 C28 C10 120.2(3) . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 121.1(3) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 118.0(3) . . ?
C32 C31 C34 120.9(3) . . ?
C30 C31 C34 121.1(3) . . ?
C31 C32 C33 120.9(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C28 C33 C32 121.0(3) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 117.7(3) . . ?
C40 C35 C15 121.8(3) . . ?
C36 C35 C15 120.4(3) . . ?
C37 C36 C35 120.9(3) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 121.6(3) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C39 C38 C37 117.5(3) . . ?
C39 C38 C41 120.8(4) . . ?
C37 C38 C41 121.7(4) . . ?
C38 C39 C40 121.7(3) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C35 C40 C39 120.7(3) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 117.9(3) . . ?
C43 C42 C20 120.7(3) . . ?
C47 C42 C20 121.5(3) . . ?
C42 C43 C44 121.3(4) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C45 C44 C43 120.8(4) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C44 117.9(3) . . ?
C46 C45 C48 121.3(4) . . ?
C44 C45 C48 120.7(4) . . ?
C45 C46 C47 121.6(4) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C42 C47 C46 120.4(4) . . ?
C42 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C56 C49 C50 112.8(3) . . ?
C56 C49 Fe1 124.2(2) . . ?
C50 C49 Fe1 123.1(2) . . ?
C49 C50 C51 108.7(3) . . ?
C49 C50 C57 107.7(3) . . ?
C51 C50 C57 109.3(3) . . ?
C49 C50 H50 110.3 . . ?
C51 C50 H50 110.3 . . ?
C57 C50 H50 110.3 . . ?
C52 C51 C50 109.7(3) . . ?
C52 C51 H51A 109.7 . . ?
C50 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
C50 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C51 C52 C53 110.0(4) . . ?
C51 C52 C58 109.1(3) . . ?
C53 C52 C58 110.0(4) . . ?
C51 C52 H52 109.2 . . ?
C53 C52 H52 109.2 . . ?
C58 C52 H52 109.2 . . ?
C52 C53 C54 109.2(3) . . ?
C52 C53 H53A 109.8 . . ?
C54 C53 H53A 109.8 . . ?
C52 C53 H53B 109.8 . . ?
C54 C53 H53B 109.8 . . ?
H53A C53 H53B 108.3 . . ?
C57 C54 C55 108.9(3) . . ?
C57 C54 C53 110.2(4) . . ?
C55 C54 C53 110.1(4) . . ?
C57 C54 H54 109.2 . . ?
C55 C54 H54 109.2 . . ?
C53 C54 H54 109.2 . . ?
C54 C55 C56 108.5(3) . . ?
C54 C55 H55A 110.0 . . ?
C56 C55 H55A 110.0 . . ?
C54 C55 H55B 110.0 . . ?
C56 C55 H55B 110.0 . . ?
H55A C55 H55B 108.4 . . ?
C49 C56 C58 107.4(3) . . ?
C49 C56 C55 109.9(3) . . ?
C58 C56 C55 109.6(3) . . ?
C49 C56 H56 110.0 . . ?
C58 C56 H56 110.0 . . ?
C55 C56 H56 110.0 . . ?
C54 C57 C50 109.8(3) . . ?
C54 C57 H57A 109.7 . . ?
C50 C57 H57A 109.7 . . ?
C54 C57 H57B 109.7 . . ?
C50 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
C52 C58 C56 109.4(3) . . ?
C52 C58 H58A 109.8 . . ?
C56 C58 H58A 109.8 . . ?
C52 C58 H58B 109.8 . . ?
C56 C58 H58B 109.8 . . ?
H58A C58 H58B 108.2 . . ?

_refine_diff_density_max         0.358
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.080



# start Validation Reply Form
_vrf_CHEMW03_mo_CHEM0477_sq      
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.95 <> 1.05
RESPONSE: This is due to the PLATON/SQUEEZE treatment of the 
highly disordered solvent molecules 
at the special position. Description is 
provided in the "refine_special_details" section.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ga_CHEM0660_sq
_database_code_depnum_ccdc_archive 'CCDC 1943319'
loop_
_audit_author_name
_audit_author_address
'Jie-Sheng Huang'
;The University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2019-10-26 deposited with the CCDC.	2019-12-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H36 F20 N8 Ru, 0.25(C6 H14)'
_chemical_formula_sum            'C65.50 H39.50 F20 N8 Ru'
_chemical_formula_weight         1419.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5955 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   24.815(6)
_cell_length_b                   20.891(5)
_cell_length_c                   24.043(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.174(7)
_cell_angle_gamma                90
_cell_volume                     12268(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    817
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      53.16

_exptl_crystal_description       ribbon
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             5700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.017
_exptl_absorpt_coefficient_mu    2.026
_shelx_estimated_absorpt_T_min   0.556
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0446
_exptl_absorpt_correction_T_max  0.1713
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      149(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   'Excillum MetalJet D2'
_diffrn_measurement_device_type  
;
'Bruker D8 VENTURE KAPPA goniometer PHOTON II CPAD'
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            69230
_diffrn_reflns_av_unetI/netI     0.1160
_diffrn_reflns_av_R_equivalents  0.1765
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.421
_diffrn_reflns_theta_max         53.207
_diffrn_reflns_theta_full        53.207
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             10731
_reflns_number_gt                7204
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 717)'
_computing_publication_material  'XP, VERSION 5'
_refine_special_details          
;
# SQUEEZE RESULTS (Version = 160617)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.500  0.000  0.014       661        43 ' '
   2  1.000  0.037  0.750        29        -3 ' '
   3  0.184  0.207  0.071        13        -1 ' '
   4  0.816  0.207  0.429        13        -1 ' '
   5  0.684  0.292  0.571        13        -1 ' '
   6  0.316  0.292  0.929        13        -1 ' '
   7  0.000  0.500  0.726       661        43 ' '
   8  0.500  0.463  0.250        29        -3 ' '
   9  0.500  0.537  0.750        29        -3 ' '
  10  0.684  0.707  0.071        13        -1 ' '
  11  0.316  0.707  0.429        13        -1 ' '
  12  0.184  0.792  0.571        13        -1 ' '
  13  0.816  0.792  0.929        13        -1 ' '
  14  1.000  0.963  0.250        29        -3 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           
Disordered hexane solvent molecules co-crystallized with the 
complex in the unit cell. Calculation of void electron counts by 
PLATON/SQUEEZE is consistent to the presence of two hexane molecules 
per P1 cell, equivalent to a 1:0.25 complex to hexane ratio.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00057(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10731
_refine_ls_number_parameters     839
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.1093
_refine_ls_wR_factor_ref         0.3252
_refine_ls_wR_factor_gt          0.2887
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.194
_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 0.29441(2) 0.50188(2) 0.63275(2) 0.0475(3) Uani 1 1 d . . . . .
F1 F 0.36410(17) 0.2551(2) 0.5932(2) 0.0726(12) Uani 1 1 d . . . . .
F2 F 0.4359(2) 0.1701(2) 0.5650(2) 0.0842(14) Uani 1 1 d . . . . .
F3 F 0.5377(2) 0.2076(3) 0.5531(2) 0.0885(15) Uani 1 1 d . . . . .
F4 F 0.56917(17) 0.3308(3) 0.5750(2) 0.0836(14) Uani 1 1 d . . . . .
F5 F 0.49801(16) 0.4173(2) 0.60311(16) 0.0627(10) Uani 1 1 d . . . . .
F6 F 0.3301(2) 0.4303(2) 0.85319(18) 0.0805(13) Uani 1 1 d . . . . .
F7 F 0.3715(3) 0.4366(3) 0.96437(19) 0.0966(17) Uani 1 1 d . . . . .
F8 F 0.4469(2) 0.5277(4) 1.00329(18) 0.0946(17) Uani 1 1 d . . . . .
F9 F 0.4795(3) 0.6125(4) 0.9313(2) 0.116(2) Uani 1 1 d . . . . .
F10 F 0.4377(2) 0.6058(3) 0.8191(2) 0.0995(18) Uani 1 1 d . . . . .
F11 F 0.08787(18) 0.5647(3) 0.6633(2) 0.0815(13) Uani 1 1 d . . . . .
F12 F 0.0089(2) 0.6431(4) 0.6882(2) 0.1046(19) Uani 1 1 d . . . . .
F13 F 0.0292(2) 0.7688(3) 0.7082(2) 0.109(2) Uani 1 1 d . . . . .
F14 F 0.1300(3) 0.8178(3) 0.7038(3) 0.119(2) Uani 1 1 d . . . . .
F15 F 0.2093(2) 0.7402(3) 0.6792(3) 0.0929(16) Uani 1 1 d . . . . .
F16 F 0.1722(2) 0.3917(3) 0.43398(19) 0.0814(13) Uani 1 1 d . . . . .
F17 F 0.1279(2) 0.3955(4) 0.3232(2) 0.109(2) Uani 1 1 d . . . . .
F18 F 0.1409(3) 0.5017(3) 0.2609(2) 0.113(3) Uani 1 1 d . . . . .
F19 F 0.1980(3) 0.6026(3) 0.31019(19) 0.1002(18) Uani 1 1 d . . . . .
F20 F 0.2431(2) 0.5995(2) 0.42038(18) 0.0742(12) Uani 1 1 d . . . . .
N1 N 0.3066(2) 0.4490(3) 0.5642(2) 0.0494(12) Uani 1 1 d . . . . .
N2 N 0.3609(2) 0.4592(3) 0.6810(2) 0.0481(12) Uani 1 1 d . . . . .
N3 N 0.2807(2) 0.5538(3) 0.7009(2) 0.0535(13) Uani 1 1 d . . . . .
N4 N 0.2277(2) 0.5443(3) 0.5844(2) 0.0533(13) Uani 1 1 d . . . . .
N5 N 0.2491(2) 0.4347(3) 0.6593(2) 0.0555(13) Uani 1 1 d . . . . .
N6 N 0.2418(3) 0.4120(4) 0.7054(3) 0.082(2) Uani 1 1 d . . . . .
N7 N 0.3458(2) 0.5673(3) 0.6115(2) 0.0537(13) Uani 1 1 d . . . . .
N8 N 0.3912(3) 0.5685(3) 0.5960(3) 0.0691(17) Uani 1 1 d . . . . .
C1 C 0.2778(3) 0.4533(3) 0.5100(3) 0.0493(14) Uani 1 1 d . . . . .
C2 C 0.3008(3) 0.4104(4) 0.4740(3) 0.0567(16) Uani 1 1 d . . . . .
H2 H 0.2886 0.4042 0.4346 0.068 Uiso 1 1 calc R U . . .
C3 C 0.3434(3) 0.3806(4) 0.5069(3) 0.0561(16) Uani 1 1 d . . . . .
H3 H 0.3665 0.3492 0.4949 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3472(3) 0.4049(3) 0.5628(3) 0.0496(15) Uani 1 1 d . . . . .
C5 C 0.3875(3) 0.3872(4) 0.6095(3) 0.0512(15) Uani 1 1 d . . . . .
C6 C 0.3934(2) 0.4133(3) 0.6631(3) 0.0497(15) Uani 1 1 d . . . . .
C7 C 0.4361(3) 0.3961(4) 0.7106(3) 0.0546(16) Uani 1 1 d . . . . .
H7 H 0.4643 0.3653 0.7104 0.066 Uiso 1 1 calc R U . . .
C8 C 0.4280(3) 0.4320(4) 0.7547(3) 0.0545(16) Uani 1 1 d . . . . .
H8 H 0.4501 0.4314 0.7913 0.065 Uiso 1 1 calc R U . . .
C9 C 0.3804(3) 0.4717(4) 0.7373(2) 0.0492(14) Uani 1 1 d . . . . .
C10 C 0.3577(3) 0.5139(4) 0.7711(3) 0.0510(15) Uani 1 1 d . . . . .
C11 C 0.3111(3) 0.5505(3) 0.7552(3) 0.0525(15) Uani 1 1 d . . . . .
C12 C 0.2857(3) 0.5909(4) 0.7918(3) 0.0623(18) Uani 1 1 d . . . . .
H12 H 0.2988 0.5985 0.8308 0.075 Uiso 1 1 calc R U . . .
C13 C 0.2403(3) 0.6158(4) 0.7609(3) 0.0590(17) Uani 1 1 d . . . . .
H13 H 0.2150 0.6436 0.7740 0.071 Uiso 1 1 calc R U . . .
C14 C 0.2371(3) 0.5925(3) 0.7037(3) 0.0519(15) Uani 1 1 d . . . . .
C15 C 0.1956(3) 0.6072(4) 0.6582(3) 0.0582(17) Uani 1 1 d . . . . .
C16 C 0.1913(3) 0.5855(4) 0.6032(3) 0.0591(17) Uani 1 1 d . . . . .
C17 C 0.1493(3) 0.6034(4) 0.5557(3) 0.068(2) Uani 1 1 d . . . . .
H17 H 0.1193 0.6313 0.5568 0.081 Uiso 1 1 calc R U . . .
C18 C 0.1609(3) 0.5729(4) 0.5097(3) 0.0635(19) Uani 1 1 d . . . . .
H18 H 0.1406 0.5760 0.4724 0.076 Uiso 1 1 calc R U . . .
C19 C 0.2094(3) 0.5351(4) 0.5271(3) 0.0571(17) Uani 1 1 d . . . . .
C20 C 0.2335(3) 0.4948(3) 0.4933(3) 0.0522(17) Uani 1 1 d . . . . .
C21 C 0.4278(2) 0.3399(4) 0.5977(2) 0.0512(15) Uani 1 1 d . . . . .
C22 C 0.4140(3) 0.2754(4) 0.5879(3) 0.0583(18) Uani 1 1 d . . . . .
C23 C 0.4499(3) 0.2307(4) 0.5732(3) 0.0651(19) Uani 1 1 d . . . . .
C24 C 0.5026(3) 0.2511(4) 0.5679(3) 0.0644(19) Uani 1 1 d . . . . .
C25 C 0.5178(3) 0.3129(4) 0.5792(3) 0.0621(18) Uani 1 1 d . . . . .
C26 C 0.4818(3) 0.3561(4) 0.5932(3) 0.0558(17) Uani 1 1 d . . . . .
C27 C 0.3833(3) 0.5170(4) 0.8329(3) 0.0541(16) Uani 1 1 d . . . . .
C28 C 0.3681(3) 0.4753(4) 0.8710(3) 0.0611(17) Uani 1 1 d . . . . .
C29 C 0.3884(3) 0.4782(5) 0.9279(3) 0.070(2) Uani 1 1 d . . . . .
C30 C 0.4265(3) 0.5233(5) 0.9480(3) 0.071(2) Uani 1 1 d . . . . .
C31 C 0.4436(3) 0.5664(5) 0.9113(3) 0.079(2) Uani 1 1 d . . . . .
C32 C 0.4210(3) 0.5631(4) 0.8542(3) 0.067(2) Uani 1 1 d . . . . .
C33 C 0.1513(3) 0.6497(4) 0.6714(3) 0.0625(19) Uani 1 1 d . . . . .
C34 C 0.0993(3) 0.6278(5) 0.6738(3) 0.070(2) Uani 1 1 d . . . . .
C35 C 0.0585(3) 0.6685(6) 0.6868(3) 0.082(3) Uani 1 1 d . . . . .
C36 C 0.0703(4) 0.7314(5) 0.6970(4) 0.080(2) Uani 1 1 d . . . . .
C37 C 0.1204(4) 0.7545(5) 0.6946(4) 0.084(3) Uani 1 1 d . . . . .
C38 C 0.1599(4) 0.7145(5) 0.6817(3) 0.073(2) Uani 1 1 d . . . . .
C39 C 0.2093(3) 0.4950(4) 0.4306(3) 0.0569(19) Uani 1 1 d . . . . .
C40 C 0.1792(3) 0.4442(4) 0.4048(3) 0.0636(19) Uani 1 1 d . . . . .
C41 C 0.1560(3) 0.4456(6) 0.3472(3) 0.079(3) Uani 1 1 d . . . . .
C42 C 0.1627(4) 0.4996(6) 0.3158(4) 0.086(3) Uani 1 1 d . . . . .
C43 C 0.1919(4) 0.5501(5) 0.3410(3) 0.077(3) Uani 1 1 d . . . . .
C44 C 0.2146(3) 0.5485(4) 0.3977(3) 0.067(2) Uani 1 1 d . . . . .
C45 C 0.2142(3) 0.3777(4) 0.6536(3) 0.0608(18) Uani 1 1 d . . . . .
C46 C 0.1532(3) 0.3831(5) 0.6364(4) 0.076(2) Uani 1 1 d . . . . .
H46 H 0.1406 0.4269 0.6449 0.091 Uiso 1 1 calc R U . . .
C47 C 0.2366(4) 0.3144(5) 0.6401(4) 0.085(2) Uani 1 1 d . . . . .
H47 H 0.2773 0.3141 0.6518 0.102 Uiso 1 1 calc R U . . .
C48 C 0.1271(5) 0.3325(6) 0.6692(5) 0.110(4) Uani 1 1 d . . . . .
H48A H 0.1373 0.3406 0.7103 0.132 Uiso 1 1 calc R U . . .
H48B H 0.0867 0.3346 0.6587 0.132 Uiso 1 1 calc R U . . .
C49 C 0.1392(4) 0.3693(6) 0.5720(4) 0.096(3) Uani 1 1 d . . . . .
H49A H 0.0990 0.3713 0.5593 0.115 Uiso 1 1 calc R U . . .
H49B H 0.1562 0.4023 0.5511 0.115 Uiso 1 1 calc R U . . .
C50 C 0.2111(7) 0.2623(6) 0.6724(5) 0.122(5) Uani 1 1 d . . . . .
H50A H 0.2219 0.2690 0.7136 0.146 Uiso 1 1 calc R U . . .
H50B H 0.2241 0.2196 0.6629 0.146 Uiso 1 1 calc R U . . .
C51 C 0.2213(5) 0.3022(5) 0.5768(4) 0.097(3) Uani 1 1 d . . . . .
H51A H 0.2380 0.3353 0.5559 0.116 Uiso 1 1 calc R U . . .
H51B H 0.2355 0.2599 0.5676 0.116 Uiso 1 1 calc R U . . .
C52 C 0.1474(6) 0.2666(6) 0.6549(4) 0.108(4) Uani 1 1 d . U . . .
H52 H 0.1301 0.2332 0.6759 0.130 Uiso 1 1 calc R U . . .
C53 C 0.1601(5) 0.3036(6) 0.5593(4) 0.098(3) Uani 1 1 d . . . . .
H53 H 0.1502 0.2948 0.5179 0.118 Uiso 1 1 calc R U . . .
C54 C 0.1327(5) 0.2535(7) 0.5922(4) 0.115(4) Uani 1 1 d . . . . .
H54A H 0.0925 0.2553 0.5802 0.138 Uiso 1 1 calc R U . . .
H54B H 0.1453 0.2101 0.5839 0.138 Uiso 1 1 calc R U . . .
C55 C 0.3670(3) 0.6316(4) 0.6086(3) 0.0643(19) Uani 1 1 d . . . . .
C56 C 0.3443(4) 0.6763(4) 0.5608(3) 0.077(2) Uani 1 1 d . . . . .
H56 H 0.3285 0.6510 0.5264 0.093 Uiso 1 1 calc R U . . .
C57 C 0.3910(4) 0.6664(5) 0.6617(3) 0.075(2) Uani 1 1 d . . . . .
H57 H 0.4056 0.6350 0.6921 0.091 Uiso 1 1 calc R U . . .
C58 C 0.3912(5) 0.7172(5) 0.5488(4) 0.096(3) Uani 1 1 d . . . . .
H58A H 0.4202 0.6896 0.5381 0.115 Uiso 1 1 calc R U . . .
H58B H 0.3781 0.7464 0.5168 0.115 Uiso 1 1 calc R U . . .
C59 C 0.2996(4) 0.7173(5) 0.5797(5) 0.095(3) Uani 1 1 d . . . . .
H59A H 0.2697 0.6896 0.5882 0.114 Uiso 1 1 calc R U . . .
H59B H 0.2841 0.7473 0.5492 0.114 Uiso 1 1 calc R U . . .
C60 C 0.4381(4) 0.7084(5) 0.6476(5) 0.094(3) Uani 1 1 d . . . . .
H60A H 0.4556 0.7321 0.6817 0.112 Uiso 1 1 calc R U . . .
H60B H 0.4661 0.6811 0.6349 0.112 Uiso 1 1 calc R U . . .
C61 C 0.3479(4) 0.7087(5) 0.6809(4) 0.085(3) Uani 1 1 d . . . . .
H61A H 0.3643 0.7332 0.7150 0.102 Uiso 1 1 calc R U . . .
H61B H 0.3178 0.6821 0.6905 0.102 Uiso 1 1 calc R U . . .
C62 C 0.4145(5) 0.7559(5) 0.6006(5) 0.094(3) Uani 1 1 d . . . . .
H62 H 0.4447 0.7836 0.5919 0.113 Uiso 1 1 calc R U . . .
C63 C 0.3255(4) 0.7548(5) 0.6328(5) 0.089(3) Uani 1 1 d . . . . .
H63 H 0.2968 0.7824 0.6451 0.107 Uiso 1 1 calc R U . . .
C64 C 0.3713(4) 0.7976(5) 0.6192(5) 0.097(3) Uani 1 1 d . . . . .
H64A H 0.3565 0.8280 0.5887 0.116 Uiso 1 1 calc R U . . .
H64B H 0.3875 0.8226 0.6530 0.116 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N5 1.973(6) . ?
Ru1 N7 1.996(6) . ?
Ru1 N3 2.042(5) . ?
Ru1 N2 2.047(5) . ?
Ru1 N4 2.049(5) . ?
Ru1 N1 2.051(5) . ?
F1 C22 1.336(8) . ?
F2 C23 1.318(9) . ?
F3 C24 1.347(8) . ?
F4 C25 1.349(8) . ?
F5 C26 1.350(9) . ?
F6 C28 1.346(9) . ?
F7 C29 1.353(10) . ?
F8 C30 1.339(8) . ?
F9 C31 1.342(10) . ?
F10 C32 1.344(9) . ?
F11 C34 1.363(11) . ?
F12 C35 1.347(10) . ?
F13 C36 1.350(9) . ?
F14 C37 1.353(12) . ?
F15 C38 1.350(11) . ?
F16 C40 1.329(10) . ?
F17 C41 1.330(12) . ?
F18 C42 1.336(10) . ?
F19 C43 1.347(11) . ?
F20 C44 1.339(10) . ?
N1 C4 1.369(8) . ?
N1 C1 1.374(8) . ?
N2 C6 1.370(8) . ?
N2 C9 1.380(8) . ?
N3 C14 1.364(9) . ?
N3 C11 1.388(8) . ?
N4 C16 1.380(9) . ?
N4 C19 1.385(8) . ?
N5 N6 1.247(8) . ?
N5 C45 1.463(10) . ?
N6 C45 1.492(10) . ?
N7 N8 1.249(8) . ?
N7 C55 1.448(10) . ?
N8 C55 1.501(10) . ?
C1 C20 1.400(9) . ?
C1 C2 1.433(9) . ?
C2 C3 1.356(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(9) . ?
C5 C6 1.383(9) . ?
C5 C21 1.469(9) . ?
C6 C7 1.459(9) . ?
C7 C8 1.342(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.445(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(10) . ?
C10 C11 1.385(10) . ?
C10 C27 1.511(9) . ?
C11 C12 1.440(10) . ?
C12 C13 1.340(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.447(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(10) . ?
C15 C16 1.385(10) . ?
C15 C33 1.489(10) . ?
C16 C17 1.453(10) . ?
C17 C18 1.351(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.438(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(10) . ?
C20 C39 1.521(10) . ?
C21 C22 1.400(11) . ?
C21 C26 1.406(9) . ?
C22 C23 1.378(10) . ?
C23 C24 1.403(11) . ?
C24 C25 1.359(12) . ?
C25 C26 1.353(10) . ?
C27 C28 1.365(11) . ?
C27 C32 1.377(11) . ?
C28 C29 1.374(11) . ?
C29 C30 1.360(14) . ?
C30 C31 1.378(14) . ?
C31 C32 1.390(11) . ?
C33 C34 1.379(12) . ?
C33 C38 1.385(13) . ?
C34 C35 1.400(13) . ?
C35 C36 1.360(14) . ?
C36 C37 1.343(15) . ?
C37 C38 1.367(12) . ?
C39 C40 1.380(11) . ?
C39 C44 1.390(11) . ?
C40 C41 1.405(11) . ?
C41 C42 1.384(15) . ?
C42 C43 1.359(15) . ?
C43 C44 1.381(12) . ?
C45 C47 1.493(12) . ?
C45 C46 1.502(11) . ?
C46 C48 1.529(14) . ?
C46 C49 1.553(13) . ?
C46 H46 1.0000 . ?
C47 C51 1.524(14) . ?
C47 C50 1.535(14) . ?
C47 H47 1.0000 . ?
C48 C52 1.527(18) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C53 1.518(16) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C52 1.56(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C53 1.503(16) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C54 1.512(14) . ?
C52 H52 1.0000 . ?
C53 C54 1.539(14) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C57 1.498(11) . ?
C55 C56 1.512(11) . ?
C56 C58 1.514(13) . ?
C56 C59 1.532(13) . ?
C56 H56 1.0000 . ?
C57 C61 1.521(13) . ?
C57 C60 1.546(13) . ?
C57 H57 1.0000 . ?
C58 C62 1.512(16) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C63 1.540(16) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C62 1.539(16) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C63 1.531(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C64 1.508(13) . ?
C62 H62 1.0000 . ?
C63 C64 1.527(13) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?

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
N5 Ru1 N7 174.7(2) . . ?
N5 Ru1 N3 86.2(2) . . ?
N7 Ru1 N3 92.6(2) . . ?
N5 Ru1 N2 87.4(2) . . ?
N7 Ru1 N2 87.5(2) . . ?
N3 Ru1 N2 90.5(2) . . ?
N5 Ru1 N4 92.4(2) . . ?
N7 Ru1 N4 92.7(2) . . ?
N3 Ru1 N4 89.6(2) . . ?
N2 Ru1 N4 179.8(2) . . ?
N5 Ru1 N1 92.9(2) . . ?
N7 Ru1 N1 88.4(2) . . ?
N3 Ru1 N1 178.9(2) . . ?
N2 Ru1 N1 90.1(2) . . ?
N4 Ru1 N1 89.8(2) . . ?
C4 N1 C1 106.5(5) . . ?
C4 N1 Ru1 126.5(4) . . ?
C1 N1 Ru1 126.9(4) . . ?
C6 N2 C9 108.5(5) . . ?
C6 N2 Ru1 126.0(4) . . ?
C9 N2 Ru1 125.5(4) . . ?
C14 N3 C11 106.6(5) . . ?
C14 N3 Ru1 126.9(4) . . ?
C11 N3 Ru1 126.1(4) . . ?
C16 N4 C19 107.0(5) . . ?
C16 N4 Ru1 126.5(4) . . ?
C19 N4 Ru1 126.5(4) . . ?
N6 N5 C45 66.3(5) . . ?
N6 N5 Ru1 137.6(5) . . ?
C45 N5 Ru1 155.4(4) . . ?
N5 N6 C45 63.8(5) . . ?
N8 N7 C55 67.1(5) . . ?
N8 N7 Ru1 137.8(5) . . ?
C55 N7 Ru1 154.3(4) . . ?
N7 N8 C55 62.8(5) . . ?
N1 C1 C20 124.3(6) . . ?
N1 C1 C2 109.6(5) . . ?
C20 C1 C2 126.1(6) . . ?
C3 C2 C1 106.6(6) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
C2 C3 C4 107.7(6) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C5 125.3(6) . . ?
N1 C4 C3 109.6(6) . . ?
C5 C4 C3 125.2(6) . . ?
C6 C5 C4 125.5(6) . . ?
C6 C5 C21 118.7(6) . . ?
C4 C5 C21 115.7(6) . . ?
N2 C6 C5 126.6(6) . . ?
N2 C6 C7 108.3(5) . . ?
C5 C6 C7 125.1(6) . . ?
C8 C7 C6 106.9(6) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
C7 C8 C9 108.8(6) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
N2 C9 C10 126.1(6) . . ?
N2 C9 C8 107.5(5) . . ?
C10 C9 C8 126.4(6) . . ?
C9 C10 C11 126.6(6) . . ?
C9 C10 C27 117.5(6) . . ?
C11 C10 C27 115.7(6) . . ?
C10 C11 N3 125.1(6) . . ?
C10 C11 C12 126.1(6) . . ?
N3 C11 C12 108.8(6) . . ?
C13 C12 C11 107.7(6) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
C12 C13 C14 107.2(6) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
N3 C14 C15 125.0(6) . . ?
N3 C14 C13 109.6(6) . . ?
C15 C14 C13 125.4(6) . . ?
C16 C15 C14 126.6(7) . . ?
C16 C15 C33 117.7(7) . . ?
C14 C15 C33 115.7(6) . . ?
N4 C16 C15 125.0(7) . . ?
N4 C16 C17 108.9(6) . . ?
C15 C16 C17 126.1(7) . . ?
C18 C17 C16 107.1(6) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C17 C18 C19 108.0(6) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 H18 126.0 . . ?
C20 C19 N4 124.8(6) . . ?
C20 C19 C18 126.3(6) . . ?
N4 C19 C18 108.9(6) . . ?
C19 C20 C1 127.5(7) . . ?
C19 C20 C39 116.4(6) . . ?
C1 C20 C39 116.1(6) . . ?
C22 C21 C26 115.2(6) . . ?
C22 C21 C5 121.8(6) . . ?
C26 C21 C5 123.0(7) . . ?
F1 C22 C23 117.5(7) . . ?
F1 C22 C21 119.4(6) . . ?
C23 C22 C21 123.1(7) . . ?
F2 C23 C22 121.6(7) . . ?
F2 C23 C24 120.2(7) . . ?
C22 C23 C24 118.2(7) . . ?
F3 C24 C25 121.6(7) . . ?
F3 C24 C23 118.4(8) . . ?
C25 C24 C23 120.0(7) . . ?
F4 C25 C26 120.6(8) . . ?
F4 C25 C24 118.7(7) . . ?
C26 C25 C24 120.8(7) . . ?
F5 C26 C25 119.1(6) . . ?
F5 C26 C21 118.2(6) . . ?
C25 C26 C21 122.7(7) . . ?
C28 C27 C32 116.6(7) . . ?
C28 C27 C10 120.9(7) . . ?
C32 C27 C10 122.5(7) . . ?
F6 C28 C27 119.6(6) . . ?
F6 C28 C29 117.5(7) . . ?
C27 C28 C29 122.9(8) . . ?
F7 C29 C30 119.3(7) . . ?
F7 C29 C28 121.1(9) . . ?
C30 C29 C28 119.7(8) . . ?
F8 C30 C29 121.2(9) . . ?
F8 C30 C31 119.0(8) . . ?
C29 C30 C31 119.8(7) . . ?
F9 C31 C30 120.0(8) . . ?
F9 C31 C32 120.9(9) . . ?
C30 C31 C32 119.0(8) . . ?
F10 C32 C27 119.7(7) . . ?
F10 C32 C31 118.3(7) . . ?
C27 C32 C31 122.0(8) . . ?
C34 C33 C38 115.7(7) . . ?
C34 C33 C15 122.7(8) . . ?
C38 C33 C15 121.6(7) . . ?
F11 C34 C33 118.7(7) . . ?
F11 C34 C35 119.6(8) . . ?
C33 C34 C35 121.7(9) . . ?
F12 C35 C36 123.0(9) . . ?
F12 C35 C34 117.9(10) . . ?
C36 C35 C34 119.1(8) . . ?
C37 C36 F13 122.5(10) . . ?
C37 C36 C35 120.8(8) . . ?
F13 C36 C35 116.7(10) . . ?
C36 C37 F14 118.8(8) . . ?
C36 C37 C38 119.7(10) . . ?
F14 C37 C38 121.5(10) . . ?
F15 C38 C37 117.4(9) . . ?
F15 C38 C33 119.6(7) . . ?
C37 C38 C33 123.0(9) . . ?
C40 C39 C44 117.5(7) . . ?
C40 C39 C20 122.0(7) . . ?
C44 C39 C20 120.4(7) . . ?
F16 C40 C39 120.6(6) . . ?
F16 C40 C41 117.9(8) . . ?
C39 C40 C41 121.5(8) . . ?
F17 C41 C42 120.6(8) . . ?
F17 C41 C40 120.2(10) . . ?
C42 C41 C40 119.1(9) . . ?
F18 C42 C43 120.4(10) . . ?
F18 C42 C41 119.8(10) . . ?
C43 C42 C41 119.7(8) . . ?
F19 C43 C42 119.3(8) . . ?
F19 C43 C44 119.7(10) . . ?
C42 C43 C44 121.0(9) . . ?
F20 C44 C43 118.5(8) . . ?
F20 C44 C39 120.3(7) . . ?
C43 C44 C39 121.1(9) . . ?
N5 C45 N6 49.9(4) . . ?
N5 C45 C47 120.4(7) . . ?
N6 C45 C47 118.2(7) . . ?
N5 C45 C46 121.1(7) . . ?
N6 C45 C46 119.0(7) . . ?
C47 C45 C46 113.6(7) . . ?
C45 C46 C48 107.8(9) . . ?
C45 C46 C49 107.4(7) . . ?
C48 C46 C49 110.2(8) . . ?
C45 C46 H46 110.4 . . ?
C48 C46 H46 110.4 . . ?
C49 C46 H46 110.4 . . ?
C45 C47 C51 109.2(8) . . ?
C45 C47 C50 108.5(9) . . ?
C51 C47 C50 109.5(9) . . ?
C45 C47 H47 109.9 . . ?
C51 C47 H47 109.9 . . ?
C50 C47 H47 109.9 . . ?
C52 C48 C46 108.7(8) . . ?
C52 C48 H48A 110.0 . . ?
C46 C48 H48A 110.0 . . ?
C52 C48 H48B 110.0 . . ?
C46 C48 H48B 110.0 . . ?
H48A C48 H48B 108.3 . . ?
C53 C49 C46 110.0(8) . . ?
C53 C49 H49A 109.7 . . ?
C46 C49 H49A 109.7 . . ?
C53 C49 H49B 109.7 . . ?
C46 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
C47 C50 C52 108.1(10) . . ?
C47 C50 H50A 110.1 . . ?
C52 C50 H50A 110.1 . . ?
C47 C50 H50B 110.1 . . ?
C52 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
C53 C51 C47 109.7(8) . . ?
C53 C51 H51A 109.7 . . ?
C47 C51 H51A 109.7 . . ?
C53 C51 H51B 109.7 . . ?
C47 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C54 C52 C48 110.9(11) . . ?
C54 C52 C50 108.1(10) . . ?
C48 C52 C50 110.4(9) . . ?
C54 C52 H52 109.1 . . ?
C48 C52 H52 109.1 . . ?
C50 C52 H52 109.1 . . ?
C51 C53 C49 109.0(8) . . ?
C51 C53 C54 111.0(10) . . ?
C49 C53 C54 108.4(9) . . ?
C51 C53 H53 109.5 . . ?
C49 C53 H53 109.5 . . ?
C54 C53 H53 109.5 . . ?
C52 C54 C53 109.8(8) . . ?
C52 C54 H54A 109.7 . . ?
C53 C54 H54A 109.7 . . ?
C52 C54 H54B 109.7 . . ?
C53 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
N7 C55 C57 120.1(6) . . ?
N7 C55 N8 50.1(4) . . ?
C57 C55 N8 119.0(7) . . ?
N7 C55 C56 121.3(7) . . ?
C57 C55 C56 112.8(8) . . ?
N8 C55 C56 119.8(6) . . ?
C55 C56 C58 107.4(8) . . ?
C55 C56 C59 108.2(7) . . ?
C58 C56 C59 111.2(8) . . ?
C55 C56 H56 110.0 . . ?
C58 C56 H56 110.0 . . ?
C59 C56 H56 110.0 . . ?
C55 C57 C61 110.3(7) . . ?
C55 C57 C60 106.9(7) . . ?
C61 C57 C60 109.5(8) . . ?
C55 C57 H57 110.0 . . ?
C61 C57 H57 110.0 . . ?
C60 C57 H57 110.0 . . ?
C62 C58 C56 109.8(7) . . ?
C62 C58 H58A 109.7 . . ?
C56 C58 H58A 109.7 . . ?
C62 C58 H58B 109.7 . . ?
C56 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
C56 C59 C63 108.2(8) . . ?
C56 C59 H59A 110.0 . . ?
C63 C59 H59A 110.0 . . ?
C56 C59 H59B 110.0 . . ?
C63 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
C62 C60 C57 108.8(9) . . ?
C62 C60 H60A 109.9 . . ?
C57 C60 H60A 109.9 . . ?
C62 C60 H60B 109.9 . . ?
C57 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
C57 C61 C63 108.5(7) . . ?
C57 C61 H61A 110.0 . . ?
C63 C61 H61A 110.0 . . ?
C57 C61 H61B 110.0 . . ?
C63 C61 H61B 110.0 . . ?
H61A C61 H61B 108.4 . . ?
C64 C62 C58 111.4(10) . . ?
C64 C62 C60 110.7(8) . . ?
C58 C62 C60 107.6(9) . . ?
C64 C62 H62 109.0 . . ?
C58 C62 H62 109.0 . . ?
C60 C62 H62 109.0 . . ?
C64 C63 C61 110.2(9) . . ?
C64 C63 C59 109.7(9) . . ?
C61 C63 C59 110.4(8) . . ?
C64 C63 H63 108.8 . . ?
C61 C63 H63 108.8 . . ?
C59 C63 H63 108.8 . . ?
C62 C64 C63 108.6(8) . . ?
C62 C64 H64A 110.0 . . ?
C63 C64 H64A 110.0 . . ?
C62 C64 H64B 110.0 . . ?
C63 C64 H64B 110.0 . . ?
H64A C64 H64B 108.3 . . ?

_refine_diff_density_max         1.568
_refine_diff_density_min         -1.956
_refine_diff_density_rms         0.201



# start Validation Reply Form
_vrf_FORMU01_ga_CHEM0660_sq      
;
PROBLEM: There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
RESPONSE: This is due to the highly disordered 
solvent molecules
in the crystal lattice were treated with PLATON/SQUEEZE. Description is 
provided in the "refine_special_details" section.
;

# end Validation Reply Form

