# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_1CH3CN_100K
_database_code_depnum_ccdc_archive 'CCDC 1942449'
loop_
_audit_author_name
_audit_author_address
'Xiao-Peng Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-11-15 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;
_audit_creation_date             2019-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H62 B2 Fe N6 O8'
_chemical_formula_sum            'C78 H62 B2 Fe N6 O8'
_chemical_formula_weight         1288.80
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   31.9544(10)
_cell_length_b                   16.4618(5)
_cell_length_c                   17.8159(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.814(2)
_cell_angle_gamma                90
_cell_volume                     9060.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3992
_cell_measurement_temperature    100
_cell_measurement_theta_max      49.95
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1134 before and 0.0869 after correction.
The Ratio of minimum to maximum transmission is 0.8577.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.945
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.1163
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21892
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        50.626
_diffrn_reflns_theta_max         50.626
_diffrn_reflns_theta_min         2.861
_diffrn_ambient_temperature      99.71
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_source            'Incoatc Ius 3.0 '
_diffrn_source_type              Microfocus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.848
_reflns_Friedel_fraction_max     0.848
_reflns_number_gt                5183
_reflns_number_total             8855
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 1402 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.091(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         8855
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1064P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O5-C49
 1.45 with sigma of 0.01
 B2-C2
 1.6 with sigma of 0.02
 C1-B1
 1.6 with sigma of 0.02
 O8B-C77
 1.45 with sigma of 0.02
 O8A-C77
 1.45 with sigma of 0.02
 O6B-C76
 1.5 with sigma of 0.02
 O6A-C76
 1.5 with sigma of 0.02
 O8A-C78A
 1.45 with sigma of 0.02
 O8B-C78B
 1.45 with sigma of 0.02
 C78A-C77
 2.3 with sigma of 0.02
 C78B-C77
 2.3 with sigma of 0.04
3. Rigid bond restraints
 C8, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C75, O6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C76, O6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(O8B)=Sof(C78B)=Sof(H78D)=Sof(H78E)=Sof(H78F)=1-FVAR(1)
 Sof(O8A)=Sof(C78A)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(1)
 Fixed Sof: H75A(0.35) H75B(0.35) H75C(0.65) H75D(0.65) H76A(0.35) H76B(0.35)
 H76C(0.35) H76D(0.65) H76E(0.65) H76F(0.65) H77A(0.7) H77B(0.7) H77C(0.3)
 H77D(0.3) O6A(0.35) O6B(0.65)
 Fixed Uiso: C78A(0.26017) C78B(0.26947)
5.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C73(H73A,H73B), C75(H75A,H75B), C75(H75C,H75D), C77(H77A,
 H77B), C77(H77C,H77D)
5.b Me refined with riding coordinates:
 C76(H76A,H76B,H76C), C76(H76D,H76E,H76F)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C13(H13), C14(H14), C18(H18),
 C19(H19), C22(H22), C23(H23), C25(H25), C27(H27), C28(H28), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C45(H45),
 C47(H47), C48(H48), C52(H52), C53(H53), C56(H56), C57(H57), C59(H59), C61(H61),
  C62(H62), C67(H67), C68(H68), C69(H69), C70(H70)
5.d Idealised Me refined as rotating group:
 B2(H2A,H2B,H2C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), B1(H1A,H1B,H1C),
 C78A(H78A,H78B,H78C), C78B(H78D,H78E,H78F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B2 B 0.1803(8) 0.3764(15) 0.2846(11) 0.161(10) Uani 1 1 d D . . . .
H2A H 0.154371 0.367721 0.242053 0.241 Uiso 1 1 calc GR . . . .
H2B H 0.171796 0.386309 0.332874 0.241 Uiso 1 1 calc GR . . . .
H2C H 0.198760 0.328000 0.290650 0.241 Uiso 1 1 calc GR . . . .
C1 C 0.3119(6) 0.7582(13) 0.2516(9) 0.127(6) Uani 1 1 d D . . . .
C2 C 0.2059(5) 0.4517(10) 0.2657(7) 0.094(4) Uani 1 1 d D . . . .
C3 C 0.2056(5) 0.7450(10) 0.2789(7) 0.105(5) Uani 1 1 d . . . . .
H3 H 0.230531 0.759813 0.318332 0.127 Uiso 1 1 calc R . . . .
C4 C 0.1711(5) 0.7938(11) 0.2637(7) 0.109(5) Uani 1 1 d . . . . .
H4 H 0.171598 0.842882 0.292058 0.130 Uiso 1 1 calc R . . . .
C5 C 0.1353(5) 0.7729(14) 0.2075(9) 0.120(6) Uani 1 1 d . . . . .
C6 C 0.1362(5) 0.6987(12) 0.1676(8) 0.113(5) Uani 1 1 d . . . . .
H6 H 0.111663 0.682518 0.127988 0.135 Uiso 1 1 calc R . . . .
C7 C 0.1705(5) 0.6527(11) 0.1848(8) 0.117(5) Uani 1 1 d . . . . .
H7 H 0.169977 0.602723 0.157847 0.141 Uiso 1 1 calc R . . . .
C8 C 0.0994(7) 0.8254(12) 0.1915(8) 0.147(7) Uani 1 1 d . U . . .
C9 C 0.0648(6) 0.8650(12) 0.1729(8) 0.130(6) Uani 1 1 d . U . . .
C10 C 0.0240(4) 0.9058(12) 0.1444(8) 0.102(5) Uani 1 1 d . . . . .
C11 C 0.0187(5) 0.9840(12) 0.1681(8) 0.113(5) Uani 1 1 d . . . . .
H11 H 0.042018 1.008944 0.204768 0.135 Uiso 1 1 calc R . . . .
C12 C -0.0190(4) 1.0276(9) 0.1409(7) 0.083(3) Uani 1 1 d . . . . .
C13 C -0.0269(4) 1.1050(12) 0.1661(8) 0.116(5) Uani 1 1 d . . . . .
H13 H -0.005624 1.128244 0.207750 0.139 Uiso 1 1 calc R . . . .
C14 C -0.0623(4) 1.1487(9) 0.1356(7) 0.097(4) Uani 1 1 d . . . . .
H14 H -0.065233 1.203036 0.151619 0.117 Uiso 1 1 calc R . . . .
C15 C -0.0964(4) 1.1094(10) 0.0766(7) 0.094(4) Uani 1 1 d . . . . .
C16 C -0.0926(4) 1.0304(7) 0.0537(6) 0.079(3) Uani 1 1 d . . . . .
C17 C -0.0548(4) 0.9879(8) 0.0856(6) 0.079(3) Uani 1 1 d . . . . .
C18 C -0.0474(5) 0.9089(11) 0.0616(7) 0.113(5) Uani 1 1 d . . . . .
H18 H -0.069988 0.882236 0.024801 0.136 Uiso 1 1 calc R . . . .
C19 C -0.0103(5) 0.8704(10) 0.0883(7) 0.104(4) Uani 1 1 d . . . . .
H19 H -0.006652 0.817667 0.069207 0.125 Uiso 1 1 calc R . . . .
C20 C -0.1304(4) 0.9923(8) 0.0012(6) 0.086(3) Uani 1 1 d . . . . .
C21 C -0.1536(4) 0.9345(7) 0.0280(7) 0.076(3) Uani 1 1 d . . . . .
C22 C -0.1911(5) 0.8980(8) -0.0204(8) 0.103(4) Uani 1 1 d . . . . .
H22 H -0.206768 0.859225 0.001002 0.123 Uiso 1 1 calc R . . . .
C23 C -0.2054(5) 0.9180(9) -0.0997(6) 0.101(4) Uani 1 1 d . . . . .
H23 H -0.230242 0.892944 -0.132412 0.121 Uiso 1 1 calc R . . . .
C24 C -0.1820(5) 0.9754(9) -0.1279(6) 0.090(4) Uani 1 1 d . . . . .
C25 C -0.1949(5) 0.9961(9) -0.2094(8) 0.104(4) Uani 1 1 d . . . . .
H25 H -0.220576 0.973767 -0.242135 0.125 Uiso 1 1 calc R . . . .
C26 C -0.1693(5) 1.0491(10) -0.2392(6) 0.101(4) Uani 1 1 d . . . . .
C27 C -0.1299(4) 1.0824(8) -0.1909(6) 0.091(4) Uani 1 1 d . . . . .
H27 H -0.112308 1.117572 -0.212033 0.110 Uiso 1 1 calc R . . . .
C28 C -0.1185(4) 1.0623(9) -0.1143(7) 0.093(4) Uani 1 1 d . . . . .
H28 H -0.092528 1.084340 -0.082474 0.112 Uiso 1 1 calc R . . . .
C29 C -0.1428(4) 1.0117(8) -0.0806(5) 0.079(3) Uani 1 1 d . . . . .
C30 C -0.1839(5) 1.0739(10) -0.3189(9) 0.125(5) Uani 1 1 d . . . . .
C31 C -0.1969(4) 1.0868(9) -0.3887(9) 0.109(4) Uani 1 1 d . . . . .
C32 C -0.2065(4) 1.0997(10) -0.4691(6) 0.093(4) Uani 1 1 d . . . . .
C33 C -0.1779(4) 1.1226(8) -0.5100(7) 0.092(4) Uani 1 1 d . . . . .
H33 H -0.149141 1.135344 -0.482321 0.111 Uiso 1 1 calc R . . . .
C34 C -0.1886(4) 1.1280(8) -0.5882(7) 0.094(4) Uani 1 1 d . . . . .
H34 H -0.167059 1.143135 -0.613643 0.112 Uiso 1 1 calc R . . . .
C35 C -0.2602(4) 1.0935(9) -0.5946(6) 0.095(4) Uani 1 1 d . . . . .
H35 H -0.289089 1.084777 -0.624018 0.114 Uiso 1 1 calc R . . . .
C36 C -0.2495(5) 1.0868(8) -0.5123(6) 0.099(4) Uani 1 1 d . . . . .
H36 H -0.271295 1.073641 -0.486586 0.118 Uiso 1 1 calc R . . . .
C37 C 0.3449(4) 0.5537(8) 0.2330(6) 0.085(4) Uani 1 1 d . . . . .
H37 H 0.338814 0.590129 0.190282 0.102 Uiso 1 1 calc R . . . .
C38 C 0.3854(4) 0.5208(7) 0.2570(6) 0.083(3) Uani 1 1 d . . . . .
H38 H 0.407291 0.537735 0.233106 0.099 Uiso 1 1 calc R . . . .
C39 C 0.3953(4) 0.4614(8) 0.3175(6) 0.086(4) Uani 1 1 d . . . . .
C40 C 0.3615(4) 0.4421(8) 0.3508(6) 0.082(3) Uani 1 1 d . . . . .
H40 H 0.366054 0.404044 0.392212 0.098 Uiso 1 1 calc R . . . .
C41 C 0.3217(4) 0.4781(7) 0.3240(6) 0.076(3) Uani 1 1 d . . . . .
H41 H 0.299235 0.460676 0.346268 0.091 Uiso 1 1 calc R . . . .
C42 C 0.4369(4) 0.4257(8) 0.3425(6) 0.079(3) Uani 1 1 d . . . . .
C43 C 0.4721(5) 0.3996(10) 0.3612(7) 0.102(4) Uani 1 1 d . . . . .
C44 C 0.5157(5) 0.3612(10) 0.3912(7) 0.098(4) Uani 1 1 d . . . . .
C45 C 0.5512(4) 0.4074(9) 0.3894(7) 0.089(4) Uani 1 1 d . . . . .
H45 H 0.547668 0.460678 0.368165 0.107 Uiso 1 1 calc R . . . .
C46 C 0.5931(5) 0.3747(8) 0.4197(6) 0.086(4) Uani 1 1 d . . . . .
C47 C 0.6308(4) 0.4171(8) 0.4202(6) 0.082(3) Uani 1 1 d . . . . .
H47 H 0.628676 0.470809 0.400005 0.098 Uiso 1 1 calc R . . . .
C48 C 0.6699(5) 0.3841(10) 0.4485(6) 0.094(4) Uani 1 1 d . . . . .
H48 H 0.695428 0.414838 0.451010 0.113 Uiso 1 1 calc R . . . .
C49 C 0.6726(5) 0.3047(10) 0.4738(7) 0.093(4) Uani 1 1 d D . . . .
C50 C 0.6402(5) 0.2596(10) 0.4753(6) 0.085(4) Uani 1 1 d . . . . .
C51 C 0.5965(4) 0.2919(8) 0.4465(6) 0.081(3) Uani 1 1 d . . . . .
C52 C 0.5583(4) 0.2475(8) 0.4458(7) 0.090(4) Uani 1 1 d . . . . .
H52 H 0.560230 0.192872 0.463563 0.108 Uiso 1 1 calc R . . . .
C53 C 0.5204(5) 0.2824(9) 0.4204(7) 0.095(4) Uani 1 1 d . . . . .
H53 H 0.495161 0.252741 0.422037 0.114 Uiso 1 1 calc R . . . .
C54 C 0.6439(4) 0.1712(10) 0.4999(7) 0.093(4) Uani 1 1 d . . . . .
C55 C 0.6314(5) 0.1093(13) 0.4522(7) 0.121(5) Uani 1 1 d . . . . .
C56 C 0.6326(9) 0.0334(13) 0.4784(13) 0.207(12) Uani 1 1 d . . . . .
H56 H 0.622671 -0.008237 0.441104 0.248 Uiso 1 1 calc R . . . .
C57 C 0.6465(7) 0.0106(11) 0.5528(10) 0.171(8) Uani 1 1 d . . . . .
H57 H 0.645963 -0.044701 0.567954 0.205 Uiso 1 1 calc R . . . .
C58 C 0.6621(6) 0.0734(12) 0.6084(8) 0.131(6) Uani 1 1 d . . . . .
C59 C 0.6766(6) 0.0546(11) 0.6892(8) 0.140(7) Uani 1 1 d . . . . .
H59 H 0.680110 -0.000297 0.706171 0.168 Uiso 1 1 calc R . . . .
C60 C 0.6850(5) 0.1150(12) 0.7399(8) 0.125(5) Uani 1 1 d . . . . .
C61 C 0.6845(5) 0.1988(10) 0.7161(7) 0.114(5) Uani 1 1 d . . . . .
H61 H 0.692726 0.240524 0.753800 0.137 Uiso 1 1 calc R . . . .
C62 C 0.6725(5) 0.2173(9) 0.6411(8) 0.107(5) Uani 1 1 d . . . . .
H62 H 0.673004 0.272221 0.625039 0.128 Uiso 1 1 calc R . . . .
C63 C 0.6583(5) 0.1528(10) 0.5829(7) 0.115(5) Uani 1 1 d . . . . .
C64 C 0.7028(6) 0.1004(12) 0.8278(8) 0.138(6) Uani 1 1 d . . . . .
C65 C 0.7114(5) 0.0913(11) 0.8916(8) 0.125(6) Uani 1 1 d . . . . .
C66 C 0.7265(5) 0.0911(11) 0.9733(9) 0.114(5) Uani 1 1 d . . . . .
C67 C 0.7306(5) 0.1601(13) 1.0128(9) 0.126(6) Uani 1 1 d . . . . .
H67 H 0.725126 0.209220 0.983889 0.151 Uiso 1 1 calc R . . . .
C68 C 0.7425(5) 0.1663(10) 1.0950(8) 0.103(4) Uani 1 1 d . . . . .
H68 H 0.746399 0.217708 1.119979 0.123 Uiso 1 1 calc R . . . .
C69 C 0.7436(4) 0.0262(9) 1.1000(7) 0.087(4) Uani 1 1 d . . . . .
H69 H 0.748996 -0.022373 1.129659 0.105 Uiso 1 1 calc R . . . .
C70 C 0.7316(4) 0.0192(10) 1.0204(7) 0.105(4) Uani 1 1 d . . . . .
H70 H 0.726730 -0.032879 0.996823 0.126 Uiso 1 1 calc R . . . .
C71 C -0.1401(5) 1.2315(10) 0.0669(11) 0.129(5) Uani 1 1 d . . . . .
H71A H -0.169583 1.250094 0.039934 0.154 Uiso 1 1 calc R . . . .
H71B H -0.138126 1.231772 0.123309 0.154 Uiso 1 1 calc R . . . .
C72 C -0.1141(9) 1.3078(19) -0.0303(18) 0.249(14) Uani 1 1 d . . . . .
H72A H -0.143882 1.324044 -0.055723 0.373 Uiso 1 1 calc GR . . . .
H72B H -0.106274 1.260222 -0.056875 0.373 Uiso 1 1 calc GR . . . .
H72C H -0.094376 1.352676 -0.032835 0.373 Uiso 1 1 calc GR . . . .
C73 C -0.1633(5) 0.8604(9) 0.1391(7) 0.109(5) Uani 1 1 d . . . . .
H73A H -0.152478 0.862514 0.196292 0.131 Uiso 1 1 calc R . . . .
H73B H -0.194056 0.876989 0.125145 0.131 Uiso 1 1 calc R . . . .
C74 C -0.1172(5) 0.7438(12) 0.1339(10) 0.149(7) Uani 1 1 d . . . . .
H74A H -0.097674 0.774701 0.110121 0.224 Uiso 1 1 calc GR . . . .
H74B H -0.119290 0.687762 0.114723 0.224 Uiso 1 1 calc GR . . . .
H74C H -0.105801 0.743896 0.190418 0.224 Uiso 1 1 calc GR . . . .
C75 C 0.7510(7) 0.3291(19) 0.5303(11) 0.194(11) Uani 1 1 d . U . . .
H75A H 0.741817 0.364519 0.568043 0.233 Uiso 0.35 1 calc R . P A 1
H75B H 0.775866 0.297258 0.560851 0.233 Uiso 0.35 1 calc R . P A 1
H75C H 0.774903 0.311450 0.574527 0.233 Uiso 0.65 1 calc R . P B 2
H75D H 0.741564 0.385306 0.536910 0.233 Uiso 0.65 1 calc R . P B 2
C76 C 0.7977(6) 0.3441(17) 0.4480(12) 0.217(12) Uani 1 1 d D U . . .
H76A H 0.808514 0.384977 0.417628 0.325 Uiso 0.35 1 calc R . P C 1
H76B H 0.822107 0.320888 0.487157 0.325 Uiso 0.35 1 calc R . P C 1
H76C H 0.782859 0.300928 0.413508 0.325 Uiso 0.35 1 calc R . P C 1
H76D H 0.805273 0.335365 0.398685 0.325 Uiso 0.65 1 calc R . P D 2
H76E H 0.796148 0.402538 0.457477 0.325 Uiso 0.65 1 calc R . P D 2
H76F H 0.819917 0.319483 0.490304 0.325 Uiso 0.65 1 calc R . P D 2
C77 C 0.6033(7) 0.0698(13) 0.3182(10) 0.164(8) Uani 1 1 d D . . . .
H77A H 0.611200 0.014008 0.337451 0.197 Uiso 0.7 1 calc R . P E 1
H77B H 0.611024 0.078988 0.268555 0.197 Uiso 0.7 1 calc R . P E 1
H77C H 0.629352 0.044201 0.308229 0.197 Uiso 0.3 1 calc R . P F 2
H77D H 0.589536 0.100413 0.270464 0.197 Uiso 0.3 1 calc R . P F 2
C78A C 0.5364(12) 0.017(3) 0.323(3) 0.260 Uiso 0.65(2) 1 d D . P G 1
H78A H 0.556283 -0.029425 0.328399 0.390 Uiso 0.65(2) 1 calc GR . P G 1
H78B H 0.512087 0.009059 0.277615 0.390 Uiso 0.65(2) 1 calc GR . P G 1
H78C H 0.525526 0.020588 0.369872 0.390 Uiso 0.65(2) 1 calc GR . P G 1
O8A O 0.5589(10) 0.090(2) 0.3147(19) 0.262(15) Uiso 0.65(2) 1 d D . P G 1
Fe1 Fe 0.25958(6) 0.60516(14) 0.25354(9) 0.0879(6) Uani 1 1 d . . . . .
N1 N 0.2944(4) 0.6981(8) 0.2544(6) 0.096(4) Uani 1 1 d . . . . .
N2 N 0.2252(3) 0.5071(9) 0.2563(5) 0.090(3) Uani 1 1 d . . . . .
N3 N 0.2060(3) 0.6729(8) 0.2383(6) 0.101(3) Uani 1 1 d . . . . .
N4 N 0.3120(3) 0.5354(6) 0.2692(5) 0.078(3) Uani 1 1 d . . . . .
N5 N -0.2291(3) 1.1124(7) -0.6310(5) 0.090(3) Uani 1 1 d . . . . .
N6 N 0.7481(3) 0.0949(8) 1.1375(5) 0.091(3) Uani 1 1 d . . . . .
O1 O -0.1353(3) 1.1506(6) 0.0442(5) 0.107(3) Uani 1 1 d . . . . .
O2 O -0.1108(5) 1.2871(9) 0.0528(9) 0.178(5) Uani 1 1 d . . . . .
O3 O -0.1391(3) 0.9148(6) 0.1051(4) 0.105(3) Uani 1 1 d . . . . .
O4 O -0.1598(4) 0.7810(7) 0.1135(5) 0.130(3) Uani 1 1 d . . . . .
O5 O 0.7144(3) 0.2676(7) 0.5041(5) 0.114(3) Uani 1 1 d D . . . .
O7 O 0.6193(3) 0.1290(6) 0.3732(5) 0.127(3) Uani 1 1 d . . . . .
O6A O 0.7684(7) 0.3811(14) 0.4855(14) 0.081(6) Uani 0.35 1 d D . P H 1
O6B O 0.7579(5) 0.3086(14) 0.4448(12) 0.156(7) Uani 0.65 1 d D U P H 2
C78B C 0.552(3) -0.016(5) 0.239(3) 0.269 Uiso 0.35(2) 1 d D . P G 2
H78D H 0.572135 -0.042622 0.213099 0.404 Uiso 0.35(2) 1 calc GR . P G 2
H78E H 0.540678 0.033601 0.210217 0.404 Uiso 0.35(2) 1 calc GR . P G 2
H78F H 0.528132 -0.052821 0.239379 0.404 Uiso 0.35(2) 1 calc GR . P G 2
O8B O 0.5752(7) 0.0053(14) 0.3190(13) 0.091(9) Uiso 0.35(2) 1 d D . P G 2
B1 B 0.3398(13) 0.843(2) 0.2487(17) 0.27(2) Uani 1 1 d D . . . .
H1A H 0.324940 0.875776 0.203902 0.405 Uiso 1 1 calc GR . . . .
H1B H 0.368910 0.829181 0.244122 0.405 Uiso 1 1 calc GR . . . .
H1C H 0.342122 0.874176 0.296511 0.405 Uiso 1 1 calc GR . . . .


_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
B2 H2A 0.9800 . ?
B2 H2B 0.9800 . ?
B2 H2C 0.9800 . ?
B2 C2 1.57(2) . ?
C1 N1 1.14(2) . ?
C1 B1 1.66(2) . ?
C2 N2 1.138(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.335(19) . ?
C3 N3 1.391(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.36(2) . ?
C5 C6 1.42(2) . ?
C5 C8 1.41(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.302(19) . ?
C7 H7 0.9500 . ?
C7 N3 1.325(17) . ?
C8 C9 1.25(2) . ?
C9 C10 1.44(2) . ?
C10 C11 1.38(2) . ?
C10 C19 1.41(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(19) . ?
C12 C13 1.40(2) . ?
C12 C17 1.458(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.333(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.457(17) . ?
C15 C16 1.377(18) . ?
C15 O1 1.406(14) . ?
C16 C17 1.387(16) . ?
C16 C20 1.466(16) . ?
C17 C18 1.408(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.322(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.366(16) . ?
C20 C29 1.444(15) . ?
C21 C22 1.417(16) . ?
C21 O3 1.371(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.408(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(18) . ?
C24 C25 1.445(17) . ?
C24 C29 1.448(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(19) . ?
C26 C27 1.438(18) . ?
C26 C30 1.435(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.361(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(16) . ?
C30 C31 1.225(18) . ?
C31 C32 1.403(18) . ?
C32 C33 1.359(16) . ?
C32 C36 1.409(17) . ?
C33 H33 0.9500 . ?
C33 C34 1.349(15) . ?
C34 H34 0.9500 . ?
C34 N5 1.346(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.422(15) . ?
C35 N5 1.355(14) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.367(15) . ?
C37 N4 1.399(14) . ?
C38 H38 0.9500 . ?
C38 C39 1.430(16) . ?
C39 C40 1.394(16) . ?
C39 C42 1.418(18) . ?
C40 H40 0.9500 . ?
C40 C41 1.372(15) . ?
C41 H41 0.9500 . ?
C41 N4 1.336(13) . ?
C42 C43 1.170(17) . ?
C43 C44 1.50(2) . ?
C44 C45 1.372(19) . ?
C44 C53 1.390(18) . ?
C45 H45 0.9500 . ?
C45 C46 1.417(16) . ?
C46 C47 1.390(17) . ?
C46 C51 1.439(17) . ?
C47 H47 0.9500 . ?
C47 C48 1.340(17) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(19) . ?
C49 C50 1.279(17) . ?
C49 O5 1.442(11) . ?
C50 C51 1.461(16) . ?
C50 C54 1.52(2) . ?
C51 C52 1.418(17) . ?
C52 H52 0.9500 . ?
C52 C53 1.313(16) . ?
C53 H53 0.9500 . ?
C54 C55 1.32(2) . ?
C54 C63 1.464(17) . ?
C55 C56 1.33(3) . ?
C55 O7 1.399(14) . ?
C56 H56 0.9500 . ?
C56 C57 1.34(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.43(2) . ?
C58 C59 1.428(18) . ?
C58 C63 1.379(19) . ?
C59 H59 0.9500 . ?
C59 C60 1.32(2) . ?
C60 C61 1.44(2) . ?
C60 C64 1.54(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.326(16) . ?
C62 H62 0.9500 . ?
C62 C63 1.47(2) . ?
C64 C65 1.109(16) . ?
C65 C66 1.41(2) . ?
C66 C67 1.32(2) . ?
C66 C70 1.44(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.419(19) . ?
C68 H68 0.9500 . ?
C68 N6 1.385(17) . ?
C69 H69 0.9500 . ?
C69 C70 1.375(16) . ?
C69 N6 1.302(16) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 O1 1.411(17) . ?
C71 O2 1.378(19) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 O2 1.50(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 O3 1.415(15) . ?
C73 O4 1.397(16) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 O4 1.453(17) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C75 O5 1.53(3) . ?
C75 O6A 1.38(3) . ?
C75 O6B 1.63(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 H76D 0.9800 . ?
C76 H76E 0.9800 . ?
C76 H76F 0.9800 . ?
C76 O6A 1.42(2) . ?
C76 O6B 1.390(19) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 H77C 0.9900 . ?
C77 H77D 0.9900 . ?
C77 O8A 1.44(2) . ?
C77 O7 1.384(18) . ?
C77 O8B 1.39(2) . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C78A O8A 1.43(3) . ?
Fe1 N1 1.890(14) . ?
Fe1 N2 1.960(15) . ?
Fe1 N3 2.003(11) . ?
Fe1 N4 1.989(9) . ?
Fe1 N5 2.000(8) 3_546 ?
Fe1 N6 2.012(9) 3_454 ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C78B O8B 1.47(3) . ?
B1 H1A 0.9800 . ?
B1 H1B 0.9800 . ?
B1 H1C 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
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
C2 B2 H2A 109.5 . . ?
C2 B2 H2B 109.5 . . ?
C2 B2 H2C 109.5 . . ?
N1 C1 B1 177(2) . . ?
N2 C2 B2 176.2(15) . . ?
C4 C3 H3 119.1 . . ?
C4 C3 N3 121.7(14) . . ?
N3 C3 H3 119.1 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(17) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 117.9(13) . . ?
C4 C5 C8 119(2) . . ?
C8 C5 C6 123.2(17) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.5(14) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 118.8 . . ?
C6 C7 N3 122.5(16) . . ?
N3 C7 H7 118.8 . . ?
C9 C8 C5 173(2) . . ?
C8 C9 C10 174.2(17) . . ?
C11 C10 C9 119.9(17) . . ?
C11 C10 C19 118.1(12) . . ?
C19 C10 C9 121.8(17) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.9(14) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C13 125.2(13) . . ?
C11 C12 C17 117.9(14) . . ?
C13 C12 C17 116.7(11) . . ?
C12 C13 H13 117.7 . . ?
C14 C13 C12 124.5(13) . . ?
C14 C13 H13 117.7 . . ?
C13 C14 H14 121.5 . . ?
C13 C14 C15 116.9(14) . . ?
C15 C14 H14 121.5 . . ?
C16 C15 C14 121.9(11) . . ?
C16 C15 O1 118.0(11) . . ?
O1 C15 C14 120.0(14) . . ?
C15 C16 C17 119.1(11) . . ?
C15 C16 C20 118.3(11) . . ?
C17 C16 C20 122.4(11) . . ?
C16 C17 C12 120.2(12) . . ?
C16 C17 C18 122.5(12) . . ?
C18 C17 C12 117.1(11) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.6(14) . . ?
C19 C18 H18 118.7 . . ?
C10 C19 H19 119.3 . . ?
C18 C19 C10 121.4(14) . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C16 120.5(10) . . ?
C21 C20 C29 118.3(11) . . ?
C29 C20 C16 121.1(12) . . ?
C20 C21 C22 122.1(11) . . ?
C20 C21 O3 116.1(9) . . ?
O3 C21 C22 121.8(11) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.3(13) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 121.4 . . ?
C24 C23 C22 117.2(12) . . ?
C24 C23 H23 121.4 . . ?
C23 C24 C25 119.0(13) . . ?
C23 C24 C29 122.8(11) . . ?
C25 C24 C29 118.1(13) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.1(13) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 121.4(10) . . ?
C25 C26 C30 118.8(14) . . ?
C30 C26 C27 119.8(15) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.4(12) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 118.3 . . ?
C27 C28 C29 123.3(11) . . ?
C29 C28 H28 118.3 . . ?
C20 C29 C24 117.9(12) . . ?
C28 C29 C20 122.4(11) . . ?
C28 C29 C24 119.7(10) . . ?
C31 C30 C26 173.5(18) . . ?
C30 C31 C32 173.0(15) . . ?
C31 C32 C36 117.6(13) . . ?
C33 C32 C31 126.0(12) . . ?
C33 C32 C36 116.4(10) . . ?
C32 C33 H33 118.5 . . ?
C34 C33 C32 123.0(12) . . ?
C34 C33 H33 118.5 . . ?
C33 C34 H34 119.2 . . ?
N5 C34 C33 121.6(12) . . ?
N5 C34 H34 119.2 . . ?
C36 C35 H35 120.0 . . ?
N5 C35 H35 120.0 . . ?
N5 C35 C36 120.0(11) . . ?
C32 C36 C35 119.6(12) . . ?
C32 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 H37 118.9 . . ?
C38 C37 N4 122.3(10) . . ?
N4 C37 H37 118.9 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.1(12) . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 115.5(11) . . ?
C40 C39 C42 122.6(11) . . ?
C42 C39 C38 121.9(12) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.1(10) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 117.2 . . ?
N4 C41 C40 125.6(11) . . ?
N4 C41 H41 117.2 . . ?
C43 C42 C39 176.4(15) . . ?
C42 C43 C44 174.2(15) . . ?
C45 C44 C43 117.1(14) . . ?
C45 C44 C53 121.0(12) . . ?
C53 C44 C43 121.9(15) . . ?
C44 C45 H45 120.5 . . ?
C44 C45 C46 119.1(13) . . ?
C46 C45 H45 120.5 . . ?
C45 C46 C51 118.1(14) . . ?
C47 C46 C45 122.9(13) . . ?
C47 C46 C51 118.9(12) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.5(12) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 120.6 . . ?
C47 C48 C49 118.8(12) . . ?
C49 C48 H48 120.6 . . ?
C48 C49 O5 119.9(15) . . ?
C50 C49 C48 125.0(12) . . ?
C50 C49 O5 115.0(13) . . ?
C49 C50 C51 119.2(13) . . ?
C49 C50 C54 124.0(12) . . ?
C51 C50 C54 116.6(14) . . ?
C46 C51 C50 116.4(13) . . ?
C52 C51 C46 119.6(12) . . ?
C52 C51 C50 124.0(13) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.5(12) . . ?
C53 C52 H52 120.2 . . ?
C44 C53 H53 118.7 . . ?
C52 C53 C44 122.6(13) . . ?
C52 C53 H53 118.7 . . ?
C55 C54 C50 124.5(11) . . ?
C55 C54 C63 117.0(14) . . ?
C63 C54 C50 118.1(14) . . ?
C54 C55 C56 121.5(13) . . ?
C54 C55 O7 115.3(16) . . ?
C56 C55 O7 123.1(19) . . ?
C55 C56 H56 117.2 . . ?
C55 C56 C57 125.6(18) . . ?
C57 C56 H56 117.2 . . ?
C56 C57 H57 121.6 . . ?
C56 C57 C58 116.8(16) . . ?
C58 C57 H57 121.6 . . ?
C59 C58 C57 120.4(17) . . ?
C63 C58 C57 118.1(13) . . ?
C63 C58 C59 121.1(16) . . ?
C58 C59 H59 120.6 . . ?
C60 C59 C58 118.8(16) . . ?
C60 C59 H59 120.6 . . ?
C59 C60 C61 122.1(13) . . ?
C59 C60 C64 122.3(16) . . ?
C61 C60 C64 114.9(15) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.6(14) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.1(13) . . ?
C63 C62 H62 120.0 . . ?
C54 C63 C62 121.5(15) . . ?
C58 C63 C54 120.5(14) . . ?
C58 C63 C62 117.8(13) . . ?
C65 C64 C60 173.0(17) . . ?
C64 C65 C66 171(2) . . ?
C65 C66 C70 124.1(17) . . ?
C67 C66 C65 120.5(15) . . ?
C67 C66 C70 114.6(14) . . ?
C66 C67 H67 117.5 . . ?
C66 C67 C68 125.0(16) . . ?
C68 C67 H67 117.5 . . ?
C67 C68 H68 121.1 . . ?
N6 C68 C67 117.9(15) . . ?
N6 C68 H68 121.1 . . ?
C70 C69 H69 117.7 . . ?
N6 C69 H69 117.7 . . ?
N6 C69 C70 124.5(13) . . ?
C66 C70 H70 120.2 . . ?
C69 C70 C66 119.5(15) . . ?
C69 C70 H70 120.2 . . ?
H71A C71 H71B 107.3 . . ?
O1 C71 H71A 108.2 . . ?
O1 C71 H71B 108.2 . . ?
O2 C71 H71A 108.2 . . ?
O2 C71 H71B 108.2 . . ?
O2 C71 O1 116.5(14) . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O2 C72 H72A 109.5 . . ?
O2 C72 H72B 109.5 . . ?
O2 C72 H72C 109.5 . . ?
H73A C73 H73B 108.0 . . ?
O3 C73 H73A 109.5 . . ?
O3 C73 H73B 109.5 . . ?
O4 C73 H73A 109.5 . . ?
O4 C73 H73B 109.5 . . ?
O4 C73 O3 110.9(11) . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O4 C74 H74A 109.5 . . ?
O4 C74 H74B 109.5 . . ?
O4 C74 H74C 109.5 . . ?
H75A C75 H75B 105.9 . . ?
H75C C75 H75D 112.1 . . ?
O5 C75 H75A 105.1 . . ?
O5 C75 H75B 105.1 . . ?
O5 C75 H75C 115.0 . . ?
O5 C75 H75D 115.0 . . ?
O5 C75 O6B 81.5(15) . . ?
O6A C75 H75A 105.1 . . ?
O6A C75 H75B 105.1 . . ?
O6A C75 O5 128.6(17) . . ?
O6B C75 H75C 115.0 . . ?
O6B C75 H75D 115.0 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
H76D C76 H76E 109.5 . . ?
H76D C76 H76F 109.5 . . ?
H76E C76 H76F 109.5 . . ?
O6A C76 H76A 109.5 . . ?
O6A C76 H76B 109.5 . . ?
O6A C76 H76C 109.5 . . ?
O6B C76 H76D 109.5 . . ?
O6B C76 H76E 109.5 . . ?
O6B C76 H76F 109.5 . . ?
H77A C77 H77B 110.5 . . ?
H77C C77 H77D 105.7 . . ?
O8A C77 H77A 113.2 . . ?
O8A C77 H77B 113.2 . . ?
O7 C77 H77A 113.2 . . ?
O7 C77 H77B 113.2 . . ?
O7 C77 H77C 104.6 . . ?
O7 C77 H77D 104.6 . . ?
O7 C77 O8A 93(2) . . ?
O7 C77 O8B 130.8(17) . . ?
O8B C77 H77C 104.6 . . ?
O8B C77 H77D 104.6 . . ?
H78A C78A H78B 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
O8A C78A H78A 109.5 . . ?
O8A C78A H78B 109.5 . . ?
O8A C78A H78C 109.5 . . ?
C78A O8A C77 108(2) . . ?
N1 Fe1 N2 177.7(5) . . ?
N1 Fe1 N3 91.8(5) . . ?
N1 Fe1 N4 89.7(5) . . ?
N1 Fe1 N5 89.5(5) . 3_546 ?
N1 Fe1 N6 91.6(5) . 3_454 ?
N2 Fe1 N3 89.8(5) . . ?
N2 Fe1 N4 88.7(4) . . ?
N2 Fe1 N5 88.8(5) . 3_546 ?
N2 Fe1 N6 90.1(5) . 3_454 ?
N3 Fe1 N6 89.0(4) . 3_454 ?
N4 Fe1 N3 178.5(5) . . ?
N4 Fe1 N5 88.0(4) . 3_546 ?
N4 Fe1 N6 91.2(4) . 3_454 ?
N5 Fe1 N3 91.7(4) 3_546 . ?
N5 Fe1 N6 178.6(5) 3_546 3_454 ?
C1 N1 Fe1 173.6(15) . . ?
C2 N2 Fe1 173.1(11) . . ?
C3 N3 Fe1 121.7(10) . . ?
C7 N3 C3 117.9(13) . . ?
C7 N3 Fe1 120.2(12) . . ?
C37 N4 Fe1 121.0(8) . . ?
C41 N4 C37 115.2(9) . . ?
C41 N4 Fe1 122.8(8) . . ?
C34 N5 C35 119.2(10) . . ?
C34 N5 Fe1 119.3(9) . 3_454 ?
C35 N5 Fe1 121.1(8) . 3_454 ?
C68 N6 Fe1 117.1(10) . 3_546 ?
C69 N6 C68 118.3(10) . . ?
C69 N6 Fe1 124.5(9) . 3_546 ?
C15 O1 C71 119.2(11) . . ?
C71 O2 C72 116.9(19) . . ?
C21 O3 C73 119.7(10) . . ?
C73 O4 C74 117.4(13) . . ?
C49 O5 C75 113.4(13) . . ?
C77 O7 C55 120.4(14) . . ?
C75 O6A C76 115(2) . . ?
C76 O6B C75 102.4(17) . . ?
H78D C78B H78E 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
O8B C78B H78D 109.5 . . ?
O8B C78B H78E 109.5 . . ?
O8B C78B H78F 109.5 . . ?
C77 O8B C78B 110(3) . . ?
C1 B1 H1A 109.5 . . ?
C1 B1 H1B 109.5 . . ?
C1 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?


_smtbx_masks_special_details     
;
A solvent mask was calculated and 668.0 electrons were found in a volume of 2944.9Å^3 in 1-CH³CN-100K void. This is consistent with the presence of 7.5[CH3CN ] per formula unit which account for 660.0 electrons.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.399 -0.752 1345.9 299.4 ?
2 0.219 0.255 0.133 63.2 18.4 ?
3 0.281 0.755 0.867 63.2 16.2 ?
4 0.500 0.899 -0.648 1345.9 299.4 ?
5 0.719 0.755 0.133 63.2 18.4 ?
6 0.781 0.255 0.867 63.2 16.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1CH3CN_240K
_database_code_depnum_ccdc_archive 'CCDC 1942451'
loop_
_audit_author_name
_audit_author_address
'Xiao-Peng Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-11-15 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;
_audit_creation_date             2019-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H62 B2 Fe N6 O8'
_chemical_formula_sum            'C78 H62 B2 Fe N6 O8'
_chemical_formula_weight         1288.80
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   32.761(8)
_cell_length_b                   16.907(4)
_cell_length_c                   18.032(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.009(9)
_cell_angle_gamma                90
_cell_volume                     9600(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1222
_cell_measurement_temperature    240
_cell_measurement_theta_max      46.98
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1197 before and 0.0882 after correction.
The Ratio of minimum to maximum transmission is 0.8155.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.892
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.1238
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22811
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        51.248
_diffrn_reflns_theta_max         51.248
_diffrn_reflns_theta_min         2.549
_diffrn_ambient_temperature      239.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_source            'Incoatc Ius 3.0 '
_diffrn_source_type              Microfocus
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_full    0.755
_reflns_Friedel_fraction_max     0.755
_reflns_number_gt                4305
_reflns_number_total             9053
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1146 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.100(10)
_refine_ls_extinction_coef       0.00013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         9053
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0774
_refine_ls_restrained_S_all      0.940
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1364P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2429
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O5-C49
 1.45 with sigma of 0.01
 B2-C2
 1.6 with sigma of 0.02
 C1-B1
 1.6 with sigma of 0.02
 O8A-C77
 1.45 with sigma of 0.02
 O8A-C78A
 1.45 with sigma of 0.02
 C75-O5
 1.45 with sigma of 0.02
 O1-C71
 1.45 with sigma of 0.02
 C71-O2
 1.45 with sigma of 0.02
 O2-C72
 1.45 with sigma of 0.02
 C74-O4
 1.45 with sigma of 0.02
 O6B-C76
 1.45 with sigma of 0.02
 O6A-C76
 1.45 with sigma of 0.02
 O6A-C75
 1.45 with sigma of 0.02
 O6B-C75
 1.45 with sigma of 0.02
 O8B-C77
 1.45 with sigma of 0.02
 O8B-C78B
 1.45 with sigma of 0.02
 C72-C71
 2.3 with sigma of 0.04
 C76-C75
 2.3 with sigma of 0.04
 O5-O6B
 2.3 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C76 \\sim O6A \\sim O6B: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C76) \\sim Ueq, Uanis(B2) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C77) \\sim Ueq,
Uanis(O2) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(O6B) \\sim Ueq, Uanis(B1)
\\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(C78B)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(O8B)=1-FVAR(1)
 Sof(C78A)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(O8A)=FVAR(1)
 Fixed Sof: H75A(0.35) H75B(0.35) H75C(0.65) H75D(0.65) H76A(0.35) H76B(0.35)
 H76C(0.35) H76D(0.65) H76E(0.65) H76F(0.65) H77A(0.7) H77B(0.7) H77C(0.3)
 H77D(0.3) O6A(0.5) O6B(0.5)
 Fixed Uiso: C78A(0.26017) C78B(0.26947) C72(0.3612)
5.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C73(H73A,H73B), C75(H75A,H75B), C75(H75C,H75D), C77(H77A,
 H77B), C77(H77C,H77D)
5.b Me refined with riding coordinates:
 C76(H76A,H76B,H76C), C76(H76D,H76E,H76F), C72(H72A,H72B,H72C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C13(H13), C14(H14), C18(H18),
 C19(H19), C22(H22), C23(H23), C25(H25), C27(H27), C28(H28), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C45(H45),
 C47(H47), C48(H48), C52(H52), C53(H53), C56(H56), C57(H57), C59(H59), C61(H61),
  C62(H62), C67(H67), C68(H68), C69(H69), C70(H70)
5.d Idealised Me refined as rotating group:
 B2(H2A,H2B,H2C), C74(H74A,H74B,H74C), C78A(H78A,H78B,H78C), C78B(H78D,H78E,
 H78F), B1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B2 B 0.1744(14) 0.389(2) 0.276(3) 0.30(2) Uani 1 1 d D U . . .
H2A H 0.184479 0.338224 0.262355 0.456 Uiso 1 1 calc GR . . . .
H2B H 0.144873 0.395766 0.247177 0.456 Uiso 1 1 calc GR . . . .
H2C H 0.177016 0.390031 0.330639 0.456 Uiso 1 1 calc GR . . . .
C1 C 0.3058(6) 0.7659(14) 0.2553(11) 0.140(7) Uani 1 1 d D . . . .
C2 C 0.2029(9) 0.4602(15) 0.2539(14) 0.162(9) Uani 1 1 d D . . . .
C3 C 0.2012(6) 0.7436(11) 0.2706(8) 0.108(5) Uani 1 1 d . . . . .
H3 H 0.224829 0.759710 0.310487 0.130 Uiso 1 1 calc R . . . .
C4 C 0.1606(8) 0.7903(11) 0.2467(11) 0.131(6) Uani 1 1 d . . . . .
H4 H 0.158923 0.835851 0.275598 0.157 Uiso 1 1 calc R . . . .
C5 C 0.1309(7) 0.7751(15) 0.1957(13) 0.132(7) Uani 1 1 d . . . . .
C6 C 0.1322(8) 0.7056(16) 0.1532(11) 0.161(8) Uani 1 1 d . . . . .
H6 H 0.108709 0.691436 0.112179 0.193 Uiso 1 1 calc R . . . .
C7 C 0.1664(5) 0.6601(12) 0.1708(10) 0.137(7) Uani 1 1 d . . . . .
H7 H 0.166426 0.614635 0.140818 0.164 Uiso 1 1 calc R . . . .
C8 C 0.0891(8) 0.8246(15) 0.1767(10) 0.165(8) Uani 1 1 d . . . . .
C9 C 0.0594(6) 0.8619(17) 0.1573(13) 0.185(11) Uani 1 1 d . . . . .
C10 C 0.0194(6) 0.9038(18) 0.1374(11) 0.138(7) Uani 1 1 d . . . . .
C11 C 0.0167(6) 0.9812(16) 0.1605(9) 0.128(6) Uani 1 1 d . . . . .
H11 H 0.040903 1.007098 0.191229 0.153 Uiso 1 1 calc R . . . .
C12 C -0.0227(6) 1.0211(14) 0.1377(9) 0.115(5) Uani 1 1 d . . . . .
C13 C -0.0265(7) 1.0972(17) 0.1640(10) 0.145(7) Uani 1 1 d . . . . .
H13 H -0.003186 1.120872 0.199510 0.175 Uiso 1 1 calc R . . . .
C14 C -0.0637(7) 1.1379(13) 0.1389(11) 0.152(7) Uani 1 1 d . . . . .
H14 H -0.066543 1.188377 0.158815 0.182 Uiso 1 1 calc R . . . .
C15 C -0.0984(5) 1.1030(16) 0.0820(9) 0.133(6) Uani 1 1 d . . . . .
C16 C -0.0958(6) 1.0228(11) 0.0554(7) 0.106(5) Uani 1 1 d . . . . .
C17 C -0.0562(5) 0.9813(14) 0.0856(8) 0.109(5) Uani 1 1 d . . . . .
C18 C -0.0534(7) 0.9083(15) 0.0593(10) 0.137(7) Uani 1 1 d . . . . .
H18 H -0.077022 0.885207 0.024166 0.165 Uiso 1 1 calc R . . . .
C19 C -0.0151(7) 0.8659(13) 0.0840(11) 0.135(6) Uani 1 1 d . . . . .
H19 H -0.012533 0.814444 0.066027 0.162 Uiso 1 1 calc R . . . .
C20 C -0.1341(5) 0.9882(11) 0.0050(9) 0.113(5) Uani 1 1 d . . . . .
C21 C -0.1561(6) 0.9339(12) 0.0303(8) 0.109(5) Uani 1 1 d . . . . .
C22 C -0.1935(6) 0.9002(11) -0.0176(10) 0.138(6) Uani 1 1 d . . . . .
H22 H -0.209689 0.865690 0.003942 0.166 Uiso 1 1 calc R . . . .
C23 C -0.2072(6) 0.9173(11) -0.0976(9) 0.130(6) Uani 1 1 d . . . . .
H23 H -0.230925 0.891625 -0.130099 0.156 Uiso 1 1 calc R . . . .
C24 C -0.1842(6) 0.9743(12) -0.1269(9) 0.120(5) Uani 1 1 d . . . . .
C25 C -0.1973(5) 0.9910(11) -0.2034(10) 0.119(5) Uani 1 1 d . . . . .
H25 H -0.222771 0.969979 -0.235001 0.143 Uiso 1 1 calc R . . . .
C26 C -0.1714(7) 1.0414(12) -0.2338(9) 0.130(6) Uani 1 1 d . . . . .
C27 C -0.1328(5) 1.0748(10) -0.1857(8) 0.124(6) Uani 1 1 d . . . . .
H27 H -0.115730 1.108236 -0.206280 0.148 Uiso 1 1 calc R . . . .
C28 C -0.1221(5) 1.0569(10) -0.1112(8) 0.109(5) Uani 1 1 d . . . . .
H28 H -0.097404 1.079822 -0.078823 0.131 Uiso 1 1 calc R . . . .
C29 C -0.1457(5) 1.0057(10) -0.0787(8) 0.102(4) Uani 1 1 d . . . . .
C30 C -0.1838(5) 1.0666(10) -0.3136(8) 0.119(6) Uani 1 1 d . . . . .
C31 C -0.1948(5) 1.0831(10) -0.3818(10) 0.131(6) Uani 1 1 d . . . . .
C32 C -0.2090(6) 1.0968(11) -0.4629(8) 0.108(4) Uani 1 1 d . . . . .
C33 C -0.1799(6) 1.1224(11) -0.5015(9) 0.132(6) Uani 1 1 d . . . . .
H33 H -0.152214 1.133787 -0.471398 0.159 Uiso 1 1 calc R . . . .
C34 C -0.1887(5) 1.1328(9) -0.5828(8) 0.115(5) Uani 1 1 d . . . . .
H34 H -0.168548 1.152178 -0.606591 0.138 Uiso 1 1 calc R . . . .
C35 C -0.2594(5) 1.0919(11) -0.5878(8) 0.121(5) Uani 1 1 d . . . . .
H35 H -0.287632 1.084066 -0.617199 0.145 Uiso 1 1 calc R . . . .
C36 C -0.2489(6) 1.0824(11) -0.5064(9) 0.131(6) Uani 1 1 d . . . . .
H36 H -0.269800 1.066110 -0.482824 0.157 Uiso 1 1 calc R . . . .
C37 C 0.3476(6) 0.5493(11) 0.2408(9) 0.126(6) Uani 1 1 d . . . . .
H37 H 0.341959 0.584451 0.198858 0.151 Uiso 1 1 calc R . . . .
C38 C 0.3855(7) 0.5172(11) 0.2682(9) 0.126(5) Uani 1 1 d . . . . .
H38 H 0.406312 0.534037 0.244855 0.151 Uiso 1 1 calc R . . . .
C39 C 0.3982(6) 0.4639(11) 0.3249(10) 0.112(5) Uani 1 1 d . . . . .
C40 C 0.3656(7) 0.4411(10) 0.3567(9) 0.121(6) Uani 1 1 d . . . . .
H40 H 0.371052 0.405411 0.398190 0.145 Uiso 1 1 calc R . . . .
C41 C 0.3268(6) 0.4702(9) 0.3278(8) 0.117(5) Uani 1 1 d . . . . .
H41 H 0.304614 0.448362 0.344849 0.140 Uiso 1 1 calc R . . . .
C42 C 0.4349(8) 0.4276(11) 0.3520(10) 0.120(5) Uani 1 1 d . . . . .
C43 C 0.4742(9) 0.4013(12) 0.3705(11) 0.152(8) Uani 1 1 d . . . . .
C44 C 0.5161(7) 0.3700(17) 0.3953(10) 0.137(7) Uani 1 1 d . . . . .
C45 C 0.5501(6) 0.4108(10) 0.3888(8) 0.111(5) Uani 1 1 d . . . . .
H45 H 0.546736 0.461799 0.367243 0.133 Uiso 1 1 calc R . . . .
C46 C 0.5900(6) 0.3778(9) 0.4139(7) 0.099(4) Uani 1 1 d . . . . .
C47 C 0.6283(7) 0.4187(10) 0.4124(9) 0.122(6) Uani 1 1 d . . . . .
H47 H 0.625586 0.471043 0.394067 0.146 Uiso 1 1 calc R . . . .
C48 C 0.6650(7) 0.3899(12) 0.4336(9) 0.122(5) Uani 1 1 d . . . . .
H48 H 0.688581 0.420536 0.431430 0.147 Uiso 1 1 calc R . . . .
C49 C 0.6706(6) 0.3107(14) 0.4608(9) 0.123(6) Uani 1 1 d D . . . .
C50 C 0.6399(6) 0.2619(11) 0.4663(7) 0.097(4) Uani 1 1 d . . . . .
C51 C 0.5956(7) 0.2946(11) 0.4404(7) 0.118(5) Uani 1 1 d . . . . .
C52 C 0.5602(7) 0.2508(12) 0.4443(8) 0.119(5) Uani 1 1 d . . . . .
H52 H 0.562075 0.197472 0.459759 0.142 Uiso 1 1 calc R . . . .
C53 C 0.5226(6) 0.2912(13) 0.4239(9) 0.122(6) Uani 1 1 d . . . . .
H53 H 0.498484 0.264121 0.429356 0.147 Uiso 1 1 calc R . . . .
C54 C 0.6452(5) 0.1796(9) 0.4913(8) 0.091(4) Uani 1 1 d . . . . .
C55 C 0.6342(5) 0.1196(12) 0.4423(8) 0.115(5) Uani 1 1 d . U . . .
C56 C 0.6358(6) 0.0436(11) 0.4724(12) 0.139(7) Uani 1 1 d . . . . .
H56 H 0.625964 0.003692 0.435470 0.166 Uiso 1 1 calc R . . . .
C57 C 0.6488(7) 0.0185(14) 0.5434(11) 0.158(7) Uani 1 1 d . . . . .
H57 H 0.648193 -0.034934 0.557380 0.189 Uiso 1 1 calc R . . . .
C58 C 0.6640(5) 0.0807(11) 0.5977(8) 0.111(5) Uani 1 1 d . . . . .
C59 C 0.6786(5) 0.0660(11) 0.6770(9) 0.124(6) Uani 1 1 d . . . . .
H59 H 0.682903 0.013339 0.694057 0.149 Uiso 1 1 calc R . . . .
C60 C 0.6863(6) 0.1219(12) 0.7277(8) 0.129(6) Uani 1 1 d . . . . .
C61 C 0.6862(6) 0.2043(12) 0.7040(10) 0.140(6) Uani 1 1 d . . . . .
H61 H 0.696498 0.244080 0.740860 0.168 Uiso 1 1 calc R . . . .
C62 C 0.6716(5) 0.2229(11) 0.6296(8) 0.123(6) Uani 1 1 d . . . . .
H62 H 0.669117 0.276281 0.614605 0.147 Uiso 1 1 calc R . . . .
C63 C 0.6591(5) 0.1602(11) 0.5704(8) 0.106(5) Uani 1 1 d . . . . .
C64 C 0.7030(6) 0.1106(13) 0.8147(10) 0.156(7) Uani 1 1 d . . . . .
C65 C 0.7116(5) 0.0976(12) 0.8823(9) 0.134(5) Uani 1 1 d . U . . .
C66 C 0.7246(5) 0.0973(14) 0.9627(7) 0.123(5) Uani 1 1 d . . . . .
C67 C 0.7327(6) 0.1670(13) 1.0003(8) 0.126(6) Uani 1 1 d . . . . .
H67 H 0.730199 0.215179 0.973409 0.151 Uiso 1 1 calc R . . . .
C68 C 0.7458(6) 0.1645(12) 1.0859(8) 0.131(6) Uani 1 1 d . . . . .
H68 H 0.752300 0.211887 1.113844 0.157 Uiso 1 1 calc R . . . .
C69 C 0.7389(5) 0.0277(11) 1.0821(9) 0.108(5) Uani 1 1 d . . . . .
H69 H 0.739049 -0.020149 1.108681 0.130 Uiso 1 1 calc R . . . .
C70 C 0.7293(6) 0.0264(10) 1.0055(9) 0.119(5) Uani 1 1 d . . . . .
H70 H 0.725577 -0.022435 0.979490 0.143 Uiso 1 1 calc R . . . .
C71 C -0.1436(10) 1.2195(16) 0.0868(18) 0.247(13) Uani 1 1 d D U . . .
H71A H -0.173081 1.236834 0.065494 0.297 Uiso 1 1 calc R . . . .
H71B H -0.137740 1.216114 0.143014 0.297 Uiso 1 1 calc R . . . .
C73 C -0.1689(7) 0.8627(14) 0.1378(11) 0.140(6) Uani 1 1 d . U . . .
H73A H -0.162026 0.868281 0.194034 0.167 Uiso 1 1 calc R . . . .
H73B H -0.199212 0.874170 0.116058 0.167 Uiso 1 1 calc R . . . .
C74 C -0.1165(10) 0.760(3) 0.153(2) 0.32(2) Uani 1 1 d D U . . .
H74A H -0.098599 0.802078 0.181029 0.483 Uiso 1 1 calc GR . . . .
H74B H -0.105206 0.741549 0.111667 0.483 Uiso 1 1 calc GR . . . .
H74C H -0.116984 0.716573 0.187896 0.483 Uiso 1 1 calc GR . . . .
C75 C 0.7469(7) 0.3312(15) 0.5143(13) 0.193(9) Uani 1 1 d D U . . .
H75A H 0.739758 0.343539 0.562333 0.232 Uiso 0.35 1 calc R . P A 1
H75B H 0.769072 0.290899 0.530159 0.232 Uiso 0.35 1 calc R . P A 1
H75C H 0.772270 0.310446 0.551610 0.232 Uiso 0.65 1 calc R . P B 2
H75D H 0.738165 0.382366 0.530362 0.232 Uiso 0.65 1 calc R . P B 2
C76 C 0.7855(10) 0.374(2) 0.449(2) 0.290(12) Uani 1 1 d D U . . .
H76A H 0.806032 0.412496 0.441889 0.435 Uiso 0.35 1 calc R . P C 1
H76B H 0.797714 0.321482 0.452668 0.435 Uiso 0.35 1 calc R . P C 1
H76C H 0.760210 0.376389 0.406008 0.435 Uiso 0.35 1 calc R . P C 1
H76D H 0.794810 0.382547 0.403277 0.435 Uiso 0.65 1 calc R . P D 2
H76E H 0.779727 0.424693 0.469621 0.435 Uiso 0.65 1 calc R . P D 2
H76F H 0.807623 0.346859 0.487777 0.435 Uiso 0.65 1 calc R . P D 2
C77 C 0.5963(8) 0.0786(15) 0.3055(12) 0.187(8) Uani 1 1 d D U . . .
H77A H 0.601281 0.086804 0.254876 0.225 Uiso 0.7 1 calc R . P E 1
H77B H 0.604207 0.024285 0.322650 0.225 Uiso 0.7 1 calc R . P E 1
H77C H 0.612552 0.068805 0.268154 0.225 Uiso 0.3 1 calc R . P F 2
H77D H 0.595088 0.028647 0.332416 0.225 Uiso 0.3 1 calc R . P F 2
C78A C 0.5541(18) 0.060(4) 0.378(3) 0.260 Uiso 0.52(2) 1 d D . P G 1
H78A H 0.525328 0.058080 0.382710 0.390 Uiso 0.52(2) 1 calc GR . P G 1
H78B H 0.571731 0.091102 0.419780 0.390 Uiso 0.52(2) 1 calc GR . P G 1
H78C H 0.565344 0.006229 0.381090 0.390 Uiso 0.52(2) 1 calc GR . P G 1
O8A O 0.5541(10) 0.095(3) 0.304(3) 0.223(15) Uiso 0.52(2) 1 d D . P G 1
Fe1 Fe 0.25815(7) 0.60363(17) 0.25023(10) 0.1018(8) Uani 1 1 d . . . . .
N1 N 0.2932(4) 0.7016(9) 0.2525(7) 0.108(4) Uani 1 1 d . . . . .
N2 N 0.2206(5) 0.5049(9) 0.2491(8) 0.110(4) Uani 1 1 d . . . . .
N3 N 0.2008(4) 0.6751(9) 0.2286(7) 0.114(4) Uani 1 1 d . . . . .
N4 N 0.3172(4) 0.5298(8) 0.2750(6) 0.102(4) Uani 1 1 d . . . . .
N5 N -0.2301(4) 1.1116(8) -0.6241(6) 0.107(3) Uani 1 1 d . . . . .
N6 N 0.7486(3) 0.0963(8) 1.1236(6) 0.093(3) Uani 1 1 d . . . . .
O1 O -0.1375(4) 1.1417(7) 0.0551(6) 0.138(4) Uani 1 1 d D . . . .
O2 O -0.1163(9) 1.2732(18) 0.0676(16) 0.316(12) Uani 1 1 d D U . . .
O3 O -0.1439(4) 0.9168(7) 0.1072(6) 0.145(4) Uani 1 1 d . . . . .
O4 O -0.1606(7) 0.7905(11) 0.1198(8) 0.198(7) Uani 1 1 d D . . . .
O5 O 0.7113(5) 0.2721(8) 0.4870(7) 0.156(4) Uani 1 1 d D . . . .
O7 O 0.6197(4) 0.1372(6) 0.3627(6) 0.151(4) Uani 1 1 d . . . . .
O6A O 0.7744(13) 0.392(2) 0.520(2) 0.268(13) Uani 0.5 1 d D U P H 1
O6B O 0.7478(12) 0.327(3) 0.4304(19) 0.267(13) Uani 0.5 1 d D U P H 2
C78B C 0.535(2) 0.052(4) 0.194(4) 0.269 Uiso 0.48(2) 1 d D . P G 2
H78D H 0.556281 0.014360 0.187505 0.404 Uiso 0.48(2) 1 calc GR . P G 2
H78E H 0.526477 0.085330 0.148494 0.404 Uiso 0.48(2) 1 calc GR . P G 2
H78F H 0.510459 0.023070 0.199851 0.404 Uiso 0.48(2) 1 calc GR . P G 2
O8B O 0.553(2) 0.101(7) 0.263(6) 0.57(9) Uiso 0.48(2) 1 d D . P G 2
B1 B 0.3203(15) 0.857(2) 0.262(3) 0.32(2) Uani 1 1 d D U . . .
H1A H 0.322206 0.875965 0.212108 0.484 Uiso 1 1 calc GR . . . .
H1B H 0.347852 0.862380 0.299447 0.484 Uiso 1 1 calc GR . . . .
H1C H 0.299641 0.888908 0.278369 0.484 Uiso 1 1 calc GR . . . .
C72 C -0.1279(14) 1.295(3) -0.011(2) 0.361 Uiso 1 1 d D . . . .
H72A H -0.107350 1.332748 -0.019773 0.542 Uiso 1 1 calc R . . . .
H72B H -0.128393 1.248649 -0.042495 0.542 Uiso 1 1 calc R . . . .
H72C H -0.155807 1.319343 -0.024122 0.542 Uiso 1 1 calc R . . . .


_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
B2 H2A 0.9700 . ?
B2 H2B 0.9700 . ?
B2 H2C 0.9700 . ?
B2 C2 1.64(3) . ?
C1 N1 1.16(2) . ?
C1 B1 1.61(3) . ?
C2 N2 0.97(2) . ?
C3 H3 0.9400 . ?
C3 C4 1.50(2) . ?
C3 N3 1.382(18) . ?
C4 H4 0.9400 . ?
C4 C5 1.17(2) . ?
C5 C6 1.41(3) . ?
C5 C8 1.56(3) . ?
C6 H6 0.9400 . ?
C6 C7 1.32(3) . ?
C7 H7 0.9400 . ?
C7 N3 1.331(17) . ?
C8 C9 1.13(3) . ?
C9 C10 1.45(3) . ?
C10 C11 1.38(3) . ?
C10 C19 1.42(3) . ?
C11 H11 0.9400 . ?
C11 C12 1.41(2) . ?
C12 C13 1.39(3) . ?
C12 C17 1.41(2) . ?
C13 H13 0.9400 . ?
C13 C14 1.36(3) . ?
C14 H14 0.9400 . ?
C14 C15 1.43(2) . ?
C15 C16 1.45(3) . ?
C15 O1 1.40(2) . ?
C16 C17 1.44(2) . ?
C16 C20 1.46(2) . ?
C17 C18 1.33(2) . ?
C18 H18 0.9400 . ?
C18 C19 1.41(2) . ?
C19 H19 0.9400 . ?
C20 C21 1.32(2) . ?
C20 C29 1.48(2) . ?
C21 C22 1.41(2) . ?
C21 O3 1.365(16) . ?
C22 H22 0.9400 . ?
C22 C23 1.42(2) . ?
C23 H23 0.9400 . ?
C23 C24 1.41(2) . ?
C24 C25 1.36(2) . ?
C24 C29 1.42(2) . ?
C25 H25 0.9400 . ?
C25 C26 1.42(2) . ?
C26 C27 1.44(2) . ?
C26 C30 1.45(2) . ?
C27 H27 0.9400 . ?
C27 C28 1.326(18) . ?
C28 H28 0.9400 . ?
C28 C29 1.393(19) . ?
C30 C31 1.22(2) . ?
C31 C32 1.43(2) . ?
C32 C33 1.39(2) . ?
C32 C36 1.35(2) . ?
C33 H33 0.9400 . ?
C33 C34 1.42(2) . ?
C34 H34 0.9400 . ?
C34 N5 1.402(17) . ?
C35 H35 0.9400 . ?
C35 C36 1.423(19) . ?
C35 N5 1.344(17) . ?
C36 H36 0.9400 . ?
C37 H37 0.9400 . ?
C37 C38 1.32(2) . ?
C37 N4 1.348(18) . ?
C38 H38 0.9400 . ?
C38 C39 1.34(2) . ?
C39 C40 1.40(2) . ?
C39 C42 1.32(2) . ?
C40 H40 0.9400 . ?
C40 C41 1.33(2) . ?
C41 H41 0.9400 . ?
C41 N4 1.362(17) . ?
C42 C43 1.32(3) . ?
C43 C44 1.42(3) . ?
C44 C45 1.34(2) . ?
C44 C53 1.42(3) . ?
C45 H45 0.9400 . ?
C45 C46 1.38(2) . ?
C46 C47 1.44(2) . ?
C46 C51 1.48(2) . ?
C47 H47 0.9400 . ?
C47 C48 1.26(2) . ?
C48 H48 0.9400 . ?
C48 C49 1.42(2) . ?
C49 C50 1.33(2) . ?
C49 O5 1.444(12) . ?
C50 C51 1.50(2) . ?
C50 C54 1.46(2) . ?
C51 C52 1.39(2) . ?
C52 H52 0.9400 . ?
C52 C53 1.37(2) . ?
C53 H53 0.9400 . ?
C54 C55 1.33(2) . ?
C54 C63 1.410(18) . ?
C55 C56 1.39(2) . ?
C55 O7 1.414(16) . ?
C56 H56 0.9400 . ?
C56 C57 1.30(2) . ?
C57 H57 0.9400 . ?
C57 C58 1.43(2) . ?
C58 C59 1.40(2) . ?
C58 C63 1.43(2) . ?
C59 H59 0.9400 . ?
C59 C60 1.29(2) . ?
C60 C61 1.46(2) . ?
C60 C64 1.52(2) . ?
C61 H61 0.9400 . ?
C61 C62 1.330(19) . ?
C62 H62 0.9400 . ?
C62 C63 1.48(2) . ?
C64 C65 1.194(19) . ?
C65 C66 1.393(19) . ?
C66 C67 1.35(2) . ?
C66 C70 1.41(2) . ?
C67 H67 0.9400 . ?
C67 C68 1.48(2) . ?
C68 H68 0.9400 . ?
C68 N6 1.330(19) . ?
C69 H69 0.9400 . ?
C69 C70 1.330(18) . ?
C69 N6 1.369(18) . ?
C70 H70 0.9400 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 O1 1.47(2) . ?
C71 O2 1.38(2) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 O3 1.44(2) . ?
C73 O4 1.31(2) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C74 O4 1.50(2) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 H75D 0.9800 . ?
C75 O5 1.51(2) . ?
C75 O6A 1.35(3) . ?
C75 O6B 1.52(2) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 H76C 0.9700 . ?
C76 H76D 0.9700 . ?
C76 H76E 0.9700 . ?
C76 H76F 0.9700 . ?
C76 O6A 1.46(3) . ?
C76 O6B 1.43(2) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 H77D 0.9800 . ?
C77 O8A 1.40(2) . ?
C77 O7 1.48(2) . ?
C77 O8B 1.47(3) . ?
C78A H78A 0.9700 . ?
C78A H78B 0.9700 . ?
C78A H78C 0.9700 . ?
C78A O8A 1.47(3) . ?
Fe1 N1 2.010(15) . ?
Fe1 N2 2.071(15) . ?
Fe1 N3 2.177(13) . ?
Fe1 N4 2.242(12) . ?
Fe1 N5 2.195(11) 3_546 ?
Fe1 N6 2.221(10) 3_454 ?
O2 C72 1.41(2) . ?
C78B H78D 0.9700 . ?
C78B H78E 0.9700 . ?
C78B H78F 0.9700 . ?
C78B O8B 1.48(3) . ?
B1 H1A 0.9700 . ?
B1 H1B 0.9700 . ?
B1 H1C 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?

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
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
C2 B2 H2A 109.5 . . ?
C2 B2 H2B 109.5 . . ?
C2 B2 H2C 109.5 . . ?
N1 C1 B1 175(3) . . ?
N2 C2 B2 171(3) . . ?
C4 C3 H3 122.9 . . ?
N3 C3 H3 122.9 . . ?
N3 C3 C4 114.1(14) . . ?
C3 C4 H4 117.0 . . ?
C5 C4 C3 126(2) . . ?
C5 C4 H4 117.0 . . ?
C4 C5 C6 118(2) . . ?
C4 C5 C8 123(2) . . ?
C6 C5 C8 119(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(19) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 118.1 . . ?
C6 C7 N3 123.7(19) . . ?
N3 C7 H7 118.1 . . ?
C9 C8 C5 174(2) . . ?
C8 C9 C10 174(3) . . ?
C11 C10 C9 121(3) . . ?
C11 C10 C19 121.7(18) . . ?
C19 C10 C9 116(3) . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(18) . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120(2) . . ?
C13 C12 C17 123.0(18) . . ?
C17 C12 C11 116.7(19) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(19) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119(2) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 121.1(18) . . ?
O1 C15 C14 122(2) . . ?
O1 C15 C16 117.0(17) . . ?
C15 C16 C20 117.6(17) . . ?
C17 C16 C15 117.3(16) . . ?
C17 C16 C20 124.8(17) . . ?
C12 C17 C16 118(2) . . ?
C18 C17 C12 124.2(18) . . ?
C18 C17 C16 117.4(19) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(19) . . ?
C19 C18 H18 119.9 . . ?
C10 C19 H19 121.4 . . ?
C18 C19 C10 117(2) . . ?
C18 C19 H19 121.4 . . ?
C16 C20 C29 119.3(17) . . ?
C21 C20 C16 121.5(15) . . ?
C21 C20 C29 118.7(15) . . ?
C20 C21 C22 122.2(15) . . ?
C20 C21 O3 117.6(16) . . ?
O3 C21 C22 119.8(18) . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(18) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 121.0 . . ?
C24 C23 C22 117.9(16) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 C29 120.1(15) . . ?
C25 C24 C23 118.0(17) . . ?
C25 C24 C29 121.5(18) . . ?
C24 C25 H25 121.2 . . ?
C24 C25 C26 117.6(16) . . ?
C26 C25 H25 121.2 . . ?
C25 C26 C27 121.6(15) . . ?
C25 C26 C30 121.9(18) . . ?
C27 C26 C30 116(2) . . ?
C26 C27 H27 121.2 . . ?
C28 C27 C26 117.7(17) . . ?
C28 C27 H27 121.2 . . ?
C27 C28 H28 118.5 . . ?
C27 C28 C29 123.0(15) . . ?
C29 C28 H28 118.5 . . ?
C24 C29 C20 118.8(15) . . ?
C28 C29 C20 122.5(15) . . ?
C28 C29 C24 118.5(14) . . ?
C31 C30 C26 176.1(19) . . ?
C30 C31 C32 175.8(19) . . ?
C33 C32 C31 119.2(16) . . ?
C36 C32 C31 123.7(17) . . ?
C36 C32 C33 116.9(14) . . ?
C32 C33 H33 117.3 . . ?
C32 C33 C34 125.4(15) . . ?
C34 C33 H33 117.3 . . ?
C33 C34 H34 123.0 . . ?
N5 C34 C33 114.0(14) . . ?
N5 C34 H34 123.0 . . ?
C36 C35 H35 119.0 . . ?
N5 C35 H35 119.0 . . ?
N5 C35 C36 122.0(15) . . ?
C32 C36 C35 119.9(16) . . ?
C32 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 H37 121.1 . . ?
C38 C37 N4 117.7(16) . . ?
N4 C37 H37 121.1 . . ?
C37 C38 H38 115.7 . . ?
C37 C38 C39 128.7(18) . . ?
C39 C38 H38 115.7 . . ?
C38 C39 C40 112.7(17) . . ?
C42 C39 C38 131(2) . . ?
C42 C39 C40 116.2(17) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.6(16) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 118.0 . . ?
C40 C41 N4 124.1(17) . . ?
N4 C41 H41 118.0 . . ?
C43 C42 C39 168.7(19) . . ?
C42 C43 C44 176(2) . . ?
C45 C44 C43 122(2) . . ?
C45 C44 C53 117.9(17) . . ?
C53 C44 C43 120(2) . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.9(17) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C47 123.5(16) . . ?
C45 C46 C51 120.9(18) . . ?
C47 C46 C51 115.5(15) . . ?
C46 C47 H47 117.4 . . ?
C48 C47 C46 125.1(16) . . ?
C48 C47 H47 117.4 . . ?
C47 C48 H48 120.3 . . ?
C47 C48 C49 119.5(19) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 O5 124(2) . . ?
C50 C49 C48 125.8(16) . . ?
C50 C49 O5 110.3(19) . . ?
C49 C50 C51 115.8(17) . . ?
C49 C50 C54 126.0(16) . . ?
C54 C50 C51 118.2(17) . . ?
C46 C51 C50 118.3(19) . . ?
C52 C51 C46 119.3(17) . . ?
C52 C51 C50 122.3(18) . . ?
C51 C52 H52 122.5 . . ?
C53 C52 C51 115.0(17) . . ?
C53 C52 H52 122.5 . . ?
C44 C53 H53 116.7 . . ?
C52 C53 C44 126.7(18) . . ?
C52 C53 H53 116.7 . . ?
C55 C54 C50 122.3(13) . . ?
C55 C54 C63 116.6(14) . . ?
C63 C54 C50 120.9(14) . . ?
C54 C55 C56 118.2(14) . . ?
C54 C55 O7 117.9(16) . . ?
C56 C55 O7 123.8(17) . . ?
C55 C56 H56 114.7 . . ?
C57 C56 C55 130.6(19) . . ?
C57 C56 H56 114.7 . . ?
C56 C57 H57 123.5 . . ?
C56 C57 C58 113(2) . . ?
C58 C57 H57 123.5 . . ?
C59 C58 C57 121.8(18) . . ?
C59 C58 C63 119.6(15) . . ?
C63 C58 C57 118.1(14) . . ?
C58 C59 H59 118.7 . . ?
C60 C59 C58 122.6(17) . . ?
C60 C59 H59 118.7 . . ?
C59 C60 C61 120.5(15) . . ?
C59 C60 C64 125.6(17) . . ?
C61 C60 C64 113.1(18) . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.4(18) . . ?
C62 C61 H61 120.3 . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.7(16) . . ?
C63 C62 H62 119.7 . . ?
C54 C63 C58 122.9(14) . . ?
C54 C63 C62 120.7(16) . . ?
C58 C63 C62 116.3(13) . . ?
C65 C64 C60 172(2) . . ?
C64 C65 C66 169(2) . . ?
C65 C66 C70 121.9(19) . . ?
C67 C66 C65 118.7(18) . . ?
C67 C66 C70 119.4(13) . . ?
C66 C67 H67 121.4 . . ?
C66 C67 C68 117.2(17) . . ?
C68 C67 H67 121.4 . . ?
C67 C68 H68 119.4 . . ?
N6 C68 C67 121.1(17) . . ?
N6 C68 H68 119.4 . . ?
C70 C69 H69 118.8 . . ?
C70 C69 N6 122.4(16) . . ?
N6 C69 H69 118.8 . . ?
C66 C70 H70 119.6 . . ?
C69 C70 C66 120.8(17) . . ?
C69 C70 H70 119.6 . . ?
H71A C71 H71B 108.3 . . ?
O1 C71 H71A 109.9 . . ?
O1 C71 H71B 109.9 . . ?
O2 C71 H71A 109.9 . . ?
O2 C71 H71B 109.9 . . ?
O2 C71 O1 109(2) . . ?
H73A C73 H73B 108.4 . . ?
O3 C73 H73A 110.0 . . ?
O3 C73 H73B 110.0 . . ?
O4 C73 H73A 110.0 . . ?
O4 C73 H73B 110.0 . . ?
O4 C73 O3 108.4(17) . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O4 C74 H74A 109.5 . . ?
O4 C74 H74B 109.5 . . ?
O4 C74 H74C 109.5 . . ?
H75A C75 H75B 103.2 . . ?
H75C C75 H75D 111.9 . . ?
O5 C75 H75A 94.6 . . ?
O5 C75 H75B 94.6 . . ?
O5 C75 H75C 114.8 . . ?
O5 C75 H75D 114.8 . . ?
O5 C75 O6B 82.7(19) . . ?
O6A C75 H75A 94.6 . . ?
O6A C75 H75B 94.6 . . ?
O6A C75 O5 165(3) . . ?
O6B C75 H75C 114.8 . . ?
O6B C75 H75D 114.8 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
H76D C76 H76E 109.5 . . ?
H76D C76 H76F 109.5 . . ?
H76E C76 H76F 109.5 . . ?
O6A C76 H76A 109.5 . . ?
O6A C76 H76B 109.5 . . ?
O6A C76 H76C 109.5 . . ?
O6B C76 H76D 109.5 . . ?
O6B C76 H76E 109.5 . . ?
O6B C76 H76F 109.5 . . ?
H77A C77 H77B 109.3 . . ?
H77C C77 H77D 107.4 . . ?
O8A C77 H77A 111.4 . . ?
O8A C77 H77B 111.4 . . ?
O8A C77 O7 102(3) . . ?
O7 C77 H77A 111.4 . . ?
O7 C77 H77B 111.4 . . ?
O7 C77 H77C 108.4 . . ?
O7 C77 H77D 108.4 . . ?
O8B C77 H77C 108.4 . . ?
O8B C77 H77D 108.4 . . ?
O8B C77 O7 116(4) . . ?
H78A C78A H78B 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
O8A C78A H78A 109.5 . . ?
O8A C78A H78B 109.5 . . ?
O8A C78A H78C 109.5 . . ?
C77 O8A C78A 98(4) . . ?
N1 Fe1 N2 178.1(6) . . ?
N1 Fe1 N3 90.4(5) . . ?
N1 Fe1 N4 89.9(6) . . ?
N1 Fe1 N5 89.5(5) . 3_546 ?
N1 Fe1 N6 89.2(5) . 3_454 ?
N2 Fe1 N3 88.0(6) . . ?
N2 Fe1 N4 91.8(6) . . ?
N2 Fe1 N5 89.7(6) . 3_546 ?
N2 Fe1 N6 91.7(5) . 3_454 ?
N3 Fe1 N4 178.8(5) . . ?
N3 Fe1 N5 92.7(5) . 3_546 ?
N3 Fe1 N6 88.7(4) . 3_454 ?
N5 Fe1 N4 86.1(4) 3_546 . ?
N5 Fe1 N6 178.1(5) 3_546 3_454 ?
N6 Fe1 N4 92.5(4) 3_454 . ?
C1 N1 Fe1 165.6(16) . . ?
C2 N2 Fe1 174(2) . . ?
C3 N3 Fe1 119.3(11) . . ?
C7 N3 C3 117.8(15) . . ?
C7 N3 Fe1 122.5(13) . . ?
C37 N4 C41 116.3(14) . . ?
C37 N4 Fe1 118.6(11) . . ?
C41 N4 Fe1 124.9(13) . . ?
C34 N5 Fe1 115.7(10) . 3_454 ?
C35 N5 C34 121.4(12) . . ?
C35 N5 Fe1 122.8(10) . 3_454 ?
C68 N6 C69 118.8(12) . . ?
C68 N6 Fe1 116.6(11) . 3_546 ?
C69 N6 Fe1 123.8(11) . 3_546 ?
C15 O1 C71 119.6(19) . . ?
C71 O2 C72 114(3) . . ?
C21 O3 C73 119.2(14) . . ?
C73 O4 C74 118(3) . . ?
C49 O5 C75 111.6(16) . . ?
C55 O7 C77 122.0(15) . . ?
C75 O6A C76 95(3) . . ?
C76 O6B C75 90(2) . . ?
H78D C78B H78E 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
O8B C78B H78D 109.5 . . ?
O8B C78B H78E 109.5 . . ?
O8B C78B H78F 109.5 . . ?
C77 O8B C78B 113(6) . . ?
C1 B1 H1A 109.5 . . ?
C1 B1 H1B 109.5 . . ?
C1 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
O2 C72 H72A 109.5 . . ?
O2 C72 H72B 109.5 . . ?
O2 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
_smtbx_masks_special_details     
;
A solvent mask was calculated and 728.0 electrons were found in a volume of 3412.3 Å^3 in 1-CH³CN-240K void. This is consistent with the presence of 8[CH3CN ] per formula unit which account for 704.0 electrons.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.379 -0.963 1706.2 364.0 ?
2 0.500 0.879 -0.023 1706.2 364.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1CH3OH_240K
_database_code_depnum_ccdc_archive 'CCDC 1942454'
loop_
_audit_author_name
_audit_author_address
'Xiao-Peng Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-11-15 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H62 B2 Fe N6 O8'
_chemical_formula_sum            'C78 H62 B2 Fe N6 O8'
_chemical_formula_weight         1288.80
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   32.45(2)
_cell_length_b                   16.983(9)
_cell_length_c                   18.105(14)
_cell_angle_alpha                90
_cell_angle_beta                 106.85(4)
_cell_angle_gamma                90
_cell_volume                     9550(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1378
_cell_measurement_temperature    240
_cell_measurement_theta_max      47.40
_cell_measurement_theta_min      20.91
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.830
_exptl_absorpt_coefficient_mu    1.617
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1102 before and 0.0852 after correction. The Ratio of minimum to maximum transmission is 0.8514. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.896
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.1120
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25289
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        59.328
_diffrn_reflns_theta_max         59.328
_diffrn_reflns_theta_min         2.846
_diffrn_ambient_temperature      240.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_source            'Incoatc Ius 3.0 '
_diffrn_source_type              Microfocus
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    0.820
_reflns_Friedel_fraction_max     0.820
_reflns_number_gt                6911
_reflns_number_total             12584
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 2098 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.075(7)
_refine_ls_extinction_coef       0.00039(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         12584
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      0.925
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0839P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1763
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 O5-C75
 1.45 with sigma of 0.02
 C75-O6
 1.45 with sigma of 0.02
 O4-C74
 1.45 with sigma of 0.02
 O6-C76
 1.45 with sigma of 0.02
 C75-C76
 2.3 with sigma of 0.04
 C76-C75
 2.3 with sigma of 0.04
3. Rigid bond restraints
 O8, C77
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, C75
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, C76
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq,
Uanis(C76) \\sim Ueq, Uanis(C78) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C73(H73A,H73B), C75(H75A,H75B), C77(H77A,H77B)
5.b Me refined with riding coordinates:
 C76(H76A,H76B,H76C), C74(H74A,H74B,H74C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C13(H13), C14(H14), C18(H18),
 C19(H19), C22(H22), C23(H23), C25(H25), C27(H27), C28(H28), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C45(H45),
 C47(H47), C48(H48), C52(H52), C53(H53), C56(H56), C57(H57), C59(H59), C61(H61),
  C62(H62), C67(H67), C68(H68), C69(H69), C70(H70)
5.d Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C78(H78A,H78B,H78C), B1(H1A,H1B,H1C), B2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.26704(4) 0.45231(8) 0.74080(6) 0.0758(4) Uani 1 1 d . . . . .
O1 O 0.72457(18) 0.1204(3) 0.9694(3) 0.0865(15) Uani 1 1 d . . . . .
O2 O 0.7715(2) 0.2227(4) 1.0240(5) 0.114(2) Uani 1 1 d . . . . .
O3 O 0.6284(2) -0.0231(4) 0.8614(3) 0.109(2) Uani 1 1 d . . . . .
O4 O 0.6004(5) -0.1378(7) 0.8031(5) 0.208(5) Uani 1 1 d D U . . .
O5 O -0.13267(19) 0.9836(3) 0.5421(4) 0.1057(19) Uani 1 1 d D . . . .
O6 O -0.1162(4) 1.1261(8) 0.5675(7) 0.205(4) Uani 1 1 d D U . . .
O7 O -0.14445(18) 0.7531(4) 0.5925(3) 0.0954(17) Uani 1 1 d . . . . .
O8 O -0.1651(3) 0.6340(7) 0.6072(5) 0.157(3) Uani 1 1 d . U . . .
N1 N 0.3002(2) 0.5574(5) 0.7556(4) 0.087(2) Uani 1 1 d . . . . .
N2 N 0.2330(2) 0.3401(5) 0.7258(4) 0.086(2) Uani 1 1 d . . . . .
N3 N 0.3267(2) 0.3823(4) 0.7648(4) 0.0823(19) Uani 1 1 d . . . . .
N4 N 0.2058(2) 0.5160(4) 0.7191(4) 0.088(2) Uani 1 1 d . . . . .
N5 N 0.76149(19) -0.0432(5) 1.6170(3) 0.0844(17) Uani 1 1 d . . . . .
N6 N -0.2234(2) 0.9515(4) -0.1334(3) 0.0779(16) Uani 1 1 d . . . . .
C1 C 0.3094(3) 0.6221(7) 0.7707(5) 0.086(2) Uani 1 1 d . . . . .
C2 C 0.2192(3) 0.2810(7) 0.6970(7) 0.118(4) Uani 1 1 d . . . . .
C3 C 0.3588(3) 0.4031(5) 0.7336(6) 0.092(3) Uani 1 1 d . . . . .
H3 H 0.354221 0.444047 0.697226 0.110 Uiso 1 1 calc R . . . .
C4 C 0.3980(3) 0.3644(5) 0.7551(6) 0.098(3) Uani 1 1 d . . . . .
H4 H 0.419365 0.380065 0.732556 0.118 Uiso 1 1 calc R . . . .
C5 C 0.4070(3) 0.3050(5) 0.8070(6) 0.100(3) Uani 1 1 d . . . . .
C6 C 0.3737(3) 0.2823(6) 0.8374(6) 0.111(3) Uani 1 1 d . . . . .
H6 H 0.378095 0.241395 0.873840 0.133 Uiso 1 1 calc R . . . .
C7 C 0.3349(3) 0.3198(5) 0.8140(5) 0.092(3) Uani 1 1 d . . . . .
H7 H 0.312514 0.301499 0.832953 0.110 Uiso 1 1 calc R . . . .
C8 C 0.4480(3) 0.2647(6) 0.8275(7) 0.112(3) Uani 1 1 d . . . . .
C9 C 0.4837(4) 0.2408(7) 0.8519(6) 0.116(3) Uani 1 1 d . . . . .
C10 C 0.5265(3) 0.2061(6) 0.8768(6) 0.104(3) Uani 1 1 d . . . . .
C11 C 0.5603(3) 0.2487(6) 0.8683(5) 0.099(3) Uani 1 1 d . . . . .
H11 H 0.555248 0.298003 0.843667 0.119 Uiso 1 1 calc R . . . .
C12 C 0.6020(3) 0.2206(5) 0.8954(5) 0.084(2) Uani 1 1 d . . . . .
C13 C 0.6374(3) 0.2633(5) 0.8913(5) 0.088(2) Uani 1 1 d . . . . .
H13 H 0.633248 0.314214 0.869953 0.105 Uiso 1 1 calc R . . . .
C14 C 0.6779(3) 0.2346(5) 0.9167(5) 0.090(2) Uani 1 1 d . . . . .
H14 H 0.701599 0.266005 0.915573 0.108 Uiso 1 1 calc R . . . .
C15 C 0.6843(3) 0.1557(5) 0.9456(5) 0.081(2) Uani 1 1 d . . . . .
C16 C 0.6505(3) 0.1099(4) 0.9516(4) 0.071(2) Uani 1 1 d . . . . .
C17 C 0.6088(3) 0.1415(5) 0.9274(5) 0.093(3) Uani 1 1 d . . . . .
C18 C 0.5724(3) 0.1019(5) 0.9341(5) 0.091(3) Uani 1 1 d . . . . .
H18 H 0.575727 0.051126 0.955826 0.110 Uiso 1 1 calc R . . . .
C19 C 0.5322(3) 0.1342(6) 0.9103(6) 0.106(3) Uani 1 1 d . U . . .
H19 H 0.508525 0.106458 0.917256 0.127 Uiso 1 1 calc R . . . .
C20 C 0.6578(3) 0.0295(5) 0.9870(5) 0.076(2) Uani 1 1 d . . . . .
C21 C 0.6433(2) -0.0347(5) 0.9392(4) 0.081(2) Uani 1 1 d . . . . .
C22 C 0.6465(3) -0.1123(5) 0.9698(5) 0.085(2) Uani 1 1 d . . . . .
H22 H 0.638262 -0.155616 0.936435 0.102 Uiso 1 1 calc R . . . .
C23 C 0.6615(3) -0.1237(5) 1.0475(5) 0.090(3) Uani 1 1 d . . . . .
H23 H 0.661021 -0.174317 1.068344 0.108 Uiso 1 1 calc R . . . .
C24 C 0.6777(2) -0.0597(5) 1.0964(4) 0.0712(19) Uani 1 1 d . . . . .
C25 C 0.6938(2) -0.0703(5) 1.1767(5) 0.076(2) Uani 1 1 d . . . . .
H25 H 0.694941 -0.121037 1.197959 0.091 Uiso 1 1 calc R . . . .
C26 C 0.7077(3) -0.0071(6) 1.2238(5) 0.091(3) Uani 1 1 d . . . . .
C27 C 0.7060(3) 0.0725(5) 1.1948(5) 0.094(3) Uani 1 1 d . . . . .
H27 H 0.716112 0.115618 1.227683 0.113 Uiso 1 1 calc R . . . .
C28 C 0.6889(3) 0.0816(5) 1.1167(5) 0.086(2) Uani 1 1 d . . . . .
H28 H 0.686315 0.132884 1.096208 0.104 Uiso 1 1 calc R . . . .
C29 C 0.6748(2) 0.0178(4) 1.0651(4) 0.0635(19) Uani 1 1 d . . . . .
C30 C 0.7228(3) -0.0188(5) 1.3075(5) 0.092(3) Uani 1 1 d . . . . .
C31 C 0.7347(3) -0.0250(5) 1.3751(5) 0.092(3) Uani 1 1 d . . . . .
C32 C 0.7448(3) -0.0324(6) 1.4569(5) 0.088(2) Uani 1 1 d . . . . .
C33 C 0.7514(4) 0.0322(6) 1.5029(5) 0.117(4) Uani 1 1 d . . . . .
H33 H 0.751243 0.082193 1.480511 0.141 Uiso 1 1 calc R . . . .
C34 C 0.7579(4) 0.0268(6) 1.5788(6) 0.109(3) Uani 1 1 d . . . . .
H34 H 0.760180 0.073580 1.607504 0.131 Uiso 1 1 calc R . . . .
C35 C 0.7591(4) -0.1052(6) 1.5730(6) 0.107(3) Uani 1 1 d . U . . .
H35 H 0.764340 -0.154702 1.597239 0.129 Uiso 1 1 calc R . . . .
C36 C 0.7492(4) -0.1031(7) 1.4919(6) 0.120(3) Uani 1 1 d . U . . .
H36 H 0.745807 -0.149887 1.462971 0.144 Uiso 1 1 calc R . . . .
C37 C 0.2009(3) 0.5771(6) 0.7593(5) 0.091(3) Uani 1 1 d . . . . .
H37 H 0.223958 0.590624 0.802511 0.110 Uiso 1 1 calc R . . . .
C38 C 0.1630(3) 0.6253(6) 0.7425(6) 0.104(3) Uani 1 1 d . . . . .
H38 H 0.161017 0.668823 0.773379 0.125 Uiso 1 1 calc R . . . .
C39 C 0.1301(3) 0.6050(7) 0.6800(6) 0.094(3) Uani 1 1 d . . . . .
C40 C 0.1344(3) 0.5426(7) 0.6386(7) 0.132(4) Uani 1 1 d . U . . .
H40 H 0.111471 0.527057 0.596057 0.159 Uiso 1 1 calc R . . . .
C41 C 0.1727(3) 0.5000(6) 0.6578(7) 0.119(3) Uani 1 1 d . U . . .
H41 H 0.175276 0.457830 0.625814 0.143 Uiso 1 1 calc R . . . .
C42 C 0.0921(3) 0.6485(6) 0.6623(6) 0.113(3) Uani 1 1 d . . . . .
C43 C 0.0595(3) 0.6904(7) 0.6497(5) 0.114(3) Uani 1 1 d . . . . .
C44 C 0.0207(3) 0.7339(7) 0.6250(5) 0.095(3) Uani 1 1 d . . . . .
C45 C 0.0187(3) 0.8084(6) 0.6453(5) 0.091(2) Uani 1 1 d . . . . .
H45 H 0.043906 0.832946 0.675632 0.110 Uiso 1 1 calc R . . . .
C46 C -0.0201(3) 0.8528(6) 0.6228(5) 0.094(3) Uani 1 1 d . . . . .
C47 C -0.0204(3) 0.9334(7) 0.6451(6) 0.113(3) Uani 1 1 d . . . . .
H47 H 0.004503 0.955986 0.678549 0.135 Uiso 1 1 calc R . . . .
C48 C -0.0571(3) 0.9780(6) 0.6177(6) 0.111(3) Uani 1 1 d . . . . .
H48 H -0.057627 1.031008 0.632217 0.133 Uiso 1 1 calc R . . . .
C49 C -0.0948(3) 0.9414(7) 0.5660(5) 0.093(3) Uani 1 1 d . . . . .
C50 C -0.0954(3) 0.8670(5) 0.5440(5) 0.082(2) Uani 1 1 d . . . . .
C51 C -0.0564(3) 0.8209(6) 0.5727(4) 0.089(3) Uani 1 1 d . . . . .
C52 C -0.0553(3) 0.7390(6) 0.5524(5) 0.094(3) Uani 1 1 d . . . . .
H52 H -0.080273 0.713369 0.522773 0.112 Uiso 1 1 calc R . . . .
C53 C -0.0174(3) 0.6997(6) 0.5768(5) 0.107(3) Uani 1 1 d . . . . .
H53 H -0.016379 0.647246 0.560919 0.129 Uiso 1 1 calc R . . . .
C54 C -0.1350(3) 0.8298(5) 0.4895(5) 0.081(2) Uani 1 1 d . . . . .
C55 C -0.1570(3) 0.7701(6) 0.5127(5) 0.096(3) Uani 1 1 d . . . . .
C56 C -0.1929(3) 0.7338(6) 0.4611(5) 0.103(3) Uani 1 1 d . . . . .
H56 H -0.207903 0.693235 0.477540 0.123 Uiso 1 1 calc R . . . .
C57 C -0.2051(3) 0.7587(6) 0.3880(5) 0.100(3) Uani 1 1 d . . . . .
H57 H -0.229514 0.735378 0.353975 0.120 Uiso 1 1 calc R . . . .
C58 C -0.1845(3) 0.8152(6) 0.3599(5) 0.090(2) Uani 1 1 d . . . . .
C59 C -0.1966(3) 0.8396(6) 0.2811(5) 0.091(3) Uani 1 1 d . . . . .
H59 H -0.220292 0.815153 0.246046 0.110 Uiso 1 1 calc R . . . .
C60 C -0.1751(3) 0.8968(6) 0.2548(4) 0.080(2) Uani 1 1 d . . . . .
C61 C -0.1374(3) 0.9269(5) 0.3056(5) 0.094(3) Uani 1 1 d . . . . .
H61 H -0.120746 0.962232 0.286325 0.112 Uiso 1 1 calc R . . . .
C62 C -0.1238(3) 0.9073(5) 0.3814(5) 0.089(2) Uani 1 1 d . . . . .
H62 H -0.098667 0.930495 0.413638 0.107 Uiso 1 1 calc R . . . .
C63 C -0.1470(2) 0.8525(5) 0.4122(4) 0.0706(19) Uani 1 1 d . . . . .
C64 C -0.1904(3) 0.9178(5) 0.1742(5) 0.096(3) Uani 1 1 d . . . . .
C65 C -0.1972(3) 0.9350(5) 0.1075(5) 0.093(3) Uani 1 1 d . . . . .
C66 C -0.2065(3) 0.9426(5) 0.0269(4) 0.082(2) Uani 1 1 d . . . . .
C67 C -0.2452(3) 0.9190(5) -0.0235(5) 0.089(2) Uani 1 1 d . . . . .
H67 H -0.267023 0.899037 -0.004089 0.107 Uiso 1 1 calc R . . . .
C68 C -0.2520(3) 0.9243(5) -0.1004(5) 0.091(3) Uani 1 1 d . . . . .
H68 H -0.278822 0.907649 -0.132709 0.109 Uiso 1 1 calc R . . . .
C69 C -0.1864(3) 0.9777(5) -0.0855(5) 0.086(2) Uani 1 1 d . . . . .
H69 H -0.165969 1.000551 -0.106717 0.103 Uiso 1 1 calc R . . . .
C70 C -0.1767(3) 0.9727(5) -0.0059(5) 0.091(2) Uani 1 1 d . . . . .
H70 H -0.149853 0.989961 0.025511 0.109 Uiso 1 1 calc R . . . .
C71 C 0.7620(3) 0.1662(6) 0.9677(6) 0.107(3) Uani 1 1 d . . . . .
H71A H 0.786737 0.130982 0.974795 0.128 Uiso 1 1 calc R . . . .
H71B H 0.756526 0.191416 0.917087 0.128 Uiso 1 1 calc R . . . .
C72 C 0.7887(5) 0.1951(9) 1.1004(7) 0.170(6) Uani 1 1 d . . . . .
H72A H 0.814413 0.164353 1.104033 0.255 Uiso 1 1 calc GR . . . .
H72B H 0.767564 0.162489 1.114223 0.255 Uiso 1 1 calc GR . . . .
H72C H 0.795996 0.239624 1.135342 0.255 Uiso 1 1 calc GR . . . .
C73 C 0.5956(5) -0.0701(8) 0.8182(9) 0.170(5) Uani 1 1 d . U . . .
H73A H 0.573032 -0.069651 0.844381 0.204 Uiso 1 1 calc R . . . .
H73B H 0.583599 -0.043105 0.768798 0.204 Uiso 1 1 calc R . . . .
C75 C -0.1285(5) 1.0649(8) 0.5147(9) 0.163(5) Uani 1 1 d D U . . .
H75A H -0.107783 1.063017 0.484759 0.196 Uiso 1 1 calc R . . . .
H75B H -0.156422 1.079215 0.478722 0.196 Uiso 1 1 calc R . . . .
C76 C -0.1431(6) 1.1077(17) 0.6107(11) 0.253(10) Uani 1 1 d D U . . .
H76A H -0.139111 1.145431 0.652432 0.379 Uiso 1 1 calc R . . . .
H76B H -0.172708 1.109518 0.578427 0.379 Uiso 1 1 calc R . . . .
H76C H -0.136508 1.055236 0.631955 0.379 Uiso 1 1 calc R . . . .
C77 C -0.1703(5) 0.7044(10) 0.6209(8) 0.151(5) Uani 1 1 d . U . . .
H77A H -0.163708 0.711991 0.676770 0.181 Uiso 1 1 calc R . . . .
H77B H -0.200561 0.718729 0.597382 0.181 Uiso 1 1 calc R . . . .
C78 C -0.1245(7) 0.5999(11) 0.6449(13) 0.244(9) Uani 1 1 d . U . . .
H78A H -0.101947 0.629416 0.632018 0.366 Uiso 1 1 calc GR . . . .
H78B H -0.124033 0.545748 0.628252 0.366 Uiso 1 1 calc GR . . . .
H78C H -0.119814 0.601326 0.700330 0.366 Uiso 1 1 calc GR . . . .
B1 B 0.3166(5) 0.7148(6) 0.7912(10) 0.153(6) Uani 1 1 d . . . . .
H1A H 0.311149 0.744923 0.743784 0.229 Uiso 1 1 calc GR . . . .
H1B H 0.345996 0.723460 0.822515 0.229 Uiso 1 1 calc GR . . . .
H1C H 0.296905 0.731617 0.819460 0.229 Uiso 1 1 calc GR . . . .
B2 B 0.1984(8) 0.2010(12) 0.6517(15) 0.246(14) Uani 1 1 d . . . . .
H2A H 0.200572 0.202393 0.599462 0.368 Uiso 1 1 calc GR . . . .
H2B H 0.168322 0.197421 0.650326 0.368 Uiso 1 1 calc GR . . . .
H2C H 0.213814 0.155535 0.678497 0.368 Uiso 1 1 calc GR . . . .
C74 C 0.6219(7) -0.1580(15) 0.7457(14) 0.260(10) Uani 1 1 d D U . . .
H74A H 0.622854 -0.214847 0.740967 0.390 Uiso 1 1 calc R . . . .
H74B H 0.606198 -0.135498 0.696284 0.390 Uiso 1 1 calc R . . . .
H74C H 0.650980 -0.137289 0.761383 0.390 Uiso 1 1 calc R . . . .


_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 N1 2.061(9) . ?
Fe1 N2 2.180(9) . ?
Fe1 N3 2.205(7) . ?
Fe1 N4 2.196(7) . ?
Fe1 N5 2.198(6) 3_454 ?
Fe1 N6 2.208(6) 3_546 ?
O1 C15 1.388(9) . ?
O1 C71 1.449(11) . ?
O2 C71 1.368(11) . ?
O2 C72 1.413(13) . ?
O3 C21 1.365(9) . ?
O3 C73 1.380(14) . ?
O4 C73 1.201(14) . ?
O4 C74 1.451(17) . ?
O5 C49 1.378(10) . ?
O5 C75 1.486(13) . ?
O6 C75 1.389(14) . ?
O6 C76 1.366(16) . ?
O7 C55 1.414(10) . ?
O7 C77 1.379(15) . ?
O8 C77 1.243(16) . ?
O8 C78 1.419(19) . ?
N1 C1 1.151(10) . ?
N2 C2 1.159(11) . ?
N3 C3 1.367(11) . ?
N3 C7 1.362(10) . ?
N4 C37 1.304(10) . ?
N4 C41 1.329(11) . ?
N5 C34 1.363(12) . ?
N5 C35 1.310(11) . ?
N6 C68 1.325(10) . ?
N6 C69 1.338(9) . ?
C1 B1 1.619(16) . ?
C2 B2 1.63(2) . ?
C3 H3 0.9400 . ?
C3 C4 1.384(11) . ?
C4 H4 0.9400 . ?
C4 C5 1.351(12) . ?
C5 C6 1.401(14) . ?
C5 C8 1.445(14) . ?
C6 H6 0.9400 . ?
C6 C7 1.365(12) . ?
C7 H7 0.9400 . ?
C8 C9 1.188(12) . ?
C9 C10 1.452(14) . ?
C10 C11 1.360(12) . ?
C10 C19 1.353(13) . ?
C11 H11 0.9400 . ?
C11 C12 1.384(11) . ?
C12 C13 1.381(11) . ?
C12 C17 1.453(11) . ?
C13 H13 0.9400 . ?
C13 C14 1.352(11) . ?
C14 H14 0.9400 . ?
C14 C15 1.432(11) . ?
C15 C16 1.372(11) . ?
C16 C17 1.404(11) . ?
C16 C20 1.499(11) . ?
C17 C18 1.395(12) . ?
C18 H18 0.9400 . ?
C18 C19 1.366(11) . ?
C19 H19 0.9400 . ?
C20 C21 1.386(11) . ?
C20 C29 1.375(10) . ?
C21 C22 1.421(12) . ?
C22 H22 0.9400 . ?
C22 C23 1.364(12) . ?
C23 H23 0.9400 . ?
C23 C24 1.404(11) . ?
C24 C25 1.407(10) . ?
C24 C29 1.425(10) . ?
C25 H25 0.9400 . ?
C25 C26 1.363(11) . ?
C26 C27 1.447(12) . ?
C26 C30 1.464(12) . ?
C27 H27 0.9400 . ?
C27 C28 1.371(11) . ?
C28 H28 0.9400 . ?
C28 C29 1.417(11) . ?
C30 C31 1.178(10) . ?
C31 C32 1.425(12) . ?
C32 C33 1.356(13) . ?
C32 C36 1.347(13) . ?
C33 H33 0.9400 . ?
C33 C34 1.333(13) . ?
C34 H34 0.9400 . ?
C35 H35 0.9400 . ?
C35 C36 1.410(13) . ?
C36 H36 0.9400 . ?
C37 H37 0.9400 . ?
C37 C38 1.436(12) . ?
C38 H38 0.9400 . ?
C38 C39 1.356(12) . ?
C39 C40 1.330(13) . ?
C39 C42 1.393(13) . ?
C40 H40 0.9400 . ?
C40 C41 1.391(14) . ?
C41 H41 0.9400 . ?
C42 C43 1.240(12) . ?
C43 C44 1.415(14) . ?
C44 C45 1.324(13) . ?
C44 C53 1.416(13) . ?
C45 H45 0.9400 . ?
C45 C46 1.423(12) . ?
C46 C47 1.426(14) . ?
C46 C51 1.373(11) . ?
C47 H47 0.9400 . ?
C47 C48 1.377(12) . ?
C48 H48 0.9400 . ?
C48 C49 1.448(13) . ?
C49 C50 1.324(13) . ?
C50 C51 1.450(11) . ?
C50 C54 1.512(11) . ?
C51 C52 1.443(12) . ?
C52 H52 0.9400 . ?
C52 C53 1.354(12) . ?
C53 H53 0.9400 . ?
C54 C55 1.373(12) . ?
C54 C63 1.393(11) . ?
C55 C56 1.408(12) . ?
C56 H56 0.9400 . ?
C56 C57 1.334(12) . ?
C57 H57 0.9400 . ?
C57 C58 1.350(12) . ?
C58 C59 1.426(11) . ?
C58 C63 1.455(11) . ?
C59 H59 0.9400 . ?
C59 C60 1.359(12) . ?
C60 C61 1.398(11) . ?
C60 C64 1.443(12) . ?
C61 H61 0.9400 . ?
C61 C62 1.355(11) . ?
C62 H62 0.9400 . ?
C62 C63 1.410(11) . ?
C64 C65 1.200(10) . ?
C65 C66 1.406(11) . ?
C66 C67 1.381(11) . ?
C66 C70 1.373(12) . ?
C67 H67 0.9400 . ?
C67 C68 1.347(11) . ?
C68 H68 0.9400 . ?
C69 H69 0.9400 . ?
C69 C70 1.384(11) . ?
C70 H70 0.9400 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 H76C 0.9700 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
B1 H1A 0.9700 . ?
B1 H1B 0.9700 . ?
B1 H1C 0.9700 . ?
B2 H2A 0.9700 . ?
B2 H2B 0.9700 . ?
B2 H2C 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 179.0(3) . . ?
N1 Fe1 N3 92.6(3) . . ?
N1 Fe1 N4 90.5(3) . . ?
N1 Fe1 N5 89.3(3) . 3_454 ?
N1 Fe1 N6 87.7(3) . 3_546 ?
N2 Fe1 N3 86.5(3) . . ?
N2 Fe1 N4 90.5(3) . . ?
N2 Fe1 N5 90.8(3) . 3_454 ?
N2 Fe1 N6 92.2(3) . 3_546 ?
N3 Fe1 N6 86.6(2) . 3_546 ?
N4 Fe1 N3 176.6(3) . . ?
N4 Fe1 N5 89.9(2) . 3_454 ?
N4 Fe1 N6 92.1(3) . 3_546 ?
N5 Fe1 N3 91.6(2) 3_454 . ?
N5 Fe1 N6 176.4(3) 3_454 3_546 ?
C15 O1 C71 118.7(7) . . ?
C71 O2 C72 115.9(9) . . ?
C21 O3 C73 119.0(9) . . ?
C73 O4 C74 120.8(18) . . ?
C49 O5 C75 115.4(8) . . ?
C76 O6 C75 96.9(13) . . ?
C77 O7 C55 118.6(8) . . ?
C77 O8 C78 117.3(14) . . ?
C1 N1 Fe1 161.3(8) . . ?
C2 N2 Fe1 158.2(8) . . ?
C3 N3 Fe1 120.7(5) . . ?
C7 N3 Fe1 122.8(6) . . ?
C7 N3 C3 116.4(7) . . ?
C37 N4 Fe1 122.8(5) . . ?
C37 N4 C41 115.4(8) . . ?
C41 N4 Fe1 121.3(6) . . ?
C34 N5 Fe1 121.1(6) . 3_546 ?
C35 N5 Fe1 124.4(6) . 3_546 ?
C35 N5 C34 114.4(7) . . ?
C68 N6 Fe1 124.0(5) . 3_454 ?
C68 N6 C69 116.1(7) . . ?
C69 N6 Fe1 119.9(6) . 3_454 ?
N1 C1 B1 173.5(11) . . ?
N2 C2 B2 176.4(13) . . ?
N3 C3 H3 119.7 . . ?
N3 C3 C4 120.6(8) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 118.4 . . ?
C5 C4 C3 123.1(10) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 C6 116.3(8) . . ?
C4 C5 C8 121.9(10) . . ?
C6 C5 C8 121.7(9) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(9) . . ?
C7 C6 H6 120.1 . . ?
N3 C7 C6 123.6(9) . . ?
N3 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
C9 C8 C5 169.9(12) . . ?
C8 C9 C10 174.9(12) . . ?
C11 C10 C9 118.5(9) . . ?
C19 C10 C9 120.0(10) . . ?
C19 C10 C11 121.4(8) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.9(8) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C17 118.7(9) . . ?
C13 C12 C11 122.9(8) . . ?
C13 C12 C17 118.3(8) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.3(8) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(8) . . ?
C15 C14 H14 120.5 . . ?
O1 C15 C14 122.7(8) . . ?
C16 C15 O1 115.6(7) . . ?
C16 C15 C14 121.7(7) . . ?
C15 C16 C17 118.6(7) . . ?
C15 C16 C20 121.4(7) . . ?
C17 C16 C20 119.9(8) . . ?
C16 C17 C12 119.9(8) . . ?
C18 C17 C12 116.5(8) . . ?
C18 C17 C16 123.5(7) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.3(8) . . ?
C19 C18 H18 118.9 . . ?
C10 C19 C18 120.0(9) . . ?
C10 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C16 117.9(7) . . ?
C29 C20 C16 122.6(7) . . ?
C29 C20 C21 119.4(7) . . ?
O3 C21 C20 119.0(7) . . ?
O3 C21 C22 120.0(8) . . ?
C20 C21 C22 120.9(7) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(8) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(8) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 120.7(7) . . ?
C23 C24 C29 119.7(6) . . ?
C25 C24 C29 119.4(7) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(7) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 122.6(7) . . ?
C25 C26 C30 119.5(8) . . ?
C27 C26 C30 117.9(8) . . ?
C26 C27 H27 121.9 . . ?
C28 C27 C26 116.2(8) . . ?
C28 C27 H27 121.9 . . ?
C27 C28 H28 118.3 . . ?
C27 C28 C29 123.4(7) . . ?
C29 C28 H28 118.3 . . ?
C20 C29 C24 120.2(7) . . ?
C20 C29 C28 121.6(7) . . ?
C28 C29 C24 118.3(6) . . ?
C31 C30 C26 177.4(9) . . ?
C30 C31 C32 174.4(10) . . ?
C33 C32 C31 121.0(8) . . ?
C36 C32 C31 121.9(9) . . ?
C36 C32 C33 117.1(8) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.9(9) . . ?
C34 C33 H33 119.1 . . ?
N5 C34 H34 118.4 . . ?
C33 C34 N5 123.2(9) . . ?
C33 C34 H34 118.4 . . ?
N5 C35 H35 117.7 . . ?
N5 C35 C36 124.6(9) . . ?
C36 C35 H35 117.7 . . ?
C32 C36 C35 118.3(10) . . ?
C32 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
N4 C37 H37 117.6 . . ?
N4 C37 C38 124.8(8) . . ?
C38 C37 H37 117.6 . . ?
C37 C38 H38 121.6 . . ?
C39 C38 C37 116.9(9) . . ?
C39 C38 H38 121.6 . . ?
C38 C39 C42 119.2(11) . . ?
C40 C39 C38 119.1(9) . . ?
C40 C39 C42 121.6(10) . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(9) . . ?
C41 C40 H40 119.8 . . ?
N4 C41 C40 123.3(10) . . ?
N4 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
C43 C42 C39 176.3(13) . . ?
C42 C43 C44 172.2(11) . . ?
C43 C44 C53 121.2(11) . . ?
C45 C44 C43 121.5(10) . . ?
C45 C44 C53 117.3(8) . . ?
C44 C45 H45 118.7 . . ?
C44 C45 C46 122.6(9) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 C47 120.3(8) . . ?
C51 C46 C45 119.9(9) . . ?
C51 C46 C47 119.4(8) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.1(9) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.7 . . ?
C47 C48 C49 118.6(9) . . ?
C49 C48 H48 120.7 . . ?
O5 C49 C48 119.3(9) . . ?
C50 C49 O5 117.9(8) . . ?
C50 C49 C48 122.6(8) . . ?
C49 C50 C51 118.2(8) . . ?
C49 C50 C54 122.0(8) . . ?
C51 C50 C54 119.8(8) . . ?
C46 C51 C50 121.1(9) . . ?
C46 C51 C52 117.9(8) . . ?
C52 C51 C50 120.9(9) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 C51 118.7(9) . . ?
C53 C52 H52 120.7 . . ?
C44 C53 H53 118.4 . . ?
C52 C53 C44 123.2(10) . . ?
C52 C53 H53 118.4 . . ?
C55 C54 C50 121.8(8) . . ?
C55 C54 C63 119.5(8) . . ?
C63 C54 C50 118.4(8) . . ?
C54 C55 O7 116.3(8) . . ?
C54 C55 C56 121.6(8) . . ?
C56 C55 O7 121.8(9) . . ?
C55 C56 H56 121.0 . . ?
C57 C56 C55 117.9(9) . . ?
C57 C56 H56 121.0 . . ?
C56 C57 H57 117.8 . . ?
C56 C57 C58 124.3(9) . . ?
C58 C57 H57 117.8 . . ?
C57 C58 C59 124.2(9) . . ?
C57 C58 C63 118.4(8) . . ?
C59 C58 C63 117.4(9) . . ?
C58 C59 H59 118.7 . . ?
C60 C59 C58 122.5(8) . . ?
C60 C59 H59 118.7 . . ?
C59 C60 C61 118.1(8) . . ?
C59 C60 C64 118.1(8) . . ?
C61 C60 C64 123.5(9) . . ?
C60 C61 H61 118.6 . . ?
C62 C61 C60 122.9(9) . . ?
C62 C61 H61 118.6 . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.5(8) . . ?
C63 C62 H62 119.7 . . ?
C54 C63 C58 118.1(8) . . ?
C54 C63 C62 123.7(7) . . ?
C62 C63 C58 118.2(7) . . ?
C65 C64 C60 170.9(10) . . ?
C64 C65 C66 171.1(10) . . ?
C67 C66 C65 122.8(9) . . ?
C70 C66 C65 121.1(8) . . ?
C70 C66 C67 116.1(7) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.6(9) . . ?
C68 C67 H67 119.7 . . ?
N6 C68 C67 124.2(8) . . ?
N6 C68 H68 117.9 . . ?
C67 C68 H68 117.9 . . ?
N6 C69 H69 118.6 . . ?
N6 C69 C70 122.9(8) . . ?
C70 C69 H69 118.6 . . ?
C66 C70 C69 119.9(8) . . ?
C66 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
O1 C71 H71A 109.3 . . ?
O1 C71 H71B 109.3 . . ?
O2 C71 O1 111.7(8) . . ?
O2 C71 H71A 109.3 . . ?
O2 C71 H71B 109.3 . . ?
H71A C71 H71B 107.9 . . ?
O2 C72 H72A 109.5 . . ?
O2 C72 H72B 109.5 . . ?
O2 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O3 C73 H73A 106.4 . . ?
O3 C73 H73B 106.4 . . ?
O4 C73 O3 123.6(15) . . ?
O4 C73 H73A 106.4 . . ?
O4 C73 H73B 106.4 . . ?
H73A C73 H73B 106.5 . . ?
O5 C75 H75A 107.3 . . ?
O5 C75 H75B 107.3 . . ?
O6 C75 O5 120.1(12) . . ?
O6 C75 H75A 107.3 . . ?
O6 C75 H75B 107.3 . . ?
H75A C75 H75B 106.9 . . ?
O6 C76 H76A 109.5 . . ?
O6 C76 H76B 109.5 . . ?
O6 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O7 C77 H77A 109.3 . . ?
O7 C77 H77B 109.3 . . ?
O8 C77 O7 111.6(14) . . ?
O8 C77 H77A 109.3 . . ?
O8 C77 H77B 109.3 . . ?
H77A C77 H77B 108.0 . . ?
O8 C78 H78A 109.5 . . ?
O8 C78 H78B 109.5 . . ?
O8 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C1 B1 H1A 109.5 . . ?
C1 B1 H1B 109.5 . . ?
C1 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
C2 B2 H2A 109.5 . . ?
C2 B2 H2B 109.5 . . ?
C2 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
O4 C74 H74A 109.5 . . ?
O4 C74 H74B 109.5 . . ?
O4 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 774.6 electrons were found in a volume of 3486.9Å^3 in 1-CH³OH-240K void. This is consistent with the presence of about 10.5[CH3OH ] per formula unit which account for 756.0 electrons.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.245 -0.420 1743.4 387.3 ?
2 0.500 0.745 -0.192 1743.4 387.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1CH3CN_160K
_database_code_depnum_ccdc_archive 'CCDC 1966026'
loop_
_audit_author_name
_audit_author_address
'Xiao-Peng Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-11-15 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;
_audit_creation_date             2019-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H62 B2 Fe N6 O8'
_chemical_formula_sum            'C78 H62 B2 Fe N6 O8'
_chemical_formula_weight         1288.80
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   32.027(15)
_cell_length_b                   16.640(10)
_cell_length_c                   17.903(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.183(14)
_cell_angle_gamma                90
_cell_volume                     9208(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7074
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      49.71
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1145 before and 0.0844 after correction. The Ratio of minimum to maximum transmission is 0.8231. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.930
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20016
_diffrn_reflns_point_group_measured_fraction_full 0.874
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        50.631
_diffrn_reflns_theta_max         50.631
_diffrn_reflns_theta_min         2.557
_diffrn_ambient_temperature      159.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_source            'Incoatc Ius 3.0 '
_diffrn_source_type              Microfocus
_reflns_Friedel_coverage         0.682
_reflns_Friedel_fraction_full    0.742
_reflns_Friedel_fraction_max     0.742
_reflns_number_gt                6007
_reflns_number_total             8511
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1853 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.129(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         8511
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1155P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1920
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O5-C49
 1.45 with sigma of 0.01
 B2-C2
 1.6 with sigma of 0.02
 C1-B1
 1.6 with sigma of 0.02
 O8B-C77
 1.45 with sigma of 0.02
 O8A-C77
 1.45 with sigma of 0.02
 O6B-C76
 1.5 with sigma of 0.02
 O6A-C76
 1.5 with sigma of 0.02
 O8A-C78A
 1.45 with sigma of 0.02
 O8B-C78B
 1.45 with sigma of 0.02
 C78A-C77
 2.3 with sigma of 0.04
 C78B-C77
 2.3 with sigma of 0.04
3. Rigid bond restraints
 C8, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C75, O6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C76, O6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C78B)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(O8B)=1-FVAR(1)
 Sof(C78A)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(O8A)=FVAR(1)
 Fixed Sof: H75A(0.35) H75B(0.35) H75C(0.65) H75D(0.65) H76A(0.35) H76B(0.35)
 H76C(0.35) H76D(0.65) H76E(0.65) H76F(0.65) H77A(0.7) H77B(0.7) H77C(0.3)
 H77D(0.3) O6A(0.35) O6B(0.65)
6.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C73(H73A,H73B), C75(H75A,H75B), C75(H75C,H75D), C77(H77A,
 H77B), C77(H77C,H77D)
6.b Me refined with riding coordinates:
 C76(H76A,H76B,H76C), C76(H76D,H76E,H76F), C78A(H78A,H78B,H78C), C78B(H78D,
 H78E,H78F)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C13(H13), C14(H14), C18(H18),
 C19(H19), C22(H22), C23(H23), C25(H25), C27(H27), C28(H28), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C45(H45),
 C47(H47), C48(H48), C52(H52), C53(H53), C56(H56), C57(H57), C59(H59), C61(H61),
  C62(H62), C67(H67), C68(H68), C69(H69), C70(H70)
6.d Idealised Me refined as rotating group:
 B2(H2A,H2B,H2C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), B1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B2 B 0.1793(6) 0.4065(11) 0.2845(9) 0.117(6) Uani 1 1 d D . . . .
H2A H 0.155191 0.394793 0.239359 0.175 Uiso 1 1 calc GR . . . .
H2B H 0.167939 0.422403 0.328078 0.175 Uiso 1 1 calc GR . . . .
H2C H 0.197333 0.358412 0.298516 0.175 Uiso 1 1 calc GR . . . .
C1 C 0.3103(5) 0.7830(9) 0.2554(7) 0.110(5) Uani 1 1 d D . . . .
C2 C 0.2072(4) 0.4766(8) 0.2645(5) 0.062(3) Uani 1 1 d D . . . .
C3 C 0.2050(4) 0.7636(8) 0.2810(7) 0.075(3) Uani 1 1 d . . . . .
H3 H 0.229245 0.776226 0.322893 0.090 Uiso 1 1 calc R . . . .
C4 C 0.1720(4) 0.8158(9) 0.2642(6) 0.087(4) Uani 1 1 d . . . . .
H4 H 0.174287 0.865242 0.291490 0.105 Uiso 1 1 calc R . . . .
C5 C 0.1377(5) 0.8000(10) 0.2122(9) 0.102(5) Uani 1 1 d . . . . .
C6 C 0.1361(4) 0.7276(14) 0.1723(8) 0.125(7) Uani 1 1 d . . . . .
H6 H 0.110040 0.714500 0.134829 0.150 Uiso 1 1 calc R . . . .
C7 C 0.1714(3) 0.6716(8) 0.1842(6) 0.082(4) Uani 1 1 d . . . . .
H7 H 0.171475 0.623516 0.155613 0.099 Uiso 1 1 calc R . . . .
C8 C 0.0969(5) 0.8440(8) 0.1898(7) 0.102(4) Uani 1 1 d . U . . .
C9 C 0.0660(5) 0.8896(10) 0.1726(8) 0.109(5) Uani 1 1 d . U . . .
C10 C 0.0253(4) 0.9296(11) 0.1462(7) 0.098(4) Uani 1 1 d . . . . .
C11 C 0.0195(4) 1.0025(10) 0.1705(8) 0.090(4) Uani 1 1 d . . . . .
H11 H 0.041829 1.026879 0.209475 0.107 Uiso 1 1 calc R . . . .
C12 C -0.0194(3) 1.0449(8) 0.1397(6) 0.071(3) Uani 1 1 d . . . . .
C13 C -0.0262(4) 1.1230(9) 0.1636(7) 0.094(4) Uani 1 1 d . . . . .
H13 H -0.004021 1.147226 0.202971 0.112 Uiso 1 1 calc R . . . .
C14 C -0.0643(4) 1.1674(8) 0.1323(7) 0.091(4) Uani 1 1 d . . . . .
H14 H -0.067446 1.220710 0.148893 0.109 Uiso 1 1 calc R . . . .
C15 C -0.0958(3) 1.1322(9) 0.0786(7) 0.090(4) Uani 1 1 d . . . . .
C16 C -0.0926(3) 1.0519(6) 0.0537(5) 0.056(3) Uani 1 1 d . . . . .
C17 C -0.0539(3) 1.0083(7) 0.0852(6) 0.066(3) Uani 1 1 d . . . . .
C18 C -0.0482(3) 0.9282(8) 0.0622(7) 0.094(4) Uani 1 1 d . . . . .
H18 H -0.071444 0.899670 0.028710 0.113 Uiso 1 1 calc R . . . .
C19 C -0.0108(4) 0.8951(8) 0.0878(7) 0.093(4) Uani 1 1 d . . . . .
H19 H -0.006368 0.844207 0.066988 0.111 Uiso 1 1 calc R . . . .
C20 C -0.1319(3) 1.0118(8) 0.0011(5) 0.071(3) Uani 1 1 d . . . . .
C21 C -0.1540(4) 0.9567(8) 0.0257(6) 0.079(3) Uani 1 1 d . . . . .
C22 C -0.1901(5) 0.9215(8) -0.0230(8) 0.101(4) Uani 1 1 d . . . . .
H22 H -0.205580 0.882706 -0.001960 0.122 Uiso 1 1 calc R . . . .
C23 C -0.2045(4) 0.9394(8) -0.0984(8) 0.088(4) Uani 1 1 d . . . . .
H23 H -0.229159 0.913222 -0.130167 0.106 Uiso 1 1 calc R . . . .
C24 C -0.1824(3) 0.9969(7) -0.1285(6) 0.066(3) Uani 1 1 d . . . . .
C25 C -0.1955(4) 1.0174(8) -0.2073(7) 0.093(4) Uani 1 1 d . . . . .
H25 H -0.221624 0.996950 -0.239887 0.112 Uiso 1 1 calc R . . . .
C26 C -0.1683(5) 1.0697(8) -0.2369(6) 0.083(4) Uani 1 1 d . . . . .
C27 C -0.1309(4) 1.0977(8) -0.1902(6) 0.088(4) Uani 1 1 d . U . . .
H27 H -0.113202 1.129987 -0.213237 0.106 Uiso 1 1 calc R . . . .
C28 C -0.1173(4) 1.0842(7) -0.1165(8) 0.089(4) Uani 1 1 d . . . . .
H28 H -0.091430 1.108477 -0.086593 0.107 Uiso 1 1 calc R . . . .
C29 C -0.1426(3) 1.0305(6) -0.0801(6) 0.071(3) Uani 1 1 d . . . . .
C30 C -0.1830(5) 1.0973(9) -0.3178(7) 0.119(6) Uani 1 1 d . . . . .
C31 C -0.1958(4) 1.1085(9) -0.3844(7) 0.115(5) Uani 1 1 d . . . . .
C32 C -0.2054(4) 1.1218(8) -0.4663(5) 0.074(3) Uani 1 1 d . . . . .
C33 C -0.1772(4) 1.1447(7) -0.5089(6) 0.072(3) Uani 1 1 d . . . . .
H33 H -0.148655 1.158814 -0.480667 0.087 Uiso 1 1 calc R . . . .
C34 C -0.1862(3) 1.1489(8) -0.5858(6) 0.085(4) Uani 1 1 d . . . . .
H34 H -0.164135 1.161014 -0.610676 0.102 Uiso 1 1 calc R . . . .
C35 C -0.2586(3) 1.1212(7) -0.5922(5) 0.068(3) Uani 1 1 d . . . . .
H35 H -0.287835 1.117110 -0.621546 0.082 Uiso 1 1 calc R . . . .
C36 C -0.2485(4) 1.1124(7) -0.5120(7) 0.084(4) Uani 1 1 d . . . . .
H36 H -0.270834 1.100077 -0.487752 0.101 Uiso 1 1 calc R . . . .
C37 C 0.3468(4) 0.5759(7) 0.2379(6) 0.075(3) Uani 1 1 d . . . . .
H37 H 0.340928 0.612836 0.195928 0.091 Uiso 1 1 calc R . . . .
C38 C 0.3872(3) 0.5431(7) 0.2598(7) 0.083(3) Uani 1 1 d . . . . .
H38 H 0.408796 0.559079 0.235239 0.099 Uiso 1 1 calc R . . . .
C39 C 0.3966(4) 0.4838(7) 0.3206(6) 0.072(3) Uani 1 1 d . . . . .
C40 C 0.3620(4) 0.4623(6) 0.3521(5) 0.063(3) Uani 1 1 d . . . . .
H40 H 0.365288 0.422333 0.391088 0.076 Uiso 1 1 calc R . . . .
C41 C 0.3228(3) 0.5025(7) 0.3231(7) 0.070(3) Uani 1 1 d . . . . .
H41 H 0.299766 0.485329 0.343588 0.084 Uiso 1 1 calc R . . . .
C42 C 0.4360(3) 0.4501(7) 0.3410(6) 0.078(4) Uani 1 1 d . . . . .
C43 C 0.4709(5) 0.4201(9) 0.3601(7) 0.101(4) Uani 1 1 d . . . . .
C44 C 0.5164(4) 0.3874(9) 0.3934(7) 0.083(4) Uani 1 1 d . . . . .
C45 C 0.5517(4) 0.4284(8) 0.3950(5) 0.073(3) Uani 1 1 d . . . . .
H45 H 0.548281 0.482877 0.378741 0.088 Uiso 1 1 calc R . . . .
C46 C 0.5941(4) 0.3979(7) 0.4191(6) 0.070(3) Uani 1 1 d . . . . .
C47 C 0.6309(3) 0.4403(6) 0.4214(6) 0.062(3) Uani 1 1 d . . . . .
H47 H 0.628046 0.493680 0.401783 0.075 Uiso 1 1 calc R . . . .
C48 C 0.6724(4) 0.4093(8) 0.4512(6) 0.071(3) Uani 1 1 d . . . . .
H48 H 0.697617 0.440218 0.453523 0.086 Uiso 1 1 calc R . . . .
C49 C 0.6745(4) 0.3265(9) 0.4785(6) 0.082(4) Uani 1 1 d D . . . .
C50 C 0.6397(4) 0.2815(8) 0.4778(5) 0.070(3) Uani 1 1 d . . . . .
C51 C 0.5987(3) 0.3173(7) 0.4467(6) 0.067(3) Uani 1 1 d . . . . .
C52 C 0.5600(4) 0.2734(7) 0.4491(6) 0.076(3) Uani 1 1 d . . . . .
H52 H 0.562838 0.221056 0.471005 0.091 Uiso 1 1 calc R . . . .
C53 C 0.5178(4) 0.3064(10) 0.4197(7) 0.099(4) Uani 1 1 d . . . . .
H53 H 0.492289 0.276422 0.417813 0.119 Uiso 1 1 calc R . . . .
C54 C 0.6441(3) 0.1997(8) 0.5048(6) 0.065(3) Uani 1 1 d . . . . .
C55 C 0.6327(4) 0.1384(10) 0.4588(6) 0.086(4) Uani 1 1 d . . . . .
C56 C 0.6391(5) 0.0576(10) 0.4799(9) 0.123(6) Uani 1 1 d . . . . .
H56 H 0.634303 0.015720 0.442481 0.148 Uiso 1 1 calc R . . . .
C57 C 0.6533(5) 0.0417(9) 0.5603(10) 0.119(5) Uani 1 1 d . . . . .
H57 H 0.655176 -0.012078 0.578603 0.143 Uiso 1 1 calc R . . . .
C58 C 0.6641(5) 0.1032(12) 0.6110(7) 0.110(5) Uani 1 1 d . . . . .
C59 C 0.6794(4) 0.0867(8) 0.6936(8) 0.095(4) Uani 1 1 d . . . . .
H59 H 0.682072 0.032550 0.710864 0.114 Uiso 1 1 calc R . . . .
C60 C 0.6896(4) 0.1446(10) 0.7445(7) 0.089(4) Uani 1 1 d . . . . .
C61 C 0.6859(4) 0.2248(8) 0.7181(8) 0.092(4) Uani 1 1 d . . . . .
H61 H 0.692846 0.267272 0.754694 0.110 Uiso 1 1 calc R . . . .
C62 C 0.6732(4) 0.2422(9) 0.6439(6) 0.086(4) Uani 1 1 d . . . . .
H62 H 0.672960 0.296573 0.627643 0.103 Uiso 1 1 calc R . . . .
C63 C 0.6599(4) 0.1811(9) 0.5882(6) 0.079(3) Uani 1 1 d . . . . .
C64 C 0.7042(3) 0.1273(9) 0.8279(6) 0.087(3) Uani 1 1 d . . . . .
C65 C 0.7158(3) 0.1238(8) 0.8962(7) 0.085(3) Uani 1 1 d . . . . .
C66 C 0.7276(3) 0.1205(10) 0.9779(7) 0.086(4) Uani 1 1 d . . . . .
C67 C 0.7328(4) 0.1935(8) 1.0198(7) 0.087(4) Uani 1 1 d . . . . .
H67 H 0.729072 0.243752 0.993694 0.105 Uiso 1 1 calc R . . . .
C68 C 0.7434(4) 0.1898(8) 1.0990(7) 0.083(4) Uani 1 1 d . . . . .
H68 H 0.745758 0.239044 1.126703 0.100 Uiso 1 1 calc R . . . .
C69 C 0.7455(3) 0.0529(8) 1.0991(6) 0.065(3) Uani 1 1 d . . . . .
H69 H 0.750392 0.004228 1.127744 0.078 Uiso 1 1 calc R . . . .
C70 C 0.7343(3) 0.0482(8) 1.0218(6) 0.072(3) Uani 1 1 d . . . . .
H70 H 0.730959 -0.002558 0.996630 0.086 Uiso 1 1 calc R . . . .
C71 C -0.1421(5) 1.2422(17) 0.0726(16) 0.184(10) Uani 1 1 d . . . . .
H71A H -0.139162 1.239911 0.129018 0.221 Uiso 1 1 calc R . . . .
H71B H -0.172105 1.258294 0.046565 0.221 Uiso 1 1 calc R . . . .
C72 C -0.1172(6) 1.326(2) -0.0296(15) 0.257(15) Uani 1 1 d . . . . .
H72A H -0.118831 1.384389 -0.034433 0.385 Uiso 1 1 calc GR . . . .
H72B H -0.143771 1.301852 -0.061979 0.385 Uiso 1 1 calc GR . . . .
H72C H -0.092292 1.306149 -0.046550 0.385 Uiso 1 1 calc GR . . . .
C73 C -0.1624(4) 0.8824(8) 0.1376(7) 0.087(4) Uani 1 1 d . . . . .
H73A H -0.149806 0.882722 0.194334 0.105 Uiso 1 1 calc R . . . .
H73B H -0.193011 0.899419 0.127507 0.105 Uiso 1 1 calc R . . . .
C74 C -0.1180(5) 0.7701(10) 0.1372(17) 0.222(13) Uani 1 1 d . . . . .
H74A H -0.096322 0.811875 0.137489 0.333 Uiso 1 1 calc GR . . . .
H74B H -0.114623 0.726559 0.102382 0.333 Uiso 1 1 calc GR . . . .
H74C H -0.113875 0.748917 0.189661 0.333 Uiso 1 1 calc GR . . . .
C75 C 0.7543(6) 0.3501(15) 0.5257(11) 0.158(8) Uani 1 1 d . U . . .
H75A H 0.750161 0.382561 0.569517 0.190 Uiso 0.35 1 calc R . P A 1
H75B H 0.779236 0.314658 0.548173 0.190 Uiso 0.35 1 calc R . P A 1
H75C H 0.746584 0.406959 0.531328 0.190 Uiso 0.65 1 calc R . P B 2
H75D H 0.778793 0.332859 0.568931 0.190 Uiso 0.65 1 calc R . P B 2
C76 C 0.8004(6) 0.3562(15) 0.4595(11) 0.209(11) Uani 1 1 d D U . . .
H76A H 0.813444 0.391846 0.428242 0.313 Uiso 0.35 1 calc R . P C 1
H76B H 0.823004 0.336187 0.503724 0.313 Uiso 0.35 1 calc R . P C 1
H76C H 0.786478 0.310804 0.427816 0.313 Uiso 0.35 1 calc R . P C 1
H76D H 0.810856 0.348114 0.413249 0.313 Uiso 0.65 1 calc R . P D 2
H76E H 0.801164 0.413651 0.471953 0.313 Uiso 0.65 1 calc R . P D 2
H76F H 0.819045 0.326780 0.503091 0.313 Uiso 0.65 1 calc R . P D 2
C77 C 0.6051(8) 0.0893(11) 0.3268(7) 0.193(12) Uani 1 1 d D . . . .
H77A H 0.613026 0.036860 0.352630 0.232 Uiso 0.7 1 calc R . P E 1
H77B H 0.615575 0.091744 0.279472 0.232 Uiso 0.7 1 calc R . P E 1
H77C H 0.594752 0.114161 0.274932 0.232 Uiso 0.3 1 calc R . P F 2
H77D H 0.631082 0.057869 0.325238 0.232 Uiso 0.3 1 calc R . P F 2
C78A C 0.5436(13) 0.178(3) 0.268(2) 0.25(2) Uiso 0.66(3) 1 d D . P G 1
H78A H 0.512167 0.181994 0.259567 0.381 Uiso 0.66(3) 1 calc R . P G 1
H78B H 0.557523 0.224236 0.298627 0.381 Uiso 0.66(3) 1 calc R . P G 1
H78C H 0.550705 0.177779 0.218057 0.381 Uiso 0.66(3) 1 calc R . P G 1
O8A O 0.5591(11) 0.104(3) 0.310(3) 0.32(2) Uiso 0.66(3) 1 d D . P G 1
Fe1 Fe 0.26084(4) 0.63027(11) 0.25629(8) 0.0644(5) Uani 1 1 d . . . . .
N1 N 0.2948(3) 0.7189(6) 0.2572(5) 0.075(3) Uani 1 1 d . . . . .
N2 N 0.2266(3) 0.5300(6) 0.2565(5) 0.064(2) Uani 1 1 d . . . . .
N3 N 0.2060(3) 0.6993(8) 0.2450(6) 0.081(3) Uani 1 1 d . . . . .
N4 N 0.3132(3) 0.5593(6) 0.2726(4) 0.060(2) Uani 1 1 d . . . . .
N5 N -0.2280(3) 1.1352(6) -0.6283(4) 0.065(2) Uani 1 1 d . . . . .
N6 N 0.7503(2) 0.1234(6) 1.1391(4) 0.063(2) Uani 1 1 d . . . . .
O1 O -0.1339(3) 1.1689(5) 0.0471(4) 0.088(2) Uani 1 1 d . . . . .
O2 O -0.1119(6) 1.3016(15) 0.0566(11) 0.234(9) Uani 1 1 d . . . . .
O3 O -0.1398(2) 0.9389(5) 0.1032(4) 0.087(2) Uani 1 1 d . . . . .
O4 O -0.1611(3) 0.8044(6) 0.1105(5) 0.112(3) Uani 1 1 d . . . . .
O5 O 0.7154(2) 0.2921(6) 0.5084(4) 0.088(2) Uani 1 1 d D . . . .
O7 O 0.6210(3) 0.1541(5) 0.3771(5) 0.106(3) Uani 1 1 d . . . . .
O6A O 0.7691(6) 0.3994(10) 0.4867(15) 0.057(5) Uani 0.35 1 d D . P H 1
O6B O 0.7593(5) 0.329(3) 0.4460(10) 0.33(3) Uani 0.65 1 d D U P H 2
C78B C 0.5318(10) 0.064(3) 0.321(3) 0.144(19) Uiso 0.34(3) 1 d D . P G 2
H78D H 0.511822 0.020250 0.323794 0.216 Uiso 0.34(3) 1 calc R . P G 2
H78E H 0.532234 0.102983 0.362262 0.216 Uiso 0.34(3) 1 calc R . P G 2
H78F H 0.522095 0.090874 0.270581 0.216 Uiso 0.34(3) 1 calc R . P G 2
O8B O 0.5741(6) 0.0325(13) 0.3299(11) 0.066(10) Uiso 0.34(3) 1 d D . P G 2
B1 B 0.3339(8) 0.8680(10) 0.2537(11) 0.166(10) Uani 1 1 d D . . . .
H1A H 0.345121 0.887886 0.306722 0.248 Uiso 1 1 calc GR . . . .
H1B H 0.313071 0.906718 0.223721 0.248 Uiso 1 1 calc GR . . . .
H1C H 0.357871 0.861305 0.229658 0.248 Uiso 1 1 calc GR . . . .


_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
B2 H2A 0.9800 . ?
B2 H2B 0.9800 . ?
B2 H2C 0.9800 . ?
B2 C2 1.566(17) . ?
C1 N1 1.181(16) . ?
C1 B1 1.608(19) . ?
C2 N2 1.115(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.341(16) . ?
C3 N3 1.255(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.268(18) . ?
C5 C6 1.39(2) . ?
C5 C8 1.458(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.44(2) . ?
C7 H7 0.9500 . ?
C7 N3 1.412(14) . ?
C8 C9 1.222(18) . ?
C9 C10 1.429(19) . ?
C10 C11 1.319(18) . ?
C10 C19 1.457(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.412(15) . ?
C12 C13 1.402(17) . ?
C12 C17 1.407(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.411(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.331(15) . ?
C15 C16 1.420(18) . ?
C15 O1 1.350(13) . ?
C16 C17 1.418(14) . ?
C16 C20 1.516(14) . ?
C17 C18 1.422(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.290(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.302(15) . ?
C20 C29 1.438(14) . ?
C21 C22 1.384(16) . ?
C21 O3 1.374(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.339(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(15) . ?
C24 C25 1.403(15) . ?
C24 C29 1.452(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.428(17) . ?
C26 C27 1.351(16) . ?
C26 C30 1.473(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.297(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.467(15) . ?
C30 C31 1.171(16) . ?
C31 C32 1.434(17) . ?
C32 C33 1.381(14) . ?
C32 C36 1.416(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.333(14) . ?
C34 H34 0.9500 . ?
C34 N5 1.375(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(14) . ?
C35 N5 1.328(11) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.364(14) . ?
C37 N4 1.403(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.441(15) . ?
C39 C40 1.415(14) . ?
C39 C42 1.341(15) . ?
C40 H40 0.9500 . ?
C40 C41 1.398(14) . ?
C41 H41 0.9500 . ?
C41 N4 1.288(13) . ?
C42 C43 1.190(16) . ?
C43 C44 1.523(19) . ?
C44 C45 1.314(16) . ?
C44 C53 1.424(18) . ?
C45 H45 0.9500 . ?
C45 C46 1.409(14) . ?
C46 C47 1.362(14) . ?
C46 C51 1.424(15) . ?
C47 H47 0.9500 . ?
C47 C48 1.395(14) . ?
C48 H48 0.9500 . ?
C48 C49 1.458(17) . ?
C49 C50 1.341(16) . ?
C49 O5 1.402(10) . ?
C50 C51 1.415(14) . ?
C50 C54 1.440(16) . ?
C51 C52 1.449(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.426(16) . ?
C53 H53 0.9500 . ?
C54 C55 1.301(17) . ?
C54 C63 1.477(15) . ?
C55 C56 1.398(19) . ?
C55 O7 1.436(12) . ?
C56 H56 0.9500 . ?
C56 C57 1.42(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.35(2) . ?
C58 C59 1.456(17) . ?
C58 C63 1.355(18) . ?
C59 H59 0.9500 . ?
C59 C60 1.307(17) . ?
C60 C61 1.411(18) . ?
C60 C64 1.472(16) . ?
C61 H61 0.9500 . ?
C61 C62 1.315(15) . ?
C62 H62 0.9500 . ?
C62 C63 1.410(17) . ?
C64 C65 1.182(13) . ?
C65 C66 1.413(17) . ?
C66 C67 1.415(18) . ?
C66 C70 1.421(18) . ?
C67 H67 0.9500 . ?
C67 C68 1.371(16) . ?
C68 H68 0.9500 . ?
C68 N6 1.304(13) . ?
C69 H69 0.9500 . ?
C69 C70 1.338(13) . ?
C69 N6 1.362(14) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 O1 1.35(2) . ?
C71 O2 1.46(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 O2 1.56(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 O3 1.422(13) . ?
C73 O4 1.389(14) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 O4 1.455(17) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C75 O5 1.54(2) . ?
C75 O6A 1.25(2) . ?
C75 O6B 1.52(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 H76D 0.9800 . ?
C76 H76E 0.9800 . ?
C76 H76F 0.9800 . ?
C76 O6A 1.419(19) . ?
C76 O6B 1.36(2) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 H77C 0.9900 . ?
C77 H77D 0.9900 . ?
C77 O8A 1.44(2) . ?
C77 O7 1.411(17) . ?
C77 O8B 1.38(2) . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C78A O8A 1.46(3) . ?
Fe1 N1 1.829(11) . ?
Fe1 N2 1.997(11) . ?
Fe1 N3 2.063(10) . ?
Fe1 N4 2.009(9) . ?
Fe1 N5 2.004(7) 3_546 ?
Fe1 N6 2.039(8) 3_454 ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C78B O8B 1.42(2) . ?
B1 H1A 0.9800 . ?
B1 H1B 0.9800 . ?
B1 H1C 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
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
C2 B2 H2A 109.5 . . ?
C2 B2 H2B 109.5 . . ?
C2 B2 H2C 109.5 . . ?
N1 C1 B1 177.1(16) . . ?
N2 C2 B2 173.4(12) . . ?
C4 C3 H3 117.9 . . ?
N3 C3 H3 117.9 . . ?
N3 C3 C4 124.2(12) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(14) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 117.6(13) . . ?
C4 C5 C8 129.7(15) . . ?
C6 C5 C8 112.6(15) . . ?
C5 C6 H6 117.9 . . ?
C5 C6 C7 124.3(12) . . ?
C7 C6 H6 117.9 . . ?
C6 C7 H7 125.4 . . ?
N3 C7 C6 109.3(12) . . ?
N3 C7 H7 125.4 . . ?
C9 C8 C5 171.8(17) . . ?
C8 C9 C10 169.1(18) . . ?
C9 C10 C19 122.5(15) . . ?
C11 C10 C9 121.0(14) . . ?
C11 C10 C19 116.5(12) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(14) . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 122.4(13) . . ?
C13 C12 C17 117.1(9) . . ?
C17 C12 C11 120.5(13) . . ?
C12 C13 H13 118.3 . . ?
C12 C13 C14 123.4(10) . . ?
C14 C13 H13 118.3 . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 118.0(13) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 C16 122.5(11) . . ?
C14 C15 O1 122.2(14) . . ?
O1 C15 C16 115.2(10) . . ?
C15 C16 C17 118.9(9) . . ?
C15 C16 C20 119.5(9) . . ?
C17 C16 C20 121.2(10) . . ?
C12 C17 C16 120.0(11) . . ?
C12 C17 C18 118.0(10) . . ?
C18 C17 C16 122.0(10) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.4(11) . . ?
C19 C18 H18 120.8 . . ?
C10 C19 H19 117.4 . . ?
C18 C19 C10 125.1(13) . . ?
C18 C19 H19 117.4 . . ?
C21 C20 C16 122.4(9) . . ?
C21 C20 C29 119.2(10) . . ?
C29 C20 C16 118.1(12) . . ?
C20 C21 C22 121.5(11) . . ?
C20 C21 O3 115.4(10) . . ?
O3 C21 C22 123.1(12) . . ?
C21 C22 H22 118.3 . . ?
C23 C22 C21 123.4(12) . . ?
C23 C22 H22 118.3 . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118.1(11) . . ?
C24 C23 H23 120.9 . . ?
C23 C24 C25 120.8(11) . . ?
C23 C24 C29 119.6(10) . . ?
C25 C24 C29 119.4(12) . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118.1(10) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 C30 119.1(13) . . ?
C27 C26 C25 120.5(10) . . ?
C27 C26 C30 120.2(13) . . ?
C26 C27 H27 117.4 . . ?
C28 C27 C26 125.3(12) . . ?
C28 C27 H27 117.4 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.6(12) . . ?
C29 C28 H28 120.7 . . ?
C20 C29 C24 117.3(11) . . ?
C20 C29 C28 124.6(11) . . ?
C24 C29 C28 118.0(10) . . ?
C31 C30 C26 170.9(17) . . ?
C30 C31 C32 172.3(15) . . ?
C33 C32 C31 127.5(11) . . ?
C33 C32 C36 113.1(9) . . ?
C36 C32 C31 119.3(11) . . ?
C32 C33 H33 117.0 . . ?
C34 C33 C32 126.1(10) . . ?
C34 C33 H33 117.0 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 N5 118.6(10) . . ?
N5 C34 H34 120.7 . . ?
C36 C35 H35 119.3 . . ?
N5 C35 H35 119.3 . . ?
N5 C35 C36 121.3(9) . . ?
C32 C36 H36 119.7 . . ?
C35 C36 C32 120.6(10) . . ?
C35 C36 H36 119.7 . . ?
C38 C37 H37 117.5 . . ?
C38 C37 N4 124.9(10) . . ?
N4 C37 H37 117.5 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(11) . . ?
C39 C38 H38 120.4 . . ?
C40 C39 C38 116.3(10) . . ?
C42 C39 C38 119.3(11) . . ?
C42 C39 C40 124.3(10) . . ?
C39 C40 H40 121.6 . . ?
C41 C40 C39 116.9(9) . . ?
C41 C40 H40 121.6 . . ?
C40 C41 H41 115.2 . . ?
N4 C41 C40 129.6(10) . . ?
N4 C41 H41 115.2 . . ?
C43 C42 C39 179.2(13) . . ?
C42 C43 C44 173.2(13) . . ?
C45 C44 C43 123.5(13) . . ?
C45 C44 C53 122.1(10) . . ?
C53 C44 C43 114.3(13) . . ?
C44 C45 H45 117.4 . . ?
C44 C45 C46 125.2(12) . . ?
C46 C45 H45 117.4 . . ?
C45 C46 C51 116.6(11) . . ?
C47 C46 C45 125.4(11) . . ?
C47 C46 C51 117.9(10) . . ?
C46 C47 H47 118.4 . . ?
C46 C47 C48 123.3(10) . . ?
C48 C47 H47 118.4 . . ?
C47 C48 H48 122.2 . . ?
C47 C48 C49 115.7(10) . . ?
C49 C48 H48 122.2 . . ?
C50 C49 C48 124.1(10) . . ?
C50 C49 O5 117.8(12) . . ?
O5 C49 C48 118.1(12) . . ?
C49 C50 C51 116.8(11) . . ?
C49 C50 C54 121.1(11) . . ?
C51 C50 C54 122.1(11) . . ?
C46 C51 C52 118.3(10) . . ?
C50 C51 C46 122.3(11) . . ?
C50 C51 C52 119.2(11) . . ?
C51 C52 H52 119.0 . . ?
C53 C52 C51 122.0(11) . . ?
C53 C52 H52 119.0 . . ?
C44 C53 H53 122.2 . . ?
C52 C53 C44 115.5(12) . . ?
C52 C53 H53 122.2 . . ?
C50 C54 C63 121.0(11) . . ?
C55 C54 C50 122.8(10) . . ?
C55 C54 C63 116.1(12) . . ?
C54 C55 C56 125.9(11) . . ?
C54 C55 O7 117.3(12) . . ?
C56 C55 O7 115.5(14) . . ?
C55 C56 H56 122.0 . . ?
C55 C56 C57 116.0(12) . . ?
C57 C56 H56 122.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0(14) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C59 119.9(16) . . ?
C57 C58 C63 122.2(13) . . ?
C63 C58 C59 117.9(13) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 C58 121.7(13) . . ?
C60 C59 H59 119.1 . . ?
C59 C60 C61 118.6(12) . . ?
C59 C60 C64 121.3(14) . . ?
C61 C60 C64 120.1(14) . . ?
C60 C61 H61 119.2 . . ?
C62 C61 C60 121.6(14) . . ?
C62 C61 H61 119.2 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.8(13) . . ?
C63 C62 H62 119.6 . . ?
C58 C63 C54 119.1(12) . . ?
C58 C63 C62 119.2(11) . . ?
C62 C63 C54 121.6(12) . . ?
C65 C64 C60 171.5(16) . . ?
C64 C65 C66 177.3(12) . . ?
C65 C66 C70 124.5(14) . . ?
C67 C66 C65 118.5(13) . . ?
C67 C66 C70 117.0(10) . . ?
C66 C67 H67 120.9 . . ?
C68 C67 C66 118.2(11) . . ?
C68 C67 H67 120.9 . . ?
C67 C68 H68 117.7 . . ?
N6 C68 C67 124.5(12) . . ?
N6 C68 H68 117.7 . . ?
C70 C69 H69 118.1 . . ?
C70 C69 N6 123.9(11) . . ?
N6 C69 H69 118.1 . . ?
C66 C70 H70 120.6 . . ?
C69 C70 C66 118.9(12) . . ?
C69 C70 H70 120.6 . . ?
H71A C71 H71B 108.1 . . ?
O1 C71 H71A 109.6 . . ?
O1 C71 H71B 109.6 . . ?
O1 C71 O2 110(2) . . ?
O2 C71 H71A 109.6 . . ?
O2 C71 H71B 109.6 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O2 C72 H72A 109.5 . . ?
O2 C72 H72B 109.5 . . ?
O2 C72 H72C 109.5 . . ?
H73A C73 H73B 107.7 . . ?
O3 C73 H73A 108.8 . . ?
O3 C73 H73B 108.8 . . ?
O4 C73 H73A 108.8 . . ?
O4 C73 H73B 108.8 . . ?
O4 C73 O3 113.6(10) . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O4 C74 H74A 109.5 . . ?
O4 C74 H74B 109.5 . . ?
O4 C74 H74C 109.5 . . ?
H75A C75 H75B 105.3 . . ?
H75C C75 H75D 111.4 . . ?
O5 C75 H75A 103.5 . . ?
O5 C75 H75B 103.5 . . ?
O5 C75 H75C 114.2 . . ?
O5 C75 H75D 114.2 . . ?
O6A C75 H75A 103.5 . . ?
O6A C75 H75B 103.5 . . ?
O6A C75 O5 134.8(18) . . ?
O6B C75 H75C 114.2 . . ?
O6B C75 H75D 114.2 . . ?
O6B C75 O5 86.8(18) . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
H76D C76 H76E 109.5 . . ?
H76D C76 H76F 109.5 . . ?
H76E C76 H76F 109.5 . . ?
O6A C76 H76A 109.5 . . ?
O6A C76 H76B 109.5 . . ?
O6A C76 H76C 109.5 . . ?
O6B C76 H76D 109.5 . . ?
O6B C76 H76E 109.5 . . ?
O6B C76 H76F 109.5 . . ?
H77A C77 H77B 109.4 . . ?
H77C C77 H77D 105.8 . . ?
O8A C77 H77A 111.7 . . ?
O8A C77 H77B 111.7 . . ?
O7 C77 H77A 111.7 . . ?
O7 C77 H77B 111.7 . . ?
O7 C77 H77C 104.8 . . ?
O7 C77 H77D 104.8 . . ?
O7 C77 O8A 101(2) . . ?
O8B C77 H77C 104.8 . . ?
O8B C77 H77D 104.8 . . ?
O8B C77 O7 129.7(17) . . ?
H78A C78A H78B 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
O8A C78A H78A 109.5 . . ?
O8A C78A H78B 109.5 . . ?
O8A C78A H78C 109.5 . . ?
C77 O8A C78A 116(3) . . ?
N1 Fe1 N2 177.0(4) . . ?
N1 Fe1 N3 92.4(5) . . ?
N1 Fe1 N4 90.0(4) . . ?
N1 Fe1 N5 90.7(4) . 3_546 ?
N1 Fe1 N6 89.5(4) . 3_454 ?
N2 Fe1 N3 90.6(4) . . ?
N2 Fe1 N4 87.0(4) . . ?
N2 Fe1 N5 89.0(4) . 3_546 ?
N2 Fe1 N6 90.7(4) . 3_454 ?
N4 Fe1 N3 176.4(4) . . ?
N4 Fe1 N6 91.3(3) . 3_454 ?
N5 Fe1 N3 89.8(4) 3_546 . ?
N5 Fe1 N4 87.5(3) 3_546 . ?
N5 Fe1 N6 178.8(4) 3_546 3_454 ?
N6 Fe1 N3 91.4(4) 3_454 . ?
C1 N1 Fe1 168.9(11) . . ?
C2 N2 Fe1 172.3(9) . . ?
C3 N3 C7 123.7(10) . . ?
C3 N3 Fe1 124.1(9) . . ?
C7 N3 Fe1 111.7(9) . . ?
C37 N4 Fe1 121.8(7) . . ?
C41 N4 C37 112.7(9) . . ?
C41 N4 Fe1 124.7(7) . . ?
C34 N5 Fe1 117.6(7) . 3_454 ?
C35 N5 C34 119.7(8) . . ?
C35 N5 Fe1 122.6(6) . 3_454 ?
C68 N6 C69 117.4(9) . . ?
C68 N6 Fe1 118.5(9) . 3_546 ?
C69 N6 Fe1 123.7(7) . 3_546 ?
C15 O1 C71 120.1(11) . . ?
C71 O2 C72 117(2) . . ?
C21 O3 C73 120.6(9) . . ?
C73 O4 C74 111.3(12) . . ?
C49 O5 C75 116.5(11) . . ?
C77 O7 C55 117.8(10) . . ?
C75 O6A C76 105.4(17) . . ?
C76 O6B C75 95(2) . . ?
H78D C78B H78E 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
O8B C78B H78D 109.5 . . ?
O8B C78B H78E 109.5 . . ?
O8B C78B H78F 109.5 . . ?
C77 O8B C78B 114(3) . . ?
C1 B1 H1A 109.5 . . ?
C1 B1 H1B 109.5 . . ?
C1 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 674.4 electrons were found in a volume of 3099.1Å^3 in 1-CH³CN-160K void. This is consistent with the presence of 7.5[CH3CN ] per formula unit which account for 660.0 electrons.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.402 -0.187 1549.0 333.7 ?
2 0.500 0.902 -0.657 1549.0 333.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1CH3OH_100K
_database_code_depnum_ccdc_archive 'CCDC 1942452'
loop_
_audit_author_name
_audit_author_address
'Xiao-Peng Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-11-15 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;
_audit_creation_date             2019-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H62 B2 Fe N6 O8'
_chemical_formula_sum            'C78 H62 B2 Fe N6 O8'
_chemical_formula_weight         1288.80
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   31.8352(13)
_cell_length_b                   16.6477(6)
_cell_length_c                   17.9355(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.495(2)
_cell_angle_gamma                90
_cell_volume                     9160.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.95
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1305 before and 0.0948 after correction. The Ratio of minimum to maximum transmission is 0.8385. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.935
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1474
_diffrn_reflns_av_unetI/netI     0.1306
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28991
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        59.083
_diffrn_reflns_theta_max         59.083
_diffrn_reflns_theta_min         2.881
_diffrn_ambient_temperature      99.72
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_source            'Incoatc Ius 3.0 '
_diffrn_source_type              Microfocus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    0.861
_reflns_Friedel_fraction_max     0.861
_reflns_number_gt                6955
_reflns_number_total             12303
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 2015 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(8)
_refine_ls_extinction_coef       0.00016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         12303
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0712
_refine_ls_restrained_S_all      0.933
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1105P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.2000
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 O5-C75
 1.45 with sigma of 0.02
 C75-O6
 1.45 with sigma of 0.02
 O6-C76
 1.45 with sigma of 0.02
3. Rigid bond restraints
 O8, C77
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, C74
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, C75
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, C76
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C76) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C73(H73A,H73B), C75(H75A,H75B), C77(H77A,H77B)
5.b Me refined with riding coordinates:
 C74(H74A,H74B,H74C), C76(H76A,H76B,H76C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C13(H13), C14(H14), C18(H18),
 C19(H19), C22(H22), C23(H23), C25(H25), C27(H27), C28(H28), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C45(H45),
 C47(H47), C48(H48), C52(H52), C53(H53), C56(H56), C57(H57), C59(H59), C61(H61),
  C62(H62), C67(H67), C68(H68), C69(H69), C70(H70)
5.d Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C78(H78A,H78B,H78C), B1(H1A,H1B,H1C), B2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.26455(5) 0.44495(8) 0.73526(7) 0.0653(4) Uani 1 1 d . . . . .
O1 O 0.72465(19) 0.1140(3) 0.9723(3) 0.0620(15) Uani 1 1 d . . . . .
O2 O 0.7730(2) 0.2200(3) 1.0227(4) 0.0721(17) Uani 1 1 d . . . . .
O3 O 0.6233(2) -0.0305(4) 0.8596(4) 0.103(3) Uani 1 1 d . . . . .
O4 O 0.5971(5) -0.1486(8) 0.8005(8) 0.171(4) Uani 1 1 d . U . . .
O5 O -0.1363(2) 0.9869(6) 0.5264(4) 0.102(2) Uani 1 1 d D . . . .
O6 O -0.1185(5) 1.1288(8) 0.5466(8) 0.178(5) Uani 1 1 d D U . . .
O7 O -0.1464(3) 0.7476(6) 0.5851(4) 0.119(3) Uani 1 1 d . . . . .
O8 O -0.1640(5) 0.6164(9) 0.5953(7) 0.181(7) Uani 1 1 d . U . . .
N1 N 0.2960(3) 0.5499(5) 0.7496(4) 0.066(2) Uani 1 1 d . . . . .
N2 N 0.2342(3) 0.3408(5) 0.7218(4) 0.083(3) Uani 1 1 d . . . . .
N3 N 0.3208(3) 0.3850(4) 0.7537(4) 0.064(2) Uani 1 1 d . . . . .
N4 N 0.2074(3) 0.5048(5) 0.7185(4) 0.080(2) Uani 1 1 d . . . . .
N5 N 0.7590(3) -0.0506(5) 1.6204(4) 0.075(2) Uani 1 1 d . . . . .
N6 N -0.2276(3) 0.9455(5) -0.1477(4) 0.077(2) Uani 1 1 d . . . . .
C1 C 0.3077(3) 0.6137(6) 0.7647(5) 0.071(3) Uani 1 1 d . . . . .
C2 C 0.2171(4) 0.2770(7) 0.7032(5) 0.089(3) Uani 1 1 d . . . . .
C3 C 0.3554(3) 0.4088(5) 0.7228(5) 0.067(2) Uani 1 1 d . . . . .
H3 H 0.350931 0.452246 0.687259 0.081 Uiso 1 1 calc R . . . .
C4 C 0.3945(3) 0.3717(5) 0.7422(6) 0.080(3) Uani 1 1 d . . . . .
H4 H 0.417002 0.392018 0.721813 0.096 Uiso 1 1 calc R . . . .
C5 C 0.4030(3) 0.3072(6) 0.7893(8) 0.101(4) Uani 1 1 d . . . . .
C6 C 0.3710(4) 0.2805(6) 0.8172(7) 0.097(4) Uani 1 1 d . . . . .
H6 H 0.375721 0.234304 0.849466 0.116 Uiso 1 1 calc R . . . .
C7 C 0.3300(3) 0.3195(5) 0.7999(5) 0.075(3) Uani 1 1 d . . . . .
H7 H 0.308026 0.298926 0.821666 0.090 Uiso 1 1 calc R . . . .
C8 C 0.4443(4) 0.2698(6) 0.8096(8) 0.115(5) Uani 1 1 d . . . . .
C9 C 0.4816(4) 0.2426(7) 0.8345(10) 0.146(6) Uani 1 1 d . . . . .
C10 C 0.5228(4) 0.2079(8) 0.8602(9) 0.128(5) Uani 1 1 d . . . . .
C11 C 0.5588(3) 0.2491(6) 0.8564(7) 0.098(4) Uani 1 1 d . . . . .
H11 H 0.555365 0.300360 0.832289 0.118 Uiso 1 1 calc R . . . .
C12 C 0.6027(3) 0.2178(6) 0.8879(6) 0.088(3) Uani 1 1 d . . . . .
C13 C 0.6395(3) 0.2616(5) 0.8871(5) 0.076(3) Uani 1 1 d . . . . .
H13 H 0.636437 0.314247 0.865799 0.091 Uiso 1 1 calc R . . . .
C14 C 0.6801(3) 0.2300(5) 0.9167(5) 0.064(2) Uani 1 1 d . . . . .
H14 H 0.705194 0.261485 0.918197 0.076 Uiso 1 1 calc R . . . .
C15 C 0.6848(3) 0.1505(4) 0.9449(5) 0.058(2) Uani 1 1 d . . . . .
C16 C 0.6491(3) 0.1051(5) 0.9488(5) 0.062(2) Uani 1 1 d . . . . .
C17 C 0.6073(3) 0.1392(5) 0.9209(7) 0.088(3) Uani 1 1 d . . . . .
C18 C 0.5677(4) 0.0985(7) 0.9249(8) 0.124(5) Uani 1 1 d . . . . .
H18 H 0.570376 0.047902 0.950193 0.149 Uiso 1 1 calc R . . . .
C19 C 0.5281(4) 0.1278(7) 0.8955(9) 0.136(5) Uani 1 1 d . U . . .
H19 H 0.503180 0.096999 0.897128 0.164 Uiso 1 1 calc R . . . .
C20 C 0.6546(3) 0.0218(5) 0.9816(5) 0.065(2) Uani 1 1 d . . . . .
C21 C 0.6391(3) -0.0442(6) 0.9369(5) 0.078(3) Uani 1 1 d . . . . .
C22 C 0.6402(3) -0.1216(6) 0.9686(6) 0.075(3) Uani 1 1 d . . . . .
H22 H 0.630063 -0.166441 0.935908 0.090 Uiso 1 1 calc R . . . .
C23 C 0.6560(3) -0.1321(5) 1.0465(6) 0.072(3) Uani 1 1 d . . . . .
H23 H 0.655113 -0.183928 1.068134 0.086 Uiso 1 1 calc R . . . .
C24 C 0.6733(3) -0.0681(5) 1.0949(5) 0.066(2) Uani 1 1 d . . . . .
C25 C 0.6898(3) -0.0778(6) 1.1762(5) 0.077(3) Uani 1 1 d . . . . .
H25 H 0.690184 -0.129983 1.197763 0.092 Uiso 1 1 calc R . . . .
C26 C 0.7051(4) -0.0142(6) 1.2246(5) 0.073(3) Uani 1 1 d . . . . .
C27 C 0.7026(3) 0.0650(5) 1.1916(6) 0.074(3) Uani 1 1 d . . . . .
H27 H 0.712714 0.110010 1.224009 0.089 Uiso 1 1 calc R . . . .
C28 C 0.6858(3) 0.0757(5) 1.1143(5) 0.069(3) Uani 1 1 d . . . . .
H28 H 0.684239 0.128556 1.093887 0.083 Uiso 1 1 calc R . . . .
C29 C 0.6708(3) 0.0116(5) 1.0636(5) 0.062(2) Uani 1 1 d . . . . .
C30 C 0.7212(4) -0.0256(5) 1.3070(6) 0.080(3) Uani 1 1 d . . . . .
C31 C 0.7321(4) -0.0335(6) 1.3742(6) 0.093(4) Uani 1 1 d . . . . .
C32 C 0.7437(4) -0.0389(6) 1.4560(6) 0.089(3) Uani 1 1 d . . . . .
C33 C 0.7484(4) 0.0247(7) 1.5007(6) 0.087(3) Uani 1 1 d . . . . .
H33 H 0.746420 0.076485 1.477764 0.105 Uiso 1 1 calc R . . . .
C34 C 0.7567(4) 0.0184(8) 1.5840(6) 0.102(4) Uani 1 1 d . . . . .
H34 H 0.760605 0.066472 1.613645 0.123 Uiso 1 1 calc R . . . .
C35 C 0.7585(7) -0.1157(7) 1.5738(7) 0.159(8) Uani 1 1 d . . . . .
H35 H 0.762389 -0.167408 1.597040 0.191 Uiso 1 1 calc R . . . .
C36 C 0.7527(7) -0.1106(7) 1.4981(7) 0.157(8) Uani 1 1 d . . . . .
H36 H 0.754868 -0.158527 1.470561 0.188 Uiso 1 1 calc R . . . .
C37 C 0.2025(4) 0.5692(5) 0.7600(5) 0.078(3) Uani 1 1 d . . . . .
H37 H 0.226064 0.584340 0.802567 0.094 Uiso 1 1 calc R . . . .
C38 C 0.1643(4) 0.6157(6) 0.7440(5) 0.087(3) Uani 1 1 d . . . . .
H38 H 0.161725 0.659904 0.775957 0.105 Uiso 1 1 calc R . . . .
C39 C 0.1316(4) 0.5962(7) 0.6826(6) 0.087(3) Uani 1 1 d . . . . .
C40 C 0.1362(5) 0.5273(8) 0.6379(6) 0.117(4) Uani 1 1 d . U . . .
H40 H 0.113133 0.510481 0.595332 0.140 Uiso 1 1 calc R . . . .
C41 C 0.1739(4) 0.4874(8) 0.6577(7) 0.107(4) Uani 1 1 d . U . . .
H41 H 0.177245 0.443251 0.626148 0.128 Uiso 1 1 calc R . . . .
C42 C 0.0932(5) 0.6458(9) 0.6650(6) 0.109(4) Uani 1 1 d . . . . .
C43 C 0.0592(5) 0.6864(10) 0.6473(6) 0.107(4) Uani 1 1 d . . . . .
C44 C 0.0190(4) 0.7312(8) 0.6214(6) 0.091(3) Uani 1 1 d . . . . .
C45 C 0.0179(4) 0.8104(8) 0.6377(6) 0.093(4) Uani 1 1 d . . . . .
H45 H 0.043559 0.835658 0.668120 0.112 Uiso 1 1 calc R . . . .
C46 C -0.0211(4) 0.8572(7) 0.6101(6) 0.092(4) Uani 1 1 d . . . . .
C47 C -0.0224(4) 0.9409(8) 0.6297(7) 0.112(4) Uani 1 1 d . . . . .
H47 H 0.002295 0.965657 0.663544 0.135 Uiso 1 1 calc R . . . .
C48 C -0.0602(4) 0.9853(8) 0.5986(7) 0.110(4) Uani 1 1 d . . . . .
H48 H -0.060613 1.041440 0.607924 0.132 Uiso 1 1 calc R . . . .
C49 C -0.0983(4) 0.9457(9) 0.5523(6) 0.099(4) Uani 1 1 d . . . . .
C50 C -0.0977(4) 0.8664(8) 0.5354(5) 0.091(4) Uani 1 1 d . . . . .
C51 C -0.0595(3) 0.8180(7) 0.5637(5) 0.084(3) Uani 1 1 d . . . . .
C52 C -0.0566(4) 0.7358(8) 0.5466(6) 0.088(3) Uani 1 1 d . . . . .
H52 H -0.081230 0.709865 0.513801 0.106 Uiso 1 1 calc R . . . .
C53 C -0.0197(5) 0.6927(9) 0.5756(6) 0.104(4) Uani 1 1 d . . . . .
H53 H -0.019455 0.636706 0.565572 0.125 Uiso 1 1 calc R . . . .
C54 C -0.1370(4) 0.8271(7) 0.4818(6) 0.091(3) Uani 1 1 d . . . . .
C55 C -0.1583(4) 0.7641(8) 0.5063(6) 0.103(4) Uani 1 1 d . . . . .
C56 C -0.1941(4) 0.7273(9) 0.4562(6) 0.120(5) Uani 1 1 d . . . . .
H56 H -0.209501 0.687191 0.475813 0.144 Uiso 1 1 calc R . . . .
C57 C -0.2074(4) 0.7466(8) 0.3811(6) 0.101(4) Uani 1 1 d . . . . .
H57 H -0.229926 0.716258 0.347392 0.121 Uiso 1 1 calc R . . . .
C58 C -0.1879(4) 0.8130(6) 0.3508(5) 0.079(3) Uani 1 1 d . . . . .
C59 C -0.2016(3) 0.8363(6) 0.2745(5) 0.075(3) Uani 1 1 d . . . . .
H59 H -0.226031 0.810334 0.241034 0.090 Uiso 1 1 calc R . . . .
C60 C -0.1808(4) 0.8959(6) 0.2459(5) 0.075(3) Uani 1 1 d . . . . .
C61 C -0.1425(3) 0.9311(7) 0.2931(5) 0.089(3) Uani 1 1 d . . . . .
H61 H -0.126464 0.969413 0.272571 0.106 Uiso 1 1 calc R . . . .
C62 C -0.1291(3) 0.9085(6) 0.3696(5) 0.083(3) Uani 1 1 d . . . . .
H62 H -0.104247 0.934024 0.402140 0.100 Uiso 1 1 calc R . . . .
C63 C -0.1503(3) 0.8500(7) 0.4015(5) 0.079(3) Uani 1 1 d . . . . .
C64 C -0.1946(3) 0.9178(5) 0.1633(5) 0.074(3) Uani 1 1 d . . . . .
C65 C -0.2031(3) 0.9295(5) 0.0966(5) 0.064(2) Uani 1 1 d . . . . .
C66 C -0.2117(3) 0.9375(5) 0.0133(5) 0.067(2) Uani 1 1 d . . . . .
C67 C -0.2517(3) 0.9120(5) -0.0359(5) 0.071(3) Uani 1 1 d . . . . .
H67 H -0.274177 0.892247 -0.015156 0.086 Uiso 1 1 calc R . . . .
C68 C -0.2574(3) 0.9162(5) -0.1131(5) 0.065(2) Uani 1 1 d . . . . .
H68 H -0.284220 0.897235 -0.145576 0.079 Uiso 1 1 calc R . . . .
C69 C -0.1882(3) 0.9672(5) -0.0984(5) 0.071(3) Uani 1 1 d . . . . .
H69 H -0.165619 0.984547 -0.120116 0.085 Uiso 1 1 calc R . . . .
C70 C -0.1801(3) 0.9648(5) -0.0195(4) 0.068(3) Uani 1 1 d . . . . .
H70 H -0.152733 0.981956 0.012390 0.082 Uiso 1 1 calc R . . . .
C71 C 0.7625(3) 0.1597(6) 0.9697(6) 0.074(3) Uani 1 1 d . . . . .
H71A H 0.787661 0.122712 0.977673 0.089 Uiso 1 1 calc R . . . .
H71B H 0.757578 0.183273 0.917331 0.089 Uiso 1 1 calc R . . . .
C72 C 0.7878(4) 0.1927(7) 1.0997(6) 0.098(4) Uani 1 1 d . . . . .
H72A H 0.813791 0.159265 1.105284 0.148 Uiso 1 1 calc GR . . . .
H72B H 0.764834 0.161013 1.112838 0.148 Uiso 1 1 calc GR . . . .
H72C H 0.795055 0.238953 1.134655 0.148 Uiso 1 1 calc GR . . . .
C73 C 0.5907(6) -0.0809(8) 0.8211(10) 0.179(10) Uani 1 1 d . . . . .
H73A H 0.570391 -0.086384 0.853984 0.215 Uiso 1 1 calc R . . . .
H73B H 0.574621 -0.051910 0.773867 0.215 Uiso 1 1 calc R . . . .
C74 C 0.6236(8) -0.162(2) 0.7574(18) 0.30(2) Uani 1 1 d . U . . .
H74A H 0.624320 -0.220122 0.747158 0.456 Uiso 1 1 calc R . . . .
H74B H 0.613419 -0.133381 0.708349 0.456 Uiso 1 1 calc R . . . .
H74C H 0.652954 -0.143948 0.784475 0.456 Uiso 1 1 calc R . . . .
C75 C -0.1341(6) 1.0639(9) 0.5040(12) 0.181(9) Uani 1 1 d D U . . .
H75A H -0.117847 1.061637 0.464045 0.218 Uiso 1 1 calc R . . . .
H75B H -0.164448 1.078094 0.476115 0.218 Uiso 1 1 calc R . . . .
C76 C -0.1481(7) 1.1326(17) 0.5923(10) 0.216(10) Uani 1 1 d D U . . .
H76A H -0.140801 1.178408 0.627690 0.323 Uiso 1 1 calc R . . . .
H76B H -0.177726 1.139062 0.558812 0.323 Uiso 1 1 calc R . . . .
H76C H -0.146323 1.082867 0.622238 0.323 Uiso 1 1 calc R . . . .
C77 C -0.1708(6) 0.6899(14) 0.6131(9) 0.163(7) Uani 1 1 d . U . . .
H77A H -0.163732 0.694588 0.670105 0.196 Uiso 1 1 calc R . . . .
H77B H -0.202170 0.702254 0.592178 0.196 Uiso 1 1 calc R . . . .
C78 C -0.1206(6) 0.5821(12) 0.6351(11) 0.217(12) Uani 1 1 d . . . . .
H78A H -0.099101 0.599246 0.608135 0.325 Uiso 1 1 calc GR . . . .
H78B H -0.122444 0.523343 0.634532 0.325 Uiso 1 1 calc GR . . . .
H78C H -0.111722 0.601145 0.688708 0.325 Uiso 1 1 calc GR . . . .
B1 B 0.3222(5) 0.7018(7) 0.7870(8) 0.102(5) Uani 1 1 d . . . . .
H1A H 0.325055 0.730628 0.740973 0.153 Uiso 1 1 calc GR . . . .
H1B H 0.350274 0.701671 0.826269 0.153 Uiso 1 1 calc GR . . . .
H1C H 0.300283 0.728561 0.807727 0.153 Uiso 1 1 calc GR . . . .
B2 B 0.1986(6) 0.1929(9) 0.6732(10) 0.133(7) Uani 1 1 d . . . . .
H2A H 0.216247 0.169481 0.641677 0.200 Uiso 1 1 calc GR . . . .
H2B H 0.168380 0.198715 0.641821 0.200 Uiso 1 1 calc GR . . . .
H2C H 0.199362 0.157723 0.717386 0.200 Uiso 1 1 calc GR . . . .


_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 N1 1.996(8) . ?
Fe1 N2 1.968(9) . ?
Fe1 N3 2.000(7) . ?
Fe1 N4 2.025(9) . ?
Fe1 N5 2.021(7) 3_454 ?
Fe1 N6 2.047(8) 3_546 ?
O1 C15 1.373(9) . ?
O1 C71 1.437(10) . ?
O2 C71 1.361(10) . ?
O2 C72 1.410(11) . ?
O3 C21 1.361(10) . ?
O3 C73 1.370(13) . ?
O4 C73 1.220(17) . ?
O4 C74 1.31(2) . ?
O5 C49 1.358(14) . ?
O5 C75 1.351(15) . ?
O6 C75 1.341(16) . ?
O6 C76 1.404(17) . ?
O7 C55 1.389(11) . ?
O7 C77 1.409(16) . ?
O8 C77 1.30(3) . ?
O8 C78 1.49(2) . ?
N1 C1 1.133(10) . ?
N2 C2 1.200(12) . ?
N3 C3 1.413(12) . ?
N3 C7 1.354(10) . ?
N4 C37 1.338(11) . ?
N4 C41 1.338(13) . ?
N5 C34 1.314(14) . ?
N5 C35 1.365(13) . ?
N6 C68 1.355(11) . ?
N6 C69 1.374(11) . ?
C1 B1 1.558(16) . ?
C2 B2 1.557(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.349(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.348(14) . ?
C5 C6 1.327(17) . ?
C5 C8 1.411(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.418(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.237(14) . ?
C9 C10 1.393(15) . ?
C10 C11 1.354(14) . ?
C10 C19 1.467(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.455(13) . ?
C12 C13 1.384(13) . ?
C12 C17 1.426(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.410(11) . ?
C15 C16 1.384(11) . ?
C16 C17 1.407(12) . ?
C16 C20 1.499(11) . ?
C17 C18 1.451(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.324(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(13) . ?
C20 C29 1.434(12) . ?
C21 C22 1.406(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(12) . ?
C24 C25 1.420(12) . ?
C24 C29 1.435(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.373(13) . ?
C26 C27 1.440(12) . ?
C26 C30 1.441(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.357(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.400(12) . ?
C30 C31 1.168(12) . ?
C31 C32 1.418(14) . ?
C32 C33 1.311(14) . ?
C32 C36 1.401(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.450(14) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.325(15) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.405(14) . ?
C38 H38 0.9500 . ?
C38 C39 1.337(13) . ?
C39 C40 1.429(16) . ?
C39 C42 1.439(19) . ?
C40 H40 0.9500 . ?
C40 C41 1.335(16) . ?
C41 H41 0.9500 . ?
C42 C43 1.243(19) . ?
C43 C44 1.45(2) . ?
C44 C45 1.352(16) . ?
C44 C53 1.437(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.439(16) . ?
C46 C47 1.440(18) . ?
C46 C51 1.438(13) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.436(15) . ?
C49 C50 1.355(17) . ?
C50 C51 1.434(16) . ?
C50 C54 1.507(14) . ?
C51 C52 1.411(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.356(16) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(14) . ?
C54 C63 1.441(13) . ?
C55 C56 1.391(15) . ?
C56 H56 0.9500 . ?
C56 C57 1.339(14) . ?
C57 H57 0.9500 . ?
C57 C58 1.444(15) . ?
C58 C59 1.375(12) . ?
C58 C63 1.434(13) . ?
C59 H59 0.9500 . ?
C59 C60 1.368(14) . ?
C60 C61 1.412(14) . ?
C60 C64 1.474(12) . ?
C61 H61 0.9500 . ?
C61 C62 1.376(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.391(13) . ?
C64 C65 1.169(11) . ?
C65 C66 1.452(11) . ?
C66 C67 1.405(12) . ?
C66 C70 1.371(13) . ?
C67 H67 0.9500 . ?
C67 C68 1.350(12) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.371(11) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
B1 H1A 0.9800 . ?
B1 H1B 0.9800 . ?
B1 H1C 0.9800 . ?
B2 H2A 0.9800 . ?
B2 H2B 0.9800 . ?
B2 H2C 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
N1 Fe1 N3 91.1(3) . . ?
N1 Fe1 N4 89.3(3) . . ?
N1 Fe1 N5 90.2(3) . 3_454 ?
N1 Fe1 N6 86.8(3) . 3_546 ?
N2 Fe1 N1 179.3(4) . . ?
N2 Fe1 N3 88.3(3) . . ?
N2 Fe1 N4 91.3(4) . . ?
N2 Fe1 N5 90.1(3) . 3_454 ?
N2 Fe1 N6 92.9(3) . 3_546 ?
N3 Fe1 N4 178.9(3) . . ?
N3 Fe1 N5 91.0(3) . 3_454 ?
N3 Fe1 N6 88.5(3) . 3_546 ?
N4 Fe1 N5 90.0(3) . 3_454 ?
N4 Fe1 N6 90.5(3) . 3_546 ?
N5 Fe1 N6 176.9(4) 3_454 3_546 ?
C15 O1 C71 117.2(6) . . ?
C71 O2 C72 113.8(7) . . ?
C21 O3 C73 115.8(10) . . ?
C73 O4 C74 122(2) . . ?
C49 O5 C75 118.1(11) . . ?
C75 O6 C76 99.5(17) . . ?
C55 O7 C77 118.1(10) . . ?
C77 O8 C78 116.1(16) . . ?
C1 N1 Fe1 166.4(9) . . ?
C2 N2 Fe1 170.2(8) . . ?
C3 N3 Fe1 123.5(5) . . ?
C7 N3 Fe1 122.6(7) . . ?
C7 N3 C3 113.8(8) . . ?
C37 N4 Fe1 123.1(7) . . ?
C41 N4 Fe1 120.2(7) . . ?
C41 N4 C37 116.2(10) . . ?
C34 N5 Fe1 121.1(7) . 3_546 ?
C34 N5 C35 113.6(9) . . ?
C35 N5 Fe1 125.3(7) . 3_546 ?
C68 N6 Fe1 123.9(6) . 3_454 ?
C68 N6 C69 115.5(8) . . ?
C69 N6 Fe1 120.1(7) . 3_454 ?
N1 C1 B1 177.7(12) . . ?
N2 C2 B2 173.6(14) . . ?
N3 C3 H3 118.9 . . ?
C4 C3 N3 122.1(8) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 118.5 . . ?
C3 C4 C5 123.0(11) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C8 122.1(12) . . ?
C6 C5 C4 117.1(10) . . ?
C6 C5 C8 120.7(10) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(9) . . ?
C7 C6 H6 119.3 . . ?
N3 C7 C6 122.5(10) . . ?
N3 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C9 C8 C5 172.8(16) . . ?
C8 C9 C10 176.7(17) . . ?
C9 C10 C19 120.6(11) . . ?
C11 C10 C9 120.6(10) . . ?
C11 C10 C19 118.7(10) . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.5(9) . . ?
C12 C11 H11 118.7 . . ?
C13 C12 C11 122.3(8) . . ?
C13 C12 C17 119.6(9) . . ?
C17 C12 C11 118.2(9) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(8) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(8) . . ?
C15 C14 H14 120.0 . . ?
O1 C15 C14 122.9(8) . . ?
O1 C15 C16 115.7(7) . . ?
C16 C15 C14 121.3(8) . . ?
C15 C16 C17 118.2(7) . . ?
C15 C16 C20 120.9(8) . . ?
C17 C16 C20 120.9(8) . . ?
C12 C17 C18 117.0(9) . . ?
C16 C17 C12 120.0(8) . . ?
C16 C17 C18 123.0(8) . . ?
C17 C18 H18 118.1 . . ?
C19 C18 C17 123.9(10) . . ?
C19 C18 H18 118.1 . . ?
C10 C19 H19 120.2 . . ?
C18 C19 C10 119.6(12) . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C16 121.7(8) . . ?
C21 C20 C29 118.6(8) . . ?
C29 C20 C16 119.0(8) . . ?
O3 C21 C20 116.0(8) . . ?
O3 C21 C22 121.8(9) . . ?
C20 C21 C22 122.2(8) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(9) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(8) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 122.0(8) . . ?
C23 C24 C29 119.5(8) . . ?
C25 C24 C29 118.2(8) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.2(8) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C27 118.3(8) . . ?
C25 C26 C30 121.1(8) . . ?
C27 C26 C30 120.5(9) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(9) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122.5(8) . . ?
C29 C28 H28 118.8 . . ?
C20 C29 C24 118.6(8) . . ?
C28 C29 C20 122.9(8) . . ?
C28 C29 C24 118.5(8) . . ?
C31 C30 C26 176.5(12) . . ?
C30 C31 C32 176.4(11) . . ?
C33 C32 C31 122.5(9) . . ?
C33 C32 C36 112.7(10) . . ?
C36 C32 C31 124.8(10) . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.1(10) . . ?
C34 C33 H33 119.0 . . ?
N5 C34 C33 123.1(11) . . ?
N5 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
N5 C35 H35 118.2 . . ?
C36 C35 N5 123.5(11) . . ?
C36 C35 H35 118.2 . . ?
C32 C36 H36 118.0 . . ?
C35 C36 C32 124.0(11) . . ?
C35 C36 H36 118.0 . . ?
N4 C37 H37 118.3 . . ?
N4 C37 C38 123.4(9) . . ?
C38 C37 H37 118.3 . . ?
C37 C38 H38 120.8 . . ?
C39 C38 C37 118.4(10) . . ?
C39 C38 H38 120.8 . . ?
C38 C39 C40 118.8(12) . . ?
C38 C39 C42 118.0(11) . . ?
C40 C39 C42 123.1(11) . . ?
C39 C40 H40 120.9 . . ?
C41 C40 C39 118.1(11) . . ?
C41 C40 H40 120.9 . . ?
N4 C41 H41 117.5 . . ?
C40 C41 N4 124.9(11) . . ?
C40 C41 H41 117.5 . . ?
C43 C42 C39 177.2(15) . . ?
C42 C43 C44 176.0(13) . . ?
C45 C44 C43 120.4(11) . . ?
C45 C44 C53 119.4(13) . . ?
C53 C44 C43 120.2(13) . . ?
C44 C45 H45 119.2 . . ?
C44 C45 C46 121.6(11) . . ?
C46 C45 H45 119.2 . . ?
C47 C46 C45 121.2(10) . . ?
C51 C46 C45 118.4(11) . . ?
C51 C46 C47 120.3(11) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.6(11) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.5(13) . . ?
C49 C48 H48 120.2 . . ?
O5 C49 C48 120.2(13) . . ?
O5 C49 C50 118.6(10) . . ?
C50 C49 C48 121.1(12) . . ?
C49 C50 C51 121.9(10) . . ?
C49 C50 C54 120.5(11) . . ?
C51 C50 C54 117.5(11) . . ?
C50 C51 C46 117.3(11) . . ?
C52 C51 C46 118.0(11) . . ?
C52 C51 C50 124.6(10) . . ?
C51 C52 H52 119.0 . . ?
C53 C52 C51 122.1(11) . . ?
C53 C52 H52 119.0 . . ?
C44 C53 H53 119.8 . . ?
C52 C53 C44 120.4(13) . . ?
C52 C53 H53 119.8 . . ?
C55 C54 C50 121.4(9) . . ?
C55 C54 C63 118.7(9) . . ?
C63 C54 C50 119.7(9) . . ?
O7 C55 C54 116.7(9) . . ?
O7 C55 C56 121.6(10) . . ?
C54 C55 C56 121.0(10) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 C55 121.9(11) . . ?
C57 C56 H56 119.0 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.7(10) . . ?
C58 C57 H57 119.7 . . ?
C59 C58 C57 122.4(10) . . ?
C59 C58 C63 119.9(9) . . ?
C63 C58 C57 117.4(9) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 C58 121.4(10) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 C61 120.3(9) . . ?
C59 C60 C64 120.8(9) . . ?
C61 C60 C64 118.5(10) . . ?
C60 C61 H61 120.9 . . ?
C62 C61 C60 118.1(9) . . ?
C62 C61 H61 120.9 . . ?
C61 C62 H62 118.4 . . ?
C61 C62 C63 123.1(10) . . ?
C63 C62 H62 118.4 . . ?
C58 C63 C54 119.5(9) . . ?
C62 C63 C54 123.4(9) . . ?
C62 C63 C58 117.0(8) . . ?
C65 C64 C60 173.7(10) . . ?
C64 C65 C66 175.1(9) . . ?
C67 C66 C65 120.6(9) . . ?
C70 C66 C65 120.9(8) . . ?
C70 C66 C67 118.4(8) . . ?
C66 C67 H67 120.7 . . ?
C68 C67 C66 118.7(9) . . ?
C68 C67 H67 120.7 . . ?
N6 C68 H68 117.7 . . ?
C67 C68 N6 124.6(9) . . ?
C67 C68 H68 117.7 . . ?
N6 C69 H69 118.5 . . ?
C70 C69 N6 123.0(9) . . ?
C70 C69 H69 118.5 . . ?
C66 C70 H70 120.2 . . ?
C69 C70 C66 119.7(9) . . ?
C69 C70 H70 120.2 . . ?
O1 C71 H71A 108.6 . . ?
O1 C71 H71B 108.6 . . ?
O2 C71 O1 114.8(8) . . ?
O2 C71 H71A 108.6 . . ?
O2 C71 H71B 108.6 . . ?
H71A C71 H71B 107.5 . . ?
O2 C72 H72A 109.5 . . ?
O2 C72 H72B 109.5 . . ?
O2 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O3 C73 H73A 106.4 . . ?
O3 C73 H73B 106.4 . . ?
O4 C73 O3 123.7(17) . . ?
O4 C73 H73A 106.4 . . ?
O4 C73 H73B 106.4 . . ?
H73A C73 H73B 106.5 . . ?
O4 C74 H74A 109.5 . . ?
O4 C74 H74B 109.5 . . ?
O4 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O5 C75 H75A 104.9 . . ?
O5 C75 H75B 104.9 . . ?
O6 C75 O5 129.5(17) . . ?
O6 C75 H75A 104.9 . . ?
O6 C75 H75B 104.9 . . ?
H75A C75 H75B 105.8 . . ?
O6 C76 H76A 109.5 . . ?
O6 C76 H76B 109.5 . . ?
O6 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O7 C77 H77A 108.7 . . ?
O7 C77 H77B 108.7 . . ?
O8 C77 O7 114.3(18) . . ?
O8 C77 H77A 108.7 . . ?
O8 C77 H77B 108.7 . . ?
H77A C77 H77B 107.6 . . ?
O8 C78 H78A 109.5 . . ?
O8 C78 H78B 109.5 . . ?
O8 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C1 B1 H1A 109.5 . . ?
C1 B1 H1B 109.5 . . ?
C1 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
C2 B2 H2A 109.5 . . ?
C2 B2 H2B 109.5 . . ?
C2 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 848.0 electrons were found in a volume of 3165.3Å^3 in 1-CH³OH-100K void. This is consistent with the presence of about 12[CH3OH ] per formula unit which account for 864.0 electrons.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.105 -0.728 1582.7 424.0 ?
2 0.500 0.440 -0.014 1582.7 424.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1CH3OH_160K
_database_code_depnum_ccdc_archive 'CCDC 1942453'
loop_
_audit_author_name
_audit_author_address
'Xiao-Peng Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-11-15 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;
_audit_creation_date             2019-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C156 H124 B4 Fe2 N12 O16'
_chemical_formula_sum            'C156 H124 B4 Fe2 N12 O16'
_chemical_formula_weight         2577.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.080(6)
_cell_length_b                   16.715(6)
_cell_length_c                   32.015(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.028(12)
_cell_angle_gamma                90
_cell_volume                     9299(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      50.154
_cell_measurement_theta_min      2.873
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1055 before and 0.0859 after correction.
The Ratio of minimum to maximum transmission is 0.8917.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.921
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46669
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        50.516
_diffrn_reflns_theta_max         50.516
_diffrn_reflns_theta_min         2.543
_diffrn_ambient_temperature      160.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.871
_reflns_Friedel_fraction_max     0.871
_reflns_number_gt                13167
_reflns_number_total             18288
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 4171 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.056(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1695
_refine_ls_number_reflns         18288
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0834P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1619
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 C155-C156
 2.22 with sigma of 0.01
 C155-O15
 1.55 with sigma of 0.01
 C156-O16
 1.41 with sigma of 0.01
 C155-O16
 1.35 with sigma of 0.01
 C1-N1
 1.11 with sigma of 0.01
3. Rigid bond restraints
 C1, B1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim B1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(C74) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C155) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B4) = Uanis(B2)
Uanis(B1) = Uanis(B3)
5.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C73(H73A,H73B), C75(H75A,H75B), C77(H77A,H77B), C149(H14A,
 H14B), C151(H15D,H15E), C153(H15I,H15J), C155(H15N,H15O)
5.b Me refined with riding coordinates:
 C156(H15P,H15Q,H15R)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C13(H13), C14(H14), C18(H18),
 C19(H19), C22(H22), C23(H23), C25(H25), C27(H27), C28(H28), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C45(H45),
 C47(H47), C48(H48), C52(H52), C53(H53), C56(H56), C57(H57), C59(H59), C61(H61),
  C62(H62), C67(H67), C68(H68), C69(H69), C70(H70), C79(H79), C80(H80),
 C82(H82), C83(H83), C87(H87), C89(H89), C90(H90), C94(H94), C95(H95), C98(H98),
  C99(H99), C101(H101), C103(H103), C104(H104), C109(H109), C110(H110),
 C111(H111), C112(H112), C113(H113), C114(H114), C116(H116), C117(H117),
 C121(H121), C123(H123), C124(H124), C128(H128), C129(H129), C132(H132),
 C133(H133), C135(H135), C137(H137), C138(H138), C143(H143), C144(H144),
 C145(H145), C146(H146)
5.d Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C78(H78A,H78B,
 H78C), C150(H15A,H15B,H15C), C152(H15F,H15G,H15H), C154(H15K,H15L,H15M),
 B3(H3A,H3B,H3C), B4(H4A,H4B,H4C), B2(H2A,H2B,H2C), B1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.74734(2) 1.21826(3) 0.02945(2) 0.05440(13) Uani 1 1 d . . . . .
Fe2 Fe 0.27518(2) 0.65649(2) 0.51414(2) 0.03839(10) Uani 1 1 d . . . . .
O1 O -0.02347(10) 1.01620(13) 0.11025(6) 0.0758(7) Uani 1 1 d . . . . .
O2 O -0.05433(13) 0.88215(15) 0.09227(8) 0.1072(10) Uani 1 1 d . . . . .
O3 O 0.03276(11) 1.23225(12) 0.13375(6) 0.0770(7) Uani 1 1 d . . . . .
O4 O 0.0906(2) 1.35136(18) 0.15367(10) 0.1645(15) Uani 1 1 d . . . . .
O5 O 1.00190(9) 0.68938(10) 0.37067(5) 0.0589(5) Uani 1 1 d . . . . .
O6 O 1.03829(10) 0.56609(12) 0.34661(6) 0.0766(7) Uani 1 1 d . . . . .
O7 O 1.00486(9) 0.82821(10) 0.47674(5) 0.0496(5) Uani 1 1 d . . . . .
O8 O 1.00435(10) 0.93217(11) 0.52590(6) 0.0666(6) Uani 1 1 d . . . . .
O9 O -0.46356(9) 0.46609(10) 0.62306(5) 0.0602(6) Uani 1 1 d . . . . .
O10 O -0.51438(10) 0.34542(12) 0.59235(6) 0.0843(7) Uani 1 1 d . . . . .
O11 O -0.42332(9) 0.70437(11) 0.60489(5) 0.0544(5) Uani 1 1 d . . . . .
O12 O -0.49149(12) 0.82089(15) 0.59217(7) 0.0963(8) Uani 1 1 d . . . . .
O13 O 0.48971(9) 0.21057(11) 0.88500(5) 0.0630(6) Uani 1 1 d . . . . .
O14 O 0.49107(13) 0.08968(14) 0.84779(6) 0.0991(8) Uani 1 1 d . . . . .
O15 O 0.47137(11) 0.37162(11) 0.97836(5) 0.0704(7) Uani 1 1 d D U . . .
O16 O 0.49179(13) 0.47358(16) 1.02713(8) 0.1284(9) Uiso 1 1 d D U . . .
N1 N 0.72365(13) 1.11572(14) -0.00901(7) 0.0766(8) Uani 1 1 d D U . . .
N2 N 0.77621(13) 1.31891(14) 0.06903(7) 0.0670(8) Uani 1 1 d . . . . .
N3 N 0.78262(11) 1.13778(13) 0.08529(6) 0.0556(7) Uani 1 1 d . . . . .
N5 N 0.63425(11) 1.21804(14) 0.04078(6) 0.0614(7) Uani 1 1 d . . . . .
N7 N 0.25991(10) 0.55582(11) 0.48280(6) 0.0411(6) Uani 1 1 d . . . . .
N8 N 0.28964(9) 0.75897(11) 0.54281(5) 0.0394(6) Uani 1 1 d . . . . .
N10 N 0.38377(9) 0.66114(11) 0.50946(5) 0.0379(6) Uani 1 1 d . . . . .
N12 N 0.23658(9) 0.71505(12) 0.45755(6) 0.0458(6) Uani 1 1 d . . . . .
N9 N 0.16840(9) 0.65432(12) 0.52254(5) 0.0413(6) Uani 1 1 d . . . . .
N11 N 0.31177(10) 0.59751(12) 0.57054(6) 0.0424(6) Uani 1 1 d . . . . .
N4 N -0.29368(11) 0.29441(15) 0.97169(7) 0.0638(8) Uani 1 1 d . . . . .
N6 N -0.13765(12) 0.22643(14) 1.02030(7) 0.0674(8) Uani 1 1 d . . . . .
C2 C 0.79818(18) 1.3768(2) 0.08459(11) 0.0887(12) Uani 1 1 d . U . . .
C3 C 0.57106(14) 1.19574(17) 0.00874(8) 0.0603(10) Uani 1 1 d . . . . .
H3 H 0.574980 1.185187 -0.019723 0.072 Uiso 1 1 calc R . . . .
C4 C 0.49947(15) 1.18840(18) 0.01820(9) 0.0698(11) Uani 1 1 d . . . . .
H4 H 0.455080 1.174755 -0.004503 0.084 Uiso 1 1 calc R . . . .
C5 C 0.49240(14) 1.20053(16) 0.05951(7) 0.0583(9) Uani 1 1 d . . . . .
C6 C 0.55786(14) 1.22553(19) 0.09191(8) 0.0651(10) Uani 1 1 d . . . . .
H6 H 0.555375 1.238091 0.120434 0.078 Uiso 1 1 calc R . . . .
C7 C 0.62586(16) 1.23104(19) 0.08052(8) 0.0680(10) Uani 1 1 d . . . . .
H7 H 0.670675 1.245298 0.102782 0.082 Uiso 1 1 calc R . . . .
C8 C 0.42184(14) 1.18696(17) 0.06947(8) 0.0649(9) Uani 1 1 d . . . . .
C9 C 0.36327(16) 1.1692(2) 0.07723(9) 0.0754(11) Uani 1 1 d . . . . .
C10 C 0.29361(13) 1.1496(2) 0.08963(9) 0.0745(10) Uani 1 1 d . . . . .
C11 C 0.23888(15) 1.1000(2) 0.06269(9) 0.0763(10) Uani 1 1 d . . . . .
H11 H 0.246025 1.083605 0.035654 0.092 Uiso 1 1 calc R . . . .
C12 C 0.17376(14) 1.0735(2) 0.07413(9) 0.0708(11) Uani 1 1 d . . . . .
C13 C 0.12128(16) 1.0186(2) 0.05023(9) 0.0901(13) Uani 1 1 d . . . . .
H13 H 0.130539 0.994694 0.025227 0.108 Uiso 1 1 calc R . . . .
C14 C 0.05749(17) 0.9985(2) 0.06179(9) 0.0909(13) Uani 1 1 d . . . . .
H14 H 0.022721 0.961229 0.044316 0.109 Uiso 1 1 calc R . . . .
C15 C 0.04056(14) 1.0299(2) 0.09797(8) 0.0676(10) Uani 1 1 d . . . . .
C16 C 0.09347(14) 1.08358(17) 0.12615(8) 0.0569(9) Uani 1 1 d . . . . .
C17 C 0.16056(15) 1.10529(19) 0.11438(8) 0.0611(9) Uani 1 1 d . . . . .
C18 C 0.21897(15) 1.1548(2) 0.14047(8) 0.0692(10) Uani 1 1 d . . . . .
H18 H 0.213881 1.173321 0.167592 0.083 Uiso 1 1 calc R . . . .
C19 C 0.28057(14) 1.1761(2) 0.12818(8) 0.0717(11) Uani 1 1 d . . . . .
H19 H 0.317171 1.210840 0.146422 0.086 Uiso 1 1 calc R . . . .
C20 C 0.08075(13) 1.11192(16) 0.16748(7) 0.0501(8) Uani 1 1 d . . . . .
C21 C 0.05247(13) 1.18576(14) 0.17230(7) 0.0453(8) Uani 1 1 d . . . . .
C22 C 0.04311(14) 1.21431(18) 0.20999(8) 0.0613(9) Uani 1 1 d . . . . .
H22 H 0.025846 1.267470 0.212027 0.074 Uiso 1 1 calc R . . . .
C23 C 0.06004(14) 1.16195(18) 0.24671(8) 0.0619(9) Uani 1 1 d . . . . .
H23 H 0.051426 1.179570 0.273188 0.074 Uiso 1 1 calc R . . . .
C24 C 0.08899(14) 1.08544(16) 0.24418(8) 0.0519(9) Uani 1 1 d . . . . .
C25 C 0.10812(14) 1.03540(18) 0.27997(8) 0.0618(10) Uani 1 1 d . . . . .
H25 H 0.101207 1.053286 0.306812 0.074 Uiso 1 1 calc R . . . .
C26 C 0.13758(14) 0.95858(17) 0.27715(7) 0.0569(9) Uani 1 1 d . . . . .
C27 C 0.14580(14) 0.93412(18) 0.23727(8) 0.0606(9) Uani 1 1 d . . . . .
H27 H 0.164660 0.881829 0.234711 0.073 Uiso 1 1 calc R . . . .
C28 C 0.12792(14) 0.98209(17) 0.20198(8) 0.0560(9) Uani 1 1 d . . . . .
H28 H 0.134916 0.962824 0.175418 0.067 Uiso 1 1 calc R . . . .
C29 C 0.09959(13) 1.05877(15) 0.20355(7) 0.0473(8) Uani 1 1 d . . . . .
C30 C 0.15812(15) 0.90864(17) 0.31344(8) 0.0590(9) Uani 1 1 d . . . . .
C31 C 0.17780(14) 0.86223(18) 0.34526(8) 0.0617(9) Uani 1 1 d . . . . .
C32 C 0.19614(13) 0.81035(15) 0.38265(7) 0.0465(8) Uani 1 1 d . . . . .
C33 C 0.16417(13) 0.82375(15) 0.41704(8) 0.0501(8) Uani 1 1 d . . . . .
H33 H 0.127545 0.865180 0.415510 0.060 Uiso 1 1 calc R . . . .
C34 C 0.18659(12) 0.77623(14) 0.45276(7) 0.0436(8) Uani 1 1 d . . . . .
H34 H 0.165292 0.787074 0.476174 0.052 Uiso 1 1 calc R . . . .
C35 C 0.26485(13) 0.70242(16) 0.42338(6) 0.0485(8) Uani 1 1 d . . . . .
H35 H 0.299387 0.658965 0.424986 0.058 Uiso 1 1 calc R . . . .
C36 C 0.24754(13) 0.74691(15) 0.38745(8) 0.0515(8) Uani 1 1 d . . . . .
H36 H 0.270595 0.735144 0.364844 0.062 Uiso 1 1 calc R . . . .
C37 C 0.42999(12) 0.59578(16) 0.51321(7) 0.0445(8) Uani 1 1 d . . . . .
H37 H 0.411036 0.545720 0.519825 0.053 Uiso 1 1 calc R . . . .
C38 C 0.50266(14) 0.59873(17) 0.50790(8) 0.0537(9) Uani 1 1 d . . . . .
H38 H 0.532498 0.551212 0.510933 0.064 Uiso 1 1 calc R . . . .
C39 C 0.53320(12) 0.67032(16) 0.49814(7) 0.0483(8) Uani 1 1 d . . . . .
C40 C 0.48685(12) 0.73833(16) 0.49431(8) 0.0511(8) Uani 1 1 d . . . . .
H40 H 0.505313 0.788872 0.488047 0.061 Uiso 1 1 calc R . . . .
C41 C 0.41367(12) 0.73131(16) 0.49975(7) 0.0480(8) Uani 1 1 d . . . . .
H41 H 0.382647 0.778005 0.496522 0.058 Uiso 1 1 calc R . . . .
C42 C 0.60696(13) 0.67573(16) 0.49103(8) 0.0537(9) Uani 1 1 d . . . . .
C43 C 0.66646(13) 0.68465(14) 0.48053(8) 0.0477(8) Uani 1 1 d . . . . .
C44 C 0.73286(12) 0.69625(15) 0.46526(7) 0.0461(8) Uani 1 1 d . . . . .
C45 C 0.76270(12) 0.63524(14) 0.44815(7) 0.0441(8) Uani 1 1 d . . . . .
H45 H 0.740904 0.583544 0.448233 0.053 Uiso 1 1 calc R . . . .
C46 C 0.82651(13) 0.64446(15) 0.42956(7) 0.0452(8) Uani 1 1 d . . . . .
C47 C 0.85712(14) 0.58394(15) 0.41119(7) 0.0505(8) Uani 1 1 d . . . . .
H47 H 0.837371 0.531390 0.411695 0.061 Uiso 1 1 calc R . . . .
C48 C 0.91484(13) 0.59573(15) 0.39215(7) 0.0493(8) Uani 1 1 d . . . . .
H48 H 0.936609 0.551613 0.381037 0.059 Uiso 1 1 calc R . . . .
C49 C 0.94172(12) 0.67274(14) 0.38908(7) 0.0446(8) Uani 1 1 d . . . . .
C50 C 0.91516(13) 0.73836(15) 0.40817(7) 0.0446(8) Uani 1 1 d . . . . .
C51 C 0.85611(11) 0.72523(15) 0.42905(7) 0.0395(7) Uani 1 1 d . . . . .
C52 C 0.82382(12) 0.78842(15) 0.44759(7) 0.0451(8) Uani 1 1 d . . . . .
H52 H 0.843134 0.841202 0.447251 0.054 Uiso 1 1 calc R . . . .
C53 C 0.76543(12) 0.77467(15) 0.46592(8) 0.0478(8) Uani 1 1 d . . . . .
H53 H 0.746025 0.817505 0.479306 0.057 Uiso 1 1 calc R . . . .
C54 C 0.94184(13) 0.82156(14) 0.40223(7) 0.0415(8) Uani 1 1 d . . . . .
C55 C 0.98399(13) 0.86559(14) 0.43660(7) 0.0448(8) Uani 1 1 d . . . . .
C56 C 1.00739(13) 0.94495(15) 0.42971(8) 0.0536(9) Uani 1 1 d . . . . .
H56 H 1.036711 0.975141 0.453742 0.064 Uiso 1 1 calc R . . . .
C57 C 0.98904(14) 0.97700(14) 0.39065(7) 0.0490(8) Uani 1 1 d . . . . .
H57 H 1.005727 1.029789 0.387017 0.059 Uiso 1 1 calc R . . . .
C58 C 0.94486(13) 0.93438(15) 0.35384(7) 0.0474(8) Uani 1 1 d . . . . .
C59 C 0.92367(15) 0.96941(16) 0.31217(8) 0.0591(9) Uani 1 1 d . . . . .
H59 H 0.943543 1.020401 0.307821 0.071 Uiso 1 1 calc R . . . .
C60 C 0.87476(16) 0.93057(16) 0.27801(7) 0.0574(9) Uani 1 1 d . . . . .
C61 C 0.84740(16) 0.85342(17) 0.28302(8) 0.0628(10) Uani 1 1 d . . . . .
H61 H 0.813996 0.826163 0.259117 0.075 Uiso 1 1 calc R . . . .
C62 C 0.87050(14) 0.81814(16) 0.32383(7) 0.0533(9) Uani 1 1 d . . . . .
H62 H 0.852448 0.765967 0.327541 0.064 Uiso 1 1 calc R . . . .
C63 C 0.91984(13) 0.85709(14) 0.35995(7) 0.0429(8) Uani 1 1 d . . . . .
C64 C 0.85211(16) 0.96842(17) 0.23580(10) 0.0690(10) Uani 1 1 d . . . . .
C65 C 0.83519(16) 1.00378(17) 0.20041(8) 0.0633(10) Uani 1 1 d . . . . .
C66 C 0.81689(16) 1.04694(17) 0.16217(8) 0.0633(9) Uani 1 1 d . . . . .
C67 C 0.75141(15) 1.02996(18) 0.12747(8) 0.0650(10) Uani 1 1 d . . . . .
H67 H 0.717844 0.987367 0.129591 0.078 Uiso 1 1 calc R . . . .
C68 C 0.73660(15) 1.07725(16) 0.08960(8) 0.0616(9) Uani 1 1 d . . . . .
H68 H 0.692408 1.065835 0.066291 0.074 Uiso 1 1 calc R . . . .
C69 C 0.84502(14) 1.15157(19) 0.11909(8) 0.0653(9) Uani 1 1 d . . . . .
H69 H 0.877704 1.194603 0.116375 0.078 Uiso 1 1 calc R . . . .
C70 C 0.86518(16) 1.10833(17) 0.15723(8) 0.0620(9) Uani 1 1 d . . . . .
H70 H 0.910818 1.120294 0.179445 0.074 Uiso 1 1 calc R . . . .
C71 C -0.07793(16) 0.9611(2) 0.08532(10) 0.0833(12) Uani 1 1 d . . . . .
H71A H -0.127298 0.967684 0.092678 0.100 Uiso 1 1 calc R . . . .
H71B H -0.087134 0.973850 0.054103 0.100 Uiso 1 1 calc R . . . .
C72 C -0.0578(2) 0.8509(3) 0.13163(15) 0.147(2) Uani 1 1 d . . . . .
H72A H -0.111646 0.847264 0.132107 0.221 Uiso 1 1 calc GR . . . .
H72B H -0.029573 0.885926 0.155240 0.221 Uiso 1 1 calc GR . . . .
H72C H -0.034592 0.797508 0.135479 0.221 Uiso 1 1 calc GR . . . .
C73 C 0.02247(18) 1.3165(2) 0.13628(13) 0.1017(15) Uani 1 1 d . . . . .
H73A H -0.000932 1.338363 0.106849 0.122 Uiso 1 1 calc R . . . .
H73B H -0.012635 1.327927 0.154427 0.122 Uiso 1 1 calc R . . . .
C74 C 0.1320(3) 1.3593(5) 0.1218(2) 0.258(4) Uani 1 1 d . U . . .
H74A H 0.150051 1.306519 0.115503 0.386 Uiso 1 1 calc GR . . . .
H74B H 0.176321 1.394663 0.132920 0.386 Uiso 1 1 calc GR . . . .
H74C H 0.098154 1.382035 0.095135 0.386 Uiso 1 1 calc GR . . . .
C75 C 1.00329(17) 0.63872(18) 0.33547(9) 0.0790(11) Uani 1 1 d . . . . .
H75A H 0.949610 0.629239 0.317999 0.095 Uiso 1 1 calc R . . . .
H75B H 1.029983 0.667127 0.316688 0.095 Uiso 1 1 calc R . . . .
C76 C 1.11997(17) 0.5715(2) 0.36546(11) 0.0922(13) Uani 1 1 d . . . . .
H76A H 1.142973 0.601873 0.346021 0.138 Uiso 1 1 calc GR . . . .
H76B H 1.142124 0.517622 0.369628 0.138 Uiso 1 1 calc GR . . . .
H76C H 1.130582 0.598781 0.393595 0.138 Uiso 1 1 calc GR . . . .
C77 C 1.04690(14) 0.87076(16) 0.51363(8) 0.0568(9) Uani 1 1 d . . . . .
H77A H 1.064457 0.832987 0.538194 0.068 Uiso 1 1 calc R . . . .
H77B H 1.093171 0.894150 0.507559 0.068 Uiso 1 1 calc R . . . .
C78 C 0.94843(18) 0.9049(2) 0.54466(10) 0.0911(13) Uani 1 1 d . . . . .
H78A H 0.898734 0.902228 0.522501 0.137 Uiso 1 1 calc GR . . . .
H78B H 0.944575 0.941630 0.567811 0.137 Uiso 1 1 calc GR . . . .
H78C H 0.962482 0.851453 0.556910 0.137 Uiso 1 1 calc GR . . . .
C79 C 0.10556(13) 0.62588(14) 0.49309(7) 0.0436(8) Uani 1 1 d . . . . .
H79 H 0.112306 0.606773 0.466440 0.052 Uiso 1 1 calc R . . . .
C80 C 0.03348(13) 0.62204(14) 0.49804(7) 0.0478(8) Uani 1 1 d . . . . .
H80 H -0.007613 0.600168 0.475733 0.057 Uiso 1 1 calc R . . . .
C81 C 0.02042(12) 0.65112(15) 0.53695(7) 0.0451(8) Uani 1 1 d . . . . .
C82 C 0.08645(12) 0.67930(13) 0.56898(7) 0.0413(7) Uani 1 1 d . . . . .
H82 H 0.081844 0.697806 0.596202 0.050 Uiso 1 1 calc R . . . .
C83 C 0.15753(12) 0.67973(13) 0.56042(7) 0.0372(7) Uani 1 1 d . . . . .
H83 H 0.200767 0.698867 0.582326 0.045 Uiso 1 1 calc R . . . .
C84 C -0.05162(12) 0.64574(15) 0.54607(7) 0.0427(7) Uani 1 1 d . . . . .
C85 C -0.10709(13) 0.63652(16) 0.55715(8) 0.0521(9) Uani 1 1 d . . . . .
C86 C -0.17552(13) 0.61735(14) 0.57260(7) 0.0450(6) Uiso 1 1 d . U . . .
C87 C -0.21764(14) 0.55149(15) 0.55717(8) 0.0515(8) Uani 1 1 d . . . . .
H87 H -0.205187 0.519996 0.535352 0.062 Uiso 1 1 calc R . . . .
C88 C -0.28163(12) 0.52855(14) 0.57363(7) 0.0408(7) Uani 1 1 d . . . . .
C89 C -0.32480(13) 0.46000(16) 0.55866(8) 0.0528(8) Uani 1 1 d . . . . .
H89 H -0.312343 0.428487 0.536854 0.063 Uiso 1 1 calc R . . . .
C90 C -0.38422(13) 0.43682(16) 0.57432(8) 0.0537(9) Uani 1 1 d . . . . .
H90 H -0.412949 0.389970 0.563587 0.064 Uiso 1 1 calc R . . . .
C91 C -0.40235(13) 0.48377(15) 0.60683(8) 0.0511(8) Uani 1 1 d . . . . .
C92 C -0.36177(13) 0.55336(15) 0.62232(7) 0.0441(8) Uani 1 1 d . . . . .
C93 C -0.29926(12) 0.57500(14) 0.60668(7) 0.0380(7) Uani 1 1 d . . . . .
C94 C -0.25281(12) 0.64365(15) 0.62132(7) 0.0471(8) Uani 1 1 d . . . . .
H94 H -0.264047 0.676004 0.643192 0.057 Uiso 1 1 calc R . . . .
C95 C -0.19257(12) 0.66547(16) 0.60544(7) 0.0494(8) Uani 1 1 d . . . . .
H95 H -0.162863 0.711747 0.616140 0.059 Uiso 1 1 calc R . . . .
C96 C -0.38353(12) 0.60150(15) 0.65648(8) 0.0454(8) Uani 1 1 d . . . . .
C97 C -0.41460(13) 0.67809(15) 0.64667(7) 0.0498(8) Uani 1 1 d . . . . .
C98 C -0.43853(13) 0.72372(16) 0.67727(7) 0.0519(8) Uani 1 1 d . . . . .
H98 H -0.457529 0.776266 0.669670 0.062 Uiso 1 1 calc R . . . .
C99 C -0.43541(15) 0.69494(16) 0.71785(9) 0.0629(10) Uani 1 1 d . . . . .
H99 H -0.454643 0.725946 0.737424 0.075 Uiso 1 1 calc R . . . .
C100 C -0.40270(13) 0.61739(18) 0.73036(7) 0.0604(9) Uani 1 1 d . . . . .
C101 C -0.39605(16) 0.58386(19) 0.77179(9) 0.0708(10) Uani 1 1 d . . . . .
H101 H -0.413949 0.613832 0.792263 0.085 Uiso 1 1 calc R . . . .
C102 C -0.36548(14) 0.51147(19) 0.78325(8) 0.0640(10) Uani 1 1 d . . . . .
C103 C -0.33752(15) 0.46682(19) 0.75321(8) 0.0673(10) Uani 1 1 d . . . . .
H103 H -0.313963 0.416430 0.761878 0.081 Uiso 1 1 calc R . . . .
C104 C -0.34335(13) 0.49384(16) 0.71232(7) 0.0522(8) Uani 1 1 d . . . . .
H104 H -0.324928 0.461815 0.692810 0.063 Uiso 1 1 calc R . . . .
C105 C -0.37664(12) 0.56924(16) 0.69874(7) 0.0488(8) Uani 1 1 d . . . . .
C106 C -0.35543(17) 0.4776(2) 0.82614(8) 0.0773(11) Uani 1 1 d . . . . .
C107 C -0.34992(17) 0.4441(2) 0.85780(9) 0.0783(11) Uani 1 1 d . . . . .
C108 C -0.33252(16) 0.3937(2) 0.89822(9) 0.0785(11) Uani 1 1 d . . . . .
C109 C -0.33553(17) 0.4232(2) 0.93754(9) 0.0824(12) Uani 1 1 d . . . . .
H109 H -0.349583 0.477102 0.940737 0.099 Uiso 1 1 calc R . . . .
C110 C -0.31725(17) 0.3711(2) 0.97249(9) 0.0822(12) Uani 1 1 d . . . . .
H110 H -0.321631 0.391027 0.999502 0.099 Uiso 1 1 calc R . . . .
C111 C -0.2889(2) 0.2678(2) 0.93292(9) 0.1010(14) Uani 1 1 d . . . . .
H111 H -0.271530 0.214551 0.931139 0.121 Uiso 1 1 calc R . . . .
C112 C -0.3082(2) 0.3146(2) 0.89461(11) 0.1122(16) Uani 1 1 d . . . . .
H112 H -0.304888 0.293521 0.867616 0.135 Uiso 1 1 calc R . . . .
C113 C -0.10429(15) 0.2962(2) 1.01700(10) 0.0821(12) Uani 1 1 d . . . . .
H113 H -0.130671 0.343894 1.020277 0.099 Uiso 1 1 calc R . . . .
C114 C -0.03348(17) 0.3027(2) 1.00906(10) 0.0867(12) Uani 1 1 d . . . . .
H114 H -0.011687 0.354073 1.007797 0.104 Uiso 1 1 calc R . . . .
C115 C 0.00507(16) 0.2367(2) 1.00307(10) 0.0846(11) Uani 1 1 d . . . . .
C116 C -0.02658(18) 0.1638(2) 1.00748(13) 0.1178(15) Uani 1 1 d . . . . .
H116 H -0.001750 0.115541 1.003402 0.141 Uiso 1 1 calc R . . . .
C117 C -0.09529(16) 0.1626(2) 1.01799(10) 0.1025(12) Uani 1 1 d . . . . .
H117 H -0.113974 0.112068 1.024081 0.123 Uiso 1 1 calc R . . . .
C118 C 0.07876(17) 0.2396(2) 0.99215(11) 0.1005(13) Uani 1 1 d . . . . .
C119 C 0.13483(16) 0.2437(2) 0.97911(10) 0.0896(12) Uani 1 1 d . . . . .
C120 C 0.20246(15) 0.2508(2) 0.96452(9) 0.0782(11) Uani 1 1 d . . . . .
C121 C 0.23672(15) 0.18288(18) 0.95284(8) 0.0685(10) Uani 1 1 d . . . . .
H121 H 0.215564 0.131685 0.955393 0.082 Uiso 1 1 calc R . . . .
C122 C 0.30257(14) 0.18886(16) 0.93722(8) 0.0563(9) Uani 1 1 d . . . . .
C123 C 0.33958(15) 0.12026(17) 0.92569(8) 0.0579(9) Uani 1 1 d . . . . .
H123 H 0.321256 0.068512 0.930014 0.069 Uiso 1 1 calc R . . . .
C124 C 0.39652(15) 0.12656(15) 0.90974(8) 0.0562(9) Uani 1 1 d . . . . .
H124 H 0.419474 0.079212 0.902638 0.067 Uiso 1 1 calc R . . . .
C125 C 0.42711(14) 0.20222(16) 0.90217(8) 0.0529(9) Uani 1 1 d . . . . .
C126 C 0.39542(14) 0.27124(15) 0.91302(8) 0.0525(9) Uani 1 1 d . . . . .
C127 C 0.33153(13) 0.26533(16) 0.93084(7) 0.0514(8) Uani 1 1 d . . . . .
C128 C 0.29478(13) 0.33375(18) 0.94289(7) 0.0563(9) Uani 1 1 d . . . . .
H128 H 0.313324 0.385731 0.939252 0.068 Uiso 1 1 calc R . . . .
C129 C 0.23447(16) 0.32565(19) 0.95925(9) 0.0703(10) Uani 1 1 d . . . . .
H129 H 0.212370 0.372421 0.967657 0.084 Uiso 1 1 calc R . . . .
C130 C 0.42425(13) 0.35045(16) 0.90421(7) 0.0485(8) Uani 1 1 d . . . . .
C131 C 0.45779(16) 0.40081(15) 0.93697(7) 0.0555(9) Uani 1 1 d . . . . .
C132 C 0.48190(15) 0.48018(17) 0.92902(8) 0.0630(10) Uani 1 1 d . . . . .
H132 H 0.503016 0.515062 0.952745 0.076 Uiso 1 1 calc R . . . .
C133 C 0.47454(15) 0.50526(18) 0.88782(8) 0.0644(10) Uani 1 1 d . . . . .
H133 H 0.492818 0.556716 0.882910 0.077 Uiso 1 1 calc R . . . .
C134 C 0.43987(14) 0.45541(16) 0.85207(7) 0.0537(8) Uani 1 1 d . . . . .
C135 C 0.43033(14) 0.48214(17) 0.80868(7) 0.0557(9) Uani 1 1 d . . . . .
H135 H 0.449541 0.532851 0.803257 0.067 Uiso 1 1 calc R . . . .
C136 C 0.39269(14) 0.43329(16) 0.77449(7) 0.0565(9) Uani 1 1 d . . . . .
C137 C 0.36547(16) 0.35887(19) 0.78251(8) 0.0669(10) Uani 1 1 d . . . . .
H137 H 0.340327 0.325610 0.758778 0.080 Uiso 1 1 calc R . . . .
C138 C 0.37426(13) 0.33279(16) 0.82391(7) 0.0490(8) Uani 1 1 d . . . . .
H138 H 0.354323 0.282019 0.828592 0.059 Uiso 1 1 calc R . . . .
C139 C 0.41164(14) 0.37891(15) 0.85913(7) 0.0497(8) Uani 1 1 d . . . . .
C140 C 0.38088(16) 0.46428(18) 0.73052(9) 0.0695(10) Uani 1 1 d . . . . .
C141 C 0.36914(15) 0.48869(16) 0.69443(8) 0.0567(9) Uani 1 1 d . . . . .
C142 C 0.35132(14) 0.52345(15) 0.65240(7) 0.0474(8) Uani 1 1 d . . . . .
C143 C 0.29147(13) 0.49635(15) 0.61913(7) 0.0483(8) Uani 1 1 d . . . . .
H143 H 0.262094 0.451764 0.623733 0.058 Uiso 1 1 calc R . . . .
C144 C 0.27348(13) 0.53286(14) 0.57923(7) 0.0443(8) Uani 1 1 d . . . . .
H144 H 0.232282 0.511824 0.556689 0.053 Uiso 1 1 calc R . . . .
C145 C 0.37313(13) 0.62305(13) 0.60346(6) 0.0385(7) Uani 1 1 d . . . . .
H145 H 0.402731 0.666638 0.597853 0.046 Uiso 1 1 calc R . . . .
C146 C 0.39342(13) 0.59040(16) 0.64261(7) 0.0512(8) Uani 1 1 d . . . . .
H146 H 0.435990 0.611313 0.664324 0.061 Uiso 1 1 calc R . . . .
C147 C 0.26213(14) 0.49785(17) 0.46508(8) 0.0564(9) Uani 1 1 d . . . . .
C148 C 0.28610(12) 0.82473(15) 0.55243(7) 0.0431(8) Uani 1 1 d . . . . .
C149 C -0.47662(17) 0.3818(2) 0.62953(10) 0.0872(12) Uani 1 1 d . . . . .
H14A H -0.426479 0.354929 0.641682 0.105 Uiso 1 1 calc R . . . .
H14B H -0.506821 0.376429 0.650893 0.105 Uiso 1 1 calc R . . . .
C150 C -0.58946(16) 0.3756(2) 0.57410(10) 0.0847(12) Uani 1 1 d . . . . .
H15A H -0.608329 0.357886 0.543828 0.127 Uiso 1 1 calc GR . . . .
H15B H -0.588329 0.434156 0.575144 0.127 Uiso 1 1 calc GR . . . .
H15C H -0.623762 0.355535 0.590686 0.127 Uiso 1 1 calc GR . . . .
C151 C -0.41361(16) 0.78940(17) 0.60070(10) 0.0736(10) Uani 1 1 d . . . . .
H15D H -0.391508 0.801401 0.576345 0.088 Uiso 1 1 calc R . . . .
H15E H -0.379684 0.812144 0.627812 0.088 Uiso 1 1 calc R . . . .
C152 C -0.4893(2) 0.9010(2) 0.57988(18) 0.161(2) Uani 1 1 d . . . . .
H15F H -0.519620 0.907464 0.549562 0.241 Uiso 1 1 calc GR . . . .
H15G H -0.435892 0.916724 0.582867 0.241 Uiso 1 1 calc GR . . . .
H15H H -0.510905 0.934791 0.598594 0.241 Uiso 1 1 calc GR . . . .
C153 C 0.53184(17) 0.14321(19) 0.87931(10) 0.0799(11) Uani 1 1 d . . . . .
H15I H 0.578150 0.161212 0.871157 0.096 Uiso 1 1 calc R . . . .
H15J H 0.549469 0.114623 0.907390 0.096 Uiso 1 1 calc R . . . .
C154 C 0.4748(2) 0.1201(3) 0.80483(11) 0.1248(16) Uani 1 1 d . . . . .
H15K H 0.458352 0.076273 0.784017 0.187 Uiso 1 1 calc GR . . . .
H15L H 0.521084 0.145186 0.800493 0.187 Uiso 1 1 calc GR . . . .
H15M H 0.433542 0.160003 0.800304 0.187 Uiso 1 1 calc GR . . . .
C155 C 0.53152(17) 0.4138(2) 1.01794(13) 0.215(2) Uani 1 1 d D U . . .
H15N H 0.548731 0.376978 1.042957 0.258 Uiso 1 1 calc R . . . .
H15O H 0.576989 0.433181 1.009375 0.258 Uiso 1 1 calc R . . . .
C156 C 0.42573(17) 0.4453(4) 1.03631(16) 0.272(4) Uiso 1 1 d D . . . .
H15P H 0.396506 0.490492 1.043127 0.408 Uiso 1 1 calc R . . . .
H15Q H 0.393986 0.416579 1.010992 0.408 Uiso 1 1 calc R . . . .
H15R H 0.440097 0.409002 1.061270 0.408 Uiso 1 1 calc R . . . .
C1 C 0.7346(2) 1.06281(19) -0.02846(9) 0.1047(13) Uani 1 1 d D U . . .
B3 B 0.2700(3) 0.4148(3) 0.44269(18) 0.1581(17) Uani 1 1 d . . . . .
H3A H 0.282268 0.424432 0.415159 0.237 Uiso 1 1 calc GR . . . .
H3B H 0.221305 0.385413 0.437098 0.237 Uiso 1 1 calc GR . . . .
H3C H 0.311175 0.383245 0.461976 0.237 Uiso 1 1 calc GR . . . .
B4 B 0.2785(3) 0.9180(3) 0.56222(18) 0.1319(16) Uani 1 1 d . . . . .
H4A H 0.319800 0.947712 0.554744 0.198 Uiso 1 1 calc GR . . . .
H4B H 0.282544 0.925354 0.593133 0.198 Uiso 1 1 calc GR . . . .
H4C H 0.228528 0.937846 0.544754 0.198 Uiso 1 1 calc GR . . . .
B2 B 0.8419(3) 1.4637(3) 0.10079(18) 0.1319(16) Uani 1 1 d . . . . .
H2A H 0.808121 1.507838 0.087081 0.198 Uiso 1 1 calc GR . . . .
H2B H 0.889963 1.466344 0.092353 0.198 Uiso 1 1 calc GR . . . .
H2C H 0.853232 1.468155 0.132454 0.198 Uiso 1 1 calc GR . . . .
B1 B 0.7661(3) 1.0063(3) -0.05144(18) 0.1581(17) Uani 1 1 d . U . . .
H1A H 0.788320 1.034127 -0.072061 0.237 Uiso 1 1 calc GR . . . .
H1B H 0.725472 0.969949 -0.067291 0.237 Uiso 1 1 calc GR . . . .
H1C H 0.806324 0.975576 -0.030931 0.237 Uiso 1 1 calc GR . . . .


_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 N1 2.085(2) . ?
Fe1 N2 2.084(2) . ?
Fe1 N3 2.187(2) . ?
Fe1 N5 2.173(2) . ?
Fe1 N4 2.198(2) 1_664 ?
Fe1 N6 2.183(2) 1_664 ?
Fe2 N7 1.9395(19) . ?
Fe2 N8 1.9268(19) . ?
Fe2 N10 2.0113(19) . ?
Fe2 N12 2.0073(19) . ?
Fe2 N9 2.0217(19) . ?
Fe2 N11 2.0026(18) . ?
O1 C15 1.341(3) . ?
O1 C71 1.421(4) . ?
O2 C71 1.386(4) . ?
O2 C72 1.381(5) . ?
O3 C21 1.418(3) . ?
O3 C73 1.426(4) . ?
O4 C73 1.337(5) . ?
O4 C74 1.429(9) . ?
O5 C49 1.401(3) . ?
O5 C75 1.415(3) . ?
O6 C75 1.370(4) . ?
O6 C76 1.436(3) . ?
O7 C55 1.384(3) . ?
O7 C77 1.408(3) . ?
O8 C77 1.402(3) . ?
O8 C78 1.388(4) . ?
O9 C91 1.378(3) . ?
O9 C149 1.453(4) . ?
O10 C149 1.343(4) . ?
O10 C150 1.414(3) . ?
O11 C97 1.375(3) . ?
O11 C151 1.443(3) . ?
O12 C151 1.457(4) . ?
O12 C152 1.399(5) . ?
O13 C125 1.395(3) . ?
O13 C153 1.399(4) . ?
O14 C153 1.397(4) . ?
O14 C154 1.419(4) . ?
O15 C131 1.369(3) . ?
O15 C155 1.589(4) . ?
O16 C155 1.310(4) . ?
O16 C156 1.389(5) . ?
N1 C1 1.130(4) . ?
N2 C2 1.111(4) . ?
N3 C68 1.341(3) . ?
N3 C69 1.350(3) . ?
N5 C3 1.360(3) . ?
N5 C7 1.340(4) . ?
N7 C147 1.129(3) . ?
N8 C148 1.148(3) . ?
N10 C37 1.361(3) . ?
N10 C41 1.363(3) . ?
N12 C34 1.345(3) . ?
N12 C35 1.346(3) . ?
N9 C79 1.347(3) . ?
N9 C83 1.350(3) . ?
N11 C144 1.353(3) . ?
N11 C145 1.371(3) . ?
N4 C110 1.354(4) . ?
N4 C111 1.344(4) . ?
N6 C113 1.330(4) . ?
N6 C117 1.327(4) . ?
C2 B2 1.667(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(4) . ?
C5 C6 1.405(3) . ?
C5 C8 1.416(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.190(4) . ?
C9 C10 1.459(4) . ?
C10 C11 1.392(4) . ?
C10 C19 1.391(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(4) . ?
C12 C13 1.388(4) . ?
C12 C17 1.473(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.347(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(4) . ?
C15 C16 1.435(4) . ?
C16 C17 1.413(4) . ?
C16 C20 1.482(4) . ?
C17 C18 1.418(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.328(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.361(4) . ?
C20 C29 1.422(3) . ?
C21 C22 1.351(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.429(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(4) . ?
C24 C25 1.384(4) . ?
C24 C29 1.437(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.403(4) . ?
C26 C27 1.387(4) . ?
C26 C30 1.395(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.350(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(4) . ?
C30 C31 1.251(4) . ?
C31 C32 1.441(4) . ?
C32 C33 1.395(4) . ?
C32 C36 1.390(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.359(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.333(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.371(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(4) . ?
C39 C40 1.397(4) . ?
C39 C42 1.416(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.221(4) . ?
C43 C44 1.429(4) . ?
C44 C45 1.339(3) . ?
C44 C53 1.435(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.445(3) . ?
C46 C47 1.362(4) . ?
C46 C51 1.454(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.360(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.389(3) . ?
C49 C50 1.403(3) . ?
C50 C51 1.424(3) . ?
C50 C54 1.501(3) . ?
C51 C52 1.414(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.361(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.368(3) . ?
C54 C63 1.430(3) . ?
C55 C56 1.428(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.316(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.419(3) . ?
C58 C59 1.410(3) . ?
C58 C63 1.400(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.366(3) . ?
C60 C61 1.406(4) . ?
C60 C64 1.445(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.389(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.410(3) . ?
C64 C65 1.239(4) . ?
C65 C66 1.380(4) . ?
C66 C67 1.411(3) . ?
C66 C70 1.384(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.410(4) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.379(4) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79 0.9500 . ?
C79 C80 1.357(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.417(3) . ?
C81 C82 1.422(3) . ?
C81 C84 1.414(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.386(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.163(3) . ?
C85 C86 1.489(4) . ?
C86 C87 1.352(3) . ?
C86 C95 1.424(4) . ?
C87 H87 0.9500 . ?
C87 C88 1.449(4) . ?
C88 C89 1.395(3) . ?
C88 C93 1.418(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.361(4) . ?
C90 H90 0.9500 . ?
C90 C91 1.412(4) . ?
C91 C92 1.392(3) . ?
C92 C93 1.404(3) . ?
C92 C96 1.495(4) . ?
C93 C94 1.423(3) . ?
C94 H94 0.9500 . ?
C94 C95 1.372(3) . ?
C95 H95 0.9500 . ?
C96 C97 1.398(4) . ?
C96 C105 1.429(3) . ?
C97 C98 1.401(4) . ?
C98 H98 0.9500 . ?
C98 C99 1.372(4) . ?
C99 H99 0.9500 . ?
C99 C100 1.435(4) . ?
C100 C101 1.414(4) . ?
C100 C105 1.469(4) . ?
C101 H101 0.9500 . ?
C101 C102 1.339(4) . ?
C102 C103 1.416(4) . ?
C102 C106 1.450(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.361(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.412(4) . ?
C106 C107 1.138(4) . ?
C107 C108 1.503(4) . ?
C108 C109 1.367(4) . ?
C108 C112 1.409(5) . ?
C109 H109 0.9500 . ?
C109 C110 1.383(4) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C111 C112 1.415(5) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C113 C114 1.377(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.347(5) . ?
C115 C116 1.369(5) . ?
C115 C118 1.469(5) . ?
C116 H116 0.9500 . ?
C116 C117 1.374(5) . ?
C117 H117 0.9500 . ?
C118 C119 1.200(5) . ?
C119 C120 1.429(4) . ?
C120 C121 1.393(4) . ?
C120 C129 1.408(5) . ?
C121 H121 0.9500 . ?
C121 C122 1.416(4) . ?
C122 C123 1.427(4) . ?
C122 C127 1.417(4) . ?
C123 H123 0.9500 . ?
C123 C124 1.273(4) . ?
C124 H124 0.9500 . ?
C124 C125 1.428(4) . ?
C125 C126 1.375(4) . ?
C126 C127 1.426(4) . ?
C126 C130 1.478(4) . ?
C127 C128 1.428(4) . ?
C128 H128 0.9500 . ?
C128 C129 1.341(4) . ?
C129 H129 0.9500 . ?
C130 C131 1.351(3) . ?
C130 C139 1.476(3) . ?
C131 C132 1.441(4) . ?
C132 H132 0.9500 . ?
C132 C133 1.355(4) . ?
C133 H133 0.9500 . ?
C133 C134 1.415(4) . ?
C134 C135 1.424(3) . ?
C134 C139 1.418(4) . ?
C135 H135 0.9500 . ?
C135 C136 1.384(3) . ?
C136 C137 1.388(4) . ?
C136 C140 1.459(4) . ?
C137 H137 0.9500 . ?
C137 C138 1.362(3) . ?
C138 H138 0.9500 . ?
C138 C139 1.379(3) . ?
C140 C141 1.188(4) . ?
C141 C142 1.419(3) . ?
C142 C143 1.369(3) . ?
C142 C146 1.436(4) . ?
C143 H143 0.9500 . ?
C143 C144 1.371(3) . ?
C144 H144 0.9500 . ?
C145 H145 0.9500 . ?
C145 C146 1.323(3) . ?
C146 H146 0.9500 . ?
C147 B3 1.587(6) . ?
C148 B4 1.603(5) . ?
C149 H14A 0.9900 . ?
C149 H14B 0.9900 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 H15D 0.9900 . ?
C151 H15E 0.9900 . ?
C152 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C153 H15I 0.9900 . ?
C153 H15J 0.9900 . ?
C154 H15K 0.9800 . ?
C154 H15L 0.9800 . ?
C154 H15M 0.9800 . ?
C155 H15N 0.9900 . ?
C155 H15O 0.9900 . ?
C156 H15P 0.9800 . ?
C156 H15Q 0.9800 . ?
C156 H15R 0.9800 . ?
C1 B1 1.410(7) . ?
B3 H3A 0.9800 . ?
B3 H3B 0.9800 . ?
B3 H3C 0.9800 . ?
B4 H4A 0.9800 . ?
B4 H4B 0.9800 . ?
B4 H4C 0.9800 . ?
B2 H2A 0.9800 . ?
B2 H2B 0.9800 . ?
B2 H2C 0.9800 . ?
B1 H1A 0.9800 . ?
B1 H1B 0.9800 . ?
B1 H1C 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
N1 Fe1 N2 177.37(9) . . ?
N1 Fe1 N3 86.74(8) . . ?
N1 Fe1 N5 92.74(9) . . ?
N1 Fe1 N4 90.72(9) . 1_664 ?
N1 Fe1 N6 91.16(9) . 1_664 ?
N2 Fe1 N3 91.83(8) . . ?
N2 Fe1 N5 89.37(9) . . ?
N2 Fe1 N4 90.79(9) . 1_664 ?
N2 Fe1 N6 86.74(9) . 1_664 ?
N3 Fe1 N4 176.68(8) . 1_664 ?
N5 Fe1 N3 86.45(8) . . ?
N5 Fe1 N4 91.54(8) . 1_664 ?
N5 Fe1 N6 176.06(9) . 1_664 ?
N6 Fe1 N3 94.27(8) 1_664 . ?
N6 Fe1 N4 87.91(8) 1_664 1_664 ?
N7 Fe2 N10 89.85(8) . . ?
N7 Fe2 N12 89.53(8) . . ?
N7 Fe2 N9 92.78(8) . . ?
N7 Fe2 N11 90.21(8) . . ?
N8 Fe2 N7 177.42(8) . . ?
N8 Fe2 N10 89.67(8) . . ?
N8 Fe2 N12 87.94(8) . . ?
N8 Fe2 N9 87.80(8) . . ?
N8 Fe2 N11 92.32(8) . . ?
N10 Fe2 N9 176.56(7) . . ?
N12 Fe2 N10 90.99(7) . . ?
N12 Fe2 N9 91.26(7) . . ?
N11 Fe2 N10 90.00(7) . . ?
N11 Fe2 N12 178.98(8) . . ?
N11 Fe2 N9 87.77(7) . . ?
C15 O1 C71 117.8(2) . . ?
C72 O2 C71 114.6(3) . . ?
C21 O3 C73 119.8(2) . . ?
C73 O4 C74 110.3(4) . . ?
C49 O5 C75 113.76(19) . . ?
C75 O6 C76 113.6(2) . . ?
C55 O7 C77 119.75(19) . . ?
C78 O8 C77 113.7(2) . . ?
C91 O9 C149 116.2(2) . . ?
C149 O10 C150 113.6(2) . . ?
C97 O11 C151 114.88(19) . . ?
C152 O12 C151 107.3(3) . . ?
C125 O13 C153 120.1(2) . . ?
C153 O14 C154 113.4(3) . . ?
C131 O15 C155 120.9(2) . . ?
C155 O16 C156 110.2(4) . . ?
C1 N1 Fe1 158.4(3) . . ?
C2 N2 Fe1 167.1(3) . . ?
C68 N3 Fe1 119.93(14) . . ?
C68 N3 C69 116.8(2) . . ?
C69 N3 Fe1 122.74(19) . . ?
C3 N5 Fe1 120.53(18) . . ?
C7 N5 Fe1 121.11(16) . . ?
C7 N5 C3 118.0(2) . . ?
C147 N7 Fe2 169.98(19) . . ?
C148 N8 Fe2 165.62(16) . . ?
C37 N10 Fe2 123.43(16) . . ?
C37 N10 C41 116.01(19) . . ?
C41 N10 Fe2 120.47(15) . . ?
C34 N12 Fe2 121.93(16) . . ?
C34 N12 C35 114.9(2) . . ?
C35 N12 Fe2 122.80(15) . . ?
C79 N9 Fe2 124.42(16) . . ?
C79 N9 C83 115.85(19) . . ?
C83 N9 Fe2 119.68(13) . . ?
C144 N11 Fe2 121.22(13) . . ?
C144 N11 C145 116.24(18) . . ?
C145 N11 Fe2 122.39(15) . . ?
C110 N4 Fe1 124.56(18) . 1_446 ?
C111 N4 Fe1 119.5(2) . 1_446 ?
C111 N4 C110 115.6(3) . . ?
C113 N6 Fe1 122.4(2) . 1_446 ?
C117 N6 Fe1 122.9(2) . 1_446 ?
C117 N6 C113 114.7(3) . . ?
N2 C2 B2 168.3(4) . . ?
N5 C3 H3 120.3 . . ?
N5 C3 C4 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.7(2) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.0(2) . . ?
C4 C5 C8 121.4(2) . . ?
C6 C5 C8 120.6(2) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 C5 117.1(2) . . ?
C7 C6 H6 121.5 . . ?
N5 C7 C6 125.7(2) . . ?
N5 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
C9 C8 C5 174.8(3) . . ?
C8 C9 C10 176.2(3) . . ?
C11 C10 C9 119.0(3) . . ?
C19 C10 C9 122.7(2) . . ?
C19 C10 C11 118.3(3) . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.1(3) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C17 117.8(3) . . ?
C13 C12 C11 124.2(3) . . ?
C13 C12 C17 118.0(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 122.7(3) . . ?
C15 C14 H14 118.6 . . ?
O1 C15 C14 126.2(3) . . ?
O1 C15 C16 113.7(2) . . ?
C14 C15 C16 120.1(3) . . ?
C15 C16 C20 121.4(2) . . ?
C17 C16 C15 117.7(2) . . ?
C17 C16 C20 120.8(2) . . ?
C16 C17 C12 119.9(2) . . ?
C16 C17 C18 123.2(2) . . ?
C18 C17 C12 116.8(3) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.1(3) . . ?
C19 C18 H18 119.0 . . ?
C10 C19 H19 118.7 . . ?
C18 C19 C10 122.6(3) . . ?
C18 C19 H19 118.7 . . ?
C21 C20 C16 123.2(2) . . ?
C21 C20 C29 119.2(2) . . ?
C29 C20 C16 117.7(2) . . ?
C20 C21 O3 114.2(2) . . ?
C22 C21 O3 121.4(2) . . ?
C22 C21 C20 124.4(2) . . ?
C21 C22 H22 121.1 . . ?
C21 C22 C23 117.8(3) . . ?
C23 C22 H22 121.1 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C29 118.9(2) . . ?
C25 C24 C23 121.3(2) . . ?
C25 C24 C29 119.8(2) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 117.9(2) . . ?
C27 C26 C30 121.2(3) . . ?
C30 C26 C25 120.8(2) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.2(3) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.6(3) . . ?
C29 C28 H28 119.2 . . ?
C20 C29 C24 118.7(2) . . ?
C28 C29 C20 123.8(2) . . ?
C28 C29 C24 117.6(2) . . ?
C31 C30 C26 177.9(3) . . ?
C30 C31 C32 176.3(3) . . ?
C33 C32 C31 120.6(2) . . ?
C36 C32 C31 123.0(2) . . ?
C36 C32 C33 116.4(2) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.5(2) . . ?
C34 C33 H33 120.7 . . ?
N12 C34 C33 125.1(2) . . ?
N12 C34 H34 117.4 . . ?
C33 C34 H34 117.4 . . ?
N12 C35 H35 117.9 . . ?
C36 C35 N12 124.3(2) . . ?
C36 C35 H35 117.9 . . ?
C32 C36 H36 119.6 . . ?
C35 C36 C32 120.8(2) . . ?
C35 C36 H36 119.6 . . ?
N10 C37 H37 118.4 . . ?
N10 C37 C38 123.1(2) . . ?
C38 C37 H37 118.4 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(2) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C40 117.0(2) . . ?
C38 C39 C42 122.8(2) . . ?
C40 C39 C42 120.2(2) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.4(2) . . ?
C41 C40 H40 120.3 . . ?
N10 C41 C40 123.6(2) . . ?
N10 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
C43 C42 C39 172.7(2) . . ?
C42 C43 C44 176.0(2) . . ?
C43 C44 C53 119.9(2) . . ?
C45 C44 C43 120.5(2) . . ?
C45 C44 C53 119.5(2) . . ?
C44 C45 H45 118.5 . . ?
C44 C45 C46 123.0(2) . . ?
C46 C45 H45 118.5 . . ?
C45 C46 C51 116.2(2) . . ?
C47 C46 C45 124.4(2) . . ?
C47 C46 C51 119.3(2) . . ?
C46 C47 H47 118.7 . . ?
C48 C47 C46 122.6(2) . . ?
C48 C47 H47 118.7 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.5(2) . . ?
C49 C48 H48 120.2 . . ?
O5 C49 C50 115.3(2) . . ?
C48 C49 O5 122.8(2) . . ?
C48 C49 C50 121.7(2) . . ?
C49 C50 C51 118.4(2) . . ?
C49 C50 C54 120.5(2) . . ?
C51 C50 C54 120.7(2) . . ?
C50 C51 C46 118.3(2) . . ?
C52 C51 C46 119.5(2) . . ?
C52 C51 C50 122.1(2) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 120.9(2) . . ?
C53 C52 H52 119.5 . . ?
C44 C53 H53 119.6 . . ?
C52 C53 C44 120.8(2) . . ?
C52 C53 H53 119.6 . . ?
C55 C54 C50 121.6(2) . . ?
C55 C54 C63 119.0(2) . . ?
C63 C54 C50 119.31(18) . . ?
O7 C55 C56 123.11(19) . . ?
C54 C55 O7 116.9(2) . . ?
C54 C55 C56 119.9(2) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 C55 121.2(2) . . ?
C57 C56 H56 119.4 . . ?
C56 C57 H57 119.3 . . ?
C56 C57 C58 121.4(2) . . ?
C58 C57 H57 119.3 . . ?
C59 C58 C57 121.4(2) . . ?
C63 C58 C57 118.4(2) . . ?
C63 C58 C59 120.1(2) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.5(2) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C61 121.0(2) . . ?
C59 C60 C64 119.6(2) . . ?
C61 C60 C64 119.4(2) . . ?
C60 C61 H61 120.9 . . ?
C62 C61 C60 118.2(2) . . ?
C62 C61 H61 120.9 . . ?
C61 C62 H62 118.9 . . ?
C61 C62 C63 122.2(2) . . ?
C63 C62 H62 118.9 . . ?
C58 C63 C54 119.96(19) . . ?
C58 C63 C62 117.8(2) . . ?
C62 C63 C54 122.1(2) . . ?
C65 C64 C60 176.9(3) . . ?
C64 C65 C66 177.0(3) . . ?
C65 C66 C67 122.5(3) . . ?
C65 C66 C70 119.0(2) . . ?
C70 C66 C67 118.5(2) . . ?
C66 C67 H67 120.6 . . ?
C68 C67 C66 118.9(3) . . ?
C68 C67 H67 120.6 . . ?
N3 C68 C67 122.4(2) . . ?
N3 C68 H68 118.8 . . ?
C67 C68 H68 118.8 . . ?
N3 C69 H69 117.3 . . ?
N3 C69 C70 125.3(3) . . ?
C70 C69 H69 117.3 . . ?
C66 C70 H70 121.0 . . ?
C69 C70 C66 118.0(2) . . ?
C69 C70 H70 121.0 . . ?
O1 C71 H71A 109.0 . . ?
O1 C71 H71B 109.0 . . ?
O2 C71 O1 113.1(2) . . ?
O2 C71 H71A 109.0 . . ?
O2 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
O2 C72 H72A 109.5 . . ?
O2 C72 H72B 109.5 . . ?
O2 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O3 C73 H73A 109.8 . . ?
O3 C73 H73B 109.8 . . ?
O4 C73 O3 109.5(3) . . ?
O4 C73 H73A 109.8 . . ?
O4 C73 H73B 109.8 . . ?
H73A C73 H73B 108.2 . . ?
O4 C74 H74A 109.5 . . ?
O4 C74 H74B 109.5 . . ?
O4 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O5 C75 H75A 108.4 . . ?
O5 C75 H75B 108.4 . . ?
O6 C75 O5 115.6(2) . . ?
O6 C75 H75A 108.4 . . ?
O6 C75 H75B 108.4 . . ?
H75A C75 H75B 107.5 . . ?
O6 C76 H76A 109.5 . . ?
O6 C76 H76B 109.5 . . ?
O6 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O7 C77 H77A 108.9 . . ?
O7 C77 H77B 108.9 . . ?
O8 C77 O7 113.20(19) . . ?
O8 C77 H77A 108.9 . . ?
O8 C77 H77B 108.9 . . ?
H77A C77 H77B 107.8 . . ?
O8 C78 H78A 109.5 . . ?
O8 C78 H78B 109.5 . . ?
O8 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N9 C79 H79 117.0 . . ?
N9 C79 C80 125.9(2) . . ?
C80 C79 H79 117.0 . . ?
C79 C80 H80 120.5 . . ?
C79 C80 C81 119.0(2) . . ?
C81 C80 H80 120.5 . . ?
C80 C81 C82 115.9(2) . . ?
C84 C81 C80 123.13(19) . . ?
C84 C81 C82 120.7(2) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 119.9(2) . . ?
C83 C82 H82 120.0 . . ?
N9 C83 C82 123.29(18) . . ?
N9 C83 H83 118.4 . . ?
C82 C83 H83 118.4 . . ?
C85 C84 C81 173.1(2) . . ?
C84 C85 C86 174.8(3) . . ?
C87 C86 C85 119.3(2) . . ?
C87 C86 C95 121.0(2) . . ?
C95 C86 C85 119.6(2) . . ?
C86 C87 H87 119.7 . . ?
C86 C87 C88 120.5(2) . . ?
C88 C87 H87 119.7 . . ?
C89 C88 C87 121.3(2) . . ?
C89 C88 C93 119.1(2) . . ?
C93 C88 C87 119.5(2) . . ?
C88 C89 H89 119.0 . . ?
C90 C89 C88 122.1(2) . . ?
C90 C89 H89 119.0 . . ?
C89 C90 H90 120.6 . . ?
C89 C90 C91 118.7(2) . . ?
C91 C90 H90 120.6 . . ?
O9 C91 C90 122.2(2) . . ?
O9 C91 C92 116.4(2) . . ?
C92 C91 C90 121.4(2) . . ?
C91 C92 C93 119.0(2) . . ?
C91 C92 C96 119.4(2) . . ?
C93 C92 C96 121.5(2) . . ?
C88 C93 C94 117.0(2) . . ?
C92 C93 C88 119.6(2) . . ?
C92 C93 C94 123.4(2) . . ?
C93 C94 H94 118.4 . . ?
C95 C94 C93 123.3(2) . . ?
C95 C94 H94 118.4 . . ?
C86 C95 H95 120.7 . . ?
C94 C95 C86 118.6(2) . . ?
C94 C95 H95 120.7 . . ?
C97 C96 C92 119.9(2) . . ?
C97 C96 C105 118.9(2) . . ?
C105 C96 C92 121.2(2) . . ?
O11 C97 C96 116.2(2) . . ?
O11 C97 C98 122.1(2) . . ?
C96 C97 C98 121.6(2) . . ?
C97 C98 H98 118.9 . . ?
C99 C98 C97 122.1(2) . . ?
C99 C98 H98 118.9 . . ?
C98 C99 H99 120.4 . . ?
C98 C99 C100 119.1(3) . . ?
C100 C99 H99 120.4 . . ?
C99 C100 C105 119.2(2) . . ?
C101 C100 C99 122.8(3) . . ?
C101 C100 C105 118.0(3) . . ?
C100 C101 H101 118.8 . . ?
C102 C101 C100 122.5(3) . . ?
C102 C101 H101 118.8 . . ?
C101 C102 C103 119.2(3) . . ?
C101 C102 C106 123.2(3) . . ?
C103 C102 C106 117.5(3) . . ?
C102 C103 H103 119.0 . . ?
C104 C103 C102 122.1(3) . . ?
C104 C103 H103 119.0 . . ?
C103 C104 H104 119.8 . . ?
C103 C104 C105 120.4(2) . . ?
C105 C104 H104 119.8 . . ?
C96 C105 C100 119.0(2) . . ?
C104 C105 C96 123.1(2) . . ?
C104 C105 C100 117.8(2) . . ?
C107 C106 C102 173.3(4) . . ?
C106 C107 C108 171.4(4) . . ?
C109 C108 C107 122.6(3) . . ?
C109 C108 C112 120.4(3) . . ?
C112 C108 C107 116.8(3) . . ?
C108 C109 H109 121.4 . . ?
C108 C109 C110 117.2(3) . . ?
C110 C109 H109 121.4 . . ?
N4 C110 C109 125.9(3) . . ?
N4 C110 H110 117.1 . . ?
C109 C110 H110 117.1 . . ?
N4 C111 H111 118.2 . . ?
N4 C111 C112 123.6(3) . . ?
C112 C111 H111 118.2 . . ?
C108 C112 C111 117.1(3) . . ?
C108 C112 H112 121.4 . . ?
C111 C112 H112 121.4 . . ?
N6 C113 H113 118.3 . . ?
N6 C113 C114 123.3(3) . . ?
C114 C113 H113 118.3 . . ?
C113 C114 H114 119.8 . . ?
C115 C114 C113 120.3(3) . . ?
C115 C114 H114 119.8 . . ?
C114 C115 C116 117.8(3) . . ?
C114 C115 C118 123.0(3) . . ?
C116 C115 C118 119.1(3) . . ?
C115 C116 H116 121.0 . . ?
C115 C116 C117 118.0(4) . . ?
C117 C116 H116 121.0 . . ?
N6 C117 C116 125.2(3) . . ?
N6 C117 H117 117.4 . . ?
C116 C117 H117 117.4 . . ?
C119 C118 C115 173.5(3) . . ?
C118 C119 C120 178.1(4) . . ?
C121 C120 C119 120.3(3) . . ?
C121 C120 C129 117.7(3) . . ?
C129 C120 C119 122.0(3) . . ?
C120 C121 H121 119.4 . . ?
C120 C121 C122 121.1(3) . . ?
C122 C121 H121 119.4 . . ?
C121 C122 C123 122.3(3) . . ?
C121 C122 C127 119.6(2) . . ?
C127 C122 C123 118.0(2) . . ?
C122 C123 H123 119.1 . . ?
C124 C123 C122 121.7(3) . . ?
C124 C123 H123 119.1 . . ?
C123 C124 H124 118.8 . . ?
C123 C124 C125 122.4(3) . . ?
C125 C124 H124 118.8 . . ?
O13 C125 C124 123.4(2) . . ?
C126 C125 O13 117.1(2) . . ?
C126 C125 C124 119.5(3) . . ?
C125 C126 C127 118.9(2) . . ?
C125 C126 C130 120.7(3) . . ?
C127 C126 C130 120.4(2) . . ?
C122 C127 C126 119.5(2) . . ?
C122 C127 C128 117.7(2) . . ?
C126 C127 C128 122.8(2) . . ?
C127 C128 H128 119.5 . . ?
C129 C128 C127 120.9(3) . . ?
C129 C128 H128 119.5 . . ?
C120 C129 H129 118.6 . . ?
C128 C129 C120 122.8(3) . . ?
C128 C129 H129 118.6 . . ?
C131 C130 C126 121.1(2) . . ?
C131 C130 C139 118.2(2) . . ?
C139 C130 C126 120.5(2) . . ?
O15 C131 C132 121.1(2) . . ?
C130 C131 O15 116.8(2) . . ?
C130 C131 C132 122.0(2) . . ?
C131 C132 H132 119.9 . . ?
C133 C132 C131 120.2(2) . . ?
C133 C132 H132 119.9 . . ?
C132 C133 H133 119.7 . . ?
C132 C133 C134 120.5(3) . . ?
C134 C133 H133 119.7 . . ?
C133 C134 C135 120.8(3) . . ?
C133 C134 C139 120.1(2) . . ?
C139 C134 C135 119.1(2) . . ?
C134 C135 H135 120.4 . . ?
C136 C135 C134 119.1(2) . . ?
C136 C135 H135 120.4 . . ?
C135 C136 C137 120.3(2) . . ?
C135 C136 C140 117.5(2) . . ?
C137 C136 C140 122.1(2) . . ?
C136 C137 H137 119.5 . . ?
C138 C137 C136 121.0(2) . . ?
C138 C137 H137 119.5 . . ?
C137 C138 H138 119.5 . . ?
C137 C138 C139 121.1(3) . . ?
C139 C138 H138 119.5 . . ?
C134 C139 C130 118.8(2) . . ?
C138 C139 C130 121.9(2) . . ?
C138 C139 C134 119.4(2) . . ?
C141 C140 C136 178.1(3) . . ?
C140 C141 C142 174.9(3) . . ?
C141 C142 C146 122.1(2) . . ?
C143 C142 C141 121.7(2) . . ?
C143 C142 C146 116.2(2) . . ?
C142 C143 H143 119.6 . . ?
C142 C143 C144 120.7(2) . . ?
C144 C143 H143 119.6 . . ?
N11 C144 C143 122.94(19) . . ?
N11 C144 H144 118.5 . . ?
C143 C144 H144 118.5 . . ?
N11 C145 H145 118.2 . . ?
C146 C145 N11 123.6(2) . . ?
C146 C145 H145 118.2 . . ?
C142 C146 H146 119.9 . . ?
C145 C146 C142 120.2(2) . . ?
C145 C146 H146 119.9 . . ?
N7 C147 B3 176.3(3) . . ?
N8 C148 B4 175.9(3) . . ?
O9 C149 H14A 109.2 . . ?
O9 C149 H14B 109.2 . . ?
O10 C149 O9 112.1(2) . . ?
O10 C149 H14A 109.2 . . ?
O10 C149 H14B 109.2 . . ?
H14A C149 H14B 107.9 . . ?
O10 C150 H15A 109.5 . . ?
O10 C150 H15B 109.5 . . ?
O10 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
O11 C151 O12 103.7(2) . . ?
O11 C151 H15D 111.0 . . ?
O11 C151 H15E 111.0 . . ?
O12 C151 H15D 111.0 . . ?
O12 C151 H15E 111.0 . . ?
H15D C151 H15E 109.0 . . ?
O12 C152 H15F 109.5 . . ?
O12 C152 H15G 109.5 . . ?
O12 C152 H15H 109.5 . . ?
H15F C152 H15G 109.5 . . ?
H15F C152 H15H 109.5 . . ?
H15G C152 H15H 109.5 . . ?
O13 C153 H15I 108.7 . . ?
O13 C153 H15J 108.7 . . ?
O14 C153 O13 114.3(2) . . ?
O14 C153 H15I 108.7 . . ?
O14 C153 H15J 108.7 . . ?
H15I C153 H15J 107.6 . . ?
O14 C154 H15K 109.5 . . ?
O14 C154 H15L 109.5 . . ?
O14 C154 H15M 109.5 . . ?
H15K C154 H15L 109.5 . . ?
H15K C154 H15M 109.5 . . ?
H15L C154 H15M 109.5 . . ?
O15 C155 H15N 111.2 . . ?
O15 C155 H15O 111.2 . . ?
O16 C155 O15 102.7(2) . . ?
O16 C155 H15N 111.2 . . ?
O16 C155 H15O 111.2 . . ?
H15N C155 H15O 109.1 . . ?
O16 C156 H15P 109.5 . . ?
O16 C156 H15Q 109.5 . . ?
O16 C156 H15R 109.5 . . ?
H15P C156 H15Q 109.5 . . ?
H15P C156 H15R 109.5 . . ?
H15Q C156 H15R 109.5 . . ?
N1 C1 B1 165.7(4) . . ?
C147 B3 H3A 109.5 . . ?
C147 B3 H3B 109.5 . . ?
C147 B3 H3C 109.5 . . ?
H3A B3 H3B 109.5 . . ?
H3A B3 H3C 109.5 . . ?
H3B B3 H3C 109.5 . . ?
C148 B4 H4A 109.5 . . ?
C148 B4 H4B 109.5 . . ?
C148 B4 H4C 109.5 . . ?
H4A B4 H4B 109.5 . . ?
H4A B4 H4C 109.5 . . ?
H4B B4 H4C 109.5 . . ?
C2 B2 H2A 109.5 . . ?
C2 B2 H2B 109.5 . . ?
C2 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
C1 B1 H1A 109.5 . . ?
C1 B1 H1B 109.5 . . ?
C1 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 868.3 electrons were found in a volume of 3243.4Å^3 in 1-CH³OH-160K void. This is consistent with the presence of about 12[CH3OH ] per formula unit which account for 864.0 electrons.
;
_olex2_submission_special_instructions 'No special instructions were received'
